#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:10:44 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/85/7238587.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_7238587
loop_
_publ_author_name
'Najar, Adel M.'
'Tidmarsh, Ian S.'
'Ward, Michael D.'
_publ_section_title
;
 An octanuclear helical ‘molecular wheel’ from hierarchical
 assembly of four dinuclear Cu2 units in a mixed-ligand array
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              1326
_journal_paper_doi               10.1039/c2ra01177h
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C202 H182 Cl8 Cu8 N50 O38'
_chemical_formula_weight         4709.90
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.5940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.5021(11)
_cell_length_b                   15.4876(4)
_cell_length_c                   42.4530(12)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.25
_cell_volume                     22420.5(11)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            202537
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.60
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.7829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;

Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_diff_density_max         2.112
_refine_diff_density_min         -2.027
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2516
_refine_ls_number_reflns         45897
_refine_ls_number_restraints     1407
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3292
_refine_ls_wR_factor_ref         0.3609
_reflns_number_gt                24306
_reflns_number_total             45897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01177h.txt
_cod_data_source_block           imw1391_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2/c '
_cod_database_code               7238587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28696(3) 0.89915(6) 0.10386(2) 0.0288(2) Uani 1 1 d . . .
Cu2 Cu 0.57140(3) 0.66298(6) 0.09212(2) 0.0318(2) Uani 1 1 d . . .
Cu3 Cu 0.28422(2) 0.64905(6) 0.10742(2) 0.0275(2) Uani 1 1 d . . .
Cu4 Cu 0.58472(3) 0.91112(6) 0.10944(2) 0.0312(2) Uani 1 1 d . . .
N111 N 0.19488(19) 0.5113(4) 0.40397(16) 0.0397(16) Uani 1 1 d . . .
C112 C 0.1562(3) 0.5313(5) 0.3851(2) 0.044(2) Uani 1 1 d . . .
C113 C 0.1404(3) 0.6037(6) 0.3923(3) 0.065(3) Uani 1 1 d . . .
H113 H 0.1136 0.6174 0.3790 0.077 Uiso 1 1 calc R . .
C114 C 0.1628(4) 0.6556(8) 0.4182(3) 0.080(3) Uani 1 1 d . . .
H114 H 0.1518 0.7059 0.4234 0.096 Uiso 1 1 calc R . .
C115 C 0.2029(4) 0.6359(7) 0.4379(3) 0.068(3) Uani 1 1 d . . .
H115 H 0.2192 0.6726 0.4562 0.081 Uiso 1 1 calc R . .
C116 C 0.2171(3) 0.5642(6) 0.4299(2) 0.052(2) Uani 1 1 d . . .
H116 H 0.2439 0.5498 0.4430 0.063 Uiso 1 1 calc R . .
N121 N 0.12373(18) 0.3722(4) 0.31950(15) 0.0376(15) Uani 1 1 d . . .
N122 N 0.15154(18) 0.4100(4) 0.34804(16) 0.0366(15) Uani 1 1 d . . .
C123 C 0.0888(3) 0.4105(6) 0.3104(2) 0.051(2) Uani 1 1 d . . .
H123 H 0.0652 0.3943 0.2914 0.061 Uiso 1 1 calc R . .
C124 C 0.0928(2) 0.4767(7) 0.3329(2) 0.057(3) Uani 1 1 d . . .
H124 H 0.0733 0.5159 0.3329 0.068 Uiso 1 1 calc R . .
C125 C 0.1341(2) 0.4731(5) 0.3569(2) 0.0403(19) Uani 1 1 d . . .
C126 C 0.1352(2) 0.3108(5) 0.30001(18) 0.0346(18) Uani 1 1 d . . .
H12A H 0.1135 0.2695 0.2884 0.042 Uiso 1 1 calc R . .
H12B H 0.1582 0.2778 0.3160 0.042 Uiso 1 1 calc R . .
N131 N 0.04092(19) 0.0400(3) 0.08879(16) 0.081(3) Uani 1 1 d GU . .
C132 C 0.0152(2) 0.0242(4) 0.10407(15) 0.072(3) Uani 1 1 d GU . .
C133 C -0.0108(2) -0.0448(5) 0.09288(19) 0.090(3) Uani 1 1 d GU . .
H133 H -0.0284 -0.0556 0.1033 0.107 Uiso 1 1 calc R . .
C134 C -0.0111(2) -0.0980(4) 0.06640(19) 0.106(4) Uani 1 1 d GU . .
H134 H -0.0288 -0.1451 0.0588 0.127 Uiso 1 1 calc R . .
C135 C 0.0146(2) -0.0822(4) 0.05112(16) 0.095(4) Uani 1 1 d GU . .
H135 H 0.0145 -0.1185 0.0330 0.114 Uiso 1 1 calc R . .
C136 C 0.0406(2) -0.0132(5) 0.06231(17) 0.103(4) Uani 1 1 d GU . .
H136 H 0.0582 -0.0024 0.0519 0.123 Uiso 1 1 calc R . .
N141 N 0.04939(13) 0.1689(3) 0.17547(11) 0.0414(16) Uani 1 1 d GU . .
N142 N 0.04938(13) 0.1325(3) 0.14477(12) 0.0402(16) Uani 1 1 d GU . .
C143 C 0.01883(17) 0.0703(3) 0.13210(13) 0.062(2) Uani 1 1 d GU . .
C144 C -0.00003(14) 0.0683(4) 0.15497(17) 0.062(2) Uani 1 1 d GU . .
H144 H -0.0215 0.0324 0.1527 0.074 Uiso 1 1 calc R . .
C145 C 0.01886(16) 0.1292(4) 0.18178(14) 0.055(2) Uani 1 1 d GU . .
H145 H 0.0122 0.1413 0.2006 0.066 Uiso 1 1 calc R . .
C146 C 0.0804(2) 0.2194(5) 0.19707(19) 0.0361(18) Uani 1 1 d . . .
H14A H 0.0712 0.2577 0.2108 0.043 Uiso 1 1 calc R . .
H14B H 0.0893 0.2564 0.1828 0.043 Uiso 1 1 calc R . .
C151 C 0.1509(2) 0.3066(6) 0.24734(18) 0.0390(19) Uani 1 1 d . . .
C152 C 0.1456(2) 0.3552(5) 0.27277(18) 0.0306(17) Uani 1 1 d . . .
C153 C 0.1514(2) 0.4450(5) 0.27356(18) 0.0367(19) Uani 1 1 d . . .
H153 H 0.1484 0.4790 0.2909 0.044 Uiso 1 1 calc R . .
C154 C 0.1614(2) 0.4841(5) 0.24878(19) 0.0380(19) Uani 1 1 d . . .
H154 H 0.1646 0.5450 0.2490 0.046 Uiso 1 1 calc R . .
C155 C 0.1669(2) 0.4356(6) 0.22419(19) 0.042(2) Uani 1 1 d . . .
H155 H 0.1747 0.4623 0.2079 0.051 Uiso 1 1 calc R . .
C156 C 0.1611(2) 0.3503(6) 0.2233(2) 0.043(2) Uani 1 1 d . . .
H156 H 0.1640 0.3177 0.2056 0.051 Uiso 1 1 calc R . .
C161 C 0.1475(2) 0.2082(5) 0.24511(19) 0.0375(19) Uani 1 1 d . . .
C162 C 0.1146(2) 0.1661(5) 0.22151(18) 0.0311(17) Uani 1 1 d . . .
C163 C 0.1144(2) 0.0759(5) 0.21942(19) 0.0348(18) Uani 1 1 d . . .
H163 H 0.0921 0.0473 0.2027 0.042 Uiso 1 1 calc R . .
C164 C 0.1460(2) 0.0278(6) 0.24132(19) 0.043(2) Uani 1 1 d . . .
H164 H 0.1455 -0.0335 0.2401 0.052 Uiso 1 1 calc R . .
C165 C 0.1788(3) 0.0714(6) 0.2655(2) 0.048(2) Uani 1 1 d . . .
H165 H 0.2006 0.0391 0.2809 0.058 Uiso 1 1 calc R . .
C166 C 0.1797(2) 0.1592(7) 0.2672(2) 0.055(2) Uani 1 1 d . . .
H166 H 0.2024 0.1876 0.2834 0.066 Uiso 1 1 calc R . .
N211 N 0.2187(2) 0.0489(4) 0.37517(19) 0.085(3) Uani 1 1 d GU . .
C212 C 0.1845(2) 0.0201(5) 0.3482(2) 0.090(3) Uani 1 1 d GU . .
C213 C 0.1848(3) -0.0553(5) 0.33063(19) 0.115(4) Uani 1 1 d GU . .
H213 H 0.1615 -0.0750 0.3122 0.138 Uiso 1 1 calc R . .
C214 C 0.2194(3) -0.1020(4) 0.3400(2) 0.109(4) Uani 1 1 d GU . .
H214 H 0.2196 -0.1535 0.3279 0.131 Uiso 1 1 calc R . .
C215 C 0.2536(3) -0.0732(5) 0.3669(2) 0.114(4) Uani 1 1 d GU . .
H215 H 0.2773 -0.1051 0.3733 0.137 Uiso 1 1 calc R . .
C216 C 0.2533(2) 0.0023(5) 0.3845(2) 0.096(3) Uani 1 1 d GU . .
H216 H 0.2767 0.0219 0.4029 0.115 Uiso 1 1 calc R . .
N221 N 0.1170(2) 0.1742(5) 0.35087(17) 0.0486(18) Uani 1 1 d U . .
N222 N 0.1525(2) 0.1404(4) 0.36272(17) 0.0415(16) Uani 1 1 d U . .
C223 C 0.1505(4) 0.0743(7) 0.3404(3) 0.067(3) Uani 1 1 d U . .
C224 C 0.1135(4) 0.0657(8) 0.3153(3) 0.083(3) Uani 1 1 d U . .
H224 H 0.1042 0.0240 0.2973 0.100 Uiso 1 1 calc R . .
C225 C 0.0921(3) 0.1317(7) 0.3219(3) 0.072(3) Uani 1 1 d U . .
H225 H 0.0652 0.1445 0.3087 0.086 Uiso 1 1 calc R . .
C226 C 0.1078(2) 0.2361(6) 0.3727(2) 0.049(2) Uani 1 1 d . . .
H22A H 0.0854 0.2725 0.3578 0.059 Uiso 1 1 calc R . .
H22B H 0.1307 0.2744 0.3844 0.059 Uiso 1 1 calc R . .
N231 N -0.09723(18) 0.5026(4) 0.37427(17) 0.0395(16) Uani 1 1 d . . .
C232 C -0.0928(2) 0.5268(5) 0.3456(2) 0.0390(19) Uani 1 1 d . . .
C233 C -0.1115(2) 0.5990(5) 0.3268(2) 0.047(2) Uani 1 1 d . . .
H233 H -0.1078 0.6159 0.3069 0.057 Uiso 1 1 calc R . .
C234 C -0.1359(3) 0.6464(6) 0.3374(3) 0.058(3) Uani 1 1 d . . .
H234 H -0.1500 0.6946 0.3242 0.069 Uiso 1 1 calc R . .
C235 C -0.1397(2) 0.6234(6) 0.3671(2) 0.052(2) Uani 1 1 d . . .
H235 H -0.1551 0.6572 0.3754 0.062 Uiso 1 1 calc R . .
C236 C -0.1203(2) 0.5488(6) 0.3852(2) 0.052(2) Uani 1 1 d . . .
H236 H -0.1235 0.5311 0.4053 0.062 Uiso 1 1 calc R . .
N241 N -0.02097(17) 0.3775(4) 0.34712(15) 0.0335(14) Uani 1 1 d . . .
N242 N -0.04544(17) 0.4131(4) 0.36035(15) 0.0350(15) Uani 1 1 d . . .
C243 C -0.0659(2) 0.4730(5) 0.33673(19) 0.0360(18) Uani 1 1 d . . .
C244 C -0.0553(2) 0.4785(5) 0.30930(19) 0.0393(19) Uani 1 1 d . . .
H244 H -0.0657 0.5159 0.2898 0.047 Uiso 1 1 calc R . .
C245 C -0.0262(2) 0.4174(6) 0.31658(19) 0.043(2) Uani 1 1 d . . .
H245 H -0.0122 0.4050 0.3029 0.051 Uiso 1 1 calc R . .
C246 C 0.0121(2) 0.3238(5) 0.36942(19) 0.0363(18) Uani 1 1 d . . .
H24A H 0.0211 0.2879 0.3549 0.044 Uiso 1 1 calc R . .
H24B H 0.0034 0.2846 0.3833 0.044 Uiso 1 1 calc R . .
C251 C 0.0848(2) 0.2410(6) 0.4204(3) 0.055(3) Uani 1 1 d . . .
C252 C 0.0976(2) 0.1915(6) 0.4000(2) 0.050(2) Uani 1 1 d . . .
C253 C 0.1028(2) 0.1037(7) 0.4051(2) 0.058(3) Uani 1 1 d . . .
H253 H 0.1110 0.0705 0.3904 0.069 Uiso 1 1 calc R . .
C254 C 0.0961(3) 0.0620(7) 0.4320(3) 0.063(3) Uani 1 1 d . . .
H254 H 0.1001 0.0015 0.4355 0.075 Uiso 1 1 calc R . .
C255 C 0.0844(4) 0.1084(9) 0.4520(3) 0.094(4) Uani 1 1 d . . .
H255 H 0.0795 0.0806 0.4697 0.113 Uiso 1 1 calc R . .
C256 C 0.0787(4) 0.2037(8) 0.4473(3) 0.085(4) Uani 1 1 d . . .
H256 H 0.0713 0.2373 0.4623 0.102 Uiso 1 1 calc R . .
C261 C 0.0803(2) 0.3395(6) 0.4180(2) 0.046(2) Uani 1 1 d . . .
C262 C 0.0461(2) 0.3793(6) 0.3937(2) 0.040(2) Uani 1 1 d . . .
C263 C 0.0435(2) 0.4678(6) 0.3934(2) 0.042(2) Uani 1 1 d . . .
H263 H 0.0208 0.4956 0.3769 0.050 Uiso 1 1 calc R . .
C264 C 0.0739(2) 0.5171(7) 0.4172(2) 0.055(2) Uani 1 1 d . . .
H264 H 0.0719 0.5783 0.4161 0.066 Uiso 1 1 calc R . .
C265 C 0.1064(3) 0.4799(9) 0.4419(3) 0.079(4) Uani 1 1 d . . .
H265 H 0.1267 0.5140 0.4583 0.094 Uiso 1 1 calc R . .
C266 C 0.1087(3) 0.3904(9) 0.4422(3) 0.075(4) Uani 1 1 d . . .
H266 H 0.1307 0.3632 0.4597 0.091 Uiso 1 1 calc R . .
N311 N 0.23329(17) 0.4782(4) 0.35801(15) 0.0332(14) Uani 1 1 d . . .
C312 C 0.24866(19) 0.4276(5) 0.33995(18) 0.0302(17) Uani 1 1 d . . .
C313 C 0.2590(2) 0.4654(5) 0.31559(19) 0.0357(18) Uani 1 1 d . . .
H313 H 0.2694 0.4303 0.3031 0.043 Uiso 1 1 calc R . .
C314 C 0.2548(2) 0.5512(5) 0.3090(2) 0.0369(18) Uani 1 1 d . . .
H314 H 0.2621 0.5761 0.2921 0.044 Uiso 1 1 calc R . .
C315 C 0.2398(2) 0.6011(5) 0.3271(2) 0.042(2) Uani 1 1 d . . .
H315 H 0.2366 0.6616 0.3233 0.051 Uiso 1 1 calc R . .
C316 C 0.2293(2) 0.5607(5) 0.3512(2) 0.0400(19) Uani 1 1 d . . .
H316 H 0.2185 0.5954 0.3635 0.048 Uiso 1 1 calc R . .
N321 N 0.23755(17) 0.2233(4) 0.37291(16) 0.0388(16) Uani 1 1 d . . .
N322 N 0.23537(17) 0.3105(4) 0.37034(16) 0.0326(14) Uani 1 1 d . . .
C323 C 0.24958(19) 0.3358(5) 0.34728(18) 0.0305(17) Uani 1 1 d . . .
C324 C 0.2628(2) 0.2636(5) 0.33522(18) 0.0308(17) Uani 1 1 d . . .
H324 H 0.2749 0.2618 0.3195 0.037 Uiso 1 1 calc R . .
C325 C 0.2541(2) 0.1962(5) 0.35179(18) 0.0336(17) Uani 1 1 d . . .
H325 H 0.2592 0.1374 0.3488 0.040 Uiso 1 1 calc R . .
N411 N 0.20887(16) 0.0840(4) 0.43766(12) 0.0560(19) Uani 1 1 d GU . .
C412 C 0.20775(16) 0.1356(3) 0.46402(15) 0.053(2) Uani 1 1 d GU . .
C413 C 0.20342(17) 0.0981(4) 0.49197(12) 0.066(3) Uani 1 1 d GU . .
H413 H 0.2027 0.1334 0.5100 0.080 Uiso 1 1 calc R . .
C414 C 0.20020(18) 0.0090(4) 0.49355(14) 0.067(3) Uani 1 1 d GU . .
H414 H 0.1972 -0.0167 0.5126 0.080 Uiso 1 1 calc R . .
C415 C 0.20131(19) -0.0427(3) 0.46719(17) 0.076(3) Uani 1 1 d GU . .
H415 H 0.1991 -0.1036 0.4683 0.092 Uiso 1 1 calc R . .
C416 C 0.20564(18) -0.0051(4) 0.43925(14) 0.065(2) Uani 1 1 d GU . .
H416 H 0.2064 -0.0404 0.4212 0.078 Uiso 1 1 calc R . .
N421 N 0.21255(18) 0.3393(5) 0.42797(16) 0.0411(16) Uani 1 1 d U . .
N422 N 0.21304(18) 0.2516(5) 0.42970(17) 0.0432(16) Uani 1 1 d U . .
C423 C 0.2089(2) 0.2261(6) 0.4583(2) 0.046(2) Uani 1 1 d U . .
C424 C 0.2064(2) 0.2978(7) 0.4757(2) 0.055(2) Uani 1 1 d U . .
H424 H 0.2038 0.2993 0.4970 0.066 Uiso 1 1 calc R . .
C425 C 0.2083(2) 0.3675(7) 0.45664(19) 0.049(2) Uani 1 1 d U . .
H425 H 0.2068 0.4262 0.4625 0.059 Uiso 1 1 calc R . .
N511 N 0.12445(15) 0.0753(4) 0.13735(12) 0.0562(19) Uani 1 1 d GU . .
C512 C 0.15762(18) 0.1244(3) 0.15590(15) 0.055(2) Uani 1 1 d GU . .
C513 C 0.19072(14) 0.0856(4) 0.18091(15) 0.062(2) Uani 1 1 d GU . .
H513 H 0.2134 0.1192 0.1936 0.075 Uiso 1 1 calc R . .
C514 C 0.19064(15) -0.0023(4) 0.18738(14) 0.066(3) Uani 1 1 d GU . .
H514 H 0.2133 -0.0288 0.2045 0.079 Uiso 1 1 calc R . .
C515 C 0.15747(19) -0.0515(3) 0.16884(17) 0.069(3) Uani 1 1 d GU . .
H515 H 0.1574 -0.1116 0.1733 0.083 Uiso 1 1 calc R . .
C516 C 0.12437(16) -0.0127(4) 0.14383(15) 0.068(3) Uani 1 1 d GU . .
H516 H 0.1017 -0.0463 0.1312 0.082 Uiso 1 1 calc R . .
N521 N 0.11658(13) 0.3287(3) 0.11978(12) 0.0462(17) Uani 1 1 d GU . .
N522 N 0.11486(13) 0.2389(3) 0.12579(13) 0.0489(17) Uani 1 1 d GU . .
C523 C 0.15355(16) 0.2099(3) 0.14648(14) 0.051(2) Uani 1 1 d GU . .
C524 C 0.17918(11) 0.2818(4) 0.15326(14) 0.051(2) Uani 1 1 d GU . .
H524 H 0.2068 0.2810 0.1665 0.062 Uiso 1 1 calc R . .
C525 C 0.15633(15) 0.3552(3) 0.13675(15) 0.050(2) Uani 1 1 d GU . .
H525 H 0.1660 0.4121 0.1370 0.060 Uiso 1 1 calc R . .
N611 N 0.02548(19) 0.4732(5) 0.06385(16) 0.0410(16) Uani 1 1 d . . .
C612 C -0.0028(2) 0.4236(6) 0.03880(19) 0.044(2) Uani 1 1 d . . .
C613 C -0.0373(3) 0.4631(6) 0.0142(2) 0.049(2) Uani 1 1 d . . .
H613 H -0.0569 0.4289 -0.0027 0.059 Uiso 1 1 calc R . .
C614 C -0.0422(3) 0.5472(7) 0.0149(2) 0.059(3) Uani 1 1 d . . .
H614 H -0.0656 0.5729 -0.0015 0.070 Uiso 1 1 calc R . .
C615 C -0.0137(3) 0.5990(7) 0.0393(2) 0.055(2) Uani 1 1 d . . .
H615 H -0.0166 0.6599 0.0394 0.066 Uiso 1 1 calc R . .
C616 C 0.0194(3) 0.5575(6) 0.0637(2) 0.046(2) Uani 1 1 d . . .
H616 H 0.0385 0.5917 0.0811 0.056 Uiso 1 1 calc R . .
N621 N 0.0391(2) 0.2185(5) 0.06843(16) 0.0477(18) Uani 1 1 d . . .
N622 N 0.03649(19) 0.3056(4) 0.07022(15) 0.0391(16) Uani 1 1 d . . .
C623 C 0.0052(2) 0.3335(6) 0.04087(18) 0.042(2) Uani 1 1 d . . .
C624 C -0.0118(3) 0.2632(6) 0.0197(2) 0.053(2) Uani 1 1 d . . .
H624 H -0.0336 0.2625 -0.0023 0.064 Uiso 1 1 calc R . .
C625 C 0.0101(3) 0.1952(7) 0.0381(2) 0.058(3) Uani 1 1 d . . .
H625 H 0.0054 0.1372 0.0302 0.070 Uiso 1 1 calc R . .
Cu1A Cu 0.21682(3) 0.40523(6) 0.39060(2) 0.0349(2) Uani 1 1 d . . .
Cu2A Cu 0.07726(3) 0.14722(7) 0.10620(3) 0.0525(3) Uani 1 1 d . . .
Cu3A Cu 0.21591(3) 0.15634(7) 0.40001(3) 0.0508(3) Uani 1 1 d . . .
Cu4A Cu 0.06875(3) 0.39777(6) 0.09961(2) 0.0374(3) Uani 1 1 d . . .
N11A N 0.28388(17) 1.0033(4) 0.13131(15) 0.0309(14) Uani 1 1 d . . .
C12A C 0.3162(2) 1.0268(5) 0.15992(18) 0.0305(17) Uani 1 1 d . . .
C13A C 0.3153(3) 1.0983(5) 0.1786(2) 0.045(2) Uani 1 1 d . . .
H13A H 0.3376 1.1124 0.1992 0.054 Uiso 1 1 calc R . .
C14A C 0.2826(3) 1.1499(5) 0.1680(2) 0.043(2) Uani 1 1 d . . .
H14C H 0.2825 1.2011 0.1803 0.052 Uiso 1 1 calc R . .
C15A C 0.2495(3) 1.1257(5) 0.1388(2) 0.045(2) Uani 1 1 d . . .
H15A H 0.2261 1.1589 0.1314 0.054 Uiso 1 1 calc R . .
C16A C 0.2510(2) 1.0522(5) 0.1205(2) 0.0387(19) Uani 1 1 d . . .
H16A H 0.2287 1.0362 0.1001 0.046 Uiso 1 1 calc R . .
N21A N 0.38507(17) 0.8737(4) 0.15811(17) 0.0371(16) Uani 1 1 d . . .
N22A N 0.34898(17) 0.9095(4) 0.14518(15) 0.0295(14) Uani 1 1 d . . .
C23A C 0.3507(2) 0.9717(5) 0.16821(19) 0.0344(18) Uani 1 1 d . . .
C24A C 0.3881(2) 0.9734(6) 0.19549(19) 0.043(2) Uani 1 1 d . . .
H24C H 0.3971 1.0106 0.2150 0.052 Uiso 1 1 calc R . .
C25A C 0.4087(2) 0.9112(5) 0.18821(19) 0.040(2) Uani 1 1 d . . .
H25A H 0.4353 0.8964 0.2020 0.048 Uiso 1 1 calc R . .
C26A C 0.3963(2) 0.8175(5) 0.1365(2) 0.0383(19) Uani 1 1 d . . .
H26A H 0.3735 0.7817 0.1219 0.046 Uiso 1 1 calc R . .
H26B H 0.4173 0.7781 0.1515 0.046 Uiso 1 1 calc R . .
N31A N 0.59942(16) 0.5501(4) 0.11170(15) 0.0301(14) Uani 1 1 d . . .
C32A C 0.5974(2) 0.5171(5) 0.14072(18) 0.0306(17) Uani 1 1 d . . .
C33A C 0.6183(2) 0.4429(5) 0.1562(2) 0.042(2) Uani 1 1 d . . .
H33A H 0.6172 0.4207 0.1767 0.051 Uiso 1 1 calc R . .
C34A C 0.6408(3) 0.4015(6) 0.1419(2) 0.051(2) Uani 1 1 d . . .
H34A H 0.6554 0.3514 0.1526 0.061 Uiso 1 1 calc R . .
C35A C 0.6416(2) 0.4342(6) 0.1117(2) 0.047(2) Uani 1 1 d . . .
H35A H 0.6561 0.4062 0.1009 0.056 Uiso 1 1 calc R . .
C36A C 0.6205(2) 0.5089(5) 0.09774(18) 0.0354(18) Uani 1 1 d . . .
H36A H 0.6211 0.5317 0.0772 0.042 Uiso 1 1 calc R . .
N41A N 0.53018(16) 0.6584(4) 0.15325(14) 0.0280(13) Uani 1 1 d U . .
N42A N 0.55203(16) 0.6309(4) 0.13624(14) 0.0271(13) Uani 1 1 d U . .
C43A C 0.5726(2) 0.5630(5) 0.15393(18) 0.0320(16) Uani 1 1 d U . .
C44A C 0.5648(2) 0.5469(5) 0.18319(18) 0.0340(17) Uani 1 1 d U . .
H44A H 0.5761 0.5035 0.2003 0.041 Uiso 1 1 calc R . .
C45A C 0.5373(2) 0.6075(5) 0.18167(19) 0.0339(16) Uani 1 1 d U . .
H45A H 0.5254 0.6130 0.1974 0.041 Uiso 1 1 calc R . .
C46A C 0.49909(19) 0.7204(4) 0.13721(18) 0.0298(16) Uani 1 1 d . . .
H46A H 0.5078 0.7650 0.1252 0.036 Uiso 1 1 calc R . .
H46B H 0.4932 0.7494 0.1553 0.036 Uiso 1 1 calc R . .
C51A C 0.4280(2) 0.8244(5) 0.09484(18) 0.0362(19) Uani 1 1 d . . .
C52A C 0.4106(2) 0.8673(5) 0.11333(19) 0.0337(18) Uani 1 1 d . . .
C53A C 0.4079(2) 0.9577(6) 0.1111(2) 0.051(2) Uani 1 1 d . . .
H53A H 0.3965 0.9873 0.1241 0.061 Uiso 1 1 calc R . .
C54A C 0.4213(2) 1.0053(7) 0.0906(3) 0.061(3) Uani 1 1 d . . .
H54A H 0.4186 1.0663 0.0891 0.074 Uiso 1 1 calc R . .
C55A C 0.4387(2) 0.9613(6) 0.0725(2) 0.049(2) Uani 1 1 d . . .
H55A H 0.4483 0.9926 0.0585 0.058 Uiso 1 1 calc R . .
C56A C 0.4424(2) 0.8713(6) 0.0744(2) 0.048(2) Uani 1 1 d . . .
H56A H 0.4546 0.8421 0.0619 0.058 Uiso 1 1 calc R . .
C61A C 0.4291(2) 0.7276(5) 0.09276(18) 0.0339(18) Uani 1 1 d . . .
C62A C 0.46171(19) 0.6764(5) 0.11101(16) 0.0276(16) Uani 1 1 d . . .
C63A C 0.4602(2) 0.5878(5) 0.10505(19) 0.0388(19) Uani 1 1 d . . .
H63A H 0.4825 0.5530 0.1176 0.047 Uiso 1 1 calc R . .
C64A C 0.4267(2) 0.5504(5) 0.08109(19) 0.040(2) Uani 1 1 d . . .
H64A H 0.4257 0.4900 0.0771 0.048 Uiso 1 1 calc R . .
C65A C 0.3941(2) 0.6015(7) 0.06277(19) 0.049(2) Uani 1 1 d . . .
H65A H 0.3711 0.5757 0.0458 0.059 Uiso 1 1 calc R . .
C66A C 0.3947(2) 0.6877(7) 0.0689(2) 0.052(2) Uani 1 1 d . . .
H66A H 0.3718 0.7213 0.0569 0.062 Uiso 1 1 calc R . .
N11B N 0.30064(19) 0.5445(4) 0.08853(15) 0.0340(14) Uani 1 1 d U . .
C12B C 0.3376(2) 0.5184(5) 0.1036(2) 0.0348(17) Uani 1 1 d U . .
C13B C 0.3506(3) 0.4466(5) 0.0920(2) 0.046(2) Uani 1 1 d U . .
H13B H 0.3769 0.4272 0.1038 0.055 Uiso 1 1 calc R . .
C14B C 0.3245(3) 0.4033(6) 0.0630(2) 0.055(2) Uani 1 1 d U . .
H14D H 0.3330 0.3551 0.0540 0.066 Uiso 1 1 calc R . .
C15B C 0.2865(3) 0.4311(6) 0.0475(2) 0.058(2) Uani 1 1 d U . .
H15B H 0.2678 0.4018 0.0279 0.070 Uiso 1 1 calc R . .
C16B C 0.2760(3) 0.5004(5) 0.06044(19) 0.047(2) Uani 1 1 d U . .
H16B H 0.2496 0.5197 0.0492 0.056 Uiso 1 1 calc R . .
N21B N 0.37602(15) 0.6558(3) 0.17665(13) 0.0203(11) Uani 1 1 d U . .
N22B N 0.34733(15) 0.6269(3) 0.14721(14) 0.0228(12) Uani 1 1 d U . .
C23B C 0.3633(2) 0.5657(4) 0.13506(17) 0.0250(14) Uani 1 1 d U . .
C24B C 0.4033(2) 0.5562(4) 0.15668(18) 0.0292(15) Uani 1 1 d U . .
H24D H 0.4217 0.5193 0.1533 0.035 Uiso 1 1 calc R . .
C25B C 0.4104(2) 0.6126(4) 0.18427(19) 0.0307(16) Uani 1 1 d U . .
H25B H 0.4343 0.6196 0.2043 0.037 Uiso 1 1 calc R . .
C26B C 0.3661(2) 0.7084(4) 0.20038(17) 0.0257(15) Uani 1 1 d . . .
H26C H 0.3445 0.7482 0.1867 0.031 Uiso 1 1 calc R . .
H26D H 0.3891 0.7438 0.2147 0.031 Uiso 1 1 calc R . .
N31B N 0.4490(2) 1.0188(4) 0.39935(15) 0.0442(17) Uani 1 1 d U . .
C32B C 0.4686(2) 1.0335(5) 0.37942(19) 0.043(2) Uani 1 1 d U . .
C33B C 0.4890(3) 1.1101(6) 0.3826(2) 0.062(3) Uani 1 1 d U . .
H33B H 0.5033 1.1194 0.3689 0.074 Uiso 1 1 calc R . .
C34B C 0.4888(3) 1.1740(7) 0.4060(2) 0.073(3) Uani 1 1 d U . .
H34B H 0.5023 1.2269 0.4080 0.088 Uiso 1 1 calc R . .
C35B C 0.4684(3) 1.1584(7) 0.4260(2) 0.073(3) Uani 1 1 d U . .
H35B H 0.4676 1.2000 0.4422 0.088 Uiso 1 1 calc R . .
C36B C 0.4491(3) 1.0804(6) 0.4218(2) 0.062(2) Uani 1 1 d U . .
H36B H 0.4351 1.0695 0.4356 0.074 Uiso 1 1 calc R . .
N41B N 0.43775(17) 0.8640(4) 0.31889(13) 0.0298(14) Uani 1 1 d . . .
N42B N 0.43773(17) 0.9073(4) 0.34668(13) 0.0280(13) Uani 1 1 d . . .
C43B C 0.4636(2) 0.9696(5) 0.35280(18) 0.0341(18) Uani 1 1 d . . .
C44B C 0.4808(2) 0.9672(6) 0.3289(2) 0.045(2) Uani 1 1 d . . .
H44B H 0.5003 1.0048 0.3277 0.054 Uiso 1 1 calc R . .
C45B C 0.4635(2) 0.8997(6) 0.30817(19) 0.046(2) Uani 1 1 d . . .
H45B H 0.4685 0.8805 0.2892 0.056 Uiso 1 1 calc R . .
C46B C 0.4070(2) 0.8024(5) 0.30105(17) 0.0341(18) Uani 1 1 d . . .
H46C H 0.3998 0.7724 0.3182 0.041 Uiso 1 1 calc R . .
H46D H 0.4170 0.7586 0.2897 0.041 Uiso 1 1 calc R . .
C51B C 0.3430(2) 0.6972(5) 0.24795(16) 0.0267(15) Uani 1 1 d . . .
C52B C 0.35368(19) 0.6555(4) 0.22402(16) 0.0225(14) Uani 1 1 d . . .
C53B C 0.3521(2) 0.5653(4) 0.22206(17) 0.0276(16) Uani 1 1 d . . .
H53B H 0.3592 0.5364 0.2058 0.033 Uiso 1 1 calc R . .
C54B C 0.3403(2) 0.5179(5) 0.24355(17) 0.0295(16) Uani 1 1 d . . .
H54B H 0.3398 0.4566 0.2423 0.035 Uiso 1 1 calc R . .
C55B C 0.3291(2) 0.5597(5) 0.2670(2) 0.0391(19) Uani 1 1 d . . .
H55B H 0.3204 0.5275 0.2814 0.047 Uiso 1 1 calc R . .
C56B C 0.3309(2) 0.6495(5) 0.26896(19) 0.0343(18) Uani 1 1 d . . .
H56B H 0.3236 0.6782 0.2852 0.041 Uiso 1 1 calc R . .
C61B C 0.3407(2) 0.7935(5) 0.24928(16) 0.0262(16) Uani 1 1 d . . .
C62B C 0.3708(2) 0.8442(4) 0.27400(16) 0.0261(16) Uani 1 1 d . . .
C63B C 0.3662(2) 0.9339(5) 0.27395(18) 0.0342(18) Uani 1 1 d . . .
H63B H 0.3861 0.9681 0.2907 0.041 Uiso 1 1 calc R . .
C64B C 0.3326(2) 0.9736(5) 0.24963(18) 0.0331(18) Uani 1 1 d . . .
H64B H 0.3296 1.0345 0.2497 0.040 Uiso 1 1 calc R . .
C65B C 0.3034(2) 0.9230(5) 0.22525(18) 0.0327(17) Uani 1 1 d . . .
H65B H 0.2806 0.9496 0.2084 0.039 Uiso 1 1 calc R . .
C66B C 0.3074(2) 0.8347(5) 0.22548(17) 0.0328(17) Uani 1 1 d . . .
H66B H 0.2870 0.8010 0.2090 0.039 Uiso 1 1 calc R . .
N11C N 0.29700(17) 0.9775(4) 0.06877(15) 0.0336(14) Uani 1 1 d . . .
C12C C 0.3015(2) 0.9325(5) 0.04385(18) 0.0322(17) Uani 1 1 d . . .
C13C C 0.3100(2) 0.9716(5) 0.01844(19) 0.0386(19) Uani 1 1 d . . .
H13C H 0.3124 0.9385 0.0006 0.046 Uiso 1 1 calc R . .
C14C C 0.3149(2) 1.0615(6) 0.0198(2) 0.048(2) Uani 1 1 d . . .
H14E H 0.3219 1.0905 0.0035 0.058 Uiso 1 1 calc R . .
C15C C 0.3094(3) 1.1063(5) 0.0451(2) 0.048(2) Uani 1 1 d . . .
H15C H 0.3113 1.1675 0.0457 0.058 Uiso 1 1 calc R . .
C16C C 0.3012(2) 1.0640(5) 0.0694(2) 0.044(2) Uani 1 1 d . . .
H16C H 0.2984 1.0963 0.0873 0.052 Uiso 1 1 calc R . .
N21C N 0.28912(16) 0.7219(4) 0.07145(14) 0.0274(13) Uani 1 1 d . . .
N22C N 0.29153(16) 0.8097(4) 0.07343(14) 0.0301(14) Uani 1 1 d . . .
C23C C 0.2974(2) 0.8396(5) 0.04604(17) 0.0298(17) Uani 1 1 d . . .
C24C C 0.2978(2) 0.7693(5) 0.02516(17) 0.0332(18) Uani 1 1 d . . .
H24E H 0.3007 0.7707 0.0040 0.040 Uiso 1 1 calc R . .
C25C C 0.2932(2) 0.6994(5) 0.04225(17) 0.0295(16) Uani 1 1 d . . .
H25C H 0.2928 0.6415 0.0347 0.035 Uiso 1 1 calc R . .
N11D N 0.26432(17) 0.5734(4) 0.13672(15) 0.0316(14) Uani 1 1 d U . .
C12D C 0.2483(2) 0.6180(5) 0.15444(18) 0.0311(16) Uani 1 1 d U . .
C13D C 0.2375(2) 0.5816(5) 0.17904(19) 0.0361(17) Uani 1 1 d U . .
H13D H 0.2260 0.6149 0.1912 0.043 Uiso 1 1 calc R . .
C14D C 0.2445(2) 0.4932(5) 0.1849(2) 0.0397(18) Uani 1 1 d U . .
H14F H 0.2385 0.4660 0.2022 0.048 Uiso 1 1 calc R . .
C15D C 0.2597(2) 0.4449(5) 0.1666(2) 0.0401(18) Uani 1 1 d U . .
H15D H 0.2632 0.3843 0.1700 0.048 Uiso 1 1 calc R . .
C16D C 0.2702(2) 0.4889(5) 0.14238(19) 0.0348(17) Uani 1 1 d U . .
H16D H 0.2817 0.4571 0.1298 0.042 Uiso 1 1 calc R . .
N21D N 0.25760(17) 0.8275(4) 0.12356(15) 0.0314(14) Uani 1 1 d U . .
N22D N 0.26385(17) 0.7396(4) 0.12793(14) 0.0283(13) Uani 1 1 d U . .
C23D C 0.24446(19) 0.7112(5) 0.14603(17) 0.0288(16) Uani 1 1 d U . .
C24D C 0.2252(2) 0.7778(5) 0.15348(18) 0.0328(16) Uani 1 1 d U . .
H24F H 0.2091 0.7753 0.1658 0.039 Uiso 1 1 calc R . .
C25D C 0.2346(2) 0.8492(5) 0.13921(18) 0.0354(17) Uani 1 1 d U . .
H25D H 0.2258 0.9062 0.1403 0.042 Uiso 1 1 calc R . .
N11E N 0.52262(18) 0.5986(4) 0.05768(15) 0.0372(15) Uani 1 1 d U . .
N21E N 0.54446(18) 0.8511(4) 0.06953(14) 0.0350(15) Uani 1 1 d U . .
C12E C 0.4963(2) 0.6544(6) 0.03416(18) 0.0381(18) Uani 1 1 d U . .
C13E C 0.4613(2) 0.6241(7) 0.0089(2) 0.052(2) Uani 1 1 d U . .
H13E H 0.4428 0.6622 -0.0071 0.063 Uiso 1 1 calc R . .
C14E C 0.4544(3) 0.5341(7) 0.0079(2) 0.056(2) Uani 1 1 d U . .
H14G H 0.4309 0.5113 -0.0095 0.067 Uiso 1 1 calc R . .
C15E C 0.4805(2) 0.4796(6) 0.0314(2) 0.051(2) Uani 1 1 d U . .
H15E H 0.4756 0.4194 0.0308 0.062 Uiso 1 1 calc R . .
C16E C 0.5142(2) 0.5146(6) 0.0557(2) 0.0413(19) Uani 1 1 d U . .
H16E H 0.5326 0.4769 0.0722 0.050 Uiso 1 1 calc R . .
N22E N 0.53941(18) 0.7648(4) 0.06867(14) 0.0353(15) Uani 1 1 d U . .
C23E C 0.5072(2) 0.7430(6) 0.03951(17) 0.0370(18) Uani 1 1 d U . .
C24E C 0.4920(2) 0.8177(6) 0.02102(19) 0.047(2) Uani 1 1 d U . .
H24G H 0.4698 0.8226 -0.0005 0.056 Uiso 1 1 calc R . .
C25E C 0.5160(2) 0.8841(6) 0.04050(19) 0.0415(19) Uani 1 1 d U . .
H25E H 0.5129 0.9435 0.0343 0.050 Uiso 1 1 calc R . .
N11F N 0.63320(18) 0.9784(4) 0.14252(16) 0.0335(15) Uani 1 1 d . . .
C12F C 0.6644(2) 0.9251(5) 0.15963(19) 0.0333(18) Uani 1 1 d . . .
C13F C 0.7003(2) 0.9567(5) 0.1852(2) 0.0386(19) Uani 1 1 d . . .
H13F H 0.7219 0.9195 0.1970 0.046 Uiso 1 1 calc R . .
C14F C 0.7024(3) 1.0448(5) 0.1924(2) 0.042(2) Uani 1 1 d . . .
H14H H 0.7258 1.0687 0.2095 0.051 Uiso 1 1 calc R . .
C15F C 0.6716(3) 1.0961(5) 0.1753(2) 0.045(2) Uani 1 1 d . . .
H15F H 0.6733 1.1562 0.1802 0.054 Uiso 1 1 calc R . .
C16F C 0.6376(3) 1.0620(5) 0.1506(2) 0.049(2) Uani 1 1 d . . .
H16F H 0.6163 1.0999 0.1388 0.059 Uiso 1 1 calc R . .
N21F N 0.62024(16) 0.7273(4) 0.12001(14) 0.0273(13) Uani 1 1 d . . .
N22F N 0.62144(17) 0.8145(4) 0.12596(14) 0.0269(13) Uani 1 1 d . . .
C23F C 0.6578(2) 0.8345(4) 0.14973(17) 0.0264(15) Uani 1 1 d . . .
C24F C 0.6807(2) 0.7614(5) 0.15957(17) 0.0282(16) Uani 1 1 d . . .
H24H H 0.7073 0.7572 0.1758 0.034 Uiso 1 1 calc R . .
C25F C 0.6565(2) 0.6960(5) 0.14077(18) 0.0311(17) Uani 1 1 d . . .
H25F H 0.6640 0.6371 0.1420 0.037 Uiso 1 1 calc R . .
Cl11 Cl 0.31780(7) 0.44314(15) 0.46405(6) 0.0514(5) Uiso 1 1 d DU . .
O12 O 0.3109(2) 0.3547(5) 0.4723(2) 0.0914(19) Uiso 1 1 d DU . .
O13 O 0.3098(2) 0.4907(5) 0.48783(18) 0.0775(17) Uiso 1 1 d DU . .
O14 O 0.3564(2) 0.4471(5) 0.46781(18) 0.0752(17) Uiso 1 1 d DU . .
O15 O 0.29037(18) 0.4583(4) 0.42913(15) 0.0571(14) Uiso 1 1 d DU . .
Cl21 Cl 0.47429(10) 0.3324(2) 0.14154(9) 0.0978(9) Uiso 1 1 d DU . .
O22 O 0.4914(2) 0.2603(5) 0.16409(19) 0.105(2) Uiso 1 1 d DU A .
O23X O 0.4326(3) 0.3176(12) 0.1218(5) 0.105(2) Uiso 0.322(10) 1 d PDU A 1
O24X O 0.4919(6) 0.3497(12) 0.1183(5) 0.105(3) Uiso 0.322(10) 1 d PDU A 1
O25X O 0.4785(7) 0.4084(6) 0.1634(4) 0.100(2) Uiso 0.322(10) 1 d PDU A 1
O23Y O 0.4531(3) 0.3859(6) 0.1559(3) 0.102(2) Uiso 0.678(10) 1 d PDU A 2
O24Y O 0.4468(3) 0.2992(7) 0.10864(19) 0.104(2) Uiso 0.678(10) 1 d PDU A 2
O25Y O 0.5044(3) 0.3806(7) 0.1371(3) 0.111(2) Uiso 0.678(10) 1 d PDU A 2
Cl31 Cl 0.29190(6) 0.27123(13) 0.25029(5) 0.0439(5) Uiso 1 1 d DU . .
O32 O 0.31157(15) 0.3114(3) 0.28272(13) 0.0542(14) Uiso 1 1 d DU B .
O33X O 0.3157(2) 0.2907(5) 0.23063(19) 0.0492(16) Uiso 0.574(5) 1 d PDU B 1
O34X O 0.2859(3) 0.1857(4) 0.2508(2) 0.0536(17) Uiso 0.574(5) 1 d PDU B 1
O35X O 0.25580(19) 0.3180(5) 0.2318(2) 0.0616(19) Uiso 0.574(5) 1 d PDU B 1
O33Y O 0.3203(3) 0.2063(6) 0.2490(3) 0.0508(18) Uiso 0.426(5) 1 d PDU B 2
O34Y O 0.2622(2) 0.2150(6) 0.2547(3) 0.051(2) Uiso 0.426(5) 1 d PDU B 2
O35Y O 0.2761(3) 0.3165(6) 0.22159(18) 0.0533(18) Uiso 0.426(5) 1 d PDU B 2
Cl41 Cl 0.20483(8) 0.76460(16) 0.24801(7) 0.0612(6) Uiso 1 1 d DU . .
O42 O 0.1659(2) 0.7508(6) 0.2446(2) 0.124(2) Uiso 1 1 d DU . .
O43 O 0.2191(3) 0.6857(5) 0.2445(2) 0.120(2) Uiso 1 1 d DU . .
O44 O 0.2010(2) 0.8103(5) 0.22031(19) 0.096(2) Uiso 1 1 d DU . .
O45 O 0.2238(2) 0.7961(5) 0.28007(19) 0.096(2) Uiso 1 1 d DU . .
Cl5X Cl 0.15647(17) 0.5619(4) 0.04480(15) 0.1032(14) Uiso 0.629(5) 1 d PDU C 1
O52X O 0.1838(3) 0.5718(7) 0.0804(2) 0.104(2) Uiso 0.629(5) 1 d PDU C 1
O53X O 0.1354(3) 0.4786(6) 0.0428(3) 0.107(2) Uiso 0.629(5) 1 d PDU C 1
O54X O 0.1278(3) 0.6283(7) 0.0336(3) 0.107(2) Uiso 0.629(5) 1 d PDU C 1
O55X O 0.1767(3) 0.5543(8) 0.0229(3) 0.102(2) Uiso 0.629(5) 1 d PDU C 1
Cl5Y Cl 0.1692(3) 0.5223(6) 0.0469(2) 0.1030(15) Uiso 0.371(5) 1 d PDU C 2
O52Y O 0.1917(5) 0.6028(9) 0.0510(5) 0.104(2) Uiso 0.371(5) 1 d PDU C 2
O53Y O 0.1760(5) 0.4673(11) 0.0230(4) 0.105(3) Uiso 0.371(5) 1 d PDU C 2
O54Y O 0.1281(3) 0.5451(12) 0.0341(5) 0.107(2) Uiso 0.371(5) 1 d PDU C 2
O55Y O 0.1818(5) 0.4826(11) 0.0805(3) 0.104(3) Uiso 0.371(5) 1 d PDU C 2
Cl6X Cl 0.08699(15) 0.8454(3) 0.36057(13) 0.1192(16) Uiso 0.751(4) 1 d PDU D 1
O62X O 0.0588(3) 0.9070(6) 0.3423(3) 0.134(3) Uiso 0.751(4) 1 d PDU D 1
O63X O 0.0758(3) 0.7615(6) 0.3447(3) 0.130(3) Uiso 0.751(4) 1 d PDU D 1
O64X O 0.1252(3) 0.8658(7) 0.3658(3) 0.139(3) Uiso 0.751(4) 1 d PDU D 1
O65X O 0.0865(3) 0.8344(7) 0.3948(2) 0.129(3) Uiso 0.751(4) 1 d PDU D 1
Cl6Y Cl 0.0722(4) 0.7884(9) 0.4061(4) 0.125(3) Uiso 0.249(4) 1 d PDU D 2
O62Y O 0.0546(8) 0.7602(19) 0.4285(7) 0.128(4) Uiso 0.249(4) 1 d PDU D 2
O63Y O 0.0709(9) 0.7202(15) 0.3827(7) 0.125(4) Uiso 0.249(4) 1 d PDU D 2
O64Y O 0.0513(8) 0.8623(14) 0.3861(7) 0.126(3) Uiso 0.249(4) 1 d PDU D 2
O65Y O 0.1124(5) 0.8125(19) 0.4267(7) 0.128(3) Uiso 0.249(4) 1 d PDU D 2
Cl7X Cl 0.62859(15) 0.9707(3) 0.04741(12) 0.0545(9) Uiso 0.514(4) 1 d PDU E 1
O72X O 0.5908(2) 0.9866(7) 0.0214(2) 0.066(2) Uiso 0.514(4) 1 d PDU E 1
O73X O 0.6386(3) 1.0392(6) 0.0735(2) 0.0716(18) Uiso 0.514(4) 1 d PDU E 1
O74X O 0.6572(3) 0.9672(7) 0.0344(3) 0.0668(17) Uiso 0.514(4) 1 d PDU E 1
O75X O 0.6283(3) 0.8914(5) 0.0656(3) 0.0709(17) Uiso 0.514(4) 1 d PDU E 1
Cl7Y Cl 0.64579(17) 0.9613(3) 0.05839(14) 0.0611(10) Uiso 0.486(4) 1 d PDU E 2
O72Y O 0.6743(3) 0.9638(8) 0.0941(2) 0.086(3) Uiso 0.486(4) 1 d PDU E 2
O73Y O 0.6088(3) 0.9804(7) 0.0574(3) 0.0692(16) Uiso 0.486(4) 1 d PDU E 2
O74Y O 0.6575(3) 1.0219(7) 0.0397(3) 0.0651(18) Uiso 0.486(4) 1 d PDU E 2
O75Y O 0.6463(3) 0.8766(5) 0.0457(3) 0.0627(16) Uiso 0.486(4) 1 d PDU E 2
Cl8X Cl 0.0000 0.2432(2) 0.2500 0.0679(4) Uiso 0.586(6) 2 d SPDU . 1
O82X O 0.0000 0.1502(2) 0.2500 0.0639(3) Uiso 0.586(6) 2 d SPDU . 1
O83X O 0.03584(16) 0.2730(2) 0.2489(3) 0.0671(4) Uiso 0.293(3) 1 d PDU . 1
O84X O 0.0094(3) 0.2730(2) 0.22225(15) 0.0705(4) Uiso 0.293(3) 1 d PDU . 1
O85X O -0.0237(4) 0.2730(2) 0.21540(10) 0.0697(4) Uiso 0.293(3) 1 d PDU . 1
Cl8Y Cl 0.0000 0.2948(2) 0.2500 0.0683(4) Uiso 0.414(6) 2 d SPDU . 2
O82Y O 0.0000 0.3878(2) 0.2500 0.0632(3) Uiso 0.414(6) 2 d SPDU . 2
O83Y O 0.03855(14) 0.2650(2) 0.2556(5) 0.0678(4) Uiso 0.207(3) 1 d PDU . 2
O84Y O 0.0185(3) 0.2650(2) 0.2283(2) 0.0700(4) Uiso 0.207(3) 1 d PDU . 2
O85Y O -0.0133(6) 0.2650(2) 0.21481(5) 0.0688(4) Uiso 0.207(3) 1 d PDU . 2
Cl9X Cl 0.5000 0.7640(2) 0.2500 0.0556(10) Uiso 0.444(7) 2 d SPDU . 1
O92X O 0.5000 0.8570(2) 0.2500 0.046(3) Uiso 0.444(7) 2 d SPDU . 1
O93X O 0.46179(14) 0.7342(2) 0.2455(4) 0.0559(12) Uiso 0.222(3) 1 d PDU . 1
O95X O 0.5272(2) 0.7342(2) 0.2364(3) 0.0558(13) Uiso 0.222(3) 1 d PDU . 1
O94X O 0.4787(2) 0.7342(2) 0.21497(4) 0.0567(16) Uiso 0.222(3) 1 d PDU . 1
Cl9Y Cl 0.5000 0.7377(2) 0.2500 0.0553(10) Uiso 0.556(7) 2 d SPDU . 2
O92Y O 0.5000 0.6447(2) 0.2500 0.059(3) Uiso 0.556(7) 2 d SPDU . 2
O93Y O 0.46452(17) 0.7674(2) 0.2518(3) 0.0558(13) Uiso 0.278(3) 1 d PDU . 2
O95Y O 0.4858(6) 0.7674(2) 0.21474(4) 0.0556(12) Uiso 0.278(3) 1 d PDU . 2
O94Y O 0.46261(13) 0.7674(2) 0.2248(2) 0.0572(16) Uiso 0.278(3) 1 d PDU . 2
O11S O 0.59071(18) 0.6557(4) 0.03946(15) 0.0557(16) Uiso 1 1 d . . .
N12S N 0.5920(2) 0.7262(5) -0.00707(18) 0.0506(18) Uiso 1 1 d . . .
C13S C 0.5882(2) 0.7185(6) 0.0228(2) 0.046(2) Uiso 1 1 d . . .
H13S H 0.5828 0.7705 0.0318 0.055 Uiso 1 1 calc R . .
C14S C 0.5889(4) 0.8070(8) -0.0241(3) 0.102(4) Uiso 1 1 d . . .
H14I H 0.6128 0.8173 -0.0275 0.152 Uiso 1 1 calc R . .
H14J H 0.5856 0.8533 -0.0098 0.152 Uiso 1 1 calc R . .
H14K H 0.5662 0.8060 -0.0466 0.152 Uiso 1 1 calc R . .
C15S C 0.6009(3) 0.6532(7) -0.0221(3) 0.077(3) Uiso 1 1 d . . .
H15G H 0.5974 0.6669 -0.0457 0.115 Uiso 1 1 calc R . .
H15H H 0.5833 0.6057 -0.0227 0.115 Uiso 1 1 calc R . .
H15I H 0.6281 0.6359 -0.0082 0.115 Uiso 1 1 calc R . .
O21S O 0.2304(3) 0.2413(7) 0.0374(3) 0.0554(3) Uiso 0.50 1 d PD . .
C22S C 0.2069(5) 0.2893(12) 0.0426(4) 0.070(6) Uiso 0.50 1 d PD . .
C23S C 0.1720(4) 0.3165(12) 0.0106(4) 0.0582(3) Uiso 0.50 1 d PD . .
H23A H 0.1525 0.2702 0.0034 0.087 Uiso 0.50 1 calc PR . .
H23B H 0.1803 0.3285 -0.0081 0.087 Uiso 0.50 1 calc PR . .
H23C H 0.1605 0.3688 0.0155 0.087 Uiso 0.50 1 calc PR . .
C24S C 0.2139(5) 0.3206(11) 0.0779(3) 0.056(5) Uiso 0.50 1 d PD . .
H24I H 0.2415 0.3364 0.0906 0.084 Uiso 0.50 1 calc PR . .
H24J H 0.2072 0.2748 0.0905 0.084 Uiso 0.50 1 calc PR . .
H24K H 0.1974 0.3713 0.0760 0.084 Uiso 0.50 1 calc PR . .
O31S O 0.2929(2) 0.7210(5) 0.4964(2) 0.095(3) Uiso 1 1 d D . .
N32S N 0.2894(3) 0.7388(6) 0.4442(2) 0.083(3) Uiso 1 1 d D . .
C33S C 0.3032(3) 0.7055(7) 0.4746(3) 0.087(4) Uiso 1 1 d D . .
H33S H 0.3237 0.6645 0.4799 0.105 Uiso 1 1 calc R . .
C34S C 0.3038(4) 0.7080(8) 0.4181(3) 0.107(4) Uiso 1 1 d D . .
H34C H 0.2832 0.7157 0.3948 0.161 Uiso 1 1 calc R . .
H34D H 0.3108 0.6467 0.4221 0.161 Uiso 1 1 calc R . .
H34E H 0.3270 0.7414 0.4205 0.161 Uiso 1 1 calc R . .
C35S C 0.2636(3) 0.8117(7) 0.4379(3) 0.096(4) Uiso 1 1 d D . .
H35C H 0.2447 0.8119 0.4135 0.145 Uiso 1 1 calc R . .
H35D H 0.2790 0.8652 0.4431 0.145 Uiso 1 1 calc R . .
H35E H 0.2495 0.8078 0.4528 0.145 Uiso 1 1 calc R . .
O41S O 0.0599(4) 0.7865(9) 0.1241(4) 0.085(4) Uiso 0.50 1 d PD . .
C42S C 0.0438(5) 0.7801(10) 0.1436(4) 0.049(4) Uiso 0.50 1 d PD . .
C43S C 0.0565(7) 0.8323(15) 0.1756(5) 0.103(8) Uiso 0.50 1 d PD . .
H43A H 0.0825 0.8568 0.1809 0.155 Uiso 0.50 1 calc PR . .
H43B H 0.0577 0.7956 0.1948 0.155 Uiso 0.50 1 calc PR . .
H43C H 0.0377 0.8792 0.1722 0.155 Uiso 0.50 1 calc PR . .
C44S C 0.0110(5) 0.7130(11) 0.1366(5) 0.061(5) Uiso 0.50 1 d PD . .
H44C H -0.0048 0.7081 0.1115 0.091 Uiso 0.50 1 calc PR . .
H44D H -0.0058 0.7313 0.1479 0.091 Uiso 0.50 1 calc PR . .
H44E H 0.0227 0.6568 0.1458 0.091 Uiso 0.50 1 calc PR . .
O51S O 0.3165(3) 0.2583(6) 0.1176(2) 0.115(3) Uiso 1 1 d D . .
C52S C 0.3507(3) 0.2611(8) 0.1413(3) 0.090(4) Uiso 1 1 d D . .
C53S C 0.3809(3) 0.1943(8) 0.1424(3) 0.102(4) Uiso 1 1 d D . .
H53C H 0.3679 0.1481 0.1259 0.152 Uiso 1 1 calc R . .
H53D H 0.3935 0.1700 0.1658 0.152 Uiso 1 1 calc R . .
H53E H 0.4007 0.2217 0.1364 0.152 Uiso 1 1 calc R . .
C54S C 0.3604(3) 0.3246(7) 0.1704(3) 0.089(4) Uiso 1 1 d D . .
H54C H 0.3360 0.3486 0.1701 0.133 Uiso 1 1 calc R . .
H54D H 0.3764 0.3713 0.1676 0.133 Uiso 1 1 calc R . .
H54E H 0.3749 0.2953 0.1926 0.133 Uiso 1 1 calc R . .
O61S O 0.4050(2) 0.1771(5) 0.24099(19) 0.086(2) Uiso 1 1 d D . .
C62S C 0.4079(3) 0.2159(6) 0.2675(2) 0.056(2) Uiso 1 1 d D . .
C63S C 0.4105(4) 0.1677(8) 0.2989(3) 0.104(4) Uiso 1 1 d D . .
H63C H 0.3912 0.1209 0.2919 0.156 Uiso 1 1 calc R . .
H63D H 0.4052 0.2072 0.3144 0.156 Uiso 1 1 calc R . .
H63E H 0.4369 0.1434 0.3109 0.156 Uiso 1 1 calc R . .
C64S C 0.4084(5) 0.3128(7) 0.2696(4) 0.127(5) Uiso 1 1 d D . .
H64C H 0.4196 0.3366 0.2544 0.190 Uiso 1 1 calc R . .
H64D H 0.4244 0.3307 0.2936 0.190 Uiso 1 1 calc R . .
H64E H 0.3816 0.3341 0.2624 0.190 Uiso 1 1 calc R . .
O71X O 0.6988(4) 0.1613(10) 0.0494(4) 0.047(5) Uiso 0.354(9) 1 d PD F 1
C72X C 0.6675(5) 0.1973(14) 0.0442(5) 0.044(6) Uiso 0.354(9) 1 d PD F 1
C73X C 0.6317(6) 0.1896(19) 0.0101(5) 0.051(8) Uiso 0.354(9) 1 d PD F 1
H73A H 0.6344 0.1386 -0.0024 0.077 Uiso 0.354(9) 1 calc PR F 1
H73B H 0.6296 0.2413 -0.0039 0.077 Uiso 0.354(9) 1 calc PR F 1
H73C H 0.6082 0.1840 0.0144 0.077 Uiso 0.354(9) 1 calc PR F 1
C74X C 0.6624(7) 0.2452(19) 0.0734(6) 0.058(9) Uiso 0.354(9) 1 d PD F 1
H74A H 0.6867 0.2761 0.0874 0.087 Uiso 0.354(9) 1 calc PR F 1
H74B H 0.6565 0.2037 0.0880 0.087 Uiso 0.354(9) 1 calc PR F 1
H74C H 0.6408 0.2866 0.0635 0.087 Uiso 0.354(9) 1 calc PR F 1
O71Y O 0.5928(3) 0.2357(7) 0.0525(3) 0.069(3) Uiso 0.646(9) 1 d PD F 2
C72Y C 0.6229(4) 0.2212(9) 0.0491(3) 0.056(4) Uiso 0.646(9) 1 d PD F 2
C73Y C 0.6206(5) 0.2053(11) 0.0125(3) 0.055(4) Uiso 0.646(9) 1 d PD F 2
H73D H 0.5931 0.2007 -0.0041 0.083 Uiso 0.646(9) 1 calc PR F 2
H73E H 0.6344 0.1516 0.0123 0.083 Uiso 0.646(9) 1 calc PR F 2
H73F H 0.6330 0.2536 0.0059 0.083 Uiso 0.646(9) 1 calc PR F 2
C74Y C 0.6610(4) 0.2147(13) 0.0794(3) 0.069(6) Uiso 0.646(9) 1 d PD F 2
H74D H 0.6587 0.2395 0.0997 0.104 Uiso 0.646(9) 1 calc PR F 2
H74E H 0.6809 0.2464 0.0747 0.104 Uiso 0.646(9) 1 calc PR F 2
H74F H 0.6687 0.1539 0.0838 0.104 Uiso 0.646(9) 1 calc PR F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N22C Cu1 N21D 95.7(2) . .
N22C Cu1 N11A 172.3(2) . .
N21D Cu1 N11A 91.7(2) . .
N22C Cu1 N11C 81.2(2) . .
N21D Cu1 N11C 158.7(2) . .
N11A Cu1 N11C 91.1(2) . .
N22C Cu1 N22A 102.6(2) . .
N21D Cu1 N22A 106.6(2) . .
N11A Cu1 N22A 77.5(2) . .
N11C Cu1 N22A 94.6(2) . .
N22E Cu2 N21F 96.6(3) . .
N22E Cu2 N31A 173.3(3) . .
N21F Cu2 N31A 89.8(2) . .
N22E Cu2 N11E 81.7(3) . .
N21F Cu2 N11E 172.4(2) . .
N31A Cu2 N11E 91.7(2) . .
N22E Cu2 N42A 104.4(2) . .
N21F Cu2 N42A 98.4(2) . .
N31A Cu2 N42A 76.6(2) . .
N11E Cu2 N42A 89.2(2) . .
N22D Cu3 N21C 96.5(2) . .
N22D Cu3 N11B 171.9(2) . .
N21C Cu3 N11B 90.5(2) . .
N22D Cu3 N11D 80.4(2) . .
N21C Cu3 N11D 165.5(2) . .
N11B Cu3 N11D 91.8(2) . .
N22D Cu3 N22B 104.7(2) . .
N21C Cu3 N22B 104.9(2) . .
N11B Cu3 N22B 77.3(2) . .
N11D Cu3 N22B 89.6(2) . .
N22F Cu4 N21E 96.9(3) . .
N22F Cu4 N31B 170.3(2) . 2_655
N21E Cu4 N31B 92.0(3) . 2_655
N22F Cu4 N11F 81.5(2) . .
N21E Cu4 N11F 165.5(2) . .
N31B Cu4 N11F 90.8(3) 2_655 .
N22F Cu4 N42B 97.3(2) . 2_655
N21E Cu4 N42B 105.7(2) . 2_655
N31B Cu4 N42B 76.4(2) 2_655 2_655
N11F Cu4 N42B 88.7(2) . 2_655
C116 N111 C112 119.1(7) . .
C116 N111 Cu1A 122.5(6) . .
C112 N111 Cu1A 118.4(5) . .
C113 C112 N111 120.6(9) . .
C113 C112 C125 123.0(9) . .
N111 C112 C125 116.4(7) . .
C114 C113 C112 119.8(10) . .
C114 C113 H113 120.1 . .
C112 C113 H113 120.1 . .
C113 C114 C115 120.3(10) . .
C113 C114 H114 119.8 . .
C115 C114 H114 119.8 . .
C116 C115 C114 117.8(10) . .
C116 C115 H115 121.1 . .
C114 C115 H115 121.1 . .
C115 C116 N111 122.4(9) . .
C115 C116 H116 118.8 . .
N111 C116 H116 118.8 . .
C123 N121 N122 111.2(7) . .
C123 N121 C126 128.1(7) . .
N122 N121 C126 119.6(6) . .
C125 N122 N121 106.7(6) . .
C125 N122 Cu1A 106.6(5) . .
N121 N122 Cu1A 146.6(5) . .
N121 C123 C124 108.6(8) . .
N121 C123 H123 125.7 . .
C124 C123 H123 125.7 . .
C123 C124 C125 103.7(8) . .
C123 C124 H124 128.1 . .
C125 C124 H124 128.1 . .
N122 C125 C112 121.0(7) . .
N122 C125 C124 109.8(8) . .
C112 C125 C124 129.0(8) . .
N121 C126 C152 111.7(6) . .
N121 C126 H12A 109.3 . .
C152 C126 H12A 109.3 . .
N121 C126 H12B 109.3 . .
C152 C126 H12B 109.3 . .
H12A C126 H12B 107.9 . .
C132 N131 C136 120.0 . .
C132 N131 Cu2A 117.0(4) . .
C136 N131 Cu2A 123.0(4) . .
C143 C132 C133 120.6(6) . .
C143 C132 N131 119.0(6) . .
C133 C132 N131 120.0 . .
C132 C133 C134 120.0 . .
C132 C133 H133 120.0 . .
C134 C133 H133 120.0 . .
C135 C134 C133 120.0 . .
C135 C134 H134 120.0 . .
C133 C134 H134 120.0 . .
C136 C135 C134 120.0 . .
C136 C135 H135 120.0 . .
C134 C135 H135 120.0 . .
C135 C136 N131 120.0 . .
C135 C136 H136 120.0 . .
N131 C136 H136 120.0 . .
C146 N141 N142 120.8(5) . .
C146 N141 C145 129.8(5) . .
N142 N141 C145 108.0 . .
N141 N142 C143 108.0 . .
N141 N142 Cu2A 142.2(3) . .
C143 N142 Cu2A 109.4(3) . .
C132 C143 C144 134.2(5) . .
C132 C143 N142 117.7(5) . .
C144 C143 N142 108.0 . .
C143 C144 C145 108.0 . .
C143 C144 H144 126.0 . .
C145 C144 H144 126.0 . .
C144 C145 N141 108.0 . .
C144 C145 H145 126.0 . .
N141 C145 H145 126.0 . .
N141 C146 C162 112.6(6) . .
N141 C146 H14A 109.1 . .
C162 C146 H14A 109.1 . .
N141 C146 H14B 109.1 . .
C162 C146 H14B 109.1 . .
H14A C146 H14B 107.8 . .
C152 C151 C156 118.2(8) . .
C152 C151 C161 123.3(7) . .
C156 C151 C161 118.5(7) . .
C151 C152 C153 118.7(7) . .
C151 C152 C126 120.4(7) . .
C153 C152 C126 120.8(7) . .
C154 C153 C152 119.9(7) . .
C154 C153 H153 120.0 . .
C152 C153 H153 120.0 . .
C155 C154 C153 120.7(8) . .
C155 C154 H154 119.7 . .
C153 C154 H154 119.7 . .
C156 C155 C154 119.3(7) . .
C156 C155 H155 120.4 . .
C154 C155 H155 120.4 . .
C155 C156 C151 123.2(8) . .
C155 C156 H156 118.4 . .
C151 C156 H156 118.4 . .
C162 C161 C166 119.2(8) . .
C162 C161 C151 122.7(7) . .
C166 C161 C151 118.0(7) . .
C161 C162 C163 119.8(7) . .
C161 C162 C146 118.9(7) . .
C163 C162 C146 121.2(6) . .
C164 C163 C162 121.0(7) . .
C164 C163 H163 119.5 . .
C162 C163 H163 119.5 . .
C163 C164 C165 118.6(8) . .
C163 C164 H164 120.7 . .
C165 C164 H164 120.7 . .
C166 C165 C164 120.9(8) . .
C166 C165 H165 119.5 . .
C164 C165 H165 119.5 . .
C165 C166 C161 120.5(8) . .
C165 C166 H166 119.7 . .
C161 C166 H166 119.7 . .
C212 N211 C216 120.0 . .
C212 N211 Cu3A 117.9(5) . .
C216 N211 Cu3A 122.1(5) . .
C213 C212 N211 120.0 . .
C213 C212 C223 124.7(8) . .
N211 C212 C223 115.3(7) . .
C214 C213 C212 120.0 . .
C214 C213 H213 120.0 . .
C212 C213 H213 120.0 . .
C213 C214 C215 120.0 . .
C213 C214 H214 120.0 . .
C215 C214 H214 120.0 . .
C216 C215 C214 120.0 . .
C216 C215 H215 120.0 . .
C214 C215 H215 120.0 . .
C215 C216 N211 120.0 . .
C215 C216 H216 120.0 . .
N211 C216 H216 120.0 . .
N222 N221 C225 110.8(9) . .
N222 N221 C226 118.8(7) . .
C225 N221 C226 129.1(9) . .
N221 N222 C223 105.9(8) . .
N221 N222 Cu3A 145.6(6) . .
C223 N222 Cu3A 107.8(6) . .
C224 C223 N222 111.1(11) . .
C224 C223 C212 129.7(11) . .
N222 C223 C212 118.9(10) . .
C223 C224 C225 104.8(11) . .
C223 C224 H224 127.6 . .
C225 C224 H224 127.6 . .
N221 C225 C224 107.4(10) . .
N221 C225 H225 126.3 . .
C224 C225 H225 126.3 . .
N221 C226 C252 112.4(7) . .
N221 C226 H22A 109.1 . .
C252 C226 H22A 109.1 . .
N221 C226 H22B 109.1 . .
C252 C226 H22B 109.1 . .
H22A C226 H22B 107.9 . .
C236 N231 C232 120.1(7) . .
C236 N231 Cu4A 120.7(6) . 2
C232 N231 Cu4A 119.1(5) . 2
N231 C232 C233 121.4(8) . .
N231 C232 C243 115.3(7) . .
C233 C232 C243 123.3(8) . .
C232 C233 C234 119.1(9) . .
C232 C233 H233 120.4 . .
C234 C233 H233 120.4 . .
C235 C234 C233 119.7(9) . .
C235 C234 H234 120.2 . .
C233 C234 H234 120.2 . .
C234 C235 C236 119.2(8) . .
C234 C235 H235 120.4 . .
C236 C235 H235 120.4 . .
N231 C236 C235 120.5(8) . .
N231 C236 H236 119.8 . .
C235 C236 H236 119.8 . .
C245 N241 N242 110.4(6) . .
C245 N241 C246 127.9(6) . .
N242 N241 C246 119.5(6) . .
C243 N242 N241 104.0(6) . .
C243 N242 Cu4A 111.1(5) . 2
N241 N242 Cu4A 144.2(5) . 2
N242 C243 C244 113.4(7) . .
N242 C243 C232 116.0(7) . .
C244 C243 C232 130.4(7) . .
C245 C244 C243 104.3(7) . .
C245 C244 H244 127.8 . .
C243 C244 H244 127.8 . .
N241 C245 C244 108.0(7) . .
N241 C245 H245 126.0 . .
C244 C245 H245 126.0 . .
N241 C246 C262 111.1(6) . .
N241 C246 H24A 109.4 . .
C262 C246 H24A 109.4 . .
N241 C246 H24B 109.4 . .
C262 C246 H24B 109.4 . .
H24A C246 H24B 108.0 . .
C256 C251 C252 120.4(9) . .
C256 C251 C261 114.9(9) . .
C252 C251 C261 124.5(8) . .
C253 C252 C251 120.7(8) . .
C253 C252 C226 120.1(9) . .
C251 C252 C226 119.1(8) . .
C252 C253 C254 120.9(10) . .
C252 C253 H253 119.5 . .
C254 C253 H253 119.5 . .
C255 C254 C253 119.1(10) . .
C255 C254 H254 120.5 . .
C253 C254 H254 120.5 . .
C254 C255 C256 121.4(9) . .
C254 C255 H255 119.3 . .
C256 C255 H255 119.3 . .
C251 C256 C255 117.3(10) . .
C251 C256 H256 121.3 . .
C255 C256 H256 121.3 . .
C266 C261 C262 118.8(9) . .
C266 C261 C251 119.3(9) . .
C262 C261 C251 121.7(8) . .
C263 C262 C261 118.8(8) . .
C263 C262 C246 121.4(7) . .
C261 C262 C246 119.8(8) . .
C262 C263 C264 120.4(8) . .
C262 C263 H263 119.8 . .
C264 C263 H263 119.8 . .
C265 C264 C263 121.8(10) . .
C265 C264 H264 119.1 . .
C263 C264 H264 119.1 . .
C264 C265 C266 117.5(10) . .
C264 C265 H265 121.2 . .
C266 C265 H265 121.2 . .
C261 C266 C265 122.5(10) . .
C261 C266 H266 118.7 . .
C265 C266 H266 118.7 . .
C316 N311 C312 118.0(7) . .
C316 N311 Cu1A 130.1(5) . .
C312 N311 Cu1A 111.8(5) . .
C313 C312 N311 119.3(7) . .
C313 C312 C323 126.0(7) . .
N311 C312 C323 114.5(6) . .
C314 C313 C312 121.8(7) . .
C314 C313 H313 119.1 . .
C312 C313 H313 119.1 . .
C313 C314 C315 118.7(7) . .
C313 C314 H314 120.7 . .
C315 C314 H314 120.7 . .
C314 C315 C316 117.9(8) . .
C314 C315 H315 121.0 . .
C316 C315 H315 121.0 . .
N311 C316 C315 124.3(8) . .
N311 C316 H316 117.9 . .
C315 C316 H316 117.9 . .
C325 N321 N322 106.5(6) . .
C325 N321 Cu3A 129.9(6) . .
N322 N321 Cu3A 123.3(5) . .
C323 N322 N321 108.6(6) . .
C323 N322 Cu1A 114.7(5) . .
N321 N322 Cu1A 136.7(5) . .
N322 C323 C324 109.8(6) . .
N322 C323 C312 117.2(6) . .
C324 C323 C312 133.0(6) . .
C325 C324 C323 102.9(6) . .
C325 C324 H324 128.6 . .
C323 C324 H324 128.6 . .
N321 C325 C324 112.1(7) . .
N321 C325 H325 123.9 . .
C324 C325 H325 123.9 . .
C412 N411 C416 120.0 . .
C412 N411 Cu3A 111.7(3) . .
C416 N411 Cu3A 128.3(3) . .
N411 C412 C413 120.0 . .
N411 C412 C423 114.4(5) . .
C413 C412 C423 125.5(5) . .
C412 C413 C414 120.0 . .
C412 C413 H413 120.0 . .
C414 C413 H413 120.0 . .
C415 C414 C413 120.0 . .
C415 C414 H414 120.0 . .
C413 C414 H414 120.0 . .
C414 C415 C416 120.0 . .
C414 C415 H415 120.0 . .
C416 C415 H415 120.0 . .
C415 C416 N411 120.0 . .
C415 C416 H416 120.0 . .
N411 C416 H416 120.0 . .
N422 N421 C425 106.0(7) . .
N422 N421 Cu1A 124.3(5) . .
C425 N421 Cu1A 129.7(6) . .
C423 N422 N421 109.8(7) . .
C423 N422 Cu3A 114.5(6) . .
N421 N422 Cu3A 135.7(5) . .
N422 C423 C424 108.1(8) . .
N422 C423 C412 117.9(8) . .
C424 C423 C412 134.0(8) . .
C423 C424 C425 106.9(8) . .
C423 C424 H424 126.6 . .
C425 C424 H424 126.6 . .
N421 C425 C424 109.3(9) . .
N421 C425 H425 125.4 . .
C424 C425 H425 125.4 . .
C512 N511 C516 120.0 . .
C512 N511 Cu2A 113.4(3) . .
C516 N511 Cu2A 126.2(3) . .
C523 C512 N511 113.5(5) . .
C523 C512 C513 126.5(5) . .
N511 C512 C513 120.0 . .
C514 C513 C512 120.0 . .
C514 C513 H513 120.0 . .
C512 C513 H513 120.0 . .
C515 C514 C513 120.0 . .
C515 C514 H514 120.0 . .
C513 C514 H514 120.0 . .
C514 C515 C516 120.0 . .
C514 C515 H515 120.0 . .
C516 C515 H515 120.0 . .
C515 C516 N511 120.0 . .
C515 C516 H516 120.0 . .
N511 C516 H516 120.0 . .
C525 N521 N522 108.0 . .
C525 N521 Cu4A 129.9(3) . .
N522 N521 Cu4A 120.9(3) . .
C523 N522 N521 108.0 . .
C523 N522 Cu2A 114.2(3) . .
N521 N522 Cu2A 136.3(3) . .
C512 C523 C524 135.5(5) . .
C512 C523 N522 116.5(5) . .
C524 C523 N522 108.0 . .
C523 C524 C525 108.0 . .
C523 C524 H524 126.0 . .
C525 C524 H524 126.0 . .
C524 C525 N521 108.0 . .
C524 C525 H525 126.0 . .
N521 C525 H525 126.0 . .
C616 N611 C612 118.0(7) . .
C616 N611 Cu4A 130.1(6) . .
C612 N611 Cu4A 111.6(6) . .
N611 C612 C613 119.8(8) . .
N611 C612 C623 115.2(7) . .
C613 C612 C623 124.9(8) . .
C614 C613 C612 120.3(9) . .
C614 C613 H613 119.9 . .
C612 C613 H613 119.9 . .
C613 C614 C615 121.0(9) . .
C613 C614 H614 119.5 . .
C615 C614 H614 119.5 . .
C614 C615 C616 117.2(9) . .
C614 C615 H615 121.4 . .
C616 C615 H615 121.4 . .
N611 C616 C615 123.7(9) . .
N611 C616 H616 118.2 . .
C615 C616 H616 118.2 . .
C625 N621 N622 105.8(7) . .
C625 N621 Cu2A 130.5(7) . .
N622 N621 Cu2A 123.6(5) . .
N621 N622 C623 108.4(6) . .
N621 N622 Cu4A 136.3(5) . .
C623 N622 Cu4A 114.7(6) . .
N622 C623 C624 109.2(8) . .
N622 C623 C612 116.1(7) . .
C624 C623 C612 134.7(8) . .
C625 C624 C623 103.3(8) . .
C625 C624 H624 128.3 . .
C623 C624 H624 128.3 . .
N621 C625 C624 113.3(9) . .
N621 C625 H625 123.3 . .
C624 C625 H625 123.3 . .
N421 Cu1A N322 97.4(3) . .
N421 Cu1A N111 90.9(3) . .
N322 Cu1A N111 171.0(3) . .
N421 Cu1A N311 168.2(3) . .
N322 Cu1A N311 81.8(2) . .
N111 Cu1A N311 90.8(3) . .
N421 Cu1A N122 103.2(2) . .
N322 Cu1A N122 97.5(2) . .
N111 Cu1A N122 77.1(3) . .
N311 Cu1A N122 88.5(2) . .
N522 Cu2A N621 95.2(3) . .
N522 Cu2A N511 80.9(2) . .
N621 Cu2A N511 165.2(3) . .
N522 Cu2A N131 174.1(2) . .
N621 Cu2A N131 90.7(3) . .
N511 Cu2A N131 93.3(3) . .
N522 Cu2A N142 103.5(2) . .
N621 Cu2A N142 104.1(2) . .
N511 Cu2A N142 90.7(2) . .
N131 Cu2A N142 75.4(2) . .
N321 Cu3A N422 97.2(3) . .
N321 Cu3A N211 90.3(3) . .
N422 Cu3A N211 172.0(3) . .
N321 Cu3A N411 164.5(2) . .
N422 Cu3A N411 81.5(3) . .
N211 Cu3A N411 90.5(2) . .
N321 Cu3A N222 102.7(2) . .
N422 Cu3A N222 102.1(3) . .
N211 Cu3A N222 79.0(3) . .
N411 Cu3A N222 92.7(2) . .
N622 Cu4A N521 95.2(2) . .
N622 Cu4A N231 173.0(3) . 2
N521 Cu4A N231 91.2(2) . 2
N622 Cu4A N611 81.7(3) . .
N521 Cu4A N611 158.5(2) . .
N231 Cu4A N611 91.3(3) 2 .
N622 Cu4A N242 103.3(2) . 2
N521 Cu4A N242 107.7(2) . 2
N231 Cu4A N242 77.3(2) 2 2
N611 Cu4A N242 93.6(2) . 2
C16A N11A C12A 120.1(6) . .
C16A N11A Cu1 120.9(5) . .
C12A N11A Cu1 119.0(5) . .
N11A C12A C13A 120.3(7) . .
N11A C12A C23A 115.4(6) . .
C13A C12A C23A 124.3(7) . .
C12A C13A C14A 121.0(8) . .
C12A C13A H13A 119.5 . .
C14A C13A H13A 119.5 . .
C13A C14A C15A 118.5(8) . .
C13A C14A H14C 120.7 . .
C15A C14A H14C 120.7 . .
C16A C15A C14A 119.3(8) . .
C16A C15A H15A 120.3 . .
C14A C15A H15A 120.3 . .
N11A C16A C15A 120.7(8) . .
N11A C16A H16A 119.7 . .
C15A C16A H16A 119.7 . .
C25A N21A N22A 111.2(7) . .
C25A N21A C26A 127.6(7) . .
N22A N21A C26A 119.7(6) . .
N21A N22A C23A 105.1(6) . .
N21A N22A Cu1 145.0(5) . .
C23A N22A Cu1 109.5(5) . .
N22A C23A C24A 109.9(7) . .
N22A C23A C12A 118.0(6) . .
C24A C23A C12A 132.0(8) . .
C25A C24A C23A 105.6(7) . .
C25A C24A H24C 127.2 . .
C23A C24A H24C 127.2 . .
N21A C25A C24A 108.2(7) . .
N21A C25A H25A 125.9 . .
C24A C25A H25A 125.9 . .
N21A C26A C52A 112.4(6) . .
N21A C26A H26A 109.1 . .
C52A C26A H26A 109.1 . .
N21A C26A H26B 109.1 . .
C52A C26A H26B 109.1 . .
H26A C26A H26B 107.9 . .
C36A N31A C32A 119.2(6) . .
C36A N31A Cu2 122.2(5) . .
C32A N31A Cu2 118.6(4) . .
N31A C32A C33A 120.3(6) . .
N31A C32A C43A 116.7(6) . .
C33A C32A C43A 123.0(7) . .
C34A C33A C32A 120.0(8) . .
C34A C33A H33A 120.0 . .
C32A C33A H33A 120.0 . .
C33A C34A C35A 119.1(8) . .
C33A C34A H34A 120.4 . .
C35A C34A H34A 120.4 . .
C36A C35A C34A 118.1(7) . .
C36A C35A H35A 121.0 . .
C34A C35A H35A 121.0 . .
N31A C36A C35A 123.2(7) . .
N31A C36A H36A 118.4 . .
C35A C36A H36A 118.4 . .
N42A N41A C45A 110.2(6) . .
N42A N41A C46A 120.1(5) . .
C45A N41A C46A 128.4(6) . .
C43A N42A N41A 106.3(5) . .
C43A N42A Cu2 108.7(4) . .
N41A N42A Cu2 144.7(5) . .
N42A C43A C44A 110.5(6) . .
N42A C43A C32A 118.7(6) . .
C44A C43A C32A 130.7(7) . .
C45A C44A C43A 105.3(7) . .
C45A C44A H44A 127.3 . .
C43A C44A H44A 127.3 . .
N41A C45A C44A 107.6(6) . .
N41A C45A H45A 126.2 . .
C44A C45A H45A 126.2 . .
N41A C46A C62A 111.1(6) . .
N41A C46A H46A 109.4 . .
C62A C46A H46A 109.4 . .
N41A C46A H46B 109.4 . .
C62A C46A H46B 109.4 . .
H46A C46A H46B 108.0 . .
C52A C51A C56A 119.8(8) . .
C52A C51A C61A 122.9(6) . .
C56A C51A C61A 117.0(8) . .
C51A C52A C53A 118.5(7) . .
C51A C52A C26A 120.2(7) . .
C53A C52A C26A 121.2(7) . .
C54A C53A C52A 122.7(9) . .
C54A C53A H53A 118.6 . .
C52A C53A H53A 118.6 . .
C55A C54A C53A 117.8(9) . .
C55A C54A H54A 121.1 . .
C53A C54A H54A 121.1 . .
C54A C55A C56A 121.2(7) . .
C54A C55A H55A 119.4 . .
C56A C55A H55A 119.4 . .
C55A C56A C51A 119.9(8) . .
C55A C56A H56A 120.0 . .
C51A C56A H56A 120.0 . .
C62A C61A C66A 118.7(8) . .
C62A C61A C51A 125.1(7) . .
C66A C61A C51A 116.1(7) . .
C61A C62A C63A 120.1(7) . .
C61A C62A C46A 118.4(6) . .
C63A C62A C46A 121.6(6) . .
C64A C63A C62A 120.3(8) . .
C64A C63A H63A 119.8 . .
C62A C63A H63A 119.8 . .
C63A C64A C65A 119.7(8) . .
C63A C64A H64A 120.1 . .
C65A C64A H64A 120.1 . .
C66A C65A C64A 120.7(7) . .
C66A C65A H65A 119.6 . .
C64A C65A H65A 119.6 . .
C65A C66A C61A 120.3(8) . .
C65A C66A H66A 119.8 . .
C61A C66A H66A 119.8 . .
C12B N11B C16B 117.7(7) . .
C12B N11B Cu3 119.1(5) . .
C16B N11B Cu3 123.2(6) . .
N11B C12B C13B 121.7(7) . .
N11B C12B C23B 116.2(6) . .
C13B C12B C23B 121.9(8) . .
C12B C13B C14B 119.0(9) . .
C12B C13B H13B 120.5 . .
C14B C13B H13B 120.5 . .
C15B C14B C13B 118.8(8) . .
C15B C14B H14D 120.6 . .
C13B C14B H14D 120.6 . .
C16B C15B C14B 118.8(9) . .
C16B C15B H15B 120.6 . .
C14B C15B H15B 120.6 . .
C15B C16B N11B 123.9(9) . .
C15B C16B H16B 118.0 . .
N11B C16B H16B 118.0 . .
N22B N21B C25B 111.7(5) . .
N22B N21B C26B 119.5(5) . .
C25B N21B C26B 126.6(6) . .
C23B N22B N21B 106.3(5) . .
C23B N22B Cu3 108.3(4) . .
N21B N22B Cu3 145.0(4) . .
N22B C23B C24B 110.6(6) . .
N22B C23B C12B 118.2(6) . .
C24B C23B C12B 131.1(6) . .
C25B C24B C23B 105.1(6) . .
C25B C24B H24D 127.4 . .
C23B C24B H24D 127.4 . .
N21B C25B C24B 106.1(6) . .
N21B C25B H25B 127.0 . .
C24B C25B H25B 127.0 . .
N21B C26B C52B 113.2(5) . .
N21B C26B H26C 108.9 . .
C52B C26B H26C 108.9 . .
N21B C26B H26D 108.9 . .
C52B C26B H26D 108.9 . .
H26C C26B H26D 107.8 . .
C36B N31B C32B 118.7(7) . .
C36B N31B Cu4 122.0(6) . 2_655
C32B N31B Cu4 118.9(5) . 2_655
N31B C32B C33B 120.3(8) . .
N31B C32B C43B 116.3(6) . .
C33B C32B C43B 123.1(7) . .
C32B C33B C34B 120.4(9) . .
C32B C33B H33B 119.8 . .
C34B C33B H33B 119.8 . .
C35B C34B C33B 118.7(9) . .
C35B C34B H34B 120.6 . .
C33B C34B H34B 120.6 . .
C34B C35B C36B 117.9(9) . .
C34B C35B H35B 121.1 . .
C36B C35B H35B 121.1 . .
N31B C36B C35B 124.0(9) . .
N31B C36B H36B 118.0 . .
C35B C36B H36B 118.0 . .
C45B N41B N42B 110.5(6) . .
C45B N41B C46B 128.5(6) . .
N42B N41B C46B 119.5(6) . .
C43B N42B N41B 105.5(6) . .
C43B N42B Cu4 107.7(4) . 2_655
N41B N42B Cu4 146.5(5) . 2_655
N42B C43B C44B 111.1(7) . .
N42B C43B C32B 120.0(6) . .
C44B C43B C32B 128.7(7) . .
C45B C44B C43B 104.4(7) . .
C45B C44B H44B 127.8 . .
C43B C44B H44B 127.8 . .
N41B C45B C44B 108.5(7) . .
N41B C45B H45B 125.8 . .
C44B C45B H45B 125.8 . .
N41B C46B C62B 112.6(6) . .
N41B C46B H46C 109.1 . .
C62B C46B H46C 109.1 . .
N41B C46B H46D 109.1 . .
C62B C46B H46D 109.1 . .
H46C C46B H46D 107.8 . .
C56B C51B C52B 119.8(7) . .
C56B C51B C61B 118.1(6) . .
C52B C51B C61B 121.8(6) . .
C51B C52B C53B 119.1(6) . .
C51B C52B C26B 119.6(6) . .
C53B C52B C26B 121.2(6) . .
C54B C53B C52B 120.6(6) . .
C54B C53B H53B 119.7 . .
C52B C53B H53B 119.7 . .
C53B C54B C55B 120.0(7) . .
C53B C54B H54B 120.0 . .
C55B C54B H54B 120.0 . .
C54B C55B C56B 119.2(7) . .
C54B C55B H55B 120.4 . .
C56B C55B H55B 120.4 . .
C51B C56B C55B 121.2(7) . .
C51B C56B H56B 119.4 . .
C55B C56B H56B 119.4 . .
C66B C61B C62B 118.8(6) . .
C66B C61B C51B 118.6(6) . .
C62B C61B C51B 122.6(6) . .
C63B C62B C61B 119.3(6) . .
C63B C62B C46B 119.9(6) . .
C61B C62B C46B 120.8(6) . .
C64B C63B C62B 120.8(7) . .
C64B C63B H63B 119.6 . .
C62B C63B H63B 119.6 . .
C65B C64B C63B 119.3(7) . .
C65B C64B H64B 120.3 . .
C63B C64B H64B 120.3 . .
C66B C65B C64B 120.3(7) . .
C66B C65B H65B 119.9 . .
C64B C65B H65B 119.9 . .
C65B C66B C61B 121.6(7) . .
C65B C66B H66B 119.2 . .
C61B C66B H66B 119.2 . .
C12C N11C C16C 118.7(6) . .
C12C N11C Cu1 112.7(5) . .
C16C N11C Cu1 128.5(5) . .
N11C C12C C13C 122.4(7) . .
N11C C12C C23C 114.4(6) . .
C13C C12C C23C 123.2(7) . .
C12C C13C C14C 118.0(7) . .
C12C C13C H13C 121.0 . .
C14C C13C H13C 121.0 . .
C15C C14C C13C 118.6(7) . .
C15C C14C H14E 120.7 . .
C13C C14C H14E 120.7 . .
C14C C15C C16C 120.4(8) . .
C14C C15C H15C 119.8 . .
C16C C15C H15C 119.8 . .
N11C C16C C15C 121.7(8) . .
N11C C16C H16C 119.2 . .
C15C C16C H16C 119.2 . .
C25C N21C N22C 106.5(6) . .
C25C N21C Cu3 130.1(5) . .
N22C N21C Cu3 123.3(4) . .
C23C N22C N21C 108.6(6) . .
C23C N22C Cu1 114.7(5) . .
N21C N22C Cu1 136.7(4) . .
N22C C23C C24C 109.0(6) . .
N22C C23C C12C 117.0(6) . .
C24C C23C C12C 134.0(6) . .
C25C C24C C23C 104.1(6) . .
C25C C24C H24E 128.0 . .
C23C C24C H24E 128.0 . .
C24C C25C N21C 111.8(7) . .
C24C C25C H25C 124.1 . .
N21C C25C H25C 124.1 . .
C16D N11D C12D 119.1(6) . .
C16D N11D Cu3 126.4(5) . .
C12D N11D Cu3 114.0(5) . .
N11D C12D C13D 123.7(7) . .
N11D C12D C23D 113.0(6) . .
C13D C12D C23D 123.2(7) . .
C12D C13D C14D 116.1(7) . .
C12D C13D H13D 121.9 . .
C14D C13D H13D 121.9 . .
C15D C14D C13D 121.9(7) . .
C15D C14D H14F 119.0 . .
C13D C14D H14F 119.0 . .
C14D C15D C16D 117.2(7) . .
C14D C15D H15D 121.4 . .
C16D C15D H15D 121.4 . .
N11D C16D C15D 121.8(7) . .
N11D C16D H16D 119.1 . .
C15D C16D H16D 119.1 . .
C25D N21D N22D 106.9(6) . .
C25D N21D Cu1 131.2(5) . .
N22D N21D Cu1 121.2(4) . .
C23D N22D N21D 107.5(6) . .
C23D N22D Cu3 115.2(5) . .
N21D N22D Cu3 136.0(4) . .
N22D C23D C24D 110.5(6) . .
N22D C23D C12D 116.0(6) . .
C24D C23D C12D 133.4(7) . .
C23D C24D C25D 104.4(7) . .
C23D C24D H24F 127.8 . .
C25D C24D H24F 127.8 . .
N21D C25D C24D 110.7(7) . .
N21D C25D H25D 124.6 . .
C24D C25D H25D 124.6 . .
C16E N11E C12E 119.1(7) . .
C16E N11E Cu2 129.3(5) . .
C12E N11E Cu2 111.5(5) . .
N22E N21E C25E 107.6(6) . .
N22E N21E Cu4 122.6(5) . .
C25E N21E Cu4 129.6(6) . .
N11E C12E C13E 120.7(8) . .
N11E C12E C23E 114.6(7) . .
C13E C12E C23E 124.6(8) . .
C12E C13E C14E 117.4(9) . .
C12E C13E H13E 121.3 . .
C14E C13E H13E 121.3 . .
C15E C14E C13E 121.3(8) . .
C15E C14E H14G 119.3 . .
C13E C14E H14G 119.3 . .
C14E C15E C16E 117.7(9) . .
C14E C15E H15E 121.1 . .
C16E C15E H15E 121.1 . .
N11E C16E C15E 123.7(8) . .
N11E C16E H16E 118.2 . .
C15E C16E H16E 118.2 . .
N21E N22E C23E 109.3(6) . .
N21E N22E Cu2 136.6(5) . .
C23E N22E Cu2 112.4(5) . .
N22E C23E C24E 108.0(8) . .
N22E C23E C12E 118.1(7) . .
C24E C23E C12E 133.9(7) . .
C23E C24E C25E 105.7(7) . .
C23E C24E H24G 127.2 . .
C25E C24E H24G 127.2 . .
N21E C25E C24E 109.4(7) . .
N21E C25E H25E 125.3 . .
C24E C25E H25E 125.3 . .
C16F N11F C12F 117.6(7) . .
C16F N11F Cu4 130.3(6) . .
C12F N11F Cu4 112.0(5) . .
N11F C12F C13F 121.9(7) . .
N11F C12F C23F 115.0(7) . .
C13F C12F C23F 123.2(7) . .
C14F C13F C12F 117.0(8) . .
C14F C13F H13F 121.5 . .
C12F C13F H13F 121.5 . .
C15F C14F C13F 120.3(8) . .
C15F C14F H14H 119.8 . .
C13F C14F H14H 119.9 . .
C14F C15F C16F 120.2(8) . .
C14F C15F H15F 119.9 . .
C16F C15F H15F 119.9 . .
N11F C16F C15F 123.1(8) . .
N11F C16F H16F 118.5 . .
C15F C16F H16F 118.5 . .
C25F N21F N22F 106.5(6) . .
C25F N21F Cu2 129.1(5) . .
N22F N21F Cu2 123.7(4) . .
C23F N22F N21F 107.9(5) . .
C23F N22F Cu4 115.7(5) . .
N21F N22F Cu4 136.3(5) . .
N22F C23F C24F 110.3(6) . .
N22F C23F C12F 115.7(6) . .
C24F C23F C12F 134.0(7) . .
C25F C24F C23F 104.6(6) . .
C25F C24F H24H 127.7 . .
C23F C24F H24H 127.7 . .
N21F C25F C24F 110.7(6) . .
N21F C25F H25F 124.7 . .
C24F C25F H25F 124.7 . .
O13 Cl11 O14 115.2(5) . .
O13 Cl11 O15 112.9(4) . .
O14 Cl11 O15 112.2(4) . .
O13 Cl11 O12 102.1(5) . .
O14 Cl11 O12 107.0(5) . .
O15 Cl11 O12 106.3(4) . .
O24X Cl21 O25Y 35.9(9) . .
O24X Cl21 O22 113.6(6) . .
O25Y Cl21 O22 109.6(5) . .
O24X Cl21 O24Y 75.3(9) . .
O25Y Cl21 O24Y 110.0(5) . .
O22 Cl21 O24Y 108.0(5) . .
O24X Cl21 O23Y 132.9(9) . .
O25Y Cl21 O23Y 111.1(5) . .
O22 Cl21 O23Y 109.6(5) . .
O24Y Cl21 O23Y 108.5(5) . .
O24X Cl21 O23X 109.2(6) . .
O25Y Cl21 O23X 136.6(8) . .
O22 Cl21 O23X 109.7(6) . .
O24Y Cl21 O23X 38.9(9) . .
O23Y Cl21 O23X 71.6(9) . .
O24X Cl21 O25X 109.2(6) . .
O25Y Cl21 O25X 77.4(9) . .
O22 Cl21 O25X 107.6(6) . .
O24Y Cl21 O25X 138.2(8) . .
O23Y Cl21 O25X 37.5(8) . .
O23X Cl21 O25X 107.3(6) . .
O35Y Cl31 O34X 121.7(6) . .
O35Y Cl31 O32 121.4(5) . .
O34X Cl31 O32 116.3(4) . .
O35Y Cl31 O35X 43.1(5) . .
O34X Cl31 O35X 112.1(5) . .
O32 Cl31 O35X 107.5(4) . .
O35Y Cl31 O33Y 112.4(5) . .
O34X Cl31 O33Y 57.3(5) . .
O32 Cl31 O33Y 104.1(4) . .
O35X Cl31 O33Y 147.6(6) . .
O35Y Cl31 O33X 61.0(5) . .
O34X Cl31 O33X 110.7(4) . .
O32 Cl31 O33X 105.5(4) . .
O35X Cl31 O33X 103.8(4) . .
O33Y Cl31 O33X 60.5(5) . .
O35Y Cl31 O34Y 110.8(5) . .
O34X Cl31 O34Y 44.1(5) . .
O32 Cl31 O34Y 104.6(4) . .
O35X Cl31 O34Y 77.3(5) . .
O33Y Cl31 O34Y 101.2(5) . .
O33X Cl31 O34Y 147.9(5) . .
O44 Cl41 O45 121.5(5) . .
O44 Cl41 O43 106.5(5) . .
O45 Cl41 O43 111.7(5) . .
O44 Cl41 O42 105.3(5) . .
O45 Cl41 O42 104.2(5) . .
O43 Cl41 O42 106.6(5) . .
O54X Cl5X O55X 111.9(6) . .
O54X Cl5X O52X 112.6(6) . .
O55X Cl5X O52X 110.7(6) . .
O54X Cl5X O53X 107.3(5) . .
O55X Cl5X O53X 107.7(5) . .
O52X Cl5X O53X 106.3(5) . .
O53Y Cl5Y O55Y 111.5(7) . .
O53Y Cl5Y O54Y 110.8(7) . .
O55Y Cl5Y O54Y 109.7(7) . .
O53Y Cl5Y O52Y 109.0(7) . .
O55Y Cl5Y O52Y 107.9(7) . .
O54Y Cl5Y O52Y 107.8(7) . .
O64X Cl6X O62X 115.2(6) . .
O64X Cl6X O63X 111.1(6) . .
O62X Cl6X O63X 110.6(6) . .
O64X Cl6X O65X 107.7(6) . .
O62X Cl6X O65X 108.0(5) . .
O63X Cl6X O65X 103.6(5) . .
O62Y Cl6Y O63Y 110.0(7) . .
O62Y Cl6Y O65Y 109.4(7) . .
O63Y Cl6Y O65Y 109.6(7) . .
O62Y Cl6Y O64Y 110.1(7) . .
O63Y Cl6Y O64Y 108.7(7) . .
O65Y Cl6Y O64Y 109.1(7) . .
O74X Cl7X O72X 112.5(5) . .
O74X Cl7X O75X 110.7(5) . .
O72X Cl7X O75X 109.7(5) . .
O74X Cl7X O73X 109.2(5) . .
O72X Cl7X O73X 109.0(5) . .
O75X Cl7X O73X 105.4(5) . .
O73Y Cl7Y O74Y 112.2(6) . .
O73Y Cl7Y O75Y 110.8(5) . .
O74Y Cl7Y O75Y 110.1(5) . .
O73Y Cl7Y O72Y 108.3(6) . .
O74Y Cl7Y O72Y 107.7(5) . .
O75Y Cl7Y O72Y 107.6(6) . .
O84X Cl8X O83X 47.2(5) 2 2
O84X Cl8X O85X 47.2(5) 2 2
O83X Cl8X O85X 93.0(9) 2 2
O84X Cl8X O84X 142.63(4) 2 .
O83X Cl8X O84X 118.3(4) 2 .
O85X Cl8X O84X 118.3(4) 2 .
O84X Cl8X O82X 108.69(2) 2 .
O83X Cl8X O82X 108.68(2) 2 .
O85X Cl8X O82X 108.68(2) 2 .
O84X Cl8X O82X 108.68(2) . .
O84X Cl8X O83X 118.3(4) 2 .
O83X Cl8X O83X 142.64(4) 2 .
O85X Cl8X O83X 75.1(9) 2 .
O84X Cl8X O83X 47.2(5) . .
O82X Cl8X O83X 108.68(2) . .
O84X Cl8X O85X 118.3(4) 2 .
O83X Cl8X O85X 75.1(9) 2 .
O85X Cl8X O85X 142.64(5) 2 .
O84X Cl8X O85X 47.2(5) . .
O82X Cl8X O85X 108.68(2) . .
O83X Cl8X O85X 93.0(9) . .
Cl8X O83X O85X 52.5(5) . 2
Cl8X O85X O83X 52.5(5) . 2
O84Y Cl8Y O82Y 108.68(2) 2 .
O84Y Cl8Y O84Y 142.63(4) 2 .
O82Y Cl8Y O84Y 108.68(2) . .
O84Y Cl8Y O83Y 120.7(6) 2 .
O82Y Cl8Y O83Y 108.68(2) . .
O84Y Cl8Y O83Y 44.3(7) . .
O84Y Cl8Y O85Y 120.7(6) 2 .
O82Y Cl8Y O85Y 108.68(2) . .
O84Y Cl8Y O85Y 44.3(7) . .
O83Y Cl8Y O85Y 87.6(13) . .
O84Y Cl8Y O83Y 44.3(7) 2 2
O82Y Cl8Y O83Y 108.68(2) . 2
O84Y Cl8Y O83Y 120.7(6) . 2
O83Y Cl8Y O83Y 142.64(4) . 2
O85Y Cl8Y O83Y 80.6(13) . 2
O84Y Cl8Y O85Y 44.3(7) 2 2
O82Y Cl8Y O85Y 108.68(2) . 2
O84Y Cl8Y O85Y 120.7(6) . 2
O83Y Cl8Y O85Y 80.6(13) . 2
O85Y Cl8Y O85Y 142.64(4) . 2
O83Y Cl8Y O85Y 87.6(13) 2 2
O93X Cl9X O95X 132.4(5) 2_655 2_655
O93X Cl9X O94X 70.4(4) 2_655 2_655
O95X Cl9X O94X 70.4(4) 2_655 2_655
O93X Cl9X O93X 142.64(4) 2_655 .
O95X Cl9X O93X 28.4(8) 2_655 .
O94X Cl9X O93X 97.4(4) 2_655 .
O93X Cl9X O95X 28.4(8) 2_655 .
O95X Cl9X O95X 142.64(4) 2_655 .
O94X Cl9X O95X 97.4(4) 2_655 .
O93X Cl9X O95X 132.4(5) . .
O93X Cl9X O92X 108.68(2) 2_655 .
O95X Cl9X O92X 108.68(2) 2_655 .
O94X Cl9X O92X 108.68(2) 2_655 .
O93X Cl9X O92X 108.68(2) . .
O95X Cl9X O92X 108.68(2) . .
O93X Cl9X O94X 97.4(4) 2_655 .
O95X Cl9X O94X 97.4(4) 2_655 .
O94X Cl9X O94X 142.65(4) 2_655 .
O93X Cl9X O94X 70.4(4) . .
O95X Cl9X O94X 70.4(4) . .
O92X Cl9X O94X 108.68(2) . .
O95X O93X Cl9X 75.8(4) 2_655 .
O93X O95X Cl9X 75.8(4) 2_655 .
O92Y Cl9Y O93Y 108.68(2) . .
O92Y Cl9Y O95Y 108.68(2) . 2_655
O93Y Cl9Y O95Y 78.1(9) . 2_655
O92Y Cl9Y O94Y 108.68(2) . .
O93Y Cl9Y O94Y 45.6(5) . .
O95Y Cl9Y O94Y 119.6(4) 2_655 .
O92Y Cl9Y O95Y 108.68(2) . .
O93Y Cl9Y O95Y 90.1(9) . .
O95Y Cl9Y O95Y 142.64(5) 2_655 .
O94Y Cl9Y O95Y 45.6(5) . .
O92Y Cl9Y O94Y 108.68(2) . 2_655
O93Y Cl9Y O94Y 119.6(4) . 2_655
O95Y Cl9Y O94Y 45.6(5) 2_655 2_655
O94Y Cl9Y O94Y 142.63(4) . 2_655
O95Y Cl9Y O94Y 119.6(4) . 2_655
O92Y Cl9Y O93Y 108.68(2) . 2_655
O93Y Cl9Y O93Y 142.64(4) . 2_655
O95Y Cl9Y O93Y 90.1(9) 2_655 2_655
O94Y Cl9Y O93Y 119.6(4) . 2_655
O95Y Cl9Y O93Y 78.1(9) . 2_655
O94Y Cl9Y O93Y 45.6(5) 2_655 2_655
Cl9Y O93Y O95Y 51.0(5) . 2_655
Cl9Y O95Y O93Y 51.0(5) . 2_655
C13S N12S C15S 119.7(8) . .
C13S N12S C14S 122.7(8) . .
C15S N12S C14S 117.5(9) . .
O11S C13S N12S 128.9(9) . .
O11S C13S H13S 115.6 . .
N12S C13S H13S 115.6 . .
N12S C14S H14I 109.5 . .
N12S C14S H14J 109.5 . .
H14I C14S H14J 109.5 . .
N12S C14S H14K 109.5 . .
H14I C14S H14K 109.5 . .
H14J C14S H14K 109.5 . .
N12S C15S H15G 109.5 . .
N12S C15S H15H 109.5 . .
H15G C15S H15H 109.5 . .
N12S C15S H15I 109.5 . .
H15G C15S H15I 109.5 . .
H15H C15S H15I 109.5 . .
O21S C22S C24S 122.2(13) . .
O21S C22S C23S 115.1(13) . .
C24S C22S C23S 122.7(13) . .
C22S C23S H23A 109.5 . .
C22S C23S H23B 109.5 . .
H23A C23S H23B 109.5 . .
C22S C23S H23C 109.5 . .
H23A C23S H23C 109.5 . .
H23B C23S H23C 109.5 . .
C22S C24S H24I 109.5 . .
C22S C24S H24J 109.5 . .
H24I C24S H24J 109.5 . .
C22S C24S H24K 109.5 . .
H24I C24S H24K 109.5 . .
H24J C24S H24K 109.5 . .
C33S N32S C35S 117.4(9) . .
C33S N32S C34S 119.8(9) . .
C35S N32S C34S 122.4(9) . .
O31S C33S N32S 126.1(11) . .
O31S C33S H33S 117.0 . .
N32S C33S H33S 117.0 . .
N32S C34S H34C 109.5 . .
N32S C34S H34D 109.5 . .
H34C C34S H34D 109.5 . .
N32S C34S H34E 109.5 . .
H34C C34S H34E 109.5 . .
H34D C34S H34E 109.5 . .
N32S C35S H35C 109.5 . .
N32S C35S H35D 109.5 . .
H35C C35S H35D 109.5 . .
N32S C35S H35E 109.5 . .
H35C C35S H35E 109.5 . .
H35D C35S H35E 109.5 . .
O41S C42S C43S 121.3(14) . .
O41S C42S C44S 120.5(13) . .
C43S C42S C44S 118.1(12) . .
C42S C43S H43A 109.5 . .
C42S C43S H43B 109.5 . .
H43A C43S H43B 109.5 . .
C42S C43S H43C 109.5 . .
H43A C43S H43C 109.5 . .
H43B C43S H43C 109.5 . .
C42S C44S H44C 109.5 . .
C42S C44S H44D 109.5 . .
H44C C44S H44D 109.5 . .
C42S C44S H44E 109.5 . .
H44C C44S H44E 109.5 . .
H44D C44S H44E 109.5 . .
O51S C52S C54S 119.8(10) . .
O51S C52S C53S 120.0(10) . .
C54S C52S C53S 119.9(10) . .
C52S C53S H53C 109.5 . .
C52S C53S H53D 109.5 . .
H53C C53S H53D 109.5 . .
C52S C53S H53E 109.5 . .
H53C C53S H53E 109.5 . .
H53D C53S H53E 109.5 . .
C52S C54S H54C 109.5 . .
C52S C54S H54D 109.5 . .
H54C C54S H54D 109.5 . .
C52S C54S H54E 109.5 . .
H54C C54S H54E 109.5 . .
H54D C54S H54E 109.5 . .
O61S C62S C63S 121.0(9) . .
O61S C62S C64S 122.3(9) . .
C63S C62S C64S 116.7(9) . .
C62S C63S H63C 109.5 . .
C62S C63S H63D 109.5 . .
H63C C63S H63D 109.5 . .
C62S C63S H63E 109.5 . .
H63C C63S H63E 109.5 . .
H63D C63S H63E 109.5 . .
C62S C64S H64C 109.5 . .
C62S C64S H64D 109.5 . .
H64C C64S H64D 109.5 . .
C62S C64S H64E 109.5 . .
H64C C64S H64E 109.5 . .
H64D C64S H64E 109.5 . .
O71X C72X C73X 122.1(15) . .
O71X C72X C74X 120.5(15) . .
C73X C72X C74X 117.2(14) . .
C72X C73X H73A 109.5 . .
C72X C73X H73B 109.5 . .
H73A C73X H73B 109.5 . .
C72X C73X H73C 109.5 . .
H73A C73X H73C 109.5 . .
H73B C73X H73C 109.5 . .
C72X C74X H74A 109.5 . .
C72X C74X H74B 109.5 . .
H74A C74X H74B 109.5 . .
C72X C74X H74C 109.5 . .
H74A C74X H74C 109.5 . .
H74B C74X H74C 109.5 . .
O71Y C72Y C74Y 121.2(11) . .
O71Y C72Y C73Y 119.1(11) . .
C74Y C72Y C73Y 119.7(11) . .
C72Y C73Y H73D 109.5 . .
C72Y C73Y H73E 109.5 . .
H73D C73Y H73E 109.5 . .
C72Y C73Y H73F 109.5 . .
H73D C73Y H73F 109.5 . .
H73E C73Y H73F 109.5 . .
C72Y C74Y H74D 109.5 . .
C72Y C74Y H74E 109.5 . .
H74D C74Y H74E 109.5 . .
C72Y C74Y H74F 109.5 . .
H74D C74Y H74F 109.5 . .
H74E C74Y H74F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N22C 1.950(6) .
Cu1 N21D 1.977(6) .
Cu1 N11A 2.021(6) .
Cu1 N11C 2.073(6) .
Cu1 N22A 2.262(6) .
Cu2 N22E 1.981(6) .
Cu2 N21F 1.986(6) .
Cu2 N31A 2.031(6) .
Cu2 N11E 2.062(6) .
Cu2 N42A 2.327(6) .
Cu3 N22D 1.965(6) .
Cu3 N21C 1.968(6) .
Cu3 N11B 2.013(6) .
Cu3 N11D 2.062(6) .
Cu3 N22B 2.290(5) .
Cu4 N22F 1.955(6) .
Cu4 N21E 1.971(6) .
Cu4 N31B 2.030(6) 2_655
Cu4 N11F 2.059(6) .
Cu4 N42B 2.343(5) 2_655
N111 C116 1.347(11) .
N111 C112 1.370(10) .
N111 Cu1A 2.022(6) .
C112 C113 1.360(12) .
C112 C125 1.451(12) .
C113 C114 1.338(14) .
C113 H113 0.9500 .
C114 C115 1.418(15) .
C114 H114 0.9500 .
C115 C116 1.336(13) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C123 1.340(11) .
N121 N122 1.359(8) .
N121 C126 1.439(10) .
N122 C125 1.317(10) .
N122 Cu1A 2.363(6) .
C123 C124 1.368(13) .
C123 H123 0.9500 .
C124 C125 1.456(11) .
C124 H124 0.9500 .
C126 C152 1.527(9) .
C126 H12A 0.9900 .
C126 H12B 0.9900 .
N131 C132 1.3900 .
N131 C136 1.3900 .
N131 Cu2A 2.079(5) .
C132 C143 1.345(7) .
C132 C133 1.3900 .
C133 C134 1.3900 .
C133 H133 0.9500 .
C134 C135 1.3900 .
C134 H134 0.9500 .
C135 C136 1.3900 .
C135 H135 0.9500 .
C136 H136 0.9500 .
N141 C146 1.384(8) .
N141 N142 1.4200 .
N141 C145 1.4200 .
N142 C143 1.4200 .
N142 Cu2A 2.292(4) .
C143 C144 1.4200 .
C144 C145 1.4200 .
C144 H144 0.9500 .
C145 H145 0.9500 .
C146 C162 1.517(10) .
C146 H14A 0.9900 .
C146 H14B 0.9900 .
C151 C152 1.396(10) .
C151 C156 1.402(10) .
C151 C161 1.530(11) .
C152 C153 1.407(10) .
C153 C154 1.396(10) .
C153 H153 0.9500 .
C154 C155 1.369(11) .
C154 H154 0.9500 .
C155 C156 1.337(11) .
C155 H155 0.9500 .
C156 H156 0.9500 .
C161 C162 1.385(10) .
C161 C166 1.404(11) .
C162 C163 1.399(10) .
C163 C164 1.381(10) .
C163 H163 0.9500 .
C164 C165 1.404(12) .
C164 H164 0.9500 .
C165 C166 1.362(12) .
C165 H165 0.9500 .
C166 H166 0.9500 .
N211 C212 1.3900 .
N211 C216 1.3900 .
N211 Cu3A 1.996(6) .
C212 C213 1.3900 .
C212 C223 1.446(13) .
C213 C214 1.3900 .
C213 H213 0.9500 .
C214 C215 1.3900 .
C214 H214 0.9500 .
C215 C216 1.3900 .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 N222 1.322(9) .
N221 C225 1.364(12) .
N221 C226 1.470(11) .
N222 C223 1.373(12) .
N222 Cu3A 2.255(7) .
C223 C224 1.359(15) .
C224 C225 1.397(16) .
C224 H224 0.9500 .
C225 H225 0.9500 .
C226 C252 1.529(11) .
C226 H22A 0.9900 .
C226 H22B 0.9900 .
N231 C236 1.346(10) .
N231 C232 1.351(10) .
N231 Cu4A 2.004(6) 2
C232 C233 1.383(11) .
C232 C243 1.473(11) .
C233 C234 1.387(12) .
C233 H233 0.9500 .
C234 C235 1.372(13) .
C234 H234 0.9500 .
C235 C236 1.411(12) .
C235 H235 0.9500 .
C236 H236 0.9500 .
N241 C245 1.375(9) .
N241 N242 1.375(8) .
N241 C246 1.466(9) .
N242 C243 1.347(9) .
N242 Cu4A 2.224(6) 2
C243 C244 1.380(10) .
C244 C245 1.379(11) .
C244 H244 0.9500 .
C245 H245 0.9500 .
C246 C262 1.527(10) .
C246 H24A 0.9900 .
C246 H24B 0.9900 .
C251 C256 1.381(13) .
C251 C252 1.385(13) .
C251 C261 1.534(13) .
C252 C253 1.378(13) .
C253 C254 1.421(12) .
C253 H253 0.9500 .
C254 C255 1.320(15) .
C254 H254 0.9500 .
C255 C256 1.492(16) .
C255 H255 0.9500 .
C256 H256 0.9500 .
C261 C266 1.379(13) .
C261 C262 1.411(11) .
C262 C263 1.374(11) .
C263 C264 1.394(11) .
C263 H263 0.9500 .
C264 C265 1.361(13) .
C264 H264 0.9500 .
C265 C266 1.390(15) .
C265 H265 0.9500 .
C266 H266 0.9500 .
N311 C316 1.304(9) .
N311 C312 1.380(9) .
N311 Cu1A 2.070(6) .
C312 C313 1.377(10) .
C312 C323 1.453(10) .
C313 C314 1.353(10) .
C313 H313 0.9500 .
C314 C315 1.366(11) .
C314 H314 0.9500 .
C315 C316 1.389(11) .
C315 H315 0.9500 .
C316 H316 0.9500 .
N321 C325 1.353(9) .
N321 N322 1.355(8) .
N321 Cu3A 1.959(6) .
N322 C323 1.353(9) .
N322 Cu1A 1.968(6) .
C323 C324 1.404(10) .
C324 C325 1.371(10) .
C324 H324 0.9500 .
C325 H325 0.9500 .
N411 C412 1.3900 .
N411 C416 1.3900 .
N411 Cu3A 2.057(4) .
C412 C413 1.3900 .
C412 C423 1.426(10) .
C413 C414 1.3900 .
C413 H413 0.9500 .
C414 C415 1.3900 .
C414 H414 0.9500 .
C415 C416 1.3900 .
C415 H415 0.9500 .
C416 H416 0.9500 .
N421 N422 1.360(9) .
N421 C425 1.364(10) .
N421 Cu1A 1.948(6) .
N422 C423 1.343(10) .
N422 Cu3A 1.972(7) .
C423 C424 1.360(12) .
C424 C425 1.367(12) .
C424 H424 0.9500 .
C425 H425 0.9500 .
N511 C512 1.3900 .
N511 C516 1.3900 .
N511 Cu2A 2.043(4) .
C512 C523 1.373(6) .
C512 C513 1.3900 .
C513 C514 1.3900 .
C513 H513 0.9500 .
C514 C515 1.3900 .
C514 H514 0.9500 .
C515 C516 1.3900 .
C515 H515 0.9500 .
C516 H516 0.9500 .
N521 C525 1.4200 .
N521 N522 1.4200 .
N521 Cu4A 1.954(4) .
N522 C523 1.4200 .
N522 Cu2A 1.928(4) .
C523 C524 1.4200 .
C524 C525 1.4200 .
C524 H524 0.9500 .
C525 H525 0.9500 .
N611 C616 1.325(10) .
N611 C612 1.381(10) .
N611 Cu4A 2.062(7) .
C612 C613 1.420(11) .
C612 C623 1.422(12) .
C613 C614 1.317(12) .
C613 H613 0.9500 .
C614 C615 1.390(13) .
C614 H614 0.9500 .
C615 C616 1.398(12) .
C615 H615 0.9500 .
C616 H616 0.9500 .
N621 C625 1.344(10) .
N621 N622 1.358(9) .
N621 Cu2A 1.981(7) .
N622 C623 1.378(10) .
N622 Cu4A 1.950(7) .
C623 C624 1.386(11) .
C624 C625 1.363(12) .
C624 H624 0.9500 .
C625 H625 0.9500 .
Cu4A N231 2.004(6) 2
Cu4A N242 2.224(6) 2
N11A C16A 1.354(9) .
N11A C12A 1.361(9) .
C12A C13A 1.370(10) .
C12A C23A 1.464(10) .
C13A C14A 1.375(11) .
C13A H13A 0.9500 .
C14A C15A 1.392(12) .
C14A H14C 0.9500 .
C15A C16A 1.392(11) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
N21A C25A 1.346(10) .
N21A N22A 1.350(8) .
N21A C26A 1.450(10) .
N22A C23A 1.355(9) .
C23A C24A 1.399(10) .
C24A C25A 1.349(12) .
C24A H24C 0.9500 .
C25A H25A 0.9500 .
C26A C52A 1.512(9) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N31A C36A 1.332(8) .
N31A C32A 1.365(9) .
C32A C33A 1.393(10) .
C32A C43A 1.456(10) .
C33A C34A 1.384(11) .
C33A H33A 0.9500 .
C34A C35A 1.392(12) .
C34A H34A 0.9500 .
C35A C36A 1.387(10) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
N41A N42A 1.366(7) .
N41A C45A 1.371(9) .
N41A C46A 1.444(8) .
N42A C43A 1.335(9) .
C43A C44A 1.412(10) .
C44A C45A 1.375(10) .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A C62A 1.539(9) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C51A C52A 1.381(11) .
C51A C56A 1.400(10) .
C51A C61A 1.503(11) .
C52A C53A 1.404(11) .
C53A C54A 1.382(11) .
C53A H53A 0.9500 .
C54A C55A 1.378(12) .
C54A H54A 0.9500 .
C55A C56A 1.399(12) .
C55A H55A 0.9500 .
C56A H56A 0.9500 .
C61A C62A 1.390(10) .
C61A C66A 1.410(10) .
C62A C63A 1.393(10) .
C63A C64A 1.373(10) .
C63A H63A 0.9500 .
C64A C65A 1.390(12) .
C64A H64A 0.9500 .
C65A C66A 1.359(12) .
C65A H65A 0.9500 .
C66A H66A 0.9500 .
N11B C12B 1.327(10) .
N11B C16B 1.352(9) .
C12B C13B 1.382(10) .
C12B C23B 1.477(10) .
C13B C14B 1.385(12) .
C13B H13B 0.9500 .
C14B C15B 1.370(14) .
C14B H14D 0.9500 .
C15B C16B 1.336(12) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
N21B N22B 1.342(7) .
N21B C25B 1.366(8) .
N21B C26B 1.459(8) .
N22B C23B 1.335(8) .
C23B C24B 1.403(10) .
C24B C25B 1.395(10) .
C24B H24D 0.9500 .
C25B H25B 0.9500 .
C26B C52B 1.511(9) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N31B C36B 1.348(10) .
N31B C32B 1.352(9) .
N31B Cu4 2.030(6) 2_655
C32B C33B 1.388(11) .
C32B C43B 1.454(11) .
C33B C34B 1.405(14) .
C33B H33B 0.9500 .
C34B C35B 1.380(14) .
C34B H34B 0.9500 .
C35B C36B 1.380(12) .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
N41B C45B 1.345(10) .
N41B N42B 1.357(7) .
N41B C46B 1.445(9) .
N42B C43B 1.315(9) .
N42B Cu4 2.343(5) 2_655
C43B C44B 1.412(10) .
C44B C45B 1.348(12) .
C44B H44B 0.9500 .
C45B H45B 0.9500 .
C46B C62B 1.511(9) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C51B C56B 1.373(9) .
C51B C52B 1.394(9) .
C51B C61B 1.498(10) .
C52B C53B 1.400(9) .
C53B C54B 1.379(9) .
C53B H53B 0.9500 .
C54B C55B 1.389(10) .
C54B H54B 0.9500 .
C55B C56B 1.393(10) .
C55B H55B 0.9500 .
C56B H56B 0.9500 .
C61B C66B 1.391(9) .
C61B C62B 1.416(10) .
C62B C63B 1.399(10) .
C63B C64B 1.397(10) .
C63B H63B 0.9500 .
C64B C65B 1.392(10) .
C64B H64B 0.9500 .
C65B C66B 1.376(10) .
C65B H65B 0.9500 .
C66B H66B 0.9500 .
N11C C12C 1.336(9) .
N11C C16C 1.349(10) .
C12C C13C 1.383(9) .
C12C C23C 1.455(10) .
C13C C14C 1.403(11) .
C13C H13C 0.9500 .
C14C C15C 1.362(12) .
C14C H14E 0.9500 .
C15C C16C 1.362(11) .
C15C H15C 0.9500 .
C16C H16C 0.9500 .
N21C C25C 1.356(9) .
N21C N22C 1.363(8) .
N22C C23C 1.352(8) .
C23C C24C 1.408(10) .
C24C C25C 1.355(10) .
C24C H24E 0.9500 .
C25C H25C 0.9500 .
N11D C16D 1.332(9) .
N11D C12D 1.334(9) .
C12D C13D 1.388(10) .
C12D C23D 1.479(10) .
C13D C14D 1.397(11) .
C13D H13D 0.9500 .
C14D C15D 1.363(11) .
C14D H14F 0.9500 .
C15D C16D 1.419(10) .
C15D H15D 0.9500 .
C16D H16D 0.9500 .
N21D C25D 1.334(9) .
N21D N22D 1.380(8) .
N22D C23D 1.333(9) .
C23D C24D 1.369(10) .
C24D C25D 1.374(10) .
C24D H24F 0.9500 .
C25D H25D 0.9500 .
N11E C16E 1.334(10) .
N11E C12E 1.379(10) .
N21E N22E 1.348(9) .
N21E C25E 1.350(9) .
C12E C13E 1.384(11) .
C12E C23E 1.423(11) .
C13E C14E 1.415(13) .
C13E H13E 0.9500 .
C14E C15E 1.362(12) .
C14E H14G 0.9500 .
C15E C16E 1.366(11) .
C15E H15E 0.9500 .
C16E H16E 0.9500 .
N22E C23E 1.363(9) .
C23E C24E 1.380(11) .
C24E C25E 1.391(12) .
C24E H24G 0.9500 .
C25E H25E 0.9500 .
N11F C16F 1.332(10) .
N11F C12F 1.368(9) .
C12F C13F 1.419(11) .
C12F C23F 1.457(10) .
C13F C14F 1.393(10) .
C13F H13F 0.9500 .
C14F C15F 1.339(12) .
C14F H14H 0.9500 .
C15F C16F 1.375(12) .
C15F H15F 0.9500 .
C16F H16F 0.9500 .
N21F C25F 1.365(9) .
N21F N22F 1.371(7) .
N22F C23F 1.351(9) .
C23F C24F 1.376(9) .
C24F C25F 1.372(10) .
C24F H24H 0.9500 .
C25F H25F 0.9500 .
Cl11 O13 1.380(7) .
Cl11 O14 1.389(7) .
Cl11 O15 1.429(6) .
Cl11 O12 1.464(8) .
Cl21 O24X 1.421(8) .
Cl21 O25Y 1.429(7) .
Cl21 O22 1.437(7) .
Cl21 O24Y 1.442(6) .
Cl21 O23Y 1.449(7) .
Cl21 O23X 1.451(8) .
Cl21 O25X 1.467(6) .
Cl31 O35Y 1.314(6) .
Cl31 O34X 1.345(6) .
Cl31 O32 1.407(5) .
Cl31 O35X 1.445(5) .
Cl31 O33Y 1.483(6) .
Cl31 O33X 1.484(6) .
Cl31 O34Y 1.487(6) .
Cl41 O44 1.329(7) .
Cl41 O45 1.338(7) .
Cl41 O43 1.366(8) .
Cl41 O42 1.424(8) .
Cl5X O54X 1.419(8) .
Cl5X O55X 1.431(8) .
Cl5X O52X 1.438(8) .
Cl5X O53X 1.497(8) .
Cl5Y O53Y 1.425(9) .
Cl5Y O55Y 1.440(9) .
Cl5Y O54Y 1.448(10) .
Cl5Y O52Y 1.475(9) .
Cl6X O64X 1.391(8) .
Cl6X O62X 1.395(8) .
Cl6X O63X 1.443(8) .
Cl6X O65X 1.470(8) .
Cl6Y O62Y 1.432(10) .
Cl6Y O63Y 1.438(10) .
Cl6Y O65Y 1.442(10) .
Cl6Y O64Y 1.446(10) .
Cl7X O74X 1.399(8) .
Cl7X O72X 1.410(8) .
Cl7X O75X 1.453(8) .
Cl7X O73X 1.466(8) .
Cl7Y O73Y 1.403(8) .
Cl7Y O74Y 1.411(8) .
Cl7Y O75Y 1.422(8) .
Cl7Y O72Y 1.446(8) .
Cl8X O84X 1.4399(2) 2
Cl8X O83X 1.4399(2) 2
Cl8X O85X 1.4400(2) 2
Cl8X O84X 1.4400(2) .
Cl8X O82X 1.4400(2) .
Cl8X O83X 1.4400(2) .
Cl8X O85X 1.4400(2) .
O83X O85X 1.754(19) 2
O85X O83X 1.754(19) 2
Cl8Y O84Y 1.4400(2) 2
Cl8Y O82Y 1.4400(2) .
Cl8Y O84Y 1.4400(2) .
Cl8Y O83Y 1.4400(2) .
Cl8Y O85Y 1.4400(2) .
Cl8Y O83Y 1.4401(2) 2
Cl8Y O85Y 1.4401(2) 2
Cl9X O93X 1.4399(2) 2_655
Cl9X O95X 1.4399(2) 2_655
Cl9X O94X 1.4400(2) 2_655
Cl9X O93X 1.4400(2) .
Cl9X O95X 1.4400(2) .
Cl9X O92X 1.4400(2) .
Cl9X O94X 1.4400(2) .
O93X O95X 0.706(19) 2_655
O95X O93X 0.706(19) 2_655
Cl9Y O92Y 1.4400(2) .
Cl9Y O93Y 1.4400(2) .
Cl9Y O95Y 1.4400(2) 2_655
Cl9Y O94Y 1.4400(2) .
Cl9Y O95Y 1.4400(2) .
Cl9Y O94Y 1.4400(2) 2_655
Cl9Y O93Y 1.4401(2) 2_655
O93Y O95Y 1.814(19) 2_655
O95Y O93Y 1.814(19) 2_655
O11S C13S 1.184(9) .
N12S C13S 1.337(10) .
N12S C15S 1.405(12) .
N12S C14S 1.425(13) .
C13S H13S 0.9500 .
C14S H14I 0.9800 .
C14S H14J 0.9800 .
C14S H14K 0.9800 .
C15S H15G 0.9800 .
C15S H15H 0.9800 .
C15S H15I 0.9800 .
O21S C22S 1.240(14) .
C22S C24S 1.493(15) .
C22S C23S 1.502(15) .
C23S H23A 0.9800 .
C23S H23B 0.9800 .
C23S H23C 0.9800 .
C24S H24I 0.9800 .
C24S H24J 0.9800 .
C24S H24K 0.9800 .
O31S C33S 1.167(10) .
N32S C33S 1.283(10) .
N32S C35S 1.439(11) .
N32S C34S 1.496(11) .
C33S H33S 0.9500 .
C34S H34C 0.9800 .
C34S H34D 0.9800 .
C34S H34E 0.9800 .
C35S H35C 0.9800 .
C35S H35D 0.9800 .
C35S H35E 0.9800 .
O41S C42S 1.212(14) .
C42S C43S 1.480(15) .
C42S C44S 1.543(14) .
C43S H43A 0.9800 .
C43S H43B 0.9800 .
C43S H43C 0.9800 .
C44S H44C 0.9800 .
C44S H44D 0.9800 .
C44S H44E 0.9800 .
O51S C52S 1.260(11) .
C52S C54S 1.502(12) .
C52S C53S 1.519(12) .
C53S H53C 0.9800 .
C53S H53D 0.9800 .
C53S H53E 0.9800 .
C54S H54C 0.9800 .
C54S H54D 0.9800 .
C54S H54E 0.9800 .
O61S C62S 1.239(9) .
C62S C63S 1.495(11) .
C62S C64S 1.502(11) .
C63S H63C 0.9800 .
C63S H63D 0.9800 .
C63S H63E 0.9800 .
C64S H64C 0.9800 .
C64S H64D 0.9800 .
C64S H64E 0.9800 .
O71X C72X 1.236(15) .
C72X C73X 1.515(16) .
C72X C74X 1.519(16) .
C73X H73A 0.9800 .
C73X H73B 0.9800 .
C73X H73C 0.9800 .
C74X H74A 0.9800 .
C74X H74B 0.9800 .
C74X H74C 0.9800 .
O71Y C72Y 1.216(12) .
C72Y C74Y 1.476(14) .
C72Y C73Y 1.540(13) .
C73Y H73D 0.9800 .
C73Y H73E 0.9800 .
C73Y H73F 0.9800 .
C74Y H74D 0.9800 .
C74Y H74E 0.9800 .
C74Y H74F 0.9800 .
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_4
C116 N111 C112 C113 0.3(12) . .
Cu1A N111 C112 C113 -177.6(7) . .
C116 N111 C112 C125 178.4(7) . .
Cu1A N111 C112 C125 0.5(9) . .
N111 C112 C113 C114 -0.4(14) . .
C125 C112 C113 C114 -178.5(9) . .
C112 C113 C114 C115 0.6(16) . .
C113 C114 C115 C116 -0.6(16) . .
C114 C115 C116 N111 0.5(14) . .
C112 N111 C116 C115 -0.3(12) . .
Cu1A N111 C116 C115 177.5(7) . .
C123 N121 N122 C125 -0.3(8) . .
C126 N121 N122 C125 169.1(6) . .
C123 N121 N122 Cu1A 173.5(7) . .
C126 N121 N122 Cu1A -17.2(12) . .
N122 N121 C123 C124 0.7(9) . .
C126 N121 C123 C124 -167.5(7) . .
N121 C123 C124 C125 -0.8(9) . .
N121 N122 C125 C112 -175.3(7) . .
Cu1A N122 C125 C112 8.3(8) . .
N121 N122 C125 C124 -0.2(8) . .
Cu1A N122 C125 C124 -176.6(5) . .
C113 C112 C125 N122 171.2(8) . .
N111 C112 C125 N122 -6.9(11) . .
C113 C112 C125 C124 -2.7(14) . .
N111 C112 C125 C124 179.1(7) . .
C123 C124 C125 N122 0.6(9) . .
C123 C124 C125 C112 175.1(8) . .
C123 N121 C126 C152 80.5(9) . .
N122 N121 C126 C152 -86.9(8) . .
C136 N131 C132 C143 172.7(6) . .
Cu2A N131 C132 C143 -9.3(6) . .
C136 N131 C132 C133 0.0 . .
Cu2A N131 C132 C133 177.9(4) . .
C143 C132 C133 C134 -172.6(6) . .
N131 C132 C133 C134 0.0 . .
C132 C133 C134 C135 0.0 . .
C133 C134 C135 C136 0.0 . .
C134 C135 C136 N131 0.0 . .
C132 N131 C136 C135 0.0 . .
Cu2A N131 C136 C135 -177.8(4) . .
C146 N141 N142 C143 167.8(6) . .
C145 N141 N142 C143 0.0 . .
C146 N141 N142 Cu2A -20.0(8) . .
C145 N141 N142 Cu2A 172.2(5) . .
C133 C132 C143 C144 -2.8(8) . .
N131 C132 C143 C144 -175.5(4) . .
C133 C132 C143 N142 172.0(4) . .
N131 C132 C143 N142 -0.7(7) . .
N141 N142 C143 C132 -176.1(6) . .
Cu2A N142 C143 C132 8.9(5) . .
N141 N142 C143 C144 0.0 . .
Cu2A N142 C143 C144 -175.0(3) . .
C132 C143 C144 C145 175.2(8) . .
N142 C143 C144 C145 0.0 . .
C143 C144 C145 N141 0.0 . .
C146 N141 C145 C144 -166.3(7) . .
N142 N141 C145 C144 0.0 . .
N142 N141 C146 C162 -82.2(7) . .
C145 N141 C146 C162 82.7(7) . .
C156 C151 C152 C153 -1.2(10) . .
C161 C151 C152 C153 176.8(7) . .
C156 C151 C152 C126 -178.8(7) . .
C161 C151 C152 C126 -0.8(11) . .
N121 C126 C152 C151 -168.9(6) . .
N121 C126 C152 C153 13.5(9) . .
C151 C152 C153 C154 1.3(11) . .
C126 C152 C153 C154 178.9(7) . .
C152 C153 C154 C155 -1.9(11) . .
C153 C154 C155 C156 2.4(11) . .
C154 C155 C156 C151 -2.3(12) . .
C152 C151 C156 C155 1.7(12) . .
C161 C151 C156 C155 -176.4(7) . .
C152 C151 C161 C162 102.0(9) . .
C156 C151 C161 C162 -80.0(9) . .
C152 C151 C161 C166 -80.5(10) . .
C156 C151 C161 C166 97.5(9) . .
C166 C161 C162 C163 -1.4(11) . .
C151 C161 C162 C163 176.1(7) . .
C166 C161 C162 C146 -178.3(7) . .
C151 C161 C162 C146 -0.8(10) . .
N141 C146 C162 C161 -178.8(6) . .
N141 C146 C162 C163 4.4(10) . .
C161 C162 C163 C164 2.0(11) . .
C146 C162 C163 C164 178.8(7) . .
C162 C163 C164 C165 -1.0(11) . .
C163 C164 C165 C166 -0.6(12) . .
C164 C165 C166 C161 1.2(13) . .
C162 C161 C166 C165 -0.1(12) . .
C151 C161 C166 C165 -177.8(7) . .
C216 N211 C212 C213 0.0 . .
Cu3A N211 C212 C213 -178.7(4) . .
C216 N211 C212 C223 -179.2(7) . .
Cu3A N211 C212 C223 2.1(6) . .
N211 C212 C213 C214 0.0 . .
C223 C212 C213 C214 179.1(7) . .
C212 C213 C214 C215 0.0 . .
C213 C214 C215 C216 0.0 . .
C214 C215 C216 N211 0.0 . .
C212 N211 C216 C215 0.0 . .
Cu3A N211 C216 C215 178.6(4) . .
C225 N221 N222 C223 0.5(9) . .
C226 N221 N222 C223 168.9(7) . .
C225 N221 N222 Cu3A 169.2(7) . .
C226 N221 N222 Cu3A -22.4(12) . .
N221 N222 C223 C224 -1.6(10) . .
Cu3A N222 C223 C224 -174.9(6) . .
N221 N222 C223 C212 -175.3(7) . .
Cu3A N222 C223 C212 11.4(9) . .
C213 C212 C223 C224 -1.3(13) . .
N211 C212 C223 C224 177.8(9) . .
C213 C212 C223 N222 171.0(6) . .
N211 C212 C223 N222 -9.8(10) . .
N222 C223 C224 C225 2.0(11) . .
C212 C223 C224 C225 174.8(9) . .
N222 N221 C225 C224 0.7(10) . .
C226 N221 C225 C224 -166.1(8) . .
C223 C224 C225 N221 -1.6(11) . .
N222 N221 C226 C252 -81.5(8) . .
C225 N221 C226 C252 84.5(10) . .
C236 N231 C232 C233 0.1(11) . .
Cu4A N231 C232 C233 -179.4(6) 2 .
C236 N231 C232 C243 178.0(7) . .
Cu4A N231 C232 C243 -1.5(9) 2 .
N231 C232 C233 C234 -1.2(12) . .
C243 C232 C233 C234 -179.0(7) . .
C232 C233 C234 C235 2.9(12) . .
C233 C234 C235 C236 -3.5(13) . .
C232 N231 C236 C235 -0.7(12) . .
Cu4A N231 C236 C235 178.8(6) 2 .
C234 C235 C236 N231 2.4(13) . .
C245 N241 N242 C243 1.5(8) . .
C246 N241 N242 C243 165.9(6) . .
C245 N241 N242 Cu4A 169.6(6) . 2
C246 N241 N242 Cu4A -26.0(11) . 2
N241 N242 C243 C244 -0.9(8) . .
Cu4A N242 C243 C244 -173.5(5) 2 .
N241 N242 C243 C232 -175.6(6) . .
Cu4A N242 C243 C232 11.8(8) 2 .
N231 C232 C243 N242 -7.7(10) . .
C233 C232 C243 N242 170.3(7) . .
N231 C232 C243 C244 178.7(8) . .
C233 C232 C243 C244 -3.3(13) . .
N242 C243 C244 C245 0.0(9) . .
C232 C243 C244 C245 173.7(7) . .
N242 N241 C245 C244 -1.6(8) . .
C246 N241 C245 C244 -164.3(7) . .
C243 C244 C245 N241 1.0(8) . .
C245 N241 C246 C262 83.3(9) . .
N242 N241 C246 C262 -78.1(8) . .
C256 C251 C252 C253 2.8(14) . .
C261 C251 C252 C253 176.5(8) . .
C256 C251 C252 C226 -174.1(9) . .
C261 C251 C252 C226 -0.4(13) . .
N221 C226 C252 C253 8.8(11) . .
N221 C226 C252 C251 -174.2(7) . .
C251 C252 C253 C254 -1.5(13) . .
C226 C252 C253 C254 175.4(8) . .
C252 C253 C254 C255 0.7(14) . .
C253 C254 C255 C256 -1.2(17) . .
C252 C251 C256 C255 -3.2(16) . .
C261 C251 C256 C255 -177.4(10) . .
C254 C255 C256 C251 2.4(18) . .
C256 C251 C261 C266 72.3(11) . .
C252 C251 C261 C266 -101.7(11) . .
C256 C251 C261 C262 -101.5(11) . .
C252 C251 C261 C262 84.5(11) . .
C266 C261 C262 C263 4.6(12) . .
C251 C261 C262 C263 178.4(7) . .
C266 C261 C262 C246 -172.8(7) . .
C251 C261 C262 C246 1.0(11) . .
N241 C246 C262 C263 0.8(10) . .
N241 C246 C262 C261 178.1(6) . .
C261 C262 C263 C264 -1.3(11) . .
C246 C262 C263 C264 176.1(7) . .
C262 C263 C264 C265 -1.8(13) . .
C263 C264 C265 C266 1.4(15) . .
C262 C261 C266 C265 -5.2(14) . .
C251 C261 C266 C265 -179.1(9) . .
C264 C265 C266 C261 2.2(16) . .
C316 N311 C312 C313 -0.1(10) . .
Cu1A N311 C312 C313 176.3(5) . .
C316 N311 C312 C323 -175.9(6) . .
Cu1A N311 C312 C323 0.6(7) . .
N311 C312 C313 C314 0.4(10) . .
C323 C312 C313 C314 175.6(7) . .
C312 C313 C314 C315 0.0(11) . .
C313 C314 C315 C316 -0.6(11) . .
C312 N311 C316 C315 -0.5(11) . .
Cu1A N311 C316 C315 -176.2(6) . .
C314 C315 C316 N311 0.9(12) . .
C325 N321 N322 C323 1.5(7) . .
Cu3A N321 N322 C323 -174.2(5) . .
C325 N321 N322 Cu1A -179.4(6) . .
Cu3A N321 N322 Cu1A 4.9(10) . .
N321 N322 C323 C324 -2.2(8) . .
Cu1A N322 C323 C324 178.5(4) . .
N321 N322 C323 C312 178.1(6) . .
Cu1A N322 C323 C312 -1.2(8) . .
C313 C312 C323 N322 -175.0(7) . .
N311 C312 C323 N322 0.4(9) . .
C313 C312 C323 C324 5.4(12) . .
N311 C312 C323 C324 -179.2(7) . .
N322 C323 C324 C325 2.0(8) . .
C312 C323 C324 C325 -178.4(7) . .
N322 N321 C325 C324 -0.2(8) . .
Cu3A N321 C325 C324 175.1(5) . .
C323 C324 C325 N321 -1.1(8) . .
C416 N411 C412 C413 0.0 . .
Cu3A N411 C412 C413 -179.5(3) . .
C416 N411 C412 C423 -176.3(6) . .
Cu3A N411 C412 C423 4.1(5) . .
N411 C412 C413 C414 0.0 . .
C423 C412 C413 C414 175.9(6) . .
C412 C413 C414 C415 0.0 . .
C413 C414 C415 C416 0.0 . .
C414 C415 C416 N411 0.0 . .
C412 N411 C416 C415 0.0 . .
Cu3A N411 C416 C415 179.5(4) . .
C425 N421 N422 C423 0.4(8) . .
Cu1A N421 N422 C423 -179.1(5) . .
C425 N421 N422 Cu3A 177.1(6) . .
Cu1A N421 N422 Cu3A -2.3(10) . .
N421 N422 C423 C424 -1.0(9) . .
Cu3A N422 C423 C424 -178.5(5) . .
N421 N422 C423 C412 178.4(6) . .
Cu3A N422 C423 C412 0.9(8) . .
N411 C412 C423 N422 -3.5(8) . .
C413 C412 C423 N422 -179.6(5) . .
N411 C412 C423 C424 175.8(8) . .
C413 C412 C423 C424 -0.3(12) . .
N422 C423 C424 C425 1.2(9) . .
C412 C423 C424 C425 -178.1(8) . .
N422 N421 C425 C424 0.3(9) . .
Cu1A N421 C425 C424 179.8(6) . .
C423 C424 C425 N421 -0.9(10) . .
C516 N511 C512 C523 179.4(5) . .
Cu2A N511 C512 C523 -7.5(5) . .
C516 N511 C512 C513 0.0 . .
Cu2A N511 C512 C513 173.1(3) . .
C523 C512 C513 C514 -179.3(6) . .
N511 C512 C513 C514 0.0 . .
C512 C513 C514 C515 0.0 . .
C513 C514 C515 C516 0.0 . .
C514 C515 C516 N511 0.0 . .
C512 N511 C516 C515 0.0 . .
Cu2A N511 C516 C515 -172.2(4) . .
C525 N521 N522 C523 0.0 . .
Cu4A N521 N522 C523 -168.7(4) . .
C525 N521 N522 Cu2A -164.6(5) . .
Cu4A N521 N522 Cu2A 26.7(6) . .
N511 C512 C523 C524 -168.9(4) . .
C513 C512 C523 C524 10.4(8) . .
N511 C512 C523 N522 13.6(6) . .
C513 C512 C523 N522 -167.1(3) . .
N521 N522 C523 C512 178.2(6) . .
Cu2A N522 C523 C512 -13.5(5) . .
N521 N522 C523 C524 0.0 . .
Cu2A N522 C523 C524 168.4(4) . .
C512 C523 C524 C525 -177.6(7) . .
N522 C523 C524 C525 0.0 . .
C523 C524 C525 N521 0.0 . .
N522 N521 C525 C524 0.0 . .
Cu4A N521 C525 C524 167.4(4) . .
C616 N611 C612 C613 -0.9(11) . .
Cu4A N611 C612 C613 172.7(6) . .
C616 N611 C612 C623 -178.7(7) . .
Cu4A N611 C612 C623 -5.1(8) . .
N611 C612 C613 C614 1.1(12) . .
C623 C612 C613 C614 178.6(8) . .
C612 C613 C614 C615 0.7(14) . .
C613 C614 C615 C616 -2.5(13) . .
C612 N611 C616 C615 -1.1(12) . .
Cu4A N611 C616 C615 -173.2(6) . .
C614 C615 C616 N611 2.8(13) . .
C625 N621 N622 C623 1.1(9) . .
Cu2A N621 N622 C623 -175.4(5) . .
C625 N621 N622 Cu4A -169.0(6) . .
Cu2A N621 N622 Cu4A 14.5(10) . .
N621 N622 C623 C624 -1.3(9) . .
Cu4A N622 C623 C624 171.1(5) . .
N621 N622 C623 C612 178.2(7) . .
Cu4A N622 C623 C612 -9.3(9) . .
N611 C612 C623 N622 9.5(10) . .
C613 C612 C623 N622 -168.1(7) . .
N611 C612 C623 C624 -171.1(9) . .
C613 C612 C623 C624 11.3(15) . .
N622 C623 C624 C625 1.0(9) . .
C612 C623 C624 C625 -178.5(9) . .
N622 N621 C625 C624 -0.5(10) . .
Cu2A N621 C625 C624 175.7(6) . .
C623 C624 C625 N621 -0.3(11) . .
N422 N421 Cu1A N322 -14.6(6) . .
C425 N421 Cu1A N322 166.1(7) . .
N422 N421 Cu1A N111 161.9(6) . .
C425 N421 Cu1A N111 -17.4(7) . .
N422 N421 Cu1A N311 -99.9(14) . .
C425 N421 Cu1A N311 80.8(15) . .
N422 N421 Cu1A N122 85.0(6) . .
C425 N421 Cu1A N122 -94.3(7) . .
C323 N322 Cu1A N421 -167.0(5) . .
N321 N322 Cu1A N421 14.0(7) . .
C323 N322 Cu1A N111 35.8(19) . .
N321 N322 Cu1A N111 -143.2(15) . .
C323 N322 Cu1A N311 1.2(5) . .
N321 N322 Cu1A N311 -177.9(7) . .
C323 N322 Cu1A N122 88.6(5) . .
N321 N322 Cu1A N122 -90.5(7) . .
C116 N111 Cu1A N421 81.6(6) . .
C112 N111 Cu1A N421 -100.6(6) . .
C116 N111 Cu1A N322 -121.0(16) . .
C112 N111 Cu1A N322 56.9(19) . .
C116 N111 Cu1A N311 -86.7(6) . .
C112 N111 Cu1A N311 91.1(6) . .
C116 N111 Cu1A N122 -175.0(7) . .
C112 N111 Cu1A N122 2.8(5) . .
C316 N311 Cu1A N421 -98.1(14) . .
C312 N311 Cu1A N421 86.0(14) . .
C316 N311 Cu1A N322 174.9(7) . .
C312 N311 Cu1A N322 -0.9(4) . .
C316 N311 Cu1A N111 0.1(7) . .
C312 N311 Cu1A N111 -175.8(5) . .
C316 N311 Cu1A N122 77.1(7) . .
C312 N311 Cu1A N122 -98.8(5) . .
C125 N122 Cu1A N421 82.0(5) . .
N121 N122 Cu1A N421 -91.7(8) . .
C125 N122 Cu1A N322 -178.5(5) . .
N121 N122 Cu1A N322 7.8(9) . .
C125 N122 Cu1A N111 -5.9(5) . .
N121 N122 Cu1A N111 -179.6(9) . .
C125 N122 Cu1A N311 -97.0(5) . .
N121 N122 Cu1A N311 89.3(8) . .
C523 N522 Cu2A N621 -158.8(3) . .
N521 N522 Cu2A N621 5.2(5) . .
C523 N522 Cu2A N511 6.8(3) . .
N521 N522 Cu2A N511 170.7(5) . .
C523 N522 Cu2A N131 16(3) . .
N521 N522 Cu2A N131 -180(100) . .
C523 N522 Cu2A N142 95.4(3) . .
N521 N522 Cu2A N142 -100.7(4) . .
C625 N621 Cu2A N522 158.9(8) . .
N622 N621 Cu2A N522 -25.5(6) . .
C625 N621 Cu2A N511 85.0(14) . .
N622 N621 Cu2A N511 -99.4(11) . .
C625 N621 Cu2A N131 -20.6(8) . .
N622 N621 Cu2A N131 155.0(6) . .
C625 N621 Cu2A N142 -95.7(8) . .
N622 N621 Cu2A N142 79.9(6) . .
C512 N511 Cu2A N522 0.3(3) . .
C516 N511 Cu2A N522 172.9(3) . .
C512 N511 Cu2A N621 76.0(11) . .
C516 N511 Cu2A N621 -111.4(11) . .
C512 N511 Cu2A N131 -178.8(3) . .
C516 N511 Cu2A N131 -6.1(4) . .
C512 N511 Cu2A N142 -103.3(3) . .
C516 N511 Cu2A N142 69.3(3) . .
C132 N131 Cu2A N522 91(3) . .
C136 N131 Cu2A N522 -91(3) . .
C132 N131 Cu2A N621 -94.1(4) . .
C136 N131 Cu2A N621 83.8(4) . .
C132 N131 Cu2A N511 100.2(4) . .
C136 N131 Cu2A N511 -81.9(4) . .
C132 N131 Cu2A N142 10.3(3) . .
C136 N131 Cu2A N142 -171.8(4) . .
N141 N142 Cu2A N522 3.8(5) . .
C143 N142 Cu2A N522 176.0(3) . .
N141 N142 Cu2A N621 -95.2(5) . .
C143 N142 Cu2A N621 77.0(3) . .
N141 N142 Cu2A N511 84.6(5) . .
C143 N142 Cu2A N511 -103.2(3) . .
N141 N142 Cu2A N131 177.8(5) . .
C143 N142 Cu2A N131 -10.0(3) . .
C325 N321 Cu3A N422 165.8(6) . .
N322 N321 Cu3A N422 -19.6(6) . .
C325 N321 Cu3A N211 -11.3(7) . .
N322 N321 Cu3A N211 163.3(6) . .
C325 N321 Cu3A N411 81.7(12) . .
N322 N321 Cu3A N411 -103.7(10) . .
C325 N321 Cu3A N222 -90.1(6) . .
N322 N321 Cu3A N222 84.5(6) . .
C423 N422 Cu3A N321 -163.3(5) . .
N421 N422 Cu3A N321 20.0(7) . .
C423 N422 Cu3A N211 -5(3) . .
N421 N422 Cu3A N211 179(100) . .
C423 N422 Cu3A N411 1.1(5) . .
N421 N422 Cu3A N411 -175.5(7) . .
C423 N422 Cu3A N222 92.0(5) . .
N421 N422 Cu3A N222 -84.6(7) . .
C212 N211 Cu3A N321 -99.8(4) . .
C216 N211 Cu3A N321 81.5(4) . .
C212 N211 Cu3A N422 102(2) . .
C216 N211 Cu3A N422 -77(2) . .
C212 N211 Cu3A N411 95.7(4) . .
C216 N211 Cu3A N411 -83.0(4) . .
C212 N211 Cu3A N222 3.0(3) . .
C216 N211 Cu3A N222 -175.7(4) . .
C412 N411 Cu3A N321 83.3(10) . .
C416 N411 Cu3A N321 -96.2(10) . .
C412 N411 Cu3A N422 -2.9(3) . .
C416 N411 Cu3A N422 177.6(4) . .
C412 N411 Cu3A N211 176.3(4) . .
C416 N411 Cu3A N211 -3.2(4) . .
C412 N411 Cu3A N222 -104.7(3) . .
C416 N411 Cu3A N222 75.8(4) . .
N221 N222 Cu3A N321 -88.4(9) . .
C223 N222 Cu3A N321 80.2(6) . .
N221 N222 Cu3A N422 11.9(9) . .
C223 N222 Cu3A N422 -179.5(5) . .
N221 N222 Cu3A N211 -176.2(9) . .
C223 N222 Cu3A N211 -7.6(5) . .
N221 N222 Cu3A N411 93.8(9) . .
C223 N222 Cu3A N411 -97.6(5) . .
N621 N622 Cu4A N521 16.0(7) . .
C623 N622 Cu4A N521 -153.7(5) . .
N621 N622 Cu4A N231 172.4(19) . 2
C623 N622 Cu4A N231 3(3) . 2
N621 N622 Cu4A N611 174.6(8) . .
C623 N622 Cu4A N611 4.9(5) . .
N621 N622 Cu4A N242 -93.7(7) . 2
C623 N622 Cu4A N242 96.7(5) . 2
C525 N521 Cu4A N622 160.3(4) . .
N522 N521 Cu4A N622 -33.7(4) . .
C525 N521 Cu4A N231 -16.9(4) . 2
N522 N521 Cu4A N231 149.1(4) . 2
C525 N521 Cu4A N611 79.8(8) . .
N522 N521 Cu4A N611 -114.2(7) . .
C525 N521 Cu4A N242 -93.9(4) . 2
N522 N521 Cu4A N242 72.1(4) . 2
C616 N611 Cu4A N622 172.7(7) . .
C612 N611 Cu4A N622 0.2(5) . .
C616 N611 Cu4A N521 -104.2(9) . .
C612 N611 Cu4A N521 83.3(9) . .
C616 N611 Cu4A N231 -7.5(7) . 2
C612 N611 Cu4A N231 179.9(5) . 2
C616 N611 Cu4A N242 69.8(7) . 2
C612 N611 Cu4A N242 -102.8(5) . 2
N22C Cu1 N11A C16A 81.3(19) . .
N21D Cu1 N11A C16A -80.3(5) . .
N11C Cu1 N11A C16A 78.6(5) . .
N22A Cu1 N11A C16A 173.1(6) . .
N22C Cu1 N11A C12A -94.8(18) . .
N21D Cu1 N11A C12A 103.6(5) . .
N11C Cu1 N11A C12A -97.6(5) . .
N22A Cu1 N11A C12A -3.1(5) . .
C16A N11A C12A C13A 2.2(10) . .
Cu1 N11A C12A C13A 178.5(5) . .
C16A N11A C12A C23A -177.0(6) . .
Cu1 N11A C12A C23A -0.7(8) . .
N11A C12A C13A C14A -3.1(11) . .
C23A C12A C13A C14A 176.0(7) . .
C12A C13A C14A C15A 3.3(11) . .
C13A C14A C15A C16A -2.5(11) . .
C12A N11A C16A C15A -1.5(10) . .
Cu1 N11A C16A C15A -177.7(5) . .
C14A C15A C16A N11A 1.7(11) . .
C25A N21A N22A C23A 0.3(7) . .
C26A N21A N22A C23A -166.8(6) . .
C25A N21A N22A Cu1 -171.7(6) . .
C26A N21A N22A Cu1 21.2(11) . .
N22C Cu1 N22A N21A -9.6(8) . .
N21D Cu1 N22A N21A 90.4(7) . .
N11A Cu1 N22A N21A 178.3(8) . .
N11C Cu1 N22A N21A -91.6(7) . .
N22C Cu1 N22A C23A 178.6(4) . .
N21D Cu1 N22A C23A -81.4(5) . .
N11A Cu1 N22A C23A 6.5(4) . .
N11C Cu1 N22A C23A 96.6(5) . .
N21A N22A C23A C24A -0.3(7) . .
Cu1 N22A C23A C24A 174.9(5) . .
N21A N22A C23A C12A 175.7(6) . .
Cu1 N22A C23A C12A -9.1(7) . .
N11A C12A C23A N22A 7.2(9) . .
C13A C12A C23A N22A -171.9(7) . .
N11A C12A C23A C24A -177.8(7) . .
C13A C12A C23A C24A 3.0(12) . .
N22A C23A C24A C25A 0.2(8) . .
C12A C23A C24A C25A -175.1(7) . .
N22A N21A C25A C24A -0.2(8) . .
C26A N21A C25A C24A 165.6(7) . .
C23A C24A C25A N21A 0.0(8) . .
C25A N21A C26A C52A -81.6(9) . .
N22A N21A C26A C52A 83.2(8) . .
N22E Cu2 N31A C36A 76(2) . .
N21F Cu2 N31A C36A -85.8(6) . .
N11E Cu2 N31A C36A 86.8(6) . .
N42A Cu2 N31A C36A 175.5(6) . .
N22E Cu2 N31A C32A -106(2) . .
N21F Cu2 N31A C32A 92.4(5) . .
N11E Cu2 N31A C32A -95.1(5) . .
N42A Cu2 N31A C32A -6.4(5) . .
C36A N31A C32A C33A 2.4(10) . .
Cu2 N31A C32A C33A -175.8(5) . .
C36A N31A C32A C43A -177.5(6) . .
Cu2 N31A C32A C43A 4.4(8) . .
N31A C32A C33A C34A -1.1(11) . .
C43A C32A C33A C34A 178.8(7) . .
C32A C33A C34A C35A -1.0(12) . .
C33A C34A C35A C36A 1.8(13) . .
C32A N31A C36A C35A -1.6(11) . .
Cu2 N31A C36A C35A 176.5(6) . .
C34A C35A C36A N31A -0.5(12) . .
C45A N41A N42A C43A 0.2(7) . .
C46A N41A N42A C43A -168.1(6) . .
C45A N41A N42A Cu2 -171.7(6) . .
C46A N41A N42A Cu2 20.0(10) . .
N22E Cu2 N42A C43A -179.3(4) . .
N21F Cu2 N42A C43A -80.2(5) . .
N31A Cu2 N42A C43A 7.6(4) . .
N11E Cu2 N42A C43A 99.5(5) . .
N22E Cu2 N42A N41A -7.5(7) . .
N21F Cu2 N42A N41A 91.6(7) . .
N31A Cu2 N42A N41A 179.4(7) . .
N11E Cu2 N42A N41A -88.7(7) . .
N41A N42A C43A C44A -1.3(7) . .
Cu2 N42A C43A C44A 173.8(5) . .
N41A N42A C43A C32A 177.0(6) . .
Cu2 N42A C43A C32A -8.0(7) . .
N31A C32A C43A N42A 3.4(9) . .
C33A C32A C43A N42A -176.5(7) . .
N31A C32A C43A C44A -178.8(7) . .
C33A C32A C43A C44A 1.3(12) . .
N42A C43A C44A C45A 1.8(8) . .
C32A C43A C44A C45A -176.1(7) . .
N42A N41A C45A C44A 0.9(8) . .
C46A N41A C45A C44A 168.0(6) . .
C43A C44A C45A N41A -1.6(8) . .
N42A N41A C46A C62A 80.4(7) . .
C45A N41A C46A C62A -85.5(8) . .
C56A C51A C52A C53A -0.1(11) . .
C61A C51A C52A C53A -174.2(7) . .
C56A C51A C52A C26A -177.8(7) . .
C61A C51A C52A C26A 8.1(11) . .
N21A C26A C52A C51A 170.3(6) . .
N21A C26A C52A C53A -7.4(10) . .
C51A C52A C53A C54A 1.2(13) . .
C26A C52A C53A C54A 178.9(8) . .
C52A C53A C54A C55A -1.5(14) . .
C53A C54A C55A C56A 0.6(14) . .
C54A C55A C56A C51A 0.5(13) . .
C52A C51A C56A C55A -0.7(11) . .
C61A C51A C56A C55A 173.7(7) . .
C52A C51A C61A C62A -103.3(9) . .
C56A C51A C61A C62A 82.5(9) . .
C52A C51A C61A C66A 80.3(9) . .
C56A C51A C61A C66A -94.0(8) . .
C66A C61A C62A C63A 1.2(10) . .
C51A C61A C62A C63A -175.1(6) . .
C66A C61A C62A C46A -179.6(6) . .
C51A C61A C62A C46A 4.0(10) . .
N41A C46A C62A C61A -178.8(6) . .
N41A C46A C62A C63A 0.3(9) . .
C61A C62A C63A C64A 0.2(10) . .
C46A C62A C63A C64A -178.9(6) . .
C62A C63A C64A C65A -0.1(11) . .
C63A C64A C65A C66A -1.5(12) . .
C64A C65A C66A C61A 3.0(12) . .
C62A C61A C66A C65A -2.8(11) . .
C51A C61A C66A C65A 173.8(7) . .
N22D Cu3 N11B C12B -111.5(17) . .
N21C Cu3 N11B C12B 98.4(5) . .
N11D Cu3 N11B C12B -95.9(5) . .
N22B Cu3 N11B C12B -6.7(5) . .
N22D Cu3 N11B C16B 70.4(19) . .
N21C Cu3 N11B C16B -79.7(6) . .
N11D Cu3 N11B C16B 86.0(6) . .
N22B Cu3 N11B C16B 175.1(6) . .
C16B N11B C12B C13B -2.4(10) . .
Cu3 N11B C12B C13B 179.3(5) . .
C16B N11B C12B C23B -177.5(6) . .
Cu3 N11B C12B C23B 4.2(8) . .
N11B C12B C13B C14B 2.9(11) . .
C23B C12B C13B C14B 177.8(7) . .
C12B C13B C14B C15B -2.5(11) . .
C13B C14B C15B C16B 1.6(12) . .
C14B C15B C16B N11B -1.2(12) . .
C12B N11B C16B C15B 1.5(11) . .
Cu3 N11B C16B C15B 179.7(6) . .
C25B N21B N22B C23B -1.4(7) . .
C26B N21B N22B C23B -165.8(5) . .
C25B N21B N22B Cu3 -173.0(5) . .
C26B N21B N22B Cu3 22.7(10) . .
N22D Cu3 N22B C23B -180.0(4) . .
N21C Cu3 N22B C23B -79.0(5) . .
N11B Cu3 N22B C23B 8.2(4) . .
N11D Cu3 N22B C23B 100.1(4) . .
N22D Cu3 N22B N21B -8.5(7) . .
N21C Cu3 N22B N21B 92.5(7) . .
N11B Cu3 N22B N21B 179.6(7) . .
N11D Cu3 N22B N21B -88.5(7) . .
N21B N22B C23B C24B -1.3(7) . .
Cu3 N22B C23B C24B 173.6(4) . .
N21B N22B C23B C12B 176.4(5) . .
Cu3 N22B C23B C12B -8.7(7) . .
N11B C12B C23B N22B 4.1(9) . .
C13B C12B C23B N22B -171.0(6) . .
N11B C12B C23B C24B -178.9(7) . .
C13B C12B C23B C24B 6.1(11) . .
N22B C23B C24B C25B 3.4(8) . .
C12B C23B C24B C25B -173.9(7) . .
N22B N21B C25B C24B 3.5(7) . .
C26B N21B C25B C24B 166.6(6) . .
C23B C24B C25B N21B -4.0(7) . .
N22B N21B C26B C52B 82.5(7) . .
C25B N21B C26B C52B -79.4(8) . .
C36B N31B C32B C33B 1.1(13) . .
Cu4 N31B C32B C33B 174.2(7) 2_655 .
C36B N31B C32B C43B -172.8(8) . .
Cu4 N31B C32B C43B 0.3(10) 2_655 .
N31B C32B C33B C34B -1.5(14) . .
C43B C32B C33B C34B 172.1(9) . .
C32B C33B C34B C35B 1.0(15) . .
C33B C34B C35B C36B -0.2(16) . .
C32B N31B C36B C35B -0.3(15) . .
Cu4 N31B C36B C35B -173.2(8) 2_655 .
C34B C35B C36B N31B -0.1(17) . .
C45B N41B N42B C43B 0.0(8) . .
C46B N41B N42B C43B -167.5(6) . .
C45B N41B N42B Cu4 -172.2(6) . 2_655
C46B N41B N42B Cu4 20.3(11) . 2_655
N41B N42B C43B C44B -0.1(8) . .
Cu4 N42B C43B C44B 175.4(5) 2_655 .
N41B N42B C43B C32B 174.8(6) . .
Cu4 N42B C43B C32B -9.7(8) 2_655 .
N31B C32B C43B N42B 7.3(11) . .
C33B C32B C43B N42B -166.4(8) . .
N31B C32B C43B C44B -178.7(8) . .
C33B C32B C43B C44B 7.5(14) . .
N42B C43B C44B C45B 0.2(9) . .
C32B C43B C44B C45B -174.2(8) . .
N42B N41B C45B C44B 0.1(8) . .
C46B N41B C45B C44B 166.2(7) . .
C43B C44B C45B N41B -0.2(9) . .
C45B N41B C46B C62B -79.7(9) . .
N42B N41B C46B C62B 85.3(7) . .
C56B C51B C52B C53B -0.5(10) . .
C61B C51B C52B C53B -174.5(6) . .
C56B C51B C52B C26B 178.6(6) . .
C61B C51B C52B C26B 4.5(10) . .
N21B C26B C52B C51B -179.5(6) . .
N21B C26B C52B C53B -0.5(9) . .
C51B C52B C53B C54B -0.2(10) . .
C26B C52B C53B C54B -179.3(6) . .
C52B C53B C54B C55B 1.3(11) . .
C53B C54B C55B C56B -1.5(11) . .
C52B C51B C56B C55B 0.2(11) . .
C61B C51B C56B C55B 174.5(7) . .
C54B C55B C56B C51B 0.8(12) . .
C56B C51B C61B C66B -94.0(8) . .
C52B C51B C61B C66B 80.2(9) . .
C56B C51B C61B C62B 85.3(9) . .
C52B C51B C61B C62B -100.5(8) . .
C66B C61B C62B C63B 0.4(10) . .
C51B C61B C62B C63B -178.9(6) . .
C66B C61B C62B C46B 178.2(6) . .
C51B C61B C62B C46B -1.1(10) . .
N41B C46B C62B C63B -14.7(9) . .
N41B C46B C62B C61B 167.4(6) . .
C61B C62B C63B C64B -0.8(10) . .
C46B C62B C63B C64B -178.7(6) . .
C62B C63B C64B C65B 0.1(10) . .
C63B C64B C65B C66B 1.0(10) . .
C64B C65B C66B C61B -1.4(11) . .
C62B C61B C66B C65B 0.7(10) . .
C51B C61B C66B C65B -180.0(6) . .
N22C Cu1 N11C C12C -0.1(5) . .
N21D Cu1 N11C C12C -83.2(8) . .
N11A Cu1 N11C C12C 179.5(5) . .
N22A Cu1 N11C C12C 102.0(5) . .
N22C Cu1 N11C C16C -176.5(7) . .
N21D Cu1 N11C C16C 100.4(9) . .
N11A Cu1 N11C C16C 3.1(7) . .
N22A Cu1 N11C C16C -74.4(7) . .
C16C N11C C12C C13C -0.8(11) . .
Cu1 N11C C12C C13C -177.5(6) . .
C16C N11C C12C C23C 178.5(7) . .
Cu1 N11C C12C C23C 1.7(8) . .
N11C C12C C13C C14C 1.8(11) . .
C23C C12C C13C C14C -177.4(7) . .
C12C C13C C14C C15C -3.0(12) . .
C13C C14C C15C C16C 3.3(13) . .
C12C N11C C16C C15C 1.0(12) . .
Cu1 N11C C16C C15C 177.2(6) . .
C14C C15C C16C N11C -2.3(13) . .
N22D Cu3 N21C C25C -163.2(6) . .
N11B Cu3 N21C C25C 12.7(6) . .
N11D Cu3 N21C C25C -86.4(12) . .
N22B Cu3 N21C C25C 89.7(6) . .
N22D Cu3 N21C N22C 21.3(5) . .
N11B Cu3 N21C N22C -162.8(5) . .
N11D Cu3 N21C N22C 98.1(10) . .
N22B Cu3 N21C N22C -85.8(5) . .
C25C N21C N22C C23C -0.7(7) . .
Cu3 N21C N22C C23C 175.7(4) . .
C25C N21C N22C Cu1 176.7(5) . .
Cu3 N21C N22C Cu1 -6.9(9) . .
N21D Cu1 N22C C23C 157.1(5) . .
N11A Cu1 N22C C23C -4(2) . .
N11C Cu1 N22C C23C -1.7(5) . .
N22A Cu1 N22C C23C -94.4(5) . .
N21D Cu1 N22C N21C -20.2(7) . .
N11A Cu1 N22C N21C 178(37) . .
N11C Cu1 N22C N21C -179.0(7) . .
N22A Cu1 N22C N21C 88.3(6) . .
N21C N22C C23C C24C 1.5(8) . .
Cu1 N22C C23C C24C -176.5(5) . .
N21C N22C C23C C12C -178.8(6) . .
Cu1 N22C C23C C12C 3.1(8) . .
N11C C12C C23C N22C -3.2(9) . .
C13C C12C C23C N22C 176.0(7) . .
N11C C12C C23C C24C 176.3(7) . .
C13C C12C C23C C24C -4.4(13) . .
N22C C23C C24C C25C -1.7(8) . .
C12C C23C C24C C25C 178.7(8) . .
C23C C24C C25C N21C 1.3(8) . .
N22C N21C C25C C24C -0.5(8) . .
Cu3 N21C C25C C24C -176.5(5) . .
N22D Cu3 N11D C16D -171.7(6) . .
N21C Cu3 N11D C16D 109.5(10) . .
N11B Cu3 N11D C16D 10.5(6) . .
N22B Cu3 N11D C16D -66.7(6) . .
N22D Cu3 N11D C12D -0.1(5) . .
N21C Cu3 N11D C12D -78.9(11) . .
N11B Cu3 N11D C12D -177.9(5) . .
N22B Cu3 N11D C12D 104.9(5) . .
C16D N11D C12D C13D 0.6(10) . .
Cu3 N11D C12D C13D -171.7(5) . .
C16D N11D C12D C23D 178.7(6) . .
Cu3 N11D C12D C23D 6.4(7) . .
N11D C12D C13D C14D 0.5(11) . .
C23D C12D C13D C14D -177.4(6) . .
C12D C13D C14D C15D -2.4(11) . .
C13D C14D C15D C16D 3.2(11) . .
C12D N11D C16D C15D 0.2(10) . .
Cu3 N11D C16D C15D 171.5(5) . .
C14D C15D C16D N11D -2.1(11) . .
N22C Cu1 N21D C25D -158.8(6) . .
N11A Cu1 N21D C25D 18.7(6) . .
N11C Cu1 N21D C25D -78.4(10) . .
N22A Cu1 N21D C25D 96.2(6) . .
N22C Cu1 N21D N22D 32.4(5) . .
N11A Cu1 N21D N22D -150.1(5) . .
N11C Cu1 N21D N22D 112.7(7) . .
N22A Cu1 N21D N22D -72.7(5) . .
C25D N21D N22D C23D 0.0(7) . .
Cu1 N21D N22D C23D 171.2(4) . .
C25D N21D N22D Cu3 165.6(5) . .
Cu1 N21D N22D Cu3 -23.2(9) . .
N21C Cu3 N22D C23D 158.7(5) . .
N11B Cu3 N22D C23D 9(2) . .
N11D Cu3 N22D C23D -7.0(5) . .
N22B Cu3 N22D C23D -94.0(5) . .
N21C Cu3 N22D N21D -6.1(7) . .
N11B Cu3 N22D N21D -156.0(15) . .
N11D Cu3 N22D N21D -171.8(7) . .
N22B Cu3 N22D N21D 101.2(6) . .
N21D N22D C23D C24D 0.6(8) . .
Cu3 N22D C23D C24D -168.4(5) . .
N21D N22D C23D C12D -178.3(6) . .
Cu3 N22D C23D C12D 12.7(8) . .
N11D C12D C23D N22D -12.6(9) . .
C13D C12D C23D N22D 165.5(7) . .
N11D C12D C23D C24D 168.8(7) . .
C13D C12D C23D C24D -13.1(12) . .
N22D C23D C24D C25D -0.9(8) . .
C12D C23D C24D C25D 177.8(7) . .
N22D N21D C25D C24D -0.5(8) . .
Cu1 N21D C25D C24D -170.6(5) . .
C23D C24D C25D N21D 0.9(8) . .
N22E Cu2 N11E C16E -172.2(7) . .
N21F Cu2 N11E C16E 109.9(19) . .
N31A Cu2 N11E C16E 9.0(6) . .
N42A Cu2 N11E C16E -67.6(6) . .
N22E Cu2 N11E C12E 7.6(5) . .
N21F Cu2 N11E C12E -70(2) . .
N31A Cu2 N11E C12E -171.2(5) . .
N42A Cu2 N11E C12E 112.2(5) . .
N22F Cu4 N21E N22E 27.1(5) . .
N31B Cu4 N21E N22E -149.0(5) 2_655 .
N11F Cu4 N21E N22E 110.0(10) . .
N42B Cu4 N21E N22E -72.6(5) 2_655 .
N22F Cu4 N21E C25E -158.3(6) . .
N31B Cu4 N21E C25E 25.6(6) 2_655 .
N11F Cu4 N21E C25E -75.5(13) . .
N42B Cu4 N21E C25E 102.0(6) 2_655 .
C16E N11E C12E C13E 0.3(10) . .
Cu2 N11E C12E C13E -179.5(5) . .
C16E N11E C12E C23E 177.2(6) . .
Cu2 N11E C12E C23E -2.7(7) . .
N11E C12E C13E C14E -1.2(11) . .
C23E C12E C13E C14E -177.7(7) . .
C12E C13E C14E C15E 1.5(12) . .
C13E C14E C15E C16E -0.9(12) . .
C12E N11E C16E C15E 0.3(11) . .
Cu2 N11E C16E C15E -179.8(6) . .
C14E C15E C16E N11E 0.0(12) . .
C25E N21E N22E C23E -1.4(8) . .
Cu4 N21E N22E C23E 174.2(4) . .
C25E N21E N22E Cu2 162.3(5) . .
Cu4 N21E N22E Cu2 -22.1(9) . .
N21F Cu2 N22E N21E -2.1(7) . .
N31A Cu2 N22E N21E -164.1(18) . .
N11E Cu2 N22E N21E -174.6(7) . .
N42A Cu2 N22E N21E 98.4(6) . .
N21F Cu2 N22E C23E 161.3(5) . .
N31A Cu2 N22E C23E -1(2) . .
N11E Cu2 N22E C23E -11.2(5) . .
N42A Cu2 N22E C23E -98.3(5) . .
N21E N22E C23E C24E 1.4(8) . .
Cu2 N22E C23E C24E -166.6(5) . .
N21E N22E C23E C12E -178.5(6) . .
Cu2 N22E C23E C12E 13.5(8) . .
N11E C12E C23E N22E -7.1(9) . .
C13E C12E C23E N22E 169.6(7) . .
N11E C12E C23E C24E 173.0(8) . .
C13E C12E C23E C24E -10.3(13) . .
N22E C23E C24E C25E -0.8(8) . .
C12E C23E C24E C25E 179.1(8) . .
N22E N21E C25E C24E 0.9(8) . .
Cu4 N21E C25E C24E -174.2(5) . .
C23E C24E C25E N21E -0.1(8) . .
N22F Cu4 N11F C16F -178.6(7) . .
N21E Cu4 N11F C16F 96.5(11) . .
N31B Cu4 N11F C16F -4.6(7) 2_655 .
N42B Cu4 N11F C16F -81.0(6) 2_655 .
N22F Cu4 N11F C12F -2.5(4) . .
N21E Cu4 N11F C12F -87.4(11) . .
N31B Cu4 N11F C12F 171.5(5) 2_655 .
N42B Cu4 N11F C12F 95.1(5) 2_655 .
C16F N11F C12F C13F 0.3(10) . .
Cu4 N11F C12F C13F -176.3(5) . .
C16F N11F C12F C23F 179.9(6) . .
Cu4 N11F C12F C23F 3.2(7) . .
N11F C12F C13F C14F 0.3(10) . .
C23F C12F C13F C14F -179.2(6) . .
C12F C13F C14F C15F -0.6(11) . .
C13F C14F C15F C16F 0.4(12) . .
C12F N11F C16F C15F -0.6(11) . .
Cu4 N11F C16F C15F 175.3(6) . .
C14F C15F C16F N11F 0.3(12) . .
N22E Cu2 N21F C25F -173.9(6) . .
N31A Cu2 N21F C25F 4.1(6) . .
N11E Cu2 N21F C25F -97.0(19) . .
N42A Cu2 N21F C25F 80.5(6) . .
N22E Cu2 N21F N22F 17.2(5) . .
N31A Cu2 N21F N22F -164.9(5) . .
N11E Cu2 N21F N22F 94.1(19) . .
N42A Cu2 N21F N22F -88.4(5) . .
C25F N21F N22F C23F 0.2(7) . .
Cu2 N21F N22F C23F 171.2(4) . .
C25F N21F N22F Cu4 -179.0(5) . .
Cu2 N21F N22F Cu4 -7.9(8) . .
N21E Cu4 N22F C23F 166.8(5) . .
N31B Cu4 N22F C23F -36.9(18) 2_655 .
N11F Cu4 N22F C23F 1.4(5) . .
N42B Cu4 N22F C23F -86.2(5) 2_655 .
N21E Cu4 N22F N21F -14.1(6) . .
N31B Cu4 N22F N21F 142.1(14) 2_655 .
N11F Cu4 N22F N21F -179.5(6) . .
N42B Cu4 N22F N21F 92.8(6) 2_655 .
N21F N22F C23F C24F 0.0(7) . .
Cu4 N22F C23F C24F 179.4(4) . .
N21F N22F C23F C12F -179.4(5) . .
Cu4 N22F C23F C12F 0.0(7) . .
N11F C12F C23F N22F -2.2(8) . .
C13F C12F C23F N22F 177.3(6) . .
N11F C12F C23F C24F 178.6(7) . .
C13F C12F C23F C24F -1.9(12) . .
N22F C23F C24F C25F -0.2(7) . .
C12F C23F C24F C25F 179.0(7) . .
N22F N21F C25F C24F -0.3(7) . .
Cu2 N21F C25F C24F -170.7(4) . .
C23F C24F C25F N21F 0.3(8) . .
O84X Cl8X O83X O85X 19.45(6) 2 2
O83X Cl8X O83X O85X 74.9(3) 2 2
O84X Cl8X O83X O85X 156.45(17) . 2
O82X Cl8X O83X O85X -105.1(3) . 2
O85X Cl8X O83X O85X 144.07(10) . 2
O84X Cl8X O85X O83X -19.45(6) 2 2
O85X Cl8X O85X O83X -75.0(3) 2 2
O84X Cl8X O85X O83X -156.45(17) . 2
O82X Cl8X O85X O83X 105.1(3) . 2
O83X Cl8X O85X O83X -144.07(10) . 2
O93X Cl9X O93X O95X 85.08(15) 2_655 2_655
O94X Cl9X O93X O95X 17.74(6) 2_655 2_655
O95X Cl9X O93X O95X 125.0(7) . 2_655
O92X Cl9X O93X O95X -94.90(14) . 2_655
O94X Cl9X O93X O95X 161.29(7) . 2_655
O95X Cl9X O95X O93X -85.09(15) 2_655 2_655
O94X Cl9X O95X O93X -17.74(6) 2_655 2_655
O93X Cl9X O95X O93X -125.0(7) . 2_655
O92X Cl9X O95X O93X 94.90(16) . 2_655
O94X Cl9X O95X O93X -161.29(8) . 2_655
O92Y Cl9Y O93Y O95Y 105.9(3) . 2_655
O94Y Cl9Y O93Y O95Y -155.90(18) . 2_655
O95Y Cl9Y O93Y O95Y -144.30(7) . 2_655
O94Y Cl9Y O93Y O95Y -19.61(6) 2_655 2_655
O93Y Cl9Y O93Y O95Y -74.1(3) 2_655 2_655
O92Y Cl9Y O95Y O93Y -105.9(3) . 2_655
O93Y Cl9Y O95Y O93Y 144.30(7) . 2_655
O95Y Cl9Y O95Y O93Y 74.1(3) 2_655 2_655
O94Y Cl9Y O95Y O93Y 155.90(18) . 2_655
O94Y Cl9Y O95Y O93Y 19.61(6) 2_655 2_655
C15S N12S C13S O11S -1.4(15) . .
C14S N12S C13S O11S -178.8(10) . .
C35S N32S C33S O31S 11(2) . .
C34S N32S C33S O31S -175.9(12) . .
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 0.000 0.747 0.250 414 140 ' '
2 0.000 0.253 0.750 414 139 ' '
3 0.124 1.004 0.546 238 95 ' '
4 0.124 -0.004 1.046 238 95 ' '
5 0.500 0.265 0.250 204 68 ' '
6 0.500 0.735 0.750 204 69 ' '
7 0.876 0.996 0.454 238 91 ' '
8 0.876 0.004 0.954 238 91 ' '
