#------------------------------------------------------------------------------
#$Date: 2015-06-16 10:52:44 +0300 (Tue, 16 Jun 2015) $
#$Revision: 139258 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117304.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_7117304
loop_
_publ_author_name
'Gellert Mezei'
_publ_section_title
;
 Incarceration of one or two phosphate or arsenate species within
 nanojars, capped nanojars and nanohelicages: helical chirality from two
 closely-spaced, head-to-head PO4³⁻ or AsO4³⁻ ions
;
_journal_name_full               Chem.Commun.
_journal_page_first              10341
_journal_paper_doi               10.1039/C5cc03005F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C145 H227 As Cu31 N64 O35'
_chemical_formula_weight         5471.55
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.6400(10)
_cell_angle_beta                 95.2200(10)
_cell_angle_gamma                110.6630(10)
_cell_formula_units_Z            2
_cell_length_a                   20.4878(3)
_cell_length_b                   22.9195(4)
_cell_length_c                   25.7171(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.30
_cell_volume                     10777.1(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1691
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_laue_measured_fraction_full 0.982
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            354727
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.095
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       plate
_exptl_crystal_F_000             5514
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene, hexanes'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2348
_refine_ls_number_reflns         38290
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0453P)²+270.2126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2196
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                21386
_reflns_number_total             38290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03005f2.cif
_cod_data_source_block           2
_cod_database_code               7117304
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.856
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.75176(7) 0.67787(6) 0.77875(6) 0.0354(3) Uani 1 1 d . . . . .
Cu1 Cu 0.64580(8) 0.82886(8) -0.29358(7) 0.0397(4) Uani 1 1 d . . . . .
Cu2 Cu 0.51558(8) 0.71340(7) -0.26491(7) 0.0355(4) Uani 1 1 d . . . . .
Cu3 Cu 0.48551(8) 0.55409(8) -0.30857(7) 0.0370(4) Uani 1 1 d . . . . .
Cu4 Cu 0.57059(8) 0.45178(7) -0.33060(6) 0.0341(4) Uani 1 1 d . . . . .
Cu5 Cu 0.72467(7) 0.44271(7) -0.34725(6) 0.0326(4) Uani 1 1 d . . . . .
Cu6 Cu 0.85742(8) 0.55903(8) -0.37884(6) 0.0346(4) Uani 1 1 d . . . . .
Cu7 Cu 0.84413(8) 0.69256(8) -0.39693(7) 0.0412(4) Uani 1 1 d . . . . .
Cu8 Cu 0.76197(9) 0.79760(8) -0.36999(7) 0.0422(4) Uani 1 1 d . . . . .
Cu9 Cu 0.87395(10) 0.96340(9) -0.31930(9) 0.0540(5) Uani 1 1 d . . . . .
Cu10 Cu 0.76750(9) 0.99384(8) -0.23813(8) 0.0500(5) Uani 1 1 d . . . . .
Cu11 Cu 0.65671(9) 0.94234(8) -0.15824(8) 0.0516(5) Uani 1 1 d . . . . .
Cu12 Cu 0.53361(9) 0.83306(8) -0.12964(7) 0.0442(4) Uani 1 1 d . . . . .
Cu13 Cu 0.41591(8) 0.68248(8) -0.15940(7) 0.0402(4) Uani 1 1 d . . . . .
Cu14 Cu 0.37719(8) 0.52658(8) -0.21177(7) 0.0382(4) Uani 1 1 d . . . . .
Cu15 Cu 0.43088(8) 0.41027(8) -0.25398(8) 0.0479(5) Uani 1 1 d . . . . .
Cu16 Cu 0.56417(8) 0.36798(8) -0.21511(8) 0.0448(4) Uani 1 1 d . . . . .
Cu17 Cu 0.70652(8) 0.35222(7) -0.23995(7) 0.0366(4) Uani 1 1 d . . . . .
Cu18 Cu 0.85590(8) 0.39521(8) -0.28334(7) 0.0403(4) Uani 1 1 d . . . . .
Cu19 Cu 0.98157(8) 0.50512(8) -0.31748(7) 0.0365(4) Uani 1 1 d . . . . .
Cu20 Cu 1.05254(8) 0.65253(8) -0.32618(7) 0.0417(4) Uani 1 1 d . . . . .
Cu21 Cu 1.04926(9) 0.78997(9) -0.32958(8) 0.0517(5) Uani 1 1 d . . . . .
Cu22 Cu 0.95742(10) 0.87381(9) -0.36771(9) 0.0578(5) Uani 1 1 d . . . . .
Cu23 Cu 0.98532(9) 0.85069(8) -0.21016(8) 0.0515(5) Uani 1 1 d . . . . .
Cu24 Cu 0.88557(9) 0.92847(8) -0.18758(8) 0.0452(4) Uani 1 1 d . . . . .
Cu25 Cu 0.77778(11) 0.89352(8) -0.09897(8) 0.0589(5) Uani 1 1 d . . . . .
Cu26 Cu 0.65092(10) 0.78168(8) -0.07318(7) 0.0512(5) Uani 1 1 d . . . . .
Cu27 Cu 0.54269(8) 0.62450(8) -0.11405(7) 0.0366(4) Uani 1 1 d . . . . .
Cu28 Cu 0.61677(8) 0.52544(7) -0.12237(6) 0.0333(4) Uani 1 1 d . . . . .
Cu29 Cu 0.76550(8) 0.50573(8) -0.14455(7) 0.0385(4) Uani 1 1 d . . . . .
Cu30 Cu 0.91511(8) 0.56134(8) -0.19503(7) 0.0372(4) Uani 1 1 d . . . . .
Cu31 Cu 0.99994(8) 0.71308(8) -0.20140(8) 0.0461(4) Uani 1 1 d . . . . .
O1 O 0.6161(4) 0.7673(4) -0.2509(3) 0.037(2) Uani 1 1 d . . . . .
O2 O 0.5332(4) 0.6390(4) -0.2569(4) 0.035(2) Uani 1 1 d D . . . .
H2O H 0.568(4) 0.638(6) -0.240(5) 0.042 Uiso 1 1 d D U . . .
O3 O 0.5698(4) 0.5361(4) -0.3035(4) 0.038(2) Uani 1 1 d D . . . .
H3O H 0.605(4) 0.559(5) -0.279(4) 0.045 Uiso 1 1 d D U . . .
O4 O 0.6701(4) 0.4808(4) -0.3013(3) 0.0311(19) Uani 1 1 d D . . . .
H4O H 0.693(6) 0.5201(15) -0.293(5) 0.037 Uiso 1 1 d D U . . .
O5 O 0.8021(4) 0.5247(4) -0.3288(3) 0.033(2) Uani 1 1 d D . . . .
H5O H 0.822(6) 0.545(6) -0.298(2) 0.040 Uiso 1 1 d D U . . .
O6 O 0.8566(4) 0.6457(4) -0.3473(4) 0.036(2) Uani 1 1 d D . . . .
H6O H 0.829(5) 0.639(6) -0.326(4) 0.043 Uiso 1 1 d D U . . .
O7 O 0.7954(5) 0.7343(5) -0.3536(4) 0.044(2) Uani 1 1 d D . . . .
H7O H 0.789(7) 0.732(7) -0.323(2) 0.052 Uiso 1 1 d D U . . .
O8 O 0.7315(5) 0.8137(5) -0.3012(4) 0.045(2) Uani 1 1 d D . . . .
H8O H 0.748(7) 0.799(7) -0.279(4) 0.055 Uiso 1 1 d D U . . .
O9 O 0.8231(4) 0.9434(4) -0.2620(4) 0.043(2) Uani 1 1 d . . . . .
O10 O 0.7090(5) 0.9225(4) -0.2133(4) 0.046(2) Uani 1 1 d . . . . .
O11 O 0.6265(5) 0.8568(4) -0.1479(4) 0.049(3) Uani 1 1 d D . . . .
H11O H 0.633(8) 0.832(6) -0.173(4) 0.059 Uiso 1 1 d D U . . .
O12 O 0.5049(4) 0.7425(4) -0.1685(4) 0.040(2) Uani 1 1 d . . . . .
O13 O 0.4484(4) 0.6133(4) -0.1805(4) 0.036(2) Uani 1 1 d D . . . .
H13O H 0.467(6) 0.624(6) -0.206(4) 0.043 Uiso 1 1 d D U . . .
O14 O 0.4495(4) 0.5000(4) -0.2383(4) 0.034(2) Uani 1 1 d D . . . .
H14O H 0.489(3) 0.524(5) -0.220(4) 0.041 Uiso 1 1 d D U . . .
O15 O 0.5298(4) 0.4253(4) -0.2407(4) 0.039(2) Uani 1 1 d D . . . .
H15O H 0.544(7) 0.4644(17) -0.237(5) 0.047 Uiso 1 1 d D U . . .
O16 O 0.6607(4) 0.4126(4) -0.2207(4) 0.034(2) Uani 1 1 d D . . . .
H16O H 0.665(7) 0.430(6) -0.245(4) 0.041 Uiso 1 1 d D U . . .
O17 O 0.7709(5) 0.4105(4) -0.2719(4) 0.038(2) Uani 1 1 d D . . . .
H17O H 0.781(7) 0.442(4) -0.245(3) 0.045 Uiso 1 1 d D U . . .
O18 O 0.9009(4) 0.4839(4) -0.2825(3) 0.035(2) Uani 1 1 d . . . . .
O19 O 0.9697(4) 0.5841(4) -0.3203(3) 0.036(2) Uani 1 1 d . . . . .
O20 O 1.0081(4) 0.7143(4) -0.3065(4) 0.043(2) Uani 1 1 d . . . . .
O21 O 0.9653(5) 0.8085(5) -0.3355(4) 0.053(3) Uani 1 1 d . . . . .
O22 O 0.8820(5) 0.8806(4) -0.3316(4) 0.047(2) Uani 1 1 d . . . . .
O23 O 0.8944(5) 0.8519(4) -0.2341(4) 0.043(2) Uani 1 1 d D . . . .
H23O H 0.862(5) 0.819(4) -0.233(6) 0.052 Uiso 1 1 d D U . . .
O24 O 0.8003(5) 0.8741(4) -0.1697(4) 0.044(2) Uani 1 1 d D . . . .
H24O H 0.786(7) 0.8344(12) -0.178(6) 0.053 Uiso 1 1 d D U . . .
O25 O 0.7354(4) 0.8031(4) -0.1028(4) 0.042(2) Uani 1 1 d . . . . .
O26 O 0.6066(4) 0.7020(4) -0.1286(3) 0.034(2) Uani 1 1 d D . . . .
H26O H 0.638(5) 0.702(6) -0.146(4) 0.041 Uiso 1 1 d D U . . .
O27 O 0.5788(4) 0.5695(4) -0.1643(4) 0.034(2) Uani 1 1 d D . . . .
H27O H 0.609(5) 0.594(5) -0.177(5) 0.041 Uiso 1 1 d D U . . .
O28 O 0.7054(5) 0.5535(5) -0.1459(4) 0.049(2) Uani 1 1 d D . . . .
H28O H 0.709(8) 0.569(7) -0.171(4) 0.058 Uiso 1 1 d D U . . .
O29 O 0.8132(4) 0.5372(4) -0.1990(4) 0.038(2) Uani 1 1 d . . . . .
O30 O 0.9204(4) 0.6321(4) -0.2257(3) 0.034(2) Uani 1 1 d . . . . .
O31 O 0.9416(5) 0.7628(5) -0.2080(5) 0.063(3) Uani 1 1 d . . . . .
O33 O 0.7756(5) 0.6217(4) 0.7440(4) 0.043(2) Uani 1 1 d . . . . .
O32A O 0.7651(12) 0.7406(11) 0.7500(10) 0.045(7) Uiso 0.5 1 d . . P A 1
O34A O 0.6753(9) 0.6490(8) 0.7948(7) 0.022(4) Uiso 0.5 1 d . . P A 1
O35A O 0.8166(11) 0.7169(10) 0.8397(8) 0.047(5) Uiso 0.5 1 d . . P A 1
O32B O 0.7825(11) 0.7454(10) 0.7673(9) 0.037(6) Uiso 0.5 1 d . . P A 2
O34B O 0.6623(10) 0.6526(9) 0.7775(8) 0.036(5) Uiso 0.5 1 d . . P A 2
O35B O 0.7852(11) 0.6908(10) 0.8492(8) 0.056(5) Uiso 0.5 1 d . . P A 2
N1 N 0.5546(6) 0.8398(5) -0.2854(5) 0.046(3) Uani 1 1 d . . . . .
N2 N 0.5018(6) 0.7912(5) -0.2721(4) 0.041(3) Uani 1 1 d . . . . .
N3 N 0.4166(5) 0.6489(5) -0.2983(4) 0.039(3) Uani 1 1 d . . . . .
N4 N 0.4046(6) 0.5838(5) -0.3151(5) 0.044(3) Uani 1 1 d . . . . .
N5 N 0.4441(6) 0.4721(5) -0.3679(5) 0.044(3) Uani 1 1 d . . . . .
N6 N 0.4727(6) 0.4261(5) -0.3702(5) 0.042(3) Uani 1 1 d . . . . .
N7 N 0.5758(5) 0.3660(5) -0.3562(4) 0.040(3) Uani 1 1 d . . . . .
N8 N 0.6388(5) 0.3604(5) -0.3657(4) 0.039(3) Uani 1 1 d . . . . .
N9 N 0.7790(5) 0.4169(5) -0.4030(5) 0.040(3) Uani 1 1 d . . . . .
N10 N 0.8349(6) 0.4648(6) -0.4141(5) 0.046(3) Uani 1 1 d . . . . .
N11 N 0.9100(5) 0.6007(6) -0.4299(4) 0.041(3) Uani 1 1 d . . . . .
N12 N 0.9068(6) 0.6565(6) -0.4357(5) 0.046(3) Uani 1 1 d . . . . .
N13 N 0.8176(6) 0.7295(6) -0.4534(5) 0.046(3) Uani 1 1 d . . . . .
N14 N 0.7799(6) 0.7690(5) -0.4441(5) 0.046(3) Uani 1 1 d . . . . .
N15 N 0.7191(6) 0.8606(6) -0.3820(5) 0.053(3) Uani 1 1 d D . . . .
N16 N 0.6710(6) 0.8745(6) -0.3496(5) 0.047(3) Uani 1 1 d D . . . .
N17 N 0.8758(7) 1.0509(6) -0.2961(6) 0.070(4) Uani 1 1 d . . . . .
N18 N 0.8346(6) 1.0656(6) -0.2600(6) 0.059(4) Uani 1 1 d . . . . .
N19 N 0.7039(7) 1.0377(5) -0.2178(6) 0.057(3) Uani 1 1 d . . . . .
N20 N 0.6642(7) 1.0204(6) -0.1800(6) 0.062(4) Uani 1 1 d . . . . .
N21 N 0.6205(7) 0.9679(6) -0.0929(6) 0.058(3) Uani 1 1 d . . . . .
N22 N 0.5681(7) 0.9205(6) -0.0804(5) 0.053(3) Uani 1 1 d . . . . .
N23 N 0.4333(6) 0.8158(6) -0.1269(5) 0.044(3) Uani 1 1 d . . . . .
N24 N 0.3838(6) 0.7536(5) -0.1454(5) 0.046(3) Uani 1 1 d . . . . .
N25 N 0.3309(6) 0.6183(6) -0.1464(5) 0.048(3) Uani 1 1 d . . . . .
N26 N 0.3104(5) 0.5554(6) -0.1724(5) 0.047(3) Uani 1 1 d . . . . .
N27 N 0.3072(5) 0.4410(6) -0.2559(5) 0.044(3) Uani 1 1 d . . . . .
N28 N 0.3327(6) 0.3972(6) -0.2816(5) 0.053(3) Uani 1 1 d . . . . .
N29A N 0.4089(14) 0.3206(12) -0.2642(12) 0.051(7) Uiso 0.5 1 d . . P B 3
N30A N 0.4613(12) 0.3022(11) -0.2455(10) 0.037(6) Uiso 0.5 1 d . . P B 3
C43A C 0.440(2) 0.240(2) -0.2508(18) 0.086(12) Uiso 0.5 1 d . . P B 3
C44A C 0.365(3) 0.213(3) -0.270(2) 0.123(17) Uiso 0.5 1 d . . P B 3
C45A C 0.352(3) 0.264(3) -0.287(2) 0.114(16) Uiso 0.5 1 d . . P B 3
N29B N 0.4124(12) 0.3258(10) -0.2353(10) 0.036(5) Uiso 0.5 1 d . . P B 4
N30B N 0.4698(10) 0.3097(9) -0.2179(9) 0.026(5) Uiso 0.5 1 d . . P B 4
C43B C 0.4375(16) 0.2493(15) -0.2083(13) 0.054(8) Uiso 0.5 1 d . . P B 4
C44B C 0.362(2) 0.2306(19) -0.2145(17) 0.084(11) Uiso 0.5 1 d . . P B 4
C45B C 0.3508(18) 0.2769(17) -0.2383(15) 0.065(9) Uiso 0.5 1 d . . P B 4
N31 N 0.6005(6) 0.3188(6) -0.1755(5) 0.055(4) Uani 1 1 d . . . . .
N32 N 0.6551(6) 0.3043(5) -0.1930(5) 0.043(3) Uani 1 1 d . . . . .
N33 N 0.7403(6) 0.2849(5) -0.2722(5) 0.041(3) Uani 1 1 d . . . . .
N34 N 0.8016(6) 0.3031(5) -0.2923(5) 0.046(3) Uani 1 1 d . . . . .
N35 N 0.9474(6) 0.3876(6) -0.2852(5) 0.049(3) Uani 1 1 d . . . . .
N36 N 0.9974(5) 0.4307(5) -0.3030(5) 0.042(3) Uani 1 1 d . . . . .
N37 N 1.0541(5) 0.5248(6) -0.3617(4) 0.041(3) Uani 1 1 d . . . . .
N38 N 1.0886(5) 0.5879(6) -0.3612(5) 0.046(3) Uani 1 1 d . . . . .
N39 N 1.1418(6) 0.7261(6) -0.3137(5) 0.052(3) Uani 1 1 d . . . . .
N40 N 1.1417(6) 0.7859(6) -0.3075(6) 0.061(4) Uani 1 1 d . . . . .
N41A N 1.0954(12) 0.8599(11) -0.3590(11) 0.036(6) Uiso 0.5 1 d . . P C 5
N42A N 1.0589(14) 0.8954(13) -0.3736(11) 0.048(7) Uiso 0.5 1 d . . P C 5
C61A C 1.0965(14) 0.9343(13) -0.4021(12) 0.039(6) Uiso 0.5 1 d . . P C 5
C62A C 1.1621(18) 0.9319(17) -0.4001(15) 0.060(8) Uiso 0.5 1 d . . P C 5
C63A C 1.1623(17) 0.8864(16) -0.3708(14) 0.054(8) Uiso 0.5 1 d . . P C 5
N41B N 1.0776(14) 0.8437(13) -0.3829(12) 0.050(7) Uiso 0.5 1 d . . P C 6
N42B N 1.0406(13) 0.8736(12) -0.3986(11) 0.043(6) Uiso 0.5 1 d . . P C 6
C61B C 1.071(3) 0.900(3) -0.440(2) 0.133(19) Uiso 0.5 1 d . . P C 6
C62B C 1.140(3) 0.896(2) -0.435(2) 0.102(14) Uiso 0.5 1 d . . P C 6
C63B C 1.1417(17) 0.8567(16) -0.3998(14) 0.054(8) Uiso 0.5 1 d . . P C 6
N43 N 0.9357(7) 0.9279(7) -0.4108(6) 0.066(4) Uani 1 1 d . . . . .
N44 N 0.9113(7) 0.9729(7) -0.3858(6) 0.067(4) Uani 1 1 d . . . . .
N45 N 1.0218(6) 0.9401(6) -0.2147(6) 0.066(4) Uani 1 1 d . . . . .
N46 N 0.9800(6) 0.9766(6) -0.2040(6) 0.057(4) Uani 1 1 d . . . . .
N47 N 0.8767(6) 0.9989(5) -0.1313(5) 0.048(3) Uani 1 1 d . . . . .
N48 N 0.8286(7) 0.9842(6) -0.0982(6) 0.065(4) Uani 1 1 d . . . . .
N49A N 0.7466(8) 0.9134(7) -0.0287(6) 0.034(4) Uiso 0.67 1 d . . P D 7
N50A N 0.6923(8) 0.8656(7) -0.0179(6) 0.031(3) Uiso 0.67 1 d . . P D 7
C73A C 0.6850(10) 0.8859(9) 0.0333(8) 0.040(5) Uiso 0.67 1 d . . P D 7
C74A C 0.7367(11) 0.9486(10) 0.0582(8) 0.043(5) Uiso 0.67 1 d . . P D 7
C75A C 0.7736(11) 0.9635(10) 0.0168(8) 0.044(5) Uiso 0.67 1 d . . P D 7
C99 C 0.8472(14) 0.8618(13) 0.0608(11) 0.122(8) Uiso 1 1 d . . . E 7
C100 C 0.8562(13) 0.8937(12) 0.1263(11) 0.124(9) Uiso 1 1 d D . . E 7
C101 C 0.8010(14) 0.8462(13) 0.1508(11) 0.130(9) Uiso 1 1 d D . . E 7
N49B N 0.787(2) 0.9014(17) -0.0182(15) 0.049(9) Uiso 0.33 1 d . . P D 8
N50B N 0.731(2) 0.854(2) -0.0070(17) 0.064(11) Uiso 0.33 1 d . . P D 8
C73B C 0.737(3) 0.859(3) 0.048(2) 0.081(17) Uiso 0.33 1 d . . P D 8
C74B C 0.802(3) 0.914(3) 0.074(2) 0.082(17) Uiso 0.33 1 d . . P D 8
C75B C 0.831(3) 0.935(3) 0.028(2) 0.075(15) Uiso 0.33 1 d . . P D 8
N51 N 0.5622(7) 0.7510(6) -0.0442(6) 0.067(4) Uani 1 1 d . . . . .
N52 N 0.5237(6) 0.6862(6) -0.0562(5) 0.053(3) Uani 1 1 d . . . . .
N53 N 0.4914(5) 0.5438(5) -0.0963(4) 0.035(2) Uani 1 1 d . . . . .
N54 N 0.5234(6) 0.5004(5) -0.1003(4) 0.041(3) Uani 1 1 d . . . . .
N55 N 0.6577(6) 0.4841(6) -0.0785(4) 0.045(3) Uani 1 1 d . . . . .
N56 N 0.7223(6) 0.4816(6) -0.0839(4) 0.045(3) Uani 1 1 d . . . . .
N57 N 0.8353(6) 0.4643(6) -0.1410(5) 0.051(3) Uani 1 1 d . . . . .
N58 N 0.9021(7) 0.4926(7) -0.1569(5) 0.059(4) Uani 1 1 d . . . . .
N59 N 1.0204(6) 0.5967(6) -0.1893(4) 0.043(3) Uani 1 1 d . . . . .
N60 N 1.0538(5) 0.6583(5) -0.1935(4) 0.040(3) Uani 1 1 d . . . . .
N61 N 1.0778(6) 0.7964(6) -0.1672(6) 0.060(4) Uani 1 1 d . . . . .
N62 N 1.0762(7) 0.8520(6) -0.1767(7) 0.070(4) Uani 1 1 d . . . . .
N63 N 0.8612(13) 0.7622(11) -0.0023(10) 0.138(8) Uiso 1 1 d . . . . .
C1 C 0.4564(7) 0.8184(7) -0.2530(6) 0.046(4) Uani 1 1 d . . . . .
H1 H 0.4157 0.7969 -0.2409 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4790(7) 0.8821(7) -0.2541(7) 0.056(4) Uani 1 1 d . . . . .
H2 H 0.4569 0.9110 -0.2435 0.067 Uiso 1 1 calc R U . . .
C3 C 0.5412(8) 0.8942(7) -0.2741(7) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.5692 0.9336 -0.2791 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3342(8) 0.5516(8) -0.3273(6) 0.052(4) Uani 1 1 d . . . . .
H4 H 0.3117 0.5065 -0.3399 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2990(7) 0.5926(7) -0.3191(6) 0.049(4) Uani 1 1 d . . . . .
H5 H 0.2503 0.5821 -0.3238 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3531(7) 0.6534(7) -0.3021(6) 0.045(4) Uani 1 1 d . . . . .
H6 H 0.3464 0.6924 -0.2944 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4319(8) 0.3721(9) -0.4115(6) 0.060(4) Uani 1 1 d . . . . .
H7 H 0.4394 0.3335 -0.4210 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3768(8) 0.3839(8) -0.4375(7) 0.064(5) Uani 1 1 d . . . . .
H8 H 0.3422 0.3562 -0.4679 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3853(8) 0.4447(8) -0.4085(6) 0.055(4) Uani 1 1 d . . . . .
H9 H 0.3549 0.4652 -0.4154 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6330(7) 0.3016(7) -0.3664(6) 0.049(4) Uani 1 1 d . . . . .
H10 H 0.6690 0.2862 -0.3716 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5669(7) 0.2653(6) -0.3585(6) 0.046(4) Uani 1 1 d . . . . .
H11 H 0.5497 0.2223 -0.3577 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5320(7) 0.3076(7) -0.3522(6) 0.049(4) Uani 1 1 d . . . . .
H12 H 0.4857 0.2976 -0.3461 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8669(8) 0.4330(8) -0.4469(6) 0.054(4) Uani 1 1 d . . . . .
H13 H 0.9062 0.4534 -0.4610 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8342(9) 0.3674(8) -0.4567(7) 0.071(5) Uani 1 1 d . . . . .
H14 H 0.8459 0.3351 -0.4782 0.086 Uiso 1 1 calc R U . . .
C15 C 0.7800(9) 0.3595(7) -0.4278(7) 0.061(5) Uani 1 1 d . . . . .
H15 H 0.7485 0.3196 -0.4259 0.073 Uiso 1 1 calc R U . . .
C16 C 0.9608(8) 0.6861(8) -0.4578(6) 0.052(4) Uani 1 1 d . . . . .
H16 H 0.9702 0.7256 -0.4656 0.063 Uiso 1 1 calc R U . . .
C17 C 1.0013(7) 0.6475(7) -0.4675(6) 0.048(4) Uani 1 1 d . . . . .
H17 H 1.0419 0.6561 -0.4829 0.057 Uiso 1 1 calc R U . . .
C18 C 0.9685(7) 0.5950(7) -0.4497(5) 0.045(4) Uani 1 1 d . . . . .
H18 H 0.9831 0.5608 -0.4507 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7647(8) 0.7809(7) -0.4914(6) 0.054(4) Uani 1 1 d . . . . .
H19 H 0.7381 0.8052 -0.4969 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7941(8) 0.7523(8) -0.5306(6) 0.060(4) Uani 1 1 d . . . . .
H20 H 0.7936 0.7549 -0.5662 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8237(9) 0.7195(8) -0.5057(6) 0.058(4) Uani 1 1 d . . . . .
H21 H 0.8457 0.6932 -0.5229 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6629(10) 0.9246(9) -0.3609(7) 0.076(5) Uani 1 1 d . . . . .
H22 H 0.6335 0.9437 -0.3453 0.091 Uiso 1 1 calc R U . . .
C23 C 0.7024(9) 0.9464(8) -0.3987(7) 0.063(5) Uani 1 1 d . . . . .
H23 H 0.7056 0.9810 -0.4127 0.076 Uiso 1 1 calc R U . . .
C24 C 0.7362(9) 0.9023(8) -0.4102(7) 0.066(5) Uani 1 1 d . . . . .
H24 H 0.7670 0.9029 -0.4347 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8570(9) 1.1305(8) -0.2421(10) 0.087(7) Uani 1 1 d . . . . .
H25 H 0.8394 1.1534 -0.2160 0.105 Uiso 1 1 calc R U . . .
C26 C 0.9096(9) 1.1579(8) -0.2682(10) 0.090(7) Uani 1 1 d . . . . .
H26 H 0.9334 1.2020 -0.2641 0.108 Uiso 1 1 calc R U . . .
C27 C 0.9204(9) 1.1080(8) -0.3012(9) 0.083(6) Uani 1 1 d . . . . .
H27 H 0.9535 1.1124 -0.3240 0.100 Uiso 1 1 calc R U . . .
C28 C 0.6219(8) 1.0544(7) -0.1740(8) 0.065(5) Uani 1 1 d . . . . .
H28 H 0.5909 1.0530 -0.1496 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6323(9) 1.0916(7) -0.2101(9) 0.080(6) Uani 1 1 d . . . . .
H29 H 0.6079 1.1174 -0.2165 0.096 Uiso 1 1 calc R U . . .
C30 C 0.6859(8) 1.0825(7) -0.2344(8) 0.067(5) Uani 1 1 d . . . . .
H30 H 0.7068 1.1041 -0.2587 0.081 Uiso 1 1 calc R U . . .
C31 C 0.5548(9) 0.9486(8) -0.0336(7) 0.061(4) Uani 1 1 d . . . . .
H31 H 0.5203 0.9270 -0.0160 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5971(9) 1.0120(9) -0.0146(7) 0.070(5) Uani 1 1 d . . . . .
H32 H 0.5977 1.0418 0.0172 0.084 Uiso 1 1 calc R U . . .
C33 C 0.6399(9) 1.0233(8) -0.0530(8) 0.074(5) Uani 1 1 d . . . . .
H33 H 0.6758 1.0627 -0.0512 0.089 Uiso 1 1 calc R U . . .
C34 C 0.3197(7) 0.7587(7) -0.1521(6) 0.050(4) Uani 1 1 d . . . . .
H34 H 0.2762 0.7235 -0.1637 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3279(8) 0.8221(8) -0.1397(7) 0.061(4) Uani 1 1 d . . . . .
H35 H 0.2923 0.8384 -0.1410 0.073 Uiso 1 1 calc R U . . .
C36 C 0.3982(9) 0.8562(8) -0.1251(6) 0.059(4) Uani 1 1 d . . . . .
H36 H 0.4199 0.9014 -0.1151 0.071 Uiso 1 1 calc R U . . .
C37 C 0.2526(7) 0.5208(7) -0.1567(7) 0.052(4) Uani 1 1 d . . . . .
H37 H 0.2285 0.4759 -0.1694 0.063 Uiso 1 1 calc R U . . .
C38 C 0.2346(8) 0.5620(8) -0.1189(7) 0.059(4) Uani 1 1 d . . . . .
H38 H 0.1969 0.5509 -0.1007 0.071 Uiso 1 1 calc R U . . .
C39 C 0.2835(8) 0.6231(8) -0.1133(6) 0.054(4) Uani 1 1 d . . . . .
H39 H 0.2844 0.6616 -0.0906 0.065 Uiso 1 1 calc R U . . .
C40 C 0.2813(8) 0.3523(9) -0.3219(8) 0.081(6) Uani 1 1 d . . . . .
H40 H 0.2847 0.3160 -0.3449 0.097 Uiso 1 1 calc R U . . .
C41 C 0.2224(9) 0.3683(10) -0.3241(8) 0.081(6) Uani 1 1 d . . . . .
H41 H 0.1794 0.3461 -0.3487 0.098 Uiso 1 1 calc R U . . .
C42 C 0.2406(8) 0.4233(9) -0.2826(7) 0.059(4) Uani 1 1 d . . . . .
H42 H 0.2112 0.4457 -0.2737 0.071 Uiso 1 1 calc R U . . .
C46 C 0.6695(9) 0.2681(7) -0.1642(7) 0.060(5) Uani 1 1 d . . . . .
H46 H 0.7034 0.2501 -0.1694 0.071 Uiso 1 1 calc R U . . .
C47 C 0.6287(11) 0.2606(9) -0.1265(9) 0.092(7) Uani 1 1 d . . . . .
H47 H 0.6298 0.2384 -0.1007 0.110 Uiso 1 1 calc R U . . .
C48 C 0.5852(12) 0.2926(11) -0.1340(10) 0.111(9) Uani 1 1 d . . . . .
H48 H 0.5506 0.2958 -0.1138 0.133 Uiso 1 1 calc R U . . .
C49 C 0.8056(8) 0.2485(7) -0.3223(7) 0.058(4) Uani 1 1 d . . . . .
H49 H 0.8413 0.2472 -0.3418 0.070 Uiso 1 1 calc R U . . .
C50 C 0.7500(9) 0.1954(7) -0.3203(7) 0.065(5) Uani 1 1 d . . . . .
H50 H 0.7410 0.1518 -0.3364 0.077 Uiso 1 1 calc R U . . .
C51 C 0.7093(8) 0.2211(7) -0.2886(6) 0.052(4) Uani 1 1 d . . . . .
H51 H 0.6667 0.1966 -0.2804 0.062 Uiso 1 1 calc R U . . .
C52 C 1.0591(7) 0.4208(8) -0.2936(6) 0.053(4) Uani 1 1 d . . . . .
H52 H 1.1021 0.4444 -0.3018 0.064 Uiso 1 1 calc R U . . .
C53 C 1.0475(8) 0.3707(8) -0.2704(7) 0.063(5) Uani 1 1 d . . . . .
H53 H 1.0800 0.3535 -0.2603 0.076 Uiso 1 1 calc R U . . .
C54 C 0.9778(8) 0.3516(8) -0.2654(7) 0.065(5) Uani 1 1 d . . . . .
H54 H 0.9545 0.3186 -0.2504 0.078 Uiso 1 1 calc R U . . .
C55 C 1.1296(7) 0.5873(8) -0.3999(6) 0.055(4) Uani 1 1 d . . . . .
H55 H 1.1582 0.6239 -0.4086 0.066 Uiso 1 1 calc R U . . .
C56 C 1.1226(7) 0.5241(8) -0.4245(6) 0.053(4) Uani 1 1 d . . . . .
H56 H 1.1453 0.5101 -0.4517 0.063 Uiso 1 1 calc R U . . .
C57 C 1.0754(7) 0.4875(8) -0.4000(6) 0.049(4) Uani 1 1 d . . . . .
H57 H 1.0594 0.4425 -0.4084 0.059 Uiso 1 1 calc R U . . .
C58 C 1.2063(9) 0.8294(9) -0.2846(8) 0.085(6) Uani 1 1 d . . . . .
H58 H 1.2189 0.8743 -0.2750 0.102 Uiso 1 1 calc R U . . .
C59 C 1.2526(8) 0.7995(9) -0.2768(8) 0.081(6) Uani 1 1 d . . . . .
H59 H 1.3010 0.8192 -0.2621 0.097 Uiso 1 1 calc R U . . .
C60 C 1.2109(8) 0.7338(10) -0.2958(8) 0.071(5) Uani 1 1 d . . . . .
H60 H 1.2266 0.7003 -0.2964 0.085 Uiso 1 1 calc R U . . .
C207 C 0.8986(9) 1.0020(9) -0.4223(9) 0.078(6) Uani 1 1 d . . . . .
H64 H 0.8807 1.0346 -0.4154 0.093 Uiso 1 1 calc R U . . .
C65 C 0.9147(11) 0.9788(10) -0.4704(9) 0.093(7) Uani 1 1 d . . . . .
H65 H 0.9107 0.9915 -0.5020 0.112 Uiso 1 1 calc R U . . .
C66 C 0.9392(11) 0.9308(10) -0.4621(9) 0.092(7) Uani 1 1 d . . . . .
H66 H 0.9550 0.9056 -0.4876 0.110 Uiso 1 1 calc R U . . .
C67 C 1.0034(11) 1.0285(10) -0.2216(10) 0.109(8) Uani 1 1 d . . . . .
H67 H 0.9865 1.0617 -0.2161 0.131 Uiso 1 1 calc R U . . .
C68 C 1.0579(13) 1.0252(11) -0.2499(12) 0.137(11) Uani 1 1 d . . . . .
H68 H 1.0812 1.0525 -0.2698 0.165 Uiso 1 1 calc R U . . .
C69 C 1.0687(10) 0.9713(10) -0.2411(10) 0.103(8) Uani 1 1 d . . . . .
H69 H 1.1047 0.9586 -0.2525 0.124 Uiso 1 1 calc R U . . .
C70 C 0.8262(9) 1.0399(7) -0.0698(8) 0.074(5) Uani 1 1 d . . . . .
H70 H 0.7975 1.0439 -0.0443 0.089 Uiso 1 1 calc R U . . .
C71 C 0.8735(10) 1.0906(8) -0.0844(8) 0.078(5) Uani 1 1 d . . . . .
H71 H 0.8828 1.1347 -0.0708 0.093 Uiso 1 1 calc R U . . .
C72 C 0.9033(8) 1.0627(8) -0.1228(7) 0.063(5) Uani 1 1 d . . . . .
H72 H 0.9373 1.0850 -0.1403 0.076 Uiso 1 1 calc R U . . .
C76 C 0.4691(9) 0.6792(8) -0.0293(7) 0.068(5) Uani 1 1 d . . . . .
H76 H 0.4341 0.6397 -0.0302 0.081 Uiso 1 1 calc R U . . .
C77 C 0.4732(13) 0.7392(9) -0.0004(9) 0.116(9) Uani 1 1 d . . . . .
H77 H 0.4435 0.7482 0.0227 0.139 Uiso 1 1 calc R U . . .
C78 C 0.5292(11) 0.7823(8) -0.0126(8) 0.093(7) Uani 1 1 d . . . . .
H78 H 0.5431 0.8273 -0.0008 0.111 Uiso 1 1 calc R U . . .
C79 C 0.4756(7) 0.4425(7) -0.0997(6) 0.045(3) Uani 1 1 d . . . . .
H79 H 0.4852 0.4054 -0.1009 0.054 Uiso 1 1 calc R U . . .
C80 C 0.4094(8) 0.4466(7) -0.0971(6) 0.052(4) Uani 1 1 d . . . . .
H80 H 0.3666 0.4138 -0.0975 0.063 Uiso 1 1 calc R U . . .
C81 C 0.4227(7) 0.5108(7) -0.0938(6) 0.045(4) Uani 1 1 d . . . . .
H81 H 0.3889 0.5292 -0.0903 0.054 Uiso 1 1 calc R U . . .
C82 C 0.7428(9) 0.4647(10) -0.0424(7) 0.081(6) Uani 1 1 d . . . . .
H82 H 0.7853 0.4590 -0.0363 0.097 Uiso 1 1 calc R U . . .
C83 C 0.6941(9) 0.4562(11) -0.0086(8) 0.088(7) Uani 1 1 d . . . . .
H83 H 0.6965 0.4447 0.0237 0.106 Uiso 1 1 calc R U . . .
C84 C 0.6403(9) 0.4690(9) -0.0344(6) 0.065(5) Uani 1 1 d . . . . .
H84 H 0.5984 0.4670 -0.0223 0.078 Uiso 1 1 calc R U . . .
C85 C 0.9339(11) 0.4525(11) -0.1537(10) 0.104(8) Uani 1 1 d . . . . .
H85 H 0.9783 0.4583 -0.1625 0.124 Uiso 1 1 calc R U . . .
C86 C 0.8946(11) 0.4003(12) -0.1358(10) 0.112(9) Uani 1 1 d . . . . .
H86 H 0.9061 0.3661 -0.1304 0.134 Uiso 1 1 calc R U . . .
C87 C 0.8336(9) 0.4126(8) -0.1282(7) 0.067(5) Uani 1 1 d . . . . .
H87 H 0.7962 0.3867 -0.1154 0.080 Uiso 1 1 calc R U . . .
C88 C 1.1196(7) 0.6660(7) -0.2021(6) 0.046(4) Uani 1 1 d . . . . .
H88 H 1.1529 0.7038 -0.2062 0.056 Uiso 1 1 calc R U . . .
C89 C 1.1302(6) 0.6107(6) -0.2037(6) 0.041(3) Uani 1 1 d . . . . .
H89 H 1.1710 0.6031 -0.2092 0.049 Uiso 1 1 calc R U . . .
C90 C 1.0671(6) 0.5676(7) -0.1956(6) 0.043(3) Uani 1 1 d . . . . .
H90 H 1.0585 0.5252 -0.1947 0.052 Uiso 1 1 calc R U . . .
C91 C 1.1335(9) 0.9011(8) -0.1491(9) 0.085(7) Uani 1 1 d . . . . .
H91 H 1.1440 0.9439 -0.1496 0.102 Uiso 1 1 calc R U . . .
C92 C 1.1768(9) 0.8815(8) -0.1189(9) 0.086(7) Uani 1 1 d . . . . .
H92 H 1.2205 0.9069 -0.0960 0.103 Uiso 1 1 calc R U . . .
C93 C 1.1391(9) 0.8146(8) -0.1312(8) 0.070(5) Uani 1 1 d . . . . .
H93 H 1.1537 0.7866 -0.1169 0.084 Uiso 1 1 calc R U . . .
C94 C 0.8811(14) 0.8107(13) -0.0419(11) 0.123(9) Uiso 1 1 d . . . . .
C95 C 0.9612(13) 0.8597(12) -0.0305(10) 0.114(8) Uiso 1 1 d . . . . .
C96 C 0.9606(12) 0.9028(11) -0.0674(9) 0.094(6) Uiso 1 1 d . . . . .
C97 C 1.0307(18) 0.9514(16) -0.0636(13) 0.166(12) Uiso 1 1 d . . . . .
C98 C 0.8777(15) 0.8060(14) 0.0575(12) 0.138(10) Uiso 1 1 d . . . . .
C102 C 0.7812(15) 0.7199(13) -0.0200(11) 0.126(9) Uiso 1 1 d . . . . .
C103 C 0.7515(17) 0.6665(15) 0.0076(12) 0.148(10) Uiso 1 1 d . . . . .
C104 C 0.6786(15) 0.6514(13) 0.0026(11) 0.128(9) Uiso 1 1 d . . . . .
C105 C 0.6494(15) 0.6956(14) 0.0412(12) 0.138(10) Uiso 1 1 d . . . . .
C106 C 0.9169(14) 0.7290(13) -0.0032(11) 0.127(9) Uiso 1 1 d . . . . .
C107 C 0.9003(18) 0.6806(17) -0.0618(15) 0.184(14) Uiso 1 1 d D . . . .
C108 C 0.9704(15) 0.6669(16) -0.0571(14) 0.168(12) Uiso 1 1 d D . . . .
C109 C 0.950(3) 0.606(2) -0.036(3) 0.38(4) Uiso 1 1 d D . . . .
N64 N 0.5530(12) 0.2912(12) 0.4546(9) 0.055(7) Uiso 0.5 1 d D . P F 9
C110 C 0.606(3) 0.3622(19) 0.483(2) 0.11(3) Uiso 0.5 1 d D . P F 9
C111 C 0.640(3) 0.410(2) 0.4508(16) 0.11(3) Uiso 0.5 1 d D . P F 9
C112 C 0.7087(16) 0.4658(15) 0.4851(15) 0.080(11) Uiso 0.5 1 d D . P F 9
C113 C 0.690(3) 0.513(2) 0.5286(18) 0.115(17) Uiso 0.5 1 d D . P F 9
C114 C 0.4926(14) 0.2891(16) 0.4137(11) 0.056(8) Uiso 0.5 1 d D . P F 9
C115 C 0.443(2) 0.320(2) 0.4397(17) 0.100(14) Uiso 0.5 1 d D . P F 9
C116 C 0.465(3) 0.3890(17) 0.432(4) 0.40(10) Uiso 0.5 1 d D . P F 9
C117 C 0.389(3) 0.371(3) 0.401(2) 0.120(17) Uiso 0.5 1 d D . P F 9
C118 C 0.5193(17) 0.2487(14) 0.4900(13) 0.071(10) Uiso 0.5 1 d D . P F 9
C119 C 0.4710(17) 0.1772(14) 0.4602(13) 0.075(10) Uiso 0.5 1 d D . P F 9
C120 C 0.451(3) 0.143(2) 0.5048(17) 0.087(15) Uiso 0.5 1 d D . P F 9
C121 C 0.397(3) 0.165(3) 0.532(2) 0.16(2) Uiso 0.5 1 d D . P F 9
C122 C 0.589(3) 0.255(2) 0.4166(17) 0.097(9) Uiso 0.5 1 d D . P F 9
C123 C 0.644(3) 0.239(4) 0.449(3) 0.16(3) Uiso 0.5 1 d D . P F 9
C124 C 0.652(4) 0.192(5) 0.398(4) 0.26(5) Uiso 0.5 1 d D . P F 9
C125 C 0.732(3) 0.220(4) 0.422(3) 0.16(3) Uiso 0.5 1 d D . P F 9
N964 N 0.5468(15) 0.3136(13) 0.4519(13) 0.095(13) Uiso 0.5 1 d D . P G 10
C910 C 0.603(3) 0.372(3) 0.4931(17) 0.10(3) Uiso 0.5 1 d D . P G 10
C911 C 0.652(3) 0.414(2) 0.462(3) 0.11(3) Uiso 0.5 1 d D . P G 10
C912 C 0.680(3) 0.474(3) 0.512(2) 0.16(2) Uiso 0.5 1 d D . P G 10
C913 C 0.741(2) 0.5264(16) 0.4975(18) 0.103(14) Uiso 0.5 1 d D . P G 10
C914 C 0.4953(18) 0.3205(19) 0.4112(14) 0.076(11) Uiso 0.5 1 d D . P G 10
C915 C 0.462(2) 0.366(3) 0.4408(17) 0.110(16) Uiso 0.5 1 d D . P G 10
C916 C 0.403(2) 0.3463(19) 0.3914(16) 0.084(13) Uiso 0.5 1 d D . P G 10
C917 C 0.369(2) 0.3971(18) 0.4089(16) 0.081(12) Uiso 0.5 1 d D . P G 10
C918 C 0.5159(19) 0.2845(19) 0.4948(14) 0.090(13) Uiso 0.5 1 d D . P G 10
C919 C 0.445(2) 0.227(2) 0.470(2) 0.123(17) Uiso 0.5 1 d D . P G 10
C920 C 0.431(3) 0.186(3) 0.511(2) 0.15(2) Uiso 0.5 1 d D . P G 10
C921 C 0.481(3) 0.149(3) 0.512(2) 0.110(19) Uiso 0.5 1 d D . P G 10
C922 C 0.585(2) 0.278(2) 0.4186(16) 0.097(9) Uiso 0.5 1 d D . P G 10
C923 C 0.646(2) 0.261(2) 0.4412(17) 0.079(13) Uiso 0.5 1 d D . P G 10
C924 C 0.688(3) 0.236(2) 0.3997(19) 0.108(15) Uiso 0.5 1 d D . P G 10
C925 C 0.698(5) 0.183(4) 0.423(3) 0.18(3) Uiso 0.5 1 d D . P G 10
C200 C 0.7200(14) 0.9871(16) 0.2150(15) 0.100(13) Uiso 0.5 1 d D . P H 11
C201 C 0.6490(10) 0.9587(10) 0.1787(9) 0.091(12) Uiso 0.5 1 d DG . P H 11
C202 C 0.6221(11) 0.9981(8) 0.1580(10) 0.072(10) Uiso 0.5 1 d DG . P H 11
C203 C 0.5564(11) 0.9709(11) 0.1230(9) 0.074(10) Uiso 0.5 1 d G . P H 11
C204 C 0.5176(10) 0.9041(11) 0.1087(9) 0.064(9) Uiso 0.5 1 d G . P H 11
C205 C 0.5444(12) 0.8646(8) 0.1295(11) 0.125(17) Uiso 0.5 1 d G . P H 11
C206 C 0.6101(12) 0.8919(10) 0.1645(10) 0.075(10) Uiso 0.5 1 d DG . P H 11
C300 C 0.097(3) 0.416(2) 0.923(4) 0.32(6) Uiso 0.5 1 d D . P I 12
C301 C 0.1150(17) 0.3619(14) 0.8913(11) 0.126(17) Uiso 0.5 1 d DG . P I 12
C302 C 0.1812(14) 0.3756(12) 0.8766(12) 0.092(12) Uiso 0.5 1 d DG . P I 12
C303 C 0.1913(13) 0.3309(15) 0.8345(13) 0.111(15) Uiso 0.5 1 d G . P I 12
C304 C 0.1351(17) 0.2726(13) 0.8070(11) 0.105(14) Uiso 0.5 1 d G . P I 12
C305 C 0.0688(14) 0.2590(12) 0.8216(13) 0.094(13) Uiso 0.5 1 d G . P I 12
C306 C 0.0588(13) 0.3036(16) 0.8638(14) 0.16(2) Uiso 0.5 1 d DG . P I 12
C400 C 0.174(2) 0.771(2) 0.1202(14) 0.112(15) Uiso 0.5 1 d D . P J 13
C401 C 0.1919(18) 0.7547(15) 0.0653(13) 0.128(18) Uiso 0.5 1 d DG . P J 13
C402 C 0.2434(17) 0.8017(15) 0.0492(15) 0.15(2) Uiso 0.5 1 d DG . P J 13
C403 C 0.254(2) 0.789(2) -0.0043(16) 0.135(19) Uiso 0.5 1 d G . P J 13
C404 C 0.213(3) 0.729(2) -0.0416(13) 0.30(4) Uiso 0.5 1 d G . P J 13
C405 C 0.161(3) 0.6818(19) -0.0255(16) 0.24(3) Uiso 0.5 1 d G . P J 13
C406 C 0.151(2) 0.6948(15) 0.0280(17) 0.23(4) Uiso 0.5 1 d DG . P J 13
C700 C 0.423(4) 0.953(4) 0.404(3) 0.25(4) Uiso 0.5 1 d D . P K 14
C701 C 0.478(3) 0.963(2) 0.370(2) 0.20(3) Uiso 0.5 1 d DG . P K 14
C702 C 0.486(3) 0.9086(19) 0.337(2) 0.27(4) Uiso 0.5 1 d DG . P K 14
C703 C 0.543(4) 0.917(3) 0.311(2) 0.27(4) Uiso 0.5 1 d G . P K 14
C704 C 0.594(3) 0.978(4) 0.318(2) 0.30(4) Uiso 0.5 1 d G . P K 14
C705 C 0.587(3) 1.033(3) 0.351(3) 0.24(3) Uiso 0.5 1 d G . P K 14
C706 C 0.529(3) 1.0247(19) 0.377(2) 0.24(4) Uiso 0.5 1 d DG . P K 14
C500 C 0.7680(18) 0.100(2) 0.542(3) 0.16(2) Uiso 0.5 1 d D . P L 15
C501 C 0.8201(19) 0.166(2) 0.5397(19) 0.113(15) Uiso 0.5 1 d D . P L 15
C502 C 0.8959(15) 0.1787(16) 0.5625(18) 0.104(14) Uiso 0.5 1 d D . P L 15
C503 C 0.9422(16) 0.2506(15) 0.5705(15) 0.082(11) Uiso 0.5 1 d D . P L 15
C504 C 1.0193(14) 0.2617(15) 0.5892(16) 0.086(12) Uiso 0.5 1 d D . P L 15
C505 C 1.024(2) 0.202(2) 0.603(2) 0.135(19) Uiso 0.5 1 d D . P L 15
C600 C 1.302(4) 0.080(5) 0.570(4) 0.29(5) Uiso 0.5 1 d D . P M 16
C601 C 1.297(3) 0.132(4) 0.618(4) 0.33(6) Uiso 0.5 1 d D . P M 16
C602 C 1.217(3) 0.119(4) 0.618(3) 0.19(3) Uiso 0.5 1 d D . P M 16
C603 C 1.171(2) 0.128(2) 0.6609(16) 0.122(17) Uiso 0.5 1 d D . P M 16
C604 C 1.102(2) 0.125(2) 0.632(2) 0.124(17) Uiso 0.5 1 d D . P M 16
C605 C 1.084(4) 0.184(3) 0.628(3) 0.18(3) Uiso 0.5 1 d D . P M 16
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
O32B As1 O33 115.5(8) . .
O34A As1 O33 113.4(7) . .
O32B As1 O34B 111.6(10) . .
O33 As1 O34B 113.9(7) . .
O34A As1 O32A 115.7(10) . .
O33 As1 O32A 111.9(8) . .
O34A As1 O35A 108.2(9) . .
O33 As1 O35A 105.0(7) . .
O32A As1 O35A 101.3(10) . .
O32B As1 O35B 106.8(11) . .
O33 As1 O35B 106.2(7) . .
O34B As1 O35B 101.3(10) . .
O8 Cu1 O1 92.4(4) . .
O8 Cu1 N16 83.8(4) . .
O1 Cu1 N16 167.9(4) . .
O8 Cu1 N1 177.0(4) . .
O1 Cu1 N1 85.0(4) . .
N16 Cu1 N1 98.5(4) . .
O2 Cu2 O1 92.7(3) . .
O2 Cu2 N2 177.7(4) . .
O1 Cu2 N2 85.0(4) . .
O2 Cu2 N3 84.4(4) . .
O1 Cu2 N3 165.2(4) . .
N2 Cu2 N3 97.9(4) . .
O3 Cu3 O2 92.1(3) . .
O3 Cu3 N5 85.5(4) . .
O2 Cu3 N5 172.7(4) . .
O3 Cu3 N4 172.7(4) . .
O2 Cu3 N4 83.1(4) . .
N5 Cu3 N4 98.6(5) . .
O3 Cu4 O4 93.0(3) . .
O3 Cu4 N7 177.3(4) . .
O4 Cu4 N7 84.4(4) . .
O3 Cu4 N6 86.4(4) . .
O4 Cu4 N6 171.5(4) . .
N7 Cu4 N6 96.3(5) . .
O5 Cu5 O4 91.0(3) . .
O5 Cu5 N8 175.7(4) . .
O4 Cu5 N8 85.3(4) . .
O5 Cu5 N9 83.5(4) . .
O4 Cu5 N9 167.9(4) . .
N8 Cu5 N9 99.8(4) . .
O5 Cu6 O6 91.2(3) . .
O5 Cu6 N11 174.4(4) . .
O6 Cu6 N11 83.9(4) . .
O5 Cu6 N10 82.4(4) . .
O6 Cu6 N10 167.3(4) . .
N11 Cu6 N10 102.0(5) . .
O5 Cu6 O19 93.2(3) . .
O6 Cu6 O19 93.2(3) . .
N11 Cu6 O19 89.7(4) . .
N10 Cu6 O19 98.0(4) . .
O7 Cu7 O6 93.9(4) . .
O7 Cu7 N13 86.2(4) . .
O6 Cu7 N13 171.2(5) . .
O7 Cu7 N12 172.6(5) . .
O6 Cu7 N12 84.3(4) . .
N13 Cu7 N12 96.7(5) . .
O7 Cu8 O8 92.3(4) . .
O7 Cu8 N14 86.0(4) . .
O8 Cu8 N14 171.3(5) . .
O7 Cu8 N15 173.7(4) . .
O8 Cu8 N15 82.3(4) . .
N14 Cu8 N15 98.9(5) . .
O22 Cu9 O9 87.9(4) . .
O22 Cu9 N17 171.0(6) . .
O9 Cu9 N17 88.7(5) . .
O22 Cu9 N44 89.2(5) . .
O9 Cu9 N44 170.5(5) . .
N17 Cu9 N44 95.4(6) . .
O9 Cu10 O10 88.3(3) . .
O9 Cu10 N19 174.8(5) . .
O10 Cu10 N19 88.4(4) . .
O9 Cu10 N18 88.1(4) . .
O10 Cu10 N18 174.8(5) . .
N19 Cu10 N18 95.5(5) . .
O10 Cu11 O11 93.7(4) . .
O10 Cu11 N21 169.2(5) . .
O11 Cu11 N21 86.6(5) . .
O10 Cu11 N20 88.4(5) . .
O11 Cu11 N20 165.9(5) . .
N21 Cu11 N20 94.0(5) . .
O11 Cu12 O12 93.5(4) . .
O11 Cu12 N22 86.5(4) . .
O12 Cu12 N22 170.7(5) . .
O11 Cu12 N23 165.7(5) . .
O12 Cu12 N23 88.0(4) . .
N22 Cu12 N23 94.3(5) . .
O13 Cu13 O12 89.2(3) . .
O13 Cu13 N24 174.2(4) . .
O12 Cu13 N24 88.1(4) . .
O13 Cu13 N25 87.0(4) . .
O12 Cu13 N25 174.6(4) . .
N24 Cu13 N25 96.0(4) . .
O14 Cu14 O13 88.5(3) . .
O14 Cu14 N27 87.7(4) . .
O13 Cu14 N27 170.0(4) . .
O14 Cu14 N26 170.6(4) . .
O13 Cu14 N26 88.2(4) . .
N27 Cu14 N26 96.8(5) . .
N29A Cu15 O14 175.1(9) . .
N29A Cu15 O15 89.0(8) . .
O14 Cu15 O15 92.9(3) . .
N29A Cu15 N28 93.7(9) . .
O14 Cu15 N28 85.3(4) . .
O15 Cu15 N28 168.8(5) . .
O14 Cu15 N29B 154.8(8) . .
O15 Cu15 N29B 87.0(7) . .
N28 Cu15 N29B 99.3(7) . .
O15 Cu16 N30B 91.3(6) . .
O15 Cu16 O16 94.8(4) . .
N30B Cu16 O16 169.4(7) . .
O15 Cu16 N31 169.5(5) . .
N30B Cu16 N31 89.1(7) . .
O16 Cu16 N31 86.5(4) . .
O15 Cu16 N30A 83.3(7) . .
O16 Cu16 N30A 153.8(7) . .
N31 Cu16 N30A 100.1(7) . .
O17 Cu17 O16 90.3(3) . .
O17 Cu17 N33 89.4(4) . .
O16 Cu17 N33 169.4(4) . .
O17 Cu17 N32 167.8(5) . .
O16 Cu17 N32 88.4(4) . .
N33 Cu17 N32 94.1(4) . .
O18 Cu18 O17 88.7(3) . .
O18 Cu18 N35 88.3(4) . .
O17 Cu18 N35 172.4(5) . .
O18 Cu18 N34 172.9(4) . .
O17 Cu18 N34 88.1(4) . .
N35 Cu18 N34 95.7(5) . .
O18 Cu19 O19 88.7(3) . .
O18 Cu19 N37 172.2(4) . .
O19 Cu19 N37 88.4(4) . .
O18 Cu19 N36 88.1(4) . .
O19 Cu19 N36 171.6(4) . .
N37 Cu19 N36 95.8(4) . .
O19 Cu20 O20 90.4(3) . .
O19 Cu20 N39 166.5(5) . .
O20 Cu20 N39 87.8(4) . .
O19 Cu20 N38 89.6(4) . .
O20 Cu20 N38 168.2(4) . .
N39 Cu20 N38 94.9(5) . .
O20 Cu21 O21 95.4(4) . .
O20 Cu21 N41A 172.9(8) . .
O21 Cu21 N41A 89.5(7) . .
O20 Cu21 N40 86.7(4) . .
O21 Cu21 N40 167.1(5) . .
N41A Cu21 N40 89.7(8) . .
O20 Cu21 N41B 157.5(9) . .
O21 Cu21 N41B 84.6(8) . .
N40 Cu21 N41B 98.3(8) . .
O22 Cu22 O21 92.2(4) . .
O22 Cu22 N42B 174.5(9) . .
O21 Cu22 N42B 88.1(8) . .
O22 Cu22 N43 86.9(5) . .
O21 Cu22 N43 169.7(5) . .
N42B Cu22 N43 93.9(8) . .
O22 Cu22 N42A 154.4(9) . .
O21 Cu22 N42A 86.5(8) . .
N43 Cu22 N42A 98.8(8) . .
O31 Cu23 O23 91.2(4) . .
O31 Cu23 N45 175.1(5) . .
O23 Cu23 N45 83.9(5) . .
O31 Cu23 N62 88.1(5) . .
O23 Cu23 N62 173.1(5) . .
N45 Cu23 N62 96.8(5) . .
O24 Cu24 O23 90.6(4) . .
O24 Cu24 N47 84.3(4) . .
O23 Cu24 N47 170.8(4) . .
O24 Cu24 N46 172.2(4) . .
O23 Cu24 N46 84.1(4) . .
N47 Cu24 N46 100.1(5) . .
O24 Cu24 O9 93.4(4) . .
O23 Cu24 O9 92.0(4) . .
N47 Cu24 O9 96.0(4) . .
N46 Cu24 O9 92.6(4) . .
O24 Cu25 O25 92.2(4) . .
O24 Cu25 N48 83.7(5) . .
O25 Cu25 N48 174.4(5) . .
O24 Cu25 N49A 175.1(6) . .
O25 Cu25 N49A 88.0(5) . .
N48 Cu25 N49A 96.5(6) . .
O24 Cu25 N49B 156.0(11) . .
O25 Cu25 N49B 80.6(11) . .
N48 Cu25 N49B 101.7(11) . .
O26 Cu26 O25 91.8(4) . .
O26 Cu26 N50A 176.4(5) . .
O25 Cu26 N50A 89.7(5) . .
O26 Cu26 N51 84.1(4) . .
O25 Cu26 N51 174.8(4) . .
N50A Cu26 N51 94.7(6) . .
O26 Cu26 N50B 156.6(12) . .
O25 Cu26 N50B 75.6(12) . .
N51 Cu26 N50B 107.2(12) . .
O26 Cu27 N53 171.2(4) . .
O26 Cu27 N52 84.7(4) . .
N53 Cu27 N52 99.0(4) . .
O26 Cu27 O27 90.9(3) . .
N53 Cu27 O27 84.1(4) . .
N52 Cu27 O27 169.9(5) . .
O26 Cu27 O13 92.3(3) . .
N53 Cu27 O13 95.4(4) . .
N52 Cu27 O13 94.5(4) . .
O27 Cu27 O13 94.8(3) . .
O28 Cu28 O27 92.2(4) . .
O28 Cu28 N55 86.9(4) . .
O27 Cu28 N55 177.9(5) . .
O28 Cu28 N54 176.2(4) . .
O27 Cu28 N54 84.1(4) . .
N55 Cu28 N54 96.8(4) . .
O29 Cu29 O28 93.4(4) . .
O29 Cu29 N56 174.5(5) . .
O28 Cu29 N56 85.4(4) . .
O29 Cu29 N57 84.0(4) . .
O28 Cu29 N57 174.6(5) . .
N56 Cu29 N57 96.7(5) . .
O30 Cu30 O29 90.7(3) . .
O30 Cu30 N59 83.8(4) . .
O29 Cu30 N59 173.4(4) . .
O30 Cu30 N58 172.5(4) . .
O29 Cu30 N58 84.2(4) . .
N59 Cu30 N58 100.9(5) . .
O30 Cu30 O18 94.5(3) . .
O29 Cu30 O18 93.8(3) . .
N59 Cu30 O18 90.3(4) . .
N58 Cu30 O18 91.3(4) . .
O30 Cu31 O31 93.0(4) . .
O30 Cu31 N61 172.4(5) . .
O31 Cu31 N61 86.2(5) . .
O30 Cu31 N60 83.8(4) . .
O31 Cu31 N60 176.2(4) . .
N61 Cu31 N60 96.7(5) . .
Cu2 O1 Cu1 116.6(4) . .
Cu2 O2 Cu3 122.3(4) . .
Cu4 O3 Cu3 123.7(4) . .
Cu4 O4 Cu5 116.1(4) . .
Cu5 O5 Cu6 125.0(5) . .
Cu7 O6 Cu6 117.0(4) . .
Cu7 O7 Cu8 125.4(5) . .
Cu1 O8 Cu8 122.8(5) . .
Cu10 O9 Cu9 116.7(4) . .
Cu10 O9 Cu24 111.7(4) . .
Cu9 O9 Cu24 116.9(4) . .
Cu11 O10 Cu10 117.4(4) . .
Cu12 O11 Cu11 109.9(4) . .
Cu12 O12 Cu13 117.3(4) . .
Cu13 O13 Cu14 117.3(4) . .
Cu13 O13 Cu27 111.3(4) . .
Cu14 O13 Cu27 116.1(4) . .
Cu15 O14 Cu14 116.2(4) . .
Cu16 O15 Cu15 122.6(4) . .
Cu16 O16 Cu17 110.8(4) . .
Cu17 O17 Cu18 115.7(4) . .
Cu18 O18 Cu19 116.8(4) . .
Cu18 O18 Cu30 113.7(4) . .
Cu19 O18 Cu30 114.8(4) . .
Cu20 O19 Cu19 115.6(4) . .
Cu20 O19 Cu6 118.7(4) . .
Cu19 O19 Cu6 110.4(4) . .
Cu21 O20 Cu20 112.8(4) . .
Cu21 O21 Cu22 122.6(5) . .
Cu22 O22 Cu9 114.5(4) . .
Cu23 O23 Cu24 109.4(5) . .
Cu25 O24 Cu24 122.2(5) . .
Cu26 O25 Cu25 113.1(4) . .
Cu26 O26 Cu27 121.5(4) . .
Cu28 O27 Cu27 106.8(4) . .
Cu28 O28 Cu29 120.2(5) . .
Cu29 O29 Cu30 122.5(4) . .
Cu31 O30 Cu30 121.2(4) . .
Cu23 O31 Cu31 119.5(5) . .
C3 N1 N2 109.1(10) . .
C3 N1 Cu1 129.8(10) . .
N2 N1 Cu1 117.8(7) . .
C1 N2 N1 105.7(10) . .
C1 N2 Cu2 131.4(9) . .
N1 N2 Cu2 120.6(8) . .
C6 N3 N4 107.3(11) . .
C6 N3 Cu2 133.2(10) . .
N4 N3 Cu2 118.8(8) . .
C4 N4 N3 106.4(11) . .
C4 N4 Cu3 132.4(10) . .
N3 N4 Cu3 120.7(8) . .
C9 N5 N6 106.2(11) . .
C9 N5 Cu3 134.1(10) . .
N6 N5 Cu3 119.4(8) . .
C7 N6 N5 108.6(11) . .
C7 N6 Cu4 129.8(9) . .
N5 N6 Cu4 119.5(8) . .
C12 N7 N8 107.0(10) . .
C12 N7 Cu4 129.1(8) . .
N8 N7 Cu4 121.1(8) . .
C10 N8 N7 108.0(10) . .
C10 N8 Cu5 130.1(9) . .
N7 N8 Cu5 116.8(8) . .
C15 N9 N10 108.1(10) . .
C15 N9 Cu5 131.8(10) . .
N10 N9 Cu5 119.3(8) . .
C13 N10 N9 105.8(11) . .
C13 N10 Cu6 133.3(10) . .
N9 N10 Cu6 120.7(7) . .
N12 N11 C18 107.2(11) . .
N12 N11 Cu6 119.7(8) . .
C18 N11 Cu6 129.8(9) . .
C16 N12 N11 109.7(11) . .
C16 N12 Cu7 129.0(10) . .
N11 N12 Cu7 119.3(8) . .
C21 N13 N14 106.5(11) . .
C21 N13 Cu7 131.7(10) . .
N14 N13 Cu7 121.5(9) . .
C19 N14 N13 106.9(12) . .
C19 N14 Cu8 134.0(10) . .
N13 N14 Cu8 119.1(9) . .
C24 N15 N16 108.3(12) . .
C24 N15 Cu8 130.1(11) . .
N16 N15 Cu8 120.6(8) . .
C22 N16 N15 105.1(12) . .
C22 N16 Cu1 135.4(11) . .
N15 N16 Cu1 118.5(8) . .
C27 N17 N18 106.9(13) . .
C27 N17 Cu9 131.7(11) . .
N18 N17 Cu9 120.5(9) . .
C25 N18 N17 107.8(13) . .
C25 N18 Cu10 133.5(12) . .
N17 N18 Cu10 118.1(9) . .
C30 N19 N20 107.5(12) . .
C30 N19 Cu10 134.4(11) . .
N20 N19 Cu10 118.1(9) . .
C28 N20 N19 108.1(13) . .
C28 N20 Cu11 129.2(11) . .
N19 N20 Cu11 120.6(8) . .
C33 N21 N22 108.9(13) . .
C33 N21 Cu11 133.5(11) . .
N22 N21 Cu11 117.3(9) . .
C31 N22 N21 106.4(12) . .
C31 N22 Cu12 135.9(11) . .
N21 N22 Cu12 117.7(9) . .
C36 N23 N24 107.3(12) . .
C36 N23 Cu12 129.4(11) . .
N24 N23 Cu12 120.0(8) . .
C34 N24 N23 106.1(10) . .
C34 N24 Cu13 135.2(10) . .
N23 N24 Cu13 118.6(8) . .
N26 N25 C39 106.6(12) . .
N26 N25 Cu13 120.3(8) . .
C39 N25 Cu13 133.1(11) . .
N25 N26 C37 110.1(11) . .
N25 N26 Cu14 118.3(8) . .
C37 N26 Cu14 129.9(10) . .
C42 N27 N28 107.2(12) . .
C42 N27 Cu14 130.8(11) . .
N28 N27 Cu14 117.2(8) . .
C40 N28 N27 108.2(12) . .
C40 N28 Cu15 134.0(11) . .
N27 N28 Cu15 117.8(9) . .
C45A N29A N30A 105(3) . .
C45A N29A Cu15 137(3) . .
N30A N29A Cu15 118.1(19) . .
C43A N30A N29A 114(3) . .
C43A N30A Cu16 125(2) . .
N29A N30A Cu16 121.7(17) . .
N30A C43A C44A 107(4) . .
C43A C44A C45A 103(4) . .
N29A C45A C44A 108(4) . .
C45B N29B N30B 109(2) . .
C45B N29B Cu15 130(2) . .
N30B N29B Cu15 120.3(15) . .
C43B N30B N29B 105(2) . .
C43B N30B Cu16 136.9(18) . .
N29B N30B Cu16 118.6(15) . .
N30B C43B C44B 111(3) . .
C45B C44B C43B 102(3) . .
N29B C45B C44B 111(3) . .
C48 N31 N32 106.9(12) . .
C48 N31 Cu16 137.3(11) . .
N32 N31 Cu16 115.8(8) . .
C46 N32 N31 107.4(11) . .
C46 N32 Cu17 133.3(9) . .
N31 N32 Cu17 117.8(8) . .
C51 N33 N34 108.3(11) . .
C51 N33 Cu17 132.2(9) . .
N34 N33 Cu17 118.2(8) . .
C49 N34 N33 107.1(11) . .
C49 N34 Cu18 132.5(10) . .
N33 N34 Cu18 119.6(8) . .
N36 N35 C54 107.8(11) . .
N36 N35 Cu18 118.5(8) . .
C54 N35 Cu18 133.0(10) . .
N35 N36 C52 107.4(11) . .
N35 N36 Cu19 119.9(7) . .
C52 N36 Cu19 130.4(10) . .
C57 N37 N38 107.1(11) . .
C57 N37 Cu19 133.6(10) . .
N38 N37 Cu19 118.8(8) . .
C55 N38 N37 106.9(12) . .
C55 N38 Cu20 131.7(11) . .
N37 N38 Cu20 118.4(7) . .
N40 N39 C60 107.2(13) . .
N40 N39 Cu20 119.5(9) . .
C60 N39 Cu20 131.2(11) . .
C58 N40 N39 108.7(14) . .
C58 N40 Cu21 135.0(12) . .
N39 N40 Cu21 116.2(9) . .
N42A N41A C63A 106(2) . .
N42A N41A Cu21 119.7(17) . .
C63A N41A Cu21 135(2) . .
C61A N42A N41A 110(2) . .
C61A N42A Cu22 127(2) . .
N41A N42A Cu22 121.5(18) . .
C62A C61A N42A 109(3) . .
C61A C62A C63A 106(3) . .
N41A C63A C62A 109(3) . .
N42B N41B C63B 115(3) . .
N42B N41B Cu21 123(2) . .
C63B N41B Cu21 122(2) . .
N41B N42B C61B 108(3) . .
N41B N42B Cu22 120(2) . .
C61B N42B Cu22 132(3) . .
N42B C61B C62B 104(4) . .
C63B C62B C61B 107(4) . .
N41B C63B C62B 104(3) . .
C66 N43 N44 108.7(14) . .
C66 N43 Cu22 134.1(13) . .
N44 N43 Cu22 117.2(10) . .
C207 N44 N43 107.0(14) . .
C207 N44 Cu9 131.5(12) . .
N43 N44 Cu9 117.8(9) . .
C69 N45 N46 104.7(13) . .
C69 N45 Cu23 133.5(13) . .
N46 N45 Cu23 118.5(8) . .
C67 N46 N45 110.4(13) . .
C67 N46 Cu24 132.0(12) . .
N45 N46 Cu24 114.6(8) . .
C72 N47 N48 108.4(13) . .
C72 N47 Cu24 131.0(12) . .
N48 N47 Cu24 119.9(8) . .
C70 N48 N47 107.5(12) . .
C70 N48 Cu25 132.0(12) . .
N47 N48 Cu25 120.5(9) . .
C75A N49A N50A 107.6(15) . .
C75A N49A Cu25 133.3(13) . .
N50A N49A Cu25 118.5(11) . .
C73A N50A N49A 109.2(15) . .
C73A N50A Cu26 133.1(13) . .
N49A N50A Cu26 117.1(11) . .
N50A C73A C74A 109.4(17) . .
C73A C74A C75A 103.8(18) . .
N49A C75A C74A 110.0(18) . .
C98 C99 C100 104(2) . .
C101 C100 C99 111(2) . .
C75B N49B N50B 106(4) . .
C75B N49B Cu25 141(4) . .
N50B N49B Cu25 112(3) . .
C73B N50B N49B 112(4) . .
C73B N50B Cu26 129(4) . .
N49B N50B Cu26 119(3) . .
N50B C73B C74B 106(5) . .
C73B C74B C75B 103(5) . .
N49B C75B C74B 111(5) . .
C78 N51 N52 108.1(12) . .
C78 N51 Cu26 132.8(12) . .
N52 N51 Cu26 119.1(8) . .
C76 N52 N51 106.6(11) . .
C76 N52 Cu27 132.0(11) . .
N51 N52 Cu27 120.4(8) . .
C81 N53 N54 106.2(10) . .
C81 N53 Cu27 134.9(9) . .
N54 N53 Cu27 116.4(7) . .
C79 N54 N53 109.2(10) . .
C79 N54 Cu28 132.1(9) . .
N53 N54 Cu28 116.8(8) . .
C84 N55 N56 109.4(11) . .
C84 N55 Cu28 128.9(9) . .
N56 N55 Cu28 120.0(8) . .
C82 N56 N55 106.2(11) . .
C82 N56 Cu29 134.2(10) . .
N55 N56 Cu29 119.5(8) . .
C87 N57 N58 108.1(12) . .
C87 N57 Cu29 133.0(11) . .
N58 N57 Cu29 118.9(9) . .
C85 N58 N57 104.4(13) . .
C85 N58 Cu30 133.9(11) . .
N57 N58 Cu30 119.1(9) . .
C90 N59 N60 106.6(10) . .
C90 N59 Cu30 132.2(10) . .
N60 N59 Cu30 118.9(7) . .
C88 N60 N59 108.7(10) . .
C88 N60 Cu31 129.2(10) . .
N59 N60 Cu31 120.8(8) . .
C93 N61 N62 106.3(13) . .
C93 N61 Cu31 132.9(11) . .
N62 N61 Cu31 120.8(10) . .
C91 N62 N61 109.4(15) . .
C91 N62 Cu23 129.8(11) . .
N61 N62 Cu23 118.6(9) . .
C102 N63 C98 110(2) . .
C102 N63 C106 120(2) . .
C98 N63 C106 104(2) . .
C102 N63 C94 107(2) . .
C98 N63 C94 108(2) . .
C106 N63 C94 107.0(19) . .
N2 C1 C2 110.5(12) . .
C1 C2 C3 105.6(12) . .
N1 C3 C2 109.0(12) . .
N4 C4 C5 112.0(14) . .
C4 C5 C6 103.3(12) . .
N3 C6 C5 110.9(12) . .
N6 C7 C8 109.0(14) . .
C9 C8 C7 104.7(14) . .
C8 C9 N5 111.5(13) . .
N8 C10 C11 111.4(12) . .
C10 C11 C12 104.2(12) . .
N7 C12 C11 109.3(11) . .
N10 C13 C14 111.3(13) . .
C13 C14 C15 104.4(13) . .
N9 C15 C14 110.4(14) . .
N12 C16 C17 108.6(13) . .
C18 C17 C16 105.3(12) . .
C17 C18 N11 109.2(12) . .
N14 C19 C20 110.6(14) . .
C21 C20 C19 104.1(14) . .
N13 C21 C20 111.8(14) . .
N16 C22 C23 113.6(14) . .
C22 C23 C24 101.6(14) . .
N15 C24 C23 111.3(14) . .
N18 C25 C26 109.2(17) . .
C27 C26 C25 106.4(15) . .
N17 C27 C26 109.6(15) . .
N20 C28 C29 108.8(14) . .
C30 C29 C28 105.5(14) . .
N19 C30 C29 109.9(14) . .
N22 C31 C32 111.7(15) . .
C31 C32 C33 104.8(15) . .
N21 C33 C32 108.2(15) . .
N24 C34 C35 110.7(13) . .
C36 C35 C34 105.2(13) . .
C35 C36 N23 110.6(14) . .
N26 C37 C38 108.8(14) . .
C37 C38 C39 105.7(13) . .
N25 C39 C38 108.8(14) . .
N28 C40 C41 109.3(15) . .
C42 C41 C40 105.0(15) . .
N27 C42 C41 110.3(15) . .
N32 C46 C47 111.2(14) . .
C46 C47 C48 105.3(16) . .
N31 C48 C47 109.1(15) . .
N34 C49 C50 110.4(13) . .
C49 C50 C51 104.4(14) . .
N33 C51 C50 109.7(13) . .
N36 C52 C53 109.6(12) . .
C54 C53 C52 104.7(12) . .
N35 C54 C53 110.5(13) . .
N38 C55 C56 110.2(13) . .
C57 C56 C55 104.2(12) . .
N37 C57 C56 111.5(14) . .
N40 C58 C59 111.0(16) . .
C58 C59 C60 104.3(14) . .
C59 C60 N39 108.7(15) . .
N44 C207 C65 111.9(17) . .
C207 C65 C66 104.1(16) . .
N43 C66 C65 108.2(18) . .
N46 C67 C68 108.8(19) . .
C69 C68 C67 103.3(18) . .
N45 C69 C68 112.4(17) . .
N48 C70 C71 108.8(16) . .
C72 C71 C70 105.7(16) . .
N47 C72 C71 109.5(16) . .
N52 C76 C77 109.6(15) . .
C78 C77 C76 105.5(14) . .
N51 C78 C77 110.0(15) . .
N54 C79 C80 109.4(12) . .
C81 C80 C79 103.7(12) . .
N53 C81 C80 111.5(12) . .
N56 C82 C83 111.9(15) . .
C82 C83 C84 103.0(15) . .
N55 C84 C83 109.4(14) . .
N58 C85 C86 113.6(16) . .
C85 C86 C87 101.9(15) . .
N57 C87 C86 111.9(15) . .
N60 C88 C89 109.8(12) . .
C88 C89 C90 105.6(11) . .
N59 C90 C89 109.4(12) . .
N62 C91 C92 111.2(16) . .
C91 C92 C93 103.3(16) . .
N61 C93 C92 109.8(15) . .
C95 C94 N63 116(2) . .
C96 C95 C94 104(2) . .
C97 C96 C95 112(2) . .
N63 C98 C99 110(2) . .
C103 C102 N63 117(2) . .
C104 C103 C102 107(3) . .
C103 C104 C105 121(3) . .
N63 C106 C107 107(2) . .
C108 C107 C106 97(3) . .
C109 C108 C107 103.9(16) . .
C118 N64 C114 107(2) . .
C118 N64 C122 108(3) . .
C114 N64 C122 101(2) . .
C118 N64 C110 119(3) . .
C114 N64 C110 111(4) . .
C122 N64 C110 109(4) . .
C111 C110 N64 122(4) . .
C112 C111 C110 111.5(17) . .
C111 C112 C113 109.5(16) . .
N64 C114 C115 114(3) . .
C116 C115 C114 107.7(19) . .
C117 C116 C115 90.2(11) . .
N64 C118 C119 117(2) . .
C118 C119 C120 107(3) . .
C121 C120 C119 107.9(16) . .
N64 C122 C123 111(4) . .
C122 C123 C124 94(5) . .
C125 C124 C123 87(5) . .
C914 N964 C918 116(3) . .
C914 N964 C910 122(4) . .
C918 N964 C910 93(3) . .
C914 N964 C922 105(3) . .
C918 N964 C922 114.5(19) . .
C910 N964 C922 106(4) . .
N964 C910 C911 108.2(19) . .
C910 C911 C912 92(4) . .
C911 C912 C913 105.9(18) . .
N964 C914 C915 109(3) . .
C914 C915 C916 93(3) . .
C915 C916 C917 102(3) . .
N964 C918 C919 111(3) . .
C918 C919 C920 107(4) . .
C919 C920 C921 112(5) . .
N964 C922 C923 126(3) . .
C922 C923 C924 117(3) . .
C925 C924 C923 100(4) . .
C202 C201 C206 120.0 . .
C202 C201 C200 120.4(11) . .
C206 C201 C200 119.5(11) . .
C203 C202 C201 120.0 . .
C202 C203 C204 120.0 . .
C205 C204 C203 120.0 . .
C204 C205 C206 120.0 . .
C205 C206 C201 120.0 . .
C302 C301 C306 120.0 . .
C302 C301 C300 119.9(14) . .
C306 C301 C300 117.4(14) . .
C303 C302 C301 120.0 . .
C304 C303 C302 120.0 . .
C305 C304 C303 120.0 . .
C304 C305 C306 120.0 . .
C305 C306 C301 120.0 . .
C402 C401 C406 120.0 . .
C402 C401 C400 120.4(12) . .
C406 C401 C400 119.1(12) . .
C401 C402 C403 120.0 . .
C404 C403 C402 120.0 . .
C403 C404 C405 120.0 . .
C406 C405 C404 120.0 . .
C405 C406 C401 120.0 . .
C702 C701 C706 120.0 . .
C702 C701 C700 119.7(12) . .
C706 C701 C700 119.7(12) . .
C701 C702 C703 120.0 . .
C704 C703 C702 120.0 . .
C705 C704 C703 120.0 . .
C704 C705 C706 120.00(6) . .
C705 C706 C701 120.0 . .
C502 C501 C500 112.0(19) . .
C501 C502 C503 109(3) . .
C504 C503 C502 108.7(15) . .
C503 C504 C505 110.6(17) . .
C600 C601 C602 108(2) . .
C601 C602 C603 136(5) . .
C604 C603 C602 108.2(18) . .
C605 C604 C603 126(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 O32B 1.56(2) .
As1 O34A 1.605(16) .
As1 O33 1.637(8) .
As1 O34B 1.710(19) .
As1 O32A 1.72(2) .
As1 O35A 1.77(2) .
As1 O35B 1.79(2) .
Cu1 O8 1.924(9) .
Cu1 O1 1.951(8) .
Cu1 N16 1.975(11) .
Cu1 N1 1.994(10) .
Cu2 O2 1.916(8) .
Cu2 O1 1.939(8) .
Cu2 N2 1.949(10) .
Cu2 N3 2.001(11) .
Cu3 O3 1.911(8) .
Cu3 O2 1.926(9) .
Cu3 N5 1.966(11) .
Cu3 N4 2.010(11) .
Cu4 O3 1.901(9) .
Cu4 O4 1.921(8) .
Cu4 N7 1.964(10) .
Cu4 N6 1.979(11) .
Cu5 O5 1.901(8) .
Cu5 O4 1.963(8) .
Cu5 N8 1.991(11) .
Cu5 N9 2.000(10) .
Cu6 O5 1.917(8) .
Cu6 O6 1.967(8) .
Cu6 N11 1.980(10) .
Cu6 N10 2.000(12) .
Cu6 O19 2.432(8) .
Cu7 O7 1.878(9) .
Cu7 O6 1.905(8) .
Cu7 N13 1.970(11) .
Cu7 N12 1.981(11) .
Cu8 O7 1.921(9) .
Cu8 O8 1.927(9) .
Cu8 N14 1.977(12) .
Cu8 N15 2.003(11) .
Cu9 O22 1.916(9) .
Cu9 O9 1.932(8) .
Cu9 N17 1.939(13) .
Cu9 N44 1.963(12) .
Cu10 O9 1.932(8) .
Cu10 O10 1.940(8) .
Cu10 N19 1.945(11) .
Cu10 N18 1.972(11) .
Cu11 O10 1.917(9) .
Cu11 O11 1.927(9) .
Cu11 N21 1.946(12) .
Cu11 N20 1.958(12) .
Cu12 O11 1.922(9) .
Cu12 O12 1.926(8) .
Cu12 N22 1.939(12) .
Cu12 N23 1.963(11) .
Cu13 O13 1.912(8) .
Cu13 O12 1.931(8) .
Cu13 N24 1.935(10) .
Cu13 N25 1.960(11) .
Cu14 O14 1.913(8) .
Cu14 O13 1.926(9) .
Cu14 N27 1.966(12) .
Cu14 N26 1.978(10) .
Cu15 N29A 1.89(3) .
Cu15 O14 1.888(8) .
Cu15 O15 1.914(9) .
Cu15 N28 1.963(12) .
Cu15 N29B 2.02(2) .
Cu16 O15 1.906(9) .
Cu16 N30B 1.905(19) .
Cu16 O16 1.915(8) .
Cu16 N31 1.965(12) .
Cu16 N30A 2.06(2) .
Cu17 O17 1.917(8) .
Cu17 O16 1.930(8) .
Cu17 N33 1.950(10) .
Cu17 N32 1.952(10) .
Cu18 O18 1.906(8) .
Cu18 O17 1.927(8) .
Cu18 N35 1.947(11) .
Cu18 N34 1.954(11) .
Cu19 O18 1.921(7) .
Cu19 O19 1.927(8) .
Cu19 N37 1.944(10) .
Cu19 N36 1.955(11) .
Cu20 O19 1.908(8) .
Cu20 O20 1.937(8) .
Cu20 N39 1.938(11) .
Cu20 N38 1.954(11) .
Cu21 O20 1.900(9) .
Cu21 O21 1.914(9) .
Cu21 N41A 1.92(2) .
Cu21 N40 1.967(13) .
Cu21 N41B 2.04(3) .
Cu22 O22 1.908(8) .
Cu22 O21 1.919(9) .
Cu22 N42B 1.95(2) .
Cu22 N43 1.978(13) .
Cu22 N42A 1.99(2) .
Cu23 O31 1.911(9) .
Cu23 O23 1.920(9) .
Cu23 N45 1.955(12) .
Cu23 N62 1.966(13) .
Cu24 O24 1.921(9) .
Cu24 O23 1.953(9) .
Cu24 N47 1.973(12) .
Cu24 N46 1.999(11) .
Cu24 O9 2.363(9) .
Cu25 O24 1.908(9) .
Cu25 O25 1.917(8) .
Cu25 N48 1.964(12) .
Cu25 N49A 1.977(15) .
Cu25 N49B 2.03(4) .
Cu26 O26 1.885(9) .
Cu26 O25 1.906(8) .
Cu26 N50A 1.945(15) .
Cu26 N51 1.988(12) .
Cu26 N50B 2.14(4) .
Cu27 O26 1.942(8) .
Cu27 N53 1.961(10) .
Cu27 N52 1.966(11) .
Cu27 O27 1.969(8) .
Cu27 O13 2.358(9) .
Cu28 O28 1.907(9) .
Cu28 O27 1.924(8) .
Cu28 N55 1.940(11) .
Cu28 N54 1.972(10) .
Cu29 O29 1.913(8) .
Cu29 O28 1.916(9) .
Cu29 N56 1.957(11) .
Cu29 N57 1.981(11) .
Cu30 O30 1.938(8) .
Cu30 O29 1.948(8) .
Cu30 N59 1.995(11) .
Cu30 N58 1.998(12) .
Cu30 O18 2.434(9) .
Cu31 O30 1.903(8) .
Cu31 O31 1.942(9) .
Cu31 N61 1.941(13) .
Cu31 N60 1.973(10) .
N1 C3 1.341(16) .
N1 N2 1.387(14) .
N2 C1 1.358(15) .
N3 C6 1.337(15) .
N3 N4 1.374(14) .
N4 C4 1.336(17) .
N5 C9 1.366(17) .
N5 N6 1.367(14) .
N6 C7 1.360(18) .
N7 C12 1.357(17) .
N7 N8 1.379(13) .
N8 C10 1.306(16) .
N9 C15 1.328(16) .
N9 N10 1.385(15) .
N10 C13 1.347(16) .
N11 N12 1.345(14) .
N11 C18 1.378(15) .
N12 C16 1.331(16) .
N13 C21 1.337(17) .
N13 N14 1.377(14) .
N14 C19 1.341(17) .
N15 C24 1.301(18) .
N15 N16 1.419(12) .
N16 C22 1.308(19) .
N17 C27 1.352(18) .
N17 N18 1.371(17) .
N18 C25 1.340(19) .
N19 C30 1.349(17) .
N19 N20 1.364(16) .
N20 C28 1.351(17) .
N21 C33 1.334(19) .
N21 N22 1.356(16) .
N22 C31 1.326(18) .
N23 C36 1.355(16) .
N23 N24 1.363(15) .
N24 C34 1.357(17) .
N25 N26 1.329(15) .
N25 C39 1.364(17) .
N26 C37 1.329(16) .
N27 C42 1.343(17) .
N27 N28 1.355(15) .
N28 C40 1.332(19) .
N29A C45A 1.36(5) .
N29A N30A 1.37(3) .
N30A C43A 1.30(4) .
C43A C44A 1.42(6) .
C44A C45A 1.44(6) .
N29B C45B 1.34(4) .
N29B N30B 1.42(3) .
N30B C43B 1.40(3) .
C43B C44B 1.43(5) .
C44B C45B 1.42(5) .
N31 C48 1.35(2) .
N31 N32 1.361(14) .
N32 C46 1.323(17) .
N33 C51 1.314(17) .
N33 N34 1.367(14) .
N34 C49 1.340(18) .
N35 N36 1.347(14) .
N35 C54 1.352(17) .
N36 C52 1.371(15) .
N37 C57 1.355(16) .
N37 N38 1.364(15) .
N38 C55 1.361(16) .
N39 N40 1.343(16) .
N39 C60 1.382(18) .
N40 C58 1.32(2) .
N41A N42A 1.37(3) .
N41A C63A 1.39(4) .
N42A C61A 1.36(3) .
C61A C62A 1.36(4) .
C62A C63A 1.42(4) .
N41B N42B 1.28(3) .
N41B C63B 1.37(4) .
N42B C61B 1.42(6) .
C61B C62B 1.45(6) .
C62B C63B 1.43(5) .
N43 C66 1.34(2) .
N43 N44 1.353(17) .
N44 C207 1.330(19) .
N45 C69 1.33(2) .
N45 N46 1.395(16) .
N46 C67 1.32(2) .
N47 C72 1.321(18) .
N47 N48 1.364(16) .
N48 C70 1.331(18) .
N49A C75A 1.34(2) .
N49A N50A 1.36(2) .
N50A C73A 1.33(2) .
C73A C74A 1.40(3) .
C74A C75A 1.40(3) .
C99 C98 1.60(3) .
C99 C100 1.63(3) .
C100 C101 1.563(18) .
N49B C75B 1.31(6) .
N49B N50B 1.38(5) .
N50B C73B 1.37(7) .
C73B C74B 1.43(8) .
C74B C75B 1.47(7) .
N51 C78 1.341(18) .
N51 N52 1.353(16) .
N52 C76 1.351(16) .
N53 C81 1.359(15) .
N53 N54 1.362(14) .
N54 C79 1.347(16) .
N55 C84 1.304(17) .
N55 N56 1.364(14) .
N56 C82 1.303(18) .
N57 C87 1.294(18) .
N57 N58 1.437(16) .
N58 C85 1.31(2) .
N59 C90 1.349(15) .
N59 N60 1.370(15) .
N60 C88 1.340(15) .
N61 C93 1.36(2) .
N61 N62 1.363(16) .
N62 C91 1.30(2) .
N63 C102 1.54(3) .
N63 C98 1.56(3) .
N63 C106 1.58(3) .
N63 C94 1.65(3) .
C1 C2 1.375(19) .
C2 C3 1.380(18) .
C4 C5 1.363(18) .
C5 C6 1.376(19) .
C7 C8 1.40(2) .
C8 C9 1.36(2) .
C10 C11 1.379(18) .
C11 C12 1.383(17) .
C13 C14 1.36(2) .
C14 C15 1.375(19) .
C16 C17 1.408(18) .
C17 C18 1.363(19) .
C19 C20 1.37(2) .
C20 C21 1.35(2) .
C22 C23 1.39(2) .
C23 C24 1.41(2) .
C25 C26 1.36(2) .
C26 C27 1.35(2) .
C28 C29 1.39(2) .
C29 C30 1.36(2) .
C31 C32 1.34(2) .
C32 C33 1.39(2) .
C34 C35 1.36(2) .
C35 C36 1.34(2) .
C37 C38 1.36(2) .
C38 C39 1.37(2) .
C40 C41 1.38(2) .
C41 C42 1.35(2) .
C46 C47 1.34(2) .
C47 C48 1.37(2) .
C49 C50 1.36(2) .
C50 C51 1.395(19) .
C52 C53 1.38(2) .
C53 C54 1.367(19) .
C55 C56 1.39(2) .
C56 C57 1.35(2) .
C58 C59 1.38(2) .
C59 C60 1.38(2) .
C207 C65 1.35(3) .
C65 C66 1.41(3) .
C67 C68 1.40(3) .
C68 C69 1.39(3) .
C70 C71 1.38(2) .
C71 C72 1.36(2) .
C76 C77 1.37(2) .
C77 C78 1.34(2) .
C79 C80 1.399(18) .
C80 C81 1.378(19) .
C82 C83 1.38(2) .
C83 C84 1.39(2) .
C85 C86 1.39(2) .
C86 C87 1.40(2) .
C88 C89 1.351(17) .
C89 C90 1.391(17) .
C91 C92 1.38(3) .
C92 C93 1.39(2) .
C94 C95 1.58(3) .
C95 C96 1.53(3) .
C96 C97 1.45(3) .
C102 C103 1.53(4) .
C103 C104 1.39(3) .
C104 C105 1.56(3) .
C106 C107 1.57(4) .
C107 C108 1.573(18) .
C108 C109 1.560(19) .
N64 C118 1.519(18) .
N64 C114 1.530(19) .
N64 C122 1.532(19) .
N64 C110 1.554(19) .
C110 C111 1.538(14) .
C111 C112 1.535(14) .
C112 C113 1.541(14) .
C114 C115 1.553(19) .
C115 C116 1.54(2) .
C116 C117 1.537(15) .
C118 C119 1.542(14) .
C119 C120 1.547(14) .
C120 C121 1.546(14) .
C122 C123 1.540(14) .
C123 C124 1.546(14) .
C124 C125 1.544(15) .
N964 C914 1.491(19) .
N964 C918 1.496(19) .
N964 C910 1.51(2) .
N964 C922 1.513(19) .
C910 C911 1.53(2) .
C911 C912 1.55(2) .
C912 C913 1.55(2) .
C914 C915 1.53(2) .
C915 C916 1.54(2) .
C916 C917 1.55(2) .
C918 C919 1.53(2) .
C919 C920 1.54(2) .
C920 C921 1.55(2) .
C922 C923 1.54(2) .
C923 C924 1.55(2) .
C924 C925 1.54(2) .
C200 C201 1.487(13) .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
C300 C301 1.499(15) .
C301 C302 1.3900 .
C301 C306 1.3900 .
C302 C303 1.3900 .
C303 C304 1.3900 .
C304 C305 1.3900 .
C305 C306 1.3900 .
C400 C401 1.488(13) .
C401 C402 1.3900 .
C401 C406 1.3900 .
C402 C403 1.3900 .
C403 C404 1.3900 .
C404 C405 1.3900 .
C405 C406 1.3900 .
C700 C701 1.494(13) .
C701 C702 1.3900 .
C701 C706 1.3900 .
C702 C703 1.3900 .
C703 C704 1.3900 .
C704 C705 1.3900 .
C705 C706 1.3900 .
C500 C501 1.53(2) .
C501 C502 1.509(19) .
C502 C503 1.535(19) .
C503 C504 1.519(18) .
C504 C505 1.523(19) .
C600 C601 1.54(2) .
C601 C602 1.55(2) .
C602 C603 1.55(2) .
C603 C604 1.52(2) .
C604 C605 1.53(2) .
