#------------------------------------------------------------------------------
#$Date: 2015-06-16 09:52:44 +0200 (mar 16 de jun de 2015) $
#$Revision: 139258 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117303.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_7117303
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            'C164 H261 Cu31 N64 O35 P'
_chemical_formula_weight         5690.06
_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   geom
_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                103.685(3)
_cell_angle_beta                 94.975(3)
_cell_angle_gamma                110.593(3)
_cell_formula_units_Z            2
_cell_length_a                   20.4153(9)
_cell_length_b                   22.9100(11)
_cell_length_c                   25.8662(12)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.23
_cell_volume                     10809.7(9)
_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 0.976
_diffrn_measured_fraction_theta_max 0.993
_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  0.0783
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_laue_measured_fraction_full 0.976
_diffrn_reflns_laue_measured_fraction_max 0.993
_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            206783
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.154
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4784
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       plate
_exptl_crystal_F_000             5774
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene, hexanes'
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.123
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.292
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2465
_refine_ls_number_reflns         38159
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.1289
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0103P)²+1082.9100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3390
_refine_ls_wR_factor_ref         0.3555
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                27784
_reflns_number_total             38159
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03005f2.cif
_cod_data_source_block           1
_cod_database_code               7117303
_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.
;
_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
Cu1 Cu 0.14351(13) 0.44196(12) 0.37810(10) 0.0263(5) Uani 1 1 d . . . . .
Cu2 Cu 0.27530(12) 0.55861(12) 0.34509(10) 0.0263(5) Uani 1 1 d . . . . .
Cu3 Cu 0.42892(12) 0.55053(12) 0.32811(10) 0.0273(5) Uani 1 1 d . . . . .
Cu4 Cu 0.51289(13) 0.44768(12) 0.30913(10) 0.0287(6) Uani 1 1 d . . . . .
Cu5 Cu 0.48426(13) 0.28901(12) 0.26533(10) 0.0267(5) Uani 1 1 d . . . . .
Cu6 Cu 0.35669(12) 0.17413(11) 0.29454(10) 0.0243(5) Uani 1 1 d . . . . .
Cu7 Cu 0.24177(13) 0.20619(12) 0.37115(10) 0.0279(5) Uani 1 1 d . . . . .
Cu8 Cu 0.15737(13) 0.30968(12) 0.39688(10) 0.0286(6) Uani 1 1 d . . . . .
Cu9 Cu -0.04783(15) 0.21201(14) 0.32940(13) 0.0392(7) Uani 1 1 d . . . . .
Cu10 Cu -0.05275(13) 0.34822(14) 0.32536(11) 0.0330(6) Uani 1 1 d . . . . .
Cu11 Cu 0.01835(13) 0.49632(13) 0.31836(10) 0.0283(6) Uani 1 1 d . . . . .
Cu12 Cu 0.14303(13) 0.60538(13) 0.28205(12) 0.0323(6) Uani 1 1 d . . . . .
Cu13 Cu 0.29142(13) 0.64700(12) 0.23670(11) 0.0310(6) Uani 1 1 d . . . . .
Cu14 Cu 0.43336(14) 0.63078(13) 0.21104(12) 0.0341(6) Uani 1 1 d . . . . .
Cu15 Cu 0.56761(13) 0.59175(12) 0.25255(12) 0.0325(6) Uani 1 1 d . . . . .
Cu16 Cu 0.62314(12) 0.47579(12) 0.21428(11) 0.0272(5) Uani 1 1 d . . . . .
Cu17 Cu 0.58533(13) 0.32034(12) 0.16057(11) 0.0274(5) Uani 1 1 d . . . . .
Cu18 Cu 0.46807(13) 0.16925(12) 0.13040(11) 0.0280(6) Uani 1 1 d . . . . .
Cu19 Cu 0.34579(13) 0.05945(12) 0.15978(11) 0.0311(6) Uani 1 1 d . . . . .
Cu20 Cu 0.23448(13) 0.00824(12) 0.23969(11) 0.0300(6) Uani 1 1 d . . . . .
Cu21 Cu 0.12957(14) 0.04065(13) 0.32163(11) 0.0321(6) Uani 1 1 d . . . . .
Cu22 Cu 0.04484(16) 0.12995(14) 0.36917(13) 0.0413(7) Uani 1 1 d . . . . .
Cu23 Cu 0.01921(13) 0.15334(12) 0.21115(11) 0.0299(6) Uani 1 1 d . . . . .
Cu24 Cu 0.00250(12) 0.28923(12) 0.20077(11) 0.0295(6) Uani 1 1 d . . . . .
Cu25 Cu 0.08534(12) 0.44067(12) 0.19585(10) 0.0260(5) Uani 1 1 d . . . . .
Cu26 Cu 0.23221(13) 0.49257(12) 0.14249(10) 0.0269(5) Uani 1 1 d . . . . .
Cu27 Cu 0.38079(13) 0.47395(12) 0.12182(10) 0.0248(5) Uani 1 1 d . . . . .
Cu28 Cu 0.45758(12) 0.37813(12) 0.11676(10) 0.0263(5) Uani 1 1 d . . . . .
Cu29 Cu 0.35156(13) 0.21999(12) 0.07469(10) 0.0284(6) Uani 1 1 d . . . . .
Cu30 Cu 0.22701(14) 0.10804(12) 0.10111(11) 0.0310(6) Uani 1 1 d . . . . .
Cu31 Cu 0.11916(13) 0.07646(12) 0.19076(10) 0.0270(5) Uani 1 1 d . . . . .
P1 P 0.2506(3) 0.3243(2) 0.2248(2) 0.0246(11) Uani 1 1 d . . . . .
O1 O 0.1981(7) 0.4739(7) 0.3279(5) 0.030(3) Uani 1 1 d . . . . .
O2 O 0.3302(7) 0.5206(6) 0.2991(6) 0.032(4) Uani 1 1 d . . . . .
O3 O 0.4272(7) 0.4656(6) 0.3034(6) 0.028(3) Uani 1 1 d . . . . .
O4 O 0.4633(7) 0.3616(7) 0.2570(6) 0.028(3) Uani 1 1 d . . . . .
O5 O 0.3838(7) 0.2337(6) 0.2504(5) 0.025(3) Uani 1 1 d . . . . .
O6 O 0.2711(7) 0.1903(7) 0.3017(5) 0.027(3) Uani 1 1 d . . . . .
O7 O 0.2087(8) 0.2689(7) 0.3542(6) 0.034(3) Uani 1 1 d . . . . .
O8 O 0.1450(7) 0.3548(6) 0.3460(5) 0.025(3) Uani 1 1 d . . . . .
O9 O -0.0073(7) 0.2873(7) 0.3061(6) 0.032(3) Uani 1 1 d . . . . .
O10 O 0.0295(7) 0.4180(7) 0.3201(5) 0.026(3) Uani 1 1 d . . . . .
O11 O 0.0988(6) 0.5185(6) 0.2839(5) 0.018(3) Uani 1 1 d . . . . .
O12 O 0.2288(7) 0.5895(6) 0.2687(6) 0.033(4) Uani 1 1 d . . . . .
O13 O 0.3364(7) 0.5857(6) 0.2168(6) 0.030(3) Uani 1 1 d . . . . .
O14 O 0.4682(7) 0.5753(6) 0.2392(6) 0.026(3) Uani 1 1 d . . . . .
O15 O 0.5491(7) 0.5015(6) 0.2396(5) 0.024(3) Uani 1 1 d . . . . .
O16 O 0.5519(7) 0.3893(6) 0.1826(5) 0.025(3) Uani 1 1 d . . . . .
O17 O 0.4965(7) 0.2599(7) 0.1695(6) 0.031(3) Uani 1 1 d . . . . .
O18 O 0.3735(7) 0.1446(7) 0.1490(6) 0.032(3) Uani 1 1 d . . . . .
O19 O 0.2936(7) 0.0794(7) 0.2154(6) 0.029(3) Uani 1 1 d . . . . .
O20 O 0.1805(7) 0.0588(7) 0.2634(6) 0.029(3) Uani 1 1 d . . . . .
O21 O 0.1217(8) 0.1233(7) 0.3336(6) 0.032(3) Uani 1 1 d . . . . .
O22 O 0.0373(8) 0.1960(7) 0.3366(7) 0.038(4) Uani 1 1 d . . . . .
O23 O 0.0624(8) 0.2408(7) 0.2074(7) 0.035(4) Uani 1 1 d . . . . .
O24 O 0.0812(7) 0.3703(7) 0.2268(6) 0.026(3) Uani 1 1 d . . . . .
O25 O 0.1870(7) 0.4636(7) 0.1988(5) 0.027(3) Uani 1 1 d . . . . .
O26 O 0.2904(8) 0.4414(7) 0.1421(7) 0.043(4) Uani 1 1 d . . . . .
O27 O 0.4194(7) 0.4325(6) 0.1660(6) 0.028(3) Uani 1 1 d . . . . .
O28 O 0.3916(7) 0.3001(6) 0.1297(6) 0.027(3) Uani 1 1 d . . . . .
O29 O 0.2638(7) 0.1964(6) 0.1004(5) 0.026(3) Uani 1 1 d . . . . .
O30 O 0.2044(7) 0.1313(7) 0.1704(6) 0.032(3) Uani 1 1 d . . . . .
O31 O 0.1116(7) 0.1541(6) 0.2365(5) 0.026(3) Uani 1 1 d . . . . .
O32 O 0.3240(8) 0.3500(7) 0.2127(7) 0.042(4) Uani 1 1 d . . . . .
O33 O 0.2269(7) 0.3765(7) 0.2560(6) 0.030(3) Uani 1 1 d . . . . .
O34 O 0.1997(12) 0.2947(10) 0.1652(8) 0.068(6) Uani 1 1 d . . . . .
O35 O 0.2346(9) 0.2659(7) 0.2449(8) 0.050(5) Uani 1 1 d . . . . .
N1 N 0.1662(9) 0.5369(9) 0.4132(7) 0.029(4) Uani 1 1 d . . . . .
N2 N 0.2210(9) 0.5848(9) 0.4006(7) 0.033(4) Uani 1 1 d . . . . .
N3 N 0.3601(9) 0.6411(8) 0.3625(7) 0.033(4) Uani 1 1 d . . . . .
N4 N 0.4247(9) 0.6383(9) 0.3528(8) 0.038(5) Uani 1 1 d . . . . .
N5 N 0.5259(9) 0.5757(9) 0.3687(7) 0.033(4) Uani 1 1 d . . . . .
N6 N 0.5535(9) 0.5306(9) 0.3681(7) 0.032(4) Uani 1 1 d . . . . .
N7 N 0.5955(9) 0.4196(8) 0.3157(8) 0.033(4) Uani 1 1 d . . . . .
N8 N 0.5831(9) 0.3539(9) 0.2997(7) 0.034(4) Uani 1 1 d . . . . .
N9 N 0.4997(8) 0.2111(8) 0.2723(7) 0.028(4) Uani 1 1 d . . . . .
N10 N 0.4477(9) 0.1637(8) 0.2853(7) 0.028(4) Uani 1 1 d . . . . .
N11 N 0.3332(10) 0.1308(10) 0.3520(8) 0.039(5) Uani 1 1 d . . . . .
N12 N 0.2858(9) 0.1443(9) 0.3838(7) 0.033(4) Uani 1 1 d . . . . .
N13 N 0.2218(10) 0.2345(10) 0.4453(8) 0.039(5) Uani 1 1 d . . . . .
N14 N 0.1834(10) 0.2740(9) 0.4528(7) 0.036(4) Uani 1 1 d . . . . .
N15 N 0.0915(9) 0.3442(9) 0.4349(7) 0.032(4) Uani 1 1 d . . . . .
N16 N 0.0905(10) 0.4017(9) 0.4292(7) 0.034(4) Uani 1 1 d . . . . .
N17 N -0.1426(10) 0.2140(10) 0.3054(10) 0.051(6) Uani 1 1 d . . . . .
N18 N -0.1439(10) 0.2758(10) 0.3126(8) 0.043(5) Uani 1 1 d . . . . .
N19 N -0.0899(9) 0.4123(9) 0.3613(8) 0.032(4) Uani 1 1 d . . . . .
N20 N -0.0540(9) 0.4764(9) 0.3632(7) 0.031(4) Uani 1 1 d . . . . .
N21 N 0.0012(10) 0.5701(9) 0.3051(8) 0.037(4) Uani 1 1 d . . . . .
N22 N 0.0500(10) 0.6133(9) 0.2853(9) 0.039(5) Uani 1 1 d . . . . .
N23 N 0.1978(10) 0.6978(9) 0.2915(8) 0.038(5) Uani 1 1 d . . . . .
N24 N 0.2563(10) 0.7141(9) 0.2696(9) 0.040(5) Uani 1 1 d . . . . .
N25 N 0.3423(9) 0.6945(9) 0.1888(8) 0.037(5) Uani 1 1 d . . . . .
N26 N 0.3955(10) 0.6768(10) 0.1689(9) 0.042(5) Uani 1 1 d . . . . .
N27 N 0.5297(11) 0.6914(10) 0.2231(10) 0.053(6) Uani 1 1 d . . . . .
N28 N 0.5853(11) 0.6765(10) 0.2435(12) 0.061(7) Uani 1 1 d . . . . .
N29 N 0.6651(9) 0.6059(9) 0.2798(8) 0.037(4) Uani 1 1 d . . . . .
N30 N 0.6913(9) 0.5615(9) 0.2578(8) 0.035(4) Uani 1 1 d . . . . .
N31 N 0.6902(9) 0.4488(9) 0.1773(7) 0.030(4) Uani 1 1 d . . . . .
N32 N 0.6711(10) 0.3858(9) 0.1480(8) 0.038(5) Uani 1 1 d . . . . .
N33 N 0.6183(9) 0.2491(8) 0.1457(7) 0.029(4) Uani 1 1 d . . . . .
N34 N 0.5689(9) 0.1877(9) 0.1276(7) 0.032(4) Uani 1 1 d . . . . .
N35 N 0.4336(10) 0.0813(8) 0.0814(7) 0.031(4) Uani 1 1 d . . . . .
N36 N 0.3822(10) 0.0344(9) 0.0940(8) 0.038(5) Uani 1 1 d . . . . .
N37 N 0.3385(10) -0.0186(9) 0.1818(8) 0.039(5) Uani 1 1 d . . . . .
N38 N 0.2987(10) -0.0357(9) 0.2190(9) 0.039(5) Uani 1 1 d . . . . .
N39 N 0.1656(10) -0.0639(9) 0.2616(8) 0.036(4) Uani 1 1 d . . . . .
N40 N 0.1267(10) -0.0487(9) 0.2969(8) 0.037(5) Uani 1 1 d . . . . .
N41 N 0.0928(10) 0.0322(10) 0.3882(9) 0.043(5) Uani 1 1 d . . . . .
N42 N 0.0668(11) 0.0775(11) 0.4123(8) 0.047(5) Uani 1 1 d . . . . .
N43 N -0.0478(14) 0.1176(12) 0.3868(12) 0.073(8) Uani 1 1 d . . . . .
N44 N -0.0869(12) 0.1482(12) 0.3700(11) 0.062(7) Uani 1 1 d . . . . .
N45 N -0.0713(9) 0.1514(8) 0.1790(8) 0.036(5) Uani 1 1 d . . . . .
N46 N -0.0755(10) 0.2042(9) 0.1656(8) 0.039(5) Uani 1 1 d . . . . .
N47 N -0.0537(9) 0.3422(8) 0.1929(6) 0.025(4) Uani 1 1 d . . . . .
N48 N -0.0202(8) 0.4045(8) 0.1898(6) 0.025(4) Uani 1 1 d . . . . .
N49 N 0.0972(10) 0.5074(9) 0.1561(8) 0.037(5) Uani 1 1 d . . . . .
N50 N 0.1623(9) 0.5327(9) 0.1392(7) 0.033(4) Uani 1 1 d . . . . .
N51 N 0.2743(10) 0.5159(9) 0.0816(7) 0.035(4) Uani 1 1 d . . . . .
N52 N 0.3402(9) 0.5131(9) 0.0763(7) 0.031(4) Uani 1 1 d . . . . .
N53 N 0.4763(10) 0.5019(8) 0.1017(7) 0.031(4) Uani 1 1 d . . . . .
N54 N 0.5094(9) 0.4598(8) 0.1009(7) 0.029(4) Uani 1 1 d . . . . .
N55 N 0.4779(9) 0.3149(9) 0.0596(7) 0.030(4) Uani 1 1 d . . . . .
N56 N 0.4423(9) 0.2522(9) 0.0479(7) 0.029(4) Uani 1 1 d . . . . .
N57 N 0.3070(10) 0.1380(9) 0.0196(8) 0.037(4) Uani 1 1 d . . . . .
N58 N 0.2533(9) 0.0891(8) 0.0288(7) 0.031(4) Uani 1 1 d . . . . .
N59 N 0.1757(10) 0.0164(8) 0.1017(7) 0.034(4) Uani 1 1 d . . . . .
N60 N 0.1258(10) 0.0049(9) 0.1345(7) 0.034(4) Uani 1 1 d . . . . .
N61 N 0.0237(10) 0.0295(9) 0.2059(8) 0.037(4) Uani 1 1 d . . . . .
N62 N -0.0168(9) 0.0652(9) 0.2177(8) 0.034(4) Uani 1 1 d . . . . .
N63 N 0.1330(16) 0.2309(12) 1.0048(10) 0.072(8) Uani 1 1 d . . . . .
C1 C 0.2224(14) 0.6418(13) 0.4282(10) 0.050(7) Uani 1 1 d . . . . .
H1 H 0.2551 0.6818 0.4275 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1697(17) 0.6340(12) 0.4574(14) 0.073(11) Uani 1 1 d . . . . .
H2 H 0.1595 0.6669 0.4794 0.088 Uiso 1 1 calc R U . . .
C3 C 0.1337(14) 0.5673(13) 0.4485(11) 0.051(7) Uani 1 1 d . . . . .
H3 H 0.0952 0.5473 0.4636 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4670(11) 0.6952(10) 0.3486(10) 0.040(6) Uani 1 1 d . . . . .
H4 H 0.5128 0.7046 0.3414 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4337(12) 0.7382(12) 0.3564(11) 0.048(7) Uani 1 1 d . . . . .
H5 H 0.4519 0.7817 0.3566 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3661(12) 0.7017(11) 0.3640(10) 0.041(6) Uani 1 1 d . . . . .
H6 H 0.3301 0.7174 0.3693 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6110(12) 0.5550(12) 0.4083(9) 0.042(6) Uani 1 1 d . . . . .
H7 H 0.6400 0.5333 0.4156 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6202(14) 0.6180(13) 0.4369(11) 0.053(7) Uani 1 1 d . . . . .
H8 H 0.6538 0.6455 0.4677 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5662(12) 0.6302(10) 0.4082(11) 0.042(6) Uani 1 1 d . . . . .
H9 H 0.5599 0.6694 0.4155 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6463(13) 0.3485(12) 0.3031(13) 0.056(8) Uani 1 1 d . . . . .
H10 H 0.6536 0.3097 0.2945 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6994(14) 0.4108(13) 0.3218(13) 0.059(8) Uani 1 1 d . . . . .
H11 H 0.7484 0.4222 0.3278 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6655(14) 0.4492(11) 0.3289(11) 0.050(7) Uani 1 1 d . . . . .
H12 H 0.6885 0.4942 0.3423 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4616(11) 0.1091(11) 0.2742(11) 0.038(6) Uani 1 1 d . . . . .
H13 H 0.4341 0.0701 0.2802 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5242(11) 0.1201(11) 0.2522(10) 0.038(6) Uani 1 1 d . . . . .
H14 H 0.5457 0.0910 0.2402 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5462(11) 0.1858(11) 0.2525(9) 0.035(5) Uani 1 1 d . . . . .
H15 H 0.5869 0.2085 0.2408 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2668(14) 0.1000(12) 0.4118(10) 0.045(6) Uani 1 1 d . . . . .
H16 H 0.2353 0.0976 0.4359 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3024(16) 0.0591(14) 0.3984(11) 0.055(7) Uani 1 1 d . . . . .
H17 H 0.2992 0.0239 0.4115 0.066 Uiso 1 1 calc R U . . .
C18 C 0.3425(14) 0.0796(13) 0.3630(10) 0.048(7) Uani 1 1 d . U . . .
H18 H 0.3727 0.0608 0.3480 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1762(13) 0.2833(13) 0.5055(9) 0.042(6) Uani 1 1 d . . . . .
H19 H 0.1532 0.3088 0.5225 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2069(13) 0.2505(12) 0.5304(9) 0.043(6) Uani 1 1 d . . . . .
H20 H 0.2079 0.2484 0.5658 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2357(13) 0.2217(11) 0.4913(9) 0.037(5) Uani 1 1 d . . . . .
H21 H 0.2615 0.1965 0.4964 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0312(12) 0.4079(11) 0.4480(8) 0.033(5) Uani 1 1 d . . . . .
H22 H 0.0165 0.4422 0.4493 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0029(12) 0.3522(11) 0.4651(9) 0.036(5) Uani 1 1 d . . . . .
H23 H -0.0445 0.3424 0.4792 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0383(12) 0.3152(13) 0.4565(8) 0.041(6) Uani 1 1 d . . . . .
H24 H 0.0294 0.2760 0.4647 0.049 Uiso 1 1 calc R U . . .
C25 C -0.2118(12) 0.2649(15) 0.2945(11) 0.053(7) Uani 1 1 d . . . . .
H25 H -0.2290 0.2978 0.2965 0.063 Uiso 1 1 calc R U . . .
C26 C -0.2528(14) 0.2009(14) 0.2729(11) 0.056(7) Uani 1 1 d . . . . .
H26 H -0.3003 0.1813 0.2557 0.067 Uiso 1 1 calc R U . . .
C27 C -0.2045(15) 0.1714(13) 0.2832(15) 0.071(10) Uani 1 1 d . . . . .
H27 H -0.2165 0.1267 0.2748 0.085 Uiso 1 1 calc R U . . .
C28 C -0.0757(12) 0.5131(12) 0.4009(9) 0.040(6) Uani 1 1 d . . . . .
H28 H -0.0593 0.5583 0.4106 0.048 Uiso 1 1 calc R U . . .
C29 C -0.1271(13) 0.4727(15) 0.4235(10) 0.053(7) Uani 1 1 d . . . . .
H29 H -0.1523 0.4839 0.4498 0.064 Uiso 1 1 calc R U . . .
C30 C -0.1301(12) 0.4131(13) 0.3967(10) 0.045(6) Uani 1 1 d . . . . .
H30 H -0.1593 0.3753 0.4036 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0190(12) 0.6474(12) 0.2645(10) 0.041(6) Uani 1 1 d . . . . .
H31 H 0.0412 0.6792 0.2481 0.049 Uiso 1 1 calc R U . . .
C32 C -0.0506(13) 0.6282(12) 0.2712(11) 0.047(6) Uani 1 1 d . . . . .
H32 H -0.0845 0.6440 0.2612 0.056 Uiso 1 1 calc R U . . .
C33 C -0.0585(10) 0.5802(11) 0.2961(10) 0.039(6) Uani 1 1 d . U . . .
H33 H -0.1009 0.5572 0.3057 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2901(13) 0.7797(11) 0.2864(12) 0.048(7) Uani 1 1 d . . . . .
H34 H 0.3334 0.8034 0.2785 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2496(16) 0.8058(13) 0.3173(14) 0.065(9) Uani 1 1 d . . . . .
H35 H 0.2578 0.8494 0.3322 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1927(12) 0.7505(11) 0.3209(11) 0.044(6) Uani 1 1 d . . . . .
H36 H 0.1573 0.7515 0.3411 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4096(18) 0.6999(15) 0.1277(14) 0.072(10) Uani 1 1 d . . . . .
H37 H 0.4445 0.6958 0.1079 0.087 Uiso 1 1 calc R U . . .
C38 C 0.3651(17) 0.7312(17) 0.1180(14) 0.073(10) Uani 1 1 d . . . . .
H38 H 0.3629 0.7505 0.0904 0.087 Uiso 1 1 calc R U . . .
C39 C 0.3246(14) 0.7277(14) 0.1583(12) 0.054(7) Uani 1 1 d . . . . .
H39 H 0.2904 0.7457 0.1631 0.065 Uiso 1 1 calc R U . . .
C40 C 0.6488(18) 0.726(2) 0.245(3) 0.17(3) Uani 1 1 d . . . . .
H40 H 0.6938 0.7268 0.2550 0.203 Uiso 1 1 calc R U . . .
C41 C 0.636(2) 0.777(3) 0.228(4) 0.23(5) Uani 1 1 d . . . . .
H41 H 0.6684 0.8156 0.2255 0.277 Uiso 1 1 calc R U . . .
C42 C 0.5593(17) 0.7516(18) 0.218(2) 0.14(2) Uani 1 1 d . . . . .
H42 H 0.5330 0.7746 0.2081 0.169 Uiso 1 1 calc R U . . .
C43 C 0.7604(11) 0.5816(12) 0.2839(9) 0.036(5) Uani 1 1 d . . . . .
H43 H 0.7910 0.5602 0.2757 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7770(12) 0.6398(14) 0.3251(11) 0.053(7) Uani 1 1 d . . . . .
H44 H 0.8190 0.6637 0.3504 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7180(13) 0.6528(13) 0.3195(11) 0.054(7) Uani 1 1 d . . . . .
H45 H 0.7138 0.6899 0.3405 0.064 Uiso 1 1 calc R U . . .
C46 C 0.7179(13) 0.3823(12) 0.1163(9) 0.038(6) Uani 1 1 d . . . . .
H46 H 0.7163 0.3439 0.0929 0.046 Uiso 1 1 calc R U . . .
C47 C 0.7683(11) 0.4416(12) 0.1223(10) 0.042(6) Uani 1 1 d . . . . .
H47 H 0.8061 0.4521 0.1039 0.050 Uiso 1 1 calc R U . . .
C48 C 0.7509(11) 0.4847(11) 0.1629(10) 0.038(5) Uani 1 1 d . . . . .
H48 H 0.7764 0.5293 0.1770 0.046 Uiso 1 1 calc R U . . .
C49 C 0.6034(13) 0.1458(11) 0.1228(10) 0.040(6) Uani 1 1 d . . . . .
H49 H 0.5822 0.1006 0.1108 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6751(12) 0.1828(11) 0.1387(11) 0.047(6) Uani 1 1 d . . . . .
H50 H 0.7119 0.1679 0.1398 0.056 Uiso 1 1 calc R U . . .
C51 C 0.6810(12) 0.2451(11) 0.1524(10) 0.039(6) Uani 1 1 d . . . . .
H51 H 0.7239 0.2809 0.1650 0.047 Uiso 1 1 calc R U . . .
C52 C 0.3634(13) -0.0211(12) 0.0544(10) 0.047(6) Uani 1 1 d . . . . .
H52 H 0.3276 -0.0602 0.0538 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4043(12) -0.0132(11) 0.0141(9) 0.038(5) Uani 1 1 d . . . . .
H53 H 0.4031 -0.0437 -0.0173 0.046 Uiso 1 1 calc R U . . .
C54 C 0.4489(13) 0.0553(11) 0.0343(10) 0.038(5) Uani 1 1 d . . . . .
H54 H 0.4833 0.0779 0.0172 0.046 Uiso 1 1 calc R U . . .
C55 C 0.3182(13) -0.0797(13) 0.2364(13) 0.054(7) Uani 1 1 d . . . . .
H55 H 0.2990 -0.0982 0.2627 0.065 Uiso 1 1 calc R U . . .
C56 C 0.3687(14) -0.0939(13) 0.2110(12) 0.052(7) Uani 1 1 d . . . . .
H56 H 0.3901 -0.1226 0.2156 0.062 Uiso 1 1 calc R U . . .
C57 C 0.3812(12) -0.0518(11) 0.1743(12) 0.047(6) Uani 1 1 d . . . . .
H57 H 0.4129 -0.0489 0.1503 0.056 Uiso 1 1 calc R U . . .
C58 C 0.0812(13) -0.1050(12) 0.3046(11) 0.046(6) Uani 1 1 d . . . . .
H58 H 0.0497 -0.1087 0.3287 0.055 Uiso 1 1 calc R U . . .
C59 C 0.0913(13) -0.1541(11) 0.2702(13) 0.053(7) Uani 1 1 d . . . . .
H59 H 0.0664 -0.1984 0.2646 0.063 Uiso 1 1 calc R U . . .
C60 C 0.1447(13) -0.1263(11) 0.2453(12) 0.048(7) Uani 1 1 d . . . . .
H60 H 0.1635 -0.1489 0.2201 0.057 Uiso 1 1 calc R U . . .
C61 C 0.0644(18) 0.0756(13) 0.4642(11) 0.061(9) Uani 1 1 d . . . . .
H61 H 0.0506 0.1026 0.4900 0.073 Uiso 1 1 calc R U . . .
C62 C 0.0854(19) 0.0273(18) 0.4727(13) 0.076(10) Uani 1 1 d . . . . .
H62 H 0.0861 0.0140 0.5039 0.092 Uiso 1 1 calc R U . . .
C63 C 0.1049(14) 0.0029(14) 0.4263(12) 0.055(7) Uani 1 1 d . . . . .
H63 H 0.1237 -0.0291 0.4211 0.066 Uiso 1 1 calc R U . . .
C64 C -0.149(2) 0.132(2) 0.3856(19) 0.111(16) Uani 1 1 d . . . . .
H64 H -0.1820 0.1500 0.3804 0.133 Uiso 1 1 calc R U . . .
C65 C -0.159(3) 0.082(3) 0.411(3) 0.19(4) Uani 1 1 d . . . . .
H65 H -0.1970 0.0601 0.4257 0.228 Uiso 1 1 calc R U . . .
C66 C -0.093(2) 0.076(2) 0.408(2) 0.13(2) Uani 1 1 d . . . . .
H66 H -0.0821 0.0447 0.4205 0.153 Uiso 1 1 calc R U . . .
C67 C -0.1361(13) 0.1855(13) 0.1312(12) 0.057(8) Uani 1 1 d . . . . .
H67 H -0.1515 0.2127 0.1162 0.068 Uiso 1 1 calc R U . . .
C68 C -0.1728(15) 0.1192(12) 0.1212(12) 0.057(8) Uani 1 1 d . . . . .
H68 H -0.2172 0.0937 0.0994 0.068 Uiso 1 1 calc R U . . .
C69 C -0.1311(13) 0.0996(12) 0.1492(15) 0.069(10) Uani 1 1 d . . . . .
H69 H -0.1412 0.0566 0.1487 0.082 Uiso 1 1 calc R U . . .
C70 C -0.0663(11) 0.4338(10) 0.1977(8) 0.030(5) Uani 1 1 d . . . . .
H70 H -0.0571 0.4768 0.1986 0.036 Uiso 1 1 calc R U . . .
C71 C -0.1319(11) 0.3886(11) 0.2047(9) 0.036(5) Uani 1 1 d . . . . .
H71 H -0.1734 0.3954 0.2100 0.043 Uiso 1 1 calc R U . . .
C72 C -0.1193(11) 0.3334(10) 0.2017(9) 0.029(5) Uani 1 1 d . . . . .
H72 H -0.1520 0.2949 0.2052 0.035 Uiso 1 1 calc R U . . .
C73 C 0.1633(14) 0.5862(13) 0.1243(12) 0.052(7) Uani 1 1 d . . . . .
H73 H 0.2001 0.6125 0.1111 0.063 Uiso 1 1 calc R U . . .
C74 C 0.1007(18) 0.5954(17) 0.1321(16) 0.081(12) Uani 1 1 d . . . . .
H74 H 0.0885 0.6293 0.1268 0.097 Uiso 1 1 calc R U . . .
C75 C 0.0605(16) 0.5438(14) 0.1492(14) 0.064(9) Uani 1 1 d . . . . .
H75 H 0.0142 0.5355 0.1551 0.077 Uiso 1 1 calc R U . . .
C76 C 0.3558(12) 0.5285(13) 0.0308(10) 0.044(6) Uani 1 1 d . . . . .
H76 H 0.3974 0.5301 0.0180 0.053 Uiso 1 1 calc R U . . .
C77 C 0.3038(13) 0.5416(14) 0.0057(9) 0.049(7) Uani 1 1 d . . . . .
H77 H 0.3029 0.5546 -0.0257 0.059 Uiso 1 1 calc R U . . .
C78 C 0.2519(13) 0.5309(12) 0.0378(9) 0.042(6) Uani 1 1 d . . . . .
H78 H 0.2079 0.5338 0.0300 0.050 Uiso 1 1 calc R U . . .
C79 C 0.5787(10) 0.4928(12) 0.0975(9) 0.034(5) Uani 1 1 d . U . . .
H79 H 0.6137 0.4756 0.0951 0.041 Uiso 1 1 calc R U . . .
C80 C 0.5880(13) 0.5552(12) 0.0983(10) 0.044(6) Uani 1 1 d . . . . .
H80 H 0.6300 0.5882 0.0973 0.053 Uiso 1 1 calc R U . . .
C81 C 0.5232(12) 0.5589(11) 0.1008(9) 0.034(5) Uani 1 1 d . . . . .
H81 H 0.5133 0.5957 0.1018 0.041 Uiso 1 1 calc R U . . .
C82 C 0.4741(12) 0.2206(10) 0.0152(9) 0.035(5) Uani 1 1 d . . . . .
H82 H 0.4583 0.1757 0.0009 0.042 Uiso 1 1 calc R U . . .
C83 C 0.5360(12) 0.2675(11) 0.0063(9) 0.040(6) Uani 1 1 d . . . . .
H83 H 0.5691 0.2606 -0.0144 0.048 Uiso 1 1 calc R U . . .
C84 C 0.5354(11) 0.3246(12) 0.0352(9) 0.040(6) Uani 1 1 d . . . . .
H84 H 0.5698 0.3653 0.0380 0.048 Uiso 1 1 calc R U . . .
C85 C 0.2247(12) 0.0388(10) -0.0164(10) 0.041(6) Uani 1 1 d . . . . .
H85 H 0.1856 0.0008 -0.0199 0.049 Uiso 1 1 calc R U . . .
C86 C 0.2626(12) 0.0524(11) -0.0568(9) 0.040(6) Uani 1 1 d . . . . .
H86 H 0.2573 0.0253 -0.0912 0.048 Uiso 1 1 calc R U . . .
C87 C 0.3111(14) 0.1171(12) -0.0334(10) 0.048(7) Uani 1 1 d . . . . .
H87 H 0.3416 0.1420 -0.0516 0.057 Uiso 1 1 calc R U . . .
C88 C 0.0980(13) -0.0593(10) 0.1251(9) 0.038(5) Uani 1 1 d . . . . .
H88 H 0.0626 -0.0807 0.1421 0.045 Uiso 1 1 calc R U . . .
C89 C 0.1266(12) -0.0901(10) 0.0882(10) 0.039(6) Uani 1 1 d . . . . .
H89 H 0.1149 -0.1346 0.0745 0.047 Uiso 1 1 calc R U . . .
C90 C 0.1781(12) -0.0392(11) 0.0753(10) 0.041(6) Uani 1 1 d . . . . .
H90 H 0.2091 -0.0439 0.0518 0.049 Uiso 1 1 calc R U . . .
C91 C -0.0679(12) 0.0328(12) 0.2443(11) 0.046(6) Uani 1 1 d . . . . .
H91 H -0.1053 0.0446 0.2541 0.055 Uiso 1 1 calc R U . . .
C92 C -0.0554(13) -0.0179(13) 0.2540(11) 0.048(6) Uani 1 1 d . . . . .
H92 H -0.0793 -0.0450 0.2737 0.058 Uiso 1 1 calc R U . . .
C93 C 0.0005(15) -0.0211(12) 0.2283(12) 0.056(8) Uani 1 1 d . . . . .
H93 H 0.0196 -0.0528 0.2265 0.067 Uiso 1 1 calc R U . . .
C94 C 0.1139(14) 0.1909(12) 1.0464(12) 0.060(9) Uani 1 1 d . U . . .
H94A H 0.1476 0.1702 1.0489 0.072 Uiso 1 1 calc R U . . .
H94B H 0.1209 0.2212 1.0816 0.072 Uiso 1 1 calc R U . . .
C95 C 0.0385(18) 0.1381(16) 1.0349(15) 0.080(10) Uani 1 1 d . . . . .
H95A H 0.0045 0.1580 1.0437 0.097 Uiso 1 1 calc R U . . .
H95B H 0.0251 0.1136 0.9969 0.097 Uiso 1 1 calc R U . . .
C96 C 0.0387(15) 0.0931(15) 1.0699(12) 0.061(8) Uani 1 1 d . . . . .
H96A H 0.0725 0.0731 1.0606 0.073 Uiso 1 1 calc R U . . .
H96B H 0.0537 0.1182 1.1078 0.073 Uiso 1 1 calc R U . . .
C97 C -0.0290(16) 0.045(2) 1.0620(15) 0.119(19) Uani 1 1 d . . . . .
H97A H -0.0533 0.0575 1.0901 0.178 Uiso 1 1 calc R U . . .
H97B H -0.0248 0.0046 1.0631 0.178 Uiso 1 1 calc R U . . .
H97C H -0.0556 0.0390 1.0274 0.178 Uiso 1 1 calc R U . . .
C98 C 0.1193(19) 0.1885(16) 0.9486(11) 0.069(9) Uani 1 1 d . . . . .
H98A H 0.0682 0.1654 0.9373 0.083 Uiso 1 1 calc R U . . .
H98B H 0.1347 0.2166 0.9255 0.083 Uiso 1 1 calc R U . . .
C99 C 0.1507(18) 0.1420(15) 0.9377(14) 0.071(9) Uani 1 1 d . . . . .
H99A H 0.1295 0.1089 0.9554 0.085 Uiso 1 1 calc R U . . .
H99B H 0.2011 0.1632 0.9533 0.085 Uiso 1 1 calc R U . . .
C100 C 0.1421(17) 0.1094(13) 0.8779(12) 0.063(8) Uani 1 1 d . . . . .
H10A H 0.1485 0.0687 0.8737 0.076 Uiso 1 1 calc R U . . .
H10B H 0.0939 0.0993 0.8602 0.076 Uiso 1 1 calc R U . . .
C101 C 0.1938(16) 0.1504(14) 0.8500(12) 0.062(8) Uani 1 1 d . . . . .
H10C H 0.1868 0.1903 0.8530 0.093 Uiso 1 1 calc R U . . .
H10D H 0.1858 0.1271 0.8124 0.093 Uiso 1 1 calc R U . . .
H10E H 0.2416 0.1600 0.8667 0.093 Uiso 1 1 calc R U . . .
C102 C 0.204(2) 0.2697(19) 1.0209(11) 0.078(11) Uani 1 1 d . . . . .
H10F H 0.2306 0.2416 1.0134 0.093 Uiso 1 1 calc R U . . .
H10G H 0.2133 0.2879 1.0599 0.093 Uiso 1 1 calc R U . . .
C103 C 0.238(2) 0.3284(15) 0.9956(14) 0.091(14) Uani 1 1 d . . . . .
H10H H 0.2160 0.3146 0.9576 0.109 Uiso 1 1 calc R U . . .
H10I H 0.2258 0.3645 1.0136 0.109 Uiso 1 1 calc R U . . .
C104 C 0.317(3) 0.3514(16) 1.0004(14) 0.15(3) Uani 1 1 d . . . . .
H10J H 0.3345 0.3933 0.9932 0.174 Uiso 1 1 calc R U . . .
H10K H 0.3381 0.3573 1.0372 0.174 Uiso 1 1 calc R U . . .
C105 C 0.339(3) 0.3062(17) 0.9632(13) 0.15(3) Uani 1 1 d . . . . .
H10L H 0.3375 0.3149 0.9286 0.218 Uiso 1 1 calc R U . . .
H10M H 0.3064 0.2624 0.9589 0.218 Uiso 1 1 calc R U . . .
H10N H 0.3859 0.3116 0.9774 0.218 Uiso 1 1 calc R U . . .
C106 C 0.0869(18) 0.2703(15) 1.0071(12) 0.067(9) Uani 1 1 d D . . . .
H10O H 0.0380 0.2404 0.9923 0.081 Uiso 1 1 calc R U . . .
H10P H 0.1009 0.2979 0.9835 0.081 Uiso 1 1 calc R U . . .
C107 C 0.089(2) 0.3147(19) 1.0646(12) 0.103(16) Uani 1 1 d D . . . .
C108 C 0.020(3) 0.329(4) 1.062(4) 0.09(3) Uiso 0.5 1 d D . P A 1
C109 C 0.035(5) 0.390(3) 1.041(3) 0.12(2) Uiso 0.5 1 d D . P A 1
C908 C 0.036(3) 0.348(3) 1.060(2) 0.047(14) Uiso 0.5 1 d D . P A 2
C909 C 0.054(5) 0.386(4) 1.018(4) 0.12(2) Uiso 0.5 1 d D . P A 2
N64 N 0.556(2) 0.322(2) 0.4536(16) 0.056(13) Uiso 0.5 1 d D . P B 3
C110 C 0.495(3) 0.306(4) 0.412(2) 0.07(2) Uiso 0.5 1 d D . P B 3
C111 C 0.457(4) 0.352(4) 0.435(3) 0.10(2) Uiso 0.5 1 d D . P B 3
C112 C 0.404(4) 0.354(4) 0.390(3) 0.08(2) Uiso 0.5 1 d D . P B 3
C113 C 0.367(6) 0.399(5) 0.414(4) 0.13(4) Uiso 0.5 1 d D . P B 3
C114 C 0.528(4) 0.287(3) 0.492(3) 0.10(2) Uiso 0.5 1 d D . P B 3
C115 C 0.532(5) 0.226(3) 0.506(4) 0.11(3) Uiso 0.5 1 d D . P B 3
C116 C 0.480(3) 0.163(4) 0.515(4) 0.11(3) Uiso 0.5 1 d D . P B 3
C117 C 0.524(4) 0.123(3) 0.527(3) 0.10(2) Uiso 0.5 1 d D . P B 3
C118 C 0.586(3) 0.283(4) 0.417(2) 0.08(2) Uiso 0.5 1 d D . P B 3
C119 C 0.640(3) 0.259(3) 0.4412(19) 0.070(17) Uiso 0.5 1 d D . P B 3
C120 C 0.681(4) 0.240(4) 0.398(3) 0.10(3) Uiso 0.5 1 d D . P B 3
C121 C 0.704(4) 0.187(3) 0.411(3) 0.09(2) Uiso 0.5 1 d D . P B 3
C122 C 0.615(3) 0.381(3) 0.487(2) 0.063(16) Uiso 0.5 1 d D . P B 3
C123 C 0.644(3) 0.406(3) 0.440(2) 0.077(19) Uiso 0.5 1 d D . P B 3
C124 C 0.720(4) 0.457(4) 0.463(4) 0.14(3) Uiso 0.5 1 d D . P B 3
C125 C 0.739(6) 0.527(5) 0.499(4) 0.14(3) Uiso 0.5 1 d D . P B 3
N964 N 0.547(2) 0.295(2) 0.4534(17) 0.057(13) Uiso 0.5 1 d D . P C 4
C910 C 0.512(4) 0.323(5) 0.421(4) 0.14(5) Uiso 0.5 1 d D . P C 4
C911 C 0.441(3) 0.310(3) 0.443(3) 0.073(18) Uiso 0.5 1 d D . P C 4
C912 C 0.454(7) 0.383(3) 0.455(4) 0.15(5) Uiso 0.5 1 d D . P C 4
C913 C 0.419(7) 0.394(5) 0.405(5) 0.16(5) Uiso 0.5 1 d D . P C 4
C914 C 0.501(3) 0.248(3) 0.478(2) 0.08(2) Uiso 0.5 1 d D . P C 4
C915 C 0.473(4) 0.174(3) 0.458(2) 0.09(2) Uiso 0.5 1 d D . P C 4
C916 C 0.455(4) 0.140(4) 0.503(3) 0.08(2) Uiso 0.5 1 d D . P C 4
C917 C 0.409(7) 0.170(7) 0.536(4) 0.20(6) Uiso 0.5 1 d D . P C 4
C918 C 0.584(4) 0.257(3) 0.423(3) 0.08(2) Uiso 0.5 1 d D . P C 4
C919 C 0.624(6) 0.218(8) 0.395(4) 0.28(10) Uiso 0.5 1 d D . P C 4
C920 C 0.677(7) 0.212(10) 0.438(7) 0.39(16) Uiso 0.5 1 d D . P C 4
C921 C 0.749(4) 0.228(5) 0.420(4) 0.12(3) Uiso 0.5 1 d D . P C 4
C922 C 0.595(3) 0.353(2) 0.4950(19) 0.050(13) Uiso 0.5 1 d D . P C 4
C923 C 0.642(4) 0.416(3) 0.483(4) 0.11(3) Uiso 0.5 1 d D . P C 4
C924 C 0.704(3) 0.483(3) 0.498(3) 0.09(2) Uiso 0.5 1 d D . P C 4
C925 C 0.682(6) 0.531(5) 0.537(4) 0.13(3) Uiso 0.5 1 d D . P C 4
C126 C 0.279(3) 0.015(2) 0.7938(19) 0.110(14) Uiso 1 1 d . . . . .
C127 C 0.352(3) 0.043(3) 0.821(2) 0.123(16) Uiso 1 1 d . . . . .
C128 C 0.392(3) 0.111(3) 0.840(2) 0.116(15) Uiso 1 1 d . . . . .
C129 C 0.456(2) 0.136(2) 0.8760(18) 0.098(12) Uiso 1 1 d . . . . .
C130 C 0.486(2) 0.1007(19) 0.8917(15) 0.082(10) Uiso 1 1 d . . . . .
C131 C 0.446(3) 0.035(3) 0.888(2) 0.129(17) Uiso 1 1 d . . . . .
C132 C 0.385(3) 0.002(2) 0.846(2) 0.112(15) Uiso 1 1 d . . . . .
C133 C 0.692(2) 0.085(3) 0.519(3) 0.22(3) Uiso 1 1 d D . . . .
C134 C 0.769(2) 0.099(2) 0.544(3) 0.17(2) Uiso 1 1 d D . . . .
C135 C 0.8180(19) 0.166(2) 0.539(2) 0.141(19) Uiso 1 1 d D . . . .
C136 C 0.8950(18) 0.1782(19) 0.561(2) 0.135(18) Uiso 1 1 d D . . . .
C137 C 0.944(2) 0.248(2) 0.565(3) 0.18(3) Uiso 1 1 d D . . . .
C138 C 1.0212(19) 0.257(2) 0.587(2) 0.15(2) Uiso 1 1 d D . . . .
C139 C 0.773(3) 0.685(3) 0.194(3) 0.19(3) Uiso 1 1 d D . . . .
C140 C 0.832(3) 0.681(2) 0.1635(19) 0.140(19) Uiso 1 1 d D . . . .
C141 C 0.822(2) 0.628(2) 0.1191(17) 0.111(14) Uiso 1 1 d D . . . .
C142 C 0.881(3) 0.621(3) 0.101(3) 0.16(2) Uiso 1 1 d D . . . .
C143 C 0.948(3) 0.671(3) 0.119(3) 0.20(3) Uiso 1 1 d D . . . .
C144 C 0.957(2) 0.728(3) 0.158(3) 0.19(3) Uiso 1 1 d D . . . .
C145 C 0.898(3) 0.734(3) 0.179(3) 0.19(3) Uiso 1 1 d D . . . .
C146 C 0.825(2) 0.233(2) 0.8810(17) 0.104(13) Uiso 1 1 d D . . . .
C147 C 0.814(3) 0.249(3) 0.9383(19) 0.14(2) Uiso 1 1 d D . . . .
C148 C 0.762(3) 0.194(3) 0.944(2) 0.139(19) Uiso 1 1 d D . . . .
C149 C 0.736(3) 0.204(3) 0.993(2) 0.18(3) Uiso 1 1 d D . . . .
C150 C 0.780(3) 0.259(3) 1.0330(16) 0.130(17) Uiso 1 1 d D . . . .
C151 C 0.833(3) 0.310(2) 1.023(2) 0.14(2) Uiso 1 1 d D . . . .
C152 C 0.844(5) 0.313(3) 0.971(2) 0.23(4) Uiso 1 1 d D . . . .
C153 C 0.345(4) 0.161(7) 0.627(7) 0.45(9) Uiso 1 1 d D . . . .
C154 C 0.280(5) 0.097(5) 0.601(5) 0.42(9) Uiso 1 1 d D . . . .
C155 C 0.212(4) 0.112(4) 0.599(2) 0.23(4) Uiso 1 1 d D . . . .
C156 C 0.193(4) 0.121(4) 0.656(3) 0.23(4) Uiso 1 1 d D . . . .
C157 C 0.141(4) 0.157(4) 0.660(3) 0.31(6) Uiso 1 1 d D . . . .
C158 C 0.074(4) 0.115(5) 0.616(4) 0.26(4) Uiso 1 1 d D . . . .
C159 C 0.455(4) 0.980(4) 0.377(4) 0.11(3) Uiso 0.5 1 d D . P D 5
C160 C 0.529(4) 0.977(4) 0.374(3) 0.64(18) Uiso 0.5 1 d D . P D 5
C161 C 0.577(5) 1.041(3) 0.364(4) 0.18(5) Uiso 0.5 1 d D . P D 5
C162 C 0.616(4) 1.022(4) 0.318(4) 0.11(3) Uiso 0.5 1 d D . P D 5
C163 C 0.579(8) 0.948(4) 0.292(6) 0.36(15) Uiso 0.5 1 d D . P D 5
C164 C 0.521(5) 0.921(3) 0.324(4) 0.14(3) Uiso 0.5 1 d D . P D 5
C165 C 0.456(6) 0.979(7) 0.413(5) 0.18(6) Uiso 0.5 1 d D . P E 6
C166 C 0.492(4) 0.943(4) 0.374(4) 0.64(18) Uiso 0.5 1 d D . P E 6
C167 C 0.490(6) 0.965(7) 0.322(3) 0.19(6) Uiso 0.5 1 d D . P E 6
C168 C 0.568(7) 0.996(7) 0.314(4) 0.20(6) Uiso 0.5 1 d D . P E 6
C169 C 0.617(5) 0.987(9) 0.359(6) 0.38(15) Uiso 0.5 1 d D . P E 6
C170 C 0.570(5) 0.965(5) 0.400(3) 0.14(3) Uiso 0.5 1 d D . P E 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 Cu1 N16 174.2(7) . .
O1 Cu1 O8 89.4(6) . .
N16 Cu1 O8 85.3(6) . .
O1 Cu1 N1 83.5(6) . .
N16 Cu1 N1 101.3(7) . .
O8 Cu1 N1 166.9(6) . .
O1 Cu2 O2 90.3(5) . .
O1 Cu2 N3 174.9(7) . .
O2 Cu2 N3 85.5(6) . .
O1 Cu2 N2 84.1(6) . .
O2 Cu2 N2 168.2(7) . .
N3 Cu2 N2 99.4(7) . .
O3 Cu3 O2 91.0(6) . .
O3 Cu3 N5 87.2(7) . .
O2 Cu3 N5 170.1(7) . .
O3 Cu3 N4 176.7(7) . .
O2 Cu3 N4 85.7(7) . .
N5 Cu3 N4 96.0(8) . .
O3 Cu4 O4 90.9(6) . .
O3 Cu4 N6 85.3(6) . .
O4 Cu4 N6 172.2(7) . .
O3 Cu4 N7 173.8(7) . .
O4 Cu4 N7 84.8(6) . .
N6 Cu4 N7 98.4(7) . .
O3 Cu4 O15 88.9(5) . .
O4 Cu4 O15 93.8(5) . .
N6 Cu4 O15 93.0(6) . .
N7 Cu4 O15 95.8(6) . .
O4 Cu5 O5 91.6(6) . .
O4 Cu5 N9 176.6(6) . .
O5 Cu5 N9 85.0(6) . .
O4 Cu5 N8 86.1(7) . .
O5 Cu5 N8 165.3(7) . .
N9 Cu5 N8 97.3(7) . .
O6 Cu6 O5 90.7(6) . .
O6 Cu6 N11 84.8(7) . .
O5 Cu6 N11 167.6(7) . .
O6 Cu6 N10 175.5(6) . .
O5 Cu6 N10 85.0(6) . .
N11 Cu6 N10 99.2(7) . .
O7 Cu7 O6 90.6(6) . .
O7 Cu7 N12 173.0(7) . .
O6 Cu7 N12 83.6(6) . .
O7 Cu7 N13 86.4(7) . .
O6 Cu7 N13 172.3(7) . .
N12 Cu7 N13 98.8(8) . .
O7 Cu8 O8 92.6(6) . .
O7 Cu8 N14 86.5(7) . .
O8 Cu8 N14 171.7(7) . .
O7 Cu8 N15 172.4(7) . .
O8 Cu8 N15 85.6(6) . .
N14 Cu8 N15 96.3(7) . .
O9 Cu9 O22 94.9(6) . .
O9 Cu9 N44 166.8(9) . .
O22 Cu9 N44 87.8(8) . .
O9 Cu9 N17 86.7(7) . .
O22 Cu9 N17 166.9(8) . .
N44 Cu9 N17 93.6(9) . .
O10 Cu10 O9 91.2(6) . .
O10 Cu10 N18 166.1(7) . .
O9 Cu10 N18 89.6(8) . .
O10 Cu10 N19 89.1(6) . .
O9 Cu10 N19 167.4(7) . .
N18 Cu10 N19 93.1(8) . .
O10 Cu11 O11 89.3(5) . .
O10 Cu11 N21 171.4(7) . .
O11 Cu11 N21 88.6(6) . .
O10 Cu11 N20 88.2(7) . .
O11 Cu11 N20 171.6(6) . .
N21 Cu11 N20 95.1(7) . .
O11 Cu12 O12 89.3(5) . .
O11 Cu12 N23 170.8(8) . .
O12 Cu12 N23 88.0(6) . .
O11 Cu12 N22 87.9(6) . .
O12 Cu12 N22 172.1(8) . .
N23 Cu12 N22 95.9(7) . .
O12 Cu13 O13 89.5(6) . .
O12 Cu13 N24 89.0(7) . .
O13 Cu13 N24 169.9(8) . .
O12 Cu13 N25 167.6(8) . .
O13 Cu13 N25 88.6(7) . .
N24 Cu13 N25 95.0(8) . .
O14 Cu14 N27 88.3(7) . .
O14 Cu14 O13 94.3(6) . .
N27 Cu14 O13 164.5(9) . .
O14 Cu14 N26 169.4(8) . .
N27 Cu14 N26 94.0(8) . .
O13 Cu14 N26 86.2(7) . .
O15 Cu15 O14 92.1(6) . .
O15 Cu15 N28 163.4(10) . .
O14 Cu15 N28 87.5(7) . .
O15 Cu15 N29 85.7(7) . .
O14 Cu15 N29 168.8(7) . .
N28 Cu15 N29 97.7(9) . .
O15 Cu16 N31 170.7(7) . .
O15 Cu16 O16 87.8(6) . .
N31 Cu16 O16 89.0(7) . .
O15 Cu16 N30 87.6(6) . .
N31 Cu16 N30 96.7(7) . .
O16 Cu16 N30 170.5(7) . .
O16 Cu17 O17 89.0(6) . .
O16 Cu17 N33 174.0(7) . .
O17 Cu17 N33 88.1(6) . .
O16 Cu17 N32 87.2(6) . .
O17 Cu17 N32 174.7(7) . .
N33 Cu17 N32 96.1(7) . .
O17 Cu18 O18 93.7(6) . .
O17 Cu18 N35 171.1(7) . .
O18 Cu18 N35 86.1(7) . .
O17 Cu18 N34 87.4(7) . .
O18 Cu18 N34 165.7(7) . .
N35 Cu18 N34 95.0(7) . .
O18 Cu19 O19 93.1(6) . .
O18 Cu19 N36 86.5(7) . .
O19 Cu19 N36 169.3(7) . .
O18 Cu19 N37 167.0(7) . .
O19 Cu19 N37 88.0(7) . .
N36 Cu19 N37 94.7(8) . .
O20 Cu20 O19 88.0(6) . .
O20 Cu20 N38 174.1(7) . .
O19 Cu20 N38 87.9(7) . .
O20 Cu20 N39 88.1(7) . .
O19 Cu20 N39 174.6(7) . .
N38 Cu20 N39 96.2(8) . .
O21 Cu21 O20 88.8(6) . .
O21 Cu21 N41 89.0(7) . .
O20 Cu21 N41 170.7(8) . .
O21 Cu21 N40 169.9(8) . .
O20 Cu21 N40 87.2(7) . .
N41 Cu21 N40 96.4(8) . .
O21 Cu22 N43 163.9(11) . .
O21 Cu22 O22 92.1(6) . .
N43 Cu22 O22 88.2(8) . .
O21 Cu22 N42 86.8(7) . .
N43 Cu22 N42 95.9(10) . .
O22 Cu22 N42 169.0(8) . .
O23 Cu23 O31 90.7(6) . .
O23 Cu23 N45 88.1(7) . .
O31 Cu23 N45 174.7(7) . .
O23 Cu23 N62 175.2(7) . .
O31 Cu23 N62 84.5(7) . .
N45 Cu23 N62 96.7(8) . .
O24 Cu24 O23 92.3(6) . .
O24 Cu24 N47 85.0(6) . .
O23 Cu24 N47 176.7(7) . .
O24 Cu24 N46 173.3(8) . .
O23 Cu24 N46 86.5(7) . .
N47 Cu24 N46 96.0(7) . .
O24 Cu25 O25 89.7(6) . .
O24 Cu25 N49 171.3(7) . .
O25 Cu25 N49 84.8(6) . .
O24 Cu25 N48 84.2(6) . .
O25 Cu25 N48 172.1(6) . .
N49 Cu25 N48 100.6(7) . .
O25 Cu26 O26 92.8(6) . .
O25 Cu26 N51 175.9(7) . .
O26 Cu26 N51 85.9(7) . .
O25 Cu26 N50 84.0(6) . .
O26 Cu26 N50 172.1(8) . .
N51 Cu26 N50 96.7(7) . .
O26 Cu27 O27 91.3(6) . .
O26 Cu27 N52 87.9(7) . .
O27 Cu27 N52 178.4(7) . .
O26 Cu27 N53 175.5(7) . .
O27 Cu27 N53 84.6(7) . .
N52 Cu27 N53 96.1(7) . .
O28 Cu28 N54 170.2(7) . .
O28 Cu28 O27 90.6(6) . .
N54 Cu28 O27 83.4(6) . .
O28 Cu28 N55 83.9(6) . .
N54 Cu28 N55 100.9(7) . .
O27 Cu28 N55 169.5(7) . .
O28 Cu28 O16 93.8(5) . .
N54 Cu28 O16 94.5(6) . .
O27 Cu28 O16 95.7(5) . .
N55 Cu28 O16 93.5(6) . .
O28 Cu29 O29 92.1(6) . .
O28 Cu29 N57 177.6(7) . .
O29 Cu29 N57 85.5(7) . .
O28 Cu29 N56 84.7(6) . .
O29 Cu29 N56 174.8(7) . .
N57 Cu29 N56 97.7(7) . .
O30 Cu30 O29 91.4(6) . .
O30 Cu30 N58 176.7(7) . .
O29 Cu30 N58 85.3(6) . .
O30 Cu30 N59 85.5(7) . .
O29 Cu30 N59 172.3(7) . .
N58 Cu30 N59 97.9(7) . .
O30 Cu31 O31 89.9(6) . .
O30 Cu31 N60 85.0(6) . .
O31 Cu31 N60 170.2(7) . .
O30 Cu31 N61 169.7(7) . .
O31 Cu31 N61 84.8(7) . .
N60 Cu31 N61 99.0(8) . .
O30 Cu31 O20 95.7(6) . .
O31 Cu31 O20 93.4(5) . .
N60 Cu31 O20 95.4(6) . .
N61 Cu31 O20 93.4(7) . .
O35 P1 O32 114.2(9) . .
O35 P1 O33 115.0(9) . .
O32 P1 O33 114.5(8) . .
O35 P1 O34 102.4(12) . .
O32 P1 O34 103.5(11) . .
O33 P1 O34 105.3(9) . .
Cu1 O1 Cu2 124.6(7) . .
Cu3 O2 Cu2 115.3(7) . .
Cu3 O3 Cu4 122.1(7) . .
Cu5 O4 Cu4 120.5(7) . .
Cu5 O5 Cu6 115.0(7) . .
Cu6 O6 Cu7 121.1(7) . .
Cu8 O7 Cu7 124.8(8) . .
Cu8 O8 Cu1 115.0(6) . .
Cu9 O9 Cu10 112.7(7) . .
Cu11 O10 Cu10 117.0(6) . .
Cu12 O11 Cu11 118.7(6) . .
Cu13 O12 Cu12 115.7(7) . .
Cu14 O13 Cu13 109.9(7) . .
Cu14 O14 Cu15 121.8(7) . .
Cu15 O15 Cu16 115.0(6) . .
Cu15 O15 Cu4 120.3(6) . .
Cu16 O15 Cu4 105.9(6) . .
Cu17 O16 Cu16 116.9(7) . .
Cu17 O16 Cu28 110.9(6) . .
Cu16 O16 Cu28 116.6(6) . .
Cu17 O17 Cu18 117.5(6) . .
Cu19 O18 Cu18 109.0(6) . .
Cu19 O19 Cu20 117.5(7) . .
Cu20 O20 Cu21 117.3(7) . .
Cu20 O20 Cu31 112.3(6) . .
Cu21 O20 Cu31 116.7(6) . .
Cu21 O21 Cu22 114.4(7) . .
Cu9 O22 Cu22 121.6(8) . .
Cu23 O23 Cu24 118.8(7) . .
Cu24 O24 Cu25 119.7(7) . .
Cu26 O25 Cu25 121.1(7) . .
Cu27 O26 Cu26 117.1(7) . .
Cu27 O27 Cu28 105.3(7) . .
Cu29 O28 Cu28 121.5(7) . .
Cu30 O29 Cu29 112.7(7) . .
Cu30 O30 Cu31 122.0(7) . .
Cu23 O31 Cu31 107.4(6) . .
C3 N1 N2 107.8(18) . .
C3 N1 Cu1 131.3(16) . .
N2 N1 Cu1 120.8(12) . .
C1 N2 N1 107.6(18) . .
C1 N2 Cu2 133.0(17) . .
N1 N2 Cu2 119.2(13) . .
C6 N3 N4 105.6(18) . .
C6 N3 Cu2 131.1(15) . .
N4 N3 Cu2 118.6(13) . .
C4 N4 N3 109.3(18) . .
C4 N4 Cu3 130.5(15) . .
N3 N4 Cu3 117.7(13) . .
N6 N5 C9 109.0(18) . .
N6 N5 Cu3 120.0(14) . .
C9 N5 Cu3 129.4(15) . .
N5 N6 C7 109.0(19) . .
N5 N6 Cu4 119.1(13) . .
C7 N6 Cu4 131.6(16) . .
C12 N7 N8 104.6(17) . .
C12 N7 Cu4 135.8(16) . .
N8 N7 Cu4 119.4(13) . .
C10 N8 N7 107.7(18) . .
C10 N8 Cu5 131.8(16) . .
N7 N8 Cu5 119.4(12) . .
C15 N9 N10 107.9(17) . .
C15 N9 Cu5 130.0(15) . .
N10 N9 Cu5 119.6(12) . .
C13 N10 N9 108.9(16) . .
C13 N10 Cu6 129.5(14) . .
N9 N10 Cu6 118.7(12) . .
C18 N11 N12 105.9(18) . .
C18 N11 Cu6 133.6(16) . .
N12 N11 Cu6 119.2(13) . .
C16 N12 N11 108.3(18) . .
C16 N12 Cu7 129.9(16) . .
N11 N12 Cu7 120.2(13) . .
C21 N13 N14 108.9(18) . .
C21 N13 Cu7 133.4(16) . .
N14 N13 Cu7 117.7(14) . .
C19 N14 N13 104.5(18) . .
C19 N14 Cu8 132.6(15) . .
N13 N14 Cu8 122.7(14) . .
C24 N15 N16 111.3(19) . .
C24 N15 Cu8 130.0(17) . .
N16 N15 Cu8 117.3(13) . .
N15 N16 C22 106.7(17) . .
N15 N16 Cu1 120.0(12) . .
C22 N16 Cu1 129.3(15) . .
C27 N17 N18 109(2) . .
C27 N17 Cu9 135(2) . .
N18 N17 Cu9 115.5(15) . .
C25 N18 N17 105(2) . .
C25 N18 Cu10 135(2) . .
N17 N18 Cu10 117.1(14) . .
C30 N19 N20 105.9(19) . .
C30 N19 Cu10 133.4(17) . .
N20 N19 Cu10 117.8(12) . .
C28 N20 N19 107.6(18) . .
C28 N20 Cu11 133.7(17) . .
N19 N20 Cu11 118.5(12) . .
C33 N21 N22 105.1(18) . .
C33 N21 Cu11 131.8(16) . .
N22 N21 Cu11 120.0(13) . .
C31 N22 N21 109.3(18) . .
C31 N22 Cu12 132.4(16) . .
N21 N22 Cu12 117.5(13) . .
C36 N23 N24 109.5(18) . .
C36 N23 Cu12 131.7(15) . .
N24 N23 Cu12 118.4(13) . .
N23 N24 C34 108.3(18) . .
N23 N24 Cu13 119.8(14) . .
C34 N24 Cu13 129.9(16) . .
C39 N25 N26 107.8(19) . .
C39 N25 Cu13 132.0(15) . .
N26 N25 Cu13 117.1(14) . .
C37 N26 N25 108(2) . .
C37 N26 Cu14 137.3(18) . .
N25 N26 Cu14 114.4(15) . .
C42 N27 N28 107(2) . .
C42 N27 Cu14 133(2) . .
N28 N27 Cu14 120.1(15) . .
C40 N28 N27 108(3) . .
C40 N28 Cu15 130(2) . .
N27 N28 Cu15 120.6(15) . .
N30 N29 C45 106.4(19) . .
N30 N29 Cu15 119.0(14) . .
C45 N29 Cu15 134.5(17) . .
N29 N30 C43 108.4(18) . .
N29 N30 Cu16 117.5(13) . .
C43 N30 Cu16 131.3(15) . .
N32 N31 C48 107.4(17) . .
N32 N31 Cu16 120.1(13) . .
C48 N31 Cu16 130.3(15) . .
C46 N32 N31 108.9(18) . .
C46 N32 Cu17 133.5(16) . .
N31 N32 Cu17 117.6(12) . .
C51 N33 N34 107.3(17) . .
C51 N33 Cu17 134.4(15) . .
N34 N33 Cu17 118.1(12) . .
N33 N34 C49 108.3(17) . .
N33 N34 Cu18 121.1(12) . .
C49 N34 Cu18 128.4(16) . .
C54 N35 N36 108.5(18) . .
C54 N35 Cu18 133.6(16) . .
N36 N35 Cu18 117.8(13) . .
C52 N36 N35 108.9(19) . .
C52 N36 Cu19 133.4(17) . .
N35 N36 Cu19 117.5(13) . .
C57 N37 N38 110(2) . .
C57 N37 Cu19 127.5(17) . .
N38 N37 Cu19 120.6(13) . .
N37 N38 C55 107.1(18) . .
N37 N38 Cu20 118.5(14) . .
C55 N38 Cu20 134.2(17) . .
C60 N39 N40 108.6(19) . .
C60 N39 Cu20 133.4(18) . .
N40 N39 Cu20 117.7(14) . .
N39 N40 C58 108.3(19) . .
N39 N40 Cu21 121.4(14) . .
C58 N40 Cu21 129.7(16) . .
C63 N41 N42 107(2) . .
C63 N41 Cu21 133.0(19) . .
N42 N41 Cu21 117.3(14) . .
C61 N42 N41 108(2) . .
C61 N42 Cu22 134.5(19) . .
N41 N42 Cu22 117.7(14) . .
N44 N43 C66 103(2) . .
N44 N43 Cu22 121.8(16) . .
C66 N43 Cu22 135(2) . .
C64 N44 N43 111(3) . .
C64 N44 Cu9 128(2) . .
N43 N44 Cu9 120.3(16) . .
N46 N45 C69 105.5(19) . .
N46 N45 Cu23 120.7(14) . .
C69 N45 Cu23 129.9(16) . .
C67 N46 N45 109(2) . .
C67 N46 Cu24 133.6(18) . .
N45 N46 Cu24 117.5(13) . .
C72 N47 N48 109.2(16) . .
C72 N47 Cu24 129.3(14) . .
N48 N47 Cu24 119.8(12) . .
C70 N48 N47 107.0(16) . .
C70 N48 Cu25 131.3(15) . .
N47 N48 Cu25 119.0(12) . .
C75 N49 N50 107.7(18) . .
C75 N49 Cu25 133.0(16) . .
N50 N49 Cu25 118.1(13) . .
C73 N50 N49 106.8(17) . .
C73 N50 Cu26 132.5(15) . .
N49 N50 Cu26 120.7(13) . .
C78 N51 N52 106.6(17) . .
C78 N51 Cu26 134.7(16) . .
N52 N51 Cu26 118.6(13) . .
C76 N52 N51 107.1(17) . .
C76 N52 Cu27 132.2(15) . .
N51 N52 Cu27 119.4(13) . .
C81 N53 N54 109.2(18) . .
C81 N53 Cu27 133.6(16) . .
N54 N53 Cu27 115.0(12) . .
N53 N54 C79 106.2(17) . .
N53 N54 Cu28 117.5(12) . .
C79 N54 Cu28 135.2(15) . .
N56 N55 C84 107.8(17) . .
N56 N55 Cu28 122.0(13) . .
C84 N55 Cu28 129.0(15) . .
N55 N56 C82 109.8(17) . .
N55 N56 Cu29 118.8(12) . .
C82 N56 Cu29 131.3(15) . .
N58 N57 C87 105.7(18) . .
N58 N57 Cu29 120.0(13) . .
C87 N57 Cu29 133.8(16) . .
C85 N58 N57 110.6(17) . .
C85 N58 Cu30 133.3(15) . .
N57 N58 Cu30 115.7(13) . .
C90 N59 N60 109.2(18) . .
C90 N59 Cu30 132.9(16) . .
N60 N59 Cu30 117.9(13) . .
C88 N60 N59 105.2(18) . .
C88 N60 Cu31 132.3(16) . .
N59 N60 Cu31 121.4(13) . .
N62 N61 C93 107.4(19) . .
N62 N61 Cu31 115.8(13) . .
C93 N61 Cu31 130.9(18) . .
N61 N62 C91 106.8(18) . .
N61 N62 Cu23 117.6(13) . .
C91 N62 Cu23 133.6(16) . .
C102 N63 C98 110(3) . .
C102 N63 C106 112(3) . .
C98 N63 C106 109(2) . .
C102 N63 C94 106(2) . .
C98 N63 C94 112(2) . .
C106 N63 C94 107(3) . .
N2 C1 C2 111(2) . .
C1 C2 C3 107(2) . .
N1 C3 C2 107(2) . .
N4 C4 C5 110(2) . .
C4 C5 C6 104(2) . .
N3 C6 C5 111(2) . .
N6 C7 C8 109(2) . .
C7 C8 C9 104(2) . .
N5 C9 C8 108.6(19) . .
N8 C10 C11 108(2) . .
C12 C11 C10 105(2) . .
C11 C12 N7 115(2) . .
N10 C13 C14 109.6(19) . .
C15 C14 C13 103.4(18) . .
N9 C15 C14 110.1(19) . .
N12 C16 C17 108(2) . .
C18 C17 C16 107(2) . .
C17 C18 N11 111(2) . .
N14 C19 C20 112(2) . .
C19 C20 C21 104(2) . .
N13 C21 C20 111(2) . .
N16 C22 C23 107.0(19) . .
C24 C23 C22 106.2(19) . .
N15 C24 C23 109(2) . .
N18 C25 C26 113(3) . .
C25 C26 C27 102(2) . .
N17 C27 C26 111(3) . .
N20 C28 C29 109(2) . .
C30 C29 C28 102(2) . .
N19 C30 C29 115(3) . .
N22 C31 C32 109(2) . .
C33 C32 C31 104(2) . .
N21 C33 C32 113(2) . .
N24 C34 C35 109(2) . .
C34 C35 C36 104(2) . .
N23 C36 C35 109(2) . .
N26 C37 C38 110(3) . .
C37 C38 C39 105(2) . .
N25 C39 C38 109(2) . .
N28 C40 C41 111(3) . .
C40 C41 C42 101(3) . .
N27 C42 C41 113(3) . .
N30 C43 C44 108.6(19) . .
C45 C44 C43 104(2) . .
C44 C45 N29 113(2) . .
N32 C46 C47 111(2) . .
C46 C47 C48 104.8(19) . .
N31 C48 C47 108(2) . .
N34 C49 C50 107(2) . .
C51 C50 C49 106(2) . .
N33 C51 C50 111(2) . .
N36 C52 C53 111(2) . .
C52 C53 C54 101.2(19) . .
N35 C54 C53 110(2) . .
N38 C55 C56 113(2) . .
C55 C56 C57 102(2) . .
N37 C57 C56 108(2) . .
C59 C58 N40 106(2) . .
C58 C59 C60 107(2) . .
N39 C60 C59 110(2) . .
N42 C61 C62 109(3) . .
C63 C62 C61 106(3) . .
C62 C63 N41 110(3) . .
N44 C64 C65 111(3) . .
C66 C65 C64 99(3) . .
N43 C66 C65 116(3) . .
N46 C67 C68 109(3) . .
C69 C68 C67 106(2) . .
C68 C69 N45 111(2) . .
N48 C70 C71 109.3(18) . .
C72 C71 C70 104.0(17) . .
N47 C72 C71 110.5(19) . .
N50 C73 C74 109(2) . .
C75 C74 C73 106(2) . .
N49 C75 C74 110(2) . .
N52 C76 C77 112(2) . .
C76 C77 C78 104(2) . .
N51 C78 C77 110(2) . .
C80 C79 N54 109.1(19) . .
C81 C80 C79 106(2) . .
N53 C81 C80 110(2) . .
N56 C82 C83 108.2(18) . .
C84 C83 C82 103.3(18) . .
C83 C84 N55 111(2) . .
N58 C85 C86 109.3(19) . .
C85 C86 C87 103.5(19) . .
N57 C87 C86 111(2) . .
N60 C88 C89 113(2) . .
C88 C89 C90 104(2) . .
N59 C90 C89 109(2) . .
C92 C91 N62 110(2) . .
C91 C92 C93 105(2) . .
N61 C93 C92 110(2) . .
C95 C94 N63 117(2) . .
C96 C95 C94 108(3) . .
C97 C96 C95 111(3) . .
C99 C98 N63 119(3) . .
C98 C99 C100 114(3) . .
C101 C100 C99 114(3) . .
N63 C102 C103 119(3) . .
C104 C103 C102 114(3) . .
C105 C104 C103 113(3) . .
N63 C106 C107 117(2) . .
C908 C107 C106 110(3) . .
C108 C107 C106 108(4) . .
C107 C108 C109 107.3(19) . .
C107 C908 C909 109.0(19) . .
C110 N64 C122 138(5) . .
C110 N64 C114 104(5) . .
C122 N64 C114 103(5) . .
C110 N64 C118 92(4) . .
C122 N64 C118 109(5) . .
C114 N64 C118 107(5) . .
N64 C110 C111 106(5) . .
C110 C111 C112 112(5) . .
C111 C112 C113 110(6) . .
N64 C114 C115 135(6) . .
C114 C115 C116 138(6) . .
C117 C116 C115 108.1(19) . .
N64 C118 C119 119(4) . .
C118 C119 C120 109.7(19) . .
C119 C120 C121 107.6(19) . .
N64 C122 C123 97(4) . .
C124 C123 C122 108.0(19) . .
C123 C124 C125 125(8) . .
C918 N964 C922 114(5) . .
C918 N964 C914 103(5) . .
C922 N964 C914 110(4) . .
C918 N964 C910 114(6) . .
C922 N964 C910 100(6) . .
C914 N964 C910 116(2) . .
N964 C910 C911 101(4) . .
C912 C911 C910 90(8) . .
C913 C912 C911 108(2) . .
N964 C914 C915 127(5) . .
C914 C915 C916 114(5) . .
C915 C916 C917 107.3(19) . .
N964 C918 C919 176(7) . .
C920 C919 C918 108(2) . .
C921 C920 C919 109(2) . .
N964 C922 C923 124(5) . .
C924 C923 C922 153(7) . .
C925 C924 C923 107(7) . .
C128 C127 C126 123(5) . .
C128 C127 C132 114(5) . .
C126 C127 C132 120(5) . .
C129 C128 C127 121(5) . .
C130 C129 C128 123(5) . .
C129 C130 C131 121(4) . .
C130 C131 C132 116(5) . .
C131 C132 C127 118(5) . .
C133 C134 C135 108.2(19) . .
C136 C135 C134 108.1(18) . .
C135 C136 C137 110.6(18) . .
C136 C137 C138 108.0(19) . .
C141 C140 C145 120(5) . .
C141 C140 C139 122(5) . .
C145 C140 C139 118(2) . .
C142 C141 C140 119(5) . .
C141 C142 C143 120(5) . .
C144 C143 C142 121(4) . .
C143 C144 C145 120(3) . .
C144 C145 C140 120(4) . .
C148 C147 C152 132(5) . .
C148 C147 C146 107(5) . .
C152 C147 C146 120(5) . .
C147 C148 C149 114(5) . .
C150 C149 C148 115(4) . .
C149 C150 C151 122(3) . .
C150 C151 C152 124(4) . .
C151 C152 C147 105(5) . .
C155 C154 C153 109(2) . .
C154 C155 C156 109(2) . .
C157 C156 C155 108.3(19) . .
C158 C157 C156 109(2) . .
C159 C160 C164 109(2) . .
C159 C160 C161 108(2) . .
C164 C160 C161 107.2(14) . .
C160 C161 C162 107.0(14) . .
C163 C162 C161 107.6(13) . .
C164 C163 C162 107.8(10) . .
C163 C164 C160 107.6(14) . .
C165 C166 C167 108.3(19) . .
C165 C166 C170 109(2) . .
C167 C166 C170 107.7(12) . .
C168 C167 C166 108.1(10) . .
C167 C168 C169 107.7(14) . .
C168 C169 C170 107.3(16) . .
C166 C170 C169 107.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.895(14) .
Cu1 N16 1.974(17) .
Cu1 O8 1.986(13) .
Cu1 N1 2.014(18) .
Cu2 O1 1.941(14) .
Cu2 O2 1.965(12) .
Cu2 N3 1.984(18) .
Cu2 N2 1.996(17) .
Cu3 O3 1.886(13) .
Cu3 O2 1.901(14) .
Cu3 N5 1.976(18) .
Cu3 N4 1.995(19) .
Cu4 O3 1.934(13) .
Cu4 O4 1.958(14) .
Cu4 N6 1.981(18) .
Cu4 N7 2.013(17) .
Cu4 O15 2.438(13) .
Cu5 O4 1.911(13) .
Cu5 O5 1.939(13) .
Cu5 N9 1.964(17) .
Cu5 N8 2.006(18) .
Cu6 O6 1.924(13) .
Cu6 O5 1.947(14) .
Cu6 N11 1.977(19) .
Cu6 N10 1.983(17) .
Cu7 O7 1.908(14) .
Cu7 O6 1.936(13) .
Cu7 N12 1.999(17) .
Cu7 N13 1.999(19) .
Cu8 O7 1.895(13) .
Cu8 O8 1.906(13) .
Cu8 N14 1.942(18) .
Cu8 N15 2.003(18) .
Cu9 O9 1.896(15) .
Cu9 O22 1.901(15) .
Cu9 N44 1.98(2) .
Cu9 N17 2.00(2) .
Cu10 O10 1.910(14) .
Cu10 O9 1.929(14) .
Cu10 N18 1.95(2) .
Cu10 N19 1.964(18) .
Cu11 O10 1.895(13) .
Cu11 O11 1.905(12) .
Cu11 N21 1.940(18) .
Cu11 N20 1.951(16) .
Cu12 O11 1.889(12) .
Cu12 O12 1.951(13) .
Cu12 N23 1.958(19) .
Cu12 N22 1.976(18) .
Cu13 O12 1.890(15) .
Cu13 O13 1.930(13) .
Cu13 N24 1.965(18) .
Cu13 N25 1.966(19) .
Cu14 O14 1.906(13) .
Cu14 N27 1.91(2) .
Cu14 O13 1.922(14) .
Cu14 N26 1.97(2) .
Cu15 O15 1.904(13) .
Cu15 O14 1.913(13) .
Cu15 N28 1.92(2) .
Cu15 N29 1.937(18) .
Cu16 O15 1.918(13) .
Cu16 N31 1.926(17) .
Cu16 O16 1.927(13) .
Cu16 N30 1.954(18) .
Cu17 O16 1.920(13) .
Cu17 O17 1.927(14) .
Cu17 N33 1.946(16) .
Cu17 N32 1.976(18) .
Cu18 O17 1.932(14) .
Cu18 O18 1.949(14) .
Cu18 N35 1.950(17) .
Cu18 N34 1.963(17) .
Cu19 O18 1.926(14) .
Cu19 O19 1.927(14) .
Cu19 N36 1.959(18) .
Cu19 N37 1.963(19) .
Cu20 O20 1.901(13) .
Cu20 O19 1.934(14) .
Cu20 N38 1.953(17) .
Cu20 N39 1.994(18) .
Cu21 O21 1.911(13) .
Cu21 O20 1.945(14) .
Cu21 N41 1.961(19) .
Cu21 N40 1.972(17) .
Cu22 O21 1.919(13) .
Cu22 N43 1.92(2) .
Cu22 O22 1.941(15) .
Cu22 N42 1.95(2) .
Cu23 O23 1.915(14) .
Cu23 O31 1.935(13) .
Cu23 N45 1.941(17) .
Cu23 N62 1.946(18) .
Cu24 O24 1.899(14) .
Cu24 O23 1.940(14) .
Cu24 N47 1.970(16) .
Cu24 N46 1.971(19) .
Cu25 O24 1.943(13) .
Cu25 O25 1.944(13) .
Cu25 N49 1.995(17) .
Cu25 N48 1.995(16) .
Cu26 O25 1.916(13) .
Cu26 O26 1.940(14) .
Cu26 N51 1.952(18) .
Cu26 N50 1.956(17) .
Cu27 O26 1.903(14) .
Cu27 O27 1.927(14) .
Cu27 N52 1.932(17) .
Cu27 N53 1.985(18) .
Cu28 O28 1.947(14) .
Cu28 N54 1.959(17) .
Cu28 O27 1.972(13) .
Cu28 N55 1.993(17) .
Cu28 O16 2.355(13) .
Cu29 O28 1.889(13) .
Cu29 O29 1.908(13) .
Cu29 N57 1.921(18) .
Cu29 N56 1.989(17) .
Cu30 O30 1.891(14) .
Cu30 O29 1.901(14) .
Cu30 N58 1.983(16) .
Cu30 N59 1.993(18) .
Cu31 O30 1.954(14) .
Cu31 O31 1.954(13) .
Cu31 N60 1.971(19) .
Cu31 N61 1.992(18) .
Cu31 O20 2.361(14) .
P1 O35 1.490(16) .
P1 O32 1.497(14) .
P1 O33 1.527(13) .
P1 O34 1.627(19) .
N1 C3 1.37(3) .
N1 N2 1.39(3) .
N2 C1 1.32(3) .
N3 C6 1.34(3) .
N3 N4 1.38(2) .
N4 C4 1.32(3) .
N5 N6 1.34(2) .
N5 C9 1.35(3) .
N6 C7 1.35(3) .
N7 C12 1.32(3) .
N7 N8 1.38(2) .
N8 C10 1.34(3) .
N9 C15 1.35(2) .
N9 N10 1.36(2) .
N10 C13 1.35(3) .
N11 C18 1.34(3) .
N11 N12 1.39(2) .
N12 C16 1.35(3) .
N13 C21 1.32(3) .
N13 N14 1.38(2) .
N14 C19 1.36(3) .
N15 C24 1.31(3) .
N15 N16 1.37(2) .
N16 C22 1.38(3) .
N17 C27 1.27(3) .
N17 N18 1.39(3) .
N18 C25 1.34(3) .
N19 C30 1.28(3) .
N19 N20 1.38(2) .
N20 C28 1.34(3) .
N21 C33 1.33(3) .
N21 N22 1.37(3) .
N22 C31 1.34(3) .
N23 C36 1.31(3) .
N23 N24 1.34(3) .
N24 C34 1.35(3) .
N25 C39 1.33(3) .
N25 N26 1.38(2) .
N26 C37 1.31(3) .
N27 C42 1.34(4) .
N27 N28 1.39(3) .
N28 C40 1.39(4) .
N29 N30 1.34(2) .
N29 C45 1.36(3) .
N30 C43 1.37(3) .
N31 N32 1.36(2) .
N31 C48 1.36(3) .
N32 C46 1.32(3) .
N33 C51 1.31(3) .
N33 N34 1.35(2) .
N34 C49 1.36(3) .
N35 C54 1.34(3) .
N35 N36 1.34(2) .
N36 C52 1.34(3) .
N37 C57 1.34(3) .
N37 N38 1.35(3) .
N38 C55 1.36(3) .
N39 C60 1.29(3) .
N39 N40 1.33(3) .
N40 C58 1.37(3) .
N41 C63 1.37(3) .
N41 N42 1.37(3) .
N42 C61 1.36(3) .
N43 N44 1.34(3) .
N43 C66 1.35(4) .
N44 C64 1.32(4) .
N45 N46 1.36(3) .
N45 C69 1.37(3) .
N46 C67 1.33(3) .
N47 C72 1.33(2) .
N47 N48 1.37(2) .
N48 C70 1.34(2) .
N49 C75 1.33(3) .
N49 N50 1.40(2) .
N50 C73 1.36(3) .
N51 C78 1.35(3) .
N51 N52 1.39(2) .
N52 C76 1.34(3) .
N53 C81 1.33(3) .
N53 N54 1.36(2) .
N54 C79 1.37(2) .
N55 N56 1.31(2) .
N55 C84 1.35(2) .
N56 C82 1.34(3) .
N57 N58 1.35(2) .
N57 C87 1.36(3) .
N58 C85 1.34(3) .
N59 C90 1.32(3) .
N59 N60 1.38(2) .
N60 C88 1.33(3) .
N61 N62 1.36(3) .
N61 C93 1.37(3) .
N62 C91 1.39(3) .
N63 C102 1.37(4) .
N63 C98 1.49(3) .
N63 C106 1.51(3) .
N63 C94 1.56(4) .
C1 C2 1.35(3) .
C2 C3 1.39(4) .
C4 C5 1.37(3) .
C5 C6 1.40(3) .
C7 C8 1.39(3) .
C8 C9 1.42(4) .
C10 C11 1.39(4) .
C11 C12 1.29(4) .
C13 C14 1.41(3) .
C14 C15 1.41(3) .
C16 C17 1.38(4) .
C17 C18 1.34(4) .
C19 C20 1.36(3) .
C20 C21 1.36(3) .
C22 C23 1.41(3) .
C23 C24 1.39(3) .
C25 C26 1.35(4) .
C26 C27 1.42(4) .
C28 C29 1.41(4) .
C29 C30 1.35(4) .
C31 C32 1.37(3) .
C32 C33 1.37(3) .
C34 C35 1.38(3) .
C35 C36 1.41(4) .
C37 C38 1.38(4) .
C38 C39 1.38(4) .
C40 C41 1.41(6) .
C41 C42 1.44(5) .
C43 C44 1.41(4) .
C44 C45 1.34(4) .
C46 C47 1.35(3) .
C47 C48 1.42(3) .
C49 C50 1.37(3) .
C50 C51 1.35(3) .
C52 C53 1.40(3) .
C53 C54 1.44(3) .
C55 C56 1.36(3) .
C56 C57 1.48(4) .
C58 C59 1.35(4) .
C59 C60 1.35(3) .
C61 C62 1.37(4) .
C62 C63 1.35(4) .
C64 C65 1.41(5) .
C65 C66 1.40(5) .
C67 C68 1.38(4) .
C68 C69 1.33(4) .
C70 C71 1.43(3) .
C71 C72 1.36(3) .
C73 C74 1.39(4) .
C74 C75 1.38(4) .
C76 C77 1.36(3) .
C77 C78 1.39(3) .
C79 C80 1.37(3) .
C80 C81 1.36(3) .
C82 C83 1.42(3) .
C83 C84 1.35(3) .
C85 C86 1.38(3) .
C86 C87 1.41(3) .
C88 C89 1.35(3) .
C89 C90 1.40(3) .
C91 C92 1.35(4) .
C92 C93 1.39(4) .
C94 C95 1.54(4) .
C95 C96 1.53(5) .
C96 C97 1.40(4) .
C98 C99 1.41(4) .
C99 C100 1.52(4) .
C100 C101 1.51(4) .
C102 C103 1.60(5) .
C103 C104 1.49(7) .
C104 C105 1.46(7) .
C106 C107 1.58(4) .
C107 C908 1.54(2) .
C107 C108 1.54(2) .
C108 C109 1.56(2) .
C908 C909 1.54(2) .
N64 C110 1.45(2) .
N64 C122 1.45(2) .
N64 C114 1.46(2) .
N64 C118 1.47(2) .
C110 C111 1.54(2) .
C111 C112 1.54(2) .
C112 C113 1.54(2) .
C114 C115 1.55(2) .
C115 C116 1.55(2) .
C116 C117 1.54(2) .
C118 C119 1.53(2) .
C119 C120 1.54(2) .
C120 C121 1.54(2) .
C122 C123 1.55(2) .
C123 C124 1.54(2) .
C124 C125 1.54(2) .
N964 C918 1.45(2) .
N964 C922 1.45(2) .
N964 C914 1.47(2) .
N964 C910 1.47(2) .
C910 C911 1.55(2) .
C911 C912 1.55(2) .
C912 C913 1.54(2) .
C914 C915 1.54(2) .
C915 C916 1.54(2) .
C916 C917 1.55(2) .
C918 C919 1.54(2) .
C919 C920 1.54(2) .
C920 C921 1.54(2) .
C922 C923 1.54(2) .
C923 C924 1.54(2) .
C924 C925 1.54(2) .
C126 C127 1.45(6) .
C127 C128 1.41(6) .
C127 C132 1.56(6) .
C128 C129 1.38(6) .
C129 C130 1.29(5) .
C130 C131 1.41(6) .
C131 C132 1.42(6) .
C133 C134 1.54(2) .
C134 C135 1.55(2) .
C135 C136 1.530(19) .
C136 C137 1.53(2) .
C137 C138 1.54(2) .
C139 C140 1.51(2) .
C140 C141 1.397(19) .
C140 C145 1.40(2) .
C141 C142 1.39(2) .
C142 C143 1.39(2) .
C143 C144 1.39(2) .
C144 C145 1.39(2) .
C146 C147 1.50(2) .
C147 C148 1.38(2) .
C147 C152 1.39(2) .
C148 C149 1.40(2) .
C149 C150 1.37(2) .
C150 C151 1.38(2) .
C151 C152 1.39(2) .
C153 C154 1.54(2) .
C154 C155 1.54(2) .
C155 C156 1.54(2) .
C156 C157 1.54(2) .
C157 C158 1.53(2) .
C159 C160 1.53(2) .
C160 C164 1.547(19) .
C160 C161 1.548(19) .
C161 C162 1.549(19) .
C162 C163 1.547(18) .
C163 C164 1.544(18) .
C165 C166 1.54(2) .
C166 C167 1.543(18) .
C166 C170 1.548(19) .
C167 C168 1.542(18) .
C168 C169 1.55(2) .
C169 C170 1.549(19) .
