#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/43/4124323.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_4124323
loop_
_publ_author_name
'Ju, Huiyeong'
'Clegg, Jack K.'
'Park, Ki-Min'
'Lindoy, Leonard F.'
'Lee, Shim Sung'
_publ_section_title
;
 Formation of a Dicopper Platform Based Polyrotaxane Whose
 "String" and "Bead" Are Constructed from the Same
 Components.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9535
_journal_page_last               9538
_journal_paper_doi               10.1021/jacs.5b05770
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'2(C54 H64 Cu2 N4 O8), 2(C27 H32 Cu N2 O4), C14 H16 N4'
_chemical_formula_sum            'C176 H208 Cu6 N16 O24'
_chemical_formula_weight         3312.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.590(3)
_cell_angle_beta                 89.825(3)
_cell_angle_gamma                88.059(3)
_cell_formula_units_Z            2
_cell_length_a                   20.0941(10)
_cell_length_b                   22.6578(12)
_cell_length_c                   24.6497(14)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.41
_cell_measurement_theta_min      2.20
_cell_volume                     11215.9(10)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1658
_diffrn_reflns_limit_h_max       23
_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            153818
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.7927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1819
_refine_ls_number_reflns         43954
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.1291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3531
_refine_ls_wR_factor_ref         0.3798
_reflns_number_gt                20542
_reflns_number_total             43954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b05770_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4124323
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.62733(4) 0.11755(4) 0.49262(4) 0.0445(3) Uani 1 1 d .
Cu2 Cu 0.43062(4) 0.13637(4) 0.19153(3) 0.0374(3) Uani 1 1 d .
Cu3 Cu 0.58682(5) -0.16322(4) 0.17478(4) 0.0438(3) Uani 1 1 d .
Cu4 Cu 0.12762(5) 0.61682(4) -0.00793(4) 0.0452(3) Uani 1 1 d .
Cu5 Cu 0.90203(5) 0.65363(4) 0.67307(4) 0.0437(3) Uani 1 1 d .
Cu6 Cu 1.06167(5) 0.35548(4) 0.69304(4) 0.0395(3) Uani 1 1 d .
O1 O 0.6551(3) 0.1692(2) 0.4324(3) 0.0505(15) Uani 1 1 d .
O2 O 0.5846(2) 0.0663(2) 0.44247(19) 0.0433(13) Uani 1 1 d .
O3 O 0.4177(2) -0.0731(2) 0.45104(19) 0.0355(12) Uani 1 1 d .
O4 O 0.3525(3) -0.1811(3) 0.4602(3) 0.0593(17) Uani 1 1 d .
O5 O 0.3420(3) 0.1710(2) 0.1814(2) 0.0420(13) Uani 1 1 d .
O6 O 0.3995(2) 0.0572(2) 0.18383(19) 0.0392(13) Uani 1 1 d .
O7 O 0.4966(3) -0.1302(2) 0.1712(2) 0.0415(13) Uani 1 1 d .
O8 O 0.5562(3) -0.2422(2) 0.1672(2) 0.0544(16) Uani 1 1 d .
O9 O 0.6737(3) -0.1964(3) 0.1559(2) 0.0601(17) Uani 1 1 d .
O10 O 0.6153(2) -0.0861(2) 0.16625(19) 0.0406(13) Uani 1 1 d .
O11 O 0.5196(3) 0.1032(2) 0.1784(2) 0.0464(14) Uani 1 1 d .
O12 O 0.4607(2) 0.2165(2) 0.1845(2) 0.0437(13) Uani 1 1 d .
O13 O 0.1547(3) 0.6747(3) 0.0421(3) 0.0578(16) Uani 1 1 d .
O14 O 0.0882(2) 0.5676(2) 0.04748(19) 0.0378(12) Uani 1 1 d .
O15 O -0.0816(2) 0.4302(2) 0.0592(2) 0.0411(13) Uani 1 1 d .
O16 O -0.1459(3) 0.3234(2) 0.0650(3) 0.0532(15) Uani 1 1 d .
O17 O 0.8729(3) 0.5743(2) 0.6678(2) 0.0470(14) Uani 1 1 d .
O18 O 0.8133(3) 0.6858(2) 0.6546(2) 0.0468(14) Uani 1 1 d .
O19 O 0.9703(3) 0.3878(2) 0.6832(2) 0.0427(13) Uani 1 1 d .
O20 O 1.0319(3) 0.2759(2) 0.6873(2) 0.0426(13) Uani 1 1 d .
O21 O 1.1505(3) 0.3224(2) 0.6811(2) 0.0521(15) Uani 1 1 d .
O22 O 1.0908(2) 0.4335(2) 0.6824(2) 0.0410(13) Uani 1 1 d .
O23 O 0.9907(3) 0.6204(2) 0.6684(2) 0.0434(13) Uani 1 1 d .
O24 O 0.9318(3) 0.7320(2) 0.6626(2) 0.0507(15) Uani 1 1 d .
N1 N 0.7301(3) 0.0773(3) 0.4977(3) 0.0434(16) Uani 1 1 d .
N2 N 0.9317(3) 0.0199(3) 0.4978(3) 0.0463(17) Uani 1 1 d .
N3 N 0.4315(3) 0.1359(3) 0.2811(2) 0.0354(15) Uani 1 1 d .
N4 N 0.4217(3) 0.1438(3) 0.4509(2) 0.0334(14) Uani 1 1 d .
N5 N 0.4170(3) 0.1518(3) 0.5660(2) 0.0424(17) Uani 1 1 d .
N6 N 0.4090(3) 0.1640(3) 0.7359(3) 0.0457(17) Uani 1 1 d .
N7 N 0.3824(5) 0.2312(4) 0.0147(3) 0.079(3) Uani 1 1 d .
N8 N 0.4693(4) 0.0582(4) 0.0025(3) 0.070(2) Uani 1 1 d .
N9 N 0.2289(3) 0.5764(3) -0.0107(3) 0.0490(18) Uani 1 1 d .
N10 N 0.4313(3) 0.5198(3) 0.0008(3) 0.064(2) Uani 1 1 d .
N11 N 0.8978(3) 0.6565(3) 0.7619(3) 0.0468(17) Uani 1 1 d .
N12 N 0.9121(4) 0.6477(2) 0.9324(2) 0.0432(17) Uani 1 1 d .
N13 N 0.9247(4) 0.6471(3) 1.0474(2) 0.0504(19) Uani 1 1 d .
N14 N 0.9357(3) 0.6422(3) 1.2174(2) 0.0416(16) Uani 1 1 d .
N15 N 0.8846(4) 0.7308(3) 0.4846(3) 0.069(2) Uani 1 1 d .
N16 N 0.9710(4) 0.5585(3) 0.4964(2) 0.055(2) Uani 1 1 d .
C4 C 0.6978(5) 0.1959(5) 0.3454(5) 0.089(3) Uani 1 1 d DU
C5 C 0.6562(5) 0.1534(5) 0.3827(4) 0.071(3) Uani 1 1 d .
C6 C 0.6298(4) 0.1058(4) 0.3630(4) 0.056(2) Uani 1 1 d .
H6A H 0.6405 0.0961 0.3265 0.067 Uiso 1 1 calc R
C7 C 0.5884(4) 0.0690(3) 0.3901(3) 0.043(2) Uani 1 1 d .
C8 C 0.5465(3) 0.0257(3) 0.3609(3) 0.0397(19) Uani 1 1 d .
C9 C 0.5455(4) 0.0213(3) 0.3039(3) 0.043(2) Uani 1 1 d .
H9A H 0.5743 0.0443 0.2824 0.052 Uiso 1 1 calc R
C10 C 0.5043(5) -0.0151(4) 0.2806(3) 0.056(2) Uani 1 1 d .
H10A H 0.5018 -0.0156 0.2421 0.067 Uiso 1 1 calc R
C11 C 0.4641(4) -0.0531(4) 0.3105(3) 0.045(2) Uani 1 1 d .
H11A H 0.4367 -0.0801 0.2926 0.054 Uiso 1 1 calc R
C12 C 0.4652(4) -0.0505(4) 0.3665(3) 0.046(2) Uani 1 1 d .
C13 C 0.5062(3) -0.0114(3) 0.3915(3) 0.0328(17) Uani 1 1 d .
H13A H 0.5071 -0.0096 0.4300 0.039 Uiso 1 1 calc R
C14 C 0.4230(3) -0.0888(3) 0.4019(3) 0.0396(19) Uani 1 1 d .
C15 C 0.3982(4) -0.1408(4) 0.3807(4) 0.054(2) Uani 1 1 d .
H15A H 0.4054 -0.1482 0.3432 0.065 Uiso 1 1 calc R
C16 C 0.3639(5) -0.1823(4) 0.4104(4) 0.057(2) Uani 1 1 d .
C17 C 0.3365(5) -0.2381(5) 0.3817(4) 0.072(3) Uani 1 1 d D
C24 C 0.2268(5) 0.1815(4) 0.1720(4) 0.073(3) Uani 1 1 d D
C25 C 0.2888(4) 0.1429(4) 0.1771(3) 0.052(2) Uani 1 1 d .
C26 C 0.2844(4) 0.0827(3) 0.1769(3) 0.050(2) Uani 1 1 d .
H26A H 0.2409 0.0677 0.1746 0.060 Uiso 1 1 calc R
C27 C 0.3379(4) 0.0407(3) 0.1799(3) 0.0381(18) Uani 1 1 d .
C28 C 0.3282(4) -0.0230(4) 0.1840(3) 0.049(2) Uani 1 1 d .
C29 C 0.2673(4) -0.0470(4) 0.1941(4) 0.062(3) Uani 1 1 d .
H29A H 0.2292 -0.0221 0.2003 0.075 Uiso 1 1 calc R
C30 C 0.2622(5) -0.1071(5) 0.1952(5) 0.087(4) Uani 1 1 d .
H30A H 0.2196 -0.1236 0.1996 0.104 Uiso 1 1 calc R
C31 C 0.3161(5) -0.1431(4) 0.1903(5) 0.077(3) Uani 1 1 d .
H31A H 0.3113 -0.1846 0.1925 0.093 Uiso 1 1 calc R
C32 C 0.3809(4) -0.1201(4) 0.1817(3) 0.049(2) Uani 1 1 d .
C33 C 0.3851(4) -0.0611(3) 0.1759(3) 0.044(2) Uani 1 1 d .
H33A H 0.4265 -0.0447 0.1663 0.053 Uiso 1 1 calc R
C34 C 0.4424(4) -0.1589(4) 0.1745(3) 0.045(2) Uani 1 1 d .
C35 C 0.4370(5) -0.2212(4) 0.1756(4) 0.072(3) Uani 1 1 d .
H35A H 0.3946 -0.2376 0.1811 0.086 Uiso 1 1 calc R
C36 C 0.4942(4) -0.2599(4) 0.1686(4) 0.063(3) Uani 1 1 d .
C37 C 0.4851(5) -0.3245(4) 0.1664(4) 0.077(3) Uani 1 1 d D
C44 C 0.7873(6) -0.2065(6) 0.1342(5) 0.103(4) Uani 1 1 d DU
C45 C 0.7235(6) -0.1680(5) 0.1465(5) 0.082(4) Uani 1 1 d .
C46 C 0.7273(5) -0.1091(4) 0.1472(5) 0.080(4) Uani 1 1 d .
H46A H 0.7697 -0.0926 0.1416 0.096 Uiso 1 1 calc R
C47 C 0.6720(6) -0.0699(4) 0.1557(3) 0.070(3) Uani 1 1 d .
C48 C 0.6825(4) -0.0045(4) 0.1546(4) 0.071(3) Uani 1 1 d .
C49 C 0.7423(6) 0.0175(6) 0.1508(5) 0.100(4) Uani 1 1 d U
H49A H 0.7802 -0.0080 0.1451 0.120 Uiso 1 1 calc R
C50 C 0.7496(8) 0.0788(7) 0.1552(6) 0.141(6) Uani 1 1 d U
H50A H 0.7932 0.0936 0.1564 0.169 Uiso 1 1 calc R
C51 C 0.6943(7) 0.1194(7) 0.1580(6) 0.115(5) Uani 1 1 d U
H51A H 0.6998 0.1608 0.1582 0.138 Uiso 1 1 calc R
C52 C 0.6320(4) 0.0952(4) 0.1603(4) 0.059(3) Uani 1 1 d .
C53 C 0.6286(4) 0.0332(4) 0.1620(3) 0.051(2) Uani 1 1 d .
H53A H 0.5866 0.0166 0.1687 0.061 Uiso 1 1 calc R
C54 C 0.5717(5) 0.1323(4) 0.1685(4) 0.064(3) Uani 1 1 d .
C55 C 0.5746(4) 0.1928(4) 0.1679(4) 0.059(3) Uani 1 1 d .
H55A H 0.6168 0.2096 0.1629 0.071 Uiso 1 1 calc R
C56 C 0.5184(4) 0.2314(4) 0.1743(3) 0.051(2) Uani 1 1 d .
C57 C 0.5246(4) 0.2981(4) 0.1664(4) 0.064(3) Uani 1 1 d D
C61 C 0.7796(4) 0.1146(4) 0.5033(4) 0.050(2) Uani 1 1 d .
H61A H 0.7681 0.1554 0.5071 0.060 Uiso 1 1 calc R
C62 C 0.8475(4) 0.0977(4) 0.5040(3) 0.055(2) Uani 1 1 d .
H62A H 0.8803 0.1267 0.5066 0.066 Uiso 1 1 calc R
C63 C 0.8659(4) 0.0393(4) 0.5011(3) 0.048(2) Uani 1 1 d .
C64 C 0.8138(4) -0.0007(4) 0.4965(4) 0.057(2) Uani 1 1 d .
H64A H 0.8241 -0.0419 0.4945 0.069 Uiso 1 1 calc R
C65 C 0.7473(4) 0.0193(4) 0.4949(4) 0.054(2) Uani 1 1 d .
H65A H 0.7133 -0.0086 0.4918 0.065 Uiso 1 1 calc R
C66 C 0.9497(4) -0.0422(4) 0.5003(4) 0.063(3) Uani 1 1 d .
H66A H 0.9176 -0.0642 0.4786 0.075 Uiso 1 1 calc R
H66B H 0.9465 -0.0560 0.5384 0.075 Uiso 1 1 calc R
C67 C 0.9822(4) 0.0555(4) 0.5201(4) 0.069(3) Uani 1 1 d .
H67A H 0.9821 0.0504 0.5600 0.082 Uiso 1 1 calc R
H67B H 0.9705 0.0974 0.5122 0.082 Uiso 1 1 calc R
C68 C 0.4675(4) 0.1719(3) 0.3097(3) 0.043(2) Uani 1 1 d .
H68A H 0.4947 0.1976 0.2895 0.052 Uiso 1 1 calc R
C69 C 0.4703(4) 0.1766(3) 0.3646(3) 0.0397(19) Uani 1 1 d .
H69A H 0.4994 0.2030 0.3815 0.048 Uiso 1 1 calc R
C70 C 0.4281(4) 0.1404(4) 0.3954(3) 0.042(2) Uani 1 1 d .
C71 C 0.3910(4) 0.1011(3) 0.3667(3) 0.0398(19) Uani 1 1 d .
H71A H 0.3635 0.0741 0.3852 0.048 Uiso 1 1 calc R
C72 C 0.3943(4) 0.1015(3) 0.3096(3) 0.0400(19) Uani 1 1 d .
H72A H 0.3675 0.0749 0.2906 0.048 Uiso 1 1 calc R
C73 C 0.4132(5) 0.0942(4) 0.4838(3) 0.055(2) Uani 1 1 d .
H73A H 0.4574 0.0751 0.4907 0.066 Uiso 1 1 calc R
H73B H 0.3865 0.0657 0.4637 0.066 Uiso 1 1 calc R
C74 C 0.4605(4) 0.1871(3) 0.4800(3) 0.049(2) Uani 1 1 d .
H74A H 0.4652 0.2226 0.4569 0.058 Uiso 1 1 calc R
H74B H 0.5056 0.1700 0.4872 0.058 Uiso 1 1 calc R
C75 C 0.4290(5) 0.2044(4) 0.5318(3) 0.055(2) Uani 1 1 d .
H75A H 0.3862 0.2259 0.5246 0.066 Uiso 1 1 calc R
H75B H 0.4582 0.2313 0.5514 0.066 Uiso 1 1 calc R
C76 C 0.3792(5) 0.1067(4) 0.5384(3) 0.056(2) Uani 1 1 d .
H76A H 0.3326 0.1210 0.5326 0.067 Uiso 1 1 calc R
H76B H 0.3787 0.0701 0.5607 0.067 Uiso 1 1 calc R
C77 C 0.4092(4) 0.1551(4) 0.6213(3) 0.043(2) Uani 1 1 d .
C78 C 0.4445(4) 0.1997(4) 0.6497(3) 0.047(2) Uani 1 1 d .
H78A H 0.4689 0.2278 0.6298 0.057 Uiso 1 1 calc R
C79 C 0.4433(4) 0.2019(3) 0.7063(3) 0.0413(19) Uani 1 1 d .
H79A H 0.4676 0.2312 0.7241 0.050 Uiso 1 1 calc R
C80 C 0.3767(4) 0.1239(3) 0.7086(3) 0.048(2) Uani 1 1 d .
H80A H 0.3529 0.0964 0.7297 0.058 Uiso 1 1 calc R
C81 C 0.3738(4) 0.1177(3) 0.6531(3) 0.0387(18) Uani 1 1 d .
H81A H 0.3479 0.0880 0.6374 0.046 Uiso 1 1 calc R
C82 C 0.3924(6) 0.1938(5) 0.0568(5) 0.089(3) Uani 1 1 d U
H82A H 0.3774 0.2073 0.0913 0.107 Uiso 1 1 calc R
C83 C 0.4225(5) 0.1376(5) 0.0551(4) 0.080(3) Uani 1 1 d U
H83A H 0.4319 0.1169 0.0880 0.096 Uiso 1 1 calc R
C84 C 0.4386(5) 0.1119(4) 0.0062(3) 0.066(3) Uani 1 1 d .
C85 C 0.4244(6) 0.1476(5) -0.0372(4) 0.081(3) Uani 1 1 d U
H85A H 0.4309 0.1320 -0.0726 0.098 Uiso 1 1 calc R
C86 C 0.4008(7) 0.2062(6) -0.0321(6) 0.109(4) Uani 1 1 d U
H86A H 0.3977 0.2298 -0.0641 0.131 Uiso 1 1 calc R
C87 C 0.4700(6) 0.0262(4) -0.0484(3) 0.079(3) Uani 1 1 d .
H87A H 0.4754 0.0543 -0.0789 0.095 Uiso 1 1 calc R
H87B H 0.4269 0.0069 -0.0530 0.095 Uiso 1 1 calc R
C88 C 0.4750(5) 0.0194(4) 0.0500(4) 0.066(3) Uani 1 1 d U
H88A H 0.4325 -0.0009 0.0546 0.079 Uiso 1 1 calc R
H88B H 0.4811 0.0442 0.0824 0.079 Uiso 1 1 calc R
C91 C 0.1918(5) 0.7148(4) 0.1229(4) 0.076(3) Uani 1 1 d D
C93 C 0.1563(4) 0.6670(4) 0.0916(4) 0.044(2) Uani 1 1 d .
C94 C 0.1299(4) 0.6192(4) 0.1232(4) 0.054(2) Uani 1 1 d .
H94A H 0.1369 0.6180 0.1613 0.065 Uiso 1 1 calc R
C95 C 0.0941(4) 0.5746(3) 0.0987(3) 0.0397(19) Uani 1 1 d .
C96 C 0.0548(4) 0.5332(4) 0.1337(3) 0.049(2) Uani 1 1 d .
C97 C 0.0586(4) 0.5339(4) 0.1907(3) 0.044(2) Uani 1 1 d .
H97A H 0.0872 0.5601 0.2085 0.053 Uiso 1 1 calc R
C98 C 0.0207(4) 0.4962(4) 0.2201(3) 0.051(2) Uani 1 1 d .
H98A H 0.0248 0.4952 0.2585 0.062 Uiso 1 1 calc R
C99 C -0.0233(4) 0.4597(4) 0.1956(3) 0.047(2) Uani 1 1 d .
H99A H -0.0513 0.4360 0.2172 0.056 Uiso 1 1 calc R
C100 C -0.0271(4) 0.4571(3) 0.1387(3) 0.0376(19) Uani 1 1 d .
C101 C 0.0130(3) 0.4946(3) 0.1087(3) 0.0315(17) Uani 1 1 d .
H10B H 0.0116 0.4935 0.0702 0.038 Uiso 1 1 calc R
C102 C -0.0705(3) 0.4171(3) 0.1090(3) 0.0326(17) Uani 1 1 d .
C103 C -0.0965(4) 0.3695(4) 0.1344(4) 0.051(2) Uani 1 1 d .
H10C H -0.0890 0.3671 0.1724 0.062 Uiso 1 1 calc R
C104 C -0.1312(4) 0.3254(4) 0.1137(3) 0.052(2) Uani 1 1 d .
C105 C -0.1581(4) 0.2742(5) 0.1482(5) 0.087(4) Uani 1 1 d D
C112 C 0.6969(5) 0.6947(4) 0.6375(5) 0.077(3) Uani 1 1 d D
C113 C 0.7613(5) 0.6577(4) 0.6512(3) 0.057(3) Uani 1 1 d .
C114 C 0.7586(5) 0.5984(4) 0.6591(4) 0.059(3) Uani 1 1 d .
H11H H 0.7154 0.5827 0.6611 0.071 Uiso 1 1 calc R
C115 C 0.8118(4) 0.5581(4) 0.6646(3) 0.051(2) Uani 1 1 d .
C116 C 0.8034(4) 0.4934(4) 0.6730(4) 0.057(3) Uani 1 1 d .
C117 C 0.7393(4) 0.4684(4) 0.6836(4) 0.070(3) Uani 1 1 d .
H11I H 0.7004 0.4935 0.6848 0.084 Uiso 1 1 calc R
C118 C 0.7341(6) 0.4086(5) 0.6920(5) 0.082(3) Uani 1 1 d .
H11J H 0.6919 0.3926 0.6994 0.098 Uiso 1 1 calc R
C119 C 0.7923(5) 0.3709(4) 0.6897(4) 0.067(3) Uani 1 1 d .
H11K H 0.7885 0.3294 0.6932 0.081 Uiso 1 1 calc R
C120 C 0.8552(4) 0.3951(4) 0.6822(3) 0.044(2) Uani 1 1 d .
C121 C 0.8598(4) 0.4546(4) 0.6717(3) 0.054(2) Uani 1 1 d .
H12D H 0.9021 0.4699 0.6632 0.065 Uiso 1 1 calc R
C122 C 0.9174(4) 0.3576(4) 0.6817(3) 0.046(2) Uani 1 1 d .
C123 C 0.9160(5) 0.2974(3) 0.6807(4) 0.061(3) Uani 1 1 d .
H12E H 0.8740 0.2794 0.6794 0.073 Uiso 1 1 calc R
C124 C 0.9751(5) 0.2600(4) 0.6815(4) 0.062(3) Uani 1 1 d .
C125 C 0.9655(5) 0.1931(4) 0.6790(5) 0.083(4) Uani 1 1 d D
C132 C 1.2663(5) 0.3111(4) 0.6610(5) 0.076(3) Uani 1 1 d DU
C133 C 1.2028(5) 0.3504(4) 0.6724(3) 0.053(2) Uani 1 1 d .
C134 C 1.2061(5) 0.4121(4) 0.6699(4) 0.072(3) Uani 1 1 d .
H13H H 1.2484 0.4287 0.6644 0.086 Uiso 1 1 calc R
C135 C 1.1500(4) 0.4508(4) 0.6750(3) 0.052(2) Uani 1 1 d .
C136 C 1.1598(4) 0.5152(4) 0.6720(4) 0.052(2) Uani 1 1 d .
C137 C 1.2201(7) 0.5379(6) 0.6732(5) 0.108(4) Uani 1 1 d U
H13I H 1.2588 0.5128 0.6753 0.129 Uiso 1 1 calc R
C138 C 1.2254(8) 0.5992(7) 0.6714(6) 0.126(5) Uani 1 1 d U
H13J H 1.2686 0.6149 0.6727 0.151 Uiso 1 1 calc R
C139 C 1.1727(6) 0.6370(6) 0.6678(5) 0.103(4) Uani 1 1 d U
H13K H 1.1778 0.6785 0.6682 0.123 Uiso 1 1 calc R
C140 C 1.1073(4) 0.6115(4) 0.6632(4) 0.053(2) Uani 1 1 d .
C141 C 1.1045(4) 0.5518(3) 0.6691(3) 0.046(2) Uani 1 1 d .
H14B H 1.0620 0.5348 0.6713 0.055 Uiso 1 1 calc R
C142 C 1.0434(5) 0.6496(4) 0.6640(3) 0.048(2) Uani 1 1 d .
C143 C 1.0465(4) 0.7098(4) 0.6557(4) 0.061(3) Uani 1 1 d .
H14C H 1.0890 0.7254 0.6489 0.073 Uiso 1 1 calc R
C144 C 0.9907(5) 0.7500(4) 0.6566(4) 0.061(3) Uani 1 1 d .
C145 C 0.9976(5) 0.8146(4) 0.6462(5) 0.076(3) Uani 1 1 d .
C149 C 0.2495(4) 0.5200(4) -0.0049(4) 0.063(3) Uani 1 1 d .
H14A H 0.2161 0.4914 -0.0028 0.075 Uiso 1 1 calc R
C150 C 0.3146(4) 0.4994(4) -0.0017(4) 0.068(3) Uani 1 1 d .
H15B H 0.3241 0.4582 0.0019 0.081 Uiso 1 1 calc R
C151 C 0.3653(4) 0.5374(4) -0.0037(4) 0.052(2) Uani 1 1 d .
C152 C 0.3482(4) 0.5983(4) -0.0119(4) 0.056(2) Uani 1 1 d .
H15C H 0.3808 0.6273 -0.0166 0.068 Uiso 1 1 calc R
C153 C 0.2791(4) 0.6125(4) -0.0128(4) 0.052(2) Uani 1 1 d .
H15D H 0.2673 0.6534 -0.0152 0.062 Uiso 1 1 calc R
C154 C 0.4843(4) 0.5588(4) -0.0191(4) 0.068(3) Uani 1 1 d .
H15E H 0.4717 0.6002 -0.0103 0.082 Uiso 1 1 calc R
H15F H 0.4874 0.5557 -0.0591 0.082 Uiso 1 1 calc R
C155 C 0.4486(4) 0.4565(4) -0.0052(5) 0.086(4) Uani 1 1 d .
H15G H 0.4491 0.4462 -0.0442 0.103 Uiso 1 1 calc R
H15H H 0.4143 0.4329 0.0129 0.103 Uiso 1 1 calc R
C156 C 0.8659(4) 0.6169(3) 0.7931(3) 0.043(2) Uani 1 1 d .
H15I H 0.8404 0.5888 0.7747 0.052 Uiso 1 1 calc R
C157 C 0.8668(4) 0.6135(3) 0.8477(3) 0.0420(19) Uani 1 1 d .
H15J H 0.8409 0.5856 0.8665 0.050 Uiso 1 1 calc R
C158 C 0.9072(3) 0.6524(3) 0.8763(3) 0.0380(19) Uani 1 1 d .
C159 C 0.9409(4) 0.6931(4) 0.8444(3) 0.044(2) Uani 1 1 d .
H15K H 0.9688 0.7206 0.8611 0.052 Uiso 1 1 calc R
C160 C 0.9337(3) 0.6932(3) 0.7884(3) 0.0342(17) Uani 1 1 d .
H16A H 0.9566 0.7220 0.7681 0.041 Uiso 1 1 calc R
C161 C 0.9287(5) 0.7040(3) 0.9631(3) 0.049(2) Uani 1 1 d .
H16B H 0.9586 0.7281 0.9406 0.058 Uiso 1 1 calc R
H16C H 0.8873 0.7278 0.9699 0.058 Uiso 1 1 calc R
C162 C 0.8772(4) 0.6067(4) 0.9645(3) 0.049(2) Uani 1 1 d .
H16D H 0.8718 0.5699 0.9438 0.059 Uiso 1 1 calc R
H16E H 0.8323 0.6233 0.9732 0.059 Uiso 1 1 calc R
C163 C 0.9147(4) 0.5926(4) 1.0169(3) 0.046(2) Uani 1 1 d .
H16F H 0.8891 0.5649 1.0393 0.056 Uiso 1 1 calc R
H16G H 0.9584 0.5734 1.0084 0.056 Uiso 1 1 calc R
C164 C 0.9617(4) 0.6892(4) 1.0156(3) 0.055(2) Uani 1 1 d .
H16H H 1.0070 0.6725 1.0084 0.066 Uiso 1 1 calc R
H16I H 0.9662 0.7258 1.0367 0.066 Uiso 1 1 calc R
C165 C 0.9316(4) 0.6448(3) 1.1029(3) 0.0345(18) Uani 1 1 d .
C166 C 0.8959(4) 0.6042(4) 1.1344(3) 0.050(2) Uani 1 1 d .
H16J H 0.8688 0.5761 1.1175 0.060 Uiso 1 1 calc R
C167 C 0.9011(4) 0.6062(3) 1.1901(3) 0.0392(18) Uani 1 1 d .
H16K H 0.8768 0.5782 1.2102 0.047 Uiso 1 1 calc R
C168 C 0.9712(4) 0.6811(3) 1.1866(3) 0.0419(19) Uani 1 1 d .
H16L H 0.9980 0.7086 1.2045 0.050 Uiso 1 1 calc R
C169 C 0.9697(4) 0.6817(3) 1.1315(3) 0.0421(19) Uani 1 1 d .
H16M H 0.9962 0.7088 1.1124 0.050 Uiso 1 1 calc R
C170 C 0.9076(6) 0.7004(5) 0.4412(4) 0.082(3) Uani 1 1 d U
H17A H 0.9029 0.7187 0.4065 0.099 Uiso 1 1 calc R
C171 C 0.9373(5) 0.6448(4) 0.4435(4) 0.072(3) Uani 1 1 d U
H17B H 0.9550 0.6277 0.4112 0.086 Uiso 1 1 calc R
C172 C 0.9422(4) 0.6129(4) 0.4923(3) 0.054(2) Uani 1 1 d U
C173 C 0.9139(5) 0.6426(4) 0.5358(4) 0.069(3) Uani 1 1 d U
H17C H 0.9118 0.6236 0.5702 0.083 Uiso 1 1 calc R
C174 C 0.8882(6) 0.7004(5) 0.5294(5) 0.093(4) Uani 1 1 d U
H17D H 0.8717 0.7194 0.5612 0.112 Uiso 1 1 calc R
C175 C 0.9700(5) 0.5242(4) 0.5463(3) 0.074(3) Uani 1 1 d .
H17E H 0.9266 0.5051 0.5490 0.088 Uiso 1 1 calc R
H17F H 0.9731 0.5517 0.5772 0.088 Uiso 1 1 calc R
C176 C 0.9772(5) 0.5211(4) 0.4483(3) 0.066(3) Uani 1 1 d U
H17G H 0.9344 0.5020 0.4421 0.080 Uiso 1 1 calc R
H17H H 0.9865 0.5462 0.4163 0.080 Uiso 1 1 calc R
C1 C 0.6673(8) 0.2557(6) 0.3573(7) 0.169(7) Uiso 1 1 d D
H1A H 0.6728 0.2645 0.3959 0.253 Uiso 1 1 calc R
H1B H 0.6197 0.2561 0.3485 0.253 Uiso 1 1 calc R
H1C H 0.6893 0.2856 0.3353 0.253 Uiso 1 1 calc R
C2 C 0.6902(10) 0.1841(9) 0.2860(5) 0.213(9) Uiso 1 1 d D
H2A H 0.7095 0.1450 0.2776 0.319 Uiso 1 1 calc R
H2B H 0.7132 0.2142 0.2650 0.319 Uiso 1 1 calc R
H2C H 0.6428 0.1855 0.2766 0.319 Uiso 1 1 calc R
C3 C 0.7690(5) 0.1934(6) 0.3649(6) 0.134(5) Uiso 1 1 d D
H3A H 0.7891 0.1542 0.3575 0.201 Uiso 1 1 calc R
H3B H 0.7700 0.2007 0.4040 0.201 Uiso 1 1 calc R
H3C H 0.7942 0.2235 0.3458 0.201 Uiso 1 1 calc R
C18 C 0.2657(8) -0.2310(8) 0.3767(8) 0.175(7) Uiso 1 1 d .
H18A H 0.2546 -0.1932 0.3588 0.262 Uiso 1 1 calc R
H18B H 0.2453 -0.2317 0.4128 0.262 Uiso 1 1 calc R
H18C H 0.2489 -0.2633 0.3550 0.262 Uiso 1 1 calc R
C19 C 0.3608(14) -0.2428(12) 0.3242(6) 0.327(16) Uiso 1 1 d D
H19A H 0.3446 -0.2082 0.3034 0.491 Uiso 1 1 calc R
H19B H 0.3440 -0.2786 0.3078 0.491 Uiso 1 1 calc R
H19C H 0.4096 -0.2446 0.3237 0.491 Uiso 1 1 calc R
C20 C 0.3628(10) -0.2912(8) 0.4022(8) 0.187(8) Uiso 1 1 d .
H20A H 0.3516 -0.2946 0.4408 0.280 Uiso 1 1 calc R
H20B H 0.4113 -0.2925 0.3977 0.280 Uiso 1 1 calc R
H20C H 0.3439 -0.3241 0.3825 0.280 Uiso 1 1 calc R
C21 C 0.2403(6) 0.2460(4) 0.1663(5) 0.110(4) Uiso 1 1 d D
H21A H 0.2643 0.2591 0.1984 0.165 Uiso 1 1 calc R
H21B H 0.1980 0.2686 0.1631 0.165 Uiso 1 1 calc R
H21C H 0.2674 0.2524 0.1338 0.165 Uiso 1 1 calc R
C22 C 0.1939(8) 0.1684(7) 0.1194(7) 0.159(6) Uiso 1 1 d .
H22A H 0.1812 0.1270 0.1192 0.238 Uiso 1 1 calc R
H22B H 0.2249 0.1754 0.0895 0.238 Uiso 1 1 calc R
H22C H 0.1541 0.1942 0.1151 0.238 Uiso 1 1 calc R
C23 C 0.1740(8) 0.1689(8) 0.2132(6) 0.190(8) Uiso 1 1 d D
H23A H 0.1907 0.1770 0.2496 0.285 Uiso 1 1 calc R
H23B H 0.1623 0.1274 0.2110 0.285 Uiso 1 1 calc R
H23C H 0.1344 0.1942 0.2060 0.285 Uiso 1 1 calc R
C38 C 0.5505(6) -0.3582(7) 0.1689(7) 0.170(7) Uiso 1 1 d D
H38A H 0.5428 -0.4006 0.1674 0.255 Uiso 1 1 calc R
H38B H 0.5731 -0.3491 0.2028 0.255 Uiso 1 1 calc R
H38C H 0.5782 -0.3468 0.1380 0.255 Uiso 1 1 calc R
C39 C 0.4319(8) -0.3482(7) 0.2030(7) 0.166(7) Uiso 1 1 d D
H39A H 0.4304 -0.3911 0.1990 0.249 Uiso 1 1 calc R
H39B H 0.3886 -0.3301 0.1930 0.249 Uiso 1 1 calc R
H39C H 0.4419 -0.3387 0.2407 0.249 Uiso 1 1 calc R
C40 C 0.4543(8) -0.3383(7) 0.1125(5) 0.155(6) Uiso 1 1 d D
H40A H 0.4486 -0.3810 0.1098 0.233 Uiso 1 1 calc R
H40B H 0.4835 -0.3254 0.0831 0.233 Uiso 1 1 calc R
H40C H 0.4109 -0.3177 0.1094 0.233 Uiso 1 1 calc R
C41 C 0.8044(12) -0.1959(10) 0.0756(6) 0.264(12) Uiso 1 1 d D
H41A H 0.7661 -0.2047 0.0529 0.396 Uiso 1 1 calc R
H41B H 0.8426 -0.2215 0.0654 0.396 Uiso 1 1 calc R
H41C H 0.8157 -0.1545 0.0705 0.396 Uiso 1 1 calc R
C42 C 0.8495(8) -0.1941(9) 0.1648(8) 0.207(9) Uiso 1 1 d D
H42A H 0.8422 -0.2011 0.2036 0.311 Uiso 1 1 calc R
H42B H 0.8610 -0.1528 0.1589 0.311 Uiso 1 1 calc R
H42C H 0.8860 -0.2202 0.1519 0.311 Uiso 1 1 calc R
C43 C 0.7721(13) -0.2712(11) 0.1338(11) 0.283(13) Uiso 1 1 d .
H43A H 0.7318 -0.2770 0.1124 0.425 Uiso 1 1 calc R
H43B H 0.7651 -0.2850 0.1710 0.425 Uiso 1 1 calc R
H43C H 0.8095 -0.2936 0.1175 0.425 Uiso 1 1 calc R
C58 C 0.5042(8) 0.3242(6) 0.2198(4) 0.146(6) Uiso 1 1 d D
H58A H 0.4587 0.3129 0.2286 0.218 Uiso 1 1 calc R
H58B H 0.5058 0.3673 0.2177 0.218 Uiso 1 1 calc R
H58C H 0.5346 0.3093 0.2482 0.218 Uiso 1 1 calc R
C59 C 0.5912(6) 0.3185(7) 0.1486(7) 0.175(7) Uiso 1 1 d D
H59A H 0.6036 0.2996 0.1141 0.263 Uiso 1 1 calc R
H59B H 0.6245 0.3077 0.1762 0.263 Uiso 1 1 calc R
H59C H 0.5892 0.3614 0.1437 0.263 Uiso 1 1 calc R
C60 C 0.4727(6) 0.3253(6) 0.1292(5) 0.136(5) Uiso 1 1 d D
H60A H 0.4286 0.3121 0.1400 0.204 Uiso 1 1 calc R
H60B H 0.4821 0.3131 0.0918 0.204 Uiso 1 1 calc R
H60C H 0.4735 0.3684 0.1315 0.204 Uiso 1 1 calc R
C89 C 0.1605(7) 0.7738(5) 0.1085(6) 0.137(6) Uiso 1 1 d D
H89A H 0.1643 0.7804 0.0693 0.206 Uiso 1 1 calc R
H89B H 0.1835 0.8049 0.1277 0.206 Uiso 1 1 calc R
H89C H 0.1134 0.7748 0.1190 0.206 Uiso 1 1 calc R
C90 C 0.2649(5) 0.7114(7) 0.1098(7) 0.153(6) Uiso 1 1 d D
H90A H 0.2711 0.7145 0.0705 0.229 Uiso 1 1 calc R
H90B H 0.2842 0.6737 0.1228 0.229 Uiso 1 1 calc R
H90C H 0.2870 0.7440 0.1276 0.229 Uiso 1 1 calc R
C92 C 0.1965(18) 0.7005(15) 0.1823(5) 0.43(2) Uiso 1 1 d D
H92A H 0.1518 0.7024 0.1985 0.640 Uiso 1 1 calc R
H92B H 0.2245 0.7292 0.2001 0.640 Uiso 1 1 calc R
H92C H 0.2162 0.6607 0.1872 0.640 Uiso 1 1 calc R
C106 C -0.2324(4) 0.2834(6) 0.1469(6) 0.120(5) Uiso 1 1 d D
H10D H -0.2450 0.3199 0.1662 0.179 Uiso 1 1 calc R
H10E H -0.2534 0.2499 0.1646 0.179 Uiso 1 1 calc R
H10F H -0.2474 0.2866 0.1092 0.179 Uiso 1 1 calc R
C107 C -0.1353(8) 0.2722(7) 0.2062(5) 0.170(7) Uiso 1 1 d D
H10G H -0.1520 0.3077 0.2250 0.255 Uiso 1 1 calc R
H10H H -0.0866 0.2704 0.2073 0.255 Uiso 1 1 calc R
H10I H -0.1526 0.2371 0.2242 0.255 Uiso 1 1 calc R
C108 C -0.1341(8) 0.2183(6) 0.1214(6) 0.146(6) Uiso 1 1 d D
H10J H -0.0855 0.2144 0.1243 0.218 Uiso 1 1 calc R
H10K H -0.1468 0.2194 0.0830 0.218 Uiso 1 1 calc R
H10L H -0.1542 0.1845 0.1393 0.218 Uiso 1 1 calc R
C109 C 0.7098(12) 0.7569(6) 0.6540(10) 0.256(12) Uiso 1 1 d D
H10M H 0.7533 0.7683 0.6400 0.384 Uiso 1 1 calc R
H10N H 0.7096 0.7595 0.6937 0.384 Uiso 1 1 calc R
H10O H 0.6749 0.7836 0.6391 0.384 Uiso 1 1 calc R
C110 C 0.6869(13) 0.6949(11) 0.5774(5) 0.301(14) Uiso 1 1 d D
H11B H 0.7256 0.7118 0.5595 0.451 Uiso 1 1 calc R
H11C H 0.6468 0.7188 0.5684 0.451 Uiso 1 1 calc R
H11D H 0.6818 0.6544 0.5649 0.451 Uiso 1 1 calc R
C111 C 0.6330(8) 0.6721(10) 0.6594(9) 0.251(12) Uiso 1 1 d D
H11E H 0.6386 0.6616 0.6978 0.377 Uiso 1 1 calc R
H11F H 0.6208 0.6371 0.6391 0.377 Uiso 1 1 calc R
H11G H 0.5978 0.7028 0.6557 0.377 Uiso 1 1 calc R
C126 C 0.9141(13) 0.1730(14) 0.7189(11) 0.38(2) Uiso 1 1 d D
H12A H 0.8836 0.2062 0.7278 0.563 Uiso 1 1 calc R
H12B H 0.9363 0.1585 0.7520 0.563 Uiso 1 1 calc R
H12C H 0.8890 0.1411 0.7029 0.563 Uiso 1 1 calc R
C127 C 0.9205(7) 0.1786(7) 0.6326(5) 0.156(6) Uiso 1 1 d D
H12F H 0.8748 0.1923 0.6410 0.234 Uiso 1 1 calc R
H12G H 0.9216 0.1358 0.6270 0.234 Uiso 1 1 calc R
H12H H 0.9357 0.1984 0.5995 0.234 Uiso 1 1 calc R
C128 C 1.0266(8) 0.1655(10) 0.6534(9) 0.257(12) Uiso 1 1 d D
H12I H 1.0453 0.1932 0.6273 0.385 Uiso 1 1 calc R
H12J H 1.0148 0.1293 0.6346 0.385 Uiso 1 1 calc R
H12K H 1.0596 0.1558 0.6816 0.385 Uiso 1 1 calc R
C129 C 1.2963(11) 0.3251(10) 0.6066(6) 0.242(11) Uiso 1 1 d D
H12L H 1.2666 0.3123 0.5778 0.362 Uiso 1 1 calc R
H12M H 1.3396 0.3044 0.6030 0.362 Uiso 1 1 calc R
H12N H 1.3020 0.3678 0.6034 0.362 Uiso 1 1 calc R
C130 C 1.2524(8) 0.2466(5) 0.6597(7) 0.152(6) Uiso 1 1 d D
H13B H 1.2156 0.2401 0.6347 0.229 Uiso 1 1 calc R
H13C H 1.2402 0.2332 0.6962 0.229 Uiso 1 1 calc R
H13D H 1.2923 0.2244 0.6475 0.229 Uiso 1 1 calc R
C131 C 1.3230(8) 0.3337(9) 0.6935(8) 0.219(10) Uiso 1 1 d D
H13E H 1.3258 0.3764 0.6878 0.328 Uiso 1 1 calc R
H13F H 1.3647 0.3139 0.6818 0.328 Uiso 1 1 calc R
H13G H 1.3155 0.3254 0.7320 0.328 Uiso 1 1 calc R
C146 C 0.9313(10) 0.8452(9) 0.6344(8) 0.215(9) Uiso 1 1 d .
H14D H 0.9127 0.8291 0.6011 0.322 Uiso 1 1 calc R
H14E H 0.9374 0.8876 0.6297 0.322 Uiso 1 1 calc R
H14F H 0.9006 0.8387 0.6647 0.322 Uiso 1 1 calc R
C147 C 1.0180(9) 0.8428(8) 0.6912(7) 0.170(7) Uiso 1 1 d .
H14G H 1.0221 0.8850 0.6831 0.255 Uiso 1 1 calc R
H14H H 1.0614 0.8260 0.7027 0.255 Uiso 1 1 calc R
H14I H 0.9855 0.8379 0.7204 0.255 Uiso 1 1 calc R
C148 C 1.0417(7) 0.8311(6) 0.5995(5) 0.124(5) Uiso 1 1 d .
H14J H 1.0281 0.8104 0.5668 0.186 Uiso 1 1 calc R
H14K H 1.0881 0.8199 0.6080 0.186 Uiso 1 1 calc R
H14L H 1.0378 0.8738 0.5931 0.186 Uiso 1 1 calc R
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'
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
O4 Cu1 O2 164.2(2) 2_656 .
O4 Cu1 O3 93.9(3) 2_656 2_656
O2 Cu1 O3 85.5(2) . 2_656
O4 Cu1 O1 86.6(3) 2_656 .
O2 Cu1 O1 90.8(2) . .
O3 Cu1 O1 168.6(2) 2_656 .
O4 Cu1 N1 93.2(2) 2_656 .
O2 Cu1 N1 102.4(2) . .
O3 Cu1 N1 100.8(2) 2_656 .
O1 Cu1 N1 90.4(2) . .
O6 Cu2 O5 92.3(2) . .
O6 Cu2 O12 169.2(2) . .
O5 Cu2 O12 85.5(2) . .
O6 Cu2 O11 86.9(2) . .
O5 Cu2 O11 163.0(2) . .
O12 Cu2 O11 92.1(2) . .
O6 Cu2 N3 96.0(2) . .
O5 Cu2 N3 98.0(2) . .
O12 Cu2 N3 94.8(2) . .
O11 Cu2 N3 99.1(2) . .
O10 Cu3 O8 167.9(2) . .
O10 Cu3 O9 92.1(2) . .
O8 Cu3 O9 85.8(3) . .
O10 Cu3 O7 87.0(2) . .
O8 Cu3 O7 91.7(2) . .
O9 Cu3 O7 163.4(2) . .
O10 Cu3 N6 95.7(2) . 2_656
O8 Cu3 N6 96.3(2) . 2_656
O9 Cu3 N6 101.8(2) . 2_656
O7 Cu3 N6 94.8(2) . 2_656
O13 Cu4 O15 166.6(2) . 2_565
O13 Cu4 O14 94.1(2) . .
O15 Cu4 O14 86.0(2) 2_565 .
O13 Cu4 O16 85.7(3) . 2_565
O15 Cu4 O16 90.9(2) 2_565 2_565
O14 Cu4 O16 165.9(2) . 2_565
O13 Cu4 N9 91.4(3) . .
O15 Cu4 N9 101.8(2) 2_565 .
O14 Cu4 N9 99.9(2) . .
O16 Cu4 N9 94.1(2) 2_565 .
O24 Cu5 O17 168.4(2) . .
O24 Cu5 O23 92.4(2) . .
O17 Cu5 O23 86.4(2) . .
O24 Cu5 O18 86.3(2) . .
O17 Cu5 O18 91.6(2) . .
O23 Cu5 O18 163.0(2) . .
O24 Cu5 N11 96.5(2) . .
O17 Cu5 N11 95.2(2) . .
O23 Cu5 N11 96.1(2) . .
O18 Cu5 N11 100.8(2) . .
O22 Cu6 O20 167.9(2) . .
O22 Cu6 O21 91.8(2) . .
O20 Cu6 O21 86.4(2) . .
O22 Cu6 O19 87.2(2) . .
O20 Cu6 O19 91.3(2) . .
O21 Cu6 O19 164.1(2) . .
O22 Cu6 N14 95.8(2) . 2_767
O20 Cu6 N14 96.4(2) . 2_767
O21 Cu6 N14 98.0(2) . 2_767
O19 Cu6 N14 97.9(2) . 2_767
C5 O1 Cu1 123.6(6) . .
C7 O2 Cu1 126.0(5) . .
C14 O3 Cu1 124.6(5) . 2_656
C16 O4 Cu1 125.2(6) . 2_656
C25 O5 Cu2 125.9(5) . .
C27 O6 Cu2 127.8(4) . .
C34 O7 Cu3 126.7(5) . .
C36 O8 Cu3 127.9(5) . .
C45 O9 Cu3 125.6(6) . .
C47 O10 Cu3 128.0(5) . .
C54 O11 Cu2 126.3(5) . .
C56 O12 Cu2 126.3(5) . .
C93 O13 Cu4 123.9(6) . .
C95 O14 Cu4 125.3(5) . .
C102 O15 Cu4 126.2(5) . 2_565
C104 O16 Cu4 127.3(6) . 2_565
C115 O17 Cu5 126.4(5) . .
C113 O18 Cu5 126.6(5) . .
C122 O19 Cu6 125.8(5) . .
C124 O20 Cu6 127.7(5) . .
C133 O21 Cu6 127.1(5) . .
C135 O22 Cu6 128.6(5) . .
C142 O23 Cu5 125.5(5) . .
C144 O24 Cu5 129.5(5) . .
C61 N1 C65 116.8(6) . .
C61 N1 Cu1 116.5(5) . .
C65 N1 Cu1 126.7(5) . .
C63 N2 C67 119.1(7) . .
C63 N2 C66 121.1(7) . .
C67 N2 C66 112.1(7) . .
C72 N3 C68 115.0(6) . .
C72 N3 Cu2 122.1(5) . .
C68 N3 Cu2 122.8(5) . .
C70 N4 C73 122.7(6) . .
C70 N4 C74 118.7(6) . .
C73 N4 C74 109.6(6) . .
C77 N5 C76 116.3(7) . .
C77 N5 C75 122.5(7) . .
C76 N5 C75 113.5(6) . .
C80 N6 C79 116.1(7) . .
C80 N6 Cu3 121.9(6) . 2_656
C79 N6 Cu3 121.8(5) . 2_656
C86 N7 C82 111.4(10) . .
C84 N8 C87 120.7(7) . .
C84 N8 C88 120.5(7) . .
C87 N8 C88 113.0(7) . .
C153 N9 C149 112.2(7) . .
C153 N9 Cu4 117.2(5) . .
C149 N9 Cu4 130.2(5) . .
C151 N10 C155 117.9(7) . .
C151 N10 C154 120.3(7) . .
C155 N10 C154 113.2(7) . .
C160 N11 C156 115.0(7) . .
C160 N11 Cu5 120.4(5) . .
C156 N11 Cu5 124.1(5) . .
C158 N12 C162 124.3(6) . .
C158 N12 C161 116.7(6) . .
C162 N12 C161 113.4(6) . .
C165 N13 C164 120.2(7) . .
C165 N13 C163 120.0(6) . .
C164 N13 C163 111.2(6) . .
C167 N14 C168 114.8(7) . .
C167 N14 Cu6 124.0(5) . 2_767
C168 N14 Cu6 121.2(5) . 2_767
C174 N15 C170 113.0(9) . .
C172 N16 C175 122.3(6) . .
C172 N16 C176 120.0(7) . .
C175 N16 C176 112.3(7) . .
C1 C4 C2 108.4(12) . .
C1 C4 C3 109.2(12) . .
C2 C4 C3 114.2(12) . .
C1 C4 C5 103.0(11) . .
C2 C4 C5 113.2(11) . .
C3 C4 C5 108.2(9) . .
O1 C5 C6 126.0(9) . .
O1 C5 C4 112.7(10) . .
C6 C5 C4 121.2(9) . .
C5 C6 C7 126.1(9) . .
O2 C7 C6 123.2(8) . .
O2 C7 C8 114.7(7) . .
C6 C7 C8 122.0(8) . .
C13 C8 C9 118.6(7) . .
C13 C8 C7 118.7(7) . .
C9 C8 C7 122.7(7) . .
C10 C9 C8 119.7(8) . .
C9 C10 C11 122.4(7) . .
C12 C11 C10 119.0(8) . .
C13 C12 C11 119.3(8) . .
C13 C12 C14 118.1(7) . .
C11 C12 C14 122.6(8) . .
C12 C13 C8 120.9(7) . .
O3 C14 C15 124.9(8) . .
O3 C14 C12 115.5(7) . .
C15 C14 C12 119.4(7) . .
C16 C15 C14 124.9(8) . .
O4 C16 C15 126.3(8) . .
O4 C16 C17 113.4(9) . .
C15 C16 C17 120.3(9) . .
C20 C17 C18 118.3(14) . .
C20 C17 C19 99.5(14) . .
C18 C17 C19 104.1(15) . .
C20 C17 C16 113.6(12) . .
C18 C17 C16 109.0(10) . .
C19 C17 C16 111.5(13) . .
C22 C24 C23 103.2(12) . .
C22 C24 C21 102.4(10) . .
C23 C24 C21 113.2(10) . .
C22 C24 C25 108.7(9) . .
C23 C24 C25 114.3(10) . .
C21 C24 C25 113.6(9) . .
O5 C25 C26 125.9(8) . .
O5 C25 C24 114.3(8) . .
C26 C25 C24 119.8(8) . .
C25 C26 C27 126.6(8) . .
O6 C27 C26 121.0(7) . .
O6 C27 C28 115.8(6) . .
C26 C27 C28 122.9(7) . .
C29 C28 C33 119.5(8) . .
C29 C28 C27 123.3(7) . .
C33 C28 C27 117.2(8) . .
C30 C29 C28 119.6(8) . .
C31 C30 C29 121.1(10) . .
C30 C31 C32 121.2(9) . .
C33 C32 C31 117.6(7) . .
C33 C32 C34 119.3(8) . .
C31 C32 C34 123.0(8) . .
C32 C33 C28 120.6(8) . .
O7 C34 C35 126.6(7) . .
O7 C34 C32 113.9(7) . .
C35 C34 C32 119.4(9) . .
C34 C35 C36 121.3(9) . .
O8 C36 C35 124.2(8) . .
O8 C36 C37 116.5(7) . .
C35 C36 C37 119.1(8) . .
C36 C37 C38 111.5(10) . .
C36 C37 C40 108.0(10) . .
C38 C37 C40 106.8(11) . .
C36 C37 C39 115.9(10) . .
C38 C37 C39 114.6(12) . .
C40 C37 C39 98.7(11) . .
C42 C44 C41 105.0(15) . .
C42 C44 C43 112.8(16) . .
C41 C44 C43 101.4(15) . .
C42 C44 C45 118.0(14) . .
C41 C44 C45 106.7(13) . .
C43 C44 C45 111.1(14) . .
O9 C45 C46 126.4(9) . .
O9 C45 C44 114.3(10) . .
C46 C45 C44 119.3(11) . .
C45 C46 C47 123.9(10) . .
O10 C47 C46 123.8(9) . .
O10 C47 C48 117.2(8) . .
C46 C47 C48 118.9(10) . .
C49 C48 C53 119.0(10) . .
C49 C48 C47 122.2(10) . .
C53 C48 C47 118.6(8) . .
C48 C49 C50 119.6(13) . .
C49 C50 C51 122.6(15) . .
C52 C51 C50 116.4(14) . .
C51 C52 C53 118.0(10) . .
C51 C52 C54 121.3(10) . .
C53 C52 C54 120.1(7) . .
C48 C53 C52 123.7(8) . .
O11 C54 C55 125.2(8) . .
O11 C54 C52 114.0(7) . .
C55 C54 C52 120.6(9) . .
C54 C55 C56 123.9(9) . .
O12 C56 C55 126.0(8) . .
O12 C56 C57 113.5(7) . .
C55 C56 C57 120.5(8) . .
C59 C57 C58 111.7(11) . .
C59 C57 C60 108.3(11) . .
C58 C57 C60 101.4(10) . .
C59 C57 C56 116.3(9) . .
C58 C57 C56 104.7(9) . .
C60 C57 C56 113.5(9) . .
N1 C61 C62 124.4(7) . .
C63 C62 C61 119.6(8) . .
C62 C63 N2 122.6(8) . .
C62 C63 C64 116.4(7) . .
N2 C63 C64 120.7(7) . .
C65 C64 C63 120.9(8) . .
N1 C65 C64 121.7(8) . .
N2 C66 C67 112.8(8) . 2_756
N2 C67 C66 115.0(7) . 2_756
N3 C68 C69 127.8(7) . .
C68 C69 C70 117.1(7) . .
N4 C70 C71 120.0(7) . .
N4 C70 C69 123.6(7) . .
C71 C70 C69 116.5(7) . .
C70 C71 C72 119.0(7) . .
N3 C72 C71 124.5(7) . .
N4 C73 C76 115.0(7) . .
N4 C74 C75 112.0(7) . .
C74 C75 N5 110.8(6) . .
N5 C76 C73 107.7(7) . .
C81 C77 N5 126.2(8) . .
C81 C77 C78 115.8(7) . .
N5 C77 C78 117.9(7) . .
C79 C78 C77 120.5(8) . .
N6 C79 C78 121.9(7) . .
N6 C80 C81 127.3(8) . .
C77 C81 C80 118.4(8) . .
N7 C82 C83 126.9(10) . .
C84 C83 C82 120.4(10) . .
N8 C84 C85 123.9(8) . .
N8 C84 C83 122.8(8) . .
C85 C84 C83 113.2(9) . .
C84 C85 C86 123.0(11) . .
N7 C86 C85 124.5(12) . .
N8 C87 C88 111.5(8) . 2_655
N8 C88 C87 115.9(8) . 2_655
C92 C91 C89 116.1(17) . .
C92 C91 C90 98.2(16) . .
C89 C91 C90 112.0(11) . .
C92 C91 C93 111.9(15) . .
C89 C91 C93 108.7(10) . .
C90 C91 C93 109.5(9) . .
O13 C93 C94 128.6(8) . .
O13 C93 C91 114.6(8) . .
C94 C93 C91 116.7(8) . .
C95 C94 C93 121.2(8) . .
O14 C95 C94 125.0(8) . .
O14 C95 C96 115.4(7) . .
C94 C95 C96 119.5(7) . .
C101 C96 C97 119.6(8) . .
C101 C96 C95 118.6(6) . .
C97 C96 C95 121.8(8) . .
C98 C97 C96 119.0(8) . .
C97 C98 C99 121.7(7) . .
C98 C99 C100 120.4(7) . .
C101 C100 C99 117.6(7) . .
C101 C100 C102 118.4(6) . .
C99 C100 C102 124.0(7) . .
C96 C101 C100 121.6(7) . .
O15 C102 C103 123.3(7) . .
O15 C102 C100 116.1(6) . .
C103 C102 C100 120.6(7) . .
C104 C103 C102 129.6(8) . .
O16 C104 C103 122.3(8) . .
O16 C104 C105 114.2(9) . .
C103 C104 C105 123.4(8) . .
C108 C105 C107 108.1(11) . .
C108 C105 C106 113.5(11) . .
C107 C105 C106 109.1(11) . .
C108 C105 C104 106.3(10) . .
C107 C105 C104 115.3(10) . .
C106 C105 C104 104.7(8) . .
C111 C112 C110 103.7(14) . .
C111 C112 C109 113.5(15) . .
C110 C112 C109 107.4(15) . .
C111 C112 C113 116.6(12) . .
C110 C112 C113 109.0(13) . .
C109 C112 C113 106.3(11) . .
O18 C113 C114 123.8(8) . .
O18 C113 C112 116.0(9) . .
C114 C113 C112 120.2(9) . .
C113 C114 C115 127.4(9) . .
O17 C115 C114 122.5(9) . .
O17 C115 C116 114.1(6) . .
C114 C115 C116 123.1(9) . .
C121 C116 C117 117.8(9) . .
C121 C116 C115 119.6(8) . .
C117 C116 C115 122.6(7) . .
C118 C117 C116 120.6(9) . .
C117 C118 C119 119.7(10) . .
C120 C119 C118 120.1(9) . .
C121 C120 C119 119.7(8) . .
C121 C120 C122 118.3(8) . .
C119 C120 C122 121.8(8) . .
C120 C121 C116 121.8(9) . .
O19 C122 C123 125.2(8) . .
O19 C122 C120 112.9(7) . .
C123 C122 C120 121.8(8) . .
C122 C123 C124 123.1(9) . .
O20 C124 C123 126.3(9) . .
O20 C124 C125 116.6(8) . .
C123 C124 C125 116.9(9) . .
C128 C125 C126 135.1(18) . .
C128 C125 C127 94.4(12) . .
C126 C125 C127 90.3(15) . .
C128 C125 C124 107.7(13) . .
C126 C125 C124 112.3(14) . .
C127 C125 C124 110.4(10) . .
C130 C132 C131 121.2(13) . .
C130 C132 C129 105.6(13) . .
C131 C132 C129 95.4(13) . .
C130 C132 C133 112.7(10) . .
C131 C132 C133 109.0(11) . .
C129 C132 C133 111.5(12) . .
O21 C133 C134 125.1(8) . .
O21 C133 C132 115.0(8) . .
C134 C133 C132 119.8(8) . .
C133 C134 C135 123.6(9) . .
O22 C135 C134 123.7(8) . .
O22 C135 C136 117.6(7) . .
C134 C135 C136 118.7(8) . .
C137 C136 C141 119.9(10) . .
C137 C136 C135 122.1(9) . .
C141 C136 C135 118.0(8) . .
C136 C137 C138 119.0(13) . .
C139 C138 C137 123.4(15) . .
C138 C139 C140 117.0(13) . .
C141 C140 C139 116.9(9) . .
C141 C140 C142 119.9(8) . .
C139 C140 C142 121.9(9) . .
C140 C141 C136 123.3(8) . .
O23 C142 C143 126.2(8) . .
O23 C142 C140 114.1(7) . .
C143 C142 C140 119.4(8) . .
C142 C143 C144 124.7(8) . .
O24 C144 C143 121.3(8) . .
O24 C144 C145 116.7(8) . .
C143 C144 C145 121.8(9) . .
C147 C145 C144 111.5(12) . .
C147 C145 C148 108.6(12) . .
C144 C145 C148 116.3(8) . .
C147 C145 C146 102.7(12) . .
C144 C145 C146 111.8(11) . .
C148 C145 C146 104.9(12) . .
N9 C149 C150 126.1(8) . .
C151 C150 C149 120.6(8) . .
C150 C151 N10 123.4(8) . .
C150 C151 C152 117.2(8) . .
N10 C151 C152 119.4(8) . .
C153 C152 C151 115.2(8) . .
N9 C153 C152 128.5(8) . .
N10 C154 C155 112.9(8) . 2_665
N10 C155 C154 111.1(8) . 2_665
C157 C156 N11 126.4(8) . .
C156 C157 C158 118.4(8) . .
N12 C158 C159 124.6(7) . .
N12 C158 C157 119.7(7) . .
C159 C158 C157 115.6(7) . .
C160 C159 C158 120.0(8) . .
N11 C160 C159 124.4(7) . .
C164 C161 N12 110.7(6) . .
N12 C162 C163 110.7(6) . .
N13 C163 C162 110.2(7) . .
N13 C164 C161 112.3(7) . .
C169 C165 N13 124.0(7) . .
C169 C165 C166 115.2(7) . .
N13 C165 C166 120.8(7) . .
C167 C166 C165 118.6(8) . .
N14 C167 C166 126.4(8) . .
C169 C168 N14 122.7(7) . .
C165 C169 C168 122.2(7) . .
N15 C170 C171 124.7(10) . .
C170 C171 C172 121.6(9) . .
N16 C172 C173 123.4(8) . .
N16 C172 C171 123.4(8) . .
C173 C172 C171 113.2(8) . .
C172 C173 C174 120.4(10) . .
N15 C174 C173 126.8(11) . .
N16 C175 C176 115.4(7) . 2_766
C175 C176 N16 112.5(8) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.914(6) 2_656
Cu1 O2 1.926(5) .
Cu1 O3 1.948(5) 2_656
Cu1 O1 1.975(6) .
Cu1 N1 2.233(6) .
Cu2 O6 1.932(5) .
Cu2 O5 1.937(5) .
Cu2 O12 1.940(5) .
Cu2 O11 1.943(5) .
Cu2 N3 2.209(6) .
Cu3 O10 1.867(6) .
Cu3 O8 1.922(6) .
Cu3 O9 1.934(6) .
Cu3 O7 1.940(5) .
Cu3 N6 2.204(7) 2_656
Cu4 O13 1.900(6) .
Cu4 O15 1.919(5) 2_565
Cu4 O14 1.941(5) .
Cu4 O16 1.987(6) 2_565
Cu4 N9 2.205(6) .
Cu5 O24 1.909(6) .
Cu5 O17 1.914(6) .
Cu5 O23 1.915(5) .
Cu5 O18 1.958(5) .
Cu5 N11 2.192(6) .
Cu6 O22 1.897(5) .
Cu6 O20 1.926(5) .
Cu6 O21 1.934(5) .
Cu6 O19 1.968(5) .
Cu6 N14 2.209(6) 2_767
O1 C5 1.278(11) .
O2 C7 1.295(9) .
O3 C14 1.268(8) .
O3 Cu1 1.948(5) 2_656
O4 C16 1.248(11) .
O4 Cu1 1.914(6) 2_656
O5 C25 1.268(9) .
O6 C27 1.309(8) .
O7 C34 1.289(9) .
O8 C36 1.322(10) .
O9 C45 1.229(12) .
O10 C47 1.235(12) .
O11 C54 1.278(10) .
O12 C56 1.243(9) .
O13 C93 1.233(10) .
O14 C95 1.280(8) .
O15 C102 1.280(8) .
O15 Cu4 1.919(5) 2_565
O16 C104 1.239(9) .
O16 Cu4 1.987(6) 2_565
O17 C115 1.296(10) .
O18 C113 1.244(10) .
O19 C122 1.286(9) .
O20 C124 1.216(11) .
O21 C133 1.262(10) .
O22 C135 1.278(9) .
O23 C142 1.269(10) .
O24 C144 1.271(10) .
N1 C61 1.335(9) .
N1 C65 1.348(10) .
N2 C63 1.382(9) .
N2 C67 1.431(10) .
N2 C66 1.441(10) .
N3 C72 1.298(9) .
N3 C68 1.315(9) .
N4 C70 1.375(9) .
N4 C73 1.396(10) .
N4 C74 1.466(9) .
N5 C77 1.373(9) .
N5 C76 1.468(10) .
N5 C75 1.480(10) .
N6 C80 1.322(10) .
N6 C79 1.331(10) .
N6 Cu3 2.204(7) 2_656
N7 C86 1.333(14) .
N7 C82 1.346(13) .
N8 C84 1.348(11) .
N8 C87 1.453(10) .
N8 C88 1.463(11) .
N9 C153 1.320(10) .
N9 C149 1.337(10) .
N10 C151 1.376(10) .
N10 C155 1.473(10) .
N10 C154 1.487(10) .
N11 C160 1.301(9) .
N11 C156 1.354(9) .
N12 C158 1.391(9) .
N12 C162 1.418(10) .
N12 C161 1.535(9) .
N13 C165 1.376(9) .
N13 C164 1.454(10) .
N13 C163 1.469(9) .
N14 C167 1.285(9) .
N14 C168 1.375(9) .
N14 Cu6 2.209(6) 2_767
N15 C174 1.299(13) .
N15 C170 1.347(11) .
N16 C172 1.346(10) .
N16 C175 1.451(10) .
N16 C176 1.463(10) .
C4 C1 1.499(4) .
C4 C2 1.499(4) .
C4 C3 1.509(5) .
C4 C5 1.584(14) .
C5 C6 1.314(13) .
C6 C7 1.368(11) .
C7 C8 1.502(11) .
C8 C13 1.403(10) .
C8 C9 1.407(10) .
C9 C10 1.325(11) .
C10 C11 1.404(11) .
C11 C12 1.382(10) .
C12 C13 1.380(10) .
C12 C14 1.506(11) .
C14 C15 1.398(11) .
C15 C16 1.388(12) .
C16 C17 1.569(12) .
C17 C20 1.391(19) .
C17 C18 1.431(17) .
C17 C19 1.501(5) .
C24 C22 1.492(17) .
C24 C23 1.501(5) .
C24 C21 1.501(5) .
C24 C25 1.503(11) .
C25 C26 1.369(11) .
C26 C27 1.414(10) .
C27 C28 1.464(11) .
C28 C29 1.377(11) .
C28 C33 1.424(10) .
C29 C30 1.368(13) .
C30 C31 1.340(13) .
C31 C32 1.432(13) .
C32 C33 1.350(11) .
C32 C34 1.503(10) .
C34 C35 1.420(11) .
C35 C36 1.431(12) .
C36 C37 1.484(13) .
C37 C38 1.497(4) .
C37 C40 1.506(5) .
C37 C39 1.507(5) .
C44 C42 1.498(4) .
C44 C41 1.502(5) .
C44 C43 1.51(2) .
C44 C45 1.556(15) .
C45 C46 1.339(14) .
C46 C47 1.416(12) .
C47 C48 1.503(13) .
C48 C49 1.319(14) .
C48 C53 1.368(11) .
C49 C50 1.407(17) .
C50 C51 1.419(18) .
C51 C52 1.384(15) .
C52 C53 1.410(11) .
C52 C54 1.465(12) .
C54 C55 1.374(12) .
C55 C56 1.414(10) .
C56 C57 1.532(12) .
C57 C59 1.494(4) .
C57 C58 1.498(4) .
C57 C60 1.505(5) .
C61 C62 1.405(10) .
C62 C63 1.363(11) .
C63 C64 1.415(12) .
C64 C65 1.398(11) .
C66 C67 1.479(11) 2_756
C67 C66 1.479(11) 2_756
C68 C69 1.360(10) .
C69 C70 1.415(10) .
C70 C71 1.381(10) .
C71 C72 1.411(10) .
C73 C76 1.532(10) .
C74 C75 1.474(10) .
C77 C81 1.366(10) .
C77 C78 1.442(11) .
C78 C79 1.395(10) .
C80 C81 1.379(10) .
C82 C83 1.392(14) .
C83 C84 1.376(12) .
C84 C85 1.363(13) .
C85 C86 1.403(15) .
C87 C88 1.487(13) 2_655
C88 C87 1.487(13) 2_655
C91 C92 1.499(4) .
C91 C89 1.500(4) .
C91 C90 1.502(5) .
C91 C93 1.530(12) .
C93 C94 1.444(12) .
C94 C95 1.403(11) .
C95 C96 1.510(12) .
C96 C101 1.381(10) .
C96 C97 1.408(10) .
C97 C98 1.366(11) .
C98 C99 1.375(11) .
C99 C100 1.406(10) .
C100 C101 1.397(10) .
C100 C102 1.478(10) .
C102 C103 1.363(10) .
C103 C104 1.341(12) .
C104 C105 1.547(12) .
C105 C108 1.497(4) .
C105 C107 1.502(5) .
C105 C106 1.502(5) .
C112 C111 1.496(4) .
C112 C110 1.498(4) .
C112 C109 1.501(5) .
C112 C113 1.553(11) .
C113 C114 1.360(12) .
C114 C115 1.387(10) .
C115 C116 1.495(12) .
C116 C121 1.412(11) .
C116 C117 1.447(12) .
C117 C118 1.376(13) .
C118 C119 1.426(13) .
C119 C120 1.405(12) .
C120 C121 1.376(12) .
C120 C122 1.488(11) .
C122 C123 1.365(11) .
C123 C124 1.436(12) .
C124 C125 1.535(13) .
C125 C128 1.498(4) .
C125 C126 1.504(5) .
C125 C127 1.506(5) .
C132 C130 1.497(4) .
C132 C131 1.499(4) .
C132 C129 1.506(5) .
C132 C133 1.558(12) .
C133 C134 1.402(12) .
C134 C135 1.410(10) .
C135 C136 1.481(11) .
C136 C137 1.333(14) .
C136 C141 1.365(10) .
C137 C138 1.396(17) .
C138 C139 1.343(17) .
C139 C140 1.459(14) .
C140 C141 1.362(11) .
C140 C142 1.523(11) .
C142 C143 1.382(11) .
C143 C144 1.420(11) .
C144 C145 1.496(12) .
C145 C147 1.356(18) .
C145 C148 1.505(15) .
C145 C146 1.51(2) .
C149 C150 1.375(11) .
C150 C151 1.356(11) .
C151 C152 1.424(11) .
C152 C153 1.414(10) .
C154 C155 1.506(13) 2_665
C155 C154 1.506(13) 2_665
C156 C157 1.346(10) .
C157 C158 1.412(10) .
C158 C159 1.398(10) .
C159 C160 1.388(10) .
C161 C164 1.486(11) .
C162 C163 1.523(10) .
C165 C169 1.355(10) .
C165 C166 1.411(10) .
C166 C167 1.379(11) .
C168 C169 1.357(10) .
C170 C171 1.377(13) .
C171 C172 1.402(12) .
C172 C173 1.379(11) .
C173 C174 1.399(14) .
C175 C176 1.458(12) 2_766
C176 C175 1.458(12) 2_766
