#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:56:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179400 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/97/4329774.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_4329774
loop_
_publ_author_name
'Angelos B. Canaj'
'Demetrios I. Tzimopoulos'
'Aggelos Philippidis'
'George E. Kostakis'
'Constantinos J. Milios'
_publ_section_title
;
 A Strongly Blue-Emitting Heptametallic [DyIII7] Centered-Octahedral
 Single-Molecule Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7451
_journal_page_last               7453
_journal_paper_doi               10.1021/ic301038q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C143 H126 Dy7 N10 O35'
_chemical_formula_weight         3682.04
_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                94.751(5)
_cell_angle_beta                 92.468(5)
_cell_angle_gamma                110.717(5)
_cell_formula_units_Z            2
_cell_length_a                   18.5212(10)
_cell_length_b                   19.1208(12)
_cell_length_c                   21.8744(13)
_cell_measurement_reflns_used    74494
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      1.14
_cell_volume                     7199.0(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    3.663
_exptl_absorpt_correction_T_max  0.7108
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         27033
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                15028
_reflns_number_total             27033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301038q_si_002.cif
_cod_data_source_block           at287
_cod_original_cell_volume        7199.0(7)
_cod_database_code               4329774
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.07610(3) 0.12987(3) 0.26255(2) 0.06241(13) Uani 1 1 d . . .
Dy2 Dy 0.25378(3) 0.18120(3) 0.17616(2) 0.07460(15) Uani 1 1 d . A .
Dy3 Dy -0.04384(3) -0.08673(3) 0.24245(2) 0.07105(14) Uani 1 1 d . C .
Dy4 Dy 0.27215(3) 0.15983(3) 0.34905(2) 0.07337(15) Uani 1 1 d . A .
Dy5 Dy -0.04834(3) 0.22969(3) 0.18688(2) 0.07455(15) Uani 1 1 d . A .
Dy6 Dy -0.01063(3) 0.24238(3) 0.36145(2) 0.07563(15) Uani 1 1 d . E .
Dy7 Dy 0.26118(4) 0.46210(3) 0.29063(3) 0.1008(2) Uani 1 1 d . A .
N1 N 0.0263(5) 0.2275(5) 0.4682(4) 0.075(2) Uani 1 1 d . . .
N2 N 0.2519(6) 0.0384(5) 0.3916(5) 0.093(3) Uani 1 1 d . A .
N3 N 0.0316(6) -0.1214(5) 0.1600(4) 0.086(3) Uani 1 1 d . . .
N4 N -0.1478(5) 0.1262(6) 0.1187(4) 0.078(2) Uani 1 1 d . A .
N5 N -0.0206(7) 0.3702(6) 0.3730(5) 0.099(3) Uani 1 1 d . E .
N6 N 0.2091(5) 0.1856(4) 0.0688(4) 0.071(2) Uani 1 1 d . A .
N7 N 0.3880(6) 0.2744(7) 0.1877(5) 0.101(3) Uani 1 1 d . A .
N8 N 0.3719(6) 0.4846(6) 0.3680(6) 0.111(4) Uani 1 1 d . A .
N10 N 0.2017(9) 0.5178(9) 0.2148(9) 0.186(7) Uani 1 1 d . A .
H10A H 0.1935 0.5580 0.2352 0.224 Uiso 1 1 calc R . .
H10B H 0.2377 0.5369 0.1869 0.224 Uiso 1 1 calc R . .
N9 N -0.1433(6) -0.0862(6) 0.3148(5) 0.099(3) Uani 1 1 d . C .
O1 O 0.0443(4) 0.2350(4) 0.2642(3) 0.0713(18) Uani 1 1 d D . .
H1 H 0.089(4) 0.273(5) 0.278(5) 0.107 Uiso 1 1 d D . .
O2 O 0.2059(4) 0.2008(4) 0.2747(3) 0.0670(16) Uani 1 1 d D . .
H2 H 0.217(6) 0.246(3) 0.289(5) 0.101 Uiso 1 1 d D . .
O3 O 0.0827(4) 0.1824(4) 0.3691(3) 0.0676(16) Uani 1 1 d . . .
O4 O 0.1912(4) 0.1842(4) 0.4196(3) 0.0758(18) Uani 1 1 d . . .
O5 O -0.1145(5) 0.2159(5) 0.4125(4) 0.102(3) Uani 1 1 d . . .
O6 O 0.1495(4) 0.0649(4) 0.3175(3) 0.0678(17) Uani 1 1 d . . .
O7 O 0.0770(4) -0.0569(4) 0.2973(3) 0.0765(18) Uani 1 1 d . . .
O8 O 0.3841(4) 0.1694(5) 0.3935(4) 0.110(3) Uani 1 1 d . . .
O9 O 0.0492(4) 0.0150(4) 0.1978(3) 0.0714(17) Uani 1 1 d . . .
O10 O 0.1746(4) 0.0587(4) 0.1903(3) 0.0766(19) Uani 1 1 d . . .
O11 O -0.1267(5) -0.1738(4) 0.1740(4) 0.096(2) Uani 1 1 d . . .
O12 O -0.0718(4) 0.1143(4) 0.3262(3) 0.0768(18) Uani 1 1 d . . .
O13 O -0.0171(4) 0.0310(4) 0.3079(3) 0.0702(17) Uani 1 1 d . . .
O14 O -0.0619(5) -0.1862(6) 0.2979(5) 0.133(4) Uani 1 1 d . . .
O15 O -0.0468(4) 0.1078(4) 0.1996(3) 0.0683(17) Uani 1 1 d . . .
O16 O -0.1086(4) -0.0159(4) 0.1963(3) 0.0746(18) Uani 1 1 d . . .
O17 O -0.1228(5) 0.2794(5) 0.1381(4) 0.103(3) Uani 1 1 d . A .
O18 O 0.1085(5) 0.3402(5) 0.3768(4) 0.091(2) Uani 1 1 d . . .
O19 O 0.1817(6) 0.4616(5) 0.3676(5) 0.124(3) Uani 1 1 d . . .
O20 O -0.0945(4) 0.2479(4) 0.2805(3) 0.085(2) Uani 1 1 d . . .
O21 O 0.1211(4) 0.1721(4) 0.1628(3) 0.0694(17) Uani 1 1 d . . .
O22 O 0.0399(4) 0.2196(4) 0.1198(3) 0.0775(19) Uani 1 1 d . . .
O23 O 0.3034(4) 0.1161(4) 0.1139(4) 0.088(2) Uani 1 1 d . A .
O24 O 0.2616(5) 0.3067(4) 0.1817(4) 0.092(2) Uani 1 1 d . . .
O25 O 0.3227(6) 0.4271(5) 0.2131(5) 0.120(3) Uani 1 1 d . . .
O26 O 0.3249(4) 0.1514(4) 0.2564(3) 0.086(2) Uani 1 1 d . . .
O27 O 0.3293(4) 0.2891(5) 0.3745(4) 0.089(2) Uani 1 1 d . . .
O28 O 0.2722(5) 0.3525(4) 0.3219(4) 0.096(2) Uani 1 1 d . . .
O29 O 0.3255(9) 0.5810(6) 0.2975(9) 0.256(11) Uani 1 1 d D . .
O30 O 0.1417(5) 0.3795(4) 0.2443(4) 0.095(2) Uani 1 1 d . . .
O31 O 0.0306(6) 0.3529(5) 0.1891(5) 0.112(3) Uani 1 1 d . . .
C1 C 0.1274(6) 0.1930(6) 0.4179(5) 0.071(3) Uani 1 1 d . . .
C2 C 0.0999(6) 0.2134(6) 0.4797(5) 0.073(3) Uani 1 1 d . . .
C3 C 0.1610(7) 0.2812(7) 0.5135(5) 0.094(3) Uani 1 1 d . . .
H3A H 0.1697 0.3243 0.4898 0.140 Uiso 1 1 calc R . .
H3B H 0.2093 0.2715 0.5191 0.140 Uiso 1 1 calc R . .
H3C H 0.1440 0.2921 0.5538 0.140 Uiso 1 1 calc R . .
C4 C 0.0846(7) 0.1435(7) 0.5164(5) 0.092(3) Uani 1 1 d . . .
H4A H 0.0448 0.0997 0.4934 0.138 Uiso 1 1 calc R . .
H4B H 0.0670 0.1537 0.5566 0.138 Uiso 1 1 calc R . .
H4C H 0.1326 0.1333 0.5222 0.138 Uiso 1 1 calc R . .
C5 C -0.0108(6) 0.2355(6) 0.5162(5) 0.082(3) Uani 1 1 d . . .
H5A H 0.0140 0.2321 0.5542 0.098 Uiso 1 1 calc R . .
C6 C -0.0832(4) 0.2486(4) 0.5221(3) 0.084(3) Uani 1 1 d G . .
C7 C -0.1319(5) 0.2337(4) 0.4687(3) 0.104(4) Uani 1 1 d G . .
C8 C -0.2055(5) 0.2370(5) 0.4713(3) 0.141(6) Uani 1 1 d G . .
H8A H -0.2387 0.2268 0.4348 0.169 Uiso 1 1 calc R . .
C9 C -0.2305(4) 0.2551(5) 0.5274(4) 0.165(8) Uani 1 1 d G . .
H9A H -0.2808 0.2573 0.5292 0.198 Uiso 1 1 calc R . .
C10 C -0.1818(4) 0.2700(3) 0.5809(3) 0.123(5) Uani 1 1 d G . .
C15 C -0.1082(3) 0.2668(3) 0.5782(3) 0.098(4) Uani 1 1 d G . .
C11 C -0.0596(4) 0.2817(5) 0.6317(3) 0.123(5) Uani 1 1 d G . .
H11A H -0.0092 0.2795 0.6298 0.148 Uiso 1 1 calc R . .
C12 C -0.0845(6) 0.2999(5) 0.6878(3) 0.138(6) Uani 1 1 d G . .
H12A H -0.0513 0.3100 0.7243 0.165 Uiso 1 1 calc R . .
C13 C -0.1581(6) 0.3031(5) 0.6904(3) 0.140(7) Uani 1 1 d G . .
H13A H -0.1752 0.3155 0.7288 0.168 Uiso 1 1 calc R . .
C14 C -0.2068(5) 0.2882(5) 0.6370(4) 0.142(6) Uani 1 1 d G . .
H14A H -0.2571 0.2904 0.6388 0.170 Uiso 1 1 calc R . .
C16 C 0.1328(6) -0.0048(7) 0.3254(4) 0.068(3) Uani 1 1 d . . .
C17 C 0.1799(6) -0.0268(6) 0.3734(5) 0.075(3) Uani 1 1 d . . .
C18 C 0.1279(8) -0.0470(8) 0.4273(5) 0.109(4) Uani 1 1 d . . .
H18G H 0.1179 -0.0025 0.4441 0.164 Uiso 1 1 calc R . .
H18H H 0.1541 -0.0642 0.4595 0.164 Uiso 1 1 calc R . .
H18I H 0.0788 -0.0871 0.4125 0.164 Uiso 1 1 calc R . .
C19 C 0.1976(7) -0.0957(6) 0.3460(5) 0.090(3) Uani 1 1 d . . .
H19A H 0.2309 -0.0815 0.3120 0.135 Uiso 1 1 calc R . .
H19B H 0.1490 -0.1363 0.3306 0.135 Uiso 1 1 calc R . .
H19C H 0.2240 -0.1130 0.3779 0.135 Uiso 1 1 calc R . .
C20 C 0.2970(8) 0.0243(8) 0.4342(8) 0.136(6) Uani 1 1 d D . .
C21A C 0.3603(8) 0.0718(9) 0.4772(7) 0.107(6) Uiso 0.50 1 d PGD A 1
C22A C 0.4028(11) 0.1359(10) 0.4506(7) 0.112(6) Uiso 0.50 1 d PG A 1
C23A C 0.4797(10) 0.1754(9) 0.4715(8) 0.141(8) Uiso 0.50 1 d PG A 1
H23A H 0.5088 0.2192 0.4533 0.170 Uiso 0.50 1 calc PR A 1
C24A C 0.5141(8) 0.1509(9) 0.5188(8) 0.155(9) Uiso 0.50 1 d PG A 1
H24A H 0.5666 0.1779 0.5331 0.186 Uiso 0.50 1 calc PR A 1
C25A C 0.4715(7) 0.0869(8) 0.5454(6) 0.137(8) Uiso 0.50 1 d PG A 1
C30A C 0.3946(7) 0.0473(7) 0.5245(6) 0.116(6) Uiso 0.50 1 d PG A 1
C26A C 0.3521(9) -0.0167(8) 0.5511(8) 0.128(7) Uiso 0.50 1 d PG A 1
H26A H 0.2995 -0.0438 0.5368 0.153 Uiso 0.50 1 calc PR A 1
C27A C 0.3864(13) -0.0413(10) 0.5984(9) 0.168(10) Uiso 0.50 1 d PG A 1
H27A H 0.3573 -0.0850 0.6166 0.201 Uiso 0.50 1 calc PR A 1
C28A C 0.4633(13) -0.0017(12) 0.6193(8) 0.169(10) Uiso 0.50 1 d PG A 1
H28A H 0.4868 -0.0185 0.6516 0.203 Uiso 0.50 1 calc PR A 1
C29A C 0.5058(10) 0.0623(11) 0.5927(8) 0.148(9) Uiso 0.50 1 d PG A 1
H29A H 0.5584 0.0894 0.6070 0.178 Uiso 0.50 1 calc PR A 1
C21B C 0.3802(7) 0.0719(9) 0.4533(7) 0.107(6) Uiso 0.50 1 d PGD A 2
C22B C 0.4182(10) 0.1347(10) 0.4235(7) 0.112(6) Uiso 0.50 1 d PG A 2
C23B C 0.4967(10) 0.1745(9) 0.4377(8) 0.141(8) Uiso 0.50 1 d PG A 2
H23B H 0.5227 0.2174 0.4174 0.170 Uiso 0.50 1 calc PR A 2
C24B C 0.5374(8) 0.1515(9) 0.4819(9) 0.155(9) Uiso 0.50 1 d PG A 2
H24B H 0.5911 0.1787 0.4916 0.186 Uiso 0.50 1 calc PR A 2
C25B C 0.4994(7) 0.0887(8) 0.5117(6) 0.137(8) Uiso 0.50 1 d PG A 2
C30B C 0.4209(7) 0.0489(7) 0.4974(6) 0.116(6) Uiso 0.50 1 d PG A 2
C26B C 0.3829(9) -0.0139(8) 0.5272(8) 0.128(7) Uiso 0.50 1 d PG A 2
H26B H 0.3292 -0.0411 0.5174 0.153 Uiso 0.50 1 calc PR A 2
C27B C 0.4236(13) -0.0368(10) 0.5713(9) 0.168(10) Uiso 0.50 1 d PG A 2
H27B H 0.3976 -0.0798 0.5917 0.201 Uiso 0.50 1 calc PR A 2
C28B C 0.5021(13) 0.0029(12) 0.5856(8) 0.169(10) Uiso 0.50 1 d PG A 2
H28B H 0.5299 -0.0128 0.6157 0.203 Uiso 0.50 1 calc PR A 2
C29B C 0.5401(9) 0.0657(11) 0.5558(8) 0.148(9) Uiso 0.50 1 d PG A 2
H29B H 0.5937 0.0929 0.5656 0.178 Uiso 0.50 1 calc PR A 2
C31 C 0.1116(7) 0.0069(6) 0.1819(4) 0.071(3) Uani 1 1 d . . .
C32 C 0.1072(6) -0.0671(6) 0.1476(5) 0.075(3) Uani 1 1 d . . .
C33 C 0.1744(7) -0.0897(8) 0.1707(6) 0.107(4) Uani 1 1 d . . .
H33A H 0.1703 -0.0977 0.2142 0.161 Uiso 1 1 calc R . .
H33B H 0.2236 -0.0495 0.1657 0.161 Uiso 1 1 calc R . .
H33C H 0.1721 -0.1362 0.1468 0.161 Uiso 1 1 calc R . .
C34 C 0.1115(7) -0.0545(7) 0.0809(5) 0.094(3) Uani 1 1 d . . .
H34A H 0.0684 -0.0395 0.0673 0.142 Uiso 1 1 calc R . .
H34B H 0.1081 -0.1010 0.0565 0.142 Uiso 1 1 calc R . .
H34C H 0.1607 -0.0146 0.0752 0.142 Uiso 1 1 calc R . .
C35 C 0.0100(7) -0.1864(7) 0.1287(6) 0.091(3) Uani 1 1 d . . .
H35A H 0.0465 -0.1927 0.1017 0.109 Uiso 1 1 calc R . .
C36 C -0.2029(4) -0.3706(4) 0.1187(4) 0.121(5) Uani 1 1 d G . .
H36A H -0.2514 -0.4110 0.1157 0.146 Uiso 1 1 calc R . .
C37 C -0.1965(4) -0.2999(5) 0.1455(3) 0.107(4) Uani 1 1 d G . .
H37A H -0.2406 -0.2921 0.1608 0.129 Uiso 1 1 calc R . .
C38 C -0.1257(5) -0.2408(4) 0.1499(3) 0.099(4) Uani 1 1 d G . .
C39 C -0.0612(4) -0.2523(3) 0.1275(3) 0.096(4) Uani 1 1 d G . .
C40 C -0.0676(4) -0.3229(3) 0.1007(3) 0.106(4) Uani 1 1 d G . .
C45 C -0.1385(4) -0.3821(3) 0.0963(3) 0.115(5) Uani 1 1 d G . .
C41 C -0.1449(6) -0.4527(3) 0.0695(4) 0.146(6) Uani 1 1 d G . .
H41A H -0.1933 -0.4931 0.0665 0.175 Uiso 1 1 calc R . .
C42 C -0.0804(7) -0.4642(4) 0.0471(4) 0.164(7) Uani 1 1 d G . .
H42A H -0.0848 -0.5125 0.0287 0.197 Uiso 1 1 calc R . .
C43 C -0.0096(6) -0.4050(6) 0.0515(4) 0.173(8) Uani 1 1 d G . .
H43A H 0.0345 -0.4129 0.0361 0.208 Uiso 1 1 calc R . .
C44 C -0.0032(4) -0.3344(5) 0.0783(4) 0.138(6) Uani 1 1 d G . .
H44A H 0.0453 -0.2940 0.0813 0.165 Uiso 1 1 calc R . .
C46 C -0.0730(6) 0.0491(6) 0.3225(4) 0.070(3) Uani 1 1 d . . .
C47 C -0.1478(6) -0.0137(6) 0.3411(5) 0.077(3) Uani 1 1 d . . .
C48 C -0.1387(7) -0.0066(8) 0.4104(5) 0.103(4) Uani 1 1 d . . .
H48A H -0.1833 -0.0446 0.4257 0.155 Uiso 1 1 calc R . .
H48B H -0.1360 0.0437 0.4267 0.155 Uiso 1 1 calc R . .
H48C H -0.0911 -0.0142 0.4237 0.155 Uiso 1 1 calc R . .
C49 C -0.2188(6) -0.0007(9) 0.3189(6) 0.109(4) Uani 1 1 d . . .
H49A H -0.2647 -0.0405 0.3304 0.164 Uiso 1 1 calc R . .
H49B H -0.2208 -0.0010 0.2740 0.164 Uiso 1 1 calc R . .
H49C H -0.2175 0.0482 0.3376 0.164 Uiso 1 1 calc R . .
C50 C -0.1949(9) -0.1477(10) 0.3289(8) 0.137(6) Uani 1 1 d . . .
H50 H -0.2301 -0.1432 0.3580 0.165 Uiso 1 1 calc R B 1
C51A C -0.2010(16) -0.3702(16) 0.3001(13) 0.168(7) Uiso 0.50 1 d PG C 1
H51A H -0.2002 -0.4196 0.2992 0.202 Uiso 0.50 1 calc PR C 1
C52A C -0.1319(13) -0.309(2) 0.3044(14) 0.150(7) Uiso 0.50 1 d PG C 1
H52A H -0.0839 -0.3163 0.3065 0.180 Uiso 0.50 1 calc PR C 1
C53A C -0.1331(11) -0.2364(17) 0.3057(13) 0.122(5) Uiso 0.50 1 d PG C 1
C54A C -0.2034(13) -0.2254(12) 0.3027(11) 0.116(6) Uiso 0.50 1 d PG C 1
C55A C -0.2725(11) -0.2867(11) 0.2983(8) 0.147(8) Uiso 0.50 1 d PG C 1
C60A C -0.2713(13) -0.3591(11) 0.2971(9) 0.145(8) Uiso 0.50 1 d PG C 1
C56A C -0.3404(16) -0.4205(11) 0.2928(12) 0.239(16) Uiso 0.50 1 d PG C 1
H56A H -0.3396 -0.4700 0.2919 0.287 Uiso 0.50 1 calc PR C 1
C57A C -0.4107(13) -0.4095(15) 0.2897(13) 0.215(15) Uiso 0.50 1 d PG C 1
H57A H -0.4579 -0.4514 0.2868 0.259 Uiso 0.50 1 calc PR C 1
C58A C -0.4118(11) -0.3371(18) 0.2910(13) 0.241(17) Uiso 0.50 1 d PG C 1
H58A H -0.4599 -0.3295 0.2889 0.289 Uiso 0.50 1 calc PR C 1
C59A C -0.3427(12) -0.2757(14) 0.2953(11) 0.158(9) Uiso 0.50 1 d PG C 1
H59A H -0.3435 -0.2262 0.2962 0.190 Uiso 0.50 1 calc PR C 1
C51B C -0.1962(16) -0.3746(15) 0.3074(13) 0.168(7) Uiso 0.50 1 d PG . 2
H51B H -0.1987 -0.4252 0.3035 0.202 Uiso 0.50 1 calc PR . 2
C52B C -0.1294(14) -0.317(2) 0.2942(14) 0.150(7) Uiso 0.50 1 d PG . 2
H52B H -0.0863 -0.3291 0.2814 0.180 Uiso 0.50 1 calc PR . 2
C53B C -0.1258(11) -0.2433(18) 0.2999(13) 0.122(5) Uiso 0.50 1 d PG . 2
C54B C -0.1890(12) -0.2263(12) 0.3186(11) 0.116(6) Uiso 0.50 1 d PG . 2
C55B C -0.2558(11) -0.2834(11) 0.3317(8) 0.147(8) Uiso 0.50 1 d PG . 2
C60B C -0.2594(12) -0.3575(11) 0.3261(9) 0.145(8) Uiso 0.50 1 d PG . 2
C56B C -0.3262(15) -0.4147(11) 0.3393(12) 0.239(16) Uiso 0.50 1 d PG . 2
H56B H -0.3286 -0.4653 0.3354 0.287 Uiso 0.50 1 calc PR . 2
C57B C -0.3894(13) -0.3977(16) 0.3580(12) 0.215(15) Uiso 0.50 1 d PG . 2
H57B H -0.4350 -0.4367 0.3670 0.259 Uiso 0.50 1 calc PR . 2
C58B C -0.3858(12) -0.3235(18) 0.3636(12) 0.241(17) Uiso 0.50 1 d PG . 2
H58B H -0.4290 -0.3119 0.3764 0.289 Uiso 0.50 1 calc PR . 2
C59B C -0.3190(13) -0.2664(14) 0.3505(11) 0.158(9) Uiso 0.50 1 d PG . 2
H59B H -0.3165 -0.2157 0.3543 0.190 Uiso 0.50 1 calc PR . 2
C61 C -0.1020(6) 0.0448(8) 0.1778(5) 0.071(3) Uani 1 1 d . C .
C62 C -0.1584(6) 0.0470(7) 0.1279(5) 0.075(3) Uani 1 1 d . . .
C63 C -0.2400(6) 0.0039(8) 0.1450(6) 0.100(4) Uani 1 1 d . C .
H63A H -0.2521 0.0317 0.1803 0.150 Uiso 1 1 calc R . .
H63B H -0.2432 -0.0458 0.1558 0.150 Uiso 1 1 calc R . .
H63C H -0.2772 -0.0019 0.1100 0.150 Uiso 1 1 calc R . .
C64 C -0.1400(7) 0.0037(7) 0.0709(5) 0.092(3) Uani 1 1 d . C .
H64A H -0.0878 0.0317 0.0596 0.138 Uiso 1 1 calc R . .
H64B H -0.1777 -0.0016 0.0363 0.138 Uiso 1 1 calc R . .
H64C H -0.1430 -0.0462 0.0809 0.138 Uiso 1 1 calc R . .
C65 C -0.1920(7) 0.1323(7) 0.0725(6) 0.090(3) Uani 1 1 d . . .
H65A H -0.2214 0.0857 0.0496 0.108 Uiso 1 1 calc R C .
C66 C -0.2045(4) 0.1965(5) 0.0496(3) 0.096(4) Uani 1 1 d G C .
C67 C -0.1665(4) 0.2653(5) 0.0842(3) 0.116(5) Uani 1 1 d G . .
C68 C -0.1724(5) 0.3305(4) 0.0647(4) 0.135(6) Uani 1 1 d G C .
H68A H -0.1464 0.3776 0.0883 0.162 Uiso 1 1 calc R . .
C69 C -0.2164(6) 0.3270(4) 0.0106(5) 0.163(8) Uani 1 1 d G . .
H69A H -0.2204 0.3716 -0.0028 0.196 Uiso 1 1 calc R C .
C70 C -0.2544(4) 0.2582(4) -0.0240(3) 0.145(7) Uani 1 1 d G C .
C75 C -0.2485(3) 0.1930(4) -0.0045(3) 0.104(4) Uani 1 1 d G . .
C71 C -0.2865(5) 0.1242(4) -0.0391(4) 0.120(5) Uani 1 1 d G C .
H71A H -0.2825 0.0796 -0.0257 0.144 Uiso 1 1 calc R . .
C72 C -0.3305(5) 0.1206(6) -0.0932(4) 0.154(7) Uani 1 1 d G . .
H72A H -0.3564 0.0736 -0.1168 0.185 Uiso 1 1 calc R C .
C73 C -0.3364(6) 0.1859(7) -0.1127(4) 0.175(8) Uani 1 1 d G C .
H73A H -0.3664 0.1834 -0.1496 0.210 Uiso 1 1 calc R . .
C74 C -0.2984(6) 0.2547(6) -0.0781(4) 0.204(11) Uani 1 1 d G . .
H74A H -0.3024 0.2992 -0.0914 0.245 Uiso 1 1 calc R C .
C76 C 0.1178(9) 0.4104(9) 0.3778(6) 0.108(4) Uani 1 1 d . . .
C77 C 0.0486(10) 0.4316(7) 0.3976(6) 0.105(4) Uani 1 1 d . . .
C78 C 0.0535(9) 0.4361(8) 0.4701(6) 0.121(5) Uani 1 1 d . . .
H78A H 0.0467 0.3864 0.4829 0.181 Uiso 1 1 calc R . .
H78B H 0.0127 0.4527 0.4856 0.181 Uiso 1 1 calc R . .
H78C H 0.1042 0.4721 0.4868 0.181 Uiso 1 1 calc R . .
C79 C 0.0587(11) 0.5106(8) 0.3789(7) 0.146(6) Uani 1 1 d . . .
H79A H 0.0569 0.5092 0.3339 0.220 Uiso 1 1 calc R . .
H79B H 0.1086 0.5468 0.3968 0.220 Uiso 1 1 calc R . .
H79C H 0.0168 0.5257 0.3940 0.220 Uiso 1 1 calc R . .
C80 C -0.0827(7) 0.3814(7) 0.3570(6) 0.110(4) Uani 1 1 d D . .
H80 H -0.0797 0.4312 0.3693 0.132 Uiso 1 1 calc R D 1
C81A C -0.1487(6) 0.3406(8) 0.3279(7) 0.088(4) Uiso 0.50 1 d PGD E 1
C82A C -0.1545(7) 0.2760(9) 0.2907(7) 0.086(4) Uiso 0.50 1 d PG E 1
C83A C -0.2264(9) 0.2276(7) 0.2644(7) 0.087(4) Uiso 0.50 1 d PG E 1
H83A H -0.2304 0.1835 0.2390 0.104 Uiso 0.50 1 calc PR E 1
C84A C -0.2925(7) 0.2439(6) 0.2754(6) 0.091(5) Uiso 0.50 1 d PG E 1
H84A H -0.3416 0.2108 0.2575 0.109 Uiso 0.50 1 calc PR E 1
C85A C -0.2866(6) 0.3085(6) 0.3127(5) 0.090(5) Uiso 0.50 1 d PG E 1
C90A C -0.2148(6) 0.3568(6) 0.3389(5) 0.091(4) Uiso 0.50 1 d PG E 1
C86A C -0.2089(9) 0.4214(7) 0.3761(7) 0.125(7) Uiso 0.50 1 d PG E 1
H86A H -0.1598 0.4545 0.3941 0.150 Uiso 0.50 1 calc PR E 1
C87A C -0.2750(11) 0.4377(8) 0.3871(7) 0.136(8) Uiso 0.50 1 d PG E 1
H87A H -0.2710 0.4818 0.4126 0.163 Uiso 0.50 1 calc PR E 1
C88A C -0.3468(9) 0.3893(10) 0.3609(8) 0.125(7) Uiso 0.50 1 d PG E 1
H88A H -0.3920 0.4004 0.3684 0.150 Uiso 0.50 1 calc PR E 1
C89A C -0.3527(6) 0.3247(9) 0.3237(7) 0.124(7) Uiso 0.50 1 d PG E 1
H89A H -0.4018 0.2916 0.3057 0.149 Uiso 0.50 1 calc PR E 1
C81B C -0.1633(6) 0.3205(8) 0.3346(7) 0.088(4) Uiso 0.50 1 d PGD E 2
C82B C -0.1626(7) 0.2586(9) 0.2968(7) 0.086(4) Uiso 0.50 1 d PG E 2
C83B C -0.2319(8) 0.2043(7) 0.2716(6) 0.087(4) Uiso 0.50 1 d PG E 2
H83B H -0.2315 0.1620 0.2458 0.104 Uiso 0.50 1 calc PR E 2
C84B C -0.3019(7) 0.2117(6) 0.2842(6) 0.091(5) Uiso 0.50 1 d PG E 2
H84B H -0.3493 0.1746 0.2670 0.109 Uiso 0.50 1 calc PR E 2
C85B C -0.3026(6) 0.2736(6) 0.3220(5) 0.090(5) Uiso 0.50 1 d PG E 2
C90B C -0.2333(6) 0.3280(6) 0.3472(5) 0.091(4) Uiso 0.50 1 d PG E 2
C86B C -0.2340(9) 0.3899(7) 0.3850(7) 0.125(7) Uiso 0.50 1 d PG E 2
H86B H -0.1866 0.4270 0.4022 0.150 Uiso 0.50 1 calc PR E 2
C87B C -0.3040(11) 0.3974(8) 0.3976(7) 0.136(8) Uiso 0.50 1 d PG E 2
H87B H -0.3044 0.4396 0.4234 0.163 Uiso 0.50 1 calc PR E 2
C88B C -0.3733(9) 0.3430(10) 0.3724(7) 0.125(7) Uiso 0.50 1 d PG E 2
H88B H -0.4211 0.3481 0.3810 0.150 Uiso 0.50 1 calc PR E 2
C89B C -0.3726(6) 0.2811(9) 0.3346(7) 0.124(7) Uiso 0.50 1 d PG E 2
H89B H -0.4199 0.2439 0.3174 0.149 Uiso 0.50 1 calc PR E 2
C91 C 0.0980(7) 0.2015(6) 0.1189(5) 0.077(3) Uani 1 1 d . E .
C92 C 0.1373(6) 0.2054(6) 0.0590(5) 0.070(3) Uani 1 1 d . . .
C93 C 0.1607(7) 0.2851(7) 0.0421(5) 0.093(3) Uani 1 1 d . E .
H93A H 0.1982 0.3193 0.0740 0.139 Uiso 1 1 calc R . .
H93B H 0.1149 0.2992 0.0385 0.139 Uiso 1 1 calc R . .
H93C H 0.1843 0.2883 0.0026 0.139 Uiso 1 1 calc R . .
C94 C 0.0778(6) 0.1480(6) 0.0104(5) 0.082(3) Uani 1 1 d . E .
H94A H 0.0322 0.1623 0.0049 0.123 Uiso 1 1 calc R . .
H94B H 0.0622 0.0977 0.0243 0.123 Uiso 1 1 calc R . .
H94C H 0.1014 0.1478 -0.0288 0.123 Uiso 1 1 calc R . .
C95 C 0.2436(6) 0.1785(6) 0.0198(5) 0.077(3) Uani 1 1 d . . .
H95A H 0.2213 0.1887 -0.0167 0.093 Uiso 1 1 calc R E .
C96 C 0.4250(4) 0.0950(5) -0.0043(3) 0.124(5) Uani 1 1 d G . .
H96A H 0.4638 0.0737 -0.0097 0.149 Uiso 1 1 calc R . .
C97 C 0.3889(4) 0.0903(5) 0.0504(3) 0.110(4) Uani 1 1 d G E .
H97A H 0.4030 0.0658 0.0824 0.132 Uiso 1 1 calc R . .
C98 C 0.3321(4) 0.1215(4) 0.0582(3) 0.090(3) Uani 1 1 d G . .
C99 C 0.3115(3) 0.1573(4) 0.0114(3) 0.078(3) Uani 1 1 d G E .
C100 C 0.3476(3) 0.1620(3) -0.0433(3) 0.101(4) Uani 1 1 d G . .
C105 C 0.4044(3) 0.1308(4) -0.0511(3) 0.119(5) Uani 1 1 d G E .
C101 C 0.4406(4) 0.1355(5) -0.1058(3) 0.143(6) Uani 1 1 d G . .
H10C H 0.4794 0.1142 -0.1112 0.171 Uiso 1 1 calc R E .
C102 C 0.4200(5) 0.1713(6) -0.1527(3) 0.167(8) Uani 1 1 d G E .
H10D H 0.4447 0.1745 -0.1900 0.200 Uiso 1 1 calc R . .
C103 C 0.3632(6) 0.2025(6) -0.1448(3) 0.170(8) Uani 1 1 d G . .
H10E H 0.3491 0.2270 -0.1768 0.204 Uiso 1 1 calc R E .
C104 C 0.3270(5) 0.1978(5) -0.0901(3) 0.124(5) Uani 1 1 d G E .
H10F H 0.2882 0.2191 -0.0847 0.149 Uiso 1 1 calc R . .
C106 C 0.3243(9) 0.3628(8) 0.1933(5) 0.097(4) Uani 1 1 d . . .
C107 C 0.3991(8) 0.3539(9) 0.1798(8) 0.126(5) Uani 1 1 d . . .
C108 C 0.4650(10) 0.4128(10) 0.2231(11) 0.186(9) Uani 1 1 d . . .
H10G H 0.4542 0.4052 0.2660 0.278 Uiso 1 1 calc R . .
H10H H 0.4680 0.4635 0.2154 0.278 Uiso 1 1 calc R . .
H10I H 0.5143 0.4070 0.2152 0.278 Uiso 1 1 calc R . .
C109 C 0.4127(11) 0.3636(9) 0.1115(8) 0.170(8) Uani 1 1 d . . .
H10J H 0.4189 0.4151 0.1038 0.255 Uiso 1 1 calc R . .
H10K H 0.3683 0.3280 0.0857 0.255 Uiso 1 1 calc R . .
H10L H 0.4597 0.3539 0.1017 0.255 Uiso 1 1 calc R . .
C110 C 0.4454(8) 0.2556(7) 0.1965(6) 0.117(5) Uani 1 1 d D . .
H110 H 0.4947 0.2947 0.1984 0.141 Uiso 1 1 calc R F 1
C111 C 0.4573(10) 0.0543(8) 0.2294(9) 0.106(5) Uiso 0.50 1 d PG A 1
H11B H 0.4614 0.0079 0.2384 0.127 Uiso 0.50 1 calc PR A 1
C112 C 0.3974(10) 0.0748(10) 0.2510(10) 0.096(4) Uiso 0.50 1 d PG A 1
H11C H 0.3605 0.0425 0.2748 0.115 Uiso 0.50 1 calc PR A 1
C113 C 0.3914(10) 0.1425(10) 0.2379(10) 0.083(4) Uiso 0.50 1 d PG A 1
C114 C 0.4454(10) 0.1898(8) 0.2032(9) 0.088(4) Uiso 0.50 1 d PGD A 1
C115 C 0.5053(7) 0.1693(6) 0.1816(6) 0.096(4) Uiso 0.50 1 d PG A 1
C120 C 0.5113(7) 0.1015(6) 0.1947(6) 0.086(4) Uiso 0.50 1 d PG A 1
C116 C 0.5712(9) 0.0810(8) 0.1731(8) 0.113(6) Uiso 0.50 1 d PG A 1
H11D H 0.5753 0.0347 0.1821 0.136 Uiso 0.50 1 calc PR A 1
C117 C 0.6252(9) 0.1282(10) 0.1384(8) 0.110(6) Uiso 0.50 1 d PG A 1
H11E H 0.6662 0.1142 0.1236 0.132 Uiso 0.50 1 calc PR A 1
C118 C 0.6193(9) 0.1960(9) 0.1253(8) 0.108(6) Uiso 0.50 1 d PG A 1
H11F H 0.6562 0.2283 0.1016 0.130 Uiso 0.50 1 calc PR A 1
C119 C 0.5593(9) 0.2165(8) 0.1469(8) 0.098(5) Uiso 0.50 1 d PG A 1
H11G H 0.5553 0.2628 0.1380 0.117 Uiso 0.50 1 calc PR A 1
C161 C 0.4425(10) 0.0329(8) 0.2353(9) 0.106(5) Uiso 0.50 1 d PG A 2
H16A H 0.4414 -0.0152 0.2442 0.127 Uiso 0.50 1 calc PR A 2
C162 C 0.3884(10) 0.0611(10) 0.2586(10) 0.096(4) Uiso 0.50 1 d PG A 2
H16B H 0.3504 0.0323 0.2834 0.115 Uiso 0.50 1 calc PR A 2
C163 C 0.3901(10) 0.1316(10) 0.2456(10) 0.083(4) Uiso 0.50 1 d PG A 2
C164 C 0.4458(10) 0.1738(8) 0.2093(9) 0.088(4) Uiso 0.50 1 d PGD A 2
C165 C 0.4998(7) 0.1456(6) 0.1861(6) 0.096(4) Uiso 0.50 1 d PG A 2
C170 C 0.4982(7) 0.0752(6) 0.1991(6) 0.086(4) Uiso 0.50 1 d PG A 2
C166 C 0.5522(9) 0.0469(8) 0.1758(8) 0.113(6) Uiso 0.50 1 d PG A 2
H16C H 0.5511 -0.0012 0.1847 0.136 Uiso 0.50 1 calc PR A 2
C167 C 0.6079(9) 0.0892(9) 0.1396(8) 0.110(6) Uiso 0.50 1 d PG A 2
H16D H 0.6448 0.0699 0.1237 0.132 Uiso 0.50 1 calc PR A 2
C168 C 0.6095(9) 0.1596(9) 0.1266(8) 0.108(6) Uiso 0.50 1 d PG A 2
H16E H 0.6476 0.1885 0.1018 0.130 Uiso 0.50 1 calc PR A 2
C169 C 0.5555(9) 0.1878(7) 0.1498(8) 0.098(5) Uiso 0.50 1 d PG A 2
H16F H 0.5566 0.2360 0.1409 0.117 Uiso 0.50 1 calc PR A 2
C121 C 0.3212(7) 0.3499(7) 0.3626(6) 0.087(3) Uani 1 1 d . A .
C122 C 0.3725(7) 0.4222(7) 0.4022(6) 0.088(3) Uani 1 1 d . . .
C123 C 0.3337(8) 0.4217(7) 0.4616(6) 0.111(4) Uani 1 1 d . A .
H12D H 0.2825 0.4245 0.4532 0.167 Uiso 1 1 calc R . .
H12E H 0.3654 0.4651 0.4902 0.167 Uiso 1 1 calc R . .
H12F H 0.3282 0.3752 0.4800 0.167 Uiso 1 1 calc R . .
C124 C 0.4546(7) 0.4191(8) 0.4127(7) 0.122(5) Uani 1 1 d . A .
H12G H 0.4774 0.4187 0.3732 0.183 Uiso 1 1 calc R . .
H12H H 0.4510 0.3735 0.4317 0.183 Uiso 1 1 calc R . .
H12I H 0.4872 0.4634 0.4400 0.183 Uiso 1 1 calc R . .
C125 C 0.4232(13) 0.5536(10) 0.3897(12) 0.202(10) Uani 1 1 d DU . .
H125 H 0.4574 0.5528 0.4231 0.243 Uiso 1 1 calc R A .
C126 C 0.4365(8) 0.6297(5) 0.3716(7) 0.35(2) Uani 1 1 d GDU A .
C127 C 0.3839(7) 0.6388(7) 0.3286(7) 0.196(10) Uani 1 1 d GDU A .
C128 C 0.3978(7) 0.7084(8) 0.3071(6) 0.173(8) Uani 1 1 d GU . .
H128 H 0.3619 0.7146 0.2777 0.208 Uiso 1 1 calc R A .
C129 C 0.4644(8) 0.7690(7) 0.3285(7) 0.219(11) Uani 1 1 d GU A .
H129 H 0.4740 0.8166 0.3138 0.263 Uiso 1 1 calc R . .
C130 C 0.5170(7) 0.7599(5) 0.3715(6) 0.32(2) Uani 1 1 d GU . .
C135 C 0.5030(7) 0.6903(6) 0.3931(5) 0.176(8) Uani 1 1 d GU A .
C131 C 0.5556(9) 0.6813(9) 0.4361(7) 0.221(12) Uani 1 1 d G . .
H131 H 0.5461 0.6337 0.4509 0.265 Uiso 1 1 calc R A .
C132 C 0.6222(9) 0.7418(11) 0.4576(8) 0.37(3) Uani 1 1 d G A .
H132 H 0.6582 0.7356 0.4870 0.449 Uiso 1 1 calc R . .
C133 C 0.6362(9) 0.8114(10) 0.4360(9) 0.33(2) Uani 1 1 d G . .
H133 H 0.6817 0.8528 0.4507 0.393 Uiso 1 1 calc R A .
C134 C 0.5836(9) 0.8205(7) 0.3930(9) 0.57(6) Uani 1 1 d G A .
H134 H 0.5932 0.8681 0.3783 0.680 Uiso 1 1 calc R . .
C136 C 0.0962(10) 0.3937(8) 0.2055(6) 0.097(4) Uani 1 1 d . A .
C137 C 0.1302(11) 0.4719(8) 0.1801(8) 0.125(5) Uani 1 1 d . . .
C138 C 0.1424(19) 0.4577(10) 0.1164(10) 0.275(18) Uani 1 1 d . A .
H13F H 0.1648 0.5056 0.0989 0.412 Uiso 1 1 calc R . .
H13G H 0.0929 0.4277 0.0936 0.412 Uiso 1 1 calc R . .
H13H H 0.1780 0.4302 0.1133 0.412 Uiso 1 1 calc R . .
C139 C 0.0694(12) 0.5122(10) 0.1890(11) 0.195(10) Uani 1 1 d . A .
H13I H 0.0892 0.5618 0.1738 0.293 Uiso 1 1 calc R . .
H13J H 0.0612 0.5181 0.2328 0.293 Uiso 1 1 calc R . .
H13K H 0.0203 0.4817 0.1659 0.293 Uiso 1 1 calc R . .
O32 O 0.5994(16) 0.3647(16) 0.0208(13) 0.329(12) Uiso 1 1 d D . .
C140 C 0.5440(19) 0.2924(18) 0.0014(17) 0.279(15) Uiso 1 1 d D . .
C141 C 0.420(3) 0.613(3) 0.158(3) 0.46(3) Uiso 1 1 d D . .
O33 O 0.345(3) 0.588(2) 0.124(2) 0.47(2) Uiso 1 1 d D . .
O34 O -0.149(4) 0.415(4) 0.206(3) 0.70(5) Uiso 1 1 d D . .
C142 C -0.109(4) 0.495(4) 0.228(3) 0.48(4) Uiso 1 1 d D . .
O35 O 0.6951(18) 0.4055(17) 0.1773(15) 0.370(14) Uiso 1 1 d D . .
C143 C 0.6302(19) 0.4159(19) 0.1503(16) 0.264(13) Uiso 1 1 d D . .
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'
Dy Dy -0.1892 4.4098 '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 Dy1 O2 91.7(2) . .
O1 Dy1 O13 112.1(2) . .
O2 Dy1 O13 139.6(2) . .
O1 Dy1 O9 138.1(2) . .
O2 Dy1 O9 112.3(2) . .
O13 Dy1 O9 71.5(2) . .
O1 Dy1 O3 71.0(2) . .
O2 Dy1 O3 81.4(2) . .
O13 Dy1 O3 76.6(2) . .
O9 Dy1 O3 143.5(2) . .
O1 Dy1 O21 80.4(2) . .
O2 Dy1 O21 70.6(2) . .
O13 Dy1 O21 142.8(2) . .
O9 Dy1 O21 76.3(2) . .
O3 Dy1 O21 139.1(2) . .
O1 Dy1 O6 145.2(2) . .
O2 Dy1 O6 68.7(2) . .
O13 Dy1 O6 73.6(2) . .
O9 Dy1 O6 76.7(2) . .
O3 Dy1 O6 77.7(2) . .
O21 Dy1 O6 116.6(2) . .
O1 Dy1 O15 67.6(2) . .
O2 Dy1 O15 144.0(2) . .
O13 Dy1 O15 76.4(2) . .
O9 Dy1 O15 73.4(2) . .
O3 Dy1 O15 115.9(2) . .
O21 Dy1 O15 76.9(2) . .
O6 Dy1 O15 142.9(2) . .
O23 Dy2 O10 79.6(3) . .
O23 Dy2 O24 131.7(3) . .
O10 Dy2 O24 144.5(3) . .
O23 Dy2 O26 85.5(3) . .
O10 Dy2 O26 77.6(3) . .
O24 Dy2 O26 115.7(3) . .
O23 Dy2 O21 122.5(2) . .
O10 Dy2 O21 71.8(2) . .
O24 Dy2 O21 76.0(3) . .
O26 Dy2 O21 132.4(2) . .
O23 Dy2 O2 149.5(3) . .
O10 Dy2 O2 78.7(2) . .
O24 Dy2 O2 76.5(2) . .
O26 Dy2 O2 69.2(2) . .
O21 Dy2 O2 69.7(2) . .
O23 Dy2 N6 71.3(3) . .
O10 Dy2 N6 99.4(3) . .
O24 Dy2 N6 80.3(3) . .
O26 Dy2 N6 156.6(3) . .
O21 Dy2 N6 65.8(2) . .
O2 Dy2 N6 133.5(2) . .
O23 Dy2 N7 83.7(3) . .
O10 Dy2 N7 145.3(3) . .
O24 Dy2 N7 65.8(3) . .
O26 Dy2 N7 70.9(3) . .
O21 Dy2 N7 141.7(3) . .
O2 Dy2 N7 102.6(3) . .
N6 Dy2 N7 103.7(3) . .
O11 Dy3 O14 83.0(3) . .
O11 Dy3 O7 141.5(3) . .
O14 Dy3 O7 76.7(3) . .
O11 Dy3 O16 78.9(3) . .
O14 Dy3 O16 143.2(3) . .
O7 Dy3 O16 134.4(2) . .
O11 Dy3 O9 114.2(3) . .
O14 Dy3 O9 145.8(3) . .
O7 Dy3 O9 71.8(2) . .
O16 Dy3 O9 71.0(2) . .
O11 Dy3 O13 146.5(2) . .
O14 Dy3 O13 112.4(3) . .
O7 Dy3 O13 72.0(2) . .
O16 Dy3 O13 71.3(2) . .
O9 Dy3 O13 70.3(2) . .
O11 Dy3 N9 94.5(3) . .
O14 Dy3 N9 73.0(4) . .
O7 Dy3 N9 109.9(3) . .
O16 Dy3 N9 76.8(3) . .
O9 Dy3 N9 130.6(3) . .
O13 Dy3 N9 64.4(3) . .
O11 Dy3 N3 71.6(3) . .
O14 Dy3 N3 98.6(4) . .
O7 Dy3 N3 79.5(3) . .
O16 Dy3 N3 105.5(3) . .
O9 Dy3 N3 62.9(3) . .
O13 Dy3 N3 130.7(3) . .
N9 Dy3 N3 164.8(3) . .
O8 Dy4 O26 87.1(3) . .
O8 Dy4 O27 78.6(3) . .
O26 Dy4 O27 98.5(3) . .
O8 Dy4 O4 111.8(3) . .
O26 Dy4 O4 159.0(2) . .
O27 Dy4 O4 77.4(3) . .
O8 Dy4 O2 147.3(3) . .
O26 Dy4 O2 71.6(2) . .
O27 Dy4 O2 80.4(2) . .
O4 Dy4 O2 87.4(2) . .
O8 Dy4 O6 138.7(3) . .
O26 Dy4 O6 95.4(2) . .
O27 Dy4 O6 140.9(2) . .
O4 Dy4 O6 76.7(2) . .
O2 Dy4 O6 69.7(2) . .
O8 Dy4 N2 73.6(3) . .
O26 Dy4 N2 105.7(3) . .
O27 Dy4 N2 141.7(3) . .
O4 Dy4 N2 89.1(3) . .
O2 Dy4 N2 135.2(3) . .
O6 Dy4 N2 66.0(3) . .
O17 Dy5 O31 77.4(3) . .
O17 Dy5 O22 106.3(3) . .
O31 Dy5 O22 79.2(3) . .
O17 Dy5 O20 93.0(3) . .
O31 Dy5 O20 93.6(3) . .
O22 Dy5 O20 157.1(3) . .
O17 Dy5 O1 151.8(3) . .
O31 Dy5 O1 80.2(3) . .
O22 Dy5 O1 85.8(2) . .
O20 Dy5 O1 71.5(2) . .
O17 Dy5 O15 137.8(3) . .
O31 Dy5 O15 142.5(3) . .
O22 Dy5 O15 78.0(2) . .
O20 Dy5 O15 96.0(2) . .
O1 Dy5 O15 68.8(2) . .
O17 Dy5 N4 72.3(3) . .
O31 Dy5 N4 141.5(3) . .
O22 Dy5 N4 87.0(3) . .
O20 Dy5 N4 111.0(3) . .
O1 Dy5 N4 134.7(3) . .
O15 Dy5 N4 65.9(3) . .
O5 Dy6 O18 131.7(3) . .
O5 Dy6 O20 83.3(3) . .
O18 Dy6 O20 116.5(3) . .
O5 Dy6 O12 80.2(3) . .
O18 Dy6 O12 143.7(3) . .
O20 Dy6 O12 78.8(3) . .
O5 Dy6 O3 124.7(3) . .
O18 Dy6 O3 75.0(3) . .
O20 Dy6 O3 133.1(2) . .
O12 Dy6 O3 71.5(2) . .
O5 Dy6 O1 148.0(3) . .
O18 Dy6 O1 77.4(2) . .
O20 Dy6 O1 69.4(2) . .
O12 Dy6 O1 78.4(2) . .
O3 Dy6 O1 69.6(2) . .
O5 Dy6 N1 72.2(3) . .
O18 Dy6 N1 80.5(3) . .
O20 Dy6 N1 155.5(3) . .
O12 Dy6 N1 98.0(3) . .
O3 Dy6 N1 66.1(2) . .
O1 Dy6 N1 134.2(2) . .
O5 Dy6 N5 81.1(4) . .
O18 Dy6 N5 66.4(3) . .
O20 Dy6 N5 72.1(3) . .
O12 Dy6 N5 146.9(3) . .
O3 Dy6 N5 141.1(3) . .
O1 Dy6 N5 104.9(3) . .
N1 Dy6 N5 102.1(3) . .
O29 Dy7 O25 97.6(7) . .
O29 Dy7 O19 98.5(7) . .
O25 Dy7 O19 163.8(3) . .
O29 Dy7 O28 140.0(4) . .
O25 Dy7 O28 78.1(3) . .
O19 Dy7 O28 88.9(3) . .
O29 Dy7 O30 136.6(4) . .
O25 Dy7 O30 90.2(3) . .
O19 Dy7 O30 78.7(3) . .
O28 Dy7 O30 83.4(3) . .
O29 Dy7 N10 71.4(5) . .
O25 Dy7 N10 87.8(6) . .
O19 Dy7 N10 98.2(5) . .
O28 Dy7 N10 146.5(5) . .
O30 Dy7 N10 66.3(4) . .
O29 Dy7 N8 74.6(4) . .
O25 Dy7 N8 92.9(4) . .
O19 Dy7 N8 90.5(4) . .
O28 Dy7 N8 66.1(3) . .
O30 Dy7 N8 147.9(3) . .
N10 Dy7 N8 145.8(4) . .
C5 N1 C2 117.1(9) . .
C5 N1 Dy6 125.3(8) . .
C2 N1 Dy6 117.5(6) . .
C20 N2 C17 112.4(10) . .
C20 N2 Dy4 127.5(8) . .
C17 N2 Dy4 119.9(6) . .
C35 N3 C32 116.2(10) . .
C35 N3 Dy3 124.0(8) . .
C32 N3 Dy3 119.8(7) . .
C65 N4 C62 113.5(10) . .
C65 N4 Dy5 127.8(8) . .
C62 N4 Dy5 118.7(6) . .
C80 N5 C77 121.4(11) . .
C80 N5 Dy6 122.5(9) . .
C77 N5 Dy6 116.1(8) . .
C95 N6 C92 115.6(8) . .
C95 N6 Dy2 127.0(7) . .
C92 N6 Dy2 117.2(5) . .
C110 N7 C107 120.1(11) . .
C110 N7 Dy2 122.0(9) . .
C107 N7 Dy2 117.7(8) . .
C125 N8 C122 116.3(13) . .
C125 N8 Dy7 124.4(11) . .
C122 N8 Dy7 118.0(7) . .
C137 N10 Dy7 119.6(10) . .
C137 N10 H10A 107.4 . .
Dy7 N10 H10A 107.4 . .
C137 N10 H10B 107.4 . .
Dy7 N10 H10B 107.4 . .
H10A N10 H10B 107.0 . .
C50 N9 C47 117.6(11) . .
C50 N9 Dy3 122.3(10) . .
C47 N9 Dy3 120.1(6) . .
Dy1 O1 Dy5 114.3(3) . .
Dy1 O1 Dy6 104.8(3) . .
Dy5 O1 Dy6 107.6(2) . .
Dy1 O1 H1 104(7) . .
Dy5 O1 H1 129(7) . .
Dy6 O1 H1 92(8) . .
Dy1 O2 Dy4 112.4(3) . .
Dy1 O2 Dy2 104.7(3) . .
Dy4 O2 Dy2 108.0(2) . .
Dy1 O2 H2 115(8) . .
Dy4 O2 H2 100(8) . .
Dy2 O2 H2 116(8) . .
C1 O3 Dy6 121.5(6) . .
C1 O3 Dy1 136.8(6) . .
Dy6 O3 Dy1 100.6(2) . .
C1 O4 Dy4 137.1(6) . .
C7 O5 Dy6 137.0(7) . .
C16 O6 Dy4 123.5(6) . .
C16 O6 Dy1 131.3(6) . .
Dy4 O6 Dy1 105.0(3) . .
C16 O7 Dy3 144.4(7) . .
C22B O8 C22A 25.6(11) . .
C22B O8 Dy4 143.4(10) . .
C22A O8 Dy4 130.3(9) . .
C31 O9 Dy1 111.3(6) . .
C31 O9 Dy3 118.0(6) . .
Dy1 O9 Dy3 109.6(2) . .
C31 O10 Dy2 150.0(7) . .
C38 O11 Dy3 130.3(6) . .
C46 O12 Dy6 150.3(7) . .
C46 O13 Dy1 110.8(6) . .
C46 O13 Dy3 118.2(6) . .
Dy1 O13 Dy3 108.6(2) . .
C53B O14 C53A 11(2) . .
C53B O14 Dy3 126.9(14) . .
C53A O14 Dy3 122.7(13) . .
C61 O15 Dy5 124.4(6) . .
C61 O15 Dy1 130.3(6) . .
Dy5 O15 Dy1 105.3(3) . .
C61 O16 Dy3 145.7(7) . .
C67 O17 Dy5 137.8(7) . .
C76 O18 Dy6 124.4(9) . .
C76 O19 Dy7 129.1(8) . .
C82B O20 C82A 14.4(11) . .
C82B O20 Dy5 132.4(8) . .
C82A O20 Dy5 125.7(8) . .
C82B O20 Dy6 116.5(8) . .
C82A O20 Dy6 121.7(8) . .
Dy5 O20 Dy6 111.1(3) . .
C91 O21 Dy2 121.0(6) . .
C91 O21 Dy1 136.9(6) . .
Dy2 O21 Dy1 100.0(2) . .
C91 O22 Dy5 139.2(7) . .
C98 O23 Dy2 137.2(6) . .
C106 O24 Dy2 124.0(9) . .
C106 O25 Dy7 131.4(8) . .
C113 O26 C163 11.1(12) . .
C113 O26 Dy4 135.7(11) . .
C163 O26 Dy4 127.2(10) . .
C113 O26 Dy2 113.0(10) . .
C163 O26 Dy2 122.0(10) . .
Dy4 O26 Dy2 110.8(3) . .
C121 O27 Dy4 140.6(8) . .
C121 O28 Dy7 125.3(8) . .
C127 O29 Dy7 145.2(11) . .
C136 O30 Dy7 127.6(9) . .
C136 O31 Dy5 140.0(9) . .
O4 C1 O3 124.6(9) . .
O4 C1 C2 116.6(9) . .
O3 C1 C2 118.7(9) . .
C3 C2 N1 110.8(9) . .
C3 C2 C1 110.1(9) . .
N1 C2 C1 109.1(9) . .
C3 C2 C4 110.7(9) . .
N1 C2 C4 109.8(8) . .
C1 C2 C4 106.1(8) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 C6 131.8(11) . .
N1 C5 H5A 114.1 . .
C6 C5 H5A 114.1 . .
C7 C6 C15 120.0 . .
C7 C6 C5 116.2(6) . .
C15 C6 C5 123.4(6) . .
O5 C7 C8 114.5(6) . .
O5 C7 C6 125.5(6) . .
C8 C7 C6 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C9 C10 C15 120.0 . .
C9 C10 C14 120.0 . .
C15 C10 C14 120.0 . .
C11 C15 C10 120.0 . .
C11 C15 C6 120.0 . .
C10 C15 C6 120.0 . .
C12 C11 C15 120.0 . .
C12 C11 H11A 120.0 . .
C15 C11 H11A 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C13 C14 C10 120.0 . .
C13 C14 H14A 120.0 . .
C10 C14 H14A 120.0 . .
O7 C16 O6 123.8(9) . .
O7 C16 C17 116.4(10) . .
O6 C16 C17 119.8(10) . .
N2 C17 C16 108.2(9) . .
N2 C17 C18 111.9(10) . .
C16 C17 C18 105.1(9) . .
N2 C17 C19 111.3(9) . .
C16 C17 C19 109.1(9) . .
C18 C17 C19 110.9(10) . .
C17 C18 H18G 109.5 . .
C17 C18 H18H 109.5 . .
H18G C18 H18H 109.5 . .
C17 C18 H18I 109.5 . .
H18G C18 H18I 109.5 . .
H18H C18 H18I 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N2 C20 C21A 133.4(13) . .
N2 C20 C21B 125.7(13) . .
C21A C20 C21B 25.4(10) . .
C22A C21A C30A 120.0 . .
C22A C21A C20 109.6(11) . .
C30A C21A C20 125.4(11) . .
C21A C22A C23A 120.0 . .
C21A C22A O8 131.1(11) . .
C23A C22A O8 108.4(11) . .
C24A C23A C22A 120.0 . .
C24A C23A H23A 120.0 . .
C22A C23A H23A 120.0 . .
C23A C24A C25A 120.0 . .
C23A C24A H24A 120.0 . .
C25A C24A H24A 120.0 . .
C24A C25A C30A 120.0 . .
C24A C25A C29A 120.0 . .
C30A C25A C29A 120.0 . .
C26A C30A C25A 120.0 . .
C26A C30A C21A 120.0 . .
C25A C30A C21A 120.0 . .
C30A C26A C27A 120.0 . .
C30A C26A H26A 120.0 . .
C27A C26A H26A 120.0 . .
C28A C27A C26A 120.0 . .
C28A C27A H27A 120.0 . .
C26A C27A H27A 120.0 . .
C27A C28A C29A 120.0 . .
C27A C28A H28A 120.0 . .
C29A C28A H28A 120.0 . .
C28A C29A C25A 120.0 . .
C28A C29A H29A 120.0 . .
C25A C29A H29A 120.0 . .
C22B C21B C30B 120.0 . .
C22B C21B C20 120.4(10) . .
C30B C21B C20 119.3(10) . .
O8 C22B C21B 124.1(12) . .
O8 C22B C23B 114.0(12) . .
C21B C22B C23B 120.0 . .
C22B C23B C24B 120.0 . .
C22B C23B H23B 120.0 . .
C24B C23B H23B 120.0 . .
C25B C24B C23B 120.0 . .
C25B C24B H24B 120.0 . .
C23B C24B H24B 120.0 . .
C24B C25B C30B 120.0 . .
C24B C25B C29B 120.0 . .
C30B C25B C29B 120.0 . .
C26B C30B C25B 120.0 . .
C26B C30B C21B 120.0 . .
C25B C30B C21B 120.0 . .
C27B C26B C30B 120.0 . .
C27B C26B H26B 120.0 . .
C30B C26B H26B 120.0 . .
C26B C27B C28B 120.0 . .
C26B C27B H27B 120.0 . .
C28B C27B H27B 120.0 . .
C27B C28B C29B 120.0 . .
C27B C28B H28B 120.0 . .
C29B C28B H28B 120.0 . .
C28B C29B C25B 120.0 . .
C28B C29B H29B 120.0 . .
C25B C29B H29B 120.0 . .
O10 C31 O9 121.9(10) . .
O10 C31 C32 118.8(10) . .
O9 C31 C32 119.2(10) . .
N3 C32 C34 112.0(9) . .
N3 C32 C31 104.8(9) . .
C34 C32 C31 106.2(9) . .
N3 C32 C33 112.1(9) . .
C34 C32 C33 110.9(10) . .
C31 C32 C33 110.5(9) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N3 C35 C39 131.1(11) . .
N3 C35 H35A 114.4 . .
C39 C35 H35A 114.4 . .
C37 C36 C45 120.0 . .
C37 C36 H36A 120.0 . .
C45 C36 H36A 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
O11 C38 C39 124.7(6) . .
O11 C38 C37 115.2(6) . .
C39 C38 C37 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 C35 117.3(6) . .
C40 C39 C35 122.5(6) . .
C45 C40 C39 120.0 . .
C45 C40 C44 120.0 . .
C39 C40 C44 120.0 . .
C41 C45 C40 120.0 . .
C41 C45 C36 120.0 . .
C40 C45 C36 120.0 . .
C45 C41 C42 120.0 . .
C45 C41 H41A 120.0 . .
C42 C41 H41A 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 H42A 120.0 . .
C41 C42 H42A 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43A 120.0 . .
C44 C43 H43A 120.0 . .
C43 C44 C40 120.0 . .
C43 C44 H44A 120.0 . .
C40 C44 H44A 120.0 . .
O12 C46 O13 123.8(10) . .
O12 C46 C47 117.7(10) . .
O13 C46 C47 118.5(10) . .
N9 C47 C49 114.0(11) . .
N9 C47 C48 110.5(10) . .
C49 C47 C48 111.2(9) . .
N9 C47 C46 105.4(8) . .
C49 C47 C46 110.6(9) . .
C48 C47 C46 104.5(9) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N9 C50 C54A 124.9(16) . .
N9 C50 C54B 124.5(15) . .
C54A C50 C54B 16.3(15) . .
N9 C50 H50 117.6 . .
C54A C50 H50 117.6 . .
C54B C50 H50 115.1 . .
C52A C51A C60A 120.0 . .
C52A C51A H51A 120.0 . .
C60A C51A H51A 120.0 . .
C53A C52A C51A 120.0 . .
C53A C52A H52A 120.0 . .
C51A C52A H52A 120.0 . .
O14 C53A C52A 110.9(19) . .
O14 C53A C54A 127.8(19) . .
C52A C53A C54A 120.0 . .
C55A C54A C53A 120.0 . .
C55A C54A C50 123.8(14) . .
C53A C54A C50 111.8(14) . .
C60A C55A C54A 120.0 . .
C60A C55A C59A 120.0 . .
C54A C55A C59A 120.0 . .
C55A C60A C56A 120.0 . .
C55A C60A C51A 120.0 . .
C56A C60A C51A 120.0 . .
C60A C56A C57A 120.0 . .
C60A C56A H56A 120.0 . .
C57A C56A H56A 120.0 . .
C58A C57A C56A 120.0 . .
C58A C57A H57A 120.0 . .
C56A C57A H57A 120.0 . .
C57A C58A C59A 120.0 . .
C57A C58A H58A 120.0 . .
C59A C58A H58A 120.0 . .
C58A C59A C55A 120.0 . .
C58A C59A H59A 120.0 . .
C55A C59A H59A 120.0 . .
C52B C51B C60B 120.0 . .
C52B C51B H51B 120.0 . .
C60B C51B H51B 120.0 . .
C51B C52B C53B 120.0 . .
C51B C52B H52B 120.0 . .
C53B C52B H52B 120.0 . .
O14 C53B C52B 123.2(19) . .
O14 C53B C54B 115.9(19) . .
C52B C53B C54B 120.0 . .
C55B C54B C53B 120.0 . .
C55B C54B C50 112.7(13) . .
C53B C54B C50 127.3(13) . .
C54B C55B C60B 120.0 . .
C54B C55B C59B 120.0 . .
C60B C55B C59B 120.0 . .
C56B C60B C55B 120.0 . .
C56B C60B C51B 120.0 . .
C55B C60B C51B 120.0 . .
C60B C56B C57B 120.0 . .
C60B C56B H56B 120.0 . .
C57B C56B H56B 120.0 . .
C58B C57B C56B 120.0 . .
C58B C57B H57B 120.0 . .
C56B C57B H57B 120.0 . .
C57B C58B C59B 120.0 . .
C57B C58B C131 103(3) . 1_445
C59B C58B C131 125(2) . 1_445
C57B C58B H58B 120.0 . .
C59B C58B H58B 120.0 . .
C131 C58B H58B 37.9 1_445 .
C58B C59B C55B 120.0 . .
C58B C59B H59B 120.0 . .
C55B C59B H59B 120.0 . .
O16 C61 O15 122.6(10) . .
O16 C61 C62 118.8(11) . .
O15 C61 C62 118.6(11) . .
N4 C62 C61 110.3(10) . .
N4 C62 C63 111.5(9) . .
C61 C62 C63 108.6(9) . .
N4 C62 C64 113.0(8) . .
C61 C62 C64 103.6(8) . .
C63 C62 C64 109.4(10) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N4 C65 C66 132.4(11) . .
N4 C65 H65A 113.8 . .
C66 C65 H65A 113.8 . .
C67 C66 C75 120.0 . .
C67 C66 C65 115.7(7) . .
C75 C66 C65 124.3(7) . .
O17 C67 C68 111.7(6) . .
O17 C67 C66 128.3(6) . .
C68 C67 C66 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 H68A 120.0 . .
C69 C68 H68A 120.0 . .
C70 C69 C68 120.0 . .
C70 C69 H69A 120.0 . .
C68 C69 H69A 120.0 . .
C75 C70 C69 120.0 . .
C75 C70 C74 120.0 . .
C69 C70 C74 120.0 . .
C70 C75 C71 120.0 . .
C70 C75 C66 120.0 . .
C71 C75 C66 120.0 . .
C75 C71 C72 120.0 . .
C75 C71 H71A 120.0 . .
C72 C71 H71A 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 H72A 120.0 . .
C71 C72 H72A 120.0 . .
C72 C73 C74 120.0 . .
C72 C73 H73A 120.0 . .
C74 C73 H73A 120.0 . .
C73 C74 C70 120.0 . .
C73 C74 H74A 120.0 . .
C70 C74 H74A 120.0 . .
O19 C76 O18 123.6(14) . .
O19 C76 C77 120.4(14) . .
O18 C76 C77 115.8(12) . .
N5 C77 C76 106.7(11) . .
N5 C77 C79 117.1(13) . .
C76 C77 C79 109.3(13) . .
N5 C77 C78 109.1(12) . .
C76 C77 C78 105.8(11) . .
C79 C77 C78 108.2(11) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
N5 C80 C81A 135.1(13) . .
N5 C80 C81B 127.2(12) . .
C81A C80 C81B 13.5(11) . .
N5 C80 H80 112.4 . .
C81A C80 H80 112.4 . .
C81B C80 H80 118.8 . .
C80 C81A C82A 119.4(10) . .
C80 C81A C90A 120.3(10) . .
C82A C81A C90A 120.0 . .
C83A C82A C81A 120.0 . .
C83A C82A O20 113.1(10) . .
C81A C82A O20 126.5(10) . .
C84A C83A C82A 120.0 . .
C84A C83A H83A 120.0 . .
C82A C83A H83A 120.0 . .
C83A C84A C85A 120.0 . .
C83A C84A H84A 120.0 . .
C85A C84A H84A 120.0 . .
C90A C85A C84A 120.0 . .
C90A C85A C89A 120.0 . .
C84A C85A C89A 120.0 . .
C86A C90A C85A 120.0 . .
C86A C90A C81A 120.0 . .
C85A C90A C81A 120.0 . .
C87A C86A C90A 120.0 . .
C87A C86A H86A 120.0 . .
C90A C86A H86A 120.0 . .
C86A C87A C88A 120.0 . .
C86A C87A H87A 120.0 . .
C88A C87A H87A 120.0 . .
C89A C88A C87A 120.0 . .
C89A C88A H88A 120.0 . .
C87A C88A H88A 120.0 . .
C88A C89A C85A 120.0 . .
C88A C89A H89A 120.0 . .
C85A C89A H89A 120.0 . .
C82B C81B C90B 120.0 . .
C82B C81B C80 116.3(9) . .
C90B C81B C80 123.6(9) . .
C81B C82B C83B 120.0 . .
C81B C82B O20 123.6(10) . .
C83B C82B O20 116.4(10) . .
C84B C83B C82B 120.0 . .
C84B C83B H83B 120.0 . .
C82B C83B H83B 120.0 . .
C83B C84B C85B 120.0 . .
C83B C84B H84B 120.0 . .
C85B C84B H84B 120.0 . .
C90B C85B C84B 120.0 . .
C90B C85B C89B 120.0 . .
C84B C85B C89B 120.0 . .
C86B C90B C85B 120.0 . .
C86B C90B C81B 120.0 . .
C85B C90B C81B 120.0 . .
C90B C86B C87B 120.0 . .
C90B C86B H86B 120.0 . .
C87B C86B H86B 120.0 . .
C88B C87B C86B 120.0 . .
C88B C87B H87B 120.0 . .
C86B C87B H87B 120.0 . .
C87B C88B C89B 120.0 . .
C87B C88B H88B 120.0 . .
C89B C88B H88B 120.0 . .
C88B C89B C85B 120.0 . .
C88B C89B H89B 120.0 . .
C85B C89B H89B 120.0 . .
O22 C91 O21 123.8(9) . .
O22 C91 C92 117.3(10) . .
O21 C91 C92 118.4(10) . .
C93 C92 N6 109.3(8) . .
C93 C92 C91 108.1(9) . .
N6 C92 C91 109.0(9) . .
C93 C92 C94 112.3(9) . .
N6 C92 C94 111.2(8) . .
C91 C92 C94 106.8(8) . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C92 C94 H94A 109.5 . .
C92 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C92 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
N6 C95 C99 130.6(10) . .
N6 C95 H95A 114.7 . .
C99 C95 H95A 114.7 . .
C97 C96 C105 120.0 . .
C97 C96 H96A 120.0 . .
C105 C96 H96A 120.0 . .
C98 C97 C96 120.0 . .
C98 C97 H97A 120.0 . .
C96 C97 H97A 120.0 . .
O23 C98 C97 114.7(5) . .
O23 C98 C99 125.3(5) . .
C97 C98 C99 120.0 . .
C98 C99 C100 120.0 . .
C98 C99 C95 116.2(5) . .
C100 C99 C95 123.1(5) . .
C105 C100 C99 120.0 . .
C105 C100 C104 120.0 . .
C99 C100 C104 120.0 . .
C100 C105 C101 120.0 . .
C100 C105 C96 120.0 . .
C101 C105 C96 120.0 . .
C102 C101 C105 120.0 . .
C102 C101 H10C 120.0 . .
C105 C101 H10C 120.0 . .
C101 C102 C103 120.0 . .
C101 C102 H10D 120.0 . .
C103 C102 H10D 120.0 . .
C104 C103 C102 120.0 . .
C104 C103 H10E 120.0 . .
C102 C103 H10E 120.0 . .
C103 C104 C100 120.0 . .
C103 C104 H10F 120.0 . .
C100 C104 H10F 120.0 . .
O24 C106 O25 120.1(13) . .
O24 C106 C107 119.2(12) . .
O25 C106 C107 120.6(13) . .
N7 C107 C106 105.9(11) . .
N7 C107 C109 106.5(12) . .
C106 C107 C109 109.3(15) . .
N7 C107 C108 114.5(16) . .
C106 C107 C108 108.6(13) . .
C109 C107 C108 111.7(14) . .
C107 C108 H10G 109.5 . .
C107 C108 H10H 109.5 . .
H10G C108 H10H 109.5 . .
C107 C108 H10I 109.5 . .
H10G C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
C107 C109 H10J 109.5 . .
C107 C109 H10K 109.5 . .
H10J C109 H10K 109.5 . .
C107 C109 H10L 109.5 . .
H10J C109 H10L 109.5 . .
H10K C109 H10L 109.5 . .
N7 C110 C114 127.5(14) . .
N7 C110 C164 127.7(12) . .
C114 C110 C164 3.4(15) . .
N7 C110 H110 116.3 . .
C114 C110 H110 116.3 . .
C164 C110 H110 115.9 . .
C112 C111 C120 120.0 . .
C112 C111 H11B 120.0 . .
C120 C111 H11B 120.0 . .
C113 C112 C111 120.0 . .
C113 C112 H11C 120.0 . .
C111 C112 H11C 120.0 . .
O26 C113 C112 113.4(9) . .
O26 C113 C114 126.2(10) . .
C112 C113 C114 120.0 . .
C110 C114 C113 120.4(10) . .
C110 C114 C115 119.2(10) . .
C113 C114 C115 120.0 . .
C120 C115 C114 120.0 . .
C120 C115 C119 120.0 . .
C114 C115 C119 120.0 . .
C115 C120 C116 120.0 . .
C115 C120 C111 120.0 . .
C116 C120 C111 120.0 . .
C117 C116 C120 120.0 . .
C117 C116 H11D 120.0 . .
C120 C116 H11D 120.0 . .
C118 C117 C116 120.0 . .
C118 C117 H11E 120.0 . .
C116 C117 H11E 120.0 . .
C117 C118 C119 120.0 . .
C117 C118 H11F 120.0 . .
C119 C118 H11F 120.0 . .
C118 C119 C115 120.0 . .
C118 C119 H11G 120.0 . .
C115 C119 H11G 120.0 . .
C162 C161 C170 120.0 . .
C162 C161 H16A 120.0 . .
C170 C161 H16A 120.0 . .
C163 C162 C161 120.0 . .
C163 C162 H16B 120.0 . .
C161 C162 H16B 120.0 . .
C162 C163 C164 120.0 . .
C162 C163 O26 118.8(9) . .
C164 C163 O26 119.4(9) . .
C165 C164 C163 120.0 . .
C165 C164 C110 122.3(8) . .
C163 C164 C110 117.7(8) . .
C164 C165 C170 120.0 . .
C164 C165 C169 120.0 . .
C170 C165 C169 120.0 . .
C166 C170 C165 120.0 . .
C166 C170 C161 120.0 . .
C165 C170 C161 120.0 . .
C170 C166 C167 120.0 . .
C170 C166 H16C 120.0 . .
C167 C166 H16C 120.0 . .
C168 C167 C166 120.0 . .
C168 C167 H16D 120.0 . .
C166 C167 H16D 120.0 . .
C169 C168 C167 120.0 . .
C169 C168 H16E 120.0 . .
C167 C168 H16E 120.0 . .
C168 C169 C165 120.0 . .
C168 C169 H16F 120.0 . .
C165 C169 H16F 120.0 . .
O28 C121 O27 123.0(12) . .
O28 C121 C122 120.0(12) . .
O27 C121 C122 117.0(12) . .
N8 C122 C123 111.9(11) . .
N8 C122 C121 106.2(10) . .
C123 C122 C121 105.2(9) . .
N8 C122 C124 112.7(11) . .
C123 C122 C124 111.8(11) . .
C121 C122 C124 108.4(10) . .
C122 C123 H12D 109.5 . .
C122 C123 H12E 109.5 . .
H12D C123 H12E 109.5 . .
C122 C123 H12F 109.5 . .
H12D C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C122 C124 H12G 109.5 . .
C122 C124 H12H 109.5 . .
H12G C124 H12H 109.5 . .
C122 C124 H12I 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
N8 C125 C126 132.6(19) . .
N8 C125 H125 113.7 . .
C126 C125 H125 113.7 . .
C127 C126 C135 120.0 . .
C127 C126 C125 118.6(12) . .
C135 C126 C125 121.2(12) . .
O29 C127 C128 115.3(11) . .
O29 C127 C126 123.7(11) . .
C128 C127 C126 120.0 . .
C127 C128 C129 120.0 . .
C127 C128 H128 120.0 . .
C129 C128 H128 120.0 . .
C130 C129 C128 120.0 . .
C130 C129 H129 120.0 . .
C128 C129 H129 120.0 . .
C129 C130 C135 120.0 . .
C129 C130 C134 120.0 . .
C135 C130 C134 120.0 . .
C131 C135 C130 120.0 . .
C131 C135 C126 120.0 . .
C130 C135 C126 120.0 . .
C135 C131 C132 120.0 . .
C135 C131 C58B 83(6) . 1_665
C132 C131 C58B 84(3) . 1_665
C135 C131 H131 120.0 . .
C132 C131 H131 120.0 . .
C58B C131 H131 103.0 1_665 .
C133 C132 C131 120.0 . .
C133 C132 H132 120.0 . .
C131 C132 H132 120.0 . .
C132 C133 C134 120.0 . .
C132 C133 H133 120.0 . .
C134 C133 H133 120.0 . .
C133 C134 C130 120.0 . .
C133 C134 H134 120.0 . .
C130 C134 H134 120.0 . .
O31 C136 O30 125.5(13) . .
O31 C136 C137 119.3(14) . .
O30 C136 C137 115.2(14) . .
C138 C137 N10 111(2) . .
C138 C137 C136 106.9(13) . .
N10 C137 C136 110.4(13) . .
C138 C137 C139 112.8(18) . .
N10 C137 C139 108.2(15) . .
C136 C137 C139 107.3(14) . .
C137 C138 H13F 109.5 . .
C137 C138 H13G 109.5 . .
H13F C138 H13G 109.5 . .
C137 C138 H13H 109.5 . .
H13F C138 H13H 109.5 . .
H13G C138 H13H 109.5 . .
C137 C139 H13I 109.5 . .
C137 C139 H13J 109.5 . .
H13I C139 H13J 109.5 . .
C137 C139 H13K 109.5 . .
H13I C139 H13K 109.5 . .
H13J C139 H13K 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.284(6) .
Dy1 O2 2.295(7) .
Dy1 O13 2.384(6) .
Dy1 O9 2.394(7) .
Dy1 O3 2.442(7) .
Dy1 O21 2.466(6) .
Dy1 O6 2.478(6) .
Dy1 O15 2.491(7) .
Dy2 O23 2.211(7) .
Dy2 O10 2.337(7) .
Dy2 O24 2.346(8) .
Dy2 O26 2.374(7) .
Dy2 O21 2.405(6) .
Dy2 O2 2.417(6) .
Dy2 N6 2.475(8) .
Dy2 N7 2.482(11) .
Dy3 O11 2.225(8) .
Dy3 O14 2.274(9) .
Dy3 O7 2.351(7) .
Dy3 O16 2.359(7) .
Dy3 O9 2.408(7) .
Dy3 O13 2.444(7) .
Dy3 N9 2.482(10) .
Dy3 N3 2.514(9) .
Dy4 O8 2.192(8) .
Dy4 O26 2.305(7) .
Dy4 O27 2.326(8) .
Dy4 O4 2.329(7) .
Dy4 O2 2.342(7) .
Dy4 O6 2.381(7) .
Dy4 N2 2.483(10) .
Dy5 O17 2.216(8) .
Dy5 O31 2.287(9) .
Dy5 O22 2.290(7) .
Dy5 O20 2.300(7) .
Dy5 O1 2.326(7) .
Dy5 O15 2.381(7) .
Dy5 N4 2.496(9) .
Dy6 O5 2.191(8) .
Dy6 O18 2.321(8) .
Dy6 O20 2.338(7) .
Dy6 O12 2.351(8) .
Dy6 O3 2.396(6) .
Dy6 O1 2.412(7) .
Dy6 N1 2.473(8) .
Dy6 N5 2.509(10) .
Dy7 O29 2.151(10) .
Dy7 O25 2.267(10) .
Dy7 O19 2.283(10) .
Dy7 O28 2.330(8) .
Dy7 O30 2.343(9) .
Dy7 N10 2.464(14) .
Dy7 N8 2.492(12) .
N1 C5 1.305(12) .
N1 C2 1.496(13) .
N2 C20 1.331(14) .
N2 C17 1.479(14) .
N3 C35 1.288(14) .
N3 C32 1.471(13) .
N4 C65 1.310(13) .
N4 C62 1.489(14) .
N5 C80 1.281(14) .
N5 C77 1.443(17) .
N6 C95 1.292(12) .
N6 C92 1.517(12) .
N7 C110 1.249(14) .
N7 C107 1.486(18) .
N8 C125 1.36(2) .
N8 C122 1.464(16) .
N10 C137 1.443(19) .
N10 H10A 0.9200 .
N10 H10B 0.9200 .
N9 C50 1.297(17) .
N9 C47 1.489(14) .
O1 H1 0.91(4) .
O2 H2 0.85(4) .
O3 C1 1.278(12) .
O4 C1 1.251(11) .
O5 C7 1.330(9) .
O6 C16 1.286(12) .
O7 C16 1.247(12) .
O8 C22B 1.266(15) .
O8 C22A 1.532(15) .
O9 C31 1.277(11) .
O10 C31 1.229(12) .
O11 C38 1.351(9) .
O12 C46 1.234(12) .
O13 C46 1.249(12) .
O14 C53B 1.30(2) .
O14 C53A 1.36(2) .
O15 C61 1.309(13) .
O16 C61 1.229(12) .
O17 C67 1.353(10) .
O18 C76 1.290(16) .
O19 C76 1.283(15) .
O20 C82B 1.404(12) .
O20 C82A 1.414(12) .
O21 C91 1.282(12) .
O22 C91 1.243(12) .
O23 C98 1.346(9) .
O24 C106 1.269(15) .
O25 C106 1.280(15) .
O26 C113 1.375(13) .
O26 C163 1.412(13) .
O27 C121 1.270(14) .
O28 C121 1.262(14) .
O29 C127 1.349(12) .
O30 C136 1.282(15) .
O31 C136 1.208(16) .
C1 C2 1.532(14) .
C2 C3 1.496(15) .
C2 C4 1.563(14) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.459(12) .
C5 H5A 0.9500 .
C6 C7 1.3900 .
C6 C15 1.3900 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C8 H8A 0.9500 .
C9 C10 1.3900 .
C9 H9A 0.9500 .
C10 C15 1.3900 .
C10 C14 1.3900 .
C15 C11 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C16 C17 1.515(14) .
C17 C18 1.541(15) .
C17 C19 1.548(15) .
C18 H18G 0.9800 .
C18 H18H 0.9800 .
C18 H18I 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21A 1.447(15) .
C20 C21B 1.506(15) .
C21A C22A 1.3900 .
C21A C30A 1.3900 .
C22A C23A 1.3900 .
C23A C24A 1.3900 .
C23A H23A 0.9500 .
C24A C25A 1.3900 .
C24A H24A 0.9500 .
C25A C30A 1.3900 .
C25A C29A 1.3900 .
C30A C26A 1.3900 .
C26A C27A 1.3900 .
C26A H26A 0.9500 .
C27A C28A 1.3900 .
C27A H27A 0.9500 .
C28A C29A 1.3900 .
C28A H28A 0.9500 .
C29A H29A 0.9500 .
C21B C22B 1.3900 .
C21B C30B 1.3900 .
C22B C23B 1.3900 .
C23B C24B 1.3900 .
C23B H23B 0.9500 .
C24B C25B 1.3900 .
C24B H24B 0.9500 .
C25B C30B 1.3900 .
C25B C29B 1.3900 .
C30B C26B 1.3900 .
C26B C27B 1.3900 .
C26B H26B 0.9500 .
C27B C28B 1.3900 .
C27B H27B 0.9500 .
C28B C29B 1.3900 .
C28B H28B 0.9500 .
C29B H29B 0.9500 .
C31 C32 1.520(15) .
C32 C34 1.500(14) .
C32 C33 1.532(15) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C39 1.463(14) .
C35 H35A 0.9500 .
C36 C37 1.3900 .
C36 C45 1.3900 .
C36 H36A 0.9500 .
C37 C38 1.3900 .
C37 H37A 0.9500 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C40 C45 1.3900 .
C40 C44 1.3900 .
C45 C41 1.3900 .
C41 C42 1.3900 .
C41 H41A 0.9500 .
C42 C43 1.3900 .
C42 H42A 0.9500 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C46 C47 1.575(14) .
C47 C49 1.491(15) .
C47 C48 1.506(15) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C54A 1.50(3) .
C50 C54B 1.54(3) .
C50 H50 0.9500 .
C51A C52A 1.3900 .
C51A C60A 1.3900 .
C51A H51A 0.9500 .
C52A C53A 1.3900 .
C52A H52A 0.9500 .
C53A C54A 1.3900 .
C54A C55A 1.3900 .
C55A C60A 1.3900 .
C55A C59A 1.3900 .
C60A C56A 1.3900 .
C56A C57A 1.3900 .
C56A H56A 0.9500 .
C57A C58A 1.3900 .
C57A H57A 0.9500 .
C58A C59A 1.3900 .
C58A H58A 0.9500 .
C59A H59A 0.9500 .
C51B C52B 1.3900 .
C51B C60B 1.3900 .
C51B H51B 0.9500 .
C52B C53B 1.3900 .
C52B H52B 0.9500 .
C53B C54B 1.3900 .
C54B C55B 1.3900 .
C55B C60B 1.3900 .
C55B C59B 1.3900 .
C60B C56B 1.3900 .
C56B C57B 1.3900 .
C56B H56B 0.9500 .
C57B C58B 1.3900 .
C57B H57B 0.9500 .
C58B C59B 1.3900 .
C58B C131 1.97(18) 1_445
C58B H58B 0.9500 .
C59B H59B 0.9500 .
C61 C62 1.492(14) .
C62 C63 1.523(14) .
C62 C64 1.556(15) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.451(14) .
C65 H65A 0.9500 .
C66 C67 1.3900 .
C66 C75 1.3900 .
C67 C68 1.3900 .
C68 C69 1.3900 .
C68 H68A 0.9500 .
C69 C70 1.3900 .
C69 H69A 0.9500 .
C70 C75 1.3900 .
C70 C74 1.3900 .
C75 C71 1.3900 .
C71 C72 1.3900 .
C71 H71A 0.9500 .
C72 C73 1.3900 .
C72 H72A 0.9500 .
C73 C74 1.3900 .
C73 H73A 0.9500 .
C74 H74A 0.9500 .
C76 C77 1.543(19) .
C77 C79 1.547(17) .
C77 C78 1.577(18) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 C81A 1.298(14) .
C80 C81B 1.561(14) .
C80 H80 0.9500 .
C81A C82A 1.3900 .
C81A C90A 1.3900 .
C82A C83A 1.3900 .
C83A C84A 1.3900 .
C83A H83A 0.9500 .
C84A C85A 1.3900 .
C84A H84A 0.9500 .
C85A C90A 1.3900 .
C85A C89A 1.3900 .
C90A C86A 1.3900 .
C86A C87A 1.3900 .
C86A H86A 0.9500 .
C87A C88A 1.3900 .
C87A H87A 0.9500 .
C88A C89A 1.3900 .
C88A H88A 0.9500 .
C89A H89A 0.9500 .
C81B C82B 1.3900 .
C81B C90B 1.3900 .
C82B C83B 1.3900 .
C83B C84B 1.3900 .
C83B H83B 0.9500 .
C84B C85B 1.3900 .
C84B H84B 0.9500 .
C85B C90B 1.3900 .
C85B C89B 1.3900 .
C90B C86B 1.3900 .
C86B C87B 1.3900 .
C86B H86B 0.9500 .
C87B C88B 1.3900 .
C87B H87B 0.9500 .
C88B C89B 1.3900 .
C88B H88B 0.9500 .
C89B H89B 0.9500 .
C91 C92 1.521(14) .
C92 C93 1.512(14) .
C92 C94 1.549(14) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C99 1.464(11) .
C95 H95A 0.9500 .
C96 C97 1.3900 .
C96 C105 1.3900 .
C96 H96A 0.9500 .
C97 C98 1.3900 .
C97 H97A 0.9500 .
C98 C99 1.3900 .
C99 C100 1.3900 .
C100 C105 1.3900 .
C100 C104 1.3900 .
C105 C101 1.3900 .
C101 C102 1.3900 .
C101 H10C 0.9500 .
C102 C103 1.3900 .
C102 H10D 0.9500 .
C103 C104 1.3900 .
C103 H10E 0.9500 .
C104 H10F 0.9500 .
C106 C107 1.493(19) .
C107 C109 1.54(2) .
C107 C108 1.55(2) .
C108 H10G 0.9800 .
C108 H10H 0.9800 .
C108 H10I 0.9800 .
C109 H10J 0.9800 .
C109 H10K 0.9800 .
C109 H10L 0.9800 .
C110 C114 1.280(14) .
C110 C164 1.613(15) .
C110 H110 0.9500 .
C111 C112 1.3900 .
C111 C120 1.3900 .
C111 H11B 0.9500 .
C112 C113 1.3900 .
C112 H11C 0.9500 .
C113 C114 1.3900 .
C114 C115 1.3900 .
C115 C120 1.3900 .
C115 C119 1.3900 .
C120 C116 1.3900 .
C116 C117 1.3900 .
C116 H11D 0.9500 .
C117 C118 1.3900 .
C117 H11E 0.9500 .
C118 C119 1.3900 .
C118 H11F 0.9500 .
C119 H11G 0.9500 .
C161 C162 1.3900 .
C161 C170 1.3900 .
C161 H16A 0.9500 .
C162 C163 1.3900 .
C162 H16B 0.9500 .
C163 C164 1.3900 .
C164 C165 1.3900 .
C165 C170 1.3900 .
C165 C169 1.3900 .
C170 C166 1.3900 .
C166 C167 1.3900 .
C166 H16C 0.9500 .
C167 C168 1.3900 .
C167 H16D 0.9500 .
C168 C169 1.3900 .
C168 H16E 0.9500 .
C169 H16F 0.9500 .
C121 C122 1.537(16) .
C122 C123 1.511(17) .
C122 C124 1.551(17) .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C125 C126 1.479(15) .
C125 H125 0.9500 .
C126 C127 1.3900 .
C126 C135 1.3900 .
C127 C128 1.3900 .
C128 C129 1.3900 .
C128 H128 0.9500 .
C129 C130 1.3900 .
C129 H129 0.9500 .
C130 C135 1.3900 .
C130 C134 1.3900 .
C135 C131 1.3900 .
C131 C132 1.3900 .
C131 C58B 2.0(2) 1_665
C131 H131 0.9500 .
C132 C133 1.3900 .
C132 H132 0.9500 .
C133 C134 1.3900 .
C133 H133 0.9500 .
C134 H134 0.9500 .
C136 C137 1.564(19) .
C137 C138 1.44(2) .
C137 C139 1.58(2) .
C138 H13F 0.9800 .
C138 H13G 0.9800 .
C138 H13H 0.9800 .
C139 H13I 0.9800 .
C139 H13J 0.9800 .
C139 H13K 0.9800 .
O32 C140 1.417(18) .
C141 O33 1.45(2) .
O34 C142 1.47(2) .
O35 C143 1.400(18) .
