#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100170.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_8100170
loop_
_publ_author_name
'Li, Xia'
'Zou, Ying-Quan'
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline)bis(3-methylbenzoato)-
tetrakis[μ-(3-methylbenzoato-O,O')]didysprosium(III) hydrate 
(1:1.38), [Dy(C₈H₇O₂)₃(C₁₂H₈N₂)]₂ · 1.38H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              373
_journal_page_last               376
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C72 H60.76 Dy2 N4 O13.38'
_chemical_formula_weight         1521.00
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.925(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.978(5)
_cell_length_b                   18.526(6)
_cell_length_c                   22.547(7)
_cell_measurement_temperature    293(2)
_cell_volume                     6610(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.528
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               8100170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.250394(15) 0.390567(15) 0.598122(12) 0.03463(8) Uani 1 4 a d . . .
Dy2 Dy 0.434800(14) 0.318466(15) 0.742115(11) 0.03385(8) Uani 1 4 a d . . .
O1 O 0.1482(3) 0.4852(3) 0.5808(2) 0.0616(14) Uani 1 4 a d . . .
O2 O 0.0961(3) 0.3758(3) 0.5832(2) 0.0566(13) Uani 1 4 a d . . .
O3 O 0.3840(3) 0.3566(3) 0.58218(18) 0.0520(12) Uani 1 4 a d . . .
O4 O 0.4889(3) 0.3238(2) 0.65254(19) 0.0476(12) Uani 1 4 a d . . .
O5 O 0.2291(3) 0.3828(2) 0.69641(19) 0.0487(12) Uani 1 4 a d . . .
O6 O 0.3080(3) 0.3435(3) 0.77908(18) 0.0472(11) Uani 1 4 a d . . .
O7 O 0.2403(3) 0.2666(2) 0.61532(18) 0.0569(13) Uani 1 4 a d . . .
O8 O 0.3413(3) 0.2406(2) 0.68936(19) 0.0526(12) Uani 1 4 a d . . .
O9 O 0.3218(3) 0.4878(3) 0.64274(19) 0.0545(13) Uani 1 4 a d . . .
O10 O 0.4153(3) 0.4365(2) 0.71275(19) 0.0511(12) Uani 1 4 a d . . .
O11 O 0.5779(3) 0.3553(3) 0.78044(19) 0.0504(12) Uani 1 4 a d . . .
O12 O 0.4792(3) 0.3878(2) 0.8330(2) 0.0489(13) Uani 1 4 a d . . .
N1 N 0.2881(3) 0.4659(4) 0.5091(2) 0.0569(15) Uani 1 4 a d . . .
N2 N 0.2197(4) 0.3332(4) 0.4938(3) 0.0542(17) Uani 1 4 a d . . .
N3 N 0.4447(3) 0.2340(3) 0.8324(2) 0.0460(14) Uani 1 4 a d . . .
N4 N 0.5186(3) 0.1972(3) 0.7366(2) 0.0426(13) Uani 1 4 a d . . .
C1 C 0.3182(5) 0.5321(5) 0.5154(4) 0.075(2) Uani 1 4 a d . . .
H1 H 0.3165 0.5555 0.5517 0.090 Uiso 1 4 a calc R . .
C2 C 0.3524(6) 0.5688(7) 0.4702(6) 0.112(4) Uani 1 4 a d . . .
H2 H 0.3725 0.6157 0.4765 0.135 Uiso 1 4 a calc R . .
C3 C 0.3558(7) 0.5356(10) 0.4175(6) 0.139(7) Uani 1 4 a d . . .
H3 H 0.3783 0.5592 0.3869 0.167 Uiso 1 4 a calc R . .
C4 C 0.3257(6) 0.4665(8) 0.4094(4) 0.096(4) Uani 1 4 a d . . .
C5 C 0.3270(10) 0.4254(11) 0.3533(7) 0.156(9) Uani 1 4 a d . . .
H5 H 0.3509 0.4456 0.3218 0.187 Uiso 1 4 a calc R . .
C6 C 0.2948(10) 0.3615(11) 0.3481(6) 0.152(8) Uani 1 4 a d . . .
H6 H 0.2984 0.3365 0.3128 0.183 Uiso 1 4 a calc R . .
C7 C 0.2540(6) 0.3261(7) 0.3930(4) 0.097(4) Uani 1 4 a d . . .
C8 C 0.2152(9) 0.2588(9) 0.3869(5) 0.138(6) Uani 1 4 a d . . .
H8 H 0.2148 0.2328 0.3516 0.165 Uiso 1 4 a calc R . .
C9 C 0.1784(8) 0.2312(6) 0.4318(5) 0.118(4) Uani 1 4 a d . . .
H9 H 0.1506 0.1870 0.4274 0.142 Uiso 1 4 a calc R . .
C10 C 0.1827(6) 0.2700(4) 0.4855(4) 0.080(3) Uani 1 4 a d . . .
H10 H 0.1581 0.2501 0.5168 0.096 Uiso 1 4 a calc R . .
C11 C 0.2536(5) 0.3618(5) 0.4484(3) 0.064(2) Uani 1 4 a d . . .
C12 C 0.2900(4) 0.4321(5) 0.4559(3) 0.063(2) Uani 1 4 a d . . .
C13 C 0.0865(4) 0.4442(4) 0.5784(3) 0.0474(18) Uani 1 4 a d . . .
C14 C -0.0022(4) 0.4748(4) 0.5709(3) 0.0518(18) Uani 1 4 a d . . .
C15 C -0.0697(5) 0.4351(5) 0.5839(3) 0.071(2) Uani 1 4 a d . . .
H15 H -0.0623 0.3876 0.5967 0.085 Uiso 1 4 a calc R . .
C16 C -0.1483(5) 0.4663(6) 0.5777(4) 0.096(3) Uani 1 4 a d . . .
H16 H -0.1945 0.4396 0.5861 0.115 Uiso 1 4 a calc R . .
C17 C -0.1588(6) 0.5361(7) 0.5593(5) 0.103(4) Uani 1 4 a d . . .
H17 H -0.2120 0.5571 0.5573 0.124 Uiso 1 4 a calc R . .
C18 C -0.0937(6) 0.5758(6) 0.5440(4) 0.088(3) Uani 1 4 a d . . .
C19 C -0.0140(4) 0.5449(4) 0.5506(3) 0.063(2) Uani 1 4 a d . . .
H19 H 0.0318 0.5715 0.5414 0.076 Uiso 1 4 a calc R . .
C20 C -0.1085(7) 0.6522(6) 0.5222(6) 0.147(5) Uani 1 4 a d . . .
H20A H -0.0771 0.6610 0.4895 0.220 Uiso 1 4 a calc R . .
H20B H -0.0901 0.6851 0.5543 0.220 Uiso 1 4 a calc R . .
H20C H -0.1676 0.6593 0.5089 0.220 Uiso 1 4 a calc R . .
C21 C 0.4593(4) 0.3367(4) 0.5995(3) 0.0419(17) Uani 1 4 a d . . .
C22 C 0.5165(4) 0.3257(3) 0.5530(3) 0.0417(18) Uani 1 4 a d . . .
C23 C 0.4861(5) 0.3302(5) 0.4931(3) 0.068(2) Uani 1 4 a d . . .
H23 H 0.4302 0.3433 0.4807 0.081 Uiso 1 4 a calc R . .
C24 C 0.5393(6) 0.3152(5) 0.4519(4) 0.090(3) Uani 1 4 a d . . .
H24 H 0.5184 0.3161 0.4113 0.107 Uiso 1 4 a calc R . .
C25 C 0.6209(6) 0.2992(6) 0.4691(5) 0.091(3) Uani 1 4 a d . . .
H25 H 0.6559 0.2912 0.4400 0.109 Uiso 1 4 a calc R . .
C26 C 0.6544(5) 0.2941(5) 0.5286(4) 0.073(2) Uani 1 4 a d . . .
C27 C 0.6001(5) 0.3082(4) 0.5712(3) 0.057(2) Uani 1 4 a d . . .
H27 H 0.6205 0.3056 0.6118 0.069 Uiso 1 4 a calc R . .
C28 C 0.7441(6) 0.2730(7) 0.5483(5) 0.144(5) Uani 1 4 a d . . .
H28A H 0.7548 0.2268 0.5316 0.216 Uiso 1 4 a calc R . .
H28B H 0.7540 0.2701 0.5912 0.216 Uiso 1 4 a calc R . .
H28C H 0.7811 0.3084 0.5348 0.216 Uiso 1 4 a calc R . .
C29 C 0.2766(4) 0.2255(4) 0.6540(3) 0.0388(15) Uani 1 4 a d . . .
C30 C 0.2396(4) 0.1514(3) 0.6583(3) 0.0426(15) Uani 1 4 a d . . .
C31 C 0.2806(5) 0.1006(4) 0.6956(3) 0.065(2) Uani 1 4 a d . . .
H31 H 0.3318 0.1113 0.7188 0.077 Uiso 1 4 a calc R . .
C32 C 0.2437(6) 0.0316(5) 0.6980(4) 0.088(3) Uani 1 4 a d . . .
H32 H 0.2707 -0.0035 0.7232 0.105 Uiso 1 4 a calc R . .
C33 C 0.1701(7) 0.0164(5) 0.6643(5) 0.089(3) Uani 1 4 a d . . .
H33 H 0.1473 -0.0296 0.6668 0.106 Uiso 1 4 a calc R . .
C34 C 0.1273(5) 0.0652(5) 0.6267(4) 0.068(2) Uani 1 4 a d . . .
C35 C 0.1637(4) 0.1330(4) 0.6242(3) 0.0502(18) Uani 1 4 a d . . .
H35 H 0.1360 0.1674 0.5986 0.060 Uiso 1 4 a calc R . .
C36 C 0.0440(5) 0.0482(6) 0.5884(4) 0.108(4) Uani 1 4 a d . . .
H36A H 0.0388 -0.0030 0.5827 0.162 Uiso 1 4 a calc R . .
H36B H 0.0422 0.0715 0.5502 0.162 Uiso 1 4 a calc R . .
H36C H -0.0018 0.0655 0.6080 0.162 Uiso 1 4 a calc R . .
C37 C 0.2398(4) 0.3645(4) 0.7503(3) 0.0386(16) Uani 1 4 a d . . .
C38 C 0.1643(4) 0.3686(4) 0.7827(3) 0.0388(16) Uani 1 4 a d . . .
C39 C 0.1719(5) 0.3579(4) 0.8443(3) 0.059(2) Uani 1 4 a d . . .
H39 H 0.2249 0.3477 0.8651 0.071 Uiso 1 4 a calc R . .
C40 C 0.1041(5) 0.3617(4) 0.8752(3) 0.067(2) Uani 1 4 a d . . .
H40 H 0.1107 0.3557 0.9165 0.080 Uiso 1 4 a calc R . .
C41 C 0.0253(5) 0.3747(4) 0.8432(4) 0.072(3) Uani 1 4 a d . . .
H41 H -0.0217 0.3759 0.8632 0.087 Uiso 1 4 a calc R . .
C42 C 0.0150(4) 0.3860(4) 0.7825(4) 0.060(2) Uani 1 4 a d . . .
C43 C 0.0848(4) 0.3831(3) 0.7528(3) 0.0473(19) Uani 1 4 a d . . .
H43 H 0.0781 0.3910 0.7117 0.057 Uiso 1 4 a calc R . .
C44 C -0.0708(7) 0.4019(7) 0.7481(5) 0.145(5) Uani 1 4 a d . . .
H44A H -0.1125 0.3723 0.7631 0.217 Uiso 1 4 a calc R . .
H44B H -0.0701 0.3916 0.7065 0.217 Uiso 1 4 a calc R . .
H44C H -0.0842 0.4518 0.7529 0.217 Uiso 1 4 a calc R . .
C45 C 0.3815(4) 0.4899(4) 0.6863(3) 0.0420(16) Uani 1 4 a d . . .
C46 C 0.4134(4) 0.5627(3) 0.7066(3) 0.0436(16) Uani 1 4 a d . . .
C47 C 0.3655(5) 0.6249(4) 0.6901(3) 0.066(2) Uani 1 4 a d . . .
H47 H 0.3127 0.6211 0.6672 0.079 Uiso 1 4 a calc R . .
C48 C 0.3973(7) 0.6911(4) 0.7079(5) 0.095(3) Uani 1 4 a d . . .
H48 H 0.3657 0.7323 0.6968 0.114 Uiso 1 4 a calc R . .
C49 C 0.4742(7) 0.6977(5) 0.7417(4) 0.088(3) Uani 1 4 a d . . .
H49 H 0.4939 0.7435 0.7535 0.105 Uiso 1 4 a calc R . .
C50 C 0.5239(5) 0.6383(4) 0.7590(3) 0.0607(19) Uani 1 4 a d . . .
C51 C 0.4900(4) 0.5714(4) 0.7420(3) 0.0497(17) Uani 1 4 a d . . .
H51 H 0.5205 0.5303 0.7551 0.060 Uiso 1 4 a calc R . .
C52 C 0.6086(6) 0.6453(5) 0.7949(4) 0.095(3) Uani 1 4 a d . . .
H52A H 0.6504 0.6247 0.7732 0.142 Uiso 1 4 a calc R . .
H52B H 0.6091 0.6203 0.8323 0.142 Uiso 1 4 a calc R . .
H52C H 0.6210 0.6954 0.8025 0.142 Uiso 1 4 a calc R . .
C53 C 0.5538(4) 0.3916(3) 0.8229(3) 0.0427(15) Uani 1 4 a d . . .
C54 C 0.6150(4) 0.4383(3) 0.8608(3) 0.0440(16) Uani 1 4 a d . . .
C55 C 0.5908(5) 0.4713(4) 0.9102(3) 0.072(2) Uani 1 4 a d . . .
H55 H 0.5367 0.4631 0.9195 0.086 Uiso 1 4 a calc R . .
C56 C 0.6453(7) 0.5168(5) 0.9469(4) 0.094(3) Uani 1 4 a d . . .
H56 H 0.6280 0.5390 0.9802 0.112 Uiso 1 4 a calc R . .
C57 C 0.7248(6) 0.5278(5) 0.9324(4) 0.084(3) Uani 1 4 a d . . .
H57 H 0.7616 0.5582 0.9562 0.100 Uiso 1 4 a calc R . .
C58 C 0.7517(5) 0.4954(4) 0.8838(4) 0.071(2) Uani 1 4 a d . . .
C59 C 0.6954(5) 0.4492(4) 0.8493(3) 0.059(2) Uani 1 4 a d . . .
H59 H 0.7136 0.4249 0.8173 0.071 Uiso 1 4 a calc R . .
C60 C 0.8388(6) 0.5106(7) 0.8690(5) 0.141(5) Uani 1 4 a d . . .
H60A H 0.8373 0.5527 0.8440 0.212 Uiso 1 4 a calc R . .
H60B H 0.8581 0.4700 0.8481 0.212 Uiso 1 4 a calc R . .
H60C H 0.8766 0.5187 0.9053 0.212 Uiso 1 4 a calc R . .
C61 C 0.4102(5) 0.2523(4) 0.8805(3) 0.059(2) Uani 1 4 a d . . .
H61 H 0.3741 0.2919 0.8776 0.071 Uiso 1 4 a calc R . .
C62 C 0.4244(5) 0.2161(5) 0.9348(3) 0.070(2) Uani 1 4 a d . . .
H62 H 0.3992 0.2315 0.9674 0.084 Uiso 1 4 a calc R . .
C63 C 0.4755(5) 0.1583(4) 0.9392(3) 0.063(2) Uani 1 4 a d . . .
H63 H 0.4863 0.1335 0.9753 0.075 Uiso 1 4 a calc R . .
C64 C 0.5126(4) 0.1351(4) 0.8900(3) 0.0479(17) Uani 1 4 a d . . .
C65 C 0.5654(4) 0.0731(4) 0.8917(3) 0.058(2) Uani 1 4 a d . . .
H65 H 0.5769 0.0464 0.9268 0.070 Uiso 1 4 a calc R . .
C66 C 0.5988(4) 0.0529(4) 0.8424(3) 0.062(2) Uani 1 4 a d . . .
H66 H 0.6320 0.0115 0.8441 0.074 Uiso 1 4 a calc R . .
C67 C 0.5849(4) 0.0929(4) 0.7880(3) 0.0506(18) Uani 1 4 a d . . .
C68 C 0.6191(5) 0.0735(4) 0.7364(4) 0.066(2) Uani 1 4 a d . . .
H68 H 0.6532 0.0328 0.7364 0.080 Uiso 1 4 a calc R . .
C69 C 0.6020(5) 0.1143(4) 0.6863(3) 0.065(2) Uani 1 4 a d . . .
H69 H 0.6228 0.1014 0.6513 0.078 Uiso 1 4 a calc R . .
C70 C 0.5528(4) 0.1761(4) 0.6884(3) 0.0564(18) Uani 1 4 a d . . .
H70 H 0.5431 0.2045 0.6542 0.068 Uiso 1 4 a calc R . .
C71 C 0.5343(4) 0.1556(3) 0.7852(3) 0.0390(15) Uani 1 4 a d . . .
C72 C 0.4965(4) 0.1759(3) 0.8370(3) 0.0397(15) Uani 1 4 a d . . .
O13 O -0.0137(6) 0.2505(5) 0.5828(4) 0.115(5) Uani 0.664(15) 4 a d P . .
H13A H 0.0147 0.2884 0.5915 0.172 Uiso 0.664 4 a d PR . .
H13B H -0.0090 0.2213 0.6117 0.172 Uiso 0.664 4 a d PR . .
O14 O 0.7184(6) 0.3098(7) 0.7295(5) 0.169(7) Uani 0.724(17) 4 a d P . .
H14A H 0.6795 0.3126 0.7509 0.254 Uiso 0.724 4 a d PR . .
H14B H 0.7112 0.3392 0.7008 0.254 Uiso 0.724 4 a d PR . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O9 2.290(5) . ?
Dy1 O5 2.292(4) . ?
Dy1 O3 2.302(4) . ?
Dy1 O7 2.338(5) . ?
Dy1 O1 2.391(4) . ?
Dy1 O2 2.457(5) . ?
Dy1 N2 2.565(6) . ?
Dy1 N1 2.583(5) . ?
Dy1 C13 2.779(7) . ?
Dy2 O8 2.289(5) . ?
Dy2 O10 2.293(4) . ?
Dy2 O4 2.306(4) . ?
Dy2 O6 2.341(4) . ?
Dy2 O11 2.428(4) . ?
Dy2 O12 2.439(4) . ?
Dy2 N3 2.555(5) . ?
Dy2 N4 2.627(5) . ?
Dy2 C53 2.795(6) . ?
O1 C13 1.240(8) . ?
O2 C13 1.278(8) . ?
O3 C21 1.267(7) . ?
O4 C21 1.247(8) . ?
O5 C37 1.249(8) . ?
O6 C37 1.252(8) . ?
O7 C29 1.239(7) . ?
O8 C29 1.248(7) . ?
O9 C45 1.272(7) . ?
O10 C45 1.240(7) . ?
O11 C53 1.272(7) . ?
O12 C53 1.245(7) . ?
N1 C1 1.318(10) . ?
N1 C12 1.356(9) . ?
N2 C10 1.313(10) . ?
N2 C11 1.332(9) . ?
N3 C61 1.328(7) . ?
N3 C72 1.353(8) . ?
N4 C71 1.334(7) . ?
N4 C70 1.340(7) . ?
C1 C2 1.398(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.346(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9300 . ?
C4 C12 1.412(11) . ?
C4 C5 1.479(19) . ?
C5 C6 1.29(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(17) . ?
C7 C11 1.416(11) . ?
C8 C9 1.339(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.427(11) . ?
C13 C14 1.514(9) . ?
C14 C15 1.369(10) . ?
C14 C19 1.382(10) . ?
C15 C16 1.372(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(10) . ?
C18 C20 1.506(13) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.497(9) . ?
C22 C23 1.371(10) . ?
C22 C27 1.381(9) . ?
C23 C24 1.372(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.342(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.406(9) . ?
C26 C28 1.493(12) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.504(9) . ?
C30 C31 1.367(9) . ?
C30 C35 1.387(9) . ?
C31 C32 1.412(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.339(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.358(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(10) . ?
C34 C36 1.517(11) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.496(9) . ?
C38 C43 1.380(9) . ?
C38 C39 1.390(9) . ?
C39 C40 1.370(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(9) . ?
C42 C44 1.507(13) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.492(9) . ?
C46 C51 1.375(9) . ?
C46 C47 1.405(9) . ?
C47 C48 1.365(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.359(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.383(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.385(9) . ?
C50 C52 1.483(11) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.485(8) . ?
C54 C59 1.360(9) . ?
C54 C55 1.372(8) . ?
C55 C56 1.399(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.371(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.369(11) . ?
C57 H57 0.9300 . ?
C58 C59 1.398(9) . ?
C58 C60 1.501(11) . ?
C59 H59 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.387(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.342(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.395(10) . ?
C63 H63 0.9300 . ?
C64 C72 1.408(8) . ?
C64 C65 1.424(10) . ?
C65 C66 1.350(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.424(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.401(10) . ?
C67 C71 1.410(8) . ?
C68 C69 1.354(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.393(9) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.438(8) . ?
O13 H13A 0.8441 . ?
O13 H13B 0.8420 . ?
O14 H14A 0.8401 . ?
O14 H14B 0.8411 . ?
