#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:29:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180103 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100112.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_7100112
loop_
_publ_author_name
'R. Winpenny'
'Andrei S. Batsanov'
'Finn Krebs Larsen'
'Chris Muryn'
'Jacob Overgaard'
'S.J. Teat'
'Grigore A. Timco'
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_sum            'C89 H159 Cr6 F8 N4 Ni2 O32'
_chemical_formula_weight         2378.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.149(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.9758(6)
_cell_length_b                   16.6444(5)
_cell_length_c                   31.0706(9)
_cell_measurement_temperature    100(2)
_cell_volume                     12046.3(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.335
_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      'P 21/c'
_cod_database_code               7100112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.32645(3) 0.28099(4) 0.69924(2) 0.01902(15) Uani 0.75 1 d P . .
Cr2 Cr 0.34904(3) 0.34168(4) 0.60323(2) 0.01782(15) Uani 0.75 1 d P . .
Cr3 Cr 0.33348(3) 0.51830(4) 0.54500(2) 0.01993(15) Uani 0.75 1 d P . .
Cr4 Cr 0.24740(3) 0.68214(4) 0.53339(2) 0.02031(15) Uani 0.75 1 d P . .
Cr5 Cr 0.17566(3) 0.76246(4) 0.59799(2) 0.01980(15) Uani 0.75 1 d P . .
Cr6 Cr 0.12086(3) 0.67681(4) 0.67236(2) 0.01735(15) Uani 0.75 1 d P . .
Cr7 Cr 0.15669(3) 0.51423(4) 0.74310(2) 0.01995(15) Uani 0.75 1 d P . .
Cr8 Cr 0.22630(3) 0.33817(4) 0.74313(2) 0.02058(15) Uani 0.75 1 d P . .
Ni1 Ni 0.32645(3) 0.28099(4) 0.69924(2) 0.01902(15) Uani 0.25 1 d P . .
Ni2 Ni 0.34904(3) 0.34168(4) 0.60323(2) 0.01782(15) Uani 0.25 1 d P . .
Ni3 Ni 0.33348(3) 0.51830(4) 0.54500(2) 0.01993(15) Uani 0.25 1 d P . .
Ni4 Ni 0.24740(3) 0.68214(4) 0.53339(2) 0.02031(15) Uani 0.25 1 d P . .
Ni5 Ni 0.17566(3) 0.76246(4) 0.59799(2) 0.01980(15) Uani 0.25 1 d P . .
Ni6 Ni 0.12086(3) 0.67681(4) 0.67236(2) 0.01735(15) Uani 0.25 1 d P . .
Ni7 Ni 0.15669(3) 0.51423(4) 0.74310(2) 0.01995(15) Uani 0.25 1 d P . .
Ni8 Ni 0.22630(3) 0.33817(4) 0.74313(2) 0.02058(15) Uani 0.25 1 d P . .
F1 F 0.33696(10) 0.36575(14) 0.66027(8) 0.0247(6) Uani 1 1 d . . .
F2 F 0.30503(10) 0.43670(14) 0.57559(8) 0.0247(6) Uani 1 1 d . . .
F3 F 0.29658(10) 0.59850(14) 0.57040(8) 0.0242(6) Uani 1 1 d . . .
F4 F 0.19992(10) 0.67050(14) 0.57011(8) 0.0245(6) Uani 1 1 d . . .
F5 F 0.18359(10) 0.69306(14) 0.64986(8) 0.0229(5) Uani 1 1 d . . .
F6 F 0.14625(10) 0.56552(14) 0.68475(8) 0.0231(5) Uani 1 1 d . . .
F7 F 0.21909(10) 0.45396(14) 0.73531(8) 0.0225(5) Uani 1 1 d . . .
F8 F 0.25513(10) 0.33539(14) 0.69356(8) 0.0216(5) Uani 1 1 d . . .
O1 O 0.28342(12) 0.21044(17) 0.64611(10) 0.0231(7) Uani 1 1 d . A .
O2 O 0.27664(14) 0.27869(19) 0.58247(11) 0.0339(8) Uani 1 1 d . A .
O3 O 0.39930(13) 0.23197(18) 0.70301(10) 0.0279(7) Uani 1 1 d . . .
O4 O 0.39460(12) 0.24518(17) 0.62992(10) 0.0239(7) Uani 1 1 d . . .
O5 O 0.35861(13) 0.31684(18) 0.54484(10) 0.0274(7) Uani 1 1 d . . .
O6 O 0.37131(12) 0.43844(17) 0.51866(10) 0.0236(7) Uani 1 1 d . . .
O7 O 0.42242(12) 0.40172(17) 0.62580(10) 0.0225(7) Uani 1 1 d . B .
O8 O 0.40249(13) 0.52905(18) 0.60176(11) 0.0323(8) Uani 1 1 d . B .
O9 O 0.26466(12) 0.50680(17) 0.48794(10) 0.0240(7) Uani 1 1 d . C .
O10 O 0.20193(12) 0.60197(19) 0.48872(10) 0.0302(8) Uani 1 1 d . C .
O11 O 0.36539(13) 0.60329(18) 0.51757(11) 0.0273(7) Uani 1 1 d . . .
O12 O 0.29722(12) 0.69799(18) 0.49768(10) 0.0258(7) Uani 1 1 d . . .
O13 O 0.19630(13) 0.76440(18) 0.49558(10) 0.0271(7) Uani 1 1 d . D .
O14 O 0.16734(13) 0.83320(17) 0.54478(11) 0.0253(7) Uani 1 1 d . D .
O15 O 0.29578(12) 0.76191(17) 0.57722(10) 0.0224(7) Uani 1 1 d . . .
O16 O 0.25678(13) 0.79398(18) 0.62952(11) 0.0291(7) Uani 1 1 d . . .
O17 O 0.09346(12) 0.73290(17) 0.56451(10) 0.0226(7) Uani 1 1 d . . .
O18 O 0.07198(13) 0.64225(19) 0.60881(10) 0.0324(8) Uani 1 1 d . . .
O19 O 0.15023(13) 0.85192(17) 0.62686(11) 0.0276(7) Uani 1 1 d . E .
O20 O 0.09409(13) 0.78867(17) 0.65852(10) 0.0256(7) Uani 1 1 d . E .
O21 O 0.05607(13) 0.65770(19) 0.69270(11) 0.0295(7) Uani 1 1 d . . .
O22 O 0.09297(13) 0.57179(18) 0.75160(10) 0.0251(7) Uani 1 1 d . . .
O23 O 0.17208(13) 0.71055(18) 0.73512(10) 0.0266(7) Uani 1 1 d . . .
O24 O 0.21121(14) 0.59936(19) 0.77484(10) 0.0335(8) Uani 1 1 d . . .
O25 O 0.10088(12) 0.43148(17) 0.70827(10) 0.0231(7) Uani 1 1 d . . .
O26 O 0.14931(12) 0.32587(17) 0.69623(10) 0.0236(7) Uani 1 1 d . . .
O27 O 0.16940(13) 0.46197(18) 0.80262(10) 0.0285(7) Uani 1 1 d . . .
O28 O 0.19702(13) 0.33779(17) 0.79389(10) 0.0240(7) Uani 1 1 d . . .
O29 O 0.23325(12) 0.22215(17) 0.75027(10) 0.0242(7) Uani 1 1 d . . .
O30 O 0.31555(12) 0.19517(17) 0.73982(10) 0.0240(7) Uani 1 1 d . . .
O31 O 0.30446(12) 0.35251(16) 0.79054(9) 0.0195(6) Uani 1 1 d . . .
O32 O 0.36736(12) 0.34737(19) 0.75414(10) 0.0285(7) Uani 1 1 d . . .
C1 C 0.26635(18) 0.2195(3) 0.60286(15) 0.0241(10) Uani 1 1 d D . .
C2 C 0.2366(5) 0.1497(9) 0.5731(5) 0.0449(18) Uani 0.50 1 d PDU A 1
C3 C 0.2305(5) 0.0790(6) 0.6017(4) 0.053(3) Uani 0.50 1 d PDU A 1
H3A H 0.2678 0.0626 0.6223 0.079 Uiso 0.50 1 calc PR A 1
H3B H 0.2124 0.0351 0.5817 0.079 Uiso 0.50 1 calc PR A 1
H3C H 0.2074 0.0944 0.6192 0.079 Uiso 0.50 1 calc PR A 1
C4 C 0.2769(5) 0.1230(7) 0.5473(4) 0.061(2) Uani 0.50 1 d PDU A 1
H4A H 0.2824 0.1671 0.5294 0.092 Uiso 0.50 1 calc PR A 1
H4B H 0.2598 0.0787 0.5272 0.092 Uiso 0.50 1 calc PR A 1
H4C H 0.3133 0.1067 0.5694 0.092 Uiso 0.50 1 calc PR A 1
C5 C 0.1806(4) 0.1784(7) 0.5383(4) 0.072(3) Uani 0.50 1 d PDU A 1
H5A H 0.1581 0.2030 0.5541 0.109 Uiso 0.50 1 calc PR A 1
H5B H 0.1599 0.1337 0.5205 0.109 Uiso 0.50 1 calc PR A 1
H5C H 0.1880 0.2170 0.5182 0.109 Uiso 0.50 1 calc PR A 1
C2A C 0.2237(5) 0.1542(8) 0.5742(4) 0.0412(17) Uani 0.50 1 d PDU A 2
C3A C 0.2490(5) 0.0726(5) 0.5929(4) 0.049(3) Uani 0.50 1 d PDU A 2
H3A1 H 0.2223 0.0311 0.5773 0.074 Uiso 0.50 1 calc PR A 2
H3A2 H 0.2564 0.0702 0.6254 0.074 Uiso 0.50 1 calc PR A 2
H3A3 H 0.2842 0.0651 0.5876 0.074 Uiso 0.50 1 calc PR A 2
C4A C 0.2120(5) 0.1648(7) 0.5230(3) 0.053(2) Uani 0.50 1 d PDU A 2
H4A1 H 0.2472 0.1588 0.5174 0.080 Uiso 0.50 1 calc PR A 2
H4A2 H 0.1964 0.2173 0.5134 0.080 Uiso 0.50 1 calc PR A 2
H4A3 H 0.1850 0.1249 0.5058 0.080 Uiso 0.50 1 calc PR A 2
C5A C 0.1677(4) 0.1678(6) 0.5827(4) 0.050(2) Uani 0.50 1 d PDU A 2
H5A1 H 0.1545 0.2217 0.5741 0.075 Uiso 0.50 1 calc PR A 2
H5A2 H 0.1743 0.1598 0.6148 0.075 Uiso 0.50 1 calc PR A 2
H5A3 H 0.1392 0.1305 0.5646 0.075 Uiso 0.50 1 calc PR A 2
C6 C 0.41664(18) 0.2182(3) 0.67049(15) 0.0226(10) Uani 1 1 d . . .
C7 C 0.4680(2) 0.1615(3) 0.68125(17) 0.0325(11) Uani 1 1 d . . .
C8 C 0.4468(3) 0.0796(3) 0.6890(3) 0.076(2) Uani 1 1 d . . .
H8A H 0.4307 0.0832 0.7127 0.114 Uiso 1 1 calc R . .
H8B H 0.4783 0.0424 0.6984 0.114 Uiso 1 1 calc R . .
H8C H 0.4179 0.0612 0.6609 0.114 Uiso 1 1 calc R . .
C9 C 0.5146(2) 0.1892(4) 0.7246(2) 0.0559(17) Uani 1 1 d . . .
H9A H 0.5281 0.2411 0.7195 0.084 Uiso 1 1 calc R . .
H9B H 0.5458 0.1515 0.7329 0.084 Uiso 1 1 calc R . .
H9C H 0.4998 0.1927 0.7490 0.084 Uiso 1 1 calc R . .
C10 C 0.4894(3) 0.1604(5) 0.6417(2) 0.081(3) Uani 1 1 d . . .
H10A H 0.4593 0.1418 0.6143 0.122 Uiso 1 1 calc R . .
H10B H 0.5218 0.1250 0.6489 0.122 Uiso 1 1 calc R . .
H10C H 0.5006 0.2136 0.6366 0.122 Uiso 1 1 calc R . .
C11 C 0.37118(17) 0.3626(3) 0.51762(14) 0.0211(9) Uani 1 1 d . . .
C12 C 0.38605(19) 0.3216(3) 0.47944(15) 0.0265(10) Uani 1 1 d . . .
C13 C 0.3300(2) 0.2937(4) 0.44422(18) 0.0470(15) Uani 1 1 d . . .
H13A H 0.3121 0.2562 0.4583 0.071 Uiso 1 1 calc R . .
H13B H 0.3370 0.2682 0.4191 0.071 Uiso 1 1 calc R . .
H13C H 0.3051 0.3391 0.4329 0.071 Uiso 1 1 calc R . .
C14 C 0.4237(2) 0.2486(3) 0.49953(19) 0.0463(14) Uani 1 1 d . . .
H14A H 0.4033 0.2117 0.5118 0.069 Uiso 1 1 calc R . .
H14B H 0.4583 0.2656 0.5237 0.069 Uiso 1 1 calc R . .
H14C H 0.4334 0.2225 0.4757 0.069 Uiso 1 1 calc R . .
C15 C 0.4158(2) 0.3795(3) 0.45761(18) 0.0429(14) Uani 1 1 d . . .
H15A H 0.4243 0.3526 0.4335 0.064 Uiso 1 1 calc R . .
H15B H 0.4509 0.3980 0.4806 0.064 Uiso 1 1 calc R . .
H15C H 0.3912 0.4246 0.4449 0.064 Uiso 1 1 calc R . .
C16 C 0.43582(18) 0.4739(3) 0.62432(14) 0.0216(9) Uani 1 1 d . . .
C17 C 0.4981(9) 0.4973(10) 0.6520(6) 0.0406(16) Uani 0.50 1 d PDU B 1
C18 C 0.5145(6) 0.4602(8) 0.7002(4) 0.057(3) Uani 0.50 1 d PDU B 1
H18A H 0.5533 0.4747 0.7184 0.086 Uiso 0.50 1 calc PR B 1
H18B H 0.5114 0.4028 0.6975 0.086 Uiso 0.50 1 calc PR B 1
H18C H 0.4892 0.4799 0.7147 0.086 Uiso 0.50 1 calc PR B 1
C19 C 0.5078(12) 0.5878(9) 0.6555(7) 0.043(3) Uani 0.50 1 d PDU B 1
H19A H 0.4853 0.6114 0.6716 0.064 Uiso 0.50 1 calc PR B 1
H19B H 0.4965 0.6103 0.6251 0.064 Uiso 0.50 1 calc PR B 1
H19C H 0.5477 0.5986 0.6721 0.064 Uiso 0.50 1 calc PR B 1
C20 C 0.5363(5) 0.4605(8) 0.6282(5) 0.058(2) Uani 0.50 1 d PDU B 1
H20A H 0.5239 0.4789 0.5969 0.087 Uiso 0.50 1 calc PR B 1
H20B H 0.5337 0.4030 0.6287 0.087 Uiso 0.50 1 calc PR B 1
H20C H 0.5754 0.4766 0.6443 0.087 Uiso 0.50 1 calc PR B 1
C17A C 0.4983(9) 0.4986(10) 0.6472(5) 0.0390(16) Uani 0.50 1 d PDU B 2
C18A C 0.5319(5) 0.4415(7) 0.6851(4) 0.049(2) Uani 0.50 1 d PDU B 2
H18D H 0.5150 0.4399 0.7084 0.073 Uiso 0.50 1 calc PR B 2
H18E H 0.5709 0.4596 0.6986 0.073 Uiso 0.50 1 calc PR B 2
H18F H 0.5311 0.3887 0.6725 0.073 Uiso 0.50 1 calc PR B 2
C19A C 0.5017(12) 0.5848(9) 0.6638(7) 0.044(3) Uani 0.50 1 d PDU B 2
H19D H 0.4912 0.6204 0.6378 0.066 Uiso 0.50 1 calc PR B 2
H19E H 0.5402 0.5964 0.6841 0.066 Uiso 0.50 1 calc PR B 2
H19F H 0.4759 0.5920 0.6801 0.066 Uiso 0.50 1 calc PR B 2
C20A C 0.5231(5) 0.4917(8) 0.6083(4) 0.048(2) Uani 0.50 1 d PDU B 2
H20D H 0.5200 0.4372 0.5976 0.071 Uiso 0.50 1 calc PR B 2
H20E H 0.5628 0.5074 0.6200 0.071 Uiso 0.50 1 calc PR B 2
H20F H 0.5020 0.5263 0.5831 0.071 Uiso 0.50 1 calc PR B 2
C21 C 0.21776(18) 0.5426(3) 0.47076(15) 0.0217(9) Uani 1 1 d . . .
C22 C 0.1761(8) 0.5131(8) 0.4250(7) 0.0404(16) Uani 0.50 1 d PDU C 1
C23 C 0.1914(6) 0.5572(8) 0.3888(4) 0.064(3) Uani 0.50 1 d PDU C 1
H23A H 0.1929 0.6138 0.3950 0.097 Uiso 0.50 1 calc PR C 1
H23B H 0.1629 0.5467 0.3590 0.097 Uiso 0.50 1 calc PR C 1
H23C H 0.2282 0.5392 0.3894 0.097 Uiso 0.50 1 calc PR C 1
C24 C 0.1144(6) 0.5339(8) 0.4201(5) 0.054(2) Uani 0.50 1 d PDU C 1
H24A H 0.1089 0.5218 0.4485 0.080 Uiso 0.50 1 calc PR C 1
H24B H 0.0880 0.5029 0.3955 0.080 Uiso 0.50 1 calc PR C 1
H24C H 0.1076 0.5901 0.4134 0.080 Uiso 0.50 1 calc PR C 1
C25 C 0.1785(5) 0.4222(6) 0.4214(4) 0.047(2) Uani 0.50 1 d PDU C 1
H25A H 0.2132 0.4071 0.4169 0.071 Uiso 0.50 1 calc PR C 1
H25B H 0.1460 0.4038 0.3958 0.071 Uiso 0.50 1 calc PR C 1
H25C H 0.1778 0.3983 0.4493 0.071 Uiso 0.50 1 calc PR C 1
C22A C 0.1755(8) 0.5191(8) 0.4231(7) 0.0382(16) Uani 0.50 1 d PDU C 2
C23A C 0.1681(5) 0.5911(7) 0.3904(4) 0.048(2) Uani 0.50 1 d PDU C 2
H23D H 0.1491 0.6341 0.3998 0.072 Uiso 0.50 1 calc PR C 2
H23E H 0.1454 0.5753 0.3595 0.072 Uiso 0.50 1 calc PR C 2
H23F H 0.2051 0.6090 0.3915 0.072 Uiso 0.50 1 calc PR C 2
C24A C 0.1173(5) 0.5017(7) 0.4274(5) 0.044(2) Uani 0.50 1 d PDU C 2
H24D H 0.1202 0.4542 0.4456 0.065 Uiso 0.50 1 calc PR C 2
H24E H 0.0888 0.4937 0.3972 0.065 Uiso 0.50 1 calc PR C 2
H24F H 0.1064 0.5464 0.4420 0.065 Uiso 0.50 1 calc PR C 2
C25A C 0.1944(6) 0.4445(7) 0.4050(4) 0.056(3) Uani 0.50 1 d PDU C 2
H25D H 0.2270 0.4568 0.3968 0.083 Uiso 0.50 1 calc PR C 2
H25E H 0.1636 0.4254 0.3783 0.083 Uiso 0.50 1 calc PR C 2
H25F H 0.2046 0.4037 0.4285 0.083 Uiso 0.50 1 calc PR C 2
C26 C 0.34615(18) 0.6703(3) 0.50133(14) 0.0222(10) Uani 1 1 d . . .
C27 C 0.3851(2) 0.7238(3) 0.48549(16) 0.0292(11) Uani 1 1 d . . .
C28 C 0.4387(2) 0.7397(3) 0.52755(17) 0.0361(12) Uani 1 1 d . . .
H28A H 0.4281 0.7652 0.5510 0.054 Uiso 1 1 calc R . .
H28B H 0.4641 0.7742 0.5191 0.054 Uiso 1 1 calc R . .
H28C H 0.4577 0.6898 0.5391 0.054 Uiso 1 1 calc R . .
C29 C 0.3561(2) 0.8034(3) 0.46633(19) 0.0398(13) Uani 1 1 d . . .
H29A H 0.3214 0.7934 0.4406 0.060 Uiso 1 1 calc R . .
H29B H 0.3815 0.8356 0.4565 0.060 Uiso 1 1 calc R . .
H29C H 0.3473 0.8315 0.4899 0.060 Uiso 1 1 calc R . .
C30 C 0.4000(2) 0.6777(3) 0.44853(18) 0.0419(13) Uani 1 1 d . . .
H30A H 0.4191 0.6284 0.4614 0.063 Uiso 1 1 calc R . .
H30B H 0.4249 0.7099 0.4381 0.063 Uiso 1 1 calc R . .
H30C H 0.3654 0.6659 0.4229 0.063 Uiso 1 1 calc R . .
C31 C 0.17085(18) 0.8220(2) 0.50604(15) 0.0213(9) Uani 1 1 d . . .
C32 C 0.1442(7) 0.8851(13) 0.4692(7) 0.0373(15) Uani 0.50 1 d PDU D 1
C33 C 0.0994(6) 0.9337(10) 0.4806(6) 0.048(2) Uani 0.50 1 d PDU D 1
H33A H 0.0659 0.9013 0.4755 0.071 Uiso 0.50 1 calc PR D 1
H33B H 0.0893 0.9804 0.4612 0.071 Uiso 0.50 1 calc PR D 1
H33C H 0.1149 0.9501 0.5124 0.071 Uiso 0.50 1 calc PR D 1
C34 C 0.1196(6) 0.8468(9) 0.4220(5) 0.048(3) Uani 0.50 1 d PDU D 1
H34A H 0.1499 0.8226 0.4144 0.071 Uiso 0.50 1 calc PR D 1
H34B H 0.1009 0.8871 0.3995 0.071 Uiso 0.50 1 calc PR D 1
H34C H 0.0922 0.8063 0.4221 0.071 Uiso 0.50 1 calc PR D 1
C35 C 0.1957(6) 0.9382(10) 0.4723(4) 0.050(3) Uani 0.50 1 d PDU D 1
H35A H 0.2122 0.9601 0.5028 0.074 Uiso 0.50 1 calc PR D 1
H35B H 0.1832 0.9811 0.4503 0.074 Uiso 0.50 1 calc PR D 1
H35C H 0.2240 0.9064 0.4657 0.074 Uiso 0.50 1 calc PR D 1
C32A C 0.1431(7) 0.8824(12) 0.4681(7) 0.0377(15) Uani 0.50 1 d PDU D 2
C33A C 0.1154(6) 0.9504(10) 0.4851(6) 0.049(3) Uani 0.50 1 d PDU D 2
H33D H 0.0872 0.9289 0.4963 0.073 Uiso 0.50 1 calc PR D 2
H33E H 0.0972 0.9869 0.4601 0.073 Uiso 0.50 1 calc PR D 2
H33F H 0.1442 0.9785 0.5096 0.073 Uiso 0.50 1 calc PR D 2
C34A C 0.0995(6) 0.8390(9) 0.4279(5) 0.050(3) Uani 0.50 1 d PDU D 2
H34D H 0.1176 0.7943 0.4190 0.075 Uiso 0.50 1 calc PR D 2
H34E H 0.0846 0.8753 0.4023 0.075 Uiso 0.50 1 calc PR D 2
H34F H 0.0688 0.8199 0.4367 0.075 Uiso 0.50 1 calc PR D 2
C35A C 0.1906(6) 0.9200(10) 0.4549(4) 0.051(2) Uani 0.50 1 d PDU D 2
H35D H 0.2187 0.9439 0.4816 0.076 Uiso 0.50 1 calc PR D 2
H35E H 0.1745 0.9605 0.4318 0.076 Uiso 0.50 1 calc PR D 2
H35F H 0.2086 0.8793 0.4428 0.076 Uiso 0.50 1 calc PR D 2
C36 C 0.29709(19) 0.7939(2) 0.61423(15) 0.0229(10) Uani 1 1 d . . .
C37 C 0.3530(2) 0.8357(3) 0.64273(17) 0.0338(12) Uani 1 1 d . . .
C38 C 0.3480(3) 0.8802(4) 0.6830(2) 0.067(2) Uani 1 1 d . . .
H38A H 0.3162 0.9167 0.6724 0.100 Uiso 1 1 calc R . .
H38B H 0.3827 0.9099 0.6982 0.100 Uiso 1 1 calc R . .
H38C H 0.3421 0.8427 0.7043 0.100 Uiso 1 1 calc R . .
C39 C 0.3694(2) 0.8942(3) 0.6111(2) 0.0482(15) Uani 1 1 d . . .
H39A H 0.3398 0.9340 0.5994 0.072 Uiso 1 1 calc R . .
H39B H 0.3735 0.8650 0.5858 0.072 Uiso 1 1 calc R . .
H39C H 0.4050 0.9201 0.6284 0.072 Uiso 1 1 calc R . .
C40 C 0.3990(2) 0.7704(4) 0.6585(2) 0.0554(17) Uani 1 1 d . . .
H40A H 0.4353 0.7944 0.6759 0.083 Uiso 1 1 calc R . .
H40B H 0.4016 0.7435 0.6320 0.083 Uiso 1 1 calc R . .
H40C H 0.3889 0.7323 0.6775 0.083 Uiso 1 1 calc R . .
C41 C 0.05950(19) 0.6868(2) 0.57379(14) 0.0218(9) Uani 1 1 d . . .
C42 C -0.0024(2) 0.6824(3) 0.53983(16) 0.0309(11) Uani 1 1 d . . .
C43 C -0.0424(2) 0.6988(4) 0.5666(2) 0.0565(17) Uani 1 1 d . . .
H43A H -0.0346 0.6607 0.5913 0.085 Uiso 1 1 calc R . .
H43B H -0.0816 0.6937 0.5462 0.085 Uiso 1 1 calc R . .
H43C H -0.0358 0.7522 0.5791 0.085 Uiso 1 1 calc R . .
C44 C -0.0124(3) 0.5965(3) 0.52058(19) 0.0502(15) Uani 1 1 d . . .
H44A H 0.0131 0.5857 0.5045 0.075 Uiso 1 1 calc R . .
H44B H -0.0514 0.5912 0.4997 0.075 Uiso 1 1 calc R . .
H44C H -0.0053 0.5591 0.5455 0.075 Uiso 1 1 calc R . .
C45 C -0.0132(2) 0.7427(3) 0.50072(18) 0.0458(15) Uani 1 1 d . . .
H45A H -0.0101 0.7963 0.5128 0.069 Uiso 1 1 calc R . .
H45B H -0.0510 0.7347 0.4782 0.069 Uiso 1 1 calc R . .
H45C H 0.0147 0.7352 0.4864 0.069 Uiso 1 1 calc R . .
C46 C 0.11273(19) 0.8505(3) 0.64507(16) 0.0268(10) Uani 1 1 d . . .
C47 C 0.0871(8) 0.9284(16) 0.6535(7) 0.0420(19) Uani 0.50 1 d PDU E 1
C48 C 0.0223(6) 0.9250(10) 0.6332(5) 0.055(3) Uani 0.50 1 d PDU E 1
H48A H 0.0089 0.8828 0.6478 0.082 Uiso 0.50 1 calc PR E 1
H48B H 0.0100 0.9147 0.6007 0.082 Uiso 0.50 1 calc PR E 1
H48C H 0.0068 0.9754 0.6382 0.082 Uiso 0.50 1 calc PR E 1
C49 C 0.1216(7) 0.9969(14) 0.6469(7) 0.051(3) Uani 0.50 1 d PDU E 1
H49A H 0.1604 0.9921 0.6683 0.077 Uiso 0.50 1 calc PR E 1
H49B H 0.1055 1.0465 0.6524 0.077 Uiso 0.50 1 calc PR E 1
H49C H 0.1212 0.9963 0.6159 0.077 Uiso 0.50 1 calc PR E 1
C50 C 0.1013(6) 0.9342(13) 0.7074(6) 0.054(3) Uani 0.50 1 d PDU E 1
H50A H 0.0826 0.8911 0.7170 0.080 Uiso 0.50 1 calc PR E 1
H50B H 0.0879 0.9847 0.7146 0.080 Uiso 0.50 1 calc PR E 1
H50C H 0.1420 0.9303 0.7234 0.080 Uiso 0.50 1 calc PR E 1
C47A C 0.0841(8) 0.9303(16) 0.6481(7) 0.0394(19) Uani 0.50 1 d PDU E 2
C48A C 0.0233(7) 0.9279(11) 0.6128(5) 0.051(3) Uani 0.50 1 d PDU E 2
H48D H 0.0026 0.9743 0.6165 0.077 Uiso 0.50 1 calc PR E 2
H48E H 0.0044 0.8801 0.6172 0.077 Uiso 0.50 1 calc PR E 2
H48F H 0.0246 0.9278 0.5822 0.077 Uiso 0.50 1 calc PR E 2
C49A C 0.1101(7) 1.0031(15) 0.6347(7) 0.050(3) Uani 0.50 1 d PDU E 2
H49D H 0.1512 1.0007 0.6491 0.075 Uiso 0.50 1 calc PR E 2
H49E H 0.0963 1.0507 0.6448 0.075 Uiso 0.50 1 calc PR E 2
H49F H 0.0995 1.0046 0.6018 0.075 Uiso 0.50 1 calc PR E 2
C50A C 0.0803(6) 0.9390(12) 0.6965(5) 0.049(3) Uani 0.50 1 d PDU E 2
H50D H 0.1161 0.9232 0.7196 0.074 Uiso 0.50 1 calc PR E 2
H50E H 0.0501 0.9051 0.6985 0.074 Uiso 0.50 1 calc PR E 2
H50F H 0.0722 0.9939 0.7014 0.074 Uiso 0.50 1 calc PR E 2
C51 C 0.05456(18) 0.6185(3) 0.72662(15) 0.0222(10) Uani 1 1 d . . .
C52 C 0.0007(2) 0.6273(3) 0.73871(16) 0.0309(11) Uani 1 1 d . . .
C53 C 0.0166(2) 0.6205(3) 0.79073(16) 0.0333(12) Uani 1 1 d . . .
H53A H 0.0420 0.6635 0.8057 0.050 Uiso 1 1 calc R . .
H53B H 0.0353 0.5699 0.8012 0.050 Uiso 1 1 calc R . .
H53C H -0.0176 0.6236 0.7980 0.050 Uiso 1 1 calc R . .
C54 C -0.0384(3) 0.5589(5) 0.7147(2) 0.074(2) Uani 1 1 d . . .
H54A H -0.0181 0.5089 0.7235 0.112 Uiso 1 1 calc R . .
H54B H -0.0502 0.5656 0.6819 0.112 Uiso 1 1 calc R . .
H54C H -0.0715 0.5586 0.7234 0.112 Uiso 1 1 calc R . .
C55 C -0.0282(3) 0.7069(4) 0.7210(2) 0.063(2) Uani 1 1 d . . .
H55A H -0.0615 0.7125 0.7292 0.094 Uiso 1 1 calc R . .
H55B H -0.0394 0.7088 0.6880 0.094 Uiso 1 1 calc R . .
H55C H -0.0019 0.7500 0.7345 0.094 Uiso 1 1 calc R . .
C56 C 0.2061(2) 0.6745(3) 0.76980(16) 0.0279(11) Uani 1 1 d . . .
C57 C 0.2423(2) 0.7258(3) 0.81039(18) 0.0424(14) Uani 1 1 d . . .
C58 C 0.2152(3) 0.7173(4) 0.84714(19) 0.0611(18) Uani 1 1 d . . .
H58A H 0.2356 0.7504 0.8732 0.092 Uiso 1 1 calc R . .
H58B H 0.2171 0.6622 0.8567 0.092 Uiso 1 1 calc R . .
H58C H 0.1758 0.7341 0.8345 0.092 Uiso 1 1 calc R . .
C59 C 0.2411(3) 0.8127(4) 0.7971(2) 0.082(2) Uani 1 1 d . . .
H59A H 0.2587 0.8187 0.7744 0.123 Uiso 1 1 calc R . .
H59B H 0.2618 0.8441 0.8239 0.123 Uiso 1 1 calc R . .
H59C H 0.2020 0.8310 0.7844 0.123 Uiso 1 1 calc R . .
C60 C 0.3037(2) 0.6925(4) 0.8289(2) 0.0561(17) Uani 1 1 d . . .
H60A H 0.3197 0.6949 0.8051 0.084 Uiso 1 1 calc R . .
H60B H 0.3030 0.6378 0.8384 0.084 Uiso 1 1 calc R . .
H60C H 0.3267 0.7241 0.8549 0.084 Uiso 1 1 calc R . .
C61 C 0.10447(18) 0.3663(3) 0.68876(14) 0.0220(10) Uani 1 1 d . . .
C62 C 0.04967(19) 0.3364(3) 0.65055(16) 0.0290(11) Uani 1 1 d . . .
C63 C 0.0580(2) 0.2508(3) 0.6371(2) 0.0479(15) Uani 1 1 d . . .
H63A H 0.0880 0.2497 0.6246 0.072 Uiso 1 1 calc R . .
H63B H 0.0229 0.2317 0.6143 0.072 Uiso 1 1 calc R . .
H63C H 0.0684 0.2169 0.6639 0.072 Uiso 1 1 calc R . .
C64 C 0.0376(2) 0.3942(4) 0.60939(18) 0.0494(15) Uani 1 1 d . . .
H64A H 0.0350 0.4482 0.6193 0.074 Uiso 1 1 calc R . .
H64B H 0.0020 0.3797 0.5856 0.074 Uiso 1 1 calc R . .
H64C H 0.0681 0.3907 0.5976 0.074 Uiso 1 1 calc R . .
C65 C 0.0003(2) 0.3402(3) 0.66798(19) 0.0405(13) Uani 1 1 d . . .
H65A H 0.0106 0.3120 0.6968 0.061 Uiso 1 1 calc R . .
H65B H -0.0331 0.3156 0.6458 0.061 Uiso 1 1 calc R . .
H65C H -0.0080 0.3953 0.6724 0.061 Uiso 1 1 calc R . .
C66 C 0.18136(18) 0.3907(3) 0.81546(14) 0.0219(10) Uani 1 1 d . . .
C67 C 0.17898(19) 0.3678(3) 0.86215(14) 0.0238(10) Uani 1 1 d . . .
C68 C 0.1822(2) 0.2775(3) 0.86883(17) 0.0362(12) Uani 1 1 d . . .
H68A H 0.1494 0.2529 0.8460 0.054 Uiso 1 1 calc R . .
H68B H 0.1824 0.2649 0.8990 0.054 Uiso 1 1 calc R . .
H68C H 0.2167 0.2576 0.8657 0.054 Uiso 1 1 calc R . .
C69 C 0.1228(2) 0.4001(3) 0.86552(17) 0.0368(12) Uani 1 1 d . . .
H69A H 0.1222 0.4577 0.8632 0.055 Uiso 1 1 calc R . .
H69B H 0.1206 0.3848 0.8946 0.055 Uiso 1 1 calc R . .
H69C H 0.0907 0.3782 0.8409 0.055 Uiso 1 1 calc R . .
C70 C 0.2309(2) 0.4073(3) 0.89851(15) 0.0333(12) Uani 1 1 d . . .
H70A H 0.2654 0.3885 0.8950 0.050 Uiso 1 1 calc R . .
H70B H 0.2317 0.3936 0.9287 0.050 Uiso 1 1 calc R . .
H70C H 0.2283 0.4646 0.8946 0.050 Uiso 1 1 calc R . .
C71 C 0.27493(19) 0.1774(3) 0.75233(14) 0.0231(10) Uani 1 1 d . . .
C72 C 0.2760(2) 0.0939(3) 0.77385(16) 0.0267(10) Uani 1 1 d . . .
C73 C 0.3197(2) 0.1003(3) 0.82360(18) 0.0461(14) Uani 1 1 d . . .
H73A H 0.3566 0.1148 0.8229 0.069 Uiso 1 1 calc R . .
H73B H 0.3225 0.0495 0.8388 0.069 Uiso 1 1 calc R . .
H73C H 0.3073 0.1406 0.8401 0.069 Uiso 1 1 calc R . .
C74 C 0.2958(3) 0.0314(3) 0.7472(2) 0.0530(16) Uani 1 1 d . . .
H74A H 0.2703 0.0312 0.7156 0.079 Uiso 1 1 calc R . .
H74B H 0.2958 -0.0206 0.7605 0.079 Uiso 1 1 calc R . .
H74C H 0.3339 0.0442 0.7488 0.079 Uiso 1 1 calc R . .
C75 C 0.2176(2) 0.0729(3) 0.77565(19) 0.0414(13) Uani 1 1 d . . .
H75A H 0.2081 0.1104 0.7953 0.062 Uiso 1 1 calc R . .
H75B H 0.2187 0.0195 0.7877 0.062 Uiso 1 1 calc R . .
H75C H 0.1890 0.0754 0.7451 0.062 Uiso 1 1 calc R . .
C76 C 0.35423(18) 0.3580(2) 0.78955(14) 0.0197(9) Uani 1 1 d . . .
C77 C 0.40299(19) 0.3764(3) 0.83463(15) 0.0272(10) Uani 1 1 d . . .
C78 C 0.4313(3) 0.2945(4) 0.8523(2) 0.075(2) Uani 1 1 d . . .
H78A H 0.4647 0.3024 0.8795 0.112 Uiso 1 1 calc R . .
H78B H 0.4423 0.2695 0.8288 0.112 Uiso 1 1 calc R . .
H78C H 0.4045 0.2606 0.8594 0.112 Uiso 1 1 calc R . .
C79 C 0.3817(3) 0.4123(6) 0.8697(2) 0.092(3) Uani 1 1 d . . .
H79A H 0.3624 0.4621 0.8582 0.138 Uiso 1 1 calc R . .
H79B H 0.4137 0.4221 0.8978 0.138 Uiso 1 1 calc R . .
H79C H 0.3555 0.3758 0.8757 0.138 Uiso 1 1 calc R . .
C80 C 0.4476(2) 0.4290(4) 0.82643(19) 0.0541(16) Uani 1 1 d . . .
H80A H 0.4311 0.4806 0.8153 0.081 Uiso 1 1 calc R . .
H80B H 0.4603 0.4043 0.8039 0.081 Uiso 1 1 calc R . .
H80C H 0.4796 0.4357 0.8548 0.081 Uiso 1 1 calc R . .
N1 N 0.2025(2) 0.4118(3) 0.60186(17) 0.0587(14) Uani 1 1 d . . .
H1 H 0.2249 0.3715 0.6125 0.070 Uiso 1 1 calc R . .
N2 N 0.1517(3) 0.5020(3) 0.55545(18) 0.0625(15) Uani 1 1 d . . .
C90 C 0.1831(2) 0.4342(4) 0.55819(18) 0.0441(14) Uani 1 1 d . . .
H90 H 0.1897 0.4085 0.5340 0.053 Uiso 1 1 calc R . .
C91 C 0.1834(2) 0.4588(3) 0.62710(16) 0.0286(11) Uani 1 1 d . . .
H91 H 0.1901 0.4537 0.6584 0.034 Uiso 1 1 calc R . .
C92 C 0.1527(2) 0.5145(3) 0.59890(15) 0.0280(11) Uani 1 1 d . . .
H92 H 0.1342 0.5566 0.6075 0.034 Uiso 1 1 calc R . .
N3 N 0.3417(3) 0.5177(3) 0.70828(18) 0.093(2) Uani 1 1 d . . .
H3 H 0.3642 0.4772 0.7182 0.112 Uiso 1 1 calc R . .
N4 N 0.2900(2) 0.6020(3) 0.66196(17) 0.0567(14) Uani 1 1 d . . .
C95 C 0.3263(2) 0.5473(3) 0.66565(15) 0.0452(16) Uani 1 1 d . . .
H95 H 0.3398 0.5306 0.6428 0.054 Uiso 1 1 calc R . .
C96 C 0.3189(3) 0.5573(4) 0.7324(2) 0.0524(16) Uani 1 1 d . . .
H96 H 0.3251 0.5525 0.7636 0.063 Uiso 1 1 calc R . .
C97 C 0.2844(3) 0.6066(6) 0.7019(2) 0.101(4) Uani 1 1 d . . .
H97 H 0.2588 0.6410 0.7081 0.121 Uiso 1 1 calc R . .
C100 C 0.4045(8) 0.4874(16) 0.0053(7) 0.147(6) Uiso 0.51(2) 1 d PDU F 1
H10D H 0.3929 0.5217 -0.0214 0.221 Uiso 0.51(2) 1 calc PR F 1
H10E H 0.3746 0.4858 0.0179 0.221 Uiso 0.51(2) 1 calc PR F 1
H10F H 0.4113 0.4342 -0.0035 0.221 Uiso 0.51(2) 1 calc PR F 1
C101 C 0.4655(9) 0.5238(12) 0.0454(5) 0.088(4) Uiso 0.51(2) 1 d PDU F 1
H10G H 0.4846 0.4907 0.0723 0.105 Uiso 0.51(2) 1 calc PR F 1
H10H H 0.4674 0.5811 0.0516 0.105 Uiso 0.51(2) 1 calc PR F 1
C103 C 0.3715(11) 0.4725(16) 0.0012(8) 0.140(7) Uiso 0.49(2) 1 d PDU F 2
H10I H 0.3470 0.5187 -0.0080 0.211 Uiso 0.49(2) 1 calc PR F 2
H10J H 0.3574 0.4374 0.0193 0.211 Uiso 0.49(2) 1 calc PR F 2
H10K H 0.3718 0.4444 -0.0257 0.211 Uiso 0.49(2) 1 calc PR F 2
C104 C 0.4415(9) 0.5034(14) 0.0344(6) 0.095(4) Uiso 0.49(2) 1 d PDU F 2
H10L H 0.4430 0.5586 0.0447 0.114 Uiso 0.49(2) 1 calc PR F 2
H10M H 0.4598 0.4684 0.0605 0.114 Uiso 0.49(2) 1 calc PR F 2
C102 C 0.4691(3) 0.4923(5) -0.0077(3) 0.087(2) Uiso 1 1 d D . .
H10N H 0.4593 0.4362 -0.0145 0.104 Uiso 1 1 calc R F 1
H10O H 0.4468 0.5259 -0.0335 0.104 Uiso 1 1 calc R F 1
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
Cr1 F1 1.937(3) . ?
Cr1 F8 1.949(2) . ?
Cr1 O3 1.959(3) . ?
Cr1 O32 1.979(3) . ?
Cr1 O30 1.988(3) . ?
Cr1 O1 1.995(3) . ?
Cr2 F2 1.941(2) . ?
Cr2 F1 1.944(2) . ?
Cr2 O5 1.958(3) . ?
Cr2 O4 1.970(3) . ?
Cr2 O7 1.980(3) . ?
Cr2 O2 1.986(3) . ?
Cr3 F2 1.934(2) . ?
Cr3 F3 1.944(2) . ?
Cr3 O11 1.963(3) . ?
Cr3 O6 1.971(3) . ?
Cr3 O8 1.980(3) . ?
Cr3 O9 1.984(3) . ?
Cr4 F4 1.929(2) . ?
Cr4 F3 1.936(2) . ?
Cr4 O13 1.950(3) . ?
Cr4 O12 1.961(3) . ?
Cr4 O10 1.965(3) . ?
Cr4 O15 1.972(3) . ?
Cr5 F5 1.934(2) . ?
Cr5 O19 1.959(3) . ?
Cr5 F4 1.959(2) . ?
Cr5 O16 1.977(3) . ?
Cr5 O14 1.979(3) . ?
Cr5 O17 2.000(3) . ?
Cr6 F6 1.951(2) . ?
Cr6 F5 1.951(2) . ?
Cr6 O21 1.964(3) . ?
Cr6 O20 1.972(3) . ?
Cr6 O23 1.988(3) . ?
Cr6 O18 1.995(3) . ?
Cr7 F6 1.935(2) . ?
Cr7 F7 1.940(2) . ?
Cr7 O22 1.955(3) . ?
Cr7 O27 1.963(3) . ?
Cr7 O24 1.966(3) . ?
Cr7 O25 1.981(3) . ?
Cr8 F8 1.922(2) . ?
Cr8 F7 1.943(2) . ?
Cr8 O29 1.944(3) . ?
Cr8 O26 1.960(3) . ?
Cr8 O28 1.963(3) . ?
Cr8 O31 1.991(3) . ?
O1 C1 1.264(5) . ?
O2 C1 1.247(5) . ?
O3 C6 1.256(5) . ?
O4 C6 1.262(5) . ?
O5 C11 1.259(5) . ?
O6 C11 1.263(5) . ?
O7 C16 1.253(5) . ?
O8 C16 1.267(5) . ?
O9 C21 1.249(5) . ?
O10 C21 1.266(5) . ?
O11 C26 1.247(5) . ?
O12 C26 1.272(5) . ?
O13 C31 1.256(5) . ?
O14 C31 1.252(5) . ?
O15 C36 1.257(5) . ?
O16 C36 1.259(5) . ?
O17 C41 1.252(5) . ?
O18 C41 1.260(5) . ?
O19 C46 1.257(5) . ?
O20 C46 1.262(5) . ?
O21 C51 1.252(5) . ?
O22 C51 1.261(5) . ?
O23 C56 1.258(5) . ?
O24 C56 1.262(5) . ?
O25 C61 1.261(5) . ?
O26 C61 1.254(5) . ?
O27 C66 1.253(5) . ?
O28 C66 1.251(5) . ?
O29 C71 1.263(5) . ?
O30 C71 1.246(5) . ?
O31 C76 1.258(5) . ?
O32 C76 1.269(5) . ?
C1 C2 1.505(17) . ?
C1 C2A 1.557(17) . ?
C2 C5 1.504(12) . ?
C2 C3 1.515(12) . ?
C2 C4 1.560(11) . ?
C2A C3A 1.521(12) . ?
C2A C4A 1.522(12) . ?
C2A C5A 1.529(11) . ?
C6 C7 1.530(6) . ?
C7 C9 1.500(7) . ?
C7 C10 1.506(7) . ?
C7 C8 1.513(8) . ?
C11 C12 1.526(6) . ?
C12 C13 1.507(6) . ?
C12 C15 1.519(6) . ?
C12 C14 1.526(7) . ?
C16 C17A 1.52(2) . ?
C16 C17 1.53(2) . ?
C17 C19 1.523(12) . ?
C17 C20 1.530(12) . ?
C17 C18 1.532(12) . ?
C17A C18A 1.511(12) . ?
C17A C19A 1.516(12) . ?
C17A C20A 1.549(12) . ?
C21 C22 1.51(2) . ?
C21 C22A 1.53(2) . ?
C22 C23 1.502(12) . ?
C22 C25 1.520(12) . ?
C22 C24 1.533(12) . ?
C22A C25A 1.507(12) . ?
C22A C24A 1.536(12) . ?
C22A C23A 1.538(12) . ?
C26 C27 1.526(6) . ?
C27 C28 1.519(6) . ?
C27 C29 1.525(7) . ?
C27 C30 1.534(6) . ?
C31 C32A 1.51(3) . ?
C31 C32 1.52(3) . ?
C32 C34 1.511(12) . ?
C32 C33 1.522(12) . ?
C32 C35 1.535(12) . ?
C32A C34A 1.512(12) . ?
C32A C33A 1.518(12) . ?
C32A C35A 1.523(13) . ?
C36 C37 1.525(6) . ?
C37 C38 1.498(7) . ?
C37 C40 1.529(7) . ?
C37 C39 1.540(7) . ?
C41 C42 1.528(6) . ?
C42 C45 1.524(6) . ?
C42 C44 1.534(7) . ?
C42 C43 1.536(7) . ?
C46 C47 1.51(3) . ?
C46 C47A 1.53(3) . ?
C47 C49 1.487(12) . ?
C47 C48 1.511(12) . ?
C47 C50 1.586(12) . ?
C47A C49A 1.503(12) . ?
C47A C48A 1.519(12) . ?
C47A C50A 1.550(12) . ?
C51 C52 1.530(6) . ?
C52 C54 1.510(8) . ?
C52 C55 1.513(7) . ?
C52 C53 1.523(6) . ?
C56 C57 1.521(6) . ?
C57 C59 1.502(8) . ?
C57 C58 1.529(8) . ?
C57 C60 1.534(8) . ?
C61 C62 1.536(6) . ?
C62 C65 1.518(6) . ?
C62 C63 1.520(7) . ?
C62 C64 1.540(7) . ?
C66 C67 1.522(6) . ?
C67 C68 1.515(6) . ?
C67 C70 1.528(6) . ?
C67 C69 1.541(6) . ?
C71 C72 1.537(6) . ?
C72 C74 1.520(7) . ?
C72 C75 1.521(7) . ?
C72 C73 1.541(7) . ?
C76 C77 1.519(6) . ?
C77 C79 1.499(7) . ?
C77 C80 1.509(7) . ?
C77 C78 1.542(7) . ?
N1 C91 1.314(6) . ?
N1 C90 1.319(7) . ?
N2 C92 1.358(6) . ?
N2 C90 1.359(7) . ?
C91 C92 1.315(6) . ?
N3 C96 1.277(7) . ?
N3 C95 1.333(7) . ?
N4 C95 1.259(6) . ?
N4 C97 1.300(7) . ?
C96 C97 1.313(8) . ?
C100 C101 1.697(11) . ?
C101 C102 1.767(11) . ?
C103 C104 1.756(12) . ?
C104 C102 1.694(11) . ?
C102 C102 1.464(14) 3_665 ?
