#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100623.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_8100623
loop_
_publ_author_name
'Mizuguchi, Jin'
'Mochizuki, Misato'
_publ_section_title
;
Crystal structure of aquamagnesiumphthalocyanine pyridine (2/3), 2
(C₃₂H₁₆N₈)Mg(H₂O) · 3C₅H₅N
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              244
_journal_page_last               246
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C79 H51 N19 Mg2 O2 '
_chemical_formula_structural     '2(C32 H16 N8 Mg)H2 O . 3C5 H5 N'
_chemical_formula_sum            'C79 H51 Mg2 N19 O2'
_chemical_formula_weight         1379.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.96(5)
_cell_angle_beta                 112.59(4)
_cell_angle_gamma                104.01(5)
_cell_formula_units_Z            2
_cell_length_a                   13.586(8)
_cell_length_b                   15.640(9)
_cell_length_c                   17.667(10)
_cell_measurement_temperature    223.2
_cell_volume                     3144(3)
_exptl_crystal_density_diffrn    1.339
_cod_original_formula_sum        'C79 H51 N19 Mg2 O2 '
_cod_database_code               8100623
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.78493(8) 0.38513(7) 0.30082(6) 0.0239(2) Uani 1.00 d . . .
Mg2 Mg 0.70044(8) 0.61540(7) 0.20140(6) 0.0239(2) Uani 1.00 d . . .
O1 O 0.8156(2) 0.3053(1) 0.3754(1) 0.0302(5) Uani 1.00 d . . .
O2 O 0.6818(2) 0.6989(1) 0.1289(1) 0.0286(5) Uani 1.00 d . . .
N1 N 0.7662(2) 0.3020(2) 0.1858(2) 0.0275(6) Uani 1.00 d . . .
N2 N 0.9467(2) 0.4604(2) 0.3284(2) 0.0249(6) Uani 1.00 d . . .
N3 N 0.7921(2) 0.5027(2) 0.3843(2) 0.0245(6) Uani 1.00 d . . .
N4 N 0.6112(2) 0.3448(2) 0.2405(2) 0.0259(6) Uani 1.00 d . . .
N5 N 0.9651(2) 0.3529(2) 0.2162(2) 0.0277(6) Uani 1.00 d . . .
N6 N 0.9966(2) 0.5901(2) 0.4589(2) 0.0248(6) Uani 1.00 d . . .
N7 N 0.5909(2) 0.4554(2) 0.3489(2) 0.0257(6) Uani 1.00 d . . .
N8 N 0.5615(2) 0.2119(2) 0.1129(2) 0.0299(6) Uani 1.00 d . . .
N9 N 0.6955(2) 0.4971(2) 0.1201(1) 0.0236(6) Uani 1.00 d . . .
N10 N 0.8734(2) 0.6544(2) 0.2670(2) 0.0259(6) Uani 1.00 d . . .
N11 N 0.7142(2) 0.6959(2) 0.3162(2) 0.0254(6) Uani 1.00 d . . .
N12 N 0.5362(2) 0.5391(2) 0.1688(2) 0.0235(6) Uani 1.00 d . . .
N13 N 0.8969(2) 0.5473(2) 0.1575(2) 0.0267(6) Uani 1.00 d . . .
N14 N 0.9187(2) 0.7846(2) 0.3950(2) 0.0270(6) Uani 1.00 d . . .
N15 N 0.5123(2) 0.6457(2) 0.2782(2) 0.0273(6) Uani 1.00 d . . .
N16 N 0.4911(2) 0.4082(2) 0.0417(2) 0.0245(6) Uani 1.00 d . . .
N17 N 0.7734(2) 0.1180(2) 0.3102(2) 0.0434(8) Uani 1.00 d . . .
N18 N 0.3377(3) 0.0222(3) 0.2630(2) 0.061(1) Uani 1.00 d . . .
N19 N 0.8548(2) 0.8528(2) 0.1503(2) 0.0446(8) Uani 1.00 d . . .
C1 C 0.6686(2) 0.2299(2) 0.1226(2) 0.0249(7) Uani 1.00 d . . .
C2 C 0.6952(3) 0.1697(2) 0.0627(2) 0.0295(7) Uani 1.00 d . . .
C3 C 0.6285(3) 0.0882(2) -0.0102(2) 0.0351(8) Uani 1.00 d . . .
C4 C 0.6810(3) 0.0500(2) -0.0545(2) 0.0427(9) Uani 1.00 d . . .
C5 C 0.7982(3) 0.0936(2) -0.0267(2) 0.0422(9) Uani 1.00 d . . .
C6 C 0.8660(3) 0.1745(2) 0.0466(2) 0.0371(8) Uani 1.00 d . . .
C7 C 0.8132(3) 0.2127(2) 0.0917(2) 0.0302(8) Uani 1.00 d . . .
C8 C 0.8556(2) 0.2952(2) 0.1700(2) 0.0262(7) Uani 1.00 d . . .
C9 C 1.0062(2) 0.4285(2) 0.2888(2) 0.0252(7) Uani 1.00 d . . .
C10 C 1.1263(2) 0.4882(2) 0.3382(2) 0.0264(7) Uani 1.00 d . . .
C11 C 1.2195(2) 0.4836(2) 0.3252(2) 0.0299(8) Uani 1.00 d . . .
C12 C 1.3255(3) 0.5517(2) 0.3850(2) 0.0373(9) Uani 1.00 d . . .
C13 C 1.3382(3) 0.6211(3) 0.4564(2) 0.0381(9) Uani 1.00 d . . .
C14 C 1.2452(3) 0.6255(2) 0.4696(2) 0.0325(8) Uani 1.00 d . . .
C15 C 1.1381(2) 0.5580(2) 0.4099(2) 0.0249(7) Uani 1.00 d . . .
C16 C 1.0214(2) 0.5379(2) 0.4012(2) 0.0243(7) Uani 1.00 d . . .
C17 C 0.8899(2) 0.5732(2) 0.4491(2) 0.0250(7) Uani 1.00 d . . .
C18 C 0.8617(2) 0.6302(2) 0.5107(2) 0.0249(7) Uani 1.00 d . . .
C19 C 0.9266(3) 0.7068(2) 0.5891(2) 0.0303(8) Uani 1.00 d . . .
C20 C 0.8696(3) 0.7433(2) 0.6303(2) 0.0351(8) Uani 1.00 d . . .
C21 C 0.7510(3) 0.7044(2) 0.5954(2) 0.0336(8) Uani 1.00 d . . .
C22 C 0.6857(2) 0.6278(2) 0.5188(2) 0.0288(7) Uani 1.00 d . . .
C23 C 0.7428(2) 0.5906(2) 0.4770(2) 0.0258(7) Uani 1.00 d . . .
C24 C 0.7004(2) 0.5102(2) 0.3970(2) 0.0243(7) Uani 1.00 d . . .
C25 C 0.5504(2) 0.3802(2) 0.2764(2) 0.0266(7) Uani 1.00 d . . .
C26 C 0.4292(2) 0.3214(2) 0.2238(2) 0.0257(7) Uani 1.00 d . . .
C27 C 0.3334(3) 0.3241(2) 0.2342(2) 0.0318(8) Uani 1.00 d . . .
C28 C 0.2289(3) 0.2562(3) 0.1733(2) 0.0400(9) Uani 1.00 d . . .
C29 C 0.2183(3) 0.1871(3) 0.1014(2) 0.0406(9) Uani 1.00 d . . .
C30 C 0.3144(3) 0.1834(2) 0.0917(2) 0.0366(8) Uani 1.00 d . . .
C31 C 0.4198(2) 0.2505(2) 0.1538(2) 0.0274(7) Uani 1.00 d . . .
C32 C 0.5366(3) 0.2677(2) 0.1663(2) 0.0287(7) Uani 1.00 d . . .
C33 C 0.5997(2) 0.4258(2) 0.0546(2) 0.0231(7) Uani 1.00 d . . .
C34 C 0.6300(2) 0.3672(2) -0.0040(2) 0.0254(7) Uani 1.00 d . . .
C35 C 0.5676(3) 0.2881(2) -0.0798(2) 0.0302(8) Uani 1.00 d . . .
C36 C 0.6263(3) 0.2526(2) -0.1208(2) 0.0338(8) Uani 1.00 d . . .
C37 C 0.7448(3) 0.2954(2) -0.0861(2) 0.0334(8) Uani 1.00 d . . .
C38 C 0.8078(3) 0.3729(2) -0.0102(2) 0.0302(8) Uani 1.00 d . . .
C39 C 0.7487(2) 0.4087(2) 0.0304(2) 0.0246(7) Uani 1.00 d . . .
C40 C 0.7878(2) 0.4901(2) 0.1085(2) 0.0232(7) Uani 1.00 d . . .
C41 C 0.9350(2) 0.6222(2) 0.2298(2) 0.0256(7) Uani 1.00 d . . .
C42 C 1.0543(2) 0.6844(2) 0.2798(2) 0.0266(7) Uani 1.00 d . . .
C43 C 1.1490(3) 0.6854(2) 0.2659(2) 0.0321(8) Uani 1.00 d . . .
C44 C 1.2516(3) 0.7579(3) 0.3248(2) 0.0404(9) Uani 1.00 d . . .
C45 C 1.2609(3) 0.8278(3) 0.3942(2) 0.0427(9) Uani 1.00 d . . .
C46 C 1.1664(3) 0.8272(2) 0.4080(2) 0.0336(8) Uani 1.00 d . . .
C47 C 1.0626(2) 0.7547(2) 0.3499(2) 0.0279(7) Uani 1.00 d . . .
C48 C 0.9460(2) 0.7324(2) 0.3400(2) 0.0258(7) Uani 1.00 d . . .
C49 C 0.8110(2) 0.7647(2) 0.3834(2) 0.0260(7) Uani 1.00 d . . .
C50 C 0.7815(3) 0.8199(2) 0.4447(2) 0.0289(7) Uani 1.00 d . . .
C51 C 0.8458(3) 0.8971(2) 0.5222(2) 0.0373(9) Uani 1.00 d . . .
C52 C 0.7866(3) 0.9323(2) 0.5627(2) 0.0427(9) Uani 1.00 d . . .
C53 C 0.6682(3) 0.8920(2) 0.5275(2) 0.0439(9) Uani 1.00 d . . .
C54 C 0.6050(3) 0.8154(2) 0.4515(2) 0.0363(8) Uani 1.00 d . . .
C55 C 0.6629(3) 0.7789(2) 0.4096(2) 0.0278(7) Uani 1.00 d . . .
C56 C 0.6228(2) 0.7009(2) 0.3288(2) 0.0245(7) Uani 1.00 d . . .
C57 C 0.4743(2) 0.5725(2) 0.2058(2) 0.0253(7) Uani 1.00 d . . .
C58 C 0.3541(2) 0.5132(2) 0.1526(2) 0.0266(7) Uani 1.00 d . . .
C59 C 0.2583(3) 0.5177(2) 0.1622(2) 0.0324(8) Uani 1.00 d . . .
C60 C 0.1538(3) 0.4501(3) 0.1014(2) 0.0394(9) Uani 1.00 d . . .
C61 C 0.1432(3) 0.3789(3) 0.0324(2) 0.0387(9) Uani 1.00 d . . .
C62 C 0.2396(3) 0.3734(2) 0.0229(2) 0.0323(8) Uani 1.00 d . . .
C63 C 0.3448(2) 0.4418(2) 0.0836(2) 0.0266(7) Uani 1.00 d . . .
C64 C 0.4629(2) 0.4616(2) 0.0962(2) 0.0236(7) Uani 1.00 d . . .
C65 C 0.6802(3) 0.0575(3) 0.2371(2) 0.047(1) Uani 1.00 d . . .
C66 C 0.6447(3) -0.0384(3) 0.2152(2) 0.048(1) Uani 1.00 d . . .
C67 C 0.7089(3) -0.0752(2) 0.2712(3) 0.051(1) Uani 1.00 d . . .
C68 C 0.8064(3) -0.0144(3) 0.3460(2) 0.0482(10) Uani 1.00 d . . .
C69 C 0.8354(3) 0.0814(3) 0.3635(2) 0.0466(10) Uani 1.00 d . . .
C70 C 0.4016(4) -0.0251(3) 0.2994(3) 0.074(1) Uani 1.00 d . . .
C71 C 0.5185(4) 0.0179(4) 0.3581(3) 0.079(1) Uani 1.00 d . . .
C72 C 0.5688(4) 0.1115(4) 0.3759(3) 0.072(1) Uani 1.00 d . . .
C73 C 0.5054(4) 0.1577(3) 0.3376(3) 0.055(1) Uani 1.00 d . . .
C74 C 0.3935(3) 0.1115(3) 0.2838(3) 0.055(1) Uani 1.00 d . . .
C75 C 0.9550(3) 0.8422(3) 0.1730(3) 0.052(1) Uani 1.00 d . . .
C76 C 1.0521(3) 0.9079(3) 0.1867(3) 0.064(1) Uani 1.00 d . . .
C77 C 1.0495(4) 0.9913(3) 0.1796(3) 0.072(1) Uani 1.00 d . . .
C78 C 0.9497(4) 1.0067(3) 0.1570(3) 0.069(1) Uani 1.00 d . . .
C79 C 0.8537(3) 0.9360(3) 0.1428(3) 0.055(1) Uani 1.00 d . . .
H1 H 0.5485 0.0599 -0.0299 0.0426 Uiso 1.00 calc . . .
H2 H 0.6370 -0.0066 -0.1041 0.0506 Uiso 1.00 calc . . .
H3 H 0.8315 0.0660 -0.0592 0.0509 Uiso 1.00 calc . . .
H4 H 0.9456 0.2031 0.0657 0.0450 Uiso 1.00 calc . . .
H5 H 1.2109 0.4357 0.2766 0.0368 Uiso 1.00 calc . . .
H6 H 1.3908 0.5505 0.3772 0.0453 Uiso 1.00 calc . . .
H7 H 1.4123 0.6660 0.4966 0.0459 Uiso 1.00 calc . . .
H8 H 1.2539 0.6732 0.5178 0.0407 Uiso 1.00 calc . . .
H9 H 1.0096 0.7328 0.6146 0.0283 Uiso 1.00 calc . . .
H10 H 0.9141 0.7916 0.6866 0.0397 Uiso 1.00 calc . . .
H11 H 0.7169 0.7369 0.6257 0.0711 Uiso 1.00 calc . . .
H12 H 0.5965 0.5923 0.4918 0.0762 Uiso 1.00 calc . . .
H13 H 0.3399 0.3714 0.2818 0.0376 Uiso 1.00 calc . . .
H14 H 0.1630 0.2559 0.1802 0.0481 Uiso 1.00 calc . . .
H15 H 0.1440 0.1411 0.0595 0.0498 Uiso 1.00 calc . . .
H16 H 0.3074 0.1365 0.0430 0.0443 Uiso 1.00 calc . . .
H17 H 0.4827 0.2585 -0.1066 0.0305 Uiso 1.00 calc . . .
H18 H 0.5813 0.1952 -0.1763 0.0295 Uiso 1.00 calc . . .
H19 H 0.7792 0.2639 -0.1166 0.0461 Uiso 1.00 calc . . .
H20 H 0.8849 0.4040 0.0175 0.0284 Uiso 1.00 calc . . .
H21 H 1.1425 0.6386 0.2183 0.0392 Uiso 1.00 calc . . .
H22 H 1.3177 0.7593 0.3179 0.0478 Uiso 1.00 calc . . .
H23 H 1.3329 0.8772 0.4324 0.0498 Uiso 1.00 calc . . .
H24 H 1.1727 0.8750 0.4555 0.0396 Uiso 1.00 calc . . .
H25 H 0.9267 0.9248 0.5469 0.0451 Uiso 1.00 calc . . .
H26 H 0.8277 0.9853 0.6160 0.0511 Uiso 1.00 calc . . .
H27 H 0.6310 0.9182 0.5568 0.0536 Uiso 1.00 calc . . .
H28 H 0.5242 0.7880 0.4276 0.0435 Uiso 1.00 calc . . .
H29 H 0.2672 0.5682 0.2111 0.0338 Uiso 1.00 calc . . .
H30 H 0.0867 0.4522 0.1060 0.0470 Uiso 1.00 calc . . .
H31 H 0.0699 0.3325 -0.0086 0.0461 Uiso 1.00 calc . . .
H32 H 0.2325 0.3239 -0.0239 0.0379 Uiso 1.00 calc . . .
H33 H 0.8911 0.3525 0.4500 0.0499 Uiso 1.00 calc . . .
H34 H 0.7957 0.2532 0.3446 0.0499 Uiso 1.00 calc . . .
H35 H 0.7402 0.7528 0.1458 0.0499 Uiso 1.00 calc . . .
H36 H 0.6079 0.6507 0.0547 0.0499 Uiso 1.00 calc . . .
H37 H 0.6357 0.0819 0.1976 0.0534 Uiso 1.00 calc . . .
H38 H 0.5771 -0.0790 0.1626 0.0562 Uiso 1.00 calc . . .
H39 H 0.6852 -0.1413 0.2576 0.0610 Uiso 1.00 calc . . .
H40 H 0.8528 -0.0387 0.3843 0.0571 Uiso 1.00 calc . . .
H41 H 0.9020 0.1234 0.4162 0.0548 Uiso 1.00 calc . . .
H42 H 0.3600 -0.0918 0.2808 0.0984 Uiso 1.00 calc . . .
H43 H 0.5601 -0.0184 0.3845 0.0921 Uiso 1.00 calc . . .
H44 H 0.6515 0.1429 0.4169 0.0879 Uiso 1.00 calc . . .
H45 H 0.5391 0.2233 0.3494 0.0991 Uiso 1.00 calc . . .
H46 H 0.3466 0.1448 0.2562 0.0662 Uiso 1.00 calc . . .
H47 H 0.9585 0.7837 0.1793 0.0627 Uiso 1.00 calc . . .
H48 H 1.1213 0.8960 0.2025 0.0782 Uiso 1.00 calc . . .
H49 H 1.1179 1.0392 0.1907 0.0841 Uiso 1.00 calc . . .
H50 H 0.9458 1.0648 0.1506 0.0818 Uiso 1.00 calc . . .
H51 H 0.7834 0.9461 0.1269 0.0648 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
MG1 O1 2.008(2) . . yes
MG1 N1 2.035(3) . . yes
MG1 N2 2.030(3) . . yes
MG1 N3 2.038(3) . . yes
MG1 N4 2.037(3) . . yes
MG2 O2 2.018(2) . . yes
MG2 N9 2.041(3) . . yes
MG2 N10 2.033(3) . . yes
MG2 N11 2.046(3) . . yes
MG2 N12 2.038(3) . . yes
O1 H33 1.222 . . no
O1 H34 0.784 . . no
O2 H35 0.900 . . no
O2 H36 1.214 . . no
N1 C1 1.361(4) . . yes
N1 C8 1.369(4) . . yes
N2 C9 1.365(4) . . yes
N2 C16 1.363(4) . . yes
N3 C17 1.360(4) . . yes
N3 C24 1.374(4) . . yes
N4 C25 1.364(4) . . yes
N4 C32 1.370(4) . . yes
N5 C8 1.334(4) . . yes
N5 C9 1.343(4) . . yes
N6 C16 1.357(4) . . yes
N6 C17 1.343(4) . . yes
N7 C24 1.325(4) . . yes
N7 C25 1.340(4) . . yes
N8 C1 1.347(4) . . yes
N8 C32 1.335(4) . . yes
N9 C33 1.355(3) . . yes
N9 C40 1.371(4) . . yes
N10 C41 1.365(4) . . yes
N10 C48 1.363(4) . . yes
N11 C49 1.356(4) . . yes
N11 C56 1.359(4) . . yes
N12 C57 1.375(4) . . yes
N12 C64 1.357(3) . . yes
N13 C40 1.331(4) . . yes
N13 C41 1.341(4) . . yes
N14 C48 1.349(4) . . yes
N14 C49 1.341(4) . . yes
N15 C56 1.339(4) . . yes
N15 C57 1.327(4) . . yes
N16 C33 1.350(4) . . yes
N16 C64 1.359(4) . . yes
N17 C65 1.335(4) . . yes
N17 C69 1.338(4) . . yes
N18 C70 1.346(6) . . yes
N18 C74 1.304(5) . . yes
N19 C75 1.327(5) . . yes
N19 C79 1.340(5) . . yes
C1 C2 1.466(4) . . yes
C2 C3 1.383(4) . . yes
C2 C7 1.406(4) . . yes
C3 C4 1.381(5) . . yes
C3 H1 0.951 . . no
C4 C5 1.401(5) . . yes
C4 H2 0.951 . . no
C5 C6 1.382(4) . . yes
C5 H3 0.952 . . no
C6 C7 1.393(4) . . yes
C6 H4 0.949 . . no
C7 C8 1.463(4) . . yes
C9 C10 1.449(4) . . yes
C10 C11 1.386(4) . . yes
C10 C15 1.401(4) . . yes
C11 C12 1.381(4) . . yes
C11 H5 0.951 . . no
C12 C13 1.388(5) . . yes
C12 H6 0.952 . . no
C13 C14 1.385(4) . . yes
C13 H7 0.947 . . no
C14 C15 1.386(4) . . yes
C14 H8 0.944 . . no
C15 C16 1.479(4) . . yes
C17 C18 1.475(4) . . yes
C18 C19 1.392(4) . . yes
C18 C23 1.400(4) . . yes
C19 C20 1.385(4) . . yes
C19 H9 0.973 . . no
C20 C21 1.393(4) . . yes
C20 H10 0.951 . . no
C21 C22 1.375(4) . . yes
C21 H11 0.970 . . no
C22 C23 1.397(4) . . yes
C22 H12 1.056 . . no
C23 C24 1.462(4) . . yes
C25 C26 1.459(4) . . yes
C26 C27 1.392(4) . . yes
C26 C31 1.404(4) . . yes
C27 C28 1.372(4) . . yes
C27 H13 0.946 . . no
C28 C29 1.403(5) . . yes
C28 H14 0.948 . . no
C29 C30 1.393(5) . . yes
C29 H15 0.959 . . no
C30 C31 1.380(4) . . yes
C30 H16 0.953 . . no
C31 C32 1.462(4) . . yes
C33 C34 1.471(4) . . yes
C34 C35 1.385(4) . . yes
C34 C39 1.398(4) . . yes
C35 C36 1.396(4) . . yes
C35 H17 0.997 . . no
C36 C37 1.397(4) . . yes
C36 H18 1.010 . . no
C37 C38 1.374(4) . . yes
C37 H19 0.969 . . no
C38 C39 1.396(4) . . yes
C38 H20 0.909 . . no
C39 C40 1.460(4) . . yes
C41 C42 1.451(4) . . yes
C42 C43 1.397(4) . . yes
C42 C47 1.406(4) . . yes
C43 C44 1.379(4) . . yes
C43 H21 0.942 . . no
C44 C45 1.389(5) . . yes
C44 H22 0.947 . . no
C45 C46 1.395(5) . . yes
C45 H23 0.950 . . no
C46 C47 1.385(4) . . yes
C46 H24 0.950 . . no
C47 C48 1.467(4) . . yes
C49 C50 1.470(4) . . yes
C50 C51 1.387(4) . . yes
C50 C55 1.395(4) . . yes
C51 C52 1.394(5) . . yes
C51 H25 0.950 . . no
C52 C53 1.392(5) . . yes
C52 H26 0.953 . . no
C53 C54 1.368(4) . . yes
C53 H27 0.946 . . no
C54 C55 1.402(4) . . yes
C54 H28 0.949 . . no
C55 C56 1.458(4) . . yes
C57 C58 1.452(4) . . yes
C58 C59 1.392(4) . . yes
C58 C63 1.397(4) . . yes
C59 C60 1.371(4) . . yes
C59 H29 0.975 . . no
C60 C61 1.389(5) . . yes
C60 H30 0.953 . . no
C61 C62 1.402(4) . . yes
C61 H31 0.950 . . no
C62 C63 1.380(4) . . yes
C62 H32 0.953 . . no
C63 C64 1.476(4) . . yes
C65 C66 1.371(5) . . yes
C65 H37 0.951 . . no
C66 C67 1.381(5) . . yes
C66 H38 0.952 . . no
C67 C68 1.373(5) . . yes
C67 H39 0.948 . . no
C68 C69 1.381(5) . . yes
C68 H40 0.951 . . no
C69 H41 0.953 . . no
C70 C71 1.398(6) . . yes
C70 H42 0.966 . . no
C71 C72 1.361(7) . . yes
C71 H43 0.965 . . no
C72 C73 1.340(6) . . yes
C72 H44 0.988 . . no
C73 C74 1.336(5) . . yes
C73 H45 0.953 . . no
C74 H46 0.975 . . no
C75 C76 1.357(6) . . yes
C75 H47 0.956 . . no
C76 C77 1.345(7) . . yes
C76 H48 0.950 . . no
C77 C78 1.357(7) . . yes
C77 H49 0.960 . . no
C78 C79 1.383(6) . . yes
C78 H50 0.952 . . no
C79 H51 0.950 . . no
