#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100013.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_8100013
loop_
_publ_author_name
'Berndt, M.'
'Brüdgam, I.'
'Hartl, H.'
'Reißig, H.-U.'
_publ_section_title
;
Crystal structure of (1a SR,5b RS,7a SR,10a RS,10b SR,10c RS)-1a,5b,
6,7,7a,8,9,10,10b,10c-decahydro-10a H-cyclopenta[1,2]- phenanthro
[9,10-b]oxiren-10a-ol, C₁₇H₂₀O₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              49
_journal_page_last               50
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C34 H40 O4'
_chemical_formula_weight         512.66
_chemical_melting_point          382.5(5)
_chemical_name_common
;
(1aSR,5bRS,7aSR,10aRS,10bSR,10cRS)-1a,5b,6,7,7a,8,9,10,10b,10c-
Decahydro-10aH-cyclopenta[1,2]phenanthro[9,10-b]oxiren-10a-ol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.768(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6176(11)
_cell_length_b                   27.538(5)
_cell_length_c                   14.951(3)
_cell_measurement_temperature    153
_cell_volume                     2692.7(8)
_diffrn_ambient_temperature      153
_exptl_crystal_density_diffrn    1.265
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '382-383' was changed to '382.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.84332(17) -0.03618(4) 0.61195(7) 0.0387(2) Uani 1 4 e d . . .
C1a C 0.6506(2) -0.01533(5) 0.63244(9) 0.0309(3) Uani 1 4 e d . . .
H1a H 0.5251 -0.0331 0.6095 0.037 Uiso 1 4 e calc R . .
C1b C 0.6581(2) 0.00848(5) 0.72178(8) 0.0276(3) Uani 1 4 e d . . .
C2 C 0.5097(2) -0.00266(5) 0.77525(10) 0.0332(3) Uani 1 4 e d . . .
H2 H 0.4099 -0.0256 0.7553 0.040 Uiso 1 4 e calc R . .
C3 C 0.5090(2) 0.02016(6) 0.85820(10) 0.0373(3) Uani 1 4 e d . . .
H3 H 0.4087 0.0128 0.8934 0.045 Uiso 1 4 e calc R . .
C4 C 0.6590(2) 0.05382(6) 0.88761(9) 0.0357(3) Uani 1 4 e d . . .
H4 H 0.6616 0.0687 0.9436 0.043 Uiso 1 4 e calc R . .
C5 C 0.8066(2) 0.06567(5) 0.83394(9) 0.0314(3) Uani 1 4 e d . . .
H5 H 0.9058 0.0887 0.8545 0.038 Uiso 1 4 e calc R . .
C5a C 0.80845(19) 0.04371(5) 0.74999(8) 0.0267(2) Uani 1 4 e d . . .
C5b C 0.96730(19) 0.05547(5) 0.68929(8) 0.0277(3) Uani 1 4 e d . . .
H5b H 1.0721 0.0301 0.7000 0.033 Uiso 1 4 e calc R . .
C6 C 1.0781(2) 0.10420(6) 0.70887(9) 0.0343(3) Uani 1 4 e d . . .
H6A H 1.1282 0.1065 0.7732 0.041 Uiso 1 4 e calc R . .
H6B H 1.1951 0.1053 0.6770 0.041 Uiso 1 4 e calc R . .
C7 C 0.9399(2) 0.14742(5) 0.68021(9) 0.0331(3) Uani 1 4 e d . . .
H7A H 1.0159 0.1772 0.6945 0.040 Uiso 1 4 e calc R . .
H7B H 0.8259 0.1472 0.7141 0.040 Uiso 1 4 e calc R . .
C7a C 0.8578(2) 0.14620(5) 0.57869(9) 0.0291(3) Uani 1 4 e d . . .
H7a H 0.9698 0.1514 0.5437 0.035 Uiso 1 4 e calc R . .
C10b C 0.87810(19) 0.05326(5) 0.58724(8) 0.0268(2) Uani 1 4 e d . . .
H10b H 0.9952 0.0522 0.5543 0.032 Uiso 1 4 e calc R . .
C10c C 0.7599(2) 0.00693(5) 0.56440(8) 0.0304(3) Uani 1 4 e d . . .
H10c H 0.6987 0.0026 0.5010 0.037 Uiso 1 4 e calc R . .
C8 C 0.6885(2) 0.18393(5) 0.55183(11) 0.0376(3) Uani 1 4 e d . . .
H8A H 0.6858 0.1941 0.4895 0.045 Uiso 1 4 e calc R . .
H8B H 0.7101 0.2123 0.5907 0.045 Uiso 1 4 e calc R . .
C9 C 0.4867(2) 0.15809(5) 0.56366(13) 0.0422(4) Uani 1 4 e d . . .
H9A H 0.4298 0.1721 0.6139 0.051 Uiso 1 4 e calc R . .
H9B H 0.3873 0.1613 0.5092 0.051 Uiso 1 4 e calc R . .
C10a C 0.74934(19) 0.09787(4) 0.55122(8) 0.0243(2) Uani 1 4 e d . . .
C10 C 0.54036(19) 0.10433(5) 0.58237(9) 0.0267(2) Uani 1 4 e d . . .
H10A H 0.5487 0.0970 0.6463 0.032 Uiso 1 4 e calc R . .
H10B H 0.4388 0.0833 0.5483 0.032 Uiso 1 4 e calc R . .
O11 O 0.70297(15) 0.09419(4) 0.45408(6) 0.0325(2) Uani 1 4 e d . . .
H11 H 0.8005 0.1041 0.4314 0.049 Uiso 1 4 e calc R . .
O1B O -0.15776(17) 0.05329(4) 0.10773(7) 0.0402(3) Uani 1 4 e d . . .
C1aB C 0.0508(2) 0.07071(5) 0.11093(9) 0.0315(3) Uani 1 4 e d . . .
H1aB H 0.1587 0.0460 0.1181 0.038 Uiso 1 4 e calc R . .
C1bB C 0.08126(19) 0.11304(5) 0.05306(8) 0.0269(2) Uani 1 4 e d . . .
C2B C 0.2378(2) 0.11153(5) 0.00059(9) 0.0319(3) Uani 1 4 e d . . .
H2B H 0.3183 0.0838 0.0009 0.038 Uiso 1 4 e calc R . .
C3B C 0.2747(2) 0.15107(6) -0.05218(9) 0.0364(3) Uani 1 4 e d . . .
H3B H 0.3802 0.1501 -0.0867 0.044 Uiso 1 4 e calc R . .
C4B C 0.1535(2) 0.19192(6) -0.05292(9) 0.0377(3) Uani 1 4 e d . . .
H4B H 0.1752 0.2182 -0.0892 0.045 Uiso 1 4 e calc R . .
C5B C -0.0017(2) 0.19384(5) 0.00067(9) 0.0331(3) Uani 1 4 e d . . .
H5B H -0.0812 0.2217 0.0000 0.040 Uiso 1 4 e calc R . .
C5aB C -0.03984(19) 0.15485(5) 0.05510(8) 0.0262(2) Uani 1 4 e d . . .
C5bB C -0.20703(19) 0.15520(5) 0.11499(9) 0.0297(3) Uani 1 4 e d . . .
H5bB H -0.3232 0.1375 0.0817 0.036 Uiso 1 4 e calc R . .
C6B C -0.2884(2) 0.20537(6) 0.13655(10) 0.0371(3) Uani 1 4 e d . . .
H6C H -0.3194 0.2239 0.0809 0.045 Uiso 1 4 e calc R . .
H6D H -0.4145 0.2013 0.1614 0.045 Uiso 1 4 e calc R . .
C7B C -0.1367(2) 0.23361(5) 0.20345(10) 0.0359(3) Uani 1 4 e d . . .
H7C H -0.1959 0.2648 0.2151 0.043 Uiso 1 4 e calc R . .
H7D H -0.0144 0.2397 0.1767 0.043 Uiso 1 4 e calc R . .
C7aB C -0.0776(2) 0.20666(5) 0.29320(9) 0.0303(3) Uani 1 4 e d . . .
H7aB H -0.1949 0.2050 0.3259 0.036 Uiso 1 4 e calc R . .
C8B C 0.1052(2) 0.23049(6) 0.35276(10) 0.0380(3) Uani 1 4 e d . . .
H8C H 0.1064 0.2224 0.4160 0.046 Uiso 1 4 e calc R . .
H8D H 0.1002 0.2655 0.3462 0.046 Uiso 1 4 e calc R . .
C9B C 0.2947(2) 0.20958(6) 0.31815(10) 0.0393(3) Uani 1 4 e d . . .
H9C H 0.3985 0.2008 0.3686 0.047 Uiso 1 4 e calc R . .
H9D H 0.3521 0.2333 0.2812 0.047 Uiso 1 4 e calc R . .
C10B C 0.22158(19) 0.16415(5) 0.26129(9) 0.0291(3) Uani 1 4 e d . . .
H10C H 0.2260 0.1699 0.1976 0.035 Uiso 1 4 e calc R . .
H10D H 0.3068 0.1363 0.2809 0.035 Uiso 1 4 e calc R . .
C10aB C 0.00038(19) 0.15558(4) 0.27776(8) 0.0247(2) Uani 1 4 e d . . .
C10bB C -0.14324(18) 0.12722(5) 0.20521(8) 0.0266(2) Uani 1 4 e d . . .
H10bB H -0.2694 0.1216 0.2305 0.032 Uiso 1 4 e calc R . .
C10cB C -0.0594(2) 0.07778(5) 0.18819(9) 0.0317(3) Uani 1 4 e d . . .
H10cB H -0.0168 0.0574 0.2415 0.038 Uiso 1 4 e calc R . .
O11B O 0.00672(16) 0.13133(4) 0.36425(6) 0.0322(2) Uani 1 4 e d . . .
H11B H 0.0725 0.1061 0.3642 0.048 Uiso 1 4 e calc R . .
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
O1 C1a 1.4729(17) . ?
O1 C10c 1.4491(16) . ?
C1a C1b 1.4819(18) . ?
C1a C10c 1.4688(19) . ?
C1b C2 1.3919(18) . ?
C1b C5a 1.4074(18) . ?
C2 C3 1.391(2) . ?
C3 C4 1.380(2) . ?
C4 C5 1.3940(18) . ?
C5 C5a 1.3949(17) . ?
C5a C5b 1.5245(17) . ?
C5b C6 1.5358(19) . ?
C5b C10b 1.5510(17) . ?
C6 C7 1.522(2) . ?
C7 C7a 1.5324(19) . ?
C7a C8 1.536(2) . ?
C7a C10a 1.5381(17) . ?
C8 C9 1.547(2) . ?
C9 C10 1.5380(19) . ?
C10 C10a 1.5354(17) . ?
C10a C10b 1.5445(17) . ?
C10a O11 1.4415(14) . ?
C10b C10c 1.5083(19) . ?
O1B C1aB 1.4551(17) . ?
O1B C10cB 1.4446(16) . ?
C1aB C1bB 1.4837(18) . ?
C1aB C10cB 1.4701(19) . ?
C1bB C2B 1.3924(18) . ?
C1bB C5aB 1.4058(18) . ?
C2B C3B 1.388(2) . ?
C3B C4B 1.381(2) . ?
C4B C5B 1.3933(18) . ?
C5B C5aB 1.396(2) . ?
C5aB C5bB 1.5258(17) . ?
C5bB C6B 1.535(2) . ?
C5bB C10bB 1.5548(17) . ?
C6B C7B 1.519(2) . ?
C7B C7aB 1.5312(19) . ?
C7aB C8B 1.536(2) . ?
C7aB C10aB 1.5279(18) . ?
C8B C9B 1.540(2) . ?
C9B C10B 1.548(2) . ?
C10B C10aB 1.5392(17) . ?
C10aB C10bB 1.5412(18) . ?
C10aB O11B 1.4503(14) . ?
C10bB C10cB 1.5065(19) . ?
