#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:21:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010861.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_7010861
loop_
_publ_author_name
'Christoph Frenzel'
'Fernando Somoza Jr.'
'Steffen Blaurock'
'Evamarie Hey-Hawkins'
_publ_section_title
;
 Syntheses and solid-state structures of
 [{K(THF)2(PHTipp)K(THF)(μ-THF)(PHTipp)}x]2 and [Rb(THF)(PHTipp)]x
 (Tipp = 2,4,6-Pri3C6H2)
;
_journal_issue                   20
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3115
_journal_page_last               3118
_journal_paper_doi               10.1039/b104576h
_journal_year                    2001
_chemical_formula_sum            'C46 H80 K2 O4 P2'
_chemical_formula_weight         837.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.202(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.9726(10)
_cell_length_b                   11.5969(3)
_cell_length_c                   28.4498(9)
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      1.56
_cell_volume                     10440.2(5)
_computing_cell_refinement       'SAINT (AXS-Bruker)'
_computing_data_collection       'SMART (AXS-Bruker)'
_computing_data_reduction        'SAINT (AXS-Bruker)'
_computing_molecular_graphics    'XP (AXS-Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD-Diffractometer (AXS-Bruker)'
_diffrn_measurement_method       omega-scans
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20635
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.8969
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8443
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.270
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0000P)²+32.1969P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                5549
_reflns_number_total             8443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104576h.txt
_cod_data_source_block           c268
_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      C2/c
_cod_database_code               7010861
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'
'-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.05130(3) 0.77348(9) 0.32733(4) 0.0724(3) Uani 1 1 d . . .
K2 K 0.14208(4) 0.27170(9) 0.37476(4) 0.0858(3) Uani 1 1 d . . .
P1 P 0.11037(4) 1.00627(11) 0.34240(5) 0.0696(3) Uani 1 1 d . . .
H1 H 0.1466 0.9573 0.3766 0.084 Uiso 1 1 calc R . .
P2 P 0.09282(4) 0.51438(11) 0.36594(5) 0.0749(4) Uani 1 1 d . A .
H2 H 0.0551 0.4635 0.3540 0.090 Uiso 1 1 calc R . .
O1 O 0.03440(9) 0.7168(2) 0.22330(11) 0.0712(8) Uani 1 1 d D . .
O2 O 0.03965(19) 0.8207(4) 0.41186(17) 0.154(2) Uani 1 1 d D B .
O3 O 0.19226(15) 0.3235(3) 0.32868(18) 0.1276(15) Uani 1 1 d D A .
O4 O 0.19009(13) 0.2303(3) 0.47467(14) 0.1064(12) Uani 1 1 d D A .
C1 C 0.12546(13) 1.0077(4) 0.28810(16) 0.0620(11) Uani 1 1 d . . .
C2 C 0.16011(14) 0.9435(4) 0.28709(18) 0.0717(12) Uani 1 1 d . B .
C3 C 0.16734(15) 0.9441(4) 0.2432(2) 0.0839(14) Uani 1 1 d . . .
H3 H 0.1905 0.9017 0.2438 0.101 Uiso 1 1 calc R B .
C4 C 0.14273(17) 1.0032(5) 0.1981(2) 0.0844(14) Uani 1 1 d . B .
C5 C 0.10964(16) 1.0681(4) 0.19942(18) 0.0818(14) Uani 1 1 d . . .
H5 H 0.0926 1.1111 0.1699 0.098 Uiso 1 1 calc R B .
C6 C 0.10071(14) 1.0720(4) 0.24286(17) 0.0672(12) Uani 1 1 d . B .
C7 C 0.19012(16) 0.8741(5) 0.3342(2) 0.0896(16) Uani 1 1 d . . .
H7 H 0.1732 0.8435 0.3519 0.108 Uiso 1 1 calc R B .
C8 C 0.2117(2) 0.7711(6) 0.3217(3) 0.168(3) Uani 1 1 d . B .
H8A H 0.1904 0.7208 0.2971 0.251 Uiso 1 1 calc R . .
H8B H 0.2281 0.7287 0.3533 0.251 Uiso 1 1 calc R . .
H8C H 0.2303 0.7987 0.3067 0.251 Uiso 1 1 calc R . .
C9 C 0.22385(18) 0.9528(6) 0.3727(2) 0.141(3) Uani 1 1 d . B .
H9A H 0.2104 1.0175 0.3812 0.211 Uiso 1 1 calc R . .
H9B H 0.2421 0.9809 0.3573 0.211 Uiso 1 1 calc R . .
H9C H 0.2406 0.9099 0.4041 0.211 Uiso 1 1 calc R . .
C10 C 0.1501(2) 0.9970(6) 0.1493(2) 0.116(2) Uani 1 1 d . . .
H10 H 0.1733 0.9400 0.1589 0.140 Uiso 1 1 calc R B .
C11 C 0.1153(2) 0.9393(8) 0.1057(3) 0.169(3) Uani 1 1 d . B .
H11A H 0.1062 0.8719 0.1185 0.254 Uiso 1 1 calc R . .
H11B H 0.1250 0.9159 0.0799 0.254 Uiso 1 1 calc R . .
H11C H 0.0917 0.9923 0.0901 0.254 Uiso 1 1 calc R . .
C12 C 0.1694(3) 1.1019(6) 0.1397(3) 0.166(3) Uani 1 1 d . B .
H12A H 0.1921 1.1276 0.1720 0.250 Uiso 1 1 calc R . .
H12B H 0.1482 1.1620 0.1262 0.250 Uiso 1 1 calc R . .
H12C H 0.1807 1.0851 0.1147 0.250 Uiso 1 1 calc R . .
C13 C 0.06278(16) 1.1415(4) 0.23913(19) 0.0828(14) Uani 1 1 d . . .
H13 H 0.0622 1.1379 0.2736 0.099 Uiso 1 1 calc R B .
C14 C 0.0668(2) 1.2689(5) 0.2276(3) 0.130(2) Uani 1 1 d . B .
H14A H 0.0422 1.3107 0.2256 0.195 Uiso 1 1 calc R . .
H14B H 0.0689 1.2754 0.1947 0.195 Uiso 1 1 calc R . .
H14C H 0.0920 1.3011 0.2551 0.195 Uiso 1 1 calc R . .
C15 C 0.02130(17) 1.0920(6) 0.2000(3) 0.136(3) Uani 1 1 d . B .
H15A H -0.0019 1.1390 0.1992 0.205 Uiso 1 1 calc R . .
H15B H 0.0181 1.0138 0.2099 0.205 Uiso 1 1 calc R . .
H15C H 0.0212 1.0914 0.1658 0.205 Uiso 1 1 calc R . .
C16 C 0.10702(12) 0.5186(3) 0.43577(15) 0.0580(10) Uani 1 1 d . . .
C17 C 0.08650(14) 0.4495(4) 0.45909(17) 0.0688(12) Uani 1 1 d . A .
C18 C 0.09797(15) 0.4572(4) 0.51249(19) 0.0773(13) Uani 1 1 d . . .
H18 H 0.0834 0.4121 0.5270 0.093 Uiso 1 1 calc R A .
C19 C 0.13054(15) 0.5299(4) 0.54520(17) 0.0716(12) Uani 1 1 d . A .
C20 C 0.15035(13) 0.5962(4) 0.52246(17) 0.0652(11) Uani 1 1 d . . .
H20 H 0.1720 0.6462 0.5435 0.078 Uiso 1 1 calc R A .
C21 C 0.13988(12) 0.5928(4) 0.46969(16) 0.0602(11) Uani 1 1 d . A .
C22 C 0.05084(17) 0.3662(5) 0.4274(2) 0.0939(17) Uani 1 1 d . . .
H22 H 0.0486 0.3673 0.3915 0.113 Uiso 1 1 calc R A .
C23 C 0.0598(2) 0.2445(5) 0.4458(3) 0.156(3) Uani 1 1 d . A .
H23A H 0.0872 0.2218 0.4478 0.234 Uiso 1 1 calc R . .
H23B H 0.0382 0.1944 0.4216 0.234 Uiso 1 1 calc R . .
H23C H 0.0600 0.2380 0.4799 0.234 Uiso 1 1 calc R . .
C24 C 0.00887(17) 0.4047(6) 0.4241(3) 0.148(3) Uani 1 1 d . A .
H24A H 0.0037 0.4838 0.4120 0.222 Uiso 1 1 calc R . .
H24B H 0.0090 0.3996 0.4582 0.222 Uiso 1 1 calc R . .
H24C H -0.0132 0.3555 0.4000 0.222 Uiso 1 1 calc R . .
C25 C 0.14216(18) 0.5370(5) 0.60308(19) 0.0923(16) Uani 1 1 d . . .
H25 H 0.1656 0.5935 0.6165 0.111 Uiso 1 1 calc R A .
C26 C 0.16118(18) 0.4276(5) 0.6316(2) 0.1045(18) Uani 1 1 d . A .
H26A H 0.1828 0.4006 0.6215 0.157 Uiso 1 1 calc R . .
H26B H 0.1393 0.3693 0.6232 0.157 Uiso 1 1 calc R . .
H26C H 0.1737 0.4420 0.6687 0.157 Uiso 1 1 calc R . .
C27 C 0.10888(19) 0.5884(6) 0.6150(2) 0.124(2) Uani 1 1 d . A .
H27A H 0.0986 0.6583 0.5948 0.186 Uiso 1 1 calc R . .
H27B H 0.1203 0.6068 0.6517 0.186 Uiso 1 1 calc R . .
H27C H 0.0858 0.5341 0.6064 0.186 Uiso 1 1 calc R . .
C28 C 0.16472(13) 0.6687(4) 0.44911(18) 0.0719(12) Uani 1 1 d . . .
H28 H 0.1461 0.6863 0.4124 0.086 Uiso 1 1 calc R A .
C29 C 0.20301(15) 0.6031(5) 0.4501(2) 0.0976(17) Uani 1 1 d . A .
H29A H 0.2186 0.6524 0.4368 0.146 Uiso 1 1 calc R . .
H29B H 0.1935 0.5347 0.4285 0.146 Uiso 1 1 calc R . .
H29C H 0.2212 0.5808 0.4855 0.146 Uiso 1 1 calc R . .
C30 C 0.17909(18) 0.7837(4) 0.4776(2) 0.112(2) Uani 1 1 d . A .
H30A H 0.1946 0.8270 0.4623 0.168 Uiso 1 1 calc R . .
H30B H 0.1972 0.7694 0.5140 0.168 Uiso 1 1 calc R . .
H30C H 0.1546 0.8277 0.4747 0.168 Uiso 1 1 calc R . .
C31 C 0.03954(14) 0.5946(3) 0.21997(19) 0.0762(13) Uani 1 1 d D . .
H31A H 0.0162 0.5628 0.1892 0.091 Uiso 1 1 calc R B .
H31B H 0.0402 0.5557 0.2509 0.091 Uiso 1 1 calc R . .
C32 C 0.0801(2) 0.5793(5) 0.2163(3) 0.129(2) Uani 1 1 d D B .
H32A H 0.1027 0.5594 0.2503 0.155 Uiso 1 1 calc R . .
H32B H 0.0779 0.5181 0.1915 0.155 Uiso 1 1 calc R . .
C33 C 0.0886(2) 0.6885(6) 0.1987(4) 0.172(3) Uani 1 1 d DU . .
H33A H 0.1186 0.7078 0.2176 0.206 Uiso 1 1 calc R B .
H33B H 0.0817 0.6845 0.1616 0.206 Uiso 1 1 calc R . .
C34 C 0.06327(18) 0.7752(4) 0.2078(2) 0.1039(18) Uani 1 1 d D B .
H34A H 0.0812 0.8281 0.2352 0.125 Uiso 1 1 calc R . .
H34B H 0.0477 0.8198 0.1760 0.125 Uiso 1 1 calc R . .
C43 C 0.2049(7) 0.1143(8) 0.4898(6) 0.105(6) Uani 0.59(3) 1 d PD A 1
H43A H 0.2358 0.1103 0.5050 0.126 Uiso 0.59(3) 1 calc PR A 1
H43B H 0.1931 0.0612 0.4603 0.126 Uiso 0.59(3) 1 calc PR A 1
C44 C 0.1885(6) 0.0893(9) 0.5290(8) 0.103(5) Uani 0.59(3) 1 d PD A 1
H44A H 0.1607 0.0524 0.5127 0.124 Uiso 0.59(3) 1 calc PR A 1
H44B H 0.2078 0.0381 0.5561 0.124 Uiso 0.59(3) 1 calc PR A 1
C45 C 0.1855(7) 0.1990(12) 0.5508(6) 0.111(6) Uani 0.59(3) 1 d PD A 1
H45A H 0.1576 0.2072 0.5508 0.134 Uiso 0.59(3) 1 calc PR A 1
H45B H 0.2070 0.2046 0.5867 0.134 Uiso 0.59(3) 1 calc PR A 1
C46 C 0.1917(8) 0.2876(9) 0.5200(5) 0.118(11) Uani 0.59(3) 1 d PD A 1
H46A H 0.2191 0.3252 0.5388 0.141 Uiso 0.59(3) 1 calc PR A 1
H46B H 0.1694 0.3459 0.5106 0.141 Uiso 0.59(3) 1 calc PR A 1
C43' C 0.1895(11) 0.1118(8) 0.4893(6) 0.133(13) Uani 0.41(3) 1 d PD A 2
H43C H 0.2032 0.0623 0.4730 0.159 Uiso 0.41(3) 1 calc PR A 2
H43D H 0.1605 0.0851 0.4789 0.159 Uiso 0.41(3) 1 calc PR A 2
C44' C 0.2135(10) 0.111(2) 0.5468(6) 0.113(8) Uani 0.41(3) 1 d PD A 2
H44C H 0.2014 0.0544 0.5623 0.135 Uiso 0.41(3) 1 calc PR A 2
H44D H 0.2432 0.0912 0.5568 0.135 Uiso 0.41(3) 1 calc PR A 2
C45' C 0.2098(14) 0.226(2) 0.5635(6) 0.177(17) Uani 0.41(3) 1 d PD A 2
H45C H 0.1883 0.2277 0.5770 0.213 Uiso 0.41(3) 1 calc PR A 2
H45D H 0.2368 0.2504 0.5910 0.213 Uiso 0.41(3) 1 calc PR A 2
C46' C 0.1979(13) 0.2999(15) 0.5195(6) 0.099(11) Uani 0.41(3) 1 d PD A 2
H46C H 0.2207 0.3550 0.5249 0.119 Uiso 0.41(3) 1 calc PR A 2
H46D H 0.1725 0.3433 0.5145 0.119 Uiso 0.41(3) 1 calc PR A 2
C39 C 0.2119(6) 0.2355(9) 0.3113(8) 0.109(6) Uiso 0.412(18) 1 d PD A 1
H39A H 0.1913 0.1770 0.2909 0.131 Uiso 0.412(18) 1 calc PR A 1
H39B H 0.2347 0.1978 0.3408 0.131 Uiso 0.412(18) 1 calc PR A 1
C40 C 0.2289(6) 0.2974(13) 0.2788(7) 0.107(6) Uiso 0.412(18) 1 d PD A 1
H40A H 0.2586 0.2768 0.2891 0.129 Uiso 0.412(18) 1 calc PR A 1
H40B H 0.2127 0.2778 0.2420 0.129 Uiso 0.412(18) 1 calc PR A 1
C41 C 0.2251(7) 0.4182(13) 0.2870(9) 0.148(8) Uiso 0.412(18) 1 d PD A 1
H41A H 0.2516 0.4480 0.3139 0.178 Uiso 0.412(18) 1 calc PR A 1
H41B H 0.2183 0.4614 0.2549 0.178 Uiso 0.412(18) 1 calc PR A 1
C42 C 0.1916(7) 0.4299(12) 0.3032(11) 0.162(9) Uiso 0.412(18) 1 d PD A 1
H42A H 0.1969 0.4951 0.3271 0.194 Uiso 0.412(18) 1 calc PR A 1
H42B H 0.1644 0.4413 0.2733 0.194 Uiso 0.412(18) 1 calc PR A 1
C39' C 0.1986(5) 0.2568(9) 0.2898(5) 0.120(5) Uiso 0.588(18) 1 d PD A 2
H39C H 0.1738 0.2089 0.2702 0.144 Uiso 0.588(18) 1 calc PR A 2
H39D H 0.2233 0.2064 0.3061 0.144 Uiso 0.588(18) 1 calc PR A 2
C40' C 0.2053(6) 0.3408(12) 0.2553(5) 0.136(5) Uiso 0.588(18) 1 d PD A 2
H40C H 0.2328 0.3277 0.2546 0.163 Uiso 0.588(18) 1 calc PR A 2
H40D H 0.1832 0.3333 0.2199 0.163 Uiso 0.588(18) 1 calc PR A 2
C41' C 0.2040(6) 0.4529(10) 0.2754(5) 0.152(6) Uiso 0.588(18) 1 d PD A 2
H41C H 0.1783 0.4934 0.2522 0.182 Uiso 0.588(18) 1 calc PR A 2
H41D H 0.2285 0.4982 0.2779 0.182 Uiso 0.588(18) 1 calc PR A 2
C42' C 0.2046(4) 0.4398(6) 0.3257(4) 0.098(4) Uiso 0.588(18) 1 d PD A 2
H42C H 0.2330 0.4546 0.3529 0.118 Uiso 0.588(18) 1 calc PR A 2
H42D H 0.1848 0.4939 0.3300 0.118 Uiso 0.588(18) 1 calc PR A 2
C35 C 0.0272(7) 0.9293(10) 0.4245(5) 0.178(9) Uiso 0.459(11) 1 d PD B 1
H35A H -0.0019 0.9291 0.4212 0.214 Uiso 0.459(11) 1 calc PR B 1
H35B H 0.0314 0.9935 0.4048 0.214 Uiso 0.459(11) 1 calc PR B 1
C36 C 0.0597(7) 0.9261(13) 0.4802(7) 0.215(11) Uiso 0.459(11) 1 d PD B 1
H36A H 0.0882 0.9379 0.4826 0.258 Uiso 0.459(11) 1 calc PR B 1
H36B H 0.0540 0.9852 0.5010 0.258 Uiso 0.459(11) 1 calc PR B 1
C37 C 0.0553(6) 0.8126(12) 0.4972(4) 0.129(6) Uiso 0.459(11) 1 d PD B 1
H37A H 0.0821 0.7860 0.5247 0.155 Uiso 0.459(11) 1 calc PR B 1
H37B H 0.0337 0.8116 0.5106 0.155 Uiso 0.459(11) 1 calc PR B 1
C38 C 0.0431(5) 0.7419(8) 0.4525(4) 0.096(5) Uiso 0.459(11) 1 d PD B 1
H38A H 0.0160 0.7042 0.4446 0.115 Uiso 0.459(11) 1 calc PR B 1
H38B H 0.0645 0.6827 0.4574 0.115 Uiso 0.459(11) 1 calc PR B 1
C35' C 0.0547(4) 0.9288(7) 0.4362(4) 0.098(4) Uiso 0.541(11) 1 d PD B 2
H35C H 0.0498 0.9909 0.4109 0.118 Uiso 0.541(11) 1 calc PR B 2
H35D H 0.0846 0.9262 0.4605 0.118 Uiso 0.541(11) 1 calc PR B 2
C36' C 0.0262(5) 0.9383(10) 0.4637(6) 0.155(6) Uiso 0.541(11) 1 d PD B 2
H36C H 0.0392 0.9873 0.4946 0.186 Uiso 0.541(11) 1 calc PR B 2
H36D H -0.0012 0.9715 0.4406 0.186 Uiso 0.541(11) 1 calc PR B 2
C37' C 0.0208(5) 0.8229(11) 0.4782(5) 0.138(5) Uiso 0.541(11) 1 d PD B 2
H37C H 0.0426 0.8048 0.5130 0.165 Uiso 0.541(11) 1 calc PR B 2
H37D H -0.0070 0.8142 0.4785 0.165 Uiso 0.541(11) 1 calc PR B 2
C38' C 0.0245(7) 0.7482(10) 0.4406(6) 0.177(8) Uiso 0.541(11) 1 d PD B 2
H38C H -0.0030 0.7150 0.4180 0.213 Uiso 0.541(11) 1 calc PR B 2
H38D H 0.0444 0.6855 0.4575 0.213 Uiso 0.541(11) 1 calc PR B 2
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'
K K 0.2009 0.2494 '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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
O2 K1 O1 88.34(15) . 2 ?
O2 K1 O1 161.11(15) . . ?
O1 K1 O1 72.94(10) 2 . ?
O2 K1 P2 95.80(11) . . ?
O1 K1 P2 100.36(7) 2 . ?
O1 K1 P2 90.17(7) . . ?
O2 K1 P1 92.43(11) . . ?
O1 K1 P1 136.95(7) 2 . ?
O1 K1 P1 99.50(7) . . ?
P2 K1 P1 122.31(4) . . ?
O2 K1 C35' 20.94(14) . . ?
O1 K1 C35' 101.51(19) 2 . ?
O1 K1 C35' 160.9(2) . . ?
P2 K1 C35' 108.94(19) . . ?
P1 K1 C35' 71.68(13) . . ?
O2 K1 K1 122.56(14) . 2 ?
O1 K1 K1 40.04(6) 2 2 ?
O1 K1 K1 39.33(6) . 2 ?
P2 K1 K1 113.14(3) . 2 ?
P1 K1 K1 109.41(3) . 2 ?
C35' K1 K1 126.3(2) . 2 ?
O4 K2 O3 108.54(15) . . ?
O4 K2 P2 108.15(9) . . ?
O3 K2 P2 101.83(10) . . ?
O4 K2 P1 96.60(9) . 1_545 ?
O3 K2 P1 106.78(10) . 1_545 ?
P2 K2 P1 133.47(5) . 1_545 ?
O4 K2 C43' 22.1(2) . . ?
O3 K2 C43' 115.3(6) . . ?
P2 K2 C43' 123.8(4) . . ?
P1 K2 C43' 74.5(2) 1_545 . ?
C1 P1 K2 92.54(13) . 1_565 ?
C1 P1 K1 106.58(13) . . ?
K2 P1 K1 157.15(5) 1_565 . ?
C1 P1 H1 95.3 . . ?
K2 P1 H1 95.3 1_565 . ?
K1 P1 H1 95.3 . . ?
C16 P2 K2 92.84(13) . . ?
C16 P2 K1 102.32(13) . . ?
K2 P2 K1 162.31(5) . . ?
C16 P2 H2 94.0 . . ?
K2 P2 H2 94.0 . . ?
K1 P2 H2 94.0 . . ?
C34 O1 C31 108.7(3) . . ?
C34 O1 K1 118.1(3) . 2 ?
C31 O1 K1 109.6(2) . 2 ?
C34 O1 K1 110.6(3) . . ?
C31 O1 K1 108.7(2) . . ?
K1 O1 K1 100.63(9) 2 . ?
C35' O2 C38' 113.1(7) . . ?
C35' O2 C35 35.7(8) . . ?
C38' O2 C35 98.4(11) . . ?
C35' O2 C38 106.4(7) . . ?
C38' O2 C38 24.1(10) . . ?
C35 O2 C38 106.7(7) . . ?
C35' O2 K1 117.0(4) . . ?
C38' O2 K1 129.5(6) . . ?
C35 O2 K1 126.2(7) . . ?
C38 O2 K1 127.1(5) . . ?
C42 O3 C42' 24.9(12) . . ?
C42 O3 C39 110.3(7) . . ?
C42' O3 C39 116.7(7) . . ?
C42 O3 C39' 92.8(9) . . ?
C42' O3 C39' 108.1(6) . . ?
C39 O3 C39' 25.7(8) . . ?
C42 O3 K2 125.0(6) . . ?
C42' O3 K2 121.4(4) . . ?
C39 O3 K2 121.5(5) . . ?
C39' O3 K2 127.2(5) . . ?
C46 O4 C46' 11(2) . . ?
C46 O4 C43' 100.6(11) . . ?
C46' O4 C43' 107.6(8) . . ?
C46 O4 C43 107.1(7) . . ?
C46' O4 C43 110.6(13) . . ?
C43' O4 C43 21.3(18) . . ?
C46 O4 K2 130.1(8) . . ?
C46' O4 K2 130.1(11) . . ?
C43' O4 K2 113.7(7) . . ?
C43 O4 K2 118.1(8) . . ?
C6 C1 C2 116.7(4) . . ?
C6 C1 P1 119.1(3) . . ?
C2 C1 P1 124.2(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C7 118.4(4) . . ?
C1 C2 C7 121.6(4) . . ?
C2 C3 C4 124.1(5) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C5 116.0(5) . . ?
C3 C4 C10 122.9(5) . . ?
C5 C4 C10 121.0(5) . . ?
C4 C5 C6 122.8(5) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C13 118.2(4) . . ?
C1 C6 C13 121.4(4) . . ?
C9 C7 C2 110.3(5) . . ?
C9 C7 C8 109.0(5) . . ?
C2 C7 C8 115.2(5) . . ?
C9 C7 H7 107.3 . . ?
C2 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 119.9(6) . . ?
C12 C10 C4 113.6(6) . . ?
C11 C10 C4 112.9(5) . . ?
C12 C10 H10 102.5 . . ?
C11 C10 H10 102.5 . . ?
C4 C10 H10 102.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C15 112.6(4) . . ?
C6 C13 C14 111.7(5) . . ?
C15 C13 C14 110.8(5) . . ?
C6 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
C14 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 116.5(4) . . ?
C17 C16 P2 122.4(3) . . ?
C21 C16 P2 121.1(3) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 C22 117.7(4) . . ?
C16 C17 C22 122.0(4) . . ?
C17 C18 C19 122.3(4) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 117.1(4) . . ?
C20 C19 C25 121.7(5) . . ?
C18 C19 C25 121.1(5) . . ?
C19 C20 C21 122.9(4) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 C28 118.1(4) . . ?
C16 C21 C28 121.0(4) . . ?
C23 C22 C24 111.0(5) . . ?
C23 C22 C17 113.2(5) . . ?
C24 C22 C17 112.3(5) . . ?
C23 C22 H22 106.6 . . ?
C24 C22 H22 106.6 . . ?
C17 C22 H22 106.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 115.5(5) . . ?
C27 C25 C19 113.5(5) . . ?
C26 C25 C19 113.1(4) . . ?
C27 C25 H25 104.4 . . ?
C26 C25 H25 104.4 . . ?
C19 C25 H25 104.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 C30 114.4(4) . . ?
C21 C28 C29 110.2(4) . . ?
C30 C28 C29 109.6(4) . . ?
C21 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C29 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 105.9(4) . . ?
O1 C31 H31A 110.6 . . ?
C32 C31 H31A 110.6 . . ?
O1 C31 H31B 110.6 . . ?
C32 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
C33 C32 C31 105.4(4) . . ?
C33 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C34 C33 C32 108.7(5) . . ?
C34 C33 H33A 110.0 . . ?
C32 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O1 C34 C33 107.1(4) . . ?
O1 C34 H34A 110.3 . . ?
C33 C34 H34A 110.3 . . ?
O1 C34 H34B 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
O4 C43 C44 101.7(9) . . ?
O4 C43 H43A 111.4 . . ?
C44 C43 H43A 111.4 . . ?
O4 C43 H43B 111.5 . . ?
C44 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
C45 C44 C43 105.8(7) . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
C46 C45 C44 108.4(7) . . ?
C46 C45 H45A 110.0 . . ?
C44 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C44 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
C45 C46 O4 105.1(8) . . ?
C45 C46 H46A 110.7 . . ?
O4 C46 H46A 110.7 . . ?
C45 C46 H46B 110.7 . . ?
O4 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
O4 C43' C44' 104.8(11) . . ?
O4 C43' K2 44.2(5) . . ?
C44' C43' K2 148.4(8) . . ?
O4 C43' H43C 110.8 . . ?
C44' C43' H43C 110.8 . . ?
K2 C43' H43C 90.3 . . ?
O4 C43' H43D 110.8 . . ?
C44' C43' H43D 110.8 . . ?
K2 C43' H43D 82.3 . . ?
H43C C43' H43D 108.9 . . ?
C45' C44' C43' 105.6(9) . . ?
C45' C44' H44C 110.6 . . ?
C43' C44' H44C 110.6 . . ?
C45' C44' H44D 110.6 . . ?
C43' C44' H44D 110.6 . . ?
H44C C44' H44D 108.8 . . ?
C46' C45' C44' 107.6(9) . . ?
C46' C45' H45C 110.2 . . ?
C44' C45' H45C 110.2 . . ?
C46' C45' H45D 110.2 . . ?
C44' C45' H45D 110.2 . . ?
H45C C45' H45D 108.5 . . ?
C45' C46' O4 108.3(9) . . ?
C45' C46' H46C 110.1 . . ?
O4 C46' H46C 110.1 . . ?
C45' C46' H46D 110.0 . . ?
O4 C46' H46D 110.0 . . ?
H46C C46' H46D 108.4 . . ?
O3 C39 C40 104.4(7) . . ?
O3 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
O3 C39 H39B 110.8 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
C41 C40 C39 106.3(8) . . ?
C41 C40 H40A 110.4 . . ?
C39 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C42 C41 C40 106.9(9) . . ?
C42 C41 H41A 110.3 . . ?
C40 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C40 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
O3 C42 C41 104.1(9) . . ?
O3 C42 H42A 110.9 . . ?
C41 C42 H42A 111.0 . . ?
O3 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 109.0 . . ?
O3 C39' C40' 106.0(6) . . ?
O3 C39' H39C 110.6 . . ?
C40' C39' H39C 110.6 . . ?
O3 C39' H39D 110.5 . . ?
C40' C39' H39D 110.5 . . ?
H39C C39' H39D 108.7 . . ?
C41' C40' C39' 107.2(7) . . ?
C41' C40' H40C 110.3 . . ?
C39' C40' H40C 110.3 . . ?
C41' C40' H40D 110.3 . . ?
C39' C40' H40D 110.2 . . ?
H40C C40' H40D 108.5 . . ?
C40' C41' C42' 108.2(7) . . ?
C40' C41' H41C 110.0 . . ?
C42' C41' H41C 110.0 . . ?
C40' C41' H41D 110.0 . . ?
C42' C41' H41D 110.1 . . ?
H41C C41' H41D 108.4 . . ?
O3 C42' C41' 106.5(7) . . ?
O3 C42' H42C 110.4 . . ?
C41' C42' H42C 110.4 . . ?
O3 C42' H42D 110.4 . . ?
C41' C42' H42D 110.4 . . ?
H42C C42' H42D 108.6 . . ?
O2 C35 C36 93.9(11) . . ?
O2 C35 H35A 112.9 . . ?
C36 C35 H35A 112.9 . . ?
O2 C35 H35B 113.0 . . ?
C36 C35 H35B 113.0 . . ?
H35A C35 H35B 110.4 . . ?
C37 C36 C35 103.6(9) . . ?
C37 C36 H36A 111.0 . . ?
C35 C36 H36A 111.0 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.0 . . ?
C38 C37 C36 105.2(9) . . ?
C38 C37 H37A 110.7 . . ?
C36 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C36 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C37 C38 O2 104.2(7) . . ?
C37 C38 H38A 110.9 . . ?
O2 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
O2 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
O2 C35' C36' 97.3(7) . . ?
O2 C35' K1 42.0(3) . . ?
C36' C35' K1 135.0(8) . . ?
O2 C35' H35C 112.3 . . ?
C36' C35' H35C 112.3 . . ?
K1 C35' H35C 78.6 . . ?
O2 C35' H35D 112.3 . . ?
C36' C35' H35D 112.3 . . ?
K1 C35' H35D 103.3 . . ?
H35C C35' H35D 109.9 . . ?
C37' C36' C35' 106.1(8) . . ?
C37' C36' H36C 110.5 . . ?
C35' C36' H36C 110.5 . . ?
C37' C36' H36D 110.5 . . ?
C35' C36' H36D 110.5 . . ?
H36C C36' H36D 108.7 . . ?
C38' C37' C36' 106.7(8) . . ?
C38' C37' H37C 110.4 . . ?
C36' C37' H37C 110.4 . . ?
C38' C37' H37D 110.4 . . ?
C36' C37' H37D 110.4 . . ?
H37C C37' H37D 108.6 . . ?
C37' C38' O2 104.3(7) . . ?
C37' C38' H38C 110.9 . . ?
O2 C38' H38C 110.9 . . ?
C37' C38' H38D 110.8 . . ?
O2 C38' H38D 110.9 . . ?
H38C C38' H38D 108.9 . . ?
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
K1 O2 2.662(4) . ?
K1 O1 2.795(3) 2 ?
K1 O1 2.837(3) . ?
K1 P2 3.3144(17) . ?
K1 P1 3.3146(15) . ?
K1 C35' 3.540(8) . ?
K1 K1 4.335(2) 2 ?
K2 O4 2.658(4) . ?
K2 O3 2.668(4) . ?
K2 P2 3.2532(17) . ?
K2 P1 3.2685(16) 1_545 ?
K2 C43' 3.493(14) . ?
P1 C1 1.833(4) . ?
P1 K2 3.2685(16) 1_565 ?
P1 H1 1.3500 . ?
P2 C16 1.832(4) . ?
P2 H2 1.3500 . ?
O1 C34 1.433(4) . ?
O1 C31 1.436(4) . ?
O1 K1 2.795(3) 2 ?
O2 C35' 1.420(6) . ?
O2 C38' 1.425(7) . ?
O2 C35 1.428(7) . ?
O2 C38 1.438(7) . ?
O3 C42 1.427(7) . ?
O3 C42' 1.430(6) . ?
O3 C39 1.432(7) . ?
O3 C39' 1.443(6) . ?
O4 C46 1.430(7) . ?
O4 C46' 1.433(7) . ?
O4 C43' 1.437(7) . ?
O4 C43 1.439(7) . ?
C1 C6 1.419(6) . ?
C1 C2 1.433(6) . ?
C2 C3 1.376(6) . ?
C2 C7 1.533(6) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.394(7) . ?
C4 C10 1.518(7) . ?
C5 C6 1.398(6) . ?
C5 H5 0.9400 . ?
C6 C13 1.516(6) . ?
C7 C9 1.524(8) . ?
C7 C8 1.534(8) . ?
C7 H7 0.9900 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C12 1.473(8) . ?
C10 C11 1.476(8) . ?
C10 H10 0.9900 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C15 1.516(7) . ?
C13 C14 1.534(7) . ?
C13 H13 0.9900 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.415(6) . ?
C16 C21 1.431(5) . ?
C17 C18 1.399(6) . ?
C17 C22 1.531(6) . ?
C18 C19 1.404(6) . ?
C18 H18 0.9400 . ?
C19 C20 1.368(6) . ?
C19 C25 1.521(6) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9400 . ?
C21 C28 1.518(6) . ?
C22 C23 1.492(8) . ?
C22 C24 1.498(7) . ?
C22 H22 0.9900 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C27 1.471(7) . ?
C25 C26 1.501(7) . ?
C25 H25 0.9900 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 C30 1.531(6) . ?
C28 C29 1.530(6) . ?
C28 H28 0.9900 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.478(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.438(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.433(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C43 C44 1.485(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.437(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.426(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C43' C44' 1.487(9) . ?
C43' H43C 0.9800 . ?
C43' H43D 0.9800 . ?
C44' C45' 1.437(9) . ?
C44' H44C 0.9800 . ?
C44' H44D 0.9800 . ?
C45' C46' 1.428(9) . ?
C45' H45C 0.9800 . ?
C45' H45D 0.9800 . ?
C46' H46C 0.9800 . ?
C46' H46D 0.9800 . ?
C39 C40 1.480(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.436(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.433(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C39' C40' 1.470(8) . ?
C39' H39C 0.9800 . ?
C39' H39D 0.9800 . ?
C40' C41' 1.428(8) . ?
C40' H40C 0.9800 . ?
C40' H40D 0.9800 . ?
C41' C42' 1.431(8) . ?
C41' H41C 0.9800 . ?
C41' H41D 0.9800 . ?
C42' H42C 0.9800 . ?
C42' H42D 0.9800 . ?
C35 C36 1.508(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.434(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.417(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C35' C36' 1.512(8) . ?
C35' H35C 0.9800 . ?
C35' H35D 0.9800 . ?
C36' C37' 1.436(8) . ?
C36' H36C 0.9800 . ?
C36' H36D 0.9800 . ?
C37' C38' 1.423(8) . ?
C37' H37C 0.9800 . ?
C37' H37D 0.9800 . ?
C38' H38C 0.9800 . ?
C38' H38D 0.9800 . ?
