# CIF-file generated for BACD 4124-173
#===================================================================
data_global
#===================================================================
# 0. AUDIT DETAILS
_audit_creation_date 29-Jul-02
_audit_creation_method 'PLATON
option'
_audit_update_record
;
29-Jul-02 Updated by the Author E.H.
Textwriting by E.H.
Checkcif OK
30-Jul-02 Updated by the Author E.H.
;
#===================================================================
# 1. SUBMISSION DETAILS
#===================================================================
# Name and address of author for X-ray correspondence
_publ_contact_author
;
Dr. Eberhardt Herdtweck
Anorganisch-chemisches Institut der
Technischen Universit\"at M\"unchen,
Lichtenbergstrasse 4,
D-85747 Garching bei M\"unchen,
Germany.
;
_publ_contact_author_email 'eberhardt.herdtweck@ch.tum.de'
_publ_contact_author_fax ' +49(0)89 289 13473'
_publ_contact_author_phone '+49(0)89 289 13143'
_publ_requested_journal ' J. Am. Chem. Soc. '
_publ_requested_coeditor_name ?
_publ_contact_letter # Include date of submission
;
August 2002
;
#===================================================================
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
#===================================================================
_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM ?
_journal_name_full ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?
#===================================================================
# 3. TITLE AND AUTHOR LIST
#===================================================================
_publ_section_title
;
Enantioselective (6pi)-Photocyclization Reaction of an Acrylanilide
Mediated by
a Chiral Host. The Interplay between Enantioselective Ring Closure and
Enantioselective Protonation
;
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
loop_
_publ_author_name
_publ_author_address
'Bach, T.'
;
Lehrstuhl f\"ur Organische Chemie I,
Technischen Universit\"at M\"unchen,
Lichtenbergstrasse 4,
D-85747 Garching bei M\"unchen,
Germany.
;
'Grosch, B.'
;
Lehrstuhl f\"ur Organische Chemie I,
Technischen Universit\"at M\"unchen,
Lichtenbergstrasse 4,
D-85747 Garching bei M\"unchen,
Germany.
;
'Strassner, T.'
;
Anorganisch-chemisches Institut der
Technischen Universit\"at M\"unchen,
Lichtenbergstrasse 4,
D-85747 Garching bei M\"unchen,
Germany.
;
'Herdtweck, E.'
;
Anorganisch-chemisches Institut der
Technischen Universit\"at M\"unchen,
Lichtenbergstrasse 4,
D-85747 Garching bei M\"unchen,
Germany.
;
#=====================================================================
# 4. TEXT
#=====================================================================
_publ_section_abstract
;
Acryl- and aroylenamides of the general...
;
# Insert blank lines between paragraphs
_publ_section_comment
;
none
;
_publ_section_experimental
;
none
;
# Insert blank lines between references
_publ_section_references
;
Nonius (2001a). Data Collection Software for Nonius Kappa-CCD devices.
Nonius BV, Delft, The Netherlands.
Nonius (2001b). DENZO Processing Software for Nonius Kappa-CCD devices,
Nonius BV, Delft, The Netherlands.
Sheldrick, G. M. (1998). SHELXL97, University of G\"ottingen, G\"ottingen,
Germany.
Sheldrick, G. M. (1997). SHELXS-86, UniversitSt G\"ottingen, G\"ottingen,
Germany,
Spek, A. L. (2001). PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.
;
_publ_section_figure_captions
;
View of the title compound with the appropriate atom numbering scheme
Displacement ellipsoids for non-H atoms are drawn at the 50% probability
level
;
_publ_section_acknowledgements
;
none
;
_publ_section_table_legends
;
none
;
#===================================================================
data_BACD-4124-173
#===================================================================
#===================================================================
# 5. CHEMICAL DATA
#===================================================================
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_formula_moiety
'C13 H15 N O'
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_sum
'C13 H15 N O'
_chemical_formula_weight 201.26
_chemical_compound_source 'see text'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033
'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'
C C 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
#===================================================================
# 6. CRYSTAL DATA
#===================================================================
_symmetry_cell_setting Triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a 6.3016(3)
_cell_length_b 8.7289(4)
_cell_length_c 10.1131(5)
_cell_angle_alpha 104.554(2)
_cell_angle_beta 105.514(2)
_cell_angle_gamma 96.646(3)
_cell_volume 508.73(4)
_cell_formula_units_Z 2
_cell_measurement_temperature 173(1)
_cell_measurement_reflns_used 1801
_cell_measurement_theta_min 2.19
_cell_measurement_theta_max 25.44
_exptl_crystal_description 'fragment'
_exptl_crystal_colour 'colorless'
_exptl_crystal_size_max 0.69
_exptl_crystal_size_mid 0.33
_exptl_crystal_size_min 0.25
_exptl_crystal_density_meas none
_exptl_crystal_density_diffrn 1.314
_exptl_crystal_density_method none
_exptl_crystal_F_000 216
_exptl_absorpt_coefficient_mu 0.083
_exptl_absorpt_correction_type 'multi-scan'
_exptl_absorpt_correction_T_min 0.945
_exptl_absorpt_correction_T_max 0.980
_exptl_absorpt_process_details
;
Neither decay correction nor absorption correction necessary
Denzo-SNM; Scale-Pack (Nonius, 2001b)'
;
_exptl_special_details
;
Diffractometer operator E. Herdtweck
scanspeed 2 x 20 s per film
repetition 1
334 films measured in 4 data sets
set 1: phi-scan with delta_phi = 2.0
set 2 to set 4 omega-scan with delta_omega = 2.0
;
_publ_section_exptl_prep
;
the crystal was fixed in a capillary with perfluorinated ether and
transfered to the diffractometer
;
_publ_section_exptl_refinement
;
Straight forward after integration with the program NPROCESS;
source: 'Denzo-SMN (Nonius, 2001b)'
The cyclohexane part of the molecule is disordered over two positions
with a SOF of 0.905(5) and 0.095(5)
All hydrogen atoms could be located in the difference
Fourier maps and refined freely, excluded those located at the
minor part of the disordered cyclohexane ring
;
#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================
_diffrn_ambient_temperature 173(1)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source 'NONIUS FR 591 rotating anode'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Kappa CCD (Nonius)'
_diffrn_measurement_method ' phi- and omega-rotation '
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 18 # 9 for binned mode
_diffrn_standards_number none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time none
_diffrn_standards_decay_% 0
# number of measured reflections (redundant set)
_diffrn_reflns_number 7241
_diffrn_reflns_av_R_equivalents 0.040
_diffrn_reflns_av_sigmaI/netI 0.0267
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_theta_min 2.19
_diffrn_reflns_theta_max 25.44
_reflns_number_total 1873
_reflns_number_gt 1600
# number of observed reflections (> n sig(I))
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_cell_refinement 'DENZO (Nonius, 2001b)'
_computing_data_reduction 'DENZO (Nonius, 2001b)'
_computing_structure_solution 'SHELXS86 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1998)'
_computing_molecular_graphics 'PLATON (Spek, 2001)'
_computing_publication_material 'PLATON (Spek, 2001)'
#===================================================================
# 8. REFINEMENT DATA
#===================================================================
_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme sigma
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.0883P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens difmap
_refine_ls_hydrogen_treatment mixed # see text
_refine_ls_number_reflns 1873
_refine_ls_number_parameters 213
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0519
_refine_ls_R_factor_gt 0.0425
_refine_ls_wR_factor_ref 0.1167
_refine_ls_wR_factor_gt 0.1102
_refine_ls_goodness_of_fit_ref 1.064
_refine_ls_restrained_S_all 1.064
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full 25.44
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max 0.180
_refine_diff_density_min -0.177
_refine_diff_density_rms 0.039
#===================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
#===================================================================
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O O Uani 0.46519(15) 0.03645(12) 0.32938(10) 1.000 0.0374(3) . .
N5 N Uani 0.76661(18) 0.13192(14) 0.52671(12) 1.000 0.0316(4) . .
C1 C Uani 1.3440(2) 0.34217(17) 0.60072(15) 1.000 0.0330(4) . .
C2 C Uani 1.4292(2) 0.36747(18) 0.74746(15) 1.000 0.0368(5) . .
C3 C Uani 1.2913(2) 0.31787(18) 0.82045(15) 1.000 0.0370(4) . .
C4 C Uani 1.0703(2) 0.24372(17) 0.74797(15) 1.000 0.0328(4) . .
C4A C Uani 0.9876(2) 0.21654(15) 0.60037(14) 1.000 0.0276(4) . .
C6 C Uani 0.6571(2) 0.11645(16) 0.38847(14) 0.905(5) 0.0290(4) . .
C6A C Uani 0.7765(3) 0.2121(3) 0.31499(16) 0.905(5) 0.0272(5) . .
C7 C Uani 0.6757(2) 0.14881(19) 0.15273(15) 0.905(5) 0.0348(5) . .
C8 C Uani 0.7932(3) 0.2450(3) 0.07712(18) 0.905(5) 0.0368(6) . .
C9 C Uani 1.0456(3) 0.2552(3) 0.12679(17) 0.905(5) 0.0374(6) . .
C10 C Uani 1.1437(2) 0.32090(19) 0.29002(15) 0.905(5) 0.0343(5) . .
C10A C Uani 1.0303(2) 0.2164(2) 0.36193(15) 0.905(5) 0.0255(5) . .
C11 C Uani 1.1246(2) 0.26579(16) 0.52454(14) 0.905(5) 0.0294(4) . .
C6B C Uani 0.6571(2) 0.11645(16) 0.38847(14) 0.095(5) 0.0290(4) . .
C6C C Uiso 0.824(4) 0.152(3) 0.307(2) 0.095(5) 0.047(6) . .
C7B C Uani 0.6757(2) 0.14881(19) 0.15273(15) 0.095(5) 0.0348(5) . .
C8B C Uiso 0.847(4) 0.180(3) 0.071(2) 0.095(5) 0.051(7) . .
C9B C Uiso 0.986(4) 0.336(3) 0.139(2) 0.095(5) 0.058(6) . .
C10B C Uani 1.1437(2) 0.32090(19) 0.29002(15) 0.095(5) 0.0343(5) . .
C10C C Uiso 0.978(3) 0.301(3) 0.382(2) 0.095(5) 0.047(5) . .
C11B C Uani 1.1246(2) 0.26579(16) 0.52454(14) 0.095(5) 0.0294(4) . .
H81 H Uiso 0.760(3) 0.356(2) 0.0955(18) 0.905(5) 0.043(5) . .
H82 H Uiso 0.727(3) 0.198(2) -0.027(2) 0.905(5) 0.047(5) . .
H91 H Uiso 1.082(3) 0.150(2) 0.0985(19) 0.905(5) 0.045(5) . .
H92 H Uiso 1.122(3) 0.326(2) 0.0820(18) 0.905(5) 0.038(4) . .
H101 H Uiso 1.309(3) 0.3180(18) 0.3170(16) 0.905(5) 0.029(4) . .
H102 H Uiso 1.123(3) 0.435(2) 0.3211(16) 0.905(5) 0.029(4) . .
H103 H Uiso 1.051(2) 0.1052(19) 0.3261(16) 0.905(5) 0.028(4) . .
H1 H Uiso 1.445(3) 0.3757(19) 0.5512(17) 1.000 0.040(4) . .
H2 H Uiso 1.586(3) 0.4215(19) 0.7979(17) 1.000 0.045(4) . .
H3 H Uiso 1.353(3) 0.3335(19) 0.9237(18) 1.000 0.047(4) . .
H4 H Uiso 0.966(3) 0.2056(17) 0.7960(16) 1.000 0.035(4) . .
H5 H Uiso 0.690(3) 0.0847(19) 0.5744(17) 1.000 0.039(4) . .
H61 H Uiso 0.755(3) 0.327(2) 0.3511(16) 0.905(5) 0.031(4) . .
H71 H Uiso 0.512(3) 0.152(2) 0.1263(19) 0.905(5) 0.046(5) . .
H72 H Uiso 0.691(3) 0.0342(19) 0.1221(16) 0.905(5) 0.031(4) . .
H62 H Uiso 0.91050 0.06280 0.29670 0.095(5) 0.0560 calc R
H73 H Uiso 0.57350 0.04280 0.10260 0.095(5) 0.0420 calc R
H74 H Uiso 0.58500 0.23410 0.15980 0.095(5) 0.0420 calc R
H83 H Uiso 0.94120 0.09670 0.06940 0.095(5) 0.0610 calc R
H84 H Uiso 0.76460 0.17190 -0.02930 0.095(5) 0.0610 calc R
H93 H Uiso 0.89540 0.41920 0.15670 0.095(5) 0.0700 calc R
H94 H Uiso 1.07880 0.36280 0.08020 0.095(5) 0.0700 calc R
H104 H Uiso 1.21620 0.22620 0.27290 0.095(5) 0.0410 calc R
H105 H Uiso 1.26190 0.41920 0.34040 0.095(5) 0.0410 calc R
H106 H Uiso 0.90280 0.39460 0.40310 0.095(5) 0.0560 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O 0.0253(5) 0.0496(6) 0.0336(6) 0.0140(4) 0.0066(4) -0.0044(4)
N5 0.0237(6) 0.0418(7) 0.0295(6) 0.0147(5) 0.0083(5) -0.0018(5)
C1 0.0267(7) 0.0389(8) 0.0328(7) 0.0123(6) 0.0090(6) 0.0005(6)
C2 0.0274(8) 0.0419(8) 0.0346(8) 0.0093(6) 0.0037(6) -0.0004(6)
C3 0.0368(8) 0.0428(8) 0.0268(7) 0.0098(6) 0.0054(6) 0.0017(6)
C4 0.0332(8) 0.0370(8) 0.0295(7) 0.0119(6) 0.0114(6) 0.0033(6)
C4A 0.0245(7) 0.0284(7) 0.0298(7) 0.0097(5) 0.0079(5) 0.0031(5)
C6 0.0232(7) 0.0332(7) 0.0313(7) 0.0104(6) 0.0099(6) 0.0032(6)
C6A 0.0215(8) 0.0322(10) 0.0278(8) 0.0103(7) 0.0074(6) 0.0023(7)
C7 0.0272(8) 0.0461(9) 0.0280(7) 0.0120(6) 0.0058(6) -0.0009(6)
C8 0.0329(10) 0.0488(12) 0.0280(9) 0.0157(8) 0.0066(7) 0.0022(9)
C9 0.0312(9) 0.0516(13) 0.0289(9) 0.0138(8) 0.0114(7) -0.0034(9)
C10 0.0274(8) 0.0422(9) 0.0312(7) 0.0119(6) 0.0086(6) -0.0028(6)
C10A 0.0213(8) 0.0281(9) 0.0270(8) 0.0082(6) 0.0083(6) 0.0019(6)
C11 0.0260(7) 0.0323(7) 0.0296(7) 0.0104(6) 0.0081(6) 0.0030(6)
C6B 0.0232(7) 0.0332(7) 0.0313(7) 0.0104(6) 0.0099(6) 0.0032(6)
C7B 0.0272(8) 0.0461(9) 0.0280(7) 0.0120(6) 0.0058(6) -0.0009(6)
C10B 0.0274(8) 0.0422(9) 0.0312(7) 0.0119(6) 0.0086(6) -0.0028(6)
C11B 0.0260(7) 0.0323(7) 0.0296(7) 0.0104(6) 0.0081(6) 0.0030(6)
#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================
_geom_special_details
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All esds are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;
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
O C6 1.2310(17) . .
yes
O C6B 1.2310(17) . .
yes
N5 C4A 1.4037(18) . .
yes
N5 C6 1.3477(17) . .
yes
N5 C6B 1.3477(17) . .
yes
N5 H5 0.902(18) . . no
C1 C2 1.386(2) . . no
C1 C11 1.3814(19) . . no
C1 C11B 1.3814(19) . . no
C2 C3 1.380(2) . . no
C3 C4 1.3793(19) . . no
C4 C4A 1.3904(19) . . no
C4A C11B 1.3972(19) . . no
C4A C11 1.3972(19) . . no
C6 C6A 1.510(3) . . no
C6A C10A 1.535(2) . . no
C6A C7 1.519(2) . . no
C6B C6C 1.55(2) . . no
C6C C7B 1.58(2) . . no
C6C C10C 1.42(3) . . no
C7 C8 1.523(3) . . no
C7B C8B 1.56(2) . . no
C8 C9 1.519(3) . . no
C8B C9B 1.42(4) . . no
C9 C10 1.527(2) . . no
C9B C10B 1.63(2) . . no
C10 C10A 1.527(2) . . no
C10A C11 1.5182(19) . . no
C10B C10C 1.60(2) . . no
C10C C11B 1.61(2) . . no
C1 H1 0.971(18) . . no
C2 H2 0.980(19) . . no
C3 H3 0.979(17) . . no
C4 H4 0.990(18) . . no
C6A H61 1.016(18) . . no
C6C H62 1.0010 . . no
C7 H71 1.00(2) . . no
C7 H72 0.994(17) . . no
C7B H73 0.9898 . . no
C7B H74 0.9898 . . no
C8 H81 0.997(18) . . no
C8 H82 0.979(19) . . no
C8B H83 0.9902 . . no
C8B H84 0.9885 . . no
C9 H91 0.964(19) . . no
C9 H92 1.004(19) . . no
C9B H93 0.9853 . . no
C9B H94 0.9872 . . no
C10 H101 1.009(19) . . no
C10 H102 1.001(18) . . no
C10A H103 0.984(17) . . no
C10B H104 0.9899 . . no
C10B H105 0.9899 . . no
C10C H106 0.9969 . . no
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4A N5 C6 124.75(12) . . .
yes
C4A N5 C6B 124.75(12) . . .
yes
C6B N5 H5 116.7(11) . . . no
C4A N5 H5 118.6(11) . . . no
C6 N5 H5 116.7(11) . . . no
C2 C1 C11 121.67(13) . . . no
C2 C1 C11B 121.67(13) . . . no
C1 C2 C3 119.50(13) . . . no
C2 C3 C4 120.27(13) . . . no
C3 C4 C4A 119.74(13) . . . no
N5 C4A C11B 120.01(12) . . .
yes
C4 C4A C11B 120.83(12) . . . no
N5 C4A C11 120.01(12) . . .
yes
C4 C4A C11 120.83(12) . . . no
N5 C4A C4 119.09(12) . . .
yes
O C6 N5 121.28(13) . . .
yes
N5 C6 C6A 116.17(12) . . .
yes
O C6 C6A 122.40(13) . . .
yes
C7 C6A C10A 111.29(13) . . . no
C6 C6A C7 111.34(16) . . . no
C6 C6A C10A 111.62(15) . . . no
O C6B N5 121.28(13) . . .
yes
N5 C6B C6C 111.0(8) . . .
yes
O C6B C6C 123.9(8) . . .
yes
C6B C6C C7B 106.1(15) . . . no
C6B C6C C10C 111.7(15) . . . no
C7B C6C C10C 112.8(19) . . . no
C6A C7 C8 111.95(15) . . . no
C6C C7B C8B 105.3(12) . . . no
C7 C8 C9 111.37(17) . . . no
C7B C8B C9B 110.5(16) . . . no
C8 C9 C10 111.68(14) . . . no
C8B C9B C10B 103.9(18) . . . no
C9 C10 C10A 110.51(14) . . . no
C6A C10A C10 109.40(14) . . . no
C6A C10A C11 110.58(11) . . . no
C10 C10A C11 114.82(12) . . . no
C9B C10B C10C 105.3(11) . . . no
C10B C10C C11B 106.2(12) . . . no
C6C C10C C11B 102.9(18) . . . no
C6C C10C C10B 106.8(15) . . . no
C4A C11 C10A 117.75(12) . . . no
C1 C11 C10A 123.96(12) . . . no
C1 C11 C4A 117.96(12) . . . no
C1 C11B C4A 117.96(12) . . . no
C1 C11B C10C 124.3(8) . . . no
C4A C11B C10C 111.2(7) . . . no
C2 C1 H1 118.1(10) . . . no
C11 C1 H1 120.2(10) . . . no
C11B C1 H1 120.2(10) . . . no
C1 C2 H2 119.4(10) . . . no
C3 C2 H2 121.1(10) . . . no
C2 C3 H3 119.3(11) . . . no
C4 C3 H3 120.4(11) . . . no
C3 C4 H4 122.9(9) . . . no
C4A C4 H4 117.3(9) . . . no
C6 C6A H61 105.1(10) . . . no
C7 C6A H61 110.3(9) . . . no
C10A C6A H61 106.9(11) . . . no
C10C C6C H62 108.76 . . . no
C6B C6C H62 108.39 . . . no
C7B C6C H62 108.88 . . . no
C6A C7 H71 108.9(10) . . . no
H71 C7 H72 108.0(15) . . . no
C6A C7 H72 108.0(9) . . . no
C8 C7 H71 110.6(10) . . . no
C8 C7 H72 109.3(10) . . . no
C6C C7B H74 110.66 . . . no
C8B C7B H73 110.65 . . . no
C8B C7B H74 110.64 . . . no
C6C C7B H73 110.75 . . . no
H73 C7B H74 108.85 . . . no
C7 C8 H82 109.3(11) . . . no
C9 C8 H81 109.5(11) . . . no
C7 C8 H81 110.1(11) . . . no
C9 C8 H82 112.5(12) . . . no
H81 C8 H82 103.7(15) . . . no
C9B C8B H83 109.71 . . . no
C9B C8B H84 109.39 . . . no
H83 C8B H84 108.22 . . . no
C7B C8B H84 109.53 . . . no
C7B C8B H83 109.40 . . . no
H91 C9 H92 107.3(15) . . . no
C10 C9 H92 109.1(10) . . . no
C8 C9 H91 110.8(12) . . . no
C8 C9 H92 110.5(11) . . . no
C10 C9 H91 107.3(11) . . . no
C8B C9B H93 111.09 . . . no
C8B C9B H94 110.88 . . . no
H93 C9B H94 109.52 . . . no
C10B C9B H93 110.75 . . . no
C10B C9B H94 110.60 . . . no
C9 C10 H101 108.1(9) . . . no
H101 C10 H102 109.7(14) . . . no
C9 C10 H102 108.8(9) . . . no
C10A C10 H101 108.9(9) . . . no
C10A C10 H102 110.8(10) . . . no
C6A C10A H103 106.8(8) . . . no
C10 C10A H103 107.9(9) . . . no
C11 C10A H103 107.0(9) . . . no
C9B C10B H104 110.74 . . . no
C9B C10B H105 110.53 . . . no
C10C C10B H104 110.83 . . . no
C10C C10B H105 110.60 . . . no
H104 C10B H105 108.81 . . . no
C6C C10C H106 113.22 . . . no
C10B C10C H106 113.59 . . . no
C11B C10C H106 113.26 . . . no
# End of Crystallographic Information File