#------------------------------------------------------------------------------
#$Date: 2020-03-04 16:56:40 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557465.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_1557465
loop_
_publ_author_name
'Ma, Xiaoshuang'
'Tang, Zhenghua'
'Qin, Lubing'
'Peng, Jin'
'Li, Ligui'
'Chen, Shaowei'
_publ_section_title
;
Unravelling the formation mechanism of alkynyl protected gold clusters: a
case study of phenylacetylene stabilized Au144 molecules.
;
_journal_issue 5
_journal_name_full Nanoscale
_journal_page_first 2980
_journal_page_last 2986
_journal_paper_doi 10.1039/c9nr10930g
_journal_volume 12
_journal_year 2020
_chemical_formula_moiety 'C32 H20'
_chemical_formula_sum 'C32 H20'
_chemical_formula_weight 404.48
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary iterative
_audit_creation_date 2019-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-19 deposited with the CCDC. 2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 94.6300(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.13910(10)
_cell_length_b 15.1547(2)
_cell_length_c 11.9272(2)
_cell_measurement_reflns_used 2802
_cell_measurement_temperature 149.99(10)
_cell_measurement_theta_max 73.1910
_cell_measurement_theta_min 4.6980
_cell_volume 1106.04(3)
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 149.99(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -91.00 -6.00 1.00 1.00 -- -41.14 125.00-150.00 85
2 \w -108.00 -20.00 1.00 1.00 -- -41.14 -38.00 60.00 88
3 \w -4.00 23.00 1.00 1.00 -- -41.14 57.00 -60.00 27
4 \w -68.00 -42.00 1.00 1.00 -- -41.14 57.00 -60.00 26
5 \w 101.00 177.00 1.00 1.00 -- 106.22 125.00 -30.00 76
6 \w 126.00 175.00 1.00 1.00 -- 106.22 125.00 -90.00 49
7 \w 33.00 105.00 1.00 1.00 -- 106.22 -45.00 -90.00 72
8 \w 110.00 137.00 1.00 1.00 -- 106.22 85.00-164.00 27
9 \w 25.00 94.00 1.00 1.00 -- 106.22 -94.00 60.00 69
10 \w 59.00 178.00 1.00 1.00 -- 106.22 15.00-180.00 119
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.1147057000
_diffrn_orient_matrix_UB_12 -0.0645591000
_diffrn_orient_matrix_UB_13 -0.0758090000
_diffrn_orient_matrix_UB_21 0.1972560000
_diffrn_orient_matrix_UB_22 0.0628957000
_diffrn_orient_matrix_UB_23 0.0006932000
_diffrn_orient_matrix_UB_31 0.1065797000
_diffrn_orient_matrix_UB_32 -0.0469593000
_diffrn_orient_matrix_UB_33 0.1050862000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0335
_diffrn_reflns_av_unetI/netI 0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 4204
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 73.088
_diffrn_reflns_theta_min 4.728
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 0.523
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.85822
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour 'clear red'
_exptl_crystal_density_diffrn 1.215
_exptl_crystal_description block
_exptl_crystal_F_000 424
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.12
_refine_diff_density_max 0.292
_refine_diff_density_min -0.411
_refine_diff_density_rms 0.090
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.040
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 145
_refine_ls_number_reflns 2164
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.040
_refine_ls_R_factor_all 0.0594
_refine_ls_R_factor_gt 0.0558
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+0.0891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1413
_refine_ls_wR_factor_ref 0.1479
_reflns_Friedel_coverage 0.000
_reflns_number_gt 1933
_reflns_number_total 2164
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
19031103.res created by SHELXL-2014/7
TITL 19031103_a.res in P2(1)/c
REM Old TITL 19031103 in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.124, Rweak 0.045, Alpha 0.020, Orientation as input
REM Formula found by SHELXT: C16
CELL 1.54184 6.1391 15.1547 11.9272 90 94.63 90
ZERR 2 0.0001 0.0002 0.0002 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H
UNIT 64 40
L.S. 4 0 0
PLAN 20
BOND $H
list 4
fmap 2 53
acta
REM
REM
REM
WGHT 0.095900 0.089100
FVAR 0.86058
C001 1 0.923120 0.521514 0.516662 11.00000 0.02692 0.03041 =
0.02269 0.00318 0.00231 -0.00065
C002 1 0.598785 0.603576 0.469919 11.00000 0.02650 0.02745 =
0.02455 -0.00179 0.00406 -0.00082
C003 1 0.468392 0.631000 0.397295 11.00000 0.02812 0.02820 =
0.02568 -0.00126 0.00254 -0.00023
C004 1 0.751623 0.566705 0.552554 11.00000 0.02470 0.02469 =
0.02482 0.00063 0.00278 -0.00116
C005 1 0.719837 0.575164 0.673389 11.00000 0.02864 0.02423 =
0.02429 0.00001 0.00301 -0.00217
C006 1 0.311508 0.659333 0.309934 11.00000 0.02836 0.02507 =
0.02480 0.00027 0.00018 -0.00243
C007 1 0.105109 0.688859 0.334789 11.00000 0.03069 0.02961 =
0.02654 0.00000 0.00404 -0.00065
AFIX 43
H007 2 0.069203 0.689999 0.409049 11.00000 -1.20000
AFIX 0
C008 1 0.887886 0.553240 0.754184 11.00000 0.03258 0.03365 =
0.02844 0.00234 0.00089 -0.00011
AFIX 43
H008 2 1.020729 0.532969 0.731926 11.00000 -1.20000
AFIX 0
C009 1 0.361208 0.656767 0.197049 11.00000 0.03150 0.03759 =
0.02690 -0.00120 0.00368 0.00225
AFIX 43
H009 2 0.497060 0.636534 0.179003 11.00000 -1.20000
AFIX 0
C00A 1 -0.046078 0.716390 0.249715 11.00000 0.02884 0.03236 =
0.03896 0.00126 0.00079 0.00248
AFIX 43
H00A 2 -0.182538 0.736428 0.267074 11.00000 -1.20000
AFIX 0
C00B 1 0.520875 0.604867 0.707816 11.00000 0.03077 0.03432 =
0.02938 -0.00279 0.00391 0.00121
AFIX 43
H00B 2 0.408194 0.620048 0.654495 11.00000 -1.20000
AFIX 0
C00C 1 0.208974 0.684183 0.112995 11.00000 0.04530 0.04465 =
0.02268 0.00102 0.00064 0.00091
AFIX 43
H00C 2 0.243090 0.682552 0.038458 11.00000 -1.20000
AFIX 0
C00D 1 0.005169 0.714211 0.138599 11.00000 0.03775 0.03849 =
0.03165 0.00573 -0.00839 0.00150
AFIX 43
H00D 2 -0.096579 0.732788 0.081478 11.00000 -1.20000
AFIX 0
C00E 1 0.490756 0.611811 0.821699 11.00000 0.04346 0.04582 =
0.03404 -0.00884 0.01525 -0.00236
AFIX 43
H00E 2 0.357306 0.630947 0.844460 11.00000 -1.20000
AFIX 0
C00F 1 0.658699 0.590340 0.901247 11.00000 0.05820 0.04944 =
0.02365 -0.00469 0.01007 -0.00845
AFIX 43
H00F 2 0.638305 0.595199 0.977420 11.00000 -1.20000
AFIX 0
C00G 1 0.857623 0.561550 0.867433 11.00000 0.04895 0.04342 =
0.02554 0.00501 -0.00460 -0.00410
AFIX 43
H00G 2 0.971016 0.547787 0.921029 11.00000 -1.20000
AFIX 0
HKLF 4
REM 19031103_a.res in P2(1)/c
REM R1 = 0.0558 for 1933 Fo > 4sig(Fo) and 0.0594 for all 2164 data
REM 145 parameters refined using 0 restraints
END
WGHT 0.0959 0.0891
REM Highest difference peak 0.292, deepest hole -0.411, 1-sigma level 0.090
Q1 1 0.4777 0.5811 0.4386 11.00000 0.05 0.29
Q2 1 0.5264 0.6630 0.7561 11.00000 0.05 0.25
Q3 1 0.3122 0.6012 0.2481 11.00000 0.05 0.20
Q4 1 0.4695 0.5452 0.2465 11.00000 0.05 0.19
Q5 1 0.0217 0.8234 0.2962 11.00000 0.05 0.19
Q6 1 0.7402 0.5585 0.2222 11.00000 0.05 0.18
Q7 1 0.9866 0.4241 0.6794 11.00000 0.05 0.18
Q8 1 0.2992 0.7019 0.6447 11.00000 0.05 0.18
Q9 1 0.6193 0.6426 0.4145 11.00000 0.05 0.18
Q10 1 0.4963 0.6946 0.8181 11.00000 0.05 0.17
Q11 1 -0.1490 0.8178 0.1965 11.00000 0.05 0.17
Q12 1 0.5632 0.5196 0.3320 11.00000 0.05 0.17
Q13 1 0.2779 0.5588 0.1643 11.00000 0.05 0.17
Q14 1 1.0953 0.4582 0.6745 11.00000 0.05 0.16
Q15 1 0.2356 0.5659 0.2750 11.00000 0.05 0.16
Q16 1 0.2441 0.7060 0.7040 11.00000 0.05 0.16
Q17 1 0.9610 0.4406 0.8325 11.00000 0.05 0.16
Q18 1 0.6123 0.5199 0.2207 11.00000 0.05 0.16
Q19 1 0.3871 0.5651 0.3373 11.00000 0.05 0.16
Q20 1 0.0679 0.8158 0.1944 11.00000 0.05 0.16
REM The information below was added by Olex2.
REM
REM R1 = 0.0558 for 1933 Fo > 4sig(Fo) and 0.0594 for all 4327 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.29, deepest hole -0.41
REM Mean Shift 0, Max Shift -0.001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0594
REM R1_gt = 0.0558
REM wR_ref = 0.1479
REM GOOF = 1.040
REM Shift_max = -0.001
REM Shift_mean = 0
REM Reflections_all = 4327
REM Reflections_gt = 1933
REM Parameters = n/a
REM Hole = -0.41
REM Peak = 0.29
REM Flack = n/a
;
_cod_data_source_file c9nr10930g2.cif
_cod_data_source_block 19031103
_cod_database_code 1557465
_shelx_shelxl_version_number 2014/7
_chemical_oxdiff_formula CH
_chemical_oxdiff_usercomment Max190311
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.49
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
C10(H007), C12(H008), C6(H009), C9(H00A), C16(H00B), C7(H00C), C8(H00D),
C15(H00E), C14(H00F), C13(H00G)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.592
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.92312(19) 0.52151(8) 0.51666(9) 0.0267(3) Uani 1 1 d . . . . .
C002 C 0.59879(18) 0.60358(8) 0.46992(9) 0.0261(3) Uani 1 1 d . . . . .
C003 C 0.46839(19) 0.63100(8) 0.39729(10) 0.0273(3) Uani 1 1 d . . . . .
C004 C 0.75162(18) 0.56671(8) 0.55255(10) 0.0247(3) Uani 1 1 d . . . . .
C005 C 0.71984(19) 0.57516(8) 0.67339(10) 0.0257(3) Uani 1 1 d . . . . .
C006 C 0.31151(19) 0.65933(8) 0.30993(10) 0.0262(3) Uani 1 1 d . . . . .
C007 C 0.10511(19) 0.68886(8) 0.33479(10) 0.0289(3) Uani 1 1 d . . . . .
H007 H 0.0692 0.6900 0.4090 0.035 Uiso 1 1 calc R . . . .
C008 C 0.8879(2) 0.55324(9) 0.75418(11) 0.0316(3) Uani 1 1 d . . . . .
H008 H 1.0207 0.5330 0.7319 0.038 Uiso 1 1 calc R . . . .
C009 C 0.3612(2) 0.65677(9) 0.19705(10) 0.0319(3) Uani 1 1 d . . . . .
H009 H 0.4971 0.6365 0.1790 0.038 Uiso 1 1 calc R . . . .
C00A C -0.0461(2) 0.71639(9) 0.24972(11) 0.0335(3) Uani 1 1 d . . . . .
H00A H -0.1825 0.7364 0.2671 0.040 Uiso 1 1 calc R . . . .
C00B C 0.5209(2) 0.60487(9) 0.70782(11) 0.0314(3) Uani 1 1 d . . . . .
H00B H 0.4082 0.6200 0.6545 0.038 Uiso 1 1 calc R . . . .
C00C C 0.2090(2) 0.68418(10) 0.11300(10) 0.0377(3) Uani 1 1 d . . . . .
H00C H 0.2431 0.6826 0.0385 0.045 Uiso 1 1 calc R . . . .
C00D C 0.0052(2) 0.71421(9) 0.13860(11) 0.0366(3) Uani 1 1 d . . . . .
H00D H -0.0966 0.7328 0.0815 0.044 Uiso 1 1 calc R . . . .
C00E C 0.4908(2) 0.61181(10) 0.82170(11) 0.0405(4) Uani 1 1 d . . . . .
H00E H 0.3573 0.6309 0.8445 0.049 Uiso 1 1 calc R . . . .
C00F C 0.6587(3) 0.59034(11) 0.90125(11) 0.0434(4) Uani 1 1 d . . . . .
H00F H 0.6383 0.5952 0.9774 0.052 Uiso 1 1 calc R . . . .
C00G C 0.8576(2) 0.56155(10) 0.86743(11) 0.0397(4) Uani 1 1 d . . . . .
H00G H 0.9710 0.5478 0.9210 0.048 Uiso 1 1 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
C001 0.0269(5) 0.0304(6) 0.0227(5) 0.0032(5) 0.0023(4) -0.0007(4)
C002 0.0265(6) 0.0275(6) 0.0245(6) -0.0018(5) 0.0041(4) -0.0008(4)
C003 0.0281(6) 0.0282(6) 0.0257(6) -0.0013(5) 0.0025(5) -0.0002(5)
C004 0.0247(6) 0.0247(6) 0.0248(6) 0.0006(4) 0.0028(4) -0.0012(4)
C005 0.0286(6) 0.0242(6) 0.0243(6) 0.0000(4) 0.0030(5) -0.0022(4)
C006 0.0284(6) 0.0251(6) 0.0248(6) 0.0003(4) 0.0002(5) -0.0024(4)
C007 0.0307(6) 0.0296(6) 0.0265(6) 0.0000(5) 0.0040(5) -0.0006(5)
C008 0.0326(6) 0.0336(7) 0.0284(6) 0.0023(5) 0.0009(5) -0.0001(5)
C009 0.0315(6) 0.0376(7) 0.0269(6) -0.0012(5) 0.0037(5) 0.0023(5)
C00A 0.0288(6) 0.0324(7) 0.0390(7) 0.0013(6) 0.0008(5) 0.0025(5)
C00B 0.0308(6) 0.0343(7) 0.0294(6) -0.0028(5) 0.0039(5) 0.0012(5)
C00C 0.0453(8) 0.0446(8) 0.0227(6) 0.0010(5) 0.0006(5) 0.0009(6)
C00D 0.0378(7) 0.0385(7) 0.0316(7) 0.0057(6) -0.0084(5) 0.0015(6)
C00E 0.0435(8) 0.0458(8) 0.0340(7) -0.0088(6) 0.0152(6) -0.0024(6)
C00F 0.0582(9) 0.0494(9) 0.0236(6) -0.0047(6) 0.0101(6) -0.0085(7)
C00G 0.0489(8) 0.0434(8) 0.0255(6) 0.0050(6) -0.0046(6) -0.0041(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
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
C001 C001 C004 178.51(17) 3_766 . ?
C003 C002 C004 176.88(12) . . ?
C002 C003 C006 177.34(13) . . ?
C001 C004 C002 117.83(10) . . ?
C001 C004 C005 121.35(10) . . ?
C002 C004 C005 120.79(10) . . ?
C008 C005 C004 120.38(11) . . ?
C008 C005 C00B 119.37(11) . . ?
C00B C005 C004 120.25(11) . . ?
C007 C006 C003 120.76(10) . . ?
C007 C006 C009 118.87(11) . . ?
C009 C006 C003 120.37(11) . . ?
C006 C007 H007 119.8 . . ?
C00A C007 C006 120.47(11) . . ?
C00A C007 H007 119.8 . . ?
C005 C008 H008 119.9 . . ?
C00G C008 C005 120.19(12) . . ?
C00G C008 H008 119.9 . . ?
C006 C009 H009 119.9 . . ?
C00C C009 C006 120.12(12) . . ?
C00C C009 H009 119.9 . . ?
C007 C00A H00A 119.9 . . ?
C007 C00A C00D 120.22(12) . . ?
C00D C00A H00A 119.9 . . ?
C005 C00B H00B 120.0 . . ?
C00E C00B C005 120.08(12) . . ?
C00E C00B H00B 120.0 . . ?
C009 C00C H00C 119.7 . . ?
C009 C00C C00D 120.60(12) . . ?
C00D C00C H00C 119.7 . . ?
C00A C00D C00C 119.73(12) . . ?
C00A C00D H00D 120.1 . . ?
C00C C00D H00D 120.1 . . ?
C00B C00E H00E 119.9 . . ?
C00F C00E C00B 120.15(12) . . ?
C00F C00E H00E 119.9 . . ?
C00E C00F H00F 120.0 . . ?
C00E C00F C00G 119.99(12) . . ?
C00G C00F H00F 120.0 . . ?
C008 C00G C00F 120.21(13) . . ?
C008 C00G H00G 119.9 . . ?
C00F C00G H00G 119.9 . . ?
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
C001 C001 1.239(2) 3_766 ?
C001 C004 1.3541(16) . ?
C002 C003 1.2049(17) . ?
C002 C004 1.4194(15) . ?
C003 C006 1.4268(16) . ?
C004 C005 1.4755(16) . ?
C005 C008 1.3939(17) . ?
C005 C00B 1.3943(17) . ?
C006 C007 1.3980(16) . ?
C006 C009 1.4049(17) . ?
C007 H007 0.9300 . ?
C007 C00A 1.3831(17) . ?
C008 H008 0.9300 . ?
C008 C00G 1.3840(19) . ?
C009 H009 0.9300 . ?
C009 C00C 1.3784(17) . ?
C00A H00A 0.9300 . ?
C00A C00D 1.3870(18) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.3895(18) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.3883(19) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.382(2) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.387(2) . ?
C00G H00G 0.9300 . ?