#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:09:08 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717450.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_7717450
loop_
_publ_author_name
'Wang, Wenlong'
'Li, Cunyao'
'Wang, Wenhao'
'Qiu, Yuqin'
'Liu, Hongguang'
'Lu, Jinlong'
'Zhan, Yizhou'
'Yan, Li'
'Ding, Yunjie'
_publ_section_title
;
 Modular synthesis of triphenylphosphine-derived cage ligands for
 rhodium-catalyzed hydroformylation applications.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              207
_journal_page_last               214
_journal_paper_doi               10.1039/d4dt02627f
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         '0.04(C60 H50 F12 N6 P2), 0.04(C H2 Cl2)'
_chemical_formula_sum            'C H Cl0.01 F N P'
_chemical_formula_weight         77.23
_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_Hall           'P 65 2 (0 0 1)'
_space_group_name_H-M_alt        'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-15 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            155
_cell_length_a                   23.8636(12)
_cell_length_b                   23.8636(12)
_cell_length_c                   22.2433(10)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.50
_cell_volume                     10969.9(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37707
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.173
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1311 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             5907
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 1105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1826P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2522
_refine_ls_wR_factor_ref         0.3238
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3606
_reflns_number_total             8447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02627f2.cif
_cod_data_source_block           mo_20191127_3_0m_a
_cod_depositor_comments
'Adding full bibliography for 7717449--7717451.cif.'
_cod_original_cell_volume        10969.9(12)
_cod_database_code               7717450
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H00E(0.5) H00F(0.5)
3.a Ternary CH refined with riding coordinates:
 C009(H009), C011(H011), C012(H012)
3.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00N(H00C,H00D), C00Z(H00E,H00F), C013(H01A,H01B), C014(H01C,
 H01D), C015(H01E,H01F), C016(H01G,H01H)
3.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00W(H00W), C00X(H00X), N00Y(H00Y), C010(H010)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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
P001 P 0.58007(16) 0.60894(17) 0.73142(9) 0.1207(11) Uani 1 1 d . . . . .
Cl00 Cl 0.3413(2) 0.56414(17) 0.76702(12) 0.1528(13) Uani 1 1 d . . . . .
F003 F 0.4538(3) 0.7277(3) 0.72922(18) 0.1116(16) Uani 1 1 d . . . . .
F004 F 0.4816(3) 0.6551(3) 0.54293(19) 0.133(2) Uani 1 1 d . . . . .
N005 N 0.3760(3) 0.7107(3) 0.6268(2) 0.0844(16) Uani 1 1 d . . . . .
F006 F 0.4941(4) 0.3755(4) 0.6203(3) 0.159(3) Uani 1 1 d . . . . .
C007 C 0.4258(4) 0.7147(4) 0.6031(3) 0.0844(19) Uani 1 1 d . . . . .
H007 H 0.438420 0.733139 0.564622 0.101 Uiso 1 1 calc R . . . .
F008 F 0.3455(5) 0.4109(4) 0.7180(4) 0.177(3) Uani 1 1 d . . . . .
C009 C 0.3356(4) 0.7272(4) 0.5903(3) 0.0790(18) Uani 1 1 d . . . . .
H009 H 0.358331 0.747178 0.552240 0.095 Uiso 1 1 calc R . . . .
F00A F 0.5126(5) 0.3835(5) 0.7986(4) 0.202(4) Uani 1 1 d . . . . .
C00B C 0.5371(4) 0.6424(4) 0.6900(3) 0.095(2) Uani 1 1 d . . . . .
C00C C 0.4762(4) 0.6953(4) 0.6957(3) 0.087(2) Uani 1 1 d . . . . .
F00D F 0.2955(5) 0.2116(6) 0.5498(4) 0.190(3) Uani 1 1 d . . . . .
C00E C 0.4649(4) 0.6914(4) 0.6336(3) 0.083(2) Uani 1 1 d . . . . .
C00F C 0.3225(5) 0.7750(4) 0.6243(3) 0.090(2) Uani 1 1 d . . . . .
H00A H 0.305743 0.757760 0.664451 0.108 Uiso 1 1 calc R . . . .
H00B H 0.363145 0.815951 0.629314 0.108 Uiso 1 1 calc R . . . .
C00G C 0.5174(6) 0.5254(5) 0.7402(3) 0.114(4) Uani 1 1 d . . . . .
C00H C 0.4927(4) 0.6620(5) 0.6035(3) 0.096(2) Uani 1 1 d . . . . .
C00I C 0.3975(7) 0.3721(6) 0.4937(4) 0.115(3) Uani 1 1 d . . . . .
C00J C 0.3952(9) 0.2932(9) 0.5895(4) 0.141(5) Uani 1 1 d . . . . .
C00K C 0.4913(12) 0.4214(11) 0.7731(5) 0.165(7) Uani 1 1 d . . . . .
C00L C 0.4469(8) 0.3552(8) 0.5788(5) 0.131(4) Uani 1 1 d . . . . .
N00M N 0.3412(8) 0.2089(7) 0.6660(5) 0.158(4) Uani 1 1 d . . . . .
C00N C 0.2746(5) 0.7872(5) 0.5917(4) 0.114(3) Uani 1 1 d . . . . .
H00C H 0.294853 0.811829 0.555070 0.137 Uiso 1 1 calc R . . . .
H00D H 0.263529 0.813746 0.617224 0.137 Uiso 1 1 calc R . . . .
C00O C 0.5275(5) 0.6377(5) 0.6288(3) 0.107(3) Uani 1 1 d . . . . .
H00O H 0.544947 0.617711 0.604819 0.129 Uiso 1 1 calc R . . . .
C00P C 0.4234(10) 0.3914(8) 0.7575(5) 0.145(5) Uani 1 1 d . . . . .
C00Q C 0.5120(4) 0.6738(4) 0.7231(3) 0.097(2) Uani 1 1 d . . . . .
H00Q H 0.519915 0.680011 0.764663 0.117 Uiso 1 1 calc R . . . .
C00R C 0.4070(10) 0.4354(9) 0.7344(5) 0.153(5) Uani 1 1 d . . . . .
C00S C 0.4555(8) 0.5026(8) 0.7234(5) 0.133(4) Uani 1 1 d . . . . .
H00S H 0.443559 0.530337 0.704481 0.160 Uiso 1 1 calc R . . . .
C00T C 0.3510(9) 0.3143(9) 0.4994(5) 0.136(4) Uani 1 1 d . . . . .
H00T H 0.317414 0.297634 0.470875 0.164 Uiso 1 1 calc R . . . .
C00U C 0.3912(10) 0.2512(9) 0.6433(6) 0.160(6) Uani 1 1 d . . . . .
H00U H 0.430465 0.258649 0.660226 0.192 Uiso 1 1 calc R . . . .
C00V C 0.3486(9) 0.2758(8) 0.5459(7) 0.151(4) Uani 1 1 d . . . . .
C00W C 0.5364(8) 0.4857(8) 0.7655(4) 0.135(4) Uani 1 1 d . . . . .
H00W H 0.579542 0.501845 0.777492 0.162 Uiso 1 1 calc R . . . .
C00X C 0.4493(6) 0.3934(6) 0.5350(4) 0.123(4) Uani 1 1 d . . . . .
H00X H 0.485525 0.435024 0.531181 0.148 Uiso 1 1 calc R . . . .
N00Y N 0.3921(8) 0.2828(8) 0.7746(4) 0.169(5) Uani 1 1 d . . . . .
H00Y H 0.431749 0.292412 0.782064 0.203 Uiso 1 1 calc R . . . .
C00Z C 0.3059(5) 0.6119(10) 0.750000 0.134(5) Uani 1 2 d S T P . .
H00E H 0.311288 0.639767 0.784408 0.160 Uiso 0.5 1 calc R . . . .
H00F H 0.328479 0.639768 0.715593 0.160 Uiso 0.5 1 calc R . . . .
C010 C 0.3797(10) 0.3273(9) 0.7636(5) 0.166(6) Uani 1 1 d . . . . .
H010 H 0.335868 0.314985 0.759111 0.199 Uiso 1 1 calc R . . . .
C011 C 0.3395(11) 0.2139(9) 0.7748(6) 0.188(7) Uani 1 1 d . . . . .
H011 H 0.296629 0.210850 0.772515 0.226 Uiso 1 1 calc R . . . .
C012 C 0.3501(10) 0.1814(8) 0.7207(6) 0.173(6) Uani 1 1 d . . . . .
H012 H 0.394389 0.187687 0.721854 0.208 Uiso 1 1 calc R . . . .
C013 C 0.3460(12) 0.1836(9) 0.8340(6) 0.219(9) Uani 1 1 d . . . . .
H01A H 0.391267 0.195140 0.839682 0.263 Uiso 1 1 calc R . . . .
H01B H 0.333379 0.201014 0.867935 0.263 Uiso 1 1 calc R . . . .
C014 C 0.3065(15) 0.1156(10) 0.8326(7) 0.240(11) Uani 1 1 d . . . . .
H01C H 0.262182 0.105500 0.841241 0.288 Uiso 1 1 calc R . . . .
H01D H 0.320038 0.098337 0.866093 0.288 Uiso 1 1 calc R . . . .
C015 C 0.3039(11) 0.0785(8) 0.7783(7) 0.203(8) Uani 1 1 d . . . . .
H01E H 0.343215 0.075319 0.776834 0.244 Uiso 1 1 calc R . . . .
H01F H 0.267010 0.034520 0.782083 0.244 Uiso 1 1 calc R . . . .
C016 C 0.2979(12) 0.1056(8) 0.7217(7) 0.221(10) Uani 1 1 d . . . . .
H01G H 0.254206 0.099148 0.717704 0.265 Uiso 1 1 calc R . . . .
H01H H 0.305648 0.083846 0.687993 0.265 Uiso 1 1 calc R . . . .
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C00G P001 C00B 101.6(4) . . ?
C00I P001 C00B 101.1(4) 10_666 . ?
C00I P001 C00G 101.3(5) 10_666 . ?
C007 N005 C009 118.3(6) . . ?
N005 C007 H007 118.9 . . ?
N005 C007 C00E 122.1(7) . . ?
C00E C007 H007 118.9 . . ?
N005 C009 C009 107.8(5) . 10_666 ?
N005 C009 H009 109.3 . . ?
N005 C009 C00F 109.6(6) . . ?
C009 C009 H009 109.3 10_666 . ?
C00F C009 C009 111.5(5) . 10_666 ?
C00F C009 H009 109.3 . . ?
C00O C00B P001 124.6(5) . . ?
C00O C00B C00Q 118.2(7) . . ?
C00Q C00B P001 117.2(5) . . ?
F003 C00C C00E 117.4(6) . . ?
C00Q C00C F003 118.2(6) . . ?
C00Q C00C C00E 124.2(6) . . ?
C00C C00E C007 124.7(6) . . ?
C00H C00E C007 122.3(6) . . ?
C00H C00E C00C 113.0(6) . . ?
C009 C00F H00A 109.3 . . ?
C009 C00F H00B 109.3 . . ?
H00A C00F H00B 108.0 . . ?
C00N C00F C009 111.5(7) . . ?
C00N C00F H00A 109.3 . . ?
C00N C00F H00B 109.3 . . ?
C00S C00G P001 123.3(8) . . ?
C00S C00G C00W 121.0(13) . . ?
C00W C00G P001 115.7(11) . . ?
C00E C00H F004 115.6(6) . . ?
C00O C00H F004 118.9(6) . . ?
C00O C00H C00E 125.5(6) . . ?
C00T C00I P001 117.3(10) . 10_666 ?
C00T C00I C00X 117.1(11) . . ?
C00X C00I P001 125.6(10) . 10_666 ?
C00L C00J C00U 124.0(15) . . ?
C00V C00J C00L 110.7(13) . . ?
C00V C00J C00U 125.2(18) . . ?
F00A C00K C00P 118.0(18) . . ?
F00A C00K C00W 116.6(18) . . ?
C00W C00K C00P 125.5(12) . . ?
F006 C00L C00J 113.7(12) . . ?
C00X C00L F006 121.4(15) . . ?
C00X C00L C00J 124.7(13) . . ?
C00U N00M C012 114.7(16) . . ?
C00F C00N C00N 113.2(6) . 10_666 ?
C00F C00N H00C 108.9 . . ?
C00F C00N H00D 108.9 . . ?
C00N C00N H00C 108.9 10_666 . ?
C00N C00N H00D 108.9 10_666 . ?
H00C C00N H00D 107.8 . . ?
C00B C00O H00O 120.3 . . ?
C00H C00O C00B 119.3(7) . . ?
C00H C00O H00O 120.3 . . ?
C00R C00P C00K 112.5(17) . . ?
C010 C00P C00K 124.9(14) . . ?
C010 C00P C00R 122.6(19) . . ?
C00B C00Q H00Q 120.2 . . ?
C00C C00Q C00B 119.7(6) . . ?
C00C C00Q H00Q 120.2 . . ?
F008 C00R C00P 115.8(18) . . ?
F008 C00R C00S 122.1(10) . . ?
C00P C00R C00S 121.8(17) . . ?
C00G C00S C00R 120.3(11) . . ?
C00G C00S H00S 119.9 . . ?
C00R C00S H00S 119.9 . . ?
C00I C00T H00T 119.2 . . ?
C00I C00T C00V 121.7(15) . . ?
C00V C00T H00T 119.2 . . ?
C00J C00U H00U 117.4 . . ?
N00M C00U C00J 125.3(16) . . ?
N00M C00U H00U 117.4 . . ?
C00J C00V F00D 115.7(15) . . ?
C00T C00V F00D 119.0(16) . . ?
C00T C00V C00J 125.2(18) . . ?
C00G C00W C00K 118.8(13) . . ?
C00G C00W H00W 120.6 . . ?
C00K C00W H00W 120.6 . . ?
C00I C00X H00X 119.8 . . ?
C00L C00X C00I 120.4(13) . . ?
C00L C00X H00X 119.8 . . ?
C010 N00Y H00Y 119.8 . . ?
C010 N00Y C011 120.5(16) . . ?
C011 N00Y H00Y 119.8 . . ?
Cl00 C00Z Cl00 112.0(11) 11_556 . ?
Cl00 C00Z H00E 109.2 11_556 . ?
Cl00 C00Z H00E 109.2 . . ?
Cl00 C00Z H00F 109.2 11_556 . ?
Cl00 C00Z H00F 109.2 . . ?
H00E C00Z H00F 107.9 . . ?
C00P C010 H010 116.7 . . ?
N00Y C010 C00P 126.5(18) . . ?
N00Y C010 H010 116.7 . . ?
N00Y C011 H011 110.6 . . ?
N00Y C011 C012 107.3(14) . . ?
N00Y C011 C013 107.0(16) . . ?
C012 C011 H011 110.6 . . ?
C012 C011 C013 110.7(13) . . ?
C013 C011 H011 110.6 . . ?
N00M C012 C011 109.5(11) . . ?
N00M C012 H012 109.8 . . ?
N00M C012 C016 108.4(15) . . ?
C011 C012 H012 109.8 . . ?
C011 C012 C016 109.4(15) . . ?
C016 C012 H012 109.8 . . ?
C011 C013 H01A 109.5 . . ?
C011 C013 H01B 109.5 . . ?
H01A C013 H01B 108.1 . . ?
C014 C013 C011 110.7(17) . . ?
C014 C013 H01A 109.5 . . ?
C014 C013 H01B 109.5 . . ?
C013 C014 H01C 107.2 . . ?
C013 C014 H01D 107.2 . . ?
C013 C014 C015 120.6(16) . . ?
H01C C014 H01D 106.8 . . ?
C015 C014 H01C 107.2 . . ?
C015 C014 H01D 107.2 . . ?
C014 C015 H01E 108.5 . . ?
C014 C015 H01F 108.5 . . ?
H01E C015 H01F 107.5 . . ?
C016 C015 C014 115.3(14) . . ?
C016 C015 H01E 108.5 . . ?
C016 C015 H01F 108.5 . . ?
C012 C016 H01G 110.0 . . ?
C012 C016 H01H 110.0 . . ?
C015 C016 C012 108.6(16) . . ?
C015 C016 H01G 110.0 . . ?
C015 C016 H01H 110.0 . . ?
H01G C016 H01H 108.3 . . ?
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
P001 C00B 1.832(7) . ?
P001 C00G 1.808(13) . ?
P001 C00I 1.786(11) 10_666 ?
Cl00 C00Z 1.764(12) . ?
F003 C00C 1.362(8) . ?
F004 C00H 1.368(8) . ?
N005 C007 1.261(9) . ?
N005 C009 1.455(9) . ?
F006 C00L 1.345(14) . ?
C007 H007 0.9400 . ?
C007 C00E 1.467(10) . ?
F008 C00R 1.331(18) . ?
C009 C009 1.530(15) 10_666 ?
C009 H009 0.9900 . ?
C009 C00F 1.527(10) . ?
F00A C00K 1.363(14) . ?
C00B C00O 1.376(10) . ?
C00B C00Q 1.382(10) . ?
C00C C00E 1.401(9) . ?
C00C C00Q 1.343(10) . ?
F00D C00V 1.421(18) . ?
C00E C00H 1.360(10) . ?
C00F H00A 0.9800 . ?
C00F H00B 0.9800 . ?
C00F C00N 1.500(12) . ?
C00G C00S 1.348(16) . ?
C00G C00W 1.359(14) . ?
C00H C00O 1.350(10) . ?
C00I C00T 1.273(18) . ?
C00I C00X 1.415(14) . ?
C00J C00L 1.394(19) . ?
C00J C00U 1.534(17) . ?
C00J C00V 1.373(19) . ?
C00K C00P 1.45(2) . ?
C00K C00W 1.37(2) . ?
C00L C00X 1.315(16) . ?
N00M C00U 1.22(2) . ?
N00M C012 1.449(16) . ?
C00N C00N 1.52(2) 10_666 ?
C00N H00C 0.9800 . ?
C00N H00D 0.9800 . ?
C00O H00O 0.9400 . ?
C00P C00R 1.389(17) . ?
C00P C010 1.36(2) . ?
C00Q H00Q 0.9400 . ?
C00R C00S 1.46(2) . ?
C00S H00S 0.9400 . ?
C00T H00T 0.9400 . ?
C00T C00V 1.365(17) . ?
C00U H00U 0.9400 . ?
C00W H00W 0.9400 . ?
C00X H00X 0.9400 . ?
N00Y H00Y 0.8700 . ?
N00Y C010 1.262(17) . ?
N00Y C011 1.49(2) . ?
C00Z H00E 0.9800 . ?
C00Z H00F 0.9800 . ?
C010 H010 0.9400 . ?
C011 H011 0.9900 . ?
C011 C012 1.520(18) . ?
C011 C013 1.546(18) . ?
C012 H012 0.9900 . ?
C012 C016 1.60(3) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 C014 1.41(2) . ?
C014 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 C015 1.48(2) . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C015 C016 1.45(2) . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
