#------------------------------------------------------------------------------
#$Date: 2025-08-18 18:02:58 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/06/1520618.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_1520618
loop_
_publ_author_name
'Engle, Keary M.'
'Pfeifer, Lukas'
'Pidgeon, George W.'
'Giuffredi, Guy T.'
'Thompson, Amber L.'
'Paton, Robert S.'
'Brown, John M.'
'Gouverneur, Véronique'
_publ_section_title
;
 Coordination diversity in hydrogen-bonded homoleptic fluoride--alcohol
 complexes modulates reactivity
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5293
_journal_paper_doi               10.1039/C5SC01812A
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H36 N, 4(C10 H16 O), F'
_chemical_formula_sum            'C56 H100 F N O4'
_chemical_formula_weight         870.41
_chemical_melting_point          ?
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             13-04-26
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2015-05-19 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.6111(1)
_cell_length_b                   15.6111(1)
_cell_length_c                   10.5050(1)
_cell_measurement_reflns_used    12745
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      3
_cell_volume                     2560.14(3)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5329
_diffrn_reflns_theta_full        75.425
_diffrn_reflns_theta_max         76.964
_diffrn_reflns_theta_min         2.831
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     1255
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.0002767
_refine_ls_shift/su_mean         0.0000177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 1.04P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1565
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1565
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3442
_reflns_number_total             5329
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.48
_oxford_diffrn_Wilson_scale      0.03
_oxford_refine_ls_r_factor_ref   0.0582
_oxford_refine_ls_scale          6.5(3)
_oxford_reflns_number_all        3520
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 041gwp12
_cod_data_source_file            c5sc01812a2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520618--1520631.cif.
;
_cod_original_sg_symbol_H-M      'P -4 '
_cod_original_formula_sum        'C56 H100 F1 N1 O4'
_cod_database_code               1520618
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
REM EQUIV PART(1001,OCC) PART(1002,OCC) 
REM WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
RIDE C(32,U'S) C(132,U'S) 
RIDE O   (   1,X'S) H   (  12,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 182,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 192,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE O   (   2,X'S) H   (  21,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 262,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) H   (1222,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) H   (1242,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 126,X'S) H   (1262,X'S) H   (1261,X'S) 
RIDE C   ( 127,X'S) H   (1272,X'S) H   (1271,X'S) 
RIDE C   ( 128,X'S) H   (1282,X'S) H   (1281,X'S) 
RIDE C   ( 129,X'S) H   (1292,X'S) H   (1291,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) 
CONT C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) 
RIDE C   (  33,X'S) H   ( 332,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) H   ( 353,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) H   (1332,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) 
RIDE C   ( 135,X'S) H   (1352,X'S) H   (1353,X'S) H   (1351,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 452,X'S) H   ( 453,X'S) H   ( 451,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
SAME  N(31)  C(32)  C(33)  C(34)  C(35)  AND 
CONT  N(31)  C(132)  C(133)  C(134)  C(135) 
SIMU  0.01   N(31)  C(32)  C(33)  C(34)  C(35)  AND 
CONT  N(31)  C(132)  C(133)  C(134)  C(135) 
DELU  0.01   N(31)  C(32)  C(33)  C(34)  C(35)  AND 
CONT  N(31)  C(132)  C(133)  C(134)  C(135) 
REM CONT  N(41)  C(42)  C(43)  C(44)  C(45) 
SAME  O(1)  C(11)  C(12)  C(16)  C(17) 
CONT  C(13)  C(14)  C(15)  C(19)  C(20)  C(18)  AND 
CONT  O(1)  C(11)  C(16)  C(17)  C(12) 
CONT  C(15)  C(19)  C(20)  C(18)  C(13)  C(14)  AND 
CONT  O(1)  C(11)  C(17)  C(12)  C(16) 
CONT  C(20)  C(18)  C(13)  C(14)  C(15)  C(19)  AND 
CONT  O(2)  C(21)  C(22)  C(26)  C(27) 
CONT  C(23)  C(24)  C(25)  C(29)  C(30)  C(28)  AND 
CONT  O(2)  C(21)  C(26)  C(27)  C(22) 
CONT  C(25)  C(29)  C(30)  C(28)  C(23)  C(24)  AND 
CONT  O(2)  C(21)  C(27)  C(22)  C(26) 
CONT  C(30)  C(28)  C(23)  C(24)  C(25)  C(29)  AND 
CONT  O(102)  C(121)  C(122)  C(126)  C(127) 
CONT  C(123)  C(124)  C(125)  C(129)  C(130)  C(128)  AND 
CONT  O(102)  C(121)  C(126)  C(127)  C(122) 
CONT  C(125)  C(129)  C(130)  C(128)  C(123)  C(124)  AND 
CONT  O(102)  C(121)  C(127)  C(122)  C(126) 
CONT  C(130)  C(128)  C(123)  C(124)  C(125)  C(129) 
SIMU  0.01  O(1)  C(11)  C(12)  C(16)  C(17) 
CONT  C(13)  C(14)  C(15)  C(19)  C(20)  C(18)  AND 
CONT  O(1)  C(11)  C(16)  C(17)  C(12) 
CONT  C(15)  C(19)  C(20)  C(18)  C(13)  C(14)  AND 
CONT  O(1)  C(11)  C(17)  C(12)  C(16) 
CONT  C(20)  C(18)  C(13)  C(14)  C(15)  C(19)  AND 
CONT  O(2)  C(21)  C(22)  C(26)  C(27) 
CONT  C(23)  C(24)  C(25)  C(29)  C(30)  C(28)  AND 
CONT  O(2)  C(21)  C(26)  C(27)  C(22) 
CONT  C(25)  C(29)  C(30)  C(28)  C(23)  C(24)  AND 
CONT  O(2)  C(21)  C(27)  C(22)  C(26) 
CONT  C(30)  C(28)  C(23)  C(24)  C(25)  C(29)  AND 
CONT  O(102)  C(121)  C(122)  C(126)  C(127) 
CONT  C(123)  C(124)  C(125)  C(129)  C(130)  C(128)  AND 
CONT  O(102)  C(121)  C(126)  C(127)  C(122) 
CONT  C(125)  C(129)  C(130)  C(128)  C(123)  C(124)  AND 
CONT  O(102)  C(121)  C(127)  C(122)  C(126) 
CONT  C(130)  C(128)  C(123)  C(124)  C(125)  C(129) 
DELU  0.01  O(1)  C(11)  C(12)  C(16)  C(17) 
CONT  C(13)  C(14)  C(15)  C(19)  C(20)  C(18)  AND 
CONT  O(1)  C(11)  C(16)  C(17)  C(12) 
CONT  C(15)  C(19)  C(20)  C(18)  C(13)  C(14)  AND 
CONT  O(1)  C(11)  C(17)  C(12)  C(16) 
CONT  C(20)  C(18)  C(13)  C(14)  C(15)  C(19)  AND 
CONT  O(2)  C(21)  C(22)  C(26)  C(27) 
CONT  C(23)  C(24)  C(25)  C(29)  C(30)  C(28)  AND 
CONT  O(2)  C(21)  C(26)  C(27)  C(22) 
CONT  C(25)  C(29)  C(30)  C(28)  C(23)  C(24)  AND 
CONT  O(2)  C(21)  C(27)  C(22)  C(26) 
CONT  C(30)  C(28)  C(23)  C(24)  C(25)  C(29)  AND 
CONT  O(102)  C(121)  C(122)  C(126)  C(127) 
CONT  C(123)  C(124)  C(125)  C(129)  C(130)  C(128)  AND 
CONT  O(102)  C(121)  C(126)  C(127)  C(122) 
CONT  C(125)  C(129)  C(130)  C(128)  C(123)  C(124)  AND 
CONT  O(102)  C(121)  C(127)  C(122)  C(126) 
CONT  C(130)  C(128)  C(123)  C(124)  C(125)  C(129) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.0000 0.0000 1.0000 0.0354 1.0000 Uani S T . . .
O1 O 0.02580(14) 0.11973(12) 0.83372(17) 0.0685 1.0000 Uani D . . . .
C11 C 0.03491(10) 0.20649(9) 0.87228(13) 0.0382 1.0000 Uani D . . . .
C12 C 0.12517(13) 0.23753(14) 0.8441(2) 0.0531 1.0000 Uani D . . . .
C13 C 0.13469(11) 0.33128(12) 0.8830(2) 0.0590 1.0000 Uani D . . . .
C14 C 0.07107(18) 0.38465(12) 0.8110(2) 0.0565 1.0000 Uani D . . . .
C15 C -0.01896(12) 0.35528(11) 0.84126(17) 0.0485 1.0000 Uani D . . . .
C16 C -0.02846(12) 0.26221(14) 0.80068(17) 0.0451 1.0000 Uani D . . . .
C17 C 0.01791(13) 0.21540(12) 1.01546(19) 0.0436 1.0000 Uani D . . . .
C18 C 0.11815(14) 0.33891(14) 1.0258(2) 0.0543 1.0000 Uani D . . . .
C19 C -0.03558(12) 0.36299(13) 0.9834(2) 0.0466 1.0000 Uani D . . . .
C20 C 0.02833(12) 0.30938(11) 1.05589(15) 0.0395 1.0000 Uani D . . . .
F2 F 0.5000 0.5000 0.5000 0.0510 1.0000 Uani S T . . .
O2 O 0.51320(18) 0.36712(17) 0.6603(3) 0.0647 0.7500 Uani D . . 1 1
C21 C 0.46312(13) 0.29387(13) 0.6270(2) 0.0401 0.7500 Uani D . . 1 1
C22 C 0.47692(16) 0.27094(18) 0.4874(3) 0.0463 0.7500 Uani D . . 1 1
C23 C 0.42330(17) 0.19147(16) 0.4526(2) 0.0480 0.7500 Uani D . . 1 1
C24 C 0.4498(2) 0.11734(15) 0.5354(3) 0.0598 0.7500 Uani D . . 1 1
C25 C 0.43491(19) 0.13967(15) 0.6755(2) 0.0628 0.7500 Uani D . . 1 1
C26 C 0.48915(17) 0.21753(19) 0.7092(3) 0.0568 0.7500 Uani D . . 1 1
C27 C 0.36827(19) 0.31241(16) 0.6483(3) 0.0507 0.7500 Uani D . . 1 1
C28 C 0.32976(18) 0.21177(19) 0.4741(3) 0.0557 0.7500 Uani D . . 1 1
C29 C 0.3417(2) 0.1600(2) 0.6973(3) 0.0668 0.7500 Uani D . . 1 1
C30 C 0.31491(14) 0.23427(17) 0.6132(2) 0.0572 0.7500 Uani D . . 1 1
O102 O 0.4525(6) 0.3859(4) 0.6653(7) 0.0600 0.2500 Uani D . . 1 2
C121 C 0.4466(4) 0.2979(3) 0.6305(5) 0.0546 0.2500 Uani D . . 1 2
C122 C 0.4474(6) 0.2889(4) 0.4864(6) 0.0622 0.2500 Uani D . . 1 2
C123 C 0.4419(6) 0.1940(4) 0.4492(5) 0.0650 0.2500 Uani D . . 1 2
C124 C 0.5172(6) 0.1460(4) 0.5060(7) 0.0643 0.2500 Uani D . . 1 2
C125 C 0.5154(5) 0.1535(4) 0.6495(6) 0.0583 0.2500 Uani D . . 1 2
C126 C 0.5223(4) 0.2481(4) 0.6855(6) 0.0539 0.2500 Uani D . . 1 2
C127 C 0.3639(4) 0.2596(4) 0.6817(7) 0.0612 0.2500 Uani D . . 1 2
C128 C 0.3591(6) 0.1578(5) 0.5000(8) 0.0706 0.2500 Uani D . . 1 2
C129 C 0.4324(7) 0.1174(4) 0.7006(6) 0.0611 0.2500 Uani D . . 1 2
C130 C 0.3573(5) 0.1653(4) 0.6437(8) 0.0670 0.2500 Uani D . . 1 2
N31 N 0.0000 0.0000 0.5000 0.0328 1.0000 Uani DS T . . .
C32 C 0.02463(18) 0.07272(11) 0.41222(11) 0.0381 0.259(9) Uani D . P 2 1
C33 C 0.0283(10) 0.1623(6) 0.4729(5) 0.0438 0.259(9) Uani D . P 2 1
C34 C 0.0561(7) 0.2260(6) 0.3753(8) 0.0545 0.259(9) Uani D . P 2 1
C35 C 0.1472(8) 0.2313(8) 0.3543(13) 0.0596 0.259(9) Uani D . P 2 1
C132 C 0.02463(18) 0.07272(11) 0.41222(11) 0.0381 0.741(9) Uani D . P 2 2
C133 C 0.0587(4) 0.1519(3) 0.4748(3) 0.0449 0.741(9) Uani D . P 2 2
C134 C 0.0854(5) 0.2153(3) 0.3740(3) 0.0645 0.741(9) Uani D . P 2 2
C135 C 0.1036(4) 0.3013(3) 0.4193(4) 0.0608 0.741(9) Uani D . P 2 2
N41 N 0.5000 0.5000 1.0000 0.0215 1.0000 Uani S T . . .
C42 C 0.57648(14) 0.48748(16) 0.9119(2) 0.0263 1.0000 Uani . . . . .
C43 C 0.66295(16) 0.48362(17) 0.9793(3) 0.0334 1.0000 Uani . . . . .
C44 C 0.73163(17) 0.44714(17) 0.8922(3) 0.0361 1.0000 Uani . . . . .
C45 C 0.72284(18) 0.35232(19) 0.8698(3) 0.0466 1.0000 Uani . . . . .
H121 H 0.1647 0.2017 0.8884 0.0644 1.0000 Uiso R . . . .
H122 H 0.1325 0.2337 0.7528 0.0629 1.0000 Uiso R . . . .
H131 H 0.1925 0.3497 0.8604 0.0708 1.0000 Uiso R . . . .
H142 H 0.0785 0.4458 0.8351 0.0685 1.0000 Uiso R . . . .
H141 H 0.0801 0.3782 0.7214 0.0687 1.0000 Uiso R . . . .
H151 H -0.0597 0.3907 0.7941 0.0586 1.0000 Uiso R . . . .
H161 H -0.0848 0.2433 0.8223 0.0549 1.0000 Uiso R . . . .
H162 H -0.0190 0.2556 0.7077 0.0537 1.0000 Uiso R . . . .
H171 H 0.0598 0.1819 1.0620 0.0524 1.0000 Uiso R . . . .
H172 H -0.0396 0.1979 1.0385 0.0529 1.0000 Uiso R . . . .
H182 H 0.1262 0.3977 1.0541 0.0649 1.0000 Uiso R . . . .
H181 H 0.1592 0.3012 1.0680 0.0636 1.0000 Uiso R . . . .
H192 H -0.0274 0.4235 1.0084 0.0555 1.0000 Uiso R . . . .
H191 H -0.0946 0.3420 1.0032 0.0564 1.0000 Uiso R . . . .
H201 H 0.0181 0.3167 1.1478 0.0460 1.0000 Uiso R . . . .
H221 H 0.5385 0.2588 0.4720 0.0558 0.7500 Uiso R . . 1 1
H222 H 0.4588 0.3196 0.4340 0.0552 0.7500 Uiso R . . 1 1
H231 H 0.4331 0.1765 0.3625 0.0579 0.7500 Uiso R . . 1 1
H241 H 0.5122 0.1077 0.5235 0.0718 0.7500 Uiso R . . 1 1
H242 H 0.4174 0.0664 0.5107 0.0724 0.7500 Uiso R . . 1 1
H251 H 0.4520 0.0929 0.7300 0.0762 0.7500 Uiso R . . 1 1
H262 H 0.4833 0.2329 0.7991 0.0677 0.7500 Uiso R . . 1 1
H261 H 0.5472 0.2059 0.6843 0.0666 0.7500 Uiso R . . 1 1
H271 H 0.3574 0.3219 0.7402 0.0604 0.7500 Uiso R . . 1 1
H272 H 0.3503 0.3622 0.5971 0.0610 0.7500 Uiso R . . 1 1
H281 H 0.3125 0.2611 0.4193 0.0670 0.7500 Uiso R . . 1 1
H282 H 0.2950 0.1612 0.4536 0.0669 0.7500 Uiso R . . 1 1
H291 H 0.3341 0.1736 0.7866 0.0803 0.7500 Uiso R . . 1 1
H292 H 0.3048 0.1106 0.6747 0.0805 0.7500 Uiso R . . 1 1
H301 H 0.2529 0.2486 0.6259 0.0695 0.7500 Uiso R . . 1 1
H1221 H 0.4993 0.3144 0.4505 0.0748 0.2500 Uiso R . . 1 2
H1222 H 0.3975 0.3179 0.4528 0.0748 0.2500 Uiso R . . 1 2
H1231 H 0.4438 0.1884 0.3562 0.0780 0.2500 Uiso R . . 1 2
H1241 H 0.5702 0.1706 0.4750 0.0771 0.2500 Uiso R . . 1 2
H1242 H 0.5139 0.0861 0.4819 0.0770 0.2500 Uiso R . . 1 2
H1251 H 0.5633 0.1213 0.6860 0.0701 0.2500 Uiso R . . 1 2
H1262 H 0.5233 0.2550 0.7774 0.0638 0.2500 Uiso R . . 1 2
H1261 H 0.5745 0.2708 0.6490 0.0641 0.2500 Uiso R . . 1 2
H1272 H 0.3625 0.2649 0.7730 0.0727 0.2500 Uiso R . . 1 2
H1271 H 0.3158 0.2904 0.6450 0.0729 0.2500 Uiso R . . 1 2
H1282 H 0.3560 0.0976 0.4770 0.0841 0.2500 Uiso R . . 1 2
H1281 H 0.3107 0.1877 0.4642 0.0841 0.2500 Uiso R . . 1 2
H1292 H 0.4311 0.1225 0.7923 0.0730 0.2500 Uiso R . . 1 2
H1291 H 0.4286 0.0575 0.6775 0.0729 0.2500 Uiso R . . 1 2
H1301 H 0.3030 0.1414 0.6761 0.0802 0.2500 Uiso R . . 1 2
H322 H -0.0195 0.0761 0.3486 0.0457 0.259(9) Uiso R . P 2 1
H321 H 0.0786 0.0587 0.3720 0.0459 0.259(9) Uiso R . P 2 1
H332 H 0.0715 0.1608 0.5402 0.0589 0.259(9) Uiso R . P 2 1
H331 H -0.0265 0.1785 0.5086 0.0591 0.259(9) Uiso R . P 2 1
H342 H 0.0357 0.2814 0.4038 0.0802 0.259(9) Uiso R . P 2 1
H341 H 0.0283 0.2120 0.2954 0.0801 0.259(9) Uiso R . P 2 1
H352 H 0.1593 0.2781 0.2970 0.0979 0.259(9) Uiso R . P 2 1
H351 H 0.1751 0.2419 0.4346 0.0980 0.259(9) Uiso R . P 2 1
H353 H 0.1691 0.1793 0.3189 0.0979 0.259(9) Uiso R . P 2 1
H1321 H 0.0668 0.0495 0.3532 0.0448 0.741(9) Uiso R . P 2 2
H1322 H -0.0261 0.0881 0.3676 0.0448 0.741(9) Uiso R . P 2 2
H1331 H 0.1078 0.1409 0.5283 0.0549 0.741(9) Uiso R . P 2 2
H1332 H 0.0131 0.1761 0.5252 0.0556 0.741(9) Uiso R . P 2 2
H1341 H 0.1346 0.1942 0.3252 0.0789 0.741(9) Uiso R . P 2 2
H1342 H 0.0344 0.2225 0.3184 0.0792 0.741(9) Uiso R . P 2 2
H1352 H 0.1077 0.3403 0.3498 0.0910 0.741(9) Uiso R . P 2 2
H1353 H 0.1568 0.3008 0.4655 0.0909 0.741(9) Uiso R . P 2 2
H1351 H 0.0577 0.3200 0.4757 0.0909 0.741(9) Uiso R . P 2 2
H421 H 0.5747 0.5368 0.8541 0.0307 1.0000 Uiso R . . . .
H422 H 0.5664 0.4340 0.8675 0.0301 1.0000 Uiso R . . . .
H431 H 0.6796 0.5421 1.0031 0.0390 1.0000 Uiso R . . . .
H432 H 0.6592 0.4466 1.0562 0.0390 1.0000 Uiso R . . . .
H441 H 0.7876 0.4544 0.9334 0.0441 1.0000 Uiso R . . . .
H442 H 0.7306 0.4765 0.8089 0.0444 1.0000 Uiso R . . . .
H452 H 0.7698 0.3353 0.8161 0.0706 1.0000 Uiso R . . . .
H453 H 0.7235 0.3221 0.9510 0.0688 1.0000 Uiso R . . . .
H451 H 0.6684 0.3404 0.8267 0.0688 1.0000 Uiso R . . . .
H12 H 0.0146 0.0819 0.8912 0.1032 1.0000 Uiso R . . . .
H21 H 0.4942 0.4081 0.6111 0.0972 1.0000 Uiso R . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 . O1 H12 . 118.3 no
O1 . C11 C12 . 109.96(5) yes
O1 . C11 C16 . 109.88(5) yes
C12 . C11 C16 . 108.99(5) yes
O1 . C11 C17 . 110.41(5) yes
C12 . C11 C17 . 108.81(5) yes
C16 . C11 C17 . 108.75(5) yes
C11 . C12 C13 . 110.12(5) yes
C11 . C12 H121 . 108.6 no
C13 . C12 H121 . 111.6 no
C11 . C12 H122 . 106.5 no
C13 . C12 H122 . 108.2 no
H121 . C12 H122 . 111.7 no
C12 . C13 C14 . 109.44(5) yes
C12 . C13 C18 . 108.74(5) yes
C14 . C13 C18 . 109.90(5) yes
C12 . C13 H131 . 107.9 no
C14 . C13 H131 . 109.0 no
C18 . C13 H131 . 111.9 no
C13 . C14 C15 . 109.91(5) yes
C13 . C14 H142 . 109.1 no
C15 . C14 H142 . 110.3 no
C13 . C14 H141 . 109.9 no
C15 . C14 H141 . 108.2 no
H142 . C14 H141 . 109.6 no
C14 . C15 C16 . 108.73(5) yes
C14 . C15 C19 . 109.96(5) yes
C16 . C15 C19 . 109.52(5) yes
C14 . C15 H151 . 109.1 no
C16 . C15 H151 . 109.5 no
C19 . C15 H151 . 110.0 no
C15 . C16 C11 . 110.20(5) yes
C15 . C16 H161 . 108.5 no
C11 . C16 H161 . 107.8 no
C15 . C16 H162 . 111.1 no
C11 . C16 H162 . 109.3 no
H161 . C16 H162 . 109.8 no
C11 . C17 C20 . 109.85(5) yes
C11 . C17 H171 . 109.2 no
C20 . C17 H171 . 107.8 no
C11 . C17 H172 . 112.3 no
C20 . C17 H172 . 107.3 no
H171 . C17 H172 . 110.3 no
C13 . C18 C20 . 109.79(5) yes
C13 . C18 H182 . 110.6 no
C20 . C18 H182 . 110.1 no
C13 . C18 H181 . 106.7 no
C20 . C18 H181 . 109.3 no
H182 . C18 H181 . 110.2 no
C15 . C19 C20 . 109.83(5) yes
C15 . C19 H192 . 108.3 no
C20 . C19 H192 . 108.0 no
C15 . C19 H191 . 109.6 no
C20 . C19 H191 . 108.8 no
H192 . C19 H191 . 112.2 no
C17 . C20 C18 . 109.41(5) yes
C17 . C20 C19 . 108.67(5) yes
C18 . C20 C19 . 109.83(5) yes
C17 . C20 H201 . 111.4 no
C18 . C20 H201 . 108.7 no
C19 . C20 H201 . 108.9 no
C21 . O2 H21 . 104.8 no
O2 . C21 C22 . 110.22(5) yes
O2 . C21 C26 . 109.95(5) yes
C22 . C21 C26 . 108.83(5) yes
O2 . C21 C27 . 110.10(5) yes
C22 . C21 C27 . 108.80(5) yes
C26 . C21 C27 . 108.90(5) yes
C21 . C22 C23 . 109.91(5) yes
C21 . C22 H221 . 109.8 no
C23 . C22 H221 . 109.5 no
C21 . C22 H222 . 109.0 no
C23 . C22 H222 . 109.2 no
H221 . C22 H222 . 109.4 no
C22 . C23 C24 . 109.43(6) yes
C22 . C23 C28 . 108.70(6) yes
C24 . C23 C28 . 109.86(6) yes
C22 . C23 H231 . 109.5 no
C24 . C23 H231 . 109.3 no
C28 . C23 H231 . 110.1 no
C23 . C24 C25 . 109.83(5) yes
C23 . C24 H241 . 108.2 no
C25 . C24 H241 . 107.7 no
C23 . C24 H242 . 109.3 no
C25 . C24 H242 . 111.2 no
H241 . C24 H242 . 110.6 no
C24 . C25 C26 . 108.70(6) yes
C24 . C25 C29 . 109.90(6) yes
C26 . C25 C29 . 109.46(6) yes
C24 . C25 H251 . 110.9 no
C26 . C25 H251 . 108.2 no
C29 . C25 H251 . 109.7 no
C21 . C26 C25 . 110.12(5) yes
C21 . C26 H262 . 109.2 no
C25 . C26 H262 . 111.6 no
C21 . C26 H261 . 104.1 no
C25 . C26 H261 . 108.2 no
H262 . C26 H261 . 113.4 no
C21 . C27 C30 . 110.11(5) yes
C21 . C27 H271 . 109.7 no
C30 . C27 H271 . 105.2 no
C21 . C27 H272 . 110.2 no
C30 . C27 H272 . 110.2 no
H271 . C27 H272 . 111.4 no
C23 . C28 C30 . 109.86(5) yes
C23 . C28 H281 . 109.6 no
C30 . C28 H281 . 109.6 no
C23 . C28 H282 . 109.4 no
C30 . C28 H282 . 108.2 no
H281 . C28 H282 . 110.1 no
C25 . C29 C30 . 109.87(5) yes
C25 . C29 H291 . 108.1 no
C30 . C29 H291 . 111.3 no
C25 . C29 H292 . 111.1 no
C30 . C29 H292 . 107.2 no
H291 . C29 H292 . 109.2 no
C27 . C30 C28 . 109.51(6) yes
C27 . C30 C29 . 108.71(6) yes
C28 . C30 C29 . 109.93(6) yes
C27 . C30 H301 . 108.5 no
C28 . C30 H301 . 109.1 no
C29 . C30 H301 . 111.1 no
C121 . O102 H21 . 104.3 no
O102 . C121 C122 . 110.13(5) yes
O102 . C121 C126 . 110.08(5) yes
C122 . C121 C126 . 108.83(5) yes
O102 . C121 C127 . 110.07(5) yes
C122 . C121 C127 . 108.84(5) yes
C126 . C121 C127 . 108.85(5) yes
C121 . C122 C123 . 110.01(6) yes
C121 . C122 H1221 . 110.7 no
C123 . C122 H1221 . 110.0 no
C121 . C122 H1222 . 108.2 no
C123 . C122 H1222 . 108.3 no
H1221 . C122 H1222 . 109.5 no
C122 . C123 C124 . 109.47(6) yes
C122 . C123 C128 . 108.69(6) yes
C124 . C123 C128 . 109.88(6) yes
C122 . C123 H1231 . 109.7 no
C124 . C123 H1231 . 108.9 no
C128 . C123 H1231 . 110.2 no
C123 . C124 C125 . 109.84(6) yes
C123 . C124 H1241 . 109.6 no
C125 . C124 H1241 . 108.6 no
C123 . C124 H1242 . 109.4 no
C125 . C124 H1242 . 109.5 no
H1241 . C124 H1242 . 109.8 no
C124 . C125 C126 . 108.70(6) yes
C124 . C125 C129 . 109.91(6) yes
C126 . C125 C129 . 109.46(6) yes
C124 . C125 H1251 . 109.6 no
C126 . C125 H1251 . 110.2 no
C129 . C125 H1251 . 108.9 no
C121 . C126 C125 . 110.06(6) yes
C121 . C126 H1262 . 109.3 no
C125 . C126 H1262 . 110.8 no
C121 . C126 H1261 . 108.3 no
C125 . C126 H1261 . 108.4 no
H1262 . C126 H1261 . 109.9 no
C121 . C127 C130 . 110.06(6) yes
C121 . C127 H1272 . 109.7 no
C130 . C127 H1272 . 109.9 no
C121 . C127 H1271 . 108.8 no
C130 . C127 H1271 . 108.7 no
H1272 . C127 H1271 . 109.7 no
C123 . C128 C130 . 109.85(6) yes
C123 . C128 H1282 . 108.5 no
C130 . C128 H1282 . 108.8 no
C123 . C128 H1281 . 110.6 no
C130 . C128 H1281 . 109.6 no
H1282 . C128 H1281 . 109.4 no
C125 . C129 C130 . 109.86(6) yes
C125 . C129 H1292 . 109.9 no
C130 . C129 H1292 . 109.7 no
C125 . C129 H1291 . 108.9 no
C130 . C129 H1291 . 109.4 no
H1292 . C129 H1291 . 109.1 no
C127 . C130 C128 . 109.49(6) yes
C127 . C130 C129 . 108.72(6) yes
C128 . C130 C129 . 109.90(6) yes
C127 . C130 H1301 . 109.4 no
C128 . C130 H1301 . 109.3 no
C129 . C130 H1301 . 110.1 no
C32 2_556 N31 C32 3_555 111.83(2) yes
C32 2_556 N31 C32 4_556 104.85(4) yes
C32 3_555 N31 C32 4_556 111.83(2) yes
C32 2_556 N31 C32 . 111.83(2) yes
C32 3_555 N31 C32 . 104.85(4) yes
C32 4_556 N31 C32 . 111.83(2) yes
C132 2_556 N31 C132 3_555 111.83(2) yes
C132 2_556 N31 C132 4_556 104.85(4) yes
C132 3_555 N31 C132 4_556 111.83(2) yes
C132 2_556 N31 C132 . 111.83(2) yes
C132 3_555 N31 C132 . 104.85(4) yes
C132 4_556 N31 C132 . 111.83(2) yes
N31 . C32 C33 . 116.07(10) yes
N31 . C32 H322 . 106.4 no
C33 . C32 H322 . 105.4 no
N31 . C32 H321 . 108.5 no
C33 . C32 H321 . 110.7 no
H322 . C32 H321 . 109.4 no
C32 . C33 C34 . 109.42(10) yes
C32 . C33 H332 . 107.7 no
C34 . C33 H332 . 108.2 no
C32 . C33 H331 . 111.4 no
C34 . C33 H331 . 110.4 no
H332 . C33 H331 . 109.6 no
C33 . C34 C35 . 115.45(10) yes
C33 . C34 H342 . 106.7 no
C35 . C34 H342 . 108.6 no
C33 . C34 H341 . 108.3 no
C35 . C34 H341 . 108.7 no
H342 . C34 H341 . 108.8 no
C34 . C35 H352 . 109.4 no
C34 . C35 H351 . 108.8 no
H352 . C35 H351 . 109.1 no
C34 . C35 H353 . 111.4 no
H352 . C35 H353 . 109.3 no
H351 . C35 H353 . 108.9 no
N31 . C132 C133 . 116.25(8) yes
N31 . C132 H1321 . 106.3 no
C133 . C132 H1321 . 110.3 no
N31 . C132 H1322 . 106.2 no
C133 . C132 H1322 . 107.7 no
H1321 . C132 H1322 . 110.1 no
C132 . C133 C134 . 109.33(9) yes
C132 . C133 H1331 . 113.0 no
C134 . C133 H1331 . 107.8 no
C132 . C133 H1332 . 107.5 no
C134 . C133 H1332 . 109.5 no
H1331 . C133 H1332 . 109.7 no
C133 . C134 C135 . 115.46(10) yes
C133 . C134 H1341 . 111.3 no
C135 . C134 H1341 . 109.2 no
C133 . C134 H1342 . 105.4 no
C135 . C134 H1342 . 104.1 no
H1341 . C134 H1342 . 111.0 no
C134 . C135 H1352 . 110.7 no
C134 . C135 H1353 . 109.0 no
H1352 . C135 H1353 . 109.4 no
C134 . C135 H1351 . 109.5 no
H1352 . C135 H1351 . 108.9 no
H1353 . C135 H1351 . 109.3 no
C42 2_567 N41 C42 4_657 105.19(18) yes
C42 2_567 N41 C42 3_665 111.65(9) yes
C42 4_657 N41 C42 3_665 111.65(9) yes
C42 2_567 N41 C42 . 111.65(9) yes
C42 4_657 N41 C42 . 111.65(9) yes
C42 3_665 N41 C42 . 105.19(18) yes
N41 . C42 C43 . 114.64(17) yes
N41 . C42 H421 . 104.7 no
C43 . C42 H421 . 110.0 no
N41 . C42 H422 . 106.0 no
C43 . C42 H422 . 109.4 no
H421 . C42 H422 . 111.9 no
C42 . C43 C44 . 111.1(2) yes
C42 . C43 H431 . 108.4 no
C44 . C43 H431 . 108.3 no
C42 . C43 H432 . 110.3 no
C44 . C43 H432 . 108.2 no
H431 . C43 H432 . 110.4 no
C43 . C44 C45 . 113.5(2) yes
C43 . C44 H441 . 108.6 no
C45 . C44 H441 . 105.3 no
C43 . C44 H442 . 110.4 no
C45 . C44 H442 . 108.4 no
H441 . C44 H442 . 110.5 no
C44 . C45 H452 . 107.1 no
C44 . C45 H453 . 109.8 no
H452 . C45 H453 . 111.8 no
C44 . C45 H451 . 109.7 no
H452 . C45 H451 . 109.7 no
H453 . C45 H451 . 108.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C11 . 1.421(2) yes
O1 H12 . 0.862 no
C11 C12 . 1.519(3) yes
C11 C16 . 1.517(2) yes
C11 C17 . 1.534(2) yes
C12 C13 . 1.527(3) yes
C12 H121 . 0.954 no
C12 H122 . 0.968 no
C13 C14 . 1.501(3) yes
C13 C18 . 1.527(3) yes
C13 H131 . 0.976 no
C14 C15 . 1.512(3) yes
C14 H142 . 0.995 no
C14 H141 . 0.957 no
C15 C16 . 1.521(2) yes
C15 C19 . 1.520(2) yes
C15 H151 . 0.977 no
C16 H161 . 0.954 no
C16 H162 . 0.993 no
C17 C20 . 1.536(2) yes
C17 H171 . 0.970 no
C17 H172 . 0.969 no
C18 C20 . 1.509(3) yes
C18 H182 . 0.972 no
C18 H181 . 0.976 no
C19 C20 . 1.509(2) yes
C19 H192 . 0.989 no
C19 H191 . 0.999 no
C20 H201 . 0.985 no
O2 C21 . 1.429(3) yes
O2 H21 . 0.874 no
C21 C22 . 1.526(3) yes
C21 C26 . 1.526(3) yes
C21 C27 . 1.525(3) yes
C22 C23 . 1.541(3) yes
C22 H221 . 0.992 no
C22 H222 . 0.985 no
C23 C24 . 1.506(3) yes
C23 C28 . 1.511(3) yes
C23 H231 . 0.986 no
C24 C25 . 1.531(3) yes
C24 H241 . 0.994 no
C24 H242 . 0.977 no
C25 C26 . 1.523(3) yes
C25 C29 . 1.506(3) yes
C25 H251 . 0.965 no
C26 H262 . 0.979 no
C26 H261 . 0.961 no
C27 C30 . 1.522(3) yes
C27 H271 . 0.991 no
C27 H272 . 0.986 no
C28 C30 . 1.521(3) yes
C28 H281 . 0.999 no
C28 H282 . 0.982 no
C29 C30 . 1.516(3) yes
C29 H291 . 0.970 no
C29 H292 . 0.993 no
C30 H301 . 1.003 no
O102 C121 . 1.425(5) yes
O102 H21 . 0.932 no
C121 C122 . 1.521(4) yes
C121 C126 . 1.529(4) yes
C121 C127 . 1.521(4) yes
C122 C123 . 1.534(4) yes
C122 H1221 . 0.979 no
C122 H1222 . 0.969 no
C123 C124 . 1.516(4) yes
C123 C128 . 1.508(4) yes
C123 H1231 . 0.982 no
C124 C125 . 1.512(4) yes
C124 H1241 . 0.969 no
C124 H1242 . 0.971 no
C125 C126 . 1.527(4) yes
C125 C129 . 1.511(4) yes
C125 H1251 . 0.979 no
C126 H1262 . 0.971 no
C126 H1261 . 0.968 no
C127 C130 . 1.529(4) yes
C127 H1272 . 0.963 no
C127 H1271 . 0.971 no
C128 C130 . 1.514(4) yes
C128 H1282 . 0.971 no
C128 H1281 . 0.966 no
C129 C130 . 1.513(4) yes
C129 H1292 . 0.967 no
C129 H1291 . 0.969 no
C130 H1301 . 0.987 no
N31 C32 2_556 1.5122(19) yes
N31 C32 3_555 1.5122(19) yes
N31 C32 4_556 1.5122(19) yes
N31 C32 . 1.5122(19) yes
N31 C132 2_556 1.5122(19) yes
N31 C132 3_555 1.5122(19) yes
N31 C132 4_556 1.5122(19) yes
N31 C132 . 1.5122(19) yes
C32 C33 . 1.538(9) yes
C32 H322 . 0.962 no
C32 H321 . 0.967 no
C33 C34 . 1.493(9) yes
C33 H332 . 0.977 no
C33 H331 . 0.968 no
C34 C35 . 1.442(9) yes
C34 H342 . 0.967 no
C34 H341 . 0.969 no
C35 H352 . 0.965 no
C35 H351 . 0.964 no
C35 H353 . 0.957 no
C132 C133 . 1.498(4) yes
C132 H1321 . 0.974 no
C132 H1322 . 0.951 no
C133 C134 . 1.508(5) yes
C133 H1331 . 0.966 no
C133 H1332 . 0.965 no
C134 C135 . 1.453(6) yes
C134 H1341 . 0.980 no
C134 H1342 . 0.994 no
C135 H1352 . 0.953 no
C135 H1353 . 0.963 no
C135 H1351 . 0.974 no
N41 C42 2_567 1.523(2) yes
N41 C42 4_657 1.523(2) yes
N41 C42 3_665 1.523(2) yes
N41 C42 . 1.523(2) yes
C42 C43 . 1.525(3) yes
C42 H421 . 0.981 no
C42 H422 . 0.970 no
C43 C44 . 1.520(4) yes
C43 H431 . 0.981 no
C43 H432 . 0.994 no
C44 C45 . 1.505(4) yes
C44 H441 . 0.981 no
C44 H442 . 0.988 no
C45 H452 . 0.963 no
C45 H453 . 0.975 no
C45 H451 . 0.981 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C125 H261 O2 . 130.0 1.025 2.584 3.336(6) yes
C125 H1251 C135 4_656 123.47 0.979 2.401 3.053(6) yes
C32 H322 O1 4_556 158.27 0.962 2.594 3.506(6) yes
C132 H322 O1 4_556 158.27 0.962 2.594 3.506(6) yes
C35 H351 C28 . 123.5 0.964 2.494 3.131(6) yes
C32 H1321 O1 2_556 157.34 0.974 2.433 3.353(6) yes
C132 H1321 O1 2_556 157.34 0.974 2.433 3.353(6) yes
C135 H1352 C125 2_566 128.90 0.953 2.363 3.053(6) yes
C42 H421 O102 3_665 157.90 0.981 2.360 3.290(6) yes
C42 H422 O2 . 144.63 0.970 2.553 3.391(6) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139045666
