#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001882.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_7001882
loop_
_publ_author_name
'Constable, Edwin C.'
'Redondo, Ana Hernandez'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
_publ_section_title
;
 Copper(i) complexes of 6,6′-disubstituted
 2,2′-bipyridine dicarboxylic acids: new complexes for
 incorporation into copper-based dye sensitized solar cells (DSCs)
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6634
_journal_page_last               6644
_journal_paper_doi               10.1039/b901346f
_journal_year                    2009
_chemical_formula_moiety         'C24 H17 N2 O4, 2(C2 H F3 O2), C2 F3 O2'
_chemical_formula_sum            'C30 H19 F9 N2 O10'
_chemical_formula_weight         738.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-05-22
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                93.451(5)
_cell_angle_beta                 98.501(5)
_cell_angle_gamma                95.971(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0489(7)
_cell_length_b                   9.8221(8)
_cell_length_c                   17.5416(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1529.1(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      173
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33221
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         31.013
_diffrn_reflns_theta_min         2.291
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1798
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000191
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
3.24 4.04 2.22
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0966
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0638
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4614
_reflns_number_total             9445
_reflns_threshold_expression     I>1.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3012(9)
_oxford_structure_analysis_title 'ah161_2_173k_0m in P-1'
_cod_data_source_file            b901346f.txt
_cod_data_source_block           ah161_2_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1 '
_cod_database_code               7001882
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
_atom_site_attached_hydrogens
O1 O -0.2178(2) 0.7232(2) 0.36422(11) 0.0279 1.0000 Uani . . . . . .
O2 O -0.1367(2) 0.5799(2) 0.45072(12) 0.0345 1.0000 Uani . . . . . .
O3 O 0.6380(3) 0.1605(3) 0.51057(13) 0.0395 1.0000 Uani . . . . . .
O4 O 0.4531(2) 0.2425(2) 0.56204(12) 0.0354 1.0000 Uani . . . . . .
O5 O 0.5167(3) 0.2127(3) 0.75551(15) 0.0428 1.0000 Uani . . . . . .
O6 O 0.4438(3) -0.0047(2) 0.70777(14) 0.0388 1.0000 Uani . . . . . .
O7 O 0.7600(3) -0.3448(3) 0.84242(15) 0.0458 1.0000 Uani . . . . . .
O8 O 0.6421(3) -0.1578(3) 0.82301(14) 0.0433 1.0000 Uani . . . . . .
O9 O 0.7861(3) -0.1339(2) 0.70519(13) 0.0377 1.0000 Uani . . . . . .
O10 O 0.6678(3) 0.0079(3) 0.62942(13) 0.0397 1.0000 Uani . . . . . .
N1 N 0.2380(2) 0.6011(2) 0.27367(12) 0.0207 1.0000 Uani . . . . . .
N2 N 0.4624(2) 0.4602(2) 0.31008(12) 0.0194 1.0000 Uani . . . . . .
C1 C 0.1326(3) 0.6761(3) 0.24285(14) 0.0186 1.0000 Uani . . . . . .
C2 C 0.0129(3) 0.6923(3) 0.28270(14) 0.0195 1.0000 Uani . . . . . .
C3 C 0.0071(3) 0.6303(3) 0.35089(14) 0.0190 1.0000 Uani . . . . . .
C4 C 0.1185(3) 0.5508(3) 0.37999(14) 0.0214 1.0000 Uani . . . . . .
C5 C 0.2363(3) 0.5364(3) 0.33955(14) 0.0187 1.0000 Uani . . . . . .
C6 C 0.3665(3) 0.4588(3) 0.36105(14) 0.0180 1.0000 Uani . . . . . .
C7 C 0.3825(3) 0.3892(3) 0.42761(14) 0.0199 1.0000 Uani . . . . . .
C8 C 0.5056(3) 0.3157(3) 0.43990(14) 0.0192 1.0000 Uani . . . . . .
C9 C 0.6047(3) 0.3162(3) 0.38795(15) 0.0215 1.0000 Uani . . . . . .
C10 C 0.5817(3) 0.3908(3) 0.32266(15) 0.0205 1.0000 Uani . . . . . .
C11 C -0.1242(3) 0.6416(3) 0.39441(15) 0.0215 1.0000 Uani . . . . . .
C12 C 0.5273(3) 0.2360(3) 0.51063(16) 0.0231 1.0000 Uani . . . . . .
C13 C 0.1471(3) 0.7345(3) 0.16810(15) 0.0214 1.0000 Uani . . . . . .
C14 C 0.0914(3) 0.8573(3) 0.15230(17) 0.0294 1.0000 Uani . . . . . .
C15 C 0.1060(4) 0.9119(4) 0.0818(2) 0.0382 1.0000 Uani . . . . . .
C16 C 0.1769(4) 0.8443(4) 0.02901(18) 0.0395 1.0000 Uani . . . . . .
C17 C 0.2305(4) 0.7211(4) 0.04411(17) 0.0385 1.0000 Uani . . . . . .
C18 C 0.2153(3) 0.6651(3) 0.11342(16) 0.0276 1.0000 Uani . . . . . .
C19 C 0.6863(3) 0.3969(3) 0.26497(14) 0.0193 1.0000 Uani . . . . . .
C20 C 0.6691(3) 0.4849(3) 0.20524(16) 0.0247 1.0000 Uani . . . . . .
C21 C 0.7668(3) 0.4906(3) 0.15173(17) 0.0296 1.0000 Uani . . . . . .
C22 C 0.8841(3) 0.4104(3) 0.15688(17) 0.0289 1.0000 Uani . . . . . .
C23 C 0.9028(3) 0.3223(3) 0.21528(18) 0.0308 1.0000 Uani . . . . . .
C24 C 0.8055(3) 0.3159(3) 0.26882(17) 0.0269 1.0000 Uani . . . . . .
C25 C 0.4427(3) 0.1039(3) 0.75248(17) 0.0282 1.0000 Uani . . . . . .
C26 C 0.3310(4) 0.0797(3) 0.8082(2) 0.0451 1.0000 Uani D U . . . .
C27 C 0.6845(3) -0.2600(3) 0.86063(17) 0.0296 1.0000 Uani . . . . . .
C28 C 0.6292(5) -0.2606(4) 0.9395(2) 0.0441 1.0000 Uani . . . . . .
C29 C 0.7698(3) -0.0649(3) 0.64959(16) 0.0252 1.0000 Uani . . . . . .
C30 C 0.8923(3) -0.0651(3) 0.59721(18) 0.0369 1.0000 Uani D U . . . .
F1 F 0.2931(3) 0.1939(2) 0.83854(15) 0.0630 1.0000 Uani D U . . . .
F2 F 0.1922(4) 0.0271(4) 0.7631(3) 0.0572 0.7000 Uani D U . . . .
F3 F 0.3539(6) -0.0152(4) 0.8545(3) 0.0655 0.7000 Uani D U . . . .
F4 F 0.6001(3) -0.3878(3) 0.95872(14) 0.0653 1.0000 Uani . . . . . .
F5 F 0.7342(4) -0.1978(4) 0.99255(15) 0.1026 1.0000 Uani . . . . . .
F6 F 0.5057(4) -0.2050(4) 0.9404(2) 0.0996 1.0000 Uani . . . . . .
F7 F 0.9587(5) -0.1804(5) 0.6005(3) 0.0591 0.6500 Uani D U . . . .
F8 F 0.8245(4) -0.0792(5) 0.52201(16) 0.0568 0.6500 Uani D U . . . .
F9 F 0.9848(6) 0.0399(5) 0.6069(4) 0.0812 0.6500 Uani D U . . . .
F11 F 0.2229(11) -0.0154(9) 0.7943(6) 0.0676 0.3000 Uani D U . . . .
F12 F 0.4203(10) 0.0494(10) 0.8747(5) 0.0586 0.3000 Uani D U . . . .
F17 F 0.9005(8) 0.0440(8) 0.5557(5) 0.0571 0.3500 Uani D U . . . .
F18 F 1.0290(7) -0.0299(9) 0.6460(4) 0.0620 0.3500 Uani D U . . . .
F19 F 0.9054(11) -0.1768(8) 0.5614(6) 0.0726 0.3500 Uani D U . . . .
H1 H 0.3129 0.5936 0.2499 0.0269 1.0000 Uiso R . . . . .
H2 H -0.3028 0.7168 0.3758 0.0489 1.0000 Uiso R . . . . .
H3 H 0.6527 0.1054 0.5437 0.0690 1.0000 Uiso R . . . . .
H4 H 0.5132 -0.0065 0.6826 0.0652 1.0000 Uiso R . . . . .
H5 H 0.6687 -0.1452 0.7805 0.0553 1.0000 Uiso R . . . . .
H21 H -0.0634 0.7426 0.2629 0.0270 1.0000 Uiso R . . . . .
H41 H 0.1132 0.5087 0.4254 0.0272 1.0000 Uiso R . . . . .
H71 H 0.3144 0.3898 0.4623 0.0249 1.0000 Uiso R . . . . .
H91 H 0.6886 0.2690 0.3966 0.0295 1.0000 Uiso R . . . . .
H141 H 0.0436 0.9021 0.1881 0.0380 1.0000 Uiso R . . . . .
H151 H 0.0691 0.9954 0.0708 0.0499 1.0000 Uiso R . . . . .
H161 H 0.1886 0.8827 -0.0176 0.0520 1.0000 Uiso R . . . . .
H171 H 0.2772 0.6746 0.0077 0.0508 1.0000 Uiso R . . . . .
H181 H 0.2511 0.5824 0.1238 0.0379 1.0000 Uiso R . . . . .
H201 H 0.5917 0.5404 0.2023 0.0339 1.0000 Uiso R . . . . .
H211 H 0.7522 0.5475 0.1116 0.0388 1.0000 Uiso R . . . . .
H221 H 0.9524 0.4182 0.1218 0.0370 1.0000 Uiso R . . . . .
H231 H 0.9822 0.2675 0.2185 0.0409 1.0000 Uiso R . . . . .
H241 H 0.8192 0.2568 0.3084 0.0368 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 0.0033 0.0016 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'
N 0.0061 0.0033 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'
O 0.0106 0.0060 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'
F 0.0171 0.0103 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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 . O1 . H2 . 118.1 no
C12 . O3 . H3 . 120.2 no
C25 . O6 . H4 . 117.3 no
C27 . O8 . H5 . 119.9 no
C1 . N1 . C5 . 125.5(2) yes
C1 . N1 . H1 . 117.3 no
C5 . N1 . H1 . 117.3 no
C6 . N2 . C10 . 119.2(2) yes
N1 . C1 . C2 . 117.5(2) yes
N1 . C1 . C13 . 118.8(2) yes
C2 . C1 . C13 . 123.7(2) yes
C1 . C2 . C3 . 119.3(2) yes
C1 . C2 . H21 . 120.2 no
C3 . C2 . H21 . 120.5 no
C2 . C3 . C4 . 121.0(2) yes
C2 . C3 . C11 . 120.8(2) yes
C4 . C3 . C11 . 118.1(2) yes
C3 . C4 . C5 . 118.6(2) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 120.9 no
C4 . C5 . N1 . 118.1(2) yes
C4 . C5 . C6 . 127.0(2) yes
N1 . C5 . C6 . 114.9(2) yes
C5 . C6 . N2 . 114.1(2) yes
C5 . C6 . C7 . 121.9(2) yes
N2 . C6 . C7 . 124.0(2) yes
C6 . C7 . C8 . 116.6(2) yes
C6 . C7 . H71 . 122.5 no
C8 . C7 . H71 . 120.9 no
C7 . C8 . C9 . 119.9(2) yes
C7 . C8 . C12 . 119.0(2) yes
C9 . C8 . C12 . 121.1(2) yes
C8 . C9 . C10 . 120.0(2) yes
C8 . C9 . H91 . 120.2 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . N2 . 120.3(2) yes
C9 . C10 . C19 . 122.5(2) yes
N2 . C10 . C19 . 117.2(2) yes
C3 . C11 . O1 . 112.9(2) yes
C3 . C11 . O2 . 121.6(2) yes
O1 . C11 . O2 . 125.5(2) yes
C8 . C12 . O3 . 112.2(2) yes
C8 . C12 . O4 . 124.0(2) yes
O3 . C12 . O4 . 123.7(2) yes
C1 . C13 . C14 . 119.7(2) yes
C1 . C13 . C18 . 120.2(2) yes
C14 . C13 . C18 . 120.1(2) yes
C13 . C14 . C15 . 119.4(3) yes
C13 . C14 . H141 . 120.1 no
C15 . C14 . H141 . 120.6 no
C14 . C15 . C16 . 120.0(3) yes
C14 . C15 . H151 . 119.8 no
C16 . C15 . H151 . 120.2 no
C15 . C16 . C17 . 120.7(3) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 119.8(3) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 119.7 no
C13 . C18 . C17 . 119.9(3) yes
C13 . C18 . H181 . 120.0 no
C17 . C18 . H181 . 120.1 no
C10 . C19 . C20 . 120.7(2) yes
C10 . C19 . C24 . 121.3(2) yes
C20 . C19 . C24 . 118.0(2) yes
C19 . C20 . C21 . 120.6(3) yes
C19 . C20 . H201 . 119.2 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C22 . 120.4(3) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 120.0 no
C21 . C22 . C23 . 119.9(2) yes
C21 . C22 . H221 . 119.7 no
C23 . C22 . H221 . 120.3 no
C22 . C23 . C24 . 119.9(3) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 120.3 no
C19 . C24 . C23 . 121.1(3) yes
C19 . C24 . H241 . 119.4 no
C23 . C24 . H241 . 119.6 no
O6 . C25 . O5 . 129.2(3) yes
O6 . C25 . C26 . 111.1(3) yes
O5 . C25 . C26 . 119.8(3) yes
C25 . C26 . F1 . 113.1(3) yes
C25 . C26 . F2 . 106.7(3) yes
F1 . C26 . F2 . 99.7(3) yes
C25 . C26 . F3 . 116.5(3) yes
F1 . C26 . F3 . 116.1(3) yes
F2 . C26 . F3 . 102.0(4) yes
C25 . C26 . F11 . 121.5(5) yes
F1 . C26 . F11 . 113.1(6) yes
C25 . C26 . F12 . 103.1(4) yes
F1 . C26 . F12 . 95.4(5) yes
F11 . C26 . F12 . 106.3(7) yes
O8 . C27 . O7 . 128.5(3) yes
O8 . C27 . C28 . 111.5(3) yes
O7 . C27 . C28 . 120.0(3) yes
C27 . C28 . F4 . 110.8(3) yes
C27 . C28 . F5 . 109.3(3) yes
F4 . C28 . F5 . 107.6(3) yes
C27 . C28 . F6 . 113.3(3) yes
F4 . C28 . F6 . 105.8(3) yes
F5 . C28 . F6 . 109.8(4) yes
O10 . C29 . O9 . 128.9(3) yes
O10 . C29 . C30 . 114.9(2) yes
O9 . C29 . C30 . 116.2(3) yes
C29 . C30 . F7 . 111.5(3) yes
C29 . C30 . F8 . 108.7(3) yes
F7 . C30 . F8 . 100.1(4) yes
C29 . C30 . F9 . 114.4(3) yes
F7 . C30 . F9 . 112.5(4) yes
F8 . C30 . F9 . 108.6(4) yes
C29 . C30 . F17 . 113.3(3) yes
C29 . C30 . F18 . 106.0(4) yes
F17 . C30 . F18 . 96.7(5) yes
C29 . C30 . F19 . 117.6(5) yes
F17 . C30 . F19 . 114.8(7) yes
F18 . C30 . F19 . 105.4(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C11 . 1.304(3) yes
O1 . H2 . 0.821 no
O2 . C11 . 1.203(3) yes
O3 . C12 . 1.307(3) yes
O3 . H3 . 0.823 no
O4 . C12 . 1.204(3) yes
O5 . C25 . 1.195(4) yes
O6 . C25 . 1.287(4) yes
O6 . H4 . 0.821 no
O7 . C27 . 1.189(4) yes
O8 . C27 . 1.294(4) yes
O8 . H5 . 0.830 no
O9 . C29 . 1.221(3) yes
O10 . C29 . 1.249(3) yes
N1 . C1 . 1.337(3) yes
N1 . C5 . 1.353(3) yes
N1 . H1 . 0.854 no
N2 . C6 . 1.335(3) yes
N2 . C10 . 1.334(3) yes
C1 . C2 . 1.390(3) yes
C1 . C13 . 1.480(3) yes
C2 . C3 . 1.380(3) yes
C2 . H21 . 0.929 no
C3 . C4 . 1.396(4) yes
C3 . C11 . 1.514(3) yes
C4 . C5 . 1.379(3) yes
C4 . H41 . 0.925 no
C5 . C6 . 1.484(3) yes
C6 . C7 . 1.385(3) yes
C7 . C8 . 1.386(3) yes
C7 . H71 . 0.929 no
C8 . C9 . 1.370(3) yes
C8 . C12 . 1.506(3) yes
C9 . C10 . 1.398(4) yes
C9 . H91 . 0.928 no
C10 . C19 . 1.484(3) yes
C13 . C14 . 1.383(4) yes
C13 . C18 . 1.396(4) yes
C14 . C15 . 1.396(4) yes
C14 . H141 . 0.928 no
C15 . C16 . 1.378(5) yes
C15 . H151 . 0.937 no
C16 . C17 . 1.376(5) yes
C16 . H161 . 0.936 no
C17 . C18 . 1.383(4) yes
C17 . H171 . 0.938 no
C18 . H181 . 0.923 no
C19 . C20 . 1.399(4) yes
C19 . C24 . 1.402(4) yes
C20 . C21 . 1.381(4) yes
C20 . H201 . 0.929 no
C21 . C22 . 1.382(4) yes
C21 . H211 . 0.927 no
C22 . C23 . 1.383(4) yes
C22 . H221 . 0.936 no
C23 . C24 . 1.379(4) yes
C23 . H231 . 0.939 no
C24 . H241 . 0.933 no
C25 . C26 . 1.518(4) yes
C26 . F1 . 1.312(4) yes
C26 . F2 . 1.412(5) yes
C26 . F3 . 1.285(4) yes
C26 . F11 . 1.265(8) yes
C26 . F12 . 1.383(8) yes
C27 . C28 . 1.540(4) yes
C28 . F4 . 1.323(4) yes
C28 . F5 . 1.303(5) yes
C28 . F6 . 1.296(5) yes
C29 . C30 . 1.540(4) yes
C30 . F7 . 1.336(5) yes
C30 . F8 . 1.363(4) yes
C30 . F9 . 1.245(5) yes
C30 . F17 . 1.333(6) yes
C30 . F18 . 1.395(7) yes
C30 . F19 . 1.256(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
O1 . H2 . O4 2_566 155 0.82 1.92 2.689(2) yes
O3 . H3 . O10 . 168 0.82 1.83 2.638(2) yes
O6 . H4 . O10 . 174 0.82 1.79 2.609(2) yes
O8 . H5 . O9 . 160 0.83 1.81 2.611(2) yes
