#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020277.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_7020277
loop_
_publ_author_name
'Bozic-Weber, Biljana'
'Chaurin, Valerie'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Meuwly, Markus'
'Neuburger, Markus'
'Rudd, Jennifer A.'
'Schönhofer, Ewald'
'Siegfried, Liselotte'
_publ_section_title
;
 Exploring copper(i)-based dye-sensitized solar cells: a complementary
 experimental and TD-DFT investigation.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14157
_journal_page_last               14169
_journal_paper_doi               10.1039/c2dt31159c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C100 H76 Cu1 N8 O3, F6 P, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C101 H84 Cu F6 N8 O3 P'
_chemical_formula_weight         1666.32
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             12-01-03
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1209(2)
_cell_length_b                   15.1209(2)
_cell_length_c                   18.2971(4)
_cell_measurement_reflns_used    8009
_cell_measurement_temperature    123
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     4183.48(12)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49103
_diffrn_reflns_theta_full        31.714
_diffrn_reflns_theta_max         31.714
_diffrn_reflns_theta_min         1.747
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0460
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     513
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.0084530
_refine_ls_shift/su_mean         0.0003181
_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:
0.231 0.211 0.800E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1233
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0472
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                4386
_reflns_number_total             7090
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0453
_oxford_refine_ls_scale          0.08417(11)
_oxford_reflns_number_all        7074
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'bb164a_123k_0ma in P4/n'
_cod_data_source_file            c2dt31159c.txt
_cod_data_source_block           Cu_complex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C101 H84 Cu1 F6 N8 O3 P1'
_cod_database_code               7020277
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 3,X'S) H ( 31,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 7,X'S) H ( 71,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 17,X'S) H ( 171,X'S)
RIDE C ( 18,X'S) H ( 181,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 21,X'S) H ( 211,X'S)
RIDE C ( 22,X'S) H ( 221,X'S)
RIDE C ( 23,X'S) H ( 231,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
REM PF6
DIST 0.0, 0.01 = MEAN
CONT P(1) TO F(1) P(1) TO F(2) P(1) TO F(3)
ANGLE 90, 0.01 =
CONT F(1) TO P(1) TO F(2) F(1) TO P(1) TO F(3)
CONT F(2) TO P(1) TO F(3)
VIBRA 0.0,0.01 =
CONT P(1) TO F(1) P(1) TO F(2) P(1) TO F(3)
U(IJ)'S 0.0,0.02 =
CONT P(1) TO F(1) P(1) TO F(2) P(1) TO F(3)
REM SOLVENT
VIBRA 0.0,0.01 =
CONT O(1) TO C(26) O(1) TO O(2) O(1) TO O(3) O(1) TO O(4)
CONT C(26) TO O(2) C(26) TO O(3) C(26) TO O(4)
CONT O(2) TO O(3) O(2) TO O(4)
CONT O(3) TO O(4)
U(IJ)'S 0.0,0.02 =
CONT O(1) TO C(26) O(1) TO O(2) O(1) TO O(3) O(1) TO O(4)
CONT C(26) TO O(2) C(26) TO O(3) C(26) TO O(4)
CONT O(2) TO O(3) O(2) TO O(4)
CONT O(3) TO O(4)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
REM SHIFTLIMIT START (DO NOT REMOVE THIS LINE)
LIMIT 0.00100000 U[ISO]
LIMIT 0.00100000 X
LIMIT 0.00100000 Y
LIMIT 0.00100000 Z
LIMIT 0.00100000 U[11]
LIMIT 0.00100000 U[22]
LIMIT 0.00100000 U[33]
LIMIT 0.00100000 U[12]
LIMIT 0.00100000 U[13]
LIMIT 0.00100000 U[23]
LIMIT 0.00100000 OCC
REM SHIFTLIMIT END (DO NOT REMOVE THIS LINE)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y+1/2,x,z
y+1/2,-x,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
y,-x+1/2,z
-y,x+1/2,-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_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.7500 0.2500 0.0000 0.0245 1.0000 Uani S T . .
N1 N 0.83173(10) 0.28017(10) 0.08504(8) 0.0248 1.0000 Uani . . . .
N2 N 1.04150(11) 0.51116(13) -0.30367(9) 0.0365 1.0000 Uani . . . .
C1 C 0.91776(13) 0.30294(13) 0.07889(10) 0.0291 1.0000 Uani . . . .
C2 C 0.97336(14) 0.30262(14) 0.14011(11) 0.0344 1.0000 Uani . . . .
C3 C 0.93844(14) 0.28227(14) 0.20756(11) 0.0352 1.0000 Uani . . . .
C4 C 0.84984(14) 0.26269(13) 0.21434(9) 0.0304 1.0000 Uani . . . .
C5 C 0.79754(13) 0.26145(11) 0.15167(9) 0.0241 1.0000 Uani . . . .
C6 C 0.94357(13) 0.32948(14) 0.00508(11) 0.0337 1.0000 Uani . . . .
C7 C 1.01895(14) 0.36353(15) -0.01821(11) 0.0375 1.0000 Uani . . . .
C8 C 1.03095(14) 0.39523(15) -0.09324(11) 0.0363 1.0000 Uani . . . .
C9 C 1.09858(15) 0.45353(16) -0.11173(12) 0.0414 1.0000 Uani . . . .
C10 C 1.10455(14) 0.49068(15) -0.18066(12) 0.0386 1.0000 Uani . . . .
C11 C 1.04175(13) 0.47010(14) -0.23389(11) 0.0335 1.0000 Uani . . . .
C12 C 0.97604(13) 0.40921(15) -0.21738(11) 0.0348 1.0000 Uani . . . .
C13 C 0.97115(14) 0.37246(15) -0.14876(11) 0.0366 1.0000 Uani . . . .
C14 C 1.12019(14) 0.53680(16) -0.33908(11) 0.0382 1.0000 Uani . . . .
C15 C 1.19521(16) 0.4839(2) -0.33607(14) 0.0560 1.0000 Uani . . . .
C16 C 1.27178(17) 0.5104(3) -0.37197(15) 0.0733 1.0000 Uani . . . .
C17 C 1.27399(17) 0.5882(2) -0.41062(15) 0.0705 1.0000 Uani . . . .
C18 C 1.19879(17) 0.63966(19) -0.41469(13) 0.0543 1.0000 Uani . . . .
C19 C 1.12187(16) 0.61537(16) -0.37926(11) 0.0408 1.0000 Uani . . . .
C20 C 0.95884(13) 0.53137(14) -0.33715(11) 0.0328 1.0000 Uani . . . .
C21 C 0.89226(14) 0.57260(14) -0.29797(12) 0.0367 1.0000 Uani . . . .
C22 C 0.81259(15) 0.59354(15) -0.33164(14) 0.0427 1.0000 Uani . . . .
C23 C 0.79854(15) 0.57346(15) -0.40444(15) 0.0463 1.0000 Uani . . . .
C24 C 0.86524(16) 0.53280(16) -0.44363(13) 0.0462 1.0000 Uani . . . .
C25 C 0.94514(14) 0.51098(14) -0.41017(12) 0.0374 1.0000 Uani . . . .
H21 H 1.0344 0.3158 0.1351 0.0433 1.0000 Uiso R . . .
H31 H 0.9752 0.2812 0.2485 0.0430 1.0000 Uiso R . . .
H41 H 0.8254 0.2500 0.2595 0.0378 1.0000 Uiso R . . .
H61 H 0.8995 0.3214 -0.0310 0.0414 1.0000 Uiso R . . .
H71 H 1.0676 0.3676 0.0148 0.0464 1.0000 Uiso R . . .
H91 H 1.1418 0.4684 -0.0762 0.0492 1.0000 Uiso R . . .
H101 H 1.1517 0.5301 -0.1918 0.0459 1.0000 Uiso R . . .
H121 H 0.9351 0.3934 -0.2530 0.0431 1.0000 Uiso R . . .
H131 H 0.9259 0.3307 -0.1388 0.0442 1.0000 Uiso R . . .
H151 H 1.1934 0.4327 -0.3102 0.0652 1.0000 Uiso R . . .
H161 H 1.3220 0.4750 -0.3696 0.0882 1.0000 Uiso R . . .
H171 H 1.3261 0.6064 -0.4335 0.0844 1.0000 Uiso R . . .
H181 H 1.1995 0.6919 -0.4416 0.0671 1.0000 Uiso R . . .
H191 H 1.0712 0.6511 -0.3826 0.0523 1.0000 Uiso R . . .
H211 H 0.9008 0.5860 -0.2479 0.0452 1.0000 Uiso R . . .
H221 H 0.7672 0.6213 -0.3043 0.0544 1.0000 Uiso R . . .
H231 H 0.7452 0.5870 -0.4271 0.0560 1.0000 Uiso R . . .
H241 H 0.8562 0.5186 -0.4924 0.0540 1.0000 Uiso R . . .
H251 H 0.9899 0.4833 -0.4364 0.0474 1.0000 Uiso R . . .
P1 P 0.7500 0.7500 -0.12417(7) 0.0383 1.0000 Uani DS TU 1 -1
F1 F 0.7858(2) 0.6887(2) -0.1869(2) 0.1030 0.5000 Uani D U 1 -1
F2 F 0.84000(17) 0.80321(16) -0.1246(2) 0.0791 0.5000 Uani D U 1 -1
F3 F 0.7886(2) 0.68536(18) -0.0660(2) 0.0890 0.5000 Uani D U 1 -1
O1 O 0.7508(8) 0.7502(9) 0.09193(18) 0.0396 0.2500 Uani . U . .
C26 C 0.7612(6) 0.7984(5) 0.1953(5) 0.0496 0.2500 Uani . U 2 -2
O2 O 0.7258(4) 0.7406(8) 0.2487(3) 0.0599 0.2500 Uani . U 2 -2
O3 O 0.7007(7) 0.7137(7) 0.4324(6) 0.0564 0.1250 Uani . U 3 -3
O4 O 0.6957(7) 0.6466(7) 0.4174(6) 0.0508 0.1250 Uani . U 3 -3
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'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 '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
N1 4_565 Cu1 N1 8_645 80.50(8) yes
N1 4_565 Cu1 N1 5_655 125.63(5) yes
N1 8_645 Cu1 N1 5_655 125.63(5) yes
N1 4_565 Cu1 N1 . 125.63(5) yes
N1 8_645 Cu1 N1 . 125.63(5) yes
N1 5_655 Cu1 N1 . 80.50(8) yes
Cu1 . N1 C1 . 125.27(12) yes
Cu1 . N1 C5 . 114.14(12) yes
C1 . N1 C5 . 119.73(15) yes
C11 . N2 C14 . 122.11(17) yes
C11 . N2 C20 . 118.86(16) yes
C14 . N2 C20 . 118.94(16) yes
N1 . C1 C2 . 120.72(17) yes
N1 . C1 C6 . 113.83(16) yes
C2 . C1 C6 . 125.41(18) yes
C1 . C2 C3 . 119.17(19) yes
C1 . C2 H21 . 120.4 no
C3 . C2 H21 . 120.4 no
C2 . C3 C4 . 120.11(18) yes
C2 . C3 H31 . 119.7 no
C4 . C3 H31 . 120.2 no
C3 . C4 C5 . 118.74(17) yes
C3 . C4 H41 . 120.9 no
C5 . C4 H41 . 120.4 no
C5 5_655 C5 C4 . 123.72(12) yes
C5 5_655 C5 N1 . 114.84(11) yes
C4 . C5 N1 . 121.44(18) yes
C1 . C6 C7 . 129.43(19) yes
C1 . C6 H61 . 114.9 no
C7 . C6 H61 . 115.6 no
C6 . C7 C8 . 122.44(19) yes
C6 . C7 H71 . 119.1 no
C8 . C7 H71 . 118.4 no
C7 . C8 C9 . 121.73(18) yes
C7 . C8 C13 . 121.21(18) yes
C9 . C8 C13 . 116.94(18) yes
C8 . C9 C10 . 121.78(19) yes
C8 . C9 H91 . 119.3 no
C10 . C9 H91 . 118.9 no
C9 . C10 C11 . 120.09(19) yes
C9 . C10 H101 . 119.9 no
C11 . C10 H101 . 120.0 no
N2 . C11 C10 . 122.14(18) yes
N2 . C11 C12 . 118.95(18) yes
C10 . C11 C12 . 118.89(18) yes
C11 . C12 C13 . 120.36(18) yes
C11 . C12 H121 . 119.6 no
C13 . C12 H121 . 120.0 no
C8 . C13 C12 . 121.82(19) yes
C8 . C13 H131 . 119.3 no
C12 . C13 H131 . 118.9 no
N2 . C14 C15 . 120.9(2) yes
N2 . C14 C19 . 119.4(2) yes
C15 . C14 C19 . 119.7(2) yes
C14 . C15 C16 . 119.7(3) yes
C14 . C15 H151 . 119.2 no
C16 . C15 H151 . 121.1 no
C15 . C16 C17 . 120.7(3) yes
C15 . C16 H161 . 119.5 no
C17 . C16 H161 . 119.8 no
C16 . C17 C18 . 119.4(2) yes
C16 . C17 H171 . 120.3 no
C18 . C17 H171 . 120.3 no
C17 . C18 C19 . 121.2(2) yes
C17 . C18 H181 . 119.8 no
C19 . C18 H181 . 118.9 no
C14 . C19 C18 . 119.2(2) yes
C14 . C19 H191 . 120.6 no
C18 . C19 H191 . 120.2 no
N2 . C20 C21 . 120.79(19) yes
N2 . C20 C25 . 119.84(19) yes
C21 . C20 C25 . 119.37(19) yes
C20 . C21 C22 . 120.2(2) yes
C20 . C21 H211 . 119.9 no
C22 . C21 H211 . 119.8 no
C21 . C22 C23 . 120.7(2) yes
C21 . C22 H221 . 119.7 no
C23 . C22 H221 . 119.6 no
C22 . C23 C24 . 119.0(2) yes
C22 . C23 H231 . 121.0 no
C24 . C23 H231 . 120.0 no
C23 . C24 C25 . 120.7(2) yes
C23 . C24 H241 . 119.6 no
C25 . C24 H241 . 119.7 no
C24 . C25 C20 . 120.0(2) yes
C24 . C25 H251 . 120.7 no
C20 . C25 H251 . 119.3 no
F1 . P1 F2 . 90.000(10) yes
F1 . P1 F3 . 89.998(10) yes
F2 . P1 F3 . 90.002(10) yes
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
Cu1 N1 4_565 2.0386(15) yes
Cu1 N1 8_645 2.0386(15) yes
Cu1 N1 5_655 2.0386(15) yes
Cu1 N1 . 2.0386(15) yes
N1 C1 . 1.350(2) yes
N1 C5 . 1.354(2) yes
N2 C11 . 1.420(3) yes
N2 C14 . 1.409(3) yes
N2 C20 . 1.425(3) yes
C1 C2 . 1.401(3) yes
C1 C6 . 1.462(3) yes
C2 C3 . 1.377(3) yes
C2 H21 . 0.948 no
C3 C4 . 1.378(3) yes
C3 H31 . 0.933 no
C4 C5 . 1.393(2) yes
C4 H41 . 0.926 no
C5 C5 5_655 1.479(4) yes
C6 C7 . 1.321(3) yes
C6 H61 . 0.946 no
C7 C8 . 1.465(3) yes
C7 H71 . 0.954 no
C8 C9 . 1.392(3) yes
C8 C13 . 1.403(3) yes
C9 C10 . 1.383(3) yes
C9 H91 . 0.949 no
C10 C11 . 1.395(3) yes
C10 H101 . 0.952 no
C11 C12 . 1.388(3) yes
C12 C13 . 1.375(3) yes
C12 H121 . 0.931 no
C13 H131 . 0.948 no
C14 C15 . 1.389(3) yes
C14 C19 . 1.397(3) yes
C15 C16 . 1.390(3) yes
C15 H151 . 0.909 no
C16 C17 . 1.373(4) yes
C16 H161 . 0.930 no
C17 C18 . 1.380(4) yes
C17 H171 . 0.934 no
C18 C19 . 1.381(3) yes
C18 H181 . 0.931 no
C19 H191 . 0.939 no
C20 C21 . 1.384(3) yes
C20 C25 . 1.387(3) yes
C21 C22 . 1.389(3) yes
C21 H211 . 0.947 no
C22 C23 . 1.383(4) yes
C22 H221 . 0.947 no
C23 C24 . 1.382(4) yes
C23 H231 . 0.929 no
C24 C25 . 1.394(3) yes
C24 H241 . 0.928 no
C25 H251 . 0.930 no
P1 F1 . 1.570(4) yes
P1 F2 . 1.581(3) yes
P1 F3 . 1.559(3) yes
C26 O2 . 1.416(10) yes
O3 O4 . 1.054(14) yes
