#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:56:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/76/7057670.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_7057670
loop_
_publ_author_name
'Roy, Ankana'
'Das, Partha Jyoti'
'Diskin-Posner, Yael'
'Firer, Michael'
'Grynszpan, Flavio'
'Montag, Michael'
_publ_section_title
;
 Quenching of syn-bimane fluorescence by Na+ complexation
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15541
_journal_paper_doi               10.1039/C8NJ01945B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C20 H24 N4 Na O4, C24 H20 B'
_chemical_formula_sum            'C44 H44 B N4 Na O4'
_chemical_formula_weight         726.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-05 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.268(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4616(3)
_cell_length_b                   11.90830(10)
_cell_length_c                   20.9140(3)
_cell_measurement_reflns_used    10410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.1080
_cell_measurement_theta_min      4.5770
_cell_volume                     3717.14(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15961
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.473
_diffrn_reflns_theta_min         4.591
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0374
_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/[σ²(Fo²)+(0.0451P)²+3.2451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3514
_reflns_number_total             3795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01945b2.cif
_cod_data_source_block           Miki13
_cod_depositor_comments
'Adding full bibliography for 7057668--7057672.cif.'
_cod_original_cell_volume        3717.14(11)
_cod_database_code               7057670
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Na1 Na 0.5000 0.66467(8) 0.7500 0.0364(2) Uani 1 2 d S T P
O1 O 0.49837(6) 0.76420(8) 0.65435(5) 0.0266(2) Uani 1 1 d . . .
O2 O 0.35572(6) 0.61215(8) 0.66543(5) 0.0252(2) Uani 1 1 d . . .
N1 N 0.36288(6) 0.68454(9) 0.56593(5) 0.0194(2) Uani 1 1 d . . .
N2 N 0.31730(7) 0.66874(9) 0.48987(5) 0.0196(2) Uani 1 1 d . . .
C1 C 0.44327(8) 0.74219(10) 0.58874(7) 0.0206(2) Uani 1 1 d . . .
C2 C 0.44150(8) 0.76530(10) 0.52009(7) 0.0216(3) Uani 1 1 d . . .
C3 C 0.36678(8) 0.71701(10) 0.46212(7) 0.0202(2) Uani 1 1 d . . .
C4 C 0.24985(8) 0.59037(10) 0.47165(7) 0.0198(2) Uani 1 1 d . . .
C5 C 0.25229(8) 0.55899(10) 0.53528(7) 0.0206(2) Uani 1 1 d . . .
C6 C 0.32666(8) 0.61550(10) 0.59803(6) 0.0195(2) Uani 1 1 d . . .
C7 C 0.51211(9) 0.83448(11) 0.51901(8) 0.0285(3) Uani 1 1 d . . .
H7A H 0.5123 0.9101 0.5376 0.043 Uiso 1 1 calc R U .
H7B H 0.4996 0.8394 0.4677 0.043 Uiso 1 1 calc R U .
H7C H 0.5708 0.7994 0.5510 0.043 Uiso 1 1 calc R U .
C8 C 0.33430(9) 0.71480(12) 0.38098(7) 0.0266(3) Uani 1 1 d . . .
H8A H 0.3245 0.6368 0.3635 0.040 Uiso 1 1 calc R U .
H8B H 0.3791 0.7496 0.3724 0.040 Uiso 1 1 calc R U .
H8C H 0.2778 0.7565 0.3535 0.040 Uiso 1 1 calc R U .
C9 C 0.18887(9) 0.55434(12) 0.39331(7) 0.0272(3) Uani 1 1 d . . .
H9A H 0.1667 0.6205 0.3608 0.041 Uiso 1 1 calc R U .
H9B H 0.1382 0.5131 0.3897 0.041 Uiso 1 1 calc R U .
H9C H 0.2214 0.5055 0.3776 0.041 Uiso 1 1 calc R U .
C10 C 0.19317(9) 0.47801(12) 0.54429(8) 0.0279(3) Uani 1 1 d . . .
H10A H 0.2253 0.4071 0.5646 0.042 Uiso 1 1 calc R U .
H10B H 0.1390 0.4642 0.4955 0.042 Uiso 1 1 calc R U .
H10C H 0.1764 0.5096 0.5786 0.042 Uiso 1 1 calc R U .
C11 C 0.47046(8) 0.32349(11) 0.67555(7) 0.0241(3) Uani 1 1 d . . .
C12 C 0.52114(9) 0.41778(11) 0.67941(8) 0.0285(3) Uani 1 1 d . . .
H12 H 0.5665 0.4441 0.7272 0.034 Uiso 1 1 calc R U .
C13 C 0.50752(10) 0.47414(12) 0.61590(9) 0.0336(3) Uani 1 1 d . . .
H13 H 0.5443 0.5364 0.6209 0.040 Uiso 1 1 calc R U .
C14 C 0.44037(10) 0.43956(13) 0.54537(9) 0.0355(3) Uani 1 1 d . . .
H14 H 0.4310 0.4774 0.5019 0.043 Uiso 1 1 calc R U .
C15 C 0.38716(10) 0.34905(13) 0.53923(8) 0.0324(3) Uani 1 1 d . . .
H15 H 0.3398 0.3259 0.4914 0.039 Uiso 1 1 calc R U .
C16 C 0.40289(9) 0.29180(12) 0.60317(7) 0.0272(3) Uani 1 1 d . . .
H16 H 0.3664 0.2289 0.5975 0.033 Uiso 1 1 calc R U .
C17 C 0.41678(8) 0.17149(10) 0.74363(6) 0.0206(2) Uani 1 1 d . . .
C18 C 0.32901(8) 0.21420(11) 0.70900(7) 0.0234(3) Uani 1 1 d . . .
H18 H 0.3162 0.2835 0.6829 0.028 Uiso 1 1 calc R U .
C19 C 0.26007(8) 0.15914(12) 0.71134(7) 0.0257(3) Uani 1 1 d . . .
H19 H 0.2017 0.1910 0.6870 0.031 Uiso 1 1 calc R U .
C20 C 0.27642(9) 0.05776(12) 0.74924(7) 0.0262(3) Uani 1 1 d . . .
H20 H 0.2298 0.0200 0.7512 0.031 Uiso 1 1 calc R U .
C21 C 0.36216(9) 0.01269(11) 0.78415(7) 0.0254(3) Uani 1 1 d . . .
H21 H 0.3745 -0.0566 0.8102 0.030 Uiso 1 1 calc R U .
C22 C 0.43022(8) 0.06889(11) 0.78105(7) 0.0233(3) Uani 1 1 d . . .
H22 H 0.4883 0.0363 0.8053 0.028 Uiso 1 1 calc R U .
B1 B 0.5000 0.24617(17) 0.7500 0.0216(4) Uani 1 2 d S T P
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 Na1 O2 148.29(7) 2_656 .
O2 Na1 O1 87.55(3) 2_656 2_656
O2 Na1 O1 108.83(3) . 2_656
O2 Na1 O1 108.83(3) 2_656 .
O2 Na1 O1 87.55(3) . .
O1 Na1 O1 118.34(6) 2_656 .
O2 Na1 C6 146.87(4) 2_656 .
O2 Na1 C6 19.85(3) . .
O1 Na1 C6 123.40(3) 2_656 .
O1 Na1 C6 69.08(3) . .
O2 Na1 C6 19.85(3) 2_656 2_656
O2 Na1 C6 146.87(5) . 2_656
O1 Na1 C6 69.08(3) 2_656 2_656
O1 Na1 C6 123.40(3) . 2_656
C6 Na1 C6 158.24(6) . 2_656
O2 Na1 C1 121.36(3) 2_656 .
O2 Na1 C1 68.97(3) . .
O1 Na1 C1 129.62(5) 2_656 .
O1 Na1 C1 19.80(3) . .
C6 Na1 C1 49.83(3) . .
C6 Na1 C1 139.18(3) 2_656 .
O2 Na1 C1 68.97(3) 2_656 2_656
O2 Na1 C1 121.36(3) . 2_656
O1 Na1 C1 19.80(3) 2_656 2_656
O1 Na1 C1 129.62(5) . 2_656
C6 Na1 C1 139.18(3) . 2_656
C6 Na1 C1 49.83(3) 2_656 2_656
C1 Na1 C1 145.59(6) . 2_656
C1 O1 Na1 120.54(8) . .
C6 O2 Na1 120.80(8) . .
N2 N1 C6 109.88(9) . .
N2 N1 C1 109.66(9) . .
C6 N1 C1 138.00(10) . .
N1 N2 C3 108.35(9) . .
N1 N2 C4 107.95(9) . .
C3 N2 C4 141.59(10) . .
O1 C1 N1 123.30(11) . .
O1 C1 C2 132.04(11) . .
N1 C1 C2 104.66(10) . .
N1 C1 Na1 85.59(7) . .
C2 C1 Na1 163.80(8) . .
C3 C2 C1 108.65(10) . .
C3 C2 C7 129.48(12) . .
C1 C2 C7 121.85(11) . .
C2 C3 N2 108.56(10) . .
C2 C3 C8 130.18(11) . .
N2 C3 C8 121.22(11) . .
C5 C4 N2 108.88(10) . .
C5 C4 C9 129.94(11) . .
N2 C4 C9 121.17(11) . .
C4 C5 C6 108.49(10) . .
C4 C5 C10 128.83(11) . .
C6 C5 C10 122.65(11) . .
O2 C6 N1 123.30(11) . .
O2 C6 C5 131.97(11) . .
N1 C6 C5 104.71(10) . .
N1 C6 Na1 86.40(7) . .
C5 C6 Na1 163.06(9) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 115.36(12) . .
C16 C11 B1 123.05(12) . .
C12 C11 B1 120.93(12) . .
C13 C12 C11 122.60(14) . .
C13 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C14 C13 C12 120.15(14) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C15 C14 C13 119.06(13) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 120.16(14) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C11 122.62(14) . .
C15 C16 H16 118.7 . .
C11 C16 H16 118.7 . .
C22 C17 C18 115.08(11) . .
C22 C17 B1 122.63(11) . .
C18 C17 B1 121.69(11) . .
C19 C18 C17 122.80(12) . .
C19 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
C20 C19 C18 120.21(12) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C20 C19 118.79(12) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C20 C21 C22 120.17(12) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C17 122.95(12) . .
C21 C22 H22 118.5 . .
C17 C22 H22 118.5 . .
C11 B1 C11 111.91(15) . 2_656
C11 B1 C17 102.04(6) . 2_656
C11 B1 C17 113.28(6) 2_656 2_656
C11 B1 C17 113.28(6) . .
C11 B1 C17 102.04(6) 2_656 .
C17 B1 C17 114.73(15) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O2 2.2893(9) 2_656
Na1 O2 2.2894(9) .
Na1 O1 2.3126(10) 2_656
Na1 O1 2.3127(10) .
Na1 C6 3.1015(12) .
Na1 C6 3.1015(12) 2_656
Na1 C1 3.1209(12) .
Na1 C1 3.1210(12) 2_656
O1 C1 1.2275(15) .
O2 C6 1.2262(14) .
N1 N2 1.3730(13) .
N1 C6 1.4026(15) .
N1 C1 1.4052(15) .
N2 C3 1.3906(15) .
N2 C4 1.3920(15) .
C1 C2 1.4463(17) .
C2 C3 1.3641(17) .
C2 C7 1.4928(17) .
C3 C8 1.4842(16) .
C4 C5 1.3615(17) .
C4 C9 1.4802(16) .
C5 C6 1.4464(17) .
C5 C10 1.4943(17) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.4041(19) .
C11 C12 1.4058(19) .
C11 B1 1.6445(17) .
C12 C13 1.3941(19) .
C12 H12 0.9500 .
C13 C14 1.387(2) .
C13 H13 0.9500 .
C14 C15 1.385(2) .
C14 H14 0.9500 .
C15 C16 1.3955(18) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C22 1.4034(18) .
C17 C18 1.4071(17) .
C17 B1 1.6490(16) .
C18 C19 1.3937(18) .
C18 H18 0.9500 .
C19 C20 1.390(2) .
C19 H19 0.9500 .
C20 C21 1.3886(19) .
C20 H20 0.9500 .
C21 C22 1.3944(17) .
C21 H21 0.9500 .
C22 H22 0.9500 .
B1 C11 1.6446(17) 2_656
B1 C17 1.6490(16) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C6 N1 N2 C3 -166.26(10) .
C1 N1 N2 C3 -0.72(13) .
C6 N1 N2 C4 0.97(13) .
C1 N1 N2 C4 166.51(10) .
Na1 O1 C1 N1 20.50(16) .
Na1 O1 C1 C2 -159.77(11) .
N2 N1 C1 O1 -177.60(11) .
C6 N1 C1 O1 -18.1(2) .
N2 N1 C1 C2 2.61(13) .
C6 N1 C1 C2 162.07(13) .
N2 N1 C1 Na1 -164.64(8) .
C6 N1 C1 Na1 -5.19(15) .
O1 C1 C2 C3 176.63(13) .
N1 C1 C2 C3 -3.61(13) .
Na1 C1 C2 C3 124.4(3) .
O1 C1 C2 C7 -4.9(2) .
N1 C1 C2 C7 174.85(11) .
Na1 C1 C2 C7 -57.2(4) .
C1 C2 C3 N2 3.28(14) .
C7 C2 C3 N2 -175.02(12) .
C1 C2 C3 C8 -179.30(12) .
C7 C2 C3 C8 2.4(2) .
N1 N2 C3 C2 -1.63(13) .
C4 N2 C3 C2 -161.86(14) .
N1 N2 C3 C8 -179.33(11) .
C4 N2 C3 C8 20.4(2) .
N1 N2 C4 C5 0.97(13) .
C3 N2 C4 C5 161.24(14) .
N1 N2 C4 C9 -179.50(11) .
C3 N2 C4 C9 -19.2(2) .
N2 C4 C5 C6 -2.47(13) .
C9 C4 C5 C6 178.06(12) .
N2 C4 C5 C10 179.45(12) .
C9 C4 C5 C10 0.0(2) .
Na1 O2 C6 N1 -23.13(16) .
Na1 O2 C6 C5 158.78(11) .
N2 N1 C6 O2 179.09(11) .
C1 N1 C6 O2 19.7(2) .
N2 N1 C6 C5 -2.38(13) .
C1 N1 C6 C5 -161.81(13) .
N2 N1 C6 Na1 164.64(8) .
C1 N1 C6 Na1 5.21(15) .
C4 C5 C6 O2 -178.69(13) .
C10 C5 C6 O2 -0.5(2) .
C4 C5 C6 N1 2.96(13) .
C10 C5 C6 N1 -178.81(11) .
C4 C5 C6 Na1 -126.8(2) .
C10 C5 C6 Na1 51.5(3) .
C16 C11 C12 C13 -1.97(18) .
B1 C11 C12 C13 168.97(11) .
C11 C12 C13 C14 1.6(2) .
C12 C13 C14 C15 0.34(19) .
C13 C14 C15 C16 -1.84(19) .
C14 C15 C16 C11 1.5(2) .
C12 C11 C16 C15 0.42(18) .
B1 C11 C16 C15 -170.30(11) .
C22 C17 C18 C19 -0.07(18) .
B1 C17 C18 C19 -171.42(10) .
C17 C18 C19 C20 0.26(19) .
C18 C19 C20 C21 -0.29(18) .
C19 C20 C21 C22 0.14(18) .
C20 C21 C22 C17 0.05(19) .
C18 C17 C22 C21 -0.08(18) .
B1 C17 C22 C21 171.18(11) .
C16 C11 B1 C11 -145.74(13) 2_656
C12 C11 B1 C11 44.03(9) 2_656
C16 C11 B1 C17 92.83(12) 2_656
C12 C11 B1 C17 -77.39(14) 2_656
C16 C11 B1 C17 -31.05(16) .
C12 C11 B1 C17 158.73(11) .
C22 C17 B1 C11 151.79(12) .
C18 C17 B1 C11 -37.52(15) .
C22 C17 B1 C11 -87.74(14) 2_656
C18 C17 B1 C11 82.96(12) 2_656
C22 C17 B1 C17 35.16(9) 2_656
C18 C17 B1 C17 -154.14(12) 2_656
