#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:47:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179764 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006014.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_7006014
loop_
_publ_author_name
'Chikkali, Samir H.'
'Gudat, Dietrich'
'Lissner, Falk'
'Nieger, Martin'
'Schleid, Thomas'
_publ_section_title
;
 Boron templated catechol phosphines as bidentate ligands in silver
 complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3906
_journal_page_last               3913
_journal_paper_doi               10.1039/b708252e
_journal_year                    2007
_chemical_formula_sum            'C44 H46 B N O4 P2'
_chemical_formula_weight         725.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.894(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1733(2)
_cell_length_b                   43.2770(10)
_cell_length_c                   11.0401(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3890.82(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Kappa CCD (Nonius)'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32901
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type
;numerically with the help of the X-SHAPE soft ware by STOE,
based on the program HABITUS by W. Herrendorf, Univ. Giessen,
1995
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0256P)²+7.4395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                7638
_reflns_number_total             9084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708252e.txt
_cod_data_source_block           c:\crystal\x-red\scnov05
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7006014
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.16578(9) 0.067706(16) 0.86026(6) 0.01552(15) Uani 1 1 d . . .
P2 P 0.14025(9) 0.374558(17) 0.83405(7) 0.01751(16) Uani 1 1 d . . .
O1 O 0.2026(2) 0.19397(4) 0.77248(18) 0.0164(4) Uani 1 1 d . . .
O2 O 0.2033(2) 0.24976(4) 0.81806(17) 0.0149(4) Uani 1 1 d . . .
O3 O -0.0084(2) 0.21472(4) 0.88205(18) 0.0165(4) Uani 1 1 d . . .
C1 C -0.0710(3) 0.37301(7) 0.8795(3) 0.0184(6) Uani 1 1 d . . .
C2 C -0.0583(4) 0.06959(7) 0.8268(3) 0.0180(6) Uani 1 1 d . . .
C3 C 0.1527(4) 0.17316(6) 0.8553(2) 0.0131(5) Uani 1 1 d . . .
C4 C -0.0556(4) 0.28094(7) 0.5723(2) 0.0172(6) Uani 1 1 d . . .
H4A H -0.1306 0.2732 0.5117 0.021 Uiso 1 1 calc R . .
C5 C 0.1446(3) 0.12608(7) 0.9680(2) 0.0160(6) Uani 1 1 d . . .
C6 C -0.1161(4) 0.06725(7) 0.7041(3) 0.0201(6) Uani 1 1 d . . .
H6A H -0.0413 0.0662 0.6453 0.024 Uiso 1 1 calc R . .
O4 O 0.0023(2) 0.23051(4) 0.67090(17) 0.0154(4) Uani 1 1 d . . .
C7 C 0.2118(3) 0.14358(6) 0.8757(2) 0.0148(6) Uani 1 1 d . . .
H7A H 0.2926 0.1354 0.8306 0.018 Uiso 1 1 calc R . .
C8 C 0.1940(4) 0.02992(6) 0.9371(3) 0.0177(6) Uani 1 1 d . . .
C9 C 0.2019(4) 0.09355(7) 0.9945(3) 0.0174(6) Uani 1 1 d . . .
H9B H 0.1446 0.0853 1.0609 0.021 Uiso 1 1 calc R . .
H9A H 0.3183 0.0938 1.0205 0.021 Uiso 1 1 calc R . .
C10 C -0.2829(4) 0.06651(8) 0.6686(3) 0.0262(7) Uani 1 1 d . . .
H10A H -0.3195 0.0639 0.5872 0.031 Uiso 1 1 calc R . .
C11 C -0.0344(4) 0.16907(7) 1.0119(3) 0.0182(6) Uani 1 1 d . . .
H11A H -0.1150 0.1775 1.0566 0.022 Uiso 1 1 calc R . .
C12 C 0.1197(4) 0.35894(7) 0.6775(3) 0.0183(6) Uani 1 1 d . . .
H12B H 0.0285 0.3692 0.6320 0.022 Uiso 1 1 calc R . .
H12A H 0.2185 0.3638 0.6386 0.022 Uiso 1 1 calc R . .
C13 C 0.0318(3) 0.18554(6) 0.9211(2) 0.0144(5) Uani 1 1 d . . .
C14 C 0.0443(4) 0.43305(7) 0.7336(3) 0.0241(7) Uani 1 1 d . . .
H14A H -0.0576 0.4242 0.7115 0.029 Uiso 1 1 calc R . .
C15 C 0.1410(3) 0.27310(7) 0.7449(2) 0.0130(5) Uani 1 1 d . . .
C16 C 0.0917(3) 0.32430(7) 0.6704(3) 0.0155(6) Uani 1 1 d . . .
C17 C 0.1771(3) 0.30400(7) 0.7534(2) 0.0153(6) Uani 1 1 d . . .
H17A H 0.2556 0.3114 0.8122 0.018 Uiso 1 1 calc R . .
C18 C 0.0258(4) 0.13900(7) 1.0337(2) 0.0183(6) Uani 1 1 d . . .
H18A H -0.0160 0.1274 1.0948 0.022 Uiso 1 1 calc R . .
C19 C -0.0952(4) 0.38325(7) 0.9968(3) 0.0238(7) Uani 1 1 d . . .
H19A H -0.0072 0.3917 1.0448 0.029 Uiso 1 1 calc R . .
C20 C 0.0240(3) 0.26169(6) 0.6557(2) 0.0148(5) Uani 1 1 d . . .
C21 C 0.3385(4) -0.01864(8) 0.9535(3) 0.0296(8) Uani 1 1 d . . .
H21A H 0.4171 -0.0319 0.9264 0.035 Uiso 1 1 calc R . .
C22 C -0.0211(3) 0.31259(7) 0.5806(3) 0.0179(6) Uani 1 1 d . . .
H22A H -0.0747 0.3261 0.5249 0.021 Uiso 1 1 calc R . .
C23 C 0.0740(5) 0.46388(8) 0.7019(3) 0.0310(8) Uani 1 1 d . . .
H23A H -0.0073 0.4753 0.6579 0.037 Uiso 1 1 calc R . .
C24 C -0.3401(4) 0.07263(9) 0.8761(3) 0.0320(8) Uani 1 1 d . . .
H24A H -0.4155 0.0746 0.9341 0.038 Uiso 1 1 calc R . .
C25 C 0.1660(4) 0.41569(7) 0.7976(3) 0.0192(6) Uani 1 1 d . . .
C26 C -0.1728(4) 0.07269(8) 0.9122(3) 0.0259(7) Uani 1 1 d . . .
H26A H -0.1373 0.0748 0.9940 0.031 Uiso 1 1 calc R . .
C27 C -0.3950(4) 0.06964(8) 0.7552(3) 0.0299(8) Uani 1 1 d . . .
H27A H -0.5070 0.0697 0.7317 0.036 Uiso 1 1 calc R . .
C28 C 0.3166(4) 0.42949(7) 0.8299(3) 0.0279(7) Uani 1 1 d . . .
H28A H 0.3991 0.4181 0.8724 0.034 Uiso 1 1 calc R . .
C29 C 0.1350(4) -0.00738(7) 1.0896(3) 0.0277(7) Uani 1 1 d . . .
H29A H 0.0764 -0.0130 1.1547 0.033 Uiso 1 1 calc R . .
C30 C 0.1068(4) 0.02095(7) 1.0340(3) 0.0261(7) Uani 1 1 d . . .
H30A H 0.0285 0.0342 1.0618 0.031 Uiso 1 1 calc R . .
C31 C -0.2469(4) 0.38120(8) 1.0432(3) 0.0281(7) Uani 1 1 d . . .
H31A H -0.2607 0.3886 1.1208 0.034 Uiso 1 1 calc R . .
C32 C -0.2047(4) 0.36018(7) 0.8105(3) 0.0219(6) Uani 1 1 d . . .
H32A H -0.1928 0.3533 0.7319 0.026 Uiso 1 1 calc R . .
C33 C 0.3466(5) 0.46007(8) 0.8001(4) 0.0361(8) Uani 1 1 d . . .
H33A H 0.4480 0.4690 0.8227 0.043 Uiso 1 1 calc R . .
B1 B 0.1027(4) 0.22200(7) 0.7857(3) 0.0143(6) Uani 1 1 d . . .
C34 C 0.3108(4) 0.00979(7) 0.8982(3) 0.0237(7) Uani 1 1 d . . .
H34A H 0.3713 0.0155 0.8341 0.028 Uiso 1 1 calc R . .
C35 C -0.3555(4) 0.35760(8) 0.8584(3) 0.0280(7) Uani 1 1 d . . .
H35A H -0.4430 0.3486 0.8120 0.034 Uiso 1 1 calc R . .
C36 C -0.3779(4) 0.36813(8) 0.9734(3) 0.0284(7) Uani 1 1 d . . .
H36A H -0.4801 0.3665 1.0041 0.034 Uiso 1 1 calc R . .
C37 C 0.2499(4) -0.02741(8) 1.0487(3) 0.0273(7) Uani 1 1 d . . .
H37A H 0.2674 -0.0466 1.0851 0.033 Uiso 1 1 calc R . .
C38 C 0.2236(5) 0.47716(8) 0.7362(3) 0.0358(8) Uani 1 1 d . . .
H38A H 0.2427 0.4977 0.7166 0.043 Uiso 1 1 calc R . .
N1 N -0.3318(3) 0.21309(6) 0.7013(2) 0.0187(5) Uani 1 1 d . . .
H45 H -0.218(5) 0.2179(8) 0.705(3) 0.027(9) Uiso 1 1 d . . .
C39 C -0.3443(4) 0.18027(8) 0.7434(3) 0.0249(7) Uani 1 1 d . . .
H39B H -0.4577 0.1736 0.7304 0.030 Uiso 1 1 calc R . .
H39A H -0.3124 0.1793 0.8300 0.030 Uiso 1 1 calc R . .
C40 C -0.4093(4) 0.23409(8) 0.7900(3) 0.0233(7) Uani 1 1 d . . .
H40B H -0.5233 0.2282 0.7932 0.028 Uiso 1 1 calc R . .
H40A H -0.3542 0.2310 0.8704 0.028 Uiso 1 1 calc R . .
C41 C -0.3940(4) 0.21784(9) 0.5702(3) 0.0287(7) Uani 1 1 d . . .
H41B H -0.3703 0.2389 0.5475 0.034 Uiso 1 1 calc R . .
H41A H -0.3338 0.2042 0.5202 0.034 Uiso 1 1 calc R . .
C42 C -0.5748(4) 0.21203(10) 0.5423(3) 0.0346(8) Uani 1 1 d . . .
H42C H -0.6052 0.2165 0.4582 0.042 Uiso 1 1 calc R . .
H42B H -0.6359 0.2251 0.5924 0.042 Uiso 1 1 calc R . .
H42A H -0.5986 0.1908 0.5583 0.042 Uiso 1 1 calc R . .
C43 C -0.2371(5) 0.15837(9) 0.6776(4) 0.0373(9) Uani 1 1 d . . .
H43C H -0.2369 0.1384 0.7155 0.045 Uiso 1 1 calc R . .
H43B H -0.1270 0.1663 0.6816 0.045 Uiso 1 1 calc R . .
H43A H -0.2795 0.1566 0.5941 0.045 Uiso 1 1 calc R . .
C44 C -0.4021(5) 0.26795(8) 0.7588(4) 0.0357(8) Uani 1 1 d . . .
H44C H -0.4421 0.2799 0.8232 0.043 Uiso 1 1 calc R . .
H44B H -0.4691 0.2718 0.6846 0.043 Uiso 1 1 calc R . .
H44A H -0.2907 0.2737 0.7486 0.043 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
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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
C2 P1 C8 102.41(13) . . ?
C2 P1 C9 102.77(13) . . ?
C8 P1 C9 99.28(13) . . ?
C1 P2 C25 102.85(14) . . ?
C1 P2 C12 103.22(13) . . ?
C25 P2 C12 98.74(13) . . ?
C3 O1 B1 106.0(2) . . ?
C15 O2 B1 106.6(2) . . ?
C13 O3 B1 106.0(2) . . ?
C32 C1 C19 117.7(3) . . ?
C32 C1 P2 125.2(2) . . ?
C19 C1 P2 116.8(2) . . ?
C26 C2 C6 118.1(3) . . ?
C26 C2 P1 125.8(2) . . ?
C6 C2 P1 116.1(2) . . ?
O1 C3 C7 126.8(3) . . ?
O1 C3 C13 111.3(2) . . ?
C7 C3 C13 121.9(3) . . ?
C20 C4 C22 118.1(3) . . ?
C18 C5 C7 119.7(3) . . ?
C18 C5 C9 119.9(3) . . ?
C7 C5 C9 120.4(3) . . ?
C10 C6 C2 121.1(3) . . ?
C20 O4 B1 106.2(2) . . ?
C3 C7 C5 117.5(3) . . ?
C34 C8 C30 118.3(3) . . ?
C34 C8 P1 118.4(2) . . ?
C30 C8 P1 123.2(2) . . ?
C5 C9 P1 112.46(19) . . ?
C27 C10 C6 119.7(3) . . ?
C13 C11 C18 116.8(3) . . ?
C16 C12 P2 114.2(2) . . ?
O3 C13 C11 127.5(3) . . ?
O3 C13 C3 110.8(2) . . ?
C11 C13 C3 121.6(3) . . ?
C25 C14 C23 120.5(3) . . ?
O2 C15 C17 127.9(2) . . ?
O2 C15 C20 110.6(2) . . ?
C17 C15 C20 121.4(3) . . ?
C22 C16 C17 119.8(3) . . ?
C22 C16 C12 119.0(2) . . ?
C17 C16 C12 121.2(3) . . ?
C15 C17 C16 118.1(3) . . ?
C5 C18 C11 122.5(3) . . ?
C31 C19 C1 121.6(3) . . ?
C4 C20 O4 128.6(3) . . ?
C4 C20 C15 121.0(3) . . ?
O4 C20 C15 110.3(2) . . ?
C37 C21 C34 120.3(3) . . ?
C16 C22 C4 121.4(3) . . ?
C38 C23 C14 119.8(3) . . ?
C27 C24 C26 120.6(3) . . ?
C28 C25 C14 118.6(3) . . ?
C28 C25 P2 118.4(2) . . ?
C14 C25 P2 122.9(2) . . ?
C2 C26 C24 120.5(3) . . ?
C24 C27 C10 119.8(3) . . ?
C25 C28 C33 121.3(3) . . ?
C30 C29 C37 120.3(3) . . ?
C29 C30 C8 120.8(3) . . ?
C19 C31 C36 119.7(3) . . ?
C35 C32 C1 120.4(3) . . ?
C38 C33 C28 119.5(3) . . ?
O1 B1 O2 113.0(2) . . ?
O1 B1 O3 105.8(2) . . ?
O2 B1 O3 111.0(2) . . ?
O1 B1 O4 112.7(2) . . ?
O2 B1 O4 104.9(2) . . ?
O3 B1 O4 109.4(2) . . ?
C21 C34 C8 120.8(3) . . ?
C36 C35 C32 121.2(3) . . ?
C35 C36 C31 119.4(3) . . ?
C21 C37 C29 119.5(3) . . ?
C23 C38 C33 120.3(3) . . ?
C39 N1 C41 113.6(3) . . ?
C39 N1 C40 108.9(2) . . ?
C41 N1 C40 114.4(2) . . ?
N1 C39 C43 112.7(3) . . ?
C44 C40 N1 114.1(3) . . ?
C42 C41 N1 114.8(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
P1 C2 1.839(3) . ?
P1 C8 1.848(3) . ?
P1 C9 1.860(3) . ?
P2 C1 1.839(3) . ?
P2 C25 1.841(3) . ?
P2 C12 1.850(3) . ?
O1 C3 1.370(3) . ?
O1 B1 1.476(4) . ?
O2 C15 1.365(3) . ?
O2 B1 1.482(4) . ?
O3 C13 1.366(3) . ?
O3 B1 1.490(4) . ?
C1 C32 1.393(4) . ?
C1 C19 1.399(4) . ?
C2 C26 1.391(4) . ?
C2 C6 1.400(4) . ?
C3 C7 1.380(4) . ?
C3 C13 1.384(4) . ?
C4 C20 1.365(4) . ?
C4 C22 1.400(4) . ?
C5 C18 1.379(4) . ?
C5 C7 1.418(4) . ?
C5 C9 1.504(4) . ?
C6 C10 1.387(4) . ?
O4 C20 1.373(3) . ?
O4 B1 1.496(4) . ?
C8 C34 1.387(4) . ?
C8 C30 1.391(4) . ?
C10 C27 1.386(5) . ?
C11 C13 1.378(4) . ?
C11 C18 1.405(4) . ?
C12 C16 1.518(4) . ?
C14 C25 1.391(4) . ?
C14 C23 1.406(5) . ?
C15 C17 1.371(4) . ?
C15 C20 1.403(4) . ?
C16 C22 1.390(4) . ?
C16 C17 1.411(4) . ?
C19 C31 1.384(5) . ?
C21 C37 1.379(5) . ?
C21 C34 1.384(5) . ?
C23 C38 1.375(6) . ?
C24 C27 1.377(5) . ?
C24 C26 1.391(5) . ?
C25 C28 1.386(4) . ?
C28 C33 1.391(5) . ?
C29 C30 1.381(4) . ?
C29 C37 1.382(5) . ?
C31 C36 1.385(5) . ?
C32 C35 1.386(5) . ?
C33 C38 1.390(5) . ?
C35 C36 1.376(5) . ?
N1 C39 1.501(4) . ?
N1 C41 1.506(4) . ?
N1 C40 1.514(4) . ?
C39 C43 1.517(5) . ?
C40 C44 1.508(5) . ?
C41 C42 1.504(5) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 P2 C1 C32 107.3(3) . . . . ?
C12 P2 C1 C32 5.0(3) . . . . ?
C25 P2 C1 C19 -78.3(3) . . . . ?
C12 P2 C1 C19 179.4(2) . . . . ?
C8 P1 C2 C26 68.8(3) . . . . ?
C9 P1 C2 C26 -33.9(3) . . . . ?
C8 P1 C2 C6 -110.3(2) . . . . ?
C9 P1 C2 C6 147.0(2) . . . . ?
B1 O1 C3 C7 180.0(3) . . . . ?
B1 O1 C3 C13 -0.8(3) . . . . ?
C26 C2 C6 C10 -3.1(4) . . . . ?
P1 C2 C6 C10 176.1(2) . . . . ?
O1 C3 C7 C5 178.8(2) . . . . ?
C13 C3 C7 C5 -0.4(4) . . . . ?
C18 C5 C7 C3 -0.5(4) . . . . ?
C9 C5 C7 C3 179.4(2) . . . . ?
C2 P1 C8 C34 131.0(2) . . . . ?
C9 P1 C8 C34 -123.7(3) . . . . ?
C2 P1 C8 C30 -50.7(3) . . . . ?
C9 P1 C8 C30 54.7(3) . . . . ?
C18 C5 C9 P1 120.1(3) . . . . ?
C7 C5 C9 P1 -59.8(3) . . . . ?
C2 P1 C9 C5 -59.8(2) . . . . ?
C8 P1 C9 C5 -164.9(2) . . . . ?
C2 C6 C10 C27 3.1(5) . . . . ?
C1 P2 C12 C16 -73.2(2) . . . . ?
C25 P2 C12 C16 -178.7(2) . . . . ?
B1 O3 C13 C11 178.1(3) . . . . ?
B1 O3 C13 C3 -2.6(3) . . . . ?
C18 C11 C13 O3 178.7(3) . . . . ?
C18 C11 C13 C3 -0.5(4) . . . . ?
O1 C3 C13 O3 2.3(3) . . . . ?
C7 C3 C13 O3 -178.5(2) . . . . ?
O1 C3 C13 C11 -178.4(3) . . . . ?
C7 C3 C13 C11 0.9(4) . . . . ?
B1 O2 C15 C17 169.4(3) . . . . ?
B1 O2 C15 C20 -8.7(3) . . . . ?
P2 C12 C16 C22 139.0(2) . . . . ?
P2 C12 C16 C17 -40.6(3) . . . . ?
O2 C15 C17 C16 -177.2(2) . . . . ?
C20 C15 C17 C16 0.7(4) . . . . ?
C22 C16 C17 C15 -2.2(4) . . . . ?
C12 C16 C17 C15 177.4(2) . . . . ?
C7 C5 C18 C11 0.9(4) . . . . ?
C9 C5 C18 C11 -179.0(3) . . . . ?
C13 C11 C18 C5 -0.4(4) . . . . ?
C32 C1 C19 C31 -0.8(5) . . . . ?
P2 C1 C19 C31 -175.7(3) . . . . ?
C22 C4 C20 O4 175.1(3) . . . . ?
C22 C4 C20 C15 -2.0(4) . . . . ?
B1 O4 C20 C4 -172.0(3) . . . . ?
B1 O4 C20 C15 5.4(3) . . . . ?
O2 C15 C20 C4 179.7(2) . . . . ?
C17 C15 C20 C4 1.5(4) . . . . ?
O2 C15 C20 O4 2.1(3) . . . . ?
C17 C15 C20 O4 -176.1(2) . . . . ?
C17 C16 C22 C4 1.7(4) . . . . ?
C12 C16 C22 C4 -177.9(3) . . . . ?
C20 C4 C22 C16 0.5(4) . . . . ?
C25 C14 C23 C38 -1.1(5) . . . . ?
C23 C14 C25 C28 0.3(4) . . . . ?
C23 C14 C25 P2 -176.2(2) . . . . ?
C1 P2 C25 C28 141.6(2) . . . . ?
C12 P2 C25 C28 -112.5(3) . . . . ?
C1 P2 C25 C14 -41.8(3) . . . . ?
C12 P2 C25 C14 64.0(3) . . . . ?
C6 C2 C26 C24 1.6(5) . . . . ?
P1 C2 C26 C24 -177.4(3) . . . . ?
C27 C24 C26 C2 -0.3(5) . . . . ?
C26 C24 C27 C10 0.3(6) . . . . ?
C6 C10 C27 C24 -1.7(5) . . . . ?
C14 C25 C28 C33 0.3(5) . . . . ?
P2 C25 C28 C33 177.0(3) . . . . ?
C37 C29 C30 C8 -0.6(5) . . . . ?
C34 C8 C30 C29 -0.4(5) . . . . ?
P1 C8 C30 C29 -178.8(3) . . . . ?
C1 C19 C31 C36 1.4(5) . . . . ?
C19 C1 C32 C35 -0.5(4) . . . . ?
P2 C1 C32 C35 173.8(2) . . . . ?
C25 C28 C33 C38 -0.3(5) . . . . ?
C3 O1 B1 O2 121.0(2) . . . . ?
C3 O1 B1 O3 -0.7(3) . . . . ?
C3 O1 B1 O4 -120.3(2) . . . . ?
C15 O2 B1 O1 134.6(2) . . . . ?
C15 O2 B1 O3 -106.7(2) . . . . ?
C15 O2 B1 O4 11.5(3) . . . . ?
C13 O3 B1 O1 2.0(3) . . . . ?
C13 O3 B1 O2 -120.9(2) . . . . ?
C13 O3 B1 O4 123.7(2) . . . . ?
C20 O4 B1 O1 -133.5(2) . . . . ?
C20 O4 B1 O2 -10.2(3) . . . . ?
C20 O4 B1 O3 109.0(2) . . . . ?
C37 C21 C34 C8 0.0(5) . . . . ?
C30 C8 C34 C21 0.7(5) . . . . ?
P1 C8 C34 C21 179.2(3) . . . . ?
C1 C32 C35 C36 1.4(5) . . . . ?
C32 C35 C36 C31 -0.8(5) . . . . ?
C19 C31 C36 C35 -0.5(5) . . . . ?
C34 C21 C37 C29 -0.9(5) . . . . ?
C30 C29 C37 C21 1.2(5) . . . . ?
C14 C23 C38 C33 1.2(5) . . . . ?
C28 C33 C38 C23 -0.5(6) . . . . ?
C41 N1 C39 C43 64.3(3) . . . . ?
C40 N1 C39 C43 -166.9(3) . . . . ?
C39 N1 C40 C44 179.1(3) . . . . ?
C41 N1 C40 C44 -52.6(4) . . . . ?
C39 N1 C41 C42 64.8(4) . . . . ?
C40 N1 C41 C42 -61.2(4) . . . . ?
