#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/47/4024727.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_4024727
loop_
_publ_author_name
'Prasad L. Polavarapu'
'Ana G. Petrovic'
'Sarah E. Vick'
'William D. Wulff'
'Hong Ren'
'Zhensheng Ding'
'Richard J. Staples'
_publ_section_title
;
Absolute Configuration of
3,3'-Diphenyl-[2,2'-binaphthalene]-1,1'-diol Revisited
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5451
_journal_page_last               5457
_journal_paper_doi               10.1021/jo901013z
_journal_volume                  74
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C32 H20 O4 P, C23 H27 N2 O4, 3(C2 H6 O), CH2 Cl2'
_chemical_formula_sum            'C62 H67 Cl2 N2 O11 P'
_chemical_formula_weight         1118.05
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3355(2)
_cell_length_b                   16.4408(2)
_cell_length_c                   27.3926(4)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.92
_cell_measurement_theta_min      2.69
_cell_volume                     5555.37(14)
_computing_cell_refinement       'APEX2 (BRUKER, V5-0, 2008)'
_computing_data_collection       'COSMO (BRUKER, V1.58, 2007)'
_computing_data_reduction        'SAINT (BRUKER, V7.56A, 2008)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω,and/f 0.5 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49513
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.69
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.5326
_exptl_absorpt_correction_T_min  0.4226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2360
_exptl_crystal_recrystallization_method 'CH2Cl2, EtOH'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         9705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+5.0521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                8190
_reflns_number_total             9705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901013z_si_001.cif
_cod_data_source_block           ww05_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_Hall     'P 2ac 2ab '
_cod_database_code               4024727
#BEGIN Tags that were not found in dictionaries:
_contact_crystallographer_name   'Richard Staples'
_contact_crystallographer_email  xraystaples@chemistry.msu.com
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+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_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 0.79052(9) 0.45415(7) 0.22570(4) 0.0403(3) Uani 1 1 d . . .
O1 O 0.6920(2) 0.46912(18) 0.18807(10) 0.0413(7) Uani 1 1 d . . .
O2 O 0.8667(2) 0.39287(18) 0.19455(11) 0.0406(7) Uani 1 1 d . . .
O3 O 0.7544(3) 0.4061(2) 0.26860(11) 0.0470(7) Uani 1 1 d . . .
O4 O 0.8428(3) 0.5333(2) 0.23277(12) 0.0543(8) Uani 1 1 d . . .
C1 C 0.6496(3) 0.4025(3) 0.16274(16) 0.0392(9) Uani 1 1 d . . .
C2 C 0.7066(3) 0.3702(2) 0.12426(15) 0.0370(9) Uani 1 1 d . . .
C3 C 0.6579(3) 0.3031(3) 0.09821(16) 0.0388(9) Uani 1 1 d . . .
C4 C 0.5553(4) 0.2776(3) 0.11162(18) 0.0457(11) Uani 1 1 d . . .
H4 H 0.5226 0.2348 0.0936 0.055 Uiso 1 1 calc R . .
C5 C 0.4969(4) 0.3118(3) 0.15052(18) 0.0470(11) Uani 1 1 d . . .
C6 C 0.3940(4) 0.2849(4) 0.1652(2) 0.0583(13) Uani 1 1 d . . .
H6 H 0.3594 0.2431 0.1470 0.070 Uiso 1 1 calc R . .
C7 C 0.3431(4) 0.3163(4) 0.2039(2) 0.0681(16) Uani 1 1 d . . .
H7 H 0.2743 0.2957 0.2133 0.082 Uiso 1 1 calc R . .
C8 C 0.3905(4) 0.3795(4) 0.2307(2) 0.0629(14) Uani 1 1 d . . .
H8 H 0.3531 0.4018 0.2578 0.076 Uiso 1 1 calc R . .
C9 C 0.4905(4) 0.4093(3) 0.21810(19) 0.0511(11) Uani 1 1 d . . .
H9 H 0.5222 0.4522 0.2365 0.061 Uiso 1 1 calc R . .
C10 C 0.5456(4) 0.3763(3) 0.17800(16) 0.0423(10) Uani 1 1 d . . .
C11 C 0.8912(3) 0.4146(2) 0.14646(16) 0.0381(9) Uani 1 1 d . . .
C12 C 0.8150(3) 0.4051(2) 0.11113(15) 0.0343(9) Uani 1 1 d . . .
C13 C 0.8425(3) 0.4280(2) 0.06216(16) 0.0378(9) Uani 1 1 d . . .
C14 C 0.9468(4) 0.4520(2) 0.05178(16) 0.0398(10) Uani 1 1 d . . .
H14 H 0.9654 0.4652 0.0191 0.048 Uiso 1 1 calc R . .
C15 C 1.0279(3) 0.4575(2) 0.08884(17) 0.0399(10) Uani 1 1 d . . .
C16 C 1.1352(4) 0.4820(2) 0.07801(19) 0.0468(11) Uani 1 1 d . . .
H16 H 1.1553 0.4932 0.0452 0.056 Uiso 1 1 calc R . .
C17 C 1.2099(4) 0.4896(3) 0.1144(2) 0.0526(12) Uani 1 1 d . . .
H17 H 1.2823 0.5044 0.1067 0.063 Uiso 1 1 calc R . .
C18 C 1.1804(4) 0.4756(3) 0.1626(2) 0.0541(12) Uani 1 1 d . . .
H18 H 1.2328 0.4824 0.1877 0.065 Uiso 1 1 calc R . .
C19 C 1.0771(4) 0.4523(3) 0.17463(19) 0.0478(11) Uani 1 1 d . . .
H19 H 1.0582 0.4431 0.2078 0.057 Uiso 1 1 calc R . .
C20 C 0.9990(3) 0.4421(2) 0.13740(17) 0.0396(10) Uani 1 1 d . . .
C21 C 0.7154(4) 0.2583(2) 0.05953(17) 0.0422(10) Uani 1 1 d . . .
C22 C 0.6597(4) 0.2359(3) 0.01666(18) 0.0496(11) Uani 1 1 d . . .
H22 H 0.5857 0.2504 0.0127 0.060 Uiso 1 1 calc R . .
C23 C 0.7122(5) 0.1929(3) -0.0195(2) 0.0609(13) Uani 1 1 d . . .
H23 H 0.6741 0.1786 -0.0484 0.073 Uiso 1 1 calc R . .
C24 C 0.8179(6) 0.1709(3) -0.0143(2) 0.0702(17) Uani 1 1 d . . .
H24 H 0.8535 0.1416 -0.0396 0.084 Uiso 1 1 calc R . .
C25 C 0.8731(5) 0.1910(3) 0.0275(2) 0.0606(14) Uani 1 1 d . . .
H25 H 0.9465 0.1747 0.0311 0.073 Uiso 1 1 calc R . .
C26 C 0.8235(4) 0.2346(3) 0.0641(2) 0.0464(11) Uani 1 1 d . . .
H26 H 0.8631 0.2486 0.0926 0.056 Uiso 1 1 calc R . .
C27 C 0.7612(4) 0.4299(2) 0.02142(15) 0.0381(9) Uani 1 1 d . . .
C28 C 0.6572(4) 0.4613(2) 0.02895(17) 0.0408(10) Uani 1 1 d . . .
H28 H 0.6368 0.4800 0.0605 0.049 Uiso 1 1 calc R . .
C29 C 0.5837(4) 0.4654(3) -0.00928(19) 0.0500(11) Uani 1 1 d . . .
H29 H 0.5133 0.4873 -0.0041 0.060 Uiso 1 1 calc R . .
C30 C 0.6135(5) 0.4376(3) -0.0549(2) 0.0597(15) Uani 1 1 d . . .
H30 H 0.5631 0.4397 -0.0811 0.072 Uiso 1 1 calc R . .
C31 C 0.7156(5) 0.4068(3) -0.06253(19) 0.0599(14) Uani 1 1 d . . .
H31 H 0.7353 0.3878 -0.0941 0.072 Uiso 1 1 calc R . .
C32 C 0.7906(5) 0.4031(3) -0.02461(17) 0.0511(11) Uani 1 1 d . . .
H32 H 0.8613 0.3823 -0.0303 0.061 Uiso 1 1 calc R . .
O5 O -0.0562(2) 0.60960(18) -0.02632(11) 0.0410(7) Uani 1 1 d . . .
O6 O -0.2405(2) 0.72365(19) 0.10660(12) 0.0463(7) Uani 1 1 d . . .
O7 O 0.3464(2) 0.5763(2) -0.04455(12) 0.0472(8) Uani 1 1 d . . .
O8 O 0.4584(2) 0.63659(19) 0.02511(12) 0.0445(7) Uani 1 1 d . . .
N1 N 0.0166(3) 0.69356(19) 0.03097(12) 0.0305(7) Uani 1 1 d . . .
N2 N 0.1019(3) 0.8383(2) 0.16960(12) 0.0358(8) Uani 1 1 d . . .
H2A H 0.1603 0.8618 0.1880 0.043 Uiso 1 1 d R . .
C33 C -0.0669(3) 0.6499(2) 0.01094(15) 0.0343(9) Uani 1 1 d . . .
C34 C -0.1729(3) 0.6542(3) 0.03860(16) 0.0363(9) Uani 1 1 d . . .
H34A H -0.2161 0.6056 0.0298 0.044 Uiso 1 1 calc R . .
H34B H -0.2131 0.7023 0.0267 0.044 Uiso 1 1 calc R . .
C35 C -0.1682(3) 0.6590(3) 0.09463(16) 0.0375(9) Uani 1 1 d . . .
H35 H -0.1968 0.6072 0.1087 0.045 Uiso 1 1 calc R . .
C36 C -0.0517(3) 0.6715(2) 0.11225(15) 0.0329(9) Uani 1 1 d . . .
H36 H -0.0135 0.6192 0.1053 0.039 Uiso 1 1 calc R . .
C37 C 0.0010(3) 0.7341(2) 0.07897(14) 0.0287(8) Uani 1 1 d . . .
H37 H -0.0480 0.7822 0.0751 0.034 Uiso 1 1 calc R . .
C38 C 0.1173(3) 0.7632(2) 0.09371(15) 0.0308(8) Uani 1 1 d . . .
C39 C 0.1883(3) 0.7119(2) 0.06108(14) 0.0311(8) Uani 1 1 d . . .
C40 C 0.1291(3) 0.6775(2) 0.02374(14) 0.0301(8) Uani 1 1 d . . .
C41 C 0.1775(3) 0.6327(2) -0.01339(15) 0.0326(8) Uani 1 1 d . . .
H41 H 0.1358 0.6114 -0.0396 0.039 Uiso 1 1 calc R . .
C42 C 0.2879(3) 0.6201(2) -0.01086(15) 0.0358(9) Uani 1 1 d . . .
C43 C 0.3503(3) 0.6529(2) 0.02759(16) 0.0350(9) Uani 1 1 d . . .
C44 C 0.3008(3) 0.7007(2) 0.06274(15) 0.0339(8) Uani 1 1 d . . .
H44 H 0.3427 0.7257 0.0877 0.041 Uiso 1 1 calc R . .
C45 C 0.1417(3) 0.7576(2) 0.14843(15) 0.0361(9) Uani 1 1 d . . .
H45 H 0.2220 0.7544 0.1529 0.043 Uiso 1 1 calc R . .
C46 C 0.0900(4) 0.6868(3) 0.17511(16) 0.0402(10) Uani 1 1 d . . .
H46A H 0.1057 0.6907 0.2105 0.048 Uiso 1 1 calc R . .
H46B H 0.1206 0.6349 0.1629 0.048 Uiso 1 1 calc R . .
C47 C -0.0325(3) 0.6882(3) 0.16668(15) 0.0367(9) Uani 1 1 d . . .
H47 H -0.0677 0.6446 0.1866 0.044 Uiso 1 1 calc R . .
C48 C 0.1317(3) 0.8551(2) 0.08384(15) 0.0346(9) Uani 1 1 d . . .
H48A H 0.2093 0.8700 0.0820 0.042 Uiso 1 1 calc R . .
H48B H 0.0954 0.8714 0.0531 0.042 Uiso 1 1 calc R . .
C49 C 0.0779(4) 0.8935(2) 0.12750(15) 0.0389(10) Uani 1 1 d . . .
H49A H 0.1076 0.9485 0.1335 0.047 Uiso 1 1 calc R . .
H49B H -0.0013 0.8980 0.1223 0.047 Uiso 1 1 calc R . .
C50 C 0.0056(4) 0.8291(3) 0.20329(16) 0.0416(10) Uani 1 1 d . . .
H50A H 0.0305 0.8090 0.2355 0.050 Uiso 1 1 calc R . .
H50B H -0.0290 0.8827 0.2082 0.050 Uiso 1 1 calc R . .
C51 C -0.0752(3) 0.7711(3) 0.18259(15) 0.0374(9) Uani 1 1 d . . .
C52 C -0.1790(4) 0.7918(3) 0.17944(17) 0.0466(11) Uani 1 1 d . . .
H52 H -0.2021 0.8434 0.1911 0.056 Uiso 1 1 calc R . .
C53 C -0.2613(4) 0.7336(4) 0.15740(19) 0.0552(13) Uani 1 1 d . . .
H53A H -0.2568 0.6803 0.1740 0.066 Uiso 1 1 calc R . .
H53B H -0.3354 0.7554 0.1622 0.066 Uiso 1 1 calc R . .
C54 C 0.2863(4) 0.5329(4) -0.0803(2) 0.0604(14) Uani 1 1 d . . .
H54A H 0.2371 0.4947 -0.0642 0.091 Uiso 1 1 calc R . .
H54B H 0.3363 0.5029 -0.1015 0.091 Uiso 1 1 calc R . .
H54C H 0.2441 0.5713 -0.1000 0.091 Uiso 1 1 calc R . .
C55 C 0.5241(4) 0.6686(3) 0.06344(18) 0.0484(11) Uani 1 1 d . . .
H55A H 0.5196 0.7281 0.0633 0.073 Uiso 1 1 calc R . .
H55B H 0.5995 0.6518 0.0585 0.073 Uiso 1 1 calc R . .
H55C H 0.4982 0.6478 0.0949 0.073 Uiso 1 1 calc R . .
C1S C 0.5880(6) 0.4648(5) 0.3663(3) 0.0845(19) Uani 1 1 d . . .
H1S1 H 0.6180 0.4624 0.3998 0.101 Uiso 1 1 calc R . .
H1S2 H 0.6496 0.4676 0.3432 0.101 Uiso 1 1 calc R . .
Cl1 Cl 0.5145(4) 0.3772(2) 0.35508(10) 0.1795(16) Uani 1 1 d . . .
Cl2 Cl 0.5121(4) 0.5491(2) 0.36054(18) 0.209(2) Uani 1 1 d . . .
O1S O 0.9284(7) 0.5943(4) 0.3118(3) 0.148(3) Uani 1 1 d . . .
H1S H 0.9934 0.5978 0.3030 0.222 Uiso 1 1 d R . .
C2S C 0.9303(8) 0.7274(4) 0.3444(3) 0.103(3) Uani 1 1 d . . .
H2S1 H 0.9323 0.7026 0.3770 0.154 Uiso 1 1 calc R . .
H2S2 H 0.8876 0.7776 0.3457 0.154 Uiso 1 1 calc R . .
H2S3 H 1.0043 0.7399 0.3338 0.154 Uiso 1 1 calc R . .
C3S C 0.8829(9) 0.6735(5) 0.3117(3) 0.107(3) Uani 1 1 d . . .
H3SC H 0.8894 0.6964 0.2784 0.128 Uiso 1 1 calc R . .
H3SD H 0.8046 0.6692 0.3193 0.128 Uiso 1 1 calc R . .
O2S O 0.4127(5) 0.6444(3) 0.1983(2) 0.114(2) Uani 1 1 d . . .
H2S H 0.4474 0.6034 0.2079 0.170 Uiso 1 1 d R . .
C4S C 0.3382(8) 0.7422(5) 0.2232(4) 0.110(3) Uani 1 1 d . . .
H4S1 H 0.2873 0.6974 0.2175 0.165 Uiso 1 1 calc R . .
H4S2 H 0.3341 0.7808 0.1960 0.165 Uiso 1 1 calc R . .
H4S3 H 0.3194 0.7700 0.2537 0.165 Uiso 1 1 calc R . .
C5S C 0.4355(9) 0.7136(6) 0.2263(6) 0.163(6) Uani 1 1 d . . .
H5S1 H 0.4569 0.7004 0.2602 0.195 Uiso 1 1 calc R . .
H5S2 H 0.4903 0.7495 0.2110 0.195 Uiso 1 1 calc R . .
O3SA O 0.7051(9) 0.1793(8) 0.2120(3) 0.098(3) Uani 0.50 1 d P A 1
H3SA H 0.7481 0.2014 0.2317 0.147 Uiso 0.50 1 d PR A 1
C6SA C 0.7643(9) 0.1316(5) 0.1766(3) 0.081(6) Uani 0.50 1 d P A 1
H6SA H 0.8316 0.1594 0.1661 0.097 Uiso 0.50 1 calc PR A 1
H6SB H 0.7194 0.1194 0.1475 0.097 Uiso 0.50 1 calc PR A 1
C7SA C 0.7887(8) 0.0552(5) 0.2059(3) 0.065(4) Uani 0.50 1 d P A 1
H7SA H 0.8306 0.0172 0.1858 0.098 Uiso 0.50 1 calc PR A 1
H7SB H 0.7205 0.0295 0.2159 0.098 Uiso 0.50 1 calc PR A 1
H7SC H 0.8308 0.0698 0.2350 0.098 Uiso 0.50 1 calc PR A 1
O3SB O 0.8844(6) 0.0146(3) 0.1897(3) 0.0477(16) Uani 0.50 1 d P B 2
H3SB H 0.9331 0.0490 0.1840 0.072 Uiso 0.50 1 calc PR B 2
C7SB C 0.7643(9) 0.1316(5) 0.1766(3) 0.176(8) Uani 0.50 1 d P B 2
H7SD H 0.6982 0.1573 0.1892 0.263 Uiso 0.50 1 calc PR B 2
H7SE H 0.7538 0.1171 0.1422 0.263 Uiso 0.50 1 calc PR B 2
H7SF H 0.8251 0.1697 0.1794 0.263 Uiso 0.50 1 calc PR B 2
C6SB C 0.7887(8) 0.0552(5) 0.2059(3) 0.184(9) Uani 0.50 1 d P B 2
H6SC H 0.7974 0.0701 0.2407 0.221 Uiso 0.50 1 calc PR B 2
H6SD H 0.7264 0.0175 0.2034 0.221 Uiso 0.50 1 calc PR B 2
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O4 P1 O3 120.0(2) . . ?
O4 P1 O1 106.31(18) . . ?
O3 P1 O1 111.17(17) . . ?
O4 P1 O2 111.51(18) . . ?
O3 P1 O2 105.04(17) . . ?
O1 P1 O2 101.26(16) . . ?
C1 O1 P1 118.6(3) . . ?
C11 O2 P1 117.6(3) . . ?
C2 C1 O1 119.5(4) . . ?
C2 C1 C10 124.9(4) . . ?
O1 C1 C10 115.5(4) . . ?
C1 C2 C3 117.5(4) . . ?
C1 C2 C12 119.5(4) . . ?
C3 C2 C12 123.0(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C21 118.7(4) . . ?
C2 C3 C21 122.5(4) . . ?
C3 C4 C5 123.3(4) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C6 C5 C4 123.7(5) . . ?
C6 C5 C10 117.5(5) . . ?
C4 C5 C10 118.7(4) . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C1 123.6(5) . . ?
C9 C10 C5 119.7(4) . . ?
C1 C10 C5 116.7(4) . . ?
C12 C11 O2 119.5(4) . . ?
C12 C11 C20 123.9(4) . . ?
O2 C11 C20 116.5(4) . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 C2 119.3(4) . . ?
C13 C12 C2 122.4(4) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 C27 117.7(4) . . ?
C12 C13 C27 122.9(4) . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C20 C15 C16 119.2(4) . . ?
C20 C15 C14 119.0(4) . . ?
C16 C15 C14 121.6(4) . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 119.4(4) . . ?
C15 C20 C11 117.4(4) . . ?
C19 C20 C11 123.2(4) . . ?
C26 C21 C22 117.9(5) . . ?
C26 C21 C3 122.3(4) . . ?
C22 C21 C3 119.8(4) . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C27 C28 119.5(4) . . ?
C32 C27 C13 119.8(4) . . ?
C28 C27 C13 120.7(4) . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.5(5) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 119.5(5) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C53 O6 C35 115.1(4) . . ?
C42 O7 C54 116.9(3) . . ?
C43 O8 C55 116.5(3) . . ?
C33 N1 C40 125.4(3) . . ?
C33 N1 C37 119.5(3) . . ?
C40 N1 C37 109.4(3) . . ?
C49 N2 C50 112.0(3) . . ?
C49 N2 C45 107.3(3) . . ?
C50 N2 C45 113.4(3) . . ?
C49 N2 H2A 108.0 . . ?
C50 N2 H2A 108.0 . . ?
C45 N2 H2A 108.0 . . ?
O5 C33 N1 122.5(4) . . ?
O5 C33 C34 122.4(4) . . ?
N1 C33 C34 115.1(4) . . ?
C33 C34 C35 118.0(3) . . ?
C33 C34 H34A 107.8 . . ?
C35 C34 H34A 107.8 . . ?
C33 C34 H34B 107.8 . . ?
C35 C34 H34B 107.8 . . ?
H34A C34 H34B 107.1 . . ?
O6 C35 C36 114.5(3) . . ?
O6 C35 C34 104.2(3) . . ?
C36 C35 C34 110.9(3) . . ?
O6 C35 H35 109.0 . . ?
C36 C35 H35 109.0 . . ?
C34 C35 H35 109.0 . . ?
C37 C36 C35 107.7(3) . . ?
C37 C36 C47 113.3(3) . . ?
C35 C36 C47 118.4(3) . . ?
C37 C36 H36 105.5 . . ?
C35 C36 H36 105.5 . . ?
C47 C36 H36 105.5 . . ?
N1 C37 C36 106.4(3) . . ?
N1 C37 C38 104.3(3) . . ?
C36 C37 C38 116.4(3) . . ?
N1 C37 H37 109.8 . . ?
C36 C37 H37 109.8 . . ?
C38 C37 H37 109.8 . . ?
C39 C38 C45 115.6(3) . . ?
C39 C38 C48 112.1(3) . . ?
C45 C38 C48 102.0(3) . . ?
C39 C38 C37 102.0(3) . . ?
C45 C38 C37 114.5(3) . . ?
C48 C38 C37 111.0(3) . . ?
C40 C39 C44 119.7(4) . . ?
C40 C39 C38 111.2(3) . . ?
C44 C39 C38 129.0(4) . . ?
C39 C40 C41 122.2(4) . . ?
C39 C40 N1 109.7(3) . . ?
C41 C40 N1 128.1(4) . . ?
C42 C41 C40 117.8(4) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C41 C42 O7 124.3(4) . . ?
C41 C42 C43 121.3(4) . . ?
O7 C42 C43 114.5(4) . . ?
O8 C43 C44 125.3(4) . . ?
O8 C43 C42 115.0(4) . . ?
C44 C43 C42 119.7(4) . . ?
C43 C44 C39 119.2(4) . . ?
C43 C44 H44 120.4 . . ?
C39 C44 H44 120.4 . . ?
C46 C45 N2 110.5(3) . . ?
C46 C45 C38 115.8(3) . . ?
N2 C45 C38 104.9(3) . . ?
C46 C45 H45 108.5 . . ?
N2 C45 H45 108.5 . . ?
C38 C45 H45 108.5 . . ?
C45 C46 C47 109.3(3) . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 C51 108.2(3) . . ?
C46 C47 C36 107.2(3) . . ?
C51 C47 C36 112.6(3) . . ?
C46 C47 H47 109.6 . . ?
C51 C47 H47 109.6 . . ?
C36 C47 H47 109.6 . . ?
C49 C48 C38 102.7(3) . . ?
C49 C48 H48A 111.2 . . ?
C38 C48 H48A 111.2 . . ?
C49 C48 H48B 111.2 . . ?
C38 C48 H48B 111.2 . . ?
H48A C48 H48B 109.1 . . ?
N2 C49 C48 105.7(3) . . ?
N2 C49 H49A 110.6 . . ?
C48 C49 H49A 110.6 . . ?
N2 C49 H49B 110.6 . . ?
C48 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
C51 C50 N2 110.9(3) . . ?
C51 C50 H50A 109.5 . . ?
N2 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
N2 C50 H50B 109.5 . . ?
H50A C50 H50B 108.0 . . ?
C52 C51 C50 120.4(4) . . ?
C52 C51 C47 122.9(4) . . ?
C50 C51 C47 116.7(4) . . ?
C51 C52 C53 120.6(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
O6 C53 C52 109.9(4) . . ?
O6 C53 H53A 109.7 . . ?
C52 C53 H53A 109.7 . . ?
O6 C53 H53B 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
O7 C54 H54A 109.5 . . ?
O7 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O7 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O8 C55 H55A 109.5 . . ?
O8 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O8 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Cl2 C1S Cl1 112.2(4) . . ?
Cl2 C1S H1S1 109.2 . . ?
Cl1 C1S H1S1 109.2 . . ?
Cl2 C1S H1S2 109.2 . . ?
Cl1 C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
C3S O1S H1S 108.3 . . ?
C3S C2S H2S1 109.5 . . ?
C3S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C3S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S C3S O1S 114.6(8) . . ?
C2S C3S H3SC 108.6 . . ?
O1S C3S H3SC 108.6 . . ?
C2S C3S H3SD 108.6 . . ?
O1S C3S H3SD 108.6 . . ?
H3SC C3S H3SD 107.6 . . ?
C5S O2S H2S 112.3 . . ?
C5S C4S H4S1 109.5 . . ?
C5S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C5S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C4S C5S O2S 94.2(8) . . ?
C4S C5S H5S1 112.9 . . ?
O2S C5S H5S1 112.9 . . ?
C4S C5S H5S2 112.9 . . ?
O2S C5S H5S2 112.9 . . ?
H5S1 C5S H5S2 110.3 . . ?
C6SA O3SA H3SA 110.3 . . ?
O3SA C6SA C7SA 101.1(7) . . ?
O3SA C6SA H6SA 111.6 . . ?
C7SA C6SA H6SA 111.6 . . ?
O3SA C6SA H6SB 111.6 . . ?
C7SA C6SA H6SB 111.6 . . ?
H6SA C6SA H6SB 109.4 . . ?
C6SA C7SA H7SA 109.5 . . ?
C6SA C7SA H7SB 109.5 . . ?
H7SA C7SA H7SB 109.5 . . ?
C6SA C7SA H7SC 109.5 . . ?
H7SA C7SA H7SC 109.5 . . ?
H7SB C7SA H7SC 109.5 . . ?
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 O4 1.466(3) . ?
P1 O3 1.485(3) . ?
P1 O1 1.613(3) . ?
P1 O2 1.620(3) . ?
O1 C1 1.398(5) . ?
O2 C11 1.398(5) . ?
C1 C2 1.373(6) . ?
C1 C10 1.417(6) . ?
C2 C3 1.445(6) . ?
C2 C12 1.499(6) . ?
C3 C4 1.383(6) . ?
C3 C21 1.472(6) . ?
C4 C5 1.404(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(7) . ?
C5 C10 1.432(7) . ?
C6 C7 1.336(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(7) . ?
C9 H9 0.9500 . ?
C11 C12 1.358(6) . ?
C11 C20 1.427(6) . ?
C12 C13 1.434(6) . ?
C13 C14 1.375(6) . ?
C13 C27 1.501(6) . ?
C14 C15 1.428(6) . ?
C14 H14 0.9500 . ?
C15 C20 1.400(6) . ?
C15 C16 1.415(6) . ?
C16 C17 1.362(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.413(6) . ?
C19 H19 0.9500 . ?
C21 C26 1.396(6) . ?
C21 C22 1.409(7) . ?
C22 C23 1.379(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.362(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.384(7) . ?
C27 C28 1.399(6) . ?
C28 C29 1.387(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
O5 C33 1.224(5) . ?
O6 C53 1.425(6) . ?
O6 C35 1.425(5) . ?
O7 C42 1.375(5) . ?
O7 C54 1.421(6) . ?
O8 C43 1.362(5) . ?
O8 C55 1.427(5) . ?
N1 C33 1.370(5) . ?
N1 C40 1.427(5) . ?
N1 C37 1.487(5) . ?
N2 C49 1.497(5) . ?
N2 C50 1.512(6) . ?
N2 C45 1.528(5) . ?
N2 H2A 0.9601 . ?
C33 C34 1.513(6) . ?
C34 C35 1.538(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.529(6) . ?
C35 H35 1.0000 . ?
C36 C37 1.521(5) . ?
C36 C47 1.535(6) . ?
C36 H36 1.0000 . ?
C37 C38 1.565(5) . ?
C37 H37 1.0000 . ?
C38 C39 1.509(5) . ?
C38 C45 1.532(6) . ?
C38 C48 1.545(5) . ?
C39 C40 1.378(6) . ?
C39 C44 1.401(5) . ?
C40 C41 1.390(6) . ?
C41 C42 1.380(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.412(6) . ?
C43 C44 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.516(6) . ?
C45 H45 1.0000 . ?
C46 C47 1.530(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C51 1.525(6) . ?
C47 H47 1.0000 . ?
C48 C49 1.506(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.491(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.328(6) . ?
C52 C53 1.519(7) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C1S Cl2 1.681(8) . ?
C1S Cl1 1.729(8) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
O1S C3S 1.419(10) . ?
O1S H1S 0.8400 . ?
C2S C3S 1.390(11) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
O2S C5S 1.400(11) . ?
O2S H2S 0.8400 . ?
C4S C5S 1.292(12) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
O3SA C6SA 1.445(13) . ?
O3SA H3SA 0.8399 . ?
C6SA C7SA 1.522(11) . ?
C6SA H6SA 0.9900 . ?
C6SA H6SB 0.9900 . ?
C7SA H7SA 0.9800 . ?
C7SA H7SB 0.9800 . ?
C7SA H7SC 0.9800 . ?
O3SB H3SB 0.8400 . ?
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
O4 P1 O1 C1 160.0(3) . . . . ?
O3 P1 O1 C1 -67.8(3) . . . . ?
O2 P1 O1 C1 43.4(3) . . . . ?
O4 P1 O2 C11 -63.6(3) . . . . ?
O3 P1 O2 C11 164.9(3) . . . . ?
O1 P1 O2 C11 49.1(3) . . . . ?
P1 O1 C1 C2 -75.6(4) . . . . ?
P1 O1 C1 C10 107.8(4) . . . . ?
O1 C1 C2 C3 -178.0(3) . . . . ?
C10 C1 C2 C3 -1.8(6) . . . . ?
O1 C1 C2 C12 2.1(6) . . . . ?
C10 C1 C2 C12 178.4(4) . . . . ?
C1 C2 C3 C4 3.2(6) . . . . ?
C12 C2 C3 C4 -177.0(4) . . . . ?
C1 C2 C3 C21 -173.9(4) . . . . ?
C12 C2 C3 C21 5.9(6) . . . . ?
C2 C3 C4 C5 -2.3(6) . . . . ?
C21 C3 C4 C5 174.9(4) . . . . ?
C3 C4 C5 C6 -178.3(5) . . . . ?
C3 C4 C5 C10 -0.2(7) . . . . ?
C4 C5 C6 C7 176.7(5) . . . . ?
C10 C5 C6 C7 -1.5(8) . . . . ?
C5 C6 C7 C8 1.7(9) . . . . ?
C6 C7 C8 C9 -0.9(9) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C8 C9 C10 C1 -179.1(5) . . . . ?
C8 C9 C10 C5 0.1(7) . . . . ?
C2 C1 C10 C9 178.6(4) . . . . ?
O1 C1 C10 C9 -4.9(6) . . . . ?
C2 C1 C10 C5 -0.7(6) . . . . ?
O1 C1 C10 C5 175.8(4) . . . . ?
C6 C5 C10 C9 0.5(7) . . . . ?
C4 C5 C10 C9 -177.7(4) . . . . ?
C6 C5 C10 C1 179.9(4) . . . . ?
C4 C5 C10 C1 1.7(6) . . . . ?
P1 O2 C11 C12 -76.3(4) . . . . ?
P1 O2 C11 C20 106.7(4) . . . . ?
O2 C11 C12 C13 180.0(3) . . . . ?
C20 C11 C12 C13 -3.2(6) . . . . ?
O2 C11 C12 C2 -1.1(6) . . . . ?
C20 C11 C12 C2 175.7(4) . . . . ?
C1 C2 C12 C11 50.9(5) . . . . ?
C3 C2 C12 C11 -128.9(4) . . . . ?
C1 C2 C12 C13 -130.2(4) . . . . ?
C3 C2 C12 C13 50.0(5) . . . . ?
C11 C12 C13 C14 5.4(6) . . . . ?
C2 C12 C13 C14 -173.6(4) . . . . ?
C11 C12 C13 C27 -172.4(4) . . . . ?
C2 C12 C13 C27 8.7(6) . . . . ?
C12 C13 C14 C15 -2.2(6) . . . . ?
C27 C13 C14 C15 175.6(4) . . . . ?
C13 C14 C15 C20 -3.3(6) . . . . ?
C13 C14 C15 C16 179.8(4) . . . . ?
C20 C15 C16 C17 0.7(6) . . . . ?
C14 C15 C16 C17 177.7(4) . . . . ?
C15 C16 C17 C18 -1.9(7) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C16 C15 C20 C19 0.9(6) . . . . ?
C14 C15 C20 C19 -176.2(4) . . . . ?
C16 C15 C20 C11 -177.6(4) . . . . ?
C14 C15 C20 C11 5.3(6) . . . . ?
C18 C19 C20 C15 -1.2(7) . . . . ?
C18 C19 C20 C11 177.2(4) . . . . ?
C12 C11 C20 C15 -2.2(6) . . . . ?
O2 C11 C20 C15 174.7(3) . . . . ?
C12 C11 C20 C19 179.4(4) . . . . ?
O2 C11 C20 C19 -3.7(6) . . . . ?
C4 C3 C21 C26 -133.5(4) . . . . ?
C2 C3 C21 C26 43.6(6) . . . . ?
C4 C3 C21 C22 44.6(6) . . . . ?
C2 C3 C21 C22 -138.3(4) . . . . ?
C26 C21 C22 C23 -0.9(6) . . . . ?
C3 C21 C22 C23 -179.1(4) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C24 C25 C26 C21 0.7(7) . . . . ?
C22 C21 C26 C25 0.3(6) . . . . ?
C3 C21 C26 C25 178.4(4) . . . . ?
C14 C13 C27 C32 41.8(6) . . . . ?
C12 C13 C27 C32 -140.4(4) . . . . ?
C14 C13 C27 C28 -135.7(4) . . . . ?
C12 C13 C27 C28 42.0(6) . . . . ?
C32 C27 C28 C29 0.2(6) . . . . ?
C13 C27 C28 C29 177.8(4) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C28 C29 C30 C31 -0.7(7) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C28 C27 C32 C31 -0.9(6) . . . . ?
C13 C27 C32 C31 -178.5(4) . . . . ?
C30 C31 C32 C27 0.7(7) . . . . ?
C40 N1 C33 O5 -23.4(6) . . . . ?
C37 N1 C33 O5 -173.7(4) . . . . ?
C40 N1 C33 C34 155.7(4) . . . . ?
C37 N1 C33 C34 5.5(5) . . . . ?
O5 C33 C34 C35 144.2(4) . . . . ?
N1 C33 C34 C35 -35.0(5) . . . . ?
C53 O6 C35 C36 -66.4(5) . . . . ?
C53 O6 C35 C34 172.3(3) . . . . ?
C33 C34 C35 O6 132.3(4) . . . . ?
C33 C34 C35 C36 8.5(5) . . . . ?
O6 C35 C36 C37 -75.0(4) . . . . ?
C34 C35 C36 C37 42.6(4) . . . . ?
O6 C35 C36 C47 55.1(5) . . . . ?
C34 C35 C36 C47 172.7(3) . . . . ?
C33 N1 C37 C36 46.5(4) . . . . ?
C40 N1 C37 C36 -108.1(3) . . . . ?
C33 N1 C37 C38 170.1(3) . . . . ?
C40 N1 C37 C38 15.5(4) . . . . ?
C35 C36 C37 N1 -70.6(4) . . . . ?
C47 C36 C37 N1 156.5(3) . . . . ?
C35 C36 C37 C38 173.7(3) . . . . ?
C47 C36 C37 C38 40.8(4) . . . . ?
N1 C37 C38 C39 -18.1(4) . . . . ?
C36 C37 C38 C39 98.7(4) . . . . ?
N1 C37 C38 C45 -143.7(3) . . . . ?
C36 C37 C38 C45 -26.9(5) . . . . ?
N1 C37 C38 C48 101.5(3) . . . . ?
C36 C37 C38 C48 -141.7(3) . . . . ?
C45 C38 C39 C40 140.6(3) . . . . ?
C48 C38 C39 C40 -103.1(4) . . . . ?
C37 C38 C39 C40 15.8(4) . . . . ?
C45 C38 C39 C44 -43.8(6) . . . . ?
C48 C38 C39 C44 72.5(5) . . . . ?
C37 C38 C39 C44 -168.7(4) . . . . ?
C44 C39 C40 C41 -1.1(6) . . . . ?
C38 C39 C40 C41 174.9(3) . . . . ?
C44 C39 C40 N1 177.2(3) . . . . ?
C38 C39 C40 N1 -6.8(4) . . . . ?
C33 N1 C40 C39 -158.8(4) . . . . ?
C37 N1 C40 C39 -6.0(4) . . . . ?
C33 N1 C40 C41 19.4(6) . . . . ?
C37 N1 C40 C41 172.1(4) . . . . ?
C39 C40 C41 C42 2.8(6) . . . . ?
N1 C40 C41 C42 -175.2(4) . . . . ?
C40 C41 C42 O7 179.3(4) . . . . ?
C40 C41 C42 C43 -1.2(6) . . . . ?
C54 O7 C42 C41 -8.6(6) . . . . ?
C54 O7 C42 C43 171.8(4) . . . . ?
C55 O8 C43 C44 3.3(6) . . . . ?
C55 O8 C43 C42 -179.8(4) . . . . ?
C41 C42 C43 O8 -179.1(4) . . . . ?
O7 C42 C43 O8 0.5(5) . . . . ?
C41 C42 C43 C44 -2.0(6) . . . . ?
O7 C42 C43 C44 177.6(4) . . . . ?
O8 C43 C44 C39 -179.5(4) . . . . ?
C42 C43 C44 C39 3.7(6) . . . . ?
C40 C39 C44 C43 -2.2(6) . . . . ?
C38 C39 C44 C43 -177.4(4) . . . . ?
C49 N2 C45 C46 -136.6(4) . . . . ?
C50 N2 C45 C46 -12.4(5) . . . . ?
C49 N2 C45 C38 -11.2(4) . . . . ?
C50 N2 C45 C38 113.1(4) . . . . ?
C39 C38 C45 C46 -83.7(4) . . . . ?
C48 C38 C45 C46 154.4(3) . . . . ?
C37 C38 C45 C46 34.4(5) . . . . ?
C39 C38 C45 N2 154.3(3) . . . . ?
C48 C38 C45 N2 32.4(4) . . . . ?
C37 C38 C45 N2 -87.6(4) . . . . ?
N2 C45 C46 C47 63.9(4) . . . . ?
C38 C45 C46 C47 -55.1(5) . . . . ?
C45 C46 C47 C51 -55.5(4) . . . . ?
C45 C46 C47 C36 66.2(4) . . . . ?
C37 C36 C47 C46 -60.0(4) . . . . ?
C35 C36 C47 C46 172.5(4) . . . . ?
C37 C36 C47 C51 58.9(4) . . . . ?
C35 C36 C47 C51 -68.6(5) . . . . ?
C39 C38 C48 C49 -166.1(3) . . . . ?
C45 C38 C48 C49 -41.8(4) . . . . ?
C37 C38 C48 C49 80.5(4) . . . . ?
C50 N2 C49 C48 -140.4(3) . . . . ?
C45 N2 C49 C48 -15.3(4) . . . . ?
C38 C48 C49 N2 35.5(4) . . . . ?
C49 N2 C50 C51 78.5(4) . . . . ?
C45 N2 C50 C51 -43.1(5) . . . . ?
N2 C50 C51 C52 -129.5(4) . . . . ?
N2 C50 C51 C47 51.8(5) . . . . ?
C46 C47 C51 C52 179.4(4) . . . . ?
C36 C47 C51 C52 61.1(5) . . . . ?
C46 C47 C51 C50 -1.8(5) . . . . ?
C36 C47 C51 C50 -120.2(4) . . . . ?
C50 C51 C52 C53 178.7(4) . . . . ?
C47 C51 C52 C53 -2.6(7) . . . . ?
C35 O6 C53 C52 89.8(5) . . . . ?
C51 C52 C53 O6 -67.2(6) . . . . ?
