#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:26:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179412 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330920.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_4330920
loop_
_publ_author_name
'Nick A. Giffin'
'Arthur D. Hendsbee'
'Tracey L. Roemmele'
'Michael D. Lumsden'
'Cory C. Pye'
'Jason D. Masuda'
_publ_contact_author_address
; The Maritimes Centre for Green Chemistry
  Department of Chemistry
  Saint Mary's University
  923 Robie St
  Halifax, Nova Scotia
  B3H 3C3 
  Canada
;
_publ_contact_author_email       jason.masuda@smu.ca
_publ_contact_author_name        'Jason D. Masuda'
_publ_section_title
;
 Preparation of a Diphosphine with Persistent Phosphinyl Radical Character
 in Solution: Characterization, Reactivity with O2, S8, Se, Te, and P4,
 and Electronic Structure Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11837
_journal_page_last               11850
_journal_paper_doi               10.1021/ic301758k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C52 H76 N4 P2 '
_chemical_formula_sum            'C52 H76 N4 P2'
_chemical_formula_weight         819.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   12.3916(15)
_cell_length_b                   17.744(2)
_cell_length_c                   24.391(3)
_cell_measurement_reflns_used    3769
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.17
_cell_volume                     5363.0(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40991
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_description       Block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          .4019
_exptl_crystal_size_mid          .3662
_exptl_crystal_size_min          .3476
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0517
_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)+(0.0559P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                4260
_reflns_number_total             6578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301758k_si_001_1.cif
_cod_data_source_block           Compound_1
_cod_original_cell_volume        5362.8(11)
_cod_database_code               4330920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_group
P1A P 0.68603(4) 0.20224(2) 0.393808(19) 0.01925(13) Uani 0.9443(14) 1 d P 1
N1A N 0.64675(13) 0.16524(10) 0.45494(7) 0.0226(4) Uani 0.9443(14) 1 d PD 1
N2A N 0.77577(15) 0.12931(9) 0.38288(8) 0.0231(4) Uani 0.9443(14) 1 d PD 1
C25A C 0.72156(15) 0.10666(9) 0.47478(7) 0.0255(4) Uani 0.9443(14) 1 d PD 1
H25A H 0.6833 0.0699 0.4969 0.030(5) Uiso 0.9443(14) 1 calc PR 1
H25B H 0.7781 0.1290 0.4969 0.028(5) Uiso 0.9443(14) 1 calc PR 1
C26A C 0.76952(15) 0.06919(10) 0.42404(8) 0.0234(4) Uani 0.9443(14) 1 d PD 1
H26A H 0.8407 0.0491 0.4319 0.029(5) Uiso 0.9443(14) 1 calc PR 1
H26B H 0.7236 0.0285 0.4114 0.018(5) Uiso 0.9443(14) 1 calc PR 1
P1B P 0.7663(7) 0.1840(3) 0.4433(4) 0.033(3) Uani 0.0557(14) 1 d PD 2
N1B N 0.645(3) 0.1383(13) 0.4427(14) 0.022(9) Uiso 0.0557(14) 1 d PD 2
N2B N 0.799(3) 0.1187(15) 0.3986(13) 0.016(8) Uiso 0.0557(14) 1 d PD 2
C25B C 0.680(2) 0.0590(13) 0.4490(12) 0.0255(4) Uani 0.0557(14) 1 d PD 2
H25C H 0.6192 0.0260 0.4411 0.031 Uiso 0.0557(14) 1 calc PR 2
H25D H 0.7015 0.0504 0.4866 0.031 Uiso 0.0557(14) 1 calc PR 2
C26B C 0.773(3) 0.0393(15) 0.4109(14) 0.0234(4) Uani 0.0557(14) 1 d PD 2
H26C H 0.8312 0.0132 0.4296 0.028 Uiso 0.0557(14) 1 calc PR 2
H26D H 0.7504 0.0112 0.3788 0.028 Uiso 0.0557(14) 1 calc PR 2
C1 C 0.84475(14) 0.12356(8) 0.33602(7) 0.0240(4) Uani 1 1 d . .
C2 C 0.79884(14) 0.11611(9) 0.28347(7) 0.0253(4) Uani 1 1 d . .
C3 C 0.86761(15) 0.11570(9) 0.23826(7) 0.0289(4) Uani 1 1 d . .
H3 H 0.8381 0.1123 0.2033 0.035 Uiso 1 1 calc R .
C4 C 0.97740(15) 0.12019(10) 0.24381(8) 0.0330(4) Uani 1 1 d . .
H4 H 1.0215 0.1200 0.2130 0.040 Uiso 1 1 calc R .
C5 C 1.02176(15) 0.12499(10) 0.29530(8) 0.0327(4) Uani 1 1 d . .
H5 H 1.0964 0.1268 0.2989 0.039 Uiso 1 1 calc R .
C6 C 0.95779(14) 0.12713(9) 0.34220(7) 0.0266(4) Uani 1 1 d . .
C7 C 0.53512(14) 0.16074(9) 0.47182(7) 0.0250(4) Uani 1 1 d . .
C8 C 0.45957(14) 0.11515(9) 0.44422(7) 0.0262(4) Uani 1 1 d . .
C9 C 0.35451(15) 0.11203(10) 0.46461(8) 0.0309(4) Uani 1 1 d . .
H9 H 0.3038 0.0823 0.4467 0.037 Uiso 1 1 calc R .
C10 C 0.32384(16) 0.15189(10) 0.51061(8) 0.0356(5) Uani 1 1 d . .
H10 H 0.2536 0.1485 0.5238 0.043 Uiso 1 1 calc R .
C11 C 0.39832(16) 0.19666(10) 0.53678(8) 0.0353(5) Uani 1 1 d . .
H11 H 0.3774 0.2238 0.5676 0.042 Uiso 1 1 calc R .
C12 C 0.50447(15) 0.20246(9) 0.51817(7) 0.0279(4) Uani 1 1 d . .
C13 C 1.01292(14) 0.13361(10) 0.39761(8) 0.0317(4) Uani 1 1 d . .
H13 H 0.9579 0.1470 0.4248 0.038 Uiso 1 1 calc R .
C14 C 1.06274(16) 0.05738(10) 0.41490(9) 0.0374(5) Uani 1 1 d . .
H14A H 1.0080 0.0191 0.4143 0.056 Uiso 1 1 calc R .
H14B H 1.0917 0.0616 0.4513 0.056 Uiso 1 1 calc R .
H14C H 1.1194 0.0441 0.3899 0.056 Uiso 1 1 calc R .
C15 C 1.09920(16) 0.19451(10) 0.39856(9) 0.0393(5) Uani 1 1 d . .
H15A H 1.1222 0.2029 0.4357 0.059 Uiso 1 1 calc R .
H15B H 1.0702 0.2404 0.3838 0.059 Uiso 1 1 calc R .
H15C H 1.1597 0.1787 0.3768 0.059 Uiso 1 1 calc R .
C16 C 0.67837(14) 0.10889(9) 0.27351(8) 0.0290(4) Uani 1 1 d . .
H16 H 0.6434 0.1027 0.3093 0.035 Uiso 1 1 calc R .
C17 C 0.63152(16) 0.17921(11) 0.24701(9) 0.0390(5) Uani 1 1 d . .
H17A H 0.6416 0.2215 0.2710 0.058 Uiso 1 1 calc R .
H17B H 0.5558 0.1719 0.2405 0.058 Uiso 1 1 calc R .
H17C H 0.6676 0.1886 0.2128 0.058 Uiso 1 1 calc R .
C18 C 0.65180(18) 0.03925(11) 0.23926(10) 0.0500(6) Uani 1 1 d . .
H18A H 0.6826 0.0446 0.2033 0.075 Uiso 1 1 calc R .
H18B H 0.5749 0.0341 0.2362 0.075 Uiso 1 1 calc R .
H18C H 0.6812 -0.0047 0.2567 0.075 Uiso 1 1 calc R .
C19 C 0.48747(14) 0.06795(9) 0.39459(7) 0.0287(4) Uani 1 1 d . .
H19 H 0.5625 0.0791 0.3848 0.034 Uiso 1 1 calc R .
C20 C 0.41708(16) 0.08748(12) 0.34494(8) 0.0404(5) Uani 1 1 d . .
H20A H 0.4385 0.0572 0.3142 0.061 Uiso 1 1 calc R .
H20B H 0.4258 0.1398 0.3360 0.061 Uiso 1 1 calc R .
H20C H 0.3428 0.0776 0.3535 0.061 Uiso 1 1 calc R .
C21 C 0.48043(18) -0.01628(10) 0.40773(9) 0.0441(5) Uani 1 1 d . .
H21A H 0.5214 -0.0268 0.4402 0.066 Uiso 1 1 calc R .
H21B H 0.5091 -0.0448 0.3776 0.066 Uiso 1 1 calc R .
H21C H 0.4064 -0.0300 0.4136 0.066 Uiso 1 1 calc R .
C22 C 0.6109(2) 0.21310(12) 0.60489(9) 0.0552(6) Uani 1 1 d . .
H22A H 0.5458 0.2029 0.6249 0.083 Uiso 1 1 calc R .
H22B H 0.6562 0.2460 0.6260 0.083 Uiso 1 1 calc R .
H22C H 0.6483 0.1667 0.5980 0.083 Uiso 1 1 calc R .
C23 C 0.58271(16) 0.25098(10) 0.55028(8) 0.0351(5) Uani 1 1 d . .
H23 H 0.6493 0.2553 0.5288 0.042 Uiso 1 1 calc R .
C24 C 0.53975(19) 0.33038(11) 0.56038(10) 0.0493(6) Uani 1 1 d . .
H24A H 0.5219 0.3535 0.5260 0.074 Uiso 1 1 calc R .
H24B H 0.5940 0.3598 0.5786 0.074 Uiso 1 1 calc R .
H24C H 0.4764 0.3278 0.5829 0.074 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
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'
P P 0.1023 0.0942 '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_3
N1A P1A N2A 91.74(9) .
N1A P1A P1A 118.52(6) 2_655
N2A P1A P1A 96.17(6) 2_655
C7 N1A C25A 117.99(14) .
C7 N1A P1A 123.03(12) .
C25A N1A P1A 112.33(12) .
C1 N2A C26A 121.77(15) .
C1 N2A P1A 124.14(13) .
C26A N2A P1A 113.91(13) .
N1A C25A C26A 106.63(15) .
N1A C25A H25A 110.4 .
C26A C25A H25A 110.4 .
N1A C25A H25B 110.4 .
C26A C25A H25B 110.4 .
H25A C25A H25B 108.6 .
N2A C26A C25A 105.00(14) .
N2A C26A H26A 110.7 .
C25A C26A H26A 110.7 .
N2A C26A H26B 110.7 .
C25A C26A H26B 110.7 .
H26A C26A H26B 108.8 .
N2B P1B N1B 83.0(15) .
N2B P1B P1B 137.5(10) 2_655
N1B P1B P1B 108.5(10) 2_655
C25B N1B C7 116(2) .
C25B N1B P1B 101(2) .
C7 N1B P1B 129.2(17) .
C26B N2B C1 109(2) .
C26B N2B P1B 119(2) .
C1 N2B P1B 132.1(17) .
N1B C25B C26B 112(2) .
N1B C25B H25C 109.2 .
C26B C25B H25C 109.2 .
N1B C25B H25D 109.2 .
C26B C25B H25D 109.2 .
H25C C25B H25D 107.9 .
N2B C26B C25B 94(2) .
N2B C26B H26C 112.9 .
C25B C26B H26C 112.9 .
N2B C26B H26D 112.9 .
C25B C26B H26D 112.9 .
H26C C26B H26D 110.3 .
C2 C1 C6 120.17(15) .
C2 C1 N2A 119.50(16) .
C6 C1 N2A 120.31(17) .
C2 C1 N2B 135.0(11) .
C6 C1 N2B 104.3(11) .
C3 C2 C1 118.27(16) .
C3 C2 C16 118.31(16) .
C1 C2 C16 123.42(16) .
C4 C3 C2 121.93(17) .
C4 C3 H3 119.0 .
C2 C3 H3 119.0 .
C3 C4 C5 119.44(17) .
C3 C4 H4 120.3 .
C5 C4 H4 120.3 .
C4 C5 C6 121.67(18) .
C4 C5 H5 119.2 .
C6 C5 H5 119.2 .
C5 C6 C1 118.46(17) .
C5 C6 C13 118.49(17) .
C1 C6 C13 123.05(16) .
C12 C7 C8 120.53(16) .
C12 C7 N1A 117.34(16) .
C8 C7 N1A 122.11(16) .
C12 C7 N1B 136.5(12) .
C8 C7 N1B 102.2(11) .
C9 C8 C7 118.21(16) .
C9 C8 C19 118.49(16) .
C7 C8 C19 123.28(16) .
C10 C9 C8 121.78(18) .
C10 C9 H9 119.1 .
C8 C9 H9 119.1 .
C11 C10 C9 119.27(18) .
C11 C10 H10 120.4 .
C9 C10 H10 120.4 .
C10 C11 C12 121.63(18) .
C10 C11 H11 119.2 .
C12 C11 H11 119.2 .
C11 C12 C7 118.57(17) .
C11 C12 C23 118.50(17) .
C7 C12 C23 122.88(16) .
C6 C13 C15 112.57(16) .
C6 C13 C14 110.88(15) .
C15 C13 C14 109.69(15) .
C6 C13 H13 107.8 .
C15 C13 H13 107.8 .
C14 C13 H13 107.8 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C2 C16 C17 111.98(14) .
C2 C16 C18 111.58(15) .
C17 C16 C18 110.43(17) .
C2 C16 H16 107.5 .
C17 C16 H16 107.5 .
C18 C16 H16 107.5 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C8 C19 C21 111.11(15) .
C8 C19 C20 112.17(15) .
C21 C19 C20 110.71(16) .
C8 C19 H19 107.5 .
C21 C19 H19 107.5 .
C20 C19 H19 107.5 .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C23 C22 H22A 109.5 .
C23 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C23 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C12 C23 C24 112.64(17) .
C12 C23 C22 110.24(16) .
C24 C23 C22 110.13(17) .
C12 C23 H23 107.9 .
C24 C23 H23 107.9 .
C22 C23 H23 107.9 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1A N1A 1.7004(17) .
P1A N2A 1.7269(18) .
P1A P1A 2.3206(9) 2_655
N1A C7 1.445(2) .
N1A C25A 1.474(2) .
N2A C1 1.431(2) .
N2A C26A 1.467(2) .
C25A C26A 1.525(2) .
C25A H25A 0.9700 .
C25A H25B 0.9700 .
C26A H26A 0.9700 .
C26A H26B 0.9700 .
P1B N2B 1.64(3) .
P1B N1B 1.71(3) .
P1B P1B 2.376(11) 2_655
N1B C25B 1.479(14) .
N1B C7 1.58(3) .
N2B C26B 1.476(15) .
N2B C1 1.63(3) .
C25B C26B 1.524(15) .
C25B H25C 0.9700 .
C25B H25D 0.9700 .
C26B H26C 0.9700 .
C26B H26D 0.9700 .
C1 C2 1.409(2) .
C1 C6 1.410(2) .
C2 C3 1.394(2) .
C2 C16 1.518(2) .
C3 C4 1.370(3) .
C3 H3 0.9300 .
C4 C5 1.374(3) .
C4 H4 0.9300 .
C5 C6 1.392(3) .
C5 H5 0.9300 .
C6 C13 1.519(3) .
C7 C12 1.404(2) .
C7 C8 1.409(2) .
C8 C9 1.395(2) .
C8 C19 1.512(2) .
C9 C10 1.380(3) .
C9 H9 0.9300 .
C10 C11 1.375(3) .
C10 H10 0.9300 .
C11 C12 1.395(3) .
C11 H11 0.9300 .
C12 C23 1.515(3) .
C13 C15 1.520(3) .
C13 C14 1.545(2) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.520(2) .
C16 C18 1.528(3) .
C16 H16 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C21 1.531(2) .
C19 C20 1.532(3) .
C19 H19 0.9800 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.532(3) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.526(3) .
C23 H23 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
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
N2A P1A N1A C7 -135.95(16) .
P1A P1A N1A C7 126.07(14) 2_655
N2A P1A N1A C25A 14.77(15) .
P1A P1A N1A C25A -83.21(14) 2_655
N1A P1A N2A C1 -178.54(17) .
P1A P1A N2A C1 -59.61(16) 2_655
N1A P1A N2A C26A 6.24(16) .
P1A P1A N2A C26A 125.18(14) 2_655
C7 N1A C25A C26A 121.79(17) .
P1A N1A C25A C26A -30.54(18) .
C1 N2A C26A C25A 160.81(17) .
P1A N2A C26A C25A -23.8(2) .
N1A C25A C26A N2A 32.8(2) .
N2B P1B N1B C25B 48(2) .
P1B P1B N1B C25B -174.0(16) 2_655
N2B P1B N1B C7 -174(3) .
P1B P1B N1B C7 -36(3) 2_655
N1B P1B N2B C26B -48(3) .
P1B P1B N2B C26B -158(2) 2_655
N1B P1B N2B C1 123(3) .
P1B P1B N2B C1 13(4) 2_655
C7 N1B C25B C26B 169(3) .
P1B N1B C25B C26B -46(3) .
C1 N2B C26B C25B -148(2) .
P1B N2B C26B C25B 25(3) .
N1B C25B C26B N2B 15(4) .
C26A N2A C1 C2 111.7(2) .
P1A N2A C1 C2 -63.1(2) .
C26A N2A C1 C6 -69.8(2) .
P1A N2A C1 C6 115.38(18) .
C26A N2A C1 N2B -41(3) .
P1A N2A C1 N2B 144(3) .
C26B N2B C1 C2 71(3) .
P1B N2B C1 C2 -101(2) .
C26B N2B C1 C6 -100(2) .
P1B N2B C1 C6 88(2) .
C26B N2B C1 N2A 105(4) .
P1B N2B C1 N2A -66(3) .
C6 C1 C2 C3 -2.7(2) .
N2A C1 C2 C3 175.78(15) .
N2B C1 C2 C3 -172.8(13) .
C6 C1 C2 C16 177.59(14) .
N2A C1 C2 C16 -3.9(2) .
N2B C1 C2 C16 7.5(14) .
C1 C2 C3 C4 1.8(2) .
C16 C2 C3 C4 -178.46(15) .
C2 C3 C4 C5 0.2(3) .
C3 C4 C5 C6 -1.5(3) .
C4 C5 C6 C1 0.6(3) .
C4 C5 C6 C13 -179.12(16) .
C2 C1 C6 C5 1.6(2) .
N2A C1 C6 C5 -176.93(15) .
N2B C1 C6 C5 174.3(10) .
C2 C1 C6 C13 -178.77(15) .
N2A C1 C6 C13 2.7(2) .
N2B C1 C6 C13 -6.0(10) .
C25A N1A C7 C12 94.5(2) .
P1A N1A C7 C12 -116.28(17) .
C25A N1A C7 C8 -83.9(2) .
P1A N1A C7 C8 65.3(2) .
C25A N1A C7 N1B -65(3) .
P1A N1A C7 N1B 84(3) .
C25B N1B C7 C12 107(2) .
P1B N1B C7 C12 -26(3) .
C25B N1B C7 C8 -63(3) .
P1B N1B C7 C8 164(2) .
C25B N1B C7 N1A 133(5) .
P1B N1B C7 N1A -0.1(9) .
C12 C7 C8 C9 -0.8(2) .
N1A C7 C8 C9 177.60(15) .
N1B C7 C8 C9 171.0(10) .
C12 C7 C8 C19 -179.11(15) .
N1A C7 C8 C19 -0.7(3) .
N1B C7 C8 C19 -7.4(10) .
C7 C8 C9 C10 -0.2(3) .
C19 C8 C9 C10 178.22(16) .
C8 C9 C10 C11 0.8(3) .
C9 C10 C11 C12 -0.4(3) .
C10 C11 C12 C7 -0.5(3) .
C10 C11 C12 C23 -178.06(17) .
C8 C7 C12 C11 1.1(2) .
N1A C7 C12 C11 -177.31(15) .
N1B C7 C12 C11 -167.1(14) .
C8 C7 C12 C23 178.53(16) .
N1A C7 C12 C23 0.1(2) .
N1B C7 C12 C23 10.3(14) .
C5 C6 C13 C15 47.2(2) .
C1 C6 C13 C15 -132.48(17) .
C5 C6 C13 C14 -76.1(2) .
C1 C6 C13 C14 104.22(18) .
C3 C2 C16 C17 -70.2(2) .
C1 C2 C16 C17 109.46(19) .
C3 C2 C16 C18 54.1(2) .
C1 C2 C16 C18 -126.18(18) .
C9 C8 C19 C21 -65.6(2) .
C7 C8 C19 C21 112.70(19) .
C9 C8 C19 C20 58.9(2) .
C7 C8 C19 C20 -122.78(18) .
C11 C12 C23 C24 -52.2(2) .
C7 C12 C23 C24 130.39(18) .
C11 C12 C23 C22 71.2(2) .
C7 C12 C23 C22 -106.2(2) .
