#------------------------------------------------------------------------------
#$Date: 2017-12-03 20:15:53 +0200 (Sun, 03 Dec 2017) $
#$Revision: 203907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/20/7042093.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_7042093
loop_
_publ_author_name
'Kobylarczyk, Jedrzej'
'Pinkowicz, Dawid'
'Srebro-Hooper, Monika'
'Hooper, James'
'Podgajny, Robert'
_publ_section_title
;
 Anion-π recognition between [M(CN)6](3-) complexes and HAT(CN)6:
 structural matching and electronic charge density modification.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3482
_journal_page_last               3491
_journal_paper_doi               10.1039/c7dt00293a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C6 Fe1 N6, 3(C24 H20 P), C18 N12'
_chemical_formula_sum            'C96 H60 Fe N18 P3'
_chemical_formula_weight         1614.38
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-11-09 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   27.6091(8)
_cell_length_b                   27.6091(8)
_cell_length_c                   18.7133(7)
_cell_measurement_reflns_used    6854
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      3.13
_cell_volume                     12353.4(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.1
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         3.134
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0547 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.9125.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       needle
_exptl_crystal_F_000             4998
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 711 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(16)
_refine_ls_extinction_coef       0.00027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0353P)²+7.2849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3132
_reflns_number_total             3369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00293a2.cif
_cod_data_source_block           jk001_dp_xprep-auto
_cod_depositor_comments
'Adding full bibliography for 7042093--7042096.cif.'
_cod_original_cell_volume        12353.4(9)
_cod_database_code               7042093
#BEGIN Tags that were not found in dictionaries:
_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_max   0.976
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.99(3) 0.01(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C28(H28), C20(H20), C19(H19), C18(H18), C24(H24),
 C23(H23), C22(H22), C31(H31), C32(H32), C10(H10), C11(H11), C12(H12), C13(H13),
  C14(H14), C17(H17), C16(H16), C26(H26), C25(H25)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-x+y, y, z+1/2'
5 'x, x-y, z+1/2'
6 '-y, -x, z+1/2'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-x+y+2/3, y+1/3, z+5/6'
11 'x+2/3, x-y+1/3, z+5/6'
12 '-y+2/3, -x+1/3, z+5/6'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-x+y+1/3, y+2/3, z+7/6'
17 'x+1/3, x-y+2/3, z+7/6'
18 '-y+1/3, -x+2/3, z+7/6'
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
Fe1 Fe 0.3333 0.6667 0.74202(5) 0.01495(17) Uani 1 3 d S T P
P1 P 0.24745(3) 0.28724(3) 0.32200(4) 0.01774(18) Uani 1 1 d . . .
N2 N 0.31990(12) 0.56434(12) 0.65481(15) 0.0250(6) Uani 1 1 d . . .
N1 N 0.42397(11) 0.66611(11) 0.83915(16) 0.0246(6) Uani 1 1 d . . .
N3 N 0.58598(11) 0.80447(12) 0.51476(16) 0.0291(7) Uani 1 1 d . . .
N6 N 0.38477(13) 0.47690(13) 0.4836(2) 0.0476(10) Uani 1 1 d . . .
C1 C 0.39004(12) 0.66534(12) 0.80299(17) 0.0174(7) Uani 1 1 d . . .
C2 C 0.32648(12) 0.60377(13) 0.68486(17) 0.0186(6) Uani 1 1 d . . .
C3 C 0.53939(13) 0.78718(12) 0.50682(17) 0.0194(7) Uani 1 1 d . . .
C4 C 0.47956(12) 0.76507(12) 0.49982(16) 0.0161(6) Uani 1 1 d . . .
C5 C 0.39279(12) 0.69008(12) 0.49796(16) 0.0139(6) Uani 1 1 d . . .
N5 N 0.37900(10) 0.59711(10) 0.49528(14) 0.0161(5) Uani 1 1 d . . .
C6 C 0.35581(11) 0.62973(12) 0.49751(16) 0.0127(6) Uani 1 1 d . . .
N4 N 0.44807(10) 0.71012(10) 0.50046(13) 0.0148(5) Uani 1 1 d . . .
C7 C 0.34362(12) 0.54284(12) 0.49583(17) 0.0167(7) Uani 1 1 d . . .
C8 C 0.36714(14) 0.50616(13) 0.4901(2) 0.0269(8) Uani 1 1 d . . .
C30 C 0.2574(2) 0.4425(2) 0.2212(3) 0.0620(16) Uani 1 1 d . . .
H30 H 0.2613 0.4750 0.1983 0.074 Uiso 1 1 calc R . .
C29 C 0.2207(2) 0.3916(2) 0.1955(2) 0.0571(14) Uani 1 1 d . . .
H29 H 0.1983 0.3884 0.1553 0.069 Uiso 1 1 calc R . .
C28 C 0.21517(18) 0.34324(17) 0.2273(2) 0.0377(9) Uani 1 1 d . . .
H28 H 0.1890 0.3074 0.2091 0.045 Uiso 1 1 calc R . .
C27 C 0.24825(14) 0.34825(13) 0.28564(19) 0.0262(8) Uani 1 1 d . . .
C15 C 0.31906(12) 0.30713(13) 0.33891(17) 0.0201(7) Uani 1 1 d . . .
C20 C 0.35948(14) 0.34205(13) 0.28954(19) 0.0271(8) Uani 1 1 d . . .
H20 H 0.3498 0.3585 0.2517 0.033 Uiso 1 1 calc R . .
C19 C 0.41401(14) 0.35249(15) 0.2963(2) 0.0313(8) Uani 1 1 d . . .
H19 H 0.4417 0.3762 0.2630 0.038 Uiso 1 1 calc R . .
C18 C 0.42788(14) 0.32875(17) 0.3509(2) 0.0374(9) Uani 1 1 d . . .
H18 H 0.4651 0.3356 0.3547 0.045 Uiso 1 1 calc R . .
C24 C 0.17768(15) 0.14434(14) 0.16097(18) 0.0284(8) Uani 1 1 d . . .
H24 H 0.1630 0.1141 0.1281 0.034 Uiso 1 1 calc R . .
C23 C 0.23346(15) 0.17108(14) 0.17830(18) 0.0291(8) Uani 1 1 d . . .
H23 H 0.2571 0.1594 0.1568 0.035 Uiso 1 1 calc R . .
C22 C 0.25576(14) 0.21493(13) 0.22667(18) 0.0229(7) Uani 1 1 d . . .
H22 H 0.2943 0.2330 0.2387 0.027 Uiso 1 1 calc R . .
C21 C 0.22093(13) 0.23216(12) 0.25737(17) 0.0187(7) Uani 1 1 d . . .
C31 C 0.28957(19) 0.44804(16) 0.2809(3) 0.0582(16) Uani 1 1 d . . .
H31 H 0.3145 0.4842 0.2995 0.070 Uiso 1 1 calc R . .
C32 C 0.28538(16) 0.40064(14) 0.3139(2) 0.0384(10) Uani 1 1 d . . .
H32 H 0.3074 0.4041 0.3546 0.046 Uiso 1 1 calc R . .
C9 C 0.20424(13) 0.26103(13) 0.40025(18) 0.0204(7) Uani 1 1 d . . .
C10 C 0.17138(13) 0.20376(13) 0.41124(17) 0.0223(7) Uani 1 1 d . . .
H10 H 0.1732 0.1784 0.3785 0.027 Uiso 1 1 calc R . .
C11 C 0.13609(14) 0.18347(14) 0.46953(18) 0.0254(8) Uani 1 1 d . . .
H11 H 0.1133 0.1443 0.4764 0.030 Uiso 1 1 calc R . .
C12 C 0.13398(16) 0.22024(15) 0.5179(2) 0.0387(9) Uani 1 1 d . . .
H12 H 0.1101 0.2064 0.5584 0.046 Uiso 1 1 calc R . .
C13 C 0.1664(2) 0.27665(16) 0.5073(2) 0.0565(14) Uani 1 1 d . . .
H13 H 0.1648 0.3018 0.5406 0.068 Uiso 1 1 calc R . .
C14 C 0.20174(17) 0.29778(15) 0.4482(2) 0.0422(10) Uani 1 1 d . . .
H14 H 0.2239 0.3370 0.4410 0.051 Uiso 1 1 calc R . .
C17 C 0.38824(15) 0.29487(17) 0.4009(2) 0.0390(10) Uani 1 1 d . . .
H17 H 0.3985 0.2794 0.4393 0.047 Uiso 1 1 calc R . .
C16 C 0.33328(14) 0.28355(15) 0.39455(19) 0.0282(8) Uani 1 1 d . . .
H16 H 0.3058 0.2599 0.4281 0.034 Uiso 1 1 calc R . .
C26 C 0.16426(14) 0.20494(14) 0.23976(18) 0.0254(7) Uani 1 1 d . . .
H26 H 0.1403 0.2163 0.2611 0.031 Uiso 1 1 calc R . .
C25 C 0.14291(14) 0.16116(14) 0.19104(19) 0.0305(8) Uani 1 1 d . . .
H25 H 0.1044 0.1428 0.1785 0.037 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'
Fe Fe 0.3463 0.8444 '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_1
_geom_angle_site_symmetry_3
C1 Fe1 C1 89.29(13) 2_665 3_565
C1 Fe1 C1 89.29(13) 2_665 .
C1 Fe1 C1 89.30(13) 3_565 .
C1 Fe1 C2 175.31(14) 3_565 2_665
C1 Fe1 C2 86.09(12) . 2_665
C1 Fe1 C2 91.45(13) . .
C1 Fe1 C2 175.31(14) . 3_565
C1 Fe1 C2 86.09(12) 2_665 3_565
C1 Fe1 C2 175.32(14) 2_665 .
C1 Fe1 C2 91.45(13) 2_665 2_665
C1 Fe1 C2 91.45(13) 3_565 3_565
C1 Fe1 C2 86.09(12) 3_565 .
C2 Fe1 C2 93.22(13) 3_565 .
C2 Fe1 C2 93.22(13) 3_565 2_665
C2 Fe1 C2 93.22(13) 2_665 .
C15 P1 C27 106.44(15) . .
C15 P1 C9 112.79(15) . .
C21 P1 C27 110.31(15) . .
C21 P1 C15 107.41(14) . .
C21 P1 C9 107.55(14) . .
C9 P1 C27 112.25(14) . .
N1 C1 Fe1 178.1(3) . .
N2 C2 Fe1 175.2(3) . .
N3 C3 C4 177.7(3) . .
N4 C4 C3 116.1(3) . .
N4 C4 C7 122.7(3) . 2_665
C7 C4 C3 121.2(3) 2_665 .
C6 C5 C6 120.1(3) 2_665 .
N4 C5 C6 118.4(3) . .
N4 C5 C6 121.4(3) . 2_665
C7 N5 C6 115.6(3) . .
C5 C6 C5 119.9(3) 3_565 .
N5 C6 C5 118.1(3) . .
N5 C6 C5 122.0(3) . 3_565
C4 N4 C5 115.8(3) . .
C4 C7 C8 120.5(3) 3_565 .
N5 C7 C4 122.4(3) . 3_565
N5 C7 C8 117.1(3) . .
N6 C8 C7 177.9(4) . .
C29 C30 H30 119.7 . .
C29 C30 C31 120.5(4) . .
C31 C30 H30 119.7 . .
C30 C29 H29 119.6 . .
C30 C29 C28 120.8(5) . .
C28 C29 H29 119.6 . .
C29 C28 H28 120.4 . .
C27 C28 C29 119.2(4) . .
C27 C28 H28 120.4 . .
C28 C27 P1 120.2(3) . .
C28 C27 C32 120.6(3) . .
C32 C27 P1 119.0(3) . .
C20 C15 P1 118.1(2) . .
C16 C15 P1 121.1(2) . .
C16 C15 C20 120.4(3) . .
C15 C20 H20 120.3 . .
C19 C20 C15 119.4(3) . .
C19 C20 H20 120.3 . .
C20 C19 H19 119.9 . .
C18 C19 C20 120.2(3) . .
C18 C19 H19 119.9 . .
C19 C18 H18 119.6 . .
C19 C18 C17 120.7(3) . .
C17 C18 H18 119.6 . .
C23 C24 H24 119.8 . .
C23 C24 C25 120.4(3) . .
C25 C24 H24 119.8 . .
C24 C23 H23 119.6 . .
C24 C23 C22 120.9(3) . .
C22 C23 H23 119.6 . .
C23 C22 H22 120.4 . .
C23 C22 C21 119.2(3) . .
C21 C22 H22 120.4 . .
C22 C21 P1 120.7(2) . .
C22 C21 C26 119.9(3) . .
C26 C21 P1 119.3(2) . .
C30 C31 H31 119.9 . .
C30 C31 C32 120.2(5) . .
C32 C31 H31 119.9 . .
C27 C32 C31 118.6(4) . .
C27 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
C10 C9 P1 120.2(2) . .
C14 C9 P1 120.0(2) . .
C14 C9 C10 119.7(3) . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.4(3) . .
C11 C10 H10 119.8 . .
C10 C11 H11 120.0 . .
C10 C11 C12 119.9(3) . .
C12 C11 H11 120.0 . .
C11 C12 H12 120.1 . .
C13 C12 C11 119.8(3) . .
C13 C12 H12 120.1 . .
C12 C13 H13 119.5 . .
C12 C13 C14 120.9(4) . .
C14 C13 H13 119.5 . .
C9 C14 C13 119.3(3) . .
C9 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C18 C17 H17 120.1 . .
C18 C17 C16 119.9(4) . .
C16 C17 H17 120.1 . .
C15 C16 C17 119.4(3) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C21 C26 H26 120.1 . .
C25 C26 C21 119.9(3) . .
C25 C26 H26 120.1 . .
C24 C25 C26 119.8(3) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.952(3) 2_665
Fe1 C1 1.952(3) 3_565
Fe1 C1 1.952(3) .
Fe1 C2 1.966(3) 3_565
Fe1 C2 1.966(3) 2_665
Fe1 C2 1.966(3) .
P1 C27 1.806(3) .
P1 C15 1.796(3) .
P1 C21 1.788(3) .
P1 C9 1.797(3) .
N2 C2 1.156(4) .
N1 C1 1.147(4) .
N3 C3 1.136(4) .
N6 C8 1.139(4) .
C3 C4 1.453(4) .
C4 N4 1.319(4) .
C4 C7 1.403(4) 2_665
C5 C6 1.455(4) .
C5 C6 1.412(4) 2_665
C5 N4 1.339(4) .
N5 C6 1.341(4) .
N5 C7 1.317(4) .
C6 C5 1.412(4) 3_565
C7 C4 1.403(4) 3_565
C7 C8 1.455(4) .
C30 H30 0.9500 .
C30 C29 1.345(7) .
C30 C31 1.388(8) .
C29 H29 0.9500 .
C29 C28 1.398(5) .
C28 H28 0.9500 .
C28 C27 1.385(5) .
C27 C32 1.393(5) .
C15 C20 1.397(4) .
C15 C16 1.385(5) .
C20 H20 0.9500 .
C20 C19 1.390(5) .
C19 H19 0.9500 .
C19 C18 1.368(5) .
C18 H18 0.9500 .
C18 C17 1.386(5) .
C24 H24 0.9500 .
C24 C23 1.373(5) .
C24 C25 1.378(5) .
C23 H23 0.9500 .
C23 C22 1.385(4) .
C22 H22 0.9500 .
C22 C21 1.392(4) .
C21 C26 1.395(5) .
C31 H31 0.9500 .
C31 C32 1.398(6) .
C32 H32 0.9500 .
C9 C10 1.390(4) .
C9 C14 1.382(5) .
C10 H10 0.9500 .
C10 C11 1.381(5) .
C11 H11 0.9500 .
C11 C12 1.383(5) .
C12 H12 0.9500 .
C12 C13 1.368(5) .
C13 H13 0.9500 .
C13 C14 1.395(5) .
C14 H14 0.9500 .
C17 H17 0.9500 .
C17 C16 1.393(5) .
C16 H16 0.9500 .
C26 H26 0.9500 .
C26 C25 1.388(5) .
C25 H25 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 N4 0.95 2.70 3.493(4) 141.6 11_454
C14 H14 N3 0.95 2.60 3.253(4) 126.1 3_565
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_4
P1 C27 C32 C31 173.9(3) . .
P1 C15 C20 C19 -172.0(3) . .
P1 C15 C16 C17 172.3(3) . .
P1 C21 C26 C25 -178.3(3) . .
P1 C9 C10 C11 -176.9(2) . .
P1 C9 C14 C13 177.6(4) . .
C3 C4 N4 C5 176.5(3) . .
C6 C5 C6 C5 -1.2(5) 2_665 3_565
C6 C5 C6 N5 177.6(2) 2_665 .
C6 C5 N4 C4 -2.4(4) 2_665 .
C6 C5 N4 C4 179.2(2) . .
C6 N5 C7 C4 -1.1(4) . 3_565
C6 N5 C7 C8 177.2(3) . .
N4 C5 C6 C5 177.32(18) . 3_565
N4 C5 C6 N5 -3.9(4) . .
C7 C4 N4 C5 -0.8(4) 2_665 .
C7 N5 C6 C5 -2.1(4) . 3_565
C7 N5 C6 C5 179.2(3) . .
C30 C29 C28 C27 -0.4(6) . .
C30 C31 C32 C27 -0.3(5) . .
C29 C30 C31 C32 1.9(6) . .
C29 C28 C27 P1 -173.5(3) . .
C29 C28 C27 C32 2.0(5) . .
C28 C27 C32 C31 -1.7(5) . .
C27 P1 C15 C20 -38.8(3) . .
C27 P1 C15 C16 148.6(3) . .
C27 P1 C21 C22 111.6(3) . .
C27 P1 C21 C26 -70.8(3) . .
C27 P1 C9 C10 141.1(3) . .
C27 P1 C9 C14 -36.1(4) . .
C15 P1 C27 C28 136.1(3) . .
C15 P1 C27 C32 -39.4(3) . .
C15 P1 C21 C22 -4.0(3) . .
C15 P1 C21 C26 173.6(3) . .
C15 P1 C9 C10 -98.6(3) . .
C15 P1 C9 C14 84.2(3) . .
C15 C20 C19 C18 0.0(5) . .
C20 C15 C16 C17 -0.1(5) . .
C20 C19 C18 C17 -1.1(6) . .
C19 C18 C17 C16 1.7(6) . .
C18 C17 C16 C15 -1.1(6) . .
C24 C23 C22 C21 -0.6(5) . .
C23 C24 C25 C26 -0.8(5) . .
C23 C22 C21 P1 178.2(3) . .
C23 C22 C21 C26 0.6(5) . .
C22 C21 C26 C25 -0.7(5) . .
C21 P1 C27 C28 19.9(3) . .
C21 P1 C27 C32 -155.7(3) . .
C21 P1 C15 C20 79.4(3) . .
C21 P1 C15 C16 -93.2(3) . .
C21 P1 C9 C10 19.6(3) . .
C21 P1 C9 C14 -157.6(3) . .
C21 C26 C25 C24 0.8(5) . .
C31 C30 C29 C28 -1.5(6) . .
C9 P1 C27 C28 -100.0(3) . .
C9 P1 C27 C32 84.4(3) . .
C9 P1 C15 C20 -162.3(2) . .
C9 P1 C15 C16 25.1(3) . .
C9 P1 C21 C22 -125.6(3) . .
C9 P1 C21 C26 51.9(3) . .
C9 C10 C11 C12 -1.0(5) . .
C10 C9 C14 C13 0.4(6) . .
C10 C11 C12 C13 0.8(6) . .
C11 C12 C13 C14 -0.1(8) . .
C12 C13 C14 C9 -0.5(8) . .
C14 C9 C10 C11 0.3(5) . .
C16 C15 C20 C19 0.7(5) . .
C25 C24 C23 C22 0.7(5) . .
#BEGIN Loops that were not found in dictionaries:
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99(3)
2 0.01(3)
#END Loops that were not found in dictionaries
