#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:12:16 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127082.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_7127082
loop_
_publ_author_name
'Wu, Wei'
'Wang, Yan'
'Guo, Jing'
'Cai, Liu'
'Chen, Yuan'
'Huang, Yanmin'
'Peng, Yungui'
_publ_section_title
;
 Asymmetric acyl-Mannich reaction of isoquinolines with
 α-(diazomethyl)phosphonate and diazoacetate catalyzed by chiral
 Brønsted acids.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11235
_journal_page_last               11238
_journal_paper_doi               10.1039/d0cc03201h
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C15 H17 F N3 O5 P'
_chemical_formula_sum            'C15 H18 F0.5 N3 O6 P'
_chemical_formula_weight         369.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-10-18
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_audit_update_record
;
2017-12-18 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.986(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2111(2)
_cell_length_b                   6.05545(12)
_cell_length_c                   13.6909(3)
_cell_measurement_reflns_used    4703
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.9090
_cell_measurement_theta_min      4.2630
_cell_volume                     855.65(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -18.00   1.00    1.00    --  -37.03 -38.00-180.00   88
  2  ω   -105.00 -10.00   1.00    1.00    --  -37.03 -77.00 -30.00   95
  3  ω    -56.00  32.00   1.00    1.00    --  -37.03  38.00 120.00   88
  4  ω    -32.00  56.00   1.00    1.00    --   37.03 -38.00 120.00   88
  5  ω     44.00 110.00   1.00    1.00    --   37.03-162.00 169.00   66
  6  ω     41.00 116.00   1.00    2.00    --  110.47-112.00 -60.00   75
  7  ω     41.00 109.00   1.00    2.00    --  110.47 -95.00-150.00   68
  8  ω     93.00 178.00   1.00    2.00    --  110.47  45.00 -90.00   85
  9  ω     44.00 129.00   1.00    2.00    --  110.47 -61.00 150.00   85
 10  ω     41.00 132.00   1.00    2.00    --  110.47 -30.00  60.00   91
 11  ω     41.00 132.00   1.00    2.00    --  110.47 -30.00 150.00   91
 12  ω     44.00 129.00   1.00    2.00    --  110.47 -61.00-120.00   85
 13  ω   -105.00 -10.00   1.00    1.00    --  -37.03 -77.00-180.00   95
 14  ω   -104.00 -20.00   1.00    1.00    --  -37.03 -57.00  30.00   84
 15  ω   -106.00 -18.00   1.00    1.00    --  -37.03 -38.00  60.00   88
 16  ω    -30.00  54.00   1.00    1.00    --   37.03 -57.00 -30.00   84
 17  ω      1.00  76.00   1.00    1.00    --   37.03 -99.00 -60.00   75
 18  ω     89.00 178.00   1.00    2.00    --  110.47  30.00 120.00   89
 19  ω     84.00 178.00   1.00    2.00    --  110.47  77.00-180.00   94
 20  ω     93.00 178.00   1.00    2.00    --  110.47  45.00-120.00   85
 21  ω     72.00 178.00   1.00    2.00    --  110.47  15.00  30.00  106
 22  ω     41.00 109.00   1.00    2.00    --  110.47 -95.00  90.00   68
 23  ω   -105.00 -10.00   1.00    1.00    --  -37.03 -77.00 120.00   95
 24  ω   -104.00 -20.00   1.00    1.00    --  -37.03 -57.00 -30.00   84
 25  ω   -105.00 -10.00   1.00    1.00    --  -37.03 -77.00 -90.00   95
 26  ω    -30.00  54.00   1.00    1.00    --   37.03 -57.00-150.00   84
 27  ω     24.00  91.00   1.00    1.00    --   37.03-126.00-150.00   67
 28  ω     93.00 132.00   1.00    2.00    --  110.47  45.00 150.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0644516000
_diffrn_orient_matrix_UB_12      -0.0354808000
_diffrn_orient_matrix_UB_13      -0.1208768000
_diffrn_orient_matrix_UB_21      0.1343336000
_diffrn_orient_matrix_UB_22      -0.0016708000
_diffrn_orient_matrix_UB_23      -0.0060065000
_diffrn_orient_matrix_UB_31      0.0082579000
_diffrn_orient_matrix_UB_32      -0.2520117000
_diffrn_orient_matrix_UB_33      0.0170868000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8887
_diffrn_reflns_point_group_measured_fraction_full 0.826
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.050
_diffrn_reflns_theta_min         3.507
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       needle
_exptl_crystal_F_000             393
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0405
_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)+(0.0690P)²+0.2148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.490
_reflns_Friedel_fraction_full    0.613
_reflns_Friedel_fraction_max     0.586
_reflns_number_gt                2639
_reflns_number_total             2756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03201h2.cif
_cod_data_source_block           pyg1017_ww
_cod_depositor_comments
'Adding full bibliography for 7127082--7127083.cif.'
_cod_original_cell_volume        855.66(3)
_cod_original_formula_sum        'C15 H18 F0.50 N3 O6 P'
_cod_database_code               7127082
_chemical_oxdiff_formula         'C1 N1 P1 O1'
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C(HA,HB)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4AA(H4AA), C3AA(H3AA), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2017-10-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.614
_oxdiff_exptl_absorpt_empirical_full_min 0.460
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.06600(7) 0.29735(14) 0.80119(6) 0.0217(2) Uani 1 1 d . . . . .
O1 O 1.1729(2) 0.1539(5) 0.80461(19) 0.0287(6) Uani 1 1 d . . . . .
O3 O 0.6617(2) 0.3173(5) 0.83491(17) 0.0321(6) Uani 1 1 d . . . . .
O4 O 1.0094(2) 0.2615(5) 0.88775(17) 0.0310(6) Uani 1 1 d . . . . .
O0AA O 1.0990(2) 0.5501(4) 0.82066(18) 0.0280(5) Uani 1 1 d . . . . .
O6 N 0.7282(2) 0.3165(6) 0.70114(19) 0.0237(6) Uani 1 1 d . . . . .
O7 O 0.7803(2) 0.6059(5) 0.8178(2) 0.0336(6) Uani 1 1 d . . . . .
C1AA C 0.7290(3) 0.4299(7) 0.7893(2) 0.0252(7) Uani 1 1 d . . . . .
N N 0.9492(2) 0.1434(6) 0.6075(2) 0.0251(6) Uani 1 1 d . . . . .
C0AA C 0.9345(3) 0.2807(7) 0.6763(2) 0.0221(6) Uani 1 1 d . . . . .
C1 C 0.7373(3) 0.5431(7) 0.4556(3) 0.0278(8) Uani 1 1 d . . . . .
H1 H 0.7883 0.6680 0.4812 0.033 Uiso 1 1 calc R . . . .
N2 N 0.9613(3) 0.0283(6) 0.5471(2) 0.0359(8) Uani 1 1 d . . . . .
C2AA C 0.7272(3) 0.3867(6) 0.5259(2) 0.0218(7) Uani 1 1 d . . . . .
C4AA C 0.6680(3) 0.1121(6) 0.6674(3) 0.0258(7) Uani 1 1 d . . . . .
H4AA H 0.6503 0.0211 0.7148 0.031 Uiso 1 1 calc R . . . .
C3 C 0.5980(3) 0.3243(8) 0.3135(2) 0.0328(9) Uani 1 1 d . . . . .
C4 C 0.8056(3) 0.4054(6) 0.6442(2) 0.0220(7) Uani 1 1 d . . . . .
H4 H 0.8238 0.5617 0.6626 0.026 Uiso 1 1 calc R . . . .
C3AA C 0.6711(3) 0.5134(8) 0.3466(3) 0.0318(8) Uani 1 1 d . . . . .
H3AA H 0.6761 0.6171 0.2982 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6359(3) 0.0478(7) 0.5671(3) 0.0274(8) Uani 1 1 d . . . . .
H6 H 0.6034 -0.0936 0.5466 0.033 Uiso 1 1 calc R . . . .
C7 C 0.5859(3) 0.1652(7) 0.3805(3) 0.0292(8) Uani 1 1 d . . . . .
H7 H 0.5357 0.0399 0.3540 0.035 Uiso 1 1 calc R . . . .
C8 C 0.6513(3) 0.1970(6) 0.4896(3) 0.0243(7) Uani 1 1 d . . . . .
C C 0.6643(4) 0.4079(9) 0.9347(3) 0.0393(10) Uani 1 1 d . . . . .
HA H 0.6329 0.5588 0.9248 0.047 Uiso 1 1 calc R . . . .
HB H 0.7519 0.4062 0.9884 0.047 Uiso 1 1 calc R . . . .
C5 C 1.1681(4) 0.6425(8) 0.7600(3) 0.0392(9) Uani 1 1 d . . . . .
H5A H 1.1153 0.6307 0.6856 0.059 Uiso 1 1 calc GR . . . .
H5B H 1.2474 0.5628 0.7757 0.059 Uiso 1 1 calc GR . . . .
H5C H 1.1872 0.7951 0.7786 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.9695(4) 0.0408(8) 0.9045(3) 0.0412(10) Uani 1 1 d . . . . .
H11A H 0.8884 0.0051 0.8481 0.062 Uiso 1 1 calc GR . . . .
H11B H 0.9598 0.0359 0.9710 0.062 Uiso 1 1 calc GR . . . .
H11C H 1.0341 -0.0642 0.9053 0.062 Uiso 1 1 calc GR . . . .
C12 C 0.5783(5) 0.2641(11) 0.9671(3) 0.0570(14) Uani 1 1 d . . . . .
H12A H 0.4919 0.2683 0.9134 0.086 Uiso 1 1 calc GR . . . .
H12B H 0.5773 0.3163 1.0330 0.086 Uiso 1 1 calc GR . . . .
H12C H 0.6100 0.1152 0.9757 0.086 Uiso 1 1 calc GR . . . .
F1AA F 0.5333(2) 0.2945(6) 0.20686(14) 0.0471(6) Uani 1 1 d . . . . .
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'
F F 0.0727 0.0534 '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
O1 P1 O4 117.55(14) . . ?
O1 P1 O0AA 115.84(14) . . ?
O1 P1 C0AA 111.02(15) . . ?
O4 P1 O0AA 98.34(14) . . ?
O4 P1 C0AA 107.04(13) . . ?
O0AA P1 C0AA 105.73(17) . . ?
C1AA O3 C 115.8(3) . . ?
C11 O4 P1 119.2(2) . . ?
C5 O0AA P1 114.9(2) . . ?
C1AA O6 C4AA 124.3(3) . . ?
C1AA O6 C4 118.3(3) . . ?
C4AA O6 C4 117.1(3) . . ?
O3 C1AA O6 110.0(3) . . ?
O7 C1AA O3 125.9(3) . . ?
O7 C1AA O6 124.2(3) . . ?
N2 N C0AA 178.8(4) . . ?
N C0AA P1 116.0(2) . . ?
N C0AA C4 118.3(3) . . ?
C4 C0AA P1 125.7(2) . . ?
C2AA C1 H1 120.0 . . ?
C2AA C1 C3AA 120.1(4) . . ?
C3AA C1 H1 120.0 . . ?
C1 C2AA C4 121.4(3) . . ?
C1 C2AA C8 121.2(3) . . ?
C8 C2AA C4 117.3(3) . . ?
O6 C4AA H4AA 120.0 . . ?
C6 C4AA O6 120.0(3) . . ?
C6 C4AA H4AA 120.0 . . ?
C7 C3 C3AA 124.4(3) . . ?
F1AA C3 C3AA 117.5(4) . . ?
F1AA C3 C7 118.2(4) . . ?
O6 C4 C0AA 110.6(3) . . ?
O6 C4 C2AA 108.8(2) . . ?
O6 C4 H4 108.8 . . ?
C0AA C4 H4 108.8 . . ?
C2AA C4 C0AA 110.9(3) . . ?
C2AA C4 H4 108.8 . . ?
C1 C3AA H3AA 121.3 . . ?
C3 C3AA C1 117.3(3) . . ?
C3 C3AA H3AA 121.3 . . ?
C4AA C6 H6 119.7 . . ?
C4AA C6 C8 120.6(3) . . ?
C8 C6 H6 119.7 . . ?
C3 C7 H7 121.0 . . ?
C3 C7 C8 118.1(4) . . ?
C8 C7 H7 121.0 . . ?
C2AA C8 C6 118.7(3) . . ?
C7 C8 C2AA 119.0(3) . . ?
C7 C8 C6 122.2(3) . . ?
O3 C HA 110.5 . . ?
O3 C HB 110.5 . . ?
O3 C C12 106.3(4) . . ?
HA C HB 108.7 . . ?
C12 C HA 110.5 . . ?
C12 C HB 110.5 . . ?
O0AA C5 H5A 109.5 . . ?
O0AA C5 H5B 109.5 . . ?
O0AA C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C C12 H12A 109.5 . . ?
C C12 H12B 109.5 . . ?
C C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 O1 1.466(2) . ?
P1 O4 1.563(2) . ?
P1 O0AA 1.573(3) . ?
P1 C0AA 1.772(3) . ?
O3 C1AA 1.339(4) . ?
O3 C 1.461(4) . ?
O4 C11 1.455(5) . ?
O0AA C5 1.450(4) . ?
O6 C1AA 1.385(4) . ?
O6 C4AA 1.399(5) . ?
O6 C4 1.476(4) . ?
O7 C1AA 1.201(5) . ?
N C0AA 1.313(4) . ?
N N2 1.129(4) . ?
C0AA C4 1.536(4) . ?
C1 H1 0.9300 . ?
C1 C2AA 1.386(5) . ?
C1 C3AA 1.395(5) . ?
C2AA C4 1.515(4) . ?
C2AA C8 1.400(5) . ?
C4AA H4AA 0.9300 . ?
C4AA C6 1.334(5) . ?
C3 C3AA 1.378(6) . ?
C3 C7 1.372(6) . ?
C3 F1AA 1.365(4) . ?
C4 H4 0.9800 . ?
C3AA H3AA 0.9300 . ?
C6 H6 0.9300 . ?
C6 C8 1.454(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(5) . ?
C HA 0.9700 . ?
C HB 0.9700 . ?
C C12 1.490(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C0AA C4 O6 -70.4(4) . . . . ?
P1 C0AA C4 C2AA 168.8(3) . . . . ?
O1 P1 O4 C11 -52.0(3) . . . . ?
O1 P1 O0AA C5 47.7(3) . . . . ?
O1 P1 C0AA N 1.5(4) . . . . ?
O1 P1 C0AA C4 179.3(3) . . . . ?
O4 P1 O0AA C5 173.9(2) . . . . ?
O4 P1 C0AA N -128.0(3) . . . . ?
O4 P1 C0AA C4 49.8(4) . . . . ?
O0AA P1 O4 C11 -177.0(3) . . . . ?
O0AA P1 C0AA N 127.9(3) . . . . ?
O0AA P1 C0AA C4 -54.3(3) . . . . ?
O6 C4AA C6 C8 -6.0(5) . . . . ?
C1AA O3 C C12 177.1(4) . . . . ?
C1AA O6 C4AA C6 158.7(3) . . . . ?
C1AA O6 C4 C0AA 100.0(3) . . . . ?
C1AA O6 C4 C2AA -138.0(3) . . . . ?
N C0AA C4 O6 107.3(4) . . . . ?
N C0AA C4 C2AA -13.5(5) . . . . ?
C0AA P1 O4 C11 73.7(3) . . . . ?
C0AA P1 O0AA C5 -75.7(3) . . . . ?
C1 C2AA C4 O6 146.3(3) . . . . ?
C1 C2AA C4 C0AA -91.9(4) . . . . ?
C1 C2AA C8 C6 -175.0(3) . . . . ?
C1 C2AA C8 C7 0.6(5) . . . . ?
C2AA C1 C3AA C3 -0.5(5) . . . . ?
C4AA O6 C1AA O3 -1.4(4) . . . . ?
C4AA O6 C1AA O7 -179.6(3) . . . . ?
C4AA O6 C4 C0AA -74.6(3) . . . . ?
C4AA O6 C4 C2AA 47.5(4) . . . . ?
C4AA C6 C8 C2AA 14.7(5) . . . . ?
C4AA C6 C8 C7 -160.7(3) . . . . ?
C3 C7 C8 C2AA -0.8(5) . . . . ?
C3 C7 C8 C6 174.6(3) . . . . ?
C4 O6 C1AA O3 -175.5(3) . . . . ?
C4 O6 C1AA O7 6.2(5) . . . . ?
C4 O6 C4AA C6 -27.1(4) . . . . ?
C4 C2AA C8 C6 9.5(4) . . . . ?
C4 C2AA C8 C7 -174.9(3) . . . . ?
C3AA C1 C2AA C4 175.4(3) . . . . ?
C3AA C1 C2AA C8 0.1(5) . . . . ?
C3AA C3 C7 C8 0.5(5) . . . . ?
C7 C3 C3AA C1 0.2(5) . . . . ?
C8 C2AA C4 O6 -38.2(4) . . . . ?
C8 C2AA C4 C0AA 83.6(3) . . . . ?
C O3 C1AA O6 174.6(3) . . . . ?
C O3 C1AA O7 -7.2(5) . . . . ?
F1AA C3 C3AA C1 -179.8(3) . . . . ?
F1AA C3 C7 C8 -179.5(3) . . . . ?
