#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:58:11 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/02/7160232.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_7160232
loop_
_publ_author_name
'Nagai, Shun'
'Ogoshi, Sensuke'
'Hoshimoto, Yoichi'
_publ_section_title
;
 Transformation of CO₂ and isocyanates mediated by
 N-borane-substituted cyclic phosphine imides (BCPIs) via
 λ⁵-oxazaphosphetanes.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              202
_journal_page_last               206
_journal_paper_doi               10.1039/d4ob01565g
_journal_volume                  23
_journal_year                    2024
_chemical_formula_moiety         'C42 H50 B N4 O P, 1.5[H2O]'
_chemical_formula_sum            'C42 H50 B N4 O P'
_chemical_formula_weight         668.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2kv6l7
_audit_creation_date             2022-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-20 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.478(3)
_cell_angle_beta                 94.349(3)
_cell_angle_gamma                100.379(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9881(3)
_cell_length_b                   13.2977(5)
_cell_length_c                   15.5488(6)
_cell_measurement_reflns_used    5911
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      72.6020
_cell_measurement_theta_min      3.4810
_cell_volume                     1969.19(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  34.00   0.50    5.00    --  -42.93  39.00  84.00   80
  2  ω     67.00 120.00   0.50    5.00    --   42.93  39.00  84.00  106
  3  ω     80.00 105.00   0.50   10.00    --   76.50  39.00  84.00   50
  4  ω     67.00  97.00   0.50   10.00    --   76.50 -39.00 -69.00   60
  5  ω     51.00  94.00   0.50   10.00    --   76.50 -99.00 -90.00   86
  6  ω     21.00  60.00   0.50    5.00    --   42.93  39.00  84.00   78
  7  ω    -34.00  46.00   0.50    5.00    --   42.93 -39.00 -69.00  160
  8  ω    110.00 149.00   0.50   10.00    --   76.50 125.00 -90.00   78
  9  ω    -60.00 -32.00   0.50   10.00    -- -106.00 125.00  30.00   56
 10  ω    -94.00 -17.00   0.50    5.00    --  -42.93 125.00 150.00  154
 11  ω    -99.00 -64.00   0.50   10.00    -- -106.00  77.00   0.00   70
 12  ω   -106.00 -80.00   0.50   10.00    -- -106.00 125.00  30.00   52
 13  ω   -112.00 -36.00   0.50   10.00    -- -106.00 125.00  60.00  152
 14  ω   -106.00 -35.00   0.50   10.00    -- -106.00  57.00  90.00  142
 15  ω   -114.00 -32.00   0.50   10.00    -- -106.00 125.00 -60.00  164
 16  ω   -114.00 -68.00   0.50   10.00    -- -106.00 125.00  90.00   92
 17  ω   -124.00 -29.00   0.50   10.00    -- -106.00  39.00  84.00  190
 18  ω   -108.00 -83.00   0.50   10.00    -- -106.00 -37.00  60.00   50
 19  ω   -123.00 -97.00   0.50   10.00    -- -106.00 -37.00   0.00   52
 20  ω   -134.00 -25.00   0.50   10.00    -- -106.00  19.00 -60.00  218
 21  ω   -107.00 -65.00   0.50   10.00    -- -106.00  77.00 -90.00   84
 22  ω   -117.00 -41.00   0.50   10.00    -- -106.00 125.00-120.00  152
 23  ω   -124.00 -33.00   0.50   10.00    -- -106.00  57.00 -90.00  182
 24  ω   -119.00 -23.00   0.50    5.00    --  -42.93 -39.00 -69.00  192
 25  ω   -115.00 -84.00   0.50    5.00    --  -42.93-125.00  90.00   62
 26  ω   -142.00 -85.00   0.50   10.00    -- -106.00 -57.00 120.00  114
 27  ω   -150.00-123.00   0.50   10.00    -- -106.00 -37.00  60.00   54
 28  ω   -174.00-149.00   0.50   10.00    -- -106.00 -57.00 120.00   50
 29  ω   -175.00 -86.00   0.50   10.00    -- -106.00 -99.00 150.00  178
 30  ω   -174.00-134.00   0.50   10.00    -- -106.00 -37.00   0.00   80
 31  ω   -163.00 -84.00   0.50   10.00    -- -106.00 -39.00 -69.00  158
 32  ω   -127.00 -34.00   0.50   10.00    -- -106.00  37.00 -90.00  186
 33  ω   -116.00 -72.00   0.50    5.00    --  -42.93-125.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1336442000
_diffrn_orient_matrix_UB_12      -0.0720355000
_diffrn_orient_matrix_UB_13      -0.0506388000
_diffrn_orient_matrix_UB_21      0.0680474000
_diffrn_orient_matrix_UB_22      -0.0961338000
_diffrn_orient_matrix_UB_23      -0.0066744000
_diffrn_orient_matrix_UB_31      -0.0495269000
_diffrn_orient_matrix_UB_32      -0.0156916000
_diffrn_orient_matrix_UB_33      0.0885308000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22010
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.476
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0543P)²+0.6522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5767
_reflns_number_total             7179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01565g2.cif
_cod_data_source_block           SN2024_compound_8b
_cod_depositor_comments
'Adding full bibliography for 7160230--7160235.cif.'
_cod_database_code               7160232
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C88 H108 B2 N6 O2 P2 '
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C33(H33), C36(H36)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C10(H10), C29(H29), C7(H7), C31(H31), C13(H13), C4(H4),
 C30(H30), C11(H11), C5(H5), C12(H12), C6(H6), C24(H24), C26(H26), C22(H22),
 C25(H25), C23(H23)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C37(H37A,H37B,
 H37C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C42(H42A,H42B,H42C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C44(H44A,H44B,H44C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 28 electrons were 
found in a volume of 177Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[H2O] per Asymmetric Unit 
which account for 30 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.002
_oxdiff_exptl_absorpt_empirical_full_min 0.668
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
P40 P 0.52959(5) 0.71341(4) 0.75397(3) 0.03179(13) Uani 1 1 d . . . . .
O49 O 0.55109(16) 0.70422(11) 0.65906(9) 0.0428(4) Uani 1 1 d . . . . .
N16 N 0.24134(15) 0.33661(11) 0.56076(9) 0.0268(3) Uani 1 1 d . . . . .
N19 N 0.32064(15) 0.48052(11) 0.65826(10) 0.0274(3) Uani 1 1 d . . . . .
N14 N 0.23292(16) 0.49037(12) 0.78618(10) 0.0294(3) Uani 1 1 d . . . . .
N39 N 0.39785(17) 0.63711(12) 0.77827(10) 0.0341(4) Uani 1 1 d . . . . .
C15 C 0.23620(18) 0.38544(14) 0.64441(12) 0.0267(4) Uani 1 1 d . . . . .
C21 C 0.2094(2) 0.53589(15) 0.87479(12) 0.0326(4) Uani 1 1 d . . . . .
C27 C 0.16403(19) 0.23494(14) 0.51072(12) 0.0289(4) Uani 1 1 d . . . . .
C8 C 0.2379(2) 0.28803(15) 0.77957(12) 0.0327(4) Uani 1 1 d . . . . .
C20 C 0.32396(19) 0.54588(14) 0.74633(11) 0.0282(4) Uani 1 1 d . . . . .
C17 C 0.33060(19) 0.40157(15) 0.52133(12) 0.0331(4) Uani 1 1 d . . . . .
H17 H 0.3525 0.3848 0.4622 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3800(2) 0.49230(15) 0.58225(12) 0.0329(4) Uani 1 1 d . . . . .
H18 H 0.4424 0.5518 0.5747 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2252(2) 0.14762(15) 0.50665(12) 0.0320(4) Uani 1 1 d . . . . .
C33 C 0.3608(2) 0.15289(15) 0.56022(13) 0.0353(4) Uani 1 1 d . . . . .
H33 H 0.3863 0.2235 0.6025 0.042 Uiso 1 1 calc R U . . .
C2 C -0.0036(2) 0.22964(15) 0.75956(12) 0.0350(4) Uani 1 1 d . . . . .
C1 C 0.01265(19) 0.32499(14) 0.73151(12) 0.0308(4) Uani 1 1 d . . . . .
C32 C 0.03923(19) 0.23229(15) 0.46218(13) 0.0333(4) Uani 1 1 d . . . . .
C10 C -0.1033(2) 0.35934(16) 0.70618(13) 0.0366(4) Uani 1 1 d . . . . .
H10 H -0.0942 0.4238 0.6881 0.044 Uiso 1 1 calc R U . . .
C29 C 0.1562(2) 0.05415(16) 0.44890(14) 0.0402(5) Uani 1 1 d . . . . .
H29 H 0.1937 -0.0073 0.4440 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1301(2) 0.20952(15) 0.79041(13) 0.0358(4) Uani 1 1 d . . . . .
C36 C -0.0252(2) 0.32863(17) 0.46846(14) 0.0412(5) Uani 1 1 d . . . . .
H36 H 0.0226 0.3829 0.5221 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3717(2) 0.28465(18) 0.80915(14) 0.0417(5) Uani 1 1 d . . . . .
H7 H 0.4454 0.3367 0.8014 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4965(2) 0.84519(16) 0.80194(14) 0.0412(5) Uani 1 1 d . . . . .
C31 C -0.0251(2) 0.13644(17) 0.40593(14) 0.0417(5) Uani 1 1 d . . . . .
H31 H -0.1105 0.1310 0.3722 0.050 Uiso 1 1 calc R U . . .
C13 C -0.1333(2) 0.16998(17) 0.75851(15) 0.0440(5) Uani 1 1 d . . . . .
H13 H -0.1433 0.1051 0.7760 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3488(2) 0.06938(17) 0.61481(14) 0.0406(5) Uani 1 1 d . . . . .
H35A H 0.2789 0.0796 0.6550 0.061 Uiso 1 1 calc R U . . .
H35B H 0.4373 0.0758 0.6496 0.061 Uiso 1 1 calc R U . . .
H35C H 0.3227 -0.0007 0.5749 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1574(3) 0.12905(17) 0.82978(15) 0.0473(5) Uani 1 1 d . . . . .
H4 H 0.0845 0.0752 0.8358 0.057 Uiso 1 1 calc R U . . .
C30 C 0.0341(2) 0.04941(16) 0.39873(14) 0.0439(5) Uani 1 1 d . . . . .
H30 H -0.0098 -0.0148 0.3587 0.053 Uiso 1 1 calc R U . . .
C11 C -0.2342(2) 0.30032(19) 0.70686(15) 0.0457(5) Uani 1 1 d . . . . .
H11 H -0.3134 0.3252 0.6902 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4731(2) 0.1433(2) 0.49958(16) 0.0482(5) Uani 1 1 d . . . . .
H34A H 0.4499 0.0750 0.4568 0.072 Uiso 1 1 calc R U . . .
H34B H 0.5605 0.1490 0.5352 0.072 Uiso 1 1 calc R U . . .
H34C H 0.4811 0.1997 0.4677 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2909(3) 0.12846(19) 0.85981(15) 0.0538(6) Uani 1 1 d . . . . .
H5 H 0.3092 0.0745 0.8875 0.065 Uiso 1 1 calc R U . . .
C12 C -0.2476(2) 0.20559(19) 0.73185(15) 0.0499(6) Uani 1 1 d . . . . .
H12 H -0.3364 0.1646 0.7307 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3989(3) 0.2057(2) 0.85012(15) 0.0515(6) Uani 1 1 d . . . . .
H6 H 0.4903 0.2047 0.8712 0.062 Uiso 1 1 calc R U . . .
C43 C 0.6781(2) 0.68052(18) 0.81215(15) 0.0452(5) Uani 1 1 d . . . . .
B9 B 0.1747(2) 0.37204(16) 0.73552(14) 0.0287(4) Uani 1 1 d . . . . .
C38 C -0.1769(2) 0.3047(2) 0.47965(16) 0.0553(6) Uani 1 1 d . . . . .
H38A H -0.2289 0.2630 0.4234 0.083 Uiso 1 1 calc R U . . .
H38B H -0.2091 0.3707 0.4972 0.083 Uiso 1 1 calc R U . . .
H38C H -0.1904 0.2649 0.5256 0.083 Uiso 1 1 calc R U . . .
C37 C -0.0050(3) 0.3755(2) 0.38759(19) 0.0610(7) Uani 1 1 d . . . . .
H37A H 0.0932 0.3978 0.3847 0.091 Uiso 1 1 calc R U . . .
H37B H -0.0491 0.4363 0.3928 0.091 Uiso 1 1 calc R U . . .
H37C H -0.0462 0.3224 0.3336 0.091 Uiso 1 1 calc R U . . .
C24 C 0.1582(3) 0.6242(2) 1.04386(17) 0.0673(8) Uani 1 1 d . . . . .
H24 H 0.1384 0.6527 1.1018 0.081 Uiso 1 1 calc R U . . .
C47 C 0.3666(3) 0.8521(2) 0.74748(17) 0.0570(6) Uani 1 1 d . . . . .
H47A H 0.3805 0.8401 0.6846 0.085 Uiso 1 1 calc R U . . .
H47B H 0.3455 0.9220 0.7674 0.085 Uiso 1 1 calc R U . . .
H47C H 0.2903 0.7985 0.7553 0.085 Uiso 1 1 calc R U . . .
C46 C 0.6789(3) 0.5662(2) 0.76616(18) 0.0567(6) Uani 1 1 d . . . . .
H46A H 0.5960 0.5201 0.7758 0.085 Uiso 1 1 calc R U . . .
H46B H 0.7600 0.5454 0.7909 0.085 Uiso 1 1 calc R U . . .
H46C H 0.6812 0.5602 0.7024 0.085 Uiso 1 1 calc R U . . .
C42 C 0.4747(4) 0.8629(2) 0.89981(16) 0.0685(8) Uani 1 1 d . . . . .
H42A H 0.4073 0.8037 0.9086 0.103 Uiso 1 1 calc R U . . .
H42B H 0.4410 0.9282 0.9180 0.103 Uiso 1 1 calc R U . . .
H42C H 0.5618 0.8681 0.9357 0.103 Uiso 1 1 calc R U . . .
C45 C 0.6722(3) 0.6883(3) 0.91109(17) 0.0734(9) Uani 1 1 d . . . . .
H45A H 0.6828 0.7622 0.9421 0.110 Uiso 1 1 calc R U . . .
H45B H 0.7463 0.6589 0.9346 0.110 Uiso 1 1 calc R U . . .
H45C H 0.5836 0.6488 0.9200 0.110 Uiso 1 1 calc R U . . .
C26 C 0.2891(4) 0.5262(2) 0.94709(16) 0.0696(8) Uani 1 1 d . . . . .
H26 H 0.3607 0.4880 0.9391 0.083 Uiso 1 1 calc R U . . .
C22 C 0.1073(3) 0.5894(3) 0.88759(17) 0.0780(10) Uani 1 1 d . . . . .
H22 H 0.0517 0.5967 0.8378 0.094 Uiso 1 1 calc R U . . .
C48 C 0.6128(3) 0.9308(2) 0.7881(2) 0.0777(9) Uani 1 1 d . . . . .
H48A H 0.6952 0.9339 0.8278 0.116 Uiso 1 1 calc R U . . .
H48B H 0.5849 0.9990 0.8013 0.116 Uiso 1 1 calc R U . . .
H48C H 0.6324 0.9142 0.7264 0.116 Uiso 1 1 calc R U . . .
C25 C 0.2652(4) 0.5721(3) 1.03205(17) 0.0803(10) Uani 1 1 d . . . . .
H25 H 0.3226 0.5676 1.0821 0.096 Uiso 1 1 calc R U . . .
C44 C 0.8106(3) 0.7500(2) 0.7970(3) 0.0781(9) Uani 1 1 d . . . . .
H44A H 0.8060 0.7537 0.7346 0.117 Uiso 1 1 calc R U . . .
H44B H 0.8893 0.7198 0.8120 0.117 Uiso 1 1 calc R U . . .
H44C H 0.8209 0.8209 0.8347 0.117 Uiso 1 1 calc R U . . .
C23 C 0.0826(4) 0.6339(4) 0.9724(2) 0.0991(13) Uani 1 1 d . . . . .
H23 H 0.0108 0.6720 0.9800 0.119 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 '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'
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
O49 P40 N39 118.85(8) . . ?
O49 P40 C41 109.77(9) . . ?
O49 P40 C43 108.60(10) . . ?
N39 P40 C41 101.52(9) . . ?
N39 P40 C43 103.77(10) . . ?
C43 P40 C41 114.37(10) . . ?
C15 N16 C27 128.75(15) . . ?
C15 N16 C17 109.66(15) . . ?
C17 N16 C27 121.49(14) . . ?
C15 N19 C20 113.45(14) . . ?
C15 N19 C18 110.80(15) . . ?
C18 N19 C20 135.71(15) . . ?
C21 N14 B9 124.53(15) . . ?
C20 N14 C21 119.01(15) . . ?
C20 N14 B9 115.88(14) . . ?
C20 N39 P40 138.32(14) . . ?
N16 C15 N19 106.23(15) . . ?
N16 C15 B9 144.14(16) . . ?
N19 C15 B9 109.51(15) . . ?
C26 C21 N14 121.3(2) . . ?
C22 C21 N14 119.69(19) . . ?
C22 C21 C26 119.1(2) . . ?
C28 C27 N16 118.02(16) . . ?
C28 C27 C32 123.90(17) . . ?
C32 C27 N16 117.73(16) . . ?
C3 C8 B9 109.13(17) . . ?
C7 C8 C3 118.91(19) . . ?
C7 C8 B9 131.90(18) . . ?
N14 C20 N19 105.48(15) . . ?
N39 C20 N19 126.79(16) . . ?
N39 C20 N14 127.73(17) . . ?
N16 C17 H17 126.1 . . ?
C18 C17 N16 107.71(16) . . ?
C18 C17 H17 126.1 . . ?
N19 C18 H18 127.2 . . ?
C17 C18 N19 105.61(16) . . ?
C17 C18 H18 127.2 . . ?
C27 C28 C33 122.70(17) . . ?
C29 C28 C27 116.46(18) . . ?
C29 C28 C33 120.83(17) . . ?
C28 C33 H33 107.8 . . ?
C28 C33 C35 111.41(16) . . ?
C28 C33 C34 110.38(17) . . ?
C35 C33 H33 107.8 . . ?
C34 C33 H33 107.8 . . ?
C34 C33 C35 111.46(17) . . ?
C1 C2 C3 111.01(17) . . ?
C13 C2 C1 120.7(2) . . ?
C13 C2 C3 128.24(19) . . ?
C2 C1 B9 108.74(17) . . ?
C10 C1 C2 118.52(18) . . ?
C10 C1 B9 132.73(17) . . ?
C27 C32 C36 122.66(17) . . ?
C31 C32 C27 116.90(18) . . ?
C31 C32 C36 120.43(18) . . ?
C1 C10 H10 119.6 . . ?
C1 C10 C11 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.08(19) . . ?
C30 C29 H29 119.5 . . ?
C8 C3 C2 110.87(17) . . ?
C4 C3 C8 120.4(2) . . ?
C4 C3 C2 128.7(2) . . ?
C32 C36 H36 107.7 . . ?
C32 C36 C38 112.18(19) . . ?
C32 C36 C37 111.25(18) . . ?
C38 C36 H36 107.7 . . ?
C38 C36 C37 110.02(19) . . ?
C37 C36 H36 107.7 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C47 C41 P40 105.03(14) . . ?
C47 C41 C42 109.5(2) . . ?
C47 C41 C48 107.6(2) . . ?
C42 C41 P40 113.77(15) . . ?
C42 C41 C48 110.4(2) . . ?
C48 C41 P40 110.19(18) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.67(19) . . ?
C30 C31 H31 119.7 . . ?
C2 C13 H13 120.2 . . ?
C12 C13 C2 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.96(19) . . ?
C31 C30 H30 119.5 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
C46 C43 P40 105.24(16) . . ?
C46 C43 C44 108.0(2) . . ?
C45 C43 P40 114.81(17) . . ?
C45 C43 C46 108.9(2) . . ?
C45 C43 C44 110.4(2) . . ?
C44 C43 P40 109.25(18) . . ?
N14 B9 C15 94.36(14) . . ?
N14 B9 C8 113.53(15) . . ?
N14 B9 C1 118.55(15) . . ?
C15 B9 C8 112.66(15) . . ?
C15 B9 C1 118.66(16) . . ?
C1 B9 C8 99.98(15) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(2) . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
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
P40 O49 1.4894(14) . ?
P40 N39 1.6320(16) . ?
P40 C41 1.849(2) . ?
P40 C43 1.847(2) . ?
N16 C15 1.332(2) . ?
N16 C27 1.452(2) . ?
N16 C17 1.397(2) . ?
N19 C15 1.352(2) . ?
N19 C20 1.449(2) . ?
N19 C18 1.388(2) . ?
N14 C21 1.435(2) . ?
N14 C20 1.340(2) . ?
N14 B9 1.581(2) . ?
N39 C20 1.275(2) . ?
C15 B9 1.618(3) . ?
C21 C26 1.370(3) . ?
C21 C22 1.348(3) . ?
C27 C28 1.398(3) . ?
C27 C32 1.398(3) . ?
C8 C3 1.406(3) . ?
C8 C7 1.392(3) . ?
C8 B9 1.623(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.348(3) . ?
C18 H18 0.9500 . ?
C28 C33 1.517(3) . ?
C28 C29 1.393(3) . ?
C33 H33 1.0000 . ?
C33 C35 1.531(3) . ?
C33 C34 1.525(3) . ?
C2 C1 1.414(3) . ?
C2 C3 1.474(3) . ?
C2 C13 1.389(3) . ?
C1 C10 1.380(3) . ?
C1 B9 1.618(3) . ?
C32 C36 1.522(3) . ?
C32 C31 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C3 C4 1.399(3) . ?
C36 H36 1.0000 . ?
C36 C38 1.523(3) . ?
C36 C37 1.530(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.395(3) . ?
C41 C47 1.523(3) . ?
C41 C42 1.527(3) . ?
C41 C48 1.536(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C30 H30 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C43 C46 1.535(3) . ?
C43 C45 1.526(3) . ?
C43 C44 1.536(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.376(4) . ?
C24 C23 1.339(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C25 H25 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C23 H23 0.9500 . ?
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
P40 N39 C20 N19 -13.1(3) . . . . ?
P40 N39 C20 N14 167.29(16) . . . . ?
O49 P40 N39 C20 29.4(3) . . . . ?
O49 P40 C41 C47 60.91(18) . . . . ?
O49 P40 C41 C42 -179.34(19) . . . . ?
O49 P40 C41 C48 -54.7(2) . . . . ?
O49 P40 C43 C46 -61.35(18) . . . . ?
O49 P40 C43 C45 179.0(2) . . . . ?
O49 P40 C43 C44 54.4(2) . . . . ?
N16 C15 B9 N14 -175.8(2) . . . . ?
N16 C15 B9 C8 66.4(3) . . . . ?
N16 C15 B9 C1 -49.8(3) . . . . ?
N16 C27 C28 C33 6.9(3) . . . . ?
N16 C27 C28 C29 -171.87(17) . . . . ?
N16 C27 C32 C36 -7.2(3) . . . . ?
N16 C27 C32 C31 172.16(17) . . . . ?
N16 C17 C18 N19 0.5(2) . . . . ?
N19 C15 B9 N14 8.98(18) . . . . ?
N19 C15 B9 C8 -108.77(17) . . . . ?
N19 C15 B9 C1 134.99(17) . . . . ?
N14 C21 C26 C25 179.2(3) . . . . ?
N14 C21 C22 C23 179.9(3) . . . . ?
N39 P40 C41 C47 -65.71(17) . . . . ?
N39 P40 C41 C42 54.0(2) . . . . ?
N39 P40 C41 C48 178.67(18) . . . . ?
N39 P40 C43 C46 65.99(17) . . . . ?
N39 P40 C43 C45 -53.7(2) . . . . ?
N39 P40 C43 C44 -178.29(18) . . . . ?
C15 N16 C27 C28 -95.7(2) . . . . ?
C15 N16 C27 C32 90.8(2) . . . . ?
C15 N16 C17 C18 -0.5(2) . . . . ?
C15 N19 C20 N14 -3.0(2) . . . . ?
C15 N19 C20 N39 177.31(18) . . . . ?
C15 N19 C18 C17 -0.4(2) . . . . ?
C21 N14 C20 N19 -178.26(15) . . . . ?
C21 N14 C20 N39 1.4(3) . . . . ?
C21 N14 B9 C15 177.11(17) . . . . ?
C21 N14 B9 C8 -65.8(2) . . . . ?
C21 N14 B9 C1 51.0(3) . . . . ?
C21 C26 C25 C24 2.4(5) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C27 N16 C15 N19 -176.08(16) . . . . ?
C27 N16 C15 B9 8.7(4) . . . . ?
C27 N16 C17 C18 176.12(16) . . . . ?
C27 C28 C33 C35 126.45(19) . . . . ?
C27 C28 C33 C34 -109.1(2) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C27 C32 C36 C38 -133.1(2) . . . . ?
C27 C32 C36 C37 103.2(2) . . . . ?
C27 C32 C31 C30 -0.7(3) . . . . ?
C8 C3 C4 C5 1.4(3) . . . . ?
C8 C7 C6 C5 1.3(3) . . . . ?
C20 N19 C15 N16 178.23(14) . . . . ?
C20 N19 C15 B9 -4.7(2) . . . . ?
C20 N19 C18 C17 -177.93(19) . . . . ?
C20 N14 C21 C26 -87.0(3) . . . . ?
C20 N14 C21 C22 92.9(3) . . . . ?
C20 N14 B9 C15 -11.73(19) . . . . ?
C20 N14 B9 C8 105.31(18) . . . . ?
C20 N14 B9 C1 -137.82(17) . . . . ?
C17 N16 C15 N19 0.2(2) . . . . ?
C17 N16 C15 B9 -175.1(2) . . . . ?
C17 N16 C27 C28 88.4(2) . . . . ?
C17 N16 C27 C32 -85.2(2) . . . . ?
C18 N19 C15 N16 0.1(2) . . . . ?
C18 N19 C15 B9 177.19(15) . . . . ?
C18 N19 C20 N14 174.43(19) . . . . ?
C18 N19 C20 N39 -5.2(3) . . . . ?
C28 C27 C32 C36 179.63(18) . . . . ?
C28 C27 C32 C31 -1.0(3) . . . . ?
C28 C29 C30 C31 -1.7(3) . . . . ?
C33 C28 C29 C30 -178.74(19) . . . . ?
C2 C1 C10 C11 -1.0(3) . . . . ?
C2 C1 B9 N14 -128.82(17) . . . . ?
C2 C1 B9 C15 117.85(18) . . . . ?
C2 C1 B9 C8 -4.96(18) . . . . ?
C2 C3 C4 C5 -175.4(2) . . . . ?
C2 C13 C12 C11 -0.5(3) . . . . ?
C1 C2 C3 C8 -2.8(2) . . . . ?
C1 C2 C3 C4 174.27(19) . . . . ?
C1 C2 C13 C12 -1.6(3) . . . . ?
C1 C10 C11 C12 -1.0(3) . . . . ?
C32 C27 C28 C33 -179.95(17) . . . . ?
C32 C27 C28 C29 1.2(3) . . . . ?
C32 C31 C30 C29 2.0(3) . . . . ?
C10 C1 B9 N14 52.0(3) . . . . ?
C10 C1 B9 C15 -61.3(3) . . . . ?
C10 C1 B9 C8 175.87(19) . . . . ?
C10 C11 C12 C13 1.8(3) . . . . ?
C29 C28 C33 C35 -54.8(2) . . . . ?
C29 C28 C33 C34 69.6(2) . . . . ?
C3 C8 C7 C6 -0.9(3) . . . . ?
C3 C8 B9 N14 130.61(17) . . . . ?
C3 C8 B9 C15 -123.63(17) . . . . ?
C3 C8 B9 C1 3.32(19) . . . . ?
C3 C2 C1 C10 -175.67(17) . . . . ?
C3 C2 C1 B9 5.0(2) . . . . ?
C3 C2 C13 C12 176.02(19) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C36 C32 C31 C30 178.8(2) . . . . ?
C7 C8 C3 C2 176.96(17) . . . . ?
C7 C8 C3 C4 -0.4(3) . . . . ?
C7 C8 B9 N14 -46.6(3) . . . . ?
C7 C8 B9 C15 59.2(3) . . . . ?
C7 C8 B9 C1 -173.89(19) . . . . ?
C41 P40 N39 C20 149.9(2) . . . . ?
C41 P40 C43 C46 175.67(16) . . . . ?
C41 P40 C43 C45 56.0(2) . . . . ?
C41 P40 C43 C44 -68.6(2) . . . . ?
C31 C32 C36 C38 47.5(3) . . . . ?
C31 C32 C36 C37 -76.2(3) . . . . ?
C13 C2 C1 C10 2.3(3) . . . . ?
C13 C2 C1 B9 -176.96(17) . . . . ?
C13 C2 C3 C8 179.34(19) . . . . ?
C13 C2 C3 C4 -3.6(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C43 P40 N39 C20 -91.2(2) . . . . ?
C43 P40 C41 C47 -176.74(16) . . . . ?
C43 P40 C41 C42 -57.0(2) . . . . ?
C43 P40 C41 C48 67.6(2) . . . . ?
B9 N14 C21 C26 83.9(3) . . . . ?
B9 N14 C21 C22 -96.2(3) . . . . ?
B9 N14 C20 N19 10.1(2) . . . . ?
B9 N14 C20 N39 -170.27(18) . . . . ?
B9 C8 C3 C2 -0.7(2) . . . . ?
B9 C8 C3 C4 -178.05(17) . . . . ?
B9 C8 C7 C6 176.1(2) . . . . ?
B9 C1 C10 C11 178.10(19) . . . . ?
C26 C21 C22 C23 -0.1(5) . . . . ?
C22 C21 C26 C25 -0.7(5) . . . . ?
C25 C24 C23 C22 2.4(6) . . . . ?
C23 C24 C25 C26 -3.2(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 177.3 28.3 '3 H2O'
