#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:13:37 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/49/7134978.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_7134978
loop_
_publ_author_name
'Genoux, Alexandre'
'Wong, Tak Hin'
'Fadaei-Tirani, Farzaneh'
'Severin, Kay'
_publ_section_title
;
 Covalent capture of nitrous oxide by phosphanides.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15654
_journal_page_last               15657
_journal_paper_doi               10.1039/d5cc04154f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C18 H36 K N2 O6, C20 H30 N2 O P, 2[C4H8O]'
_chemical_formula_sum            'C46 H82 K N4 O9 P'
_chemical_formula_weight         905.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-17 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.713(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2324(5)
_cell_length_b                   11.8181(6)
_cell_length_c                   36.8937(13)
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      66.2410
_cell_measurement_theta_min      2.3780
_cell_volume                     4873.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.135a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.134a 64-bit (release 09-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.135a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  53.00   0.50    6.00    --   66.04-100.00 -56.00   50
  2  ω    -77.00 -52.00   0.50    6.00    --  -66.76 100.00  48.00   50
  3  ω    -62.00 -36.00   0.50    6.00    --  -69.34 100.00  48.00   52
  4  ω     32.00  80.00   0.50    6.00    --   69.57-100.00 -56.00   96
  5  ω     42.00  68.00   0.50    6.00    --   77.93-100.00 -56.00   52
  6  ω     33.00  71.00   0.50    6.00    --   66.04 -95.00 150.00   76
  7  ω     29.00  73.00   0.50    6.00    --   66.04 -95.00 -90.00   88
  8  ω     30.00  59.00   0.50    6.00    --   66.04 -95.00   0.00   58
  9  ω     30.00  70.00   0.50    6.00    --   66.04 -95.00  90.00   80
 10  ω   -111.00 -83.00   0.50    6.00    --  -66.76 -15.00  60.00   56
 11  ω    -69.00 -30.00   0.50    6.00    --  -66.76   0.00 150.00   78
 12  ω    -66.00 -38.00   0.50    6.00    --  -66.76 -15.00  60.00   56
 13  ω    -71.00 -29.00   0.50    6.00    --  -66.76   0.00  60.00   84
 14  ω   -113.00 -51.00   0.50    6.00    --  -69.34 -15.00 150.00  124
 15  ω    -68.00 -40.00   0.50    6.00    --  -69.34   0.00-180.00   56
 16  ω    -69.00 -38.00   0.50    6.00    --  -69.34   0.00  30.00   62
 17  ω    -94.00 -37.00   0.50    6.00    --  -69.34 125.00 -60.00  114
 18  ω     37.00  78.00   0.50    6.00    --   69.57 -95.00-180.00   82
 19  ω     33.00  93.00   0.50    6.00    --   69.57-125.00 120.00  120
 20  ω     45.00 108.00   0.50    6.00    --   77.93   0.00 120.00  126
 21  ω     68.00 101.00   0.50    6.00    --   77.93-125.00   0.00   66
 22  ω     40.00  66.00   0.50    6.00    --   77.93 -95.00-150.00   52
 23  ω     42.00 104.00   0.50    6.00    --   77.93-125.00 150.00  124
 24  ω     51.00  98.00   0.50    6.00    --   77.93  15.00  30.00   94
 25  ω     67.00 103.00   0.50    6.00    --   77.93   0.00-120.00   72
 26  ω     76.00 101.00   0.50    6.00    --   77.93-125.00  30.00   50
 27  ω     41.00  84.00   0.50    6.00    --   77.93 -95.00-120.00   86
 28  ω     46.00  71.00   0.50    6.00    --   77.93 -95.00 120.00   50
 29  ω     47.00 100.00   0.50    6.00    --   77.93-125.00  60.00  106
 30  ω     70.00 108.00   0.50    6.00    --   77.93  15.00 -60.00   76
 31  ω     59.00  84.00   0.50    6.00    --   77.93 -95.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0083398000
_diffrn_orient_matrix_UB_12      0.1233227000
_diffrn_orient_matrix_UB_13      0.0134801000
_diffrn_orient_matrix_UB_21      -0.1280112000
_diffrn_orient_matrix_UB_22      -0.0084906000
_diffrn_orient_matrix_UB_23      0.0114472000
_diffrn_orient_matrix_UB_31      0.0508838000
_diffrn_orient_matrix_UB_32      -0.0410349000
_diffrn_orient_matrix_UB_33      0.0380457000
_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  0.1184
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31097
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        50.429
_diffrn_reflns_theta_max         50.429
_diffrn_reflns_theta_min         2.407
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.135a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5095
_refine_ls_number_restraints     861
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0997
_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)+(0.1953P)²+2.9985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2896
_refine_ls_wR_factor_ref         0.3123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3243
_reflns_number_total             5095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04154f2.cif
_cod_data_source_block           ga-194-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134977--7134981.cif.
;
_cod_original_cell_volume        4873.1(4)
_cod_database_code               7134978
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C46 H82 K N4 O9 P'
_chemical_oxdiff_usercomment     'crystallised from THF'
_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   0.967
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C13(H13), C15(H15), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C2(H2A,H2B),
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,
 H12B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 294 electrons were 
found in a volume of 1218Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H8O] per Asymmetric Unit 
which account for 320 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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 8.870
_oxdiff_exptl_absorpt_empirical_full_min 0.173
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'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_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
K1 K 0.62770(12) 0.24729(12) 0.47119(4) 0.0453(5) Uani 1 1 d . . . . .
O2 O 0.4256(4) 0.1862(4) 0.50356(13) 0.0564(12) Uani 1 1 d . U . . .
O3 O 0.6492(4) 0.1372(4) 0.54077(12) 0.0600(12) Uani 1 1 d . U . . .
O4 O 0.7366(4) 0.4560(4) 0.49437(13) 0.0635(12) Uani 1 1 d . U . . .
O5 O 0.5402(5) 0.4512(4) 0.43990(13) 0.0639(12) Uani 1 1 d . U . . .
O6 O 0.5883(5) 0.1120(4) 0.40753(14) 0.0703(13) Uani 1 1 d . U . . .
O7 O 0.8214(4) 0.1508(5) 0.44107(14) 0.0712(13) Uani 1 1 d . U . . .
N3 N 0.3896(6) 0.2548(6) 0.42775(18) 0.0683(14) Uani 1 1 d . U . . .
N4 N 0.8627(6) 0.2413(6) 0.51540(19) 0.0718(14) Uani 1 1 d . U . . .
C21 C 0.2984(7) 0.2509(7) 0.4529(2) 0.0689(17) Uani 1 1 d . U . . .
H21A H 0.220229 0.235941 0.438883 0.083 Uiso 1 1 calc R U . . .
H21B H 0.293566 0.326370 0.464354 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3179(7) 0.1647(7) 0.4823(2) 0.0657(16) Uani 1 1 d . U . . .
H22A H 0.250847 0.166917 0.497756 0.079 Uiso 1 1 calc R U . . .
H22B H 0.320334 0.088324 0.471361 0.079 Uiso 1 1 calc R U . . .
C23 C 0.4409(7) 0.1150(7) 0.5360(2) 0.0603(15) Uani 1 1 d . U . . .
H23A H 0.370012 0.122244 0.549815 0.072 Uiso 1 1 calc R U . . .
H23B H 0.448097 0.034818 0.528817 0.072 Uiso 1 1 calc R U . . .
C24 C 0.5455(6) 0.1486(7) 0.5584(2) 0.0611(16) Uani 1 1 d . U . . .
H24A H 0.536976 0.228484 0.565760 0.073 Uiso 1 1 calc R U . . .
H24B H 0.553214 0.101844 0.580804 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7566(7) 0.1613(8) 0.5648(2) 0.0737(17) Uani 1 1 d . U . . .
H25A H 0.764904 0.105293 0.584851 0.088 Uiso 1 1 calc R U . . .
H25B H 0.750234 0.237434 0.575623 0.088 Uiso 1 1 calc R U . . .
C26 C 0.8634(7) 0.1564(8) 0.5442(2) 0.0758(17) Uani 1 1 d . U . . .
H26A H 0.936024 0.167115 0.561375 0.091 Uiso 1 1 calc R U . . .
H26B H 0.868111 0.080325 0.533206 0.091 Uiso 1 1 calc R U . . .
C27 C 0.8868(7) 0.3546(8) 0.5319(2) 0.0775(17) Uani 1 1 d . U . . .
H27A H 0.971985 0.358245 0.541664 0.093 Uiso 1 1 calc R U . . .
H27B H 0.838013 0.363366 0.552602 0.093 Uiso 1 1 calc R U . . .
C28 C 0.8607(7) 0.4513(7) 0.5063(2) 0.0725(17) Uani 1 1 d . U . . .
H28A H 0.885717 0.522980 0.518703 0.087 Uiso 1 1 calc R U . . .
H28B H 0.906952 0.442409 0.484996 0.087 Uiso 1 1 calc R U . . .
C29 C 0.7156(7) 0.5388(7) 0.4661(2) 0.0662(16) Uani 1 1 d . U . . .
H29A H 0.754999 0.514547 0.444532 0.079 Uiso 1 1 calc R U . . .
H29B H 0.751000 0.611949 0.474605 0.079 Uiso 1 1 calc R U . . .
C30 C 0.5887(7) 0.5531(7) 0.4559(2) 0.0674(16) Uani 1 1 d . U . . .
H30A H 0.548057 0.571838 0.477784 0.081 Uiso 1 1 calc R U . . .
H30B H 0.575440 0.616256 0.438373 0.081 Uiso 1 1 calc R U . . .
C31 C 0.4184(7) 0.4618(7) 0.4270(2) 0.0698(17) Uani 1 1 d . U . . .
H31A H 0.406337 0.529360 0.411184 0.084 Uiso 1 1 calc R U . . .
H31B H 0.369553 0.470657 0.447701 0.084 Uiso 1 1 calc R U . . .
C32 C 0.3805(8) 0.3564(7) 0.4056(2) 0.0716(17) Uani 1 1 d . U . . .
H32A H 0.296666 0.365486 0.394836 0.086 Uiso 1 1 calc R U . . .
H32B H 0.431265 0.347719 0.385290 0.086 Uiso 1 1 calc R U . . .
C33 C 0.3769(7) 0.1545(8) 0.4031(2) 0.0766(17) Uani 1 1 d . U . . .
H33A H 0.306674 0.165739 0.385060 0.092 Uiso 1 1 calc R U . . .
H33B H 0.361762 0.086579 0.417691 0.092 Uiso 1 1 calc R U . . .
C34 C 0.4871(8) 0.1339(8) 0.3831(2) 0.0757(17) Uani 1 1 d . U . . .
H34A H 0.472302 0.068790 0.366372 0.091 Uiso 1 1 calc R U . . .
H34B H 0.502237 0.201310 0.368259 0.091 Uiso 1 1 calc R U . . .
C35 C 0.6972(7) 0.0977(8) 0.3895(2) 0.0787(17) Uani 1 1 d . U . . .
H35A H 0.683654 0.039945 0.370044 0.094 Uiso 1 1 calc R U . . .
H35B H 0.717542 0.169948 0.377997 0.094 Uiso 1 1 calc R U . . .
C36 C 0.7961(7) 0.0626(7) 0.4155(2) 0.0765(17) Uani 1 1 d . U . . .
H36A H 0.774341 -0.007081 0.428219 0.092 Uiso 1 1 calc R U . . .
H36B H 0.867559 0.046433 0.402726 0.092 Uiso 1 1 calc R U . . .
C37 C 0.9246(7) 0.1228(8) 0.4665(2) 0.0803(18) Uani 1 1 d . U . . .
H37A H 0.906748 0.054453 0.480465 0.096 Uiso 1 1 calc R U . . .
H37B H 0.993724 0.105501 0.452713 0.096 Uiso 1 1 calc R U . . .
C38 C 0.9553(7) 0.2146(8) 0.4913(2) 0.0782(17) Uani 1 1 d . U . . .
H38A H 0.971033 0.282976 0.477017 0.094 Uiso 1 1 calc R U . . .
H38B H 1.030278 0.195179 0.506442 0.094 Uiso 1 1 calc R U . . .
P1 P 0.2241(2) 0.2857(2) 0.65268(6) 0.0760(8) Uani 1 1 d . U . . .
O1 O 0.1783(5) 0.2123(5) 0.55616(15) 0.0805(17) Uani 1 1 d . U . . .
N1 N 0.2442(6) 0.2847(6) 0.60700(18) 0.0771(16) Uani 1 1 d . U . . .
N2 N 0.1731(6) 0.2165(6) 0.59008(19) 0.0717(16) Uani 1 1 d . U . . .
C1 C 0.3871(8) 0.3022(8) 0.6701(2) 0.0764(15) Uani 1 1 d . U . . .
C2 C 0.4494(7) 0.4071(8) 0.6597(2) 0.0809(18) Uani 1 1 d . U . . .
H2A H 0.411052 0.473898 0.669827 0.097 Uiso 1 1 calc R U . . .
H2B H 0.441644 0.414304 0.632867 0.097 Uiso 1 1 calc R U . . .
C3 C 0.5846(8) 0.4043(9) 0.6743(2) 0.0898(17) Uani 1 1 d . U . . .
H3 H 0.625921 0.474091 0.666688 0.108 Uiso 1 1 calc R U . . .
C4 C 0.5943(9) 0.3955(9) 0.7160(2) 0.0931(19) Uani 1 1 d . U . . .
H4A H 0.679819 0.391654 0.725474 0.112 Uiso 1 1 calc R U . . .
H4B H 0.559777 0.464357 0.726016 0.112 Uiso 1 1 calc R U . . .
C5 C 0.5300(9) 0.2922(9) 0.7287(2) 0.0914(18) Uani 1 1 d . U . . .
H5 H 0.536997 0.290073 0.755947 0.110 Uiso 1 1 calc R U . . .
C6 C 0.5883(9) 0.1888(9) 0.7143(2) 0.0948(19) Uani 1 1 d . U . . .
H6A H 0.547276 0.119857 0.721865 0.114 Uiso 1 1 calc R U . . .
H6B H 0.673081 0.184987 0.724551 0.114 Uiso 1 1 calc R U . . .
C7 C 0.5813(8) 0.1938(9) 0.6724(2) 0.0882(17) Uani 1 1 d . U . . .
H7 H 0.619036 0.124874 0.662688 0.106 Uiso 1 1 calc R U . . .
C8 C 0.6429(9) 0.2997(9) 0.6603(2) 0.0906(19) Uani 1 1 d . U . . .
H8A H 0.728595 0.298005 0.669682 0.109 Uiso 1 1 calc R U . . .
H8B H 0.637728 0.302138 0.633334 0.109 Uiso 1 1 calc R U . . .
C9 C 0.4498(8) 0.2001(9) 0.6579(2) 0.0827(18) Uani 1 1 d . U . . .
H9A H 0.443550 0.199519 0.630931 0.099 Uiso 1 1 calc R U . . .
H9B H 0.408673 0.131732 0.665844 0.099 Uiso 1 1 calc R U . . .
C10 C 0.3958(8) 0.2940(9) 0.7134(2) 0.0836(18) Uani 1 1 d . U . . .
H10A H 0.355259 0.359743 0.723419 0.100 Uiso 1 1 calc R U . . .
H10B H 0.355716 0.224196 0.720762 0.100 Uiso 1 1 calc R U . . .
C11 C 0.1431(8) 0.4230(8) 0.6557(2) 0.0835(15) Uani 1 1 d . U . . .
C12 C 0.1758(9) 0.5223(8) 0.6318(3) 0.0929(19) Uani 1 1 d . U . . .
H12A H 0.259277 0.545504 0.639374 0.111 Uiso 1 1 calc R U . . .
H12B H 0.171974 0.496536 0.606177 0.111 Uiso 1 1 calc R U . . .
C13 C 0.0940(9) 0.6245(10) 0.6340(3) 0.1028(18) Uani 1 1 d . U . . .
H13 H 0.120650 0.686307 0.618135 0.123 Uiso 1 1 calc R U . . .
C14 C -0.0323(9) 0.5893(9) 0.6203(3) 0.105(2) Uani 1 1 d . U . . .
H14A H -0.034409 0.560421 0.595032 0.127 Uiso 1 1 calc R U . . .
H14B H -0.086827 0.655068 0.620329 0.127 Uiso 1 1 calc R U . . .
C15 C -0.0723(10) 0.4964(9) 0.6455(3) 0.1017(18) Uani 1 1 d . U . . .
H15 H -0.156758 0.473841 0.637626 0.122 Uiso 1 1 calc R U . . .
C16 C -0.0627(9) 0.5371(10) 0.6824(3) 0.108(2) Uani 1 1 d . U . . .
H16A H -0.090385 0.477175 0.698312 0.129 Uiso 1 1 calc R U . . .
H16B H -0.116086 0.603215 0.683794 0.129 Uiso 1 1 calc R U . . .
C17 C 0.0642(9) 0.5711(10) 0.6965(3) 0.1049(18) Uani 1 1 d . U . . .
H17 H 0.067081 0.600128 0.722035 0.126 Uiso 1 1 calc R U . . .
C18 C 0.1032(10) 0.6625(10) 0.6710(3) 0.111(2) Uani 1 1 d . U . . .
H18A H 0.052468 0.730396 0.672738 0.133 Uiso 1 1 calc R U . . .
H18B H 0.187028 0.684201 0.678627 0.133 Uiso 1 1 calc R U . . .
C19 C 0.0129(8) 0.3923(9) 0.6432(3) 0.0950(19) Uani 1 1 d . U . . .
H19A H -0.013294 0.330484 0.658702 0.114 Uiso 1 1 calc R U . . .
H19B H 0.007517 0.364482 0.617790 0.114 Uiso 1 1 calc R U . . .
C20 C 0.1403(9) 0.4652(9) 0.6948(2) 0.0950(19) Uani 1 1 d . U . . .
H20A H 0.107811 0.404969 0.709656 0.114 Uiso 1 1 calc R U . . .
H20B H 0.222947 0.481861 0.705387 0.114 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'
K K 0.3868 1.0657 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0089
1 0 0 0.0089
0 -1 0 0.0899
0 1 0 0.0830
0 0 1 0.0333
0 0 -1 0.0122
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
O2 K1 O3 59.60(13) . . ?
O2 K1 O4 116.32(15) . . ?
O2 K1 O5 97.64(14) . . ?
O2 K1 O6 98.22(15) . . ?
O2 K1 O7 140.68(16) . . ?
O2 K1 N3 60.55(16) . . ?
O2 K1 N4 118.75(17) . . ?
O3 K1 N3 119.09(17) . . ?
O3 K1 N4 60.34(16) . . ?
O4 K1 O3 97.41(14) . . ?
O4 K1 N3 118.15(17) . . ?
O4 K1 N4 61.50(18) . . ?
O5 K1 O3 138.83(15) . . ?
O5 K1 O4 60.14(15) . . ?
O5 K1 O6 97.12(15) . . ?
O5 K1 N3 59.63(17) . . ?
O5 K1 N4 120.23(18) . . ?
O6 K1 O3 118.51(16) . . ?
O6 K1 O4 139.77(15) . . ?
O6 K1 N3 60.92(17) . . ?
O6 K1 N4 119.92(18) . . ?
O7 K1 O3 99.91(15) . . ?
O7 K1 O4 98.35(15) . . ?
O7 K1 O5 116.29(16) . . ?
O7 K1 O6 60.20(15) . . ?
O7 K1 N3 119.53(18) . . ?
O7 K1 N4 61.37(18) . . ?
N4 K1 N3 179.10(19) . . ?
C22 O2 K1 120.4(4) . . ?
C22 O2 C23 112.4(5) . . ?
C23 O2 K1 118.1(4) . . ?
C24 O3 K1 112.0(4) . . ?
C24 O3 C25 112.2(6) . . ?
C25 O3 K1 116.6(4) . . ?
C28 O4 K1 116.0(4) . . ?
C28 O4 C29 109.7(5) . . ?
C29 O4 K1 109.8(4) . . ?
C30 O5 K1 116.8(4) . . ?
C31 O5 K1 120.3(4) . . ?
C31 O5 C30 112.6(6) . . ?
C34 O6 K1 118.5(4) . . ?
C34 O6 C35 112.9(6) . . ?
C35 O6 K1 112.0(4) . . ?
C36 O7 K1 117.0(4) . . ?
C36 O7 C37 110.9(6) . . ?
C37 O7 K1 116.1(4) . . ?
C21 N3 K1 107.9(5) . . ?
C21 N3 C32 111.8(6) . . ?
C21 N3 C33 109.5(7) . . ?
C32 N3 K1 109.7(5) . . ?
C32 N3 C33 108.5(6) . . ?
C33 N3 K1 109.3(5) . . ?
C26 N4 K1 110.9(5) . . ?
C26 N4 C27 109.5(7) . . ?
C26 N4 C38 109.9(7) . . ?
C27 N4 K1 108.6(5) . . ?
C38 N4 K1 108.5(5) . . ?
C38 N4 C27 109.3(6) . . ?
N3 C21 H21A 108.5 . . ?
N3 C21 H21B 108.5 . . ?
N3 C21 C22 115.2(7) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
O2 C22 C21 110.0(6) . . ?
O2 C22 H22A 109.7 . . ?
O2 C22 H22B 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O2 C23 H23A 109.7 . . ?
O2 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 O2 109.8(6) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
O3 C24 C23 112.4(6) . . ?
O3 C24 H24A 109.1 . . ?
O3 C24 H24B 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
O3 C25 H25A 109.6 . . ?
O3 C25 H25B 109.6 . . ?
O3 C25 C26 110.2(6) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
N4 C26 C25 113.6(7) . . ?
N4 C26 H26A 108.8 . . ?
N4 C26 H26B 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
N4 C27 H27A 108.6 . . ?
N4 C27 H27B 108.6 . . ?
N4 C27 C28 114.6(7) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
O4 C28 C27 110.5(6) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
O4 C29 C30 110.8(6) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
O5 C30 C29 109.5(6) . . ?
O5 C30 H30A 109.8 . . ?
O5 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O5 C31 H31A 110.0 . . ?
O5 C31 H31B 110.0 . . ?
O5 C31 C32 108.5(6) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
N3 C32 C31 112.7(6) . . ?
N3 C32 H32A 109.0 . . ?
N3 C32 H32B 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N3 C33 H33A 109.0 . . ?
N3 C33 H33B 109.0 . . ?
N3 C33 C34 112.9(7) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
O6 C34 C33 111.2(6) . . ?
O6 C34 H34A 109.4 . . ?
O6 C34 H34B 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
O6 C35 H35A 109.6 . . ?
O6 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 O6 110.5(7) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
O7 C36 C35 108.7(7) . . ?
O7 C36 H36A 110.0 . . ?
O7 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.3 . . ?
O7 C37 H37A 109.4 . . ?
O7 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 O7 111.3(7) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
N4 C38 H38A 108.7 . . ?
N4 C38 H38B 108.7 . . ?
C37 C38 N4 114.1(7) . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
N1 P1 C1 96.7(4) . . ?
N1 P1 C11 100.2(4) . . ?
C11 P1 C1 110.5(4) . . ?
N2 N1 P1 110.6(6) . . ?
N1 N2 O1 115.4(7) . . ?
C2 C1 P1 117.5(6) . . ?
C2 C1 C10 109.0(7) . . ?
C9 C1 P1 106.5(6) . . ?
C9 C1 C2 110.2(8) . . ?
C9 C1 C10 105.7(7) . . ?
C10 C1 P1 107.2(6) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.1(7) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3 110.4 . . ?
C4 C3 C2 108.4(7) . . ?
C4 C3 H3 110.4 . . ?
C8 C3 C2 109.8(7) . . ?
C8 C3 H3 110.4 . . ?
C8 C3 C4 107.3(8) . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.2(8) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5 109.9 . . ?
C4 C5 C10 110.6(8) . . ?
C6 C5 C4 107.8(9) . . ?
C6 C5 H5 109.9 . . ?
C6 C5 C10 108.8(8) . . ?
C10 C5 H5 109.9 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C5 C6 C7 110.0(8) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C6 C7 H7 110.2 . . ?
C8 C7 C6 110.3(8) . . ?
C8 C7 H7 110.2 . . ?
C8 C7 C9 108.1(8) . . ?
C9 C7 C6 107.7(7) . . ?
C9 C7 H7 110.2 . . ?
C3 C8 C7 110.3(8) . . ?
C3 C8 H8A 109.6 . . ?
C3 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C1 C9 C7 113.9(8) . . ?
C1 C9 H9A 108.8 . . ?
C1 C9 H9B 108.8 . . ?
C7 C9 H9A 108.8 . . ?
C7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C1 C10 H10A 109.9 . . ?
C1 C10 H10B 109.9 . . ?
C5 C10 C1 108.9(7) . . ?
C5 C10 H10A 109.9 . . ?
C5 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 P1 118.9(6) . . ?
C19 C11 P1 103.4(6) . . ?
C19 C11 C12 106.5(7) . . ?
C20 C11 P1 113.3(6) . . ?
C20 C11 C12 108.7(8) . . ?
C20 C11 C19 104.6(7) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.3(8) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13 109.3 . . ?
C14 C13 C12 108.3(9) . . ?
C14 C13 H13 109.3 . . ?
C18 C13 C12 108.2(9) . . ?
C18 C13 H13 109.3 . . ?
C18 C13 C14 112.4(9) . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C13 C14 C15 108.4(8) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C14 C15 H15 110.0 . . ?
C14 C15 C19 108.2(8) . . ?
C16 C15 C14 109.6(10) . . ?
C16 C15 H15 110.0 . . ?
C16 C15 C19 108.9(9) . . ?
C19 C15 H15 110.0 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C15 C16 C17 113.1(9) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17 110.8 . . ?
C16 C17 C18 107.0(8) . . ?
C18 C17 H17 110.8 . . ?
C20 C17 C16 106.2(9) . . ?
C20 C17 H17 110.8 . . ?
C20 C17 C18 111.1(9) . . ?
C13 C18 C17 111.7(10) . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C11 C19 C15 111.6(8) . . ?
C11 C19 H19A 109.3 . . ?
C11 C19 H19B 109.3 . . ?
C15 C19 H19A 109.3 . . ?
C15 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C11 C20 H20A 109.3 . . ?
C11 C20 H20B 109.3 . . ?
C17 C20 C11 111.8(8) . . ?
C17 C20 H20A 109.3 . . ?
C17 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
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
K1 O2 2.765(5) . ?
K1 O3 2.867(5) . ?
K1 O4 2.847(5) . ?
K1 O5 2.807(5) . ?
K1 O6 2.839(5) . ?
K1 O7 2.784(5) . ?
K1 N3 2.979(7) . ?
K1 N4 2.963(7) . ?
O2 C22 1.398(8) . ?
O2 C23 1.460(8) . ?
O3 C24 1.396(8) . ?
O3 C25 1.452(9) . ?
O4 C28 1.421(9) . ?
O4 C29 1.432(9) . ?
O5 C30 1.427(9) . ?
O5 C31 1.409(9) . ?
O6 C34 1.403(9) . ?
O6 C35 1.460(9) . ?
O7 C36 1.415(9) . ?
O7 C37 1.455(9) . ?
N3 C21 1.451(10) . ?
N3 C32 1.451(10) . ?
N3 C33 1.491(10) . ?
N4 C26 1.460(10) . ?
N4 C27 1.484(11) . ?
N4 C38 1.469(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.487(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.424(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.485(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.492(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.447(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.455(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.439(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
P1 N1 1.723(7) . ?
P1 C1 1.889(9) . ?
P1 C11 1.869(10) . ?
O1 N2 1.260(8) . ?
N1 N2 1.257(9) . ?
C1 C2 1.492(12) . ?
C1 C9 1.491(13) . ?
C1 C10 1.593(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.560(11) . ?
C3 H3 1.0000 . ?
C3 C4 1.533(11) . ?
C3 C8 1.514(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.517(13) . ?
C5 H5 1.0000 . ?
C5 C6 1.509(13) . ?
C5 C10 1.557(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.542(12) . ?
C7 H7 1.0000 . ?
C7 C8 1.519(13) . ?
C7 C9 1.522(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.535(12) . ?
C11 C19 1.532(12) . ?
C11 C20 1.530(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.525(14) . ?
C13 H13 1.0000 . ?
C13 C14 1.516(13) . ?
C13 C18 1.430(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.534(13) . ?
C15 H15 1.0000 . ?
C15 C16 1.438(13) . ?
C15 C19 1.566(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(14) . ?
C17 H17 1.0000 . ?
C17 C18 1.526(14) . ?
C17 C20 1.520(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
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
K1 O2 C22 C21 -42.4(8) . . . . ?
K1 O2 C23 C24 38.8(7) . . . . ?
K1 O3 C24 C23 52.1(7) . . . . ?
K1 O3 C25 C26 -44.8(8) . . . . ?
K1 O4 C28 C27 -46.8(8) . . . . ?
K1 O4 C29 C30 57.0(7) . . . . ?
K1 O5 C30 C29 39.1(7) . . . . ?
K1 O5 C31 C32 -44.7(7) . . . . ?
K1 O6 C34 C33 -43.2(8) . . . . ?
K1 O6 C35 C36 49.6(8) . . . . ?
K1 O7 C36 C35 47.2(8) . . . . ?
K1 O7 C37 C38 -46.5(8) . . . . ?
K1 N3 C21 C22 -45.6(8) . . . . ?
K1 N3 C32 C31 -48.3(8) . . . . ?
K1 N3 C33 C34 -46.2(8) . . . . ?
K1 N4 C26 C25 -47.1(8) . . . . ?
K1 N4 C27 C28 -45.2(8) . . . . ?
K1 N4 C38 C37 -45.6(8) . . . . ?
O2 C23 C24 O3 -61.1(8) . . . . ?
O3 C25 C26 N4 63.0(9) . . . . ?
O4 C29 C30 O5 -65.6(8) . . . . ?
O5 C31 C32 N3 62.9(9) . . . . ?
O6 C35 C36 O7 -64.7(8) . . . . ?
O7 C37 C38 N4 63.9(10) . . . . ?
N3 C21 C22 O2 60.6(9) . . . . ?
N3 C33 C34 O6 61.6(9) . . . . ?
N4 C27 C28 O4 64.2(9) . . . . ?
C21 N3 C32 C31 71.5(9) . . . . ?
C21 N3 C33 C34 -164.3(7) . . . . ?
C22 O2 C23 C24 -174.0(6) . . . . ?
C23 O2 C22 C21 171.3(6) . . . . ?
C24 O3 C25 C26 -175.8(7) . . . . ?
C25 O3 C24 C23 -174.6(7) . . . . ?
C26 N4 C27 C28 -166.5(7) . . . . ?
C26 N4 C38 C37 75.8(9) . . . . ?
C27 N4 C26 C25 72.8(9) . . . . ?
C27 N4 C38 C37 -163.9(7) . . . . ?
C28 O4 C29 C30 -174.4(6) . . . . ?
C29 O4 C28 C27 -171.9(7) . . . . ?
C30 O5 C31 C32 171.5(6) . . . . ?
C31 O5 C30 C29 -175.7(6) . . . . ?
C32 N3 C21 C22 -166.4(7) . . . . ?
C32 N3 C33 C34 73.4(8) . . . . ?
C33 N3 C21 C22 73.3(9) . . . . ?
C33 N3 C32 C31 -167.6(7) . . . . ?
C34 O6 C35 C36 -173.6(7) . . . . ?
C35 O6 C34 C33 -177.0(7) . . . . ?
C36 O7 C37 C38 176.8(7) . . . . ?
C37 O7 C36 C35 -176.5(6) . . . . ?
C38 N4 C26 C25 -167.1(7) . . . . ?
C38 N4 C27 C28 73.1(9) . . . . ?
P1 N1 N2 O1 177.8(5) . . . . ?
P1 C1 C2 C3 -176.6(6) . . . . ?
P1 C1 C9 C7 -175.0(6) . . . . ?
P1 C1 C10 C5 173.1(7) . . . . ?
P1 C11 C12 C13 173.8(7) . . . . ?
P1 C11 C19 C15 177.4(7) . . . . ?
P1 C11 C20 C17 -174.8(7) . . . . ?
N1 P1 C1 C2 62.2(7) . . . . ?
N1 P1 C1 C9 -61.9(6) . . . . ?
N1 P1 C1 C10 -174.8(6) . . . . ?
N1 P1 C11 C12 -35.1(8) . . . . ?
N1 P1 C11 C19 82.6(6) . . . . ?
N1 P1 C11 C20 -164.7(7) . . . . ?
C1 P1 N1 N2 142.8(6) . . . . ?
C1 P1 C11 C12 66.1(8) . . . . ?
C1 P1 C11 C19 -176.2(5) . . . . ?
C1 P1 C11 C20 -63.5(7) . . . . ?
C1 C2 C3 C4 -60.2(10) . . . . ?
C1 C2 C3 C8 56.7(10) . . . . ?
C2 C1 C9 C7 56.5(9) . . . . ?
C2 C1 C10 C5 -58.8(10) . . . . ?
C2 C3 C4 C5 57.4(11) . . . . ?
C2 C3 C8 C7 -58.9(9) . . . . ?
C3 C4 C5 C6 61.3(10) . . . . ?
C3 C4 C5 C10 -57.5(11) . . . . ?
C4 C3 C8 C7 58.7(9) . . . . ?
C4 C5 C6 C7 -58.4(9) . . . . ?
C4 C5 C10 C1 56.3(10) . . . . ?
C5 C6 C7 C8 58.8(11) . . . . ?
C5 C6 C7 C9 -59.0(11) . . . . ?
C6 C5 C10 C1 -61.8(10) . . . . ?
C6 C7 C8 C3 -59.1(10) . . . . ?
C6 C7 C9 C1 61.3(11) . . . . ?
C8 C3 C4 C5 -61.1(10) . . . . ?
C8 C7 C9 C1 -57.9(10) . . . . ?
C9 C1 C2 C3 -54.3(9) . . . . ?
C9 C1 C10 C5 59.7(10) . . . . ?
C9 C7 C8 C3 58.5(9) . . . . ?
C10 C1 C2 C3 61.3(9) . . . . ?
C10 C1 C9 C7 -61.1(10) . . . . ?
C10 C5 C6 C7 61.5(11) . . . . ?
C11 P1 N1 N2 -104.8(6) . . . . ?
C11 P1 C1 C2 -41.3(8) . . . . ?
C11 P1 C1 C9 -165.5(6) . . . . ?
C11 P1 C1 C10 81.7(7) . . . . ?
C11 C12 C13 C14 -61.8(11) . . . . ?
C11 C12 C13 C18 60.2(12) . . . . ?
C12 C11 C19 C15 -56.5(10) . . . . ?
C12 C11 C20 C17 50.7(11) . . . . ?
C12 C13 C14 C15 62.2(11) . . . . ?
C12 C13 C18 C17 -60.7(11) . . . . ?
C13 C14 C15 C16 56.5(11) . . . . ?
C13 C14 C15 C19 -62.1(11) . . . . ?
C14 C13 C18 C17 58.8(12) . . . . ?
C14 C15 C16 C17 -59.9(12) . . . . ?
C14 C15 C19 C11 60.8(10) . . . . ?
C15 C16 C17 C18 58.2(12) . . . . ?
C15 C16 C17 C20 -60.6(12) . . . . ?
C16 C15 C19 C11 -58.2(11) . . . . ?
C16 C17 C18 C13 -56.3(12) . . . . ?
C16 C17 C20 C11 62.8(11) . . . . ?
C18 C13 C14 C15 -57.2(12) . . . . ?
C18 C17 C20 C11 -53.2(12) . . . . ?
C19 C11 C12 C13 57.7(11) . . . . ?
C19 C11 C20 C17 -62.8(11) . . . . ?
C19 C15 C16 C17 58.3(12) . . . . ?
C20 C11 C12 C13 -54.6(10) . . . . ?
C20 C11 C19 C15 58.6(10) . . . . ?
C20 C17 C18 C13 59.3(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 -0.0007 0.0002 -0.0084 0.1280 -0.0509
1.0001 0.0007 -0.0002 0.0084 -0.1280 0.0509
-0.0005 -1.0005 -0.0011 -0.1234 0.0085 0.0410
0.0005 1.0005 0.0011 0.1234 -0.0085 -0.0410
0.0002 0.0005 0.9998 0.0135 0.0114 0.0380
-0.0002 -0.0005 -0.9998 -0.0135 -0.0114 -0.0380
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 -0.199 0.098 0.250 608.9 147.3 '4 THF'
2 0.243 -0.098 0.750 608.9 147.3 '4 THF'
