#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:58:40 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263635 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127931.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_7127931
loop_
_publ_author_name
'Hierlmeier, Gabriele'
'Uttendorfer, Maria K.'
'Wolf, Robert'
_publ_section_title
;
 Di-tert-butyldiphosphatetrahedrane as a building block for
 phosphaalkenes and phosphirenes.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2356
_journal_page_last               2359
_journal_paper_doi               10.1039/d0cc07103j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C37 H54 N2 P2'
_chemical_formula_sum            'C37 H54 N2 P2'
_chemical_formula_weight         588.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8598(2)
_cell_length_b                   18.0388(3)
_cell_length_c                   17.3344(2)
_cell_measurement_reflns_used    11850
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.2320
_cell_measurement_theta_min      4.9050
_cell_volume                     3704.31(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_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_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -28.00   1.00    1.00    --  -41.42 -77.00 -90.00   85
  2  ω     37.00  86.00   1.00    1.00    --   41.42  37.00-180.00   49
  3  ω     -9.00  82.00   1.00    1.00    --   41.42 -99.00 120.00   91
  4  ω     52.00  99.00   1.00    4.00    --  106.46 -94.00 -30.00   47
  5  ω     30.00  69.00   1.00    4.00    --  106.46 -30.00-120.00   39
  6  ω     82.00 117.00   1.00    4.00    --  106.46  45.00  90.00   35
  7  ω     33.00  58.00   1.00    4.00    --  106.46 -30.00   0.00   25
  8  ω     52.00 108.00   1.00    4.00    --  106.46-125.00 120.00   56
  9  ω     34.00  68.00   1.00    4.00    --  106.46 -30.00 -90.00   34
 10  ω     37.00  73.00   1.00    4.00    --  106.46 -45.00  60.00   36
 11  ω     49.00  75.00   1.00    4.00    --  106.46 -45.00-150.00   26
 12  ω     84.00 116.00   1.00    4.00    --  106.46-125.00-180.00   32
 13  ω     30.00  55.00   1.00    4.00    --  106.46 -30.00 -60.00   25
 14  ω     74.00 147.00   1.00    4.00    --  106.46  77.00-150.00   73
 15  ω     32.00  59.00   1.00    4.00    --  106.46 -30.00 150.00   27
 16  ω    114.00 156.00   1.00    4.00    --  106.46  45.00   0.00   42
 17  ω     31.00 101.00   1.00    4.00    --  106.46 -94.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0480844000
_diffrn_orient_matrix_UB_12      0.0675685000
_diffrn_orient_matrix_UB_13      0.0448387000
_diffrn_orient_matrix_UB_21      0.0735434000
_diffrn_orient_matrix_UB_22      -0.0518236000
_diffrn_orient_matrix_UB_23      0.0520097000
_diffrn_orient_matrix_UB_31      0.0958611000
_diffrn_orient_matrix_UB_32      0.0059374000
_diffrn_orient_matrix_UB_33      -0.0566497000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.399
_diffrn_reflns_theta_min         3.538
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.21a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.702
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.279
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7280
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0363
_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)+(0.0509P)²+1.0787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6722
_reflns_number_total             7280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07103j2.cif
_cod_data_source_block           gh431a_2_mp
_cod_depositor_comments
'Adding full bibliography for 7127930--7127935.cif.'
_cod_original_cell_volume        3704.30(10)
_cod_database_code               7127931
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C37 H54 N2 P2'
_chemical_oxdiff_usercomment     'from n-hexane'
_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 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Restrained distances
 C4-C3 \\sim C4A-C3 \\sim C6A-C3 \\sim C6-C3 \\sim C5A-C3 \\sim C5-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6A \\sim C6 \\sim C4 \\sim C4A \\sim C5 \\sim C5A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Others
 Fixed Sof: C4(0.8) H4A(0.8) H4B(0.8) H4C(0.8) C5(0.8) H5A(0.8) H5B(0.8)
 H5C(0.8) C6(0.8) H6A(0.8) H6B(0.8) H6C(0.8) C6A(0.2) H6AA(0.2) H6AB(0.2)
 H6AC(0.2) C5A(0.2) H5AA(0.2) H5AB(0.2) H5AC(0.2) C4A(0.2) H4AA(0.2) H4AB(0.2)
 H4AC(0.2)
5.a Ternary CH refined with riding coordinates:
 C00I(H00I), C23(H23), C32(H32), C35(H35)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C18(H18), C13(H13), C17(H17), C28(H28), C30(H30), C29(H29)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C34(H34A,H34B,H34C), C10(H10A,H10B,H10C), C33(H33A,
 H33B,H33C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C36(H36A,H36B,
 H36C), C6(H6A,H6B,H6C), C37(H37A,H37B,H37C), C6A(H6AA,H6AB,H6AC), C5A(H5AA,
 H5AB,H5AC), C4A(H4AA,H4AB,H4AC)
;
_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 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.802
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
P2 P 0.30956(3) 0.26284(2) 0.70584(2) 0.02454(9) Uani 1 1 d . . . . .
P1 P 0.34843(3) 0.37398(2) 0.65894(2) 0.03066(10) Uani 1 1 d . . . . .
N2 N 0.29144(8) 0.51638(6) 0.69301(6) 0.0237(2) Uani 1 1 d . . . . .
N1 N 0.21018(9) 0.44404(6) 0.77323(6) 0.0246(2) Uani 1 1 d . . . . .
C15 C 0.31654(11) 0.55349(6) 0.55983(7) 0.0266(2) Uani 1 1 d . . . . .
C14 C 0.36346(10) 0.54219(6) 0.63427(7) 0.0243(2) Uani 1 1 d . . . . .
C11 C 0.27967(10) 0.44267(7) 0.71190(7) 0.0230(2) Uani 1 1 d . . . . .
C19 C 0.47727(11) 0.55487(7) 0.65501(7) 0.0275(3) Uani 1 1 d . . . . .
C26 C 0.17769(10) 0.38105(7) 0.81747(7) 0.0243(2) Uani 1 1 d . . . . .
C31 C 0.07731(10) 0.34497(7) 0.79633(7) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.42910(11) 0.21153(7) 0.66651(7) 0.0284(3) Uani 1 1 d . . . . .
C2 C 0.34084(11) 0.20761(7) 0.61966(7) 0.0286(3) Uani 1 1 d . . . . .
C12 C 0.23114(11) 0.56127(7) 0.74082(7) 0.0273(3) Uani 1 1 d . . . . .
H12 H 0.2265 0.6127 0.7390 0.033 Uiso 1 1 calc R . . . .
C16 C 0.38922(12) 0.57882(7) 0.50434(7) 0.0305(3) Uani 1 1 d . . . . .
H16 H 0.3613 0.5866 0.4540 0.037 Uiso 1 1 calc R . . . .
C18 C 0.54518(11) 0.58113(7) 0.59742(8) 0.0316(3) Uani 1 1 d . . . . .
H18 H 0.6209 0.5912 0.6093 0.038 Uiso 1 1 calc R . . . .
C13 C 0.18063(11) 0.51652(7) 0.79017(7) 0.0290(3) Uani 1 1 d . . . . .
H13 H 0.1340 0.5313 0.8290 0.035 Uiso 1 1 calc R . . . .
C27 C 0.24729(11) 0.36019(7) 0.88105(7) 0.0297(3) Uani 1 1 d . . . . .
C00I C 0.19165(12) 0.54225(8) 0.54077(8) 0.0322(3) Uani 1 1 d . . . . .
H00I H 0.1611 0.5124 0.5822 0.039 Uiso 1 1 calc R . . . .
C17 C 0.50176(12) 0.59238(7) 0.52315(8) 0.0323(3) Uani 1 1 d . . . . .
H17 H 0.5487 0.6093 0.4854 0.039 Uiso 1 1 calc R . . . .
C23 C 0.52527(11) 0.54173(8) 0.73650(8) 0.0348(3) Uani 1 1 d . . . . .
H23 H 0.4684 0.5147 0.7646 0.042 Uiso 1 1 calc R . . . .
C28 C 0.21510(13) 0.29772(8) 0.92187(8) 0.0360(3) Uani 1 1 d . . . . .
H28 H 0.2601 0.2815 0.9639 0.043 Uiso 1 1 calc R . . . .
C30 C 0.04883(12) 0.28327(8) 0.83961(8) 0.0344(3) Uani 1 1 d . . . . .
H30 H -0.0176 0.2577 0.8269 0.041 Uiso 1 1 calc R . . . .
C32 C 0.35375(13) 0.40261(9) 0.90485(8) 0.0397(3) Uani 1 1 d . . . . .
H32 H 0.3517 0.4496 0.8765 0.048 Uiso 1 1 calc R . . . .
C3 C 0.55175(12) 0.19466(8) 0.68447(9) 0.0386(3) Uani 1 1 d D . . . .
C29 C 0.11768(13) 0.25961(8) 0.90098(8) 0.0371(3) Uani 1 1 d . . . . .
H29 H 0.0983 0.2176 0.9285 0.045 Uiso 1 1 calc R . . . .
C35 C 0.00071(12) 0.37180(9) 0.72946(9) 0.0395(3) Uani 1 1 d . . . . .
H35 H 0.0351 0.4163 0.7084 0.047 Uiso 1 1 calc R . . . .
C7 C 0.28502(14) 0.18214(8) 0.54444(8) 0.0381(3) Uani 1 1 d . . . . .
C24 C 0.63206(14) 0.49436(10) 0.73774(10) 0.0481(4) Uani 1 1 d . . . . .
H24A H 0.6163 0.4485 0.7113 0.072 Uiso 1 1 calc GR . . . .
H24B H 0.6567 0.4843 0.7903 0.072 Uiso 1 1 calc GR . . . .
H24C H 0.6903 0.5205 0.7124 0.072 Uiso 1 1 calc GR . . . .
C21 C 0.13138(14) 0.61736(9) 0.53986(10) 0.0445(4) Uani 1 1 d . . . . .
H21A H 0.1429 0.6408 0.5893 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.0520 0.6101 0.5289 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.1614 0.6483 0.5007 0.067 Uiso 1 1 calc GR . . . .
C9 C 0.17190(15) 0.14630(10) 0.56165(9) 0.0482(4) Uani 1 1 d . . . . .
H9A H 0.1848 0.1045 0.5951 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.1346 0.1302 0.5142 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.1253 0.1818 0.5864 0.072 Uiso 1 1 calc GR . . . .
C25 C 0.54710(15) 0.61511(10) 0.77809(9) 0.0489(4) Uani 1 1 d . . . . .
H25A H 0.6041 0.6423 0.7526 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.5723 0.6057 0.8306 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.4787 0.6436 0.7773 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.16879(15) 0.50068(10) 0.46487(9) 0.0491(4) Uani 1 1 d . . . . .
H22A H 0.2017 0.5274 0.4236 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.0888 0.4965 0.4545 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.2015 0.4521 0.4688 0.074 Uiso 1 1 calc GR . . . .
C34 C 0.35906(16) 0.42113(11) 0.99099(10) 0.0529(4) Uani 1 1 d . . . . .
H34A H 0.2919 0.4473 1.0036 0.079 Uiso 1 1 calc GR . . . .
H34B H 0.4238 0.4517 1.0030 0.079 Uiso 1 1 calc GR . . . .
H34C H 0.3648 0.3761 1.0204 0.079 Uiso 1 1 calc GR . . . .
C10 C 0.35879(19) 0.12603(11) 0.50378(10) 0.0573(5) Uani 1 1 d . . . . .
H10A H 0.4289 0.1490 0.4918 0.086 Uiso 1 1 calc GR . . . .
H10B H 0.3202 0.1096 0.4569 0.086 Uiso 1 1 calc GR . . . .
H10C H 0.3735 0.0843 0.5371 0.086 Uiso 1 1 calc GR . . . .
C33 C 0.45832(14) 0.36123(13) 0.88246(10) 0.0574(5) Uani 1 1 d . . . . .
H33A H 0.4629 0.3148 0.9095 0.086 Uiso 1 1 calc GR . . . .
H33B H 0.5241 0.3904 0.8959 0.086 Uiso 1 1 calc GR . . . .
H33C H 0.4543 0.3523 0.8278 0.086 Uiso 1 1 calc GR . . . .
C8 C 0.2639(2) 0.24976(10) 0.49241(10) 0.0588(5) Uani 1 1 d . . . . .
H8A H 0.2188 0.2852 0.5185 0.088 Uiso 1 1 calc GR . . . .
H8B H 0.2248 0.2346 0.4453 0.088 Uiso 1 1 calc GR . . . .
H8C H 0.3348 0.2719 0.4809 0.088 Uiso 1 1 calc GR . . . .
C4 C 0.5923(4) 0.1343(2) 0.6302(3) 0.0522(11) Uani 0.8 1 d D U P A 1
H4A H 0.5463 0.0909 0.6347 0.078 Uiso 0.8 1 calc GR . P A 1
H4B H 0.6695 0.1222 0.6438 0.078 Uiso 0.8 1 calc GR . P A 1
H4C H 0.5865 0.1520 0.5779 0.078 Uiso 0.8 1 calc GR . P A 1
C5 C 0.5625(2) 0.16508(16) 0.76803(18) 0.0514(7) Uani 0.8 1 d D U P A 1
H5A H 0.5332 0.2012 0.8025 0.077 Uiso 0.8 1 calc GR . P A 1
H5B H 0.6405 0.1558 0.7820 0.077 Uiso 0.8 1 calc GR . P A 1
H5C H 0.5204 0.1198 0.7715 0.077 Uiso 0.8 1 calc GR . P A 1
C36 C -0.0110(2) 0.31579(15) 0.66557(11) 0.0839(8) Uani 1 1 d . . . . .
H36A H 0.0625 0.3025 0.6492 0.126 Uiso 1 1 calc GR . . . .
H36B H -0.0546 0.3366 0.6229 0.126 Uiso 1 1 calc GR . . . .
H36C H -0.0482 0.2724 0.6838 0.126 Uiso 1 1 calc GR . . . .
C6 C 0.6198(5) 0.2656(3) 0.6771(3) 0.0702(14) Uani 0.8 1 d D U P A 1
H6A H 0.6093 0.2847 0.6256 0.105 Uiso 0.8 1 calc GR . P A 1
H6B H 0.6984 0.2553 0.6879 0.105 Uiso 0.8 1 calc GR . P A 1
H6C H 0.5947 0.3017 0.7132 0.105 Uiso 0.8 1 calc GR . P A 1
C37 C -0.1134(2) 0.3930(2) 0.75571(15) 0.1016(11) Uani 1 1 d . . . . .
H37A H -0.1493 0.3503 0.7767 0.152 Uiso 1 1 calc GR . . . .
H37B H -0.1587 0.4116 0.7126 0.152 Uiso 1 1 calc GR . . . .
H37C H -0.1054 0.4308 0.7946 0.152 Uiso 1 1 calc GR . . . .
C6A C 0.615(2) 0.2561(11) 0.6426(11) 0.083(7) Uani 0.2 1 d D U P A 2
H6AA H 0.5973 0.2531 0.5881 0.125 Uiso 0.2 1 calc GR . P A 2
H6AB H 0.6951 0.2497 0.6521 0.125 Uiso 0.2 1 calc GR . P A 2
H6AC H 0.5931 0.3037 0.6615 0.125 Uiso 0.2 1 calc GR . P A 2
C5A C 0.5895(11) 0.2064(12) 0.7694(6) 0.091(5) Uani 0.2 1 d D U P A 2
H5AA H 0.5847 0.2582 0.7819 0.136 Uiso 0.2 1 calc GR . P A 2
H5AB H 0.6661 0.1900 0.7778 0.136 Uiso 0.2 1 calc GR . P A 2
H5AC H 0.5414 0.1786 0.8017 0.136 Uiso 0.2 1 calc GR . P A 2
C4A C 0.597(2) 0.1235(10) 0.6543(14) 0.089(9) Uani 0.2 1 d D U P A 2
H4AA H 0.5645 0.0826 0.6809 0.134 Uiso 0.2 1 calc GR . P A 2
H4AB H 0.6776 0.1226 0.6627 0.134 Uiso 0.2 1 calc GR . P A 2
H4AC H 0.5780 0.1196 0.6000 0.134 Uiso 0.2 1 calc GR . P A 2
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'
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
-6 1 -6 0.1236
-2 1 -11 0.2458
6 1 5 0.1234
-4 0 10 0.3805
-8 -1 2 0.2914
2 11 -2 0.2006
1 12 0 0.2064
-2 11 4 0.2645
6 -3 -8 0.2535
-1 -12 -1 0.1496
7 -1 5 0.1349
4 -1 9 0.1996
0 -12 0 0.1478
-2 -7 -8 0.1443
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
C1 P2 P1 98.09(4) . . ?
C2 P2 P1 97.92(4) . . ?
C2 P2 C1 41.03(6) . . ?
C11 P1 P2 109.55(4) . . ?
C11 N2 C14 123.45(10) . . ?
C11 N2 C12 111.20(10) . . ?
C12 N2 C14 125.24(10) . . ?
C11 N1 C26 125.81(10) . . ?
C11 N1 C13 110.29(10) . . ?
C13 N1 C26 123.79(10) . . ?
C14 C15 C16 116.86(12) . . ?
C14 C15 C00I 121.65(11) . . ?
C16 C15 C00I 121.43(12) . . ?
C15 C14 N2 118.55(11) . . ?
C15 C14 C19 123.45(11) . . ?
C19 C14 N2 117.99(11) . . ?
N2 C11 P1 119.96(8) . . ?
N1 C11 P1 136.30(9) . . ?
N1 C11 N2 103.73(10) . . ?
C14 C19 C23 121.93(11) . . ?
C18 C19 C14 117.02(12) . . ?
C18 C19 C23 121.05(12) . . ?
C31 C26 N1 118.58(11) . . ?
C31 C26 C27 123.24(11) . . ?
C27 C26 N1 118.15(11) . . ?
C26 C31 C30 117.30(12) . . ?
C26 C31 C35 121.73(12) . . ?
C30 C31 C35 120.97(12) . . ?
C2 C1 P2 69.39(8) . . ?
C2 C1 C3 149.67(13) . . ?
C3 C1 P2 140.83(10) . . ?
C1 C2 P2 69.58(8) . . ?
C1 C2 C7 150.24(13) . . ?
C7 C2 P2 140.14(11) . . ?
C13 C12 N2 106.85(11) . . ?
C17 C16 C15 121.06(12) . . ?
C17 C18 C19 121.03(13) . . ?
C12 C13 N1 107.92(10) . . ?
C26 C27 C32 122.13(12) . . ?
C28 C27 C26 116.91(12) . . ?
C28 C27 C32 120.96(12) . . ?
C15 C00I C21 109.55(11) . . ?
C15 C00I C22 112.66(12) . . ?
C22 C00I C21 111.20(13) . . ?
C18 C17 C16 120.57(11) . . ?
C19 C23 C24 112.03(12) . . ?
C19 C23 C25 110.66(12) . . ?
C25 C23 C24 110.93(13) . . ?
C29 C28 C27 121.09(13) . . ?
C29 C30 C31 120.89(13) . . ?
C27 C32 C34 111.79(13) . . ?
C33 C32 C27 111.29(14) . . ?
C33 C32 C34 111.22(14) . . ?
C1 C3 C4 110.2(2) . . ?
C1 C3 C5 107.47(15) . . ?
C1 C3 C6 108.9(3) . . ?
C1 C3 C6A 104.3(10) . . ?
C1 C3 C5A 114.0(5) . . ?
C4 C3 C5 108.5(2) . . ?
C6 C3 C4 111.3(3) . . ?
C6 C3 C5 110.4(3) . . ?
C5A C3 C6A 103.1(10) . . ?
C4A C3 C1 117.4(10) . . ?
C4A C3 C6A 105.1(15) . . ?
C4A C3 C5A 111.2(12) . . ?
C30 C29 C28 120.48(13) . . ?
C36 C35 C31 112.33(13) . . ?
C37 C35 C31 111.49(15) . . ?
C37 C35 C36 110.07(19) . . ?
C2 C7 C9 108.26(11) . . ?
C2 C7 C10 111.27(14) . . ?
C2 C7 C8 108.67(12) . . ?
C9 C7 C10 109.61(14) . . ?
C8 C7 C9 109.31(15) . . ?
C8 C7 C10 109.68(14) . . ?
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
P2 P1 2.2200(4) . ?
P2 C1 1.8502(13) . ?
P2 C2 1.8479(13) . ?
P1 C11 1.7647(12) . ?
N2 C14 1.4371(14) . ?
N2 C11 1.3780(15) . ?
N2 C12 1.3821(16) . ?
N1 C11 1.3759(15) . ?
N1 C26 1.4337(15) . ?
N1 C13 1.3885(16) . ?
C15 C14 1.3958(18) . ?
C15 C16 1.3983(17) . ?
C15 C00I 1.5158(19) . ?
C14 C19 1.3992(18) . ?
C19 C18 1.3949(18) . ?
C19 C23 1.5165(18) . ?
C26 C31 1.3907(18) . ?
C26 C27 1.3970(18) . ?
C31 C30 1.3927(18) . ?
C31 C35 1.5177(19) . ?
C1 C2 1.2960(19) . ?
C1 C3 1.5042(19) . ?
C2 C7 1.5060(19) . ?
C12 C13 1.3381(18) . ?
C16 C17 1.381(2) . ?
C18 C17 1.379(2) . ?
C27 C28 1.3935(19) . ?
C27 C32 1.5168(19) . ?
C00I C21 1.532(2) . ?
C00I C22 1.527(2) . ?
C23 C24 1.527(2) . ?
C23 C25 1.523(2) . ?
C28 C29 1.378(2) . ?
C30 C29 1.378(2) . ?
C32 C34 1.529(2) . ?
C32 C33 1.514(2) . ?
C3 C4 1.531(4) . ?
C3 C5 1.543(3) . ?
C3 C6 1.522(4) . ?
C3 C6A 1.541(14) . ?
C3 C5A 1.533(10) . ?
C3 C4A 1.495(13) . ?
C35 C36 1.501(3) . ?
C35 C37 1.498(3) . ?
C7 C9 1.531(2) . ?
C7 C10 1.531(2) . ?
C7 C8 1.531(2) . ?
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
-6.2169 0.9902 -6.1261 -0.5067 -0.8271 -0.2430
-2.0276 1.4502 -10.6062 -0.4751 -0.7759 0.4151
6.4938 1.4160 5.4270 0.6513 0.6865 0.3235
-3.6368 -0.2879 10.1495 0.2608 0.2753 -0.9253
-7.6050 -1.3499 1.6945 -0.3809 -0.4012 -0.8330
2.3166 11.0753 -1.5483 0.7903 -0.4841 0.3755
1.0814 11.5961 0.1213 0.8410 -0.5151 0.1656
-2.0431 10.5438 4.0333 0.7950 -0.4869 -0.3617
5.6447 -2.5044 -7.6460 -0.2406 0.1472 0.9594
-0.5024 -11.6509 -0.8790 -0.8508 0.5211 -0.0675
6.7294 -0.8506 4.9286 0.4871 0.7953 0.3608
4.2723 -1.3026 8.9645 0.5194 0.8479 -0.1060
-0.0350 -11.7148 0.0444 -0.7912 0.6068 -0.0754
-1.7701 -7.3614 -8.2256 -0.9513 -0.1765 0.2526
