#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:02:09 +0300 (Sun, 05 May 2024) $
#$Revision: 291588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/11/1571190.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_1571190
loop_
_publ_author_name
'Hierlmeier, Gabriele'
'Kutta, Roger Jan'
'Coburger, Peter'
'Stammler, Hans-Georg'
'Schwabedissen, Jan'
'Mitzel, Norbert W.'
'Dimitrova, Maria'
'Berger, Raphael J. F.'
'Nuernberger, Patrick'
'Wolf, Robert'
_publ_section_title
;
 Structure and photochemistry of
 di-tert-butyldiphosphatetrahedrane.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              5596
_journal_page_last               5603
_journal_paper_doi               10.1039/d4sc00936c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '3(C15 H23 N O2 P2), C6 H14'
_chemical_formula_sum            'C51 H83 N3 O6 P6'
_chemical_formula_weight         1020.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-02 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.2530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.79270(10)
_cell_length_b                   27.0421(3)
_cell_length_c                   26.5278(2)
_cell_measurement_reflns_used    28526
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7250
_cell_measurement_theta_min      2.3010
_cell_volume                     5556.97(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.991
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  99.00   0.50    0.70    --   62.52   0.00  90.00  148
  2  ω     48.00 118.00   0.50    0.70    --   75.28  15.00   0.00  140
  3  ω     33.00 103.00   0.50    0.70    --   62.52  15.00 -30.00  140
  4  ω     72.00  99.00   0.50    0.70    --   73.14 144.00 158.00   54
  5  ω     67.00  92.00   0.50    0.70    --   75.28 144.00 158.00   50
  6  ω     32.00  84.00   0.50    0.70    --   75.28-125.00 120.00  104
  7  ω     51.00  76.00   0.50    0.70    --   75.28-144.00 105.00   50
  8  ω     49.00  74.00   0.50    0.70    --   73.14-144.00 105.00   50
  9  ω     53.00  79.00   0.50    0.70    --   62.52-144.00 105.00   52
 10  ω     80.00 105.00   0.50    0.70    --   75.28-127.00 -85.00   50
 11  ω     43.00  92.00   0.50    0.70    --   62.52-127.00 -85.00   98
 12  ω     35.00  70.00   0.50    0.70    --   75.28-127.00 -85.00   70
 13  ω     42.00  67.00   0.50    0.70    --   73.14-127.00 -85.00   50
 14  ω     33.00  87.00   0.50    0.70    --   73.14-125.00 -60.00  108
 15  ω     43.00  91.00   0.50    0.70    --   62.52-125.00 -30.00   96
 16  ω     39.00  65.00   0.50    0.70    --   75.28-125.00 -30.00   52
 17  ω     76.00 104.00   0.50    0.70    --   75.28-125.00 -30.00   56
 18  ω     36.00 104.00   0.50    0.70    --   75.28-125.00  30.00  136
 19  ω     30.00  91.00   0.50    0.70    --   62.52-125.00  30.00  122
 20  ω   -107.00 -36.00   0.50    0.70    --  -70.22   0.00  30.00  142
 21  ω    -88.00 -63.00   0.50    0.70    --  -63.96 144.00 158.00   50
 22  ω    -94.00 -69.00   0.50    0.70    --  -70.22 144.00 158.00   50
 23  ω    -94.00 -47.00   0.50    0.70    --  -70.22 125.00  90.00   94
 24  ω    -99.00 -32.00   0.50    0.70    --  -70.22 127.00 -10.00  134
 25  ω    -81.00 -56.00   0.50    0.70    --  -63.96 127.00 -10.00   50
 26  ω   -110.00 -61.00   0.50    0.70    --  -70.22-144.00 105.00   98
;
_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      -0.0022992000
_diffrn_orient_matrix_UB_12      -0.0380980000
_diffrn_orient_matrix_UB_13      -0.0432822000
_diffrn_orient_matrix_UB_21      -0.0167482000
_diffrn_orient_matrix_UB_22      0.0422263000
_diffrn_orient_matrix_UB_23      -0.0391812000
_diffrn_orient_matrix_UB_31      0.1981534000
_diffrn_orient_matrix_UB_32      0.0030797000
_diffrn_orient_matrix_UB_33      0.0025662000
_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  0.0214
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50947
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.173
_diffrn_reflns_theta_min         2.340
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.81a (Rigaku Oxford Diffraction, 2020)
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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0390
_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)+(0.0496P)²+4.4967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9786
_reflns_number_total             10640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00936c3.cif
_cod_data_source_block           gh576'_mc_smallcell
_cod_depositor_comments
'Adding full bibliography for 1571189--1571190.cif.'
_cod_database_code               1571190
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C17 H27.7 N O2 P2'
_chemical_oxdiff_usercomment     'crystals 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 99.16
_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:
 C27(H27), C26(H26), C11(H11), C41(H41), C42(H42), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C47(H47A,H47B), C48(H48A,H48B)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C45(H45A,H45B,H45C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C),
 C30(H30A,H30B,H30C), C25(H25A,H25B,H25C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C),
  C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C4(H4A,H4B,H4C), C24(H24A,H24B,
 H24C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C34(H34A,
 H34B,H34C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C),
 C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C46(H46A,H46B,H46C), C51(H51A,H51B,
 H51C)
;
_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 1.478
_oxdiff_exptl_absorpt_empirical_full_min 0.769
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
P3 P 0.40883(5) 0.47946(2) 0.10321(2) 0.01886(10) Uani 1 1 d . . . . .
P2 P 0.56500(5) 0.47892(2) 0.37347(2) 0.01847(10) Uani 1 1 d . . . . .
P4 P 0.40643(5) 0.39942(2) 0.08049(2) 0.01983(10) Uani 1 1 d . . . . .
P6 P 1.00096(5) 0.19453(2) 0.30068(2) 0.01969(10) Uani 1 1 d . . . . .
P1 P 0.60803(5) 0.55408(2) 0.40830(2) 0.01940(10) Uani 1 1 d . . . . .
P5 P 0.99639(6) 0.27708(2) 0.29897(2) 0.02144(11) Uani 1 1 d . . . . .
O2 O 0.72522(16) 0.47945(5) 0.25997(5) 0.0231(3) Uani 1 1 d . . . . .
O3 O 0.24408(16) 0.49164(5) 0.21774(5) 0.0245(3) Uani 1 1 d . . . . .
O1 O 0.76530(17) 0.63557(5) 0.32496(5) 0.0274(3) Uani 1 1 d . . . . .
O4 O 0.24760(17) 0.32909(5) 0.17275(5) 0.0283(3) Uani 1 1 d . . . . .
O6 O 0.75848(16) 0.14777(5) 0.19177(5) 0.0273(3) Uani 1 1 d . . . . .
O5 O 0.74384(17) 0.31572(5) 0.18693(6) 0.0316(3) Uani 1 1 d . . . . .
N1 N 0.77900(18) 0.55903(6) 0.28789(5) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.20889(18) 0.40921(6) 0.19816(5) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.71080(19) 0.23160(5) 0.18805(6) 0.0207(3) Uani 1 1 d . . . . .
C44 C 0.8074(2) 0.18972(7) 0.20143(6) 0.0195(4) Uani 1 1 d . . . . .
C28 C 0.2919(2) 0.45476(7) 0.19760(6) 0.0191(3) Uani 1 1 d . . . . .
C13 C 0.7078(2) 0.59419(7) 0.31750(7) 0.0202(4) Uani 1 1 d . . . . .
C14 C 0.6864(2) 0.51509(7) 0.28398(6) 0.0190(3) Uani 1 1 d . . . . .
C17 C 0.6248(2) 0.42094(7) 0.06967(6) 0.0185(3) Uani 1 1 d . . . . .
C29 C 0.2935(2) 0.37189(7) 0.17469(7) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.3842(2) 0.53921(7) 0.41930(6) 0.0179(3) Uani 1 1 d . . . . .
C16 C 0.6279(2) 0.46902(7) 0.08508(6) 0.0184(3) Uani 1 1 d . . . . .
C27 C 0.4463(2) 0.39433(7) 0.15284(6) 0.0192(3) Uani 1 1 d . . . . .
H27 H 0.557369 0.377282 0.164629 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3581(2) 0.49333(7) 0.39868(6) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.2826(2) 0.57605(7) 0.44853(7) 0.0204(4) Uani 1 1 d . . . . .
C26 C 0.4460(2) 0.44880(6) 0.16826(6) 0.0186(3) Uani 1 1 d . . . . .
H26 H 0.556590 0.459317 0.188025 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5544(2) 0.57159(7) 0.33837(7) 0.0192(3) Uani 1 1 d . . . . .
H11 H 0.447567 0.592155 0.331946 0.023 Uiso 1 1 calc R U . . .
C41 C 0.9715(2) 0.26228(6) 0.22745(7) 0.0202(4) Uani 1 1 d . . . . .
H41 H 1.069139 0.276157 0.210375 0.024 Uiso 1 1 calc R U . . .
C43 C 0.8001(2) 0.27513(7) 0.19926(7) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.2081(2) 0.45624(7) 0.39336(7) 0.0213(4) Uani 1 1 d . . . . .
C42 C 0.9761(2) 0.20600(6) 0.22868(6) 0.0185(3) Uani 1 1 d . . . . .
H42 H 1.076210 0.192590 0.212419 0.022 Uiso 1 1 calc R U . . .
C15 C 0.9325(2) 0.56837(7) 0.26229(7) 0.0239(4) Uani 1 1 d . . . . .
H15A H 0.903045 0.590810 0.233644 0.036 Uiso 1 1 calc R U . . .
H15B H 0.975287 0.537069 0.249853 0.036 Uiso 1 1 calc R U . . .
H15C H 1.022103 0.583486 0.286186 0.036 Uiso 1 1 calc R U . . .
C18 C 0.7536(2) 0.51287(7) 0.08692(7) 0.0213(4) Uani 1 1 d . . . . .
C22 C 0.7519(2) 0.38675(7) 0.04590(7) 0.0228(4) Uani 1 1 d . . . . .
C12 C 0.5347(2) 0.52023(6) 0.31477(6) 0.0183(3) Uani 1 1 d . . . . .
H12 H 0.420801 0.515248 0.294135 0.022 Uiso 1 1 calc R U . . .
C32 C 0.7821(2) 0.20981(7) 0.31594(6) 0.0199(4) Uani 1 1 d . . . . .
C45 C 0.5393(2) 0.23052(7) 0.15953(8) 0.0290(4) Uani 1 1 d . . . . .
H45A H 0.550721 0.231836 0.123129 0.043 Uiso 1 1 calc R U . . .
H45B H 0.472314 0.259046 0.169053 0.043 Uiso 1 1 calc R U . . .
H45C H 0.480028 0.199940 0.167300 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7805(2) 0.26036(7) 0.31562(7) 0.0217(4) Uani 1 1 d . . . . .
C5 C 0.3063(3) 0.56154(8) 0.50472(7) 0.0280(4) Uani 1 1 d . . . . .
H5A H 0.253150 0.529178 0.508989 0.042 Uiso 1 1 calc R U . . .
H5B H 0.251120 0.586336 0.524544 0.042 Uiso 1 1 calc R U . . .
H5C H 0.429757 0.559826 0.516548 0.042 Uiso 1 1 calc R U . . .
C9 C 0.0668(2) 0.47410(8) 0.35238(8) 0.0287(4) Uani 1 1 d . . . . .
H9A H 0.019900 0.505641 0.362839 0.043 Uiso 1 1 calc R U . . .
H9B H -0.025859 0.449464 0.347906 0.043 Uiso 1 1 calc R U . . .
H9C H 0.116354 0.478555 0.320278 0.043 Uiso 1 1 calc R U . . .
C30 C 0.0547(2) 0.40089(7) 0.22382(7) 0.0259(4) Uani 1 1 d . . . . .
H30A H 0.087886 0.385756 0.257023 0.039 Uiso 1 1 calc R U . . .
H30B H -0.024278 0.378793 0.203273 0.039 Uiso 1 1 calc R U . . .
H30C H -0.002784 0.432554 0.228383 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6569(2) 0.16894(7) 0.32938(7) 0.0262(4) Uani 1 1 d . . . . .
C25 C 0.8130(3) 0.41057(8) -0.00170(8) 0.0332(5) Uani 1 1 d . . . . .
H25A H 0.712633 0.418318 -0.025984 0.050 Uiso 1 1 calc R U . . .
H25B H 0.888707 0.387512 -0.017250 0.050 Uiso 1 1 calc R U . . .
H25C H 0.876406 0.441051 0.007809 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2729(2) 0.40634(7) 0.37570(8) 0.0305(4) Uani 1 1 d . . . . .
H10A H 0.321378 0.410670 0.343412 0.046 Uiso 1 1 calc R U . . .
H10B H 0.176536 0.382900 0.371167 0.046 Uiso 1 1 calc R U . . .
H10C H 0.362258 0.393522 0.401211 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3589(3) 0.62795(7) 0.44387(8) 0.0309(4) Uani 1 1 d . . . . .
H6A H 0.480712 0.627784 0.457793 0.046 Uiso 1 1 calc R U . . .
H6B H 0.295302 0.651589 0.462777 0.046 Uiso 1 1 calc R U . . .
H6C H 0.349562 0.637614 0.408074 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7208(3) 0.54097(8) 0.03649(8) 0.0298(4) Uani 1 1 d . . . . .
H20A H 0.748909 0.519590 0.008716 0.045 Uiso 1 1 calc R U . . .
H20B H 0.793430 0.570617 0.037793 0.045 Uiso 1 1 calc R U . . .
H20C H 0.598986 0.550638 0.030771 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6585(2) 0.30127(8) 0.33045(8) 0.0284(4) Uani 1 1 d . . . . .
C19 C 0.7135(3) 0.54773(8) 0.12987(8) 0.0333(5) Uani 1 1 d . . . . .
H19A H 0.592060 0.557778 0.124509 0.050 Uiso 1 1 calc R U . . .
H19B H 0.787342 0.577077 0.130030 0.050 Uiso 1 1 calc R U . . .
H19C H 0.735574 0.530561 0.162467 0.050 Uiso 1 1 calc R U . . .
C4 C 0.0905(2) 0.57950(8) 0.42918(8) 0.0298(4) Uani 1 1 d . . . . .
H4A H 0.077797 0.588872 0.393283 0.045 Uiso 1 1 calc R U . . .
H4B H 0.035380 0.604482 0.448783 0.045 Uiso 1 1 calc R U . . .
H4C H 0.035529 0.547340 0.433094 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6607(3) 0.33817(8) 0.02975(8) 0.0337(5) Uani 1 1 d . . . . .
H24A H 0.620700 0.322125 0.059456 0.051 Uiso 1 1 calc R U . . .
H24B H 0.741505 0.316250 0.014751 0.051 Uiso 1 1 calc R U . . .
H24C H 0.561684 0.345078 0.004701 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9447(2) 0.49948(8) 0.09693(9) 0.0335(5) Uani 1 1 d . . . . .
H21A H 0.965001 0.481015 0.128806 0.050 Uiso 1 1 calc R U . . .
H21B H 1.014050 0.529790 0.099360 0.050 Uiso 1 1 calc R U . . .
H21C H 0.977691 0.479043 0.069033 0.050 Uiso 1 1 calc R U . . .
C23 C 0.9071(2) 0.37337(8) 0.08447(8) 0.0299(4) Uani 1 1 d . . . . .
H23A H 0.969851 0.403562 0.095538 0.045 Uiso 1 1 calc R U . . .
H23B H 0.984332 0.351023 0.068562 0.045 Uiso 1 1 calc R U . . .
H23C H 0.866015 0.357011 0.113852 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1333(3) 0.44725(8) 0.44385(8) 0.0306(4) Uani 1 1 d . . . . .
H8A H 0.225182 0.435865 0.469362 0.046 Uiso 1 1 calc R U . . .
H8B H 0.042625 0.422032 0.439053 0.046 Uiso 1 1 calc R U . . .
H8C H 0.084262 0.478116 0.455317 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7035(3) 0.35028(8) 0.30601(11) 0.0474(6) Uani 1 1 d . . . . .
H34A H 0.824179 0.358703 0.316840 0.071 Uiso 1 1 calc R U . . .
H34B H 0.628206 0.376490 0.316549 0.071 Uiso 1 1 calc R U . . .
H34C H 0.686771 0.346975 0.269010 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4964(3) 0.16649(9) 0.29049(10) 0.0418(5) Uani 1 1 d . . . . .
H38A H 0.441678 0.199145 0.287366 0.063 Uiso 1 1 calc R U . . .
H38B H 0.414618 0.142415 0.301751 0.063 Uiso 1 1 calc R U . . .
H38C H 0.530217 0.156357 0.257513 0.063 Uiso 1 1 calc R U . . .
C39 C 0.7475(3) 0.11887(8) 0.32854(11) 0.0454(6) Uani 1 1 d . . . . .
H39A H 0.780408 0.112641 0.294492 0.068 Uiso 1 1 calc R U . . .
H39B H 0.669155 0.092767 0.337553 0.068 Uiso 1 1 calc R U . . .
H39C H 0.851156 0.119113 0.353050 0.068 Uiso 1 1 calc R U . . .
C36 C 0.6952(3) 0.30949(10) 0.38846(10) 0.0495(6) Uani 1 1 d . . . . .
H36A H 0.662242 0.279842 0.406343 0.074 Uiso 1 1 calc R U . . .
H36B H 0.628071 0.337820 0.398414 0.074 Uiso 1 1 calc R U . . .
H36C H 0.818531 0.316010 0.397303 0.074 Uiso 1 1 calc R U . . .
C35 C 0.4692(3) 0.29140(9) 0.31533(11) 0.0448(6) Uani 1 1 d . . . . .
H35A H 0.448447 0.287705 0.278420 0.067 Uiso 1 1 calc R U . . .
H35B H 0.400894 0.319146 0.326085 0.067 Uiso 1 1 calc R U . . .
H35C H 0.435312 0.260960 0.331678 0.067 Uiso 1 1 calc R U . . .
C40 C 0.6047(4) 0.17702(10) 0.38274(9) 0.0478(6) Uani 1 1 d . . . . .
H40A H 0.708441 0.178456 0.407142 0.072 Uiso 1 1 calc R U . . .
H40B H 0.531286 0.149610 0.391547 0.072 Uiso 1 1 calc R U . . .
H40C H 0.540884 0.208181 0.383691 0.072 Uiso 1 1 calc R U . . .
C49 C 0.7645(3) 0.73455(11) 0.47141(10) 0.0482(6) Uani 1 1 d . . . . .
H49A H 0.690317 0.711365 0.449924 0.058 Uiso 1 1 calc R U . . .
H49B H 0.733856 0.768526 0.459787 0.058 Uiso 1 1 calc R U . . .
C50 C 0.9509(3) 0.72486(9) 0.46361(9) 0.0445(6) Uani 1 1 d . . . . .
H50A H 0.984951 0.691887 0.477499 0.053 Uiso 1 1 calc R U . . .
H50B H 1.024979 0.749825 0.482626 0.053 Uiso 1 1 calc R U . . .
C47 C 0.8333(3) 0.76039(11) 0.56476(9) 0.0476(6) Uani 1 1 d . . . . .
H47A H 0.797123 0.754122 0.598814 0.057 Uiso 1 1 calc R U . . .
H47B H 0.955288 0.749900 0.565465 0.057 Uiso 1 1 calc R U . . .
C46 C 0.8226(3) 0.81474(11) 0.55444(9) 0.0493(6) Uani 1 1 d . . . . .
H46A H 0.866148 0.821747 0.521889 0.074 Uiso 1 1 calc R U . . .
H46B H 0.892478 0.832563 0.581541 0.074 Uiso 1 1 calc R U . . .
H46C H 0.702137 0.825532 0.553120 0.074 Uiso 1 1 calc R U . . .
C51 C 0.9815(4) 0.72676(10) 0.40762(10) 0.0517(7) Uani 1 1 d . . . . .
H51A H 0.919534 0.699493 0.389380 0.078 Uiso 1 1 calc R U . . .
H51B H 1.105327 0.723690 0.404680 0.078 Uiso 1 1 calc R U . . .
H51C H 0.939270 0.758331 0.392959 0.078 Uiso 1 1 calc R U . . .
C48 C 0.7246(4) 0.72898(12) 0.52668(11) 0.0593(8) Uani 1 1 d . . . . .
H48A H 0.601678 0.737377 0.528347 0.071 Uiso 1 1 calc R U . . .
H48B H 0.740361 0.693861 0.536670 0.071 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'
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
0 1 0 0.0198
2 2 -1 0.1245
-2 1 1 0.1488
0 -1 0 0.0434
2 0 -2 0.1238
-1 0 2 0.1296
0 0 1 0.0650
0 0 -1 0.0531
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
C16 P3 P4 76.33(6) . . ?
C16 P3 C26 96.64(7) . . ?
C26 P3 P4 79.63(6) . . ?
C2 P2 P1 75.98(6) . . ?
C2 P2 C12 97.82(7) . . ?
C12 P2 P1 78.78(6) . . ?
C17 P4 P3 75.98(6) . . ?
C17 P4 C27 97.26(7) . . ?
C27 P4 P3 78.74(6) . . ?
C42 P6 P5 79.57(6) . . ?
C32 P6 P5 76.53(6) . . ?
C32 P6 C42 100.74(8) . . ?
C1 P1 P2 76.46(6) . . ?
C1 P1 C11 95.54(7) . . ?
C11 P1 P2 79.52(6) . . ?
C41 P5 P6 79.17(6) . . ?
C31 P5 P6 76.27(6) . . ?
C31 P5 C41 100.86(8) . . ?
C13 N1 C14 113.10(14) . . ?
C13 N1 C15 122.90(15) . . ?
C14 N1 C15 123.97(15) . . ?
C28 N2 C30 123.22(15) . . ?
C29 N2 C28 113.20(14) . . ?
C29 N2 C30 123.46(15) . . ?
C44 N3 C45 123.83(15) . . ?
C43 N3 C44 113.21(15) . . ?
C43 N3 C45 122.57(15) . . ?
O6 C44 N3 124.06(16) . . ?
O6 C44 C42 128.02(16) . . ?
N3 C44 C42 107.92(15) . . ?
O3 C28 N2 123.98(16) . . ?
O3 C28 C26 128.09(16) . . ?
N2 C28 C26 107.93(14) . . ?
O1 C13 N1 124.14(16) . . ?
O1 C13 C11 127.58(16) . . ?
N1 C13 C11 108.28(15) . . ?
O2 C14 N1 124.22(16) . . ?
O2 C14 C12 127.64(16) . . ?
N1 C14 C12 108.13(14) . . ?
C16 C17 P4 103.91(12) . . ?
C16 C17 C22 134.81(16) . . ?
C22 C17 P4 121.23(13) . . ?
O4 C29 N2 124.11(16) . . ?
O4 C29 C27 127.62(16) . . ?
N2 C29 C27 108.26(15) . . ?
C2 C1 P1 103.74(12) . . ?
C2 C1 C3 137.03(15) . . ?
C3 C1 P1 119.16(13) . . ?
C17 C16 P3 103.72(12) . . ?
C17 C16 C18 137.50(15) . . ?
C18 C16 P3 118.60(13) . . ?
P4 C27 H27 112.8 . . ?
C29 C27 P4 111.42(12) . . ?
C29 C27 H27 112.8 . . ?
C29 C27 C26 105.09(14) . . ?
C26 C27 P4 101.19(11) . . ?
C26 C27 H27 112.8 . . ?
C1 C2 P2 103.81(12) . . ?
C1 C2 C7 135.30(15) . . ?
C7 C2 P2 120.89(13) . . ?
C1 C3 C6 109.12(14) . . ?
C5 C3 C1 108.13(14) . . ?
C5 C3 C6 107.81(16) . . ?
C4 C3 C1 114.16(15) . . ?
C4 C3 C5 110.56(15) . . ?
C4 C3 C6 106.89(16) . . ?
P3 C26 H26 112.8 . . ?
C28 C26 P3 111.66(12) . . ?
C28 C26 C27 105.40(14) . . ?
C28 C26 H26 112.8 . . ?
C27 C26 P3 100.43(11) . . ?
C27 C26 H26 112.8 . . ?
P1 C11 H11 113.1 . . ?
C13 C11 P1 111.04(12) . . ?
C13 C11 H11 113.1 . . ?
C13 C11 C12 105.53(14) . . ?
C12 C11 P1 100.03(11) . . ?
C12 C11 H11 113.1 . . ?
P5 C41 H41 111.6 . . ?
C43 C41 P5 115.56(12) . . ?
C43 C41 H41 111.6 . . ?
C43 C41 C42 105.07(14) . . ?
C42 C41 P5 100.76(11) . . ?
C42 C41 H41 111.6 . . ?
O5 C43 N3 123.58(17) . . ?
O5 C43 C41 128.35(17) . . ?
N3 C43 C41 108.07(15) . . ?
C2 C7 C9 109.82(15) . . ?
C2 C7 C8 112.37(15) . . ?
C10 C7 C2 109.29(14) . . ?
C10 C7 C9 107.14(16) . . ?
C10 C7 C8 107.23(16) . . ?
C8 C7 C9 110.81(15) . . ?
P6 C42 H42 111.8 . . ?
C44 C42 P6 114.88(12) . . ?
C44 C42 C41 105.47(14) . . ?
C44 C42 H42 111.8 . . ?
C41 C42 P6 100.49(11) . . ?
C41 C42 H42 111.8 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C18 C20 108.03(14) . . ?
C16 C18 C19 108.48(14) . . ?
C20 C18 C19 108.33(16) . . ?
C21 C18 C16 115.39(15) . . ?
C21 C18 C20 109.59(16) . . ?
C21 C18 C19 106.82(16) . . ?
C17 C22 C23 111.27(15) . . ?
C25 C22 C17 110.80(15) . . ?
C25 C22 C23 110.68(16) . . ?
C24 C22 C17 109.26(15) . . ?
C24 C22 C25 107.75(16) . . ?
C24 C22 C23 106.93(16) . . ?
P2 C12 H12 113.0 . . ?
C14 C12 P2 110.59(12) . . ?
C14 C12 C11 104.82(14) . . ?
C14 C12 H12 113.0 . . ?
C11 C12 P2 101.54(11) . . ?
C11 C12 H12 113.0 . . ?
C31 C32 P6 103.36(12) . . ?
C31 C32 C37 135.44(16) . . ?
C37 C32 P6 120.97(13) . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C31 P5 103.82(12) . . ?
C32 C31 C33 136.34(16) . . ?
C33 C31 P5 119.42(14) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C38 C37 C32 111.47(16) . . ?
C39 C37 C32 109.05(15) . . ?
C39 C37 C38 107.25(19) . . ?
C39 C37 C40 108.04(19) . . ?
C40 C37 C32 110.50(17) . . ?
C40 C37 C38 110.41(18) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 C33 C36 107.75(17) . . ?
C34 C33 C31 109.74(16) . . ?
C34 C33 C36 105.7(2) . . ?
C35 C33 C31 114.74(17) . . ?
C35 C33 C34 107.59(19) . . ?
C35 C33 C36 110.99(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C50 C49 C48 114.2(2) . . ?
C48 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
C49 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
C49 C50 C51 112.4(2) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H47A C47 H47B 107.6 . . ?
C46 C47 H47A 108.6 . . ?
C46 C47 H47B 108.6 . . ?
C46 C47 C48 114.5(2) . . ?
C48 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C47 C48 C49 115.2(2) . . ?
C47 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
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
P3 P4 2.2462(7) . ?
P3 C16 1.8453(17) . ?
P3 C26 1.9080(18) . ?
P2 P1 2.2428(6) . ?
P2 C2 1.8529(17) . ?
P2 C12 1.9102(17) . ?
P4 C17 1.8502(17) . ?
P4 C27 1.9154(18) . ?
P6 P5 2.2330(7) . ?
P6 C42 1.9239(18) . ?
P6 C32 1.8419(17) . ?
P1 C1 1.8440(17) . ?
P1 C11 1.9161(18) . ?
P5 C41 1.9282(19) . ?
P5 C31 1.8415(18) . ?
O2 C14 1.212(2) . ?
O3 C28 1.209(2) . ?
O1 C13 1.214(2) . ?
O4 C29 1.211(2) . ?
O6 C44 1.215(2) . ?
O5 C43 1.214(2) . ?
N1 C13 1.387(2) . ?
N1 C14 1.388(2) . ?
N1 C15 1.460(2) . ?
N2 C28 1.392(2) . ?
N2 C29 1.389(2) . ?
N2 C30 1.461(2) . ?
N3 C44 1.385(2) . ?
N3 C43 1.383(2) . ?
N3 C45 1.462(2) . ?
C44 C42 1.495(2) . ?
C28 C26 1.509(2) . ?
C13 C11 1.501(2) . ?
C14 C12 1.514(2) . ?
C17 C16 1.363(3) . ?
C17 C22 1.539(2) . ?
C29 C27 1.508(2) . ?
C1 C2 1.362(3) . ?
C1 C3 1.534(2) . ?
C16 C18 1.535(2) . ?
C27 H27 1.0000 . ?
C27 C26 1.529(2) . ?
C2 C7 1.535(2) . ?
C3 C5 1.533(2) . ?
C3 C6 1.534(3) . ?
C3 C4 1.532(2) . ?
C26 H26 1.0000 . ?
C11 H11 1.0000 . ?
C11 C12 1.524(2) . ?
C41 H41 1.0000 . ?
C41 C43 1.499(2) . ?
C41 C42 1.523(2) . ?
C7 C9 1.538(3) . ?
C7 C10 1.532(3) . ?
C7 C8 1.537(2) . ?
C42 H42 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 C20 1.536(2) . ?
C18 C19 1.537(3) . ?
C18 C21 1.528(2) . ?
C22 C25 1.538(3) . ?
C22 C24 1.532(3) . ?
C22 C23 1.540(3) . ?
C12 H12 1.0000 . ?
C32 C31 1.367(3) . ?
C32 C37 1.542(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C31 C33 1.537(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 C38 1.534(3) . ?
C37 C39 1.528(3) . ?
C37 C40 1.531(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C33 C34 1.533(3) . ?
C33 C36 1.550(3) . ?
C33 C35 1.510(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.512(4) . ?
C49 C48 1.539(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.531(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.496(4) . ?
C47 C48 1.508(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 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
P3 P4 C17 C16 1.97(10) . . . . ?
P3 P4 C17 C22 -175.70(14) . . . . ?
P3 C16 C18 C20 -85.34(16) . . . . ?
P3 C16 C18 C19 31.88(19) . . . . ?
P3 C16 C18 C21 151.64(14) . . . . ?
P2 P1 C1 C2 0.63(10) . . . . ?
P2 P1 C1 C3 178.11(13) . . . . ?
P2 C2 C7 C9 -105.87(16) . . . . ?
P2 C2 C7 C10 11.4(2) . . . . ?
P2 C2 C7 C8 130.30(15) . . . . ?
P4 P3 C16 C17 1.97(10) . . . . ?
P4 P3 C16 C18 177.92(13) . . . . ?
P4 C17 C16 P3 -2.40(12) . . . . ?
P4 C17 C16 C18 -177.13(18) . . . . ?
P4 C17 C22 C25 123.98(16) . . . . ?
P4 C17 C22 C24 5.4(2) . . . . ?
P4 C17 C22 C23 -112.43(16) . . . . ?
P4 C27 C26 P3 -0.68(11) . . . . ?
P4 C27 C26 C28 115.42(12) . . . . ?
P6 P5 C31 C32 -0.87(11) . . . . ?
P6 P5 C31 C33 172.88(15) . . . . ?
P6 C32 C31 P5 1.06(13) . . . . ?
P6 C32 C31 C33 -171.0(2) . . . . ?
P6 C32 C37 C38 -116.89(17) . . . . ?
P6 C32 C37 C39 1.3(2) . . . . ?
P6 C32 C37 C40 119.94(17) . . . . ?
P1 P2 C2 C1 0.63(10) . . . . ?
P1 P2 C2 C7 -179.25(14) . . . . ?
P1 C1 C2 P2 -0.76(12) . . . . ?
P1 C1 C2 C7 179.09(17) . . . . ?
P1 C1 C3 C5 -92.93(16) . . . . ?
P1 C1 C3 C6 24.08(19) . . . . ?
P1 C1 C3 C4 143.58(14) . . . . ?
P1 C11 C12 P2 3.34(11) . . . . ?
P1 C11 C12 C14 -111.84(12) . . . . ?
P5 P6 C32 C31 -0.87(11) . . . . ?
P5 P6 C32 C37 -176.24(15) . . . . ?
P5 C41 C43 O5 74.0(2) . . . . ?
P5 C41 C43 N3 -106.86(15) . . . . ?
P5 C41 C42 P6 0.49(10) . . . . ?
P5 C41 C42 C44 120.18(12) . . . . ?
P5 C31 C33 C34 26.1(2) . . . . ?
P5 C31 C33 C36 -88.52(19) . . . . ?
P5 C31 C33 C35 147.32(17) . . . . ?
O2 C14 C12 P2 68.9(2) . . . . ?
O2 C14 C12 C11 177.56(17) . . . . ?
O3 C28 C26 P3 -73.3(2) . . . . ?
O3 C28 C26 C27 178.54(17) . . . . ?
O1 C13 C11 P1 -75.4(2) . . . . ?
O1 C13 C11 C12 177.13(18) . . . . ?
O4 C29 C27 P4 73.3(2) . . . . ?
O4 C29 C27 C26 -177.92(18) . . . . ?
O6 C44 C42 P6 -73.3(2) . . . . ?
O6 C44 C42 C41 176.99(17) . . . . ?
N1 C13 C11 P1 103.56(14) . . . . ?
N1 C13 C11 C12 -3.93(18) . . . . ?
N1 C14 C12 P2 -110.61(13) . . . . ?
N1 C14 C12 C11 -1.92(18) . . . . ?
N2 C28 C26 P3 106.80(14) . . . . ?
N2 C28 C26 C27 -1.35(18) . . . . ?
N2 C29 C27 P4 -106.38(14) . . . . ?
N2 C29 C27 C26 2.39(18) . . . . ?
N3 C44 C42 P6 106.83(14) . . . . ?
N3 C44 C42 C41 -2.84(18) . . . . ?
C44 N3 C43 O5 173.85(17) . . . . ?
C44 N3 C43 C41 -5.4(2) . . . . ?
C28 N2 C29 O4 176.80(17) . . . . ?
C28 N2 C29 C27 -3.5(2) . . . . ?
C13 N1 C14 O2 179.92(16) . . . . ?
C13 N1 C14 C12 -0.57(19) . . . . ?
C13 C11 C12 P2 118.64(12) . . . . ?
C13 C11 C12 C14 3.47(17) . . . . ?
C14 N1 C13 O1 -178.12(17) . . . . ?
C14 N1 C13 C11 2.9(2) . . . . ?
C17 C16 C18 C20 88.8(2) . . . . ?
C17 C16 C18 C19 -154.0(2) . . . . ?
C17 C16 C18 C21 -34.2(3) . . . . ?
C29 N2 C28 O3 -176.83(16) . . . . ?
C29 N2 C28 C26 3.07(19) . . . . ?
C29 C27 C26 P3 -116.72(12) . . . . ?
C29 C27 C26 C28 -0.62(17) . . . . ?
C1 C2 C7 C9 74.3(2) . . . . ?
C1 C2 C7 C10 -168.4(2) . . . . ?
C1 C2 C7 C8 -49.5(3) . . . . ?
C16 C17 C22 C25 -52.8(3) . . . . ?
C16 C17 C22 C24 -171.40(19) . . . . ?
C16 C17 C22 C23 70.8(3) . . . . ?
C27 P4 C17 C16 -74.46(12) . . . . ?
C27 P4 C17 C22 107.87(14) . . . . ?
C2 C1 C3 C5 83.5(2) . . . . ?
C2 C1 C3 C6 -159.5(2) . . . . ?
C2 C1 C3 C4 -40.0(3) . . . . ?
C3 C1 C2 P2 -177.54(18) . . . . ?
C3 C1 C2 C7 2.3(4) . . . . ?
C26 P3 C16 C17 79.57(12) . . . . ?
C26 P3 C16 C18 -104.49(13) . . . . ?
C11 P1 C1 C2 78.43(12) . . . . ?
C11 P1 C1 C3 -104.09(13) . . . . ?
C41 P5 C31 C32 75.02(13) . . . . ?
C41 P5 C31 C33 -111.23(15) . . . . ?
C43 N3 C44 O6 -174.61(17) . . . . ?
C43 N3 C44 C42 5.2(2) . . . . ?
C43 C41 C42 P6 -119.91(12) . . . . ?
C43 C41 C42 C44 -0.22(17) . . . . ?
C42 P6 C32 C31 -77.29(13) . . . . ?
C42 P6 C32 C37 107.35(15) . . . . ?
C42 C41 C43 O5 -175.97(19) . . . . ?
C42 C41 C43 N3 3.21(18) . . . . ?
C15 N1 C13 O1 0.0(3) . . . . ?
C15 N1 C13 C11 -179.02(15) . . . . ?
C15 N1 C14 O2 1.9(3) . . . . ?
C15 N1 C14 C12 -178.63(15) . . . . ?
C22 C17 C16 P3 174.80(17) . . . . ?
C22 C17 C16 C18 0.1(4) . . . . ?
C12 P2 C2 C1 -75.68(12) . . . . ?
C12 P2 C2 C7 104.45(14) . . . . ?
C32 C31 C33 C34 -162.8(2) . . . . ?
C32 C31 C33 C36 82.7(3) . . . . ?
C32 C31 C33 C35 -41.5(3) . . . . ?
C45 N3 C44 O6 -1.5(3) . . . . ?
C45 N3 C44 C42 178.29(16) . . . . ?
C45 N3 C43 O5 0.7(3) . . . . ?
C45 N3 C43 C41 -178.54(16) . . . . ?
C31 C32 C37 C38 69.5(3) . . . . ?
C31 C32 C37 C39 -172.2(2) . . . . ?
C31 C32 C37 C40 -53.6(3) . . . . ?
C30 N2 C28 O3 -0.7(3) . . . . ?
C30 N2 C28 C26 179.24(15) . . . . ?
C30 N2 C29 O4 0.6(3) . . . . ?
C30 N2 C29 C27 -179.65(16) . . . . ?
C37 C32 C31 P5 175.39(18) . . . . ?
C37 C32 C31 C33 3.3(4) . . . . ?
C50 C49 C48 C47 55.8(4) . . . . ?
C46 C47 C48 C49 58.2(3) . . . . ?
C48 C49 C50 C51 175.4(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
0.0003 1.0002 0.0002 -0.0381 0.0422 0.0031
2.0003 2.0022 -0.5026 -0.0591 0.0707 0.4012
-1.9993 0.9985 0.5033 -0.0552 0.0559 -0.3918
-0.0003 -1.0002 -0.0002 0.0381 -0.0422 -0.0031
1.9995 0.0021 -1.5034 0.0604 0.0255 0.3924
-0.9997 -0.0013 1.5019 -0.0627 -0.0422 -0.1942
0.0000 -0.0002 0.5001 -0.0216 -0.0196 0.0013
-0.0000 0.0002 -0.5001 0.0216 0.0196 -0.0013
