#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:42:11 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305304 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/54/7135434.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_7135434
loop_
_publ_author_name
'Kaste, Malte'
'Heilmann, Tobias'
'Kircher, Johannes'
'Golz, Christopher'
'Mata, Ricardo A.'
'Alcarazo, Manuel'
_publ_section_title
;
 Synthesis and reactivity of a strongly pyramidalized P(III)-compound
 embedded into a pyrrolide (ONO)³⁻ pincer ligand.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5696
_journal_page_last               5700
_journal_paper_doi               10.1039/d5cc07240a
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C24 H26 N O2 P'
_chemical_formula_sum            'C24 H26 N O2 P'
_chemical_formula_weight         391.43
_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             2021-09-14
_audit_creation_method
;
FinalCif V88 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2025-12-15 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.945(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6262(17)
_cell_length_b                   13.7083(8)
_cell_length_c                   19.441(2)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.430
_cell_measurement_theta_min      2.576
_cell_volume                     4187.5(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.559
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_correction_T_min  0.7593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0666 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.9470.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_recrystallization_method
'Crystallized from pentane at -21 degC in schlenk finger.'
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.199
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         13965
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0418
_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)+(0.0519P)²+1.5551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11886
_reflns_number_total             13965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc07240a2.cif
_cod_data_source_block           1457_p21n
_cod_depositor_comments
'Adding full bibliography for 7135434--7135435.cif.'
_cod_original_cell_volume        4187.5(7)
_cod_database_code               7135434
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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
 P2A-N2A \\sim P2A-N2B
 with sigma of 0.02
 N2A-P2B \\sim N2B-P2B
 with sigma of 0.02
 C33A-P2B \\sim C33B-P2B
 with sigma of 0.04
 P2A-C33A \\sim P2A-C33B
 with sigma of 0.04
 P2A-C36A \\sim P2A-C36B
 with sigma of 0.04
 C36A-P2B \\sim C36B-P2B
 with sigma of 0.04
 C34A-C33A \\sim C34B-C33B
 with sigma of 0.02
 C33A-C29A \\sim C33B-C29A
 with sigma of 0.02
 C37-C36A \\sim C37-C36B
 with sigma of 0.02
 C33A-C29B \\sim C33B-C29B
 with sigma of 0.02
 C33A-C35A \\sim C33B-C35B
 with sigma of 0.04
 N2A-C33A \\sim N2B-C33B
 with sigma of 0.02
 N2A-C36A \\sim N2B-C36B
 with sigma of 0.02
 C37-C35A \\sim C37-C35B
 with sigma of 0.04
 C34A-C29B \\sim C34B-C29B
 with sigma of 0.04
 C34A-C35A \\sim C34B-C35B
 with sigma of 0.02
 C34A-C36A \\sim C34B-C36B
 with sigma of 0.04
 C36A-C35A \\sim C36B-C35B
 with sigma of 0.02
 C34A-C29A \\sim C34B-C29A
 with sigma of 0.04
 N2A-C37 \\sim N2B-C37
 with sigma of 0.04
 N2A-C34A \\sim N2B-C34B
 with sigma of 0.04
 N2A-C35A \\sim N2B-C35B
 with sigma of 0.04
 N2A-C29A \\sim N2B-C29A
 with sigma of 0.04
 N2A-C29B \\sim N2B-C29B
 with sigma of 0.04
 C33A-C36A \\sim C33B-C36B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O3A \\sim O3B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
P2A \\sim P2B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C29B) = Uanis(C29A)
Uanis(C27B) = Uanis(C27A)
Uanis(C32A) = Uanis(C32B)
Uanis(C30B) = Uanis(C30A)
Uanis(C28B) = Uanis(C28A)
Uanis(C31A) = Uanis(C31B)
Uanis(C33B) = Uanis(C33A)
Uanis(C34A) = Uanis(C34B)
Uanis(C36B) = Uanis(C36A)
Uanis(C35B) = Uanis(C35A)
4. Others
 Sof(P2B)=Sof(O3B)=Sof(N2B)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26B)=
 Sof(C32B)=Sof(H32B)=Sof(C27B)=Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(H30B)=
 Sof(C31B)=Sof(H31B)=Sof(C33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(H35B)=
 Sof(C36B)=Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48B)=Sof(H48D)=
 Sof(H48E)=Sof(H48F)=1-FVAR(1)
 Sof(P2A)=Sof(O3A)=Sof(N2A)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26A)=
 Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48A)=Sof(H48A)=
 Sof(H48B)=Sof(H48C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C20(H20), C21(H21), C22(H22),
 C30A(H30A), C31A(H31A), C32A(H32A), C32B(H32B), C30B(H30B), C31B(H31B),
 C34A(H34A), C34B(H34B), C35A(H35A), C35B(H35B), C40(H40), C41(H41), C42(H42)
5.b Fitted hexagon refined as free rotating group:
 C32B(C27B,C28B,C29B,C30B,C31B)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25A(H25A,H25B,H25C),
 C25B(H25D,H25E,H25F), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F), C48A(H48A,H48B,H48C),
 C48B(H48D,H48E,H48F)
;
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
P1 P 0.42328(2) 0.37986(2) 0.62257(2) 0.01579(6) Uani 1 1 d . . . . .
O1 O 0.47536(5) 0.28109(5) 0.66440(4) 0.01862(14) Uani 1 1 d . . . . .
O2 O 0.49402(5) 0.46293(5) 0.67091(5) 0.01939(14) Uani 1 1 d . . . . .
N1 N 0.37281(5) 0.38769(6) 0.67921(5) 0.01682(15) Uani 1 1 d . . . . .
C1 C 0.61177(8) 0.13835(9) 0.70713(8) 0.0295(2) Uani 1 1 d . . . . .
H1A H 0.661457 0.127135 0.698124 0.044 Uiso 1 1 calc R U . . .
H1B H 0.620739 0.106831 0.755478 0.044 Uiso 1 1 calc R U . . .
H1C H 0.603836 0.208611 0.710600 0.044 Uiso 1 1 calc R U . . .
C2 C 0.53228(7) 0.09520(8) 0.64006(7) 0.0221(2) Uani 1 1 d . . . . .
C3 C 0.45361(7) 0.10782(7) 0.65356(6) 0.01876(18) Uani 1 1 d . . . . .
C4 C 0.42701(6) 0.19983(7) 0.66538(6) 0.01612(17) Uani 1 1 d . . . . .
C5 C 0.35542(6) 0.21324(7) 0.67888(5) 0.01634(17) Uani 1 1 d . . . . .
C6 C 0.33362(6) 0.31043(7) 0.69462(6) 0.01645(17) Uani 1 1 d . . . . .
C7 C 0.28438(7) 0.34900(8) 0.72711(6) 0.01935(18) Uani 1 1 d . . . . .
H7 H 0.250117 0.313046 0.744310 0.023 Uiso 1 1 calc R U . . .
C8 C 0.29456(7) 0.45204(8) 0.72998(6) 0.02030(19) Uani 1 1 d . . . . .
H8 H 0.268290 0.497339 0.749470 0.024 Uiso 1 1 calc R U . . .
C9 C 0.34965(7) 0.47457(7) 0.69925(6) 0.01799(18) Uani 1 1 d . . . . .
C10 C 0.39026(7) 0.56267(7) 0.68951(6) 0.01838(18) Uani 1 1 d . . . . .
C11 C 0.46313(6) 0.55541(7) 0.67717(6) 0.01712(17) Uani 1 1 d . . . . .
C12 C 0.50742(7) 0.63750(7) 0.67128(6) 0.01870(18) Uani 1 1 d . . . . .
C13 C 0.47422(8) 0.72822(8) 0.67685(6) 0.0237(2) Uani 1 1 d . . . . .
H13 H 0.502838 0.785681 0.674068 0.028 Uiso 1 1 calc R U . . .
C14 C 0.40089(8) 0.73747(8) 0.68630(7) 0.0261(2) Uani 1 1 d . . . . .
H14 H 0.379617 0.800452 0.688520 0.031 Uiso 1 1 calc R U . . .
C15 C 0.35890(8) 0.65535(8) 0.69247(6) 0.0229(2) Uani 1 1 d . . . . .
H15 H 0.308721 0.661917 0.698720 0.027 Uiso 1 1 calc R U . . .
C16 C 0.58507(7) 0.62860(7) 0.65561(6) 0.02033(19) Uani 1 1 d . . . . .
C17 C 0.55695(8) 0.58555(8) 0.57481(6) 0.0244(2) Uani 1 1 d . . . . .
H17A H 0.535087 0.519362 0.572925 0.037 Uiso 1 1 calc R U . . .
H17B H 0.605694 0.583359 0.563421 0.037 Uiso 1 1 calc R U . . .
H17C H 0.512115 0.626454 0.536482 0.037 Uiso 1 1 calc R U . . .
C18 C 0.62534(9) 0.72846(9) 0.65732(8) 0.0303(3) Uani 1 1 d . . . . .
H18A H 0.584340 0.769574 0.615924 0.045 Uiso 1 1 calc R U . . .
H18B H 0.676309 0.719711 0.649872 0.045 Uiso 1 1 calc R U . . .
H18C H 0.641064 0.759844 0.707253 0.045 Uiso 1 1 calc R U . . .
C19 C 0.65481(7) 0.56442(9) 0.71632(7) 0.0276(2) Uani 1 1 d . . . . .
H19A H 0.674108 0.593777 0.767485 0.041 Uiso 1 1 calc R U . . .
H19B H 0.702899 0.559376 0.704171 0.041 Uiso 1 1 calc R U . . .
H19C H 0.631887 0.499205 0.716010 0.041 Uiso 1 1 calc R U . . .
C20 C 0.30683(7) 0.13152(8) 0.67643(6) 0.02124(19) Uani 1 1 d . . . . .
H20 H 0.257419 0.138823 0.683815 0.025 Uiso 1 1 calc R U . . .
C21 C 0.33062(8) 0.04021(8) 0.66327(7) 0.0255(2) Uani 1 1 d . . . . .
H21 H 0.297245 -0.015136 0.661277 0.031 Uiso 1 1 calc R U . . .
C22 C 0.40312(8) 0.02878(8) 0.65293(7) 0.0243(2) Uani 1 1 d . . . . .
H22 H 0.418948 -0.034968 0.645157 0.029 Uiso 1 1 calc R U . . .
C23 C 0.55112(9) -0.01291(9) 0.63455(9) 0.0335(3) Uani 1 1 d . . . . .
H23A H 0.561332 -0.046035 0.682650 0.050 Uiso 1 1 calc R U . . .
H23B H 0.601706 -0.018786 0.626147 0.050 Uiso 1 1 calc R U . . .
H23C H 0.502351 -0.043010 0.591342 0.050 Uiso 1 1 calc R U . . .
C24 C 0.51679(9) 0.14408(9) 0.56354(7) 0.0297(2) Uani 1 1 d . . . . .
H24A H 0.465612 0.116366 0.521338 0.045 Uiso 1 1 calc R U . . .
H24B H 0.565879 0.132583 0.553686 0.045 Uiso 1 1 calc R U . . .
H24C H 0.509013 0.214403 0.566865 0.045 Uiso 1 1 calc R U . . .
P2A P 0.18226(2) 0.41268(2) 0.53747(2) 0.01882(8) Uani 0.8795(9) 1 d . U P A 1
P2B P 0.10792(16) 0.40028(18) 0.47079(14) 0.0233(4) Uani 0.1205(9) 1 d . U P A 2
O3A O 0.12413(6) 0.32682(7) 0.47817(5) 0.02274(18) Uani 0.8795(9) 1 d . U P A 1
O3B O 0.1713(5) 0.3065(5) 0.5022(4) 0.0235(7) Uani 0.1205(9) 1 d . U P A 2
O4 O 0.15692(6) 0.50732(6) 0.48222(5) 0.02649(17) Uani 1 1 d . . . . .
N2A N 0.11088(14) 0.43482(16) 0.57224(11) 0.0223(4) Uani 0.8795(9) 1 d D . P A 1
N2B N 0.0962(11) 0.4132(10) 0.5564(9) 0.024(3) Uani 0.1205(9) 1 d D . P A 2
C25A C 0.23380(13) 0.17964(13) 0.45103(11) 0.0338(3) Uani 0.8795(9) 1 d . . P A
1
H25A H 0.231099 0.250660 0.455230 0.051 Uiso 0.8795(9) 1 calc R U P A 1
H25B H 0.252557 0.163612 0.412007 0.051 Uiso 0.8795(9) 1 calc R U P A 1
H25C H 0.274250 0.152664 0.500977 0.051 Uiso 0.8795(9) 1 calc R U P A 1
C25B C 0.2751(10) 0.1637(10) 0.4698(8) 0.033(2) Uani 0.1205(9) 1 d . . P A 2
H25D H 0.273963 0.234219 0.477411 0.049 Uiso 0.1205(9) 1 calc R U P A 2
H25E H 0.298135 0.150581 0.433337 0.049 Uiso 0.1205(9) 1 calc R U P A 2
H25F H 0.311036 0.132249 0.519262 0.049 Uiso 0.1205(9) 1 calc R U P A 2
C26A C 0.14497(14) 0.13556(12) 0.42726(10) 0.0298(3) Uani 0.8795(9) 1 d . . P A
1
C26B C 0.1839(9) 0.1227(9) 0.4372(6) 0.025(2) Uani 0.1205(9) 1 d . . P A 2
C27A C 0.11663(9) 0.15250(11) 0.49039(8) 0.0263(3) Uani 0.8795(9) 1 d . . P A 1
C28A C 0.10846(8) 0.24607(11) 0.51516(8) 0.0240(3) Uani 0.8795(9) 1 d . . P A 1
C29A C 0.08365(9) 0.26239(11) 0.57378(8) 0.0244(3) Uani 0.8795(9) 1 d . . P A 1
C30A C 0.06465(10) 0.18140(12) 0.60708(9) 0.0308(3) Uani 0.8795(9) 1 d . . P A 1
H30A H 0.047095 0.190511 0.646184 0.037 Uiso 0.8795(9) 1 calc R U P A 1
C31A C 0.07133(11) 0.08847(12) 0.58327(9) 0.0328(4) Uani 0.8795(9) 1 d . . P A 1
H31A H 0.058339 0.033797 0.606058 0.039 Uiso 0.8795(9) 1 calc R U P A 1
C32A C 0.09696(10) 0.07431(12) 0.52615(9) 0.0311(3) Uani 0.8795(9) 1 d . . P A 1
H32A H 0.101328 0.009615 0.510789 0.037 Uiso 0.8795(9) 1 calc R U P A 1
C32B C 0.1195(6) 0.0514(5) 0.5218(5) 0.0311(3) Uani 0.1205(9) 1 d G . P A 2
H32B H 0.127307 -0.011654 0.505629 0.037 Uiso 0.1205(9) 1 calc R U P A 2
C27B C 0.1446(6) 0.1337(6) 0.4956(5) 0.0263(3) Uani 0.1205(9) 1 d G . P A 2
C28B C 0.1332(6) 0.2259(5) 0.5192(5) 0.0240(3) Uani 0.1205(9) 1 d G . P A 2
C29B C 0.0968(6) 0.2358(6) 0.5690(6) 0.0244(3) Uani 0.1205(9) 1 d G . P A 2
C30B C 0.0717(7) 0.1534(7) 0.5952(5) 0.0308(3) Uani 0.1205(9) 1 d G . P A 2
H30B H 0.046843 0.160143 0.629285 0.037 Uiso 0.1205(9) 1 calc R U P A 2
C31B C 0.0831(7) 0.0612(6) 0.5716(6) 0.0328(4) Uani 0.1205(9) 1 d G . P A 2
H31B H 0.065995 0.004933 0.589507 0.039 Uiso 0.1205(9) 1 calc R U P A 2
C33A C 0.07671(11) 0.36136(11) 0.59753(9) 0.0247(3) Uani 0.8795(9) 1 d D . P A 1
C33B C 0.0807(10) 0.3312(9) 0.5905(8) 0.0247(3) Uani 0.1205(9) 1 d D . P A 2
C34A C 0.03844(9) 0.40602(14) 0.63793(9) 0.0309(3) Uani 0.8795(9) 1 d D . P A 1
H34A H 0.009865 0.373749 0.662751 0.037 Uiso 0.8795(9) 1 calc R U P A 1
C34B C 0.0605(8) 0.3728(9) 0.6441(7) 0.0309(3) Uani 0.1205(9) 1 d D . P A 2
H34B H 0.044009 0.336796 0.676890 0.037 Uiso 0.1205(9) 1 calc R U P A 2
C35A C 0.04942(9) 0.50769(13) 0.63570(8) 0.0299(3) Uani 0.8795(9) 1 d D . P A 1
H35A H 0.029411 0.556046 0.658524 0.036 Uiso 0.8795(9) 1 calc R U P A 1
C35B C 0.0668(8) 0.4741(9) 0.6448(7) 0.0299(3) Uani 0.1205(9) 1 d D . P A 2
H35B H 0.055155 0.516819 0.677330 0.036 Uiso 0.1205(9) 1 calc R U P A 2
C36A C 0.09441(19) 0.52429(12) 0.59441(14) 0.0254(4) Uani 0.8795(9) 1 d D . P A
1
C36B C 0.0944(17) 0.5042(10) 0.5874(13) 0.0254(4) Uani 0.1205(9) 1 d D . P A 2
C37 C 0.12257(7) 0.60799(10) 0.56786(7) 0.0275(2) Uani 1 1 d D . . . .
C38 C 0.15508(7) 0.59875(9) 0.51363(6) 0.0238(2) Uani 1 1 d . . . . .
C39 C 0.18473(7) 0.67892(9) 0.48818(6) 0.0257(2) Uani 1 1 d . . . . .
C40 C 0.17741(9) 0.77011(10) 0.51709(8) 0.0340(3) Uani 1 1 d . . . . .
H40 H 0.195720 0.826456 0.500309 0.041 Uiso 1 1 calc R U . . .
C41 C 0.14429(10) 0.78143(11) 0.56954(8) 0.0388(3) Uani 1 1 d . . . . .
H41 H 0.139938 0.844638 0.587480 0.047 Uiso 1 1 calc R U . . .
C42 C 0.11801(9) 0.70134(11) 0.59521(8) 0.0347(3) Uani 1 1 d . . . . .
H42 H 0.096576 0.709131 0.631762 0.042 Uiso 1 1 calc R U . . .
C43 C 0.22647(8) 0.66797(9) 0.43397(7) 0.0253(2) Uani 1 1 d . . . . .
C44 C 0.16491(9) 0.62287(11) 0.35618(7) 0.0323(3) Uani 1 1 d . . . . .
H44A H 0.144575 0.559844 0.365026 0.049 Uiso 1 1 calc R U . . .
H44B H 0.194502 0.613280 0.324479 0.049 Uiso 1 1 calc R U . . .
H44C H 0.116380 0.666714 0.329396 0.049 Uiso 1 1 calc R U . . .
C45 C 0.25424(11) 0.76698(10) 0.41648(9) 0.0398(3) Uani 1 1 d . . . . .
H45A H 0.204468 0.809579 0.391503 0.060 Uiso 1 1 calc R U . . .
H45B H 0.280502 0.757643 0.382016 0.060 Uiso 1 1 calc R U . . .
H45C H 0.295524 0.797048 0.464718 0.060 Uiso 1 1 calc R U . . .
C46 C 0.30667(8) 0.60478(10) 0.47297(7) 0.0291(2) Uani 1 1 d . . . . .
H46A H 0.345510 0.633839 0.522624 0.044 Uiso 1 1 calc R U . . .
H46B H 0.334944 0.601105 0.439730 0.044 Uiso 1 1 calc R U . . .
H46C H 0.290789 0.539007 0.481468 0.044 Uiso 1 1 calc R U . . .
C47A C 0.15215(18) 0.02663(14) 0.41380(13) 0.0452(5) Uani 0.8795(9) 1 d . . P A
1
H47A H 0.194331 -0.003392 0.461632 0.068 Uiso 0.8795(9) 1 calc R U P A 1
H47B H 0.169974 0.018281 0.373171 0.068 Uiso 0.8795(9) 1 calc R U P A 1
H47C H 0.096755 -0.004704 0.397967 0.068 Uiso 0.8795(9) 1 calc R U P A 1
C47B C 0.1925(9) 0.0129(9) 0.4200(8) 0.033(3) Uani 0.1205(9) 1 d . . P A 2
H47D H 0.226409 -0.021512 0.468552 0.050 Uiso 0.1205(9) 1 calc R U P A 2
H47E H 0.220665 0.008138 0.386708 0.050 Uiso 0.1205(9) 1 calc R U P A 2
H47F H 0.135802 -0.016572 0.393894 0.050 Uiso 0.1205(9) 1 calc R U P A 2
C48A C 0.07909(15) 0.17968(15) 0.35090(9) 0.0413(4) Uani 0.8795(9) 1 d . . P A 1
H48A H 0.023384 0.149852 0.336452 0.062 Uiso 0.8795(9) 1 calc R U P A 1
H48B H 0.096429 0.167154 0.310409 0.062 Uiso 0.8795(9) 1 calc R U P A 1
H48C H 0.075411 0.250208 0.357073 0.062 Uiso 0.8795(9) 1 calc R U P A 1
C48B C 0.1242(10) 0.1659(9) 0.3615(7) 0.039(3) Uani 0.1205(9) 1 d . . P A 2
H48D H 0.067880 0.136013 0.343535 0.058 Uiso 0.1205(9) 1 calc R U P A 2
H48E H 0.145545 0.153722 0.323674 0.058 Uiso 0.1205(9) 1 calc R U P A 2
H48F H 0.119809 0.236377 0.367384 0.058 Uiso 0.1205(9) 1 calc R U 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
0.00 0.00 1.00 0.1060
0.00 0.00 -1.00 0.0450
-1.00 2.00 1.00 0.1280
1.00 -2.00 -1.00 0.1020
1.00 -1.00 1.00 0.1020
-1.00 1.00 -1.00 0.1340
-1.00 2.00 2.00 0.1060
1.00 -1.00 0.00 0.0900
-1.00 1.00 0.00 0.1520
-1.00 0.00 0.00 0.1090
-1.00 1.00 2.00 0.0900
-2.00 -1.00 0.00 0.1240
-2.00 1.00 3.00 0.0880
1.00 0.00 -1.00 0.0930
-1.00 0.00 1.00 0.0900
2.00 1.00 -3.00 0.0770
1.00 1.00 -1.00 0.1010
-1.00 0.00 2.00 0.0950
-2.00 -1.00 3.00 0.0930
-1.00 -1.00 1.00 0.1150
-1.00 -2.00 1.00 0.1190
-2.00 -1.00 4.00 0.0940
1.00 -1.00 -3.00 0.0870
0.00 -2.00 1.00 0.0930
0.00 -1.00 2.00 0.0900
1.00 -2.00 1.00 0.0920
1.00 0.00 1.00 0.1320
2.00 -1.00 0.00 0.1080
2.00 0.00 -1.00 0.1230
1.00 2.00 0.00 0.1190
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O2 100.44(4) . . ?
O1 P1 N1 94.06(4) . . ?
O2 P1 N1 94.02(4) . . ?
C4 O1 P1 117.14(6) . . ?
C11 O2 P1 116.96(6) . . ?
C6 N1 P1 123.73(7) . . ?
C6 N1 C9 111.41(8) . . ?
C9 N1 P1 123.23(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C24 110.32(10) . . ?
C3 C2 C1 111.04(9) . . ?
C3 C2 C24 109.77(9) . . ?
C23 C2 C1 106.77(10) . . ?
C23 C2 C3 111.24(9) . . ?
C23 C2 C24 107.61(10) . . ?
C4 C3 C2 121.71(9) . . ?
C22 C3 C2 122.16(9) . . ?
C22 C3 C4 116.11(9) . . ?
O1 C4 C5 119.79(8) . . ?
C3 C4 O1 117.42(8) . . ?
C3 C4 C5 122.78(9) . . ?
C4 C5 C6 120.05(8) . . ?
C20 C5 C4 118.33(9) . . ?
C20 C5 C6 121.62(9) . . ?
N1 C6 C5 117.02(8) . . ?
N1 C6 C7 106.62(9) . . ?
C7 C6 C5 136.23(9) . . ?
C6 C7 H7 126.2 . . ?
C6 C7 C8 107.60(9) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 126.1 . . ?
C9 C8 C7 107.76(9) . . ?
C9 C8 H8 126.1 . . ?
N1 C9 C8 106.61(9) . . ?
N1 C9 C10 117.08(9) . . ?
C8 C9 C10 136.13(9) . . ?
C11 C10 C9 120.05(9) . . ?
C15 C10 C9 121.38(9) . . ?
C15 C10 C11 118.56(9) . . ?
O2 C11 C10 119.70(8) . . ?
C12 C11 O2 117.66(9) . . ?
C12 C11 C10 122.64(9) . . ?
C11 C12 C16 122.08(9) . . ?
C13 C12 C11 116.03(10) . . ?
C13 C12 C16 121.83(9) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.50(10) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.22(10) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 119.98(10) . . ?
C14 C15 H15 120.0 . . ?
C12 C16 C19 111.56(9) . . ?
C17 C16 C12 109.27(9) . . ?
C17 C16 C18 107.26(9) . . ?
C17 C16 C19 109.93(9) . . ?
C18 C16 C12 111.69(9) . . ?
C18 C16 C19 107.02(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C20 H20 120.0 . . ?
C21 C20 C5 120.01(10) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.37(10) . . ?
C22 C21 H21 119.8 . . ?
C3 C22 H22 118.8 . . ?
C21 C22 C3 122.32(10) . . ?
C21 C22 H22 118.8 . . ?
C2 C23 H23A 109.5 . . ?
C2 C23 H23B 109.5 . . ?
C2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C24 H24A 109.5 . . ?
C2 C24 H24B 109.5 . . ?
C2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3A P2A N2A 93.91(7) . . ?
O4 P2A O3A 102.29(5) . . ?
O4 P2A N2A 95.13(8) . . ?
O3B P2B O4 114.8(3) . . ?
O3B P2B N2B 94.5(6) . . ?
O4 P2B N2B 93.5(4) . . ?
C28A O3A P2A 114.08(8) . . ?
C28B O3B P2B 112.8(6) . . ?
C38 O4 P2A 118.92(7) . . ?
C38 O4 P2B 137.17(12) . . ?
C33A N2A P2A 122.27(17) . . ?
C33A N2A C36A 110.67(17) . . ?
C36A N2A P2A 125.62(15) . . ?
C33B N2B P2B 119.7(10) . . ?
C36B N2B P2B 122.0(11) . . ?
C36B N2B C33B 118.0(13) . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
C26A C25A H25C 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26B C25B H25D 109.5 . . ?
C26B C25B H25E 109.5 . . ?
C26B C25B H25F 109.5 . . ?
C27A C26A C25A 110.78(13) . . ?
C47A C26A C25A 106.38(18) . . ?
C47A C26A C27A 111.45(14) . . ?
C47A C26A C48A 107.69(15) . . ?
C48A C26A C25A 110.86(15) . . ?
C48A C26A C27A 109.60(16) . . ?
C25B C26B C27B 112.6(9) . . ?
C25B C26B C47B 104.7(11) . . ?
C47B C26B C27B 111.2(10) . . ?
C48B C26B C25B 113.5(11) . . ?
C48B C26B C27B 109.1(11) . . ?
C48B C26B C47B 105.3(10) . . ?
C28A C27A C26A 122.27(12) . . ?
C28A C27A C32A 116.24(13) . . ?
C32A C27A C26A 121.48(14) . . ?
C27A C28A O3A 117.91(11) . . ?
C27A C28A C29A 122.73(12) . . ?
C29A C28A O3A 119.34(13) . . ?
C28A C29A C33A 120.34(13) . . ?
C30A C29A C28A 118.30(13) . . ?
C30A C29A C33A 121.35(13) . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A C29A 120.18(13) . . ?
C31A C30A H30A 119.9 . . ?
C30A C31A H31A 119.8 . . ?
C30A C31A C32A 120.39(13) . . ?
C32A C31A H31A 119.8 . . ?
C27A C32A H32A 118.9 . . ?
C31A C32A C27A 122.13(15) . . ?
C31A C32A H32A 118.9 . . ?
C27B C32B H32B 120.0 . . ?
C27B C32B C31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C27B C26B 120.0(7) . . ?
C32B C27B C28B 120.0 . . ?
C28B C27B C26B 120.0(7) . . ?
C27B C28B O3B 118.7(6) . . ?
C29B C28B O3B 120.5(6) . . ?
C29B C28B C27B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B C33B 120.2(8) . . ?
C30B C29B C33B 119.7(8) . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
N2A C33A C29A 117.14(15) . . ?
N2A C33A C34A 106.47(16) . . ?
C34A C33A C29A 136.27(15) . . ?
N2B C33B C29B 119.3(11) . . ?
C34B C33B N2B 101.6(11) . . ?
C34B C33B C29B 138.8(12) . . ?
C33A C34A H34A 126.0 . . ?
C33A C34A C35A 108.05(13) . . ?
C35A C34A H34A 126.0 . . ?
C33B C34B H34B 124.0 . . ?
C33B C34B C35B 112.1(10) . . ?
C35B C34B H34B 124.0 . . ?
C34A C35A H35A 126.2 . . ?
C36A C35A C34A 107.70(14) . . ?
C36A C35A H35A 126.2 . . ?
C34B C35B H35B 125.5 . . ?
C34B C35B C36B 109.0(10) . . ?
C36B C35B H35B 125.5 . . ?
N2A C36A C35A 107.11(16) . . ?
N2A C36A C37 116.37(15) . . ?
C35A C36A C37 136.44(15) . . ?
N2B C36B C35B 99.1(11) . . ?
N2B C36B C37 128.3(12) . . ?
C35B C36B C37 132.4(12) . . ?
C38 C37 C36A 121.25(12) . . ?
C38 C37 C36B 111.7(6) . . ?
C42 C37 C36A 120.31(12) . . ?
C42 C37 C36B 129.9(6) . . ?
C42 C37 C38 118.44(12) . . ?
O4 C38 C37 120.11(11) . . ?
C39 C38 O4 117.53(10) . . ?
C39 C38 C37 122.34(11) . . ?
C38 C39 C40 116.22(11) . . ?
C38 C39 C43 122.37(10) . . ?
C40 C39 C43 121.36(11) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.55(13) . . ?
C41 C40 H40 118.7 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.98(13) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.42(12) . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C39 111.66(10) . . ?
C45 C43 C39 111.40(10) . . ?
C45 C43 C44 106.98(10) . . ?
C45 C43 C46 107.12(11) . . ?
C46 C43 C39 109.61(9) . . ?
C46 C43 C44 109.94(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26A C47A H47A 109.5 . . ?
C26A C47A H47B 109.5 . . ?
C26A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C26B C47B H47D 109.5 . . ?
C26B C47B H47E 109.5 . . ?
C26B C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C26A C48A H48A 109.5 . . ?
C26A C48A H48B 109.5 . . ?
C26A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C26B C48B H48D 109.5 . . ?
C26B C48B H48E 109.5 . . ?
C26B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.6311(8) . ?
P1 O2 1.6348(8) . ?
P1 N1 1.7039(9) . ?
O1 C4 1.4080(11) . ?
O2 C11 1.4065(12) . ?
N1 C6 1.3696(12) . ?
N1 C9 1.3714(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5353(17) . ?
C2 C3 1.5335(15) . ?
C2 C23 1.5331(15) . ?
C2 C24 1.5389(16) . ?
C3 C4 1.4004(13) . ?
C3 C22 1.3988(14) . ?
C4 C5 1.4125(13) . ?
C5 C6 1.4570(13) . ?
C5 C20 1.3977(13) . ?
C6 C7 1.3889(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.4217(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3861(14) . ?
C9 C10 1.4593(14) . ?
C10 C11 1.4130(14) . ?
C10 C15 1.3971(14) . ?
C11 C12 1.4034(13) . ?
C12 C13 1.3994(14) . ?
C12 C16 1.5360(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3912(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3821(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.5348(15) . ?
C16 C18 1.5354(15) . ?
C16 C19 1.5373(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.3804(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.3894(16) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
P2A O3A 1.6412(10) . ?
P2A O4 1.6128(9) . ?
P2A N2A 1.704(2) . ?
P2B O3B 1.630(8) . ?
P2B O4 1.666(3) . ?
P2B N2B 1.776(16) . ?
O3A C28A 1.4138(16) . ?
O3B C28B 1.408(9) . ?
O4 C38 1.4010(14) . ?
N2A C33A 1.374(2) . ?
N2A C36A 1.374(3) . ?
N2B C33B 1.393(14) . ?
N2B C36B 1.392(14) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25A C26A 1.541(3) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C25B C26B 1.541(19) . ?
C26A C27A 1.538(2) . ?
C26A C47A 1.531(3) . ?
C26A C48A 1.535(3) . ?
C26B C27B 1.582(13) . ?
C26B C47B 1.564(17) . ?
C26B C48B 1.491(17) . ?
C27A C28A 1.400(2) . ?
C27A C32A 1.4038(18) . ?
C28A C29A 1.4112(18) . ?
C29A C30A 1.4001(19) . ?
C29A C33A 1.456(2) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.379(2) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.389(2) . ?
C32A H32A 0.9500 . ?
C32B H32B 0.9500 . ?
C32B C27B 1.3900 . ?
C32B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C28B C29B 1.3900 . ?
C29B C30B 1.3900 . ?
C29B C33B 1.440(13) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C33A C34A 1.388(2) . ?
C33B C34B 1.370(13) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.411(3) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.393(14) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.379(2) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.463(14) . ?
C36A C37 1.436(2) . ?
C36B C37 1.608(12) . ?
C37 C38 1.4156(16) . ?
C37 C42 1.4018(19) . ?
C38 C39 1.3999(17) . ?
C39 C40 1.4004(17) . ?
C39 C43 1.5417(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.3944(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.5362(17) . ?
C43 C45 1.5325(18) . ?
C43 C46 1.5336(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O1 C4 C3 140.60(8) . . . . ?
P1 O1 C4 C5 -40.15(11) . . . . ?
P1 O2 C11 C10 40.00(12) . . . . ?
P1 O2 C11 C12 -140.44(8) . . . . ?
P1 N1 C6 C5 16.61(13) . . . . ?
P1 N1 C6 C7 -166.85(7) . . . . ?
P1 N1 C9 C8 166.94(8) . . . . ?
P1 N1 C9 C10 -17.16(13) . . . . ?
O1 P1 O2 C11 -152.18(7) . . . . ?
O1 P1 N1 C6 -47.12(9) . . . . ?
O1 P1 N1 C9 148.72(8) . . . . ?
O1 C4 C5 C6 -2.31(14) . . . . ?
O1 C4 C5 C20 177.49(9) . . . . ?
O2 P1 O1 C4 151.52(7) . . . . ?
O2 P1 N1 C6 -147.90(8) . . . . ?
O2 P1 N1 C9 47.94(9) . . . . ?
O2 C11 C12 C13 179.25(9) . . . . ?
O2 C11 C12 C16 2.19(14) . . . . ?
N1 P1 O1 C4 56.67(7) . . . . ?
N1 P1 O2 C11 -57.29(7) . . . . ?
N1 C6 C7 C8 0.61(12) . . . . ?
N1 C9 C10 C11 -13.99(14) . . . . ?
N1 C9 C10 C15 166.33(10) . . . . ?
C1 C2 C3 C4 57.17(13) . . . . ?
C1 C2 C3 C22 -124.44(11) . . . . ?
C2 C3 C4 O1 0.03(14) . . . . ?
C2 C3 C4 C5 -179.20(10) . . . . ?
C2 C3 C22 C21 -178.39(11) . . . . ?
C3 C4 C5 C6 176.90(9) . . . . ?
C3 C4 C5 C20 -3.30(15) . . . . ?
C4 C3 C22 C21 0.08(17) . . . . ?
C4 C5 C6 N1 13.80(14) . . . . ?
C4 C5 C6 C7 -161.41(11) . . . . ?
C4 C5 C20 C21 1.84(16) . . . . ?
C5 C6 C7 C8 176.15(11) . . . . ?
C5 C20 C21 C22 0.44(18) . . . . ?
C6 N1 C9 C8 1.05(12) . . . . ?
C6 N1 C9 C10 176.95(9) . . . . ?
C6 C5 C20 C21 -178.37(10) . . . . ?
C6 C7 C8 C9 0.02(12) . . . . ?
C7 C8 C9 N1 -0.63(12) . . . . ?
C7 C8 C9 C10 -175.36(12) . . . . ?
C8 C9 C10 C11 160.32(12) . . . . ?
C8 C9 C10 C15 -19.36(19) . . . . ?
C9 N1 C6 C5 -177.58(9) . . . . ?
C9 N1 C6 C7 -1.04(12) . . . . ?
C9 C10 C11 O2 2.81(14) . . . . ?
C9 C10 C11 C12 -176.72(9) . . . . ?
C9 C10 C15 C14 177.26(10) . . . . ?
C10 C11 C12 C13 -1.21(15) . . . . ?
C10 C11 C12 C16 -178.26(9) . . . . ?
C11 C10 C15 C14 -2.42(16) . . . . ?
C11 C12 C13 C14 -1.10(16) . . . . ?
C11 C12 C16 C17 65.35(13) . . . . ?
C11 C12 C16 C18 -176.14(10) . . . . ?
C11 C12 C16 C19 -56.41(13) . . . . ?
C12 C13 C14 C15 1.60(18) . . . . ?
C13 C12 C16 C17 -111.53(11) . . . . ?
C13 C12 C16 C18 6.98(15) . . . . ?
C13 C12 C16 C19 126.71(11) . . . . ?
C13 C14 C15 C10 0.24(18) . . . . ?
C15 C10 C11 O2 -177.50(9) . . . . ?
C15 C10 C11 C12 2.97(15) . . . . ?
C16 C12 C13 C14 175.96(10) . . . . ?
C20 C5 C6 N1 -165.99(10) . . . . ?
C20 C5 C6 C7 18.81(18) . . . . ?
C20 C21 C22 C3 -1.45(19) . . . . ?
C22 C3 C4 O1 -178.46(9) . . . . ?
C22 C3 C4 C5 2.32(15) . . . . ?
C23 C2 C3 C4 175.93(10) . . . . ?
C23 C2 C3 C22 -5.68(16) . . . . ?
C24 C2 C3 C4 -65.08(13) . . . . ?
C24 C2 C3 C22 113.31(12) . . . . ?
P2A O3A C28A C27A -135.84(10) . . . . ?
P2A O3A C28A C29A 45.52(15) . . . . ?
P2A O4 C38 C37 -39.62(14) . . . . ?
P2A O4 C38 C39 141.58(9) . . . . ?
P2A N2A C33A C29A -17.3(2) . . . . ?
P2A N2A C33A C34A 166.12(14) . . . . ?
P2A N2A C36A C35A -165.74(17) . . . . ?
P2A N2A C36A C37 17.0(3) . . . . ?
P2B O3B C28B C27B 136.3(5) . . . . ?
P2B O3B C28B C29B -54.0(8) . . . . ?
P2B O4 C38 C37 20.7(2) . . . . ?
P2B O4 C38 C39 -158.10(15) . . . . ?
P2B N2B C33B C29B 17(2) . . . . ?
P2B N2B C33B C34B -169.3(12) . . . . ?
P2B N2B C36B C35B 169.0(13) . . . . ?
P2B N2B C36B C37 -15(3) . . . . ?
O3A P2A O4 C38 146.65(8) . . . . ?
O3A P2A N2A C33A 49.65(17) . . . . ?
O3A P2A N2A C36A -145.4(2) . . . . ?
O3A C28A C29A C30A 177.08(12) . . . . ?
O3A C28A C29A C33A -1.8(2) . . . . ?
O3B P2B O4 C38 -128.3(3) . . . . ?
O3B P2B N2B C33B -45.7(14) . . . . ?
O3B P2B N2B C36B 140.2(17) . . . . ?
O3B C28B C29B C30B -169.6(8) . . . . ?
O3B C28B C29B C33B 13.7(11) . . . . ?
O4 P2A O3A C28A -157.25(9) . . . . ?
O4 P2A N2A C33A 152.38(16) . . . . ?
O4 P2A N2A C36A -42.7(2) . . . . ?
O4 P2B O3B C28B 157.1(5) . . . . ?
O4 P2B N2B C33B -160.9(14) . . . . ?
O4 P2B N2B C36B 25.1(18) . . . . ?
O4 C38 C39 C40 176.32(10) . . . . ?
O4 C38 C39 C43 -6.04(16) . . . . ?
N2A P2A O3A C28A -61.13(12) . . . . ?
N2A P2A O4 C38 51.51(10) . . . . ?
N2A C33A C34A C35A 0.66(19) . . . . ?
N2A C36A C37 C38 8.1(3) . . . . ?
N2A C36A C37 C42 -172.14(19) . . . . ?
N2B P2B O3B C28B 61.3(7) . . . . ?
N2B P2B O4 C38 -31.7(6) . . . . ?
N2B C33B C34B C35B -2.4(17) . . . . ?
N2B C36B C37 C38 -2(3) . . . . ?
N2B C36B C37 C42 176.8(17) . . . . ?
C25A C26A C27A C28A 59.4(2) . . . . ?
C25A C26A C27A C32A -121.02(16) . . . . ?
C25B C26B C27B C32B -119.9(9) . . . . ?
C25B C26B C27B C28B 61.7(12) . . . . ?
C26A C27A C28A O3A 2.3(2) . . . . ?
C26A C27A C28A C29A -179.09(14) . . . . ?
C26A C27A C32A C31A 179.96(15) . . . . ?
C26B C27B C28B O3B -11.7(10) . . . . ?
C26B C27B C28B C29B 178.5(9) . . . . ?
C27A C28A C29A C30A -1.49(19) . . . . ?
C27A C28A C29A C33A 179.63(13) . . . . ?
C28A C27A C32A C31A -0.4(2) . . . . ?
C28A C29A C30A C31A 0.8(2) . . . . ?
C28A C29A C33A N2A -12.5(2) . . . . ?
C28A C29A C33A C34A 162.73(18) . . . . ?
C29A C30A C31A C32A 0.0(2) . . . . ?
C29A C33A C34A C35A -174.95(18) . . . . ?
C30A C29A C33A N2A 168.61(16) . . . . ?
C30A C29A C33A C34A -16.1(3) . . . . ?
C30A C31A C32A C27A -0.2(2) . . . . ?
C32A C27A C28A O3A -177.32(12) . . . . ?
C32A C27A C28A C29A 1.3(2) . . . . ?
C32B C27B C28B O3B 169.8(8) . . . . ?
C32B C27B C28B C29B 0.0 . . . . ?
C27B C32B C31B C30B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C27B C28B C29B C33B -176.7(11) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C28B C29B C33B N2B 4.7(18) . . . . ?
C28B C29B C33B C34B -166.6(16) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C29B C33B C34B C35B 169.8(17) . . . . ?
C30B C29B C33B N2B -172.0(11) . . . . ?
C30B C29B C33B C34B 17(2) . . . . ?
C31B C32B C27B C26B -178.5(9) . . . . ?
C31B C32B C27B C28B 0.0 . . . . ?
C33A N2A C36A C35A 0.7(3) . . . . ?
C33A N2A C36A C37 -176.6(2) . . . . ?
C33A C29A C30A C31A 179.67(15) . . . . ?
C33A C34A C35A C36A -0.3(2) . . . . ?
C33B N2B C36B C35B -5(2) . . . . ?
C33B N2B C36B C37 170.5(19) . . . . ?
C33B C29B C30B C31B 176.7(11) . . . . ?
C33B C34B C35B C36B -0.5(19) . . . . ?
C34A C35A C36A N2A -0.3(3) . . . . ?
C34A C35A C36A C37 176.2(3) . . . . ?
C34B C35B C36B N2B 3(2) . . . . ?
C34B C35B C36B C37 -172(2) . . . . ?
C35A C36A C37 C38 -168.1(3) . . . . ?
C35A C36A C37 C42 11.6(4) . . . . ?
C35B C36B C37 C38 172(2) . . . . ?
C35B C36B C37 C42 -9(3) . . . . ?
C36A N2A C33A C29A 175.75(19) . . . . ?
C36A N2A C33A C34A -0.8(2) . . . . ?
C36A C37 C38 O4 2.7(2) . . . . ?
C36A C37 C38 C39 -178.51(17) . . . . ?
C36A C37 C42 C41 -179.54(18) . . . . ?
C36B N2B C33B C29B -169.2(17) . . . . ?
C36B N2B C33B C34B 5(2) . . . . ?
C36B C37 C38 O4 2.0(11) . . . . ?
C36B C37 C38 C39 -179.2(11) . . . . ?
C36B C37 C42 C41 -178.6(13) . . . . ?
C37 C38 C39 C40 -2.45(17) . . . . ?
C37 C38 C39 C43 175.18(10) . . . . ?
C38 C37 C42 C41 0.21(19) . . . . ?
C38 C39 C40 C41 1.32(19) . . . . ?
C38 C39 C43 C44 61.39(14) . . . . ?
C38 C39 C43 C45 -179.06(11) . . . . ?
C38 C39 C43 C46 -60.68(15) . . . . ?
C39 C40 C41 C42 0.5(2) . . . . ?
C40 C39 C43 C44 -121.10(13) . . . . ?
C40 C39 C43 C45 -1.54(16) . . . . ?
C40 C39 C43 C46 116.83(13) . . . . ?
C40 C41 C42 C37 -1.3(2) . . . . ?
C42 C37 C38 O4 -177.00(11) . . . . ?
C42 C37 C38 C39 1.74(17) . . . . ?
C43 C39 C40 C41 -176.33(12) . . . . ?
C47A C26A C27A C28A 177.61(16) . . . . ?
C47A C26A C27A C32A -2.8(2) . . . . ?
C47B C26B C27B C32B -2.6(12) . . . . ?
C47B C26B C27B C28B 178.9(8) . . . . ?
C48A C26A C27A C28A -63.29(18) . . . . ?
C48A C26A C27A C32A 116.33(16) . . . . ?
C48B C26B C27B C32B 113.1(9) . . . . ?
C48B C26B C27B C28B -65.4(11) . . . . ?
