#------------------------------------------------------------------------------
#$Date: 2022-01-27 13:01:55 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272293 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566180.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_1566180
loop_
_publ_author_name
'Suter, Riccardo'
'Gilliard, Robert J.'
'Iskandarov, Javad'
'Benkő, Zoltan'
'Wörle, Michael'
'Grützmacher, Hansjörg'
_publ_section_title
;
 Anionic 1-Aza-3,4-diphospholides as redox active ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120274
_journal_paper_doi               10.1016/j.ica.2021.120274
_journal_volume                  520
_journal_year                    2021
_chemical_formula_moiety         'C36 H52 N2 O2 P4, 2(C4 H8 O)'
_chemical_formula_sum            'C44 H68 N2 O4 P4'
_chemical_formula_weight         812.88
_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     direct
_cell_angle_alpha                90
_cell_angle_beta                 110.991(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0208(7)
_cell_length_b                   20.0032(6)
_cell_length_c                   17.0841(7)
_cell_measurement_reflns_used    3164
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.0960
_cell_measurement_theta_min      1.5810
_cell_volume                     4473.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -87.00  30.00   1.00   90.00    --  -26.23   0.00-120.00  117
  2  ω    -94.00 -65.00   1.00   90.00    --  -26.23-179.00-120.00   29
  3  ω    -80.00  -1.00   1.00   90.00    --  -26.23 -38.00   0.00   79
  4  ω     59.00  86.00   1.00   90.00    --   26.70 179.00-120.00   27
  5  ω      5.00  81.00   1.00   90.00    --   26.70  57.00-180.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0013880000
_diffrn_orient_matrix_UB_12      0.0278841000
_diffrn_orient_matrix_UB_13      -0.0252312000
_diffrn_orient_matrix_UB_21      0.0540672000
_diffrn_orient_matrix_UB_22      0.0005588000
_diffrn_orient_matrix_UB_23      0.0184839000
_diffrn_orient_matrix_UB_31      0.0032106000
_diffrn_orient_matrix_UB_32      -0.0218990000
_diffrn_orient_matrix_UB_33      -0.0316127000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.1392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24180
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.633
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_recrystallization_method 'crystallized from THF'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1277P)²+0.1049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2326
_refine_ls_wR_factor_ref         0.2863
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4299
_reflns_number_total             8204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2-meso.cif
_cod_data_source_block           ppppiprb
_cod_original_cell_volume        4473.5(4)
_cod_database_code               1566180
_chemical_oxdiff_formula         C44H51N2O4P4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.955
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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. Uiso/Uaniso restraints and constraints
Uiso(O3) = Uiso(C40) = Uiso(C39) = Uiso(C38) = Uiso(C37) = Uiso(O4) = Uiso(C44)
= Uiso(C43) = Uiso(C42) = Uiso(C41)
Uiso(O5) = Uiso(C48) = Uiso(C47) = Uiso(C46) = Uiso(C45)
Uiso(O5) = Uiso(C45) = Uiso(C46) = Uiso(C47) = Uiso(C48) = Uiso(O6) = Uiso(C49)
= Uiso(C50) = Uiso(C51) = Uiso(C52) = Uiso(O7) = Uiso(C53) = Uiso(C54) =
Uiso(C55) = Uiso(C56)
3. Others
 1*[Sof(O5)+Sof(C45)+Sof(H45A)+Sof(H45B)+Sof(C46)+Sof(H46A)+Sof(H46B)+Sof(C47)+
 Sof(H47A)+Sof(H47B)+Sof(C48)+Sof(H48A)+Sof(H48B)]+1*[Sof(O6)+Sof(C49)+
 Sof(H49A)+Sof(H49B)+Sof(C50)+Sof(H50A)+Sof(H50B)+Sof(C51)+Sof(H51A)+Sof(H51B)+
 Sof(C52)+Sof(H52A)+Sof(H52B)]+1*[Sof(O7)+Sof(C53)+Sof(H53A)+Sof(H53B)+Sof(C54)+
 Sof(H54A)+Sof(H54B)+Sof(C55)+Sof(H55A)+Sof(H55B)+Sof(C56)+Sof(H56A)+Sof(H56B)]=
 1 with esd of 0.0001
 1*[Sof(O3)+Sof(C37)+Sof(H37A)+Sof(H37B)+Sof(C38)+Sof(H38A)+Sof(H38B)+Sof(C39)+
 Sof(H39A)+Sof(H39B)+Sof(C40)+Sof(H40A)+Sof(H40B)]+1*[Sof(O4)+Sof(C41)+
 Sof(H41A)+Sof(H41B)+Sof(C42)+Sof(H42A)+Sof(H42B)+Sof(C43)+Sof(H43A)+Sof(H43B)+
 Sof(C44)+Sof(H44A)+Sof(H44B)]=1 with esd of 0.0001
 Sof(O3)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=
 Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(1)
 Sof(O4)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(2)
 Sof(O5)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(3)
 Sof(O6)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(4)
 Sof(O7)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(5)
4.a Free rotating group:
 O3(C37,C38,C39,C40), O4(C41,C42,C43,C44), O5(C45,C46,C47,C48), O6(C49,C50,C51,
 C52), O7(C53,C54,C55,C56)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30)
4.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B)
4.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25)
4.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.020
_oxdiff_exptl_absorpt_empirical_full_min 0.813
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
P1 P 0.10922(12) 0.32194(8) 0.74918(9) 0.0396(4) Uani 1 1 d . . . . .
P2 P -0.01173(12) 0.24739(8) 0.71590(10) 0.0436(4) Uani 1 1 d . . . . .
P3 P 0.18719(12) 0.29305(7) 0.66099(8) 0.0357(4) Uani 1 1 d . . . . .
P4 P 0.31108(12) 0.36516(7) 0.70423(9) 0.0395(4) Uani 1 1 d . . . . .
O1 O 0.0632(3) 0.43989(19) 0.6655(2) 0.0453(10) Uani 1 1 d . . . . .
O2 O 0.2257(3) 0.17280(18) 0.7411(2) 0.0397(10) Uani 1 1 d . . . . .
N1 N -0.0714(3) 0.3668(2) 0.6373(2) 0.0297(10) Uani 1 1 d . . . . .
N2 N 0.3602(3) 0.2467(2) 0.7858(2) 0.0293(10) Uani 1 1 d . . . . .
C1 C 0.0309(4) 0.3851(3) 0.6779(3) 0.0386(14) Uani 1 1 d . . . . .
C2 C -0.1003(4) 0.3016(3) 0.6523(3) 0.0350(13) Uani 1 1 d . . . . .
C3 C 0.2605(4) 0.2281(3) 0.7348(3) 0.0346(13) Uani 1 1 d . . . . .
C4 C 0.3931(4) 0.3121(3) 0.7747(3) 0.0340(13) Uani 1 1 d . . . . .
C5 C 0.5015(4) 0.3360(3) 0.8252(3) 0.0379(14) Uani 1 1 d . . . . .
C6 C 0.5829(4) 0.2918(3) 0.8116(4) 0.0444(15) Uani 1 1 d . . . . .
H6A H 0.580247 0.247970 0.833564 0.067 Uiso 1 1 calc R U . . .
H6B H 0.649126 0.310970 0.839902 0.067 Uiso 1 1 calc R U . . .
H6C H 0.570486 0.288719 0.752669 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5171(5) 0.4069(3) 0.7975(4) 0.0579(18) Uani 1 1 d . . . . .
H7A H 0.507867 0.406483 0.739012 0.087 Uiso 1 1 calc R U . . .
H7B H 0.584890 0.421859 0.829575 0.087 Uiso 1 1 calc R U . . .
H7C H 0.468163 0.436555 0.806428 0.087 Uiso 1 1 calc R U . . .
C8 C 0.5174(4) 0.3400(3) 0.9191(3) 0.0423(14) Uani 1 1 d . . . . .
H8A H 0.465648 0.367975 0.926474 0.063 Uiso 1 1 calc R U . . .
H8B H 0.583550 0.358625 0.949339 0.063 Uiso 1 1 calc R U . . .
H8C H 0.513059 0.296008 0.939919 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4154(4) 0.1958(2) 0.8466(3) 0.0262(11) Uani 1 1 d . . . . .
C10 C 0.4697(4) 0.1462(3) 0.8223(3) 0.0352(13) Uani 1 1 d . . . . .
C11 C 0.5176(4) 0.0977(3) 0.8803(3) 0.0373(13) Uani 1 1 d . . . . .
H11 H 0.555442 0.064734 0.866248 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5105(4) 0.0968(3) 0.9589(3) 0.0404(14) Uani 1 1 d . . . . .
H12 H 0.545018 0.064338 0.997637 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4525(4) 0.1440(3) 0.9801(3) 0.0342(13) Uani 1 1 d . . . . .
H13 H 0.447278 0.142341 1.032844 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4015(4) 0.1941(3) 0.9246(3) 0.0303(12) Uani 1 1 d . . . . .
C15 C 0.4727(4) 0.1431(3) 0.7338(3) 0.0369(13) Uani 1 1 d . . . . .
H15 H 0.451741 0.186816 0.707175 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3966(5) 0.0912(3) 0.6831(3) 0.0422(14) Uani 1 1 d . . . . .
H16A H 0.412832 0.048572 0.710632 0.063 Uiso 1 1 calc R U . . .
H16B H 0.399937 0.087918 0.628099 0.063 Uiso 1 1 calc R U . . .
H16C H 0.328886 0.104112 0.678603 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5793(5) 0.1268(3) 0.7324(4) 0.0528(17) Uani 1 1 d . . . . .
H17A H 0.628462 0.157274 0.768449 0.079 Uiso 1 1 calc R U . . .
H17B H 0.578509 0.131148 0.676178 0.079 Uiso 1 1 calc R U . . .
H17C H 0.597454 0.081864 0.751601 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3307(4) 0.2410(3) 0.9470(3) 0.0352(13) Uani 1 1 d . . . . .
H18 H 0.316597 0.279041 0.908291 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3762(5) 0.2688(3) 1.0368(3) 0.0496(16) Uani 1 1 d . . . . .
H19A H 0.329249 0.299972 1.045978 0.074 Uiso 1 1 calc R U . . .
H19B H 0.439595 0.290996 1.044344 0.074 Uiso 1 1 calc R U . . .
H19C H 0.388225 0.232656 1.076199 0.074 Uiso 1 1 calc R U . . .
C20 C 0.2291(4) 0.2065(3) 0.9346(4) 0.0451(15) Uani 1 1 d . . . . .
H20A H 0.239841 0.171425 0.975270 0.068 Uiso 1 1 calc R U . . .
H20B H 0.201822 0.187886 0.879239 0.068 Uiso 1 1 calc R U . . .
H20C H 0.181779 0.238504 0.941697 0.068 Uiso 1 1 calc R U . . .
C21 C -0.1352(4) 0.4172(3) 0.5816(3) 0.0303(12) Uani 1 1 d . . . . .
C22 C -0.1822(4) 0.4664(3) 0.6136(3) 0.0391(14) Uani 1 1 d . . . . .
C23 C -0.2454(4) 0.5125(3) 0.5588(3) 0.0415(14) Uani 1 1 d . . . . .
H23 H -0.280429 0.543932 0.578415 0.050 Uiso 1 1 calc R U . . .
C24 C -0.2564(4) 0.5120(3) 0.4759(4) 0.0401(14) Uani 1 1 d . . . . .
H24 H -0.299798 0.542772 0.439467 0.048 Uiso 1 1 calc R U . . .
C25 C -0.2034(4) 0.4659(3) 0.4449(3) 0.0374(14) Uani 1 1 d . . . . .
H25 H -0.209814 0.467672 0.388873 0.045 Uiso 1 1 calc R U . . .
C26 C -0.1416(4) 0.4177(3) 0.4969(3) 0.0313(12) Uani 1 1 d . . . . .
C27 C -0.0800(4) 0.3708(3) 0.4639(3) 0.0365(13) Uani 1 1 d . . . . .
H27 H -0.058850 0.332689 0.502413 0.044 Uiso 1 1 calc R U . . .
C28 C -0.1388(5) 0.3438(3) 0.3773(3) 0.0528(17) Uani 1 1 d . . . . .
H28A H -0.202758 0.325729 0.376051 0.079 Uiso 1 1 calc R U . . .
H28B H -0.099706 0.309366 0.363706 0.079 Uiso 1 1 calc R U . . .
H28C H -0.151422 0.379370 0.337029 0.079 Uiso 1 1 calc R U . . .
C29 C 0.0159(5) 0.4055(3) 0.4628(4) 0.0481(16) Uani 1 1 d . . . . .
H29A H -0.002771 0.445053 0.428934 0.072 Uiso 1 1 calc R U . . .
H29B H 0.052945 0.375835 0.439880 0.072 Uiso 1 1 calc R U . . .
H29C H 0.058071 0.417526 0.518988 0.072 Uiso 1 1 calc R U . . .
C30 C -0.1610(5) 0.4724(3) 0.7090(3) 0.0523(18) Uani 1 1 d . . . . .
H30 H -0.130865 0.430437 0.736438 0.063 Uiso 1 1 calc R U . . .
C31 C -0.0825(6) 0.5293(4) 0.7434(4) 0.072(2) Uani 1 1 d . . . . .
H31A H -0.022375 0.519897 0.730814 0.107 Uiso 1 1 calc R U . . .
H31B H -0.064574 0.532591 0.802988 0.107 Uiso 1 1 calc R U . . .
H31C H -0.111799 0.570809 0.717631 0.107 Uiso 1 1 calc R U . . .
C32 C -0.2571(6) 0.4868(4) 0.7280(4) 0.075(2) Uani 1 1 d . . . . .
H32A H -0.283951 0.529659 0.705476 0.113 Uiso 1 1 calc R U . . .
H32B H -0.240841 0.486845 0.787548 0.113 Uiso 1 1 calc R U . . .
H32C H -0.307243 0.452869 0.702843 0.113 Uiso 1 1 calc R U . . .
C33 C -0.2120(5) 0.2788(3) 0.6158(3) 0.0441(15) Uani 1 1 d . . . . .
C34 C -0.2200(5) 0.2038(3) 0.6383(4) 0.066(2) Uani 1 1 d . . . . .
H34A H -0.287481 0.187538 0.607339 0.098 Uiso 1 1 calc R U . . .
H34B H -0.206565 0.199751 0.697245 0.098 Uiso 1 1 calc R U . . .
H34C H -0.170884 0.177943 0.623945 0.098 Uiso 1 1 calc R U . . .
C35 C -0.2545(5) 0.2803(3) 0.5183(3) 0.0523(17) Uani 1 1 d . . . . .
H35A H -0.209640 0.255699 0.497644 0.078 Uiso 1 1 calc R U . . .
H35B H -0.259039 0.325742 0.499301 0.078 Uiso 1 1 calc R U . . .
H35C H -0.321214 0.260301 0.497742 0.078 Uiso 1 1 calc R U . . .
C36 C -0.2795(5) 0.3198(4) 0.6491(4) 0.0571(18) Uani 1 1 d . . . . .
H36A H -0.283478 0.364776 0.628532 0.086 Uiso 1 1 calc R U . . .
H36B H -0.251350 0.320115 0.709250 0.086 Uiso 1 1 calc R U . . .
H36C H -0.346719 0.300612 0.630627 0.086 Uiso 1 1 calc R U . . .
O3 O 0.6379(7) 0.0218(5) 0.5955(7) 0.0833(14) Uiso 0.507(3) 1 d G . P A 2
C37 C 0.7404(9) 0.0363(6) 0.6518(5) 0.0833(14) Uiso 0.507(3) 1 d G . P A 2
H37A H 0.752227 0.017215 0.706624 0.100 Uiso 0.507(3) 1 calc R U P A 2
H37B H 0.751198 0.084225 0.657822 0.100 Uiso 0.507(3) 1 calc R U P A 2
C38 C 0.8126(6) 0.0049(6) 0.6126(7) 0.0833(14) Uiso 0.507(3) 1 d G . P A 2
H38A H 0.827280 -0.041429 0.629334 0.100 Uiso 0.507(3) 1 calc R U P A 2
H38B H 0.876185 0.029560 0.627404 0.100 Uiso 0.507(3) 1 calc R U P A 2
C39 C 0.7492(9) 0.0109(6) 0.5184(6) 0.0833(14) Uiso 0.507(3) 1 d G . P A 2
H39A H 0.754472 0.055323 0.497444 0.100 Uiso 0.507(3) 1 calc R U P A 2
H39B H 0.769944 -0.021919 0.485892 0.100 Uiso 0.507(3) 1 calc R U P A 2
C40 C 0.6410(7) -0.0030(6) 0.5170(6) 0.0833(14) Uiso 0.507(3) 1 d G . P A 2
H40A H 0.590754 0.019821 0.470204 0.100 Uiso 0.507(3) 1 calc R U P A 2
H40B H 0.626736 -0.050544 0.511778 0.100 Uiso 0.507(3) 1 calc R U P A 2
O4 O 0.7403(9) 0.0096(5) 0.6639(5) 0.0833(14) Uiso 0.493(3) 1 d G . P B 1
C41 C 0.8091(7) -0.0141(6) 0.6242(7) 0.0833(14) Uiso 0.493(3) 1 d G . P B 1
H41A H 0.862598 -0.041380 0.662808 0.100 Uiso 0.493(3) 1 calc R U P B 1
H41B H 0.840586 0.023337 0.606514 0.100 Uiso 0.493(3) 1 calc R U P B 1
C42 C 0.7444(10) -0.0555(6) 0.5482(7) 0.0833(14) Uiso 0.493(3) 1 d G . P B 1
H42A H 0.739397 -0.101730 0.563410 0.100 Uiso 0.493(3) 1 calc R U P B 1
H42B H 0.771894 -0.053841 0.503576 0.100 Uiso 0.493(3) 1 calc R U P B 1
C43 C 0.6405(8) -0.0198(7) 0.5229(6) 0.0833(14) Uiso 0.493(3) 1 d G . P B 1
H43A H 0.638845 0.019856 0.489688 0.100 Uiso 0.493(3) 1 calc R U P B 1
H43B H 0.584895 -0.049237 0.491888 0.100 Uiso 0.493(3) 1 calc R U P B 1
C44 C 0.6362(8) -0.0017(6) 0.6089(8) 0.0833(14) Uiso 0.493(3) 1 d G . P B 1
H44A H 0.595556 0.038324 0.604791 0.100 Uiso 0.493(3) 1 calc R U P B 1
H44B H 0.605977 -0.037884 0.629823 0.100 Uiso 0.493(3) 1 calc R U P B 1
O5 O -0.0216(12) 0.3640(7) 0.9010(8) 0.112(2) Uiso 0.407(3) 1 d G . P C 3
C45 C 0.0639(9) 0.3689(9) 0.9791(10) 0.112(2) Uiso 0.407(3) 1 d G . P C 3
H45A H 0.118278 0.395199 0.971840 0.134 Uiso 0.407(3) 1 calc R U P C 3
H45B H 0.090335 0.324790 0.999034 0.134 Uiso 0.407(3) 1 calc R U P C 3
C46 C 0.0236(13) 0.4030(10) 1.0416(8) 0.112(2) Uiso 0.407(3) 1 d G . P C 3
H46A H 0.027211 0.451329 1.038561 0.134 Uiso 0.407(3) 1 calc R U P C 3
H46B H 0.060972 0.388616 1.098672 0.134 Uiso 0.407(3) 1 calc R U P C 3
C47 C -0.0877(12) 0.3784(10) 1.0107(10) 0.112(2) Uiso 0.407(3) 1 d G . P C 3
H47A H -0.092669 0.333808 1.031226 0.134 Uiso 0.407(3) 1 calc R U P C 3
H47B H -0.131098 0.408540 1.027385 0.134 Uiso 0.407(3) 1 calc R U P C 3
C48 C -0.1149(9) 0.3787(9) 0.9153(9) 0.112(2) Uiso 0.407(3) 1 d G . P C 3
H48A H -0.166395 0.345209 0.888977 0.134 Uiso 0.407(3) 1 calc R U P C 3
H48B H -0.141163 0.422155 0.892218 0.134 Uiso 0.407(3) 1 calc R U P C 3
O6 O -0.0029(15) 0.3193(7) 0.9774(13) 0.112(2) Uiso 0.316(3) 1 d G . P D 4
C49 C 0.0650(14) 0.3680(11) 1.0318(12) 0.112(2) Uiso 0.316(3) 1 d G . P D 4
H49A H 0.135103 0.358981 1.037352 0.134 Uiso 0.316(3) 1 calc R U P D 4
H49B H 0.060243 0.366790 1.087001 0.134 Uiso 0.316(3) 1 calc R U P D 4
C50 C 0.0309(18) 0.4365(8) 0.9906(15) 0.112(2) Uiso 0.316(3) 1 d G . P D 4
H50A H 0.063529 0.446889 0.950709 0.134 Uiso 0.316(3) 1 calc R U P D 4
H50B H 0.045349 0.471790 1.032170 0.134 Uiso 0.316(3) 1 calc R U P D 4
C51 C -0.0847(16) 0.4257(9) 0.9467(15) 0.112(2) Uiso 0.316(3) 1 d G . P D 4
H51A H -0.120662 0.430881 0.985364 0.134 Uiso 0.316(3) 1 calc R U P D 4
H51B H -0.113302 0.456221 0.899967 0.134 Uiso 0.316(3) 1 calc R U P D 4
C52 C -0.0884(15) 0.3531(10) 0.9166(13) 0.112(2) Uiso 0.316(3) 1 d G . P D 4
H52A H -0.152128 0.332065 0.913244 0.134 Uiso 0.316(3) 1 calc R U P D 4
H52B H -0.082987 0.351519 0.861574 0.134 Uiso 0.316(3) 1 calc R U P D 4
O7 O 0.0406(14) 0.3700(11) 1.0462(12) 0.112(2) Uiso 0.277(3) 1 d G . P E 5
C53 C 0.0303(18) 0.3335(13) 0.9707(15) 0.112(2) Uiso 0.277(3) 1 d G . P E 5
H53A H 0.058224 0.288778 0.984341 0.134 Uiso 0.277(3) 1 calc R U P E 5
H53B H 0.066372 0.356231 0.939489 0.134 Uiso 0.277(3) 1 calc R U P E 5
C54 C -0.085(2) 0.3303(12) 0.9192(14) 0.112(2) Uiso 0.277(3) 1 d G . P E 5
H54A H -0.116365 0.292110 0.934850 0.134 Uiso 0.277(3) 1 calc R U P E 5
H54B H -0.097326 0.328511 0.859517 0.134 Uiso 0.277(3) 1 calc R U P E 5
C55 C -0.1221(16) 0.3965(13) 0.9438(15) 0.112(2) Uiso 0.277(3) 1 d G . P E 5
H55A H -0.110353 0.433822 0.912049 0.134 Uiso 0.277(3) 1 calc R U P E 5
H55B H -0.194120 0.394471 0.935767 0.134 Uiso 0.277(3) 1 calc R U P E 5
C56 C -0.0553(19) 0.4016(12) 1.0370(14) 0.112(2) Uiso 0.277(3) 1 d G . P E 5
H56A H -0.044555 0.448039 1.054237 0.134 Uiso 0.277(3) 1 calc R U P E 5
H56B H -0.087787 0.378982 1.071074 0.134 Uiso 0.277(3) 1 calc R U P E 5
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_
_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
P2 P1 P3 99.82(8) . .
C1 P1 P2 94.2(2) . .
C1 P1 P3 92.99(18) . .
C2 P2 P1 93.0(2) . .
P4 P3 P1 97.11(8) . .
C3 P3 P1 90.51(17) . .
C3 P3 P4 93.0(2) . .
C4 P4 P3 94.7(2) . .
C1 N1 C2 117.4(4) . .
C1 N1 C21 115.2(4) . .
C2 N1 C21 127.4(4) . .
C3 N2 C4 117.3(4) . .
C3 N2 C9 114.3(4) . .
C4 N2 C9 128.4(4) . .
O1 C1 P1 124.0(4) . .
O1 C1 N1 121.4(5) . .
N1 C1 P1 114.5(4) . .
N1 C2 P2 120.6(4) . .
N1 C2 C33 121.2(5) . .
C33 C2 P2 118.2(4) . .
O2 C3 P3 123.5(4) . .
O2 C3 N2 121.4(5) . .
N2 C3 P3 115.1(4) . .
N2 C4 P4 119.8(4) . .
N2 C4 C5 121.1(5) . .
C5 C4 P4 119.1(4) . .
C4 C5 C7 109.6(5) . .
C4 C5 C8 110.4(4) . .
C6 C5 C4 112.3(4) . .
C6 C5 C7 106.9(5) . .
C6 C5 C8 110.6(5) . .
C7 C5 C8 106.8(5) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 N2 119.1(4) . .
C10 C9 C14 122.4(5) . .
C14 C9 N2 118.0(4) . .
C9 C10 C15 122.2(5) . .
C11 C10 C9 117.5(5) . .
C11 C10 C15 120.3(5) . .
C10 C11 H11 119.3 . .
C10 C11 C12 121.4(5) . .
C12 C11 H11 119.3 . .
C11 C12 H12 119.9 . .
C13 C12 C11 120.2(5) . .
C13 C12 H12 119.9 . .
C12 C13 H13 119.2 . .
C12 C13 C14 121.5(5) . .
C14 C13 H13 119.2 . .
C9 C14 C18 123.2(4) . .
C13 C14 C9 116.7(5) . .
C13 C14 C18 120.0(4) . .
C10 C15 H15 108.3 . .
C10 C15 C17 113.3(5) . .
C16 C15 C10 109.2(4) . .
C16 C15 H15 108.3 . .
C16 C15 C17 109.5(5) . .
C17 C15 H15 108.3 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18 107.7 . .
C14 C18 C19 113.7(5) . .
C14 C18 C20 110.4(4) . .
C19 C18 H18 107.7 . .
C20 C18 H18 107.7 . .
C20 C18 C19 109.5(5) . .
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 . .
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 . .
C22 C21 N1 119.8(4) . .
C22 C21 C26 121.8(5) . .
C26 C21 N1 118.2(4) . .
C21 C22 C30 121.7(5) . .
C23 C22 C21 118.8(5) . .
C23 C22 C30 119.5(5) . .
C22 C23 H23 120.0 . .
C24 C23 C22 120.1(5) . .
C24 C23 H23 120.0 . .
C23 C24 H24 119.4 . .
C23 C24 C25 121.2(5) . .
C25 C24 H24 119.4 . .
C24 C25 H25 119.6 . .
C26 C25 C24 120.7(5) . .
C26 C25 H25 119.6 . .
C21 C26 C27 122.6(5) . .
C25 C26 C21 117.1(5) . .
C25 C26 C27 120.1(4) . .
C26 C27 H27 107.9 . .
C26 C27 C29 110.3(5) . .
C28 C27 C26 113.6(5) . .
C28 C27 H27 107.9 . .
C28 C27 C29 109.0(5) . .
C29 C27 H27 107.9 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C22 C30 H30 108.8 . .
C31 C30 C22 107.3(5) . .
C31 C30 H30 108.8 . .
C32 C30 C22 112.8(5) . .
C32 C30 H30 108.8 . .
C32 C30 C31 110.1(6) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C2 C33 C34 109.8(5) . .
C2 C33 C35 111.9(5) . .
C35 C33 C34 104.3(5) . .
C36 C33 C2 111.9(5) . .
C36 C33 C34 108.6(5) . .
C36 C33 C35 109.9(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 . .
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 . .
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 . .
C37 O3 C40 109.4 . .
O3 C37 H37A 110.4 . .
O3 C37 H37B 110.4 . .
O3 C37 C38 106.4 . .
H37A C37 H37B 108.6 . .
C38 C37 H37A 110.4 . .
C38 C37 H37B 110.4 . .
C37 C38 H38A 111.5 . .
C37 C38 H38B 111.5 . .
C37 C38 C39 101.5 . .
H38A C38 H38B 109.3 . .
C39 C38 H38A 111.5 . .
C39 C38 H38B 111.5 . .
C38 C39 H39A 111.5 . .
C38 C39 H39B 111.5 . .
H39A C39 H39B 109.3 . .
C40 C39 C38 101.5 . .
C40 C39 H39A 111.5 . .
C40 C39 H39B 111.5 . .
O3 C40 C39 106.4 . .
O3 C40 H40A 110.5 . .
O3 C40 H40B 110.5 . .
C39 C40 H40A 110.5 . .
C39 C40 H40B 110.5 . .
H40A C40 H40B 108.6 . .
C44 O4 C41 109.5 . .
O4 C41 H41A 110.5 . .
O4 C41 H41B 110.5 . .
O4 C41 C42 106.4 . .
H41A C41 H41B 108.6 . .
C42 C41 H41A 110.5 . .
C42 C41 H41B 110.5 . .
C41 C42 H42A 111.5 . .
C41 C42 H42B 111.5 . .
C41 C42 C43 101.5 . .
H42A C42 H42B 109.3 . .
C43 C42 H42A 111.5 . .
C43 C42 H42B 111.5 . .
C42 C43 H43A 111.5 . .
C42 C43 H43B 111.5 . .
H43A C43 H43B 109.3 . .
C44 C43 C42 101.5 . .
C44 C43 H43A 111.5 . .
C44 C43 H43B 111.5 . .
O4 C44 C43 106.4 . .
O4 C44 H44A 110.4 . .
O4 C44 H44B 110.4 . .
C43 C44 H44A 110.4 . .
C43 C44 H44B 110.4 . .
H44A C44 H44B 108.6 . .
C45 O5 C48 109.4 . .
O5 C45 H45A 110.4 . .
O5 C45 H45B 110.4 . .
O5 C45 C46 106.4 . .
H45A C45 H45B 108.6 . .
C46 C45 H45A 110.4 . .
C46 C45 H45B 110.4 . .
C45 C46 H46A 111.5 . .
C45 C46 H46B 111.5 . .
C45 C46 C47 101.5 . .
H46A C46 H46B 109.3 . .
C47 C46 H46A 111.5 . .
C47 C46 H46B 111.5 . .
C46 C47 H47A 111.5 . .
C46 C47 H47B 111.5 . .
H47A C47 H47B 109.3 . .
C48 C47 C46 101.5 . .
C48 C47 H47A 111.5 . .
C48 C47 H47B 111.5 . .
O5 C48 C47 106.4 . .
O5 C48 H48A 110.4 . .
O5 C48 H48B 110.4 . .
C47 C48 H48A 110.4 . .
C47 C48 H48B 110.4 . .
H48A C48 H48B 108.6 . .
C52 O6 C49 109.5 . .
O6 C49 H49A 110.4 . .
O6 C49 H49B 110.4 . .
O6 C49 C50 106.4 . .
H49A C49 H49B 108.6 . .
C50 C49 H49A 110.4 . .
C50 C49 H49B 110.4 . .
C49 C50 H50A 111.5 . .
C49 C50 H50B 111.5 . .
C49 C50 C51 101.5 . .
H50A C50 H50B 109.3 . .
C51 C50 H50A 111.5 . .
C51 C50 H50B 111.5 . .
C50 C51 H51A 111.5 . .
C50 C51 H51B 111.5 . .
H51A C51 H51B 109.3 . .
C52 C51 C50 101.5 . .
C52 C51 H51A 111.5 . .
C52 C51 H51B 111.5 . .
O6 C52 C51 106.4 . .
O6 C52 H52A 110.5 . .
O6 C52 H52B 110.5 . .
C51 C52 H52A 110.5 . .
C51 C52 H52B 110.5 . .
H52A C52 H52B 108.6 . .
C56 O7 C53 109.5 . .
O7 C53 H53A 110.5 . .
O7 C53 H53B 110.5 . .
O7 C53 C54 106.4 . .
H53A C53 H53B 108.6 . .
C54 C53 H53A 110.5 . .
C54 C53 H53B 110.5 . .
C53 C54 H54A 111.5 . .
C53 C54 H54B 111.5 . .
C53 C54 C55 101.5 . .
H54A C54 H54B 109.3 . .
C55 C54 H54A 111.5 . .
C55 C54 H54B 111.5 . .
C54 C55 H55A 111.5 . .
C54 C55 H55B 111.5 . .
H55A C55 H55B 109.3 . .
C56 C55 C54 101.5 . .
C56 C55 H55A 111.5 . .
C56 C55 H55B 111.5 . .
O7 C56 C55 106.4 . .
O7 C56 H56A 110.4 . .
O7 C56 H56B 110.4 . .
C55 C56 H56A 110.4 . .
C55 C56 H56B 110.4 . .
H56A C56 H56B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 P2 2.175(2) .
P1 P3 2.231(2) .
P1 C1 1.824(6) .
P2 C2 1.713(5) .
P3 P4 2.174(2) .
P3 C3 1.845(6) .
P4 C4 1.705(6) .
O1 C1 1.233(6) .
O2 C3 1.230(6) .
N1 C1 1.400(7) .
N1 C2 1.417(7) .
N1 C21 1.453(6) .
N2 C3 1.406(7) .
N2 C4 1.422(6) .
N2 C9 1.464(6) .
C2 C33 1.532(8) .
C4 C5 1.531(8) .
C5 C6 1.526(8) .
C5 C7 1.535(7) .
C5 C8 1.539(7) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.401(7) .
C9 C14 1.414(7) .
C10 C11 1.379(7) .
C10 C15 1.528(7) .
C11 H11 0.9300 .
C11 C12 1.382(8) .
C12 H12 0.9300 .
C12 C13 1.376(7) .
C13 H13 0.9300 .
C13 C14 1.388(7) .
C14 C18 1.511(7) .
C15 H15 0.9800 .
C15 C16 1.519(7) .
C15 C17 1.539(8) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18 0.9800 .
C18 C19 1.539(7) .
C18 C20 1.529(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.400(7) .
C21 C26 1.416(7) .
C22 C23 1.386(8) .
C22 C30 1.554(7) .
C23 H23 0.9300 .
C23 C24 1.369(7) .
C24 H24 0.9300 .
C24 C25 1.402(8) .
C25 H25 0.9300 .
C25 C26 1.385(7) .
C26 C27 1.515(7) .
C27 H27 0.9800 .
C27 C28 1.513(7) .
C27 C29 1.519(8) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30 0.9800 .
C30 C31 1.546(10) .
C30 C32 1.522(9) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.563(8) .
C33 C35 1.556(8) .
C33 C36 1.509(8) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
O3 C37 1.4437 .
O3 C40 1.4440 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C38 1.5340 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 C39 1.5387 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C40 1.5342 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
O4 C41 1.4433 .
O4 C44 1.4429 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.5343 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 C43 1.5389 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44 1.5349 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O5 C45 1.4434 .
O5 C48 1.4440 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 C46 1.5359 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 C47 1.5385 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 C48 1.5350 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
O6 C49 1.4437 .
O6 C52 1.4428 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 C50 1.5348 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 C51 1.5389 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 C52 1.5354 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
O7 C53 1.4436 .
O7 C56 1.4427 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 C54 1.5351 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C54 C55 1.5388 .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C55 C56 1.5348 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
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
P1 P2 C2 N1 4.4(4) . . . .
P1 P2 C2 C33 -172.7(4) . . . .
P1 P3 C3 O2 80.5(4) . . . .
P1 P3 C3 N2 -98.1(4) . . . .
P2 P1 C1 O1 -175.1(5) . . . .
P2 P1 C1 N1 5.2(4) . . . .
P2 C2 C33 C34 -6.2(6) . . . .
P2 C2 C33 C35 -121.5(5) . . . .
P2 C2 C33 C36 114.5(5) . . . .
P3 P1 C1 O1 -75.0(5) . . . .
P3 P1 C1 N1 105.2(4) . . . .
P3 P4 C4 N2 -2.4(4) . . . .
P3 P4 C4 C5 177.7(4) . . . .
P4 P3 C3 O2 177.7(4) . . . .
P4 P3 C3 N2 -1.0(4) . . . .
P4 C4 C5 C6 -121.3(4) . . . .
P4 C4 C5 C7 -2.7(6) . . . .
P4 C4 C5 C8 114.7(4) . . . .
N1 C2 C33 C34 176.8(5) . . . .
N1 C2 C33 C35 61.4(7) . . . .
N1 C2 C33 C36 -62.5(6) . . . .
N1 C21 C22 C23 -177.9(5) . . . .
N1 C21 C22 C30 5.0(8) . . . .
N1 C21 C26 C25 179.6(4) . . . .
N1 C21 C26 C27 -3.8(7) . . . .
N2 C4 C5 C6 58.7(6) . . . .
N2 C4 C5 C7 177.4(5) . . . .
N2 C4 C5 C8 -65.2(6) . . . .
N2 C9 C10 C11 -177.6(4) . . . .
N2 C9 C10 C15 -0.5(7) . . . .
N2 C9 C14 C13 178.2(4) . . . .
N2 C9 C14 C18 1.5(7) . . . .
C1 N1 C2 P2 -1.5(6) . . . .
C1 N1 C2 C33 175.5(5) . . . .
C1 N1 C21 C22 -86.6(6) . . . .
C1 N1 C21 C26 88.7(6) . . . .
C2 N1 C1 P1 -3.3(6) . . . .
C2 N1 C1 O1 176.9(5) . . . .
C2 N1 C21 C22 95.8(6) . . . .
C2 N1 C21 C26 -88.9(6) . . . .
C3 N2 C4 P4 2.1(6) . . . .
C3 N2 C4 C5 -177.9(4) . . . .
C3 N2 C9 C10 86.7(6) . . . .
C3 N2 C9 C14 -85.9(5) . . . .
C4 N2 C3 P3 -0.4(6) . . . .
C4 N2 C3 O2 -179.1(4) . . . .
C4 N2 C9 C10 -96.1(6) . . . .
C4 N2 C9 C14 91.4(6) . . . .
C9 N2 C3 P3 177.2(3) . . . .
C9 N2 C3 O2 -1.5(7) . . . .
C9 N2 C4 P4 -175.1(4) . . . .
C9 N2 C4 C5 4.9(7) . . . .
C9 C10 C11 C12 1.4(8) . . . .
C9 C10 C15 C16 -99.6(6) . . . .
C9 C10 C15 C17 138.1(5) . . . .
C9 C14 C18 C19 -137.3(5) . . . .
C9 C14 C18 C20 99.3(6) . . . .
C10 C9 C14 C13 5.9(7) . . . .
C10 C9 C14 C18 -170.8(5) . . . .
C10 C11 C12 C13 1.8(8) . . . .
C11 C10 C15 C16 77.5(6) . . . .
C11 C10 C15 C17 -44.8(7) . . . .
C11 C12 C13 C14 -1.3(8) . . . .
C12 C13 C14 C9 -2.4(8) . . . .
C12 C13 C14 C18 174.3(5) . . . .
C13 C14 C18 C19 46.2(7) . . . .
C13 C14 C18 C20 -77.3(6) . . . .
C14 C9 C10 C11 -5.4(8) . . . .
C14 C9 C10 C15 171.7(5) . . . .
C15 C10 C11 C12 -175.8(5) . . . .
C21 N1 C1 P1 178.9(3) . . . .
C21 N1 C1 O1 -0.9(7) . . . .
C21 N1 C2 P2 176.0(4) . . . .
C21 N1 C2 C33 -7.0(8) . . . .
C21 C22 C23 C24 -3.8(8) . . . .
C21 C22 C30 C31 99.9(6) . . . .
C21 C22 C30 C32 -138.6(6) . . . .
C21 C26 C27 C28 140.3(5) . . . .
C21 C26 C27 C29 -97.0(6) . . . .
C22 C21 C26 C25 -5.2(8) . . . .
C22 C21 C26 C27 171.4(5) . . . .
C22 C23 C24 C25 -0.9(9) . . . .
C23 C22 C30 C31 -77.1(7) . . . .
C23 C22 C30 C32 44.3(8) . . . .
C23 C24 C25 C26 2.7(8) . . . .
C24 C25 C26 C21 0.3(7) . . . .
C24 C25 C26 C27 -176.4(5) . . . .
C25 C26 C27 C28 -43.2(7) . . . .
C25 C26 C27 C29 79.5(6) . . . .
C26 C21 C22 C23 7.0(8) . . . .
C26 C21 C22 C30 -170.1(5) . . . .
C30 C22 C23 C24 173.3(6) . . . .
O3 C37 C38 C39 31.5 . . . .
C37 O3 C40 C39 -12.4 . . . .
C37 C38 C39 C40 -37.5 . . . .
C38 C39 C40 O3 31.6 . . . .
C40 O3 C37 C38 -12.3 . . . .
O4 C41 C42 C43 31.5 . . . .
C41 O4 C44 C43 -12.4 . . . .
C41 C42 C43 C44 -37.4 . . . .
C42 C43 C44 O4 31.5 . . . .
C44 O4 C41 C42 -12.3 . . . .
O5 C45 C46 C47 31.6 . . . .
C45 O5 C48 C47 -12.3 . . . .
C45 C46 C47 C48 -37.4 . . . .
C46 C47 C48 O5 31.5 . . . .
C48 O5 C45 C46 -12.4 . . . .
O6 C49 C50 C51 31.5 . . . .
C49 O6 C52 C51 -12.4 . . . .
C49 C50 C51 C52 -37.4 . . . .
C50 C51 C52 O6 31.6 . . . .
C52 O6 C49 C50 -12.3 . . . .
O7 C53 C54 C55 31.6 . . . .
C53 O7 C56 C55 -12.4 . . . .
C53 C54 C55 C56 -37.4 . . . .
C54 C55 C56 O7 31.6 . . . .
C56 O7 C53 C54 -12.3 . . . .
