#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:28:38 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717880.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_7717880
loop_
_publ_author_name
'Goyal, Manu'
'Negi, Chandrakala'
'Garg, Nitish Kumar'
'Jain, Shalender'
'Singh, Sanjay'
_publ_section_title
;
 Reactions of chalcogens and borane with phosphazane macrocycles assembled
 from diethanolamine and P₂N₂ building blocks.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4089
_journal_page_last               4095
_journal_paper_doi               10.1039/d4dt03229b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'2(C7 H5 Cl O2), 2(C13 H29 N3 O4 P2), 2(C4 H8 O)'
_chemical_formula_sum            'C48 H84 Cl2 N6 O14 P4'
_chemical_formula_weight         1163.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-12-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-20 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                94.818(4)
_cell_angle_beta                 99.230(4)
_cell_angle_gamma                115.342(4)
_cell_formula_units_Z            2
_cell_length_a                   14.2255(7)
_cell_length_b                   15.0529(7)
_cell_length_c                   15.8213(8)
_cell_measurement_reflns_used    6305
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      24.5240
_cell_measurement_theta_min      2.6460
_cell_volume                     2977.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.99(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00  63.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-150.00  624
  3  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00   0.00  624
  4  ω    -64.00 118.10   0.30   10.00    --   29.89  54.00 -60.00  607
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'compound 3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36012
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.054
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         2.648
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10511
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1304P)²+3.5108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7499
_reflns_number_total             10511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03229b2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 7717876--7717880.cif.'
_cod_database_code               7717880
_shelx_shelxl_version_number     2014/7
_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   0.946
_shelx_estimated_absorpt_t_min   0.943
_olex2_refinement_description
;
1. Restrained distances
 C34-C32
 1.45 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32) =
Uanis(C34)
Uanis(O10) = Uanis(O9)
Uanis(O15) = Uanis(O49)
3. Others
 Sof(H31C)=Sof(H31D)=Sof(H34C)=Sof(H34D)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(O49)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(O15)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B), C19(H19A,
 H19B), C21(H21A,H21B), C22(H22A,H22B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31C,H31D), C31(H31A,H31B), C34(H34A,H34B),
  C34(H34C,H34D), C32(H32A,H32B), C33(H33A,H33B), C16(H16A,H16B), C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C44(H44), C45(H45), C48(H48), C36(H36), C37(H37), C38(H38), C41(H41)
4.c Tetrahedral OH refined with riding coordinates:
 O10(H10), O12(H12)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C50(H50A,H50B,H50C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl 0.16867(10) -0.14764(8) 0.40538(8) 0.0511(3) Uani 1 1 d . . . . .
O9 O 0.3549(2) 0.3187(2) 0.42339(18) 0.0387(5) Uani 1 1 d . . . . .
O10 O 0.3394(2) 0.2315(2) 0.53324(19) 0.0387(5) Uani 1 1 d . . . . .
H10 H 0.3600 0.2875 0.5640 0.058 Uiso 1 1 calc R U . . .
C42 C 0.2031(3) -0.0363(3) 0.3643(3) 0.0346(9) Uani 1 1 d . . . . .
C43 C 0.1916(4) -0.0394(3) 0.2753(3) 0.0431(11) Uani 1 1 d . . . . .
H43 H 0.1642 -0.1010 0.2367 0.052 Uiso 1 1 calc R U . . .
C44 C 0.2213(4) 0.0504(3) 0.2441(3) 0.0442(11) Uani 1 1 d . . . . .
H44 H 0.2137 0.0500 0.1833 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2617(3) 0.1404(3) 0.3004(3) 0.0374(9) Uani 1 1 d . . . . .
H45 H 0.2812 0.2009 0.2779 0.045 Uiso 1 1 calc R U . . .
C46 C 0.2737(3) 0.1421(3) 0.3897(3) 0.0303(8) Uani 1 1 d . . . . .
C47 C 0.3263(3) 0.2398(3) 0.4526(2) 0.0306(8) Uani 1 1 d . . . . .
C48 C 0.2434(3) 0.0523(3) 0.4209(3) 0.0305(8) Uani 1 1 d . . . . .
H48 H 0.2506 0.0522 0.4816 0.037 Uiso 1 1 calc R U . . .
Cl2 Cl 0.45616(10) 0.12332(8) 0.09071(8) 0.0506(3) Uani 1 1 d . . . . .
O11 O 0.1012(2) -0.3234(2) -0.02427(18) 0.0391(7) Uani 1 1 d . . . . .
O12 O 0.1569(2) -0.2295(2) 0.10846(18) 0.0371(7) Uani 1 1 d . . . . .
H12 H 0.1458 -0.2825 0.1280 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3645(3) 0.0150(3) 0.0172(3) 0.0378(10) Uani 1 1 d . . . . .
C36 C 0.3618(4) 0.0132(3) -0.0709(3) 0.0497(12) Uani 1 1 d . . . . .
H36 H 0.4079 0.0693 -0.0922 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2880(4) -0.0751(3) -0.1271(3) 0.0533(13) Uani 1 1 d . . . . .
H37 H 0.2831 -0.0785 -0.1879 0.064 Uiso 1 1 calc R U . . .
C38 C 0.2227(4) -0.1568(3) -0.0959(3) 0.0419(10) Uani 1 1 d . . . . .
H38 H 0.1748 -0.2163 -0.1353 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2260(3) -0.1532(3) -0.0069(2) 0.0295(8) Uani 1 1 d . . . . .
C40 C 0.1544(3) -0.2436(3) 0.0281(3) 0.0299(8) Uani 1 1 d . . . . .
C41 C 0.2987(3) -0.0658(3) 0.0503(3) 0.0313(9) Uani 1 1 d . . . . .
H41 H 0.3028 -0.0618 0.1111 0.038 Uiso 1 1 calc R U . . .
P1 P -0.21495(7) 0.61430(7) 0.07539(6) 0.0247(2) Uani 1 1 d . . . . .
P2 P 0.27692(7) 0.45316(7) 0.08135(6) 0.0246(2) Uani 1 1 d . . . . .
O3 O -0.2582(2) 0.6586(2) 0.13514(16) 0.0308(6) Uani 1 1 d . . . . .
O1 O -0.1107(2) 0.60900(19) 0.12248(15) 0.0274(6) Uani 1 1 d . . . . .
O2 O 0.21227(19) 0.49634(19) 0.12947(15) 0.0267(6) Uani 1 1 d . . . . .
O4 O 0.3689(2) 0.4625(2) 0.14485(16) 0.0316(6) Uani 1 1 d . . . . .
N1 N -0.1946(2) 0.6563(2) -0.01796(19) 0.0248(7) Uani 1 1 d . . . . .
N3 N 0.0947(2) 0.6176(2) 0.19050(18) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.2898(2) 0.4970(2) -0.01208(19) 0.0254(7) Uani 1 1 d . . . . .
C1 C -0.1541(3) 0.7600(3) -0.0381(2) 0.0291(8) Uani 1 1 d . . . . .
C2 C -0.2447(4) 0.7900(3) -0.0495(3) 0.0420(10) Uani 1 1 d . . . . .
H2A H -0.3014 0.7454 -0.0990 0.063 Uiso 1 1 calc R U . . .
H2B H -0.2176 0.8588 -0.0602 0.063 Uiso 1 1 calc R U . . .
H2C H -0.2730 0.7849 0.0034 0.063 Uiso 1 1 calc R U . . .
C3 C -0.0634(3) 0.8301(3) 0.0386(3) 0.0359(9) Uani 1 1 d . . . . .
H3A H -0.0915 0.8289 0.0914 0.054 Uiso 1 1 calc R U . . .
H3B H -0.0332 0.8981 0.0260 0.054 Uiso 1 1 calc R U . . .
H3C H -0.0078 0.8077 0.0474 0.054 Uiso 1 1 calc R U . . .
C4 C -0.1118(4) 0.7605(3) -0.1203(3) 0.0393(10) Uani 1 1 d . . . . .
H4A H -0.0568 0.7373 -0.1118 0.059 Uiso 1 1 calc R U . . .
H4B H -0.0810 0.8284 -0.1333 0.059 Uiso 1 1 calc R U . . .
H4C H -0.1702 0.7160 -0.1688 0.059 Uiso 1 1 calc R U . . .
C5 C -0.0481(3) 0.6688(3) 0.2075(2) 0.0268(8) Uani 1 1 d . . . . .
H5A H -0.0960 0.6712 0.2457 0.032 Uiso 1 1 calc R U . . .
H5B H -0.0015 0.7379 0.2011 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0181(3) 0.6210(3) 0.2462(2) 0.0265(8) Uani 1 1 d . . . . .
H6A H -0.0295 0.5522 0.2525 0.032 Uiso 1 1 calc R U . . .
H6B H 0.0593 0.6588 0.3048 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2054(3) 0.6558(3) 0.2436(2) 0.0309(9) Uani 1 1 d . . . . .
H7A H 0.2265 0.7209 0.2785 0.046 Uiso 1 1 calc R U . . .
H7B H 0.2546 0.6626 0.2050 0.046 Uiso 1 1 calc R U . . .
H7C H 0.2076 0.6088 0.2823 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0532(3) 0.5144(3) 0.1411(2) 0.0280(8) Uani 1 1 d . . . . .
H8A H -0.0197 0.4941 0.1070 0.034 Uiso 1 1 calc R U . . .
H8B H 0.0478 0.4683 0.1832 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1200(3) 0.5025(3) 0.0800(2) 0.0271(8) Uani 1 1 d . . . . .
H9A H 0.0769 0.4412 0.0362 0.033 Uiso 1 1 calc R U . . .
H9B H 0.1441 0.5602 0.0491 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3581(3) 0.5968(3) -0.0331(2) 0.0277(8) Uani 1 1 d . . . . .
C11 C 0.2937(3) 0.6167(3) -0.1097(3) 0.0340(9) Uani 1 1 d . . . . .
H11A H 0.3360 0.6832 -0.1222 0.051 Uiso 1 1 calc R U . . .
H11B H 0.2279 0.6131 -0.0950 0.051 Uiso 1 1 calc R U . . .
H11C H 0.2758 0.5665 -0.1609 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4578(3) 0.5951(3) -0.0552(3) 0.0433(11) Uani 1 1 d . . . . .
H12A H 0.4372 0.5409 -0.1038 0.065 Uiso 1 1 calc R U . . .
H12B H 0.4987 0.5844 -0.0045 0.065 Uiso 1 1 calc R U . . .
H12C H 0.5018 0.6589 -0.0716 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3890(4) 0.6760(3) 0.0470(3) 0.0409(10) Uani 1 1 d . . . . .
H13A H 0.4337 0.7419 0.0345 0.061 Uiso 1 1 calc R U . . .
H13B H 0.4285 0.6615 0.0960 0.061 Uiso 1 1 calc R U . . .
H13C H 0.3244 0.6754 0.0617 0.061 Uiso 1 1 calc R U . . .
P3 P 0.24472(8) 0.58246(8) 0.47247(6) 0.0270(3) Uani 1 1 d . . . . .
P4 P 0.76430(7) 0.50210(7) 0.40020(6) 0.0243(2) Uani 1 1 d . . . . .
O7 O 0.1840(2) 0.6327(2) 0.43485(18) 0.0374(7) Uani 1 1 d . . . . .
O6 O 0.3276(2) 0.58698(19) 0.41494(16) 0.0273(6) Uani 1 1 d . . . . .
O5 O 0.6805(2) 0.54465(19) 0.37942(16) 0.0280(6) Uani 1 1 d . . . . .
O8 O 0.8320(2) 0.5187(2) 0.33654(16) 0.0303(6) Uani 1 1 d . . . . .
N4 N 0.1816(2) 0.4672(2) 0.49317(19) 0.0268(7) Uani 1 1 d . . . . .
N6 N 0.5279(2) 0.6300(2) 0.33966(19) 0.0268(7) Uani 1 1 d . . . . .
N5 N 0.6959(2) 0.3883(2) 0.42236(19) 0.0264(7) Uani 1 1 d . . . . .
C14 C 0.0931(3) 0.3738(3) 0.4380(2) 0.0335(9) Uani 1 1 d . . . . .
C15 C -0.0086(4) 0.3850(4) 0.4246(4) 0.0634(16) Uani 1 1 d . . . . .
H15A H -0.0283 0.3910 0.4806 0.095 Uiso 1 1 calc R U . . .
H15B H -0.0659 0.3263 0.3852 0.095 Uiso 1 1 calc R U . . .
H15C H 0.0023 0.4450 0.3992 0.095 Uiso 1 1 calc R U . . .
C50 C 0.1246(4) 0.3585(4) 0.3516(3) 0.0441(11) Uani 1 1 d . . . . .
H50A H 0.1338 0.4154 0.3220 0.066 Uiso 1 1 calc R U . . .
H50B H 0.0685 0.2971 0.3147 0.066 Uiso 1 1 calc R U . . .
H50C H 0.1917 0.3533 0.3629 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0842(4) 0.2868(3) 0.4852(3) 0.0477(12) Uani 1 1 d . . . . .
H17A H 0.1515 0.2820 0.4927 0.072 Uiso 1 1 calc R U . . .
H17B H 0.0264 0.2246 0.4509 0.072 Uiso 1 1 calc R U . . .
H17C H 0.0690 0.2981 0.5423 0.072 Uiso 1 1 calc R U . . .
C18 C 0.4058(3) 0.5494(3) 0.4402(2) 0.0237(7) Uani 1 1 d . . . . .
H18A H 0.3711 0.4853 0.4609 0.028 Uiso 1 1 calc R U . . .
H18B H 0.4638 0.5976 0.4883 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4517(3) 0.5345(3) 0.3632(2) 0.0250(8) Uani 1 1 d . . . . .
H19A H 0.4892 0.4934 0.3764 0.030 Uiso 1 1 calc R U . . .
H19B H 0.3923 0.4968 0.3123 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4703(3) 0.6842(3) 0.2990(3) 0.0328(9) Uani 1 1 d . . . . .
H20A H 0.4127 0.6391 0.2503 0.049 Uiso 1 1 calc R U . . .
H20B H 0.5202 0.7415 0.2779 0.049 Uiso 1 1 calc R U . . .
H20C H 0.4402 0.7076 0.3424 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5897(3) 0.6087(3) 0.2778(2) 0.0286(8) Uani 1 1 d . . . . .
H21A H 0.5472 0.5398 0.2451 0.034 Uiso 1 1 calc R U . . .
H21B H 0.6009 0.6550 0.2353 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6953(3) 0.6199(3) 0.3240(2) 0.0300(8) Uani 1 1 d . . . . .
H22A H 0.7360 0.6126 0.2810 0.036 Uiso 1 1 calc R U . . .
H22B H 0.7365 0.6872 0.3597 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6243(3) 0.2907(3) 0.3640(2) 0.0292(8) Uani 1 1 d . . . . .
C24 C 0.5433(3) 0.3061(3) 0.2989(3) 0.0384(10) Uani 1 1 d . . . . .
H24A H 0.4943 0.2425 0.2610 0.058 Uiso 1 1 calc R U . . .
H24B H 0.5808 0.3547 0.2636 0.058 Uiso 1 1 calc R U . . .
H24C H 0.5030 0.3310 0.3302 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5679(4) 0.2162(3) 0.4217(3) 0.0416(10) Uani 1 1 d . . . . .
H25A H 0.5263 0.2407 0.4518 0.062 Uiso 1 1 calc R U . . .
H25B H 0.6213 0.2094 0.4646 0.062 Uiso 1 1 calc R U . . .
H25C H 0.5203 0.1512 0.3854 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6914(3) 0.2551(3) 0.3181(3) 0.0393(10) Uani 1 1 d . . . . .
H26A H 0.6444 0.1950 0.2751 0.059 Uiso 1 1 calc R U . . .
H26B H 0.7378 0.2398 0.3608 0.059 Uiso 1 1 calc R U . . .
H26C H 0.7351 0.3076 0.2887 0.059 Uiso 1 1 calc R U . . .
O13 O 0.5619(3) 0.9187(3) 0.2631(2) 0.0670(11) Uani 1 1 d . . . . .
C27 C 0.4670(5) 0.9301(5) 0.2607(4) 0.0748(7) Uani 1 1 d . . . . .
H27A H 0.4069 0.8772 0.2169 0.090 Uiso 1 1 calc R U . . .
H27B H 0.4773 0.9959 0.2461 0.090 Uiso 1 1 calc R U . . .
C28 C 0.4453(5) 0.9216(5) 0.3535(4) 0.0748(7) Uani 1 1 d . . . . .
H28A H 0.4176 0.9684 0.3723 0.090 Uiso 1 1 calc R U . . .
H28B H 0.3943 0.8528 0.3569 0.090 Uiso 1 1 calc R U . . .
C29 C 0.5559(5) 0.9500(5) 0.4074(4) 0.0748(7) Uani 1 1 d . . . . .
H29A H 0.5798 1.0105 0.4512 0.090 Uiso 1 1 calc R U . . .
H29B H 0.5554 0.8950 0.4380 0.090 Uiso 1 1 calc R U . . .
C30 C 0.6280(5) 0.9690(5) 0.3458(4) 0.0748(7) Uani 1 1 d . . . . .
H30A H 0.6671 1.0414 0.3456 0.090 Uiso 1 1 calc R U . . .
H30B H 0.6803 0.9430 0.3621 0.090 Uiso 1 1 calc R U . . .
C31 C 0.9071(5) 0.9887(5) 0.2510(4) 0.0748(7) Uani 1 1 d . . . . .
H31C H 0.9022 1.0459 0.2275 0.090 Uiso 0.471(7) 1 calc R U P A 4
H31D H 0.9591 0.9734 0.2260 0.090 Uiso 0.471(7) 1 calc R U P A 4
H31A H 0.9758 1.0082 0.2329 0.090 Uiso 0.529(7) 1 calc R U P A 3
H31B H 0.8534 0.9847 0.2006 0.090 Uiso 0.529(7) 1 calc R U P A 3
C34 C 0.8935(5) 0.9094(5) 0.3729(5) 0.0748(7) Uani 1 1 d D . . . .
H34A H 0.9465 0.8872 0.3981 0.090 Uiso 0.529(7) 1 calc R U P A 3
H34B H 0.8272 0.8738 0.3935 0.090 Uiso 0.529(7) 1 calc R U P A 3
H34C H 0.8828 0.9116 0.4331 0.090 Uiso 0.471(7) 1 calc R U P A 4
H34D H 0.9406 0.8775 0.3665 0.090 Uiso 0.471(7) 1 calc R U P A 4
C32 C 0.9377(13) 1.0100(10) 0.3500(11) 0.0748(7) Uani 0.471(7) 1 d D . P A 4
H32A H 1.0161 1.0455 0.3711 0.090 Uiso 0.471(7) 1 calc R U P A 4
H32B H 0.9055 1.0502 0.3743 0.090 Uiso 0.471(7) 1 calc R U P A 4
C33 C 0.9363(12) 1.0201(8) 0.3985(8) 0.080(4) Uani 0.529(7) 1 d . . P A 3
H33A H 0.8989 1.0352 0.4410 0.096 Uiso 0.529(7) 1 calc R U P A 3
H33B H 1.0134 1.0506 0.4252 0.096 Uiso 0.529(7) 1 calc R U P A 3
O49 O 0.7880(13) 0.8552(10) 0.3074(8) 0.131(4) Uani 0.471(7) 1 d . . P A 4
C16 C 0.7989(13) 0.8984(11) 0.2323(10) 0.077(4) Uani 0.471(7) 1 d . . P A 4
H16A H 0.7418 0.9188 0.2163 0.092 Uiso 0.471(7) 1 calc R U P A 4
H16B H 0.7935 0.8498 0.1833 0.092 Uiso 0.471(7) 1 calc R U P A 4
O15 O 0.8727(14) 0.8902(9) 0.2798(8) 0.131(4) Uani 0.529(7) 1 d . . P A 3
C49 C 0.9184(8) 1.0592(7) 0.3196(6) 0.053(3) Uani 0.529(7) 1 d . . P A 3
H49A H 0.8531 1.0688 0.3143 0.064 Uiso 0.529(7) 1 calc R U P A 3
H49B H 0.9796 1.1241 0.3202 0.064 Uiso 0.529(7) 1 calc R U P A 3
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C47 O10 H10 109.5 . . ?
C43 C42 Cl1 119.0(3) . . ?
C48 C42 Cl1 119.4(3) . . ?
C48 C42 C43 121.7(4) . . ?
C42 C43 H43 121.0 . . ?
C42 C43 C44 118.0(4) . . ?
C44 C43 H43 121.0 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.1(4) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 121.0(4) . . ?
C45 C46 C48 118.9(4) . . ?
C48 C46 C47 120.0(3) . . ?
O9 C47 O10 126.1(4) . . ?
O9 C47 C46 118.9(3) . . ?
O10 C47 C46 114.9(3) . . ?
C42 C48 C46 120.3(4) . . ?
C42 C48 H48 119.8 . . ?
C46 C48 H48 119.8 . . ?
C40 O12 H12 109.5 . . ?
C36 C35 Cl2 119.0(3) . . ?
C41 C35 Cl2 118.2(3) . . ?
C41 C35 C36 122.8(4) . . ?
C35 C36 H36 121.5 . . ?
C35 C36 C37 117.0(4) . . ?
C37 C36 H36 121.5 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 C41 118.9(4) . . ?
C41 C39 C40 120.1(3) . . ?
O11 C40 O12 126.9(4) . . ?
O11 C40 C39 117.4(3) . . ?
O12 C40 C39 115.7(3) . . ?
C35 C41 C39 119.2(4) . . ?
C35 C41 H41 120.4 . . ?
C39 C41 H41 120.4 . . ?
O3 P1 P2 131.36(12) . 2_565 ?
O3 P1 O1 112.58(14) . . ?
O3 P1 N1 119.96(16) . . ?
O3 P1 N2 121.86(16) . 2_565 ?
O1 P1 P2 116.06(10) . 2_565 ?
O1 P1 N1 108.57(15) . . ?
O1 P1 N2 105.34(15) . 2_565 ?
N1 P1 P2 42.48(11) . 2_565 ?
N2 P1 P2 42.61(10) 2_565 2_565 ?
N2 P1 N1 84.94(15) 2_565 . ?
O2 P2 P1 120.04(10) . 2_565 ?
O2 P2 N1 110.53(14) . 2_565 ?
O2 P2 N2 108.94(15) . . ?
O4 P2 P1 131.53(12) . 2_565 ?
O4 P2 O2 108.44(15) . . ?
O4 P2 N1 120.18(16) . 2_565 ?
O4 P2 N2 121.81(16) . . ?
N1 P2 P1 42.62(10) 2_565 2_565 ?
N1 P2 N2 85.01(15) 2_565 . ?
N2 P2 P1 42.54(11) . 2_565 ?
C5 O1 P1 122.2(2) . . ?
C9 O2 P2 120.0(2) . . ?
P2 N1 P1 94.90(16) 2_565 . ?
C1 N1 P1 130.8(2) . . ?
C1 N1 P2 130.3(2) . 2_565 ?
C7 N3 C6 111.5(3) . . ?
C8 N3 C6 109.8(3) . . ?
C8 N3 C7 112.7(3) . . ?
P1 N2 P2 94.85(16) 2_565 . ?
C10 N2 P1 131.4(2) . 2_565 ?
C10 N2 P2 133.1(2) . . ?
N1 C1 C2 109.3(3) . . ?
N1 C1 C3 107.7(3) . . ?
N1 C1 C4 107.7(3) . . ?
C2 C1 C3 110.3(3) . . ?
C4 C1 C2 111.6(3) . . ?
C4 C1 C3 110.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 H5A 110.2 . . ?
O1 C5 H5B 110.2 . . ?
O1 C5 C6 107.8(3) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N3 C6 H6A 109.2 . . ?
N3 C6 H6B 109.2 . . ?
C5 C6 N3 112.0(3) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 108.5 . . ?
N3 C8 H8B 108.5 . . ?
N3 C8 C9 114.9(3) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
O2 C9 C8 109.5(3) . . ?
O2 C9 H9A 109.8 . . ?
O2 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 108.5(3) . . ?
N2 C10 C12 108.6(3) . . ?
N2 C10 C13 108.2(3) . . ?
C11 C10 C13 110.2(3) . . ?
C12 C10 C11 111.3(3) . . ?
C12 C10 C13 110.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 P3 P4 131.83(12) . 2_666 ?
O7 P3 O6 108.46(15) . . ?
O7 P3 N4 120.29(17) . . ?
O7 P3 N5 121.35(17) . 2_666 ?
O6 P3 P4 119.71(10) . 2_666 ?
O6 P3 N4 109.91(15) . . ?
O6 P3 N5 109.96(15) . 2_666 ?
N4 P3 P4 42.58(11) . 2_666 ?
N4 P3 N5 84.95(15) . 2_666 ?
N5 P3 P4 42.46(11) 2_666 2_666 ?
O5 P4 P3 115.93(10) . 2_666 ?
O5 P4 N4 109.07(15) . 2_666 ?
O5 P4 N5 105.59(15) . . ?
O8 P4 P3 131.91(12) . 2_666 ?
O8 P4 O5 112.14(14) . . ?
O8 P4 N4 120.57(16) . 2_666 ?
O8 P4 N5 121.28(16) . . ?
N4 P4 P3 42.40(11) 2_666 2_666 ?
N5 P4 P3 42.42(11) . 2_666 ?
N5 P4 N4 84.73(15) . 2_666 ?
C18 O6 P3 121.2(2) . . ?
C22 O5 P4 121.5(2) . . ?
P3 N4 P4 95.02(16) . 2_666 ?
C14 N4 P3 131.6(3) . . ?
C14 N4 P4 132.6(3) . 2_666 ?
C19 N6 C21 110.4(3) . . ?
C20 N6 C19 111.2(3) . . ?
C20 N6 C21 109.6(3) . . ?
P3 N5 P4 95.11(16) 2_666 . ?
C23 N5 P3 132.4(3) . 2_666 ?
C23 N5 P4 131.3(2) . . ?
N4 C14 C15 108.9(3) . . ?
N4 C14 C50 107.9(3) . . ?
N4 C14 C17 107.5(3) . . ?
C15 C14 C50 111.7(4) . . ?
C15 C14 C17 111.9(4) . . ?
C17 C14 C50 108.7(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C50 H50A 109.5 . . ?
C14 C50 H50B 109.5 . . ?
C14 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 H18A 109.7 . . ?
O6 C18 H18B 109.7 . . ?
O6 C18 C19 109.9(3) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
N6 C19 C18 114.2(3) . . ?
N6 C19 H19A 108.7 . . ?
N6 C19 H19B 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.1 . . ?
N6 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 N6 112.3(3) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
O5 C22 C21 110.1(3) . . ?
O5 C22 H22A 109.6 . . ?
O5 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N5 C23 C24 108.2(3) . . ?
N5 C23 C25 107.3(3) . . ?
N5 C23 C26 109.1(3) . . ?
C24 C23 C25 110.7(3) . . ?
C26 C23 C24 111.2(3) . . ?
C26 C23 C25 110.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 O13 C27 105.8(5) . . ?
O13 C27 H27A 110.7 . . ?
O13 C27 H27B 110.7 . . ?
O13 C27 C28 105.2(5) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
C27 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
C29 C28 C27 101.8(5) . . ?
C29 C28 H28A 111.4 . . ?
C29 C28 H28B 111.4 . . ?
C28 C29 H29A 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 C28 106.5(5) . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
O13 C30 C29 106.1(5) . . ?
O13 C30 H30A 110.5 . . ?
O13 C30 H30B 110.5 . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
H31C C31 H31D 109.1 . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31C 111.2 . . ?
C32 C31 H31D 111.2 . . ?
C16 C31 H31C 111.2 . . ?
C16 C31 H31D 111.2 . . ?
C16 C31 C32 102.8(9) . . ?
O15 C31 H31A 109.9 . . ?
O15 C31 H31B 109.9 . . ?
C49 C31 H31A 109.9 . . ?
C49 C31 H31B 109.9 . . ?
C49 C31 O15 108.8(7) . . ?
H34A C34 H34B 108.7 . . ?
H34C C34 H34D 109.2 . . ?
C32 C34 H34C 111.2 . . ?
C32 C34 H34D 111.2 . . ?
C32 C34 O49 102.6(9) . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
O49 C34 H34C 111.2 . . ?
O49 C34 H34D 111.2 . . ?
O15 C34 H34A 110.5 . . ?
O15 C34 H34B 110.5 . . ?
O15 C34 C33 106.0(8) . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C34 C32 C31 102.8(10) . . ?
C34 C32 H32A 111.2 . . ?
C34 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C49 C33 C34 107.1(9) . . ?
C49 C33 H33A 110.3 . . ?
C49 C33 H33B 110.3 . . ?
C16 O49 C34 107.9(12) . . ?
C31 C16 H16A 110.1 . . ?
C31 C16 H16B 110.1 . . ?
O49 C16 C31 108.0(13) . . ?
O49 C16 H16A 110.1 . . ?
O49 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C34 O15 C31 106.7(8) . . ?
C31 C49 C33 106.1(8) . . ?
C31 C49 H49A 110.5 . . ?
C31 C49 H49B 110.5 . . ?
C33 C49 H49A 110.5 . . ?
C33 C49 H49B 110.5 . . ?
H49A C49 H49B 108.7 . . ?
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
Cl1 C42 1.748(4) . ?
O9 C47 1.235(5) . ?
O10 H10 0.8400 . ?
O10 C47 1.284(5) . ?
C42 C43 1.385(6) . ?
C42 C48 1.374(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(6) . ?
C46 C47 1.512(5) . ?
C46 C48 1.393(5) . ?
C48 H48 0.9500 . ?
Cl2 C35 1.757(4) . ?
O11 C40 1.247(5) . ?
O12 H12 0.8400 . ?
O12 C40 1.263(5) . ?
C35 C36 1.385(6) . ?
C35 C41 1.385(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.402(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(6) . ?
C39 C40 1.522(5) . ?
C39 C41 1.398(5) . ?
C41 H41 0.9500 . ?
P1 P2 2.4631(13) 2_565 ?
P1 O3 1.466(3) . ?
P1 O1 1.587(3) . ?
P1 N1 1.674(3) . ?
P1 N2 1.671(3) 2_565 ?
P2 P1 2.4632(13) 2_565 ?
P2 O2 1.582(2) . ?
P2 O4 1.462(3) . ?
P2 N1 1.669(3) 2_565 ?
P2 N2 1.674(3) . ?
O1 C5 1.463(4) . ?
O2 C9 1.459(4) . ?
N1 P2 1.669(3) 2_565 ?
N1 C1 1.498(5) . ?
N3 C6 1.520(4) . ?
N3 C7 1.496(5) . ?
N3 C8 1.495(5) . ?
N2 P1 1.671(3) 2_565 ?
N2 C10 1.499(5) . ?
C1 C2 1.526(6) . ?
C1 C3 1.540(5) . ?
C1 C4 1.517(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.511(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(5) . ?
C10 C12 1.525(5) . ?
C10 C13 1.530(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
P3 P4 2.4634(13) 2_666 ?
P3 O7 1.464(3) . ?
P3 O6 1.584(2) . ?
P3 N4 1.668(3) . ?
P3 N5 1.668(3) 2_666 ?
P4 P3 2.4634(13) 2_666 ?
P4 O5 1.582(3) . ?
P4 O8 1.467(3) . ?
P4 N4 1.673(3) 2_666 ?
P4 N5 1.670(3) . ?
O6 C18 1.466(4) . ?
O5 C22 1.455(4) . ?
N4 P4 1.673(3) 2_666 ?
N4 C14 1.500(5) . ?
N6 C19 1.505(5) . ?
N6 C20 1.499(5) . ?
N6 C21 1.516(4) . ?
N5 P3 1.668(3) 2_666 ?
N5 C23 1.495(5) . ?
C14 C15 1.511(6) . ?
C14 C50 1.535(5) . ?
C14 C17 1.531(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.515(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.492(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(5) . ?
C23 C25 1.539(5) . ?
C23 C26 1.524(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O13 C27 1.426(7) . ?
O13 C30 1.414(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.553(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.523(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.483(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(18) . ?
C31 C16 1.516(17) . ?
C31 O15 1.486(13) . ?
C31 C49 1.391(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C32 1.472(13) . ?
C34 C33 1.499(13) . ?
C34 O49 1.518(16) . ?
C34 O15 1.434(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C49 1.456(16) . ?
O49 C16 1.401(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 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
Cl1 C42 C43 C44 -178.9(3) . . . . ?
Cl1 C42 C48 C46 178.5(3) . . . . ?
C42 C43 C44 C45 0.3(7) . . . . ?
C43 C42 C48 C46 0.2(6) . . . . ?
C43 C44 C45 C46 0.3(7) . . . . ?
C44 C45 C46 C47 174.7(4) . . . . ?
C44 C45 C46 C48 -0.7(6) . . . . ?
C45 C46 C47 O9 2.9(6) . . . . ?
C45 C46 C47 O10 -175.3(4) . . . . ?
C45 C46 C48 C42 0.5(6) . . . . ?
C47 C46 C48 C42 -174.9(4) . . . . ?
C48 C42 C43 C44 -0.5(7) . . . . ?
C48 C46 C47 O9 178.2(4) . . . . ?
C48 C46 C47 O10 0.0(5) . . . . ?
Cl2 C35 C36 C37 179.5(4) . . . . ?
Cl2 C35 C41 C39 -179.2(3) . . . . ?
C35 C36 C37 C38 -1.2(8) . . . . ?
C36 C35 C41 C39 -0.1(7) . . . . ?
C36 C37 C38 C39 1.8(8) . . . . ?
C37 C38 C39 C40 -179.6(4) . . . . ?
C37 C38 C39 C41 -1.5(7) . . . . ?
C38 C39 C40 O11 7.1(6) . . . . ?
C38 C39 C40 O12 -173.8(4) . . . . ?
C38 C39 C41 C35 0.6(6) . . . . ?
C40 C39 C41 C35 178.8(4) . . . . ?
C41 C35 C36 C37 0.3(7) . . . . ?
C41 C39 C40 O11 -171.0(4) . . . . ?
C41 C39 C40 O12 8.1(5) . . . . ?
P1 P2 O2 C9 -4.2(3) 2_565 . . . ?
P1 P2 N2 C10 -171.1(4) 2_565 . . . ?
P1 O1 C5 C6 160.1(2) . . . . ?
P1 N1 C1 C2 -80.2(4) . . . . ?
P1 N1 C1 C3 39.7(4) . . . . ?
P1 N1 C1 C4 158.4(3) . . . . ?
P1 N2 C10 C11 48.5(4) 2_565 . . . ?
P1 N2 C10 C12 -72.6(4) 2_565 . . . ?
P1 N2 C10 C13 168.0(3) 2_565 . . . ?
P2 P1 O1 C5 163.0(2) 2_565 . . . ?
P2 P1 N1 C1 158.8(4) 2_565 . . . ?
P2 O2 C9 C8 162.3(2) . . . . ?
P2 N1 C1 C2 71.6(4) 2_565 . . . ?
P2 N1 C1 C3 -168.6(3) 2_565 . . . ?
P2 N1 C1 C4 -49.9(4) 2_565 . . . ?
P2 N2 C10 C11 -143.4(3) . . . . ?
P2 N2 C10 C12 95.5(4) . . . . ?
P2 N2 C10 C13 -23.8(5) . . . . ?
O3 P1 O1 C5 -17.7(3) . . . . ?
O3 P1 N1 P2 -119.99(17) . . . 2_565 ?
O3 P1 N1 C1 38.8(4) . . . . ?
O1 P1 N1 P2 108.62(15) . . . 2_565 ?
O1 P1 N1 C1 -92.6(3) . . . . ?
O1 C5 C6 N3 61.0(4) . . . . ?
O2 P2 N2 P1 -114.12(15) . . . 2_565 ?
O2 P2 N2 C10 74.8(3) . . . . ?
O4 P2 O2 C9 175.9(3) . . . . ?
O4 P2 N2 P1 118.55(17) . . . 2_565 ?
O4 P2 N2 C10 -52.6(4) . . . . ?
N1 P1 O1 C5 117.5(3) . . . . ?
N1 P2 O2 C9 -50.5(3) 2_565 . . . ?
N1 P2 N2 P1 -4.12(15) 2_565 . . 2_565 ?
N1 P2 N2 C10 -175.2(3) 2_565 . . . ?
N3 C8 C9 O2 78.7(4) . . . . ?
N2 P1 O1 C5 -152.7(3) 2_565 . . . ?
N2 P1 N1 P2 4.11(15) 2_565 . . 2_565 ?
N2 P1 N1 C1 162.9(3) 2_565 . . . ?
N2 P2 O2 C9 41.3(3) . . . . ?
C6 N3 C8 C9 177.4(3) . . . . ?
C7 N3 C6 C5 131.0(3) . . . . ?
C7 N3 C8 C9 -57.7(4) . . . . ?
C8 N3 C6 C5 -103.4(3) . . . . ?
P3 P4 O5 C22 161.8(2) 2_666 . . . ?
P3 P4 N5 C23 -168.7(4) 2_666 . . . ?
P3 O6 C18 C19 163.4(2) . . . . ?
P3 N4 C14 C15 -70.2(5) . . . . ?
P3 N4 C14 C50 51.3(5) . . . . ?
P3 N4 C14 C17 168.4(3) . . . . ?
P3 N5 C23 C24 145.0(3) 2_666 . . . ?
P3 N5 C23 C25 25.6(5) 2_666 . . . ?
P3 N5 C23 C26 -93.9(4) 2_666 . . . ?
P4 P3 O6 C18 -5.4(3) 2_666 . . . ?
P4 P3 N4 C14 170.3(4) 2_666 . . . ?
P4 O5 C22 C21 150.1(3) . . . . ?
P4 N4 C14 C15 96.7(4) 2_666 . . . ?
P4 N4 C14 C50 -141.8(3) 2_666 . . . ?
P4 N4 C14 C17 -24.7(5) 2_666 . . . ?
P4 N5 C23 C24 -50.3(4) . . . . ?
P4 N5 C23 C25 -169.7(3) . . . . ?
P4 N5 C23 C26 70.8(4) . . . . ?
O7 P3 O6 C18 175.3(3) . . . . ?
O7 P3 N4 P4 -120.38(17) . . . 2_666 ?
O7 P3 N4 C14 50.0(4) . . . . ?
O6 P3 N4 P4 112.63(15) . . . 2_666 ?
O6 P3 N4 C14 -77.0(4) . . . . ?
O6 C18 C19 N6 73.0(4) . . . . ?
O5 P4 N5 P3 -111.56(15) . . . 2_666 ?
O5 P4 N5 C23 79.7(3) . . . . ?
O8 P4 O5 C22 -19.9(3) . . . . ?
O8 P4 N5 P3 119.59(17) . . . 2_666 ?
O8 P4 N5 C23 -49.1(4) . . . . ?
N4 P3 O6 C18 -51.4(3) . . . . ?
N4 P4 O5 C22 116.2(3) 2_666 . . . ?
N4 P4 N5 P3 -3.21(15) 2_666 . . 2_666 ?
N4 P4 N5 C23 -171.9(3) 2_666 . . . ?
N6 C21 C22 O5 65.4(4) . . . . ?
N5 P3 O6 C18 40.5(3) 2_666 . . . ?
N5 P3 N4 P4 3.21(15) 2_666 . . 2_666 ?
N5 P3 N4 C14 173.6(3) 2_666 . . . ?
N5 P4 O5 C22 -154.0(3) . . . . ?
C19 N6 C21 C22 -95.2(4) . . . . ?
C20 N6 C19 C18 -71.9(4) . . . . ?
C20 N6 C21 C22 141.9(3) . . . . ?
C21 N6 C19 C18 166.2(3) . . . . ?
O13 C27 C28 C29 23.3(6) . . . . ?
C27 O13 C30 C29 37.3(6) . . . . ?
C27 C28 C29 C30 -1.3(7) . . . . ?
C28 C29 C30 O13 -21.3(7) . . . . ?
C30 O13 C27 C28 -38.0(6) . . . . ?
C34 C33 C49 C31 -21.7(12) . . . . ?
C34 O49 C16 C31 -6.3(14) . . . . ?
C32 C31 C16 O49 -17.9(14) . . . . ?
C32 C34 O49 C16 29.0(14) . . . . ?
C33 C34 O15 C31 2.3(14) . . . . ?
O49 C34 C32 C31 -39.1(12) . . . . ?
C16 C31 C32 C34 35.5(12) . . . . ?
O15 C31 C49 C33 23.4(12) . . . . ?
O15 C34 C33 C49 11.6(14) . . . . ?
C49 C31 O15 C34 -16.3(13) . . . . ?
