#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:01:45 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717339.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_7717339
loop_
_publ_author_name
'Fener, Benjamin E.'
'Schüler, Philipp'
'Liebing, Phil'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Syntheses and structures of dimesitylphosphinite complexes of alkali
 metals and their catalytic activity in hydrophosphorylation reactions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              181
_journal_page_last               197
_journal_paper_doi               10.1039/d4dt02721c
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C72 H88 Cs4 O4 P4, 0.5(C6 H14)'
_chemical_formula_sum            'C75 H95 Cs4 O4 P4'
_chemical_formula_weight         1716.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.598(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.406(7)
_cell_length_b                   20.260(4)
_cell_length_c                   28.672(5)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.202
_cell_measurement_theta_min      2.317
_cell_volume                     16296(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0620
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            106530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.050
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0586 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8955.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       plank
_exptl_crystal_F_000             6856
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.483
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         20200
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²+56.6870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13750
_reflns_number_total             20200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02721c2.cif
_cod_data_source_block           bn00506_0m
_cod_depositor_comments
'Adding full bibliography for 7717331--7717346.cif.'
_cod_original_cell_volume        16295(5)
_cod_database_code               7717339
_shelx_shelxl_version_number     2018/3
_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   0.945
_shelx_estimated_absorpt_t_min   0.848
_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. Restrained distances
 P1-C10B \\sim P1-C10A
 with sigma of 0.02
 C10B-C11B \\sim C10A-C11A
 with sigma of 0.02
 C10B-C15B \\sim C10A-C15A
 with sigma of 0.02
 C11B-C12B \\sim C11A-C12A
 with sigma of 0.02
 C11B-C16B \\sim C11A-C16A
 with sigma of 0.02
 C12B-C13B \\sim C12A-C13A
 with sigma of 0.02
 C13B-C14B \\sim C13A-C14A
 with sigma of 0.02
 C13B-C17B \\sim C13A-C17A
 with sigma of 0.02
 C14B-C15B \\sim C14A-C15A
 with sigma of 0.02
 C15B-C18B \\sim C15A-C18A
 with sigma of 0.02
 P1-C11B \\sim P1-C11A
 with sigma of 0.04
 P1-C15B \\sim P1-C15A
 with sigma of 0.04
 C10B-C12B \\sim C10A-C12A
 with sigma of 0.04
 C10B-C14B \\sim C10A-C14A
 with sigma of 0.04
 C10B-C16B \\sim C10A-C16A
 with sigma of 0.04
 C10B-C18B \\sim C10A-C18A
 with sigma of 0.04
 C11B-C13B \\sim C11A-C13A
 with sigma of 0.04
 C11B-C15B \\sim C11A-C15A
 with sigma of 0.04
 C12B-C14B \\sim C12A-C14A
 with sigma of 0.04
 C12B-C16B \\sim C12A-C16A
 with sigma of 0.04
 C12B-C17B \\sim C12A-C17A
 with sigma of 0.04
 C13B-C15B \\sim C13A-C15A
 with sigma of 0.04
 C14B-C17B \\sim C14A-C17A
 with sigma of 0.04
 C14B-C18B \\sim C14A-C18A
 with sigma of 0.04
 C73A-C74A \\sim C73B-C74B
 with sigma of 0.02
 C74A-C75A \\sim C74B-C75B
 with sigma of 0.02
 C75A-C75A_$1 \\sim C75B-C75B_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C73B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73A) \\sim Ueq, Uanis(C74B) \\sim Ueq, Uanis(C75B) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C10B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(C14B)=Sof(H14B)=
 Sof(C15B)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17A)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
 Sof(C73B)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74B)=Sof(H74C)=Sof(H74D)=
 Sof(C75B)=Sof(H75C)=Sof(H75D)=1-FVAR(2)
 Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74A)=Sof(H74A)=Sof(H74B)=
 Sof(C75A)=Sof(H75A)=Sof(H75B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C74A(H74A,H74B), C74B(H74C,H74D), C75A(H75A,H75B), C75B(H75C,H75D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12A(H12A), C12B(H12B), C14A(H14A), C14B(H14B), C21(H21),
 C23(H23), C30(H30), C32(H32), C39(H39), C41(H41), C48(H48), C50(H50), C57(H57),
  C59(H59), C66(H66), C68(H68)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16A(H16A,H16B,H16C),
 C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C18A(H18A,
 H18B,H18C), C18B(H18D,H18E,H18F), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C73A(H73A,H73B,H73C), C73B(H73D,H73E,H73F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cs1 Cs 0.22294(2) 0.41608(2) 0.30570(2) 0.02946(8) Uani 1 1 d . . . . .
Cs2 Cs 0.29922(2) 0.55197(2) 0.28260(2) 0.02953(8) Uani 1 1 d . . . . .
Cs3 Cs 0.19084(2) 0.68466(2) 0.16216(2) 0.02847(7) Uani 1 1 d . . . . .
Cs4 Cs 0.25973(2) 0.32804(2) 0.21567(2) 0.02791(7) Uani 1 1 d . . . . .
P1 P 0.19397(5) 0.22017(6) 0.28575(5) 0.0306(3) Uani 1 1 d D . . . .
P2 P 0.19734(4) 0.63329(6) 0.28297(5) 0.0259(2) Uani 1 1 d . . . . .
P3 P 0.20110(5) 0.50166(6) 0.14658(5) 0.0291(3) Uani 1 1 d . . . . .
P4 P 0.35166(5) 0.36153(7) 0.37653(6) 0.0368(3) Uani 1 1 d . . . . .
O1 O 0.21564(12) 0.27433(15) 0.27000(14) 0.0306(7) Uani 1 1 d . . . . .
O2 O 0.24197(12) 0.66113(16) 0.29094(14) 0.0315(7) Uani 1 1 d . . . . .
O3 O 0.20927(13) 0.45624(16) 0.19572(14) 0.0342(8) Uani 1 1 d . . . . .
O4 O 0.32114(13) 0.41602(18) 0.33070(16) 0.0427(9) Uani 1 1 d . . . . .
C1 C 0.13945(16) 0.1836(2) 0.2178(2) 0.0277(10) Uani 1 1 d . . . . .
C2 C 0.12536(17) 0.1905(2) 0.1602(2) 0.0291(10) Uani 1 1 d . . . . .
C3 C 0.08624(18) 0.1561(2) 0.1141(2) 0.0352(11) Uani 1 1 d . . . . .
H3 H 0.077520 0.161328 0.075767 0.042 Uiso 1 1 calc R U . . .
C4 C 0.05905(19) 0.1141(3) 0.1217(2) 0.0398(13) Uani 1 1 d . . . . .
C5 C 0.07364(19) 0.1058(3) 0.1779(2) 0.0402(13) Uani 1 1 d . . . . .
H5 H 0.055971 0.077039 0.184191 0.048 Uiso 1 1 calc R U . . .
C6 C 0.11346(18) 0.1380(2) 0.2262(2) 0.0340(11) Uani 1 1 d . . . . .
C7 C 0.15167(18) 0.2333(2) 0.1455(2) 0.0323(11) Uani 1 1 d . . . . .
H7A H 0.184723 0.218080 0.167780 0.048 Uiso 1 1 calc R U . . .
H7B H 0.151261 0.279193 0.155940 0.048 Uiso 1 1 calc R U . . .
H7C H 0.136100 0.230306 0.103262 0.048 Uiso 1 1 calc R U . . .
C8 C 0.0150(2) 0.0798(3) 0.0701(3) 0.0505(15) Uani 1 1 d . . . . .
H8A H -0.013450 0.099670 0.062813 0.076 Uiso 1 1 calc R U . . .
H8B H 0.016286 0.032814 0.079106 0.076 Uiso 1 1 calc R U . . .
H8C H 0.013466 0.084756 0.035021 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1268(2) 0.1223(3) 0.2861(2) 0.0421(13) Uani 1 1 d . . . . .
H9A H 0.114638 0.078532 0.285195 0.063 Uiso 1 1 calc R U . . .
H9B H 0.112909 0.155470 0.296425 0.063 Uiso 1 1 calc R U . . .
H9C H 0.161607 0.122777 0.315461 0.063 Uiso 1 1 calc R U . . .
C10A C 0.1637(8) 0.2713(12) 0.3097(8) 0.036(4) Uani 0.56(4) 1 d D U P A 1
C10B C 0.1657(9) 0.2605(13) 0.3153(8) 0.026(4) Uani 0.44(4) 1 d D . P A 2
C11A C 0.1268(8) 0.3165(12) 0.2723(9) 0.032(3) Uani 0.56(4) 1 d D U P A 1
C11B C 0.1300(10) 0.3081(14) 0.2826(9) 0.028(4) Uani 0.44(4) 1 d D . P A 2
C12A C 0.1040(8) 0.3527(11) 0.2903(10) 0.042(3) Uani 0.56(4) 1 d D . P A 1
H12A H 0.079366 0.382952 0.264040 0.051 Uiso 0.56(4) 1 calc R U P A 1
C12B C 0.1121(9) 0.3429(12) 0.3071(10) 0.030(4) Uani 0.44(4) 1 d D U P A 2
H12B H 0.088938 0.376713 0.285720 0.036 Uiso 0.44(4) 1 calc R U P A 2
C13A C 0.1180(8) 0.3437(11) 0.3479(10) 0.045(4) Uani 0.56(4) 1 d D . P A 1
C13B C 0.1297(9) 0.3260(12) 0.3652(9) 0.039(4) Uani 0.44(4) 1 d D U P A 2
C14A C 0.1535(8) 0.2991(12) 0.3845(8) 0.049(4) Uani 0.56(4) 1 d D U P A 1
H14A H 0.162971 0.292838 0.423136 0.059 Uiso 0.56(4) 1 calc R U P A 1
C14B C 0.1646(8) 0.2793(13) 0.3962(8) 0.037(4) Uani 0.44(4) 1 d D . P A 2
H14B H 0.175363 0.268817 0.434837 0.044 Uiso 0.44(4) 1 calc R U P A 2
C15A C 0.1760(8) 0.2628(14) 0.3665(7) 0.041(4) Uani 0.56(4) 1 d D . P A 1
C15B C 0.1849(11) 0.2467(14) 0.3745(9) 0.035(4) Uani 0.44(4) 1 d D . P A 2
C16A C 0.1083(11) 0.3286(16) 0.2087(9) 0.038(4) Uani 0.56(4) 1 d D . P A 1
H16A H 0.135350 0.332335 0.207557 0.057 Uiso 0.56(4) 1 calc R U P A 1
H16B H 0.089742 0.369565 0.193984 0.057 Uiso 0.56(4) 1 calc R U P A 1
H16C H 0.088019 0.291607 0.183845 0.057 Uiso 0.56(4) 1 calc R U P A 1
C16B C 0.1096(12) 0.3278(17) 0.2194(10) 0.024(4) Uani 0.44(4) 1 d D . P A 2
H16D H 0.135006 0.326545 0.215150 0.036 Uiso 0.44(4) 1 calc R U P A 2
H16E H 0.096469 0.372542 0.211361 0.036 Uiso 0.44(4) 1 calc R U P A 2
H16F H 0.084295 0.296851 0.191556 0.036 Uiso 0.44(4) 1 calc R U P A 2
C17A C 0.0917(9) 0.3852(14) 0.3656(12) 0.064(5) Uani 0.56(4) 1 d D . P A 1
H17A H 0.081587 0.356308 0.383589 0.096 Uiso 0.56(4) 1 calc R U P A 1
H17B H 0.063632 0.406138 0.330477 0.096 Uiso 0.56(4) 1 calc R U P A 1
H17C H 0.113181 0.419237 0.393876 0.096 Uiso 0.56(4) 1 calc R U P A 1
C17B C 0.1055(10) 0.3614(16) 0.3879(12) 0.058(6) Uani 0.44(4) 1 d D . P A 2
H17D H 0.123325 0.401559 0.408900 0.086 Uiso 0.44(4) 1 calc R U P A 2
H17E H 0.104942 0.332115 0.414650 0.086 Uiso 0.44(4) 1 calc R U P A 2
H17F H 0.072794 0.373064 0.354529 0.086 Uiso 0.44(4) 1 calc R U P A 2
C18A C 0.2138(8) 0.2158(15) 0.4117(8) 0.050(4) Uani 0.56(4) 1 d D . P A 1
H18A H 0.198759 0.175927 0.412845 0.075 Uiso 0.56(4) 1 calc R U P A 1
H18B H 0.232833 0.236995 0.450432 0.075 Uiso 0.56(4) 1 calc R U P A 1
H18C H 0.234556 0.203854 0.401093 0.075 Uiso 0.56(4) 1 calc R U P A 1
C18B C 0.2226(11) 0.1965(14) 0.4110(10) 0.043(5) Uani 0.44(4) 1 d D . P A 2
H18D H 0.208035 0.152681 0.402561 0.064 Uiso 0.44(4) 1 calc R U P A 2
H18E H 0.239696 0.206780 0.452769 0.064 Uiso 0.44(4) 1 calc R U P A 2
H18F H 0.245084 0.196848 0.401708 0.064 Uiso 0.44(4) 1 calc R U P A 2
C19 C 0.21509(17) 0.5811(2) 0.34754(19) 0.0249(9) Uani 1 1 d . . . . .
C20 C 0.26186(17) 0.5625(2) 0.3953(2) 0.0286(10) Uani 1 1 d . . . . .
C21 C 0.26887(18) 0.5139(2) 0.4348(2) 0.0302(11) Uani 1 1 d . . . . .
H21 H 0.300580 0.501206 0.466089 0.036 Uiso 1 1 calc R U . . .
C22 C 0.23203(18) 0.4837(2) 0.4301(2) 0.0296(10) Uani 1 1 d . . . . .
C23 C 0.18590(18) 0.5027(2) 0.3835(2) 0.0302(10) Uani 1 1 d . . . . .
H23 H 0.159765 0.482990 0.379655 0.036 Uiso 1 1 calc R U . . .
C24 C 0.17695(17) 0.5495(2) 0.3425(2) 0.0276(10) Uani 1 1 d . . . . .
C25 C 0.30636(17) 0.5930(3) 0.4087(2) 0.0341(11) Uani 1 1 d . . . . .
H25A H 0.327941 0.557984 0.414412 0.051 Uiso 1 1 calc R U . . .
H25B H 0.322237 0.619635 0.444560 0.051 Uiso 1 1 calc R U . . .
H25C H 0.297825 0.621139 0.375733 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2411(2) 0.4321(3) 0.4740(2) 0.0411(13) Uani 1 1 d . . . . .
H26A H 0.235154 0.388124 0.456510 0.062 Uiso 1 1 calc R U . . .
H26B H 0.219665 0.439668 0.484328 0.062 Uiso 1 1 calc R U . . .
H26C H 0.274233 0.435052 0.509488 0.062 Uiso 1 1 calc R U . . .
C27 C 0.12524(18) 0.5671(2) 0.2940(2) 0.0343(11) Uani 1 1 d . . . . .
H27A H 0.120151 0.570656 0.256469 0.051 Uiso 1 1 calc R U . . .
H27B H 0.117715 0.609360 0.303231 0.051 Uiso 1 1 calc R U . . .
H27C H 0.104489 0.532581 0.291109 0.051 Uiso 1 1 calc R U . . .
C28 C 0.17115(18) 0.7062(2) 0.2948(2) 0.0313(11) Uani 1 1 d . . . . .
C29 C 0.1247(2) 0.7272(2) 0.2479(2) 0.0393(12) Uani 1 1 d . . . . .
C30 C 0.1051(2) 0.7831(3) 0.2560(3) 0.0541(16) Uani 1 1 d . . . . .
H30 H 0.073826 0.796952 0.224410 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1297(3) 0.8177(3) 0.3075(3) 0.0571(17) Uani 1 1 d . . . . .
C32 C 0.1758(2) 0.7977(2) 0.3522(3) 0.0464(14) Uani 1 1 d . . . . .
H32 H 0.193637 0.821995 0.387901 0.056 Uiso 1 1 calc R U . . .
C33 C 0.1972(2) 0.7434(2) 0.3470(2) 0.0347(11) Uani 1 1 d . . . . .
C34 C 0.0937(2) 0.6931(3) 0.1885(2) 0.0523(16) Uani 1 1 d . . . . .
H34A H 0.087814 0.723298 0.157960 0.078 Uiso 1 1 calc R U . . .
H34B H 0.063239 0.680627 0.179796 0.078 Uiso 1 1 calc R U . . .
H34C H 0.109951 0.653517 0.189304 0.078 Uiso 1 1 calc R U . . .
C35 C 0.1057(3) 0.8755(3) 0.3150(4) 0.087(3) Uani 1 1 d . . . . .
H35A H 0.073342 0.881716 0.278431 0.131 Uiso 1 1 calc R U . . .
H35B H 0.124240 0.915897 0.324001 0.131 Uiso 1 1 calc R U . . .
H35C H 0.104120 0.865808 0.347250 0.131 Uiso 1 1 calc R U . . .
C36 C 0.2484(2) 0.7284(2) 0.3974(2) 0.0392(13) Uani 1 1 d . . . . .
H36A H 0.262725 0.766725 0.423612 0.059 Uiso 1 1 calc R U . . .
H36B H 0.266050 0.718347 0.382115 0.059 Uiso 1 1 calc R U . . .
H36C H 0.249660 0.690247 0.419405 0.059 Uiso 1 1 calc R U . . .
C37 C 0.13901(17) 0.5337(2) 0.0965(2) 0.0279(10) Uani 1 1 d . . . . .
C38 C 0.12699(18) 0.5720(2) 0.0477(2) 0.0331(11) Uani 1 1 d . . . . .
C39 C 0.0816(2) 0.5985(2) 0.0089(2) 0.0395(13) Uani 1 1 d . . . . .
H39 H 0.074355 0.623062 -0.023910 0.047 Uiso 1 1 calc R U . . .
C40 C 0.04659(19) 0.5905(2) 0.0160(2) 0.0418(13) Uani 1 1 d . . . . .
C41 C 0.05908(19) 0.5568(2) 0.0658(2) 0.0402(13) Uani 1 1 d . . . . .
H41 H 0.036193 0.552612 0.072797 0.048 Uiso 1 1 calc R U . . .
C42 C 0.10450(18) 0.5287(2) 0.1062(2) 0.0329(11) Uani 1 1 d . . . . .
C43 C 0.16249(19) 0.5850(3) 0.0361(2) 0.0375(12) Uani 1 1 d . . . . .
H43A H 0.194403 0.589874 0.073586 0.056 Uiso 1 1 calc R U . . .
H43B H 0.153761 0.625603 0.013020 0.056 Uiso 1 1 calc R U . . .
H43C H 0.162377 0.547902 0.014046 0.056 Uiso 1 1 calc R U . . .
C44 C -0.0034(2) 0.6165(3) -0.0290(3) 0.0621(19) Uani 1 1 d . . . . .
H44A H -0.003758 0.646058 -0.056324 0.093 Uiso 1 1 calc R U . . .
H44B H -0.013573 0.640783 -0.008863 0.093 Uiso 1 1 calc R U . . .
H44C H -0.025113 0.579454 -0.050873 0.093 Uiso 1 1 calc R U . . .
C45 C 0.1140(2) 0.4937(3) 0.1589(2) 0.0407(13) Uani 1 1 d . . . . .
H45A H 0.140111 0.515807 0.194991 0.061 Uiso 1 1 calc R U . . .
H45B H 0.122716 0.447738 0.159251 0.061 Uiso 1 1 calc R U . . .
H45C H 0.085170 0.494942 0.156525 0.061 Uiso 1 1 calc R U . . .
C46 C 0.19866(19) 0.4459(2) 0.0921(2) 0.0336(11) Uani 1 1 d . . . . .
C47 C 0.1613(2) 0.4008(2) 0.0556(2) 0.0360(12) Uani 1 1 d . . . . .
C48 C 0.1600(2) 0.3652(3) 0.0126(2) 0.0459(15) Uani 1 1 d . . . . .
H48 H 0.135213 0.334041 -0.011018 0.055 Uiso 1 1 calc R U . . .
C49 C 0.1931(3) 0.3740(3) 0.0038(3) 0.0557(18) Uani 1 1 d . . . . .
C50 C 0.2306(3) 0.4160(3) 0.0406(3) 0.0522(17) Uani 1 1 d . . . . .
H50 H 0.254629 0.421016 0.035592 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2345(2) 0.4517(3) 0.0855(2) 0.0421(13) Uani 1 1 d . . . . .
C52 C 0.1224(2) 0.3884(2) 0.0611(2) 0.0399(13) Uani 1 1 d . . . . .
H52A H 0.135402 0.391412 0.102530 0.060 Uiso 1 1 calc R U . . .
H52B H 0.109068 0.344259 0.046065 0.060 Uiso 1 1 calc R U . . .
H52C H 0.097204 0.421509 0.038166 0.060 Uiso 1 1 calc R U . . .
C53 C 0.1903(3) 0.3367(3) -0.0444(3) 0.079(3) Uani 1 1 d . . . . .
H53A H 0.161121 0.310104 -0.067039 0.118 Uiso 1 1 calc R U . . .
H53B H 0.218090 0.307784 -0.026561 0.118 Uiso 1 1 calc R U . . .
H53C H 0.189792 0.368331 -0.070651 0.118 Uiso 1 1 calc R U . . .
C54 C 0.2779(2) 0.4951(3) 0.1253(3) 0.0581(17) Uani 1 1 d . . . . .
H54A H 0.267651 0.540689 0.123172 0.087 Uiso 1 1 calc R U . . .
H54B H 0.297984 0.493513 0.112509 0.087 Uiso 1 1 calc R U . . .
H54C H 0.296090 0.479238 0.165947 0.087 Uiso 1 1 calc R U . . .
C55 C 0.41271(18) 0.3586(2) 0.3960(2) 0.0331(11) Uani 1 1 d . . . . .
C56 C 0.4267(2) 0.3903(3) 0.3652(2) 0.0393(12) Uani 1 1 d . . . . .
C57 C 0.4724(2) 0.3784(3) 0.3805(3) 0.0480(14) Uani 1 1 d . . . . .
H57 H 0.481653 0.401337 0.360009 0.058 Uiso 1 1 calc R U . . .
C58 C 0.5040(2) 0.3345(3) 0.4244(3) 0.0496(15) Uani 1 1 d . . . . .
C59 C 0.4893(2) 0.3021(3) 0.4531(2) 0.0456(14) Uani 1 1 d . . . . .
H59 H 0.510414 0.271381 0.483093 0.055 Uiso 1 1 calc R U . . .
C60 C 0.44519(19) 0.3125(2) 0.4401(2) 0.0389(13) Uani 1 1 d . . . . .
C61 C 0.3950(2) 0.4375(3) 0.3146(3) 0.0500(15) Uani 1 1 d . . . . .
H61A H 0.362525 0.419822 0.288841 0.075 Uiso 1 1 calc R U . . .
H61B H 0.407324 0.442728 0.292059 0.075 Uiso 1 1 calc R U . . .
H61C H 0.394702 0.480503 0.329988 0.075 Uiso 1 1 calc R U . . .
C62 C 0.5525(2) 0.3224(4) 0.4392(4) 0.076(2) Uani 1 1 d . . . . .
H62A H 0.554289 0.344910 0.410313 0.114 Uiso 1 1 calc R U . . .
H62B H 0.557233 0.274891 0.438208 0.114 Uiso 1 1 calc R U . . .
H62C H 0.577432 0.339587 0.478626 0.114 Uiso 1 1 calc R U . . .
C63 C 0.4327(2) 0.2742(3) 0.4747(3) 0.0541(16) Uani 1 1 d . . . . .
H63A H 0.400369 0.256414 0.447610 0.081 Uiso 1 1 calc R U . . .
H63B H 0.434442 0.303720 0.503058 0.081 Uiso 1 1 calc R U . . .
H63C H 0.455372 0.237808 0.495872 0.081 Uiso 1 1 calc R U . . .
C64 C 0.36670(18) 0.3942(2) 0.4476(2) 0.0334(11) Uani 1 1 d . . . . .
C65 C 0.3509(2) 0.3601(3) 0.4750(2) 0.0397(12) Uani 1 1 d . . . . .
C66 C 0.3620(2) 0.3827(3) 0.5281(2) 0.0418(13) Uani 1 1 d . . . . .
H66 H 0.350785 0.358395 0.545810 0.050 Uiso 1 1 calc R U . . .
C67 C 0.3886(2) 0.4391(3) 0.5557(2) 0.0437(13) Uani 1 1 d . . . . .
C68 C 0.4031(2) 0.4741(3) 0.5279(2) 0.0400(12) Uani 1 1 d . . . . .
H68 H 0.420474 0.513927 0.545110 0.048 Uiso 1 1 calc R U . . .
C69 C 0.39278(18) 0.4526(2) 0.4751(2) 0.0328(11) Uani 1 1 d . . . . .
C70 C 0.3206(3) 0.2985(3) 0.4491(3) 0.0572(17) Uani 1 1 d . . . . .
H70A H 0.340916 0.260460 0.457409 0.086 Uiso 1 1 calc R U . . .
H70B H 0.296799 0.303823 0.406467 0.086 Uiso 1 1 calc R U . . .
H70C H 0.304356 0.291273 0.466768 0.086 Uiso 1 1 calc R U . . .
C71 C 0.4006(3) 0.4629(4) 0.6135(3) 0.068(2) Uani 1 1 d . . . . .
H71A H 0.373356 0.455271 0.613633 0.102 Uiso 1 1 calc R U . . .
H71B H 0.407942 0.510189 0.618137 0.102 Uiso 1 1 calc R U . . .
H71C H 0.428374 0.438635 0.646157 0.102 Uiso 1 1 calc R U . . .
C72 C 0.41131(19) 0.4939(2) 0.4488(2) 0.0374(12) Uani 1 1 d . . . . .
H72A H 0.387374 0.495263 0.405923 0.056 Uiso 1 1 calc R U . . .
H72B H 0.440800 0.474372 0.459025 0.056 Uiso 1 1 calc R U . . .
H72C H 0.417732 0.538895 0.464608 0.056 Uiso 1 1 calc R U . . .
C73A C 0.4790(8) 0.2604(13) 0.6302(8) 0.100(8) Uani 0.70(2) 1 d D U P B 1
H73A H 0.444966 0.269494 0.608952 0.150 Uiso 0.70(2) 1 calc R U P B 1
H73B H 0.482933 0.217331 0.618138 0.150 Uiso 0.70(2) 1 calc R U P B 1
H73C H 0.493113 0.294781 0.621202 0.150 Uiso 0.70(2) 1 calc R U P B 1
C73B C 0.4805(17) 0.275(2) 0.6244(14) 0.058(10) Uani 0.30(2) 1 d D U P B 2
H73D H 0.502095 0.251985 0.619111 0.086 Uiso 0.30(2) 1 calc R U P B 2
H73E H 0.468575 0.315106 0.600966 0.086 Uiso 0.30(2) 1 calc R U P B 2
H73F H 0.453582 0.245475 0.611567 0.086 Uiso 0.30(2) 1 calc R U P B 2
C74A C 0.5031(5) 0.2598(7) 0.6943(6) 0.075(5) Uani 0.70(2) 1 d D . P B 1
H74A H 0.537837 0.263385 0.714952 0.090 Uiso 0.70(2) 1 calc R U P B 1
H74B H 0.497309 0.216173 0.704470 0.090 Uiso 0.70(2) 1 calc R U P B 1
C74B C 0.5064(16) 0.291(3) 0.6874(15) 0.116(17) Uani 0.30(2) 1 d D U P B 2
H74C H 0.506441 0.339818 0.690630 0.139 Uiso 0.30(2) 1 calc R U P B 2
H74D H 0.540019 0.277261 0.708678 0.139 Uiso 0.30(2) 1 calc R U P B 2
C75A C 0.4892(5) 0.3130(11) 0.7195(5) 0.112(7) Uani 0.70(2) 1 d D . P B 1
H75A H 0.495691 0.356450 0.709960 0.134 Uiso 0.70(2) 1 calc R U P B 1
H75B H 0.454306 0.310055 0.697902 0.134 Uiso 0.70(2) 1 calc R U P B 1
C75B C 0.4886(8) 0.2622(15) 0.7197(6) 0.057(7) Uani 0.30(2) 1 d D U P B 2
H75C H 0.457259 0.283251 0.701635 0.068 Uiso 0.30(2) 1 calc R U P B 2
H75D H 0.481812 0.215216 0.707779 0.068 Uiso 0.30(2) 1 calc R U P B 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'
Cs Cs -0.3680 2.1192 '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
O1 Cs1 O4 85.96(9) . . ?
O1 Cs1 C10A 46.44(18) . . ?
O1 Cs1 C11A 59.7(2) . . ?
O1 Cs1 C11B 59.1(3) . . ?
O1 Cs1 C19 170.79(10) . . ?
O1 Cs1 C20 160.97(10) . . ?
O1 Cs1 C21 140.17(9) . . ?
O1 Cs1 C22 129.04(9) . . ?
O1 Cs1 C23 132.71(9) . . ?
O1 Cs1 C24 148.20(10) . . ?
O3 Cs1 O1 88.62(9) . . ?
O3 Cs1 O4 71.39(10) . . ?
O3 Cs1 C10A 121.6(3) . . ?
O3 Cs1 C11A 111.0(3) . . ?
O3 Cs1 C11B 114.9(3) . . ?
O3 Cs1 C19 95.87(9) . . ?
O3 Cs1 C20 105.83(10) . . ?
O3 Cs1 C21 127.95(10) . . ?
O3 Cs1 C22 142.03(9) . . ?
O3 Cs1 C23 128.66(10) . . ?
O3 Cs1 C24 106.89(10) . . ?
O4 Cs1 C10A 125.4(2) . . ?
O4 Cs1 C11A 145.1(2) . . ?
O4 Cs1 C11B 143.3(3) . . ?
O4 Cs1 C19 103.09(10) . . ?
O4 Cs1 C20 87.03(10) . . ?
O4 Cs1 C21 91.32(11) . . ?
O4 Cs1 C22 110.95(11) . . ?
O4 Cs1 C23 129.09(10) . . ?
O4 Cs1 C24 124.99(10) . . ?
C10A Cs1 C22 88.9(2) . . ?
C10A Cs1 C23 86.54(19) . . ?
C11A Cs1 C10A 22.5(2) . . ?
C11A Cs1 C19 111.1(2) . . ?
C11A Cs1 C20 123.2(2) . . ?
C11A Cs1 C21 110.4(3) . . ?
C11A Cs1 C22 88.6(3) . . ?
C11A Cs1 C23 78.2(2) . . ?
C11A Cs1 C24 88.6(2) . . ?
C19 Cs1 C10A 124.79(18) . . ?
C19 Cs1 C11B 111.7(3) . . ?
C19 Cs1 C22 46.18(10) . . ?
C19 Cs1 C23 39.22(10) . . ?
C19 Cs1 C24 22.59(10) . . ?
C20 Cs1 C10A 128.1(2) . . ?
C20 Cs1 C11B 122.1(3) . . ?
C20 Cs1 C19 22.54(10) . . ?
C20 Cs1 C22 39.29(10) . . ?
C20 Cs1 C23 44.99(11) . . ?
C20 Cs1 C24 39.07(11) . . ?
C21 Cs1 C10A 108.6(2) . . ?
C21 Cs1 C11B 107.9(3) . . ?
C21 Cs1 C19 39.44(10) . . ?
C21 Cs1 C20 22.49(10) . . ?
C21 Cs1 C22 21.81(11) . . ?
C21 Cs1 C23 38.01(11) . . ?
C21 Cs1 C24 44.90(11) . . ?
C22 Cs1 C11B 86.3(3) . . ?
C22 Cs1 C23 21.98(11) . . ?
C23 Cs1 C11B 77.3(3) . . ?
C24 Cs1 C10A 102.80(18) . . ?
C24 Cs1 C11B 89.1(3) . . ?
C24 Cs1 C22 39.05(10) . . ?
C24 Cs1 C23 22.00(10) . . ?
Cs1 Cs2 Cs3 101.349(18) . . ?
P1 Cs2 Cs1 150.89(2) 4 . ?
P1 Cs2 Cs3 49.67(2) 4 . ?
P2 Cs2 Cs1 66.25(2) . . ?
P2 Cs2 Cs3 50.37(2) . . ?
P2 Cs2 P1 88.53(3) . 4 ?
P3 Cs2 Cs1 71.39(3) . . ?
P3 Cs2 Cs3 58.22(2) . . ?
P3 Cs2 P1 91.04(3) . 4 ?
P3 Cs2 P2 80.50(3) . . ?
P3 Cs2 C1 115.41(8) . 4 ?
P3 Cs2 C2 136.15(8) . 4 ?
P3 Cs2 C3 153.09(8) . 4 ?
P3 Cs2 C6 111.84(8) . 4 ?
O2 Cs2 Cs1 86.66(6) . . ?
O2 Cs2 Cs3 45.34(6) . . ?
O2 Cs2 P1 70.69(6) . 4 ?
O2 Cs2 P2 21.25(6) . . ?
O2 Cs2 P3 92.48(6) . . ?
O2 Cs2 O3 95.98(9) . . ?
O2 Cs2 C1 83.76(10) . 4 ?
O2 Cs2 C2 75.01(10) . 4 ?
O2 Cs2 C3 88.93(10) . 4 ?
O2 Cs2 C6 106.41(10) . 4 ?
O3 Cs2 Cs1 45.47(6) . . ?
O3 Cs2 Cs3 76.95(6) . . ?
O3 Cs2 P1 117.28(6) . 4 ?
O3 Cs2 P2 77.37(6) . . ?
O3 Cs2 P3 26.77(6) . . ?
O3 Cs2 C1 142.14(10) . 4 ?
O3 Cs2 C2 161.87(9) . 4 ?
O3 Cs2 C3 175.08(10) . 4 ?
O3 Cs2 C6 134.76(10) . 4 ?
O4 Cs2 Cs1 47.60(8) . . ?
O4 Cs2 Cs3 145.52(7) . . ?
O4 Cs2 P1 160.08(8) . 4 ?
O4 Cs2 P2 111.38(8) . . ?
O4 Cs2 P3 92.80(8) . . ?
O4 Cs2 O2 128.59(9) . . ?
O4 Cs2 O3 69.87(9) . . ?
O4 Cs2 C1 137.28(11) . 4 ?
O4 Cs2 C2 128.05(11) . 4 ?
O4 Cs2 C3 107.19(10) . 4 ?
O4 Cs2 C6 118.57(11) . 4 ?
C1 Cs2 Cs1 168.44(8) 4 . ?
C1 Cs2 Cs3 76.32(8) 4 . ?
C1 Cs2 P1 27.66(8) 4 4 ?
C1 Cs2 P2 104.74(8) 4 . ?
C1 Cs2 C2 23.36(11) 4 4 ?
C1 Cs2 C3 38.08(11) 4 4 ?
C1 Cs2 C6 22.71(10) 4 4 ?
C2 Cs2 Cs1 146.30(8) 4 . ?
C2 Cs2 Cs3 85.73(8) 4 . ?
C2 Cs2 P1 45.12(8) 4 4 ?
C2 Cs2 P2 95.76(8) 4 . ?
C2 Cs2 C3 20.87(10) 4 4 ?
C2 Cs2 C6 39.18(11) 4 4 ?
C3 Cs2 Cs1 135.50(8) 4 . ?
C3 Cs2 Cs3 106.53(8) 4 . ?
C3 Cs2 P1 64.14(8) 4 4 ?
C3 Cs2 P2 107.51(8) 4 . ?
C6 Cs2 Cs1 166.11(8) 4 . ?
C6 Cs2 Cs3 91.42(8) 4 . ?
C6 Cs2 P1 42.49(8) 4 4 ?
C6 Cs2 P2 127.21(8) 4 . ?
C6 Cs2 C3 42.69(11) 4 4 ?
Cs2 Cs3 Cs1 106.212(16) . 4 ?
Cs4 Cs3 Cs1 47.253(10) 4 4 ?
Cs4 Cs3 Cs2 92.987(15) 4 . ?
P1 Cs3 Cs1 49.11(2) 4 4 ?
P1 Cs3 Cs2 62.20(2) 4 . ?
P1 Cs3 Cs4 72.70(2) 4 4 ?
P1 Cs3 P2 106.71(3) 4 . ?
P1 Cs3 P3 94.71(3) 4 . ?
P1 Cs3 P4 94.75(3) 4 4 ?
P1 Cs3 C37 120.77(8) 4 . ?
P1 Cs3 C38 117.51(9) 4 . ?
P1 Cs3 C70 74.10(11) 4 4 ?
P2 Cs3 Cs1 113.88(2) . 4 ?
P2 Cs3 Cs2 61.30(2) . . ?
P2 Cs3 Cs4 67.78(2) . 4 ?
P2 Cs3 P3 82.63(3) . . ?
P2 Cs3 P4 110.34(3) . 4 ?
P2 Cs3 C70 159.29(9) . 4 ?
P3 Cs3 Cs1 142.47(2) . 4 ?
P3 Cs3 Cs2 50.57(2) . . ?
P3 Cs3 Cs4 141.89(2) . 4 ?
P3 Cs3 P4 160.90(3) . 4 ?
P4 Cs3 Cs1 45.92(3) 4 4 ?
P4 Cs3 Cs2 147.84(2) 4 . ?
P4 Cs3 Cs4 57.10(2) 4 4 ?
O1 Cs3 Cs1 29.19(6) 4 4 ?
O1 Cs3 Cs2 77.05(6) 4 . ?
O1 Cs3 Cs4 47.33(5) 4 4 ?
O1 Cs3 P1 26.67(6) 4 4 ?
O1 Cs3 P2 98.59(6) 4 . ?
O1 Cs3 P3 119.45(6) 4 . ?
O1 Cs3 P4 73.66(6) 4 4 ?
O1 Cs3 C37 147.19(10) 4 . ?
O1 Cs3 C38 141.80(11) 4 . ?
O1 Cs3 C70 72.66(13) 4 4 ?
O2 Cs3 Cs1 94.29(6) . 4 ?
O2 Cs3 Cs2 47.50(6) . . ?
O2 Cs3 Cs4 55.18(6) . 4 ?
O2 Cs3 P1 80.45(7) . 4 ?
O2 Cs3 P2 26.44(7) . . ?
O2 Cs3 P3 87.72(7) . . ?
O2 Cs3 P4 110.20(7) . 4 ?
O2 Cs3 O1 73.59(8) . 4 ?
O2 Cs3 C37 104.50(10) . . ?
O2 Cs3 C38 128.02(10) . . ?
O2 Cs3 C70 144.67(13) . 4 ?
C37 Cs3 Cs1 157.10(8) . 4 ?
C37 Cs3 Cs2 78.34(8) . . ?
C37 Cs3 Cs4 155.60(8) . 4 ?
C37 Cs3 P2 88.20(8) . . ?
C37 Cs3 P3 29.36(8) . . ?
C37 Cs3 P4 133.77(8) . 4 ?
C37 Cs3 C70 109.45(13) . 4 ?
C38 Cs3 Cs1 135.42(9) . 4 ?
C38 Cs3 Cs2 95.61(8) . . ?
C38 Cs3 Cs4 169.00(9) . 4 ?
C38 Cs3 P2 110.68(9) . . ?
C38 Cs3 P3 45.32(8) . . ?
C38 Cs3 P4 115.65(8) . 4 ?
C38 Cs3 C37 23.59(11) . . ?
C38 Cs3 C70 85.99(13) . 4 ?
C70 Cs3 Cs1 50.45(11) 4 4 ?
C70 Cs3 Cs2 131.40(10) 4 . ?
C70 Cs3 Cs4 93.46(10) 4 4 ?
C70 Cs3 P3 118.07(9) 4 . ?
C70 Cs3 P4 49.55(9) 4 4 ?
P3 Cs4 Cs1 69.14(2) . . ?
P4 Cs4 Cs1 59.94(3) . . ?
P4 Cs4 P3 104.62(3) . . ?
P4 Cs4 C32 108.30(11) . 4_545 ?
O1 Cs4 Cs1 48.88(6) . . ?
O1 Cs4 P3 107.61(7) . . ?
O1 Cs4 P4 76.28(7) . . ?
O1 Cs4 O2 70.72(8) . 4_545 ?
O1 Cs4 O3 88.57(9) . . ?
O1 Cs4 O4 84.70(9) . . ?
O1 Cs4 C28 112.85(10) . 4_545 ?
O1 Cs4 C32 149.47(10) . 4_545 ?
O1 Cs4 C33 128.78(10) . 4_545 ?
O1 Cs4 C36 118.20(11) . 4_545 ?
O1 Cs4 C46 123.22(11) . . ?
O2 Cs4 Cs1 119.03(5) 4_545 . ?
O2 Cs4 P3 151.15(6) 4_545 . ?
O2 Cs4 P4 102.85(6) 4_545 . ?
O2 Cs4 C28 45.83(9) 4_545 4_545 ?
O2 Cs4 C32 78.91(9) 4_545 4_545 ?
O2 Cs4 C33 58.06(10) 4_545 4_545 ?
O2 Cs4 C36 54.08(9) 4_545 4_545 ?
O2 Cs4 C46 127.83(9) 4_545 . ?
O3 Cs4 Cs1 48.68(6) . . ?
O3 Cs4 P3 20.66(6) . . ?
O3 Cs4 P4 92.69(7) . . ?
O3 Cs4 O2 149.89(9) . 4_545 ?
O3 Cs4 O4 70.26(9) . . ?
O3 Cs4 C28 158.27(10) . 4_545 ?
O3 Cs4 C32 120.65(10) . 4_545 ?
O3 Cs4 C33 137.19(10) . 4_545 ?
O3 Cs4 C36 126.11(10) . 4_545 ?
O3 Cs4 C46 47.52(9) . . ?
O4 Cs4 Cs1 49.97(7) . . ?
O4 Cs4 P3 80.67(7) . . ?
O4 Cs4 P4 24.00(7) . . ?
O4 Cs4 O2 126.72(9) . 4_545 ?
O4 Cs4 C28 113.66(11) . 4_545 ?
O4 Cs4 C32 111.99(12) . 4_545 ?
O4 Cs4 C33 125.66(12) . 4_545 ?
O4 Cs4 C36 149.48(11) . 4_545 ?
O4 Cs4 C46 105.31(10) . . ?
C28 Cs4 Cs1 150.61(8) 4_545 . ?
C28 Cs4 P3 137.90(8) 4_545 . ?
C28 Cs4 P4 95.88(8) 4_545 . ?
C28 Cs4 C32 37.62(11) 4_545 4_545 ?
C28 Cs4 C36 40.96(11) 4_545 4_545 ?
C28 Cs4 C46 113.09(11) 4_545 . ?
C32 Cs4 Cs1 159.34(9) 4_545 . ?
C32 Cs4 P3 100.46(8) 4_545 . ?
C33 Cs4 Cs1 173.18(9) 4_545 . ?
C33 Cs4 P3 116.57(8) 4_545 . ?
C33 Cs4 P4 113.87(10) 4_545 . ?
C33 Cs4 C28 22.77(11) 4_545 4_545 ?
C33 Cs4 C32 21.15(11) 4_545 4_545 ?
C33 Cs4 C36 24.13(12) 4_545 4_545 ?
C33 Cs4 C46 90.46(11) 4_545 . ?
C36 Cs4 Cs1 160.55(9) 4_545 . ?
C36 Cs4 P3 108.20(8) 4_545 . ?
C36 Cs4 P4 136.65(9) 4_545 . ?
C36 Cs4 C32 38.53(13) 4_545 4_545 ?
C36 Cs4 C46 79.84(10) 4_545 . ?
C46 Cs4 Cs1 95.84(8) . . ?
C46 Cs4 P3 28.36(7) . . ?
C46 Cs4 P4 128.78(8) . . ?
C46 Cs4 C32 78.37(12) . 4_545 ?
Cs2 P1 Cs1 144.66(4) 4_545 . ?
Cs3 P1 Cs1 90.72(3) 4_545 . ?
Cs3 P1 Cs2 68.13(2) 4_545 4_545 ?
O1 P1 Cs1 38.99(12) . . ?
O1 P1 Cs2 105.67(13) . 4_545 ?
O1 P1 Cs3 67.13(13) . 4_545 ?
O1 P1 C1 110.9(2) . . ?
O1 P1 C10A 102.0(9) . . ?
O1 P1 C10B 108.8(10) . . ?
C1 P1 Cs1 123.21(14) . . ?
C1 P1 Cs2 59.02(14) . 4_545 ?
C1 P1 Cs3 124.41(15) . 4_545 ?
C1 P1 C10A 98.1(8) . . ?
C10A P1 Cs1 64.1(9) . . ?
C10A P1 Cs2 149.0(9) . 4_545 ?
C10A P1 Cs3 137.4(8) . 4_545 ?
C10B P1 Cs1 70.4(10) . . ?
C10B P1 C1 98.5(9) . . ?
Cs2 P2 Cs4 93.74(3) . 4 ?
Cs3 P2 Cs2 68.33(2) . . ?
Cs3 P2 Cs4 62.306(19) . 4 ?
O2 P2 Cs2 46.28(13) . . ?
O2 P2 Cs3 58.93(12) . . ?
O2 P2 Cs4 48.14(13) . 4 ?
O2 P2 C19 111.1(2) . . ?
O2 P2 C28 104.9(2) . . ?
C19 P2 Cs2 90.63(14) . . ?
C19 P2 Cs3 158.07(14) . . ?
C19 P2 Cs4 128.01(14) . 4 ?
C19 P2 C28 99.8(2) . . ?
C28 P2 Cs2 150.97(16) . . ?
C28 P2 Cs3 101.75(15) . . ?
C28 P2 Cs4 58.58(15) . 4 ?
Cs2 P3 Cs3 71.22(2) . . ?
Cs2 P3 Cs4 80.60(3) . . ?
Cs3 P3 Cs4 150.92(4) . . ?
O3 P3 Cs2 69.30(13) . . ?
O3 P3 Cs3 116.85(13) . . ?
O3 P3 Cs4 42.95(13) . . ?
O3 P3 C37 112.6(2) . . ?
O3 P3 C46 106.56(19) . . ?
C37 P3 Cs2 132.31(14) . . ?
C37 P3 Cs3 66.13(13) . . ?
C37 P3 Cs4 135.24(15) . . ?
C37 P3 C46 97.7(2) . . ?
C46 P3 Cs2 128.44(17) . . ?
C46 P3 Cs3 136.59(15) . . ?
C46 P3 Cs4 68.05(14) . . ?
Cs3 P4 Cs1 89.21(3) 4_545 . ?
Cs4 P4 Cs1 62.77(2) . . ?
Cs4 P4 Cs3 64.88(2) . 4_545 ?
O4 P4 Cs1 49.98(15) . . ?
O4 P4 Cs3 118.80(15) . 4_545 ?
O4 P4 Cs4 56.60(14) . . ?
O4 P4 C55 110.9(2) . . ?
O4 P4 C64 105.0(2) . . ?
C55 P4 Cs1 160.90(16) . . ?
C55 P4 Cs3 103.71(15) . 4_545 ?
C55 P4 Cs4 109.81(16) . . ?
C55 P4 C64 100.1(2) . . ?
C64 P4 Cs1 86.12(16) . . ?
C64 P4 Cs3 116.69(16) . 4_545 ?
C64 P4 Cs4 148.87(17) . . ?
Cs1 O1 Cs3 119.63(10) . 4_545 ?
Cs4 O1 Cs1 82.33(8) . . ?
Cs4 O1 Cs3 81.25(8) . 4_545 ?
P1 O1 Cs1 122.02(17) . . ?
P1 O1 Cs3 86.20(14) . 4_545 ?
P1 O1 Cs4 155.64(18) . . ?
Cs2 O2 Cs4 134.19(11) . 4 ?
Cs3 O2 Cs2 87.16(8) . . ?
Cs3 O2 Cs4 78.20(7) . 4 ?
P2 O2 Cs2 112.46(16) . . ?
P2 O2 Cs3 94.63(14) . . ?
P2 O2 Cs4 111.82(16) . 4 ?
Cs1 O3 Cs2 84.33(8) . . ?
Cs1 O3 Cs4 82.49(8) . . ?
Cs4 O3 Cs2 100.39(10) . . ?
P3 O3 Cs1 159.32(18) . . ?
P3 O3 Cs2 83.93(15) . . ?
P3 O3 Cs4 116.39(17) . . ?
Cs1 O4 Cs4 78.37(9) . . ?
Cs2 O4 Cs1 87.34(10) . . ?
Cs2 O4 Cs4 102.70(11) . . ?
P4 O4 Cs1 107.56(18) . . ?
P4 O4 Cs2 155.5(2) . . ?
P4 O4 Cs4 99.40(17) . . ?
P1 C1 Cs2 93.32(17) . 4_545 ?
C2 C1 Cs2 81.1(3) . 4_545 ?
C2 C1 P1 125.8(4) . . ?
C2 C1 C6 117.3(4) . . ?
C6 C1 Cs2 88.4(3) . 4_545 ?
C6 C1 P1 116.4(3) . . ?
C1 C2 Cs2 75.5(3) . 4_545 ?
C1 C2 C7 123.1(4) . . ?
C3 C2 Cs2 94.4(3) . 4_545 ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C7 116.8(4) . . ?
C7 C2 Cs2 99.5(3) . 4_545 ?
Cs2 C3 H3 113.2 4_545 . ?
C2 C3 Cs2 64.8(3) . 4_545 ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.8(5) . . ?
C4 C3 Cs2 92.8(3) . 4_545 ?
C4 C3 H3 118.6 . . ?
C3 C4 C8 121.8(5) . . ?
C5 C4 C3 117.1(5) . . ?
C5 C4 C8 121.1(5) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 Cs2 68.9(3) . 4_545 ?
C1 C6 C9 122.8(4) . . ?
C5 C6 Cs2 95.3(3) . 4_545 ?
C5 C6 C1 120.0(5) . . ?
C5 C6 C9 117.2(5) . . ?
C9 C6 Cs2 106.5(3) . 4_545 ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10A Cs1 88.0(8) . . ?
C11A C10A Cs1 74.8(14) . . ?
C11A C10A P1 123.2(8) . . ?
C11A C10A C15A 116.3(9) . . ?
C15A C10A Cs1 110.8(17) . . ?
C15A C10A P1 120.4(9) . . ?
P1 C10B Cs1 82.7(10) . . ?
C11B C10B Cs1 71.8(17) . . ?
C11B C10B P1 121.1(10) . . ?
C11B C10B C15B 121.0(10) . . ?
C15B C10B Cs1 111(2) . . ?
C15B C10B P1 117.6(11) . . ?
C10A C11A Cs1 82.7(15) . . ?
C10A C11A C16A 122.2(10) . . ?
C12A C11A Cs1 106.1(17) . . ?
C12A C11A C10A 122.4(10) . . ?
C12A C11A C16A 115.4(10) . . ?
C16A C11A Cs1 82.8(15) . . ?
C10B C11B Cs1 86.9(18) . . ?
C10B C11B C16B 123.5(11) . . ?
C12B C11B Cs1 104(2) . . ?
C12B C11B C10B 120.9(11) . . ?
C12B C11B C16B 115.5(11) . . ?
C16B C11B Cs1 77.4(17) . . ?
C11A C12A H12A 120.3 . . ?
C11A C12A C13A 119.4(11) . . ?
C13A C12A H12A 120.3 . . ?
C11B C12B H12B 121.3 . . ?
C11B C12B C13B 117.4(12) . . ?
C13B C12B H12B 121.3 . . ?
C12A C13A C17A 117.3(12) . . ?
C14A C13A C12A 118.7(9) . . ?
C14A C13A C17A 124.0(11) . . ?
C12B C13B C17B 115.2(13) . . ?
C14B C13B C12B 120.4(10) . . ?
C14B C13B C17B 124.4(12) . . ?
C13A C14A H14A 119.1 . . ?
C13A C14A C15A 121.9(10) . . ?
C15A C14A H14A 119.1 . . ?
C13B C14B H14B 118.2 . . ?
C13B C14B C15B 123.5(12) . . ?
C15B C14B H14B 118.2 . . ?
C10A C15A C18A 123.5(10) . . ?
C14A C15A C10A 121.2(11) . . ?
C14A C15A C18A 115.3(10) . . ?
C10B C15B C18B 123.0(12) . . ?
C14B C15B C10B 116.5(12) . . ?
C14B C15B C18B 120.3(12) . . ?
Cs1 C16A H16A 48.7 . . ?
Cs1 C16A H16B 93.3 . . ?
Cs1 C16A H16C 153.9 . . ?
C11A C16A Cs1 72.8(14) . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C15B C18B H18D 109.5 . . ?
C15B C18B H18E 109.5 . . ?
C15B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
P2 C19 Cs1 103.92(16) . . ?
C20 C19 Cs1 78.1(2) . . ?
C20 C19 P2 126.6(4) . . ?
C20 C19 C24 117.3(4) . . ?
C24 C19 Cs1 79.0(2) . . ?
C24 C19 P2 115.3(3) . . ?
C19 C20 Cs1 79.4(2) . . ?
C19 C20 C25 124.3(4) . . ?
C21 C20 Cs1 78.4(3) . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 C25 116.1(4) . . ?
C25 C20 Cs1 113.8(3) . . ?
Cs1 C21 H21 110.9 . . ?
C20 C21 Cs1 79.1(3) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 Cs1 81.3(3) . . ?
C22 C21 C20 123.0(5) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 Cs1 76.9(3) . . ?
C21 C22 C23 117.4(4) . . ?
C21 C22 C26 121.4(5) . . ?
C23 C22 Cs1 79.2(3) . . ?
C23 C22 C26 121.2(5) . . ?
C26 C22 Cs1 113.6(3) . . ?
Cs1 C23 H23 114.5 . . ?
C22 C23 Cs1 78.8(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 Cs1 78.0(3) . . ?
C24 C23 C22 121.9(5) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 Cs1 78.4(2) . . ?
C19 C24 C27 121.9(4) . . ?
C23 C24 Cs1 80.0(3) . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 C27 117.4(4) . . ?
C27 C24 Cs1 114.4(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 Cs4 95.05(18) . 4 ?
C29 C28 Cs4 99.8(3) . 4 ?
C29 C28 P2 118.7(4) . . ?
C33 C28 Cs4 71.6(3) . 4 ?
C33 C28 P2 122.5(4) . . ?
C33 C28 C29 118.7(5) . . ?
C28 C29 C30 119.0(5) . . ?
C28 C29 C34 123.9(5) . . ?
C30 C29 C34 117.1(5) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.3(6) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 117.7(6) . . ?
C30 C31 C35 120.0(7) . . ?
C32 C31 C35 122.3(7) . . ?
Cs4 C32 H32 104.7 4 . ?
C31 C32 Cs4 102.3(4) . 4 ?
C31 C32 H32 118.6 . . ?
C31 C32 C33 122.9(6) . . ?
C33 C32 Cs4 62.8(3) . 4 ?
C33 C32 H32 118.6 . . ?
C28 C33 Cs4 85.7(3) . 4 ?
C28 C33 C36 122.6(4) . . ?
C32 C33 Cs4 96.0(3) . 4 ?
C32 C33 C28 119.3(5) . . ?
C32 C33 C36 118.0(5) . . ?
C36 C33 Cs4 86.9(3) . 4 ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 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 . . ?
P3 C37 Cs3 84.51(15) . . ?
C38 C37 Cs3 78.1(3) . . ?
C38 C37 P3 117.0(4) . . ?
C42 C37 Cs3 101.0(3) . . ?
C42 C37 P3 125.4(4) . . ?
C42 C37 C38 117.3(4) . . ?
C37 C38 Cs3 78.3(3) . . ?
C37 C38 C43 121.6(4) . . ?
C39 C38 Cs3 105.8(3) . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 C43 117.9(5) . . ?
C43 C38 Cs3 86.8(3) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.7(5) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 117.2(5) . . ?
C39 C40 C44 121.5(6) . . ?
C41 C40 C44 121.4(6) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(5) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C45 122.7(5) . . ?
C41 C42 C37 120.0(5) . . ?
C41 C42 C45 117.3(5) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cs1 C45 H45A 50.9 . . ?
Cs1 C45 H45B 60.5 . . ?
Cs1 C45 H45C 112.7 . . ?
C42 C45 Cs1 137.5(3) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P3 C46 Cs4 83.59(15) . . ?
C47 C46 Cs4 91.6(3) . . ?
C47 C46 P3 123.3(4) . . ?
C51 C46 Cs4 97.8(3) . . ?
C51 C46 P3 118.3(4) . . ?
C51 C46 C47 118.3(5) . . ?
C46 C47 C52 122.5(4) . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 C52 117.8(5) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.9(6) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C50 118.7(5) . . ?
C48 C49 C53 121.2(7) . . ?
C50 C49 C53 120.1(7) . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C51 121.9(6) . . ?
C51 C50 H50 119.0 . . ?
C46 C51 C50 119.3(6) . . ?
C46 C51 C54 122.4(5) . . ?
C50 C51 C54 118.3(5) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 P4 125.6(4) . . ?
C56 C55 C60 117.2(5) . . ?
C60 C55 P4 116.5(4) . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 C61 123.6(5) . . ?
C57 C56 C61 116.2(5) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.9(6) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C62 120.5(7) . . ?
C59 C58 C57 117.4(6) . . ?
C59 C58 C62 122.1(6) . . ?
C58 C59 H59 118.5 . . ?
C58 C59 C60 122.9(5) . . ?
C60 C59 H59 118.5 . . ?
C55 C60 C63 121.1(5) . . ?
C59 C60 C55 120.4(5) . . ?
C59 C60 C63 118.5(5) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 P4 119.4(4) . . ?
C65 C64 C69 116.9(5) . . ?
C69 C64 P4 123.7(4) . . ?
C64 C65 C66 120.7(5) . . ?
C64 C65 C70 122.7(5) . . ?
C66 C65 C70 116.6(5) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.3(5) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C71 121.9(6) . . ?
C68 C67 C66 117.2(5) . . ?
C68 C67 C71 120.9(6) . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.7(5) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 C72 121.4(4) . . ?
C68 C69 C64 121.2(5) . . ?
C68 C69 C72 117.4(5) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C74A C73A H73A 109.5 . . ?
C74A C73A H73B 109.5 . . ?
C74A C73A H73C 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C74B C73B H73D 109.5 . . ?
C74B C73B H73E 109.5 . . ?
C74B C73B H73F 109.5 . . ?
C73A C74A H74A 107.8 . . ?
C73A C74A H74B 107.8 . . ?
C73A C74A C75A 118.0(14) . . ?
H74A C74A H74B 107.1 . . ?
C75A C74A H74A 107.8 . . ?
C75A C74A H74B 107.8 . . ?
C73B C74B H74C 107.7 . . ?
C73B C74B H74D 107.7 . . ?
C73B C74B C75B 118(3) . . ?
H74C C74B H74D 107.1 . . ?
C75B C74B H74C 107.7 . . ?
C75B C74B H74D 107.7 . . ?
C74A C75A H75A 107.4 . . ?
C74A C75A H75B 107.4 . . ?
C75A C75A C74A 119.6(11) 2_656 . ?
C75A C75A H75A 107.4 2_656 . ?
C75A C75A H75B 107.4 2_656 . ?
H75A C75A H75B 107.0 . . ?
C74B C75B H75C 105.3 . . ?
C74B C75B H75D 105.3 . . ?
C75B C75B C74B 128(3) 2_656 . ?
C75B C75B H75C 105.3 2_656 . ?
C75B C75B H75D 105.3 2_656 . ?
H75C C75B H75D 106.0 . . ?
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
Cs1 O1 3.006(3) . ?
Cs1 O3 2.996(3) . ?
Cs1 O4 3.092(4) . ?
Cs1 C10A 3.65(3) . ?
Cs1 C11A 3.55(3) . ?
Cs1 C11B 3.66(4) . ?
Cs1 C19 3.620(4) . ?
Cs1 C20 3.603(4) . ?
Cs1 C21 3.594(4) . ?
Cs1 C22 3.648(4) . ?
Cs1 C23 3.653(5) . ?
Cs1 C24 3.628(4) . ?
Cs2 P1 4.0109(15) 4 ?
Cs2 P2 3.9717(14) . ?
Cs2 P3 3.4329(14) . ?
Cs2 O2 3.106(3) . ?
Cs2 O3 3.229(4) . ?
Cs2 O4 2.964(4) . ?
Cs2 C1 3.444(5) 4 ?
Cs2 C2 3.515(4) 4 ?
Cs2 C3 3.874(5) 4 ?
Cs2 C6 3.690(5) 4 ?
Cs3 P1 3.4568(16) 4 ?
Cs3 P2 3.4874(13) . ?
Cs3 P3 3.7782(14) . ?
Cs3 P4 3.7812(16) 4 ?
Cs3 O1 3.192(3) 4 ?
Cs3 O2 2.997(3) . ?
Cs3 C37 3.471(4) . ?
Cs3 C38 3.469(5) . ?
Cs3 C70 3.754(6) 4 ?
Cs4 P3 3.9482(14) . ?
Cs4 P4 3.7428(15) . ?
Cs4 O1 3.003(3) . ?
Cs4 O2 3.385(3) 4_545 ?
Cs4 O3 3.003(3) . ?
Cs4 O4 3.167(4) . ?
Cs4 C28 3.615(5) 4_545 ?
Cs4 C32 3.845(6) 4_545 ?
Cs4 C33 3.440(5) 4_545 ?
Cs4 C36 3.680(5) 4_545 ?
Cs4 C46 3.685(4) . ?
P1 O1 1.555(3) . ?
P1 C1 1.865(5) . ?
P1 C10A 1.894(10) . ?
P1 C10B 1.851(11) . ?
P2 O2 1.558(3) . ?
P2 C19 1.876(4) . ?
P2 C28 1.882(5) . ?
P3 O3 1.555(3) . ?
P3 C37 1.861(5) . ?
P3 C46 1.887(5) . ?
P4 O4 1.543(4) . ?
P4 C55 1.875(5) . ?
P4 C64 1.884(5) . ?
C1 C2 1.411(7) . ?
C1 C6 1.425(7) . ?
C2 C3 1.385(7) . ?
C2 C7 1.509(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(8) . ?
C4 C5 1.369(8) . ?
C4 C8 1.512(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(7) . ?
C6 C9 1.510(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A C11A 1.409(12) . ?
C10A C15A 1.418(11) . ?
C10B C11B 1.400(12) . ?
C10B C15B 1.418(12) . ?
C11A C12A 1.400(11) . ?
C11A C16A 1.537(12) . ?
C11B C12B 1.392(12) . ?
C11B C16B 1.537(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.419(13) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.419(14) . ?
C13A C14A 1.373(15) . ?
C13A C17A 1.552(12) . ?
C13B C14B 1.368(16) . ?
C13B C17B 1.534(14) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.392(13) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.372(14) . ?
C15A C18A 1.504(14) . ?
C15B C18B 1.488(15) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 C20 1.412(7) . ?
C19 C24 1.420(6) . ?
C20 C21 1.404(6) . ?
C20 C25 1.508(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(7) . ?
C22 C23 1.392(7) . ?
C22 C26 1.512(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 C27 1.518(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.413(7) . ?
C28 C33 1.403(7) . ?
C29 C30 1.418(8) . ?
C29 C34 1.517(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.365(9) . ?
C31 C32 1.385(9) . ?
C31 C35 1.538(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(7) . ?
C33 C36 1.506(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.418(7) . ?
C37 C42 1.413(7) . ?
C38 C39 1.387(7) . ?
C38 C43 1.508(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(8) . ?
C40 C41 1.390(8) . ?
C40 C44 1.511(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.407(7) . ?
C42 C45 1.508(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
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 C47 1.410(7) . ?
C46 C51 1.396(7) . ?
C47 C48 1.407(7) . ?
C47 C52 1.500(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.352(9) . ?
C49 C50 1.374(10) . ?
C49 C53 1.524(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.410(8) . ?
C51 C54 1.515(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.404(7) . ?
C55 C60 1.421(7) . ?
C56 C57 1.416(8) . ?
C56 C61 1.515(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(8) . ?
C58 C59 1.378(9) . ?
C58 C62 1.518(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(8) . ?
C60 C63 1.521(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.395(7) . ?
C64 C69 1.410(7) . ?
C65 C66 1.395(7) . ?
C65 C70 1.513(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(8) . ?
C67 C68 1.379(8) . ?
C67 C71 1.516(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(7) . ?
C69 C72 1.516(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C73A C74A 1.481(15) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C73B C74B 1.48(2) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C74A C75A 1.535(16) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C74B C75B 1.52(2) . ?
C75A C75A 1.42(2) 2_656 ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75B C75B 1.40(2) 2_656 ?
C75B H75C 0.9900 . ?
C75B H75D 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
Cs1 P1 O1 Cs3 122.88(18) . . . 4_545 ?
Cs1 P1 O1 Cs4 -178.2(6) . . . . ?
Cs1 P1 C1 Cs2 138.09(8) . . . 4_545 ?
Cs1 P1 C1 C2 56.6(5) . . . . ?
Cs1 P1 C1 C6 -132.1(3) . . . . ?
Cs1 P1 C10A C11A 70(2) . . . . ?
Cs1 P1 C10A C15A -113(2) . . . . ?
Cs1 P1 C10B C11B 64(2) . . . . ?
Cs1 P1 C10B C15B -110(3) . . . . ?
Cs1 P4 O4 Cs2 125.2(6) . . . . ?
Cs1 P4 O4 Cs4 -80.68(14) . . . . ?
Cs1 P4 C55 C56 -15.7(8) . . . . ?
Cs1 P4 C55 C60 174.2(3) . . . . ?
Cs1 P4 C64 C65 71.2(4) . . . . ?
Cs1 P4 C64 C69 -107.7(4) . . . . ?
Cs1 C10A C11A C12A -104(3) . . . . ?
Cs1 C10A C11A C16A 77(2) . . . . ?
Cs1 C10A C15A C14A 81(2) . . . . ?
Cs1 C10A C15A C18A -98(2) . . . . ?
Cs1 C10B C11B C12B -104(3) . . . . ?
Cs1 C10B C11B C16B 73(3) . . . . ?
Cs1 C10B C15B C14B 85(3) . . . . ?
Cs1 C10B C15B C18B -100(3) . . . . ?
Cs1 C11A C12A C13A -91.9(19) . . . . ?
Cs1 C11B C12B C13B -98(2) . . . . ?
Cs1 C19 C20 C21 -70.0(4) . . . . ?
Cs1 C19 C20 C25 111.7(4) . . . . ?
Cs1 C19 C24 C23 70.9(4) . . . . ?
Cs1 C19 C24 C27 -111.7(4) . . . . ?
Cs1 C20 C21 C22 -72.0(4) . . . . ?
Cs1 C21 C22 C23 -70.3(4) . . . . ?
Cs1 C21 C22 C26 109.9(4) . . . . ?
Cs1 C22 C23 C24 -68.1(4) . . . . ?
Cs1 C23 C24 C19 -70.0(4) . . . . ?
Cs1 C23 C24 C27 112.5(4) . . . . ?
Cs2 P1 O1 Cs1 179.69(12) 4_545 . . . ?
Cs2 P1 O1 Cs3 -57.43(8) 4_545 . . 4_545 ?
Cs2 P1 O1 Cs4 1.5(5) 4_545 . . . ?
Cs2 P1 C1 C2 -81.5(4) 4_545 . . . ?
Cs2 P1 C1 C6 89.8(4) 4_545 . . . ?
Cs2 P1 C10A Cs1 -162.5(6) 4_545 . . . ?
Cs2 P1 C10A C11A -92(2) 4_545 . . . ?
Cs2 P1 C10A C15A 84(2) 4_545 . . . ?
Cs2 P1 C10B Cs1 -169.5(6) 4_545 . . . ?
Cs2 P1 C10B C11B -106(2) 4_545 . . . ?
Cs2 P1 C10B C15B 81(3) 4_545 . . . ?
Cs2 P2 O2 Cs3 88.84(13) . . . . ?
Cs2 P2 O2 Cs4 168.0(2) . . . 4 ?
Cs2 P2 C19 Cs1 -48.73(12) . . . . ?
Cs2 P2 C19 C20 36.6(4) . . . . ?
Cs2 P2 C19 C24 -133.0(3) . . . . ?
Cs2 P2 C28 Cs4 19.4(4) . . . 4 ?
Cs2 P2 C28 C29 123.4(4) . . . . ?
Cs2 P2 C28 C33 -52.0(6) . . . . ?
Cs2 P3 O3 Cs1 55.8(5) . . . . ?
Cs2 P3 O3 Cs4 -98.61(16) . . . . ?
Cs2 P3 C37 Cs3 28.5(2) . . . . ?
Cs2 P3 C37 C38 102.1(3) . . . . ?
Cs2 P3 C37 C42 -71.2(4) . . . . ?
Cs2 P3 C46 Cs4 57.00(18) . . . . ?
Cs2 P3 C46 C47 144.7(3) . . . . ?
Cs2 P3 C46 C51 -38.4(5) . . . . ?
Cs2 C1 C2 C3 86.6(4) 4_545 . . . ?
Cs2 C1 C2 C7 -92.1(4) 4_545 . . . ?
Cs2 C1 C6 C5 -83.8(5) 4_545 . . . ?
Cs2 C1 C6 C9 96.5(5) 4_545 . . . ?
Cs2 C2 C3 C4 76.1(5) 4_545 . . . ?
Cs2 C3 C4 C5 59.2(5) 4_545 . . . ?
Cs2 C3 C4 C8 -121.7(5) 4_545 . . . ?
Cs3 P1 O1 Cs1 -122.88(18) 4_545 . . . ?
Cs3 P1 O1 Cs4 58.9(4) 4_545 . . . ?
Cs3 P1 C1 Cs2 20.26(18) 4_545 . . 4_545 ?
Cs3 P1 C1 C2 -61.2(4) 4_545 . . . ?
Cs3 P1 C1 C6 110.1(4) 4_545 . . . ?
Cs3 P1 C10A Cs1 59.6(8) 4_545 . . . ?
Cs3 P1 C10A C11A 129.9(19) 4_545 . . . ?
Cs3 P1 C10A C15A -54(3) 4_545 . . . ?
Cs3 P1 C10B Cs1 69.5(9) 4_545 . . . ?
Cs3 P1 C10B C11B 133(2) 4_545 . . . ?
Cs3 P1 C10B C15B -40(3) 4_545 . . . ?
Cs3 P2 O2 Cs2 -88.84(13) . . . . ?
Cs3 P2 O2 Cs4 79.13(12) . . . 4 ?
Cs3 P2 C19 Cs1 -32.8(5) . . . . ?
Cs3 P2 C19 C20 52.6(6) . . . . ?
Cs3 P2 C19 C24 -117.0(4) . . . . ?
Cs3 P2 C28 Cs4 -46.89(12) . . . 4 ?
Cs3 P2 C28 C29 57.1(4) . . . . ?
Cs3 P2 C28 C33 -118.2(4) . . . . ?
Cs3 P3 O3 Cs1 1.0(6) . . . . ?
Cs3 P3 O3 Cs2 -54.75(11) . . . . ?
Cs3 P3 O3 Cs4 -153.36(9) . . . . ?
Cs3 P3 C37 C38 73.7(3) . . . . ?
Cs3 P3 C37 C42 -99.6(4) . . . . ?
Cs3 P3 C46 Cs4 160.93(14) . . . . ?
Cs3 P3 C46 C47 -111.4(4) . . . . ?
Cs3 P3 C46 C51 65.5(5) . . . . ?
Cs3 P4 O4 Cs1 61.18(18) 4_545 . . . ?
Cs3 P4 O4 Cs2 -173.6(4) 4_545 . . . ?
Cs3 P4 O4 Cs4 -19.51(18) 4_545 . . . ?
Cs3 P4 C55 C56 115.7(4) 4_545 . . . ?
Cs3 P4 C55 C60 -54.4(4) 4_545 . . . ?
Cs3 P4 C64 C65 -16.0(5) 4_545 . . . ?
Cs3 P4 C64 C69 165.1(4) 4_545 . . . ?
Cs3 C37 C38 C39 -101.6(4) . . . . ?
Cs3 C37 C38 C43 78.8(4) . . . . ?
Cs3 C37 C42 C41 87.0(4) . . . . ?
Cs3 C37 C42 C45 -93.2(4) . . . . ?
Cs3 C38 C39 C40 -84.1(5) . . . . ?
Cs4 P2 O2 Cs2 -168.0(2) 4 . . . ?
Cs4 P2 O2 Cs3 -79.13(12) 4 . . . ?
Cs4 P2 C19 Cs1 -143.97(7) 4 . . . ?
Cs4 P2 C19 C20 -58.6(4) 4 . . . ?
Cs4 P2 C19 C24 131.8(3) 4 . . . ?
Cs4 P2 C28 C29 104.0(4) 4 . . . ?
Cs4 P2 C28 C33 -71.3(4) 4 . . . ?
Cs4 P3 O3 Cs1 154.4(7) . . . . ?
Cs4 P3 O3 Cs2 98.61(16) . . . . ?
Cs4 P3 C37 Cs3 155.64(11) . . . . ?
Cs4 P3 C37 C38 -130.7(3) . . . . ?
Cs4 P3 C37 C42 56.0(5) . . . . ?
Cs4 P3 C46 C47 87.7(4) . . . . ?
Cs4 P3 C46 C51 -95.4(4) . . . . ?
Cs4 P4 O4 Cs1 80.68(14) . . . . ?
Cs4 P4 O4 Cs2 -154.1(6) . . . . ?
Cs4 P4 C55 C56 47.8(4) . . . . ?
Cs4 P4 C55 C60 -122.3(3) . . . . ?
Cs4 P4 C64 C65 69.0(5) . . . . ?
Cs4 P4 C64 C69 -109.8(5) . . . . ?
Cs4 C28 C29 C30 -77.2(5) 4 . . . ?
Cs4 C28 C29 C34 103.1(5) 4 . . . ?
Cs4 C28 C33 C32 94.5(4) 4 . . . ?
Cs4 C28 C33 C36 -83.5(4) 4 . . . ?
Cs4 C32 C33 C28 -88.4(4) 4 . . . ?
Cs4 C32 C33 C36 89.7(4) 4 . . . ?
Cs4 C46 C47 C48 -102.2(4) . . . . ?
Cs4 C46 C47 C52 77.2(4) . . . . ?
Cs4 C46 C51 C50 100.2(5) . . . . ?
Cs4 C46 C51 C54 -79.6(5) . . . . ?
P1 C1 C2 Cs2 87.7(3) . . . 4_545 ?
P1 C1 C2 C3 174.3(4) . . . . ?
P1 C1 C2 C7 -4.4(7) . . . . ?
P1 C1 C6 Cs2 -92.9(3) . . . 4_545 ?
P1 C1 C6 C5 -176.7(4) . . . . ?
P1 C1 C6 C9 3.6(7) . . . . ?
P1 C10A C11A Cs1 -77.3(19) . . . . ?
P1 C10A C11A C12A 178(2) . . . . ?
P1 C10A C11A C16A -1(4) . . . . ?
P1 C10A C15A C14A -178.8(19) . . . . ?
P1 C10A C15A C18A 2(3) . . . . ?
P1 C10B C11B Cs1 -69(2) . . . . ?
P1 C10B C11B C12B -174(3) . . . . ?
P1 C10B C11B C16B 4(4) . . . . ?
P1 C10B C15B C14B 177(2) . . . . ?
P1 C10B C15B C18B -7(4) . . . . ?
P2 C19 C20 Cs1 -98.6(3) . . . . ?
P2 C19 C20 C21 -168.6(3) . . . . ?
P2 C19 C20 C25 13.1(7) . . . . ?
P2 C19 C24 Cs1 100.3(2) . . . . ?
P2 C19 C24 C23 171.2(3) . . . . ?
P2 C19 C24 C27 -11.4(5) . . . . ?
P2 C28 C29 C30 -178.5(4) . . . . ?
P2 C28 C29 C34 1.8(7) . . . . ?
P2 C28 C33 Cs4 84.1(3) . . . 4 ?
P2 C28 C33 C32 178.6(4) . . . . ?
P2 C28 C33 C36 0.6(7) . . . . ?
P3 C37 C38 Cs3 -77.5(3) . . . . ?
P3 C37 C38 C39 -179.1(4) . . . . ?
P3 C37 C38 C43 1.4(6) . . . . ?
P3 C37 C42 C41 178.0(4) . . . . ?
P3 C37 C42 C45 -2.1(6) . . . . ?
P3 C46 C47 C48 174.4(4) . . . . ?
P3 C46 C47 C52 -6.2(7) . . . . ?
P3 C46 C51 C50 -172.9(4) . . . . ?
P3 C46 C51 C54 7.3(7) . . . . ?
P4 C55 C56 C57 -173.0(4) . . . . ?
P4 C55 C56 C61 6.1(7) . . . . ?
P4 C55 C60 C59 173.4(4) . . . . ?
P4 C55 C60 C63 -7.4(6) . . . . ?
P4 C64 C65 C66 179.2(4) . . . . ?
P4 C64 C65 C70 -1.9(7) . . . . ?
P4 C64 C69 C68 -179.6(4) . . . . ?
P4 C64 C69 C72 -0.5(7) . . . . ?
O1 P1 C1 Cs2 96.21(17) . . . 4_545 ?
O1 P1 C1 C2 14.8(5) . . . . ?
O1 P1 C1 C6 -174.0(3) . . . . ?
O1 P1 C10A Cs1 -9.6(4) . . . . ?
O1 P1 C10A C11A 61(2) . . . . ?
O1 P1 C10A C15A -123(2) . . . . ?
O1 P1 C10B Cs1 -6.7(5) . . . . ?
O1 P1 C10B C11B 57(3) . . . . ?
O1 P1 C10B C15B -117(2) . . . . ?
O2 P2 C19 Cs1 -91.28(19) . . . . ?
O2 P2 C19 C20 -5.9(4) . . . . ?
O2 P2 C19 C24 -175.6(3) . . . . ?
O2 P2 C28 Cs4 13.75(19) . . . 4 ?
O2 P2 C28 C29 117.8(4) . . . . ?
O2 P2 C28 C33 -57.6(4) . . . . ?
O3 P3 C37 Cs3 110.52(16) . . . . ?
O3 P3 C37 C38 -175.8(3) . . . . ?
O3 P3 C37 C42 10.9(5) . . . . ?
O3 P3 C46 Cs4 -19.42(19) . . . . ?
O3 P3 C46 C47 68.3(4) . . . . ?
O3 P3 C46 C51 -114.9(4) . . . . ?
O4 P4 C55 C56 -13.0(5) . . . . ?
O4 P4 C55 C60 177.0(4) . . . . ?
O4 P4 C64 C65 117.9(4) . . . . ?
O4 P4 C64 C69 -61.0(5) . . . . ?
C1 P1 O1 Cs1 117.4(2) . . . . ?
C1 P1 O1 Cs3 -119.71(17) . . . 4_545 ?
C1 P1 O1 Cs4 -60.8(5) . . . . ?
C1 P1 C10A Cs1 -123.1(3) . . . . ?
C1 P1 C10A C11A -53(2) . . . . ?
C1 P1 C10A C15A 124(2) . . . . ?
C1 P1 C10B Cs1 -122.3(3) . . . . ?
C1 P1 C10B C11B -59(3) . . . . ?
C1 P1 C10B C15B 128(2) . . . . ?
C1 C2 C3 Cs2 -75.8(4) . . . 4_545 ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C1 C6 Cs2 79.1(4) . . . 4_545 ?
C2 C1 C6 C5 -4.6(7) . . . . ?
C2 C1 C6 C9 175.7(5) . . . . ?
C2 C3 C4 C5 -2.3(8) . . . . ?
C2 C3 C4 C8 176.7(5) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 Cs2 -65.9(5) . . . 4_545 ?
C4 C5 C6 C1 2.8(8) . . . . ?
C4 C5 C6 C9 -177.5(5) . . . . ?
C6 C1 C2 Cs2 -83.5(4) . . . 4_545 ?
C6 C1 C2 C3 3.1(7) . . . . ?
C6 C1 C2 C7 -175.6(4) . . . . ?
C7 C2 C3 Cs2 103.0(4) . . . 4_545 ?
C7 C2 C3 C4 179.1(5) . . . . ?
C8 C4 C5 C6 -178.3(5) . . . . ?
C10A P1 O1 Cs1 13.8(7) . . . . ?
C10A P1 O1 Cs3 136.6(6) . . . 4_545 ?
C10A P1 O1 Cs4 -164.4(8) . . . . ?
C10A P1 C1 Cs2 -157.6(7) . . . 4_545 ?
C10A P1 C1 C2 121.0(8) . . . . ?
C10A P1 C1 C6 -67.8(8) . . . . ?
C10A C11A C12A C13A 0(4) . . . . ?
C10A C11A C16A Cs1 -77(2) . . . . ?
C10B P1 O1 Cs1 10.1(8) . . . . ?
C10B P1 O1 Cs3 133.0(7) . . . 4_545 ?
C10B P1 O1 Cs4 -168.1(8) . . . . ?
C10B P1 C1 Cs2 -149.8(8) . . . 4_545 ?
C10B P1 C1 C2 128.7(9) . . . . ?
C10B P1 C1 C6 -60.0(9) . . . . ?
C10B C11B C12B C13B -3(4) . . . . ?
C11A C10A C15A C14A -2(4) . . . . ?
C11A C10A C15A C18A 179(2) . . . . ?
C11A C12A C13A C14A -1(3) . . . . ?
C11A C12A C13A C17A 180(2) . . . . ?
C11B C10B C15B C14B 4(4) . . . . ?
C11B C10B C15B C18B 180(3) . . . . ?
C11B C12B C13B C14B 3(4) . . . . ?
C11B C12B C13B C17B -175(3) . . . . ?
C12A C11A C16A Cs1 104(2) . . . . ?
C12A C13A C14A C15A 0(3) . . . . ?
C12B C13B C14B C15B 1(3) . . . . ?
C13A C14A C15A C10A 1(3) . . . . ?
C13A C14A C15A C18A -179.6(17) . . . . ?
C13B C14B C15B C10B -4(4) . . . . ?
C13B C14B C15B C18B -180(2) . . . . ?
C15A C10A C11A Cs1 106(2) . . . . ?
C15A C10A C11A C12A 2(4) . . . . ?
C15A C10A C11A C16A -177(3) . . . . ?
C15B C10B C11B Cs1 104(3) . . . . ?
C15B C10B C11B C12B -1(5) . . . . ?
C15B C10B C11B C16B 177(3) . . . . ?
C16A C11A C12A C13A 179(2) . . . . ?
C16B C11B C12B C13B 180(2) . . . . ?
C17A C13A C14A C15A 180(2) . . . . ?
C17B C13B C14B C15B 178(3) . . . . ?
C19 P2 O2 Cs2 69.3(2) . . . . ?
C19 P2 O2 Cs3 158.17(15) . . . . ?
C19 P2 O2 Cs4 -122.70(17) . . . 4 ?
C19 P2 C28 Cs4 128.84(17) . . . 4 ?
C19 P2 C28 C29 -127.1(4) . . . . ?
C19 P2 C28 C33 57.5(4) . . . . ?
C19 C20 C21 Cs1 70.5(4) . . . . ?
C19 C20 C21 C22 -1.5(7) . . . . ?
C20 C19 C24 Cs1 -70.3(4) . . . . ?
C20 C19 C24 C23 0.6(6) . . . . ?
C20 C19 C24 C27 178.0(4) . . . . ?
C20 C21 C22 Cs1 70.9(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C20 C21 C22 C26 -179.2(4) . . . . ?
C21 C22 C23 Cs1 69.0(4) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C23 C24 Cs1 68.5(4) . . . . ?
C22 C23 C24 C19 -1.5(7) . . . . ?
C22 C23 C24 C27 -179.0(4) . . . . ?
C24 C19 C20 Cs1 70.8(3) . . . . ?
C24 C19 C20 C21 0.9(6) . . . . ?
C24 C19 C20 C25 -177.5(4) . . . . ?
C25 C20 C21 Cs1 -111.0(4) . . . . ?
C25 C20 C21 C22 177.0(4) . . . . ?
C26 C22 C23 Cs1 -111.2(4) . . . . ?
C26 C22 C23 C24 -179.3(4) . . . . ?
C28 P2 O2 Cs2 176.22(17) . . . . ?
C28 P2 O2 Cs3 -94.94(18) . . . . ?
C28 P2 O2 Cs4 -15.8(2) . . . 4 ?
C28 P2 C19 Cs1 158.51(19) . . . . ?
C28 P2 C19 C20 -116.1(4) . . . . ?
C28 P2 C19 C24 74.2(4) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C29 C28 C33 Cs4 -91.2(4) . . . 4 ?
C29 C28 C33 C32 3.3(7) . . . . ?
C29 C28 C33 C36 -174.7(4) . . . . ?
C29 C30 C31 C32 1.9(9) . . . . ?
C29 C30 C31 C35 -176.5(6) . . . . ?
C30 C31 C32 Cs4 63.9(6) . . . 4 ?
C30 C31 C32 C33 -1.6(9) . . . . ?
C31 C32 C33 Cs4 87.4(6) . . . 4 ?
C31 C32 C33 C28 -1.0(8) . . . . ?
C31 C32 C33 C36 177.1(5) . . . . ?
C33 C28 C29 C30 -2.9(7) . . . . ?
C33 C28 C29 C34 177.3(5) . . . . ?
C34 C29 C30 C31 -179.9(6) . . . . ?
C35 C31 C32 Cs4 -117.7(6) . . . 4 ?
C35 C31 C32 C33 176.8(6) . . . . ?
C37 P3 O3 Cs1 -72.7(6) . . . . ?
C37 P3 O3 Cs2 -128.47(16) . . . . ?
C37 P3 O3 Cs4 132.92(19) . . . . ?
C37 P3 C46 Cs4 -135.88(16) . . . . ?
C37 P3 C46 C47 -48.2(4) . . . . ?
C37 P3 C46 C51 128.7(4) . . . . ?
C37 C38 C39 C40 1.5(7) . . . . ?
C37 C42 C45 Cs1 8.7(7) . . . . ?
C38 C37 C42 C41 4.7(6) . . . . ?
C38 C37 C42 C45 -175.4(4) . . . . ?
C38 C39 C40 C41 2.8(8) . . . . ?
C38 C39 C40 C44 -176.4(5) . . . . ?
C39 C40 C41 C42 -3.2(7) . . . . ?
C40 C41 C42 C37 -0.6(7) . . . . ?
C40 C41 C42 C45 179.6(5) . . . . ?
C41 C42 C45 Cs1 -171.4(3) . . . . ?
C42 C37 C38 Cs3 96.4(4) . . . . ?
C42 C37 C38 C39 -5.2(7) . . . . ?
C42 C37 C38 C43 175.2(4) . . . . ?
C43 C38 C39 C40 -178.9(5) . . . . ?
C44 C40 C41 C42 175.9(5) . . . . ?
C46 P3 O3 Cs1 -178.7(5) . . . . ?
C46 P3 O3 Cs2 125.52(19) . . . . ?
C46 P3 O3 Cs4 26.9(3) . . . . ?
C46 P3 C37 Cs3 -137.87(17) . . . . ?
C46 P3 C37 C38 -64.2(4) . . . . ?
C46 P3 C37 C42 122.5(4) . . . . ?
C46 C47 C48 C49 -1.8(8) . . . . ?
C47 C46 C51 C50 4.1(7) . . . . ?
C47 C46 C51 C54 -175.7(5) . . . . ?
C47 C48 C49 C50 4.1(8) . . . . ?
C47 C48 C49 C53 -177.9(5) . . . . ?
C48 C49 C50 C51 -2.4(8) . . . . ?
C49 C50 C51 C46 -1.8(8) . . . . ?
C49 C50 C51 C54 178.0(5) . . . . ?
C51 C46 C47 C48 -2.4(7) . . . . ?
C51 C46 C47 C52 177.0(5) . . . . ?
C52 C47 C48 C49 178.8(5) . . . . ?
C53 C49 C50 C51 179.6(5) . . . . ?
C55 P4 O4 Cs1 -178.82(17) . . . . ?
C55 P4 O4 Cs2 -53.6(6) . . . . ?
C55 P4 O4 Cs4 100.50(19) . . . . ?
C55 P4 C64 C65 -127.0(4) . . . . ?
C55 P4 C64 C69 54.1(5) . . . . ?
C55 C56 C57 C58 1.8(8) . . . . ?
C56 C55 C60 C59 2.5(7) . . . . ?
C56 C55 C60 C63 -178.4(5) . . . . ?
C56 C57 C58 C59 0.1(8) . . . . ?
C56 C57 C58 C62 179.4(5) . . . . ?
C57 C58 C59 C60 -0.6(8) . . . . ?
C58 C59 C60 C55 -0.7(8) . . . . ?
C58 C59 C60 C63 -179.8(5) . . . . ?
C60 C55 C56 C57 -3.0(7) . . . . ?
C60 C55 C56 C61 176.1(5) . . . . ?
C61 C56 C57 C58 -177.4(5) . . . . ?
C62 C58 C59 C60 -179.9(5) . . . . ?
C64 P4 O4 Cs1 -71.5(2) . . . . ?
C64 P4 O4 Cs2 53.7(6) . . . . ?
C64 P4 O4 Cs4 -152.21(19) . . . . ?
C64 P4 C55 C56 -123.5(4) . . . . ?
C64 P4 C55 C60 66.5(4) . . . . ?
C64 C65 C66 C67 0.2(8) . . . . ?
C65 C64 C69 C68 1.5(7) . . . . ?
C65 C64 C69 C72 -179.4(5) . . . . ?
C65 C66 C67 C68 1.8(8) . . . . ?
C65 C66 C67 C71 -179.7(6) . . . . ?
C66 C67 C68 C69 -2.2(8) . . . . ?
C67 C68 C69 C64 0.6(8) . . . . ?
C67 C68 C69 C72 -178.6(5) . . . . ?
C69 C64 C65 C66 -1.8(7) . . . . ?
C69 C64 C65 C70 177.1(5) . . . . ?
C70 C65 C66 C67 -178.8(5) . . . . ?
C71 C67 C68 C69 179.3(5) . . . . ?
C73A C74A C75A C75A 178.6(16) . . . 2_656 ?
C73B C74B C75B C75B 169(3) . . . 2_656 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.309 0.250 622.9 293.6 ?
2 0.000 0.309 0.750 622.9 293.5 ?
3 0.500 0.191 0.250 622.9 293.6 ?
4 0.500 0.809 0.750 622.9 293.5 ?
