#------------------------------------------------------------------------------
#$Date: 2025-07-05 09:37:49 +0200 (Sat 05 de Jul de 2025) $
#$Revision: 300358 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719001.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_7719001
loop_
_publ_author_name
'Wu, Xiao-Jun'
'Guo, Hong-Yao'
'Lin, Wei-Quan'
'Meng, Yan'
'Leng, Ji-Dong'
_publ_section_title
;
 Six-coordinate lanthanide complexes based on bidentate phosphine oxide
 ligands: synthesis, structure and magnetic properties
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              7819
_journal_page_last               7827
_journal_paper_doi               10.1039/D5DT00422E
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C50 H44 Cl2 Er O4 P4, C4 H8 O, Cl'
_chemical_formula_sum            'C54 H52 Cl3 Er O5 P4'
_chemical_formula_weight         1178.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-09 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.00542(13)
_cell_length_b                   21.75103(16)
_cell_length_c                   22.46591(16)
_cell_measurement_reflns_used    31552
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.2210
_cell_measurement_theta_min      3.5140
_cell_volume                     10264.44(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -124.00   4.00   0.50    0.50    --  -40.39 -14.00 103.00  256
  2  ω     87.00 174.00   0.50    2.50    --   99.00 112.00  56.00  174
  3  ω     39.00  68.00   0.50    2.50    --   99.00  14.00 -85.00   58
  4  ω     47.00  73.00   0.50    2.50    --   99.00-133.00-113.00   52
  5  ω     45.00  91.00   0.50    0.50    --   40.39-125.00 -60.00   92
  6  ω     29.00  71.00   0.50    2.50    --   99.00 -61.00 -60.00   84
  7  ω    110.00 136.00   0.50    2.50    --   99.00 125.00 150.00   52
  8  ω     22.00  53.00   0.50    2.50    --   99.00 -45.00  30.00   62
  9  ω     23.00  52.00   0.50    2.50    --   99.00 -45.00  90.00   58
 10  ω     22.00  49.00   0.50    2.50    --   99.00 -45.00-150.00   54
 11  ω     77.00 104.00   0.50    2.50    --   99.00-125.00  90.00   54
 12  ω    143.00 169.00   0.50    2.50    --   99.00 125.00 150.00   52
 13  ω     28.00  53.00   0.50    2.50    --   99.00 -45.00 -60.00   50
 14  ω     59.00 107.00   0.50    2.50    --   99.00 -77.00  90.00   96
 15  ω     60.00  85.00   0.50    2.50    --   99.00 -94.00 -30.00   50
 16  ω     21.00  47.00   0.50    2.50    --   99.00 -45.00-180.00   52
 17  ω    122.00 176.00   0.50    2.50    --   99.00  45.00 -60.00  108
 18  ω     31.00  61.00   0.50    2.50    --   99.00-125.00  30.00   60
 19  ω     28.00  53.00   0.50    2.50    --   99.00 -45.00 -30.00   50
 20  ω     63.00 117.00   0.50    2.50    --   99.00-135.00  67.00  108
 21  ω     93.00 142.00   0.50    2.50    --   99.00  14.00 -85.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0135399000
_diffrn_orient_matrix_UB_12      -0.0126249000
_diffrn_orient_matrix_UB_13      -0.0662831000
_diffrn_orient_matrix_UB_21      0.0020725000
_diffrn_orient_matrix_UB_22      0.0697333000
_diffrn_orient_matrix_UB_23      -0.0120258000
_diffrn_orient_matrix_UB_31      0.0719928000
_diffrn_orient_matrix_UB_32      0.0002250000
_diffrn_orient_matrix_UB_33      0.0128929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49673
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.419
_diffrn_reflns_theta_min         3.525
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             4760
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.977
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9717
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0395
_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)+(0.0496P)²+22.7020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8581
_reflns_number_total             9717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00422e2.cif
_cod_data_source_block           er
_cod_database_code               7719001
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         ErP5O6Cl3C54H52
_chemical_oxdiff_usercomment     'Er Cl P O C H'
_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   0.840
_shelx_estimated_absorpt_t_min   0.714
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O64A-C67A
 2.35 with sigma of 0.01
 C63-O64 \\sim C63A-O64A
 with sigma of 0.02
 C63-C67 \\sim C63A-C67A
 with sigma of 0.02
 O64-C65 \\sim O64A-C65A
 with sigma of 0.02
 C66-C65 \\sim C66A-C65A
 with sigma of 0.02
 C66-C67 \\sim C66A-C67A
 with sigma of 0.02
 C63-C66 \\sim C63A-C66A
 with sigma of 0.04
 C63-C65 \\sim C63A-C65A
 with sigma of 0.04
 O64-C66 \\sim O64A-C66A
 with sigma of 0.04
 O64-C67 \\sim O64A-C67A
 with sigma of 0.04
 C65-C67 \\sim C65A-C67A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C63) = Uanis(O64) = Uanis(C66) = Uanis(C65) = Uanis(C67) = Uanis(C67A) =
Uanis(C63A) = Uanis(O64A) = Uanis(C65A) = Uanis(C66A)
4. Others
 Sof(O64A)=Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C65A)=Sof(H65C)=Sof(H65D)=
 Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=Sof(H67C)=Sof(H67D)=1-FVAR(1)
 Sof(O64)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=
 Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=Sof(H67B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C45(H45A,H45B), C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C63A(H63C,H63D), C65A(H65C,H65D), C66A(H66C,H66D), C67A(H67C,
 H67D)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.770
_oxdiff_exptl_absorpt_empirical_full_min 0.632
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Er1 Er 0.54004(2) 0.35433(2) 0.60783(2) 0.01844(7) Uani 1 1 d . . . . .
Cl60 Cl 0.49652(4) 0.33085(4) 0.50467(4) 0.03129(19) Uani 1 1 d . . . . .
P3 P 0.70492(4) 0.32359(4) 0.61285(3) 0.01821(16) Uani 1 1 d . . . . .
P5 P 0.66863(4) 0.44935(3) 0.56940(3) 0.01516(15) Uani 1 1 d . . . . .
P32 P 0.53764(4) 0.40532(4) 0.75575(3) 0.01759(16) Uani 1 1 d . . . . .
P46 P 0.43041(4) 0.44998(4) 0.67767(3) 0.01761(16) Uani 1 1 d . . . . .
O2 O 0.63626(11) 0.30697(10) 0.60254(10) 0.0223(5) Uani 1 1 d . . . . .
O6 O 0.59917(10) 0.43279(10) 0.57269(9) 0.0189(4) Uani 1 1 d . . . . .
O31 O 0.57323(10) 0.38837(11) 0.69962(9) 0.0219(5) Uani 1 1 d . . . . .
O47 O 0.46668(11) 0.42700(11) 0.62437(10) 0.0209(5) Uani 1 1 d . . . . .
C4 C 0.71513(14) 0.40555(14) 0.62220(13) 0.0164(6) Uani 1 1 d . . . . .
H4A H 0.760693 0.416002 0.617268 0.020 Uiso 1 1 calc R U . . .
H4B H 0.702372 0.417197 0.663099 0.020 Uiso 1 1 calc R U . . .
C7 C 0.70042(15) 0.43451(14) 0.49704(13) 0.0190(6) Uani 1 1 d . . . . .
C8 C 0.65979(16) 0.41353(15) 0.45243(14) 0.0213(6) Uani 1 1 d . . . . .
H8 H 0.615805 0.407436 0.460310 0.026 Uiso 1 1 calc R U . . .
C9 C 0.68472(18) 0.40156(16) 0.39587(14) 0.0255(7) Uani 1 1 d . . . . .
H9 H 0.657670 0.387199 0.364962 0.031 Uiso 1 1 calc R U . . .
C10 C 0.74879(18) 0.41069(17) 0.38507(15) 0.0278(7) Uani 1 1 d . . . . .
H10 H 0.765420 0.403126 0.346436 0.033 Uiso 1 1 calc R U . . .
C11 C 0.78907(17) 0.43073(17) 0.42986(16) 0.0287(7) Uani 1 1 d . . . . .
H11 H 0.833179 0.435989 0.422045 0.034 Uiso 1 1 calc R U . . .
C12 C 0.76511(16) 0.44310(16) 0.48597(15) 0.0238(7) Uani 1 1 d . . . . .
H12 H 0.792508 0.457321 0.516669 0.029 Uiso 1 1 calc R U . . .
C13 C 0.68058(15) 0.52851(14) 0.58791(14) 0.0188(6) Uani 1 1 d . . . . .
C14 C 0.63618(16) 0.57099(15) 0.56671(15) 0.0239(7) Uani 1 1 d . . . . .
H14 H 0.601434 0.557600 0.542946 0.029 Uiso 1 1 calc R U . . .
C15 C 0.64301(18) 0.63278(16) 0.58048(17) 0.0286(7) Uani 1 1 d . . . . .
H15 H 0.612984 0.661836 0.566034 0.034 Uiso 1 1 calc R U . . .
C16 C 0.69359(18) 0.65213(16) 0.61529(18) 0.0305(8) Uani 1 1 d . . . . .
H16 H 0.697856 0.694380 0.625224 0.037 Uiso 1 1 calc R U . . .
C17 C 0.73779(18) 0.61016(17) 0.6356(2) 0.0350(9) Uani 1 1 d . . . . .
H17 H 0.772694 0.623763 0.659026 0.042 Uiso 1 1 calc R U . . .
C18 C 0.73161(17) 0.54808(16) 0.62193(17) 0.0284(7) Uani 1 1 d . . . . .
H18 H 0.762202 0.519318 0.635877 0.034 Uiso 1 1 calc R U . . .
C19 C 0.75433(16) 0.29786(14) 0.55235(14) 0.0212(6) Uani 1 1 d . . . . .
C20 C 0.81865(18) 0.31386(17) 0.54893(16) 0.0289(7) Uani 1 1 d . . . . .
H20 H 0.836917 0.340072 0.578127 0.035 Uiso 1 1 calc R U . . .
C21 C 0.85580(19) 0.2913(2) 0.50263(17) 0.0346(9) Uani 1 1 d . . . . .
H21 H 0.899415 0.302484 0.499866 0.042 Uiso 1 1 calc R U . . .
C22 C 0.82926(19) 0.25241(19) 0.46049(16) 0.0357(9) Uani 1 1 d . . . . .
H22 H 0.855011 0.236163 0.429485 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7651(2) 0.23715(18) 0.46347(16) 0.0352(9) Uani 1 1 d . . . . .
H23 H 0.746870 0.211132 0.434066 0.042 Uiso 1 1 calc R U . . .
C24 C 0.72741(18) 0.25988(16) 0.50939(15) 0.0272(7) Uani 1 1 d . . . . .
H24 H 0.683523 0.249518 0.511399 0.033 Uiso 1 1 calc R U . . .
C25 C 0.73393(16) 0.28951(14) 0.68057(14) 0.0209(6) Uani 1 1 d . . . . .
C26 C 0.69807(16) 0.24223(15) 0.70612(15) 0.0237(7) Uani 1 1 d . . . . .
H26 H 0.658668 0.230368 0.688817 0.028 Uiso 1 1 calc R U . . .
C27 C 0.72011(17) 0.21271(16) 0.75673(15) 0.0264(7) Uani 1 1 d . . . . .
H27 H 0.695810 0.180588 0.774182 0.032 Uiso 1 1 calc R U . . .
C28 C 0.77755(18) 0.23002(17) 0.78189(16) 0.0293(7) Uani 1 1 d . . . . .
H28 H 0.792736 0.209395 0.816354 0.035 Uiso 1 1 calc R U . . .
C29 C 0.81312(19) 0.27735(17) 0.75705(17) 0.0320(8) Uani 1 1 d . . . . .
H29 H 0.852209 0.289411 0.774827 0.038 Uiso 1 1 calc R U . . .
C30 C 0.79144(18) 0.30707(16) 0.70610(16) 0.0273(7) Uani 1 1 d . . . . .
H30 H 0.815820 0.339227 0.688812 0.033 Uiso 1 1 calc R U . . .
C33 C 0.55034(16) 0.35015(15) 0.81403(14) 0.0198(6) Uani 1 1 d . . . . .
C34 C 0.60923(16) 0.32066(15) 0.81598(14) 0.0220(6) Uani 1 1 d . . . . .
H34 H 0.640488 0.329179 0.786550 0.026 Uiso 1 1 calc R U . . .
C35 C 0.62203(16) 0.27885(16) 0.86100(15) 0.0243(7) Uani 1 1 d . . . . .
H35 H 0.662451 0.259358 0.862859 0.029 Uiso 1 1 calc R U . . .
C36 C 0.57623(17) 0.26543(16) 0.90317(15) 0.0253(7) Uani 1 1 d . . . . .
H36 H 0.585026 0.236373 0.933650 0.030 Uiso 1 1 calc R U . . .
C37 C 0.51757(18) 0.29426(18) 0.90107(15) 0.0295(8) Uani 1 1 d . . . . .
H37 H 0.486249 0.284910 0.930205 0.035 Uiso 1 1 calc R U . . .
C38 C 0.50416(17) 0.33667(18) 0.85679(15) 0.0270(7) Uani 1 1 d . . . . .
H38 H 0.463847 0.356426 0.855524 0.032 Uiso 1 1 calc R U . . .
C39 C 0.56180(15) 0.48015(15) 0.78102(14) 0.0205(6) Uani 1 1 d . . . . .
C40 C 0.59436(16) 0.51874(17) 0.74242(16) 0.0262(7) Uani 1 1 d . . . . .
H40 H 0.606808 0.504262 0.704266 0.031 Uiso 1 1 calc R U . . .
C41 C 0.60889(17) 0.57891(18) 0.75959(19) 0.0335(8) Uani 1 1 d . . . . .
H41 H 0.631570 0.605342 0.733440 0.040 Uiso 1 1 calc R U . . .
C42 C 0.58986(18) 0.59958(18) 0.81513(19) 0.0351(9) Uani 1 1 d . . . . .
H42 H 0.599257 0.640572 0.826779 0.042 Uiso 1 1 calc R U . . .
C43 C 0.55747(18) 0.56150(18) 0.85376(18) 0.0325(8) Uani 1 1 d . . . . .
H43 H 0.544936 0.576216 0.891812 0.039 Uiso 1 1 calc R U . . .
C44 C 0.54321(16) 0.50168(17) 0.83699(15) 0.0258(7) Uani 1 1 d . . . . .
H44 H 0.520852 0.475389 0.863513 0.031 Uiso 1 1 calc R U . . .
C45 C 0.45244(14) 0.40834(15) 0.74410(14) 0.0186(6) Uani 1 1 d . . . . .
H45A H 0.435758 0.365868 0.741323 0.022 Uiso 1 1 calc R U . . .
H45B H 0.432241 0.428197 0.778964 0.022 Uiso 1 1 calc R U . . .
C48 C 0.34667(15) 0.43896(15) 0.66637(15) 0.0214(6) Uani 1 1 d . . . . .
C49 C 0.32646(17) 0.42359(16) 0.60907(15) 0.0260(7) Uani 1 1 d . . . . .
H49 H 0.356646 0.415900 0.578474 0.031 Uiso 1 1 calc R U . . .
C50 C 0.26177(19) 0.41969(18) 0.59740(19) 0.0338(8) Uani 1 1 d . . . . .
H50 H 0.247420 0.409317 0.558581 0.041 Uiso 1 1 calc R U . . .
C51 C 0.21836(17) 0.43080(18) 0.6419(2) 0.0361(9) Uani 1 1 d . . . . .
H51 H 0.174134 0.428594 0.633349 0.043 Uiso 1 1 calc R U . . .
C52 C 0.23809(17) 0.44512(19) 0.69891(18) 0.0345(9) Uani 1 1 d . . . . .
H52 H 0.207526 0.451847 0.729390 0.041 Uiso 1 1 calc R U . . .
C53 C 0.30276(16) 0.44969(17) 0.71165(16) 0.0273(7) Uani 1 1 d . . . . .
H53 H 0.316738 0.459961 0.750614 0.033 Uiso 1 1 calc R U . . .
C54 C 0.44479(14) 0.53010(15) 0.68996(14) 0.0191(6) Uani 1 1 d . . . . .
C55 C 0.47338(16) 0.56423(16) 0.64482(15) 0.0234(7) Uani 1 1 d . . . . .
H55 H 0.485660 0.544939 0.608666 0.028 Uiso 1 1 calc R U . . .
C56 C 0.48382(17) 0.62692(16) 0.65314(16) 0.0270(7) Uani 1 1 d . . . . .
H56 H 0.503155 0.650423 0.622423 0.032 Uiso 1 1 calc R U . . .
C57 C 0.46625(18) 0.65517(17) 0.70577(17) 0.0285(8) Uani 1 1 d . . . . .
H57 H 0.473331 0.697967 0.710965 0.034 Uiso 1 1 calc R U . . .
C58 C 0.43829(17) 0.62117(16) 0.75100(15) 0.0257(7) Uani 1 1 d . . . . .
H58 H 0.427017 0.640615 0.787369 0.031 Uiso 1 1 calc R U . . .
C59 C 0.42673(15) 0.55878(16) 0.74333(15) 0.0230(7) Uani 1 1 d . . . . .
H59 H 0.406740 0.535695 0.773974 0.028 Uiso 1 1 calc R U . . .
Cl61 Cl 0.47788(5) 0.27008(4) 0.66472(4) 0.0388(2) Uani 1 1 d . . . A 1
Cl62 Cl 0.37201(4) 0.45204(4) 0.86948(3) 0.02508(17) Uani 1 1 d . . . . .
O64 O 0.5024(3) 0.3665(3) 1.0293(3) 0.0533(8) Uani 0.620(6) 1 d D . P B 1
C63 C 0.5592(5) 0.3436(6) 1.0541(6) 0.0533(8) Uani 0.620(6) 1 d D . P B 1
H63A H 0.568907 0.302690 1.037116 0.064 Uiso 0.620(6) 1 calc R U P B 1
H63B H 0.554359 0.339184 1.097704 0.064 Uiso 0.620(6) 1 calc R U P B 1
C65 C 0.5185(4) 0.4229(4) 1.0000(4) 0.0533(8) Uani 0.620(6) 1 d D . P B 1
H65A H 0.508476 0.458240 1.026156 0.064 Uiso 0.620(6) 1 calc R U P B 1
H65B H 0.493739 0.427141 0.962800 0.064 Uiso 0.620(6) 1 calc R U P B 1
C66 C 0.5905(5) 0.4217(4) 0.9859(4) 0.0533(8) Uani 0.620(6) 1 d D . P B 1
H66A H 0.599942 0.398856 0.948879 0.064 Uiso 0.620(6) 1 calc R U P B 1
H66B H 0.608797 0.463624 0.983449 0.064 Uiso 0.620(6) 1 calc R U P B 1
C67 C 0.6127(4) 0.3880(4) 1.0403(4) 0.0533(8) Uani 0.620(6) 1 d D . P B 1
H67A H 0.619647 0.416725 1.073813 0.064 Uiso 0.620(6) 1 calc R U P B 1
H67B H 0.652800 0.365593 1.032207 0.064 Uiso 0.620(6) 1 calc R U P B 1
O64A O 0.5217(5) 0.3850(5) 1.0201(4) 0.0533(8) Uani 0.380(6) 1 d D . P B 2
C63A C 0.5495(7) 0.3397(9) 1.0583(10) 0.0533(8) Uani 0.380(6) 1 d D . P B 2
H63C H 0.555937 0.300511 1.036811 0.064 Uiso 0.380(6) 1 calc R U P B 2
H63D H 0.522005 0.332130 1.093365 0.064 Uiso 0.380(6) 1 calc R U P B 2
C65A C 0.5715(6) 0.4262(7) 1.0007(6) 0.0533(8) Uani 0.380(6) 1 d D . P B 2
H65C H 0.566538 0.467056 1.019502 0.064 Uiso 0.380(6) 1 calc R U P B 2
H65D H 0.570414 0.431278 0.956911 0.064 Uiso 0.380(6) 1 calc R U P B 2
C66A C 0.6340(6) 0.3963(6) 1.0201(6) 0.0533(8) Uani 0.380(6) 1 d D . P B 2
H66C H 0.648717 0.365182 0.991026 0.064 Uiso 0.380(6) 1 calc R U P B 2
H66D H 0.667907 0.427146 1.026551 0.064 Uiso 0.380(6) 1 calc R U P B 2
C67A C 0.6130(5) 0.3675(6) 1.0771(5) 0.0533(8) Uani 0.380(6) 1 d D . P B 2
H67C H 0.607483 0.398523 1.108908 0.064 Uiso 0.380(6) 1 calc R U P B 2
H67D H 0.643208 0.335509 1.090580 0.064 Uiso 0.380(6) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
Cl60 Er1 Cl61 97.27(3) . . ?
O2 Er1 Cl60 100.44(6) . . ?
O2 Er1 O31 85.59(8) . . ?
O2 Er1 Cl61 98.84(6) . . ?
O6 Er1 Cl60 91.77(6) . . ?
O6 Er1 O2 80.49(8) . . ?
O6 Er1 O31 84.45(8) . . ?
O6 Er1 Cl61 170.89(6) . . ?
O31 Er1 Cl60 172.29(6) . . ?
O31 Er1 Cl61 86.44(6) . . ?
O47 Er1 Cl60 92.61(6) . . ?
O47 Er1 O2 160.28(8) . . ?
O47 Er1 O6 84.42(8) . . ?
O47 Er1 O31 80.35(8) . . ?
O47 Er1 Cl61 94.05(6) . . ?
O2 P3 C4 111.61(14) . . ?
O2 P3 C19 111.21(14) . . ?
O2 P3 C25 110.85(15) . . ?
C19 P3 C4 109.03(15) . . ?
C25 P3 C4 105.54(14) . . ?
C25 P3 C19 108.38(15) . . ?
O6 P5 C4 111.44(13) . . ?
O6 P5 C7 111.33(14) . . ?
O6 P5 C13 110.80(14) . . ?
C7 P5 C4 107.44(14) . . ?
C7 P5 C13 109.44(14) . . ?
C13 P5 C4 106.19(14) . . ?
O31 P32 C33 111.83(14) . . ?
O31 P32 C39 110.17(15) . . ?
O31 P32 C45 112.16(13) . . ?
C33 P32 C39 109.45(15) . . ?
C33 P32 C45 106.05(15) . . ?
C39 P32 C45 106.98(15) . . ?
O47 P46 C45 111.18(14) . . ?
O47 P46 C48 109.84(15) . . ?
O47 P46 C54 111.14(14) . . ?
C48 P46 C45 107.54(14) . . ?
C54 P46 C45 108.52(15) . . ?
C54 P46 C48 108.50(15) . . ?
P3 O2 Er1 137.38(13) . . ?
P5 O6 Er1 137.13(13) . . ?
P32 O31 Er1 132.60(13) . . ?
P46 O47 Er1 135.66(13) . . ?
P3 C4 P5 112.30(16) . . ?
P3 C4 H4A 109.1 . . ?
P3 C4 H4B 109.1 . . ?
P5 C4 H4A 109.1 . . ?
P5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C8 C7 P5 119.0(2) . . ?
C8 C7 C12 120.8(3) . . ?
C12 C7 P5 120.2(2) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C14 C13 P5 117.6(2) . . ?
C18 C13 P5 122.2(3) . . ?
C18 C13 C14 120.1(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.5(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 P3 121.4(2) . . ?
C24 C19 P3 118.3(3) . . ?
C24 C19 C20 120.2(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.7(4) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 P3 117.9(3) . . ?
C30 C25 P3 122.0(3) . . ?
C30 C25 C26 120.0(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 119.8(3) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C34 C33 P32 117.5(2) . . ?
C34 C33 C38 119.9(3) . . ?
C38 C33 P32 122.6(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.5(3) . . ?
C37 C38 H38 120.2 . . ?
C40 C39 P32 119.3(3) . . ?
C40 C39 C44 119.8(3) . . ?
C44 C39 P32 120.6(3) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.3(4) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(4) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.1 . . ?
C43 C44 C39 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
P32 C45 H45A 109.0 . . ?
P32 C45 H45B 109.0 . . ?
P46 C45 P32 113.02(16) . . ?
P46 C45 H45A 109.0 . . ?
P46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C49 C48 P46 117.4(3) . . ?
C53 C48 P46 121.6(3) . . ?
C53 C48 C49 120.8(3) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.1(3) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.0(3) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 120.5 . . ?
C52 C53 C48 119.0(3) . . ?
C52 C53 H53 120.5 . . ?
C55 C54 P46 118.6(3) . . ?
C55 C54 C59 120.1(3) . . ?
C59 C54 P46 121.2(2) . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.4(3) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.5(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(3) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(3) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 H59 120.2 . . ?
C58 C59 C54 119.5(3) . . ?
C58 C59 H59 120.2 . . ?
C63 O64 C65 106.5(8) . . ?
O64 C63 H63A 109.9 . . ?
O64 C63 H63B 109.9 . . ?
O64 C63 C67 108.9(8) . . ?
H63A C63 H63B 108.3 . . ?
C67 C63 H63A 109.9 . . ?
C67 C63 H63B 109.9 . . ?
O64 C65 H65A 110.1 . . ?
O64 C65 H65B 110.1 . . ?
O64 C65 C66 108.1(7) . . ?
H65A C65 H65B 108.4 . . ?
C66 C65 H65A 110.1 . . ?
C66 C65 H65B 110.1 . . ?
C65 C66 H66A 112.1 . . ?
C65 C66 H66B 112.1 . . ?
H66A C66 H66B 109.7 . . ?
C67 C66 C65 98.3(7) . . ?
C67 C66 H66A 112.1 . . ?
C67 C66 H66B 112.1 . . ?
C63 C67 H67A 110.9 . . ?
C63 C67 H67B 110.9 . . ?
C66 C67 C63 104.4(8) . . ?
C66 C67 H67A 110.9 . . ?
C66 C67 H67B 110.9 . . ?
H67A C67 H67B 108.9 . . ?
C63A O64A C65A 108.2(10) . . ?
O64A C63A H63C 110.9 . . ?
O64A C63A H63D 110.9 . . ?
O64A C63A C67A 104.5(10) . . ?
H63C C63A H63D 108.9 . . ?
C67A C63A H63C 110.9 . . ?
C67A C63A H63D 110.9 . . ?
O64A C65A H65C 110.6 . . ?
O64A C65A H65D 110.6 . . ?
O64A C65A C66A 105.8(10) . . ?
H65C C65A H65D 108.7 . . ?
C66A C65A H65C 110.6 . . ?
C66A C65A H65D 110.6 . . ?
C65A C66A H66C 111.8 . . ?
C65A C66A H66D 111.8 . . ?
H66C C66A H66D 109.5 . . ?
C67A C66A C65A 99.8(10) . . ?
C67A C66A H66C 111.8 . . ?
C67A C66A H66D 111.8 . . ?
C63A C67A H67C 111.6 . . ?
C63A C67A H67D 111.6 . . ?
C66A C67A C63A 100.8(11) . . ?
C66A C67A H67C 111.6 . . ?
C66A C67A H67D 111.6 . . ?
H67C C67A H67D 109.4 . . ?
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
Er1 Cl60 2.5431(8) . ?
Er1 O2 2.272(2) . ?
Er1 O6 2.254(2) . ?
Er1 O31 2.299(2) . ?
Er1 O47 2.239(2) . ?
Er1 Cl61 2.5878(9) . ?
P3 O2 1.505(2) . ?
P3 C4 1.808(3) . ?
P3 C19 1.799(3) . ?
P3 C25 1.799(3) . ?
P5 O6 1.505(2) . ?
P5 C4 1.808(3) . ?
P5 C7 1.787(3) . ?
P5 C13 1.789(3) . ?
P32 O31 1.512(2) . ?
P32 C33 1.796(3) . ?
P32 C39 1.797(3) . ?
P32 C45 1.810(3) . ?
P46 O47 1.505(2) . ?
P46 C45 1.806(3) . ?
P46 C48 1.793(3) . ?
P46 C54 1.790(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 C8 1.393(5) . ?
C7 C12 1.394(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(5) . ?
C13 C18 1.384(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(5) . ?
C19 C24 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(5) . ?
C25 C30 1.391(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(5) . ?
C30 H30 0.9500 . ?
C33 C34 1.394(5) . ?
C33 C38 1.396(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(5) . ?
C39 C44 1.397(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C48 C49 1.396(5) . ?
C48 C53 1.393(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.393(5) . ?
C54 C59 1.404(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(5) . ?
C59 H59 0.9500 . ?
O64 C63 1.406(10) . ?
O64 C65 1.433(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C67 1.514(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.545(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.499(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
O64A C63A 1.431(14) . ?
O64A C65A 1.444(16) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C67A 1.524(15) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.527(17) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C66A C67A 1.492(15) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 C19 C20 C21 177.7(3) . . . . ?
P3 C19 C24 C23 -177.3(3) . . . . ?
P3 C25 C26 C27 177.0(2) . . . . ?
P3 C25 C30 C29 -177.1(3) . . . . ?
P5 C7 C8 C9 -179.6(2) . . . . ?
P5 C7 C12 C11 179.3(3) . . . . ?
P5 C13 C14 C15 179.2(3) . . . . ?
P5 C13 C18 C17 -179.0(3) . . . . ?
P32 C33 C34 C35 178.3(3) . . . . ?
P32 C33 C38 C37 -179.0(3) . . . . ?
P32 C39 C40 C41 174.7(3) . . . . ?
P32 C39 C44 C43 -174.3(3) . . . . ?
P46 C48 C49 C50 -174.7(3) . . . . ?
P46 C48 C53 C52 174.9(3) . . . . ?
P46 C54 C55 C56 178.8(3) . . . . ?
P46 C54 C59 C58 -179.5(2) . . . . ?
O2 P3 C4 P5 -42.7(2) . . . . ?
O2 P3 C19 C20 173.0(3) . . . . ?
O2 P3 C19 C24 -8.8(3) . . . . ?
O2 P3 C25 C26 15.4(3) . . . . ?
O2 P3 C25 C30 -167.4(3) . . . . ?
O6 P5 C4 P3 55.80(19) . . . . ?
O6 P5 C7 C8 3.3(3) . . . . ?
O6 P5 C7 C12 -175.9(2) . . . . ?
O6 P5 C13 C14 -39.7(3) . . . . ?
O6 P5 C13 C18 140.3(3) . . . . ?
O31 P32 C33 C34 32.2(3) . . . . ?
O31 P32 C33 C38 -148.4(3) . . . . ?
O31 P32 C39 C40 16.0(3) . . . . ?
O31 P32 C39 C44 -169.7(2) . . . . ?
O31 P32 C45 P46 -46.4(2) . . . . ?
O47 P46 C45 P32 51.1(2) . . . . ?
O47 P46 C48 C49 -12.2(3) . . . . ?
O47 P46 C48 C53 172.4(3) . . . . ?
O47 P46 C54 C55 14.2(3) . . . . ?
O47 P46 C54 C59 -167.0(2) . . . . ?
C4 P3 O2 Er1 -10.6(2) . . . . ?
C4 P3 C19 C20 49.5(3) . . . . ?
C4 P3 C19 C24 -132.3(3) . . . . ?
C4 P3 C25 C26 136.4(3) . . . . ?
C4 P3 C25 C30 -46.4(3) . . . . ?
C4 P5 O6 Er1 -18.9(2) . . . . ?
C4 P5 C7 C8 125.5(3) . . . . ?
C4 P5 C7 C12 -53.6(3) . . . . ?
C4 P5 C13 C14 -160.9(2) . . . . ?
C4 P5 C13 C18 19.1(3) . . . . ?
C7 P5 O6 Er1 101.0(2) . . . . ?
C7 P5 C4 P3 -66.4(2) . . . . ?
C7 P5 C13 C14 83.4(3) . . . . ?
C7 P5 C13 C18 -96.6(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C7 C12 C11 0.2(5) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C12 C7 C8 C9 -0.5(5) . . . . ?
C13 P5 O6 Er1 -136.93(18) . . . . ?
C13 P5 C4 P3 176.56(16) . . . . ?
C13 P5 C7 C8 -119.6(3) . . . . ?
C13 P5 C7 C12 61.3(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C13 C18 C17 1.0(5) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C13 -0.2(6) . . . . ?
C18 C13 C14 C15 -0.8(5) . . . . ?
C19 P3 O2 Er1 -132.61(19) . . . . ?
C19 P3 C4 P5 80.54(19) . . . . ?
C19 P3 C25 C26 -107.0(3) . . . . ?
C19 P3 C25 C30 70.3(3) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C19 C24 C23 1.0(5) . . . . ?
C20 C21 C22 C23 1.7(6) . . . . ?
C21 C22 C23 C24 -1.2(6) . . . . ?
C22 C23 C24 C19 -0.1(5) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
C25 P3 O2 Er1 106.7(2) . . . . ?
C25 P3 C4 P5 -163.22(16) . . . . ?
C25 P3 C19 C20 -64.9(3) . . . . ?
C25 P3 C19 C24 113.3(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C25 C30 C29 0.1(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C28 C29 C30 C25 0.5(6) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
C33 P32 O31 Er1 109.85(19) . . . . ?
C33 P32 C39 C40 139.4(3) . . . . ?
C33 P32 C39 C44 -46.4(3) . . . . ?
C33 P32 C45 P46 -168.73(17) . . . . ?
C33 C34 C35 C36 1.3(5) . . . . ?
C34 C33 C38 C37 0.4(5) . . . . ?
C34 C35 C36 C37 -0.8(5) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C36 C37 C38 C33 0.1(6) . . . . ?
C38 C33 C34 C35 -1.1(5) . . . . ?
C39 P32 O31 Er1 -128.19(18) . . . . ?
C39 P32 C33 C34 -90.2(3) . . . . ?
C39 P32 C33 C38 89.3(3) . . . . ?
C39 P32 C45 P46 74.5(2) . . . . ?
C39 C40 C41 C42 -0.7(5) . . . . ?
C40 C39 C44 C43 -0.1(5) . . . . ?
C40 C41 C42 C43 0.7(6) . . . . ?
C41 C42 C43 C44 -0.4(6) . . . . ?
C42 C43 C44 C39 0.1(5) . . . . ?
C44 C39 C40 C41 0.4(5) . . . . ?
C45 P32 O31 Er1 -9.1(2) . . . . ?
C45 P32 C33 C34 154.8(3) . . . . ?
C45 P32 C33 C38 -25.8(3) . . . . ?
C45 P32 C39 C40 -106.2(3) . . . . ?
C45 P32 C39 C44 68.1(3) . . . . ?
C45 P46 O47 Er1 0.3(2) . . . . ?
C45 P46 C48 C49 -133.3(3) . . . . ?
C45 P46 C48 C53 51.3(3) . . . . ?
C45 P46 C54 C55 136.8(3) . . . . ?
C45 P46 C54 C59 -44.5(3) . . . . ?
C48 P46 O47 Er1 -118.6(2) . . . . ?
C48 P46 C45 P32 171.39(17) . . . . ?
C48 P46 C54 C55 -106.7(3) . . . . ?
C48 P46 C54 C59 72.1(3) . . . . ?
C48 C49 C50 C51 -0.1(5) . . . . ?
C49 C48 C53 C52 -0.3(5) . . . . ?
C49 C50 C51 C52 -0.9(6) . . . . ?
C50 C51 C52 C53 1.3(6) . . . . ?
C51 C52 C53 C48 -0.7(6) . . . . ?
C53 C48 C49 C50 0.7(5) . . . . ?
C54 P46 O47 Er1 121.3(2) . . . . ?
C54 P46 C45 P32 -71.4(2) . . . . ?
C54 P46 C48 C49 109.5(3) . . . . ?
C54 P46 C48 C53 -65.9(3) . . . . ?
C54 C55 C56 C57 0.2(5) . . . . ?
C55 C54 C59 C58 -0.8(5) . . . . ?
C55 C56 C57 C58 0.3(5) . . . . ?
C56 C57 C58 C59 -1.2(5) . . . . ?
C57 C58 C59 C54 1.4(5) . . . . ?
C59 C54 C55 C56 0.0(5) . . . . ?
O64 C63 C67 C66 -23.7(14) . . . . ?
O64 C65 C66 C67 -35.6(8) . . . . ?
C63 O64 C65 C66 22.4(11) . . . . ?
C65 O64 C63 C67 0.6(14) . . . . ?
C65 C66 C67 C63 34.0(10) . . . . ?
O64A C63A C67A C66A -39.8(19) . . . . ?
O64A C65A C66A C67A -34.8(14) . . . . ?
C63A O64A C65A C66A 10.4(19) . . . . ?
C65A O64A C63A C67A 18(2) . . . . ?
C65A C66A C67A C63A 44.2(14) . . . . ?
