#------------------------------------------------------------------------------
#$Date: 2025-04-26 03:58:21 +0300 (Sat, 26 Apr 2025) $
#$Revision: 299421 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/03/7250341.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_7250341
loop_
_publ_author_name
'Allia, Hadjer'
'Rodríguez Expósito, Ana'
'Palacios, Maria A.'
'Jiménez, Juan Ramón'
'Carneiro Neto, Albano'
'Moura Jr., Renaldo T.'
'Piccinelli, Fabio'
'Navarro, Amparo'
'Quesada-Moreno, María Mar'
'Colacio, Enrique'
_publ_section_title
;
 Different mechanisms for lanthanide(III) sensitization and
 Yb-field-induced single-molecule magnet behaviour in a series of
 pentagonal bipyramidal and octahedral lanthanide complexes with axial
 phosphine oxide ligands.
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D4CP04862H
_journal_year                    2025
_chemical_formula_moiety         'C54 H62 Cl3 Eu O3 P2, 1.35(C4 H8 O)'
_chemical_formula_sum            'C59.4 H72.8 Cl3 Eu O4.35 P2'
_chemical_formula_weight         1176.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-19 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.2160(10)
_cell_angle_beta                 101.3970(10)
_cell_angle_gamma                101.4720(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2190(5)
_cell_length_b                   15.2856(5)
_cell_length_c                   15.8953(5)
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.281
_cell_measurement_theta_min      2.462
_cell_volume                     2790.01(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            157019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_min         1.934
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.7429
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.8057.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.818
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         13941
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0446P)²+7.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11306
_reflns_number_total             13941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cp04862h2.cif
_cod_data_source_block           compound_5
_cod_original_formula_sum        'C59.40 H72.80 Cl3 Eu O4.35 P2'
_cod_database_code               7250341
_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.
;
_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 O(H,H) groups
2. Restrained distances
 C22A-C23A = C23A-C24A = C24A-C25A = C25A-C26A = C26A-C27A = C27A-C22A
 1.39 with sigma of 0.01
 C49A-C50A = C50A-C51A = C51A-C52A = C52A-C53A = C53A-C54A = C54A-C49A
 1.39 with sigma of 0.01
 C59-C60A = C60-C59A = C60A-C59A
 1.52 with sigma of 0.01
 C59-O5 = C60-O5
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.003 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.06
Uanis(C51A) = Uanis(C26)
Uanis(C24A) = Uanis(C53)
4. Others
 Fixed Sof: O3(0.65) H3C(0.65) H3D(0.65) Cl3(0.65) O3A(0.35) H3AA(0.35)
 H3AB(0.35) Cl3A(0.35) C22(0.65) C23(0.65) C24(0.65) C25(0.65) C26(0.65)
 C27(0.65) C49(0.65) C50(0.65) C51(0.65) C52(0.65) C53(0.65) C54(0.65)
 C22A(0.35) C23A(0.35) C24A(0.35) C25A(0.35) C26A(0.35) C27A(0.35) C49A(0.35)
 C50A(0.35) C51A(0.35) C52A(0.35) C53A(0.35) C54A(0.35) O5(0.35) C60(0.35)
 H60A(0.35) H60B(0.35) C59(0.35) H59A(0.35) H59B(0.35) C60A(0.35) H60C(0.35)
 H60D(0.35) C59A(0.35) H59C(0.35) H59D(0.35)
5.a Rotating group:
 O3(H3C,H3D), O3A(H3AA,H3AB)
5.b Ternary CH refined with riding coordinates:
 C14(H14), C12(H12), C16(H16), C4(H4), C8(H8), C2(H2), C39(H39), C41(H41),
 C33(H33), C43(H43), C29(H29), C31(H31)
5.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20A,H20B), C11(H11A,H11B), C15(H15A,H15B), C13(H13A,
 H13B), C19(H19A,H19B), C3(H3A,H3B), C5(H5A,H5B), C9(H9A,H9B), C1(H1A,H1B),
 C10(H10A,H10B), C7(H7A,H7B), C42(H42A,H42B), C44(H44A,H44B), C38(H38A,H38B),
 C36(H36A,H36B), C34(H34A,H34B), C30(H30A,H30B), C46(H46A,H46B), C37(H37A,H37B),
  C47(H47A,H47B), C40(H40A,H40B), C32(H32A,H32B), C28(H28A,H28B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C60(H60A,H60B),
 C59(H59A,H59B), C60A(H60C,H60D), C59A(H59C,H59D)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.46060(2) 0.57079(2) 0.71565(2) 0.02240(6) Uani 1 1 d . . . . .
P1 P 0.40100(8) 0.33054(6) 0.75969(5) 0.02380(17) Uani 1 1 d . . . . .
O1 O 0.4254(2) 0.42535(16) 0.74005(16) 0.0294(5) Uani 1 1 d . . . . .
C18 C 0.5174(3) 0.3224(2) 0.8498(2) 0.0256(7) Uani 1 1 d . . . . .
C6 C 0.2548(3) 0.3036(2) 0.7793(2) 0.0276(7) Uani 1 1 d . . . . .
C17 C 0.5142(3) 0.3823(2) 0.9371(2) 0.0282(7) Uani 1 1 d . . . . .
H17A H 0.517550 0.445853 0.929956 0.034 Uiso 1 1 calc R U . . .
H17B H 0.441522 0.359038 0.953626 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3994(3) 0.2459(2) 0.6636(2) 0.0247(6) Uani 1 1 d . . . . .
C20 C 0.5126(4) 0.2234(2) 0.8620(2) 0.0353(8) Uani 1 1 d . . . . .
H20A H 0.439526 0.198169 0.876916 0.042 Uiso 1 1 calc R U . . .
H20B H 0.515551 0.184904 0.806472 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6172(4) 0.3802(3) 1.0098(3) 0.0353(8) Uani 1 1 d . . . . .
H14 H 0.613858 0.418346 1.066121 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6100(4) 0.2822(3) 1.0211(2) 0.0356(8) Uani 1 1 d . . . . .
H11A H 0.537598 0.258482 1.037782 0.043 Uiso 1 1 calc R U . . .
H11B H 0.675045 0.280471 1.068629 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6139(4) 0.2219(3) 0.9351(3) 0.0357(8) Uani 1 1 d . . . . .
H12 H 0.609572 0.157824 0.943182 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7290(4) 0.4174(3) 0.9874(3) 0.0438(10) Uani 1 1 d . . . . .
H15A H 0.794252 0.416449 1.035104 0.053 Uiso 1 1 calc R U . . .
H15B H 0.734313 0.481284 0.980799 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7274(4) 0.2591(3) 0.9113(3) 0.0463(11) Uani 1 1 d . . . . .
H13A H 0.731120 0.221528 0.855500 0.056 Uiso 1 1 calc R U . . .
H13B H 0.793111 0.256449 0.957788 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6330(4) 0.3605(3) 0.8281(3) 0.0396(9) Uani 1 1 d . . . . .
H19A H 0.637583 0.323551 0.772324 0.048 Uiso 1 1 calc R U . . .
H19B H 0.637674 0.424040 0.820518 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7340(4) 0.3584(3) 0.9016(3) 0.0451(10) Uani 1 1 d . . . . .
H16 H 0.807814 0.383105 0.886033 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2285(5) 0.2182(3) 0.8167(4) 0.0534(13) Uani 1 1 d . . . . .
H3A H 0.280923 0.226884 0.875052 0.064 Uiso 1 1 calc R U . . .
H3B H 0.240551 0.165509 0.777524 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2405(4) 0.3852(3) 0.8456(3) 0.0425(9) Uani 1 1 d . . . . .
H5A H 0.293632 0.392384 0.903383 0.051 Uiso 1 1 calc R U . . .
H5B H 0.258821 0.442411 0.824159 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1720(4) 0.2989(4) 0.6932(3) 0.0578(14) Uani 1 1 d . . . . .
H9A H 0.179470 0.249220 0.647964 0.069 Uiso 1 1 calc R U . . .
H9B H 0.191224 0.357030 0.673421 0.069 Uiso 1 1 calc R U . . .
C4 C 0.1147(4) 0.3656(3) 0.8549(3) 0.0496(11) Uani 1 1 d . . . . .
H4 H 0.105011 0.417563 0.897421 0.060 Uiso 1 1 calc R U . . .
C1 C 0.0901(4) 0.2814(4) 0.8891(3) 0.0544(12) Uani 1 1 d . . . . .
H1A H 0.011220 0.270481 0.898485 0.065 Uiso 1 1 calc R U . . .
H1B H 0.144418 0.288880 0.946402 0.065 Uiso 1 1 calc R U . . .
C8 C 0.0469(4) 0.2811(5) 0.7039(3) 0.0642(16) Uani 1 1 d . . . . .
H8 H -0.006908 0.276066 0.646160 0.077 Uiso 1 1 calc R U . . .
C2 C 0.1014(5) 0.1991(3) 0.8251(5) 0.0639(15) Uani 1 1 d . . . . .
H2 H 0.082075 0.142151 0.847970 0.077 Uiso 1 1 calc R U . . .
C10 C 0.0212(5) 0.1898(4) 0.7349(4) 0.0680(15) Uani 1 1 d . U . . .
H10A H -0.059888 0.174201 0.738994 0.082 Uiso 1 1 calc R U . . .
H10B H 0.033438 0.140231 0.692050 0.082 Uiso 1 1 calc R U . . .
C7 C 0.0338(4) 0.3561(4) 0.7685(4) 0.0623(14) Uani 1 1 d . . . . .
H7A H -0.046255 0.343929 0.775500 0.075 Uiso 1 1 calc R U . . .
H7B H 0.049443 0.413783 0.747390 0.075 Uiso 1 1 calc R U . . .
O2 O 0.5032(2) 0.72170(15) 0.70297(15) 0.0273(5) Uani 1 1 d . . . . .
C48 C 0.5538(3) 0.8466(2) 0.60083(19) 0.0230(6) Uani 1 1 d . . . . .
C45 C 0.6579(3) 0.8825(2) 0.7921(2) 0.0279(7) Uani 1 1 d . . . . .
C35 C 0.3946(3) 0.8621(2) 0.7152(2) 0.0271(7) Uani 1 1 d . . . . .
C42 C 0.7523(3) 0.8316(3) 0.7761(3) 0.0371(9) Uani 1 1 d . . . . .
H42A H 0.726111 0.766588 0.778138 0.045 Uiso 1 1 calc R U . . .
H42B H 0.765918 0.834782 0.717198 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6401(4) 0.8753(4) 0.8838(2) 0.0418(10) Uani 1 1 d . . . . .
H44A H 0.612484 0.810357 0.885775 0.050 Uiso 1 1 calc R U . . .
H44B H 0.580869 0.907772 0.896597 0.050 Uiso 1 1 calc R U . . .
C38 C 0.8436(4) 0.8660(3) 0.9355(3) 0.0396(9) Uani 1 1 d . . . . .
H38A H 0.916125 0.892056 0.980991 0.047 Uiso 1 1 calc R U . . .
H38B H 0.817164 0.800857 0.937255 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3613(4) 0.8465(4) 0.8005(3) 0.0437(10) Uani 1 1 d . . . . .
H36A H 0.421812 0.884496 0.851302 0.052 Uiso 1 1 calc R U . . .
H36B H 0.354555 0.781716 0.804165 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8640(4) 0.8744(3) 0.8457(3) 0.0375(9) Uani 1 1 d . . . . .
H39 H 0.923582 0.840872 0.833788 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4038(5) 0.9626(3) 0.7093(4) 0.0579(15) Uani 1 1 d . . . . .
H34A H 0.424853 0.973012 0.654068 0.069 Uiso 1 1 calc R U . . .
H34B H 0.464476 1.002469 0.759036 0.069 Uiso 1 1 calc R U . . .
C30 C 0.1527(4) 0.8120(3) 0.7262(4) 0.0544(13) Uani 1 1 d . . . . .
H30A H 0.144578 0.746934 0.729448 0.065 Uiso 1 1 calc R U . . .
H30B H 0.078315 0.827588 0.728410 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7036(5) 0.9838(3) 0.7894(3) 0.0604(16) Uani 1 1 d . . . . .
H46A H 0.716972 0.988363 0.730711 0.072 Uiso 1 1 calc R U . . .
H46B H 0.645775 1.018636 0.800329 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2576(4) 0.9720(4) 0.7987(4) 0.0624(16) Uani 1 1 d . . . . .
H37A H 0.318761 1.011002 0.848623 0.075 Uiso 1 1 calc R U . . .
H37B H 0.184338 0.989079 0.802217 0.075 Uiso 1 1 calc R U . . .
C41 C 0.7531(4) 0.9169(4) 0.9537(2) 0.0504(12) Uani 1 1 d . . . . .
H41 H 0.739863 0.912252 1.013056 0.061 Uiso 1 1 calc R U . . .
C47 C 0.7960(5) 1.0178(4) 0.9508(3) 0.0641(17) Uani 1 1 d . . . . .
H47A H 0.737926 1.051819 0.963003 0.077 Uiso 1 1 calc R U . . .
H47B H 0.868183 1.045048 0.996276 0.077 Uiso 1 1 calc R U . . .
C40 C 0.9059(5) 0.9736(3) 0.8420(3) 0.0512(12) Uani 1 1 d . . . . .
H40A H 0.979272 1.000863 0.886275 0.061 Uiso 1 1 calc R U . . .
H40B H 0.919697 0.978023 0.783338 0.061 Uiso 1 1 calc R U . . .
C32 C 0.2980(4) 0.8021(3) 0.6379(3) 0.0480(12) Uani 1 1 d . . . . .
H32A H 0.316916 0.811252 0.581753 0.058 Uiso 1 1 calc R U . . .
H32B H 0.291189 0.736948 0.640411 0.058 Uiso 1 1 calc R U . . .
C33 C 0.2464(4) 0.8715(4) 0.8033(3) 0.0533(12) Uani 1 1 d . . . . .
H33 H 0.225806 0.861323 0.859388 0.064 Uiso 1 1 calc R U . . .
C43 C 0.8169(5) 1.0246(3) 0.8599(3) 0.0622(17) Uani 1 1 d . . . . .
H43 H 0.845167 1.090253 0.858313 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1833(4) 0.8271(3) 0.6425(3) 0.0542(13) Uani 1 1 d . . . . .
H29 H 0.121660 0.787652 0.592057 0.065 Uiso 1 1 calc R U . . .
P2 P 0.52661(8) 0.82312(5) 0.70525(5) 0.02375(17) Uani 1 1 d . . . . .
C31 C 0.2873(5) 0.9861(3) 0.7119(5) 0.0634(17) Uani 1 1 d . . . . .
H31 H 0.293496 1.051431 0.707933 0.076 Uiso 1 1 calc R U . . .
C28 C 0.1932(6) 0.9264(4) 0.6365(4) 0.0676(17) Uani 1 1 d . . . . .
H28A H 0.211205 0.935981 0.580097 0.081 Uiso 1 1 calc R U . . .
H28B H 0.119299 0.942763 0.638872 0.081 Uiso 1 1 calc R U . . .
Cl1 Cl 0.61501(8) 0.61998(6) 0.86831(5) 0.03076(18) Uani 1 1 d . . . . .
Cl2 Cl 0.26030(8) 0.58860(6) 0.74685(6) 0.03275(18) Uani 1 1 d . . . . .
O4 O 0.8479(5) 0.5682(5) 0.7278(7) 0.149(3) Uani 1 1 d . . . . .
C55 C 0.8711(8) 0.5346(8) 0.8003(11) 0.166(7) Uani 1 1 d . . . . .
H55A H 0.897587 0.478558 0.783424 0.199 Uiso 1 1 calc R U . . .
H55B H 0.797021 0.514842 0.816170 0.199 Uiso 1 1 calc R U . . .
C56 C 0.9536(12) 0.5880(15) 0.8814(11) 0.232(11) Uani 1 1 d . . . . .
H56A H 1.012791 0.555820 0.902955 0.279 Uiso 1 1 calc R U . . .
H56B H 0.915316 0.606067 0.928482 0.279 Uiso 1 1 calc R U . . .
C57 C 1.0009(10) 0.6666(7) 0.8441(7) 0.123(4) Uani 1 1 d . . . . .
H57A H 1.083765 0.672306 0.846943 0.147 Uiso 1 1 calc R U . . .
H57B H 0.990721 0.724301 0.876409 0.147 Uiso 1 1 calc R U . . .
C58 C 0.9305(7) 0.6443(5) 0.7473(6) 0.092(2) Uani 1 1 d . . . . .
H58A H 0.895653 0.695782 0.736161 0.110 Uiso 1 1 calc R U . . .
H58B H 0.983294 0.638301 0.707932 0.110 Uiso 1 1 calc R U . . .
O3 O 0.6248(5) 0.5535(3) 0.6545(4) 0.0324(11) Uani 0.65 1 d . . P A 1
H3C H 0.687051 0.570123 0.696590 0.049 Uiso 0.65 1 d R U P A 1
H3D H 0.635112 0.592055 0.620321 0.049 Uiso 0.65 1 d R U P A 1
Cl3 Cl 0.36765(16) 0.50639(13) 0.54590(10) 0.0342(3) Uani 0.65 1 d . . P A 1
O3A O 0.3325(8) 0.5269(6) 0.5651(5) 0.0273(18) Uani 0.35 1 d . . P A 2
H3AA H 0.268223 0.544869 0.565476 0.041 Uiso 0.35 1 d R U P A 2
H3AB H 0.309546 0.466981 0.549012 0.041 Uiso 0.35 1 d R U P A 2
Cl3A Cl 0.6007(3) 0.5277(3) 0.6192(2) 0.0343(7) Uani 0.35 1 d . . P A 2
C22 C 0.5132(4) 0.2474(3) 0.6382(3) 0.0196(9) Uani 0.65 1 d . . P B 1
C23 C 0.5660(5) 0.1747(4) 0.6438(3) 0.0298(11) Uani 0.65 1 d . . P B 1
C24 C 0.6725(10) 0.1780(8) 0.6223(6) 0.030(2) Uani 0.65 1 d . . P B 1
C25 C 0.7255(6) 0.2532(5) 0.5942(5) 0.0354(16) Uani 0.65 1 d . . P B 1
C26 C 0.6707(15) 0.3245(7) 0.5862(11) 0.028(2) Uani 0.65 1 d . . P B 1
C27 C 0.5659(4) 0.3208(3) 0.6054(3) 0.0234(10) Uani 0.65 1 d . . P B 1
C49 C 0.6633(5) 0.8318(4) 0.5744(3) 0.0236(10) Uani 0.65 1 d . . P C 1
C50 C 0.6850(5) 0.7443(4) 0.5612(3) 0.0256(10) Uani 0.65 1 d . . P C 1
C51 C 0.7862(11) 0.7311(10) 0.5412(8) 0.032(2) Uani 0.65 1 d . . P C 1
C52 C 0.8667(5) 0.8056(6) 0.5301(4) 0.0408(15) Uani 0.65 1 d . . P C 1
C53 C 0.8445(18) 0.8924(8) 0.5397(11) 0.043(3) Uani 0.65 1 d . . P C 1
C54 C 0.7427(5) 0.9049(4) 0.5607(3) 0.0320(12) Uani 0.65 1 d . . P C 1
C22A C 0.3082(8) 0.2285(5) 0.5752(6) 0.0261(19) Uani 0.35 1 d D . P B 2
C23A C 0.2304(9) 0.1450(7) 0.5394(7) 0.036(2) Uani 0.35 1 d D . P B 2
C24A C 0.148(4) 0.1297(18) 0.461(2) 0.043(3) Uani 0.35 1 d D . P B 2
C25A C 0.1432(11) 0.2019(11) 0.4187(9) 0.054(4) Uani 0.35 1 d D . P B 2
C26A C 0.222(2) 0.2859(15) 0.4515(17) 0.056(11) Uani 0.35 1 d D . P B 2
C27A C 0.3066(9) 0.2971(6) 0.5272(6) 0.029(2) Uani 0.35 1 d D . P B 2
C49A C 0.4600(8) 0.8149(5) 0.5191(5) 0.0232(18) Uani 0.35 1 d D . P C 2
C50A C 0.4123(8) 0.7219(5) 0.4844(6) 0.0226(18) Uani 0.35 1 d D . P C 2
C51A C 0.320(3) 0.6939(14) 0.411(2) 0.028(2) Uani 0.35 1 d D . P C 2
C52A C 0.2829(12) 0.7577(11) 0.3660(9) 0.032(3) Uani 0.35 1 d D . P C 2
C53A C 0.332(2) 0.8509(12) 0.3959(12) 0.040(5) Uani 0.35 1 d D . P C 2
C54A C 0.4193(10) 0.8769(7) 0.4725(6) 0.035(2) Uani 0.35 1 d D . P C 2
O5 O 0.1151(8) 0.4883(7) 0.4862(6) 0.049(2) Uani 0.35 1 d D . P D -1
C60 C 0.0297(18) 0.4261(12) 0.511(2) 0.073(8) Uani 0.35 1 d D . P D -1
H60A H 0.063534 0.410820 0.567004 0.088 Uiso 0.35 1 calc R U P D -1
H60B H 0.002363 0.369011 0.465599 0.088 Uiso 0.35 1 calc R U P D -1
C59 C 0.0735(14) 0.5664(10) 0.512(2) 0.105(12) Uani 0.35 1 d D . P D -1
H59A H 0.114315 0.619888 0.493338 0.126 Uiso 0.35 1 calc R U P D -1
H59B H 0.084443 0.581193 0.576603 0.126 Uiso 0.35 1 calc R U P D -1
C60A C -0.0502(15) 0.5418(12) 0.4680(13) 0.045(5) Uani 0.35 1 d D . P D -1
H60C H -0.066351 0.518134 0.403964 0.054 Uiso 0.35 1 calc R U P D -1
H60D H -0.090280 0.590766 0.481287 0.054 Uiso 0.35 1 calc R U P D -1
C59A C -0.069(2) 0.4670(14) 0.521(2) 0.111(12) Uani 0.35 1 d D . P D -1
H59C H -0.064453 0.492798 0.583285 0.133 Uiso 0.35 1 calc R U P D -1
H59D H -0.143828 0.422236 0.495569 0.133 Uiso 0.35 1 calc R U P D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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 Eu1 O2 175.36(8) . . ?
O1 Eu1 Cl1 87.78(7) . . ?
O1 Eu1 Cl2 90.28(7) . . ?
O1 Eu1 O3 93.65(13) . . ?
O1 Eu1 Cl3 89.98(7) . . ?
O1 Eu1 O3A 94.1(2) . . ?
O1 Eu1 Cl3A 89.35(11) . . ?
O2 Eu1 Cl1 87.79(6) . . ?
O2 Eu1 Cl2 89.75(7) . . ?
O2 Eu1 O3 87.27(13) . . ?
O2 Eu1 Cl3 94.66(7) . . ?
O2 Eu1 O3A 90.4(2) . . ?
O2 Eu1 Cl3A 92.53(11) . . ?
Cl2 Eu1 Cl1 107.56(3) . . ?
Cl2 Eu1 Cl3 91.97(5) . . ?
O3 Eu1 Cl1 84.26(15) . . ?
O3 Eu1 Cl2 167.69(16) . . ?
O3 Eu1 Cl3 76.39(16) . . ?
Cl3 Eu1 Cl1 160.34(5) . . ?
O3A Eu1 Cl1 174.2(2) . . ?
O3A Eu1 Cl2 78.0(2) . . ?
O3A Eu1 Cl3A 77.9(2) . . ?
Cl3A Eu1 Cl1 96.61(8) . . ?
Cl3A Eu1 Cl2 155.79(8) . . ?
O1 P1 C18 109.66(16) . . ?
O1 P1 C6 108.89(16) . . ?
O1 P1 C21 109.87(15) . . ?
C18 P1 C6 115.12(16) . . ?
C21 P1 C18 106.96(15) . . ?
C21 P1 C6 106.20(16) . . ?
P1 O1 Eu1 177.68(15) . . ?
C17 C18 P1 110.4(2) . . ?
C20 C18 P1 113.2(3) . . ?
C20 C18 C17 109.3(3) . . ?
C19 C18 P1 107.8(2) . . ?
C19 C18 C17 107.6(3) . . ?
C19 C18 C20 108.5(3) . . ?
C3 C6 P1 113.8(3) . . ?
C3 C6 C5 107.7(3) . . ?
C5 C6 P1 109.2(3) . . ?
C9 C6 P1 106.4(3) . . ?
C9 C6 C3 113.2(4) . . ?
C9 C6 C5 106.2(4) . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C14 C17 C18 109.5(3) . . ?
C14 C17 H17A 109.8 . . ?
C14 C17 H17B 109.8 . . ?
C22 C21 P1 116.9(3) . . ?
C22A C21 P1 122.3(4) . . ?
C18 C20 H20A 109.7 . . ?
C18 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C12 C20 C18 110.0(3) . . ?
C12 C20 H20A 109.7 . . ?
C12 C20 H20B 109.7 . . ?
C17 C14 H14 109.0 . . ?
C11 C14 C17 109.2(3) . . ?
C11 C14 H14 109.0 . . ?
C15 C14 C17 110.9(3) . . ?
C15 C14 H14 109.0 . . ?
C15 C14 C11 109.7(3) . . ?
C14 C11 H11A 109.7 . . ?
C14 C11 H11B 109.7 . . ?
C14 C11 C12 110.0(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C20 C12 C11 109.7(3) . . ?
C20 C12 H12 109.5 . . ?
C20 C12 C13 109.8(3) . . ?
C11 C12 H12 109.5 . . ?
C13 C12 C11 108.7(4) . . ?
C13 C12 H12 109.5 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C14 C15 C16 108.8(4) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C12 C13 C16 108.8(3) . . ?
H13A C13 H13B 108.3 . . ?
C16 C13 H13A 109.9 . . ?
C16 C13 H13B 109.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C16 C19 C18 110.7(3) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C15 C16 C13 110.6(4) . . ?
C15 C16 C19 109.6(3) . . ?
C15 C16 H16 109.2 . . ?
C13 C16 H16 109.2 . . ?
C19 C16 C13 109.0(4) . . ?
C19 C16 H16 109.2 . . ?
C6 C3 H3A 109.8 . . ?
C6 C3 H3B 109.8 . . ?
C6 C3 C2 109.2(4) . . ?
H3A C3 H3B 108.3 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C4 C5 C6 108.5(4) . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
C6 C9 H9A 109.6 . . ?
C6 C9 H9B 109.6 . . ?
C6 C9 C8 110.5(4) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C5 C4 H4 108.9 . . ?
C1 C4 C5 109.1(4) . . ?
C1 C4 H4 108.9 . . ?
C1 C4 C7 110.5(5) . . ?
C7 C4 C5 110.5(4) . . ?
C7 C4 H4 108.9 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 C2 110.9(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C9 C8 H8 109.6 . . ?
C9 C8 C10 107.5(5) . . ?
C10 C8 H8 109.6 . . ?
C7 C8 C9 110.0(5) . . ?
C7 C8 H8 109.6 . . ?
C7 C8 C10 110.6(5) . . ?
C3 C2 H2 110.2 . . ?
C1 C2 C3 107.0(5) . . ?
C1 C2 H2 110.2 . . ?
C1 C2 C10 109.7(4) . . ?
C10 C2 C3 109.4(5) . . ?
C10 C2 H2 110.2 . . ?
C8 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
C2 C10 C8 109.3(4) . . ?
C2 C10 H10A 109.8 . . ?
C2 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C4 C7 H7A 109.6 . . ?
C4 C7 H7B 109.6 . . ?
C8 C7 C4 110.4(4) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
P2 O2 Eu1 172.90(15) . . ?
C49 C48 P2 120.3(3) . . ?
C49A C48 P2 120.1(4) . . ?
C42 C45 P2 106.3(2) . . ?
C44 C45 C42 107.3(3) . . ?
C44 C45 C46 109.7(4) . . ?
C44 C45 P2 111.6(3) . . ?
C46 C45 C42 107.5(4) . . ?
C46 C45 P2 114.1(2) . . ?
C36 C35 C34 109.5(4) . . ?
C36 C35 C32 107.9(3) . . ?
C36 C35 P2 111.1(3) . . ?
C34 C35 C32 108.5(4) . . ?
C34 C35 P2 113.5(3) . . ?
C32 C35 P2 106.1(3) . . ?
C45 C42 H42A 109.6 . . ?
C45 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C39 C42 C45 110.4(3) . . ?
C39 C42 H42A 109.6 . . ?
C39 C42 H42B 109.6 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 C41 110.5(4) . . ?
H44A C44 H44B 108.1 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C39 C38 C41 109.0(3) . . ?
C41 C38 H38A 109.9 . . ?
C41 C38 H38B 109.9 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C35 C36 C33 110.1(4) . . ?
H36A C36 H36B 108.2 . . ?
C33 C36 H36A 109.6 . . ?
C33 C36 H36B 109.6 . . ?
C42 C39 H39 109.0 . . ?
C38 C39 C42 109.3(3) . . ?
C38 C39 H39 109.0 . . ?
C40 C39 C42 109.9(4) . . ?
C40 C39 C38 110.7(3) . . ?
C40 C39 H39 109.0 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C35 C34 C31 109.3(4) . . ?
H34A C34 H34B 108.3 . . ?
C31 C34 H34A 109.8 . . ?
C31 C34 H34B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C33 C30 H30A 109.8 . . ?
C33 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C29 C30 C33 109.4(4) . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C43 C46 C45 109.8(3) . . ?
C43 C46 H46A 109.7 . . ?
C43 C46 H46B 109.7 . . ?
H37A C37 H37B 108.3 . . ?
C33 C37 H37A 110.0 . . ?
C33 C37 H37B 110.0 . . ?
C33 C37 C31 108.6(4) . . ?
C31 C37 H37A 110.0 . . ?
C31 C37 H37B 110.0 . . ?
C44 C41 H41 109.5 . . ?
C44 C41 C47 109.6(4) . . ?
C38 C41 C44 109.8(4) . . ?
C38 C41 H41 109.5 . . ?
C38 C41 C47 109.0(4) . . ?
C47 C41 H41 109.5 . . ?
C41 C47 H47A 109.8 . . ?
C41 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
C43 C47 C41 109.4(3) . . ?
C43 C47 H47A 109.8 . . ?
C43 C47 H47B 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C43 C40 C39 109.3(4) . . ?
C43 C40 H40A 109.8 . . ?
C43 C40 H40B 109.8 . . ?
C35 C32 H32A 109.7 . . ?
C35 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C29 C32 C35 110.0(3) . . ?
C29 C32 H32A 109.7 . . ?
C29 C32 H32B 109.7 . . ?
C36 C33 H33 109.3 . . ?
C30 C33 C36 109.8(4) . . ?
C30 C33 C37 109.6(4) . . ?
C30 C33 H33 109.3 . . ?
C37 C33 C36 109.5(4) . . ?
C37 C33 H33 109.3 . . ?
C46 C43 H43 109.2 . . ?
C47 C43 C46 109.6(5) . . ?
C47 C43 H43 109.2 . . ?
C40 C43 C46 109.8(4) . . ?
C40 C43 C47 109.7(4) . . ?
C40 C43 H43 109.2 . . ?
C30 C29 C32 110.2(4) . . ?
C30 C29 H29 109.1 . . ?
C30 C29 C28 109.9(4) . . ?
C32 C29 H29 109.1 . . ?
C28 C29 C32 109.5(5) . . ?
C28 C29 H29 109.1 . . ?
O2 P2 C48 110.48(14) . . ?
O2 P2 C45 109.40(15) . . ?
O2 P2 C35 108.53(16) . . ?
C48 P2 C45 107.29(16) . . ?
C48 P2 C35 105.36(16) . . ?
C35 P2 C45 115.68(16) . . ?
C34 C31 H31 109.1 . . ?
C37 C31 C34 109.2(5) . . ?
C37 C31 H31 109.1 . . ?
C28 C31 C34 110.9(4) . . ?
C28 C31 C37 109.4(4) . . ?
C28 C31 H31 109.1 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C31 C28 C29 109.2(4) . . ?
C31 C28 H28A 109.8 . . ?
C31 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C58 O4 C55 101.5(9) . . ?
O4 C55 H55A 106.7 . . ?
O4 C55 H55B 106.7 . . ?
O4 C55 C56 122.6(11) . . ?
H55A C55 H55B 106.6 . . ?
C56 C55 H55A 106.7 . . ?
C56 C55 H55B 106.7 . . ?
C55 C56 H56A 112.4 . . ?
C55 C56 H56B 112.4 . . ?
C55 C56 C57 97.0(10) . . ?
H56A C56 H56B 109.9 . . ?
C57 C56 H56A 112.4 . . ?
C57 C56 H56B 112.4 . . ?
C56 C57 H57A 110.8 . . ?
C56 C57 H57B 110.8 . . ?
C56 C57 C58 104.7(10) . . ?
H57A C57 H57B 108.9 . . ?
C58 C57 H57A 110.8 . . ?
C58 C57 H57B 110.8 . . ?
O4 C58 C57 113.2(8) . . ?
O4 C58 H58A 108.9 . . ?
O4 C58 H58B 108.9 . . ?
C57 C58 H58A 108.9 . . ?
C57 C58 H58B 108.9 . . ?
H58A C58 H58B 107.8 . . ?
Eu1 O3 H3C 109.2 . . ?
Eu1 O3 H3D 109.5 . . ?
H3C O3 H3D 104.5 . . ?
Eu1 O3A H3AA 109.9 . . ?
Eu1 O3A H3AB 110.0 . . ?
H3AA O3A H3AB 104.0 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 C27 118.3(5) . . ?
C27 C22 C21 120.6(4) . . ?
C22 C23 C24 120.4(6) . . ?
C25 C24 C23 120.1(7) . . ?
C24 C25 C26 119.3(12) . . ?
C27 C26 C25 120.9(13) . . ?
C26 C27 C22 120.8(6) . . ?
C50 C49 C48 120.5(4) . . ?
C54 C49 C48 120.7(5) . . ?
C54 C49 C50 118.8(5) . . ?
C51 C50 C49 120.9(8) . . ?
C50 C51 C52 119.6(10) . . ?
C53 C52 C51 120.3(13) . . ?
C54 C53 C52 119.6(14) . . ?
C53 C54 C49 120.8(7) . . ?
C23A C22A C21 122.6(7) . . ?
C23A C22A C27A 117.7(9) . . ?
C27A C22A C21 119.7(7) . . ?
C22A C23A C24A 122.6(14) . . ?
C25A C24A C23A 117.9(17) . . ?
C24A C25A C26A 121.0(15) . . ?
C27A C26A C25A 119.4(16) . . ?
C26A C27A C22A 121.0(13) . . ?
C50A C49A C48 121.1(7) . . ?
C50A C49A C54A 117.5(8) . . ?
C54A C49A C48 121.3(7) . . ?
C51A C50A C49A 120.1(12) . . ?
C52A C51A C50A 120.3(15) . . ?
C51A C52A C53A 121.1(14) . . ?
C54A C53A C52A 117.0(15) . . ?
C53A C54A C49A 123.6(12) . . ?
C59 O5 C60 95.0(14) . . ?
O5 C60 H60A 109.5 . . ?
O5 C60 H60B 109.5 . . ?
O5 C60 C59A 110.5(13) . . ?
H60A C60 H60B 108.1 . . ?
C59A C60 H60A 109.5 . . ?
C59A C60 H60B 109.5 . . ?
O5 C59 H59A 110.6 . . ?
O5 C59 H59B 110.6 . . ?
O5 C59 C60A 105.5(15) . . ?
H59A C59 H59B 108.8 . . ?
C60A C59 H59A 110.6 . . ?
C60A C59 H59B 110.6 . . ?
C59 C60A H60C 113.8 . . ?
C59 C60A H60D 113.8 . . ?
C59 C60A C59A 89.3(13) . . ?
H60C C60A H60D 111.0 . . ?
C59A C60A H60C 113.8 . . ?
C59A C60A H60D 113.8 . . ?
C60 C59A C60A 99.8(11) . . ?
C60 C59A H59C 111.8 . . ?
C60 C59A H59D 111.8 . . ?
C60A C59A H59C 111.8 . . ?
C60A C59A H59D 111.8 . . ?
H59C C59A H59D 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.289(2) . ?
Eu1 O2 2.312(2) . ?
Eu1 Cl1 2.6562(9) . ?
Eu1 Cl2 2.6480(10) . ?
Eu1 O3 2.436(5) . ?
Eu1 Cl3 2.6520(15) . ?
Eu1 O3A 2.493(8) . ?
Eu1 Cl3A 2.622(3) . ?
P1 O1 1.515(2) . ?
P1 C18 1.847(4) . ?
P1 C6 1.851(4) . ?
P1 C21 1.830(3) . ?
C18 C17 1.548(4) . ?
C18 C20 1.547(5) . ?
C18 C19 1.544(5) . ?
C6 C3 1.523(5) . ?
C6 C5 1.560(5) . ?
C6 C9 1.515(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C14 1.540(5) . ?
C21 C22 1.520(6) . ?
C21 C22A 1.559(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C12 1.529(6) . ?
C14 H14 1.0000 . ?
C14 C11 1.525(6) . ?
C14 C15 1.504(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.536(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.534(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C16 1.538(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C16 1.532(7) . ?
C16 H16 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.559(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.547(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.546(7) . ?
C4 H4 1.0000 . ?
C4 C1 1.476(8) . ?
C4 C7 1.492(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.534(8) . ?
C8 H8 1.0000 . ?
C8 C10 1.548(9) . ?
C8 C7 1.468(9) . ?
C2 H2 1.0000 . ?
C2 C10 1.535(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O2 P2 1.513(2) . ?
C48 P2 1.832(3) . ?
C48 C49 1.526(6) . ?
C48 C49A 1.492(9) . ?
C45 C42 1.552(6) . ?
C45 C44 1.534(5) . ?
C45 C46 1.549(5) . ?
C45 P2 1.856(4) . ?
C35 C36 1.531(5) . ?
C35 C34 1.537(5) . ?
C35 C32 1.543(5) . ?
C35 P2 1.853(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C39 1.527(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C41 1.537(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.518(6) . ?
C38 C41 1.519(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C33 1.533(7) . ?
C39 H39 1.0000 . ?
C39 C40 1.515(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C31 1.542(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C33 1.522(7) . ?
C30 C29 1.491(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C43 1.544(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C33 1.529(8) . ?
C37 C31 1.532(8) . ?
C41 H41 1.0000 . ?
C41 C47 1.537(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C43 1.532(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C43 1.503(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C29 1.535(7) . ?
C33 H33 1.0000 . ?
C43 H43 1.0000 . ?
C29 H29 1.0000 . ?
C29 C28 1.519(7) . ?
C31 H31 1.0000 . ?
C31 C28 1.509(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O4 C55 1.339(13) . ?
O4 C58 1.328(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.47(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.488(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.555(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O3 H3C 0.8710 . ?
O3 H3D 0.8705 . ?
O3A H3AA 0.8822 . ?
O3A H3AB 0.8822 . ?
C22 C23 1.397(7) . ?
C22 C27 1.405(7) . ?
C23 C24 1.403(13) . ?
C24 C25 1.386(14) . ?
C25 C26 1.397(13) . ?
C26 C27 1.37(2) . ?
C49 C50 1.406(7) . ?
C49 C54 1.402(8) . ?
C50 C51 1.381(15) . ?
C51 C52 1.408(19) . ?
C52 C53 1.397(18) . ?
C53 C54 1.39(3) . ?
C22A C23A 1.389(8) . ?
C22A C27A 1.393(8) . ?
C23A C24A 1.392(10) . ?
C24A C25A 1.387(10) . ?
C25A C26A 1.391(10) . ?
C26A C27A 1.387(10) . ?
C49A C50A 1.399(8) . ?
C49A C54A 1.400(8) . ?
C50A C51A 1.393(10) . ?
C51A C52A 1.393(10) . ?
C52A C53A 1.395(9) . ?
C53A C54A 1.392(10) . ?
O5 C60 1.427(10) . ?
O5 C59 1.422(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59A 1.490(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60A 1.479(10) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C59A 1.534(10) . ?
C59A H59C 0.9900 . ?
C59A H59D 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
P1 C18 C17 C14 -175.8(3) . . . . ?
P1 C18 C20 C12 177.9(3) . . . . ?
P1 C18 C19 C16 178.4(3) . . . . ?
P1 C6 C3 C2 -176.6(4) . . . . ?
P1 C6 C5 C4 174.9(3) . . . . ?
P1 C6 C9 C8 -177.3(4) . . . . ?
P1 C21 C22 C23 114.0(4) . . . . ?
P1 C21 C22 C27 -68.2(5) . . . . ?
P1 C21 C22A C23A -117.6(9) . . . . ?
P1 C21 C22A C27A 65.4(9) . . . . ?
O1 P1 C18 C17 68.7(3) . . . . ?
O1 P1 C18 C20 -168.5(2) . . . . ?
O1 P1 C18 C19 -48.6(3) . . . . ?
O1 P1 C6 C3 -169.0(3) . . . . ?
O1 P1 C6 C5 -48.6(3) . . . . ?
O1 P1 C6 C9 65.7(3) . . . . ?
O1 P1 C21 C22 67.8(3) . . . . ?
O1 P1 C21 C22A -64.3(4) . . . . ?
C18 P1 C6 C3 -45.4(4) . . . . ?
C18 P1 C6 C5 75.0(3) . . . . ?
C18 P1 C6 C9 -170.8(3) . . . . ?
C18 P1 C21 C22 -51.2(3) . . . . ?
C18 P1 C21 C22A 176.7(4) . . . . ?
C18 C17 C14 C11 -60.3(4) . . . . ?
C18 C17 C14 C15 60.8(4) . . . . ?
C18 C20 C12 C11 58.9(4) . . . . ?
C18 C20 C12 C13 -60.5(4) . . . . ?
C18 C19 C16 C15 -60.6(5) . . . . ?
C18 C19 C16 C13 60.5(4) . . . . ?
C6 P1 C18 C17 -54.5(3) . . . . ?
C6 P1 C18 C20 68.3(3) . . . . ?
C6 P1 C18 C19 -171.8(2) . . . . ?
C6 P1 C21 C22 -174.6(3) . . . . ?
C6 P1 C21 C22A 53.3(4) . . . . ?
C6 C3 C2 C1 -61.6(6) . . . . ?
C6 C3 C2 C10 57.1(6) . . . . ?
C6 C5 C4 C1 61.1(5) . . . . ?
C6 C5 C4 C7 -60.6(5) . . . . ?
C6 C9 C8 C10 -59.2(6) . . . . ?
C6 C9 C8 C7 61.3(7) . . . . ?
C17 C18 C20 C12 -58.7(4) . . . . ?
C17 C18 C19 C16 59.3(4) . . . . ?
C17 C14 C11 C12 60.5(4) . . . . ?
C17 C14 C15 C16 -60.4(4) . . . . ?
C21 P1 C18 C17 -172.2(2) . . . . ?
C21 P1 C18 C20 -49.4(3) . . . . ?
C21 P1 C18 C19 70.5(3) . . . . ?
C21 P1 C6 C3 72.8(4) . . . . ?
C21 P1 C6 C5 -166.8(3) . . . . ?
C21 P1 C6 C9 -52.6(3) . . . . ?
C21 C22 C23 C24 -178.3(6) . . . . ?
C21 C22 C27 C26 177.0(7) . . . . ?
C21 C22A C23A C24A 179(3) . . . . ?
C21 C22A C27A C26A -176(2) . . . . ?
C20 C18 C17 C14 59.2(4) . . . . ?
C20 C18 C19 C16 -58.8(4) . . . . ?
C20 C12 C13 C16 61.2(5) . . . . ?
C14 C11 C12 C20 -60.0(4) . . . . ?
C14 C11 C12 C13 60.1(4) . . . . ?
C14 C15 C16 C13 -60.3(5) . . . . ?
C14 C15 C16 C19 59.8(4) . . . . ?
C11 C14 C15 C16 60.3(4) . . . . ?
C11 C12 C13 C16 -58.8(5) . . . . ?
C12 C13 C16 C15 59.8(5) . . . . ?
C12 C13 C16 C19 -60.7(5) . . . . ?
C15 C14 C11 C12 -61.2(4) . . . . ?
C19 C18 C17 C14 -58.4(4) . . . . ?
C19 C18 C20 C12 58.3(4) . . . . ?
C3 C6 C5 C4 -61.0(5) . . . . ?
C3 C6 C9 C8 56.9(6) . . . . ?
C3 C2 C10 C8 -62.7(6) . . . . ?
C5 C6 C3 C2 62.2(5) . . . . ?
C5 C6 C9 C8 -61.1(6) . . . . ?
C5 C4 C1 C2 -62.4(5) . . . . ?
C5 C4 C7 C8 59.6(6) . . . . ?
C9 C6 C3 C2 -54.8(6) . . . . ?
C9 C6 C5 C4 60.5(5) . . . . ?
C9 C8 C10 C2 62.9(5) . . . . ?
C9 C8 C7 C4 -58.6(6) . . . . ?
C4 C1 C2 C3 61.9(6) . . . . ?
C4 C1 C2 C10 -56.6(6) . . . . ?
C1 C4 C7 C8 -61.3(6) . . . . ?
C1 C2 C10 C8 54.4(6) . . . . ?
C10 C8 C7 C4 60.0(6) . . . . ?
C7 C4 C1 C2 59.2(6) . . . . ?
C7 C8 C10 C2 -57.2(6) . . . . ?
C48 C49 C50 C51 -177.0(6) . . . . ?
C48 C49 C54 C53 177.7(7) . . . . ?
C48 C49A C50A C51A 176(3) . . . . ?
C48 C49A C54A C53A 179.9(16) . . . . ?
C45 C42 C39 C38 61.5(4) . . . . ?
C45 C42 C39 C40 -60.2(4) . . . . ?
C45 C44 C41 C38 -60.4(5) . . . . ?
C45 C44 C41 C47 59.3(5) . . . . ?
C45 C46 C43 C47 -59.5(6) . . . . ?
C45 C46 C43 C40 61.0(6) . . . . ?
C35 C36 C33 C30 60.4(5) . . . . ?
C35 C36 C33 C37 -60.0(5) . . . . ?
C35 C34 C31 C37 60.9(6) . . . . ?
C35 C34 C31 C28 -59.7(6) . . . . ?
C35 C32 C29 C30 -60.3(5) . . . . ?
C35 C32 C29 C28 60.7(5) . . . . ?
C42 C45 C44 C41 58.5(5) . . . . ?
C42 C45 C46 C43 -58.5(5) . . . . ?
C42 C45 P2 O2 50.9(3) . . . . ?
C42 C45 P2 C48 -69.0(3) . . . . ?
C42 C45 P2 C35 173.8(2) . . . . ?
C42 C39 C40 C43 60.7(4) . . . . ?
C44 C45 C42 C39 -59.4(4) . . . . ?
C44 C45 C46 C43 57.9(6) . . . . ?
C44 C45 P2 O2 -65.8(3) . . . . ?
C44 C45 P2 C48 174.3(3) . . . . ?
C44 C45 P2 C35 57.1(3) . . . . ?
C44 C41 C47 C43 -60.3(5) . . . . ?
C38 C39 C40 C43 -60.1(5) . . . . ?
C38 C41 C47 C43 59.9(5) . . . . ?
C36 C35 C34 C31 -59.1(6) . . . . ?
C36 C35 C32 C29 58.7(5) . . . . ?
C36 C35 P2 O2 61.6(3) . . . . ?
C36 C35 P2 C48 180.0(3) . . . . ?
C36 C35 P2 C45 -61.7(3) . . . . ?
C39 C38 C41 C44 60.4(5) . . . . ?
C39 C38 C41 C47 -59.6(4) . . . . ?
C39 C40 C43 C46 -61.0(5) . . . . ?
C39 C40 C43 C47 59.5(5) . . . . ?
C34 C35 C36 C33 58.8(5) . . . . ?
C34 C35 C32 C29 -59.7(5) . . . . ?
C34 C35 P2 O2 -174.5(3) . . . . ?
C34 C35 P2 C48 -56.1(4) . . . . ?
C34 C35 P2 C45 62.2(4) . . . . ?
C34 C31 C28 C29 60.0(6) . . . . ?
C30 C29 C28 C31 61.2(6) . . . . ?
C46 C45 C42 C39 58.5(4) . . . . ?
C46 C45 C44 C41 -58.0(5) . . . . ?
C46 C45 P2 O2 169.2(3) . . . . ?
C46 C45 P2 C48 49.3(4) . . . . ?
C46 C45 P2 C35 -67.9(4) . . . . ?
C37 C31 C28 C29 -60.5(6) . . . . ?
C41 C38 C39 C42 -61.0(5) . . . . ?
C41 C38 C39 C40 60.2(5) . . . . ?
C41 C47 C43 C46 60.6(5) . . . . ?
C41 C47 C43 C40 -60.0(5) . . . . ?
C32 C35 C36 C33 -59.1(5) . . . . ?
C32 C35 C34 C31 58.4(6) . . . . ?
C32 C35 P2 O2 -55.4(3) . . . . ?
C32 C35 P2 C48 63.0(3) . . . . ?
C32 C35 P2 C45 -178.7(3) . . . . ?
C32 C29 C28 C31 -60.0(6) . . . . ?
C33 C30 C29 C32 60.1(5) . . . . ?
C33 C30 C29 C28 -60.7(6) . . . . ?
C33 C37 C31 C34 -61.8(5) . . . . ?
C33 C37 C31 C28 59.8(5) . . . . ?
C29 C30 C33 C36 -60.1(5) . . . . ?
C29 C30 C33 C37 60.2(5) . . . . ?
P2 C48 C49 C50 62.7(5) . . . . ?
P2 C48 C49 C54 -118.9(4) . . . . ?
P2 C48 C49A C50A -64.5(9) . . . . ?
P2 C48 C49A C54A 117.9(8) . . . . ?
P2 C45 C42 C39 -178.9(3) . . . . ?
P2 C45 C44 C41 174.6(3) . . . . ?
P2 C45 C46 C43 -176.1(4) . . . . ?
P2 C35 C36 C33 -175.1(3) . . . . ?
P2 C35 C34 C31 176.1(4) . . . . ?
P2 C35 C32 C29 177.9(3) . . . . ?
C31 C37 C33 C36 61.2(6) . . . . ?
C31 C37 C33 C30 -59.3(6) . . . . ?
O4 C55 C56 C57 -9.1(17) . . . . ?
C55 O4 C58 C57 -8.3(12) . . . . ?
C55 C56 C57 C58 2.5(13) . . . . ?
C56 C57 C58 O4 3.7(13) . . . . ?
C58 O4 C55 C56 11.6(15) . . . . ?
C22 C23 C24 C25 -0.7(12) . . . . ?
C23 C22 C27 C26 -5.1(9) . . . . ?
C23 C24 C25 C26 -1.2(14) . . . . ?
C24 C25 C26 C27 -0.1(16) . . . . ?
C25 C26 C27 C22 3.3(14) . . . . ?
C27 C22 C23 C24 3.8(8) . . . . ?
C49 C48 P2 O2 -69.0(3) . . . . ?
C49 C48 P2 C45 50.2(3) . . . . ?
C49 C48 P2 C35 173.9(3) . . . . ?
C49 C50 C51 C52 -2.8(12) . . . . ?
C50 C49 C54 C53 -3.9(9) . . . . ?
C50 C51 C52 C53 0.3(14) . . . . ?
C51 C52 C53 C54 0.3(15) . . . . ?
C52 C53 C54 C49 1.6(14) . . . . ?
C54 C49 C50 C51 4.6(9) . . . . ?
C22A C23A C24A C25A -1(6) . . . . ?
C23A C22A C27A C26A 7(2) . . . . ?
C23A C24A C25A C26A 2(7) . . . . ?
C24A C25A C26A C27A 1(5) . . . . ?
C25A C26A C27A C22A -6(4) . . . . ?
C27A C22A C23A C24A -4(3) . . . . ?
C49A C48 P2 O2 66.3(4) . . . . ?
C49A C48 P2 C45 -174.5(4) . . . . ?
C49A C48 P2 C35 -50.7(4) . . . . ?
C49A C50A C51A C52A 7(5) . . . . ?
C50A C49A C54A C53A 2(2) . . . . ?
C50A C51A C52A C53A -4(5) . . . . ?
C51A C52A C53A C54A 0(4) . . . . ?
C52A C53A C54A C49A 1(3) . . . . ?
C54A C49A C50A C51A -6(3) . . . . ?
O5 C60 C59A C60A 20(3) . . . . ?
O5 C59 C60A C59A 64(2) . . . . ?
C60 O5 C59 C60A -52(2) . . . . ?
C59 O5 C60 C59A 18(3) . . . . ?
C59 C60A C59A C60 -45.2(19) . . . . ?
