#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:52:24 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572888.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_1572888
loop_
_publ_author_name
'Pedussaut, Lucie'
'Mahieu, Nolwenn'
'Chartier, Camille'
'Rajeshkumar, Thayalan'
'Tricoire, Maxime'
'Douair, Iskander'
'Casaretto, Nicolas'
'Maron, Laurent'
'Danoun, Grégory'
'Nocton, Grégory'
_publ_section_title
;
 The photo-isomerization of the cyclononatetraenyl ligand and related rare
 earth complexes.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19273
_journal_page_last               19282
_journal_paper_doi               10.1039/d4sc04767b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C17 H17 Y'
_chemical_formula_sum            'C17 H17 Y'
_chemical_formula_weight         310.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7622(15)
_cell_length_b                   13.1214(18)
_cell_length_c                   8.6532(11)
_cell_measurement_reflns_used    426
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      18.45
_cell_measurement_theta_min      2.92
_cell_volume                     1335.5(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1667
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10027
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         2.820
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.6542.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1007
_reflns_number_total             1614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04767b3.cif
_cod_data_source_block           2-Y-trans
_cod_depositor_comments
'Adding full bibliography for 1572887--1572904.cif.'
_cod_database_code               1572888
_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
2. Restrained distances
 C1A-C2A \\sim C2A-C3A \\sim C3A-C4A \\sim C4A-C5A \\sim C5A-C5A_$1
 with sigma of 0.02
 C1B-C2B \\sim C2B-C3B \\sim C3B-C4B \\sim C4B-C5B \\sim C5B-C5B_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C6B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
4. Others
 1*[Sof(C1C)+Sof(H1C)]+1*[Sof(C1B)+Sof(H1B)]=0.9 with esd of 0.0001
 1*[Sof(C2A)+Sof(H2A)+Sof(C3A)+Sof(H3A)+Sof(C4A)+Sof(H4A)+Sof(C5A)+Sof(H5A)]+1*
 [Sof(C2B)+Sof(H2B)+Sof(C3B)+Sof(H3B)+Sof(C4B)+Sof(H4B)+Sof(C5B)+Sof(H5B)]=1
 with esd of 0.0001
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(1)
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=1-FVAR(2)
 Sof(C6B)=Sof(H6B)=Sof(C10B)=Sof(H10B)=0.5*(1-FVAR(3))
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=FVAR(2)
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=FVAR(3)
 Sof(C1C)=Sof(H1C)=0.5*FVAR(5)
 Sof(C1B)=Sof(H1B)=0.5*FVAR(6)
 Fixed Sof: C1A(0.05) H1A(0.05)
5.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C1B(H1B), C2B(H2B),
 C3B(H3B), C4B(H4B), C5B(H5B), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C6B(H6B),
  C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
Y1 Y 0.38083(5) 0.250000 0.51320(7) 0.0243(2) Uani 1 2 d S T P . .
C1A C 0.136(5) 0.250000 0.512(10) 0.043(3) Uani 0.1 2 d DS TU P A 1
H1A H 0.066337 0.250000 0.566452 0.051 Uiso 0.1 2 calc R U P A 1
C2A C 0.1684(7) 0.3493(7) 0.4864(11) 0.0434(18) Uani 0.756(3) 1 d D U P A 1
H2A H 0.124256 0.390305 0.554115 0.052 Uiso 0.756(3) 1 calc R U P A 1
C3A C 0.2375(7) 0.4143(7) 0.4046(11) 0.0452(17) Uani 0.756(3) 1 d D U P A 1
H3A H 0.233416 0.484248 0.432402 0.054 Uiso 0.756(3) 1 calc R U P A 1
C4A C 0.3133(7) 0.3899(7) 0.2847(10) 0.0422(17) Uani 0.756(3) 1 d D U P A 1
H4A H 0.344214 0.449594 0.239042 0.051 Uiso 0.756(3) 1 calc R U P A 1
C5A C 0.3557(8) 0.3020(5) 0.2142(10) 0.0395(19) Uani 0.756(3) 1 d D U P A 1
H5A H 0.404558 0.323412 0.132989 0.047 Uiso 0.756(3) 1 calc R U P A 1
C1B C 0.367(5) 0.250000 0.207(6) 0.022(4) Uani 0.164(3) 2 d DS TU P A 2
H1B H 0.433717 0.250000 0.145626 0.026 Uiso 0.164(3) 2 calc R U P A 2
C2B C 0.340(2) 0.3516(14) 0.230(3) 0.023(4) Uani 0.244(3) 1 d D U P A 2
H2B H 0.380258 0.393775 0.159588 0.028 Uiso 0.244(3) 1 calc R U P A 2
C3B C 0.2730(17) 0.4095(19) 0.328(3) 0.026(3) Uani 0.244(3) 1 d D U P A 2
H3B H 0.285815 0.479964 0.309305 0.031 Uiso 0.244(3) 1 calc R U P A 2
C4B C 0.1920(18) 0.3971(18) 0.444(3) 0.028(3) Uani 0.244(3) 1 d D U P A 2
H4B H 0.166679 0.455692 0.498550 0.034 Uiso 0.244(3) 1 calc R U P A 2
C5B C 0.147(2) 0.3029(7) 0.484(3) 0.032(4) Uani 0.244(3) 1 d D U P A 2
H5B H 0.081065 0.319826 0.541648 0.038 Uiso 0.244(3) 1 calc R U P A 2
C1C C 0.1664(9) 0.250000 0.4169(13) 0.031(3) Uani 0.736(3) 2 d S T P A 3
C6A C 0.3771(7) 0.3049(6) 0.7927(8) 0.030(2) Uani 0.766(19) 1 d . U P A 4
H6A H 0.320977 0.332821 0.859264 0.037 Uiso 0.766(19) 1 calc R U P A 4
C7A C 0.4413(7) 0.3801(7) 0.7167(11) 0.029(2) Uani 0.766(19) 1 d . U P A 4
H7A H 0.420798 0.447197 0.747040 0.035 Uiso 0.766(19) 1 calc R U P A 4
C8A C 0.5284(7) 0.3788(7) 0.6067(10) 0.0257(19) Uani 0.766(19) 1 d . U P A 4
H8A H 0.553142 0.445462 0.579971 0.031 Uiso 0.766(19) 1 calc R U P A 4
C9A C 0.5878(6) 0.3034(6) 0.5266(8) 0.0240(19) Uani 0.766(19) 1 d . U P A 4
H9A H 0.640813 0.331025 0.455099 0.029 Uiso 0.766(19) 1 calc R U P A 4
C6B C 0.370(4) 0.250000 0.809(4) 0.021(5) Uani 0.234(19) 2 d S TU P A 5
H6B H 0.309369 0.250000 0.882391 0.025 Uiso 0.234(19) 2 calc R U P A 5
C7B C 0.405(2) 0.351(2) 0.767(3) 0.022(5) Uani 0.234(19) 1 d . U P A 5
H7B H 0.365138 0.402988 0.821215 0.026 Uiso 0.234(19) 1 calc R U P A 5
C8B C 0.484(2) 0.3890(19) 0.664(3) 0.022(5) Uani 0.234(19) 1 d . U P A 5
H8B H 0.484446 0.461416 0.662733 0.027 Uiso 0.234(19) 1 calc R U P A 5
C9B C 0.562(2) 0.349(2) 0.561(3) 0.022(5) Uani 0.234(19) 1 d . U P A 5
H9B H 0.603536 0.400491 0.507742 0.026 Uiso 0.234(19) 1 calc R U P A 5
C10B C 0.595(3) 0.250000 0.519(4) 0.021(5) Uani 0.234(19) 2 d S TU P A 5
H10B H 0.653432 0.249999 0.442543 0.025 Uiso 0.234(19) 2 calc R U P A 5
H1C H 0.188(8) 0.250000 0.319(11) 0.025 Uiso 0.736(3) 2 d S U P . .
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'
Y Y -2.7962 3.5667 '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
C1A Y1 C3A 54.2(7) . 7_565 ?
C1A Y1 C3A 54.2(7) . . ?
C1A Y1 C3B 64.1(11) . 7_565 ?
C1A Y1 C4B 42.2(6) . 7_565 ?
C2A Y1 C1A 27.9(3) . . ?
C2A Y1 C1A 27.9(3) 7_565 . ?
C2A Y1 C2A 54.9(4) 7_565 . ?
C2A Y1 C3A 78.6(3) 7_565 . ?
C2A Y1 C3A 78.6(3) . 7_565 ?
C2A Y1 C3A 27.8(2) 7_565 7_565 ?
C2A Y1 C3A 27.8(2) . . ?
C2A Y1 C3B 84.3(5) . 7_565 ?
C2A Y1 C3B 40.8(4) 7_565 7_565 ?
C2A Y1 C4B 14.9(3) 7_565 7_565 ?
C2A Y1 C4B 68.1(5) . 7_565 ?
C2A Y1 C5B 13.3(2) 7_565 7_565 ?
C2A Y1 C5B 41.5(3) . 7_565 ?
C3A Y1 C3A 96.3(4) . 7_565 ?
C3A Y1 C3B 95.8(5) . 7_565 ?
C3A Y1 C3B 15.6(3) 7_565 7_565 ?
C3A Y1 C4B 12.9(3) 7_565 7_565 ?
C3A Y1 C4B 89.0(5) . 7_565 ?
C4A Y1 C1A 73.4(13) . . ?
C4A Y1 C1A 73.4(13) 7_565 . ?
C4A Y1 C2A 89.6(3) . 7_565 ?
C4A Y1 C2A 52.5(3) 7_565 7_565 ?
C4A Y1 C2A 52.5(3) . . ?
C4A Y1 C2A 89.6(3) 7_565 . ?
C4A Y1 C3A 28.46(19) 7_565 7_565 ?
C4A Y1 C3A 95.3(3) . 7_565 ?
C4A Y1 C3A 95.3(3) 7_565 . ?
C4A Y1 C3A 28.46(19) . . ?
C4A Y1 C4A 81.5(4) 7_565 . ?
C4A Y1 C2B 15.4(3) 7_565 7_565 ?
C4A Y1 C2B 69.6(5) . 7_565 ?
C4A Y1 C3B 87.6(4) . 7_565 ?
C4A Y1 C3B 12.9(3) 7_565 7_565 ?
C4A Y1 C4B 39.8(4) 7_565 7_565 ?
C4A Y1 C4B 94.0(5) . 7_565 ?
C4A Y1 C5B 60.3(5) 7_565 7_565 ?
C4A Y1 C5B 79.8(5) . 7_565 ?
C5A Y1 C1A 83.4(17) . . ?
C5A Y1 C1A 83.4(17) 7_565 . ?
C5A Y1 C2A 86.6(3) 7_565 . ?
C5A Y1 C2A 73.0(3) 7_565 7_565 ?
C5A Y1 C2A 73.0(3) . . ?
C5A Y1 C2A 86.6(3) . 7_565 ?
C5A Y1 C3A 79.2(3) . 7_565 ?
C5A Y1 C3A 79.2(3) 7_565 . ?
C5A Y1 C3A 55.6(2) . . ?
C5A Y1 C3A 55.6(2) 7_565 7_565 ?
C5A Y1 C4A 29.29(19) 7_565 7_565 ?
C5A Y1 C4A 29.29(19) . . ?
C5A Y1 C4A 57.2(3) . 7_565 ?
C5A Y1 C4A 57.2(3) 7_565 . ?
C5A Y1 C5A 29.4(3) 7_565 . ?
C5A Y1 C2B 43.0(4) . 7_565 ?
C5A Y1 C2B 14.1(3) 7_565 7_565 ?
C5A Y1 C3B 66.8(5) . 7_565 ?
C5A Y1 C3B 40.9(4) 7_565 7_565 ?
C5A Y1 C4B 83.7(5) . 7_565 ?
C5A Y1 C4B 64.2(4) 7_565 7_565 ?
C5A Y1 C5B 82.5(6) . 7_565 ?
C5A Y1 C5B 75.3(6) 7_565 7_565 ?
C1B Y1 C2B 29.0(3) . . ?
C1B Y1 C3B 54.9(7) . . ?
C1B Y1 C4B 75.8(11) . . ?
C1B Y1 C5B 81.3(14) . . ?
C2B Y1 C2B 56.3(7) 7_565 . ?
C2B Y1 C3B 27.7(3) . . ?
C2B Y1 C3B 77.8(7) 7_565 . ?
C2B Y1 C4B 53.1(5) . . ?
C2B Y1 C4B 90.4(7) 7_565 . ?
C2B Y1 C5B 69.2(7) . . ?
C2B Y1 C5B 82.8(8) 7_565 . ?
C3B Y1 C3B 91.3(10) 7_565 . ?
C3B Y1 C4B 27.2(3) . . ?
C3B Y1 C4B 91.7(7) 7_565 . ?
C5B Y1 C3B 72.9(6) 7_565 . ?
C5B Y1 C3B 50.1(5) . . ?
C5B Y1 C4B 27.3(3) . . ?
C5B Y1 C4B 54.9(5) 7_565 . ?
C5B Y1 C5B 28.2(4) 7_565 . ?
C6A Y1 C6A 33.2(4) 7_565 . ?
C6A Y1 C7A 32.1(2) . . ?
C6A Y1 C7A 62.3(3) 7_565 . ?
C6A Y1 C8A 84.1(3) 7_565 . ?
C6A Y1 C8A 61.3(3) . . ?
C6A Y1 C9A 93.0(3) 7_565 . ?
C6A Y1 C9A 83.9(3) . . ?
C6A Y1 C9B 73.2(7) 7_565 7_565 ?
C6A Y1 C9B 90.2(6) . 7_565 ?
C7A Y1 C7A 83.9(4) 7_565 . ?
C7A Y1 C8A 31.8(2) . . ?
C7A Y1 C8A 92.0(3) 7_565 . ?
C8A Y1 C8A 82.9(4) 7_565 . ?
C9A Y1 C7A 61.1(3) . . ?
C9A Y1 C7A 83.4(3) 7_565 . ?
C9A Y1 C8A 31.8(2) . . ?
C9A Y1 C8A 61.1(3) 7_565 . ?
C9A Y1 C9A 32.1(4) 7_565 . ?
C6B Y1 C7B 32.4(7) . . ?
C7B Y1 C7B 61.9(12) 7_565 . ?
C8B Y1 C6B 60.9(8) 7_565 . ?
C8B Y1 C6B 60.9(9) . . ?
C8B Y1 C7B 31.3(7) . . ?
C8B Y1 C7B 83.2(9) 7_565 . ?
C9B Y1 C6B 83.0(10) . . ?
C9B Y1 C6B 83.0(10) 7_565 . ?
C9B Y1 C7B 91.9(8) 7_565 . ?
C9B Y1 C7B 60.3(9) . . ?
C9B Y1 C8B 83.3(9) 7_565 . ?
C9B Y1 C8B 31.5(7) . . ?
C9B Y1 C9B 61.8(14) 7_565 . ?
C10B Y1 C6B 91.9(13) . . ?
C10B Y1 C7B 82.8(10) . . ?
C10B Y1 C8B 61.0(8) . . ?
C10B Y1 C9B 32.3(7) . 7_565 ?
C10B Y1 C9B 32.3(7) . . ?
Y1 C1A H1A 149.7 . . ?
C2A C1A Y1 74(3) . . ?
C2A C1A Y1 74(3) 7_565 . ?
C2A C1A H1A 108.5 . . ?
C2A C1A H1A 108.5 7_565 . ?
C2A C1A C2A 143(5) . 7_565 ?
Y1 C2A H2A 133.9 . . ?
C1A C2A Y1 78(3) . . ?
C1A C2A H2A 106.8 . . ?
C1A C2A C3A 146(3) . . ?
C3A C2A Y1 78.8(5) . . ?
C3A C2A H2A 106.8 . . ?
Y1 C3A H3A 131.8 . . ?
C2A C3A Y1 73.4(5) . . ?
C2A C3A H3A 116.1 . . ?
C2A C3A C4A 127.9(9) . . ?
C4A C3A Y1 72.5(5) . . ?
C4A C3A H3A 116.1 . . ?
Y1 C4A H4A 136.3 . . ?
C3A C4A Y1 79.0(5) . . ?
C3A C4A H4A 111.2 . . ?
C5A C4A Y1 70.6(5) . . ?
C5A C4A C3A 137.5(9) . . ?
C5A C4A H4A 111.2 . . ?
Y1 C5A H5A 136.0 . . ?
C4A C5A Y1 80.1(5) . . ?
C4A C5A H5A 107.2 . . ?
C5A C5A Y1 75.31(13) 7_565 . ?
C5A C5A C4A 145.6(5) 7_565 . ?
C5A C5A H5A 107.2 7_565 . ?
Y1 C1B H1B 120.2 . . ?
C2B C1B Y1 82(3) . . ?
C2B C1B Y1 82(3) 7_565 . ?
C2B C1B H1B 105.5 7_565 . ?
C2B C1B H1B 105.5 . . ?
Y1 C2B H2B 138.6 . . ?
C1B C2B Y1 69(3) . . ?
C1B C2B H2B 110.8 . . ?
C3B C2B Y1 80.2(14) . . ?
C3B C2B C1B 138(3) . . ?
C3B C2B H2B 110.8 . . ?
Y1 C3B H3B 135.9 . . ?
C2B C3B Y1 72.1(14) . . ?
C2B C3B H3B 110.0 . . ?
C2B C3B C4B 140(2) . . ?
C4B C3B Y1 79.4(13) . . ?
C4B C3B H3B 110.0 . . ?
Y1 C4B H4B 130.8 . . ?
C3B C4B Y1 73.4(13) . . ?
C3B C4B H4B 118.6 . . ?
C5B C4B Y1 70.2(14) . . ?
C5B C4B C3B 123(2) . . ?
C5B C4B H4B 118.6 . . ?
Y1 C5B H5B 142.9 . . ?
C4B C5B Y1 82.6(14) . . ?
C4B C5B H5B 103.5 . . ?
C5B C5B Y1 75.9(2) 7_565 . ?
C5B C5B H5B 103.5 7_565 . ?
Y1 C1C H1C 92(6) . . ?
Y1 C6A H6A 134.7 . . ?
C6A C6A Y1 73.42(19) 7_565 . ?
C6A C6A H6A 112.7 7_565 . ?
C7A C6A Y1 75.1(4) . . ?
C7A C6A H6A 112.7 . . ?
Y1 C7A H7A 137.7 . . ?
C6A C7A Y1 72.8(4) . . ?
C6A C7A H7A 112.7 . . ?
C8A C7A Y1 74.1(4) . . ?
C8A C7A C6A 134.7(8) . . ?
C8A C7A H7A 112.7 . . ?
Y1 C8A H8A 137.7 . . ?
C7A C8A Y1 74.1(4) . . ?
C7A C8A H8A 112.3 . . ?
C9A C8A Y1 73.4(4) . . ?
C9A C8A C7A 135.5(8) . . ?
C9A C8A H8A 112.3 . . ?
Y1 C9A H9A 134.9 . . ?
C8A C9A Y1 74.8(4) . . ?
C8A C9A H9A 112.4 . . ?
C9A C9A Y1 73.96(19) 7_565 . ?
C9A C9A H9A 112.4 7_565 . ?
Y1 C6B H6B 134.7 . . ?
C7B C6B Y1 74.3(18) 7_565 . ?
C7B C6B Y1 74.3(18) . . ?
C7B C6B H6B 112.6 7_565 . ?
C7B C6B H6B 112.6 . . ?
C7B C6B C7B 135(4) 7_565 . ?
Y1 C7B H7B 137.5 . . ?
C6B C7B Y1 73.2(18) . . ?
C6B C7B H7B 113.1 . . ?
C8B C7B Y1 73.1(14) . . ?
C8B C7B C6B 134(3) . . ?
C8B C7B H7B 113.1 . . ?
Y1 C8B H8B 135.7 . . ?
C7B C8B Y1 75.6(14) . . ?
C7B C8B H8B 111.6 . . ?
C9B C8B Y1 73.7(14) . . ?
C9B C8B C7B 137(2) . . ?
C9B C8B H8B 111.7 . . ?
Y1 C9B H9B 135.5 . . ?
C8B C9B Y1 74.7(14) . . ?
C8B C9B H9B 112.7 . . ?
C8B C9B C10B 135(3) . . ?
C10B C9B Y1 73.3(18) . . ?
C10B C9B H9B 112.7 . . ?
Y1 C10B H10B 135.1 . . ?
C9B C10B Y1 74.4(18) 7_565 . ?
C9B C10B Y1 74.4(18) . . ?
C9B C10B C9B 135(4) . 7_565 ?
C9B C10B H10B 112.3 . . ?
C9B C10B H10B 112.3 7_565 . ?
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
Y1 C1A 2.88(6) . ?
Y1 C2A 2.827(9) . ?
Y1 C2A 2.827(9) 7_565 ?
Y1 C3A 2.894(9) 7_565 ?
Y1 C3A 2.894(9) . ?
Y1 C4A 2.812(9) . ?
Y1 C4A 2.812(9) 7_565 ?
Y1 C5A 2.692(8) 7_565 ?
Y1 C5A 2.692(8) . ?
Y1 C1B 2.66(6) . ?
Y1 C2B 2.83(3) 7_565 ?
Y1 C2B 2.83(3) . ?
Y1 C3B 2.93(2) 7_565 ?
Y1 C3B 2.93(2) . ?
Y1 C4B 3.00(2) 7_565 ?
Y1 C4B 3.00(2) . ?
Y1 C5B 2.85(2) 7_565 ?
Y1 C5B 2.85(2) . ?
Y1 C1C 2.657(10) . ?
Y1 C6A 2.524(7) 7_565 ?
Y1 C6A 2.524(7) . ?
Y1 C7A 2.554(8) 7_565 ?
Y1 C7A 2.554(8) . ?
Y1 C8A 2.554(8) . ?
Y1 C8A 2.554(8) 7_565 ?
Y1 C9A 2.536(7) . ?
Y1 C9A 2.536(7) 7_565 ?
Y1 C6B 2.57(3) . ?
Y1 C7B 2.58(3) 7_565 ?
Y1 C7B 2.58(3) . ?
Y1 C8B 2.55(2) 7_565 ?
Y1 C8B 2.55(2) . ?
Y1 C9B 2.54(3) 7_565 ?
Y1 C9B 2.54(3) . ?
Y1 C10B 2.52(3) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.374(15) . ?
C1A C2A 1.374(15) 7_565 ?
C2A H2A 0.9500 . ?
C2A C3A 1.374(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.405(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.397(9) . ?
C5A C5A 1.365(12) 7_565 ?
C5A H5A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.384(16) . ?
C1B C2B 1.384(16) 7_565 ?
C2B H2B 0.9500 . ?
C2B C3B 1.383(15) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.396(16) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.388(16) . ?
C5B C5B 1.388(18) 7_565 ?
C5B H5B 0.9500 . ?
C1C H1C 0.88(9) . ?
C6A C6A 1.440(17) 7_565 ?
C6A H6A 0.9500 . ?
C6A C7A 1.406(11) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.399(11) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.395(10) . ?
C9A C9A 1.402(17) 7_565 ?
C9A H9A 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.44(3) 7_565 ?
C6B C7B 1.44(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.38(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.38(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.41(3) . ?
C10B H10B 0.9500 . ?
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
Y1 C1A C2A C3A 47(6) . . . . ?
Y1 C2A C3A C4A 51.1(8) . . . . ?
Y1 C3A C4A C5A 44.4(10) . . . . ?
Y1 C4A C5A C5A 44.7(7) . . . 7_565 ?
Y1 C1B C2B C3B -44(5) . . . . ?
Y1 C2B C3B C4B -47(3) . . . . ?
Y1 C3B C4B C5B -52(2) . . . . ?
Y1 C4B C5B C5B -37(3) . . . 7_565 ?
Y1 C6A C7A C8A -44.8(8) . . . . ?
Y1 C7A C8A C9A -44.4(8) . . . . ?
Y1 C8A C9A C9A -47.2(4) . . . 7_565 ?
Y1 C6B C7B C8B -45(3) . . . . ?
Y1 C7B C8B C9B -46(3) . . . . ?
Y1 C8B C9B C10B -47(3) . . . . ?
Y1 C9B C10B C9B -47(4) . . . 7_565 ?
C1A C2A C3A Y1 -47(7) . . . . ?
C1A C2A C3A C4A 4(7) . . . . ?
C2A C1A C2A Y1 -32(11) 7_565 . . . ?
C2A C1A C2A C3A 16(17) 7_565 . . . ?
C2A C3A C4A Y1 -51.4(9) . . . . ?
C2A C3A C4A C5A -7.0(16) . . . . ?
C3A C4A C5A Y1 -46.8(10) . . . . ?
C3A C4A C5A C5A -2.0(16) . . . 7_565 ?
C1B C2B C3B Y1 41(5) . . . . ?
C1B C2B C3B C4B -5(7) . . . . ?
C2B C1B C2B Y1 61(10) 7_565 . . . ?
C2B C1B C2B C3B 16(14) 7_565 . . . ?
C2B C3B C4B Y1 45(3) . . . . ?
C2B C3B C4B C5B -7(5) . . . . ?
C3B C4B C5B Y1 54(2) . . . . ?
C3B C4B C5B C5B 16(5) . . . 7_565 ?
C6A C6A C7A Y1 47.4(4) 7_565 . . . ?
C6A C6A C7A C8A 2.6(12) 7_565 . . . ?
C6A C7A C8A Y1 44.4(8) . . . . ?
C6A C7A C8A C9A 0.0(15) . . . . ?
C7A C8A C9A Y1 44.6(8) . . . . ?
C7A C8A C9A C9A -2.7(12) . . . 7_565 ?
C6B C7B C8B Y1 45(3) . . . . ?
C6B C7B C8B C9B -1(5) . . . . ?
C7B C6B C7B Y1 48(4) 7_565 . . . ?
C7B C6B C7B C8B 3(7) 7_565 . . . ?
C7B C8B C9B Y1 47(3) . . . . ?
C7B C8B C9B C10B 0(5) . . . . ?
C8B C9B C10B Y1 47(3) . . . . ?
C8B C9B C10B C9B 0(7) . . . 7_565 ?
