#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:07:00 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571612.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_1571612
loop_
_publ_author_name
'Wang, Yi'
'Zhang, Yurou'
'Liang, Jiefeng'
'Tan, Bowen'
'Deng, Chong'
'Huang, Wenliang'
_publ_section_title
;
 Neutral inverse-sandwich rare-earth metal complexes of the benzene
 tetraanion.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              8740
_journal_page_last               8749
_journal_paper_doi               10.1039/d4sc02491e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C41 H65 I2 N2 O Y'
_chemical_formula_sum            'C41 H65 I2 N2 O Y'
_chemical_formula_weight         944.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.436(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5793(4)
_cell_length_b                   21.9106(6)
_cell_length_c                   15.8022(4)
_cell_measurement_reflns_used    7825
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.3980
_cell_measurement_theta_min      2.4950
_cell_volume                     4296.5(2)
_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      180.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24757
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.492
_diffrn_reflns_theta_min         2.480
_exptl_absorpt_coefficient_mu    2.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         10611
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0951P)²+8.4916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7074
_reflns_number_total             10611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02491e3.cif
_cod_data_source_block           3_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1571610--1571617.cif.'
_cod_database_code               1571612
_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. Restrained distances
 C15-C12
 1.5 with sigma of 0.02
 C39-C38 \\sim C38-C39A
 with sigma of 0.02
 C39A-C40A \\sim C40-C39
 with sigma of 0.02
 C41-C40A \\sim C40-C41
 with sigma of 0.02
2. Rigid bond restraints
 C7, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C17, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
Uanis(C39A) = Uanis(C39)
Uanis(C40A) = Uanis(C40)
Uanis(C34) = Uanis(C36)
4. Others
 Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=
 Sof(H40D)=Sof(H41C)=Sof(H41D)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(H41A)=Sof(H41B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B),
 C38(H38C,H38D), C39(H39A,H39B), C39A(H39C,H39D), C40(H40A,H40B), C40A(H40C,
 H40D), C41(H41A,H41B), C41(H41C,H41D)
5.c Me refined with riding coordinates:
 C19(H19A,H19B,H19C)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
I1 I 0.78604(4) 0.74337(2) 0.39610(3) 0.05179(16) Uani 1 1 d . . . . .
I2 I 0.85114(4) 0.69950(2) 0.74004(3) 0.04876(16) Uani 1 1 d . . . . .
Y1 Y 0.74921(4) 0.75038(2) 0.57379(3) 0.02838(14) Uani 1 1 d . . . . .
O1 O 0.8999(3) 0.8165(2) 0.6050(3) 0.0434(10) Uani 1 1 d . . . . .
N1 N 0.6172(4) 0.6786(2) 0.5662(3) 0.0340(11) Uani 1 1 d . . . . .
N2 N 0.6188(4) 0.8223(2) 0.5698(3) 0.0277(9) Uani 1 1 d . . . . .
C1 C 0.4676(6) 0.6423(3) 0.4565(5) 0.0535(18) Uani 1 1 d . . . . .
H1A H 0.455100 0.651123 0.394857 0.080 Uiso 1 1 calc R U . . .
H1B H 0.398305 0.639510 0.476931 0.080 Uiso 1 1 calc R U . . .
H1C H 0.506112 0.603397 0.466879 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5343(5) 0.6927(3) 0.5038(4) 0.0325(12) Uani 1 1 d . . . . .
C3 C 0.5013(5) 0.7522(2) 0.4798(4) 0.0320(12) Uani 1 1 d . . . . .
H3 H 0.449143 0.753521 0.428986 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5284(5) 0.8098(3) 0.5141(3) 0.0301(12) Uani 1 1 d . . . . .
C5 C 0.4482(5) 0.8589(3) 0.4842(4) 0.0375(13) Uani 1 1 d . . . . .
H5A H 0.463508 0.894790 0.521197 0.056 Uiso 1 1 calc R U . . .
H5B H 0.375437 0.843997 0.487054 0.056 Uiso 1 1 calc R U . . .
H5C H 0.453305 0.869963 0.424960 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6178(5) 0.6174(3) 0.5983(4) 0.0369(14) Uani 1 1 d . . . . .
C7 C 0.5482(8) 0.6034(4) 0.6555(7) 0.078(2) Uani 1 1 d . U . . .
C8 C 0.5437(7) 0.5428(3) 0.6824(7) 0.072(3) Uani 1 1 d . . . . .
H8 H 0.496134 0.532518 0.721032 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6039(7) 0.4987(3) 0.6557(5) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.597430 0.457889 0.674300 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6733(7) 0.5123(3) 0.6026(4) 0.0523(19) Uani 1 1 d . . . . .
H10 H 0.716132 0.480631 0.584710 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6852(6) 0.5729(3) 0.5721(4) 0.0485(16) Uani 1 1 d . U . . .
C12 C 0.4659(11) 0.6495(6) 0.6750(9) 0.118(2) Uani 1 1 d D U . . .
H12 H 0.465789 0.683334 0.632536 0.142 Uiso 1 1 calc R U . . .
C13 C 0.3422(11) 0.6276(6) 0.6688(9) 0.120(2) Uani 1 1 d . U . . .
H13A H 0.321483 0.602461 0.616708 0.144 Uiso 1 1 calc R U . . .
H13B H 0.334712 0.602293 0.719357 0.144 Uiso 1 1 calc R U . . .
C14 C 0.2723(12) 0.6796(6) 0.6655(9) 0.124(2) Uani 1 1 d . U . . .
H14A H 0.239190 0.687282 0.605912 0.186 Uiso 1 1 calc R U . . .
H14B H 0.314119 0.715403 0.688311 0.186 Uiso 1 1 calc R U . . .
H14C H 0.215853 0.671543 0.700047 0.186 Uiso 1 1 calc R U . . .
C15 C 0.5214(11) 0.6712(6) 0.7526(8) 0.118(2) Uani 1 1 d D U . . .
H15A H 0.483818 0.709078 0.764892 0.142 Uiso 1 1 calc R U . . .
H15B H 0.593094 0.683956 0.740879 0.142 Uiso 1 1 calc R U . . .
C16 C 0.5409(11) 0.6384(5) 0.8309(8) 0.115(2) Uani 1 1 d . U . . .
H16A H 0.492982 0.602895 0.827163 0.172 Uiso 1 1 calc R U . . .
H16B H 0.527199 0.664930 0.877841 0.172 Uiso 1 1 calc R U . . .
H16C H 0.616069 0.624669 0.841801 0.172 Uiso 1 1 calc R U . . .
C17 C 0.7805(14) 0.5880(6) 0.5199(8) 0.134(2) Uani 1 1 d . U . . .
H17 H 0.782379 0.631693 0.501869 0.161 Uiso 1 1 calc R U . . .
C18 C 0.7387(14) 0.5349(6) 0.4296(7) 0.136(2) Uani 1 1 d . U . . .
H18A H 0.781423 0.497128 0.442683 0.163 Uiso 1 1 calc R U . . .
H18B H 0.662653 0.523968 0.430951 0.163 Uiso 1 1 calc R U . . .
C19 C 0.7440(14) 0.5476(7) 0.3603(8) 0.142(3) Uani 1 1 d . U . . .
H19A H 0.718186 0.513392 0.322498 0.213 Uiso 1 1 calc R U . . .
H19B H 0.699404 0.583623 0.343624 0.213 Uiso 1 1 calc R U . . .
H19C H 0.819101 0.556574 0.355448 0.213 Uiso 1 1 calc R U . . .
C20 C 0.8948(13) 0.5638(6) 0.5745(8) 0.134(2) Uani 1 1 d . U . . .
H20A H 0.897163 0.572381 0.636246 0.160 Uiso 1 1 calc R U . . .
H20B H 0.901153 0.519123 0.567160 0.160 Uiso 1 1 calc R U . . .
C21 C 0.9854(13) 0.5951(6) 0.5434(8) 0.135(2) Uani 1 1 d . U . . .
H21A H 0.989650 0.581386 0.485026 0.203 Uiso 1 1 calc R U . . .
H21B H 1.052975 0.585362 0.581341 0.203 Uiso 1 1 calc R U . . .
H21C H 0.973523 0.639317 0.543284 0.203 Uiso 1 1 calc R U . . .
C22 C 0.6387(4) 0.8833(2) 0.6023(3) 0.0264(11) Uani 1 1 d . . . . .
C23 C 0.6692(4) 0.9300(3) 0.5484(3) 0.0314(12) Uani 1 1 d . . . . .
C24 C 0.6859(5) 0.9883(3) 0.5832(4) 0.0358(13) Uani 1 1 d . . . . .
H24 H 0.703772 1.020537 0.547818 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6773(5) 1.0007(3) 0.6671(4) 0.0389(14) Uani 1 1 d . . . . .
H25 H 0.689802 1.040769 0.689428 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6506(5) 0.9546(3) 0.7180(4) 0.0373(13) Uani 1 1 d . . . . .
H26 H 0.645785 0.963336 0.776106 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6301(5) 0.8950(3) 0.6877(4) 0.0335(12) Uani 1 1 d . . . . .
C28 C 0.6790(5) 0.9197(3) 0.4544(4) 0.0352(13) Uani 1 1 d . . . . .
H28 H 0.648315 0.878343 0.438892 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7988(5) 0.9176(3) 0.4409(4) 0.0445(15) Uani 1 1 d . . . . .
H29A H 0.838063 0.889157 0.483750 0.053 Uiso 1 1 calc R U . . .
H29B H 0.801144 0.900196 0.383466 0.053 Uiso 1 1 calc R U . . .
C30 C 0.8587(7) 0.9777(4) 0.4478(7) 0.075(3) Uani 1 1 d . . . . .
H30A H 0.817268 1.007795 0.410136 0.112 Uiso 1 1 calc R U . . .
H30B H 0.929410 0.971970 0.430585 0.112 Uiso 1 1 calc R U . . .
H30C H 0.868291 0.992204 0.507257 0.112 Uiso 1 1 calc R U . . .
C31 C 0.6123(6) 0.9644(3) 0.3949(4) 0.0440(15) Uani 1 1 d . . . . .
H31A H 0.645882 1.005306 0.402880 0.053 Uiso 1 1 calc R U . . .
H31B H 0.539478 0.967180 0.410664 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6017(7) 0.9466(4) 0.3011(4) 0.059(2) Uani 1 1 d . . . . .
H32A H 0.557104 0.976742 0.265817 0.089 Uiso 1 1 calc R U . . .
H32B H 0.567827 0.906293 0.292586 0.089 Uiso 1 1 calc R U . . .
H32C H 0.673343 0.945204 0.284458 0.089 Uiso 1 1 calc R U . . .
C33 C 0.5999(5) 0.8467(3) 0.7486(4) 0.0380(13) Uani 1 1 d . U . . .
H33 H 0.598719 0.805525 0.721127 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4861(7) 0.8620(4) 0.7711(5) 0.0672(16) Uani 1 1 d . U . . .
H34A H 0.469636 0.830979 0.812641 0.081 Uiso 1 1 calc R U . . .
H34B H 0.491533 0.901809 0.801001 0.081 Uiso 1 1 calc R U . . .
C35 C 0.3975(8) 0.8649(5) 0.7044(7) 0.095(3) Uani 1 1 d . . . . .
H35A H 0.402403 0.831803 0.663512 0.143 Uiso 1 1 calc R U . . .
H35B H 0.397601 0.904263 0.675039 0.143 Uiso 1 1 calc R U . . .
H35C H 0.330690 0.860628 0.728231 0.143 Uiso 1 1 calc R U . . .
C36 C 0.6799(7) 0.8470(4) 0.8324(5) 0.0672(16) Uani 1 1 d . . . . .
H36A H 0.753680 0.843471 0.818712 0.081 Uiso 1 1 calc R U . . .
H36B H 0.674879 0.886846 0.861023 0.081 Uiso 1 1 calc R U . . .
C37 C 0.6637(7) 0.7966(4) 0.8951(5) 0.062(2) Uani 1 1 d . . . . .
H37A H 0.662900 0.756988 0.866359 0.093 Uiso 1 1 calc R U . . .
H37B H 0.594955 0.802860 0.915492 0.093 Uiso 1 1 calc R U . . .
H37C H 0.722694 0.797596 0.944029 0.093 Uiso 1 1 calc R U . . .
C38 C 1.0023(6) 0.7989(4) 0.5822(6) 0.067(2) Uani 1 1 d D . . . .
H38A H 0.999825 0.801203 0.519314 0.081 Uiso 0.57(3) 1 calc R U P A 1
H38B H 1.021297 0.756673 0.601373 0.081 Uiso 0.57(3) 1 calc R U P A 1
H38C H 1.005837 0.809395 0.521769 0.081 Uiso 0.43(3) 1 calc R U P A 2
H38D H 1.015122 0.754543 0.590639 0.081 Uiso 0.43(3) 1 calc R U P A 2
C39 C 1.082(3) 0.843(4) 0.627(7) 0.151(19) Uani 0.57(3) 1 d D . P A 1
H39A H 1.149912 0.821775 0.649218 0.181 Uiso 0.57(3) 1 calc R U P A 1
H39B H 1.096621 0.875119 0.586523 0.181 Uiso 0.57(3) 1 calc R U P A 1
C39A C 1.081(4) 0.835(6) 0.642(10) 0.151(19) Uani 0.43(3) 1 d D . P A 2
H39C H 1.106918 0.811397 0.694807 0.181 Uiso 0.43(3) 1 calc R U P A 2
H39D H 1.143663 0.846320 0.614704 0.181 Uiso 0.43(3) 1 calc R U P A 2
C40 C 1.0359(13) 0.8700(18) 0.698(2) 0.098(8) Uani 0.57(3) 1 d D . P A 1
H40A H 1.054950 0.913807 0.704247 0.117 Uiso 0.57(3) 1 calc R U P A 1
H40B H 1.062732 0.848753 0.752287 0.117 Uiso 0.57(3) 1 calc R U P A 1
C40A C 1.022(2) 0.889(2) 0.661(2) 0.098(8) Uani 0.43(3) 1 d D . P A 2
H40C H 1.012831 0.918881 0.613329 0.117 Uiso 0.43(3) 1 calc R U P A 2
H40D H 1.057556 0.909779 0.714340 0.117 Uiso 0.43(3) 1 calc R U P A 2
C41 C 0.9161(6) 0.8621(4) 0.6732(5) 0.060(2) Uani 1 1 d D . . . .
H41A H 0.884375 0.848022 0.723096 0.072 Uiso 0.57(3) 1 calc R U P A 1
H41B H 0.881822 0.901204 0.652637 0.072 Uiso 0.57(3) 1 calc R U P A 1
H41C H 0.920498 0.842998 0.730433 0.072 Uiso 0.43(3) 1 calc R U P A 2
H41D H 0.857906 0.892978 0.665474 0.072 Uiso 0.43(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
I1 Y1 I2 136.22(2) . . ?
I1 Y1 C2 84.26(11) . . ?
I2 Y1 C2 113.56(11) . . ?
O1 Y1 I1 89.11(11) . . ?
O1 Y1 I2 80.20(11) . . ?
O1 Y1 C2 165.23(15) . . ?
N1 Y1 I1 98.17(12) . . ?
N1 Y1 I2 89.59(12) . . ?
N1 Y1 O1 169.79(16) . . ?
N1 Y1 C2 24.65(16) . . ?
N2 Y1 I1 103.74(11) . . ?
N2 Y1 I2 119.64(11) . . ?
N2 Y1 O1 97.55(16) . . ?
N2 Y1 N1 87.72(18) . . ?
N2 Y1 C2 71.40(16) . . ?
C38 O1 Y1 119.9(4) . . ?
C38 O1 C41 110.2(6) . . ?
C41 O1 Y1 125.6(4) . . ?
C2 N1 Y1 110.6(4) . . ?
C2 N1 C6 115.5(5) . . ?
C6 N1 Y1 131.8(4) . . ?
C4 N2 Y1 114.0(3) . . ?
C4 N2 C22 120.1(4) . . ?
C22 N2 Y1 123.5(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 Y1 44.7(3) . . ?
N1 C2 C1 119.8(5) . . ?
N1 C2 C3 124.7(5) . . ?
C1 C2 Y1 151.4(4) . . ?
C3 C2 Y1 85.3(3) . . ?
C3 C2 C1 115.5(5) . . ?
C2 C3 H3 113.0 . . ?
C4 C3 C2 133.9(5) . . ?
C4 C3 H3 113.0 . . ?
N2 C4 C3 124.4(5) . . ?
N2 C4 C5 120.9(5) . . ?
C3 C4 C5 114.8(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 117.9(6) . . ?
C7 C6 C11 121.1(6) . . ?
C11 C6 N1 121.0(6) . . ?
C6 C7 C8 117.8(9) . . ?
C6 C7 C12 120.7(7) . . ?
C8 C7 C12 120.6(9) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.5(8) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(7) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.2(7) . . ?
C11 C10 H10 118.9 . . ?
C6 C11 C10 116.4(7) . . ?
C6 C11 C17 123.5(7) . . ?
C10 C11 C17 119.7(8) . . ?
C7 C12 H12 106.5 . . ?
C7 C12 C13 118.3(10) . . ?
C13 C12 H12 106.5 . . ?
C15 C12 C7 98.4(12) . . ?
C15 C12 H12 106.5 . . ?
C15 C12 C13 119.6(11) . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.2(11) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 105.9 . . ?
C12 C15 H15B 105.9 . . ?
C12 C15 C16 125.9(12) . . ?
H15A C15 H15B 106.2 . . ?
C16 C15 H15A 105.9 . . ?
C16 C15 H15B 105.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 113.6 . . ?
C11 C17 C18 97.3(10) . . ?
C11 C17 C20 109.2(8) . . ?
C18 C17 H17 113.6 . . ?
C20 C17 H17 113.6 . . ?
C20 C17 C18 108.4(10) . . ?
C17 C18 H18A 106.8 . . ?
C17 C18 H18B 106.8 . . ?
H18A C18 H18B 106.6 . . ?
C19 C18 C17 122.2(14) . . ?
C19 C18 H18A 106.8 . . ?
C19 C18 H18B 106.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.8 . . ?
C17 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C17 109.4(10) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 120.2(5) . . ?
C27 C22 N2 118.6(5) . . ?
C27 C22 C23 121.2(5) . . ?
C22 C23 C28 123.2(5) . . ?
C24 C23 C22 117.5(5) . . ?
C24 C23 C28 119.2(5) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(6) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.5(5) . . ?
C27 C26 H26 118.7 . . ?
C22 C27 C26 117.5(5) . . ?
C22 C27 C33 123.5(5) . . ?
C26 C27 C33 119.0(5) . . ?
C23 C28 H28 106.4 . . ?
C23 C28 C29 111.8(5) . . ?
C29 C28 H28 106.4 . . ?
C31 C28 C23 112.6(5) . . ?
C31 C28 H28 106.4 . . ?
C31 C28 C29 112.7(5) . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C30 C29 C28 116.5(6) . . ?
C30 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.0 . . ?
C28 C31 H31B 109.0 . . ?
C28 C31 C32 113.1(6) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 110.0 . . ?
C27 C33 C34 109.1(5) . . ?
C27 C33 C36 110.4(5) . . ?
C34 C33 H33 110.0 . . ?
C36 C33 H33 110.0 . . ?
C36 C33 C34 107.4(6) . . ?
C33 C34 H34A 107.6 . . ?
C33 C34 H34B 107.6 . . ?
H34A C34 H34B 107.0 . . ?
C35 C34 C33 118.8(8) . . ?
C35 C34 H34A 107.6 . . ?
C35 C34 H34B 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.5 . . ?
C33 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 C33 115.0(7) . . ?
C37 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 H38A 110.7 . . ?
O1 C38 H38B 110.7 . . ?
O1 C38 H38C 111.1 . . ?
O1 C38 H38D 111.1 . . ?
O1 C38 C39 105.3(18) . . ?
O1 C38 C39A 103(3) . . ?
H38A C38 H38B 108.8 . . ?
H38C C38 H38D 109.1 . . ?
C39 C38 H38A 110.7 . . ?
C39 C38 H38B 110.7 . . ?
C39A C38 H38C 111.1 . . ?
C39A C38 H38D 111.1 . . ?
C38 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 C38 108(4) . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
C38 C39A H39C 110.8 . . ?
C38 C39A H39D 110.8 . . ?
H39C C39A H39D 108.8 . . ?
C40A C39A C38 105(5) . . ?
C40A C39A H39C 110.8 . . ?
C40A C39A H39D 110.8 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
C39 C40 C41 105(2) . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C39A C40A H40C 111.5 . . ?
C39A C40A H40D 111.5 . . ?
C39A C40A C41 101(5) . . ?
H40C C40A H40D 109.4 . . ?
C41 C40A H40C 111.5 . . ?
C41 C40A H40D 111.5 . . ?
O1 C41 C40 106.4(13) . . ?
O1 C41 C40A 101.6(18) . . ?
O1 C41 H41A 110.4 . . ?
O1 C41 H41B 110.4 . . ?
O1 C41 H41C 111.5 . . ?
O1 C41 H41D 111.5 . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
C40A C41 H41C 111.5 . . ?
C40A C41 H41D 111.5 . . ?
H41A C41 H41B 108.6 . . ?
H41C C41 H41D 109.3 . . ?
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
I1 Y1 2.9238(7) . ?
I2 Y1 2.9469(7) . ?
Y1 O1 2.373(4) . ?
Y1 N1 2.275(5) . ?
Y1 N2 2.268(4) . ?
Y1 C2 3.025(6) . ?
O1 C38 1.446(9) . ?
O1 C41 1.459(8) . ?
N1 C2 1.348(7) . ?
N1 C6 1.435(7) . ?
N2 C4 1.347(7) . ?
N2 C22 1.440(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.509(8) . ?
C2 C3 1.402(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(7) . ?
C4 C5 1.497(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.391(11) . ?
C6 C11 1.398(9) . ?
C7 C8 1.398(10) . ?
C7 C12 1.514(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.337(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.340(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.428(9) . ?
C11 C17 1.598(15) . ?
C12 H12 1.0000 . ?
C12 C13 1.616(18) . ?
C12 C15 1.391(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.434(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.418(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.849(19) . ?
C17 C20 1.64(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.141(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.481(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.424(8) . ?
C22 C27 1.395(8) . ?
C23 C24 1.392(8) . ?
C23 C28 1.529(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(8) . ?
C27 C33 1.519(8) . ?
C28 H28 1.0000 . ?
C28 C29 1.557(9) . ?
C28 C31 1.512(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.512(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.516(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.567(11) . ?
C33 C36 1.527(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.403(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.519(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C39 1.48(2) . ?
C38 C39A 1.48(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.47(6) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.47(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.502(16) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41 1.494(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 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
Y1 O1 C38 C39 -168(6) . . . . ?
Y1 O1 C38 C39A -156(8) . . . . ?
Y1 O1 C41 C40 152.6(16) . . . . ?
Y1 O1 C41 C40A -179(2) . . . . ?
Y1 N1 C2 C1 149.3(5) . . . . ?
Y1 N1 C2 C3 -32.6(7) . . . . ?
Y1 N1 C6 C7 120.7(7) . . . . ?
Y1 N1 C6 C11 -60.1(7) . . . . ?
Y1 N2 C4 C3 17.8(7) . . . . ?
Y1 N2 C4 C5 -162.1(4) . . . . ?
Y1 N2 C22 C23 87.9(5) . . . . ?
Y1 N2 C22 C27 -90.5(5) . . . . ?
Y1 C2 C3 C4 -31.7(7) . . . . ?
O1 C38 C39 C40 21(9) . . . . ?
O1 C38 C39A C40A -28(12) . . . . ?
N1 C2 C3 C4 -9.4(11) . . . . ?
N1 C6 C7 C8 175.9(7) . . . . ?
N1 C6 C7 C12 6.8(13) . . . . ?
N1 C6 C11 C10 -175.2(6) . . . . ?
N1 C6 C11 C17 11.6(11) . . . . ?
N2 C22 C23 C24 179.1(5) . . . . ?
N2 C22 C23 C28 2.1(8) . . . . ?
N2 C22 C27 C26 179.6(5) . . . . ?
N2 C22 C27 C33 -0.5(8) . . . . ?
C1 C2 C3 C4 168.8(7) . . . . ?
C2 N1 C6 C7 -77.6(8) . . . . ?
C2 N1 C6 C11 101.6(7) . . . . ?
C2 C3 C4 N2 19.3(11) . . . . ?
C2 C3 C4 C5 -160.7(7) . . . . ?
C4 N2 C22 C23 -73.3(7) . . . . ?
C4 N2 C22 C27 108.3(6) . . . . ?
C6 N1 C2 Y1 -165.5(6) . . . . ?
C6 N1 C2 C1 -16.2(8) . . . . ?
C6 N1 C2 C3 161.9(6) . . . . ?
C6 C7 C8 C9 0.5(15) . . . . ?
C6 C7 C12 C13 130.0(11) . . . . ?
C6 C7 C12 C15 -99.7(11) . . . . ?
C6 C11 C17 C18 -126.1(8) . . . . ?
C6 C11 C17 C20 121.4(10) . . . . ?
C7 C6 C11 C10 4.0(10) . . . . ?
C7 C6 C11 C17 -169.2(9) . . . . ?
C7 C8 C9 C10 1.5(14) . . . . ?
C7 C12 C13 C14 -163.9(11) . . . . ?
C7 C12 C15 C16 -70.1(15) . . . . ?
C8 C7 C12 C13 -38.9(17) . . . . ?
C8 C7 C12 C15 91.5(12) . . . . ?
C8 C9 C10 C11 -0.7(12) . . . . ?
C9 C10 C11 C6 -2.0(10) . . . . ?
C9 C10 C11 C17 171.5(9) . . . . ?
C10 C11 C17 C18 60.9(10) . . . . ?
C10 C11 C17 C20 -51.5(13) . . . . ?
C11 C6 C7 C8 -3.3(12) . . . . ?
C11 C6 C7 C12 -172.4(9) . . . . ?
C11 C17 C18 C19 140.2(17) . . . . ?
C11 C17 C20 C21 -160.8(10) . . . . ?
C12 C7 C8 C9 169.6(10) . . . . ?
C13 C12 C15 C16 59(2) . . . . ?
C15 C12 C13 C14 76.2(17) . . . . ?
C18 C17 C20 C21 94.3(13) . . . . ?
C20 C17 C18 C19 -106.7(18) . . . . ?
C22 N2 C4 C3 -179.3(5) . . . . ?
C22 N2 C4 C5 0.8(8) . . . . ?
C22 C23 C24 C25 2.2(9) . . . . ?
C22 C23 C28 C29 -106.3(6) . . . . ?
C22 C23 C28 C31 125.7(6) . . . . ?
C22 C27 C33 C34 -112.1(7) . . . . ?
C22 C27 C33 C36 130.1(7) . . . . ?
C23 C22 C27 C26 1.2(8) . . . . ?
C23 C22 C27 C33 -178.9(5) . . . . ?
C23 C24 C25 C26 -0.6(9) . . . . ?
C23 C28 C29 C30 -72.8(8) . . . . ?
C23 C28 C31 C32 -167.5(6) . . . . ?
C24 C23 C28 C29 76.7(7) . . . . ?
C24 C23 C28 C31 -51.3(7) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C25 C26 C27 C22 0.5(9) . . . . ?
C25 C26 C27 C33 -179.4(6) . . . . ?
C26 C27 C33 C34 67.9(7) . . . . ?
C26 C27 C33 C36 -50.0(8) . . . . ?
C27 C22 C23 C24 -2.5(8) . . . . ?
C27 C22 C23 C28 -179.5(5) . . . . ?
C27 C33 C34 C35 59.9(10) . . . . ?
C27 C33 C36 C37 -174.6(7) . . . . ?
C28 C23 C24 C25 179.4(6) . . . . ?
C29 C28 C31 C32 64.9(8) . . . . ?
C31 C28 C29 C30 55.2(8) . . . . ?
C34 C33 C36 C37 66.5(9) . . . . ?
C36 C33 C34 C35 179.7(8) . . . . ?
C38 O1 C41 C40 -3.7(18) . . . . ?
C38 O1 C41 C40A 24(2) . . . . ?
C38 C39 C40 C41 -23(9) . . . . ?
C38 C39A C40A C41 43(11) . . . . ?
C39 C40 C41 O1 16(6) . . . . ?
C39A C40A C41 O1 -40(7) . . . . ?
C41 O1 C38 C39 -10(6) . . . . ?
C41 O1 C38 C39A 2(8) . . . . ?
