#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:13:28 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706067.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_7706067
loop_
_publ_author_name
'Yin, Kuan'
'Hua, Linyan'
'Qu, Liye'
'Yao, Quanyou'
'Wang, Yaorong'
'Yuan, Dan'
'You, Hongpeng'
'Yao, Yingming'
_publ_section_title
;
 Heterobimetallic rare earth metal-zinc catalysts for reactions of
 epoxides and CO₂ under ambient conditions.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1453
_journal_page_last               1464
_journal_paper_doi               10.1039/d0dt03772a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C68 H104 N2 O8 Y2, 3(C7 H8)'
_chemical_formula_sum            'C89 H128 N2 O8 Y2'
_chemical_formula_weight         1531.75
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-07 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                65.375(5)
_cell_angle_beta                 80.978(5)
_cell_angle_gamma                77.304(5)
_cell_formula_units_Z            1
_cell_length_a                   9.8400(16)
_cell_length_b                   15.103(3)
_cell_length_c                   15.585(3)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.37
_cell_volume                     2048.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1021
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.366
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.7994
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0501
_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)+(0.0597P)²+2.9915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6909
_reflns_number_total             8384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03772a2.cif
_cod_data_source_block           mo_b171011fhly21_0m
_cod_depositor_comments
'Adding full bibliography for 7706065--7706075.cif.'
_cod_original_cell_volume        2048.4(6)
_cod_database_code               7706067
_shelx_shelxl_version_number     2016/4
_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   0.799
_shelx_estimated_absorpt_t_min   0.668
_exptl_absorpt_special_details   none
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48-C44
 1.51 with sigma of 0.02
 C44-C48
 1.7 with sigma of 0.02
 C48-C43 \\sim C48-C45
 with sigma of 0.02
3. Restrained planarity
 C42, C43, C44, C45, C46, C47, C48
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C42) = Uiso(C43) = Uiso(C44) = Uiso(C45) = Uiso(C46) = Uiso(C47) =
Uiso(C48)
5. Others
 Fixed Sof: C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) C45(0.5) H45(0.5)
 C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H,HA), C2(HB,HC), C3(HD,HE), C4(HF,HG), C11(HJ,HK), C26(H5AA,H6AA)
6.b Aromatic/amide H refined with riding coordinates:
 C7(HH), C9(HI), C22(H3AA), C24(H4AA), C36(H5CA), C37(H6CA), C38(H7CA),
 C39(H8CA), C40(H9CA), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47)
6.c Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C46,C47)
6.d Idealised Me refined as rotating group:
 C13(HL,HM,HN), C14(HO,HP,HQ), C15(HR,HS,HT), C17(HU,HV,HW), C18(HX,HY,HZ),
 C19(H0AA,H1AA,H2AA), C28(H7AA,H8AA,H9AA), C29(H0BA,H1BA,H2BA), C30(H3BA,H4BA,
 H5BA), C32(H6BA,H7BA,H8BA), C33(H9BA,H0CA,H1CA), C34(H2CA,H3CA,H4CA), C41(H0DA,
 H1DA,H2DA), C48(H48A,H48B,H48C)
;
_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
Y1 Y 0.61531(3) 0.09260(2) 0.47632(2) 0.01391(10) Uani 1 1 d . . . . .
N1 N 0.8024(3) 0.20322(18) 0.41351(18) 0.0155(5) Uani 1 1 d . . . . .
O1 O 0.7126(2) 0.05774(16) 0.60267(16) 0.0196(5) Uani 1 1 d . . . . .
O2 O 0.4999(2) 0.23779(16) 0.40821(16) 0.0208(5) Uani 1 1 d . . . . .
O3 O 0.7877(2) 0.05597(16) 0.36451(16) 0.0200(5) Uani 1 1 d . . . . .
O4 O 0.5894(2) -0.04361(15) 0.45566(16) 0.0170(5) Uani 1 1 d . . . . .
C1 C 0.8568(3) 0.2102(2) 0.3179(2) 0.0179(7) Uani 1 1 d . . . . .
H H 0.938840 0.244087 0.298143 0.021 Uiso 1 1 calc R . . . .
HA H 0.784344 0.250690 0.273013 0.021 Uiso 1 1 calc R . . . .
C2 C 0.8987(3) 0.1104(2) 0.3131(2) 0.0188(7) Uani 1 1 d . . . . .
HB H 0.909999 0.117249 0.246509 0.023 Uiso 1 1 calc R . . . .
HC H 0.988153 0.076081 0.342412 0.023 Uiso 1 1 calc R . . . .
C3 C 0.7764(3) -0.0218(2) 0.3361(2) 0.0193(7) Uani 1 1 d . . . . .
HD H 0.869905 -0.053368 0.319105 0.023 Uiso 1 1 calc R . . . .
HE H 0.719240 0.004840 0.280945 0.023 Uiso 1 1 calc R . . . .
C4 C 0.7068(3) -0.0947(2) 0.4209(2) 0.0193(7) Uani 1 1 d . . . . .
HF H 0.677556 -0.142926 0.402913 0.023 Uiso 1 1 calc R . . . .
HG H 0.773382 -0.131435 0.470750 0.023 Uiso 1 1 calc R . . . .
C5 C 0.7838(3) 0.1009(2) 0.6371(2) 0.0176(7) Uani 1 1 d . . . . .
C6 C 0.7647(3) 0.0910(2) 0.7326(2) 0.0177(7) Uani 1 1 d . . . . .
C7 C 0.8392(3) 0.1439(2) 0.7583(2) 0.0189(7) Uani 1 1 d . . . . .
HH H 0.827207 0.137416 0.822176 0.023 Uiso 1 1 calc R . . . .
C8 C 0.9302(3) 0.2057(2) 0.6962(2) 0.0187(7) Uani 1 1 d . . . . .
C9 C 0.9498(3) 0.2111(2) 0.6044(2) 0.0176(7) Uani 1 1 d . . . . .
HI H 1.011367 0.252117 0.560289 0.021 Uiso 1 1 calc R . . . .
C10 C 0.8818(3) 0.1581(2) 0.5751(2) 0.0165(6) Uani 1 1 d . . . . .
C11 C 0.9184(3) 0.1570(2) 0.4783(2) 0.0177(7) Uani 1 1 d . . . . .
HJ H 0.998380 0.192143 0.448496 0.021 Uiso 1 1 calc R . . . .
HK H 0.949180 0.087602 0.485226 0.021 Uiso 1 1 calc R . . . .
C12 C 0.6655(4) 0.0257(2) 0.8051(2) 0.0215(7) Uani 1 1 d . . . . .
C13 C 0.5151(4) 0.0699(3) 0.7770(3) 0.0334(9) Uani 1 1 d . . . . .
HL H 0.507281 0.072930 0.713918 0.050 Uiso 1 1 calc GR . . . .
HM H 0.490850 0.136712 0.776277 0.050 Uiso 1 1 calc GR . . . .
HN H 0.451218 0.028306 0.822951 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.7034(4) -0.0789(3) 0.8077(3) 0.0320(9) Uani 1 1 d . . . . .
HO H 0.695389 -0.076862 0.745033 0.048 Uiso 1 1 calc GR . . . .
HP H 0.639543 -0.120152 0.854183 0.048 Uiso 1 1 calc GR . . . .
HQ H 0.799512 -0.106818 0.825697 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.6718(4) 0.0179(3) 0.9058(2) 0.0270(8) Uani 1 1 d . . . . .
HR H 0.607977 -0.025496 0.949287 0.041 Uiso 1 1 calc GR . . . .
HS H 0.644103 0.083742 0.907085 0.041 Uiso 1 1 calc GR . . . .
HT H 0.767274 -0.009617 0.925232 0.041 Uiso 1 1 calc GR . . . .
C16 C 1.0091(3) 0.2598(2) 0.7323(2) 0.0211(7) Uani 1 1 d . . . . .
C17 C 1.1170(4) 0.1830(3) 0.7992(3) 0.0288(8) Uani 1 1 d . . . . .
HU H 1.165258 0.216074 0.824588 0.043 Uiso 1 1 calc GR . . . .
HV H 1.185117 0.149859 0.764290 0.043 Uiso 1 1 calc GR . . . .
HW H 1.069441 0.133929 0.851429 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.9069(4) 0.3140(3) 0.7866(3) 0.0273(8) Uani 1 1 d . . . . .
HX H 0.958230 0.347534 0.809570 0.041 Uiso 1 1 calc GR . . . .
HY H 0.859792 0.266252 0.840445 0.041 Uiso 1 1 calc GR . . . .
HZ H 0.837313 0.362925 0.744427 0.041 Uiso 1 1 calc GR . . . .
C19 C 1.0855(4) 0.3344(3) 0.6511(3) 0.0356(9) Uani 1 1 d . . . . .
H0AA H 1.018527 0.381850 0.605948 0.053 Uiso 1 1 calc GR . . . .
H1AA H 1.156527 0.299668 0.619070 0.053 Uiso 1 1 calc GR . . . .
H2AA H 1.130488 0.369597 0.676052 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.5181(3) 0.3267(2) 0.3421(2) 0.0182(7) Uani 1 1 d . . . . .
C21 C 0.4179(3) 0.3869(2) 0.2756(2) 0.0175(7) Uani 1 1 d . . . . .
C22 C 0.4490(3) 0.4760(2) 0.2059(2) 0.0179(7) Uani 1 1 d . . . . .
H3AA H 0.383033 0.515272 0.160307 0.021 Uiso 1 1 calc R . . . .
C23 C 0.5731(3) 0.5106(2) 0.1996(2) 0.0186(7) Uani 1 1 d . . . . .
C24 C 0.6660(3) 0.4525(2) 0.2680(2) 0.0187(7) Uani 1 1 d . . . . .
H4AA H 0.749531 0.474789 0.266961 0.022 Uiso 1 1 calc R . . . .
C25 C 0.6403(3) 0.3623(2) 0.3383(2) 0.0182(7) Uani 1 1 d . . . . .
C26 C 0.7433(3) 0.3033(2) 0.4120(2) 0.0177(7) Uani 1 1 d . . . . .
H5AA H 0.820680 0.340187 0.400046 0.021 Uiso 1 1 calc R . . . .
H6AA H 0.696633 0.296313 0.474993 0.021 Uiso 1 1 calc R . . . .
C27 C 0.2755(3) 0.3573(2) 0.2835(2) 0.0195(7) Uani 1 1 d . . . . .
C28 C 0.2922(4) 0.2546(2) 0.2812(3) 0.0262(8) Uani 1 1 d . . . . .
H7AA H 0.348994 0.253873 0.223833 0.039 Uiso 1 1 calc GR . . . .
H8AA H 0.199908 0.240086 0.281117 0.039 Uiso 1 1 calc GR . . . .
H9AA H 0.338188 0.204563 0.337070 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.1846(4) 0.4297(2) 0.2029(3) 0.0242(7) Uani 1 1 d . . . . .
H0BA H 0.170156 0.496132 0.202588 0.036 Uiso 1 1 calc GR . . . .
H1BA H 0.094148 0.408639 0.212274 0.036 Uiso 1 1 calc GR . . . .
H2BA H 0.231554 0.430625 0.142287 0.036 Uiso 1 1 calc GR . . . .
C30 C 0.1971(4) 0.3570(3) 0.3773(3) 0.0248(8) Uani 1 1 d . . . . .
H3BA H 0.253061 0.311251 0.430162 0.037 Uiso 1 1 calc GR . . . .
H4BA H 0.107071 0.335801 0.385041 0.037 Uiso 1 1 calc GR . . . .
H5BA H 0.181247 0.423768 0.376324 0.037 Uiso 1 1 calc GR . . . .
C31 C 0.6003(4) 0.6090(2) 0.1199(2) 0.0223(7) Uani 1 1 d . . . . .
C32 C 0.6097(4) 0.6011(3) 0.0242(2) 0.0298(8) Uani 1 1 d . . . . .
H6BA H 0.686041 0.547816 0.022189 0.045 Uiso 1 1 calc GR . . . .
H7BA H 0.627547 0.663760 -0.026763 0.045 Uiso 1 1 calc GR . . . .
H8BA H 0.521443 0.586614 0.015868 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.4799(4) 0.6927(3) 0.1218(3) 0.0340(9) Uani 1 1 d . . . . .
H9BA H 0.392778 0.679234 0.110518 0.051 Uiso 1 1 calc GR . . . .
H0CA H 0.499916 0.755583 0.072395 0.051 Uiso 1 1 calc GR . . . .
H1CA H 0.470212 0.696475 0.183809 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.7363(4) 0.6360(3) 0.1293(3) 0.0370(10) Uani 1 1 d . . . . .
H2CA H 0.731694 0.641748 0.190082 0.055 Uiso 1 1 calc GR . . . .
H3CA H 0.749840 0.699242 0.077584 0.055 Uiso 1 1 calc GR . . . .
H4CA H 0.814667 0.584361 0.126227 0.055 Uiso 1 1 calc GR . . . .
C35 C 0.8776(4) 0.2853(3) 0.0651(2) 0.0298(8) Uani 1 1 d . . . . .
C36 C 0.7384(4) 0.2802(3) 0.0953(3) 0.0349(9) Uani 1 1 d . . . . .
H5CA H 0.681311 0.331721 0.110976 0.042 Uiso 1 1 calc R . . . .
C37 C 0.6816(4) 0.2008(3) 0.1030(3) 0.0415(11) Uani 1 1 d . . . . .
H6CA H 0.585990 0.198170 0.123879 0.050 Uiso 1 1 calc R . . . .
C38 C 0.7633(5) 0.1253(3) 0.0804(3) 0.0410(10) Uani 1 1 d . . . . .
H7CA H 0.724282 0.070756 0.085927 0.049 Uiso 1 1 calc R . . . .
C39 C 0.9019(5) 0.1298(3) 0.0498(3) 0.0403(10) Uani 1 1 d . . . . .
H8CA H 0.958566 0.078535 0.033581 0.048 Uiso 1 1 calc R . . . .
C40 C 0.9584(4) 0.2093(3) 0.0426(3) 0.0326(9) Uani 1 1 d . . . . .
H9CA H 1.054160 0.211656 0.021951 0.039 Uiso 1 1 calc R . . . .
C41 C 0.9399(5) 0.3711(3) 0.0573(3) 0.0394(10) Uani 1 1 d . . . . .
H0DA H 0.931822 0.422640 -0.006838 0.059 Uiso 1 1 calc GR . . . .
H1DA H 1.038620 0.348645 0.070376 0.059 Uiso 1 1 calc GR . . . .
H2DA H 0.889780 0.397809 0.103170 0.059 Uiso 1 1 calc GR . . . .
C42 C 0.3661(12) 0.4965(8) 0.4779(9) 0.119(2) Uiso 0.5 1 d . . P A -1
H42 H 0.283770 0.474723 0.475480 0.142 Uiso 0.5 1 calc R . P A -1
C43 C 0.3913(11) 0.5897(7) 0.4150(7) 0.119(2) Uiso 0.5 1 d DG . P A -1
H43 H 0.326228 0.631683 0.369642 0.142 Uiso 0.5 1 calc R . P A -1
C44 C 0.5118(12) 0.6215(6) 0.4185(7) 0.119(2) Uiso 0.5 1 d DG . P A -1
C45 C 0.6071(11) 0.5601(8) 0.4849(8) 0.119(2) Uiso 0.5 1 d DG . P A -1
H45 H 0.689427 0.581815 0.487350 0.142 Uiso 0.5 1 calc R . P A -1
C46 C 0.5819(13) 0.4668(8) 0.5478(8) 0.119(2) Uiso 0.5 1 d G . P A -1
H46 H 0.646971 0.424854 0.593190 0.142 Uiso 0.5 1 calc R . P A -1
C47 C 0.4614(15) 0.4350(7) 0.5443(9) 0.119(2) Uiso 0.5 1 d G . P A -1
H47 H 0.444144 0.371307 0.587256 0.142 Uiso 0.5 1 calc R . P A -1
C48 C 0.5375(15) 0.7188(9) 0.3533(9) 0.119(2) Uiso 0.5 1 d D . P A -1
H48A H 0.607701 0.712794 0.303043 0.178 Uiso 0.5 1 calc GR . P A -1
H48B H 0.571782 0.750445 0.387302 0.178 Uiso 0.5 1 calc GR . P A -1
H48C H 0.450513 0.759134 0.325327 0.178 Uiso 0.5 1 calc GR . P A -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'
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
N1 Y1 Y1 166.02(6) . 2_656 ?
O1 Y1 Y1 109.06(6) . 2_656 ?
O1 Y1 N1 78.41(8) . . ?
O1 Y1 O3 108.73(8) . . ?
O1 Y1 O4 98.08(8) . 2_656 ?
O1 Y1 O4 113.45(8) . . ?
O2 Y1 Y1 108.77(6) . 2_656 ?
O2 Y1 N1 76.07(8) . . ?
O2 Y1 O1 119.00(9) . . ?
O2 Y1 O3 108.93(8) . . ?
O2 Y1 O4 87.67(8) . 2_656 ?
O2 Y1 O4 124.66(8) . . ?
O3 Y1 Y1 100.82(5) . 2_656 ?
O3 Y1 N1 65.29(8) . . ?
O4 Y1 Y1 34.44(5) 2_656 2_656 ?
O4 Y1 Y1 33.88(5) . 2_656 ?
O4 Y1 N1 132.57(8) . . ?
O4 Y1 N1 158.62(8) 2_656 . ?
O4 Y1 O3 67.50(7) . . ?
O4 Y1 O3 134.53(8) 2_656 . ?
O4 Y1 O4 68.33(9) 2_656 . ?
C1 N1 Y1 109.66(18) . . ?
C1 N1 C11 109.4(2) . . ?
C1 N1 C26 110.3(2) . . ?
C11 N1 Y1 108.07(17) . . ?
C26 N1 Y1 110.35(18) . . ?
C26 N1 C11 109.1(2) . . ?
C5 O1 Y1 138.38(19) . . ?
C20 O2 Y1 140.4(2) . . ?
C2 O3 Y1 126.44(18) . . ?
C2 O3 C3 114.2(2) . . ?
C3 O3 Y1 119.05(18) . . ?
Y1 O4 Y1 111.67(9) 2_656 . ?
C4 O4 Y1 118.20(18) . . ?
C4 O4 Y1 128.86(18) . 2_656 ?
N1 C1 H 109.2 . . ?
N1 C1 HA 109.2 . . ?
N1 C1 C2 112.2(3) . . ?
H C1 HA 107.9 . . ?
C2 C1 H 109.2 . . ?
C2 C1 HA 109.2 . . ?
O3 C2 C1 106.2(2) . . ?
O3 C2 HB 110.5 . . ?
O3 C2 HC 110.5 . . ?
C1 C2 HB 110.5 . . ?
C1 C2 HC 110.5 . . ?
HB C2 HC 108.7 . . ?
O3 C3 HD 110.7 . . ?
O3 C3 HE 110.7 . . ?
O3 C3 C4 105.1(3) . . ?
HD C3 HE 108.8 . . ?
C4 C3 HD 110.7 . . ?
C4 C3 HE 110.7 . . ?
O4 C4 C3 109.3(2) . . ?
O4 C4 HF 109.8 . . ?
O4 C4 HG 109.8 . . ?
C3 C4 HF 109.8 . . ?
C3 C4 HG 109.8 . . ?
HF C4 HG 108.3 . . ?
O1 C5 C6 122.9(3) . . ?
O1 C5 C10 118.3(3) . . ?
C10 C5 C6 118.8(3) . . ?
C5 C6 C12 121.7(3) . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 C12 121.0(3) . . ?
C6 C7 HH 117.8 . . ?
C6 C7 C8 124.3(3) . . ?
C8 C7 HH 117.8 . . ?
C7 C8 C16 120.1(3) . . ?
C9 C8 C7 116.8(3) . . ?
C9 C8 C16 123.0(3) . . ?
C8 C9 HI 119.2 . . ?
C8 C9 C10 121.7(3) . . ?
C10 C9 HI 119.2 . . ?
C5 C10 C11 119.3(3) . . ?
C9 C10 C5 120.8(3) . . ?
C9 C10 C11 119.9(3) . . ?
N1 C11 C10 114.9(3) . . ?
N1 C11 HJ 108.5 . . ?
N1 C11 HK 108.5 . . ?
C10 C11 HJ 108.5 . . ?
C10 C11 HK 108.5 . . ?
HJ C11 HK 107.5 . . ?
C6 C12 C13 109.1(3) . . ?
C6 C12 C15 112.8(3) . . ?
C14 C12 C6 109.9(3) . . ?
C14 C12 C13 109.8(3) . . ?
C14 C12 C15 107.4(3) . . ?
C15 C12 C13 107.8(3) . . ?
C12 C13 HL 109.5 . . ?
C12 C13 HM 109.5 . . ?
C12 C13 HN 109.5 . . ?
HL C13 HM 109.5 . . ?
HL C13 HN 109.5 . . ?
HM C13 HN 109.5 . . ?
C12 C14 HO 109.5 . . ?
C12 C14 HP 109.5 . . ?
C12 C14 HQ 109.5 . . ?
HO C14 HP 109.5 . . ?
HO C14 HQ 109.5 . . ?
HP C14 HQ 109.5 . . ?
C12 C15 HR 109.5 . . ?
C12 C15 HS 109.5 . . ?
C12 C15 HT 109.5 . . ?
HR C15 HS 109.5 . . ?
HR C15 HT 109.5 . . ?
HS C15 HT 109.5 . . ?
C17 C16 C8 108.7(3) . . ?
C18 C16 C8 110.2(3) . . ?
C18 C16 C17 109.0(3) . . ?
C19 C16 C8 111.6(3) . . ?
C19 C16 C17 108.5(3) . . ?
C19 C16 C18 108.8(3) . . ?
C16 C17 HU 109.5 . . ?
C16 C17 HV 109.5 . . ?
C16 C17 HW 109.5 . . ?
HU C17 HV 109.5 . . ?
HU C17 HW 109.5 . . ?
HV C17 HW 109.5 . . ?
C16 C18 HX 109.5 . . ?
C16 C18 HY 109.5 . . ?
C16 C18 HZ 109.5 . . ?
HX C18 HY 109.5 . . ?
HX C18 HZ 109.5 . . ?
HY C18 HZ 109.5 . . ?
C16 C19 H0AA 109.5 . . ?
C16 C19 H1AA 109.5 . . ?
C16 C19 H2AA 109.5 . . ?
H0AA C19 H1AA 109.5 . . ?
H0AA C19 H2AA 109.5 . . ?
H1AA C19 H2AA 109.5 . . ?
O2 C20 C21 122.4(3) . . ?
O2 C20 C25 119.1(3) . . ?
C25 C20 C21 118.5(3) . . ?
C20 C21 C27 120.7(3) . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 C27 120.7(3) . . ?
C21 C22 H3AA 118.3 . . ?
C21 C22 C23 123.3(3) . . ?
C23 C22 H3AA 118.3 . . ?
C22 C23 C31 120.1(3) . . ?
C24 C23 C22 116.9(3) . . ?
C24 C23 C31 123.0(3) . . ?
C23 C24 H4AA 119.1 . . ?
C23 C24 C25 121.8(3) . . ?
C25 C24 H4AA 119.1 . . ?
C20 C25 C26 119.7(3) . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 C26 119.5(3) . . ?
N1 C26 C25 113.5(3) . . ?
N1 C26 H5AA 108.9 . . ?
N1 C26 H6AA 108.9 . . ?
C25 C26 H5AA 108.9 . . ?
C25 C26 H6AA 108.9 . . ?
H5AA C26 H6AA 107.7 . . ?
C21 C27 C28 111.3(3) . . ?
C21 C27 C30 108.0(3) . . ?
C28 C27 C30 110.0(3) . . ?
C29 C27 C21 112.7(3) . . ?
C29 C27 C28 106.9(3) . . ?
C29 C27 C30 107.7(3) . . ?
C27 C28 H7AA 109.5 . . ?
C27 C28 H8AA 109.5 . . ?
C27 C28 H9AA 109.5 . . ?
H7AA C28 H8AA 109.5 . . ?
H7AA C28 H9AA 109.5 . . ?
H8AA C28 H9AA 109.5 . . ?
C27 C29 H0BA 109.5 . . ?
C27 C29 H1BA 109.5 . . ?
C27 C29 H2BA 109.5 . . ?
H0BA C29 H1BA 109.5 . . ?
H0BA C29 H2BA 109.5 . . ?
H1BA C29 H2BA 109.5 . . ?
C27 C30 H3BA 109.5 . . ?
C27 C30 H4BA 109.5 . . ?
C27 C30 H5BA 109.5 . . ?
H3BA C30 H4BA 109.5 . . ?
H3BA C30 H5BA 109.5 . . ?
H4BA C30 H5BA 109.5 . . ?
C23 C31 C33 110.0(3) . . ?
C32 C31 C23 109.4(3) . . ?
C32 C31 C33 108.7(3) . . ?
C34 C31 C23 111.8(3) . . ?
C34 C31 C32 108.5(3) . . ?
C34 C31 C33 108.4(3) . . ?
C31 C32 H6BA 109.5 . . ?
C31 C32 H7BA 109.5 . . ?
C31 C32 H8BA 109.5 . . ?
H6BA C32 H7BA 109.5 . . ?
H6BA C32 H8BA 109.5 . . ?
H7BA C32 H8BA 109.5 . . ?
C31 C33 H9BA 109.5 . . ?
C31 C33 H0CA 109.5 . . ?
C31 C33 H1CA 109.5 . . ?
H9BA C33 H0CA 109.5 . . ?
H9BA C33 H1CA 109.5 . . ?
H0CA C33 H1CA 109.5 . . ?
C31 C34 H2CA 109.5 . . ?
C31 C34 H3CA 109.5 . . ?
C31 C34 H4CA 109.5 . . ?
H2CA C34 H3CA 109.5 . . ?
H2CA C34 H4CA 109.5 . . ?
H3CA C34 H4CA 109.5 . . ?
C36 C35 C40 118.5(4) . . ?
C36 C35 C41 120.8(4) . . ?
C40 C35 C41 120.7(4) . . ?
C35 C36 H5CA 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C37 C36 H5CA 119.7 . . ?
C36 C37 H6CA 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H6CA 119.8 . . ?
C37 C38 H7CA 120.3 . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H7CA 120.3 . . ?
C38 C39 H8CA 120.1 . . ?
C38 C39 C40 119.9(4) . . ?
C40 C39 H8CA 120.1 . . ?
C35 C40 C39 121.1(4) . . ?
C35 C40 H9CA 119.4 . . ?
C39 C40 H9CA 119.4 . . ?
C35 C41 H0DA 109.5 . . ?
C35 C41 H1DA 109.5 . . ?
C35 C41 H2DA 109.5 . . ?
H0DA C41 H1DA 109.5 . . ?
H0DA C41 H2DA 109.5 . . ?
H1DA C41 H2DA 109.5 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C47 120.0 . . ?
C47 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C48 119.9(7) . . ?
C45 C44 C48 120.1(7) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
Y1 Y1 3.7499(8) 2_656 ?
Y1 N1 2.562(3) . ?
Y1 O1 2.139(2) . ?
Y1 O2 2.137(2) . ?
Y1 O3 2.384(2) . ?
Y1 O4 2.250(2) 2_656 ?
Y1 O4 2.282(2) . ?
N1 C1 1.470(4) . ?
N1 C11 1.495(4) . ?
N1 C26 1.487(4) . ?
O1 C5 1.346(4) . ?
O2 C20 1.338(4) . ?
O3 C2 1.443(4) . ?
O3 C3 1.447(4) . ?
O4 Y1 2.250(2) 2_656 ?
O4 C4 1.409(4) . ?
C1 H 0.9900 . ?
C1 HA 0.9900 . ?
C1 C2 1.502(4) . ?
C2 HB 0.9900 . ?
C2 HC 0.9900 . ?
C3 HD 0.9900 . ?
C3 HE 0.9900 . ?
C3 C4 1.505(4) . ?
C4 HF 0.9900 . ?
C4 HG 0.9900 . ?
C5 C6 1.419(5) . ?
C5 C10 1.410(4) . ?
C6 C7 1.397(4) . ?
C6 C12 1.533(4) . ?
C7 HH 0.9500 . ?
C7 C8 1.397(5) . ?
C8 C9 1.382(5) . ?
C8 C16 1.545(4) . ?
C9 HI 0.9500 . ?
C9 C10 1.390(4) . ?
C10 C11 1.501(4) . ?
C11 HJ 0.9900 . ?
C11 HK 0.9900 . ?
C12 C13 1.534(5) . ?
C12 C14 1.526(5) . ?
C12 C15 1.533(5) . ?
C13 HL 0.9800 . ?
C13 HM 0.9800 . ?
C13 HN 0.9800 . ?
C14 HO 0.9800 . ?
C14 HP 0.9800 . ?
C14 HQ 0.9800 . ?
C15 HR 0.9800 . ?
C15 HS 0.9800 . ?
C15 HT 0.9800 . ?
C16 C17 1.536(5) . ?
C16 C18 1.532(5) . ?
C16 C19 1.523(5) . ?
C17 HU 0.9800 . ?
C17 HV 0.9800 . ?
C17 HW 0.9800 . ?
C18 HX 0.9800 . ?
C18 HY 0.9800 . ?
C18 HZ 0.9800 . ?
C19 H0AA 0.9800 . ?
C19 H1AA 0.9800 . ?
C19 H2AA 0.9800 . ?
C20 C21 1.419(4) . ?
C20 C25 1.404(4) . ?
C21 C22 1.394(4) . ?
C21 C27 1.535(4) . ?
C22 H3AA 0.9500 . ?
C22 C23 1.405(5) . ?
C23 C24 1.383(5) . ?
C23 C31 1.534(4) . ?
C24 H4AA 0.9500 . ?
C24 C25 1.394(4) . ?
C25 C26 1.501(4) . ?
C26 H5AA 0.9900 . ?
C26 H6AA 0.9900 . ?
C27 C28 1.538(4) . ?
C27 C29 1.533(4) . ?
C27 C30 1.541(5) . ?
C28 H7AA 0.9800 . ?
C28 H8AA 0.9800 . ?
C28 H9AA 0.9800 . ?
C29 H0BA 0.9800 . ?
C29 H1BA 0.9800 . ?
C29 H2BA 0.9800 . ?
C30 H3BA 0.9800 . ?
C30 H4BA 0.9800 . ?
C30 H5BA 0.9800 . ?
C31 C32 1.533(5) . ?
C31 C33 1.537(5) . ?
C31 C34 1.526(5) . ?
C32 H6BA 0.9800 . ?
C32 H7BA 0.9800 . ?
C32 H8BA 0.9800 . ?
C33 H9BA 0.9800 . ?
C33 H0CA 0.9800 . ?
C33 H1CA 0.9800 . ?
C34 H2CA 0.9800 . ?
C34 H3CA 0.9800 . ?
C34 H4CA 0.9800 . ?
C35 C36 1.384(5) . ?
C35 C40 1.386(5) . ?
C35 C41 1.504(5) . ?
C36 H5CA 0.9500 . ?
C36 C37 1.386(6) . ?
C37 H6CA 0.9500 . ?
C37 C38 1.384(6) . ?
C38 H7CA 0.9500 . ?
C38 C39 1.379(6) . ?
C39 H8CA 0.9500 . ?
C39 C40 1.388(6) . ?
C40 H9CA 0.9500 . ?
C41 H0DA 0.9800 . ?
C41 H1DA 0.9800 . ?
C41 H2DA 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C48 1.448(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
