#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:54:10 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061154.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_7061154
loop_
_publ_author_name
'Guo, Liping'
'Guo, Changjia'
'Peng, Shuqi'
'Song, Renyuan'
_publ_section_title
;
 Synthesis, structure, and coordination chemistry of a neutral
 pyrrolyl-functionalized amidinate ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2465
_journal_page_last               2471
_journal_paper_doi               10.1039/D1NJ05548H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C43 H58 Cl2 N3 O3 Y, C4 H8 O'
_chemical_formula_sum            'C47 H66 Cl2 N3 O4 Y'
_chemical_formula_weight         896.83
_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
_audit_creation_date             2021-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.03(3)
_cell_angle_beta                 95.98(3)
_cell_angle_gamma                110.98(3)
_cell_formula_units_Z            2
_cell_length_a                   11.362(2)
_cell_length_b                   13.161(3)
_cell_length_c                   17.005(3)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.89
_cell_volume                     2350.2(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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)'
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90047
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         3.057
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1330 before and 0.0903 after correction.
The Ratio of minimum to maximum transmission is 0.7590.
The λ/2 correction factor is Not present.
;
_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    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10520
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0600
_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)+(0.0515P)²+3.2798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8742
_reflns_number_total             10520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05548h2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7061153--7061161.cif.'
_cod_original_cell_volume        2350.2(9)
_cod_database_code               7061154
_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.
;
_shelx_estimated_absorpt_t_max   0.767
_shelx_estimated_absorpt_t_min   0.748
_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
 O1A-C1A = O1A-C4A
 1.43 with sigma of 0.01
 C4A-C3A = C3A-C2A = C2A-C1A
 1.54 with sigma of 0.01
 O3-C43A = O3-C43 = O3-C40 = O3-C40A
 1.43 with sigma of 0.01
 C41-C40 = C41A-C40A = C42A-C41A = C42-C41 = C43-C42 = C43A-C42A
 1.54 with sigma of 0.01
 C2B-C1B = C3B-C2B = C4B-C3B
 1.54 with sigma of 0.01
 O1B-C4B = O1B-C1B
 1.43 with sigma of 0.01
 C43A-C41A = C42A-C40A = C40-C42 = C43-C41
 2.515 with sigma of 0.02
 C4A-C2A = C1A-C3A
 2.515 with sigma of 0.02
 C40-C43 = C43A-C40A
 2.336 with sigma of 0.02
 C1A-C4A
 2.336 with sigma of 0.02
 C4B-C2B = C3B-C1B
 2.515 with sigma of 0.02
 C1B-C4B
 2.336 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C2B \\sim C1B \\sim O1B \\sim
C3B \\sim C4B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Rigid body (RIGU) restrains
 C42, C41, C40, C43, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C43A, C42A, C41A, O3, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1A, O1A, C4A, C2A, C3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2B, C3B, O1B, C4B, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=
 Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(1)
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(O1B)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=1-FVAR(2)
 Sof(O1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C40A(H40C,H40D), C41(H41A,H41B), C41A(H41C,H41D), C42(H42A,H42B), C42A(H42C,
 H42D), C43(H43A,H43B), C43A(H43C,H43D), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C2B(H2BA,H2BB), C1B(H1BA,H1BB), C3B(H3BA,H3BB),
  C4B(H4BA,H4BB)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.09024(3) 0.55445(2) 0.73306(2) 0.03645(10) Uani 1 1 d . . . . .
Cl1 Cl 0.21942(11) 0.54450(8) 0.86512(5) 0.0645(3) Uani 1 1 d . . . . .
Cl2 Cl -0.06412(9) 0.52497(7) 0.60410(5) 0.0536(2) Uani 1 1 d . . . . .
O1 O 0.2231(2) 0.4752(2) 0.66947(15) 0.0540(6) Uani 1 1 d . . . . .
O2 O -0.0144(3) 0.34920(19) 0.72585(17) 0.0616(7) Uani 1 1 d . . . . .
O3 O -0.0855(3) 0.5155(2) 0.80912(16) 0.0648(7) Uani 1 1 d D . . . .
N3 N 0.0984(2) 0.73859(19) 0.76385(14) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.2323(2) 0.71439(19) 0.68501(14) 0.0355(5) Uani 1 1 d . . . . .
N1 N 0.4863(3) 0.8992(3) 0.70969(18) 0.0542(7) Uani 1 1 d . . . . .
C1 C 0.5187(4) 0.8758(4) 0.7858(2) 0.0606(10) Uani 1 1 d . . . . .
C2 C 0.5765(4) 0.9740(5) 0.8303(3) 0.0840(15) Uani 1 1 d . . . . .
H2 H 0.607423 0.983790 0.884045 0.101 Uiso 1 1 calc R U . . .
C3 C 0.5816(5) 1.0577(4) 0.7818(4) 0.0908(16) Uani 1 1 d . . . . .
H3 H 0.616581 1.132263 0.797889 0.109 Uiso 1 1 calc R U . . .
C4 C 0.5270(4) 1.0117(4) 0.7076(3) 0.0731(12) Uani 1 1 d . . . . .
C5 C 0.4948(4) 0.7641(4) 0.8070(2) 0.0732(12) Uani 1 1 d . . . . .
H5A H 0.406232 0.728472 0.811610 0.110 Uiso 1 1 calc R U . . .
H5B H 0.544652 0.766736 0.856794 0.110 Uiso 1 1 calc R U . . .
H5C H 0.518001 0.723997 0.766459 0.110 Uiso 1 1 calc R U . . .
C6 C 0.5109(5) 1.0652(4) 0.6351(4) 0.0953(18) Uani 1 1 d . . . . .
H6A H 0.570677 1.060212 0.600540 0.143 Uiso 1 1 calc R U . . .
H6B H 0.525697 1.140674 0.649460 0.143 Uiso 1 1 calc R U . . .
H6C H 0.425989 1.029360 0.608291 0.143 Uiso 1 1 calc R U . . .
C7 C 0.4403(3) 0.8227(3) 0.6405(2) 0.0455(7) Uani 1 1 d . . . . .
C8 C 0.5205(4) 0.8329(4) 0.5828(2) 0.0615(10) Uani 1 1 d . . . . .
H8 H 0.601236 0.887108 0.591480 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4841(4) 0.7651(4) 0.5128(2) 0.0685(12) Uani 1 1 d . . . . .
H9 H 0.540038 0.772881 0.475342 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3634(4) 0.6855(3) 0.4991(2) 0.0577(9) Uani 1 1 d . . . . .
H10 H 0.337023 0.640099 0.451764 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2823(3) 0.6737(3) 0.55578(19) 0.0456(7) Uani 1 1 d . . . . .
H11 H 0.201353 0.619895 0.545806 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3182(3) 0.7402(2) 0.62812(17) 0.0366(6) Uani 1 1 d . . . . .
C13 C 0.1745(3) 0.7799(2) 0.71005(16) 0.0326(6) Uani 1 1 d . . . . .
C14 C 0.1849(3) 0.8837(2) 0.67368(18) 0.0372(6) Uani 1 1 d . . . . .
C15 C 0.2131(4) 0.9821(3) 0.7191(2) 0.0520(8) Uani 1 1 d . . . . .
H15 H 0.229341 0.985895 0.774090 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2171(4) 1.0748(3) 0.6827(3) 0.0684(11) Uani 1 1 d . . . . .
H16 H 0.236675 1.140689 0.713530 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1926(5) 1.0702(3) 0.6017(3) 0.0717(12) Uani 1 1 d . . . . .
H17 H 0.194696 1.132685 0.577825 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1650(4) 0.9740(3) 0.5560(2) 0.0633(10) Uani 1 1 d . . . . .
H18 H 0.148676 0.971123 0.501031 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1614(3) 0.8803(3) 0.59147(19) 0.0468(8) Uani 1 1 d . . . . .
H19 H 0.143276 0.815070 0.560111 0.056 Uiso 1 1 calc R U . . .
C20 C 0.0293(3) 0.7957(2) 0.80138(18) 0.0403(7) Uani 1 1 d . . . . .
C21 C 0.0671(4) 0.8299(3) 0.8834(2) 0.0501(8) Uani 1 1 d . . . . .
C22 C -0.0007(5) 0.8826(4) 0.9219(3) 0.0714(12) Uani 1 1 d . . . . .
H22 H 0.023853 0.906660 0.975575 0.086 Uiso 1 1 calc R U . . .
C23 C -0.1025(5) 0.9001(4) 0.8827(3) 0.0773(13) Uani 1 1 d . . . . .
H23 H -0.145444 0.936380 0.909613 0.093 Uiso 1 1 calc R U . . .
C24 C -0.1406(4) 0.8641(3) 0.8043(3) 0.0653(11) Uani 1 1 d . . . . .
H24 H -0.210712 0.875115 0.778535 0.078 Uiso 1 1 calc R U . . .
C25 C -0.0769(3) 0.8110(3) 0.7614(2) 0.0477(8) Uani 1 1 d . . . . .
C26 C 0.1787(4) 0.8119(3) 0.9285(2) 0.0638(10) Uani 1 1 d . . . . .
H26 H 0.189591 0.749665 0.900221 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1603(6) 0.7846(5) 1.0142(3) 0.0969(17) Uani 1 1 d . . . . .
H27A H 0.226650 0.761103 1.036009 0.145 Uiso 1 1 calc R U . . .
H27B H 0.079269 0.727282 1.014466 0.145 Uiso 1 1 calc R U . . .
H27C H 0.163673 0.848526 1.045795 0.145 Uiso 1 1 calc R U . . .
C28 C 0.3007(5) 0.9096(5) 0.9306(3) 0.1008(18) Uani 1 1 d . . . . .
H28A H 0.289238 0.973993 0.951775 0.151 Uiso 1 1 calc R U . . .
H28B H 0.322700 0.918774 0.877763 0.151 Uiso 1 1 calc R U . . .
H28C H 0.367743 0.898055 0.963690 0.151 Uiso 1 1 calc R U . . .
C29 C -0.1278(3) 0.7721(3) 0.6748(2) 0.0530(8) Uani 1 1 d . . . . .
H29 H -0.070803 0.740869 0.652393 0.064 Uiso 1 1 calc R U . . .
C30 C -0.2608(4) 0.6837(4) 0.6655(3) 0.0814(14) Uani 1 1 d . . . . .
H30A H -0.259292 0.624751 0.695989 0.122 Uiso 1 1 calc R U . . .
H30B H -0.287475 0.656677 0.610475 0.122 Uiso 1 1 calc R U . . .
H30C H -0.319264 0.714082 0.684083 0.122 Uiso 1 1 calc R U . . .
C31 C -0.1313(4) 0.8672(4) 0.6277(3) 0.0748(12) Uani 1 1 d . . . . .
H31A H -0.152960 0.842450 0.572096 0.112 Uiso 1 1 calc R U . . .
H31B H -0.049262 0.925056 0.636501 0.112 Uiso 1 1 calc R U . . .
H31C H -0.193813 0.893684 0.644880 0.112 Uiso 1 1 calc R U . . .
C32 C 0.3534(5) 0.4928(6) 0.6967(4) 0.1011(19) Uani 1 1 d . . . . .
H32A H 0.361297 0.474873 0.751085 0.121 Uiso 1 1 calc R U . . .
H32B H 0.405775 0.569142 0.695251 0.121 Uiso 1 1 calc R U . . .
C33 C 0.3957(6) 0.4248(6) 0.6461(4) 0.116(2) Uani 1 1 d . . . . .
H33A H 0.390905 0.358182 0.669818 0.139 Uiso 1 1 calc R U . . .
H33B H 0.482418 0.463338 0.636467 0.139 Uiso 1 1 calc R U . . .
C34 C 0.3046(6) 0.3998(5) 0.5703(3) 0.0974(18) Uani 1 1 d . . . . .
H34A H 0.334837 0.455416 0.534186 0.117 Uiso 1 1 calc R U . . .
H34B H 0.292746 0.329069 0.543811 0.117 Uiso 1 1 calc R U . . .
C35 C 0.1838(5) 0.4001(4) 0.5981(2) 0.0700(12) Uani 1 1 d . . . . .
H35A H 0.135385 0.424504 0.558079 0.084 Uiso 1 1 calc R U . . .
H35B H 0.131657 0.327448 0.609572 0.084 Uiso 1 1 calc R U . . .
C36 C 0.0270(7) 0.2873(4) 0.7819(4) 0.111(2) Uani 1 1 d . . . . .
H36A H 0.018473 0.310828 0.835313 0.133 Uiso 1 1 calc R U . . .
H36B H 0.115632 0.298497 0.779511 0.133 Uiso 1 1 calc R U . . .
C37 C -0.0524(6) 0.1710(4) 0.7618(4) 0.0996(18) Uani 1 1 d . . . . .
H37A H -0.118557 0.147653 0.795917 0.119 Uiso 1 1 calc R U . . .
H37B H -0.001359 0.125799 0.767085 0.119 Uiso 1 1 calc R U . . .
C38 C -0.1080(5) 0.1644(4) 0.6781(4) 0.0949(17) Uani 1 1 d . . . . .
H38A H -0.191769 0.107252 0.667634 0.114 Uiso 1 1 calc R U . . .
H38B H -0.054102 0.149350 0.642058 0.114 Uiso 1 1 calc R U . . .
C39 C -0.1159(5) 0.2738(4) 0.6685(4) 0.0937(17) Uani 1 1 d . . . . .
H39A H -0.103755 0.293427 0.614902 0.112 Uiso 1 1 calc R U . . .
H39B H -0.197925 0.274050 0.679329 0.112 Uiso 1 1 calc R U . . .
C40 C -0.0759(7) 0.5392(8) 0.8934(3) 0.090(2) Uani 0.762(13) 1 d D . P A 1
H40A H -0.008887 0.609335 0.910778 0.108 Uiso 0.762(13) 1 calc R U P A 1
H40B H -0.056255 0.483384 0.920968 0.108 Uiso 0.762(13) 1 calc R U P A 1
C40A C -0.082(2) 0.471(3) 0.8846(12) 0.095(8) Uani 0.238(13) 1 d D . P A 2
H40C H -0.005092 0.513901 0.919676 0.114 Uiso 0.238(13) 1 calc R U P A 2
H40D H -0.086527 0.395799 0.877747 0.114 Uiso 0.238(13) 1 calc R U P A 2
C41 C -0.2003(9) 0.5414(12) 0.9111(7) 0.140(5) Uani 0.762(13) 1 d D . P A 1
H41A H -0.196924 0.616007 0.918545 0.168 Uiso 0.762(13) 1 calc R U P A 1
H41B H -0.223927 0.505967 0.958745 0.168 Uiso 0.762(13) 1 calc R U P A 1
C41A C -0.201(3) 0.477(3) 0.9173(15) 0.124(13) Uani 0.238(13) 1 d D . P A 2
H41C H -0.178567 0.513252 0.970896 0.149 Uiso 0.238(13) 1 calc R U P A 2
H41D H -0.263955 0.404648 0.917770 0.149 Uiso 0.238(13) 1 calc R U P A 2
C42 C -0.2966(8) 0.4781(13) 0.8375(6) 0.151(5) Uani 0.762(13) 1 d D . P A 1
H42A H -0.361188 0.413363 0.852275 0.181 Uiso 0.762(13) 1 calc R U P A 1
H42B H -0.337751 0.523968 0.813372 0.181 Uiso 0.762(13) 1 calc R U P A 1
C42A C -0.251(3) 0.545(2) 0.8597(13) 0.085(7) Uani 0.238(13) 1 d D . P A 2
H42C H -0.343460 0.518204 0.852414 0.102 Uiso 0.238(13) 1 calc R U P A 2
H42D H -0.218362 0.621808 0.879149 0.102 Uiso 0.238(13) 1 calc R U P A 2
C43 C -0.2181(5) 0.4469(9) 0.7809(4) 0.097(3) Uani 0.762(13) 1 d D . P A 1
H43A H -0.230494 0.370125 0.781432 0.117 Uiso 0.762(13) 1 calc R U P A 1
H43B H -0.241959 0.460474 0.727129 0.117 Uiso 0.762(13) 1 calc R U P A 1
C43A C -0.2005(14) 0.526(2) 0.7824(8) 0.073(5) Uani 0.238(13) 1 d D . P A 2
H43C H -0.258434 0.460653 0.750745 0.088 Uiso 0.238(13) 1 calc R U P A 2
H43D H -0.187071 0.588178 0.751166 0.088 Uiso 0.238(13) 1 calc R U P A 2
O1A O 0.400(2) 0.2940(17) 0.8627(11) 0.186(4) Uani 0.393(7) 1 d D U P B 1
C1A C 0.394(2) 0.3809(15) 0.9147(12) 0.185(4) Uani 0.393(7) 1 d D U P B 1
H1AA H 0.308947 0.377647 0.919592 0.222 Uiso 0.393(7) 1 calc R U P B 1
H1AB H 0.448425 0.453217 0.903652 0.222 Uiso 0.393(7) 1 calc R U P B 1
C2A C 0.453(2) 0.3350(19) 0.9824(13) 0.184(4) Uani 0.393(7) 1 d D U P B 1
H2AA H 0.457080 0.374053 1.033247 0.221 Uiso 0.393(7) 1 calc R U P B 1
H2AB H 0.537024 0.337970 0.974363 0.221 Uiso 0.393(7) 1 calc R U P B 1
C3A C 0.357(3) 0.2142(18) 0.9767(13) 0.192(4) Uani 0.393(7) 1 d D U P B 1
H3AA H 0.398586 0.165042 0.993568 0.230 Uiso 0.393(7) 1 calc R U P B 1
H3AB H 0.288037 0.207575 1.008071 0.230 Uiso 0.393(7) 1 calc R U P B 1
C4A C 0.308(3) 0.1924(16) 0.8867(13) 0.191(4) Uani 0.393(7) 1 d D U P B 1
H4AA H 0.316723 0.127336 0.862762 0.229 Uiso 0.393(7) 1 calc R U P B 1
H4AB H 0.220651 0.187818 0.875262 0.229 Uiso 0.393(7) 1 calc R U P B 1
C2B C 0.4651(16) 0.2542(17) 0.9591(8) 0.185(4) Uani 0.607(7) 1 d D U P B 2
H2BA H 0.552781 0.304730 0.968604 0.222 Uiso 0.607(7) 1 calc R U P B 2
H2BB H 0.457500 0.189022 0.985505 0.222 Uiso 0.607(7) 1 calc R U P B 2
C1B C 0.4187(16) 0.2269(19) 0.8719(8) 0.188(4) Uani 0.607(7) 1 d D U P B 2
H1BA H 0.484301 0.267125 0.840927 0.225 Uiso 0.607(7) 1 calc R U P B 2
H1BB H 0.395369 0.149265 0.857203 0.225 Uiso 0.607(7) 1 calc R U P B 2
O1B O 0.3069(14) 0.2586(13) 0.8577(7) 0.190(3) Uani 0.607(7) 1 d D U P B 2
C3B C 0.3711(16) 0.3092(15) 0.9869(9) 0.186(4) Uani 0.607(7) 1 d D U P B 2
H3BA H 0.357669 0.297958 1.041640 0.223 Uiso 0.607(7) 1 calc R U P B 2
H3BB H 0.402838 0.387007 0.981176 0.223 Uiso 0.607(7) 1 calc R U P B 2
C4B C 0.2491(13) 0.2486(16) 0.9298(8) 0.190(4) Uani 0.607(7) 1 d D U P B 2
H4BA H 0.208870 0.172986 0.940287 0.228 Uiso 0.607(7) 1 calc R U P B 2
H4BB H 0.188495 0.285054 0.929991 0.228 Uiso 0.607(7) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
Cl2 Y1 Cl1 168.82(3) . . ?
O1 Y1 Cl1 85.70(7) . . ?
O1 Y1 Cl2 92.86(7) . . ?
O1 Y1 O2 71.95(9) . . ?
O2 Y1 Cl1 87.24(8) . . ?
O2 Y1 Cl2 81.78(8) . . ?
O3 Y1 Cl1 84.88(8) . . ?
O3 Y1 Cl2 89.89(8) . . ?
O3 Y1 O1 144.15(9) . . ?
O3 Y1 O2 73.11(10) . . ?
O3 Y1 N3 80.65(9) . . ?
N3 Y1 Cl1 96.06(7) . . ?
N3 Y1 Cl2 92.83(7) . . ?
N3 Y1 O1 134.78(9) . . ?
N3 Y1 O2 153.17(9) . . ?
N2 Y1 Cl1 101.92(7) . . ?
N2 Y1 Cl2 88.73(7) . . ?
N2 Y1 O1 80.31(9) . . ?
N2 Y1 O2 150.07(9) . . ?
N2 Y1 O3 135.51(9) . . ?
N2 Y1 N3 55.02(8) . . ?
C32 O1 Y1 126.1(3) . . ?
C32 O1 C35 108.0(3) . . ?
C35 O1 Y1 125.8(2) . . ?
C36 O2 Y1 121.5(3) . . ?
C36 O2 C39 108.5(3) . . ?
C39 O2 Y1 129.9(3) . . ?
C40 O3 Y1 125.8(3) . . ?
C40 O3 C43 107.2(4) . . ?
C40A O3 Y1 121.3(7) . . ?
C43 O3 Y1 126.1(3) . . ?
C43A O3 Y1 123.8(6) . . ?
C43A O3 C40A 114.8(9) . . ?
C13 N3 Y1 93.80(17) . . ?
C13 N3 C20 123.4(2) . . ?
C20 N3 Y1 140.28(19) . . ?
C12 N2 Y1 138.10(19) . . ?
C13 N2 Y1 94.76(17) . . ?
C13 N2 C12 124.0(2) . . ?
C1 N1 C7 125.9(3) . . ?
C4 N1 C1 109.4(3) . . ?
C4 N1 C7 123.7(3) . . ?
N1 C1 C5 123.1(4) . . ?
C2 C1 N1 106.2(4) . . ?
C2 C1 C5 130.6(4) . . ?
C1 C2 H2 125.5 . . ?
C1 C2 C3 108.9(5) . . ?
C3 C2 H2 125.5 . . ?
C2 C3 H3 125.8 . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C6 123.7(4) . . ?
C3 C4 N1 107.1(4) . . ?
C3 C4 C6 129.2(5) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 117.4(3) . . ?
C8 C7 C12 119.4(3) . . ?
C12 C7 N1 123.2(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.1(3) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 N2 125.0(3) . . ?
C11 C12 N2 117.4(3) . . ?
C11 C12 C7 117.5(3) . . ?
N3 C13 N2 113.3(2) . . ?
N3 C13 C14 124.0(3) . . ?
N2 C13 C14 122.4(3) . . ?
C15 C14 C13 122.5(3) . . ?
C15 C14 C19 118.8(3) . . ?
C19 C14 C13 118.7(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 N3 116.8(3) . . ?
C25 C20 N3 122.7(3) . . ?
C25 C20 C21 120.3(3) . . ?
C20 C21 C26 121.6(3) . . ?
C22 C21 C20 118.1(4) . . ?
C22 C21 C26 120.4(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.8(4) . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C29 123.9(3) . . ?
C24 C25 C20 118.2(3) . . ?
C24 C25 C29 117.9(4) . . ?
C21 C26 H26 107.5 . . ?
C21 C26 C27 113.9(4) . . ?
C21 C26 C28 111.8(4) . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C28 C26 C27 108.3(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 108.2 . . ?
C25 C29 C30 111.5(3) . . ?
C25 C29 C31 111.1(3) . . ?
C30 C29 H29 108.2 . . ?
C30 C29 C31 109.3(4) . . ?
C31 C29 H29 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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
O1 C32 C33 109.2(5) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
C32 C33 C34 104.0(5) . . ?
H33A C33 H33B 109.0 . . ?
C34 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C33 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
C35 C34 C33 103.3(4) . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
O1 C35 C34 105.4(4) . . ?
O1 C35 H35A 110.7 . . ?
O1 C35 H35B 110.7 . . ?
C34 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
O2 C36 H36A 110.0 . . ?
O2 C36 H36B 110.0 . . ?
O2 C36 C37 108.3(5) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C36 C37 C38 104.4(4) . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C37 C38 C39 104.9(4) . . ?
H38A C38 H38B 108.8 . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
O2 C39 C38 105.2(4) . . ?
O2 C39 H39A 110.7 . . ?
O2 C39 H39B 110.7 . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
O3 C40 H40A 110.2 . . ?
O3 C40 H40B 110.2 . . ?
O3 C40 C41 107.6(6) . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 H40A 110.2 . . ?
C41 C40 H40B 110.2 . . ?
O3 C40A H40C 111.1 . . ?
O3 C40A H40D 111.1 . . ?
O3 C40A C41A 103.4(9) . . ?
H40C C40A H40D 109.0 . . ?
C41A C40A H40C 111.1 . . ?
C41A C40A H40D 111.1 . . ?
C40 C41 H41A 110.7 . . ?
C40 C41 H41B 110.7 . . ?
C40 C41 C42 105.1(6) . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
C40A C41A H41C 110.7 . . ?
C40A C41A H41D 110.7 . . ?
C40A C41A C42A 105.2(10) . . ?
H41C C41A H41D 108.8 . . ?
C42A C41A H41C 110.7 . . ?
C42A C41A H41D 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C43 C42 C41 105.2(6) . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C41A C42A H42C 111.2 . . ?
C41A C42A H42D 111.2 . . ?
H42C C42A H42D 109.1 . . ?
C43A C42A C41A 102.9(10) . . ?
C43A C42A H42C 111.2 . . ?
C43A C42A H42D 111.2 . . ?
O3 C43 C42 105.9(6) . . ?
O3 C43 H43A 110.6 . . ?
O3 C43 H43B 110.6 . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
H43A C43 H43B 108.7 . . ?
O3 C43A C42A 103.1(10) . . ?
O3 C43A H43C 111.2 . . ?
O3 C43A H43D 111.2 . . ?
C42A C43A H43C 111.2 . . ?
C42A C43A H43D 111.2 . . ?
H43C C43A H43D 109.1 . . ?
C1A O1A C4A 105.8(12) . . ?
O1A C1A H1AA 114.1 . . ?
O1A C1A H1AB 114.1 . . ?
O1A C1A C2A 87.6(15) . . ?
H1AA C1A H1AB 111.2 . . ?
C2A C1A H1AA 114.1 . . ?
C2A C1A H1AB 114.1 . . ?
C1A C2A H2AA 111.3 . . ?
C1A C2A H2AB 111.3 . . ?
C1A C2A C3A 102.1(10) . . ?
H2AA C2A H2AB 109.2 . . ?
C3A C2A H2AA 111.3 . . ?
C3A C2A H2AB 111.3 . . ?
C2A C3A H3AA 111.5 . . ?
C2A C3A H3AB 111.5 . . ?
H3AA C3A H3AB 109.3 . . ?
C4A C3A C2A 101.2(10) . . ?
C4A C3A H3AA 111.5 . . ?
C4A C3A H3AB 111.5 . . ?
O1A C4A C3A 97.0(13) . . ?
O1A C4A H4AA 112.4 . . ?
O1A C4A H4AB 112.4 . . ?
C3A C4A H4AA 112.4 . . ?
C3A C4A H4AB 112.4 . . ?
H4AA C4A H4AB 109.9 . . ?
H2BA C2B H2BB 109.3 . . ?
C1B C2B H2BA 111.5 . . ?
C1B C2B H2BB 111.5 . . ?
C1B C2B C3B 101.5(8) . . ?
C3B C2B H2BA 111.5 . . ?
C3B C2B H2BB 111.5 . . ?
C2B C1B H1BA 110.5 . . ?
C2B C1B H1BB 110.5 . . ?
H1BA C1B H1BB 108.7 . . ?
O1B C1B C2B 106.0(9) . . ?
O1B C1B H1BA 110.5 . . ?
O1B C1B H1BB 110.5 . . ?
C4B O1B C1B 107.6(10) . . ?
C2B C3B H3BA 111.3 . . ?
C2B C3B H3BB 111.3 . . ?
H3BA C3B H3BB 109.2 . . ?
C4B C3B C2B 102.3(9) . . ?
C4B C3B H3BA 111.3 . . ?
C4B C3B H3BB 111.3 . . ?
O1B C4B C3B 97.0(10) . . ?
O1B C4B H4BA 112.4 . . ?
O1B C4B H4BB 112.4 . . ?
C3B C4B H4BA 112.4 . . ?
C3B C4B H4BB 112.4 . . ?
H4BA C4B H4BB 109.9 . . ?
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 Cl1 2.5876(12) . ?
Y1 Cl2 2.5801(12) . ?
Y1 O1 2.425(2) . ?
Y1 O2 2.522(3) . ?
Y1 O3 2.408(3) . ?
Y1 N3 2.419(2) . ?
Y1 N2 2.393(3) . ?
O1 C32 1.435(6) . ?
O1 C35 1.447(4) . ?
O2 C36 1.433(5) . ?
O2 C39 1.453(5) . ?
O3 C40 1.435(6) . ?
O3 C40A 1.443(9) . ?
O3 C43 1.465(6) . ?
O3 C43A 1.397(9) . ?
N3 C13 1.327(4) . ?
N3 C20 1.436(4) . ?
N2 C12 1.413(4) . ?
N2 C13 1.334(4) . ?
N1 C1 1.389(5) . ?
N1 C4 1.388(5) . ?
N1 C7 1.429(5) . ?
C1 C2 1.364(6) . ?
C1 C5 1.468(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(7) . ?
C4 C6 1.477(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.387(5) . ?
C7 C12 1.409(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.405(4) . ?
C13 C14 1.501(4) . ?
C14 C15 1.386(5) . ?
C14 C19 1.391(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.415(4) . ?
C20 C25 1.406(5) . ?
C21 C22 1.394(5) . ?
C21 C26 1.511(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(5) . ?
C25 C29 1.515(5) . ?
C26 H26 0.9800 . ?
C26 C27 1.537(6) . ?
C26 C28 1.512(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.528(6) . ?
C29 C31 1.531(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.444(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.509(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.500(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.471(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.481(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.490(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.485(8) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.537(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.552(9) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.558(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.513(8) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.531(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
O1A C1A 1.429(10) . ?
O1A C4A 1.479(10) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.526(10) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.564(10) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.548(10) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C1B 1.500(9) . ?
C2B C3B 1.585(9) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B O1B 1.474(9) . ?
O1B C4B 1.440(9) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.532(10) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
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 C32 C33 175.5(4) . . . . ?
Y1 O1 C35 C34 164.5(3) . . . . ?
Y1 O2 C36 C37 180.0(4) . . . . ?
Y1 O2 C39 C38 161.7(3) . . . . ?
Y1 O3 C40 C41 159.2(7) . . . . ?
Y1 O3 C40A C41A 171.1(18) . . . . ?
Y1 O3 C43 C42 -161.0(6) . . . . ?
Y1 O3 C43A C42A -154.9(12) . . . . ?
Y1 N3 C13 N2 -16.9(2) . . . . ?
Y1 N3 C13 C14 156.7(2) . . . . ?
Y1 N3 C20 C21 91.7(4) . . . . ?
Y1 N3 C20 C25 -83.8(4) . . . . ?
Y1 N2 C12 C7 -136.9(3) . . . . ?
Y1 N2 C12 C11 38.5(4) . . . . ?
Y1 N2 C13 N3 17.1(2) . . . . ?
Y1 N2 C13 C14 -156.6(2) . . . . ?
O1 C32 C33 C34 21.6(8) . . . . ?
O2 C36 C37 C38 19.4(7) . . . . ?
O3 C40 C41 C42 19.6(13) . . . . ?
O3 C40A C41A C42A -9(3) . . . . ?
N3 C13 C14 C15 54.9(4) . . . . ?
N3 C13 C14 C19 -123.1(3) . . . . ?
N3 C20 C21 C22 -178.1(3) . . . . ?
N3 C20 C21 C26 2.7(5) . . . . ?
N3 C20 C25 C24 177.5(3) . . . . ?
N3 C20 C25 C29 -1.7(5) . . . . ?
N2 C13 C14 C15 -132.1(3) . . . . ?
N2 C13 C14 C19 50.0(4) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
N1 C7 C8 C9 -178.3(4) . . . . ?
N1 C7 C12 N2 -7.6(5) . . . . ?
N1 C7 C12 C11 177.0(3) . . . . ?
C1 N1 C4 C3 -1.3(5) . . . . ?
C1 N1 C4 C6 178.4(4) . . . . ?
C1 N1 C7 C8 -110.4(4) . . . . ?
C1 N1 C7 C12 70.7(5) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 N1 0.7(6) . . . . ?
C2 C3 C4 C6 -178.9(5) . . . . ?
C4 N1 C1 C2 1.3(5) . . . . ?
C4 N1 C1 C5 -176.8(4) . . . . ?
C4 N1 C7 C8 57.2(5) . . . . ?
C4 N1 C7 C12 -121.6(4) . . . . ?
C5 C1 C2 C3 177.1(5) . . . . ?
C7 N1 C1 C2 170.5(4) . . . . ?
C7 N1 C1 C5 -7.7(6) . . . . ?
C7 N1 C4 C3 -170.7(4) . . . . ?
C7 N1 C4 C6 8.9(7) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C8 C7 C12 N2 173.6(3) . . . . ?
C8 C7 C12 C11 -1.8(5) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 N2 -174.1(3) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
C12 N2 C13 N3 -179.8(3) . . . . ?
C12 N2 C13 C14 6.5(4) . . . . ?
C12 C7 C8 C9 0.6(6) . . . . ?
C13 N3 C20 C21 -111.8(3) . . . . ?
C13 N3 C20 C25 72.7(4) . . . . ?
C13 N2 C12 C7 68.8(4) . . . . ?
C13 N2 C12 C11 -115.8(3) . . . . ?
C13 C14 C15 C16 -177.7(3) . . . . ?
C13 C14 C19 C18 177.4(3) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C14 C19 C18 -0.7(5) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C18 C19 C14 0.5(6) . . . . ?
C19 C14 C15 C16 0.3(5) . . . . ?
C20 N3 C13 N2 177.9(3) . . . . ?
C20 N3 C13 C14 -8.5(4) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C20 C21 C26 C27 -143.8(4) . . . . ?
C20 C21 C26 C28 93.0(4) . . . . ?
C20 C25 C29 C30 114.9(4) . . . . ?
C20 C25 C29 C31 -122.9(4) . . . . ?
C21 C20 C25 C24 2.2(5) . . . . ?
C21 C20 C25 C29 -177.0(3) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C21 C26 C27 37.1(6) . . . . ?
C22 C21 C26 C28 -86.1(5) . . . . ?
C22 C23 C24 C25 -1.2(7) . . . . ?
C23 C24 C25 C20 -0.3(6) . . . . ?
C23 C24 C25 C29 178.9(4) . . . . ?
C24 C25 C29 C30 -64.4(5) . . . . ?
C24 C25 C29 C31 57.9(5) . . . . ?
C25 C20 C21 C22 -2.5(5) . . . . ?
C25 C20 C21 C26 178.3(3) . . . . ?
C26 C21 C22 C23 -179.9(4) . . . . ?
C32 O1 C35 C34 -16.6(5) . . . . ?
C32 C33 C34 C35 -30.8(7) . . . . ?
C33 C34 C35 O1 29.2(5) . . . . ?
C35 O1 C32 C33 -3.3(7) . . . . ?
C36 O2 C39 C38 -16.0(7) . . . . ?
C36 C37 C38 C39 -28.8(7) . . . . ?
C37 C38 C39 O2 27.8(6) . . . . ?
C39 O2 C36 C37 -2.1(7) . . . . ?
C40 O3 C43 C42 28.9(9) . . . . ?
C40 C41 C42 C43 -1.8(15) . . . . ?
C40A O3 C43A C42A 30(2) . . . . ?
C40A C41A C42A C43A 25(3) . . . . ?
C41 C42 C43 O3 -16.0(13) . . . . ?
C41A C42A C43A O3 -32(3) . . . . ?
C43 O3 C40 C41 -30.7(9) . . . . ?
C43A O3 C40A C41A -13(3) . . . . ?
O1A C1A C2A C3A -56(2) . . . . ?
C1A O1A C4A C3A -50(3) . . . . ?
C1A C2A C3A C4A 30(3) . . . . ?
C2A C3A C4A O1A 9(3) . . . . ?
C4A O1A C1A C2A 67(2) . . . . ?
C2B C1B O1B C4B -29(2) . . . . ?
C2B C3B C4B O1B -47.7(16) . . . . ?
C1B C2B C3B C4B 32(2) . . . . ?
C1B O1B C4B C3B 47.7(17) . . . . ?
C3B C2B C1B O1B -3(2) . . . . ?
