#------------------------------------------------------------------------------
#$Date: 2022-05-20 01:53:28 +0300 (Fri, 20 May 2022) $
#$Revision: 275565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710296.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_7710296
loop_
_publ_author_name
'Trifonov, Alexander'
'Selikhov, Alexander N.'
'Pechenkina, Polina'
'Cherkasov, Anton'
'Nelyubina, Yulia V.'
'Glukhova, Tatyana'
_publ_section_title
;
 π-Carbazolyl supported bis(alkyl) complexes of Sc, Y and La for
 α-olefin polymerization and hydrogenation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01188C
_journal_year                    2022
_chemical_formula_moiety         'C46 H64 N3 Y, C7 H8'
_chemical_formula_sum            'C53 H72 N3 Y'
_chemical_formula_weight         840.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.171(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.112(13)
_cell_length_b                   12.629(8)
_cell_length_c                   18.607(11)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      17.86
_cell_measurement_theta_min      2.21
_cell_volume                     4740(5)
_computing_cell_refinement       Saint
_computing_data_collection       APEX
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      120(2)
_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  0.4026
_diffrn_reflns_av_unetI/netI     0.2550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60951
_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         26.022
_diffrn_reflns_theta_min         1.902
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     699
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.2129
_refine_ls_R_factor_gt           0.0806
_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)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4041
_reflns_number_total             9335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01188c2.cif
_cod_data_source_block           C52H70N3Y
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710296
_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_min   0.884
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.19017(3) 0.53680(5) 0.37378(4) 0.02280(17) Uani 1 1 d . . . . .
N1 N 0.2389(3) 0.5046(4) 0.5140(3) 0.0232(13) Uani 1 1 d . . . . .
N2 N 0.2161(3) 0.4837(4) 0.2513(3) 0.0262(12) Uani 1 1 d . . . . .
N3 N 0.0921(3) 0.6684(4) 0.3556(3) 0.0238(12) Uani 1 1 d . . . . .
C1 C 0.2943(3) 0.5418(5) 0.4969(3) 0.0227(13) Uani 1 1 d . . . . .
C2 C 0.3309(3) 0.6367(5) 0.5234(4) 0.0288(16) Uani 1 1 d . . . . .
C3 C 0.3801(3) 0.6608(5) 0.4911(4) 0.0313(16) Uani 1 1 d . . . . .
H3 H 0.402519 0.726422 0.504493 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4000(3) 0.5960(5) 0.4397(4) 0.0311(16) Uani 1 1 d . . . . .
C5 C 0.3695(3) 0.4993(5) 0.4223(4) 0.0290(16) Uani 1 1 d . . . . .
H5 H 0.383380 0.452050 0.390100 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3180(3) 0.4697(5) 0.4517(3) 0.0244(13) Uani 1 1 d . . . . .
C7 C 0.2767(3) 0.3764(5) 0.4469(4) 0.0262(15) Uani 1 1 d . . . . .
C8 C 0.2757(4) 0.2755(5) 0.4150(4) 0.0307(17) Uani 1 1 d . . . . .
H8 H 0.307096 0.258378 0.389312 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2294(4) 0.2007(5) 0.4206(4) 0.0319(17) Uani 1 1 d . . . . .
C10 C 0.1848(3) 0.2286(5) 0.4606(3) 0.0276(16) Uani 1 1 d . . . . .
H10 H 0.153143 0.177009 0.464205 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1834(3) 0.3262(5) 0.4955(3) 0.0239(15) Uani 1 1 d . . . . .
C12 C 0.2303(3) 0.4012(5) 0.4868(3) 0.0210(14) Uani 1 1 d . . . . .
C13 C 0.3196(4) 0.7018(5) 0.5887(4) 0.0317(16) Uani 1 1 d . . . . .
C14 C 0.3355(4) 0.6284(5) 0.6572(4) 0.0389(19) Uani 1 1 d . . . . .
H14A H 0.306955 0.565692 0.645440 0.058 Uiso 1 1 calc R U . . .
H14B H 0.327638 0.665990 0.699911 0.058 Uiso 1 1 calc R U . . .
H14C H 0.382046 0.606592 0.670251 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2480(3) 0.7415(5) 0.5705(4) 0.0314(17) Uani 1 1 d . . . . .
H15A H 0.240307 0.796581 0.531779 0.047 Uiso 1 1 calc R U . . .
H15B H 0.240487 0.770849 0.616055 0.047 Uiso 1 1 calc R U . . .
H15C H 0.217416 0.682432 0.552020 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3650(4) 0.7991(5) 0.6080(4) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.411111 0.775988 0.628521 0.066 Uiso 1 1 calc R U . . .
H16B H 0.352529 0.842438 0.645369 0.066 Uiso 1 1 calc R U . . .
H16C H 0.360266 0.840988 0.562369 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4523(4) 0.6396(6) 0.4053(4) 0.0399(18) Uani 1 1 d . . . . .
C18 C 0.4220(4) 0.7274(6) 0.3500(4) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.386258 0.698153 0.308336 0.070 Uiso 1 1 calc R U . . .
H18B H 0.456120 0.758172 0.330311 0.070 Uiso 1 1 calc R U . . .
H18C H 0.404020 0.782346 0.375614 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5122(4) 0.6834(6) 0.4666(4) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.498142 0.743301 0.491659 0.082 Uiso 1 1 calc R U . . .
H19B H 0.546005 0.707109 0.443648 0.082 Uiso 1 1 calc R U . . .
H19C H 0.530727 0.627772 0.503517 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4784(4) 0.5557(6) 0.3639(5) 0.076(3) Uani 1 1 d . . . . .
H20A H 0.502888 0.502412 0.399710 0.115 Uiso 1 1 calc R U . . .
H20B H 0.508138 0.588345 0.338515 0.115 Uiso 1 1 calc R U . . .
H20C H 0.441298 0.521805 0.326485 0.115 Uiso 1 1 calc R U . . .
C21 C 0.2238(4) 0.0894(5) 0.3847(4) 0.0439(19) Uani 1 1 d . . . . .
C22 C 0.2734(4) 0.0704(5) 0.3420(5) 0.060(3) Uani 1 1 d . . . . .
H22A H 0.268735 0.125505 0.303669 0.090 Uiso 1 1 calc R U . . .
H22B H 0.265367 0.000863 0.317609 0.090 Uiso 1 1 calc R U . . .
H22C H 0.318378 0.072534 0.376941 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2337(5) 0.0050(5) 0.4468(5) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.277734 0.013241 0.483063 0.100 Uiso 1 1 calc R U . . .
H23B H 0.229826 -0.065753 0.424291 0.100 Uiso 1 1 calc R U . . .
H23C H 0.199740 0.013775 0.472693 0.100 Uiso 1 1 calc R U . . .
C24 C 0.1544(4) 0.0786(6) 0.3291(4) 0.057(2) Uani 1 1 d . . . . .
H24A H 0.121218 0.083531 0.356319 0.085 Uiso 1 1 calc R U . . .
H24B H 0.150444 0.009800 0.303746 0.085 Uiso 1 1 calc R U . . .
H24C H 0.147083 0.135374 0.291683 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1348(3) 0.3500(5) 0.5401(4) 0.0258(15) Uani 1 1 d . . . . .
C26 C 0.1740(3) 0.3768(5) 0.6222(3) 0.0334(18) Uani 1 1 d . . . . .
H26A H 0.201693 0.316190 0.644955 0.050 Uiso 1 1 calc R U . . .
H26B H 0.142961 0.392610 0.650837 0.050 Uiso 1 1 calc R U . . .
H26C H 0.202265 0.438567 0.622837 0.050 Uiso 1 1 calc R U . . .
C27 C 0.0903(3) 0.2545(5) 0.5427(4) 0.0376(19) Uani 1 1 d . . . . .
H27A H 0.061953 0.271627 0.574391 0.056 Uiso 1 1 calc R U . . .
H27B H 0.118013 0.193179 0.563691 0.056 Uiso 1 1 calc R U . . .
H27C H 0.062527 0.237960 0.491669 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0907(3) 0.4428(5) 0.5051(4) 0.0311(17) Uani 1 1 d . . . . .
H28A H 0.118331 0.504694 0.503672 0.047 Uiso 1 1 calc R U . . .
H28B H 0.060999 0.459277 0.535301 0.047 Uiso 1 1 calc R U . . .
H28C H 0.064420 0.424362 0.453852 0.047 Uiso 1 1 calc R U . . .
C29 C 0.1120(3) 0.4072(5) 0.3027(3) 0.0269(16) Uani 1 1 d . . . . .
H29A H 0.132229 0.335871 0.306173 0.032 Uiso 1 1 calc R U . . .
H29B H 0.071721 0.403683 0.319395 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0976(3) 0.4510(5) 0.2263(3) 0.0275(14) Uani 1 1 d . . . . .
C31 C 0.0335(3) 0.4647(5) 0.1785(3) 0.0313(15) Uani 1 1 d . . . . .
H31 H -0.002421 0.437819 0.194050 0.038 Uiso 1 1 calc R U . . .
C32 C 0.0192(4) 0.5158(5) 0.1093(4) 0.0393(18) Uani 1 1 d . . . . .
H32 H -0.025302 0.522537 0.078471 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0703(4) 0.5564(5) 0.0862(4) 0.0381(18) Uani 1 1 d . . . . .
H33 H 0.061306 0.592067 0.039331 0.046 Uiso 1 1 calc R U . . .
C34 C 0.1353(3) 0.5451(5) 0.1316(3) 0.0315(15) Uani 1 1 d . . . . .
H34 H 0.170656 0.572301 0.115244 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1488(3) 0.4945(4) 0.2006(4) 0.0244(15) Uani 1 1 d . . . . .
C36 C 0.2422(4) 0.3752(5) 0.2434(4) 0.0376(19) Uani 1 1 d . . . . .
H36A H 0.286826 0.367546 0.278428 0.056 Uiso 1 1 calc R U . . .
H36B H 0.243872 0.365314 0.191744 0.056 Uiso 1 1 calc R U . . .
H36C H 0.212847 0.321793 0.254792 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2644(3) 0.5581(5) 0.2350(4) 0.0340(18) Uani 1 1 d . . . . .
H37A H 0.246259 0.630071 0.230215 0.051 Uiso 1 1 calc R U . . .
H37B H 0.272768 0.537573 0.187812 0.051 Uiso 1 1 calc R U . . .
H37C H 0.305959 0.555810 0.276063 0.051 Uiso 1 1 calc R U . . .
C38 C 0.2229(3) 0.7165(4) 0.3571(3) 0.0243(15) Uani 1 1 d . . . . .
H38A H 0.228597 0.759030 0.403248 0.029 Uiso 1 1 calc R U . . .
H38B H 0.264631 0.718110 0.343034 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1672(3) 0.7546(4) 0.2958(4) 0.0229(14) Uani 1 1 d . . . . .
C40 C 0.1762(3) 0.8117(5) 0.2330(4) 0.0277(16) Uani 1 1 d . . . . .
H40 H 0.219588 0.831958 0.233253 0.033 Uiso 1 1 calc R U . . .
C41 C 0.1233(4) 0.8378(5) 0.1724(4) 0.0336(17) Uani 1 1 d . . . . .
H41 H 0.130673 0.875163 0.131332 0.040 Uiso 1 1 calc R U . . .
C42 C 0.0598(4) 0.8108(5) 0.1704(4) 0.0357(18) Uani 1 1 d . . . . .
H42 H 0.023469 0.829530 0.128346 0.043 Uiso 1 1 calc R U . . .
C43 C 0.0494(3) 0.7559(5) 0.2301(4) 0.0301(16) Uani 1 1 d . . . . .
H43 H 0.005542 0.736934 0.228712 0.036 Uiso 1 1 calc R U . . .
C44 C 0.1013(3) 0.7283(5) 0.2913(4) 0.0267(15) Uani 1 1 d . . . . .
C45 C 0.0958(3) 0.7439(5) 0.4196(3) 0.0299(17) Uani 1 1 d . . . . .
H45A H 0.099234 0.703479 0.465573 0.045 Uiso 1 1 calc R U . . .
H45B H 0.055784 0.787776 0.407371 0.045 Uiso 1 1 calc R U . . .
H45C H 0.134894 0.789331 0.427444 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0259(3) 0.6162(5) 0.3385(4) 0.0324(17) Uani 1 1 d . . . . .
H46A H 0.020007 0.568209 0.295589 0.049 Uiso 1 1 calc R U . . .
H46B H -0.008977 0.670208 0.326095 0.049 Uiso 1 1 calc R U . . .
H46C H 0.023173 0.575800 0.382434 0.049 Uiso 1 1 calc R U . . .
C1S C 0.4469(6) 0.1983(9) 0.7553(6) 0.047(4) Uani 0.509(13) 1 d DG U P A 1
H1SA H 0.479946 0.152532 0.785317 0.056 Uiso 0.509(13) 1 calc R U P A 1
C2S C 0.4331(7) 0.2938(10) 0.7847(5) 0.065(5) Uani 0.509(13) 1 d G U P A 1
H2SA H 0.456702 0.313331 0.834708 0.077 Uiso 0.509(13) 1 calc R U P A 1
C3S C 0.3847(8) 0.3607(8) 0.7408(7) 0.056(5) Uani 0.509(13) 1 d G U P A 1
H3SA H 0.375249 0.426003 0.760839 0.067 Uiso 0.509(13) 1 calc R U P A 1
C4S C 0.3501(7) 0.3321(9) 0.6676(7) 0.072(6) Uani 0.509(13) 1 d G U P A 1
H4SA H 0.317040 0.377879 0.637578 0.087 Uiso 0.509(13) 1 calc R U P A 1
C5S C 0.3639(6) 0.2366(9) 0.6382(5) 0.048(4) Uani 0.509(13) 1 d DG U P A 1
H5SA H 0.340283 0.217081 0.588186 0.058 Uiso 0.509(13) 1 calc R U P A 1
C6S C 0.4123(5) 0.1697(7) 0.6821(6) 0.062(5) Uani 0.509(13) 1 d DG U P A 1
C7S C 0.4276(8) 0.0720(11) 0.6518(9) 0.087(7) Uani 0.509(13) 1 d D U P A 1
H7SA H 0.425009 0.013623 0.685517 0.131 Uiso 0.509(13) 1 calc R U P A 1
H7SB H 0.472468 0.075570 0.646803 0.131 Uiso 0.509(13) 1 calc R U P A 1
H7SC H 0.395697 0.059844 0.602191 0.131 Uiso 0.509(13) 1 calc R U P A 1
C1S* C 0.4285(9) 0.1603(12) 0.7310(10) 0.122(8) Uani 0.491(13) 1 d DG U P A 2
H1SB H 0.441435 0.088740 0.728136 0.146 Uiso 0.491(13) 1 calc R U P A 2
C2S* C 0.4538(10) 0.2171(17) 0.7973(9) 0.144(9) Uani 0.491(13) 1 d G U P A 2
H2SB H 0.484054 0.184432 0.839688 0.172 Uiso 0.491(13) 1 calc R U P A 2
C3S* C 0.4349(12) 0.3218(17) 0.8016(10) 0.123(9) Uani 0.491(13) 1 d G U P A 2
H3SB H 0.452224 0.360663 0.846843 0.148 Uiso 0.491(13) 1 calc R U P A 2
C4S* C 0.3907(13) 0.3697(12) 0.7395(12) 0.147(10) Uani 0.491(13) 1 d G U P A 2
H4SB H 0.377776 0.441202 0.742447 0.176 Uiso 0.491(13) 1 calc R U P A 2
C5S* C 0.3654(10) 0.3128(12) 0.6733(10) 0.097(8) Uani 0.491(13) 1 d DG U P A 2
H5SB H 0.335156 0.345512 0.630895 0.117 Uiso 0.491(13) 1 calc R U P A 2
C6S* C 0.3843(8) 0.2081(11) 0.6690(8) 0.135(8) Uani 0.491(13) 1 d DG U P A 2
C7S* C 0.3572(11) 0.1491(17) 0.6012(11) 0.146(10) Uani 0.491(13) 1 d D U P A 2
H7SD H 0.347573 0.076651 0.613663 0.219 Uiso 0.491(13) 1 calc R U P A 2
H7SE H 0.389350 0.147231 0.572418 0.219 Uiso 0.491(13) 1 calc R U P A 2
H7SF H 0.316247 0.182948 0.570938 0.219 Uiso 0.491(13) 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'
N N 0.0061 0.0033 '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
C38 Y1 C29 137.6(2) . . ?
C38 Y1 N1 103.76(18) . . ?
C29 Y1 N1 117.21(18) . . ?
C38 Y1 N2 89.27(18) . . ?
C29 Y1 N2 68.28(19) . . ?
N1 Y1 N2 137.53(17) . . ?
C38 Y1 N3 68.30(19) . . ?
C29 Y1 N3 88.5(2) . . ?
N1 Y1 N3 107.54(16) . . ?
N2 Y1 N3 114.81(16) . . ?
C38 Y1 C12 132.2(2) . . ?
C29 Y1 C12 90.2(2) . . ?
N1 Y1 C12 31.06(16) . . ?
N2 Y1 C12 115.49(18) . . ?
N3 Y1 C12 124.94(18) . . ?
C38 Y1 C1 83.9(2) . . ?
C29 Y1 C1 137.8(2) . . ?
N1 Y1 C1 30.66(16) . . ?
N2 Y1 C1 115.37(18) . . ?
N3 Y1 C1 121.30(18) . . ?
C12 Y1 C1 49.00(19) . . ?
C38 Y1 C6 94.7(2) . . ?
C29 Y1 C6 118.5(2) . . ?
N1 Y1 C6 51.79(17) . . ?
N2 Y1 C6 87.44(18) . . ?
N3 Y1 C6 150.78(17) . . ?
C12 Y1 C6 50.04(19) . . ?
C1 Y1 C6 30.20(17) . . ?
C38 Y1 C7 124.9(2) . . ?
C29 Y1 C7 91.0(2) . . ?
N1 Y1 C7 51.38(17) . . ?
N2 Y1 C7 87.89(18) . . ?
N3 Y1 C7 155.13(17) . . ?
C12 Y1 C7 30.19(17) . . ?
C1 Y1 C7 49.08(19) . . ?
C6 Y1 C7 30.15(18) . . ?
C1 N1 C12 105.2(5) . . ?
C1 N1 Y1 79.8(3) . . ?
C12 N1 Y1 78.9(3) . . ?
C35 N2 C37 113.9(5) . . ?
C35 N2 C36 109.7(5) . . ?
C37 N2 C36 105.3(5) . . ?
C35 N2 Y1 97.3(3) . . ?
C37 N2 Y1 110.7(4) . . ?
C36 N2 Y1 120.2(4) . . ?
C44 N3 C46 113.1(5) . . ?
C44 N3 C45 109.1(5) . . ?
C46 N3 C45 106.0(5) . . ?
C44 N3 Y1 98.2(4) . . ?
C46 N3 Y1 113.9(4) . . ?
C45 N3 Y1 116.6(4) . . ?
N1 C1 C6 112.7(5) . . ?
N1 C1 C2 127.8(6) . . ?
C6 C1 C2 119.3(6) . . ?
N1 C1 Y1 69.5(3) . . ?
C6 C1 Y1 79.7(3) . . ?
C2 C1 Y1 122.7(4) . . ?
C3 C2 C1 115.8(6) . . ?
C3 C2 C13 122.5(6) . . ?
C1 C2 C13 121.5(6) . . ?
C2 C3 C4 125.4(6) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C5 C4 C3 117.5(6) . . ?
C5 C4 C17 124.5(6) . . ?
C3 C4 C17 118.0(6) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 C7 135.3(6) . . ?
C1 C6 C7 104.2(5) . . ?
C5 C6 Y1 117.3(4) . . ?
C1 C6 Y1 70.1(3) . . ?
C7 C6 Y1 75.2(3) . . ?
C8 C7 C12 119.5(6) . . ?
C8 C7 C6 134.1(6) . . ?
C12 C7 C6 106.3(5) . . ?
C8 C7 Y1 121.7(5) . . ?
C12 C7 Y1 69.2(3) . . ?
C6 C7 Y1 74.7(3) . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 117.8(6) . . ?
C8 C9 C21 123.6(6) . . ?
C10 C9 C21 118.6(6) . . ?
C11 C10 C9 125.1(6) . . ?
C11 C10 H10 117.4 . . ?
C9 C10 H10 117.4 . . ?
C10 C11 C12 115.3(6) . . ?
C10 C11 C25 122.3(6) . . ?
C12 C11 C25 122.4(5) . . ?
N1 C12 C11 127.3(6) . . ?
N1 C12 C7 111.1(6) . . ?
C11 C12 C7 121.6(6) . . ?
N1 C12 Y1 70.1(3) . . ?
C11 C12 Y1 116.9(4) . . ?
C7 C12 Y1 80.7(4) . . ?
C14 C13 C15 110.0(6) . . ?
C14 C13 C16 108.8(6) . . ?
C15 C13 C16 107.3(5) . . ?
C14 C13 C2 106.6(5) . . ?
C15 C13 C2 111.9(5) . . ?
C16 C13 C2 112.3(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 108.1(7) . . ?
C20 C17 C4 112.2(6) . . ?
C18 C17 C4 109.5(6) . . ?
C20 C17 C19 106.7(7) . . ?
C18 C17 C19 109.3(6) . . ?
C4 C17 C19 110.9(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 107.8(7) . . ?
C22 C21 C23 108.9(6) . . ?
C24 C21 C23 109.6(7) . . ?
C22 C21 C9 113.3(6) . . ?
C24 C21 C9 108.1(6) . . ?
C23 C21 C9 109.1(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C11 110.1(5) . . ?
C28 C25 C27 108.4(6) . . ?
C11 C25 C27 112.2(5) . . ?
C28 C25 C26 109.7(5) . . ?
C11 C25 C26 109.3(6) . . ?
C27 C25 C26 107.2(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Y1 100.8(4) . . ?
C30 C29 H29A 111.6 . . ?
Y1 C29 H29A 111.6 . . ?
C30 C29 H29B 111.6 . . ?
Y1 C29 H29B 111.6 . . ?
H29A C29 H29B 109.4 . . ?
C31 C30 C35 115.5(6) . . ?
C31 C30 C29 123.3(6) . . ?
C35 C30 C29 120.7(6) . . ?
C32 C31 C30 123.5(7) . . ?
C32 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C33 C32 C31 119.2(7) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 119.8(7) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C30 121.5(6) . . ?
C34 C35 N2 122.4(6) . . ?
C30 C35 N2 116.1(6) . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 Y1 102.4(4) . . ?
C39 C38 H38A 111.3 . . ?
Y1 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
Y1 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
C44 C39 C40 115.9(6) . . ?
C44 C39 C38 121.6(6) . . ?
C40 C39 C38 122.2(6) . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 121.0(7) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 119.2(7) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 121.2(7) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C39 121.4(6) . . ?
C43 C44 N3 122.7(6) . . ?
C39 C44 N3 115.9(6) . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1SA 120.0 . . ?
C6S C1S H1SA 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S C7S 120.3(4) . . ?
C1S C6S C7S 119.7(4) . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2S* C1S* C6S* 120.0 . . ?
C2S* C1S* H1SB 120.0 . . ?
C6S* C1S* H1SB 120.0 . . ?
C3S* C2S* C1S* 120.0 . . ?
C3S* C2S* H2SB 120.0 . . ?
C1S* C2S* H2SB 120.0 . . ?
C2S* C3S* C4S* 120.0 . . ?
C2S* C3S* H3SB 120.0 . . ?
C4S* C3S* H3SB 120.0 . . ?
C5S* C4S* C3S* 120.0 . . ?
C5S* C4S* H4SB 120.0 . . ?
C3S* C4S* H4SB 120.0 . . ?
C4S* C5S* C6S* 120.0 . . ?
C4S* C5S* H5SB 120.0 . . ?
C6S* C5S* H5SB 120.0 . . ?
C5S* C6S* C1S* 120.0 . . ?
C5S* C6S* C7S* 119.9(4) . . ?
C1S* C6S* C7S* 120.1(4) . . ?
C6S* C7S* H7SD 109.5 . . ?
C6S* C7S* H7SE 109.5 . . ?
H7SD C7S* H7SE 109.5 . . ?
C6S* C7S* H7SF 109.5 . . ?
H7SD C7S* H7SF 109.5 . . ?
H7SE C7S* H7SF 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 C38 2.419(6) . ?
Y1 C29 2.421(6) . ?
Y1 N1 2.539(5) . ?
Y1 N2 2.584(5) . ?
Y1 N3 2.599(5) . ?
Y1 C12 2.650(6) . ?
Y1 C1 2.667(6) . ?
Y1 C6 2.791(6) . ?
Y1 C7 2.798(6) . ?
N1 C1 1.382(7) . ?
N1 C12 1.393(7) . ?
N2 C35 1.461(8) . ?
N2 C37 1.482(7) . ?
N2 C36 1.500(7) . ?
N3 C44 1.476(8) . ?
N3 C46 1.492(8) . ?
N3 C45 1.508(7) . ?
C1 C6 1.427(8) . ?
C1 C2 1.432(8) . ?
C2 C3 1.380(9) . ?
C2 C13 1.544(9) . ?
C3 C4 1.413(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(8) . ?
C4 C17 1.532(9) . ?
C5 C6 1.406(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(9) . ?
C7 C8 1.403(8) . ?
C7 C12 1.426(8) . ?
C8 C9 1.385(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(8) . ?
C9 C21 1.546(9) . ?
C10 C11 1.397(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(8) . ?
C11 C25 1.529(9) . ?
C13 C14 1.532(9) . ?
C13 C15 1.532(9) . ?
C13 C16 1.534(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.507(10) . ?
C17 C18 1.520(9) . ?
C17 C19 1.534(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.509(9) . ?
C21 C24 1.529(10) . ?
C21 C23 1.542(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.519(8) . ?
C25 C27 1.538(8) . ?
C25 C26 1.544(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.470(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.394(8) . ?
C30 C35 1.416(8) . ?
C31 C32 1.391(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(8) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.457(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.409(9) . ?
C39 C40 1.434(8) . ?
C40 C41 1.372(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(9) . ?
C43 H43 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.433(14) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1S* C2S* 1.3900 . ?
C1S* C6S* 1.3900 . ?
C1S* H1SB 0.9500 . ?
C2S* C3S* 1.3900 . ?
C2S* H2SB 0.9500 . ?
C3S* C4S* 1.3900 . ?
C3S* H3SB 0.9500 . ?
C4S* C5S* 1.3900 . ?
C4S* H4SB 0.9500 . ?
C5S* C6S* 1.3900 . ?
C5S* H5SB 0.9500 . ?
C6S* C7S* 1.432(14) . ?
C7S* H7SD 0.9800 . ?
C7S* H7SE 0.9800 . ?
C7S* H7SF 0.9800 . ?
