#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:59:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178676 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/87/4078728.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_4078728
loop_
_publ_author_name
'Karpov, Alexander V.'
'Shavyrin, Andrei S.'
'Cherkasov, Anton V.'
'Fukin, Georgy K.'
'Trifonov, Alexander A.'
_publ_section_title
;
 Reactions of Bis(alkyl)yttrium Complexes Supported by Bulky N,N Ligands
 with 2,6-Diisopropylaniline and Phenylacetylene
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              5349
_journal_paper_doi               10.1021/om300377h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C96 H112 N4 Y2'
_chemical_formula_weight         1499.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5802(4)
_cell_length_b                   27.1104(9)
_cell_length_c                   24.6206(8)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     8327.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1785
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72470
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.181
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         16692
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                8080
_reflns_number_total             16692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300377h_si_002.cif
_cod_data_source_block           yncnm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4078728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Y1A Y -0.33773(3) 0.314819(13) 0.202300(14) 0.02240(9) Uani 1 1 d .
N1A N -0.4627(2) 0.37720(10) 0.20203(12) 0.0222(8) Uani 1 1 d .
N2A N -0.3424(2) 0.38323(10) 0.14432(11) 0.0198(8) Uani 1 1 d .
C1A C -0.4141(3) 0.40788(12) 0.17031(13) 0.0171(9) Uani 1 1 d .
C2A C -0.5574(3) 0.38234(11) 0.22843(15) 0.0218(10) Uani 1 1 d .
C3A C -0.6582(3) 0.38379(13) 0.19747(16) 0.0290(11) Uani 1 1 d .
C4A C -0.7497(3) 0.38188(13) 0.22479(17) 0.0370(12) Uani 1 1 d .
H4AA H -0.8190 0.3832 0.2043 0.044 Uiso 1 1 calc R
C5A C -0.7396(3) 0.37816(13) 0.28101(17) 0.0412(12) Uani 1 1 d .
H5AA H -0.8019 0.3760 0.2990 0.049 Uiso 1 1 calc R
C6A C -0.6409(3) 0.37755(13) 0.31102(18) 0.0365(12) Uani 1 1 d .
H6AA H -0.6351 0.3759 0.3498 0.044 Uiso 1 1 calc R
C7A C -0.5482(3) 0.37931(12) 0.28542(15) 0.0273(10) Uani 1 1 d .
C8A C -0.6707(3) 0.38787(16) 0.13558(16) 0.0433(12) Uani 1 1 d U
H8AA H -0.6014 0.4011 0.1258 0.052 Uiso 1 1 calc R
C9A C -0.6858(4) 0.33714(17) 0.1091(2) 0.0662(16) Uani 1 1 d U
H9AA H -0.6297 0.3148 0.1259 0.099 Uiso 1 1 calc R
H9AB H -0.6810 0.3399 0.0698 0.099 Uiso 1 1 calc R
H9AC H -0.7563 0.3241 0.1145 0.099 Uiso 1 1 calc R
C10A C -0.7574(3) 0.42332(17) 0.11192(18) 0.0574(15) Uani 1 1 d .
H10D H -0.7496 0.4545 0.1321 0.086 Uiso 1 1 calc R
H10E H -0.8279 0.4090 0.1151 0.086 Uiso 1 1 calc R
H10F H -0.7508 0.4293 0.0732 0.086 Uiso 1 1 calc R
C11A C -0.4401(3) 0.37861(14) 0.32093(16) 0.0354(12) Uani 1 1 d .
H11B H -0.3835 0.3809 0.2960 0.042 Uiso 1 1 calc R
C12A C -0.4256(4) 0.42269(15) 0.36006(17) 0.0521(14) Uani 1 1 d .
H12D H -0.4374 0.4534 0.3391 0.078 Uiso 1 1 calc R
H12E H -0.3528 0.4225 0.3797 0.078 Uiso 1 1 calc R
H12F H -0.4775 0.4204 0.3865 0.078 Uiso 1 1 calc R
C13A C -0.4198(4) 0.33022(15) 0.35478(17) 0.0520(14) Uani 1 1 d .
H13D H -0.4314 0.3017 0.3303 0.078 Uiso 1 1 calc R
H13E H -0.4694 0.3286 0.3823 0.078 Uiso 1 1 calc R
H13F H -0.3459 0.3299 0.3730 0.078 Uiso 1 1 calc R
C14A C -0.2842(3) 0.40137(12) 0.10241(14) 0.0214(9) Uani 1 1 d .
C15A C -0.3360(3) 0.40322(13) 0.04743(15) 0.0276(10) Uani 1 1 d .
C16A C -0.2795(3) 0.41941(13) 0.00664(16) 0.0360(12) Uani 1 1 d .
H16B H -0.3142 0.4227 -0.0298 0.043 Uiso 1 1 calc R
C17A C -0.1705(3) 0.43108(13) 0.01901(16) 0.0370(11) Uani 1 1 d .
H17B H -0.1321 0.4425 -0.0093 0.044 Uiso 1 1 calc R
C18A C -0.1194(3) 0.42648(13) 0.06984(16) 0.0357(11) Uani 1 1 d .
H18B H -0.0450 0.4338 0.0769 0.043 Uiso 1 1 calc R
C19A C -0.1749(3) 0.41084(13) 0.11328(15) 0.0273(10) Uani 1 1 d .
C20A C -0.4516(3) 0.38601(13) 0.03325(15) 0.0300(11) Uani 1 1 d .
H20B H -0.4869 0.3886 0.0673 0.036 Uiso 1 1 calc R
C21A C -0.4519(3) 0.33037(14) 0.01657(17) 0.0448(13) Uani 1 1 d .
H21D H -0.4115 0.3112 0.0460 0.067 Uiso 1 1 calc R
H21E H -0.4186 0.3267 -0.0170 0.067 Uiso 1 1 calc R
H21F H -0.5259 0.3183 0.0103 0.067 Uiso 1 1 calc R
C22A C -0.5180(4) 0.41633(16) -0.01101(17) 0.0526(14) Uani 1 1 d .
H22D H -0.5109 0.4515 -0.0018 0.079 Uiso 1 1 calc R
H22E H -0.5934 0.4066 -0.0133 0.079 Uiso 1 1 calc R
H22F H -0.4922 0.4104 -0.0464 0.079 Uiso 1 1 calc R
C23A C -0.1132(3) 0.40229(14) 0.16895(15) 0.0322(11) Uani 1 1 d .
H23B H -0.1669 0.3993 0.1954 0.039 Uiso 1 1 calc R
C24A C -0.0362(3) 0.44376(14) 0.18958(17) 0.0403(12) Uani 1 1 d .
H24D H -0.0756 0.4750 0.1891 0.060 Uiso 1 1 calc R
H24E H 0.0203 0.4464 0.1658 0.060 Uiso 1 1 calc R
H24F H -0.0040 0.4365 0.2271 0.060 Uiso 1 1 calc R
C25A C -0.0514(3) 0.35277(14) 0.17039(16) 0.0352(12) Uani 1 1 d .
H25D H -0.1020 0.3257 0.1608 0.053 Uiso 1 1 calc R
H25E H -0.0136 0.3473 0.2073 0.053 Uiso 1 1 calc R
H25F H 0.0007 0.3539 0.1440 0.053 Uiso 1 1 calc R
C26A C -0.4249(3) 0.46441(12) 0.17028(14) 0.0231(10) Uani 1 1 d .
C27A C -0.5045(3) 0.48370(13) 0.20623(15) 0.0311(11) Uani 1 1 d .
H27D H -0.4907 0.4684 0.2425 0.047 Uiso 1 1 calc R
H27E H -0.5774 0.4757 0.1896 0.047 Uiso 1 1 calc R
H27F H -0.4970 0.5196 0.2099 0.047 Uiso 1 1 calc R
C28A C -0.4580(3) 0.48674(13) 0.11192(15) 0.0374(12) Uani 1 1 d .
H28D H -0.5268 0.4727 0.0960 0.056 Uiso 1 1 calc R
H28E H -0.4031 0.4789 0.0884 0.056 Uiso 1 1 calc R
H28F H -0.4649 0.5226 0.1148 0.056 Uiso 1 1 calc R
C29A C -0.3151(3) 0.48607(13) 0.19321(16) 0.0364(12) Uani 1 1 d .
H29D H -0.2914 0.4716 0.2292 0.055 Uiso 1 1 calc R
H29E H -0.3213 0.5219 0.1969 0.055 Uiso 1 1 calc R
H29F H -0.2627 0.4785 0.1682 0.055 Uiso 1 1 calc R
C30A C -0.4655(4) 0.2500 0.2214(2) 0.0284(14) Uani 1 2 d SU
C31A C -0.5540(5) 0.2500 0.2383(3) 0.0490(16) Uani 1 2 d SU
C32A C -0.6626(3) 0.2500 0.25506(13) 0.0571(14) Uani 1 2 d SDU
C33A C -0.7504(3) 0.2500 0.2146(2) 0.0622(6) Uani 1 2 d SDU
H33A H -0.7377 0.2500 0.1774 0.075 Uiso 1 2 calc SR
C34A C -0.8555(3) 0.2500 0.22585(11) 0.0622(6) Uani 1 2 d SDU
H34A H -0.9151 0.2500 0.1979 0.075 Uiso 1 2 calc SR
C35A C -0.8666(3) 0.2500 0.28038(13) 0.0622(6) Uani 1 2 d SDU
H35A H -0.9370 0.2500 0.2905 0.075 Uiso 1 2 calc SR
C36A C -0.7815(3) 0.2500 0.32116(14) 0.0622(6) Uani 1 2 d SDU
H36A H -0.7953 0.2500 0.3582 0.075 Uiso 1 2 calc SR
C37A C -0.6737(3) 0.2500 0.31014(16) 0.0622(6) Uani 1 2 d SDU
H37A H -0.6143 0.2500 0.3382 0.075 Uiso 1 2 calc SR
C38A C -0.2813(4) 0.2500 0.1403(2) 0.0252(14) Uani 1 2 d S
C39A C -0.2402(4) 0.2500 0.0985(2) 0.0244(14) Uani 1 2 d S
C40A C -0.1890(4) 0.2500 0.0492(2) 0.0254(14) Uani 1 2 d S
C41A C -0.1685(3) 0.29410(13) 0.02354(15) 0.0340(11) Uani 1 1 d .
H41B H -0.1858 0.3245 0.0395 0.041 Uiso 1 1 calc R
C42A C -0.1235(3) 0.29448(14) -0.02459(16) 0.0420(12) Uani 1 1 d .
H42B H -0.1070 0.3248 -0.0409 0.050 Uiso 1 1 calc R
C43A C -0.1026(5) 0.2500 -0.0491(2) 0.0389(17) Uani 1 2 d S
H43B H -0.0737 0.2500 -0.0829 0.047 Uiso 1 2 calc SR
C44A C -0.1967(3) 0.27363(13) 0.28048(14) 0.0299(11) Uani 1 1 d .
C45A C -0.2014(3) 0.32224(14) 0.27781(15) 0.0325(11) Uani 1 1 d .
C46A C -0.1319(3) 0.35517(15) 0.31559(15) 0.0339(11) Uani 1 1 d .
C47A C -0.1485(3) 0.40590(15) 0.31516(16) 0.0423(13) Uani 1 1 d .
H47B H -0.2056 0.4192 0.2905 0.051 Uiso 1 1 calc R
C48A C -0.0860(4) 0.43737(18) 0.34872(17) 0.0561(14) Uani 1 1 d U
H48B H -0.0997 0.4718 0.3474 0.067 Uiso 1 1 calc R
C49A C -0.0033(4) 0.41857(18) 0.38428(18) 0.0605(15) Uani 1 1 d U
H49B H 0.0420 0.4401 0.4073 0.073 Uiso 1 1 calc R
C50A C 0.0143(3) 0.3685(2) 0.3867(2) 0.0677(18) Uani 1 1 d .
H50B H 0.0713 0.3557 0.4118 0.081 Uiso 1 1 calc R
C51A C -0.0490(3) 0.33675(18) 0.35358(17) 0.0469(13) Uani 1 1 d .
H51B H -0.0367 0.3022 0.3563 0.056 Uiso 1 1 calc R
Y1B Y -0.29155(2) 0.314851(13) 0.635038(13) 0.01739(8) Uani 1 1 d .
N1B N -0.3027(2) 0.37619(10) 0.69958(11) 0.0180(8) Uani 1 1 d .
N2B N -0.1774(2) 0.38279(10) 0.64479(11) 0.0202(8) Uani 1 1 d .
C1B C -0.2330(3) 0.40670(12) 0.67972(13) 0.0164(9) Uani 1 1 d .
C2B C -0.3653(3) 0.38075(11) 0.74387(14) 0.0191(9) Uani 1 1 d .
C3B C -0.3127(3) 0.37975(11) 0.79813(14) 0.0202(9) Uani 1 1 d .
C4B C -0.3750(3) 0.37725(12) 0.84056(14) 0.0236(10) Uani 1 1 d .
H4BA H -0.3404 0.3769 0.8772 0.028 Uiso 1 1 calc R
C5B C -0.4856(3) 0.37521(12) 0.83141(15) 0.0274(10) Uani 1 1 d .
H5BA H -0.5267 0.3727 0.8611 0.033 Uiso 1 1 calc R
C6B C -0.5354(3) 0.37688(12) 0.77733(15) 0.0245(10) Uani 1 1 d .
H6BA H -0.6114 0.3762 0.7707 0.029 Uiso 1 1 calc R
C7B C -0.4779(3) 0.37948(12) 0.73292(15) 0.0231(10) Uani 1 1 d .
C8B C -0.1909(3) 0.37941(13) 0.81044(15) 0.0267(10) Uani 1 1 d .
H8BA H -0.1627 0.3947 0.7782 0.032 Uiso 1 1 calc R
C9B C -0.1477(3) 0.32673(14) 0.81510(16) 0.0411(13) Uani 1 1 d .
H9BA H -0.0694 0.3275 0.8233 0.062 Uiso 1 1 calc R
H9BB H -0.1681 0.3094 0.7804 0.062 Uiso 1 1 calc R
H9BC H -0.1779 0.3095 0.8446 0.062 Uiso 1 1 calc R
C10B C -0.1469(3) 0.40970(15) 0.86045(15) 0.0385(12) Uani 1 1 d .
H10A H -0.0685 0.4110 0.8632 0.058 Uiso 1 1 calc R
H10B H -0.1678 0.3943 0.8935 0.058 Uiso 1 1 calc R
H10C H -0.1760 0.4432 0.8568 0.058 Uiso 1 1 calc R
C11B C -0.5355(3) 0.38203(13) 0.67534(15) 0.0260(10) Uani 1 1 d .
H11A H -0.4799 0.3811 0.6497 0.031 Uiso 1 1 calc R
C12B C -0.5968(3) 0.43108(13) 0.66574(15) 0.0326(11) Uani 1 1 d .
H12A H -0.5458 0.4586 0.6696 0.049 Uiso 1 1 calc R
H12B H -0.6471 0.4346 0.6928 0.049 Uiso 1 1 calc R
H12C H -0.6365 0.4313 0.6288 0.049 Uiso 1 1 calc R
C13B C -0.6109(3) 0.33871(13) 0.66119(15) 0.0315(11) Uani 1 1 d .
H13A H -0.5702 0.3078 0.6656 0.047 Uiso 1 1 calc R
H13B H -0.6445 0.3418 0.6232 0.047 Uiso 1 1 calc R
H13C H -0.6664 0.3386 0.6857 0.047 Uiso 1 1 calc R
C14B C -0.0884(3) 0.40048(11) 0.62012(14) 0.0190(9) Uani 1 1 d .
C15B C -0.1005(3) 0.41330(12) 0.56397(14) 0.0223(10) Uani 1 1 d .
C16B C -0.0083(3) 0.42784(13) 0.54121(15) 0.0305(11) Uani 1 1 d .
H16A H -0.0153 0.4378 0.5039 0.037 Uiso 1 1 calc R
C17B C 0.0910(3) 0.42809(13) 0.57115(15) 0.0321(11) Uani 1 1 d .
H17A H 0.1518 0.4386 0.5549 0.038 Uiso 1 1 calc R
C18B C 0.1024(3) 0.41303(12) 0.62501(15) 0.0265(10) Uani 1 1 d .
H18A H 0.1719 0.4129 0.6454 0.032 Uiso 1 1 calc R
C19B C 0.0161(3) 0.39813(13) 0.65037(14) 0.0230(10) Uani 1 1 d .
C20B C -0.2059(3) 0.40917(13) 0.52870(14) 0.0262(10) Uani 1 1 d .
H20A H -0.2628 0.4069 0.5535 0.031 Uiso 1 1 calc R
C21B C -0.2320(3) 0.45383(14) 0.49112(15) 0.0351(11) Uani 1 1 d .
H21A H -0.2177 0.4843 0.5123 0.053 Uiso 1 1 calc R
H21B H -0.3078 0.4528 0.4757 0.053 Uiso 1 1 calc R
H21C H -0.1873 0.4530 0.4613 0.053 Uiso 1 1 calc R
C22B C -0.2110(3) 0.36141(13) 0.49422(15) 0.0321(11) Uani 1 1 d .
H22A H -0.1980 0.3329 0.5186 0.048 Uiso 1 1 calc R
H22B H -0.1563 0.3626 0.4693 0.048 Uiso 1 1 calc R
H22C H -0.2821 0.3585 0.4729 0.048 Uiso 1 1 calc R
C23B C 0.0327(3) 0.37849(14) 0.70841(15) 0.0289(11) Uani 1 1 d .
H23A H -0.0364 0.3824 0.7240 0.035 Uiso 1 1 calc R
C24B C 0.0590(3) 0.32276(14) 0.70779(16) 0.0401(12) Uani 1 1 d .
H24A H -0.0029 0.3047 0.6894 0.060 Uiso 1 1 calc R
H24B H 0.0755 0.3108 0.7455 0.060 Uiso 1 1 calc R
H24C H 0.1210 0.3174 0.6881 0.060 Uiso 1 1 calc R
C25B C 0.1199(3) 0.40606(16) 0.74631(17) 0.0461(13) Uani 1 1 d .
H25A H 0.1062 0.4416 0.7438 0.069 Uiso 1 1 calc R
H25B H 0.1903 0.3990 0.7351 0.069 Uiso 1 1 calc R
H25C H 0.1186 0.3951 0.7842 0.069 Uiso 1 1 calc R
C26B C -0.2281(3) 0.46327(12) 0.68920(14) 0.0192(9) Uani 1 1 d U
C27B C -0.2614(4) 0.48807(15) 0.63348(16) 0.0477(13) Uani 1 1 d U
H27A H -0.3291 0.4738 0.6164 0.072 Uiso 1 1 calc R
H27B H -0.2057 0.4827 0.6097 0.072 Uiso 1 1 calc R
H27C H -0.2707 0.5236 0.6388 0.072 Uiso 1 1 calc R
C28B C -0.1153(3) 0.48169(15) 0.71075(17) 0.0438(13) Uani 1 1 d U
H28A H -0.0912 0.4660 0.7461 0.066 Uiso 1 1 calc R
H28B H -0.1168 0.5176 0.7155 0.066 Uiso 1 1 calc R
H28C H -0.0659 0.4733 0.6845 0.066 Uiso 1 1 calc R
C29B C -0.3016(3) 0.48128(14) 0.72892(17) 0.0450(13) Uani 1 1 d .
H29A H -0.3751 0.4706 0.7165 0.068 Uiso 1 1 calc R
H29B H -0.2992 0.5174 0.7307 0.068 Uiso 1 1 calc R
H29C H -0.2784 0.4676 0.7653 0.068 Uiso 1 1 calc R
C30B C -0.3503(4) 0.2500 0.69607(19) 0.0180(13) Uani 1 2 d S
C31B C -0.3983(4) 0.2500 0.7362(2) 0.0269(15) Uani 1 2 d S
C32B C -0.4511(4) 0.2500 0.7854(2) 0.0360(14) Uani 1 2 d SU
C33B C -0.5629(5) 0.2500 0.7788(3) 0.0622(6) Uani 1 2 d S
H33B H -0.6034 0.2500 0.7435 0.075 Uiso 1 2 calc SR
C34B C -0.6149(6) 0.2500 0.8281(3) 0.0622(6) Uani 1 2 d S
H34B H -0.6908 0.2500 0.8261 0.075 Uiso 1 2 calc SR
C35B C -0.5514(5) 0.2500 0.8773(3) 0.0622(6) Uani 1 2 d S
H35B H -0.5861 0.2500 0.9094 0.075 Uiso 1 2 calc SR
C36B C -0.4453(5) 0.2500 0.8840(3) 0.0622(6) Uani 1 2 d S
H36B H -0.4060 0.2500 0.9196 0.075 Uiso 1 2 calc SR
C37B C -0.3922(6) 0.2500 0.8374(3) 0.0622(6) Uani 1 2 d SU
H37B H -0.3161 0.2500 0.8412 0.075 Uiso 1 2 calc SR
C38B C -0.1681(4) 0.2500 0.6112(2) 0.0190(13) Uani 1 2 d S
C39B C -0.0859(4) 0.2500 0.5913(2) 0.0195(13) Uani 1 2 d S
C40B C 0.0135(4) 0.2500 0.5675(2) 0.0256(14) Uani 1 2 d S
C41B C 0.0637(3) 0.29463(14) 0.55801(16) 0.0326(11) Uani 1 1 d .
H41A H 0.0300 0.3250 0.5646 0.039 Uiso 1 1 calc R
C42B C 0.1624(3) 0.29450(14) 0.53913(17) 0.0420(12) Uani 1 1 d .
H42A H 0.1972 0.3247 0.5331 0.050 Uiso 1 1 calc R
C43B C 0.2106(5) 0.2500 0.5290(3) 0.0448(18) Uani 1 2 d S
H43A H 0.2775 0.2500 0.5150 0.054 Uiso 1 2 calc SR
C44B C -0.4332(2) 0.27342(11) 0.55736(13) 0.0188(9) Uani 1 1 d .
C45B C -0.4293(2) 0.32213(12) 0.56039(13) 0.0190(9) Uani 1 1 d .
C46B C -0.5067(3) 0.35358(13) 0.52617(14) 0.0220(9) Uani 1 1 d .
C47B C -0.5087(3) 0.40451(14) 0.53383(15) 0.0296(11) Uani 1 1 d .
H47A H -0.4560 0.4191 0.5601 0.036 Uiso 1 1 calc R
C48B C -0.5839(3) 0.43459(15) 0.50478(16) 0.0385(12) Uani 1 1 d .
H48A H -0.5815 0.4692 0.5106 0.046 Uiso 1 1 calc R
C49B C -0.6629(3) 0.41424(14) 0.46720(15) 0.0335(11) Uani 1 1 d .
H49A H -0.7171 0.4345 0.4481 0.040 Uiso 1 1 calc R
C50B C -0.6618(3) 0.36430(14) 0.45793(15) 0.0303(11) Uani 1 1 d .
H50A H -0.7145 0.3501 0.4314 0.036 Uiso 1 1 calc R
C51B C -0.5851(3) 0.33435(14) 0.48667(14) 0.0260(10) Uani 1 1 d .
H51A H -0.5859 0.2999 0.4793 0.031 Uiso 1 1 calc R
C1S C 0.2278(3) 0.39885(14) -0.10578(17) 0.0576(15) Uani 1 1 d D
H1SA H 0.2707 0.4069 -0.1336 0.069 Uiso 1 1 calc R
C2S C 0.2117(3) 0.35032(19) -0.09400(16) 0.0690(17) Uani 1 1 d D
H2SA H 0.2419 0.3247 -0.1134 0.083 Uiso 1 1 calc R
C3S C 0.1490(4) 0.3397(2) -0.05237(18) 0.082(2) Uani 1 1 d D
H3SA H 0.1369 0.3065 -0.0425 0.098 Uiso 1 1 calc R
C4S C 0.1054(4) 0.3774(2) -0.0262(2) 0.0680(17) Uani 1 1 d .
H4SA H 0.0622 0.3706 0.0019 0.082 Uiso 1 1 calc R
C5S C 0.1237(4) 0.4244(2) -0.0402(2) 0.0625(16) Uani 1 1 d .
H5SA H 0.0920 0.4501 -0.0216 0.075 Uiso 1 1 calc R
C6S C 0.1834(4) 0.43638(17) -0.07834(19) 0.0660(16) Uani 1 1 d D
H6SA H 0.1956 0.4700 -0.0867 0.079 Uiso 1 1 calc R
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
N1A Y1A N2A 56.85(10) . .
N1A Y1A C45A 111.35(11) . .
N2A Y1A C45A 111.75(11) . .
N1A Y1A C30A 93.57(11) . .
N2A Y1A C30A 135.72(13) . .
C45A Y1A C30A 109.55(15) . .
N1A Y1A C38A 139.71(13) . .
N2A Y1A C38A 99.92(11) . .
C45A Y1A C38A 107.83(14) . .
C30A Y1A C38A 81.84(14) . .
N1A Y1A C44A 133.88(11) . .
N2A Y1A C44A 136.87(10) . .
C45A Y1A C44A 29.42(11) . .
C30A Y1A C44A 87.36(13) . .
C38A Y1A C44A 86.10(13) . .
N1A Y1A C1A 28.72(10) . .
N2A Y1A C1A 28.98(9) . .
C45A Y1A C1A 109.54(11) . .
C30A Y1A C1A 119.39(12) . .
C38A Y1A C1A 125.64(12) . .
C44A Y1A C1A 138.86(10) . .
N1A Y1A Y1A 137.10(7) . 4_565
N2A Y1A Y1A 142.54(7) . 4_565
C45A Y1A Y1A 94.87(9) . 4_565
C30A Y1A Y1A 44.58(9) . 4_565
C38A Y1A Y1A 45.12(9) . 4_565
C44A Y1A Y1A 65.45(7) . 4_565
C1A Y1A Y1A 155.27(6) . 4_565
C1A N1A C2A 132.1(3) . .
C1A N1A Y1A 95.5(2) . .
C2A N1A Y1A 132.4(2) . .
C1A N2A C14A 127.5(3) . .
C1A N2A Y1A 94.0(2) . .
C14A N2A Y1A 137.8(2) . .
N1A C1A N2A 110.6(3) . .
N1A C1A C26A 124.9(3) . .
N2A C1A C26A 123.9(3) . .
N1A C1A Y1A 55.82(17) . .
N2A C1A Y1A 57.05(16) . .
C26A C1A Y1A 158.8(2) . .
C3A C2A C7A 120.2(3) . .
C3A C2A N1A 120.3(3) . .
C7A C2A N1A 118.9(3) . .
C2A C3A C4A 118.7(4) . .
C2A C3A C8A 121.5(3) . .
C4A C3A C8A 119.8(3) . .
C5A C4A C3A 120.5(4) . .
C6A C5A C4A 120.5(4) . .
C5A C6A C7A 120.7(4) . .
C2A C7A C6A 119.3(3) . .
C2A C7A C11A 122.1(3) . .
C6A C7A C11A 118.5(3) . .
C10A C8A C3A 114.2(3) . .
C10A C8A C9A 111.4(3) . .
C3A C8A C9A 110.8(4) . .
C7A C11A C12A 112.2(3) . .
C7A C11A C13A 113.1(3) . .
C12A C11A C13A 108.8(3) . .
C19A C14A C15A 119.8(3) . .
C19A C14A N2A 120.7(3) . .
C15A C14A N2A 118.9(3) . .
C16A C15A C14A 119.2(3) . .
C16A C15A C20A 119.8(3) . .
C14A C15A C20A 120.9(3) . .
C15A C16A C17A 119.7(4) . .
C18A C17A C16A 121.4(4) . .
C17A C18A C19A 120.7(4) . .
C14A C19A C18A 118.8(3) . .
C14A C19A C23A 121.9(3) . .
C18A C19A C23A 119.2(3) . .
C15A C20A C22A 114.7(3) . .
C15A C20A C21A 109.0(3) . .
C22A C20A C21A 110.5(3) . .
C19A C23A C24A 114.9(3) . .
C19A C23A C25A 110.7(3) . .
C24A C23A C25A 109.6(3) . .
C27A C26A C1A 114.1(3) . .
C27A C26A C29A 106.5(3) . .
C1A C26A C29A 107.8(3) . .
C27A C26A C28A 106.6(3) . .
C1A C26A C28A 113.5(3) . .
C29A C26A C28A 108.0(3) . .
C31A C30A Y1A 134.44(10) . .
C31A C30A Y1A 134.44(10) . 4_565
Y1A C30A Y1A 90.85(18) . 4_565
C30A C31A C32A 176.5(6) . .
C37A C32A C33A 122.2(4) . .
C37A C32A C31A 119.2(4) . .
C33A C32A C31A 118.6(4) . .
C34A C33A C32A 123.3(4) . .
C35A C34A C33A 114.6(4) . .
C34A C35A C36A 123.4(4) . .
C35A C36A C37A 122.5(4) . .
C32A C37A C36A 114.1(4) . .
C39A C38A Y1A 135.10(9) . 4_565
C39A C38A Y1A 135.10(9) . .
Y1A C38A Y1A 89.77(17) 4_565 .
C38A C39A C40A 178.8(5) . .
C41A C40A C41A 118.4(5) 4_565 .
C41A C40A C39A 120.6(2) 4_565 .
C41A C40A C39A 120.6(2) . .
C42A C41A C40A 121.2(4) . .
C41A C42A C43A 119.3(4) . .
C42A C43A C42A 120.6(5) . 4_565
C44A C44A C45A 176.4(2) 4_565 .
C44A C44A Y1A 114.55(7) 4_565 .
C45A C44A Y1A 61.9(2) . .
C44A C45A C46A 123.3(3) . .
C44A C45A Y1A 88.7(2) . .
C46A C45A Y1A 148.0(3) . .
C47A C46A C51A 117.1(4) . .
C47A C46A C45A 120.8(3) . .
C51A C46A C45A 122.0(4) . .
C48A C47A C46A 122.7(4) . .
C47A C48A C49A 119.1(5) . .
C48A C49A C50A 120.0(4) . .
C51A C50A C49A 121.1(4) . .
C50A C51A C46A 120.1(4) . .
N1B Y1B N2B 56.80(9) . .
N1B Y1B C45B 111.71(10) . .
N2B Y1B C45B 113.22(11) . .
N1B Y1B C38B 140.41(13) . .
N2B Y1B C38B 100.93(10) . .
C45B Y1B C38B 107.16(14) . .
N1B Y1B C30B 92.53(10) . .
N2B Y1B C30B 136.41(12) . .
C45B Y1B C30B 106.47(13) . .
C38B Y1B C30B 83.42(12) . .
N1B Y1B C44B 134.04(9) . .
N2B Y1B C44B 138.40(10) . .
C45B Y1B C44B 29.50(10) . .
C38B Y1B C44B 84.99(12) . .
C30B Y1B C44B 85.01(12) . .
N1B Y1B C1B 28.71(9) . .
N2B Y1B C1B 28.73(9) . .
C45B Y1B C1B 111.26(10) . .
C38B Y1B C1B 126.09(11) . .
C30B Y1B C1B 118.55(11) . .
C44B Y1B C1B 140.63(9) . .
N1B Y1B Y1B 135.87(7) . 4_565
N2B Y1B Y1B 142.28(7) . 4_565
C45B Y1B Y1B 94.79(8) . 4_565
C38B Y1B Y1B 44.54(8) . 4_565
C30B Y1B Y1B 45.00(8) . 4_565
C44B Y1B Y1B 65.29(7) . 4_565
C1B Y1B Y1B 153.47(6) . 4_565
C1B N1B C2B 132.4(3) . .
C1B N1B Y1B 95.3(2) . .
C2B N1B Y1B 132.3(2) . .
C1B N2B C14B 127.8(3) . .
C1B N2B Y1B 94.8(2) . .
C14B N2B Y1B 136.9(2) . .
N2B C1B N1B 110.7(3) . .
N2B C1B C26B 124.0(3) . .
N1B C1B C26B 124.7(3) . .
N2B C1B Y1B 56.50(17) . .
N1B C1B Y1B 55.99(17) . .
C26B C1B Y1B 161.3(2) . .
C7B C2B C3B 121.2(3) . .
C7B C2B N1B 119.4(3) . .
C3B C2B N1B 118.9(3) . .
C4B C3B C2B 118.2(3) . .
C4B C3B C8B 120.1(3) . .
C2B C3B C8B 121.7(3) . .
C5B C4B C3B 122.3(3) . .
C4B C5B C6B 118.2(3) . .
C7B C6B C5B 122.5(3) . .
C6B C7B C2B 117.6(3) . .
C6B C7B C11B 120.4(3) . .
C2B C7B C11B 121.9(3) . .
C10B C8B C3B 114.2(3) . .
C10B C8B C9B 110.8(3) . .
C3B C8B C9B 111.1(3) . .
C7B C11B C13B 112.9(3) . .
C7B C11B C12B 110.8(3) . .
C13B C11B C12B 110.3(3) . .
C15B C14B N2B 120.5(3) . .
C15B C14B C19B 119.8(3) . .
N2B C14B C19B 119.0(3) . .
C16B C15B C14B 117.9(3) . .
C16B C15B C20B 120.3(3) . .
C14B C15B C20B 121.7(3) . .
C17B C16B C15B 122.0(3) . .
C16B C17B C18B 119.5(3) . .
C17B C18B C19B 122.1(3) . .
C18B C19B C14B 118.4(3) . .
C18B C19B C23B 120.6(3) . .
C14B C19B C23B 121.0(3) . .
C15B C20B C21B 113.4(3) . .
C15B C20B C22B 110.7(3) . .
C21B C20B C22B 109.8(3) . .
C19B C23B C25B 113.8(3) . .
C19B C23B C24B 109.8(3) . .
C25B C23B C24B 110.1(3) . .
C29B C26B C28B 106.7(3) . .
C29B C26B C27B 108.4(3) . .
C28B C26B C27B 107.5(3) . .
C29B C26B C1B 113.6(3) . .
C28B C26B C1B 113.1(3) . .
C27B C26B C1B 107.3(3) . .
C31B C30B Y1B 134.81(9) . 4_565
C31B C30B Y1B 134.81(9) . .
Y1B C30B Y1B 90.01(16) 4_565 .
C30B C31B C32B 177.7(6) . .
C37B C32B C33B 121.0(6) . .
C37B C32B C31B 121.3(5) . .
C33B C32B C31B 117.7(5) . .
C32B C33B C34B 117.4(6) . .
C35B C34B C33B 117.9(7) . .
C36B C35B C34B 125.1(7) . .
C35B C36B C37B 118.6(7) . .
C32B C37B C36B 120.0(6) . .
C39B C38B Y1B 134.39(8) . 4_565
C39B C38B Y1B 134.39(8) . .
Y1B C38B Y1B 90.92(15) 4_565 .
C38B C39B C40B 179.8(5) . .
C41B C40B C41B 119.8(5) . 4_565
C41B C40B C39B 120.0(2) . .
C41B C40B C39B 120.0(2) 4_565 .
C42B C41B C40B 119.9(4) . .
C41B C42B C43B 119.7(4) . .
C42B C43B C42B 120.9(5) . 4_565
C44B C44B C45B 176.4(2) 4_565 .
C44B C44B Y1B 114.71(7) 4_565 .
C45B C44B Y1B 61.72(18) . .
C44B C45B C46B 121.8(3) . .
C44B C45B Y1B 88.8(2) . .
C46B C45B Y1B 148.9(2) . .
C47B C46B C51B 116.2(3) . .
C47B C46B C45B 121.1(3) . .
C51B C46B C45B 122.6(3) . .
C48B C47B C46B 122.6(3) . .
C47B C48B C49B 119.9(4) . .
C50B C49B C48B 118.9(3) . .
C49B C50B C51B 121.0(3) . .
C50B C51B C46B 121.4(3) . .
C2S C1S C6S 121.7(4) . .
C1S C2S C3S 117.7(4) . .
C4S C3S C2S 119.4(5) . .
C5S C4S C3S 119.7(5) . .
C6S C5S C4S 123.3(5) . .
C5S C6S C1S 118.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1A N1A 2.308(3) .
Y1A N2A 2.337(3) .
Y1A C45A 2.371(4) .
Y1A C30A 2.467(4) .
Y1A C38A 2.490(4) .
Y1A C44A 2.688(3) .
Y1A C1A 2.778(3) .
Y1A Y1A 3.5145(7) 4_565
N1A C1A 1.341(4) .
N1A C2A 1.435(4) .
N2A C1A 1.349(4) .
N2A C14A 1.427(4) .
C1A C26A 1.538(5) .
C2A C3A 1.394(5) .
C2A C7A 1.395(5) .
C3A C4A 1.407(5) .
C3A C8A 1.516(5) .
C4A C5A 1.377(6) .
C5A C6A 1.360(5) .
C6A C7A 1.396(5) .
C7A C11A 1.519(5) .
C8A C10A 1.513(6) .
C8A C9A 1.524(6) .
C11A C12A 1.531(5) .
C11A C13A 1.558(5) .
C14A C19A 1.391(5) .
C14A C15A 1.426(5) .
C15A C16A 1.375(5) .
C15A C20A 1.525(5) .
C16A C17A 1.403(5) .
C17A C18A 1.337(5) .
C18A C19A 1.415(5) .
C19A C23A 1.504(5) .
C20A C22A 1.525(5) .
C20A C21A 1.563(5) .
C23A C24A 1.528(5) .
C23A C25A 1.550(5) .
C26A C27A 1.513(5) .
C26A C29A 1.540(5) .
C26A C28A 1.566(5) .
C30A C31A 1.238(8) .
C30A Y1A 2.467(4) 4_565
C31A C32A 1.477(8) .
C32A C37A 1.381(4) .
C32A C33A 1.389(4) .
C33A C34A 1.385(4) .
C34A C35A 1.368(4) .
C35A C36A 1.371(4) .
C36A C37A 1.416(4) .
C38A C39A 1.209(7) .
C38A Y1A 2.490(4) 4_565
C39A C40A 1.446(7) .
C40A C41A 1.392(4) 4_565
C40A C41A 1.392(4) .
C41A C42A 1.377(5) .
C42A C43A 1.388(5) .
C43A C42A 1.388(5) 4_565
C44A C44A 1.281(7) 4_565
C44A C45A 1.320(5) .
C45A C46A 1.489(5) .
C46A C47A 1.391(6) .
C46A C51A 1.400(5) .
C47A C48A 1.364(5) .
C48A C49A 1.370(6) .
C49A C50A 1.376(7) .
C50A C51A 1.368(6) .
Y1B N1B 2.317(3) .
Y1B N2B 2.329(3) .
Y1B C45B 2.367(3) .
Y1B C38B 2.467(3) .
Y1B C30B 2.486(3) .
Y1B C44B 2.687(3) .
Y1B C1B 2.783(3) .
Y1B Y1B 3.5162(7) 4_565
N1B C1B 1.343(4) .
N1B C2B 1.430(4) .
N2B C1B 1.342(4) .
N2B C14B 1.424(4) .
C1B C26B 1.551(4) .
C2B C7B 1.408(5) .
C2B C3B 1.413(5) .
C3B C4B 1.385(5) .
C3B C8B 1.524(5) .
C4B C5B 1.382(5) .
C5B C6B 1.398(5) .
C6B C7B 1.388(5) .
C7B C11B 1.509(5) .
C8B C10B 1.524(5) .
C8B C9B 1.527(5) .
C11B C13B 1.522(5) .
C11B C12B 1.540(5) .
C14B C15B 1.415(5) .
C14B C19B 1.427(5) .
C15B C16B 1.407(5) .
C15B C20B 1.493(5) .
C16B C17B 1.367(5) .
C17B C18B 1.377(5) .
C18B C19B 1.381(5) .
C19B C23B 1.514(5) .
C20B C21B 1.534(5) .
C20B C22B 1.545(5) .
C23B C25B 1.539(5) .
C23B C24B 1.547(5) .
C26B C29B 1.511(5) .
C26B C28B 1.533(5) .
C26B C27B 1.537(5) .
C30B C31B 1.222(7) .
C30B Y1B 2.486(3) 4_565
C31B C32B 1.453(7) .
C32B C37B 1.395(9) .
C32B C33B 1.395(8) .
C33B C34B 1.451(9) .
C34B C35B 1.364(9) .
C35B C36B 1.325(9) .
C36B C37B 1.400(9) .
C38B C39B 1.198(6) .
C38B Y1B 2.467(3) 4_565
C39B C40B 1.448(7) .
C40B C41B 1.398(4) .
C40B C41B 1.398(4) 4_565
C41B C42B 1.381(5) .
C42B C43B 1.386(5) .
C43B C42B 1.386(5) 4_565
C44B C44B 1.270(6) 4_565
C44B C45B 1.323(4) .
C45B C46B 1.475(4) .
C46B C47B 1.394(5) .
C46B C51B 1.394(5) .
C47B C48B 1.378(5) .
C48B C49B 1.383(5) .
C49B C50B 1.373(5) .
C50B C51B 1.384(5) .
C1S C2S 1.368(6) .
C1S C6S 1.378(4) .
C2S C3S 1.401(4) .
C3S C4S 1.361(7) .
C4S C5S 1.346(7) .
C5S C6S 1.318(6) .
