#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004525.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_7004525
loop_
_publ_author_name
'Zi, Guofu'
'Wang, Qiuwen'
'Xiang, Li'
'Song, Haibin'
_publ_section_title
;
 Lanthanide and group 4 metal complexes with new chiral biaryl-based
 NNO-donor ligands
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5930
_journal_page_last               5944
_journal_paper_doi               10.1039/b808238c
_journal_year                    2008
_chemical_formula_moiety         'C28 H34 N2 O2'
_chemical_formula_sum            'C28 H34 N2 O2'
_chemical_formula_weight         430.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 115.782(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3062(14)
_cell_length_b                   8.1494(10)
_cell_length_c                   13.4427(16)
_cell_measurement_reflns_used    2413
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     1213.9(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9175
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'None, Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2302
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0620
_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)+(0.0956P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                2072
_reflns_number_total             2302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808238c.txt
_cod_data_source_block           2H
_cod_original_cell_volume        1213.9(2)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7004525
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4174(3) 0.5605(4) 0.7630(3) 0.0409(8) Uani 1 1 d . . .
O2 O 0.7971(4) 0.6431(5) 0.9352(3) 0.0579(10) Uani 1 1 d . . .
H2 H 0.723(6) 0.652(9) 0.885(5) 0.087 Uiso 1 1 d . . .
N1 N 0.6144(3) 0.9226(4) 0.9497(3) 0.0354(8) Uani 1 1 d . . .
N2 N 0.8684(3) 0.8891(5) 1.0983(3) 0.0427(9) Uani 1 1 d . . .
H2A H 0.852(5) 0.811(7) 1.046(4) 0.051 Uiso 1 1 d . . .
C1 C 0.5114(4) 0.7938(5) 0.7321(3) 0.0313(10) Uani 1 1 d . . .
C2 C 0.4964(4) 0.6221(5) 0.7248(3) 0.0338(10) Uani 1 1 d . . .
C3 C 0.5581(4) 0.5258(6) 0.6814(4) 0.0404(11) Uani 1 1 d . . .
H3 H 0.5473 0.4102 0.6762 0.048 Uiso 1 1 calc R . .
C4 C 0.6360(4) 0.6015(6) 0.6458(4) 0.0429(11) Uani 1 1 d . . .
H4 H 0.6785 0.5353 0.6164 0.052 Uiso 1 1 calc R . .
C5 C 0.6541(4) 0.7699(6) 0.6515(4) 0.0381(11) Uani 1 1 d . A .
C6 C 0.5902(4) 0.8679(5) 0.6952(3) 0.0313(9) Uani 1 1 d . A .
C7 C 0.6057(4) 1.0521(5) 0.7022(4) 0.0350(10) Uani 1 1 d D . .
H7A H 0.5390 1.1011 0.6411 0.042 Uiso 0.612(14) 1 d PR A 1
H7B H 0.6036 1.0900 0.7690 0.042 Uiso 0.612(14) 1 d PR A 1
H7C H 0.5276 1.1016 0.6789 0.042 Uiso 0.388(14) 1 d PR A 2
H7D H 0.6534 1.0822 0.7780 0.042 Uiso 0.388(14) 1 d PR A 2
C8 C 0.7232(7) 1.1111(9) 0.6992(8) 0.038(2) Uani 0.612(14) 1 d PD A 1
H8A H 0.7214 1.2318 0.6906 0.045 Uiso 0.612(14) 1 calc PR A 1
H8B H 0.7933 1.0821 0.7692 0.045 Uiso 0.612(14) 1 calc PR A 1
C9 C 0.7353(10) 1.0292(9) 0.6020(9) 0.039(3) Uani 0.612(14) 1 d PD A 1
H9A H 0.6646 1.0579 0.5324 0.047 Uiso 0.612(14) 1 calc PR A 1
H9B H 0.8085 1.0711 0.5974 0.047 Uiso 0.612(14) 1 calc PR A 1
C8' C 0.6651(13) 1.1232(11) 0.6319(13) 0.042(4) Uani 0.388(14) 1 d PD A 2
H8'A H 0.6065 1.1223 0.5530 0.051 Uiso 0.388(14) 1 calc PR A 2
H8'B H 0.6894 1.2383 0.6539 0.051 Uiso 0.388(14) 1 calc PR A 2
C9' C 0.7761(10) 1.0215(13) 0.6480(15) 0.045(5) Uani 0.388(14) 1 d PD A 2
H9'A H 0.8140 1.0692 0.6030 0.054 Uiso 0.388(14) 1 calc PR A 2
H9'B H 0.8357 1.0265 0.7265 0.054 Uiso 0.388(14) 1 calc PR A 2
C10 C 0.7437(5) 0.8436(5) 0.6150(5) 0.0514(13) Uani 1 1 d D . .
H10A H 0.8237 0.8149 0.6680 0.062 Uiso 0.612(14) 1 d PR A 1
H10B H 0.7310 0.7957 0.5455 0.062 Uiso 0.612(14) 1 d PR A 1
H10C H 0.8165 0.7799 0.6465 0.062 Uiso 0.388(14) 1 d PR A 2
H10D H 0.7117 0.8347 0.5361 0.062 Uiso 0.388(14) 1 d PR A 2
C11 C 0.4368(4) 0.8927(5) 0.7739(4) 0.0315(9) Uani 1 1 d . . .
C12 C 0.4884(4) 0.9504(5) 0.8828(4) 0.0326(9) Uani 1 1 d . . .
C13 C 0.4150(4) 1.0321(5) 0.9227(4) 0.0371(10) Uani 1 1 d . . .
H13 H 0.4482 1.0694 0.9971 0.045 Uiso 1 1 calc R . .
C14 C 0.2950(4) 1.0583(6) 0.8541(4) 0.0423(11) Uani 1 1 d . . .
H14 H 0.2462 1.1124 0.8826 0.051 Uiso 1 1 calc R . .
C15 C 0.2431(4) 1.0082(5) 0.7449(4) 0.0381(10) Uani 1 1 d . B .
C16 C 0.3134(4) 0.9198(5) 0.7041(4) 0.0354(10) Uani 1 1 d . B .
C17 C 0.2594(4) 0.8539(6) 0.5875(4) 0.0417(11) Uani 1 1 d D . .
H17A H 0.3155 0.8708 0.5565 0.050 Uiso 0.626(14) 1 d PR B 1
H17B H 0.2479 0.7377 0.5902 0.050 Uiso 0.626(14) 1 d PR B 1
H17C H 0.2873 0.9183 0.5435 0.050 Uiso 0.374(14) 1 d PR B 2
H17D H 0.2869 0.7433 0.5888 0.050 Uiso 0.374(14) 1 d PR B 2
C18 C 0.1390(7) 0.9294(14) 0.5111(6) 0.054(3) Uani 0.626(14) 1 d PD B 1
H18A H 0.1006 0.8625 0.4430 0.065 Uiso 0.626(14) 1 calc PR B 1
H18B H 0.1522 1.0412 0.4897 0.065 Uiso 0.626(14) 1 calc PR B 1
C19 C 0.0550(6) 0.9381(13) 0.5685(6) 0.052(3) Uani 0.626(14) 1 d PD B 1
H19A H 0.0413 0.8261 0.5892 0.062 Uiso 0.626(14) 1 calc PR B 1
H19B H -0.0239 0.9840 0.5168 0.062 Uiso 0.626(14) 1 calc PR B 1
C18' C 0.1204(8) 0.8550(17) 0.5316(11) 0.047(4) Uani 0.374(14) 1 d PD B 2
H18C H 0.0895 0.7672 0.5633 0.056 Uiso 0.374(14) 1 calc PR B 2
H18D H 0.0905 0.8341 0.4514 0.056 Uiso 0.374(14) 1 calc PR B 2
C19' C 0.0745(11) 1.0233(17) 0.5499(8) 0.055(5) Uani 0.374(14) 1 d PD B 2
H19C H 0.1101 1.1119 0.5231 0.066 Uiso 0.374(14) 1 calc PR B 2
H19D H -0.0144 1.0287 0.5080 0.066 Uiso 0.374(14) 1 calc PR B 2
C20 C 0.1104(4) 1.0460(6) 0.6724(4) 0.0478(12) Uani 1 1 d D . .
H20A H 0.0658 1.0300 0.7150 0.057 Uiso 0.626(14) 1 d PR B 1
H20B H 0.1027 1.1592 0.6507 0.057 Uiso 0.626(14) 1 d PR B 1
H20C H 0.0615 0.9763 0.6940 0.057 Uiso 0.374(14) 1 d PR B 2
H20D H 0.0946 1.1576 0.6849 0.057 Uiso 0.374(14) 1 d PR B 2
C21 C 0.3913(5) 0.3887(6) 0.7499(5) 0.0592(15) Uani 1 1 d . . .
H21A H 0.4639 0.3266 0.7965 0.089 Uiso 1 1 calc R . .
H21B H 0.3654 0.3580 0.6724 0.089 Uiso 1 1 calc R . .
H21C H 0.3267 0.3639 0.7716 0.089 Uiso 1 1 calc R . .
C22 C 0.6717(4) 1.0311(6) 1.0239(4) 0.0401(10) Uani 1 1 d . . .
H22 H 0.6293 1.1262 1.0282 0.048 Uiso 1 1 calc R . .
C23 C 0.7955(4) 1.0154(6) 1.0997(4) 0.0414(11) Uani 1 1 d . . .
C24 C 0.8643(5) 1.1139(7) 1.1900(5) 0.0621(15) Uani 1 1 d . . .
H24 H 0.8375 1.2111 1.2115 0.074 Uiso 1 1 calc R . .
C25 C 0.9785(5) 1.0459(9) 1.2431(5) 0.0716(18) Uani 1 1 d . . .
H25 H 1.0437 1.0878 1.3073 0.086 Uiso 1 1 calc R . .
C26 C 0.9801(5) 0.9049(8) 1.1852(5) 0.0601(15) Uani 1 1 d . . .
H26 H 1.0467 0.8329 1.2028 0.072 Uiso 1 1 calc R . .
C27 C 0.8151(5) 0.4711(8) 0.9449(5) 0.0649(16) Uani 1 1 d . . .
H27A H 0.8091 0.4249 0.8746 0.078 Uiso 1 1 calc R . .
H27B H 0.7529 0.4184 0.9623 0.078 Uiso 1 1 calc R . .
C28 C 0.9386(6) 0.4397(9) 1.0362(5) 0.0732(18) Uani 1 1 d . . .
H28A H 0.9438 0.4868 1.1052 0.110 Uiso 1 1 calc R . .
H28B H 0.9995 0.4906 1.0176 0.110 Uiso 1 1 calc R . .
H28C H 0.9529 0.3211 1.0454 0.110 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C2 O1 C21 117.9(3) . . ?
C27 O2 H2 103(5) . . ?
C22 N1 C12 117.1(4) . . ?
C26 N2 C23 109.8(5) . . ?
C26 N2 H2A 122(3) . . ?
C23 N2 H2A 128(3) . . ?
C6 C1 C2 119.5(4) . . ?
C6 C1 C11 122.1(4) . . ?
C2 C1 C11 118.4(3) . . ?
O1 C2 C3 123.8(4) . . ?
O1 C2 C1 115.4(4) . . ?
C3 C2 C1 120.8(4) . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 C10 119.8(4) . . ?
C6 C5 C10 121.7(4) . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 C7 119.5(3) . . ?
C5 C6 C7 120.6(4) . . ?
C6 C7 C8' 114.6(5) . . ?
C6 C7 C8 113.7(4) . . ?
C8' C7 C8 33.2(5) . . ?
C6 C7 H7A 108.8 . . ?
C8' C7 H7A 77.0 . . ?
C8 C7 H7A 108.1 . . ?
C6 C7 H7B 108.9 . . ?
C8' C7 H7B 131.8 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 H7C 108.4 . . ?
C8' C7 H7C 108.5 . . ?
C8 C7 H7C 132.6 . . ?
H7A C7 H7C 35.3 . . ?
H7B C7 H7C 75.0 . . ?
C6 C7 H7D 108.8 . . ?
C8' C7 H7D 108.7 . . ?
C8 C7 H7D 78.5 . . ?
H7A C7 H7D 134.6 . . ?
H7B C7 H7D 34.8 . . ?
H7C C7 H7D 107.6 . . ?
C9 C8 C7 109.1(6) . . ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 111.3(6) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9' C8' C7 110.1(8) . . ?
C9' C8' H8'A 109.6 . . ?
C7 C8' H8'A 109.6 . . ?
C9' C8' H8'B 109.6 . . ?
C7 C8' H8'B 109.6 . . ?
H8'A C8' H8'B 108.2 . . ?
C10 C9' C8' 111.8(8) . . ?
C10 C9' H9'A 109.3 . . ?
C8' C9' H9'A 109.3 . . ?
C10 C9' H9'B 109.3 . . ?
C8' C9' H9'B 109.3 . . ?
H9'A C9' H9'B 107.9 . . ?
C5 C10 C9' 114.8(5) . . ?
C5 C10 C9 114.1(4) . . ?
C9' C10 C9 23.0(6) . . ?
C5 C10 H10A 108.5 . . ?
C9' C10 H10A 87.8 . . ?
C9 C10 H10A 108.9 . . ?
C5 C10 H10B 108.8 . . ?
C9' C10 H10B 125.7 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.7 . . ?
C5 C10 H10C 108.3 . . ?
C9' C10 H10C 108.2 . . ?
C9 C10 H10C 126.3 . . ?
H10A C10 H10C 23.3 . . ?
H10B C10 H10C 86.2 . . ?
C5 C10 H10D 108.8 . . ?
C9' C10 H10D 109.0 . . ?
C9 C10 H10D 88.5 . . ?
H10A C10 H10D 126.7 . . ?
H10B C10 H10D 23.1 . . ?
H10C C10 H10D 107.6 . . ?
C12 C11 C16 120.7(3) . . ?
C12 C11 C1 119.9(4) . . ?
C16 C11 C1 119.4(4) . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 N1 118.6(3) . . ?
C13 C12 N1 122.4(4) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 122.0(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 C20 119.3(4) . . ?
C16 C15 C20 121.5(4) . . ?
C15 C16 C11 119.1(4) . . ?
C15 C16 C17 121.3(4) . . ?
C11 C16 C17 119.7(3) . . ?
C16 C17 C18 114.7(4) . . ?
C16 C17 C18' 113.5(5) . . ?
C18 C17 C18' 28.1(5) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 108.8 . . ?
C18' C17 H17A 130.0 . . ?
C16 C17 H17B 108.5 . . ?
C18 C17 H17B 108.0 . . ?
C18' C17 H17B 82.8 . . ?
H17A C17 H17B 107.7 . . ?
C16 C17 H17C 109.4 . . ?
C18 C17 H17C 82.3 . . ?
C18' C17 H17C 108.3 . . ?
H17A C17 H17C 30.1 . . ?
H17B C17 H17C 131.3 . . ?
C16 C17 H17D 108.8 . . ?
C18 C17 H17D 128.7 . . ?
C18' C17 H17D 108.8 . . ?
H17A C17 H17D 80.1 . . ?
H17B C17 H17D 29.6 . . ?
H17C C17 H17D 107.8 . . ?
C17 C18 C19 110.5(6) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 110.7(6) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C17 C18' C19' 109.5(8) . . ?
C17 C18' H18C 109.8 . . ?
C19' C18' H18C 109.8 . . ?
C17 C18' H18D 109.8 . . ?
C19' C18' H18D 109.8 . . ?
H18C C18' H18D 108.2 . . ?
C20 C19' C18' 109.1(8) . . ?
C20 C19' H19C 109.9 . . ?
C18' C19' H19C 109.9 . . ?
C20 C19' H19D 109.9 . . ?
C18' C19' H19D 109.9 . . ?
H19C C19' H19D 108.3 . . ?
C19' C20 C15 113.2(5) . . ?
C19' C20 C19 30.7(5) . . ?
C15 C20 C19 113.2(4) . . ?
C19' C20 H20A 131.2 . . ?
C15 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C19' C20 H20B 81.0 . . ?
C15 C20 H20B 109.0 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C19' C20 H20C 109.3 . . ?
C15 C20 H20C 109.0 . . ?
C19 C20 H20C 81.2 . . ?
H20A C20 H20C 30.9 . . ?
H20B C20 H20C 132.0 . . ?
C19' C20 H20D 108.6 . . ?
C15 C20 H20D 108.8 . . ?
C19 C20 H20D 131.1 . . ?
H20A C20 H20D 79.2 . . ?
H20B C20 H20D 30.9 . . ?
H20C C20 H20D 107.8 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 123.2(4) . . ?
N1 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
N2 C23 C24 106.9(4) . . ?
N2 C23 C22 124.1(4) . . ?
C24 C23 C22 128.9(5) . . ?
C25 C24 C23 108.4(6) . . ?
C25 C24 H24 125.8 . . ?
C23 C24 H24 125.8 . . ?
C24 C25 C26 107.4(5) . . ?
C24 C25 H25 126.3 . . ?
C26 C25 H25 126.3 . . ?
N2 C26 C25 107.5(5) . . ?
N2 C26 H26 126.2 . . ?
C25 C26 H26 126.2 . . ?
O2 C27 C28 107.8(5) . . ?
O2 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
O2 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
O1 C2 1.376(5) . ?
O1 C21 1.430(6) . ?
O2 C27 1.417(8) . ?
O2 H2 0.87(7) . ?
N1 C22 1.290(6) . ?
N1 C12 1.432(5) . ?
N2 C26 1.369(7) . ?
N2 C23 1.371(6) . ?
N2 H2A 0.90(6) . ?
C1 C6 1.404(5) . ?
C1 C2 1.409(6) . ?
C1 C11 1.502(5) . ?
C2 C3 1.385(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(6) . ?
C5 C10 1.513(6) . ?
C6 C7 1.511(6) . ?
C7 C8' 1.538(9) . ?
C7 C8 1.541(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9601 . ?
C7 H7D 0.9599 . ?
C8 C9 1.531(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.520(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8' C9' 1.530(9) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9' C10 1.517(10) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C11 C12 1.400(6) . ?
C11 C16 1.412(6) . ?
C12 C13 1.403(5) . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(6) . ?
C15 C20 1.525(6) . ?
C16 C17 1.509(6) . ?
C17 C18 1.519(8) . ?
C17 C18' 1.541(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9601 . ?
C17 H17D 0.9600 . ?
C18 C19 1.536(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.537(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18' C19' 1.542(10) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20 1.519(9) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 H20D 0.9600 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.422(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(7) . ?
C24 C25 1.385(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.503(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O2 0.90(6) 1.92(6) 2.814(6) 172(5) .
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
C21 O1 C2 C3 -4.7(7) . . . . ?
C21 O1 C2 C1 175.2(4) . . . . ?
C6 C1 C2 O1 179.9(4) . . . . ?
C11 C1 C2 O1 -3.3(6) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
C11 C1 C2 C3 176.6(4) . . . . ?
O1 C2 C3 C4 -179.7(4) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C3 C4 C5 C10 177.8(4) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
C11 C1 C6 C5 -176.9(4) . . . . ?
C2 C1 C6 C7 179.6(4) . . . . ?
C11 C1 C6 C7 2.9(6) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C10 C5 C6 C1 -177.6(4) . . . . ?
C4 C5 C6 C7 -179.4(4) . . . . ?
C10 C5 C6 C7 2.6(7) . . . . ?
C1 C6 C7 C8' -164.0(7) . . . . ?
C5 C6 C7 C8' 15.8(9) . . . . ?
C1 C6 C7 C8 159.5(5) . . . . ?
C5 C6 C7 C8 -20.7(7) . . . . ?
C6 C7 C8 C9 49.5(9) . . . . ?
C8' C7 C8 C9 -49.7(7) . . . . ?
C7 C8 C9 C10 -62.0(10) . . . . ?
C6 C7 C8' C9' -46.1(14) . . . . ?
C8 C7 C8' C9' 50.1(9) . . . . ?
C7 C8' C9' C10 59.5(17) . . . . ?
C4 C5 C10 C9' -167.2(8) . . . . ?
C6 C5 C10 C9' 10.8(9) . . . . ?
C4 C5 C10 C9 167.5(6) . . . . ?
C6 C5 C10 C9 -14.6(8) . . . . ?
C8' C9' C10 C5 -42.0(15) . . . . ?
C8' C9' C10 C9 51.7(10) . . . . ?
C8 C9 C10 C5 44.4(10) . . . . ?
C8 C9 C10 C9' -52.6(11) . . . . ?
C6 C1 C11 C12 -81.5(5) . . . . ?
C2 C1 C11 C12 101.8(5) . . . . ?
C6 C1 C11 C16 101.4(5) . . . . ?
C2 C1 C11 C16 -75.3(5) . . . . ?
C16 C11 C12 C13 1.6(6) . . . . ?
C1 C11 C12 C13 -175.4(4) . . . . ?
C16 C11 C12 N1 -178.8(4) . . . . ?
C1 C11 C12 N1 4.2(5) . . . . ?
C22 N1 C12 C11 148.7(4) . . . . ?
C22 N1 C12 C13 -31.7(5) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
N1 C12 C13 C14 178.7(4) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C13 C14 C15 C16 3.5(7) . . . . ?
C13 C14 C15 C20 -178.0(4) . . . . ?
C14 C15 C16 C11 -3.5(6) . . . . ?
C20 C15 C16 C11 178.1(4) . . . . ?
C14 C15 C16 C17 176.4(4) . . . . ?
C20 C15 C16 C17 -2.0(6) . . . . ?
C12 C11 C16 C15 1.0(6) . . . . ?
C1 C11 C16 C15 178.0(4) . . . . ?
C12 C11 C16 C17 -179.0(4) . . . . ?
C1 C11 C16 C17 -1.9(6) . . . . ?
C15 C16 C17 C18 16.6(7) . . . . ?
C11 C16 C17 C18 -163.4(6) . . . . ?
C15 C16 C17 C18' -14.2(9) . . . . ?
C11 C16 C17 C18' 165.8(7) . . . . ?
C16 C17 C18 C19 -45.7(10) . . . . ?
C18' C17 C18 C19 48.4(9) . . . . ?
C17 C18 C19 C20 61.1(11) . . . . ?
C16 C17 C18' C19' 47.1(13) . . . . ?
C18 C17 C18' C19' -51.7(9) . . . . ?
C17 C18' C19' C20 -65.1(15) . . . . ?
C18' C19' C20 C15 48.9(13) . . . . ?
C18' C19' C20 C19 -47.8(8) . . . . ?
C14 C15 C20 C19' 165.5(7) . . . . ?
C16 C15 C20 C19' -16.1(9) . . . . ?
C14 C15 C20 C19 -161.1(6) . . . . ?
C16 C15 C20 C19 17.3(7) . . . . ?
C18 C19 C20 C19' 50.5(8) . . . . ?
C18 C19 C20 C15 -46.3(9) . . . . ?
C12 N1 C22 C23 176.8(4) . . . . ?
C26 N2 C23 C24 0.3(5) . . . . ?
C26 N2 C23 C22 -176.8(4) . . . . ?
N1 C22 C23 N2 3.7(7) . . . . ?
N1 C22 C23 C24 -172.8(5) . . . . ?
N2 C23 C24 C25 -0.3(6) . . . . ?
C22 C23 C24 C25 176.7(5) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C23 N2 C26 C25 -0.3(5) . . . . ?
C24 C25 C26 N2 0.1(6) . . . . ?
