#------------------------------------------------------------------------------
#$Date: 2022-11-28 11:34:03 +0200 (Mon, 28 Nov 2022) $
#$Revision: 279591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106270.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_8106270
loop_
_publ_author_name
'Zhou, Jinhui'
'Huang, Cuicui'
'Shi, Maojian'
'Liu, Jing'
'Ding, Lin'
_publ_section_title
;
 Crystal structure of
 2-[[4-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]phenyl]
 methyl]-1H-isoindole-1,3(2H)-dione, C28H29N3O3
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              711
_journal_page_last               714
_journal_paper_doi               10.1515/ncrs-2018-0034
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C28 H29 N3 O3'
_chemical_formula_sum            'C28 H29 N3 O3'
_chemical_formula_weight         455.54
_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
_cell_angle_alpha                107.142(3)
_cell_angle_beta                 92.773(3)
_cell_angle_gamma                104.240(3)
_cell_formula_units_Z            4
_cell_length_a                   8.2887(3)
_cell_length_b                   14.1977(5)
_cell_length_c                   21.3385(7)
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4220
_cell_measurement_theta_min      4.5590
_cell_volume                     2305.95(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω 18.00 44.00 1.00 1.00 -- 40.98 37.00 60.00 26 2 ω 88.00 115.00 1.00 1.00 -- 40.98 37.00 60.00 27 3 ω 101.00 165.00 1.00 1.00 -- 106.95 125.00 120.00 64 4 ω 115.00 141.00 1.00 1.00 -- 106.95 30.00 -30.00 26 5 ω 80.00 105.00 1.00 1.00 -- 106.95 30.00 -30.00 25 6 ω 73.00 133.00 1.00 1.00 -- 106.95 -45.00 0.00 60 7 ω 69.00 108.00 1.00 1.00 -- 106.95 -94.00 90.00 39 8 ω 76.00 140.00 1.00 1.00 -- 106.95 -77.00 150.00 64 9 ω 61.00 106.00 1.00 1.00 -- 106.95-125.00 90.00 45 10 ω 54.00 96.00 1.00 1.00 -- 40.98-125.00 -30.00 42 11 ω 41.00 121.00 1.00 1.00 -- 106.95-125.00 0.00 80 12 ω 36.00 130.00 1.00 1.00 -- 106.95 -61.00 120.00 94 13 ω 34.00 160.00 1.00 1.00 -- 106.95 -15.00 150.00 126 14 ω 33.00 116.00 1.00 1.00 -- 106.95 -30.00 -30.00 83 15 ω 90.00 147.00 1.00 1.00 -- 106.95 45.00-180.00 57 16 ω 3.00 28.00 1.00 1.00 -- 40.98 -99.00 -90.00 25 17 ω -26.00 65.00 1.00 1.00 -- 40.98 -37.00-120.00 91 18 ω -64.00 30.00 1.00 1.00 -- -40.98 57.00-180.00 94 19 ω -111.00 -18.00 1.00 1.00 -- -40.98 -57.00 30.00 93'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0089584000
_diffrn_orient_matrix_UB_12      0.0678708000
_diffrn_orient_matrix_UB_13      0.0702053000
_diffrn_orient_matrix_UB_21      -0.0945392000
_diffrn_orient_matrix_UB_22      -0.0956598000
_diffrn_orient_matrix_UB_23      0.0166701000
_diffrn_orient_matrix_UB_31      0.1684906000
_diffrn_orient_matrix_UB_32      -0.0131258000
_diffrn_orient_matrix_UB_33      0.0245032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.009
_diffrn_reflns_theta_min         3.399
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0555
_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)+(0.0954P)²+0.6185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1620
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7757
_reflns_number_total             8992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0034_suppl.cif
_cod_data_source_block           Methoxyphenyl
_cod_original_cell_volume        2305.97(15)
_cod_database_code               8106270
_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   0.875
_shelx_estimated_absorpt_t_min   0.820
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9A-N2A
 1.4 with sigma of 0.02
3. Others
 Sof(N2A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H10A)=Sof(H10B)=
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=
 Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(H16A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=1-FVAR(1)
 Sof(N2A')=Sof(C11')=Sof(H11A)=Sof(H11B)=Sof(C9')=Sof(H9'A)=Sof(H9'B)=
 Sof(C19')=Sof(H19')=Sof(C15')=Sof(H15')=Sof(H8AC)=Sof(H8AD)=Sof(H10C)=
 Sof(H10D)=Sof(C12')=Sof(H12C)=Sof(H12D)=Sof(C13')=Sof(H13C)=Sof(H13D)=
 Sof(C14')=Sof(H16B)=Sof(H18B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C11'(H11A,H11B), C9'(H9'A,H9'B), C8A(H8AA,H8AB), C8A(H8AC,H8AD), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12A,H12B),
 C12'(H12C,H12D), C13A(H13A,H13B), C13'(H13C,H13D), C20A(H20A,H20B), C8B(H8BA,
 H8BB), C9B(H9BA,H9BB), C10B(H10E,H10F), C11B(H11E,H11F), C12B(H12E,H12F),
 C13B(H13E,H13F), C20B(H20C,H20D)
4.b Aromatic/amide H refined with riding coordinates:
 C19'(H19'), C3A(H3A), C15'(H15'), C4A(H4A), C6A(H6A), C7A(H7A), C15A(H15A),
 C16A(H16A), C16A(H16B), C18A(H18A), C18A(H18B), C19A(H19A), C25A(H25A),
 C26A(H26A), C27A(H27A), C28A(H28A), C3B(H3B), C4B(H4B), C6B(H6B), C7B(H7B),
 C15B(H15B), C16B(H16C), C18B(H18C), C19B(H19B), C25B(H25B), C26B(H26B),
 C27B(H27B), C28B(H28B)
4.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
;
_olex2_date_sample_data_collection 2016-12-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.851
_oxdiff_exptl_absorpt_empirical_full_min 0.430
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
O1A O 0.94578(14) -0.38365(8) 0.02709(5) 0.0249(3) Uani 1 1 d . . . . .
O2A O 0.7976(2) 0.87148(10) 0.35045(7) 0.0473(4) Uani 1 1 d . . . . .
O3A O 1.18938(14) 0.85538(9) 0.50192(6) 0.0299(3) Uani 1 1 d . . . . .
N1A N 0.94977(16) 0.02636(10) 0.14359(7) 0.0237(3) Uani 1 1 d . . . . .
N2A N 1.0795(5) 0.2456(3) 0.1826(2) 0.0207(8) Uani 0.524(5) 1 d D . P A 1
N2A' N 1.0341(6) 0.2445(4) 0.2027(2) 0.0210(9) Uani 0.476(5) 1 d . . P A 2
N3A N 1.01801(18) 0.85778(10) 0.41402(7) 0.0272(3) Uani 1 1 d . . . . .
C11' C 0.9195(10) 0.1917(7) 0.1408(4) 0.0244(14) Uani 0.476(5) 1 d . . P A 2
H11A H 0.9262 0.2382 0.1138 0.029 Uiso 0.476(5) 1 calc R . P A 2
H11B H 0.8027 0.1732 0.1509 0.029 Uiso 0.476(5) 1 calc R . P A 2
C1A C 0.8588(2) -0.43917(12) -0.03772(8) 0.0303(4) Uani 1 1 d . . . . .
H1AA H 0.9023 -0.4030 -0.0686 0.045 Uiso 1 1 calc GR . . . .
H1AB H 0.7387 -0.4448 -0.0374 0.045 Uiso 1 1 calc GR . . . .
H1AC H 0.8758 -0.5079 -0.0517 0.045 Uiso 1 1 calc GR . . . .
C9' C 1.0179(15) 0.1794(11) 0.2448(6) 0.0255(18) Uani 0.476(5) 1 d . . P A 2
H9'A H 0.9020 0.1634 0.2562 0.031 Uiso 0.476(5) 1 calc R . P A 2
H9'B H 1.0964 0.2144 0.2863 0.031 Uiso 0.476(5) 1 calc R . P A 2
C2A C 0.94081(19) -0.28391(11) 0.05288(7) 0.0204(3) Uani 1 1 d . . . . .
C19' C 0.9713(15) 0.5926(8) 0.2262(6) 0.0229(17) Uani 0.476(5) 1 d . . P A 2
H19' H 0.9073 0.5688 0.1837 0.027 Uiso 0.476(5) 1 calc R . P A 2
C3A C 0.8420(2) -0.23776(11) 0.02391(8) 0.0230(3) Uani 1 1 d . . . . .
H3A H 0.7714 -0.2758 -0.0166 0.028 Uiso 1 1 calc R . . . .
C15' C 1.1387(16) 0.5655(11) 0.3111(6) 0.0236(18) Uani 0.476(5) 1 d . . P A 2
H15' H 1.1893 0.5215 0.3261 0.028 Uiso 0.476(5) 1 calc R . P A 2
C4A C 0.8467(2) -0.13597(12) 0.05431(8) 0.0234(3) Uani 1 1 d . . . . .
H4A H 0.7775 -0.1057 0.0343 0.028 Uiso 1 1 calc R . . . .
C5A C 0.95057(18) -0.07668(11) 0.11366(8) 0.0207(3) Uani 1 1 d . . . . .
C6A C 1.0476(2) -0.12532(12) 0.14237(8) 0.0231(3) Uani 1 1 d . . . . .
H6A H 1.1188 -0.0876 0.1828 0.028 Uiso 1 1 calc R . . . .
C7A C 1.0411(2) -0.22761(12) 0.11260(8) 0.0235(3) Uani 1 1 d . . . . .
H7A H 1.1061 -0.2593 0.1333 0.028 Uiso 1 1 calc R . . . .
C8A C 1.0596(2) 0.08108(12) 0.20599(8) 0.0267(3) Uani 1 1 d . . . . .
H8AA H 1.1775 0.0828 0.1994 0.032 Uiso 0.524(5) 1 calc R . P A 1
H8AB H 1.0277 0.0459 0.2391 0.032 Uiso 0.524(5) 1 calc R . P A 1
H8AC H 1.1773 0.0984 0.1968 0.032 Uiso 0.476(5) 1 calc R . P A 2
H8AD H 1.0504 0.0354 0.2336 0.032 Uiso 0.476(5) 1 calc R . P A 2
C9A C 1.0418(14) 0.1900(9) 0.2304(5) 0.0226(19) Uani 0.524(5) 1 d D . P A 1
H9AA H 0.9255 0.1872 0.2403 0.027 Uiso 0.524(5) 1 calc R . P A 1
H9AB H 1.1183 0.2283 0.2721 0.027 Uiso 0.524(5) 1 calc R . P A 1
C10A C 0.9680(2) 0.08854(12) 0.09916(9) 0.0340(4) Uani 1 1 d . . . . .
H10A H 1.0781 0.0907 0.0828 0.041 Uiso 0.524(5) 1 calc R . P A 1
H10B H 0.8807 0.0523 0.0604 0.041 Uiso 0.524(5) 1 calc R . P A 1
H10C H 0.8907 0.0524 0.0574 0.041 Uiso 0.476(5) 1 calc R . P A 2
H10D H 1.0846 0.1052 0.0887 0.041 Uiso 0.476(5) 1 calc R . P A 2
C11A C 0.9572(9) 0.1921(6) 0.1245(4) 0.0263(13) Uani 0.524(5) 1 d . . P A 1
H11C H 0.8430 0.1924 0.1360 0.032 Uiso 0.524(5) 1 calc R . P A 1
H11D H 0.9797 0.2267 0.0905 0.032 Uiso 0.524(5) 1 calc R . P A 1
C12A C 1.1014(4) 0.3553(2) 0.20940(14) 0.0215(8) Uani 0.524(5) 1 d . . P A 1
H12A H 1.1366 0.3859 0.1744 0.026 Uiso 0.524(5) 1 calc R . P A 1
H12B H 1.1954 0.3833 0.2460 0.026 Uiso 0.524(5) 1 calc R . P A 1
C12' C 0.9921(4) 0.3393(3) 0.23905(16) 0.0224(9) Uani 0.476(5) 1 d . . P A 2
H12C H 1.0570 0.3675 0.2838 0.027 Uiso 0.476(5) 1 calc R . P A 2
H12D H 0.8714 0.3225 0.2443 0.027 Uiso 0.476(5) 1 calc R . P A 2
C13A C 0.9512(4) 0.3926(3) 0.23565(17) 0.0271(9) Uani 0.524(5) 1 d . . P A 1
H13A H 0.8588 0.3717 0.1990 0.032 Uiso 0.524(5) 1 calc R . P A 1
H13B H 0.9100 0.3609 0.2695 0.032 Uiso 0.524(5) 1 calc R . P A 1
C13' C 1.0291(4) 0.4204(2) 0.20484(16) 0.0218(9) Uani 0.476(5) 1 d . . P A 2
H13C H 1.1355 0.4196 0.1858 0.026 Uiso 0.476(5) 1 calc R . P A 2
H13D H 0.9388 0.4020 0.1677 0.026 Uiso 0.476(5) 1 calc R . P A 2
C14A C 1.0034(6) 0.5084(4) 0.2658(3) 0.0235(9) Uani 0.524(5) 1 d . . P A 1
C14' C 1.0435(6) 0.5282(4) 0.2490(3) 0.0193(10) Uani 0.476(5) 1 d . . P A 2
C15A C 1.1130(14) 0.5582(10) 0.3253(5) 0.0237(15) Uani 0.524(5) 1 d . . P A 1
H15A H 1.1545 0.5188 0.3480 0.028 Uiso 0.524(5) 1 calc R . P A 1
C16A C 1.16131(19) 0.66520(12) 0.35148(8) 0.0252(3) Uani 1 1 d . . . . .
H16A H 1.2436 0.6966 0.3894 0.030 Uiso 0.524(5) 1 calc R . P A 1
H16B H 1.2192 0.6895 0.3951 0.030 Uiso 0.476(5) 1 calc R . P A 2
C17A C 1.0946(2) 0.72792(12) 0.32459(8) 0.0254(3) Uani 1 1 d . . . . .
C18A C 0.9932(2) 0.68498(14) 0.26392(8) 0.0299(4) Uani 1 1 d . . . . .
H18A H 0.9539 0.7257 0.2417 0.036 Uiso 0.524(5) 1 calc R . P A 1
H18B H 0.9363 0.7268 0.2494 0.036 Uiso 0.476(5) 1 calc R . P A 2
C19A C 0.9496(14) 0.5703(7) 0.2356(5) 0.0267(17) Uani 0.524(5) 1 d . . P A 1
H19A H 0.8805 0.5386 0.1941 0.032 Uiso 0.524(5) 1 calc R . P A 1
C20A C 1.1281(2) 0.84018(13) 0.36258(9) 0.0313(4) Uani 1 1 d . . . . .
H20A H 1.2466 0.8675 0.3833 0.038 Uiso 1 1 calc R . . . .
H20B H 1.1107 0.8778 0.3316 0.038 Uiso 1 1 calc R . . . .
C21A C 1.0573(2) 0.86139(11) 0.47903(8) 0.0246(3) Uani 1 1 d . . . . .
C22A C 0.9060(2) 0.87468(11) 0.51214(9) 0.0265(4) Uani 1 1 d . . . . .
C23A C 0.7877(2) 0.88043(12) 0.46622(9) 0.0323(4) Uani 1 1 d . . . . .
C24A C 0.8588(2) 0.86972(12) 0.40250(9) 0.0328(4) Uani 1 1 d . . . . .
C25A C 0.6336(2) 0.89313(13) 0.48208(11) 0.0395(5) Uani 1 1 d . . . . .
H25A H 0.5535 0.8976 0.4505 0.047 Uiso 1 1 calc R . . . .
C26A C 0.6000(2) 0.89916(13) 0.54612(11) 0.0412(5) Uani 1 1 d . . . . .
H26A H 0.4947 0.9078 0.5586 0.049 Uiso 1 1 calc R . . . .
C27A C 0.7182(2) 0.89271(12) 0.59240(10) 0.0365(4) Uani 1 1 d . . . . .
H27A H 0.6919 0.8967 0.6358 0.044 Uiso 1 1 calc R . . . .
C28A C 0.8743(2) 0.88050(12) 0.57597(9) 0.0297(4) Uani 1 1 d . . . . .
H28A H 0.9554 0.8764 0.6073 0.036 Uiso 1 1 calc R . . . .
O1B O 0.56914(15) 0.12963(8) 0.02880(6) 0.0291(3) Uani 1 1 d . . . . .
O2B O 0.32758(16) 1.37770(9) 0.35041(6) 0.0342(3) Uani 1 1 d . . . . .
O3B O 0.71048(14) 1.35501(8) 0.50275(6) 0.0266(3) Uani 1 1 d . . . . .
N1B N 0.50624(17) 0.52587(10) 0.14323(6) 0.0230(3) Uani 1 1 d . . . . .
N2B N 0.54660(16) 0.73918(10) 0.20929(6) 0.0236(3) Uani 1 1 d . . . . .
N3B N 0.54339(17) 1.35925(9) 0.41422(6) 0.0227(3) Uani 1 1 d . . . . .
C1B C 0.6537(2) 0.10623(12) -0.02816(9) 0.0318(4) Uani 1 1 d . . . . .
H1BA H 0.6085 0.1303 -0.0620 0.048 Uiso 1 1 calc GR . . . .
H1BB H 0.6366 0.0320 -0.0457 0.048 Uiso 1 1 calc GR . . . .
H1BC H 0.7740 0.1404 -0.0159 0.048 Uiso 1 1 calc GR . . . .
C2B C 0.5687(2) 0.22982(12) 0.05615(8) 0.0238(3) Uani 1 1 d . . . . .
C3B C 0.4727(2) 0.24935(12) 0.10800(8) 0.0265(3) Uani 1 1 d . . . . .
H3B H 0.4167 0.1947 0.1229 0.032 Uiso 1 1 calc R . . . .
C4B C 0.4577(2) 0.34620(12) 0.13785(8) 0.0262(3) Uani 1 1 d . . . . .
H4B H 0.3918 0.3574 0.1731 0.031 Uiso 1 1 calc R . . . .
C5B C 0.53832(19) 0.42921(11) 0.11704(8) 0.0221(3) Uani 1 1 d . . . . .
C6B C 0.6544(2) 0.31085(12) 0.03646(8) 0.0247(3) Uani 1 1 d . . . . .
H6B H 0.7232 0.2996 0.0022 0.030 Uiso 1 1 calc R . . . .
C7B C 0.6394(2) 0.40946(12) 0.06723(8) 0.0241(3) Uani 1 1 d . . . . .
H7B H 0.7001 0.4646 0.0537 0.029 Uiso 1 1 calc R . . . .
C8B C 0.5154(2) 0.56668(12) 0.21542(8) 0.0247(3) Uani 1 1 d . . . . .
H8BA H 0.6330 0.5835 0.2358 0.030 Uiso 1 1 calc R . . . .
H8BB H 0.4463 0.5138 0.2319 0.030 Uiso 1 1 calc R . . . .
C9B C 0.4535(2) 0.66164(13) 0.23565(8) 0.0272(3) Uani 1 1 d . . . . .
H9BA H 0.3327 0.6435 0.2191 0.033 Uiso 1 1 calc R . . . .
H9BB H 0.4668 0.6895 0.2845 0.033 Uiso 1 1 calc R . . . .
C10B C 0.5867(2) 0.60463(11) 0.11490(8) 0.0239(3) Uani 1 1 d . . . . .
H10E H 0.5657 0.5763 0.0660 0.029 Uiso 1 1 calc R . . . .
H10F H 0.7095 0.6250 0.1283 0.029 Uiso 1 1 calc R . . . .
C11B C 0.5207(2) 0.69801(12) 0.13750(8) 0.0256(3) Uani 1 1 d . . . . .
H11E H 0.5797 0.7509 0.1187 0.031 Uiso 1 1 calc R . . . .
H11F H 0.3994 0.6790 0.1213 0.031 Uiso 1 1 calc R . . . .
C12B C 0.5018(2) 0.83553(12) 0.23444(8) 0.0269(4) Uani 1 1 d . . . . .
H12E H 0.5086 0.8552 0.2832 0.032 Uiso 1 1 calc R . . . .
H12F H 0.3845 0.8260 0.2164 0.032 Uiso 1 1 calc R . . . .
C13B C 0.6177(2) 0.92125(12) 0.21539(8) 0.0296(4) Uani 1 1 d . . . . .
H13E H 0.7343 0.9162 0.2209 0.035 Uiso 1 1 calc R . . . .
H13F H 0.5865 0.9109 0.1680 0.035 Uiso 1 1 calc R . . . .
C14B C 0.6133(2) 1.02780(12) 0.25517(8) 0.0285(4) Uani 1 1 d . . . . .
C15B C 0.6892(2) 1.07132(13) 0.32061(9) 0.0315(4) Uani 1 1 d . . . . .
H15B H 0.7331 1.0308 0.3416 0.038 Uiso 1 1 calc R . . . .
C16B C 0.7020(2) 1.17229(13) 0.35566(8) 0.0286(4) Uani 1 1 d . . . . .
H16C H 0.7567 1.2007 0.3999 0.034 Uiso 1 1 calc R . . . .
C17B C 0.6351(2) 1.23266(12) 0.32645(8) 0.0252(3) Uani 1 1 d . . . . .
C18B C 0.5519(2) 1.18875(13) 0.26246(8) 0.0296(4) Uani 1 1 d . . . . .
H18C H 0.5010 1.2280 0.2427 0.036 Uiso 1 1 calc R . . . .
C19B C 0.5424(2) 1.08763(13) 0.22695(8) 0.0308(4) Uani 1 1 d . . . . .
H19B H 0.4868 1.0590 0.1829 0.037 Uiso 1 1 calc R . . . .
C20B C 0.6566(2) 1.34422(12) 0.36389(8) 0.0256(3) Uani 1 1 d . . . . .
H20C H 0.7740 1.3756 0.3855 0.031 Uiso 1 1 calc R . . . .
H20D H 0.6359 1.3800 0.3322 0.031 Uiso 1 1 calc R . . . .
C21B C 0.58003(19) 1.36151(11) 0.47926(8) 0.0212(3) Uani 1 1 d . . . . .
C22B C 0.42716(19) 1.37450(11) 0.51130(8) 0.0228(3) Uani 1 1 d . . . . .
C23B C 0.3107(2) 1.38106(11) 0.46484(8) 0.0248(3) Uani 1 1 d . . . . .
C24B C 0.3856(2) 1.37274(11) 0.40207(8) 0.0251(3) Uani 1 1 d . . . . .
C25B C 0.1554(2) 1.39275(12) 0.47970(10) 0.0306(4) Uani 1 1 d . . . . .
H25B H 0.0764 1.3975 0.4478 0.037 Uiso 1 1 calc R . . . .
C26B C 0.1191(2) 1.39735(12) 0.54339(10) 0.0331(4) Uani 1 1 d . . . . .
H26B H 0.0127 1.4047 0.5551 0.040 Uiso 1 1 calc R . . . .
C27B C 0.2358(2) 1.39136(12) 0.59014(9) 0.0316(4) Uani 1 1 d . . . . .
H27B H 0.2079 1.3951 0.6333 0.038 Uiso 1 1 calc R . . . .
C28B C 0.3931(2) 1.38002(11) 0.57477(8) 0.0262(3) Uani 1 1 d . . . . .
H28B H 0.4734 1.3763 0.6066 0.031 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2A O1A C1A 116.83(12) . .
C5A N1A C8A 116.04(12) . .
C5A N1A C10A 114.83(13) . .
C8A N1A C10A 110.93(13) . .
C11A N2A C9A 107.4(6) . .
C11A N2A C12A 115.9(4) . .
C12A N2A C9A 114.4(6) . .
C11' N2A' C12' 110.1(4) . .
C9' N2A' C11' 110.2(7) . .
C9' N2A' C12' 107.9(6) . .
C21A N3A C20A 124.48(14) . .
C24A N3A C20A 123.28(15) . .
C24A N3A C21A 112.21(15) . .
N2A' C11' H11A 109.5 . .
N2A' C11' H11B 109.5 . .
N2A' C11' C10A 110.5(6) . .
H11A C11' H11B 108.1 . .
C10A C11' H11A 109.5 . .
C10A C11' H11B 109.5 . .
O1A C1A H1AA 109.5 . .
O1A C1A H1AB 109.5 . .
O1A C1A H1AC 109.5 . .
H1AA C1A H1AB 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
N2A' C9' H9'A 110.3 . .
N2A' C9' H9'B 110.3 . .
N2A' C9' C8A 107.1(7) . .
H9'A C9' H9'B 108.5 . .
C8A C9' H9'A 110.3 . .
C8A C9' H9'B 110.3 . .
O1A C2A C3A 124.67(13) . .
O1A C2A C7A 116.08(13) . .
C7A C2A C3A 119.25(14) . .
C14' C19' H19' 120.8 . .
C18A C19' H19' 120.8 . .
C18A C19' C14' 118.4(10) . .
C2A C3A H3A 120.0 . .
C4A C3A C2A 119.92(14) . .
C4A C3A H3A 120.0 . .
C14' C15' H15' 119.2 . .
C16A C15' H15' 119.2 . .
C16A C15' C14' 121.6(10) . .
C3A C4A H4A 119.1 . .
C3A C4A C5A 121.89(14) . .
C5A C4A H4A 119.1 . .
C4A C5A N1A 120.14(14) . .
C4A C5A C6A 117.13(13) . .
C6A C5A N1A 122.68(13) . .
C5A C6A H6A 119.5 . .
C7A C6A C5A 121.09(14) . .
C7A C6A H6A 119.5 . .
C2A C7A C6A 120.68(14) . .
C2A C7A H7A 119.7 . .
C6A C7A H7A 119.7 . .
N1A C8A C9' 113.1(5) . .
N1A C8A H8AA 110.0 . .
N1A C8A H8AB 110.0 . .
N1A C8A H8AC 109.0 . .
N1A C8A H8AD 109.0 . .
N1A C8A C9A 108.4(4) . .
C9' C8A H8AC 109.0 . .
C9' C8A H8AD 109.0 . .
H8AA C8A H8AB 108.4 . .
H8AC C8A H8AD 107.8 . .
C9A C8A H8AA 110.0 . .
C9A C8A H8AB 110.0 . .
N2A C9A C8A 113.1(6) . .
N2A C9A H9AA 108.9 . .
N2A C9A H9AB 108.9 . .
C8A C9A H9AA 108.9 . .
C8A C9A H9AB 108.9 . .
H9AA C9A H9AB 107.8 . .
N1A C10A C11' 104.0(3) . .
N1A C10A H10A 107.7 . .
N1A C10A H10B 107.7 . .
N1A C10A H10C 111.0 . .
N1A C10A H10D 111.0 . .
C11' C10A H10C 111.0 . .
C11' C10A H10D 111.0 . .
H10A C10A H10B 107.1 . .
H10C C10A H10D 109.0 . .
C11A C10A N1A 118.4(3) . .
C11A C10A H10A 107.7 . .
C11A C10A H10B 107.7 . .
N2A C11A H11C 109.9 . .
N2A C11A H11D 109.9 . .
C10A C11A N2A 108.7(6) . .
C10A C11A H11C 109.9 . .
C10A C11A H11D 109.9 . .
H11C C11A H11D 108.3 . .
N2A C12A H12A 107.7 . .
N2A C12A H12B 107.7 . .
N2A C12A C13A 118.3(3) . .
H12A C12A H12B 107.1 . .
C13A C12A H12A 107.7 . .
C13A C12A H12B 107.7 . .
N2A' C12' H12C 109.0 . .
N2A' C12' H12D 109.0 . .
N2A' C12' C13' 113.1(3) . .
H12C C12' H12D 107.8 . .
C13' C12' H12C 109.0 . .
C13' C12' H12D 109.0 . .
C12A C13A H13A 109.7 . .
C12A C13A H13B 109.7 . .
H13A C13A H13B 108.2 . .
C14A C13A C12A 109.9(3) . .
C14A C13A H13A 109.7 . .
C14A C13A H13B 109.7 . .
C12' C13' H13C 108.6 . .
C12' C13' H13D 108.6 . .
H13C C13' H13D 107.6 . .
C14' C13' C12' 114.8(3) . .
C14' C13' H13C 108.6 . .
C14' C13' H13D 108.6 . .
C15A C14A C13A 121.8(6) . .
C19A C14A C13A 121.8(6) . .
C19A C14A C15A 116.4(8) . .
C19' C14' C15' 119.6(9) . .
C19' C14' C13' 120.3(7) . .
C15' C14' C13' 120.0(7) . .
C14A C15A H15A 119.7 . .
C16A C15A C14A 120.6(9) . .
C16A C15A H15A 119.7 . .
C15' C16A H16B 121.8 . .
C15' C16A C17A 116.3(6) . .
C15A C16A H16A 118.4 . .
C17A C16A C15A 123.2(5) . .
C17A C16A H16A 118.4 . .
C17A C16A H16B 121.8 . .
C16A C17A C20A 119.77(15) . .
C18A C17A C16A 119.20(15) . .
C18A C17A C20A 121.00(15) . .
C19' C18A C17A 124.4(6) . .
C19' C18A H18B 117.8 . .
C17A C18A H18A 122.0 . .
C17A C18A H18B 117.8 . .
C17A C18A C19A 115.9(5) . .
C19A C18A H18A 122.0 . .
C14A C19A C18A 124.1(9) . .
C14A C19A H19A 117.9 . .
C18A C19A H19A 117.9 . .
N3A C20A C17A 111.82(14) . .
N3A C20A H20A 109.3 . .
N3A C20A H20B 109.3 . .
C17A C20A H20A 109.3 . .
C17A C20A H20B 109.3 . .
H20A C20A H20B 107.9 . .
O3A C21A N3A 125.11(16) . .
O3A C21A C22A 129.05(16) . .
N3A C21A C22A 105.84(14) . .
C23A C22A C21A 107.85(16) . .
C28A C22A C21A 130.64(15) . .
C28A C22A C23A 121.50(17) . .
C22A C23A C24A 108.22(16) . .
C25A C23A C22A 121.72(19) . .
C25A C23A C24A 130.06(17) . .
O2A C24A N3A 124.7(2) . .
O2A C24A C23A 129.42(18) . .
N3A C24A C23A 105.86(14) . .
C23A C25A H25A 121.3 . .
C23A C25A C26A 117.42(18) . .
C26A C25A H25A 121.3 . .
C25A C26A H26A 119.5 . .
C25A C26A C27A 121.09(18) . .
C27A C26A H26A 119.5 . .
C26A C27A H27A 119.5 . .
C28A C27A C26A 121.0(2) . .
C28A C27A H27A 119.5 . .
C22A C28A C27A 117.21(17) . .
C22A C28A H28A 121.4 . .
C27A C28A H28A 121.4 . .
C2B O1B C1B 116.84(13) . .
C5B N1B C8B 117.09(13) . .
C5B N1B C10B 115.85(12) . .
C10B N1B C8B 111.94(12) . .
C9B N2B C11B 108.58(12) . .
C9B N2B C12B 111.57(13) . .
C11B N2B C12B 113.16(13) . .
C21B N3B C20B 124.41(13) . .
C24B N3B C20B 123.20(14) . .
C24B N3B C21B 112.39(13) . .
O1B C1B H1BA 109.5 . .
O1B C1B H1BB 109.5 . .
O1B C1B H1BC 109.5 . .
H1BA C1B H1BB 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
O1B C2B C3B 115.81(14) . .
O1B C2B C6B 125.41(15) . .
C6B C2B C3B 118.77(15) . .
C2B C3B H3B 119.4 . .
C4B C3B C2B 121.20(15) . .
C4B C3B H3B 119.4 . .
C3B C4B H4B 119.4 . .
C3B C4B C5B 121.14(15) . .
C5B C4B H4B 119.4 . .
C4B C5B N1B 120.24(14) . .
C7B C5B N1B 122.61(14) . .
C7B C5B C4B 117.00(14) . .
C2B C6B H6B 120.1 . .
C2B C6B C7B 119.78(15) . .
C7B C6B H6B 120.1 . .
C5B C7B C6B 122.01(15) . .
C5B C7B H7B 119.0 . .
C6B C7B H7B 119.0 . .
N1B C8B H8BA 109.4 . .
N1B C8B H8BB 109.4 . .
N1B C8B C9B 111.30(13) . .
H8BA C8B H8BB 108.0 . .
C9B C8B H8BA 109.4 . .
C9B C8B H8BB 109.4 . .
N2B C9B C8B 110.86(13) . .
N2B C9B H9BA 109.5 . .
N2B C9B H9BB 109.5 . .
C8B C9B H9BA 109.5 . .
C8B C9B H9BB 109.5 . .
H9BA C9B H9BB 108.1 . .
N1B C10B H10E 109.4 . .
N1B C10B H10F 109.4 . .
N1B C10B C11B 111.35(13) . .
H10E C10B H10F 108.0 . .
C11B C10B H10E 109.4 . .
C11B C10B H10F 109.4 . .
N2B C11B C10B 110.16(13) . .
N2B C11B H11E 109.6 . .
N2B C11B H11F 109.6 . .
C10B C11B H11E 109.6 . .
C10B C11B H11F 109.6 . .
H11E C11B H11F 108.1 . .
N2B C12B H12E 109.3 . .
N2B C12B H12F 109.3 . .
N2B C12B C13B 111.50(13) . .
H12E C12B H12F 108.0 . .
C13B C12B H12E 109.3 . .
C13B C12B H12F 109.3 . .
C12B C13B H13E 108.7 . .
C12B C13B H13F 108.7 . .
H13E C13B H13F 107.6 . .
C14B C13B C12B 114.36(14) . .
C14B C13B H13E 108.7 . .
C14B C13B H13F 108.7 . .
C15B C14B C13B 120.45(15) . .
C19B C14B C13B 121.52(15) . .
C19B C14B C15B 117.93(15) . .
C14B C15B H15B 119.3 . .
C16B C15B C14B 121.35(15) . .
C16B C15B H15B 119.3 . .
C15B C16B H16C 119.8 . .
C15B C16B C17B 120.36(15) . .
C17B C16B H16C 119.8 . .
C16B C17B C20B 120.08(14) . .
C18B C17B C16B 118.81(14) . .
C18B C17B C20B 121.10(14) . .
C17B C18B H18C 119.7 . .
C17B C18B C19B 120.52(15) . .
C19B C18B H18C 119.7 . .
C14B C19B H19B 119.5 . .
C18B C19B C14B 120.91(15) . .
C18B C19B H19B 119.5 . .
N3B C20B C17B 112.93(13) . .
N3B C20B H20C 109.0 . .
N3B C20B H20D 109.0 . .
C17B C20B H20C 109.0 . .
C17B C20B H20D 109.0 . .
H20C C20B H20D 107.8 . .
O3B C21B N3B 125.32(14) . .
O3B C21B C22B 129.12(15) . .
N3B C21B C22B 105.56(13) . .
C23B C22B C21B 108.01(14) . .
C28B C22B C21B 130.46(15) . .
C28B C22B C23B 121.53(15) . .
C22B C23B C24B 108.17(14) . .
C25B C23B C22B 121.69(17) . .
C25B C23B C24B 130.14(16) . .
O2B C24B N3B 125.04(16) . .
O2B C24B C23B 129.12(16) . .
N3B C24B C23B 105.83(14) . .
C23B C25B H25B 121.4 . .
C23B C25B C26B 117.26(17) . .
C26B C25B H25B 121.4 . .
C25B C26B H26B 119.4 . .
C27B C26B C25B 121.19(16) . .
C27B C26B H26B 119.4 . .
C26B C27B H27B 119.4 . .
C26B C27B C28B 121.17(17) . .
C28B C27B H27B 119.4 . .
C22B C28B C27B 117.15(16) . .
C22B C28B H28B 121.4 . .
C27B C28B H28B 121.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C1A 1.4264(19) .
O1A C2A 1.3717(17) .
O2A C24A 1.208(2) .
O3A C21A 1.210(2) .
N1A C5A 1.4151(18) .
N1A C8A 1.460(2) .
N1A C10A 1.464(2) .
N2A C9A 1.466(7) .
N2A C11A 1.444(9) .
N2A C12A 1.453(5) .
N2A' C11' 1.467(10) .
N2A' C9' 1.456(10) .
N2A' C12' 1.475(6) .
N3A C20A 1.465(2) .
N3A C21A 1.393(2) .
N3A C24A 1.391(2) .
C11' H11A 0.9900 .
C11' H11B 0.9900 .
C11' C10A 1.629(8) .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C9' H9'A 0.9900 .
C9' H9'B 0.9900 .
C9' C8A 1.529(14) .
C2A C3A 1.391(2) .
C2A C7A 1.387(2) .
C19' H19' 0.9500 .
C19' C14' 1.392(12) .
C19' C18A 1.284(13) .
C3A H3A 0.9500 .
C3A C4A 1.389(2) .
C15' H15' 0.9500 .
C15' C14' 1.393(15) .
C15' C16A 1.384(15) .
C4A H4A 0.9500 .
C4A C5A 1.401(2) .
C5A C6A 1.405(2) .
C6A H6A 0.9500 .
C6A C7A 1.389(2) .
C7A H7A 0.9500 .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C8A H8AC 0.9900 .
C8A H8AD 0.9900 .
C8A C9A 1.527(13) .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C10A C11A 1.436(8) .
C11A H11C 0.9900 .
C11A H11D 0.9900 .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C12A C13A 1.537(4) .
C12' H12C 0.9900 .
C12' H12D 0.9900 .
C12' C13' 1.515(5) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C13A C14A 1.518(6) .
C13' H13C 0.9900 .
C13' H13D 0.9900 .
C13' C14' 1.514(6) .
C14A C15A 1.408(14) .
C14A C19A 1.374(10) .
C15A H15A 0.9500 .
C15A C16A 1.400(13) .
C16A H16A 0.9500 .
C16A H16B 0.9500 .
C16A C17A 1.393(2) .
C17A C18A 1.390(2) .
C17A C20A 1.508(2) .
C18A H18A 0.9500 .
C18A H18B 0.9500 .
C18A C19A 1.502(10) .
C19A H19A 0.9500 .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C21A C22A 1.493(2) .
C22A C23A 1.387(2) .
C22A C28A 1.382(3) .
C23A C24A 1.489(3) .
C23A C25A 1.377(3) .
C25A H25A 0.9500 .
C25A C26A 1.390(3) .
C26A H26A 0.9500 .
C26A C27A 1.396(3) .
C27A H27A 0.9500 .
C27A C28A 1.395(3) .
C28A H28A 0.9500 .
O1B C1B 1.427(2) .
O1B C2B 1.3702(18) .
O2B C24B 1.209(2) .
O3B C21B 1.205(2) .
N1B C5B 1.4171(19) .
N1B C8B 1.468(2) .
N1B C10B 1.460(2) .
N2B C9B 1.454(2) .
N2B C11B 1.454(2) .
N2B C12B 1.4608(19) .
N3B C20B 1.463(2) .
N3B C21B 1.395(2) .
N3B C24B 1.391(2) .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
C2B C3B 1.396(2) .
C2B C6B 1.384(2) .
C3B H3B 0.9500 .
C3B C4B 1.374(2) .
C4B H4B 0.9500 .
C4B C5B 1.408(2) .
C5B C7B 1.392(2) .
C6B H6B 0.9500 .
C6B C7B 1.399(2) .
C7B H7B 0.9500 .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
C8B C9B 1.512(2) .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C10B H10E 0.9900 .
C10B H10F 0.9900 .
C10B C11B 1.515(2) .
C11B H11E 0.9900 .
C11B H11F 0.9900 .
C12B H12E 0.9900 .
C12B H12F 0.9900 .
C12B C13B 1.525(2) .
C13B H13E 0.9900 .
C13B H13F 0.9900 .
C13B C14B 1.511(2) .
C14B C15B 1.394(2) .
C14B C19B 1.394(2) .
C15B H15B 0.9500 .
C15B C16B 1.382(2) .
C16B H16C 0.9500 .
C16B C17B 1.395(2) .
C17B C18B 1.387(2) .
C17B C20B 1.510(2) .
C18B H18C 0.9500 .
C18B C19B 1.392(2) .
C19B H19B 0.9500 .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
C21B C22B 1.494(2) .
C22B C23B 1.389(2) .
C22B C28B 1.380(2) .
C23B C24B 1.489(2) .
C23B C25B 1.378(2) .
C25B H25B 0.9500 .
C25B C26B 1.392(3) .
C26B H26B 0.9500 .
C26B C27B 1.391(3) .
C27B H27B 0.9500 .
C27B C28B 1.396(2) .
C28B H28B 0.9500 .
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
O1A C2A C3A C4A -179.95(14) . . . .
O1A C2A C7A C6A 178.85(14) . . . .
O3A C21A C22A C23A 178.26(15) . . . .
O3A C21A C22A C28A -2.2(3) . . . .
N1A C5A C6A C7A 177.92(14) . . . .
N1A C8A C9A N2A -57.0(8) . . . .
N1A C10A C11A N2A 55.5(5) . . . .
N2A C12A C13A C14A 176.0(3) . . . .
N2A' C11' C10A N1A 60.4(5) . . . .
N2A' C9' C8A N1A -59.1(8) . . . .
N2A' C12' C13' C14' -160.8(3) . . . .
N3A C21A C22A C23A -1.25(16) . . . .
N3A C21A C22A C28A 178.30(15) . . . .
C11' N2A' C9' C8A 59.1(9) . . . .
C11' N2A' C12' C13' -68.3(5) . . . .
C1A O1A C2A C3A 7.9(2) . . . .
C1A O1A C2A C7A -173.00(14) . . . .
C9' N2A' C11' C10A -62.7(7) . . . .
C9' N2A' C12' C13' 171.4(6) . . . .
C2A C3A C4A C5A 0.8(2) . . . .
C3A C2A C7A C6A -2.0(2) . . . .
C3A C4A C5A N1A -179.03(14) . . . .
C3A C4A C5A C6A -1.6(2) . . . .
C15' C16A C17A C18A 8.1(5) . . . .
C15' C16A C17A C20A -174.0(4) . . . .
C4A C5A C6A C7A 0.5(2) . . . .
C5A N1A C8A C9' -164.0(4) . . . .
C5A N1A C8A C9A 180.0(3) . . . .
C5A N1A C10A C11' 167.2(3) . . . .
C5A N1A C10A C11A 175.9(4) . . . .
C5A C6A C7A C2A 1.3(2) . . . .
C7A C2A C3A C4A 1.0(2) . . . .
C8A N1A C5A C4A 178.74(14) . . . .
C8A N1A C5A C6A 1.4(2) . . . .
C8A N1A C10A C11' -58.7(4) . . . .
C8A N1A C10A C11A -50.1(4) . . . .
C9A N2A C11A C10A -58.6(6) . . . .
C9A N2A C12A C13A -62.8(6) . . . .
C10A N1A C5A C4A -49.6(2) . . . .
C10A N1A C5A C6A 133.04(16) . . . .
C10A N1A C8A C9' 62.6(4) . . . .
C10A N1A C8A C9A 46.6(3) . . . .
C11A N2A C9A C8A 63.1(8) . . . .
C11A N2A C12A C13A 63.1(5) . . . .
C12A N2A C9A C8A -166.6(5) . . . .
C12A N2A C11A C10A 172.0(4) . . . .
C12A C13A C14A C15A -69.7(6) . . . .
C12A C13A C14A C19A 108.6(6) . . . .
C12' N2A' C11' C10A 178.4(4) . . . .
C12' N2A' C9' C8A 179.3(6) . . . .
C12' C13' C14' C19' -138.0(6) . . . .
C12' C13' C14' C15' 46.3(6) . . . .
C13A C14A C15A C16A 178.9(5) . . . .
C13A C14A C19A C18A 178.3(6) . . . .
C14A C15A C16A C17A 5.9(8) . . . .
C14' C19' C18A C17A 4.8(11) . . . .
C14' C15' C16A C17A -4.7(9) . . . .
C15A C14A C19A C18A -3.4(11) . . . .
C15A C16A C17A C18A -9.4(4) . . . .
C15A C16A C17A C20A 168.5(4) . . . .
C16A C15' C14' C19' 1.1(11) . . . .
C16A C15' C14' C13' 176.8(5) . . . .
C16A C17A C18A C19' -8.7(6) . . . .
C16A C17A C18A C19A 6.2(5) . . . .
C16A C17A C20A N3A -79.93(19) . . . .
C17A C18A C19A C14A 0.0(10) . . . .
C18A C19' C14' C15' -0.9(11) . . . .
C18A C19' C14' C13' -176.7(6) . . . .
C18A C17A C20A N3A 97.87(18) . . . .
C19A C14A C15A C16A 0.5(9) . . . .
C20A N3A C21A O3A 3.7(2) . . . .
C20A N3A C21A C22A -176.77(13) . . . .
C20A N3A C24A O2A -3.5(3) . . . .
C20A N3A C24A C23A 177.21(13) . . . .
C20A C17A C18A C19' 173.5(6) . . . .
C20A C17A C18A C19A -171.7(4) . . . .
C21A N3A C20A C17A 91.01(18) . . . .
C21A N3A C24A O2A 178.39(16) . . . .
C21A N3A C24A C23A -0.95(17) . . . .
C21A C22A C23A C24A 0.70(17) . . . .
C21A C22A C23A C25A -179.80(15) . . . .
C21A C22A C28A C27A -179.67(15) . . . .
C22A C23A C24A O2A -179.19(17) . . . .
C22A C23A C24A N3A 0.11(17) . . . .
C22A C23A C25A C26A -0.5(3) . . . .
C23A C22A C28A C27A -0.2(2) . . . .
C23A C25A C26A C27A 0.1(3) . . . .
C24A N3A C20A C17A -86.92(19) . . . .
C24A N3A C21A O3A -178.17(15) . . . .
C24A N3A C21A C22A 1.37(17) . . . .
C24A C23A C25A C26A 178.84(16) . . . .
C25A C23A C24A O2A 1.4(3) . . . .
C25A C23A C24A N3A -179.34(17) . . . .
C25A C26A C27A C28A 0.3(3) . . . .
C26A C27A C28A C22A -0.3(2) . . . .
C28A C22A C23A C24A -178.91(14) . . . .
C28A C22A C23A C25A 0.6(2) . . . .
O1B C2B C3B C4B -177.70(14) . . . .
O1B C2B C6B C7B 178.04(14) . . . .
O3B C21B C22B C23B 178.29(15) . . . .
O3B C21B C22B C28B -1.7(3) . . . .
N1B C5B C7B C6B -172.39(14) . . . .
N1B C8B C9B N2B -56.11(17) . . . .
N1B C10B C11B N2B 57.59(17) . . . .
N2B C12B C13B C14B -163.09(14) . . . .
N3B C21B C22B C23B -1.06(16) . . . .
N3B C21B C22B C28B 178.93(15) . . . .
C1B O1B C2B C3B 174.42(14) . . . .
C1B O1B C2B C6B -5.5(2) . . . .
C2B C3B C4B C5B 0.2(2) . . . .
C2B C6B C7B C5B -0.9(2) . . . .
C3B C2B C6B C7B -1.9(2) . . . .
C3B C4B C5B N1B 172.85(14) . . . .
C3B C4B C5B C7B -2.9(2) . . . .
C4B C5B C7B C6B 3.2(2) . . . .
C5B N1B C8B C9B -171.50(13) . . . .
C5B N1B C10B C11B 170.10(13) . . . .
C6B C2B C3B C4B 2.3(2) . . . .
C8B N1B C5B C4B 48.71(19) . . . .
C8B N1B C5B C7B -135.82(16) . . . .
C8B N1B C10B C11B -52.10(17) . . . .
C9B N2B C11B C10B -61.49(16) . . . .
C9B N2B C12B C13B 171.27(13) . . . .
C10B N1B C5B C4B -175.71(14) . . . .
C10B N1B C5B C7B -0.2(2) . . . .
C10B N1B C8B C9B 51.27(17) . . . .
C11B N2B C9B C8B 61.07(17) . . . .
C11B N2B C12B C13B -65.92(17) . . . .
C12B N2B C9B C8B -173.54(13) . . . .
C12B N2B C11B C10B 174.06(13) . . . .
C12B C13B C14B C15B 73.7(2) . . . .
C12B C13B C14B C19B -110.0(2) . . . .
C13B C14B C15B C16B 173.13(17) . . . .
C13B C14B C19B C18B -174.43(17) . . . .
C14B C15B C16B C17B 1.5(3) . . . .
C15B C14B C19B C18B 2.0(3) . . . .
C15B C16B C17B C18B 1.7(3) . . . .
C15B C16B C17B C20B -177.17(16) . . . .
C16B C17B C18B C19B -3.0(3) . . . .
C16B C17B C20B N3B -76.9(2) . . . .
C17B C18B C19B C14B 1.2(3) . . . .
C18B C17B C20B N3B 104.28(18) . . . .
C19B C14B C15B C16B -3.3(3) . . . .
C20B N3B C21B O3B 2.7(2) . . . .
C20B N3B C21B C22B -177.91(13) . . . .
C20B N3B C24B O2B -3.1(2) . . . .
C20B N3B C24B C23B 177.83(13) . . . .
C20B C17B C18B C19B 175.84(16) . . . .
C21B N3B C20B C17B 88.23(18) . . . .
C21B N3B C24B O2B 177.01(14) . . . .
C21B N3B C24B C23B -2.03(16) . . . .
C21B C22B C23B C24B -0.13(16) . . . .
C21B C22B C23B C25B 179.58(14) . . . .
C21B C22B C28B C27B -179.29(15) . . . .
C22B C23B C24B O2B -177.72(16) . . . .
C22B C23B C24B N3B 1.27(16) . . . .
C22B C23B C25B C26B -0.3(2) . . . .
C23B C22B C28B C27B 0.7(2) . . . .
C23B C25B C26B C27B 0.6(2) . . . .
C24B N3B C20B C17B -91.62(18) . . . .
C24B N3B C21B O3B -177.43(14) . . . .
C24B N3B C21B C22B 1.95(16) . . . .
C24B C23B C25B C26B 179.39(15) . . . .
C25B C23B C24B O2B 2.6(3) . . . .
C25B C23B C24B N3B -178.41(15) . . . .
C25B C26B C27B C28B -0.3(2) . . . .
C26B C27B C28B C22B -0.3(2) . . . .
C28B C22B C23B C24B 179.88(13) . . . .
C28B C22B C23B C25B -0.4(2) . . . .
