#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:42:19 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562419.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_1562419
loop_
_publ_author_name
'Ran, You'
'Yang, Ge'
'Liu, Yang'
'Han, Weiguo'
'Gao, Ge'
'Su, Rongchuan'
'Bin, Zhengyang'
'You, Jingsong'
_publ_section_title
;
 A methyl-shield strategy enables efficient blue thermally activated
 delayed fluorescence hosts for high-performance fluorescent OLEDs
;
_journal_issue                   7
_journal_name_full               'Materials Horizons'
_journal_page_first              2025
_journal_page_last               2031
_journal_paper_doi               10.1039/D1MH00530H
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C36 H29 N O2'
_chemical_formula_sum            'C36 H29 N O2'
_chemical_formula_weight         507.60
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                110.783(5)
_cell_angle_beta                 90.710(4)
_cell_angle_gamma                101.904(4)
_cell_formula_units_Z            4
_cell_length_a                   9.6146(5)
_cell_length_b                   16.2601(8)
_cell_length_c                   18.3252(9)
_cell_measurement_reflns_used    2615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0940
_cell_measurement_theta_min      3.3900
_cell_volume                     2609.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   23.90   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -99.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   52.00   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211   57.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   34.50   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211   57.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00   41.20   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211   38.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega  -68.00  -12.00   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -38.0000  -90.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   14.40   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -99.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega    8.00   59.80   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3523   57.0000 -150.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0493806000
_diffrn_orient_matrix_UB_12      -0.0064471000
_diffrn_orient_matrix_UB_13      -0.0316919000
_diffrn_orient_matrix_UB_21      0.0472422000
_diffrn_orient_matrix_UB_22      0.0336602000
_diffrn_orient_matrix_UB_23      -0.0094937000
_diffrn_orient_matrix_UB_31      0.0326239000
_diffrn_orient_matrix_UB_32      -0.0334498000
_diffrn_orient_matrix_UB_33      -0.0251915000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.1497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.823
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         10638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.2122
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3687
_reflns_number_total             10638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh00530h2.cif
_cod_data_source_block           200601_s1_ry
_cod_depositor_comments
'Adding full bibliography for 1562419--1562422.cif.'
_cod_original_cell_volume        2609.3(2)
_cod_database_code               1562419
_shelx_shelxl_version_number     2014/7
_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   0.996
_shelx_estimated_absorpt_t_min   0.977
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C12(H12), C17(H17), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32),
  C33(H33), C38(H38), C39(H39), C40(H40), C46(H46), C48(H48), C53(H53),
 C54(H54), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C66(H66),
  C67(H67), C68(H68), C69(H69)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3688(2) 0.06783(14) 0.43962(13) 0.0539(7) Uani 1 1 d . . . . .
O2 O 0.6663(3) -0.07061(15) 0.33624(15) 0.0733(9) Uani 1 1 d . . . . .
N1 N 0.7818(3) 0.51632(17) 0.86537(16) 0.0438(8) Uani 1 1 d . . . . .
C1 C 0.3337(4) -0.0018(2) 0.3683(2) 0.0500(10) Uani 1 1 d . . . . .
C2 C 0.1917(4) -0.0213(2) 0.3398(2) 0.0666(12) Uani 1 1 d . . . . .
H2 H 0.1282 0.0107 0.3686 0.080 Uiso 1 1 calc R . . . .
C3 C 0.1470(5) -0.0885(3) 0.2685(3) 0.0805(14) Uani 1 1 d . . . . .
H3 H 0.0525 -0.1021 0.2481 0.097 Uiso 1 1 calc R . . . .
C4 C 0.2413(5) -0.1364(2) 0.2265(2) 0.0696(13) Uani 1 1 d . . . . .
H4 H 0.2088 -0.1820 0.1781 0.084 Uiso 1 1 calc R . . . .
C5 C 0.3830(5) -0.1185(2) 0.2545(2) 0.0573(11) Uani 1 1 d . . . . .
C6 C 0.4317(4) -0.0489(2) 0.3283(2) 0.0429(9) Uani 1 1 d . . . . .
C7 C 0.5792(4) -0.0255(2) 0.3643(2) 0.0488(10) Uani 1 1 d . . . . .
C8 C 0.6144(4) 0.05454(19) 0.43741(19) 0.0386(9) Uani 1 1 d . . . . .
C9 C 0.7540(4) 0.0916(2) 0.4758(2) 0.0469(10) Uani 1 1 d . . . . .
C10 C 0.7777(4) 0.1678(2) 0.54304(19) 0.0468(10) Uani 1 1 d . . . . .
H10 H 0.8707 0.1930 0.5663 0.056 Uiso 1 1 calc R . . . .
C11 C 0.6686(4) 0.2094(2) 0.57819(19) 0.0384(9) Uani 1 1 d . . . . .
C12 C 0.5328(4) 0.1722(2) 0.54098(18) 0.0406(9) Uani 1 1 d . . . . .
H12 H 0.4572 0.1973 0.5624 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5082(4) 0.0978(2) 0.47184(19) 0.0402(9) Uani 1 1 d . . . . .
C14 C 0.4784(4) -0.1738(2) 0.2052(2) 0.0708(13) Uani 1 1 d . . . . .
H14A H 0.5656 -0.1346 0.2018 0.106 Uiso 1 1 calc GR . . . .
H14B H 0.4312 -0.2077 0.1535 0.106 Uiso 1 1 calc GR . . . .
H14C H 0.4996 -0.2146 0.2287 0.106 Uiso 1 1 calc GR . . . .
C15 C 0.8797(4) 0.0514(2) 0.4466(2) 0.0723(13) Uani 1 1 d . . . . .
H15A H 0.8645 -0.0081 0.4484 0.109 Uiso 1 1 calc GR . . . .
H15B H 0.9648 0.0888 0.4792 0.109 Uiso 1 1 calc GR . . . .
H15C H 0.8899 0.0478 0.3936 0.109 Uiso 1 1 calc GR . . . .
C16 C 0.6979(4) 0.2903(2) 0.65172(19) 0.0392(9) Uani 1 1 d . . . . .
C17 C 0.5965(4) 0.3407(2) 0.67990(19) 0.0518(11) Uani 1 1 d . . . . .
H17 H 0.5081 0.3241 0.6512 0.062 Uiso 1 1 calc R . . . .
C18 C 0.6228(4) 0.4146(2) 0.7492(2) 0.0518(11) Uani 1 1 d . . . . .
H18 H 0.5523 0.4465 0.7669 0.062 Uiso 1 1 calc R . . . .
C19 C 0.7539(4) 0.4412(2) 0.79227(19) 0.0413(9) Uani 1 1 d . . . . .
C20 C 0.8560(4) 0.3933(2) 0.7657(2) 0.0540(11) Uani 1 1 d . . . . .
H20 H 0.9445 0.4109 0.7945 0.065 Uiso 1 1 calc R . . . .
C21 C 0.8293(4) 0.3191(2) 0.6965(2) 0.0540(11) Uani 1 1 d . . . . .
H21 H 0.9006 0.2876 0.6793 0.065 Uiso 1 1 calc R . . . .
C22 C 0.8120(3) 0.6044(2) 0.8648(2) 0.0396(9) Uani 1 1 d . . . . .
C23 C 0.8154(4) 0.6194(2) 0.7949(2) 0.0482(10) Uani 1 1 d . . . . .
H23 H 0.7983 0.5704 0.7476 0.058 Uiso 1 1 calc R . . . .
C24 C 0.8439(4) 0.7060(2) 0.7946(2) 0.0562(11) Uani 1 1 d . . . . .
H24 H 0.8474 0.7151 0.7472 0.067 Uiso 1 1 calc R . . . .
C25 C 0.8670(4) 0.7788(2) 0.8642(2) 0.0545(11) Uani 1 1 d . . . . .
H25 H 0.8834 0.8373 0.8645 0.065 Uiso 1 1 calc R . . . .
C26 C 0.8654(4) 0.7634(2) 0.9332(2) 0.0517(10) Uani 1 1 d . . . . .
H26 H 0.8801 0.8127 0.9801 0.062 Uiso 1 1 calc R . . . .
C27 C 0.8431(3) 0.6781(2) 0.93607(19) 0.0398(9) Uani 1 1 d . . . . .
C28 C 0.8643(4) 0.6623(2) 1.0121(2) 0.0585(11) Uani 1 1 d . . . . .
C29 C 0.7691(4) 0.5725(2) 1.0058(2) 0.0517(10) Uani 1 1 d . . . . .
C30 C 0.7203(5) 0.5559(3) 1.0707(2) 0.0756(14) Uani 1 1 d . . . . .
H30 H 0.7379 0.6033 1.1191 0.091 Uiso 1 1 calc R . . . .
C31 C 0.6461(5) 0.4718(3) 1.0672(2) 0.0794(14) Uani 1 1 d . . . . .
H31 H 0.6152 0.4626 1.1122 0.095 Uiso 1 1 calc R . . . .
C32 C 0.6193(4) 0.4025(3) 0.9958(3) 0.0728(13) Uani 1 1 d . . . . .
H32 H 0.5708 0.3452 0.9922 0.087 Uiso 1 1 calc R . . . .
C33 C 0.6635(4) 0.4168(2) 0.9292(2) 0.0624(12) Uani 1 1 d . . . . .
H33 H 0.6435 0.3693 0.8810 0.075 Uiso 1 1 calc R . . . .
C34 C 0.7377(4) 0.5014(2) 0.9335(2) 0.0445(9) Uani 1 1 d . . . . .
C35 C 0.8427(6) 0.7413(2) 1.0839(2) 0.122(2) Uani 1 1 d . . . . .
H35A H 0.8999 0.7967 1.0828 0.183 Uiso 1 1 calc GR . . . .
H35B H 0.8707 0.7329 1.1307 0.183 Uiso 1 1 calc GR . . . .
H35C H 0.7438 0.7439 1.0831 0.183 Uiso 1 1 calc GR . . . .
C36 C 1.0218(5) 0.6533(3) 1.0198(2) 0.1032(17) Uani 1 1 d . . . . .
H36A H 1.0364 0.6024 0.9763 0.155 Uiso 1 1 calc GR . . . .
H36B H 1.0403 0.6446 1.0678 0.155 Uiso 1 1 calc GR . . . .
H36C H 1.0855 0.7072 1.0199 0.155 Uiso 1 1 calc GR . . . .
O3 O 0.6667(3) 0.93244(15) 1.07915(14) 0.0570(7) Uani 1 1 d . . . . .
O4 O 0.3695(3) 1.07623(16) 1.17452(16) 0.0851(10) Uani 1 1 d . . . . .
N2 N 0.2701(3) 0.49555(17) 0.64144(16) 0.0436(8) Uani 1 1 d . . . . .
C37 C 0.7011(4) 1.0052(2) 1.1496(2) 0.0528(10) Uani 1 1 d . . . . .
C38 C 0.8409(4) 1.0246(3) 1.1795(2) 0.0685(13) Uani 1 1 d . . . . .
H38 H 0.9043 0.9913 1.1525 0.082 Uiso 1 1 calc R . . . .
C39 C 0.8846(5) 1.0938(3) 1.2496(2) 0.0746(13) Uani 1 1 d . . . . .
H39 H 0.9790 1.1089 1.2706 0.090 Uiso 1 1 calc R . . . .
C40 C 0.7871(5) 1.1418(3) 1.2896(2) 0.0715(13) Uani 1 1 d . . . . .
H40 H 0.8176 1.1880 1.3379 0.086 Uiso 1 1 calc R . . . .
C41 C 0.6468(5) 1.1231(2) 1.2600(2) 0.0566(11) Uani 1 1 d . . . . .
C42 C 0.6027(4) 1.0534(2) 1.1865(2) 0.0459(10) Uani 1 1 d . . . . .
C43 C 0.4575(4) 1.0315(2) 1.1469(2) 0.0569(11) Uani 1 1 d . . . . .
C44 C 0.4257(4) 0.9542(2) 1.0719(2) 0.0433(9) Uani 1 1 d . . . . .
C45 C 0.2930(4) 0.9237(2) 1.0266(2) 0.0488(10) Uani 1 1 d . . . . .
C46 C 0.2720(4) 0.8488(2) 0.9582(2) 0.0491(10) Uani 1 1 d . . . . .
H46 H 0.1837 0.8295 0.9290 0.059 Uiso 1 1 calc R . . . .
C47 C 0.3782(4) 0.8003(2) 0.93037(19) 0.0400(9) Uani 1 1 d . . . . .
C48 C 0.5082(4) 0.8317(2) 0.97411(19) 0.0452(10) Uani 1 1 d . . . . .
H48 H 0.5815 0.8019 0.9577 0.054 Uiso 1 1 calc R . . . .
C49 C 0.5310(4) 0.9070(2) 1.0422(2) 0.0428(9) Uani 1 1 d . . . . .
C50 C 0.5477(4) 1.1760(2) 1.3086(2) 0.0718(13) Uani 1 1 d . . . . .
H50A H 0.5219 1.2147 1.2841 0.108 Uiso 1 1 calc GR . . . .
H50B H 0.5945 1.2119 1.3600 0.108 Uiso 1 1 calc GR . . . .
H50C H 0.4632 1.1351 1.3128 0.108 Uiso 1 1 calc GR . . . .
C51 C 0.1709(4) 0.9703(2) 1.0493(2) 0.0780(14) Uani 1 1 d . . . . .
H51A H 0.1384 0.9648 1.0971 0.117 Uiso 1 1 calc GR . . . .
H51B H 0.0940 0.9427 1.0084 0.117 Uiso 1 1 calc GR . . . .
H51C H 0.2027 1.0330 1.0570 0.117 Uiso 1 1 calc GR . . . .
C52 C 0.3496(4) 0.7198(2) 0.85702(19) 0.0392(9) Uani 1 1 d . . . . .
C53 C 0.4591(4) 0.6887(2) 0.8149(2) 0.0481(10) Uani 1 1 d . . . . .
H53 H 0.5531 0.7184 0.8341 0.058 Uiso 1 1 calc R . . . .
C54 C 0.4329(4) 0.6146(2) 0.74488(19) 0.0467(10) Uani 1 1 d . . . . .
H54 H 0.5089 0.5955 0.7181 0.056 Uiso 1 1 calc R . . . .
C55 C 0.2955(4) 0.5694(2) 0.7151(2) 0.0429(9) Uani 1 1 d . . . . .
C56 C 0.1837(4) 0.5976(2) 0.7567(2) 0.0551(11) Uani 1 1 d . . . . .
H56 H 0.0901 0.5666 0.7379 0.066 Uiso 1 1 calc R . . . .
C57 C 0.2114(4) 0.6719(2) 0.8263(2) 0.0541(11) Uani 1 1 d . . . . .
H57 H 0.1352 0.6903 0.8533 0.065 Uiso 1 1 calc R . . . .
C58 C 0.2430(3) 0.4068(2) 0.6399(2) 0.0385(9) Uani 1 1 d . . . . .
C59 C 0.2287(4) 0.3885(2) 0.7084(2) 0.0475(10) Uani 1 1 d . . . . .
H59 H 0.2377 0.4361 0.7563 0.057 Uiso 1 1 calc R . . . .
C60 C 0.2015(4) 0.3012(2) 0.7067(2) 0.0579(11) Uani 1 1 d . . . . .
H60 H 0.1939 0.2903 0.7531 0.069 Uiso 1 1 calc R . . . .
C61 C 0.1858(4) 0.2305(2) 0.6363(2) 0.0551(11) Uani 1 1 d . . . . .
H61 H 0.1648 0.1713 0.6346 0.066 Uiso 1 1 calc R . . . .
C62 C 0.2012(3) 0.2478(2) 0.5680(2) 0.0457(10) Uani 1 1 d . . . . .
H62 H 0.1913 0.1995 0.5205 0.055 Uiso 1 1 calc R . . . .
C63 C 0.2310(3) 0.3347(2) 0.56807(19) 0.0382(9) Uani 1 1 d . . . . .
C64 C 0.2698(4) 0.3542(2) 0.4947(2) 0.0503(10) Uani 1 1 d . . . . .
C65 C 0.2264(4) 0.4411(2) 0.4999(2) 0.0451(10) Uani 1 1 d . . . . .
C66 C 0.1877(4) 0.4578(2) 0.4343(2) 0.0615(12) Uani 1 1 d . . . . .
H66 H 0.1779 0.4117 0.3854 0.074 Uiso 1 1 calc R . . . .
C67 C 0.1631(4) 0.5403(3) 0.4384(2) 0.0710(13) Uani 1 1 d . . . . .
H67 H 0.1387 0.5497 0.3932 0.085 Uiso 1 1 calc R . . . .
C68 C 0.1752(4) 0.6080(3) 0.5106(3) 0.0661(12) Uani 1 1 d . . . . .
H68 H 0.1597 0.6639 0.5143 0.079 Uiso 1 1 calc R . . . .
C69 C 0.2102(4) 0.5938(2) 0.5776(2) 0.0555(11) Uani 1 1 d . . . . .
H69 H 0.2170 0.6398 0.6263 0.067 Uiso 1 1 calc R . . . .
C70 C 0.2353(4) 0.5105(2) 0.5725(2) 0.0442(10) Uani 1 1 d . . . . .
C71 C 0.2047(5) 0.2749(2) 0.4195(2) 0.1017(18) Uani 1 1 d . . . . .
H71A H 0.2323 0.2215 0.4196 0.153 Uiso 1 1 calc GR . . . .
H71B H 0.2384 0.2882 0.3749 0.153 Uiso 1 1 calc GR . . . .
H71C H 0.1025 0.2653 0.4167 0.153 Uiso 1 1 calc GR . . . .
C72 C 0.4356(4) 0.3725(3) 0.4941(2) 0.0870(15) Uani 1 1 d . . . . .
H72A H 0.4788 0.4238 0.5397 0.130 Uiso 1 1 calc GR . . . .
H72B H 0.4620 0.3843 0.4478 0.130 Uiso 1 1 calc GR . . . .
H72C H 0.4679 0.3205 0.4943 0.130 Uiso 1 1 calc GR . . . .
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'
O O 0.0106 0.0060 '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
C1 O1 C13 119.9(3) . . ?
C22 N1 C19 119.1(3) . . ?
C22 N1 C34 119.9(3) . . ?
C34 N1 C19 118.4(3) . . ?
O1 C1 C2 114.2(3) . . ?
O1 C1 C6 122.9(3) . . ?
C2 C1 C6 122.9(3) . . ?
C3 C2 C1 118.5(4) . . ?
C2 C3 C4 120.4(4) . . ?
C3 C4 C5 121.8(4) . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C14 118.4(3) . . ?
C6 C5 C14 122.8(4) . . ?
C1 C6 C5 117.6(3) . . ?
C1 C6 C7 119.2(3) . . ?
C5 C6 C7 123.2(3) . . ?
O2 C7 C6 122.3(3) . . ?
O2 C7 C8 122.1(3) . . ?
C6 C7 C8 115.7(3) . . ?
C9 C8 C7 123.2(3) . . ?
C13 C8 C7 120.1(3) . . ?
C13 C8 C9 116.6(3) . . ?
C8 C9 C15 122.9(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 C15 117.8(3) . . ?
C9 C10 C11 123.4(3) . . ?
C10 C11 C16 121.8(3) . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C16 121.2(3) . . ?
C11 C12 C13 120.3(3) . . ?
O1 C13 C8 121.7(3) . . ?
O1 C13 C12 114.9(3) . . ?
C12 C13 C8 123.4(3) . . ?
C17 C16 C11 122.2(3) . . ?
C17 C16 C21 116.6(3) . . ?
C21 C16 C11 121.3(3) . . ?
C18 C17 C16 122.0(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 N1 120.8(3) . . ?
C20 C19 N1 120.0(3) . . ?
C20 C19 C18 119.2(3) . . ?
C19 C20 C21 120.7(3) . . ?
C20 C21 C16 121.4(3) . . ?
C23 C22 N1 121.1(3) . . ?
C23 C22 C27 119.6(3) . . ?
C27 C22 N1 119.3(3) . . ?
C24 C23 C22 120.9(3) . . ?
C25 C24 C23 120.0(4) . . ?
C26 C25 C24 118.7(3) . . ?
C25 C26 C27 123.1(3) . . ?
C22 C27 C28 119.7(3) . . ?
C26 C27 C22 117.5(3) . . ?
C26 C27 C28 122.5(3) . . ?
C27 C28 C35 112.2(3) . . ?
C27 C28 C36 106.8(3) . . ?
C29 C28 C27 109.4(3) . . ?
C29 C28 C35 113.0(4) . . ?
C29 C28 C36 106.9(3) . . ?
C35 C28 C36 108.2(3) . . ?
C30 C29 C28 122.1(3) . . ?
C30 C29 C34 117.7(4) . . ?
C34 C29 C28 120.0(4) . . ?
C29 C30 C31 122.9(4) . . ?
C32 C31 C30 118.3(4) . . ?
C31 C32 C33 120.6(4) . . ?
C32 C33 C34 120.6(4) . . ?
C29 C34 N1 119.5(3) . . ?
C33 C34 N1 120.7(3) . . ?
C33 C34 C29 119.8(4) . . ?
C49 O3 C37 119.9(3) . . ?
C58 N2 C55 119.6(3) . . ?
C58 N2 C70 119.0(3) . . ?
C70 N2 C55 119.4(3) . . ?
C38 C37 O3 114.1(3) . . ?
C38 C37 C42 123.2(4) . . ?
C42 C37 O3 122.7(4) . . ?
C39 C38 C37 118.6(4) . . ?
C38 C39 C40 119.6(4) . . ?
C41 C40 C39 122.3(4) . . ?
C40 C41 C42 118.1(4) . . ?
C40 C41 C50 118.6(4) . . ?
C42 C41 C50 123.2(4) . . ?
C37 C42 C41 118.1(4) . . ?
C37 C42 C43 119.1(3) . . ?
C41 C42 C43 122.7(3) . . ?
O4 C43 C42 121.7(3) . . ?
O4 C43 C44 121.9(4) . . ?
C44 C43 C42 116.3(3) . . ?
C45 C44 C43 123.9(3) . . ?
C49 C44 C43 119.6(3) . . ?
C49 C44 C45 116.5(3) . . ?
C44 C45 C51 122.5(3) . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 C51 117.8(3) . . ?
C45 C46 C47 123.0(3) . . ?
C46 C47 C52 120.9(3) . . ?
C48 C47 C46 116.9(3) . . ?
C48 C47 C52 122.2(3) . . ?
C47 C48 C49 120.6(3) . . ?
O3 C49 C44 122.2(3) . . ?
O3 C49 C48 114.6(3) . . ?
C48 C49 C44 123.3(3) . . ?
C53 C52 C47 121.8(3) . . ?
C53 C52 C57 116.5(3) . . ?
C57 C52 C47 121.7(3) . . ?
C52 C53 C54 122.1(3) . . ?
C55 C54 C53 120.3(3) . . ?
C54 C55 N2 119.6(3) . . ?
C54 C55 C56 119.1(3) . . ?
C56 C55 N2 121.3(3) . . ?
C55 C56 C57 120.0(3) . . ?
C56 C57 C52 121.9(3) . . ?
N2 C58 C63 119.6(3) . . ?
C59 C58 N2 121.4(3) . . ?
C59 C58 C63 119.0(3) . . ?
C60 C59 C58 121.3(3) . . ?
C61 C60 C59 119.9(4) . . ?
C60 C61 C62 119.4(4) . . ?
C61 C62 C63 122.0(3) . . ?
C58 C63 C64 119.4(3) . . ?
C62 C63 C58 118.4(3) . . ?
C62 C63 C64 121.7(3) . . ?
C63 C64 C65 108.6(3) . . ?
C63 C64 C71 112.4(3) . . ?
C63 C64 C72 108.3(3) . . ?
C65 C64 C71 112.5(3) . . ?
C65 C64 C72 106.9(3) . . ?
C71 C64 C72 108.0(3) . . ?
C66 C65 C64 122.7(3) . . ?
C66 C65 C70 117.3(3) . . ?
C70 C65 C64 119.8(3) . . ?
C65 C66 C67 122.7(4) . . ?
C68 C67 C66 118.8(4) . . ?
C67 C68 C69 120.5(4) . . ?
C68 C69 C70 120.1(4) . . ?
C65 C70 N2 119.3(3) . . ?
C65 C70 C69 120.6(4) . . ?
C69 C70 N2 120.1(3) . . ?
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 C1 1.373(3) . ?
O1 C13 1.375(3) . ?
O2 C7 1.225(3) . ?
N1 C19 1.433(4) . ?
N1 C22 1.406(4) . ?
N1 C34 1.408(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.389(4) . ?
C2 C3 1.366(4) . ?
C3 C4 1.380(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.418(4) . ?
C5 C14 1.500(4) . ?
C6 C7 1.472(4) . ?
C7 C8 1.474(4) . ?
C8 C9 1.415(4) . ?
C8 C13 1.390(4) . ?
C9 C10 1.377(4) . ?
C9 C15 1.506(4) . ?
C10 C11 1.404(4) . ?
C11 C12 1.377(4) . ?
C11 C16 1.485(4) . ?
C12 C13 1.383(4) . ?
C16 C17 1.389(4) . ?
C16 C21 1.395(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.381(4) . ?
C19 C20 1.366(4) . ?
C20 C21 1.382(4) . ?
C22 C23 1.384(4) . ?
C22 C27 1.401(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.375(4) . ?
C25 C26 1.373(4) . ?
C26 C27 1.379(4) . ?
C27 C28 1.523(4) . ?
C28 C29 1.520(5) . ?
C28 C35 1.530(4) . ?
C28 C36 1.560(5) . ?
C29 C30 1.378(5) . ?
C29 C34 1.395(4) . ?
C30 C31 1.385(5) . ?
C31 C32 1.370(5) . ?
C32 C33 1.377(5) . ?
C33 C34 1.387(4) . ?
O3 C37 1.385(4) . ?
O3 C49 1.374(4) . ?
O4 C43 1.227(4) . ?
N2 C55 1.431(4) . ?
N2 C58 1.402(4) . ?
N2 C70 1.417(4) . ?
C37 C38 1.375(5) . ?
C37 C42 1.383(4) . ?
C38 C39 1.364(4) . ?
C39 C40 1.391(5) . ?
C40 C41 1.379(5) . ?
C41 C42 1.408(4) . ?
C41 C50 1.502(4) . ?
C42 C43 1.479(5) . ?
C43 C44 1.472(4) . ?
C44 C45 1.408(4) . ?
C44 C49 1.395(4) . ?
C45 C46 1.379(4) . ?
C45 C51 1.511(4) . ?
C46 C47 1.409(4) . ?
C47 C48 1.373(4) . ?
C47 C52 1.480(4) . ?
C48 C49 1.380(4) . ?
C52 C53 1.386(4) . ?
C52 C57 1.390(4) . ?
C53 C54 1.390(4) . ?
C54 C55 1.371(4) . ?
C55 C56 1.385(4) . ?
C56 C57 1.388(4) . ?
C58 C59 1.392(4) . ?
C58 C63 1.402(4) . ?
C59 C60 1.377(4) . ?
C60 C61 1.371(4) . ?
C61 C62 1.379(4) . ?
C62 C63 1.382(4) . ?
C63 C64 1.521(4) . ?
C64 C65 1.526(4) . ?
C64 C71 1.529(4) . ?
C64 C72 1.561(5) . ?
C65 C66 1.385(4) . ?
C65 C70 1.394(4) . ?
C66 C67 1.387(4) . ?
C67 C68 1.373(5) . ?
C68 C69 1.377(4) . ?
C69 C70 1.396(4) . ?
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
O1 C1 C2 C3 178.8(4) . . . . ?
O1 C1 C6 C5 -179.0(3) . . . . ?
O1 C1 C6 C7 1.7(5) . . . . ?
O2 C7 C8 C9 7.6(6) . . . . ?
O2 C7 C8 C13 -172.8(4) . . . . ?
N1 C19 C20 C21 178.1(3) . . . . ?
N1 C22 C23 C24 179.4(3) . . . . ?
N1 C22 C27 C26 -177.0(3) . . . . ?
N1 C22 C27 C28 8.5(5) . . . . ?
C1 O1 C13 C8 -5.5(5) . . . . ?
C1 O1 C13 C12 175.6(3) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C1 C6 C7 O2 171.9(4) . . . . ?
C1 C6 C7 C8 -6.6(5) . . . . ?
C2 C1 C6 C5 1.4(6) . . . . ?
C2 C1 C6 C7 -178.0(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C3 C4 C5 C14 179.9(4) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C4 C5 C6 C7 178.7(4) . . . . ?
C5 C6 C7 O2 -7.4(6) . . . . ?
C5 C6 C7 C8 174.1(3) . . . . ?
C6 C1 C2 C3 -1.5(6) . . . . ?
C6 C7 C8 C9 -173.9(3) . . . . ?
C6 C7 C8 C13 5.8(5) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C7 C8 C9 C15 -1.6(6) . . . . ?
C7 C8 C13 O1 0.2(5) . . . . ?
C7 C8 C13 C12 178.9(3) . . . . ?
C8 C9 C10 C11 2.8(6) . . . . ?
C9 C8 C13 O1 179.8(3) . . . . ?
C9 C8 C13 C12 -1.4(5) . . . . ?
C9 C10 C11 C12 -2.0(5) . . . . ?
C9 C10 C11 C16 178.6(3) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C10 C11 C16 C17 169.1(3) . . . . ?
C10 C11 C16 C21 -11.4(5) . . . . ?
C11 C12 C13 O1 -178.9(3) . . . . ?
C11 C12 C13 C8 2.2(5) . . . . ?
C11 C16 C17 C18 178.5(3) . . . . ?
C11 C16 C21 C20 -178.7(3) . . . . ?
C12 C11 C16 C17 -10.3(5) . . . . ?
C12 C11 C16 C21 169.2(3) . . . . ?
C13 O1 C1 C2 -175.7(3) . . . . ?
C13 O1 C1 C6 4.6(5) . . . . ?
C13 C8 C9 C10 -1.1(5) . . . . ?
C13 C8 C9 C15 178.8(3) . . . . ?
C14 C5 C6 C1 179.5(3) . . . . ?
C14 C5 C6 C7 -1.2(6) . . . . ?
C15 C9 C10 C11 -177.0(3) . . . . ?
C16 C11 C12 C13 178.9(3) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C16 C21 C20 0.8(6) . . . . ?
C17 C18 C19 N1 -178.3(3) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 N1 C22 C23 -0.2(5) . . . . ?
C19 N1 C22 C27 -178.3(3) . . . . ?
C19 N1 C34 C29 177.2(3) . . . . ?
C19 N1 C34 C33 -2.8(5) . . . . ?
C19 C20 C21 C16 -0.3(6) . . . . ?
C21 C16 C17 C18 -1.0(6) . . . . ?
C22 N1 C19 C18 -77.9(5) . . . . ?
C22 N1 C19 C20 104.1(4) . . . . ?
C22 N1 C34 C29 -21.5(5) . . . . ?
C22 N1 C34 C33 158.6(3) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C22 C27 C28 C29 -32.8(5) . . . . ?
C22 C27 C28 C35 -159.0(4) . . . . ?
C22 C27 C28 C36 82.6(4) . . . . ?
C23 C22 C27 C26 4.9(5) . . . . ?
C23 C22 C27 C28 -169.6(3) . . . . ?
C23 C24 C25 C26 1.9(6) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C25 C26 C27 C22 -4.1(6) . . . . ?
C25 C26 C27 C28 170.3(4) . . . . ?
C26 C27 C28 C29 153.0(3) . . . . ?
C26 C27 C28 C35 26.8(5) . . . . ?
C26 C27 C28 C36 -91.6(4) . . . . ?
C27 C22 C23 C24 -2.4(5) . . . . ?
C27 C28 C29 C30 -153.1(4) . . . . ?
C27 C28 C29 C34 32.0(5) . . . . ?
C28 C29 C30 C31 -173.0(4) . . . . ?
C28 C29 C34 N1 -6.8(5) . . . . ?
C28 C29 C34 C33 173.1(3) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C30 C29 C34 N1 178.0(4) . . . . ?
C30 C29 C34 C33 -2.0(6) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C32 C33 C34 N1 -179.4(4) . . . . ?
C32 C33 C34 C29 0.6(6) . . . . ?
C34 N1 C19 C18 83.6(4) . . . . ?
C34 N1 C19 C20 -94.4(4) . . . . ?
C34 N1 C22 C23 -161.3(3) . . . . ?
C34 N1 C22 C27 20.5(5) . . . . ?
C34 C29 C30 C31 2.0(7) . . . . ?
C35 C28 C29 C30 -27.4(6) . . . . ?
C35 C28 C29 C34 157.7(3) . . . . ?
C36 C28 C29 C30 91.6(4) . . . . ?
C36 C28 C29 C34 -83.3(4) . . . . ?
O3 C37 C38 C39 -178.5(3) . . . . ?
O3 C37 C42 C41 176.7(3) . . . . ?
O3 C37 C42 C43 -4.7(6) . . . . ?
O4 C43 C44 C45 -1.6(6) . . . . ?
O4 C43 C44 C49 178.4(4) . . . . ?
N2 C55 C56 C57 -177.2(3) . . . . ?
N2 C58 C59 C60 179.8(3) . . . . ?
N2 C58 C63 C62 -178.6(3) . . . . ?
N2 C58 C63 C64 9.2(5) . . . . ?
C37 O3 C49 C44 2.3(5) . . . . ?
C37 O3 C49 C48 -177.7(3) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
C37 C42 C43 O4 -174.8(4) . . . . ?
C37 C42 C43 C44 4.0(5) . . . . ?
C38 C37 C42 C41 -3.0(6) . . . . ?
C38 C37 C42 C43 175.6(4) . . . . ?
C38 C39 C40 C41 -1.4(7) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C39 C40 C41 C50 177.7(4) . . . . ?
C40 C41 C42 C37 2.5(6) . . . . ?
C40 C41 C42 C43 -176.0(4) . . . . ?
C41 C42 C43 O4 3.7(6) . . . . ?
C41 C42 C43 C44 -177.5(3) . . . . ?
C42 C37 C38 C39 1.1(7) . . . . ?
C42 C43 C44 C45 179.7(3) . . . . ?
C42 C43 C44 C49 -0.4(5) . . . . ?
C43 C44 C45 C46 -178.0(3) . . . . ?
C43 C44 C45 C51 2.6(6) . . . . ?
C43 C44 C49 O3 -2.8(5) . . . . ?
C43 C44 C49 C48 177.2(4) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
C45 C44 C49 O3 177.2(3) . . . . ?
C45 C44 C49 C48 -2.8(6) . . . . ?
C45 C46 C47 C48 -1.2(5) . . . . ?
C45 C46 C47 C52 179.3(3) . . . . ?
C46 C47 C48 C49 0.5(5) . . . . ?
C46 C47 C52 C53 158.4(3) . . . . ?
C46 C47 C52 C57 -20.9(5) . . . . ?
C47 C48 C49 O3 -178.4(3) . . . . ?
C47 C48 C49 C44 1.6(6) . . . . ?
C47 C52 C53 C54 -178.3(3) . . . . ?
C47 C52 C57 C56 178.6(3) . . . . ?
C48 C47 C52 C53 -21.0(5) . . . . ?
C48 C47 C52 C57 159.7(3) . . . . ?
C49 O3 C37 C38 -178.7(3) . . . . ?
C49 O3 C37 C42 1.6(5) . . . . ?
C49 C44 C45 C46 2.1(6) . . . . ?
C49 C44 C45 C51 -177.3(3) . . . . ?
C50 C41 C42 C37 -175.5(3) . . . . ?
C50 C41 C42 C43 5.9(6) . . . . ?
C51 C45 C46 C47 179.3(3) . . . . ?
C52 C47 C48 C49 180.0(3) . . . . ?
C52 C53 C54 C55 0.0(5) . . . . ?
C53 C52 C57 C56 -0.8(5) . . . . ?
C53 C54 C55 N2 177.5(3) . . . . ?
C53 C54 C55 C56 -1.4(5) . . . . ?
C54 C55 C56 C57 1.7(6) . . . . ?
C55 N2 C58 C59 5.3(5) . . . . ?
C55 N2 C58 C63 -174.2(3) . . . . ?
C55 N2 C70 C65 172.9(3) . . . . ?
C55 N2 C70 C69 -7.2(5) . . . . ?
C55 C56 C57 C52 -0.6(6) . . . . ?
C57 C52 C53 C54 1.1(5) . . . . ?
C58 N2 C55 C54 99.1(4) . . . . ?
C58 N2 C55 C56 -82.1(4) . . . . ?
C58 N2 C70 C65 -23.7(5) . . . . ?
C58 N2 C70 C69 156.3(3) . . . . ?
C58 C59 C60 C61 -1.1(6) . . . . ?
C58 C63 C64 C65 -35.3(4) . . . . ?
C58 C63 C64 C71 -160.4(3) . . . . ?
C58 C63 C64 C72 80.4(4) . . . . ?
C59 C58 C63 C62 1.9(5) . . . . ?
C59 C58 C63 C64 -170.3(3) . . . . ?
C59 C60 C61 C62 1.8(6) . . . . ?
C60 C61 C62 C63 -0.6(6) . . . . ?
C61 C62 C63 C58 -1.2(5) . . . . ?
C61 C62 C63 C64 170.7(3) . . . . ?
C62 C63 C64 C65 152.9(3) . . . . ?
C62 C63 C64 C71 27.8(5) . . . . ?
C62 C63 C64 C72 -91.4(4) . . . . ?
C63 C58 C59 C60 -0.8(5) . . . . ?
C63 C64 C65 C66 -150.9(3) . . . . ?
C63 C64 C65 C70 34.0(5) . . . . ?
C64 C65 C66 C67 -172.9(4) . . . . ?
C64 C65 C70 N2 -6.6(5) . . . . ?
C64 C65 C70 C69 173.4(3) . . . . ?
C65 C66 C67 C68 -1.0(6) . . . . ?
C66 C65 C70 N2 178.1(3) . . . . ?
C66 C65 C70 C69 -1.9(5) . . . . ?
C66 C67 C68 C69 -0.5(6) . . . . ?
C67 C68 C69 C70 0.8(6) . . . . ?
C68 C69 C70 N2 -179.5(3) . . . . ?
C68 C69 C70 C65 0.5(6) . . . . ?
C70 N2 C55 C54 -97.6(4) . . . . ?
C70 N2 C55 C56 81.3(5) . . . . ?
C70 N2 C58 C59 -158.2(3) . . . . ?
C70 N2 C58 C63 22.3(5) . . . . ?
C70 C65 C66 C67 2.2(6) . . . . ?
C71 C64 C65 C66 -25.9(5) . . . . ?
C71 C64 C65 C70 159.1(4) . . . . ?
C72 C64 C65 C66 92.4(4) . . . . ?
C72 C64 C65 C70 -82.6(4) . . . . ?
