#------------------------------------------------------------------------------
#$Date: 2020-04-02 01:56:04 +0300 (Thu, 02 Apr 2020) $
#$Revision: 249919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134590.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_4134590
loop_
_publ_author_name
'Liu, Bo'
'Böckmann, Marcus'
'Jiang, Wei'
'Doltsinis, Nikos L.'
'Wang, Zhaohui'
_publ_section_title
;
 Perylene Diimide-Embedded Double [8]Helicenes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00954
_journal_year                    2020
_chemical_formula_sum            'C98 H78 N2 O4'
_chemical_formula_weight         1347.62
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                85.6310(10)
_cell_angle_beta                 83.5720(10)
_cell_angle_gamma                87.6860(10)
_cell_formula_units_Z            2
_cell_length_a                   7.84580(10)
_cell_length_b                   19.9207(2)
_cell_length_c                   24.04610(10)
_cell_measurement_reflns_used    62618
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      74.6270
_cell_measurement_theta_min      2.7750
_cell_volume                     3721.85(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      169.99(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            130280
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.496
_diffrn_reflns_theta_max         66.496
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       cube
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         13037
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      2.059
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1106
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3784
_refine_ls_wR_factor_ref         0.3952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11141
_reflns_number_total             13037
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00954_si_003.cif
_cod_data_source_block           tx352a_sq
_cod_database_code               4134590
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.973
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 0.0709(2) 0.48986(9) 0.33602(7) 0.0557(5) Uani 1 1 d . . . . .
O2 O 0.3789(3) 0.46758(10) 0.16640(8) 0.0681(6) Uani 1 1 d . . . . .
O3 O 0.8543(5) 0.99074(16) 0.16985(14) 0.1072(9) Uani 1 1 d . U . . .
O4 O 0.5399(4) 1.01577(11) 0.33763(10) 0.0869(8) Uani 1 1 d . . . . .
N1 N 0.2170(3) 0.47833(11) 0.25033(9) 0.0528(5) Uani 1 1 d . . . . .
N2 N 0.6938(5) 1.00547(14) 0.25224(13) 0.0846(9) Uani 1 1 d . . . . .
C1 C 0.1679(3) 0.51424(13) 0.29787(10) 0.0470(6) Uani 1 1 d . . . . .
C2 C 0.2373(3) 0.58148(12) 0.29898(10) 0.0443(5) Uani 1 1 d . . . . .
C3 C 0.2030(3) 0.61659(12) 0.34626(9) 0.0425(5) Uani 1 1 d . . . . .
H3 H 0.133153 0.597830 0.376835 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2721(3) 0.68100(12) 0.34943(9) 0.0415(5) Uani 1 1 d . . . . .
C5 C 0.2499(3) 0.71673(12) 0.39998(9) 0.0431(5) Uani 1 1 d . . . . .
C6 C 0.2674(3) 0.78667(13) 0.39563(10) 0.0464(6) Uani 1 1 d . . . . .
C7 C 0.3600(3) 0.81870(12) 0.34564(10) 0.0470(6) Uani 1 1 d . . . . .
C8 C 0.4160(4) 0.88579(13) 0.34304(11) 0.0543(6) Uani 1 1 d . . . . .
H8 H 0.380930 0.912363 0.372659 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5200(4) 0.91226(14) 0.29816(12) 0.0588(7) Uani 1 1 d . . . . .
C10 C 0.5817(5) 0.98143(16) 0.29895(15) 0.0731(9) Uani 1 1 d . . . . .
C11 C 0.7494(5) 0.96835(19) 0.20644(15) 0.0831(11) Uani 1 1 d . . . . .
C12 C 0.6812(4) 0.90109(15) 0.20490(13) 0.0620(7) Uani 1 1 d . . . . .
C13 C 0.7241(4) 0.86477(15) 0.15954(12) 0.0601(7) Uani 1 1 d . . . . .
H13 H 0.797659 0.883082 0.129725 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6605(3) 0.80013(13) 0.15626(11) 0.0498(6) Uani 1 1 d . . . . .
C15 C 0.6923(3) 0.76305(14) 0.10622(10) 0.0509(6) Uani 1 1 d . . . . .
C16 C 0.5995(3) 0.70548(12) 0.10172(10) 0.0455(5) Uani 1 1 d . . . . .
C17 C 0.5168(3) 0.67136(12) 0.15279(10) 0.0455(6) Uani 1 1 d . . . . .
C18 C 0.4715(3) 0.60350(12) 0.15620(10) 0.0468(6) Uani 1 1 d . . . . .
H18 H 0.501736 0.578326 0.125375 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3844(3) 0.57325(13) 0.20342(9) 0.0463(6) Uani 1 1 d . . . . .
C20 C 0.3302(4) 0.50307(14) 0.20456(10) 0.0535(6) Uani 1 1 d . . . . .
C21 C 0.3398(3) 0.61028(12) 0.25136(9) 0.0421(5) Uani 1 1 d . . . . .
C22 C 0.3961(3) 0.67623(12) 0.25090(9) 0.0421(5) Uani 1 1 d . . . . .
C23 C 0.4887(3) 0.70683(12) 0.20201(10) 0.0444(6) Uani 1 1 d . . . . .
C24 C 0.5518(3) 0.77222(12) 0.20290(10) 0.0448(6) Uani 1 1 d . . . . .
C25 C 0.5102(3) 0.80896(13) 0.25115(10) 0.0474(6) Uani 1 1 d . . . . .
C26 C 0.4089(3) 0.78021(12) 0.29937(10) 0.0440(5) Uani 1 1 d . . . . .
C27 C 0.3580(3) 0.71219(12) 0.30039(9) 0.0422(5) Uani 1 1 d . . . . .
C28 C 0.5692(3) 0.87433(13) 0.25135(11) 0.0523(6) Uani 1 1 d . . . . .
C29 C 0.1972(3) 0.82426(13) 0.44166(11) 0.0534(6) Uani 1 1 d . . . . .
H29 H 0.206854 0.870787 0.439409 0.064 Uiso 1 1 calc R U . . .
C30 C 0.1166(4) 0.79232(14) 0.48862(11) 0.0560(6) Uani 1 1 d . . . . .
H30 H 0.056158 0.817786 0.515602 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1221(3) 0.72148(14) 0.49752(10) 0.0511(6) Uani 1 1 d . . . . .
C32 C 0.2079(3) 0.68291(12) 0.45530(9) 0.0445(5) Uani 1 1 d . . . . .
C33 C 0.2552(3) 0.61387(13) 0.47024(9) 0.0457(5) Uani 1 1 d . . . . .
C34 C 0.1632(3) 0.58161(13) 0.51759(9) 0.0495(6) Uani 1 1 d . . . . .
C35 C 0.0574(3) 0.62033(15) 0.55628(10) 0.0569(7) Uani 1 1 d . . . . .
H35 H -0.005011 0.598764 0.587227 0.068 Uiso 1 1 calc R U . . .
C36 C 0.0475(4) 0.68775(15) 0.54825(11) 0.0576(7) Uani 1 1 d . . . . .
H36 H -0.008936 0.712810 0.576235 0.069 Uiso 1 1 calc R U . . .
C37 C 0.1738(3) 0.50995(14) 0.52625(11) 0.0543(6) Uani 1 1 d . . . . .
H37 H 0.117825 0.488600 0.558543 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2648(3) 0.47307(14) 0.48765(11) 0.0542(6) Uani 1 1 d . . . . .
H38 H 0.254265 0.426587 0.489962 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3776(3) 0.50472(13) 0.44316(10) 0.0501(6) Uani 1 1 d . . . . .
C40 C 0.3906(3) 0.57545(12) 0.43946(9) 0.0462(5) Uani 1 1 d . . . . .
C41 C 0.5362(3) 0.60442(13) 0.40473(10) 0.0489(6) Uani 1 1 d . . . . .
C42 C 0.6203(3) 0.56593(15) 0.36183(11) 0.0562(7) Uani 1 1 d . . . . .
C43 C 0.5826(4) 0.49732(15) 0.36129(12) 0.0620(7) Uani 1 1 d . . . . .
H43 H 0.631943 0.472832 0.331846 0.074 Uiso 1 1 calc R U . . .
C44 C 0.4755(4) 0.46626(15) 0.40300(11) 0.0585(7) Uani 1 1 d . . . . .
H44 H 0.466518 0.419701 0.405140 0.070 Uiso 1 1 calc R U . . .
C45 C 0.6097(3) 0.66803(14) 0.41360(11) 0.0527(6) Uani 1 1 d . . . . .
C46 C 0.7321(3) 0.69688(16) 0.37150(12) 0.0619(7) Uani 1 1 d . . . . .
C47 C 0.7929(4) 0.66157(19) 0.32478(13) 0.0708(9) Uani 1 1 d . . . . .
H47 H 0.866455 0.682086 0.296035 0.085 Uiso 1 1 calc R U . . .
C48 C 0.7448(4) 0.59759(19) 0.32126(12) 0.0686(8) Uani 1 1 d . . . . .
H48 H 0.794295 0.573528 0.291580 0.082 Uiso 1 1 calc R U . . .
C49 C 0.7976(4) 0.76111(19) 0.37876(16) 0.0760(8) Uani 1 1 d . U . . .
H49 H 0.873186 0.781326 0.350437 0.091 Uiso 1 1 calc R U . . .
C50 C 0.7509(4) 0.79371(18) 0.42695(17) 0.0788(9) Uani 1 1 d . U . . .
H50 H 0.790139 0.836425 0.430574 0.095 Uiso 1 1 calc R U . . .
C51 C 0.6445(4) 0.76170(16) 0.46994(15) 0.0682(8) Uani 1 1 d . . . . .
H51 H 0.618650 0.781961 0.503582 0.082 Uiso 1 1 calc R U . . .
C52 C 0.5762(3) 0.70029(14) 0.46368(12) 0.0556(6) Uani 1 1 d . . . . .
H52 H 0.506198 0.679816 0.493414 0.067 Uiso 1 1 calc R U . . .
C53 C 0.8190(3) 0.78451(15) 0.06133(11) 0.0560(6) Uani 1 1 d . . . . .
H53 H 0.881490 0.822621 0.063911 0.067 Uiso 1 1 calc R U . . .
C54 C 0.8467(4) 0.74925(16) 0.01563(11) 0.0611(7) Uani 1 1 d . . . . .
H54 H 0.940888 0.758776 -0.010442 0.073 Uiso 1 1 calc R U . . .
C55 C 0.7347(4) 0.69728(15) 0.00600(11) 0.0577(7) Uani 1 1 d . . . . .
C56 C 0.5958(3) 0.68133(13) 0.04718(9) 0.0480(6) Uani 1 1 d . . . . .
C57 C 0.4567(3) 0.64358(14) 0.03021(10) 0.0534(6) Uani 1 1 d . . . . .
C58 C 0.4944(4) 0.60662(15) -0.01736(11) 0.0608(7) Uani 1 1 d . . . . .
C59 C 0.6484(4) 0.61693(17) -0.05398(11) 0.0686(8) Uani 1 1 d . . . . .
H59 H 0.673271 0.591018 -0.084615 0.082 Uiso 1 1 calc R U . . .
C60 C 0.7570(4) 0.66359(17) -0.04454(12) 0.0678(8) Uani 1 1 d . . . . .
H60 H 0.848538 0.674246 -0.071370 0.081 Uiso 1 1 calc R U . . .
C61 C 0.3777(5) 0.55699(17) -0.02814(13) 0.0709(8) Uani 1 1 d . . . . .
H61 H 0.401028 0.532686 -0.059797 0.085 Uiso 1 1 calc R U . . .
C62 C 0.2339(5) 0.54508(18) 0.00723(14) 0.0743(9) Uani 1 1 d . . . . .
H62 H 0.166782 0.509069 0.002175 0.089 Uiso 1 1 calc R U . . .
C63 C 0.1838(4) 0.58683(18) 0.05208(13) 0.0688(8) Uani 1 1 d . . . . .
C64 C 0.0373(5) 0.5733(2) 0.09061(15) 0.0824(9) Uani 1 1 d . U . . .
H64 H -0.028674 0.536698 0.086349 0.099 Uiso 1 1 calc R U . . .
C65 C -0.0080(4) 0.6123(2) 0.13297(15) 0.0846(10) Uani 1 1 d . U . . .
H65 H -0.094355 0.598700 0.160788 0.101 Uiso 1 1 calc R U . . .
C66 C 0.0742(4) 0.6746(2) 0.13632(13) 0.0789(10) Uani 1 1 d . . . . .
C67 C 0.0188(5) 0.7169(3) 0.17932(15) 0.0956(12) Uani 1 1 d . U . . .
H67 H -0.064669 0.702016 0.207625 0.115 Uiso 1 1 calc R U . . .
C68 C 0.0815(5) 0.7770(3) 0.18078(15) 0.0971(12) Uani 1 1 d . U . . .
H68 H 0.052644 0.801478 0.212122 0.117 Uiso 1 1 calc R U . . .
C69 C 0.1955(5) 0.8055(2) 0.13370(14) 0.0778(10) Uani 1 1 d . . . . .
C70 C 0.2401(6) 0.8731(2) 0.12913(19) 0.0997(14) Uani 1 1 d . . . . .
H70 H 0.207493 0.899624 0.158929 0.120 Uiso 1 1 calc R U . . .
C71 C 0.3301(7) 0.9006(2) 0.0820(2) 0.1061(15) Uani 1 1 d . . . . .
H71 H 0.359470 0.945561 0.080030 0.127 Uiso 1 1 calc R U . . .
C72 C 0.3795(6) 0.86144(19) 0.03614(17) 0.0884(11) Uani 1 1 d . . . . .
H72 H 0.437756 0.880730 0.003369 0.106 Uiso 1 1 calc R U . . .
C73 C 0.3412(4) 0.79541(16) 0.04028(13) 0.0666(8) Uani 1 1 d . . . . .
H73 H 0.373378 0.769918 0.009770 0.080 Uiso 1 1 calc R U . . .
C74 C 0.2530(4) 0.76364(17) 0.08990(12) 0.0655(8) Uani 1 1 d . . . . .
C75 C 0.2076(4) 0.69331(17) 0.09476(11) 0.0618(7) Uani 1 1 d . . . . .
C76 C 0.2850(4) 0.64280(15) 0.05878(10) 0.0572(7) Uani 1 1 d . . . . .
C77 C 0.1426(5) 0.41136(17) 0.24814(14) 0.0790(9) Uani 1 1 d D U . . .
H77 H 0.215480 0.397321 0.214977 0.095 Uiso 1 1 calc R U . . .
C78 C -0.0186(9) 0.4189(3) 0.2228(4) 0.177(3) Uani 1 1 d D U . . .
H78C H -0.003414 0.453131 0.191922 0.212 Uiso 1 1 calc R U . . .
H78D H -0.105136 0.436399 0.250538 0.212 Uiso 1 1 calc R U . . .
C79 C -0.0894(8) 0.3588(3) 0.2012(3) 0.1289(18) Uani 1 1 d D U . . .
H79A H -0.141305 0.330512 0.232732 0.155 Uiso 1 1 calc R U . . .
H79B H 0.004095 0.332863 0.182393 0.155 Uiso 1 1 calc R U . . .
C80 C -0.2214(10) 0.3766(4) 0.1611(3) 0.155(2) Uani 1 1 d D U . . .
H80A H -0.300830 0.410770 0.176450 0.186 Uiso 1 1 calc R U . . .
H80B H -0.164183 0.395637 0.125875 0.186 Uiso 1 1 calc R U . . .
C81 C -0.3190(9) 0.3179(3) 0.1500(2) 0.135(2) Uani 1 1 d D U . . .
H81A H -0.429843 0.333372 0.138823 0.162 Uiso 1 1 calc R U . . .
H81B H -0.338793 0.288827 0.184173 0.162 Uiso 1 1 calc R U . . .
C82 C -0.2257(6) 0.2791(3) 0.10527(18) 0.1070(14) Uani 1 1 d D U . . .
H82A H -0.213976 0.307376 0.071002 0.160 Uiso 1 1 d R U . . .
H82B H -0.288426 0.240036 0.100072 0.160 Uiso 1 1 d R U . . .
H82C H -0.114026 0.265236 0.115412 0.160 Uiso 1 1 d R U . . .
C83 C 0.1972(8) 0.3577(2) 0.2882(3) 0.1340(19) Uani 1 1 d D U . . .
H83A H 0.136308 0.365620 0.324607 0.161 Uiso 1 1 calc R U . . .
H83B H 0.157234 0.315606 0.277351 0.161 Uiso 1 1 calc R U . . .
C84 C 0.3760(6) 0.3474(2) 0.29574(18) 0.1000(13) Uani 1 1 d D U . . .
H84A H 0.411078 0.386163 0.313141 0.120 Uiso 1 1 calc R U . . .
H84B H 0.439688 0.347347 0.258764 0.120 Uiso 1 1 calc R U . . .
C85 C 0.4308(8) 0.2870(3) 0.3286(3) 0.137(2) Uani 1 1 d D U . . .
H85A H 0.352635 0.283152 0.362796 0.165 Uiso 1 1 calc R U . . .
H85B H 0.411982 0.248745 0.307607 0.165 Uiso 1 1 calc R U . . .
C86 C 0.6032(9) 0.2785(3) 0.3449(4) 0.156(3) Uani 1 1 d D U . . .
H86A H 0.622032 0.316622 0.366035 0.187 Uiso 1 1 calc R U . . .
H86B H 0.681585 0.282469 0.310704 0.187 Uiso 1 1 calc R U . . .
C87 C 0.6568(10) 0.2172(3) 0.3779(3) 0.147(2) Uani 1 1 d D U . . .
H87A H 0.779564 0.211437 0.373266 0.221 Uiso 1 1 d R U . . .
H87B H 0.606324 0.178877 0.365056 0.221 Uiso 1 1 d R U . . .
H87C H 0.617795 0.221227 0.416786 0.221 Uiso 1 1 d R U . . .
C88 C 0.7538(7) 1.0744(2) 0.2523(2) 0.1129(17) Uani 1 1 d D U . . .
H88 H 0.702052 1.086329 0.289437 0.135 Uiso 1 1 calc R U . . .
C89 C 0.9397(10) 1.0797(4) 0.2590(4) 0.187(3) Uani 1 1 d D U . . .
H89A H 0.954866 1.124432 0.270642 0.224 Uiso 1 1 calc R U . . .
H89B H 1.002413 1.077407 0.222003 0.224 Uiso 1 1 calc R U . . .
C90 C 1.0270(13) 1.0306(5) 0.2981(6) 0.224(5) Uani 1 1 d D U . . .
H90A H 0.960849 0.990054 0.302111 0.269 Uiso 1 1 calc R U . . .
H90B H 1.137618 1.018814 0.278421 0.269 Uiso 1 1 calc R U . . .
C91 C 1.060(2) 1.0448(9) 0.3561(6) 0.312(7) Uani 1 1 d D U . . .
H91A H 1.130358 1.007964 0.370979 0.375 Uiso 1 1 calc R U . . .
H91B H 0.951439 1.045478 0.379652 0.375 Uiso 1 1 calc R U . . .
C92 C 1.149(3) 1.1105(9) 0.3608(8) 0.335(8) Uani 1 1 d D U . . .
H92A H 1.066872 1.148087 0.357719 0.402 Uiso 1 1 calc R U . . .
H92B H 1.240369 1.116619 0.330479 0.402 Uiso 1 1 calc R U . . .
C93 C 1.222(2) 1.1091(10) 0.4172(8) 0.368(11) Uani 1 1 d D U . . .
H93A H 1.336890 1.090034 0.413908 0.552 Uiso 1 1 d R U . . .
H93B H 1.153731 1.084854 0.447168 0.552 Uiso 1 1 d R U . . .
H93C H 1.224551 1.155523 0.425008 0.552 Uiso 1 1 d R U . . .
C94 C 0.6604(13) 1.1233(3) 0.2157(5) 0.213(4) Uani 1 1 d D U . . .
H94A H 0.671795 1.167043 0.229842 0.256 Uiso 1 1 calc R U . . .
H94B H 0.726383 1.124412 0.179080 0.256 Uiso 1 1 calc R U . . .
C95 C 0.4826(13) 1.1204(4) 0.2055(5) 0.212(4) Uani 1 1 d D U . . .
H95A H 0.422456 1.107230 0.241881 0.255 Uiso 1 1 calc R U . . .
H95B H 0.479784 1.081779 0.183355 0.255 Uiso 1 1 calc R U . . .
C96 C 0.3664(15) 1.1713(4) 0.1801(5) 0.228(4) Uani 1 1 d D U . . .
H96A H 0.413268 1.215373 0.181234 0.274 Uiso 1 1 calc R U . . .
H96B H 0.256388 1.170880 0.202965 0.274 Uiso 1 1 calc R U . . .
C97 C 0.337(2) 1.1617(5) 0.1208(5) 0.254(5) Uani 1 1 d D U . . .
H97A H 0.445030 1.167656 0.097545 0.305 Uiso 1 1 calc R U . . .
H97B H 0.258440 1.197488 0.108938 0.305 Uiso 1 1 calc R U . . .
C98 C 0.266(3) 1.0955(7) 0.1083(7) 0.315(9) Uani 1 1 d D U . . .
H98A H 0.301865 1.088621 0.069626 0.472 Uiso 1 1 d R U . . .
H98B H 0.144125 1.091321 0.115686 0.472 Uiso 1 1 d R U . . .
H98C H 0.322235 1.062301 0.131726 0.472 Uiso 1 1 d R U . . .
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
_geom_angle_publ_flag
C1 N1 C20 123.4(2) . . ?
C1 N1 C77 117.9(2) . . ?
C20 N1 C77 118.7(2) . . ?
C11 N2 C10 124.3(3) . . ?
C11 N2 C88 118.5(3) . . ?
C10 N2 C88 117.2(3) . . ?
O1 C1 N1 120.1(2) . . ?
O1 C1 C2 122.2(2) . . ?
N1 C1 C2 117.7(2) . . ?
C3 C2 C21 120.0(2) . . ?
C3 C2 C1 119.9(2) . . ?
C21 C2 C1 120.2(2) . . ?
C2 C3 C4 121.4(2) . . ?
C27 C4 C3 118.2(2) . . ?
C27 C4 C5 119.0(2) . . ?
C3 C4 C5 122.8(2) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C32 118.6(2) . . ?
C4 C5 C32 122.5(2) . . ?
C5 C6 C29 118.6(2) . . ?
C5 C6 C7 119.5(2) . . ?
C29 C6 C7 121.9(2) . . ?
C26 C7 C8 118.3(2) . . ?
C26 C7 C6 118.9(2) . . ?
C8 C7 C6 122.6(2) . . ?
C9 C8 C7 121.6(2) . . ?
C8 C9 C28 120.7(2) . . ?
C8 C9 C10 119.3(3) . . ?
C28 C9 C10 120.0(3) . . ?
O4 C10 N2 121.1(3) . . ?
O4 C10 C9 122.0(3) . . ?
N2 C10 C9 116.9(3) . . ?
O3 C11 N2 120.3(3) . . ?
O3 C11 C12 121.3(3) . . ?
N2 C11 C12 118.3(3) . . ?
C13 C12 C28 120.3(3) . . ?
C13 C12 C11 120.3(3) . . ?
C28 C12 C11 119.4(3) . . ?
C12 C13 C14 122.0(2) . . ?
C13 C14 C24 118.1(2) . . ?
C13 C14 C15 122.9(2) . . ?
C24 C14 C15 118.9(2) . . ?
C16 C15 C53 119.5(2) . . ?
C16 C15 C14 119.9(2) . . ?
C53 C15 C14 120.7(2) . . ?
C15 C16 C56 118.4(2) . . ?
C15 C16 C17 118.6(2) . . ?
C56 C16 C17 123.0(2) . . ?
C18 C17 C23 118.3(2) . . ?
C18 C17 C16 122.8(2) . . ?
C23 C17 C16 118.8(2) . . ?
C19 C18 C17 122.2(2) . . ?
C18 C19 C21 119.9(2) . . ?
C18 C19 C20 120.8(2) . . ?
C21 C19 C20 119.2(2) . . ?
O2 C20 N1 120.5(2) . . ?
O2 C20 C19 121.2(2) . . ?
N1 C20 C19 118.3(2) . . ?
C22 C21 C19 119.1(2) . . ?
C22 C21 C2 120.2(2) . . ?
C19 C21 C2 120.7(2) . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 C27 118.9(2) . . ?
C23 C22 C27 120.7(2) . . ?
C24 C23 C17 120.7(2) . . ?
C24 C23 C22 119.9(2) . . ?
C17 C23 C22 119.5(2) . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 C14 120.1(2) . . ?
C25 C24 C14 120.3(2) . . ?
C28 C25 C24 119.5(2) . . ?
C28 C25 C26 119.6(2) . . ?
C24 C25 C26 120.9(2) . . ?
C7 C26 C27 120.3(2) . . ?
C7 C26 C25 120.2(2) . . ?
C27 C26 C25 119.5(2) . . ?
C4 C27 C26 120.3(2) . . ?
C4 C27 C22 120.7(2) . . ?
C26 C27 C22 119.1(2) . . ?
C25 C28 C9 119.5(2) . . ?
C25 C28 C12 119.5(2) . . ?
C9 C28 C12 120.9(2) . . ?
C30 C29 C6 120.3(2) . . ?
C29 C30 C31 121.7(2) . . ?
C30 C31 C32 118.9(2) . . ?
C30 C31 C36 122.0(2) . . ?
C32 C31 C36 119.0(2) . . ?
C31 C32 C33 118.3(2) . . ?
C31 C32 C5 117.5(2) . . ?
C33 C32 C5 124.1(2) . . ?
C34 C33 C32 117.6(2) . . ?
C34 C33 C40 118.0(2) . . ?
C32 C33 C40 124.4(2) . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 C37 119.7(2) . . ?
C35 C34 C37 120.2(2) . . ?
C36 C35 C34 120.3(2) . . ?
C35 C36 C31 121.0(2) . . ?
C38 C37 C34 120.1(2) . . ?
C37 C38 C39 120.8(2) . . ?
C40 C39 C44 119.7(2) . . ?
C40 C39 C38 119.2(2) . . ?
C44 C39 C38 121.1(2) . . ?
C39 C40 C41 117.9(2) . . ?
C39 C40 C33 117.3(2) . . ?
C41 C40 C33 124.8(2) . . ?
C42 C41 C40 117.9(2) . . ?
C42 C41 C45 117.7(2) . . ?
C40 C41 C45 124.3(2) . . ?
C43 C42 C41 119.3(2) . . ?
C43 C42 C48 121.9(3) . . ?
C41 C42 C48 118.8(3) . . ?
C44 C43 C42 121.3(2) . . ?
C43 C44 C39 120.1(3) . . ?
C52 C45 C46 117.6(3) . . ?
C52 C45 C41 123.3(2) . . ?
C46 C45 C41 118.9(2) . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 C49 120.6(3) . . ?
C45 C46 C49 119.0(3) . . ?
C48 C47 C46 120.2(3) . . ?
C47 C48 C42 122.0(3) . . ?
C50 C49 C46 121.2(3) . . ?
C49 C50 C51 118.8(3) . . ?
C52 C51 C50 121.2(3) . . ?
C51 C52 C45 121.6(3) . . ?
C54 C53 C15 119.6(3) . . ?
C53 C54 C55 121.6(2) . . ?
C56 C55 C60 120.0(3) . . ?
C56 C55 C54 118.6(2) . . ?
C60 C55 C54 121.4(2) . . ?
C55 C56 C16 117.6(2) . . ?
C55 C56 C57 117.4(2) . . ?
C16 C56 C57 125.0(2) . . ?
C58 C57 C76 118.8(2) . . ?
C58 C57 C56 117.1(2) . . ?
C76 C57 C56 124.1(2) . . ?
C57 C58 C59 120.9(3) . . ?
C57 C58 C61 119.1(3) . . ?
C59 C58 C61 120.0(2) . . ?
C60 C59 C58 120.3(3) . . ?
C59 C60 C55 120.9(3) . . ?
C62 C61 C58 120.7(3) . . ?
C61 C62 C63 121.0(3) . . ?
C64 C63 C62 121.5(3) . . ?
C64 C63 C76 119.3(3) . . ?
C62 C63 C76 119.2(3) . . ?
C65 C64 C63 121.2(4) . . ?
C64 C65 C66 121.1(3) . . ?
C67 C66 C75 120.8(4) . . ?
C67 C66 C65 120.6(3) . . ?
C75 C66 C65 118.6(3) . . ?
C68 C67 C66 122.0(4) . . ?
C67 C68 C69 120.5(3) . . ?
C70 C69 C74 119.8(4) . . ?
C70 C69 C68 122.1(3) . . ?
C74 C69 C68 117.9(4) . . ?
C71 C70 C69 121.2(3) . . ?
C70 C71 C72 120.4(4) . . ?
C73 C72 C71 119.3(4) . . ?
C72 C73 C74 122.2(3) . . ?
C69 C74 C73 116.8(3) . . ?
C69 C74 C75 119.9(3) . . ?
C73 C74 C75 123.1(3) . . ?
C66 C75 C76 118.6(3) . . ?
C66 C75 C74 116.6(3) . . ?
C76 C75 C74 124.7(2) . . ?
C63 C76 C57 117.3(3) . . ?
C63 C76 C75 117.0(3) . . ?
C57 C76 C75 125.7(3) . . ?
C78 C77 C83 128.6(5) . . ?
C78 C77 N1 110.0(4) . . ?
C83 C77 N1 116.4(3) . . ?
C77 C78 C79 119.0(5) . . ?
C78 C79 C80 113.3(5) . . ?
C81 C80 C79 112.8(6) . . ?
C80 C81 C82 111.4(5) . . ?
C84 C83 C77 120.2(5) . . ?
C83 C84 C85 119.1(4) . . ?
C86 C85 C84 121.8(5) . . ?
C85 C86 C87 121.2(6) . . ?
N2 C88 C94 112.3(4) . . ?
N2 C88 C89 115.4(4) . . ?
C94 C88 C89 122.8(5) . . ?
C88 C89 C90 120.9(6) . . ?
C91 C90 C89 124.1(11) . . ?
C90 C91 C92 115.6(11) . . ?
C91 C92 C93 109.9(12) . . ?
C95 C94 C88 126.2(6) . . ?
C94 C95 C96 131.3(7) . . ?
C95 C96 C97 115.3(10) . . ?
C96 C97 C98 118.1(10) . . ?
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 1.209(3) . ?
O2 C20 1.219(3) . ?
O3 C11 1.208(4) . ?
O4 C10 1.205(4) . ?
N1 C1 1.404(3) . ?
N1 C20 1.406(3) . ?
N1 C77 1.485(4) . ?
N2 C11 1.393(4) . ?
N2 C10 1.412(4) . ?
N2 C88 1.470(4) . ?
C1 C2 1.470(4) . ?
C2 C3 1.375(3) . ?
C2 C21 1.420(3) . ?
C3 C4 1.423(3) . ?
C4 C27 1.405(3) . ?
C4 C5 1.445(3) . ?
C5 C6 1.400(3) . ?
C5 C32 1.454(3) . ?
C6 C29 1.430(3) . ?
C6 C7 1.451(3) . ?
C7 C26 1.409(3) . ?
C7 C8 1.418(4) . ?
C8 C9 1.364(4) . ?
C9 C28 1.413(4) . ?
C9 C10 1.481(4) . ?
C11 C12 1.467(4) . ?
C12 C13 1.358(4) . ?
C12 C28 1.425(4) . ?
C13 C14 1.410(4) . ?
C14 C24 1.422(3) . ?
C14 C15 1.452(4) . ?
C15 C16 1.400(4) . ?
C15 C53 1.435(3) . ?
C16 C56 1.435(3) . ?
C16 C17 1.456(3) . ?
C17 C18 1.406(4) . ?
C17 C23 1.416(3) . ?
C18 C19 1.369(3) . ?
C19 C21 1.419(3) . ?
C19 C20 1.475(4) . ?
C21 C22 1.402(4) . ?
C22 C23 1.420(3) . ?
C22 C27 1.432(3) . ?
C23 C24 1.415(4) . ?
C24 C25 1.419(3) . ?
C25 C28 1.400(4) . ?
C25 C26 1.426(3) . ?
C26 C27 1.426(4) . ?
C29 C30 1.358(4) . ?
C30 C31 1.411(4) . ?
C31 C32 1.414(3) . ?
C31 C36 1.425(4) . ?
C32 C33 1.439(4) . ?
C33 C34 1.404(3) . ?
C33 C40 1.451(3) . ?
C34 C35 1.426(4) . ?
C34 C37 1.427(4) . ?
C35 C36 1.343(4) . ?
C37 C38 1.351(4) . ?
C38 C39 1.433(4) . ?
C39 C40 1.412(4) . ?
C39 C44 1.417(4) . ?
C40 C41 1.450(4) . ?
C41 C42 1.420(4) . ?
C41 C45 1.453(4) . ?
C42 C43 1.411(4) . ?
C42 C48 1.430(4) . ?
C43 C44 1.362(4) . ?
C45 C52 1.402(4) . ?
C45 C46 1.420(4) . ?
C46 C47 1.399(5) . ?
C46 C49 1.428(5) . ?
C47 C48 1.355(5) . ?
C49 C50 1.378(6) . ?
C50 C51 1.386(5) . ?
C51 C52 1.380(4) . ?
C53 C54 1.342(4) . ?
C54 C55 1.433(4) . ?
C55 C56 1.417(3) . ?
C55 C60 1.423(4) . ?
C56 C57 1.461(4) . ?
C57 C58 1.405(4) . ?
C57 C76 1.442(4) . ?
C58 C59 1.425(4) . ?
C58 C61 1.431(4) . ?
C59 C60 1.335(5) . ?
C61 C62 1.353(5) . ?
C62 C63 1.423(5) . ?
C63 C64 1.414(5) . ?
C63 C76 1.424(5) . ?
C64 C65 1.335(6) . ?
C65 C66 1.433(6) . ?
C66 C67 1.404(6) . ?
C66 C75 1.405(4) . ?
C67 C68 1.318(7) . ?
C68 C69 1.456(6) . ?
C69 C70 1.396(6) . ?
C69 C74 1.417(4) . ?
C70 C71 1.356(7) . ?
C71 C72 1.410(6) . ?
C72 C73 1.355(5) . ?
C73 C74 1.428(4) . ?
C74 C75 1.452(5) . ?
C75 C76 1.448(4) . ?
C77 C78 1.461(6) . ?
C77 C83 1.468(6) . ?
C78 C79 1.493(6) . ?
C79 C80 1.508(7) . ?
C80 C81 1.480(7) . ?
C81 C82 1.482(6) . ?
C83 C84 1.439(6) . ?
C84 C85 1.464(6) . ?
C85 C86 1.450(7) . ?
C86 C87 1.479(6) . ?
C88 C94 1.489(7) . ?
C88 C89 1.494(7) . ?
C89 C90 1.505(8) . ?
C90 C91 1.496(9) . ?
C91 C92 1.523(9) . ?
C92 C93 1.529(10) . ?
C94 C95 1.448(8) . ?
C95 C96 1.478(8) . ?
C96 C97 1.497(8) . ?
C97 C98 1.513(9) . ?
