#------------------------------------------------------------------------------
#$Date: 2022-09-19 04:25:10 +0300 (Mon, 19 Sep 2022) $
#$Revision: 277975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245506.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_7245506
loop_
_publ_author_name
'Rakumitsu, Kenta'
'Fujii, Miho'
'Kusumoto, Sotaro'
'Kikkawa, Shoko'
'Azumaya, Isao'
'Yokoyama, Akihiro'
_publ_section_title
;
 Synthesis, crystal structure, and properties of methyl-substituted
 coronene amide analogue
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              26411
_journal_page_last               26417
_journal_paper_doi               10.1039/D2RA04035B
_journal_volume                  12
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H39 N3 O3'
_chemical_formula_sum            'C36 H39 N3 O3'
_chemical_formula_weight         561.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-12-25 deposited with the CCDC.	2022-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.5650(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.26590(10)
_cell_length_b                   25.57580(10)
_cell_length_c                   11.44520(10)
_cell_measurement_reflns_used    32191
_cell_measurement_temperature    93
_cell_measurement_theta_max      73.17
_cell_measurement_theta_min      3.46
_cell_volume                     2949.60(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39543
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         3.456
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1200.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/n-hexane'
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details
;
 Flack x determined using 4678 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.55(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     823
_refine_ls_number_reflns         10360
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0773P)²+0.3718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                10048
_reflns_number_total             10360
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2ra04035b2.cif
_cod_data_source_block           kkw_ayo210825_01_DCM-nHx
_cod_database_code               7245506
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+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
O6 O -0.01398(17) 0.15347(6) -0.00447(16) 0.0222(3) Uani 1 1 d . . . . .
O12 O 0.32390(18) 0.45295(6) -0.00750(16) 0.0259(4) Uani 1 1 d . . . . .
O18 O 0.4465(2) 0.31441(7) 0.71856(16) 0.0310(4) Uani 1 1 d . . . . .
O45 O 0.18360(17) 0.85626(6) 0.46305(15) 0.0221(3) Uani 1 1 d . . . . .
O51 O 0.53253(18) 0.56521(7) 0.42254(16) 0.0277(4) Uani 1 1 d . . . . .
O57 O 0.67258(17) 0.69117(6) 1.16989(15) 0.0229(4) Uani 1 1 d . . . . .
N5 N 0.08997(19) 0.17696(7) 0.21152(18) 0.0163(4) Uani 1 1 d . . . . .
N11 N 0.20455(19) 0.37721(7) -0.06348(18) 0.0187(4) Uani 1 1 d . . . . .
N17 N 0.4545(2) 0.36726(7) 0.56187(19) 0.0209(4) Uani 1 1 d . . . . .
N44 N 0.30175(19) 0.83213(7) 0.67733(18) 0.0165(4) Uani 1 1 d . . . . .
N50 N 0.4013(2) 0.63716(7) 0.37906(18) 0.0197(4) Uani 1 1 d . . . . .
N56 N 0.67857(19) 0.64087(7) 1.00732(18) 0.0163(4) Uani 1 1 d . . . . .
C1 C 0.3450(2) 0.28196(9) 0.5032(2) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.3078(2) 0.23499(9) 0.5388(2) 0.0190(5) Uani 1 1 d . . . . .
H2 H 0.342(3) 0.2280(10) 0.638(3) 0.021(7) Uiso 1 1 d . . . . .
C3 C 0.2279(2) 0.19789(8) 0.4491(2) 0.0178(4) Uani 1 1 d . . . . .
C4 C 0.1792(2) 0.20961(8) 0.3134(2) 0.0159(4) Uani 1 1 d . . . . .
C6 C 0.0588(2) 0.18460(8) 0.0801(2) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.1080(2) 0.23175(8) 0.0452(2) 0.0171(4) Uani 1 1 d . . . . .
C8 C 0.0825(2) 0.24068(9) -0.0842(2) 0.0184(4) Uani 1 1 d . . . . .
H8 H 0.036(3) 0.2147(12) -0.154(3) 0.032(8) Uiso 1 1 d . . . . .
C9 C 0.1198(2) 0.28659(9) -0.1246(2) 0.0180(4) Uani 1 1 d . . . . .
C10 C 0.1785(2) 0.32673(8) -0.0308(2) 0.0167(4) Uani 1 1 d . . . . .
C12 C 0.2958(2) 0.41133(8) 0.0279(2) 0.0191(5) Uani 1 1 d . . . . .
C13 C 0.3486(2) 0.39655(9) 0.1657(2) 0.0180(4) Uani 1 1 d . . . . .
C14 C 0.4426(2) 0.42773(9) 0.2621(2) 0.0200(5) Uani 1 1 d . . . . .
H14 H 0.483(3) 0.4568(12) 0.238(3) 0.026(7) Uiso 1 1 d . . . . .
C15 C 0.4900(2) 0.41738(8) 0.3949(2) 0.0193(5) Uani 1 1 d . . . . .
C16 C 0.4300(2) 0.37542(8) 0.4315(2) 0.0175(4) Uani 1 1 d . . . . .
C18 C 0.4196(3) 0.32082(9) 0.6031(2) 0.0220(5) Uani 1 1 d . . . . .
C19 C 0.3036(2) 0.29271(8) 0.3715(2) 0.0155(4) Uani 1 1 d . . . . .
C20 C 0.2217(2) 0.25660(8) 0.2763(2) 0.0153(4) Uani 1 1 d . . . . .
C21 C 0.1820(2) 0.26806(8) 0.1409(2) 0.0148(4) Uani 1 1 d . . . . .
C22 C 0.2191(2) 0.31558(8) 0.1029(2) 0.0162(4) Uani 1 1 d . . . . .
C23 C 0.3031(2) 0.35136(8) 0.2007(2) 0.0161(4) Uani 1 1 d . . . . .
C24 C 0.3454(2) 0.34065(8) 0.3350(2) 0.0164(4) Uani 1 1 d . . . . .
C25 C 0.2064(3) 0.14848(9) 0.5107(2) 0.0227(5) Uani 1 1 d . . . . .
H25A H 0.232313 0.117977 0.475594 0.027 Uiso 1 1 calc R U . . .
H25B H 0.112520 0.145613 0.490788 0.027 Uiso 1 1 calc R U . . .
H25C H 0.260574 0.149948 0.605628 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0088(2) 0.13655(8) 0.2348(2) 0.0190(4) Uani 1 1 d . . . . .
H26A H 0.067226 0.114494 0.309549 0.023 Uiso 1 1 calc R U . . .
H26B H -0.032520 0.113788 0.156807 0.023 Uiso 1 1 calc R U . . .
C27 C -0.0997(2) 0.16041(9) 0.2633(2) 0.0218(5) Uani 1 1 d . . . . .
H27 H -0.057310 0.183935 0.340944 0.026 Uiso 1 1 calc R U . . .
C28 C -0.1724(3) 0.11639(11) 0.2961(3) 0.0329(6) Uani 1 1 d . . . . .
H28A H -0.212714 0.092580 0.221380 0.039 Uiso 1 1 calc R U . . .
H28B H -0.241750 0.131401 0.315238 0.039 Uiso 1 1 calc R U . . .
H28C H -0.109005 0.097054 0.372457 0.039 Uiso 1 1 calc R U . . .
C29 C -0.1975(3) 0.19250(10) 0.1475(2) 0.0282(5) Uani 1 1 d . . . . .
H29A H -0.241537 0.169673 0.071309 0.034 Uiso 1 1 calc R U . . .
H29B H -0.149512 0.220201 0.127244 0.034 Uiso 1 1 calc R U . . .
H29C H -0.264171 0.208190 0.169724 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1063(3) 0.28703(9) -0.2625(2) 0.0222(5) Uani 1 1 d . . . . .
H30A H 0.110781 0.251122 -0.290190 0.027 Uiso 1 1 calc R U . . .
H30B H 0.178555 0.307676 -0.264779 0.027 Uiso 1 1 calc R U . . .
H30C H 0.020892 0.302583 -0.321775 0.027 Uiso 1 1 calc R U . . .
C31 C 0.1206(2) 0.40244(9) -0.1907(2) 0.0214(5) Uani 1 1 d . . . . .
H31A H 0.069732 0.375215 -0.255200 0.026 Uiso 1 1 calc R U . . .
H31B H 0.178402 0.420345 -0.222673 0.026 Uiso 1 1 calc R U . . .
C32 C 0.0239(2) 0.44217(9) -0.1807(2) 0.0215(5) Uani 1 1 d . . . . .
H32 H 0.074401 0.466750 -0.107071 0.026 Uiso 1 1 calc R U . . .
C33 C -0.0823(3) 0.41465(10) -0.1545(3) 0.0272(5) Uani 1 1 d . . . . .
H33A H -0.039539 0.393847 -0.074407 0.033 Uiso 1 1 calc R U . . .
H33B H -0.134886 0.391655 -0.228096 0.033 Uiso 1 1 calc R U . . .
H33C H -0.140441 0.440817 -0.144179 0.033 Uiso 1 1 calc R U . . .
C34 C -0.0373(3) 0.47316(9) -0.3090(2) 0.0256(5) Uani 1 1 d . . . . .
H34A H -0.082699 0.449082 -0.382218 0.031 Uiso 1 1 calc R U . . .
H34B H 0.032990 0.491673 -0.320385 0.031 Uiso 1 1 calc R U . . .
H34C H -0.101179 0.498524 -0.306212 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6094(2) 0.44817(9) 0.4868(2) 0.0255(5) Uani 1 1 d . . . . .
H35A H 0.656895 0.461558 0.439259 0.031 Uiso 1 1 calc R U . . .
H35B H 0.668486 0.425458 0.558113 0.031 Uiso 1 1 calc R U . . .
H35C H 0.580506 0.477527 0.522912 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4858(3) 0.41131(10) 0.6546(2) 0.0322(6) Uani 1 1 d D . . . .
H36B H 0.572744 0.426493 0.671174 0.012(11) Uiso 0.5 1 calc R . P A 1
H36A H 0.492094 0.398395 0.738754 0.06(2) Uiso 0.5 1 calc R . P A 1
H36C H 0.556675 0.399779 0.739907 0.042(18) Uiso 0.5 1 calc R . P B 2
H36D H 0.522683 0.440110 0.623045 0.07(3) Uiso 0.5 1 calc R . P B 2
C37A C 0.3703(5) 0.45674(18) 0.5956(4) 0.0226(10) Uani 0.5 1 d D . P C 1
H37A H 0.389024 0.483783 0.542916 0.027 Uiso 0.5 1 calc R U P C 1
C38 C 0.2454(5) 0.4403(2) 0.5401(4) 0.0792(16) Uani 1 1 d D . . . .
H38A H 0.231542 0.415967 0.598976 0.119 Uiso 0.5 1 calc R U P C 1
H38B H 0.226773 0.422487 0.457875 0.119 Uiso 0.5 1 calc R U P C 1
H38C H 0.185775 0.470314 0.522447 0.119 Uiso 0.5 1 calc R U P C 1
H38D H 0.259677 0.468109 0.488799 0.119 Uiso 0.5 1 calc R U P C 2
H38E H 0.172820 0.450220 0.560590 0.119 Uiso 0.5 1 calc R U P C 2
H38F H 0.222536 0.407756 0.489572 0.119 Uiso 0.5 1 calc R U P C 2
C39A C 0.4287(8) 0.4762(2) 0.7717(8) 0.0485(18) Uani 0.5 1 d D . P C 1
H39A H 0.497226 0.451754 0.828336 0.073 Uiso 0.5 1 calc R U P C 1
H39B H 0.353649 0.475408 0.793034 0.073 Uiso 0.5 1 calc R U P C 1
H39C H 0.465630 0.511660 0.785157 0.073 Uiso 0.5 1 calc R U P C 1
C39B C 0.3924(7) 0.4965(2) 0.7024(6) 0.0337(13) Uani 0.5 1 d D . P C 2
H39D H 0.485188 0.507470 0.735208 0.051 Uiso 0.5 1 calc R U P C 2
H39E H 0.360661 0.505077 0.767008 0.051 Uiso 0.5 1 calc R U P C 2
H39F H 0.338072 0.514788 0.620372 0.051 Uiso 0.5 1 calc R U P C 2
C40 C 0.5610(2) 0.72445(8) 0.9562(2) 0.0167(4) Uani 1 1 d . . . . .
C41 C 0.5269(2) 0.77100(8) 0.9971(2) 0.0171(4) Uani 1 1 d . . . . .
H41 H 0.565(3) 0.7761(10) 1.092(3) 0.016(6) Uiso 1 1 d . . . . .
C42 C 0.4469(2) 0.80887(8) 0.9113(2) 0.0174(4) Uani 1 1 d . . . . .
C43 C 0.3929(2) 0.79875(8) 0.7743(2) 0.0156(4) Uani 1 1 d . . . . .
C45 C 0.2620(2) 0.82545(8) 0.5436(2) 0.0174(4) Uani 1 1 d . . . . .
C46 C 0.3121(2) 0.77997(8) 0.5034(2) 0.0183(4) Uani 1 1 d . . . . .
C47 C 0.2821(2) 0.77270(9) 0.3724(2) 0.0194(5) Uani 1 1 d . . . . .
H47 H 0.240(3) 0.7998(11) 0.314(3) 0.022(7) Uiso 1 1 d . . . . .
C48 C 0.3167(2) 0.72768(9) 0.3271(2) 0.0201(5) Uani 1 1 d . . . . .
C49 C 0.3770(2) 0.68653(8) 0.4178(2) 0.0182(4) Uani 1 1 d . . . . .
C51 C 0.5001(2) 0.60409(9) 0.4640(2) 0.0210(5) Uani 1 1 d . . . . .
C52 C 0.5549(2) 0.61622(9) 0.6035(2) 0.0190(5) Uani 1 1 d . . . . .
C53 C 0.6492(2) 0.58389(8) 0.6954(2) 0.0191(5) Uani 1 1 d . . . . .
H53 H 0.686(3) 0.5561(11) 0.666(3) 0.025(7) Uiso 1 1 d . . . . .
C54 C 0.6988(2) 0.59079(8) 0.8297(2) 0.0182(4) Uani 1 1 d . . . . .
C55 C 0.6453(2) 0.63263(8) 0.8745(2) 0.0155(4) Uani 1 1 d . . . . .
C57 C 0.6414(2) 0.68560(8) 1.0529(2) 0.0174(4) Uani 1 1 d . . . . .
C58 C 0.5160(2) 0.71525(8) 0.8233(2) 0.0148(4) Uani 1 1 d . . . . .
C59 C 0.4322(2) 0.75240(8) 0.7326(2) 0.0167(4) Uani 1 1 d . . . . .
C60 C 0.3879(2) 0.74274(8) 0.5955(2) 0.0158(4) Uani 1 1 d . . . . .
C61 C 0.4231(2) 0.69624(8) 0.5527(2) 0.0177(4) Uani 1 1 d . . . . .
C62 C 0.5099(2) 0.65957(8) 0.6461(2) 0.0160(4) Uani 1 1 d . . . . .
C63 C 0.5567(2) 0.66840(8) 0.7814(2) 0.0160(4) Uani 1 1 d . . . . .
C64 C 0.4324(3) 0.85852(9) 0.9763(2) 0.0221(5) Uani 1 1 d . . . . .
H64A H 0.455684 0.888776 0.938139 0.027 Uiso 1 1 calc R U . . .
H64B H 0.491816 0.856963 1.070171 0.027 Uiso 1 1 calc R U . . .
H64C H 0.340472 0.861896 0.962616 0.027 Uiso 1 1 calc R U . . .
C65 C 0.2207(2) 0.87051(8) 0.7071(2) 0.0190(5) Uani 1 1 d . . . . .
H65A H 0.174397 0.893700 0.630765 0.023 Uiso 1 1 calc R U . . .
H65B H 0.279738 0.892474 0.781804 0.023 Uiso 1 1 calc R U . . .
C66 C 0.1181(2) 0.84388(9) 0.7404(2) 0.0236(5) Uani 1 1 d . . . . .
H66 H 0.165666 0.819215 0.814689 0.028 Uiso 1 1 calc R U . . .
C67 C 0.0488(3) 0.88525(12) 0.7844(3) 0.0355(6) Uani 1 1 d . . . . .
H67A H 0.005550 0.910853 0.714333 0.043 Uiso 1 1 calc R U . . .
H67B H 0.114433 0.903001 0.862533 0.043 Uiso 1 1 calc R U . . .
H67C H -0.017949 0.868433 0.804675 0.043 Uiso 1 1 calc R U . . .
C68 C 0.0188(3) 0.81252(11) 0.6238(3) 0.0317(6) Uani 1 1 d . . . . .
H68A H 0.066212 0.785913 0.599416 0.038 Uiso 1 1 calc R U . . .
H68B H -0.028216 0.836094 0.549789 0.038 Uiso 1 1 calc R U . . .
H68C H -0.045301 0.795480 0.647567 0.038 Uiso 1 1 calc R U . . .
C69 C 0.2995(3) 0.72744(10) 0.1879(2) 0.0249(5) Uani 1 1 d . . . . .
H69A H 0.368426 0.705593 0.182710 0.030 Uiso 1 1 calc R U . . .
H69B H 0.306977 0.763236 0.161348 0.030 Uiso 1 1 calc R U . . .
H69C H 0.211851 0.713334 0.129569 0.030 Uiso 1 1 calc R U . . .
C70 C 0.3076(2) 0.61206(9) 0.2546(2) 0.0225(5) Uani 1 1 d . . . . .
H70A H 0.357621 0.598758 0.208341 0.027 Uiso 1 1 calc R U . . .
H70B H 0.243390 0.638462 0.197956 0.027 Uiso 1 1 calc R U . . .
C71 C 0.2320(3) 0.56674(10) 0.2786(2) 0.0300(6) Uani 1 1 d . . . . .
H71 H 0.297041 0.544021 0.349357 0.036 Uiso 1 1 calc R U . . .
C72 C 0.1664(3) 0.53456(11) 0.1532(3) 0.0414(7) Uani 1 1 d . . . . .
H72A H 0.108131 0.557141 0.081145 0.050 Uiso 1 1 calc R U . . .
H72B H 0.114104 0.506324 0.165190 0.050 Uiso 1 1 calc R U . . .
H72C H 0.235050 0.519574 0.132781 0.050 Uiso 1 1 calc R U . . .
C73 C 0.1315(3) 0.58714(13) 0.3219(3) 0.0442(7) Uani 1 1 d . . . . .
H73A H 0.087207 0.557609 0.340639 0.053 Uiso 1 1 calc R U . . .
H73B H 0.065369 0.608599 0.252296 0.053 Uiso 1 1 calc R U . . .
H73C H 0.176968 0.608386 0.400908 0.053 Uiso 1 1 calc R U . . .
C74 C 0.8121(2) 0.55513(9) 0.9129(2) 0.0236(5) Uani 1 1 d . . . . .
H74A H 0.886145 0.576093 0.975323 0.028 Uiso 1 1 calc R U . . .
H74B H 0.841162 0.535440 0.856880 0.028 Uiso 1 1 calc R U . . .
H74C H 0.782516 0.530734 0.960582 0.028 Uiso 1 1 calc R U . . .
C75 C 0.7318(2) 0.59822(9) 1.1045(2) 0.0218(5) Uani 1 1 d . . . . .
H75A H 0.755159 0.612374 1.192607 0.026 Uiso 1 1 calc R U . . .
H75B H 0.813842 0.584314 1.104546 0.026 Uiso 1 1 calc R U . . .
C76 C 0.6315(3) 0.55373(9) 1.0750(3) 0.0288(5) Uani 1 1 d . . . . .
H76 H 0.607941 0.539649 0.985775 0.035 Uiso 1 1 calc R U . . .
C77 C 0.5057(3) 0.57273(12) 1.0796(4) 0.0436(7) Uani 1 1 d . . . . .
H77A H 0.442177 0.543838 1.057295 0.052 Uiso 1 1 calc R U . . .
H77B H 0.466554 0.601266 1.016823 0.052 Uiso 1 1 calc R U . . .
H77C H 0.527468 0.585326 1.167760 0.052 Uiso 1 1 calc R U . . .
C78 C 0.6959(4) 0.51041(12) 1.1751(4) 0.0507(9) Uani 1 1 d . . . . .
H78A H 0.633210 0.481378 1.156561 0.061 Uiso 1 1 calc R U . . .
H78B H 0.719970 0.524005 1.262893 0.061 Uiso 1 1 calc R U . . .
H78C H 0.775804 0.497981 1.170198 0.061 Uiso 1 1 calc R U . . .
C37B C 0.3811(6) 0.4317(2) 0.6758(6) 0.0359(13) Uani 0.5 1 d D . P C 2
H37B H 0.365825 0.411699 0.743009 0.043 Uiso 0.5 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 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
C6 N5 C4 123.09(18) . . ?
C6 N5 C26 114.39(18) . . ?
C4 N5 C26 122.02(17) . . ?
C12 N11 C10 122.96(18) . . ?
C12 N11 C31 113.33(17) . . ?
C10 N11 C31 122.77(18) . . ?
C18 N17 C16 122.21(19) . . ?
C18 N17 C36 114.71(18) . . ?
C16 N17 C36 121.28(18) . . ?
C45 N44 C43 123.37(18) . . ?
C45 N44 C65 113.83(18) . . ?
C43 N44 C65 121.74(16) . . ?
C51 N50 C49 122.31(18) . . ?
C51 N50 C70 114.25(18) . . ?
C49 N50 C70 122.35(19) . . ?
C57 N56 C55 123.08(18) . . ?
C57 N56 C75 114.29(17) . . ?
C55 N56 C75 121.55(17) . . ?
C19 C1 C2 119.3(2) . . ?
C19 C1 C18 120.6(2) . . ?
C2 C1 C18 119.99(19) . . ?
C3 C2 C1 123.5(2) . . ?
C3 C2 H2 119.4(15) . . ?
C1 C2 H2 117.1(15) . . ?
C2 C3 C4 117.76(19) . . ?
C2 C3 C25 114.17(19) . . ?
C4 C3 C25 128.1(2) . . ?
N5 C4 C20 117.36(18) . . ?
N5 C4 C3 123.72(19) . . ?
C20 C4 C3 118.91(19) . . ?
O6 C6 N5 120.75(19) . . ?
O6 C6 C7 121.26(19) . . ?
N5 C6 C7 117.89(19) . . ?
C21 C7 C8 119.5(2) . . ?
C21 C7 C6 120.30(19) . . ?
C8 C7 C6 120.2(2) . . ?
C9 C8 C7 122.7(2) . . ?
C9 C8 H8 115.5(17) . . ?
C7 C8 H8 121.8(17) . . ?
C8 C9 C10 117.81(19) . . ?
C8 C9 C30 116.55(19) . . ?
C10 C9 C30 125.4(2) . . ?
N11 C10 C22 117.73(19) . . ?
N11 C10 C9 122.96(18) . . ?
C22 C10 C9 119.24(19) . . ?
O12 C12 N11 120.4(2) . . ?
O12 C12 C13 122.5(2) . . ?
N11 C12 C13 117.00(18) . . ?
C14 C13 C23 119.7(2) . . ?
C14 C13 C12 120.4(2) . . ?
C23 C13 C12 119.9(2) . . ?
C13 C14 C15 122.8(2) . . ?
C13 C14 H14 120.1(17) . . ?
C15 C14 H14 117.0(17) . . ?
C14 C15 C16 117.5(2) . . ?
C14 C15 C35 116.7(2) . . ?
C16 C15 C35 125.5(2) . . ?
C24 C16 N17 118.81(19) . . ?
C24 C16 C15 119.26(19) . . ?
N17 C16 C15 121.9(2) . . ?
O18 C18 N17 120.4(2) . . ?
O18 C18 C1 122.0(2) . . ?
N17 C18 C1 117.59(19) . . ?
C1 C19 C20 119.6(2) . . ?
C1 C19 C24 119.2(2) . . ?
C20 C19 C24 121.19(19) . . ?
C19 C20 C4 120.79(18) . . ?
C19 C20 C21 118.67(19) . . ?
C4 C20 C21 120.54(19) . . ?
C7 C21 C22 119.09(19) . . ?
C7 C21 C20 119.98(19) . . ?
C22 C21 C20 120.91(19) . . ?
C21 C22 C10 120.50(19) . . ?
C21 C22 C23 119.52(19) . . ?
C10 C22 C23 119.92(19) . . ?
C13 C23 C24 118.9(2) . . ?
C13 C23 C22 120.4(2) . . ?
C24 C23 C22 120.68(19) . . ?
C16 C24 C23 120.73(19) . . ?
C16 C24 C19 120.30(19) . . ?
C23 C24 C19 118.94(19) . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C27 112.18(18) . . ?
N5 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
N5 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C29 111.36(18) . . ?
C26 C27 C28 108.96(19) . . ?
C29 C27 C28 110.5(2) . . ?
C26 C27 H27 108.7 . . ?
C29 C27 H27 108.7 . . ?
C28 C27 H27 108.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C30 H30A 109.5 . . ?
C9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N11 C31 C32 112.20(17) . . ?
N11 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N11 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 110.77(19) . . ?
C33 C32 C34 111.7(2) . . ?
C31 C32 C34 107.54(18) . . ?
C33 C32 H32 108.9 . . ?
C31 C32 H32 108.9 . . ?
C34 C32 H32 108.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 C35 H35A 109.5 . . ?
C15 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C15 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37B C36 N17 117.2(3) . . ?
N17 C36 C37A 110.6(2) . . ?
N17 C36 H36B 109.5 . . ?
C37A C36 H36B 109.5 . . ?
N17 C36 H36A 109.5 . . ?
C37A C36 H36A 109.5 . . ?
H36B C36 H36A 108.1 . . ?
C37B C36 H36C 108.0 . . ?
N17 C36 H36C 108.0 . . ?
C37B C36 H36D 108.0 . . ?
N17 C36 H36D 108.0 . . ?
H36C C36 H36D 107.2 . . ?
C38 C37A C36 116.5(4) . . ?
C38 C37A C39A 112.6(4) . . ?
C36 C37A C39A 85.1(3) . . ?
C38 C37A H37A 113.2 . . ?
C36 C37A H37A 113.2 . . ?
C39A C37A H37A 113.2 . . ?
C37A C38 H38A 109.5 . . ?
C37A C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37A C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37B C38 H38D 109.5 . . ?
C37B C38 H38E 109.5 . . ?
H38D C38 H38E 109.5 . . ?
C37B C38 H38F 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C58 C40 C41 119.4(2) . . ?
C58 C40 C57 120.80(19) . . ?
C41 C40 C57 119.80(19) . . ?
C42 C41 C40 123.21(19) . . ?
C42 C41 H41 121.0(15) . . ?
C40 C41 H41 115.7(15) . . ?
C41 C42 C43 118.29(19) . . ?
C41 C42 C64 114.53(18) . . ?
C43 C42 C64 127.1(2) . . ?
N44 C43 C59 117.80(18) . . ?
N44 C43 C42 123.77(19) . . ?
C59 C43 C42 118.43(19) . . ?
O45 C45 N44 120.7(2) . . ?
O45 C45 C46 121.60(19) . . ?
N44 C45 C46 117.62(19) . . ?
C60 C46 C47 119.6(2) . . ?
C60 C46 C45 120.04(19) . . ?
C47 C46 C45 120.3(2) . . ?
C48 C47 C46 122.6(2) . . ?
C48 C47 H47 119.0(17) . . ?
C46 C47 H47 118.3(17) . . ?
C47 C48 C49 117.7(2) . . ?
C47 C48 C69 118.1(2) . . ?
C49 C48 C69 124.0(2) . . ?
N50 C49 C61 118.31(19) . . ?
N50 C49 C48 122.22(19) . . ?
C61 C49 C48 119.3(2) . . ?
O51 C51 N50 120.5(2) . . ?
O51 C51 C52 122.7(2) . . ?
N50 C51 C52 116.68(19) . . ?
C53 C52 C62 119.0(2) . . ?
C53 C52 C51 120.5(2) . . ?
C62 C52 C51 120.5(2) . . ?
C52 C53 C54 123.7(2) . . ?
C52 C53 H53 119.1(17) . . ?
C54 C53 H53 117.2(17) . . ?
C53 C54 C55 117.7(2) . . ?
C53 C54 C74 115.34(19) . . ?
C55 C54 C74 126.74(19) . . ?
N56 C55 C63 118.16(18) . . ?
N56 C55 C54 123.17(19) . . ?
C63 C55 C54 118.66(19) . . ?
O57 C57 N56 120.9(2) . . ?
O57 C57 C40 121.6(2) . . ?
N56 C57 C40 117.51(18) . . ?
C40 C58 C59 119.13(19) . . ?
C40 C58 C63 119.37(19) . . ?
C59 C58 C63 121.50(19) . . ?
C58 C59 C43 121.35(19) . . ?
C58 C59 C60 118.55(19) . . ?
C43 C59 C60 120.09(19) . . ?
C46 C60 C61 119.12(19) . . ?
C46 C60 C59 120.24(19) . . ?
C61 C60 C59 120.6(2) . . ?
C60 C61 C49 120.3(2) . . ?
C60 C61 C62 119.92(19) . . ?
C49 C61 C62 119.70(19) . . ?
C52 C62 C63 119.6(2) . . ?
C52 C62 C61 119.63(19) . . ?
C63 C62 C61 120.64(19) . . ?
C62 C63 C55 120.81(19) . . ?
C62 C63 C58 118.68(19) . . ?
C55 C63 C58 120.48(19) . . ?
C42 C64 H64A 109.5 . . ?
C42 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C42 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N44 C65 C66 112.03(17) . . ?
N44 C65 H65A 109.2 . . ?
C66 C65 H65A 109.2 . . ?
N44 C65 H65B 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C67 C66 C65 109.2(2) . . ?
C67 C66 C68 111.6(2) . . ?
C65 C66 C68 110.82(19) . . ?
C67 C66 H66 108.4 . . ?
C65 C66 H66 108.4 . . ?
C68 C66 H66 108.4 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C48 C69 H69A 109.5 . . ?
C48 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C48 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N50 C70 C71 111.58(19) . . ?
N50 C70 H70A 109.3 . . ?
C71 C70 H70A 109.3 . . ?
N50 C70 H70B 109.3 . . ?
C71 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
C73 C71 C72 112.0(2) . . ?
C73 C71 C70 110.7(2) . . ?
C72 C71 C70 108.2(2) . . ?
C73 C71 H71 108.6 . . ?
C72 C71 H71 108.6 . . ?
C70 C71 H71 108.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C54 C74 H74A 109.5 . . ?
C54 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C54 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N56 C75 C76 111.8(2) . . ?
N56 C75 H75A 109.3 . . ?
C76 C75 H75A 109.3 . . ?
N56 C75 H75B 109.3 . . ?
C76 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
C77 C76 C78 110.1(2) . . ?
C77 C76 C75 111.2(2) . . ?
C78 C76 C75 108.5(2) . . ?
C77 C76 H76 109.0 . . ?
C78 C76 H76 109.0 . . ?
C75 C76 H76 109.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C36 C37B C38 112.7(4) . . ?
C36 C37B C39B 113.3(4) . . ?
C38 C37B C39B 90.1(4) . . ?
C36 C37B H37B 113.0 . . ?
C38 C37B H37B 113.0 . . ?
C39B C37B H37B 113.0 . . ?
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
O6 C6 1.238(3) . ?
O12 C12 1.230(3) . ?
O18 C18 1.227(3) . ?
O45 C45 1.234(3) . ?
O51 C51 1.226(3) . ?
O57 C57 1.231(3) . ?
N5 C6 1.397(3) . ?
N5 C4 1.421(3) . ?
N5 C26 1.480(3) . ?
N11 C12 1.397(3) . ?
N11 C10 1.411(3) . ?
N11 C31 1.483(3) . ?
N17 C18 1.398(3) . ?
N17 C16 1.407(3) . ?
N17 C36 1.479(3) . ?
N44 C45 1.400(3) . ?
N44 C43 1.413(3) . ?
N44 C65 1.481(3) . ?
N50 C51 1.390(3) . ?
N50 C49 1.405(3) . ?
N50 C70 1.487(3) . ?
N56 C57 1.397(3) . ?
N56 C55 1.409(3) . ?
N56 C75 1.480(3) . ?
C1 C19 1.391(3) . ?
C1 C2 1.392(3) . ?
C1 C18 1.464(3) . ?
C2 C3 1.392(3) . ?
C2 H2 1.04(3) . ?
C3 C4 1.429(3) . ?
C3 C25 1.518(3) . ?
C4 C20 1.426(3) . ?
C6 C7 1.456(3) . ?
C7 C21 1.393(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.394(3) . ?
C8 H8 0.99(3) . ?
C9 C10 1.417(3) . ?
C9 C30 1.517(3) . ?
C10 C22 1.417(3) . ?
C12 C13 1.464(3) . ?
C13 C14 1.390(3) . ?
C13 C23 1.394(3) . ?
C14 C15 1.392(3) . ?
C14 H14 0.97(3) . ?
C15 C16 1.427(3) . ?
C15 C35 1.507(3) . ?
C16 C24 1.406(3) . ?
C19 C20 1.411(3) . ?
C19 C24 1.442(3) . ?
C20 C21 1.438(3) . ?
C21 C22 1.415(3) . ?
C22 C23 1.428(3) . ?
C23 C24 1.417(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.528(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.529(3) . ?
C27 C28 1.533(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.531(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(3) . ?
C32 C34 1.534(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37B 1.406(6) . ?
C36 C37A 1.647(6) . ?
C36 H36B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37A C38 1.327(7) . ?
C37A C39A 1.886(8) . ?
C37A H37A 1.0000 . ?
C38 C37B 1.635(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B C37B 1.681(7) . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40 C58 1.392(3) . ?
C40 C41 1.395(3) . ?
C40 C57 1.461(3) . ?
C41 C42 1.387(3) . ?
C41 H41 0.98(3) . ?
C42 C43 1.429(3) . ?
C42 C64 1.517(3) . ?
C43 C59 1.421(3) . ?
C45 C46 1.455(3) . ?
C46 C60 1.393(3) . ?
C46 C47 1.394(3) . ?
C47 C48 1.388(3) . ?
C47 H47 0.93(3) . ?
C48 C49 1.420(3) . ?
C48 C69 1.517(3) . ?
C49 C61 1.414(3) . ?
C51 C52 1.465(3) . ?
C52 C53 1.385(3) . ?
C52 C62 1.394(3) . ?
C53 C54 1.393(3) . ?
C53 H53 0.96(3) . ?
C54 C55 1.431(3) . ?
C54 C74 1.510(3) . ?
C55 C63 1.421(3) . ?
C58 C59 1.413(3) . ?
C58 C63 1.440(3) . ?
C59 C60 1.439(3) . ?
C60 C61 1.409(3) . ?
C61 C62 1.430(3) . ?
C62 C63 1.413(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.529(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.528(3) . ?
C66 C68 1.530(3) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.535(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C73 1.517(4) . ?
C71 C72 1.528(4) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.532(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.521(4) . ?
C76 C78 1.525(4) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C37B H37B 1.0000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C32 H32 O12 1.00 2.54 3.072(3) 112.9 . yes
C70 H70B O6 0.99 2.57 3.434(3) 145.5 2 yes
C71 H71 O51 1.00 2.46 3.032(3) 115.9 . yes
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
C19 C1 C2 C3 -1.4(3) . . . . ?
C18 C1 C2 C3 174.6(2) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C1 C2 C3 C25 176.9(2) . . . . ?
C6 N5 C4 C20 10.0(3) . . . . ?
C26 N5 C4 C20 -161.49(18) . . . . ?
C6 N5 C4 C3 -170.0(2) . . . . ?
C26 N5 C4 C3 18.5(3) . . . . ?
C2 C3 C4 N5 -175.75(19) . . . . ?
C25 C3 C4 N5 5.9(3) . . . . ?
C2 C3 C4 C20 4.3(3) . . . . ?
C25 C3 C4 C20 -174.1(2) . . . . ?
C4 N5 C6 O6 176.08(19) . . . . ?
C26 N5 C6 O6 -11.9(3) . . . . ?
C4 N5 C6 C7 -7.5(3) . . . . ?
C26 N5 C6 C7 164.55(18) . . . . ?
O6 C6 C7 C21 175.5(2) . . . . ?
N5 C6 C7 C21 -0.9(3) . . . . ?
O6 C6 C7 C8 -5.2(3) . . . . ?
N5 C6 C7 C8 178.43(19) . . . . ?
C21 C7 C8 C9 -4.8(3) . . . . ?
C6 C7 C8 C9 175.8(2) . . . . ?
C7 C8 C9 C10 -4.0(3) . . . . ?
C7 C8 C9 C30 170.1(2) . . . . ?
C12 N11 C10 C22 16.9(3) . . . . ?
C31 N11 C10 C22 -151.3(2) . . . . ?
C12 N11 C10 C9 -160.0(2) . . . . ?
C31 N11 C10 C9 31.8(3) . . . . ?
C8 C9 C10 N11 -171.6(2) . . . . ?
C30 C9 C10 N11 14.9(3) . . . . ?
C8 C9 C10 C22 11.5(3) . . . . ?
C30 C9 C10 C22 -162.0(2) . . . . ?
C10 N11 C12 O12 173.3(2) . . . . ?
C31 N11 C12 O12 -17.5(3) . . . . ?
C10 N11 C12 C13 -10.2(3) . . . . ?
C31 N11 C12 C13 158.95(19) . . . . ?
O12 C12 C13 C14 -5.4(3) . . . . ?
N11 C12 C13 C14 178.2(2) . . . . ?
O12 C12 C13 C23 173.6(2) . . . . ?
N11 C12 C13 C23 -2.8(3) . . . . ?
C23 C13 C14 C15 -3.3(3) . . . . ?
C12 C13 C14 C15 175.8(2) . . . . ?
C13 C14 C15 C16 -5.4(3) . . . . ?
C13 C14 C15 C35 168.8(2) . . . . ?
C18 N17 C16 C24 12.7(3) . . . . ?
C36 N17 C16 C24 -151.2(2) . . . . ?
C18 N17 C16 C15 -166.3(2) . . . . ?
C36 N17 C16 C15 29.8(3) . . . . ?
C14 C15 C16 C24 11.8(3) . . . . ?
C35 C15 C16 C24 -161.8(2) . . . . ?
C14 C15 C16 N17 -169.2(2) . . . . ?
C35 C15 C16 N17 17.2(3) . . . . ?
C16 N17 C18 O18 177.5(2) . . . . ?
C36 N17 C18 O18 -17.6(4) . . . . ?
C16 N17 C18 C1 -5.4(3) . . . . ?
C36 N17 C18 C1 159.5(2) . . . . ?
C19 C1 C18 O18 173.0(2) . . . . ?
C2 C1 C18 O18 -3.0(4) . . . . ?
C19 C1 C18 N17 -4.0(3) . . . . ?
C2 C1 C18 N17 179.9(2) . . . . ?
C2 C1 C19 C20 1.7(3) . . . . ?
C18 C1 C19 C20 -174.3(2) . . . . ?
C2 C1 C19 C24 -178.16(19) . . . . ?
C18 C1 C19 C24 5.8(3) . . . . ?
C1 C19 C20 C4 1.0(3) . . . . ?
C24 C19 C20 C4 -179.11(19) . . . . ?
C1 C19 C20 C21 -178.88(19) . . . . ?
C24 C19 C20 C21 1.0(3) . . . . ?
N5 C4 C20 C19 175.97(18) . . . . ?
C3 C4 C20 C19 -4.0(3) . . . . ?
N5 C4 C20 C21 -4.2(3) . . . . ?
C3 C4 C20 C21 175.84(18) . . . . ?
C8 C7 C21 C22 5.9(3) . . . . ?
C6 C7 C21 C22 -174.74(18) . . . . ?
C8 C7 C21 C20 -173.0(2) . . . . ?
C6 C7 C21 C20 6.4(3) . . . . ?
C19 C20 C21 C7 176.09(19) . . . . ?
C4 C20 C21 C7 -3.8(3) . . . . ?
C19 C20 C21 C22 -2.8(3) . . . . ?
C4 C20 C21 C22 177.35(18) . . . . ?
C7 C21 C22 C10 1.7(3) . . . . ?
C20 C21 C22 C10 -179.40(18) . . . . ?
C7 C21 C22 C23 -175.43(19) . . . . ?
C20 C21 C22 C23 3.4(3) . . . . ?
N11 C10 C22 C21 172.38(19) . . . . ?
C9 C10 C22 C21 -10.6(3) . . . . ?
N11 C10 C22 C23 -10.5(3) . . . . ?
C9 C10 C22 C23 166.6(2) . . . . ?
C14 C13 C23 C24 5.4(3) . . . . ?
C12 C13 C23 C24 -173.67(19) . . . . ?
C14 C13 C23 C22 -172.3(2) . . . . ?
C12 C13 C23 C22 8.6(3) . . . . ?
C21 C22 C23 C13 175.29(19) . . . . ?
C10 C22 C23 C13 -1.9(3) . . . . ?
C21 C22 C23 C24 -2.4(3) . . . . ?
C10 C22 C23 C24 -179.53(19) . . . . ?
N17 C16 C24 C23 171.03(19) . . . . ?
C15 C16 C24 C23 -9.9(3) . . . . ?
N17 C16 C24 C19 -10.7(3) . . . . ?
C15 C16 C24 C19 168.34(19) . . . . ?
C13 C23 C24 C16 1.2(3) . . . . ?
C22 C23 C24 C16 178.89(19) . . . . ?
C13 C23 C24 C19 -177.05(19) . . . . ?
C22 C23 C24 C19 0.6(3) . . . . ?
C1 C19 C24 C16 1.7(3) . . . . ?
C20 C19 C24 C16 -178.24(19) . . . . ?
C1 C19 C24 C23 179.92(19) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
C6 N5 C26 C27 -102.3(2) . . . . ?
C4 N5 C26 C27 69.9(3) . . . . ?
N5 C26 C27 C29 62.0(3) . . . . ?
N5 C26 C27 C28 -175.88(19) . . . . ?
C12 N11 C31 C32 -68.6(2) . . . . ?
C10 N11 C31 C32 100.6(2) . . . . ?
N11 C31 C32 C33 -68.6(2) . . . . ?
N11 C31 C32 C34 169.09(19) . . . . ?
C18 N17 C36 C37B -66.8(4) . . . . ?
C16 N17 C36 C37B 98.3(4) . . . . ?
C18 N17 C36 C37A -110.7(3) . . . . ?
C16 N17 C36 C37A 54.3(3) . . . . ?
N17 C36 C37A C38 43.8(4) . . . . ?
N17 C36 C37A C39A 156.6(3) . . . . ?
C58 C40 C41 C42 1.4(3) . . . . ?
C57 C40 C41 C42 -177.5(2) . . . . ?
C40 C41 C42 C43 2.5(3) . . . . ?
C40 C41 C42 C64 -174.7(2) . . . . ?
C45 N44 C43 C59 -8.5(3) . . . . ?
C65 N44 C43 C59 158.98(19) . . . . ?
C45 N44 C43 C42 171.7(2) . . . . ?
C65 N44 C43 C42 -20.7(3) . . . . ?
C41 C42 C43 N44 174.68(19) . . . . ?
C64 C42 C43 N44 -8.5(3) . . . . ?
C41 C42 C43 C59 -5.0(3) . . . . ?
C64 C42 C43 C59 171.8(2) . . . . ?
C43 N44 C45 O45 -178.84(19) . . . . ?
C65 N44 C45 O45 12.8(3) . . . . ?
C43 N44 C45 C46 3.6(3) . . . . ?
C65 N44 C45 C46 -164.84(18) . . . . ?
O45 C45 C46 C60 -172.4(2) . . . . ?
N44 C45 C46 C60 5.1(3) . . . . ?
O45 C45 C46 C47 6.0(3) . . . . ?
N44 C45 C46 C47 -176.44(19) . . . . ?
C60 C46 C47 C48 4.7(3) . . . . ?
C45 C46 C47 C48 -173.7(2) . . . . ?
C46 C47 C48 C49 4.3(3) . . . . ?
C46 C47 C48 C69 -170.2(2) . . . . ?
C51 N50 C49 C61 -20.2(3) . . . . ?
C70 N50 C49 C61 147.2(2) . . . . ?
C51 N50 C49 C48 155.3(2) . . . . ?
C70 N50 C49 C48 -37.4(3) . . . . ?
C47 C48 C49 N50 172.2(2) . . . . ?
C69 C48 C49 N50 -13.7(3) . . . . ?
C47 C48 C49 C61 -12.4(3) . . . . ?
C69 C48 C49 C61 161.7(2) . . . . ?
C49 N50 C51 O51 -168.5(2) . . . . ?
C70 N50 C51 O51 23.1(3) . . . . ?
C49 N50 C51 C52 15.6(3) . . . . ?
C70 N50 C51 C52 -152.7(2) . . . . ?
O51 C51 C52 C53 1.2(4) . . . . ?
N50 C51 C52 C53 176.9(2) . . . . ?
O51 C51 C52 C62 -176.8(2) . . . . ?
N50 C51 C52 C62 -1.1(3) . . . . ?
C62 C52 C53 C54 2.8(3) . . . . ?
C51 C52 C53 C54 -175.3(2) . . . . ?
C52 C53 C54 C55 2.2(3) . . . . ?
C52 C53 C54 C74 -173.3(2) . . . . ?
C57 N56 C55 C63 -7.8(3) . . . . ?
C75 N56 C55 C63 159.66(19) . . . . ?
C57 N56 C55 C54 170.74(19) . . . . ?
C75 N56 C55 C54 -21.8(3) . . . . ?
C53 C54 C55 N56 174.3(2) . . . . ?
C74 C54 C55 N56 -10.8(3) . . . . ?
C53 C54 C55 C63 -7.2(3) . . . . ?
C74 C54 C55 C63 167.8(2) . . . . ?
C55 N56 C57 O57 180.0(2) . . . . ?
C75 N56 C57 O57 11.7(3) . . . . ?
C55 N56 C57 C40 1.8(3) . . . . ?
C75 N56 C57 C40 -166.43(19) . . . . ?
C58 C40 C57 O57 -173.8(2) . . . . ?
C41 C40 C57 O57 5.1(3) . . . . ?
C58 C40 C57 N56 4.3(3) . . . . ?
C41 C40 C57 N56 -176.77(19) . . . . ?
C41 C40 C58 C59 -2.6(3) . . . . ?
C57 C40 C58 C59 176.38(19) . . . . ?
C41 C40 C58 C63 176.90(19) . . . . ?
C57 C40 C58 C63 -4.1(3) . . . . ?
C40 C58 C59 C43 -0.1(3) . . . . ?
C63 C58 C59 C43 -179.61(19) . . . . ?
C40 C58 C59 C60 179.18(19) . . . . ?
C63 C58 C59 C60 -0.3(3) . . . . ?
N44 C43 C59 C58 -175.76(18) . . . . ?
C42 C43 C59 C58 4.0(3) . . . . ?
N44 C43 C59 C60 4.9(3) . . . . ?
C42 C43 C59 C60 -175.32(18) . . . . ?
C47 C46 C60 C61 -5.4(3) . . . . ?
C45 C46 C60 C61 173.04(19) . . . . ?
C47 C46 C60 C59 173.0(2) . . . . ?
C45 C46 C60 C59 -8.5(3) . . . . ?
C58 C59 C60 C46 -175.92(19) . . . . ?
C43 C59 C60 C46 3.4(3) . . . . ?
C58 C59 C60 C61 2.5(3) . . . . ?
C43 C59 C60 C61 -178.17(19) . . . . ?
C46 C60 C61 C49 -2.8(3) . . . . ?
C59 C60 C61 C49 178.74(19) . . . . ?
C46 C60 C61 C62 174.75(19) . . . . ?
C59 C60 C61 C62 -3.7(3) . . . . ?
N50 C49 C61 C60 -172.58(19) . . . . ?
C48 C49 C61 C60 11.8(3) . . . . ?
N50 C49 C61 C62 9.8(3) . . . . ?
C48 C49 C61 C62 -165.7(2) . . . . ?
C53 C52 C62 C63 -2.8(3) . . . . ?
C51 C52 C62 C63 175.3(2) . . . . ?
C53 C52 C62 C61 173.6(2) . . . . ?
C51 C52 C62 C61 -8.3(3) . . . . ?
C60 C61 C62 C52 -173.66(19) . . . . ?
C49 C61 C62 C52 3.9(3) . . . . ?
C60 C61 C62 C63 2.7(3) . . . . ?
C49 C61 C62 C63 -179.76(19) . . . . ?
C52 C62 C63 C55 -2.3(3) . . . . ?
C61 C62 C63 C55 -178.64(19) . . . . ?
C52 C62 C63 C58 175.85(19) . . . . ?
C61 C62 C63 C58 -0.5(3) . . . . ?
N56 C55 C63 C62 -174.06(19) . . . . ?
C54 C55 C63 C62 7.3(3) . . . . ?
N56 C55 C63 C58 7.8(3) . . . . ?
C54 C55 C63 C58 -170.80(19) . . . . ?
C40 C58 C63 C62 179.83(19) . . . . ?
C59 C58 C63 C62 -0.7(3) . . . . ?
C40 C58 C63 C55 -2.0(3) . . . . ?
C59 C58 C63 C55 177.47(19) . . . . ?
C45 N44 C65 C66 100.8(2) . . . . ?
C43 N44 C65 C66 -67.8(3) . . . . ?
N44 C65 C66 C67 173.9(2) . . . . ?
N44 C65 C66 C68 -62.8(3) . . . . ?
C51 N50 C70 C71 61.8(2) . . . . ?
C49 N50 C70 C71 -106.5(2) . . . . ?
N50 C70 C71 C73 71.3(3) . . . . ?
N50 C70 C71 C72 -165.5(2) . . . . ?
C57 N56 C75 C76 105.3(2) . . . . ?
C55 N56 C75 C76 -63.2(3) . . . . ?
N56 C75 C76 C77 -61.4(3) . . . . ?
N56 C75 C76 C78 177.3(2) . . . . ?
N17 C36 C37B C38 -45.3(5) . . . . ?
N17 C36 C37B C39B -145.8(4) . . . . ?
