#------------------------------------------------------------------------------
#$Date: 2022-05-19 00:56:21 +0300 (Thu, 19 May 2022) $
#$Revision: 275522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130117.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_7130117
loop_
_publ_author_name
'Puerta Lombardi, Braulio M.'
'Pezoulas, Ethan R.'
'Suvinen, Roope A.'
'Harrison, Alexander'
'Dubrawski, Zachary S.'
'Gelfand, Benjamin S.'
'Tuononen, Heikki M.'
'Roesler, Roland'
_publ_section_title
;
 Bis[cyclic (alkyl)(amino)carbene] isomers: Stable trans-bis(CAAC) versus
 facile olefin formation for cis-bis(CAAC)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01476A
_journal_year                    2022
_chemical_formula_moiety         'C40 H61 N3'
_chemical_formula_sum            'C40 H61 N3'
_chemical_formula_weight         583.91
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                108.7680(10)
_cell_angle_beta                 96.6350(10)
_cell_angle_gamma                99.3050(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9563(10)
_cell_length_b                   16.8762(17)
_cell_length_c                   22.908(2)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.397
_cell_volume                     3538.2(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65921
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         0.954
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0704 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.9611.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.142
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         16272
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0755
_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)+(0.0749P)²+3.2806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.2041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9770
_reflns_number_total             16272
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01476a2.cif
_cod_data_source_block           mo_20210814_newmecnactivation_
_cod_database_code               7130117
_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_max   0.991
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C7B \\sim N2-C7A \\sim N1-C1A \\sim N1-C1B
 with sigma of 0.02
 N3-C1A \\sim N3-C1B \\sim N3-C7B \\sim N3-C7A
 with sigma of 0.02
 C4-C3A \\sim C4-C3B
 with sigma of 0.02
 C3A-C2 \\sim C3B-C2
 with sigma of 0.02
 N2-C10A \\sim N2-C10B
 with sigma of 0.02
 C9-C10A \\sim C9-C10B
 with sigma of 0.02
 C11B-C10B \\sim C11A-C10A \\sim C12B-C10B \\sim C12A-C10A
 with sigma of 0.02
 C32B-C31B \\sim C32A-C31A \\sim C33B-C32B \\sim C33A-C32A
 with sigma of 0.02
 C32B-C30 \\sim C32A-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7A \\sim C7B \\sim C1A \\sim C1B: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C3A \\sim C3B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C12A \\sim C12B \\sim C11B \\sim C11A \\sim C10B \\sim C10A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C32B \\sim C32A \\sim C33A \\sim C33B \\sim C31A \\sim C31B: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C1B)=Sof(H1B)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=FVAR(1)
 Sof(C7B)=Sof(H7B)=1-FVAR(2)
 Sof(C7A)=Sof(H7A)=FVAR(2)
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=1-FVAR(3)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=FVAR(3)
 Sof(H9BC)=Sof(H9BD)=Sof(C10B)=Sof(C11B)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(4)
 Sof(H9AA)=Sof(H9AB)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C10A)=
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(4)
 Sof(C32B)=Sof(H32B)=Sof(C31B)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C33B)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(5)
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=FVAR(5)
5.a Riding coordinates:
 N6(H6)
5.b Ternary CH refined with riding coordinates:
 C47(H47), C41(H41), C75(H75), C23(H23), C63(H63), C20(H20), C72(H72),
 C60(H60), C35(H35), C32B(H32B), C7B(H7B), C1B(H1B), C1A(H1A), C7A(H7A),
 C32A(H32A)
5.c Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C78(H78A,H78B), C43(H43A,H43B), C79(H79A,H79B), C77(H77A,
 H77B), C49(H49A,H49B), C37(H37A,H37B), C9(H9BC,H9BD), C9(H9AA,H9AB), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C3B(H3BA,H3BB), C3A(H3AA,H3AB)
5.d Aromatic/amide H refined with riding coordinates:
 N3(H3), C67(H67), C68(H68), C69(H69), C17(H17), C15(H15), C57(H57), C16(H16),
 C27(H27), C29(H29), C28(H28), C56(H56), C55(H55)
5.e Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C74(H74A,H74B,H74C), C52(H52A,H52B,
 H52C), C51(H51A,H51B,H51C), C73(H73A,H73B,H73C), C76(H76A,H76B,H76C), C64(H64A,
 H64B,H64C), C59(H59A,H59B,H59C), C71(H71A,H71B,H71C), C24(H24A,H24B,H24C),
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C61(H61A,H61B,H61C), C19(H19A,H19B,
 H19C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C62(H62A,H62B,H62C),
 C31B(H31A,H31B,H31C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C33B(H33A,H33B,H33C),
 C11B(H11A,H11B,H11C), C12B(H12A,H12B,H12C), C12A(H12D,H12E,H12F), C11A(H11D,
 H11E,H11F), C31A(H31D,H31E,H31F), C33A(H33D,H33E,H33F)
;
_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
N4 N 0.75698(19) 0.49529(12) 0.14822(9) 0.0229(4) Uani 1 1 d . . . . .
N5 N 0.8361(2) 0.59582(12) 0.37229(9) 0.0230(4) Uani 1 1 d . . . . .
N6 N 0.7953(2) 0.54426(13) 0.26064(9) 0.0250(4) Uani 1 1 d . . . . .
H6 H 0.879683 0.539504 0.259142 0.030 Uiso 1 1 d R U . . .
N1 N 0.3991(2) -0.06000(13) 0.14340(10) 0.0328(5) Uani 1 1 d D . . . .
N3 N 0.3945(3) 0.01491(14) 0.25040(11) 0.0446(7) Uani 1 1 d D . . . .
H3 H 0.414881 0.064594 0.245144 0.053 Uiso 1 1 calc R U . A 2
N2 N 0.3754(3) 0.08678(14) 0.35685(11) 0.0416(6) Uani 1 1 d D . . . .
C65 C 0.9676(2) 0.57198(15) 0.37913(10) 0.0225(5) Uani 1 1 d . . . . .
C53 C 0.8889(2) 0.51827(15) 0.13137(11) 0.0240(5) Uani 1 1 d . . . . .
C47 C 0.7797(2) 0.61086(15) 0.31637(11) 0.0228(5) Uani 1 1 d . . . . .
H47 H 0.830663 0.667350 0.316983 0.027 Uiso 1 1 calc R U . . .
C41 C 0.7239(2) 0.55256(14) 0.20420(10) 0.0218(5) Uani 1 1 d . . . . .
H41 H 0.753774 0.612757 0.205640 0.026 Uiso 1 1 calc R U . . .
C42 C 0.5630(2) 0.53100(15) 0.19664(11) 0.0250(5) Uani 1 1 d . . . . .
C66 C 0.9695(3) 0.49128(15) 0.38478(11) 0.0261(5) Uani 1 1 d . . . . .
C48 C 0.6298(2) 0.61726(15) 0.32523(11) 0.0255(5) Uani 1 1 d . . . . .
C25 C 0.2529(3) 0.12017(15) 0.35114(11) 0.0291(6) Uani 1 1 d . . . . .
C13 C 0.3613(3) 0.00435(15) 0.12010(11) 0.0277(5) Uani 1 1 d . . . . .
C44 C 0.6331(2) 0.43955(15) 0.10176(11) 0.0267(5) Uani 1 1 d . . . . .
C58 C 0.9896(3) 0.46994(16) 0.13653(11) 0.0283(5) Uani 1 1 d . . . . .
C18 C 0.4675(3) 0.06531(15) 0.11337(11) 0.0271(5) Uani 1 1 d . . . . .
C50 C 0.7835(3) 0.64725(16) 0.42756(11) 0.0294(6) Uani 1 1 d . . . . .
C70 C 1.0928(3) 0.62471(16) 0.37916(11) 0.0278(5) Uani 1 1 d . . . . .
C80 C 0.5363(3) 0.52864(17) 0.30645(12) 0.0304(6) Uani 1 1 d . . . . .
H80A H 0.445295 0.535224 0.318552 0.036 Uiso 1 1 calc R U . . .
H80B H 0.577514 0.495949 0.330083 0.036 Uiso 1 1 calc R U . . .
C78 C 0.5658(3) 0.66733(16) 0.28801(12) 0.0310(6) Uani 1 1 d . . . . .
H78A H 0.637062 0.717033 0.290331 0.037 Uiso 1 1 calc R U . . .
H78B H 0.490080 0.689717 0.307961 0.037 Uiso 1 1 calc R U . . .
C75 C 0.8383(3) 0.42626(16) 0.37759(12) 0.0304(6) Uani 1 1 d . . . . .
H75 H 0.759404 0.456350 0.379590 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5165(3) 0.48343(17) 0.12581(12) 0.0306(6) Uani 1 1 d . . . . .
H43A H 0.499486 0.524246 0.104390 0.037 Uiso 1 1 calc R U . . .
H43B H 0.429940 0.440251 0.117474 0.037 Uiso 1 1 calc R U . . .
C79 C 0.5138(3) 0.47683(17) 0.23564(12) 0.0308(6) Uani 1 1 d . . . . .
H79A H 0.563943 0.429500 0.229303 0.037 Uiso 1 1 calc R U . . .
H79B H 0.414002 0.451106 0.220287 0.037 Uiso 1 1 calc R U . . .
C77 C 0.5079(3) 0.61372(17) 0.21856(12) 0.0321(6) Uani 1 1 d . . . . .
H77A H 0.405697 0.598827 0.212396 0.038 Uiso 1 1 calc R U . . .
H77B H 0.533204 0.648550 0.192441 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2546(3) 0.19317(15) 0.33379(12) 0.0315(6) Uani 1 1 d . . . . .
C14 C 0.2216(3) 0.01024(16) 0.10724(12) 0.0315(6) Uani 1 1 d . . . . .
C23 C 0.6207(3) 0.06928(16) 0.13213(12) 0.0317(6) Uani 1 1 d . . . . .
H23 H 0.629806 0.016565 0.141922 0.038 Uiso 1 1 calc R U . . .
C54 C 0.9199(3) 0.58893(16) 0.11138(12) 0.0304(6) Uani 1 1 d . . . . .
C67 C 1.0972(3) 0.46870(17) 0.39496(12) 0.0325(6) Uani 1 1 d . . . . .
H67 H 1.099435 0.415191 0.400017 0.039 Uiso 1 1 calc R U . . .
C68 C 1.2194(3) 0.52226(18) 0.39780(12) 0.0358(6) Uani 1 1 d . . . . .
H68 H 1.305134 0.506369 0.405717 0.043 Uiso 1 1 calc R U . . .
C63 C 0.9682(3) 0.39598(17) 0.16093(13) 0.0332(6) Uani 1 1 d . . . . .
H63 H 0.872703 0.388811 0.170766 0.040 Uiso 1 1 calc R U . . .
C69 C 1.2169(3) 0.59848(18) 0.38915(13) 0.0353(6) Uani 1 1 d . . . . .
H69 H 1.301521 0.634459 0.389954 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4313(3) 0.12859(16) 0.09154(12) 0.0351(6) Uani 1 1 d . . . . .
H17 H 0.502176 0.169454 0.086341 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1921(3) 0.07503(18) 0.08576(13) 0.0385(7) Uani 1 1 d . . . . .
H15 H 0.098492 0.079183 0.076711 0.046 Uiso 1 1 calc R U . . .
C49 C 0.6536(3) 0.66725(18) 0.39602(12) 0.0340(6) Uani 1 1 d . . . . .
H49A H 0.572156 0.650037 0.413636 0.041 Uiso 1 1 calc R U . . .
H49B H 0.667337 0.729453 0.403790 0.041 Uiso 1 1 calc R U . . .
C46 C 0.6098(3) 0.34774(16) 0.10289(13) 0.0351(6) Uani 1 1 d . . . . .
H46A H 0.608015 0.349323 0.145928 0.053 Uiso 1 1 calc R U . . .
H46B H 0.685056 0.320951 0.087358 0.053 Uiso 1 1 calc R U . . .
H46C H 0.521377 0.314441 0.076089 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6425(3) 0.43521(18) 0.03505(12) 0.0364(6) Uani 1 1 d . . . . .
H45A H 0.558842 0.397418 0.006573 0.055 Uiso 1 1 calc R U . . .
H45B H 0.723747 0.412698 0.022882 0.055 Uiso 1 1 calc R U . . .
H45C H 0.650812 0.492718 0.032689 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1268(3) 0.07701(17) 0.35979(12) 0.0344(6) Uani 1 1 d D . . . .
C20 C 0.1008(3) -0.04789(19) 0.11776(13) 0.0391(7) Uani 1 1 d . . . . .
H20 H 0.137443 -0.093356 0.129729 0.047 Uiso 1 1 calc R U . . .
C72 C 1.1006(3) 0.70720(16) 0.36495(13) 0.0335(6) Uani 1 1 d . . . . .
H72 H 1.007749 0.722471 0.366210 0.040 Uiso 1 1 calc R U . . .
C60 C 0.8200(3) 0.64731(17) 0.10681(13) 0.0346(6) Uani 1 1 d . . . . .
H60 H 0.728571 0.621379 0.114065 0.041 Uiso 1 1 calc R U . . .
C57 C 1.1175(3) 0.49235(19) 0.12053(14) 0.0396(7) Uani 1 1 d . . . . .
H57 H 1.185389 0.459482 0.123370 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2950(3) 0.13316(18) 0.07734(13) 0.0403(7) Uani 1 1 d . . . . .
H16 H 0.272393 0.176128 0.061852 0.048 Uiso 1 1 calc R U . . .
C74 C 0.8108(3) 0.35465(17) 0.31324(13) 0.0389(7) Uani 1 1 d . . . . .
H74A H 0.888687 0.325634 0.309360 0.058 Uiso 1 1 calc R U . . .
H74B H 0.800157 0.379368 0.280114 0.058 Uiso 1 1 calc R U . . .
H74C H 0.725841 0.313271 0.309202 0.058 Uiso 1 1 calc R U . . .
C27 C 0.1322(3) 0.22263(17) 0.32793(14) 0.0405(7) Uani 1 1 d . . . . .
H27 H 0.133153 0.272114 0.316592 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4133(3) -0.14524(16) 0.10201(15) 0.0419(7) Uani 1 1 d D . . . .
C35 C 0.3825(3) 0.24020(16) 0.31943(14) 0.0388(7) Uani 1 1 d . . . . .
H35 H 0.460020 0.211216 0.325908 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0085(3) 0.10968(18) 0.35337(15) 0.0447(7) Uani 1 1 d . . . . .
H29 H -0.075942 0.081177 0.359708 0.054 Uiso 1 1 calc R U . . .
C52 C 0.7477(4) 0.5960(2) 0.46961(13) 0.0468(8) Uani 1 1 d . . . . .
H52A H 0.674412 0.545637 0.446058 0.070 Uiso 1 1 calc R U . . .
H52B H 0.715722 0.631869 0.505960 0.070 Uiso 1 1 calc R U . . .
H52C H 0.830041 0.577642 0.483868 0.070 Uiso 1 1 calc R U . . .
C28 C 0.0109(3) 0.18236(18) 0.33805(15) 0.0445(7) Uani 1 1 d . . . . .
H28 H -0.070629 0.204252 0.334541 0.053 Uiso 1 1 calc R U . . .
C56 C 1.1480(3) 0.5607(2) 0.10079(15) 0.0488(8) Uani 1 1 d . . . . .
H56 H 1.235955 0.575130 0.090261 0.059 Uiso 1 1 calc R U . . .
C55 C 1.0494(3) 0.60840(19) 0.09639(14) 0.0424(7) Uani 1 1 d . . . . .
H55 H 1.070722 0.655749 0.082748 0.051 Uiso 1 1 calc R U . . .
C51 C 0.8862(3) 0.72971(19) 0.46838(14) 0.0476(8) Uani 1 1 d . . . . .
H51A H 0.973410 0.715830 0.482274 0.071 Uiso 1 1 calc R U . . .
H51B H 0.847766 0.758729 0.505008 0.071 Uiso 1 1 calc R U . . .
H51C H 0.903159 0.767416 0.444024 0.071 Uiso 1 1 calc R U . . .
C73 C 1.1302(3) 0.69237(19) 0.29847(14) 0.0419(7) Uani 1 1 d . . . . .
H73A H 1.220177 0.676287 0.295663 0.063 Uiso 1 1 calc R U . . .
H73B H 1.131736 0.745075 0.288936 0.063 Uiso 1 1 calc R U . . .
H73C H 1.057745 0.646286 0.268325 0.063 Uiso 1 1 calc R U . . .
C76 C 0.8423(3) 0.38777(19) 0.42976(14) 0.0434(7) Uani 1 1 d . . . . .
H76A H 0.750717 0.353398 0.426722 0.065 Uiso 1 1 calc R U . . .
H76B H 0.868094 0.433979 0.470632 0.065 Uiso 1 1 calc R U . . .
H76C H 0.910464 0.351336 0.425300 0.065 Uiso 1 1 calc R U . . .
C32B C 0.090(3) -0.0142(10) 0.3628(11) 0.036(4) Uani 0.29(2) 1 d D U P B 2
H32B H 0.179738 -0.028989 0.374872 0.043 Uiso 0.29(2) 1 calc R U P B 2
C64 C 1.0702(3) 0.4154(2) 0.22157(15) 0.0498(8) Uani 1 1 d . . . . .
H64A H 1.165007 0.423306 0.213367 0.075 Uiso 1 1 calc R U . . .
H64B H 1.052472 0.367572 0.237020 0.075 Uiso 1 1 calc R U . . .
H64C H 1.058442 0.467796 0.253158 0.075 Uiso 1 1 calc R U . . .
C59 C 0.8710(3) 0.73621(18) 0.15751(15) 0.0467(8) Uani 1 1 d . . . . .
H59A H 0.958869 0.763885 0.150338 0.070 Uiso 1 1 calc R U . . .
H59B H 0.884681 0.730313 0.198849 0.070 Uiso 1 1 calc R U . . .
H59C H 0.802187 0.771206 0.155729 0.070 Uiso 1 1 calc R U . . .
C71 C 1.2072(3) 0.78245(19) 0.41301(15) 0.0473(8) Uani 1 1 d . . . . .
H71A H 1.189476 0.788588 0.455286 0.071 Uiso 1 1 calc R U . . .
H71B H 1.199914 0.835168 0.404672 0.071 Uiso 1 1 calc R U . . .
H71C H 1.300390 0.771737 0.409836 0.071 Uiso 1 1 calc R U . . .
C24 C 0.7013(3) 0.0715(2) 0.07950(15) 0.0484(8) Uani 1 1 d . . . . .
H24A H 0.700682 0.125097 0.071539 0.073 Uiso 1 1 calc R U . . .
H24B H 0.657912 0.022905 0.041310 0.073 Uiso 1 1 calc R U . . .
H24C H 0.796992 0.067781 0.091949 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6839(4) 0.14675(19) 0.19107(14) 0.0486(8) Uani 1 1 d . . . . .
H22A H 0.781618 0.146983 0.203326 0.073 Uiso 1 1 calc R U . . .
H22B H 0.634396 0.143660 0.225108 0.073 Uiso 1 1 calc R U . . .
H22C H 0.676276 0.199354 0.182608 0.073 Uiso 1 1 calc R U . . .
C8 C 0.5039(4) -0.0226(2) 0.33874(15) 0.0539(9) Uani 1 1 d . . . . .
C21 C -0.0103(3) -0.0923(2) 0.05888(15) 0.0538(8) Uani 1 1 d . . . . .
H21A H -0.050825 -0.049294 0.047065 0.081 Uiso 1 1 calc R U . . .
H21B H -0.082707 -0.131797 0.067310 0.081 Uiso 1 1 calc R U . . .
H21C H 0.031611 -0.124428 0.024543 0.081 Uiso 1 1 calc R U . . .
C61 C 0.7976(4) 0.6566(2) 0.04186(15) 0.0508(8) Uani 1 1 d . . . . .
H61A H 0.725166 0.689021 0.039531 0.076 Uiso 1 1 calc R U . . .
H61B H 0.769395 0.599644 0.009357 0.076 Uiso 1 1 calc R U . . .
H61C H 0.883977 0.686929 0.035378 0.076 Uiso 1 1 calc R U . . .
C19 C 0.0362(3) 0.0018(2) 0.17196(15) 0.0534(9) Uani 1 1 d . . . . .
H19A H 0.107033 0.027950 0.209968 0.080 Uiso 1 1 calc R U . . .
H19B H -0.038480 -0.037506 0.179247 0.080 Uiso 1 1 calc R U . . .
H19C H -0.001281 0.046633 0.161352 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4248(4) 0.33304(18) 0.36328(17) 0.0550(9) Uani 1 1 d . . . . .
H34A H 0.352573 0.363730 0.356146 0.082 Uiso 1 1 calc R U . . .
H34B H 0.511926 0.360088 0.355085 0.082 Uiso 1 1 calc R U . . .
H34C H 0.437263 0.335053 0.406838 0.082 Uiso 1 1 calc R U . . .
C2 C 0.4653(4) -0.1265(2) 0.21299(17) 0.0614(11) Uani 1 1 d D . . . .
C37 C 0.4041(4) -0.1684(3) 0.25512(15) 0.0614(10) Uani 1 1 d . . . . .
H37A H 0.433269 -0.223609 0.247794 0.074 Uiso 1 1 calc R U . . .
H37B H 0.302062 -0.181220 0.243124 0.074 Uiso 1 1 calc R U . . .
C9 C 0.5280(4) 0.0310(2) 0.40913(16) 0.0573(9) Uani 1 1 d D . . . .
H9BC H 0.628090 0.056398 0.423473 0.069 Uiso 0.347(6) 1 calc R U P C 2
H9BD H 0.502363 -0.008023 0.432262 0.069 Uiso 0.347(6) 1 calc R U P C 2
H9AA H 0.469717 0.001671 0.431417 0.069 Uiso 0.653(6) 1 calc R U P C 1
H9AB H 0.626302 0.041117 0.428497 0.069 Uiso 0.653(6) 1 calc R U P C 1
C36 C 0.3608(4) 0.2358(2) 0.25104(16) 0.0614(9) Uani 1 1 d . . . . .
H36A H 0.340218 0.175851 0.223230 0.092 Uiso 1 1 calc R U . . .
H36B H 0.444994 0.266465 0.243009 0.092 Uiso 1 1 calc R U . . .
H36C H 0.283330 0.262406 0.243145 0.092 Uiso 1 1 calc R U . . .
C62 C 0.9788(4) 0.3119(2) 0.11183(17) 0.0561(9) Uani 1 1 d . . . . .
H62A H 0.915263 0.301522 0.072899 0.084 Uiso 1 1 calc R U . . .
H62B H 0.954262 0.264672 0.127386 0.084 Uiso 1 1 calc R U . . .
H62C H 1.073779 0.315467 0.103764 0.084 Uiso 1 1 calc R U . . .
C38 C 0.4436(4) -0.1156(3) 0.32582(15) 0.0576(9) Uani 1 1 d . . . . .
H38A H 0.360126 -0.120030 0.345244 0.069 Uiso 1 1 calc R U . . .
H38B H 0.511726 -0.140230 0.345608 0.069 Uiso 1 1 calc R U . . .
C31B C 0.020(3) -0.0842(17) 0.2993(13) 0.056(5) Uani 0.29(2) 1 d D U P B 2
H31A H -0.006172 -0.139176 0.305430 0.083 Uiso 0.29(2) 1 calc R U P B 2
H31B H 0.084481 -0.089159 0.269791 0.083 Uiso 0.29(2) 1 calc R U P B 2
H31C H -0.063147 -0.068773 0.282474 0.083 Uiso 0.29(2) 1 calc R U P B 2
C10B C 0.4435(12) 0.1072(6) 0.4277(5) 0.042(3) Uani 0.347(6) 1 d D U P C 2
C7B C 0.3818(5) 0.0080(3) 0.30673(17) 0.0242(12) Uani 0.681(10) 1 d D U P C 2
H7B H 0.294459 -0.034689 0.300714 0.029 Uiso 0.681(10) 1 calc R U P C 2
C1B C 0.3714(5) -0.0675(2) 0.19850(16) 0.0220(11) Uani 0.654(8) 1 d D U P C 2
H1B H 0.272528 -0.097274 0.191738 0.026 Uiso 0.654(8) 1 calc R U P C 2
C39 C 0.6151(5) -0.0852(2) 0.2433(2) 0.0827(16) Uani 1 1 d . . . . .
H39A H 0.657221 -0.056079 0.216527 0.099 Uiso 1 1 calc R U . . .
H39B H 0.665232 -0.130942 0.244392 0.099 Uiso 1 1 calc R U . . .
C40 C 0.6370(4) -0.0195(2) 0.3107(2) 0.0666(11) Uani 1 1 d . . . . .
H40A H 0.710224 -0.031298 0.337772 0.080 Uiso 1 1 calc R U . . .
H40B H 0.668834 0.038838 0.309894 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5208(5) -0.1398(2) 0.06115(17) 0.0801(14) Uani 1 1 d . . . . .
H6A H 0.498102 -0.104860 0.036026 0.120 Uiso 1 1 calc R U . . .
H6B H 0.521894 -0.197444 0.033270 0.120 Uiso 1 1 calc R U . . .
H6C H 0.612074 -0.113455 0.087656 0.120 Uiso 1 1 calc R U . . .
C3B C 0.4365(7) -0.1952(3) 0.14407(19) 0.0360(14) Uani 0.712(11) 1 d D U P C 2
H3BA H 0.516805 -0.222235 0.136003 0.043 Uiso 0.712(11) 1 calc R U P C 2
H3BB H 0.353761 -0.240367 0.137864 0.043 Uiso 0.712(11) 1 calc R U P C 2
C5 C 0.2808(4) -0.1953(2) 0.0506(2) 0.0795(13) Uani 1 1 d . . . . .
H5A H 0.204640 -0.211610 0.070809 0.119 Uiso 1 1 calc R U . . .
H5B H 0.301021 -0.246904 0.021351 0.119 Uiso 1 1 calc R U . . .
H5C H 0.254330 -0.158547 0.027693 0.119 Uiso 1 1 calc R U . . .
C33B C 0.004(3) -0.0205(16) 0.4137(11) 0.051(4) Uani 0.29(2) 1 d D U P B 2
H33A H -0.092742 -0.021287 0.399046 0.077 Uiso 0.29(2) 1 calc R U P B 2
H33B H 0.040570 0.029122 0.452148 0.077 Uiso 0.29(2) 1 calc R U P B 2
H33C H 0.009994 -0.073141 0.422354 0.077 Uiso 0.29(2) 1 calc R U P B 2
C11B C 0.3540(12) 0.0930(8) 0.4767(4) 0.058(3) Uani 0.347(6) 1 d D U P C 2
H11A H 0.283311 0.127626 0.479577 0.087 Uiso 0.347(6) 1 calc R U P C 2
H11B H 0.413516 0.110117 0.517758 0.087 Uiso 0.347(6) 1 calc R U P C 2
H11C H 0.309087 0.032343 0.463435 0.087 Uiso 0.347(6) 1 calc R U P C 2
C12B C 0.5068(13) 0.2037(6) 0.4547(5) 0.068(4) Uani 0.347(6) 1 d D U P C 2
H12A H 0.579619 0.217057 0.431915 0.102 Uiso 0.347(6) 1 calc R U P C 2
H12B H 0.546455 0.219912 0.499185 0.102 Uiso 0.347(6) 1 calc R U P C 2
H12C H 0.434668 0.235653 0.450327 0.102 Uiso 0.347(6) 1 calc R U P C 2
C1A C 0.4620(10) -0.0255(5) 0.2132(3) 0.030(2) Uani 0.346(8) 1 d D U P C 1
H1A H 0.558261 0.008419 0.220378 0.035 Uiso 0.346(8) 1 calc R U P C 1
C7A C 0.4520(10) 0.0535(6) 0.3190(3) 0.026(2) Uani 0.319(10) 1 d D U P C 1
H7A H 0.535714 0.098792 0.324684 0.031 Uiso 0.319(10) 1 calc R U P C 1
C3A C 0.5204(14) -0.1575(8) 0.1576(4) 0.034(3) Uani 0.288(11) 1 d D U P C 1
H3AA H 0.524104 -0.218609 0.147945 0.040 Uiso 0.288(11) 1 calc R U P C 1
H3AB H 0.614865 -0.124213 0.162175 0.040 Uiso 0.288(11) 1 calc R U P C 1
C12A C 0.6129(5) 0.1773(3) 0.4115(2) 0.0453(14) Uani 0.653(6) 1 d D U P C 1
H12D H 0.645258 0.157560 0.371535 0.068 Uiso 0.653(6) 1 calc R U P C 1
H12E H 0.686657 0.183338 0.445856 0.068 Uiso 0.653(6) 1 calc R U P C 1
H12F H 0.587759 0.232849 0.417394 0.068 Uiso 0.653(6) 1 calc R U P C 1
C10A C 0.4880(6) 0.1131(4) 0.4111(3) 0.0349(14) Uani 0.653(6) 1 d D U P C 1
C11A C 0.4275(6) 0.1483(3) 0.4701(2) 0.0442(14) Uani 0.653(6) 1 d D U P C 1
H11D H 0.396830 0.200733 0.470428 0.066 Uiso 0.653(6) 1 calc R U P C 1
H11E H 0.498396 0.161149 0.507176 0.066 Uiso 0.653(6) 1 calc R U P C 1
H11F H 0.348575 0.105599 0.470505 0.066 Uiso 0.653(6) 1 calc R U P C 1
C31A C 0.0282(11) -0.0790(6) 0.3239(5) 0.044(2) Uani 0.71(2) 1 d D U P B 1
H31D H 0.024258 -0.131209 0.334321 0.065 Uiso 0.71(2) 1 calc R U P B 1
H31E H 0.066707 -0.086227 0.285445 0.065 Uiso 0.71(2) 1 calc R U P B 1
H31F H -0.065224 -0.068316 0.317406 0.065 Uiso 0.71(2) 1 calc R U P B 1
C32A C 0.1208(11) -0.0027(5) 0.3779(5) 0.037(2) Uani 0.71(2) 1 d D U P B 1
H32A H 0.216213 -0.013829 0.383827 0.044 Uiso 0.71(2) 1 calc R U P B 1
C33A C 0.0633(13) 0.0077(6) 0.4389(5) 0.054(2) Uani 0.71(2) 1 d D U P B 1
H33D H -0.030268 0.018547 0.433431 0.082 Uiso 0.71(2) 1 calc R U P B 1
H33E H 0.123290 0.056018 0.473158 0.082 Uiso 0.71(2) 1 calc R U P B 1
H33F H 0.060380 -0.044776 0.448800 0.082 Uiso 0.71(2) 1 calc R U P B 1
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.2040
0.00 1.00 1.00 0.1800
0.00 0.00 -1.00 0.1360
0.00 0.00 1.00 0.1280
0.00 1.00 -1.00 0.1510
0.00 -1.00 1.00 0.1860
-1.00 -1.00 0.00 0.2350
1.00 1.00 0.00 0.1920
-1.00 -1.00 1.00 0.2110
1.00 1.00 -1.00 0.1740
-1.00 1.00 -1.00 0.1010
1.00 -1.00 1.00 0.0790
-1.00 1.00 0.00 0.0710
1.00 -1.00 0.00 0.0560
-1.00 1.00 1.00 0.0670
1.00 -1.00 -1.00 0.0770
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
C53 N4 C41 118.29(18) . . ?
C53 N4 C44 123.22(19) . . ?
C41 N4 C44 113.68(18) . . ?
C65 N5 C47 121.91(18) . . ?
C65 N5 C50 121.40(18) . . ?
C47 N5 C50 110.21(18) . . ?
C47 N6 H6 113.6 . . ?
C47 N6 C41 111.01(18) . . ?
C41 N6 H6 113.5 . . ?
C13 N1 C4 123.2(2) . . ?
C13 N1 C1A 113.7(3) . . ?
C4 N1 C1A 121.1(3) . . ?
C1B N1 C13 123.8(2) . . ?
C1B N1 C4 107.8(2) . . ?
C7B N3 H3 122.7 . . ?
C7B N3 C1B 114.5(3) . . ?
C1B N3 H3 122.7 . . ?
C1A N3 C7A 120.6(5) . . ?
C25 N2 C10B 112.7(4) . . ?
C25 N2 C7B 117.0(2) . . ?
C25 N2 C10A 128.4(3) . . ?
C7B N2 C10B 122.0(4) . . ?
C7A N2 C25 134.9(4) . . ?
C7A N2 C10A 92.3(5) . . ?
C66 C65 N5 117.9(2) . . ?
C70 C65 N5 122.9(2) . . ?
C70 C65 C66 119.2(2) . . ?
C58 C53 N4 118.8(2) . . ?
C58 C53 C54 119.7(2) . . ?
C54 C53 N4 121.5(2) . . ?
N5 C47 H47 109.0 . . ?
N5 C47 C48 102.79(18) . . ?
N6 C47 N5 110.47(18) . . ?
N6 C47 H47 109.0 . . ?
N6 C47 C48 116.35(19) . . ?
C48 C47 H47 109.0 . . ?
N4 C41 N6 111.38(18) . . ?
N4 C41 H41 108.6 . . ?
N4 C41 C42 105.93(18) . . ?
N6 C41 H41 108.6 . . ?
N6 C41 C42 113.51(19) . . ?
C42 C41 H41 108.6 . . ?
C43 C42 C41 102.91(18) . . ?
C43 C42 C77 111.5(2) . . ?
C79 C42 C41 112.26(19) . . ?
C79 C42 C43 112.7(2) . . ?
C79 C42 C77 107.2(2) . . ?
C77 C42 C41 110.3(2) . . ?
C65 C66 C75 122.7(2) . . ?
C67 C66 C65 118.8(2) . . ?
C67 C66 C75 118.5(2) . . ?
C80 C48 C47 111.27(19) . . ?
C80 C48 C78 108.6(2) . . ?
C80 C48 C49 112.9(2) . . ?
C78 C48 C47 113.0(2) . . ?
C78 C48 C49 110.67(19) . . ?
C49 C48 C47 100.37(19) . . ?
C26 C25 N2 120.8(2) . . ?
C26 C25 C30 119.3(2) . . ?
C30 C25 N2 119.8(2) . . ?
C18 C13 N1 118.5(2) . . ?
C18 C13 C14 119.9(2) . . ?
C14 C13 N1 121.5(2) . . ?
N4 C44 C43 102.00(18) . . ?
N4 C44 C46 111.1(2) . . ?
N4 C44 C45 113.0(2) . . ?
C43 C44 C46 110.8(2) . . ?
C45 C44 C43 111.7(2) . . ?
C45 C44 C46 108.2(2) . . ?
C53 C58 C63 123.4(2) . . ?
C57 C58 C53 118.9(2) . . ?
C57 C58 C63 117.7(2) . . ?
C13 C18 C23 123.6(2) . . ?
C17 C18 C13 118.7(2) . . ?
C17 C18 C23 117.6(2) . . ?
N5 C50 C49 101.89(19) . . ?
N5 C50 C52 111.3(2) . . ?
N5 C50 C51 113.5(2) . . ?
C52 C50 C49 112.0(2) . . ?
C52 C50 C51 107.2(2) . . ?
C51 C50 C49 111.0(2) . . ?
C65 C70 C72 123.5(2) . . ?
C69 C70 C65 119.2(2) . . ?
C69 C70 C72 117.2(2) . . ?
C48 C80 H80A 108.9 . . ?
C48 C80 H80B 108.9 . . ?
C48 C80 C79 113.5(2) . . ?
H80A C80 H80B 107.7 . . ?
C79 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
C48 C78 H78A 108.8 . . ?
C48 C78 H78B 108.8 . . ?
C48 C78 C77 113.8(2) . . ?
H78A C78 H78B 107.7 . . ?
C77 C78 H78A 108.8 . . ?
C77 C78 H78B 108.8 . . ?
C66 C75 H75 107.8 . . ?
C66 C75 C74 110.3(2) . . ?
C66 C75 C76 112.8(2) . . ?
C74 C75 H75 107.8 . . ?
C76 C75 H75 107.8 . . ?
C76 C75 C74 110.1(2) . . ?
C42 C43 C44 107.38(19) . . ?
C42 C43 H43A 110.2 . . ?
C42 C43 H43B 110.2 . . ?
C44 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
C42 C79 C80 113.3(2) . . ?
C42 C79 H79A 108.9 . . ?
C42 C79 H79B 108.9 . . ?
C80 C79 H79A 108.9 . . ?
C80 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
C42 C77 C78 112.4(2) . . ?
C42 C77 H77A 109.1 . . ?
C42 C77 H77B 109.1 . . ?
C78 C77 H77A 109.1 . . ?
C78 C77 H77B 109.1 . . ?
H77A C77 H77B 107.9 . . ?
C25 C26 C35 123.1(2) . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 C35 118.1(2) . . ?
C13 C14 C20 124.0(2) . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 C20 117.3(2) . . ?
C18 C23 H23 107.9 . . ?
C18 C23 C24 112.4(2) . . ?
C18 C23 C22 110.7(2) . . ?
C24 C23 H23 107.9 . . ?
C22 C23 H23 107.9 . . ?
C22 C23 C24 109.9(2) . . ?
C53 C54 C60 123.7(2) . . ?
C55 C54 C53 118.8(2) . . ?
C55 C54 C60 117.5(2) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.5(2) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.6(2) . . ?
C69 C68 H68 120.2 . . ?
C58 C63 H63 107.7 . . ?
C58 C63 C64 111.1(2) . . ?
C58 C63 C62 111.8(2) . . ?
C64 C63 H63 107.7 . . ?
C62 C63 H63 107.7 . . ?
C62 C63 C64 110.6(2) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 C70 121.5(3) . . ?
C68 C69 H69 119.2 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C48 C49 C50 108.36(19) . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
C50 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C25 C30 C32B 128.8(10) . . ?
C25 C30 C32A 120.7(4) . . ?
C29 C30 C25 119.1(2) . . ?
C29 C30 C32B 110.9(10) . . ?
C29 C30 C32A 120.2(5) . . ?
C14 C20 H20 107.7 . . ?
C14 C20 C21 112.7(2) . . ?
C14 C20 C19 110.9(2) . . ?
C21 C20 H20 107.7 . . ?
C21 C20 C19 109.9(3) . . ?
C19 C20 H20 107.7 . . ?
C70 C72 H72 107.7 . . ?
C70 C72 C73 109.7(2) . . ?
C70 C72 C71 112.9(2) . . ?
C73 C72 H72 107.7 . . ?
C71 C72 H72 107.7 . . ?
C71 C72 C73 110.9(2) . . ?
C54 C60 H60 108.0 . . ?
C54 C60 C59 110.8(2) . . ?
C54 C60 C61 112.4(2) . . ?
C59 C60 H60 108.0 . . ?
C59 C60 C61 109.5(2) . . ?
C61 C60 H60 108.0 . . ?
C58 C57 H57 119.2 . . ?
C56 C57 C58 121.6(3) . . ?
C56 C57 H57 119.2 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 H27 119.0 . . ?
N1 C4 C6 113.1(2) . . ?
N1 C4 C3B 105.8(3) . . ?
N1 C4 C5 113.4(2) . . ?
N1 C4 C3A 92.7(4) . . ?
C6 C4 C5 100.6(3) . . ?
C6 C4 C3A 94.4(4) . . ?
C3B C4 C6 115.4(3) . . ?
C3B C4 C5 108.7(3) . . ?
C5 C4 C3A 141.0(5) . . ?
C26 C35 H35 107.9 . . ?
C26 C35 C34 111.7(2) . . ?
C26 C35 C36 111.2(3) . . ?
C34 C35 H35 107.9 . . ?
C34 C35 C36 110.2(3) . . ?
C36 C35 H35 107.9 . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29 119.2 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C57 C56 H56 120.3 . . ?
C57 C56 C55 119.3(3) . . ?
C55 C56 H56 120.3 . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.7(3) . . ?
C56 C55 H55 119.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C30 C32B H32B 106.0 . . ?
C31B C32B C30 114.1(16) . . ?
C31B C32B H32B 106.0 . . ?
C33B C32B C30 114.1(14) . . ?
C33B C32B H32B 106.0 . . ?
C33B C32B C31B 109.8(15) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C8 C7B 105.6(2) . . ?
C9 C8 C7A 92.2(3) . . ?
C38 C8 C9 112.0(3) . . ?
C38 C8 C7B 102.9(3) . . ?
C38 C8 C40 106.7(3) . . ?
C38 C8 C7A 134.9(5) . . ?
C40 C8 C9 113.2(3) . . ?
C40 C8 C7B 116.0(3) . . ?
C40 C8 C7A 96.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C2 C1B 109.3(3) . . ?
C37 C2 C39 107.1(3) . . ?
C37 C2 C3B 108.5(3) . . ?
C37 C2 C1A 127.0(3) . . ?
C1B C2 C3B 96.8(3) . . ?
C39 C2 C1B 117.3(3) . . ?
C39 C2 C3B 117.4(3) . . ?
C39 C2 C1A 82.1(4) . . ?
C3A C2 C37 133.3(6) . . ?
C3A C2 C39 84.3(6) . . ?
C3A C2 C1A 99.1(5) . . ?
C2 C37 H37A 108.4 . . ?
C2 C37 H37B 108.4 . . ?
C2 C37 C38 115.4(3) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C8 C9 H9BC 108.4 . . ?
C8 C9 H9BD 108.4 . . ?
C8 C9 H9AA 110.9 . . ?
C8 C9 H9AB 110.9 . . ?
C8 C9 C10B 115.5(4) . . ?
H9BC C9 H9BD 107.5 . . ?
H9AA C9 H9AB 108.9 . . ?
C10B C9 H9BC 108.4 . . ?
C10B C9 H9BD 108.4 . . ?
C10A C9 C8 104.5(3) . . ?
C10A C9 H9AA 110.9 . . ?
C10A C9 H9AB 110.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C8 C38 C37 112.7(3) . . ?
C8 C38 H38A 109.0 . . ?
C8 C38 H38B 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C32B C31B H31A 109.5 . . ?
C32B C31B H31B 109.5 . . ?
C32B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
N2 C10B C9 92.8(6) . . ?
C11B C10B N2 121.3(8) . . ?
C11B C10B C9 108.3(7) . . ?
C12B C10B N2 106.5(7) . . ?
C12B C10B C9 126.2(9) . . ?
C12B C10B C11B 103.4(10) . . ?
N3 C7B N2 116.3(3) . . ?
N3 C7B C8 115.9(3) . . ?
N3 C7B H7B 107.5 . . ?
N2 C7B C8 101.6(3) . . ?
N2 C7B H7B 107.5 . . ?
C8 C7B H7B 107.5 . . ?
N1 C1B N3 114.0(3) . . ?
N1 C1B C2 105.1(3) . . ?
N1 C1B H1B 108.6 . . ?
N3 C1B C2 111.9(3) . . ?
N3 C1B H1B 108.6 . . ?
C2 C1B H1B 108.6 . . ?
C2 C39 H39A 108.5 . . ?
C2 C39 H39B 108.5 . . ?
C2 C39 C40 115.1(3) . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C8 C40 C39 112.2(3) . . ?
C8 C40 H40A 109.2 . . ?
C8 C40 H40B 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C3B C2 104.7(3) . . ?
C4 C3B H3BA 110.8 . . ?
C4 C3B H3BB 110.8 . . ?
C2 C3B H3BA 110.8 . . ?
C2 C3B H3BB 110.8 . . ?
H3BA C3B H3BB 108.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C32B C33B H33A 109.5 . . ?
C32B C33B H33B 109.5 . . ?
C32B C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C10B C12B H12A 109.5 . . ?
C10B C12B H12B 109.5 . . ?
C10B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
N1 C1A C2 91.3(4) . . ?
N1 C1A H1A 110.3 . . ?
N3 C1A N1 117.7(6) . . ?
N3 C1A C2 115.5(6) . . ?
N3 C1A H1A 110.3 . . ?
C2 C1A H1A 110.3 . . ?
N3 C7A C8 105.9(5) . . ?
N3 C7A H7A 107.5 . . ?
N2 C7A N3 119.4(6) . . ?
N2 C7A C8 108.6(5) . . ?
N2 C7A H7A 107.5 . . ?
C8 C7A H7A 107.5 . . ?
C4 C3A H3AA 110.7 . . ?
C4 C3A H3AB 110.7 . . ?
C2 C3A C4 105.0(6) . . ?
C2 C3A H3AA 110.7 . . ?
C2 C3A H3AB 110.7 . . ?
H3AA C3A H3AB 108.8 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
N2 C10A C9 103.4(4) . . ?
N2 C10A C12A 116.4(4) . . ?
N2 C10A C11A 107.8(4) . . ?
C9 C10A C12A 110.1(4) . . ?
C9 C10A C11A 109.3(4) . . ?
C12A C10A C11A 109.6(5) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C32A C31A H31D 109.5 . . ?
C32A C31A H31E 109.5 . . ?
C32A C31A H31F 109.5 . . ?
C30 C32A C31A 108.2(7) . . ?
C30 C32A H32A 109.0 . . ?
C30 C32A C33A 111.8(6) . . ?
C31A C32A H32A 109.0 . . ?
C33A C32A C31A 109.9(6) . . ?
C33A C32A H32A 109.0 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 C53 1.439(3) . ?
N4 C41 1.446(3) . ?
N4 C44 1.489(3) . ?
N5 C65 1.437(3) . ?
N5 C47 1.453(3) . ?
N5 C50 1.491(3) . ?
N6 H6 0.8600 . ?
N6 C47 1.448(3) . ?
N6 C41 1.461(3) . ?
N1 C13 1.437(3) . ?
N1 C4 1.486(3) . ?
N1 C1B 1.363(4) . ?
N1 C1A 1.530(8) . ?
N3 H3 0.8800 . ?
N3 C7B 1.351(4) . ?
N3 C1B 1.473(4) . ?
N3 C1A 1.244(7) . ?
N3 C7A 1.494(8) . ?
N2 C25 1.434(3) . ?
N2 C10B 1.589(10) . ?
N2 C7B 1.467(4) . ?
N2 C7A 1.276(7) . ?
N2 C10A 1.470(6) . ?
C65 C66 1.412(3) . ?
C65 C70 1.410(3) . ?
C53 C58 1.409(3) . ?
C53 C54 1.411(3) . ?
C47 H47 1.0000 . ?
C47 C48 1.546(3) . ?
C41 H41 1.0000 . ?
C41 C42 1.560(3) . ?
C42 C43 1.536(3) . ?
C42 C79 1.535(3) . ?
C42 C77 1.537(3) . ?
C66 C75 1.519(4) . ?
C66 C67 1.400(3) . ?
C48 C80 1.527(4) . ?
C48 C78 1.536(3) . ?
C48 C49 1.537(3) . ?
C25 C26 1.409(3) . ?
C25 C30 1.414(4) . ?
C13 C18 1.410(3) . ?
C13 C14 1.414(4) . ?
C44 C43 1.537(3) . ?
C44 C46 1.538(3) . ?
C44 C45 1.521(4) . ?
C58 C63 1.519(4) . ?
C58 C57 1.393(4) . ?
C18 C23 1.521(4) . ?
C18 C17 1.395(3) . ?
C50 C49 1.546(3) . ?
C50 C52 1.522(4) . ?
C50 C51 1.529(4) . ?
C70 C69 1.397(3) . ?
C70 C72 1.521(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.545(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.541(4) . ?
C75 H75 1.0000 . ?
C75 C74 1.537(4) . ?
C75 C76 1.533(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C26 C27 1.397(4) . ?
C26 C35 1.515(4) . ?
C14 C15 1.393(4) . ?
C14 C20 1.519(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.530(4) . ?
C23 C22 1.527(4) . ?
C54 C60 1.527(4) . ?
C54 C55 1.388(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.375(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.367(4) . ?
C63 H63 1.0000 . ?
C63 C64 1.530(4) . ?
C63 C62 1.530(4) . ?
C69 H69 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C30 C29 1.390(4) . ?
C30 C32B 1.550(14) . ?
C30 C32A 1.525(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.530(4) . ?
C20 C19 1.532(4) . ?
C72 H72 1.0000 . ?
C72 C73 1.534(4) . ?
C72 C71 1.532(4) . ?
C60 H60 1.0000 . ?
C60 C59 1.534(4) . ?
C60 C61 1.540(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.372(4) . ?
C16 H16 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.369(4) . ?
C4 C6 1.512(5) . ?
C4 C3B 1.492(5) . ?
C4 C5 1.575(5) . ?
C4 C3A 1.653(10) . ?
C35 H35 1.0000 . ?
C35 C34 1.522(4) . ?
C35 C36 1.533(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C28 H28 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.380(4) . ?
C55 H55 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C32B H32B 1.0000 . ?
C32B C31B 1.546(14) . ?
C32B C33B 1.542(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C8 C9 1.542(5) . ?
C8 C38 1.506(5) . ?
C8 C7B 1.588(5) . ?
C8 C40 1.539(4) . ?
C8 C7A 1.630(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C2 C37 1.496(5) . ?
C2 C1B 1.555(5) . ?
C2 C39 1.518(6) . ?
C2 C3B 1.590(6) . ?
C2 C1A 1.708(8) . ?
C2 C3A 1.418(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.543(5) . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 C10B 1.620(11) . ?
C9 C10A 1.492(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C10B C11B 1.563(11) . ?
C10B C12B 1.537(11) . ?
C7B H7B 1.0000 . ?
C1B H1B 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.550(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C33B H33A 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C1A H1A 1.0000 . ?
C7A H7A 1.0000 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C12A C10A 1.509(6) . ?
C10A C11A 1.525(6) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C31A C32A 1.539(8) . ?
C32A H32A 1.0000 . ?
C32A C33A 1.538(7) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
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
N4 C53 C58 C63 -1.9(3) . . . . ?
N4 C53 C58 C57 -179.7(2) . . . . ?
N4 C53 C54 C60 1.0(4) . . . . ?
N4 C53 C54 C55 179.3(2) . . . . ?
N4 C41 C42 C43 -19.0(2) . . . . ?
N4 C41 C42 C79 102.5(2) . . . . ?
N4 C41 C42 C77 -138.1(2) . . . . ?
N4 C44 C43 C42 -26.5(2) . . . . ?
N5 C65 C66 C75 6.1(3) . . . . ?
N5 C65 C66 C67 -176.5(2) . . . . ?
N5 C65 C70 C69 176.9(2) . . . . ?
N5 C65 C70 C72 -6.9(4) . . . . ?
N5 C47 C48 C80 -80.6(2) . . . . ?
N5 C47 C48 C78 156.93(19) . . . . ?
N5 C47 C48 C49 39.1(2) . . . . ?
N5 C50 C49 C48 6.7(3) . . . . ?
N6 C47 C48 C80 40.2(3) . . . . ?
N6 C47 C48 C78 -82.2(3) . . . . ?
N6 C47 C48 C49 159.9(2) . . . . ?
N6 C41 C42 C43 -141.5(2) . . . . ?
N6 C41 C42 C79 -20.0(3) . . . . ?
N6 C41 C42 C77 99.4(2) . . . . ?
N1 C13 C18 C23 -2.8(3) . . . . ?
N1 C13 C18 C17 -179.2(2) . . . . ?
N1 C13 C14 C15 178.9(2) . . . . ?
N1 C13 C14 C20 1.4(4) . . . . ?
N1 C4 C3B C2 -11.3(4) . . . . ?
N1 C4 C3A C2 41.0(8) . . . . ?
N2 C25 C26 C27 179.1(2) . . . . ?
N2 C25 C26 C35 0.7(4) . . . . ?
N2 C25 C30 C29 -179.3(2) . . . . ?
N2 C25 C30 C32B -13.0(12) . . . . ?
N2 C25 C30 C32A 2.6(5) . . . . ?
C65 N5 C47 N6 45.0(3) . . . . ?
C65 N5 C47 C48 169.8(2) . . . . ?
C65 N5 C50 C49 171.9(2) . . . . ?
C65 N5 C50 C52 -68.5(3) . . . . ?
C65 N5 C50 C51 52.6(3) . . . . ?
C65 C66 C75 C74 103.4(3) . . . . ?
C65 C66 C75 C76 -133.0(2) . . . . ?
C65 C66 C67 C68 -1.8(4) . . . . ?
C65 C70 C69 C68 1.2(4) . . . . ?
C65 C70 C72 C73 -103.8(3) . . . . ?
C65 C70 C72 C71 131.9(3) . . . . ?
C53 N4 C41 N6 -77.1(2) . . . . ?
C53 N4 C41 C42 159.06(19) . . . . ?
C53 N4 C44 C43 -140.4(2) . . . . ?
C53 N4 C44 C46 101.5(3) . . . . ?
C53 N4 C44 C45 -20.3(3) . . . . ?
C53 C58 C63 C64 -116.4(3) . . . . ?
C53 C58 C63 C62 119.5(3) . . . . ?
C53 C58 C57 C56 0.9(4) . . . . ?
C53 C54 C60 C59 110.0(3) . . . . ?
C53 C54 C60 C61 -127.2(3) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C47 N5 C65 C66 -117.1(2) . . . . ?
C47 N5 C65 C70 61.6(3) . . . . ?
C47 N5 C50 C49 19.7(3) . . . . ?
C47 N5 C50 C52 139.3(2) . . . . ?
C47 N5 C50 C51 -99.6(2) . . . . ?
C47 N6 C41 N4 170.80(18) . . . . ?
C47 N6 C41 C42 -69.7(2) . . . . ?
C47 C48 C80 C79 -66.8(3) . . . . ?
C47 C48 C78 C77 81.7(3) . . . . ?
C47 C48 C49 C50 -28.1(3) . . . . ?
C41 N4 C53 C58 110.4(2) . . . . ?
C41 N4 C53 C54 -68.1(3) . . . . ?
C41 N4 C44 C43 14.6(2) . . . . ?
C41 N4 C44 C46 -103.6(2) . . . . ?
C41 N4 C44 C45 134.6(2) . . . . ?
C41 N6 C47 N5 172.91(18) . . . . ?
C41 N6 C47 C48 56.3(3) . . . . ?
C41 C42 C43 C44 28.4(2) . . . . ?
C41 C42 C79 C80 74.8(3) . . . . ?
C41 C42 C77 C78 -60.3(3) . . . . ?
C66 C65 C70 C69 -4.4(3) . . . . ?
C66 C65 C70 C72 171.8(2) . . . . ?
C66 C67 C68 C69 -1.5(4) . . . . ?
C48 C80 C79 C42 -12.4(3) . . . . ?
C48 C78 C77 C42 -16.8(3) . . . . ?
C25 N2 C10B C9 159.7(4) . . . . ?
C25 N2 C10B C11B 46.3(9) . . . . ?
C25 N2 C10B C12B -71.2(9) . . . . ?
C25 N2 C7B N3 69.6(5) . . . . ?
C25 N2 C7B C8 -163.7(3) . . . . ?
C25 N2 C7A N3 -21.6(12) . . . . ?
C25 N2 C7A C8 -143.0(4) . . . . ?
C25 N2 C10A C9 143.7(3) . . . . ?
C25 N2 C10A C12A -95.5(5) . . . . ?
C25 N2 C10A C11A 28.1(6) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C25 C26 C35 C34 -120.1(3) . . . . ?
C25 C26 C35 C36 116.4(3) . . . . ?
C25 C30 C29 C28 0.8(4) . . . . ?
C25 C30 C32B C31B -94(2) . . . . ?
C25 C30 C32B C33B 138.8(12) . . . . ?
C25 C30 C32A C31A -115.5(7) . . . . ?
C25 C30 C32A C33A 123.3(6) . . . . ?
C13 N1 C4 C6 59.5(4) . . . . ?
C13 N1 C4 C3B -173.3(3) . . . . ?
C13 N1 C4 C5 -54.2(4) . . . . ?
C13 N1 C4 C3A 155.5(5) . . . . ?
C13 N1 C1B N3 -41.6(5) . . . . ?
C13 N1 C1B C2 -164.4(3) . . . . ?
C13 N1 C1A N3 54.2(8) . . . . ?
C13 N1 C1A C2 174.1(3) . . . . ?
C13 C18 C23 C24 128.8(3) . . . . ?
C13 C18 C23 C22 -108.0(3) . . . . ?
C13 C18 C17 C16 0.8(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C13 C14 C20 C21 -125.5(3) . . . . ?
C13 C14 C20 C19 110.8(3) . . . . ?
C44 N4 C53 C58 -95.8(3) . . . . ?
C44 N4 C53 C54 85.7(3) . . . . ?
C44 N4 C41 N6 126.7(2) . . . . ?
C44 N4 C41 C42 2.8(2) . . . . ?
C58 C53 C54 C60 -177.5(2) . . . . ?
C58 C53 C54 C55 0.9(4) . . . . ?
C58 C57 C56 C55 -0.3(5) . . . . ?
C18 C13 C14 C15 2.4(4) . . . . ?
C18 C13 C14 C20 -175.1(2) . . . . ?
C18 C17 C16 C15 1.1(4) . . . . ?
C50 N5 C65 C66 94.0(3) . . . . ?
C50 N5 C65 C70 -87.3(3) . . . . ?
C50 N5 C47 N6 -162.99(19) . . . . ?
C50 N5 C47 C48 -38.2(2) . . . . ?
C70 C65 C66 C75 -172.7(2) . . . . ?
C70 C65 C66 C67 4.7(3) . . . . ?
C80 C48 C78 C77 -42.3(3) . . . . ?
C80 C48 C49 C50 90.4(3) . . . . ?
C78 C48 C80 C79 58.1(3) . . . . ?
C78 C48 C49 C50 -147.6(2) . . . . ?
C75 C66 C67 C68 175.7(2) . . . . ?
C43 C42 C79 C80 -169.5(2) . . . . ?
C43 C42 C77 C78 -173.9(2) . . . . ?
C79 C42 C43 C44 -92.8(2) . . . . ?
C79 C42 C77 C78 62.2(3) . . . . ?
C77 C42 C43 C44 146.6(2) . . . . ?
C77 C42 C79 C80 -46.4(3) . . . . ?
C26 C25 C30 C29 -2.5(4) . . . . ?
C26 C25 C30 C32B 163.7(12) . . . . ?
C26 C25 C30 C32A 179.4(5) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
C14 C13 C18 C23 173.8(2) . . . . ?
C14 C13 C18 C17 -2.6(4) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C23 C18 C17 C16 -175.8(2) . . . . ?
C54 C53 C58 C63 176.6(2) . . . . ?
C54 C53 C58 C57 -1.2(4) . . . . ?
C67 C66 C75 C74 -74.0(3) . . . . ?
C67 C66 C75 C76 49.6(3) . . . . ?
C67 C68 C69 C70 1.8(4) . . . . ?
C63 C58 C57 C56 -177.0(3) . . . . ?
C69 C70 C72 C73 72.5(3) . . . . ?
C69 C70 C72 C71 -51.8(3) . . . . ?
C17 C18 C23 C24 -54.8(3) . . . . ?
C17 C18 C23 C22 68.4(3) . . . . ?
C15 C14 C20 C21 57.0(3) . . . . ?
C15 C14 C20 C19 -66.7(3) . . . . ?
C49 C48 C80 C79 -178.8(2) . . . . ?
C49 C48 C78 C77 -166.7(2) . . . . ?
C46 C44 C43 C42 91.9(2) . . . . ?
C45 C44 C43 C42 -147.5(2) . . . . ?
C30 C25 C26 C27 2.4(4) . . . . ?
C30 C25 C26 C35 -176.0(2) . . . . ?
C30 C29 C28 C27 1.0(5) . . . . ?
C20 C14 C15 C16 177.2(3) . . . . ?
C72 C70 C69 C68 -175.3(2) . . . . ?
C60 C54 C55 C56 178.2(3) . . . . ?
C57 C58 C63 C64 61.4(3) . . . . ?
C57 C58 C63 C62 -62.7(3) . . . . ?
C57 C56 C55 C54 -0.1(5) . . . . ?
C27 C26 C35 C34 61.6(3) . . . . ?
C27 C26 C35 C36 -62.0(3) . . . . ?
C4 N1 C13 C18 -92.0(3) . . . . ?
C4 N1 C13 C14 91.4(3) . . . . ?
C4 N1 C1B N3 163.1(3) . . . . ?
C4 N1 C1B C2 40.2(4) . . . . ?
C4 N1 C1A N3 -141.5(5) . . . . ?
C4 N1 C1A C2 -21.6(6) . . . . ?
C35 C26 C27 C28 177.9(3) . . . . ?
C29 C30 C32B C31B 73(2) . . . . ?
C29 C30 C32B C33B -54.0(17) . . . . ?
C29 C30 C32A C31A 66.4(7) . . . . ?
C29 C30 C32A C33A -54.8(7) . . . . ?
C52 C50 C49 C48 -112.4(2) . . . . ?
C55 C54 C60 C59 -68.4(3) . . . . ?
C55 C54 C60 C61 54.5(3) . . . . ?
C51 C50 C49 C48 127.9(2) . . . . ?
C32B C30 C29 C28 -167.8(9) . . . . ?
C8 C9 C10B N2 -1.3(7) . . . . ?
C8 C9 C10B C11B 123.0(7) . . . . ?
C8 C9 C10B C12B -114.1(9) . . . . ?
C8 C9 C10A N2 33.0(4) . . . . ?
C8 C9 C10A C12A -92.0(4) . . . . ?
C8 C9 C10A C11A 147.6(4) . . . . ?
C2 C37 C38 C8 15.9(4) . . . . ?
C2 C39 C40 C8 11.8(4) . . . . ?
C37 C2 C1B N1 -156.4(3) . . . . ?
C37 C2 C1B N3 79.4(4) . . . . ?
C37 C2 C39 C40 -57.2(4) . . . . ?
C37 C2 C3B C4 144.7(3) . . . . ?
C37 C2 C1A N1 -126.0(4) . . . . ?
C37 C2 C1A N3 -4.3(9) . . . . ?
C37 C2 C3A C4 114.2(6) . . . . ?
C9 C8 C38 C37 173.8(3) . . . . ?
C9 C8 C7B N3 140.7(4) . . . . ?
C9 C8 C7B N2 13.7(4) . . . . ?
C9 C8 C40 C39 170.4(3) . . . . ?
C9 C8 C7A N3 -170.1(5) . . . . ?
C9 C8 C7A N2 -40.8(7) . . . . ?
C38 C8 C9 C10B -119.2(5) . . . . ?
C38 C8 C9 C10A -140.8(3) . . . . ?
C38 C8 C7B N3 -101.7(4) . . . . ?
C38 C8 C7B N2 131.3(3) . . . . ?
C38 C8 C40 C39 46.7(3) . . . . ?
C38 C8 C7A N3 -45.5(8) . . . . ?
C38 C8 C7A N2 83.8(7) . . . . ?
C10B N2 C25 C26 105.5(5) . . . . ?
C10B N2 C25 C30 -77.8(5) . . . . ?
C10B N2 C7B N3 -144.3(6) . . . . ?
C10B N2 C7B C8 -17.6(6) . . . . ?
C7B N3 C1B N1 -173.2(3) . . . . ?
C7B N3 C1B C2 -54.1(4) . . . . ?
C7B N2 C25 C26 -105.4(3) . . . . ?
C7B N2 C25 C30 71.3(4) . . . . ?
C7B N2 C10B C9 12.3(7) . . . . ?
C7B N2 C10B C11B -101.1(9) . . . . ?
C7B N2 C10B C12B 141.4(7) . . . . ?
C7B C8 C9 C10B -7.9(6) . . . . ?
C7B C8 C38 C37 60.8(3) . . . . ?
C7B C8 C40 C39 -67.3(4) . . . . ?
C1B N1 C13 C18 116.3(3) . . . . ?
C1B N1 C13 C14 -60.3(4) . . . . ?
C1B N1 C4 C6 -144.9(3) . . . . ?
C1B N1 C4 C3B -17.8(4) . . . . ?
C1B N1 C4 C5 101.3(4) . . . . ?
C1B N3 C7B N2 -167.8(3) . . . . ?
C1B N3 C7B C8 73.0(5) . . . . ?
C1B C2 C37 C38 -85.6(4) . . . . ?
C1B C2 C39 C40 66.0(4) . . . . ?
C1B C2 C3B C4 31.8(4) . . . . ?
C39 C2 C37 C38 42.4(4) . . . . ?
C39 C2 C1B N1 81.6(4) . . . . ?
C39 C2 C1B N3 -42.6(4) . . . . ?
C39 C2 C3B C4 -93.7(4) . . . . ?
C39 C2 C1A N1 128.5(4) . . . . ?
C39 C2 C1A N3 -109.8(6) . . . . ?
C39 C2 C3A C4 -137.6(7) . . . . ?
C40 C8 C9 C10B 120.0(5) . . . . ?
C40 C8 C9 C10A 98.5(3) . . . . ?
C40 C8 C38 C37 -61.7(4) . . . . ?
C40 C8 C7B N3 14.4(6) . . . . ?
C40 C8 C7B N2 -112.6(4) . . . . ?
C40 C8 C7A N3 76.2(6) . . . . ?
C40 C8 C7A N2 -154.5(6) . . . . ?
C6 C4 C3B C2 114.5(4) . . . . ?
C6 C4 C3A C2 154.4(7) . . . . ?
C3B C2 C37 C38 170.1(3) . . . . ?
C3B C2 C1B N1 -44.0(4) . . . . ?
C3B C2 C1B N3 -168.3(3) . . . . ?
C3B C2 C39 C40 -179.4(3) . . . . ?
C5 C4 C3B C2 -133.5(4) . . . . ?
C5 C4 C3A C2 -92.7(9) . . . . ?
C1A N1 C13 C18 71.9(5) . . . . ?
C1A N1 C13 C14 -104.6(4) . . . . ?
C1A N1 C4 C6 -103.3(5) . . . . ?
C1A N1 C4 C5 143.0(5) . . . . ?
C1A N1 C4 C3A -7.3(7) . . . . ?
C1A N3 C7A N2 -172.6(7) . . . . ?
C1A N3 C7A C8 -50.0(8) . . . . ?
C1A C2 C37 C38 -50.6(6) . . . . ?
C1A C2 C39 C40 69.2(4) . . . . ?
C1A C2 C3A C4 -56.5(8) . . . . ?
C7A N3 C1A N1 -177.5(6) . . . . ?
C7A N3 C1A C2 76.3(9) . . . . ?
C7A N2 C25 C26 -64.3(8) . . . . ?
C7A N2 C25 C30 112.4(8) . . . . ?
C7A N2 C10A C9 -57.5(6) . . . . ?
C7A N2 C10A C12A 63.3(6) . . . . ?
C7A N2 C10A C11A -173.1(6) . . . . ?
C7A C8 C9 C10A 0.3(5) . . . . ?
C7A C8 C38 C37 56.4(6) . . . . ?
C7A C8 C40 C39 -94.4(4) . . . . ?
C3A C2 C37 C38 140.9(8) . . . . ?
C3A C2 C39 C40 169.2(5) . . . . ?
C3A C2 C1A N1 45.5(7) . . . . ?
C3A C2 C1A N3 167.3(8) . . . . ?
C10A N2 C25 C26 85.1(4) . . . . ?
C10A N2 C25 C30 -98.2(4) . . . . ?
C10A N2 C7A N3 -178.1(7) . . . . ?
C10A N2 C7A C8 60.6(6) . . . . ?
C32A C30 C29 C28 178.9(5) . . . . ?
