#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:15:28 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566539.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_1566539
loop_
_publ_author_name
'Duan, Shengzu'
'Zi, Yujin'
'Wang, Lingling'
'Cong, Jielun'
'Chen, Wen'
'Li, Minyan'
'Zhang, Hongbin'
'Yang, Xiaodong'
'Walsh, Patrick'
_publ_section_title
;
 α-Branched Amines through Radical Coupling with 2-Azaallyl Anions, Redox
 Active Esters and Alkenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00500J
_journal_year                    2022
_chemical_formula_moiety         'C37 H33 N'
_chemical_formula_sum            'C37 H33 N'
_chemical_formula_weight         491.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.844(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.402(5)
_cell_length_b                   9.1778(13)
_cell_length_c                   17.961(3)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      69.9807
_cell_measurement_theta_min      2.6769
_cell_volume                     5453.8(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25990
_diffrn_reflns_theta_full        70.42
_diffrn_reflns_theta_max         70.42
_diffrn_reflns_theta_min         2.67
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0963P)²+2.6066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                4182
_reflns_number_total             5178
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00500j2.cif
_cod_data_source_block           zhb_dsz4ak
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1566539
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C24 0.69132(9) 0.4884(4) 0.5478(2) 0.0447(8) Uani d U P D 0.667(4) A 1
H H24A 0.688073 0.397224 0.516725 0.054 Uiso calc U P R 0.667(4) A 1
H H24B 0.684292 0.465939 0.595215 0.054 Uiso calc U P R 0.667(4) A 1
C C25 0.73668(9) 0.5313(3) 0.5773(2) 0.0513(8) Uani d U P D 0.667(4) A 1
H H25A 0.740696 0.602273 0.538574 0.062 Uiso calc U P R 0.667(4) A 1
C C26 0.76263(10) 0.3961(4) 0.5796(3) 0.0649(11) Uani d U P D 0.667(4) A 1
H H26A 0.790944 0.425308 0.593673 0.097 Uiso calc U P R 0.667(4) A 1
H H26B 0.753239 0.349321 0.527138 0.097 Uiso calc U P R 0.667(4) A 1
H H26C 0.76026 0.327415 0.619503 0.097 Uiso calc U P R 0.667(4) A 1
C C27 0.75100(15) 0.6021(6) 0.6591(4) 0.0642(14) Uani d U P D 0.667(4) A 1
H H27A 0.779391 0.630758 0.673869 0.096 Uiso calc U P R 0.667(4) A 1
H H27B 0.748313 0.532601 0.698394 0.096 Uiso calc U P R 0.667(4) A 1
H H27C 0.73453 0.688479 0.657906 0.096 Uiso calc U P R 0.667(4) A 1
C C24A 0.70072(19) 0.5412(7) 0.5314(3) 0.0349(12) Uani d U P D 0.333(4) A 2
H H24C 0.695566 0.44096 0.509693 0.042 Uiso calc U P R 0.333(4) A 2
H H24D 0.724286 0.578929 0.519946 0.042 Uiso calc U P R 0.333(4) A 2
C C25A 0.71277(16) 0.5312(6) 0.6224(3) 0.0373(12) Uani d U P D 0.333(4) A 2
H H25B 0.687796 0.540653 0.635867 0.045 Uiso calc U P R 0.333(4) A 2
C C26A 0.7428(3) 0.6510(9) 0.6672(4) 0.0395(17) Uani d U P D 0.333(4) A 2
H H26D 0.748993 0.640485 0.724637 0.059 Uiso calc U P R 0.333(4) A 2
H H26E 0.730796 0.746968 0.649791 0.059 Uiso calc U P R 0.333(4) A 2
H H26F 0.767771 0.641598 0.655698 0.059 Uiso calc U P R 0.333(4) A 2
C C27A 0.73175(18) 0.3813(6) 0.6507(3) 0.0430(14) Uani d U P D 0.333(4) A 2
H H27D 0.741527 0.3774 0.709064 0.065 Uiso calc U P R 0.333(4) A 2
H H27E 0.754413 0.365688 0.632431 0.065 Uiso calc U P R 0.333(4) A 2
H H27F 0.7114 0.30515 0.628808 0.065 Uiso calc U P R 0.333(4) A 2
C C7 0.6601(2) 0.5992(5) 0.4965(4) 0.0394(11) Uani d U P D 0.634(5) A 1
C C8 0.66551(12) 0.7420(5) 0.5453(3) 0.0401(9) Uani d U P D 0.634(5) A 1
C C9 0.68926(13) 0.8542(5) 0.5346(3) 0.0446(9) Uani d U P D 0.634(5) A 1
H H9A 0.699704 0.847956 0.492805 0.054 Uiso calc U P R 0.634(5) A 1
C C10 0.69821(10) 0.9776(4) 0.5848(3) 0.0480(8) Uani d U P D 0.634(5) A 1
H H10A 0.714963 1.052716 0.577263 0.058 Uiso calc U P R 0.634(5) A 1
C C11 0.68270(12) 0.9891(4) 0.6446(3) 0.0483(9) Uani d U P D 0.634(5) A 1
H H11 0.688468 1.072566 0.678048 0.058 Uiso calc U P R 0.634(5) A 1
C C34 0.65023(9) 0.7562(4) 0.6073(2) 0.0433(8) Uani d U P D 0.634(5) A 1
H H34 0.633896 0.680798 0.616026 0.052 Uiso calc U P R 0.634(5) A 1
C C35 0.65857(10) 0.8785(4) 0.6560(2) 0.0480(8) Uani d U P D 0.634(5) A 1
H H35 0.647741 0.886476 0.697269 0.058 Uiso calc U P R 0.634(5) A 1
C C7A 0.6627(3) 0.6381(9) 0.4835(5) 0.0340(17) Uani d U P D 0.366(5) A 2
C C8A 0.6689(2) 0.7880(8) 0.5237(4) 0.0339(13) Uani d U P D 0.366(5) A 2
C C9A 0.6955(2) 0.8867(7) 0.5092(4) 0.0383(13) Uani d U P D 0.366(5) A 2
H H9AA 0.707039 0.863724 0.470283 0.046 Uiso calc U P R 0.366(5) A 2
C C10A 0.70563(18) 1.0179(7) 0.5505(4) 0.0428(13) Uani d U P D 0.366(5) A 2
H H10B 0.723337 1.084321 0.538805 0.051 Uiso calc U P R 0.366(5) A 2
C C11A 0.68957(17) 1.0514(7) 0.6092(4) 0.0447(14) Uani d U P D 0.366(5) A 2
H H11A 0.696723 1.139604 0.638577 0.054 Uiso calc U P R 0.366(5) A 2
C C34A 0.65274(16) 0.8246(7) 0.5816(3) 0.0404(12) Uani d U P D 0.366(5) A 2
H H34A 0.634327 0.759662 0.592113 0.048 Uiso calc U P R 0.366(5) A 2
C C35A 0.6630(2) 0.9538(8) 0.6242(4) 0.0452(13) Uani d U P D 0.366(5) A 2
H H35A 0.651784 0.975858 0.663693 0.054 Uiso calc U P R 0.366(5) A 2
N N1 0.58660(5) 0.64926(17) 0.44589(9) 0.0393(4) Uani d . . . 1.0 . .
C C1 0.51087(7) 0.5443(2) 0.65108(11) 0.0459(5) Uani d . . . 1.0 . .
H H1 0.498741 0.519753 0.688852 0.055 Uiso calc U . R 1.0 . .
C C2 0.54427(7) 0.4678(2) 0.65019(11) 0.0480(5) Uani d . . . 1.0 . .
H H29 0.554837 0.391169 0.687338 0.058 Uiso calc U . R 1.0 . .
C C3 0.56272(6) 0.5015(2) 0.59555(11) 0.0441(4) Uani d . . . 1.0 . .
H H4 0.585708 0.448142 0.595512 0.053 Uiso calc U . R 1.0 . .
C C4 0.54726(6) 0.61406(19) 0.54085(10) 0.0373(4) Uani d . . . 1.0 . .
C C5 0.55815(5) 0.67285(19) 0.47285(10) 0.0359(4) Uani d . . . 1.0 . .
C C6 0.61868(6) 0.5429(2) 0.48361(12) 0.0472(5) Uani d . . . 1.0 . .
H H5 0.617631 0.520558 0.537327 0.057 Uiso calc U . R 1.0 A 1
C C12 0.45994(6) 0.9663(2) 0.38041(11) 0.0439(4) Uani d . . . 1.0 . .
H H3 0.437297 1.029695 0.361522 0.053 Uiso calc U . R 1.0 . .
C C13 0.48678(6) 0.9584(2) 0.33971(11) 0.0430(4) Uani d . . . 1.0 . .
H H33 0.482327 1.017009 0.293751 0.052 Uiso calc U . R 1.0 . .
C C14 0.52015(6) 0.86563(19) 0.36555(11) 0.0386(4) Uani d . . . 1.0 . .
H H32 0.538302 0.859352 0.337424 0.046 Uiso calc U . R 1.0 . .
C C15 0.49929(5) 0.79207(18) 0.47459(10) 0.0361(4) Uani d . . . 1.0 . .
C C16 0.51267(5) 0.68917(19) 0.54169(10) 0.0373(4) Uani d . . . 1.0 . .
C C17 0.49479(6) 0.6567(2) 0.59731(11) 0.0421(4) Uani d . . . 1.0 . .
H H30 0.472054 0.710354 0.598486 0.05 Uiso calc U . R 1.0 . .
C C18 0.60991(6) 0.4021(2) 0.43649(12) 0.0426(4) Uani d . . . 1.0 . .
C C19 0.61704(7) 0.2673(3) 0.47520(13) 0.0533(5) Uani d . . . 1.0 . .
H H10 0.627283 0.264702 0.531777 0.064 Uiso calc U . R 1.0 . .
C C20 0.60955(7) 0.1375(2) 0.43321(15) 0.0547(6) Uani d . . . 1.0 . .
H H6 0.614408 0.04721 0.46091 0.066 Uiso calc U . R 1.0 . .
C C21 0.59505(6) 0.1395(2) 0.35125(14) 0.0493(5) Uani d . . . 1.0 . .
H H7 0.590531 0.05079 0.322167 0.059 Uiso calc U . R 1.0 . .
C C37 0.52613(5) 0.78284(17) 0.43332(10) 0.0338(4) Uani d . . . 1.0 . .
C C22 0.58705(6) 0.2723(2) 0.31113(12) 0.0432(4) Uani d . . . 1.0 . .
H H8 0.576398 0.273691 0.25455 0.052 Uiso calc U . R 1.0 . .
C C23 0.59447(5) 0.4025(2) 0.35304(11) 0.0398(4) Uani d . . . 1.0 . .
H H9 0.589064 0.492376 0.325018 0.048 Uiso calc U . R 1.0 . .
C C28 0.66217(6) 0.6335(2) 0.40775(15) 0.0521(5) Uani d . . . 1.0 . .
C C29 0.64020(6) 0.7466(2) 0.35866(16) 0.0555(6) Uani d . . . 1.0 . .
H H20 0.62696 0.81631 0.379948 0.067 Uiso calc U . R 1.0 . .
C C30 0.63732(7) 0.7592(3) 0.27967(16) 0.0578(6) Uani d . . . 1.0 . .
H H21 0.621888 0.83598 0.247619 0.069 Uiso calc U . R 1.0 . .
C C31 0.65695(7) 0.6599(3) 0.24728(17) 0.0619(6) Uani d . . . 1.0 . .
H H24 0.654946 0.668116 0.193284 0.074 Uiso calc U . R 1.0 . .
C C32 0.67942(7) 0.5490(3) 0.29493(17) 0.0630(7) Uani d . . . 1.0 . .
H H22 0.693237 0.481326 0.273727 0.076 Uiso calc U . R 1.0 . .
C C33 0.68188(6) 0.5362(3) 0.37344(16) 0.0578(6) Uani d . . . 1.0 . .
H H23 0.697386 0.459056 0.405015 0.069 Uiso calc U . R 1.0 . .
C C36 0.46567(6) 0.8830(2) 0.44824(11) 0.0408(4) Uani d . . . 1.0 . .
H H31 0.447217 0.888082 0.475727 0.049 Uiso calc U . R 1.0 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 C24 C25 . . 118.2(4) ?
C7 C24 H24A . . 107.8 ?
C25 C24 H24A . . 107.8 ?
C7 C24 H24B . . 107.8 ?
C25 C24 H24B . . 107.8 ?
H24A C24 H24B . . 107.1 ?
C27 C25 C26 . . 109.2(3) ?
C27 C25 C24 . . 112.8(3) ?
C26 C25 C24 . . 109.9(3) ?
C27 C25 H25A . . 108.3 ?
C26 C25 H25A . . 108.3 ?
C24 C25 H25A . . 108.3 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25A C24A C7A . . 118.1(5) ?
C25A C24A H24C . . 107.8 ?
C7A C24A H24C . . 107.8 ?
C25A C24A H24D . . 107.8 ?
C7A C24A H24D . . 107.8 ?
H24C C24A H24D . . 107.1 ?
C27A C25A C24A . . 109.2(4) ?
C27A C25A C26A . . 109.0(5) ?
C24A C25A C26A . . 113.0(5) ?
C27A C25A H25B . . 108.5 ?
C24A C25A H25B . . 108.5 ?
C26A C25A H25B . . 108.5 ?
C25A C26A H26D . . 109.5 ?
C25A C26A H26E . . 109.5 ?
H26D C26A H26E . . 109.5 ?
C25A C26A H26F . . 109.5 ?
H26D C26A H26F . . 109.5 ?
H26E C26A H26F . . 109.5 ?
C25A C27A H27D . . 109.5 ?
C25A C27A H27E . . 109.5 ?
H27D C27A H27E . . 109.5 ?
C25A C27A H27F . . 109.5 ?
H27D C27A H27F . . 109.5 ?
H27E C27A H27F . . 109.5 ?
C6 C7 C24 . . 108.7(3) ?
C6 C7 C8 . . 107.3(4) ?
C24 C7 C8 . . 107.5(4) ?
C6 C7 C28 . . 107.2(4) ?
C24 C7 C28 . . 115.7(4) ?
C8 C7 C28 . . 110.2(3) ?
C9 C8 C34 . . 117.7(3) ?
C9 C8 C7 . . 120.6(4) ?
C34 C8 C7 . . 121.4(4) ?
C8 C9 C10 . . 121.1(4) ?
C8 C9 H9A . . 119.4 ?
C10 C9 H9A . . 119.4 ?
C11 C10 C9 . . 120.0(4) ?
C11 C10 H10A . . 120.0 ?
C9 C10 H10A . . 120.0 ?
C10 C11 C35 . . 119.9(3) ?
C10 C11 H11 . . 120.1 ?
C35 C11 H11 . . 120.1 ?
C35 C34 C8 . . 121.2(4) ?
C35 C34 H34 . . 119.4 ?
C8 C34 H34 . . 119.4 ?
C34 C35 C11 . . 120.1(4) ?
C34 C35 H35 . . 120.0 ?
C11 C35 H35 . . 120.0 ?
C28 C7A C8A . . 116.8(6) ?
C28 C7A C24A . . 103.5(7) ?
C8A C7A C24A . . 107.2(6) ?
C28 C7A C6 . . 106.6(6) ?
C8A C7A C6 . . 114.6(7) ?
C24A C7A C6 . . 107.2(5) ?
C34A C8A C9A . . 117.8(6) ?
C34A C8A C7A . . 122.6(7) ?
C9A C8A C7A . . 119.1(6) ?
C10A C9A C8A . . 121.6(6) ?
C10A C9A H9AA . . 119.2 ?
C8A C9A H9AA . . 119.2 ?
C9A C10A C11A . . 119.7(7) ?
C9A C10A H10B . . 120.2 ?
C11A C10A H10B . . 120.2 ?
C35A C11A C10A . . 119.2(6) ?
C35A C11A H11A . . 120.4 ?
C10A C11A H11A . . 120.4 ?
C35A C34A C8A . . 121.3(6) ?
C35A C34A H34A . . 119.3 ?
C8A C34A H34A . . 119.3 ?
C34A C35A C11A . . 120.4(6) ?
C34A C35A H35A . . 119.8 ?
C11A C35A H35A . . 119.8 ?
C5 N1 C6 . . 121.41(16) ?
C2 C1 C17 . . 120.69(18) ?
C2 C1 H1 . . 119.7 ?
C17 C1 H1 . . 119.7 ?
C1 C2 C3 . . 120.91(18) ?
C1 C2 H29 . . 119.5 ?
C3 C2 H29 . . 119.5 ?
C2 C3 C4 . . 119.68(18) ?
C2 C3 H4 . . 120.2 ?
C4 C3 H4 . . 120.2 ?
C3 C4 C16 . . 118.60(17) ?
C3 C4 C5 . . 133.36(17) ?
C16 C4 C5 . . 107.91(15) ?
N1 C5 C37 . . 119.98(16) ?
N1 C5 C4 . . 135.11(17) ?
C37 C5 C4 . . 104.91(15) ?
N1 C6 C7 . . 113.4(3) ?
N1 C6 C18 . . 109.77(16) ?
C7 C6 C18 . . 112.1(3) ?
N1 C6 C7A . . 101.9(3) ?
C18 C6 C7A . . 114.9(3) ?
N1 C6 H5 . . 107.1 ?
C7 C6 H5 . . 107.1 ?
C18 C6 H5 . . 107.1 ?
C36 C12 C13 . . 121.17(18) ?
C36 C12 H3 . . 119.4 ?
C13 C12 H3 . . 119.4 ?
C12 C13 C14 . . 120.83(17) ?
C12 C13 H33 . . 119.6 ?
C14 C13 H33 . . 119.6 ?
C37 C14 C13 . . 118.27(17) ?
C37 C14 H32 . . 120.9 ?
C13 C14 H32 . . 120.9 ?
C36 C15 C37 . . 121.03(16) ?
C36 C15 C16 . . 130.63(16) ?
C37 C15 C16 . . 108.28(15) ?
C17 C16 C4 . . 121.44(17) ?
C17 C16 C15 . . 129.02(17) ?
C4 C16 C15 . . 109.44(15) ?
C1 C17 C16 . . 118.64(18) ?
C1 C17 H30 . . 120.7 ?
C16 C17 H30 . . 120.7 ?
C19 C18 C23 . . 117.86(19) ?
C19 C18 C6 . . 120.82(18) ?
C23 C18 C6 . . 121.32(17) ?
C20 C19 C18 . . 121.7(2) ?
C20 C19 H10 . . 119.2 ?
C18 C19 H10 . . 119.2 ?
C21 C20 C19 . . 119.81(19) ?
C21 C20 H6 . . 120.1 ?
C19 C20 H6 . . 120.1 ?
C20 C21 C22 . . 119.7(2) ?
C20 C21 H7 . . 120.1 ?
C22 C21 H7 . . 120.1 ?
C14 C37 C15 . . 120.77(16) ?
C14 C37 C5 . . 129.81(17) ?
C15 C37 C5 . . 109.40(15) ?
C23 C22 C21 . . 120.57(19) ?
C23 C22 H8 . . 119.7 ?
C21 C22 H8 . . 119.7 ?
C22 C23 C18 . . 120.35(17) ?
C22 C23 H9 . . 119.8 ?
C18 C23 H9 . . 119.8 ?
C7A C28 C33 . . 129.0(4) ?
C7A C28 C29 . . 114.5(4) ?
C33 C28 C29 . . 116.5(2) ?
C33 C28 C7 . . 120.1(3) ?
C29 C28 C7 . . 122.8(3) ?
C30 C29 C28 . . 121.7(2) ?
C30 C29 H20 . . 119.2 ?
C28 C29 H20 . . 119.2 ?
C29 C30 C31 . . 120.4(3) ?
C29 C30 H21 . . 119.8 ?
C31 C30 H21 . . 119.8 ?
C32 C31 C30 . . 119.0(3) ?
C32 C31 H24 . . 120.5 ?
C30 C31 H24 . . 120.5 ?
C31 C32 C33 . . 120.4(2) ?
C31 C32 H22 . . 119.8 ?
C33 C32 H22 . . 119.8 ?
C32 C33 C28 . . 122.1(3) ?
C32 C33 H23 . . 119.0 ?
C28 C33 H23 . . 119.0 ?
C12 C36 C15 . . 117.93(17) ?
C12 C36 H31 . . 121.0 ?
C15 C36 H31 . . 121.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C24 C7 . 1.543(7) ?
C24 C25 . 1.552(4) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C27 . 1.519(7) ?
C25 C26 . 1.535(4) ?
C25 H25A . 1.0 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C24A C25A . 1.539(7) ?
C24A C7A . 1.587(10) ?
C24A H24C . 0.99 ?
C24A H24D . 0.99 ?
C25A C27A . 1.536(7) ?
C25A C26A . 1.542(9) ?
C25A H25B . 1.0 ?
C26A H26D . 0.98 ?
C26A H26E . 0.98 ?
C26A H26F . 0.98 ?
C27A H27D . 0.98 ?
C27A H27E . 0.98 ?
C27A H27F . 0.98 ?
C7 C6 . 1.492(7) ?
C7 C8 . 1.551(5) ?
C7 C28 . 1.652(6) ?
C8 C9 . 1.385(5) ?
C8 C34 . 1.406(5) ?
C9 C10 . 1.412(5) ?
C9 H9A . 0.95 ?
C10 C11 . 1.372(6) ?
C10 H10A . 0.95 ?
C11 C35 . 1.389(6) ?
C11 H11 . 0.95 ?
C34 C35 . 1.388(4) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C7A C28 . 1.354(10) ?
C7A C8A . 1.533(9) ?
C7A C6 . 1.788(10) ?
C8A C34A . 1.395(8) ?
C8A C9A . 1.396(9) ?
C9A C10A . 1.392(8) ?
C9A H9AA . 0.95 ?
C10A C11A . 1.399(9) ?
C10A H10B . 0.95 ?
C11A C35A . 1.393(10) ?
C11A H11A . 0.95 ?
C34A C35A . 1.387(8) ?
C34A H34A . 0.95 ?
C35A H35A . 0.95 ?
N1 C5 . 1.282(2) ?
N1 C6 . 1.468(2) ?
C1 C2 . 1.380(3) ?
C1 C17 . 1.389(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.393(3) ?
C2 H29 . 0.95 ?
C3 C4 . 1.396(3) ?
C3 H4 . 0.95 ?
C4 C16 . 1.410(3) ?
C4 C5 . 1.506(3) ?
C5 C37 . 1.495(2) ?
C6 C18 . 1.515(3) ?
C6 H5 . 1.0 ?
C12 C36 . 1.390(3) ?
C12 C13 . 1.392(3) ?
C12 H3 . 0.95 ?
C13 C14 . 1.395(3) ?
C13 H33 . 0.95 ?
C14 C37 . 1.386(3) ?
C14 H32 . 0.95 ?
C15 C36 . 1.392(3) ?
C15 C37 . 1.400(3) ?
C15 C16 . 1.470(3) ?
C16 C17 . 1.392(3) ?
C17 H30 . 0.95 ?
C18 C19 . 1.397(3) ?
C18 C23 . 1.401(3) ?
C19 C20 . 1.384(3) ?
C19 H10 . 0.95 ?
C20 C21 . 1.376(3) ?
C20 H6 . 0.95 ?
C21 C22 . 1.392(3) ?
C21 H7 . 0.95 ?
C22 C23 . 1.386(3) ?
C22 H8 . 0.95 ?
C23 H9 . 0.95 ?
C28 C33 . 1.404(3) ?
C28 C29 . 1.404(4) ?
C29 C30 . 1.391(4) ?
C29 H20 . 0.95 ?
C30 C31 . 1.393(3) ?
C30 H21 . 0.95 ?
C31 C32 . 1.384(4) ?
C31 H24 . 0.95 ?
C32 C33 . 1.387(4) ?
C32 H22 . 0.95 ?
C33 H23 . 0.95 ?
C36 H31 . 0.95 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C24 C25 C27 . . . . 92.5(5) ?
C7 C24 C25 C26 . . . . -145.4(4) ?
C7A C24A C25A C27A . . . . 148.9(6) ?
C7A C24A C25A C26A . . . . -89.5(7) ?
C25 C24 C7 C6 . . . . -173.1(3) ?
C25 C24 C7 C8 . . . . -57.3(5) ?
C25 C24 C7 C28 . . . . 66.3(5) ?
C6 C7 C8 C9 . . . . -147.8(4) ?
C24 C7 C8 C9 . . . . 95.5(5) ?
C28 C7 C8 C9 . . . . -31.4(6) ?
C6 C7 C8 C34 . . . . 39.0(5) ?
C24 C7 C8 C34 . . . . -77.8(5) ?
C28 C7 C8 C34 . . . . 155.4(4) ?
C34 C8 C9 C10 . . . . 0.8(6) ?
C7 C8 C9 C10 . . . . -172.7(4) ?
C8 C9 C10 C11 . . . . -1.2(6) ?
C9 C10 C11 C35 . . . . 0.7(6) ?
C9 C8 C34 C35 . . . . 0.1(5) ?
C7 C8 C34 C35 . . . . 173.5(4) ?
C8 C34 C35 C11 . . . . -0.6(5) ?
C10 C11 C35 C34 . . . . 0.2(6) ?
C25A C24A C7A C28 . . . . 175.4(5) ?
C25A C24A C7A C8A . . . . 51.4(9) ?
C25A C24A C7A C6 . . . . -72.2(7) ?
C28 C7A C8A C34A . . . . 149.9(7) ?
C24A C7A C8A C34A . . . . -94.6(8) ?
C6 C7A C8A C34A . . . . 24.3(9) ?
C28 C7A C8A C9A . . . . -37.7(10) ?
C24A C7A C8A C9A . . . . 77.7(8) ?
C6 C7A C8A C9A . . . . -163.4(5) ?
C34A C8A C9A C10A . . . . -0.4(9) ?
C7A C8A C9A C10A . . . . -173.1(6) ?
C8A C9A C10A C11A . . . . 1.4(9) ?
C9A C10A C11A C35A . . . . -1.4(8) ?
C9A C8A C34A C35A . . . . -0.7(9) ?
C7A C8A C34A C35A . . . . 171.8(6) ?
C8A C34A C35A C11A . . . . 0.7(9) ?
C10A C11A C35A C34A . . . . 0.4(9) ?
C17 C1 C2 C3 . . . . 0.1(3) ?
C1 C2 C3 C4 . . . . 0.0(3) ?
C2 C3 C4 C16 . . . . -1.1(3) ?
C2 C3 C4 C5 . . . . -176.50(19) ?
C6 N1 C5 C37 . . . . 179.53(16) ?
C6 N1 C5 C4 . . . . -0.1(3) ?
C3 C4 C5 N1 . . . . -6.8(4) ?
C16 C4 C5 N1 . . . . 177.5(2) ?
C3 C4 C5 C37 . . . . 173.56(19) ?
C16 C4 C5 C37 . . . . -2.16(18) ?
C5 N1 C6 C7 . . . . -133.2(3) ?
C5 N1 C6 C18 . . . . 100.5(2) ?
C5 N1 C6 C7A . . . . -137.3(3) ?
C24 C7 C6 N1 . . . . 171.2(3) ?
C8 C7 C6 N1 . . . . 55.3(4) ?
C28 C7 C6 N1 . . . . -63.1(3) ?
C24 C7 C6 C18 . . . . -63.8(4) ?
C8 C7 C6 C18 . . . . -179.7(3) ?
C28 C7 C6 C18 . . . . 61.9(4) ?
C28 C7A C6 N1 . . . . -75.5(5) ?
C8A C7A C6 N1 . . . . 55.2(6) ?
C24A C7A C6 N1 . . . . 174.1(4) ?
C28 C7A C6 C18 . . . . 43.1(6) ?
C8A C7A C6 C18 . . . . 173.9(4) ?
C24A C7A C6 C18 . . . . -67.3(6) ?
C36 C12 C13 C14 . . . . 0.5(3) ?
C12 C13 C14 C37 . . . . -0.8(3) ?
C3 C4 C16 C17 . . . . 2.3(3) ?
C5 C4 C16 C17 . . . . 178.75(16) ?
C3 C4 C16 C15 . . . . -174.32(16) ?
C5 C4 C16 C15 . . . . 2.14(19) ?
C36 C15 C16 C17 . . . . -0.4(3) ?
C37 C15 C16 C17 . . . . -177.54(18) ?
C36 C15 C16 C4 . . . . 175.84(18) ?
C37 C15 C16 C4 . . . . -1.3(2) ?
C2 C1 C17 C16 . . . . 1.0(3) ?
C4 C16 C17 C1 . . . . -2.2(3) ?
C15 C16 C17 C1 . . . . 173.66(18) ?
N1 C6 C18 C19 . . . . -139.90(19) ?
C7 C6 C18 C19 . . . . 93.1(3) ?
C7A C6 C18 C19 . . . . 106.0(4) ?
N1 C6 C18 C23 . . . . 40.1(2) ?
C7 C6 C18 C23 . . . . -86.9(3) ?
C7A C6 C18 C23 . . . . -74.0(4) ?
C23 C18 C19 C20 . . . . 0.5(3) ?
C6 C18 C19 C20 . . . . -179.42(19) ?
C18 C19 C20 C21 . . . . 0.6(3) ?
C19 C20 C21 C22 . . . . -1.6(3) ?
C13 C14 C37 C15 . . . . 0.1(3) ?
C13 C14 C37 C5 . . . . 178.16(17) ?
C36 C15 C37 C14 . . . . 0.8(3) ?
C16 C15 C37 C14 . . . . 178.25(16) ?
C36 C15 C37 C5 . . . . -177.59(16) ?
C16 C15 C37 C5 . . . . -0.16(19) ?
N1 C5 C37 C14 . . . . 3.5(3) ?
C4 C5 C37 C14 . . . . -176.81(17) ?
N1 C5 C37 C15 . . . . -178.33(16) ?
C4 C5 C37 C15 . . . . 1.40(18) ?
C20 C21 C22 C23 . . . . 1.6(3) ?
C21 C22 C23 C18 . . . . -0.4(3) ?
C19 C18 C23 C22 . . . . -0.6(3) ?
C6 C18 C23 C22 . . . . 179.36(17) ?
C8A C7A C28 C33 . . . . 134.3(5) ?
C24A C7A C28 C33 . . . . 16.8(8) ?
C6 C7A C28 C33 . . . . -96.1(6) ?
C8A C7A C28 C29 . . . . -42.5(8) ?
C24A C7A C28 C29 . . . . -160.0(4) ?
C6 C7A C28 C29 . . . . 87.1(4) ?
C6 C7 C28 C33 . . . . -102.4(4) ?
C24 C7 C28 C33 . . . . 19.0(5) ?
C8 C7 C28 C33 . . . . 141.1(3) ?
C6 C7 C28 C29 . . . . 68.4(4) ?
C24 C7 C28 C29 . . . . -170.2(3) ?
C8 C7 C28 C29 . . . . -48.1(5) ?
C7A C28 C29 C30 . . . . 178.8(5) ?
C33 C28 C29 C30 . . . . 1.5(3) ?
C7 C28 C29 C30 . . . . -169.6(3) ?
C28 C29 C30 C31 . . . . -1.0(3) ?
C29 C30 C31 C32 . . . . -0.2(3) ?
C30 C31 C32 C33 . . . . 0.8(3) ?
C31 C32 C33 C28 . . . . -0.2(3) ?
C7A C28 C33 C32 . . . . -177.7(5) ?
C29 C28 C33 C32 . . . . -0.9(3) ?
C7 C28 C33 C32 . . . . 170.4(3) ?
C13 C12 C36 C15 . . . . 0.4(3) ?
C37 C15 C36 C12 . . . . -1.1(3) ?
C16 C15 C36 C12 . . . . -177.86(18) ?
