#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:53:25 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/84/7158404.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_7158404
loop_
_publ_author_name
'McCarney, Eoin P.'
'McCarthy, William J.'
'Lovitt, June I.'
'Gunnlaugsson, Thorfinnur'
_publ_section_title
;
 Macrocyclic vs. [2]catenane btp structures: influence of (aryl)
 substitution on the self templation of btp ligands in macrocyclic
 synthesis.
;
_journal_issue                   46
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              10189
_journal_page_last               10200
_journal_paper_doi               10.1039/d1ob02032c
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C29 H43 N7'
_chemical_formula_sum            'C29 H43 N7'
_chemical_formula_weight         489.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.58(2)
_cell_length_b                   16.258(19)
_cell_length_c                   10.196(11)
_cell_measurement_reflns_used    101
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      54.082
_cell_measurement_theta_min      35.708
_cell_volume                     2853(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 Kappa Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       APEX2
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3981
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        60.189
_diffrn_reflns_theta_max         60.189
_diffrn_reflns_theta_min         2.567
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.65
_diffrn_source_power             0.0290745
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           44.73
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8038.
The λ/2 correction factor is Not present.
;
_exptl.absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     931
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0904
_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)+(0.1357P)²+1.8089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.3128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1985
_reflns_number_total             3981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob02032c2.cif
_cod_data_source_block           13
_cod_depositor_comments
'Adding full bibliography for 7158403--7158405.cif.'
_cod_database_code               7158404
_shelx_shelxl_version_number     2016/4
_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   0.989
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Shared sites
{H30C, H30A}
2. Others
 Fixed Uiso: H3(0.154) H4(0.164) H5(0.148) H11(0.122) H12A(0.155) H12B(0.155)
 H13C(0.158) H13D(0.158) H13A(0.158) H13B(0.158) H14A(0.179) H14B(0.179)
 H15A(0.171) H15B(0.171) H16A(0.147) H16B(0.147) H17A(0.195) H17B(0.195)
 H18A(0.212) H18B(0.212) H19A(0.211) H19B(0.211) H20A(0.232) H20B(0.232)
 H23A(0.238) H23B(0.238) H24A(0.194) H24B(0.194) H25A(0.175) H25B(0.175)
 H26A(0.141) H26B(0.141) H27A(0.153) H27B(0.153) H28A(0.129) H28B(0.129)
 H29A(0.191) H29B(0.191) H30C(0.198) H30D(0.198) H30A(0.198) H30B(0.198)
 H31A(0.184) H31B(0.184) H36(0.132) H37A(0.122) H37B(0.122) H38A(0.147)
 H38B(0.147) H39A(0.176) H39B(0.176) H40A(0.161) H40B(0.161) H41A(0.178)
 H41B(0.178) H42A(0.169) H42B(0.169) H43A(0.172) H43B(0.172) H44A(0.275)
 H44(0.275) H45A(0.278) H45(0.278) H46A(0.247) H46B(0.247) H47A(0.226)
 H47B(0.226) H48A(0.22) H48B(0.22) H49A(0.182) H49B(0.182) H50A(0.157)
 H50B(0.157) H51A(0.159) H51B(0.159) H52A(0.137) H52B(0.137)
 Fixed X: H3(0.637985) H4(0.729171) H5(0.777007) H11(0.680034) H12A(0.736595)
 H12B(0.707186) H13C(0.863745) H13D(0.817506) H13A(0.866518) H13B(0.820563)
 H14A(0.854065) H14B(0.792545) H15A(0.887588) H15B(0.95159) H16A(0.88318)
 H16B(0.952392) H17A(1.035472) H17B(0.966233) H18A(1.056924) H18B(1.028074)
 H19A(0.917334) H19B(0.909032) H20A(1.02058) H20B(0.957372) H23A(0.815301)
 H23B(0.850676) H24A(0.775191) H24B(0.724037) H25A(0.753156) H25B(0.675538)
 H26A(0.642176) H26B(0.719304) H27A(0.672759) H27B(0.598671) H28A(0.630446)
 H28B(0.557338) H29A(0.510097) H29B(0.577175) H30C(0.440708) H30D(0.51024)
 H30A(0.439077) H30B(0.50706) H31A(0.393783) H31B(0.426389) H36(0.548438)
 H37A(0.815437) H37B(0.871843) H38A(0.907704) H38B(0.962024) H39A(1.0155)
 H39B(0.981948) H40A(0.90148) H40B(0.875883) H41A(1.011235) H41B(1.00277)
 H42A(0.889004) H42B(0.889006) H43A(1.009434) H43B(1.003354) H44A(0.895256)
 H44(0.905969) H45A(0.91329) H45(0.915188) H46A(0.872286) H46B(0.815179)
 H47A(0.801745) H47B(0.73869) H48A(0.773377) H48B(0.714095) H49A(0.694674)
 H49B(0.635444) H50A(0.667624) H50B(0.606498) H51A(0.592893) H51B(0.528498)
 H52A(0.575974) H52B(0.50696)
 Fixed Y: H3(0.043072) H4(-0.048835) H5(-0.035895) H11(0.183524)
 H12A(0.127491) H12B(0.20829) H13C(0.16548) H13D(0.240218) H13A(0.167241)
 H13B(0.236993) H14A(0.237866) H14B(0.299671) H15A(0.373163) H15B(0.306492)
 H16A(0.413252) H16B(0.350227) H17A(0.425923) H17B(0.488107) H18A(0.5409)
 H18B(0.470824) H19A(0.579363) H19B(0.527139) H20A(0.635495) H20B(0.686951)
 H23A(0.711618) H23B(0.802281) H24A(0.815064) H24B(0.813718) H25A(0.668868)
 H25B(0.722173) H26A(0.692807) H26B(0.638369) H27A(0.543611) H27B(0.60029)
 H28A(0.527054) H28B(0.582731) H29A(0.470394) H29B(0.418285) H30C(0.462977)
 H30D(0.411179) H30A(0.461195) H30B(0.409786) H31A(0.33797) H31B(0.347102)
 H36(0.24784) H37A(0.305762) H37B(0.234034) H38A(0.347489) H38B(0.270333)
 H39A(0.383399) H39B(0.324467) H40A(0.467821) H40B(0.411503) H41A(0.514328)
 H41B(0.44507) H42A(0.571115) H42B(0.506411) H43A(0.566022) H43B(0.634107)
 H44A(0.619317) H44(0.609219) H45A(0.746379) H45(0.75453) H46A(0.807758)
 H46B(0.815734) H47A(0.704431) H47B(0.770121) H48A(0.619092) H48B(0.686562)
 H49A(0.60493) H49B(0.672464) H50A(0.518405) H50B(0.585517) H51A(0.511703)
 H51B(0.569007) H52A(0.410952) H52B(0.467222)
 Fixed Z: H3(0.104383) H4(0.215633) H5(0.450073) H11(0.663017) H12A(1.004838)
 H12B(0.919825) H13C(1.026125) H13D(1.074497) H13A(1.015242) H13B(1.079075)
 H14A(0.817448) H14B(0.857167) H15A(0.992887) H15B(0.97899) H16A(0.766913)
 H16B(0.762183) H17A(0.930801) H17B(0.939623) H18A(0.811188) H18B(0.701907)
 H19A(0.773062) H19B(0.638668) H20A(0.624286) H20B(0.68236) H23A(0.316353)
 H23B(0.34364) H24A(0.520079) H24B(0.370604) H25A(0.533674) H25B(0.522183)
 H26A(0.288659) H26B(0.301705) H27A(0.439318) H27B(0.442706) H28A(0.209143)
 H28B(0.212744) H29A(0.322456) H29B(0.282583) H30C(0.107516) H30D(0.068591)
 H30A(0.106901) H30B(0.064806) H31A(0.092959) H31B(0.25089) H36(0.353887)
 H37A(0.860789) H37B(0.829003) H38A(1.04895) H38B(1.034433) H39A(0.950641)
 H39B(0.827127) H40A(0.887626) H40B(0.75674) H41A(0.817029) H41B(0.702541)
 H42A(0.702489) H42B(0.58377) H43A(0.548236) H43B(0.660242) H44A(0.406171)
 H44(0.415029) H45A(0.580935) H45(0.571613) H46A(0.347601) H46B(0.450435)
 H47A(0.232099) H47B(0.25724) H48A(0.403339) H48B(0.439359) H49A(0.184518)
 H49B(0.220379) H50A(0.360179) H50B(0.391531) H51A(0.131432) H51B(0.177408)
 H52A(0.301342) H52B(0.33632)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N1 N 0.6592(3) 0.1220(3) 0.4010(5) 0.1002(13) Uani 1 1 d . . . . .
C2 C 0.6324(4) 0.1134(4) 0.2672(7) 0.1112(19) Uani 1 1 d . . . . .
C3 C 0.6578(4) 0.0492(4) 0.1978(7) 0.128(2) Uani 1 1 d . . . . .
H3 H 0.637985 0.043072 0.104383 0.154 Uiso 1 1 calc R U . . .
C4 C 0.7113(5) -0.0055(4) 0.2640(10) 0.136(2) Uani 1 1 d . . . . .
H4 H 0.729171 -0.048835 0.215633 0.164 Uiso 1 1 calc R U . . .
C5 C 0.7401(4) 0.0018(4) 0.4024(8) 0.123(2) Uani 1 1 d . . . . .
H5 H 0.777007 -0.035895 0.450073 0.148 Uiso 1 1 calc R U . . .
C6 C 0.7115(4) 0.0675(3) 0.4659(7) 0.1041(17) Uani 1 1 d . . . . .
C7 C 0.7364(3) 0.0796(3) 0.6099(7) 0.1021(17) Uani 1 1 d . . . . .
N8 N 0.7873(3) 0.0286(3) 0.6901(7) 0.1279(17) Uani 1 1 d . . . . .
N9 N 0.7960(3) 0.0539(4) 0.8150(7) 0.1281(17) Uani 1 1 d . . . . .
N10 N 0.7515(3) 0.1227(3) 0.8151(5) 0.1132(15) Uani 1 1 d . . . . .
C11 C 0.7147(3) 0.1391(3) 0.6908(6) 0.1017(16) Uani 1 1 d . . . . .
H11 H 0.680034 0.183524 0.663017 0.122 Uiso 1 1 calc R U . . .
C12 C 0.7491(4) 0.1666(4) 0.9379(6) 0.129(2) Uani 1 1 d . . . . .
H12A H 0.736595 0.127491 1.004838 0.155 Uiso 1 1 calc R U . . .
H12B H 0.707186 0.208290 0.919825 0.155 Uiso 1 1 calc R U . . .
C13 C 0.8242(4) 0.2084(4) 0.9949(6) 0.132(2) Uani 1 1 d D . . . .
H13C H 0.863745 0.165480 1.026125 0.158 Uiso 0.574(11) 1 calc R U P A 2
H13D H 0.817506 0.240218 1.074497 0.158 Uiso 0.574(11) 1 calc R U P A 2
H13A H 0.866518 0.167241 1.015242 0.158 Uiso 0.426(11) 1 calc R U P A 1
H13B H 0.820563 0.236993 1.079075 0.158 Uiso 0.426(11) 1 calc R U P A 1
C14 C 0.8416(19) 0.2700(12) 0.8928(18) 0.149(15) Uani 0.426(11) 1 d D . P A 1
H14A H 0.854065 0.237866 0.817448 0.179 Uiso 0.426(11) 1 calc R U P A 1
H14B H 0.792545 0.299671 0.857167 0.179 Uiso 0.426(11) 1 calc R U P A 1
C15 C 0.9046(13) 0.3348(17) 0.929(2) 0.142(11) Uani 0.426(11) 1 d D . P A 1
H15A H 0.887588 0.373163 0.992887 0.171 Uiso 0.426(11) 1 calc R U P A 1
H15B H 0.951590 0.306492 0.978990 0.171 Uiso 0.426(11) 1 calc R U P A 1
C16 C 0.9296(12) 0.3866(12) 0.8218(18) 0.123(6) Uani 0.426(11) 1 d D U P A 1
H16A H 0.883180 0.413252 0.766913 0.147 Uiso 0.426(11) 1 calc R U P A 1
H16B H 0.952392 0.350227 0.762183 0.147 Uiso 0.426(11) 1 calc R U P A 1
C17 C 0.9885(12) 0.4526(11) 0.878(2) 0.162(7) Uani 0.426(11) 1 d D U P A 1
H17A H 1.035472 0.425923 0.930801 0.195 Uiso 0.426(11) 1 calc R U P A 1
H17B H 0.966233 0.488107 0.939623 0.195 Uiso 0.426(11) 1 calc R U P A 1
C18 C 1.0120(15) 0.5063(17) 0.770(3) 0.177(8) Uani 0.426(11) 1 d D U P A 1
H18A H 1.056924 0.540900 0.811188 0.212 Uiso 0.426(11) 1 calc R U P A 1
H18B H 1.028074 0.470824 0.701907 0.212 Uiso 0.426(11) 1 calc R U P A 1
C19 C 0.9455(18) 0.5612(15) 0.703(3) 0.176(8) Uani 0.426(11) 1 d D U P A 1
H19A H 0.917334 0.579363 0.773062 0.211 Uiso 0.426(11) 1 calc R U P A 1
H19B H 0.909032 0.527139 0.638668 0.211 Uiso 0.426(11) 1 calc R U P A 1
C20 C 0.9650(14) 0.6376(16) 0.6296(17) 0.193(8) Uani 0.426(11) 1 d D U P A 1
H20A H 1.020580 0.635495 0.624286 0.232 Uiso 0.426(11) 1 calc R U P A 1
H20B H 0.957372 0.686951 0.682360 0.232 Uiso 0.426(11) 1 calc R U P A 1
C23 C 0.8303(9) 0.7545(13) 0.3858(17) 0.199(7) Uani 0.561(9) 1 d D U P B 1
H23A H 0.815301 0.711618 0.316353 0.238 Uiso 0.561(9) 1 calc R U P B 1
H23B H 0.850676 0.802281 0.343640 0.238 Uiso 0.561(9) 1 calc R U P B 1
C24 C 0.7590(7) 0.7806(7) 0.4391(17) 0.162(5) Uani 0.561(9) 1 d D U P B 1
H24A H 0.775191 0.815064 0.520079 0.194 Uiso 0.561(9) 1 calc R U P B 1
H24B H 0.724037 0.813718 0.370604 0.194 Uiso 0.561(9) 1 calc R U P B 1
C25 C 0.7162(7) 0.7049(6) 0.4735(13) 0.146(4) Uani 0.561(9) 1 d D U P B 1
H25A H 0.753156 0.668868 0.533674 0.175 Uiso 0.561(9) 1 calc R U P B 1
H25B H 0.675538 0.722173 0.522183 0.175 Uiso 0.561(9) 1 calc R U P B 1
C26 C 0.6787(7) 0.6567(7) 0.3496(13) 0.117(4) Uani 0.561(9) 1 d D U P B 1
H26A H 0.642176 0.692807 0.288659 0.141 Uiso 0.561(9) 1 calc R U P B 1
H26B H 0.719304 0.638369 0.301705 0.141 Uiso 0.561(9) 1 calc R U P B 1
C27 C 0.6353(8) 0.5825(7) 0.3864(13) 0.127(4) Uani 0.561(9) 1 d D U P B 1
H27A H 0.672759 0.543611 0.439318 0.153 Uiso 0.561(9) 1 calc R U P B 1
H27B H 0.598671 0.600290 0.442706 0.153 Uiso 0.561(9) 1 calc R U P B 1
C28 C 0.5909(10) 0.5396(9) 0.2629(13) 0.108(4) Uani 0.561(9) 1 d D U P B 1
H28A H 0.630446 0.527054 0.209143 0.129 Uiso 0.561(9) 1 calc R U P B 1
H28B H 0.557338 0.582731 0.212744 0.129 Uiso 0.561(9) 1 calc R U P B 1
C29 C 0.5395(13) 0.4627(13) 0.2503(16) 0.159(7) Uani 0.561(9) 1 d D U P B 1
H29A H 0.510097 0.470394 0.322456 0.191 Uiso 0.561(9) 1 calc R U P B 1
H29B H 0.577175 0.418285 0.282583 0.191 Uiso 0.561(9) 1 calc R U P B 1
C30 C 0.4804(4) 0.4204(5) 0.1397(6) 0.165(3) Uani 1 1 d D U . . .
H30C H 0.440708 0.462977 0.107516 0.198 Uiso 0.439(9) 1 calc R U P B 2
H30D H 0.510240 0.411179 0.068591 0.198 Uiso 0.439(9) 1 calc R U P B 2
H30A H 0.439077 0.461195 0.106901 0.198 Uiso 0.561(9) 1 calc R U P B 1
H30B H 0.507060 0.409786 0.064806 0.198 Uiso 0.561(9) 1 calc R U P B 1
C31 C 0.4416(4) 0.3444(6) 0.1627(7) 0.153(3) Uani 1 1 d . . . . .
H31A H 0.393783 0.337970 0.092959 0.184 Uiso 1 1 calc R U . . .
H31B H 0.426389 0.347102 0.250890 0.184 Uiso 1 1 calc R U . . .
N32 N 0.4925(3) 0.2731(4) 0.1597(5) 0.1348(19) Uani 1 1 d . . . . .
N33 N 0.4970(4) 0.2363(5) 0.0464(5) 0.168(3) Uani 1 1 d . . . . .
N34 N 0.5479(4) 0.1760(4) 0.0681(5) 0.145(2) Uani 1 1 d . . . . .
C35 C 0.5752(4) 0.1746(4) 0.2039(6) 0.1107(17) Uani 1 1 d . . . . .
C36 C 0.5406(3) 0.2350(4) 0.2612(6) 0.1098(17) Uani 1 1 d . . . . .
H36 H 0.548438 0.247840 0.353887 0.132 Uiso 1 1 calc R U . . .
C37 C 0.8559(11) 0.2658(9) 0.9017(15) 0.102(7) Uani 0.574(11) 1 d D . P A 2
H37A H 0.815437 0.305762 0.860789 0.122 Uiso 0.574(11) 1 calc R U P A 2
H37B H 0.871843 0.234034 0.829003 0.122 Uiso 0.574(11) 1 calc R U P A 2
C38 C 0.9254(8) 0.3108(11) 0.9836(17) 0.123(6) Uani 0.574(11) 1 d D . P A 2
H38A H 0.907704 0.347489 1.048950 0.147 Uiso 0.574(11) 1 calc R U P A 2
H38B H 0.962024 0.270333 1.034433 0.147 Uiso 0.574(11) 1 calc R U P A 2
C39 C 0.9670(9) 0.3614(8) 0.8948(16) 0.146(5) Uani 0.574(11) 1 d D U P A 2
H39A H 1.015500 0.383399 0.950641 0.176 Uiso 0.574(11) 1 calc R U P A 2
H39B H 0.981948 0.324467 0.827127 0.176 Uiso 0.574(11) 1 calc R U P A 2
C40 C 0.9210(8) 0.4325(8) 0.8226(16) 0.134(5) Uani 0.574(11) 1 d D U P A 2
H40A H 0.901480 0.467821 0.887626 0.161 Uiso 0.574(11) 1 calc R U P A 2
H40B H 0.875883 0.411503 0.756740 0.161 Uiso 0.574(11) 1 calc R U P A 2
C41 C 0.9735(10) 0.4822(11) 0.7513(15) 0.148(5) Uani 0.574(11) 1 d D U P A 2
H41A H 1.011235 0.514328 0.817029 0.178 Uiso 0.574(11) 1 calc R U P A 2
H41B H 1.002770 0.445070 0.702541 0.178 Uiso 0.574(11) 1 calc R U P A 2
C42 C 0.9227(10) 0.5390(10) 0.6547(17) 0.141(5) Uani 0.574(11) 1 d D U P A 2
H42A H 0.889004 0.571115 0.702489 0.169 Uiso 0.574(11) 1 calc R U P A 2
H42B H 0.889006 0.506411 0.583770 0.169 Uiso 0.574(11) 1 calc R U P A 2
C43 C 0.9730(8) 0.5973(8) 0.5916(14) 0.143(5) Uani 0.574(11) 1 d D U P A 2
H43A H 1.009434 0.566022 0.548236 0.172 Uiso 0.574(11) 1 calc R U P A 2
H43B H 1.003354 0.634107 0.660242 0.172 Uiso 0.574(11) 1 calc R U P A 2
C44 C 0.9162(6) 0.6469(8) 0.4877(12) 0.229(5) Uani 1 1 d D U . . .
H44A H 0.895256 0.619317 0.406171 0.275 Uiso 0.574(11) 1 calc R U P A 2
H44 H 0.905969 0.609219 0.415029 0.275 Uiso 0.426(11) 1 calc R U P A 1
C45 C 0.8932(6) 0.7212(7) 0.4969(14) 0.232(5) Uani 1 1 d D U . . .
H45A H 0.913290 0.746379 0.580935 0.278 Uiso 0.439(9) 1 calc R U P B 2
H45 H 0.915188 0.754530 0.571613 0.278 Uiso 0.561(9) 1 calc R U P B 1
C46 C 0.8404(14) 0.7760(14) 0.399(2) 0.206(10) Uani 0.439(9) 1 d D U P B 2
H46A H 0.872286 0.807758 0.347601 0.247 Uiso 0.439(9) 1 calc R U P B 2
H46B H 0.815179 0.815734 0.450435 0.247 Uiso 0.439(9) 1 calc R U P B 2
C47 C 0.7778(13) 0.7299(12) 0.302(2) 0.189(7) Uani 0.439(9) 1 d D U P B 2
H47A H 0.801745 0.704431 0.232099 0.226 Uiso 0.439(9) 1 calc R U P B 2
H47B H 0.738690 0.770121 0.257240 0.226 Uiso 0.439(9) 1 calc R U P B 2
C48 C 0.7363(11) 0.6631(12) 0.3658(19) 0.184(7) Uani 0.439(9) 1 d D U P B 2
H48A H 0.773377 0.619092 0.403339 0.220 Uiso 0.439(9) 1 calc R U P B 2
H48B H 0.714095 0.686562 0.439359 0.220 Uiso 0.439(9) 1 calc R U P B 2
C49 C 0.6724(9) 0.6284(10) 0.2580(17) 0.152(6) Uani 0.439(9) 1 d D U P B 2
H49A H 0.694674 0.604930 0.184518 0.182 Uiso 0.439(9) 1 calc R U P B 2
H49B H 0.635444 0.672464 0.220379 0.182 Uiso 0.439(9) 1 calc R U P B 2
C50 C 0.6308(10) 0.5620(11) 0.3204(15) 0.131(6) Uani 0.439(9) 1 d D U P B 2
H50A H 0.667624 0.518405 0.360179 0.157 Uiso 0.439(9) 1 calc R U P B 2
H50B H 0.606498 0.585517 0.391531 0.157 Uiso 0.439(9) 1 calc R U P B 2
C51 C 0.5695(11) 0.5276(11) 0.2082(16) 0.132(6) Uani 0.439(9) 1 d D U P B 2
H51A H 0.592893 0.511703 0.131432 0.159 Uiso 0.439(9) 1 calc R U P B 2
H51B H 0.528498 0.569007 0.177408 0.159 Uiso 0.439(9) 1 calc R U P B 2
C52 C 0.5353(16) 0.4519(15) 0.2655(12) 0.114(6) Uani 0.439(9) 1 d D U P B 2
H52A H 0.575974 0.410952 0.301342 0.137 Uiso 0.439(9) 1 calc R U P B 2
H52B H 0.506960 0.467222 0.336320 0.137 Uiso 0.439(9) 1 calc R U P B 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C2 119.3(5) . . ?
C15a C14a C13 121.9(17) . . ?
C16a C15a C14 120.9(15) . . ?
C15a C14a H14A 106.9 . . ?
H14Aa C14a H14B 106.7 . . ?
C15a C14a H14B 106.9 . . ?
C16a C15a H15A 107.1 . . ?
C14a C15a H15A 107.1 . . ?
C16a C15a H15B 107.1 . . ?
H15Aa C15a H15B 106.8 . . ?
C14a C15a H15B 107.1 . . ?
C15a C16a H16A 108.9 . . ?
C17a C16a H16A 108.9 . . ?
H16Aa C16a H16B 107.7 . . ?
C17a C16a H16B 108.9 . . ?
N1 C2 C3 120.6(7) . . ?
N1 C2 C35 116.1(5) . . ?
C3 C2 C35 123.3(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 122.0 . . ?
C6 C5 C4 116.1(7) . . ?
C6 C5 H5 122.0 . . ?
N1 C6 C5 123.3(6) . . ?
N1 C6 C7 116.2(5) . . ?
C5 C6 C7 120.5(7) . . ?
N8 C7 C6 123.3(6) . . ?
N8 C7 C11 107.2(6) . . ?
C11 C7 C6 129.5(6) . . ?
N9 N8 C7 108.9(5) . . ?
N8 N9 N10 107.6(5) . . ?
N9 N10 C12 121.5(6) . . ?
C11 N10 N9 109.4(5) . . ?
C11 N10 C12 129.1(5) . . ?
C7 C11 H11 126.6 . . ?
N10 C11 C7 106.9(5) . . ?
N10 C11 H11 126.6 . . ?
N10 C12 H12A 109.1 . . ?
N10 C12 H12B 109.1 . . ?
N10 C12 C13 112.4(5) . . ?
C15a C16a H16B 108.9 . . ?
C19a C18a C17 111.3(18) . . ?
C15a C16a C17 113.3(18) . . ?
C16a C17a H17A 108.9 . . ?
C18a C17a H17A 108.9 . . ?
C16a C17a H17B 108.9 . . ?
H17Aa C17a H17B 107.7 . . ?
C18a C17a H17B 108.9 . . ?
C16a C17a C18 113.4(17) . . ?
C19a C18a H18A 109.4 . . ?
C17a C18a H18A 109.4 . . ?
H18Aa C18a H18B 108.0 . . ?
C17a C18a H18B 109.4 . . ?
C19a C18a H18B 109.4 . . ?
C18a C19a H19A 107.8 . . ?
C20a C19a H19A 107.8 . . ?
C20a C19a H19B 107.8 . . ?
C18a C19a H19B 107.8 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13C 108.2 . . ?
C12 C13 H13D 108.2 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C12 C13 C14 108.6(12) . . ?
C12 C13 C37 116.4(8) . . ?
C31 C30 C29 122.3(9) . . ?
C31 C30 H30C 109.0 . . ?
C31 C30 H30D 109.0 . . ?
C31 C30 H30A 106.8 . . ?
C31 C30 H30B 106.8 . . ?
C31 C30 C52 112.8(7) . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 N32 111.1(6) . . ?
H31A C31 H31B 108.0 . . ?
N32 C31 H31A 109.4 . . ?
N32 C31 H31B 109.4 . . ?
N33 N32 C31 121.5(6) . . ?
N33 N32 C36 108.9(6) . . ?
C36 N32 C31 129.5(5) . . ?
N34 N33 N32 110.6(6) . . ?
N33 N34 C35 105.6(5) . . ?
N34 C35 C2 121.5(6) . . ?
C36 C35 C2 129.2(6) . . ?
C36 C35 N34 109.3(6) . . ?
N32 C36 C35 105.6(5) . . ?
N32 C36 H36 127.2 . . ?
C35 C36 H36 127.2 . . ?
C45 C44 C20 98.5(16) . . ?
C45 C44 C43 128.1(13) . . ?
C45 C44 H44A 116.0 . . ?
C45 C44 H44 130.8 . . ?
C44 C45 C23 118.3(14) . . ?
C44 C45 H45A 114.0 . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 132.0(16) . . ?
H19Aa C19a H19B 107.1 . . ?
C18a C19a C20 118(2) . . ?
C19a C20a H20A 108.8 . . ?
C19a C20a H20B 108.8 . . ?
H20Aa C20a H20B 107.6 . . ?
C25a C24a C23 109.8(12) . . ?
C24a C23a H23A 109.4 . . ?
C24a C23a H23B 109.4 . . ?
H23Aa C23a H23B 108.0 . . ?
C26a C25a C24 112.2(10) . . ?
C25a C24a H24A 109.7 . . ?
C23a C24a H24A 109.7 . . ?
C25a C24a H24B 109.7 . . ?
H24Aa C24a H24B 108.2 . . ?
C23a C24a H24B 109.7 . . ?
C27a C26a C25 111.1(9) . . ?
C24a C25a H25A 109.2 . . ?
C26a C25a H25A 109.2 . . ?
H25Aa C25a H25B 107.9 . . ?
C24a C25a H25B 109.2 . . ?
C26a C25a H25B 109.2 . . ?
C28a C27a C26 111.3(11) . . ?
C25a C26a H26A 109.4 . . ?
C27a C26a H26A 109.4 . . ?
C25a C26a H26B 109.4 . . ?
C27a C26a H26B 109.4 . . ?
H26Aa C26a H26B 108.0 . . ?
C28a C27a H27A 109.4 . . ?
C26a C27a H27A 109.4 . . ?
C26a C27a H27B 109.4 . . ?
H27Aa C27a H27B 108.0 . . ?
C28a C27a H27B 109.4 . . ?
C29a C28a H28A 104.8 . . ?
C27a C28a H28A 104.8 . . ?
C27a C28a H28B 104.8 . . ?
C29a C28a H28B 104.8 . . ?
H28Aa C28a H28B 105.8 . . ?
C27a C28a C29 130.0(10) . . ?
C28a C29a H29A 102.9 . . ?
H29Aa C29a H29B 105.1 . . ?
C28a C29a H29B 102.9 . . ?
C28a C29a C30 136.8(14) . . ?
C39b C38b C37 111.4(11) . . ?
C38b C37b H37A 110.1 . . ?
H37Ab C37b H37B 108.4 . . ?
C38b C37b H37B 110.1 . . ?
C40b C39b C38 115.4(12) . . ?
C37b C38b H38A 109.4 . . ?
C39b C38b H38A 109.4 . . ?
H38Ab C38b H38B 108.0 . . ?
C39b C38b H38B 109.4 . . ?
C37b C38b H38B 109.4 . . ?
C38b C39b H39A 108.4 . . ?
C40b C39b H39A 108.4 . . ?
C38b C39b H39B 108.4 . . ?
H39Ab C39b H39B 107.5 . . ?
C40b C39b H39B 108.4 . . ?
C42b C41b C40 107.6(13) . . ?
C41b C40b H40A 109.9 . . ?
C39b C40b H40A 109.9 . . ?
C41b C40b H40B 109.9 . . ?
H40Ab C40b H40B 108.3 . . ?
C39b C40b H40B 109.9 . . ?
C39b C40b C41 108.8(12) . . ?
C40b C41b H41A 110.2 . . ?
C42b C41b H41A 110.2 . . ?
C42b C41b H41B 110.2 . . ?
H41Ab C41b H41B 108.5 . . ?
C40b C41b H41B 110.2 . . ?
C43b C42b H42A 109.7 . . ?
C41b C42b H42A 109.7 . . ?
C43b C42b H42B 109.7 . . ?
H42Ab C42b H42B 108.2 . . ?
C41b C42b H42B 109.7 . . ?
C41b C42b C43 109.9(12) . . ?
C42b C43b H43A 110.6 . . ?
C42b C43b H43B 110.6 . . ?
H43Ab C43b H43B 108.8 . . ?
C19a C20a C44 114.0(17) . . ?
C42b C43b C44 105.5(11) . . ?
C47b C46b H46A 108.8 . . ?
H46Ab C46b H46B 107.6 . . ?
C47b C46b H46B 108.8 . . ?
C49b C48b C47 107.7(14) . . ?
C48b C47b H47A 108.6 . . ?
C46b C47b H47A 108.6 . . ?
C46b C47b H47B 108.6 . . ?
C48b C47b H47B 108.6 . . ?
H47Ab C47b H47B 107.6 . . ?
C46b C47b C48 114.7(19) . . ?
C49b C48b H48A 110.2 . . ?
C47b C48b H48A 110.2 . . ?
C49b C48b H48B 110.2 . . ?
H48Ab C48b H48B 108.5 . . ?
C47b C48b H48B 110.2 . . ?
C51b C50b C49 106.1(8) . . ?
C48b C49b H49A 110.1 . . ?
C50b C49b H49A 110.1 . . ?
C48b C49b H49B 110.1 . . ?
C50b C49b H49B 110.1 . . ?
H49Ab C49b H49B 108.4 . . ?
C48b C49b C50 108.1(12) . . ?
C49b C50b H50A 110.5 . . ?
C51b C50b H50A 110.5 . . ?
H50Ab C50b H50B 108.7 . . ?
C51b C50b H50B 110.5 . . ?
C49b C50b H50B 110.5 . . ?
C50b C51b H51A 110.4 . . ?
C52b C51b H51A 110.4 . . ?
C52b C51b H51B 110.4 . . ?
H51Ab C51b H51B 108.6 . . ?
C50b C51b H51B 110.4 . . ?
C50b C51b C52 106.5(8) . . ?
C51b C52b H52A 111.7 . . ?
C51b C52b H52B 111.7 . . ?
H52Ab C52b H52B 109.5 . . ?
C37b C13 H13C 108.2 . . ?
C37b C13 H13D 108.2 . . ?
H13Cb C13 H13D 107.3 . . ?
C14a C13 H13A 110.0 . . ?
C14a C13 H13B 110.0 . . ?
H13Aa C13 H13B 108.4 . . ?
C52b C30 H30C 109.0 . . ?
H30Cb C30 H30D 107.8 . . ?
C52b C30 H30D 109.0 . . ?
C29a C30 H30A 106.8 . . ?
H30Aa C30 H30B 106.6 . . ?
C29a C30 H30B 106.8 . . ?
C43b C44 H44A 116.0 . . ?
C20a C44 H44 130.8 . . ?
C46b C45 H45A 114.0 . . ?
C23a C45 H45 120.8 . . ?
C13 C14a H14A 106.9 . . ?
C13 C14a H14B 106.9 . . ?
C13 C37b H37A 110.1 . . ?
C13 C37b H37B 110.1 . . ?
C13 C37b C38 108.0(10) . . ?
C30 C29a H29A 102.9 . . ?
C30 C29a H29B 102.9 . . ?
C30 C52b C51 100.3(7) . . ?
C30 C52b H52A 111.7 . . ?
C30 C52b H52B 111.7 . . ?
C44 C20a H20A 108.8 . . ?
C44 C20a H20B 108.8 . . ?
C44 C43b H43A 110.6 . . ?
C44 C43b H43B 110.6 . . ?
C45 C23a H23A 109.4 . . ?
C45 C23a H23B 109.4 . . ?
C45 C23a C24 111.2(13) . . ?
C45 C46b H46A 108.8 . . ?
C45 C46b H46B 108.8 . . ?
C45 C46b C47 114.0(17) . . ?
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
N1 C2 1.356(7) . ?
N1 C6 1.347(7) . ?
C14a H14A 0.9900 . ?
C14a H14B 0.9900 . ?
C14a C15 1.518(8) . ?
C15a H15A 0.9900 . ?
C15a H15B 0.9900 . ?
C15a C16 1.517(8) . ?
C16a H16A 0.9900 . ?
C16a H16B 0.9900 . ?
C16a C17 1.519(8) . ?
C17a H17A 0.9900 . ?
C17a H17B 0.9900 . ?
C17a C18 1.525(8) . ?
C18a H18A 0.9900 . ?
C18a H18B 0.9900 . ?
C18a C19 1.516(8) . ?
C19a H19A 0.9900 . ?
C19a H19B 0.9900 . ?
C19a C20 1.529(8) . ?
C20a H20A 0.9900 . ?
C20a H20B 0.9900 . ?
C23a H23A 0.9900 . ?
C23a H23B 0.9900 . ?
C23a C24 1.526(8) . ?
C24a H24A 0.9900 . ?
C24a H24B 0.9900 . ?
C24a C25 1.521(7) . ?
C25a H25A 0.9900 . ?
C25a H25B 0.9900 . ?
C25a C26 1.518(8) . ?
C26a H26A 0.9900 . ?
C26a H26B 0.9900 . ?
C26a C27 1.514(7) . ?
C27a H27A 0.9900 . ?
C27a H27B 0.9900 . ?
C27a C28 1.510(7) . ?
C28a H28A 0.9900 . ?
C28a H28B 0.9900 . ?
C28a C29 1.532(7) . ?
C29a H29A 0.9900 . ?
C29a H29B 0.9900 . ?
C29a C30 1.532(7) . ?
C37b H37A 0.9900 . ?
C37b H37B 0.9900 . ?
C37b C38 1.520(8) . ?
C38b H38A 0.9900 . ?
C38b H38B 0.9900 . ?
C38b C39 1.518(8) . ?
C39b H39A 0.9900 . ?
C39b H39B 0.9900 . ?
C39b C40 1.513(8) . ?
C40b H40A 0.9900 . ?
C40b H40B 0.9900 . ?
C40b C41 1.518(8) . ?
C41b H41A 0.9900 . ?
C41b H41B 0.9900 . ?
C41b C42 1.504(8) . ?
C42b H42A 0.9900 . ?
C42b H42B 0.9900 . ?
C42b C43 1.525(8) . ?
C43b H43A 0.9900 . ?
C43b H43B 0.9900 . ?
C20a C44 1.532(8) . ?
C43b C44 1.530(8) . ?
C23a C45 1.512(8) . ?
C46b H46A 0.9900 . ?
C46b H46B 0.9900 . ?
C46b C47 1.521(8) . ?
C47b H47A 0.9900 . ?
C47b H47B 0.9900 . ?
C47b C48 1.527(8) . ?
C48b H48A 0.9900 . ?
C48b H48B 0.9900 . ?
C48b C49 1.512(8) . ?
C49b H49A 0.9900 . ?
C49b H49B 0.9900 . ?
C49b C50 1.515(8) . ?
C50b H50A 0.9900 . ?
C50b H50B 0.9900 . ?
C50b C51 1.509(8) . ?
C51b H51A 0.9900 . ?
C51b H51B 0.9900 . ?
C51b C52 1.537(7) . ?
C52b H52A 0.9900 . ?
C52b H52B 0.9900 . ?
C2 C3 1.385(8) . ?
C2 C35 1.468(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(8) . ?
C6 C7 1.457(8) . ?
C7 N8 1.362(7) . ?
C7 C11 1.375(7) . ?
N8 N9 1.317(7) . ?
N9 N10 1.365(6) . ?
N10 C11 1.327(6) . ?
N10 C12 1.450(7) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.493(8) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.521(8) . ?
C13 C37 1.517(7) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.452(9) . ?
C30 C52 1.528(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N32 1.469(8) . ?
N32 N33 1.317(7) . ?
N32 C36 1.347(7) . ?
N33 N34 1.316(8) . ?
N34 C35 1.369(7) . ?
C35 C36 1.349(7) . ?
C36 H36 0.9500 . ?
C44 H44A 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.283(14) . ?
C45 H45A 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.505(8) . ?
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
C14a C15a C16a C17a 175(2) . . . . ?
C48b C49b C50b C51b -178.2(18) . . . . ?
C40b C41b C42b C43b 173.6(13) . . . . ?
C15a C16a C17a C18a -178(2) . . . . ?
C38b C39b C40b C41b 173.7(14) . . . . ?
C16a C17a C18a C19a 69(3) . . . . ?
C47b C48b C49b C50b -179.9(18) . . . . ?
C17a C18a C19a C20a 160(2) . . . . ?
C37b C38b C39b C40b 66(2) . . . . ?
C49b C50b C51b C52b 172(2) . . . . ?
C39b C40b C41b C42b 166.5(14) . . . . ?
C23a C24a C25a C26a -68.5(15) . . . . ?
C46b C47b C48b C49b 175.7(19) . . . . ?
C24a C25a C26a C27a -179.0(10) . . . . ?
C25a C26a C27a C28a 173.9(12) . . . . ?
C26a C27a C28a C29a 180(2) . . . . ?
C50b C51b C52b C30 -175.6(19) . . . . ?
C27a C28a C29a C30 167(2) . . . . ?
C41b C42b C43b C44 175.5(12) . . . . ?
C18a C19a C20a C44 130(3) . . . . ?
C28a C29a C30 C31 179(2) . . . . ?
C42b C43b C44 C45 103.1(15) . . . . ?
C19a C20a C44 C45 129(2) . . . . ?
C24a C23a C45 C44 120.0(15) . . . . ?
N1 C2 C3 C4 -1.1(8) . . . . ?
N1 C2 C35 N34 175.4(5) . . . . ?
N1 C2 C35 C36 -5.8(8) . . . . ?
N1 C6 C7 N8 178.3(4) . . . . ?
N1 C6 C7 C11 -0.4(7) . . . . ?
C20a C44 C45 C23a -169.5(14) . . . . ?
C43b C44 C45 C46b 177.3(18) . . . . ?
C2 N1 C6 C5 0.1(7) . . . . ?
C2 N1 C6 C7 -178.7(4) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C2 C35 C36 N32 -179.3(5) . . . . ?
C3 C2 C35 N34 -5.6(8) . . . . ?
C3 C2 C35 C36 173.2(5) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C4 C5 C6 N1 -0.1(7) . . . . ?
C4 C5 C6 C7 178.7(5) . . . . ?
C5 C6 C7 N8 -0.6(7) . . . . ?
C5 C6 C7 C11 -179.2(5) . . . . ?
C6 N1 C2 C3 0.5(7) . . . . ?
C6 N1 C2 C35 179.5(4) . . . . ?
C6 C7 N8 N9 -177.8(5) . . . . ?
C6 C7 C11 N10 178.2(5) . . . . ?
C7 N8 N9 N10 -1.1(6) . . . . ?
N8 C7 C11 N10 -0.6(5) . . . . ?
N8 N9 N10 C11 0.7(6) . . . . ?
N8 N9 N10 C12 -179.0(5) . . . . ?
N9 N10 C11 C7 -0.1(5) . . . . ?
N9 N10 C12 C13 68.5(7) . . . . ?
C11 C7 N8 N9 1.1(6) . . . . ?
N10 C12 C13 C37b 54.1(11) . . . . ?
N10 C12 C13 C14a 60.4(12) . . . . ?
C29a C30 C31 N32 -79.3(15) . . . . ?
C52b C30 C31 N32 -80.6(16) . . . . ?
C11 N10 C12 C13 -111.2(6) . . . . ?
C12 N10 C11 C7 179.7(5) . . . . ?
C12 C13 C37b C38b 172.0(11) . . . . ?
C12 C13 C14a C15a 167(2) . . . . ?
C13 C37b C38b C39b 172.6(13) . . . . ?
C13 C14a C15a C16a 170(2) . . . . ?
C30 C31 N32 N33 -85.7(8) . . . . ?
C30 C31 N32 C36 93.5(7) . . . . ?
C31 C30 C52b C51b 177.0(15) . . . . ?
C31 N32 N33 N34 178.0(6) . . . . ?
C31 N32 C36 C35 -178.3(6) . . . . ?
N32 N33 N34 C35 1.2(8) . . . . ?
N33 N32 C36 C35 1.0(7) . . . . ?
N33 N34 C35 C2 178.5(5) . . . . ?
N33 N34 C35 C36 -0.5(7) . . . . ?
N34 C35 C36 N32 -0.3(6) . . . . ?
C35 C2 C3 C4 180.0(5) . . . . ?
C36 N32 N33 N34 -1.4(8) . . . . ?
C44 C45 C46b C47b 30(3) . . . . ?
C45 C23a C24a C25a -72.5(19) . . . . ?
C45 C46b C47b C48b 45(3) . . . . ?
