#------------------------------------------------------------------------------
#$Date: 2021-08-22 01:12:57 +0300 (Sun, 22 Aug 2021) $
#$Revision: 268163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564384.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_1564384
loop_
_publ_author_name
'Chaudhri, Nivedita'
'Guberman-Pfeffer, Matthew J.'
'Li, Ruoshi'
'Zeller, Matthias'
'Brückner, Christian'
_publ_section_title
;
 β-Trioxopyrrocorphins: Pyrrocorphins of graded aromaticity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03403K
_journal_year                    2021
_chemical_absolute_configuration ukn
_chemical_formula_moiety         'C36 H46 N4 O3, 0.323(C H4 O)'
_chemical_formula_sum            'C36.32 H47.29 N4 O3.32'
_chemical_formula_weight         593.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0171(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2252(4)
_cell_length_b                   12.1333(4)
_cell_length_c                   22.9886(8)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.9748
_cell_measurement_theta_min      3.6429
_cell_volume                     3409.9(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36871
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.933
_diffrn_reflns_theta_min         1.922
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       flake
_exptl_crystal_F_000             1279.3
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 5161 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.46(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         13171
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0463
_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)+(0.0686P)²+0.1612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                12382
_reflns_number_total             13171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03403k2.cif
_cod_data_source_block           8-O2-7-18
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               1564384
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
O1 O -0.0860(10) 0.3202(11) 0.3397(8) 0.143(5) Uani 0.646(8) 1 d . U P A 1
H1D H -0.038025 0.284147 0.357628 0.172 Uiso 0.646(8) 1 calc DR U P A 1
C1 C -0.0458(16) 0.3552(16) 0.2903(11) 0.126(5) Uani 0.646(8) 1 d . U P A 1
H1A H -0.058381 0.299732 0.260082 0.151 Uiso 0.646(8) 1 calc R U P A 1
H1B H 0.032975 0.367881 0.294624 0.151 Uiso 0.646(8) 1 calc R U P A 1
H1C H -0.081807 0.424281 0.279306 0.151 Uiso 0.646(8) 1 calc R U P A 1
O1A O 0.9120(3) 0.0860(2) 0.63259(18) 0.0409(8) Uani 1 1 d . . . . .
O2A O 0.4953(3) -0.0201(2) 0.64512(17) 0.0399(9) Uani 1 1 d . . . . .
O3A O 0.1807(2) 0.5330(2) 0.61918(17) 0.0387(8) Uani 1 1 d . . . . .
N1A N 0.7563(2) 0.3295(3) 0.62537(15) 0.0234(6) Uani 1 1 d . . . . .
N2A N 0.5154(3) 0.2642(3) 0.62681(17) 0.0257(7) Uani 1 1 d . . . . .
H2A H 0.551008 0.326633 0.622336 0.031 Uiso 1 1 calc R U . . .
N3A N 0.4656(3) 0.5027(3) 0.62131(17) 0.0265(7) Uani 1 1 d . . . . .
N4A N 0.7014(3) 0.5638(3) 0.62069(16) 0.0234(7) Uani 1 1 d . . . . .
H4A H 0.664970 0.502109 0.626084 0.028 Uiso 1 1 calc R U . . .
C1A C 0.8594(3) 0.3720(3) 0.62308(18) 0.0241(8) Uani 1 1 d . . . . .
C2A C 0.9473(3) 0.2841(3) 0.6257(2) 0.0265(8) Uani 1 1 d . . . . .
C3A C 0.8793(3) 0.1812(3) 0.6302(2) 0.0284(9) Uani 1 1 d . . . . .
C4A C 0.7644(3) 0.2188(3) 0.6307(2) 0.0266(9) Uani 1 1 d . . . . .
C5A C 0.6768(4) 0.1436(4) 0.6355(2) 0.0293(9) Uani 1 1 d . . . . .
H5A H 0.696779 0.068483 0.640314 0.035 Uiso 1 1 calc R U . . .
C6A C 0.5683(4) 0.1644(4) 0.6341(2) 0.0293(10) Uani 1 1 d . . . . .
C7A C 0.4826(4) 0.0797(4) 0.6386(2) 0.0293(10) Uani 1 1 d . . . . .
C8A C 0.3718(4) 0.1391(4) 0.6347(2) 0.0296(9) Uani 1 1 d . . . . .
C9A C 0.4046(4) 0.2589(3) 0.6271(2) 0.0299(9) Uani 1 1 d . . . . .
C10A C 0.3353(3) 0.3469(4) 0.62325(19) 0.0302(9) Uani 1 1 d . . . . .
H10A H 0.259334 0.330473 0.621633 0.036 Uiso 1 1 calc R U . . .
C11A C 0.3640(3) 0.4590(4) 0.62143(19) 0.0278(8) Uani 1 1 d . . . . .
C12A C 0.2790(4) 0.5466(4) 0.6230(2) 0.0318(9) Uani 1 1 d . . . . .
C13A C 0.3396(4) 0.6554(4) 0.6311(2) 0.0333(10) Uani 1 1 d . . . . .
C14A C 0.4576(3) 0.6149(3) 0.6234(2) 0.0275(8) Uani 1 1 d . . . . .
C15A C 0.5432(4) 0.6888(4) 0.6199(2) 0.0294(9) Uani 1 1 d . . . . .
H15A H 0.523899 0.764641 0.620735 0.035 Uiso 1 1 calc R U . . .
C16A C 0.6548(3) 0.6657(3) 0.61521(19) 0.0252(8) Uani 1 1 d . . . . .
C17A C 0.7430(4) 0.7426(3) 0.60691(19) 0.0276(9) Uani 1 1 d . . . . .
C18A C 0.8389(3) 0.6854(3) 0.6084(2) 0.0285(9) Uani 1 1 d D U . . .
C19A C 0.8135(3) 0.5714(3) 0.61658(19) 0.0259(8) Uani 1 1 d . . . . .
C20A C 0.8846(3) 0.4815(3) 0.61882(19) 0.0253(8) Uani 1 1 d . . . . .
H20A H 0.960351 0.498639 0.617166 0.030 Uiso 1 1 calc R U . . .
C21A C 1.0174(4) 0.2816(4) 0.5700(2) 0.0319(9) Uani 1 1 d . . . . .
H21A H 1.062894 0.349021 0.568943 0.038 Uiso 1 1 calc R U . . .
H21B H 1.067558 0.217647 0.572286 0.038 Uiso 1 1 calc R U . . .
C22A C 0.9534(4) 0.2741(4) 0.5136(2) 0.0383(10) Uani 1 1 d . . . . .
H22A H 1.004216 0.274107 0.480694 0.057 Uiso 1 1 calc R U . . .
H22B H 0.904058 0.337505 0.510502 0.057 Uiso 1 1 calc R U . . .
H22C H 0.910469 0.205873 0.513294 0.057 Uiso 1 1 calc R U . . .
C23A C 1.0212(4) 0.2951(4) 0.6801(2) 0.0347(10) Uani 1 1 d . . . . .
H23A H 1.071616 0.231287 0.681420 0.042 Uiso 1 1 calc R U . . .
H23B H 1.066149 0.362498 0.676162 0.042 Uiso 1 1 calc R U . . .
C24A C 0.9592(5) 0.3006(5) 0.7370(2) 0.0480(13) Uani 1 1 d . . . . .
H24A H 0.913646 0.367049 0.737556 0.072 Uiso 1 1 calc R U . . .
H24B H 1.011284 0.303126 0.769380 0.072 Uiso 1 1 calc R U . . .
H24C H 0.912655 0.235304 0.740838 0.072 Uiso 1 1 calc R U . . .
C25A C 0.3051(4) 0.0928(4) 0.5842(3) 0.0421(11) Uani 1 1 d . . . . .
H25A H 0.239989 0.139975 0.578344 0.051 Uiso 1 1 calc R U . . .
H25B H 0.278957 0.018285 0.594935 0.051 Uiso 1 1 calc R U . . .
C26A C 0.3686(5) 0.0847(5) 0.5255(3) 0.0527(13) Uani 1 1 d . . . . .
H26A H 0.318343 0.061672 0.494617 0.079 Uiso 1 1 calc R U . . .
H26B H 0.427612 0.030510 0.529262 0.079 Uiso 1 1 calc R U . . .
H26C H 0.399688 0.156851 0.515874 0.079 Uiso 1 1 calc R U . . .
C27A C 0.3092(4) 0.1204(4) 0.6929(2) 0.0390(11) Uani 1 1 d . . . . .
H27A H 0.236022 0.154847 0.689740 0.047 Uiso 1 1 calc R U . . .
H27B H 0.298183 0.040199 0.698367 0.047 Uiso 1 1 calc R U . . .
C28A C 0.3659(6) 0.1660(5) 0.7462(3) 0.0571(15) Uani 1 1 d . . . . .
H28A H 0.441020 0.138004 0.747821 0.086 Uiso 1 1 calc R U . . .
H28B H 0.326252 0.142786 0.781191 0.086 Uiso 1 1 calc R U . . .
H28C H 0.367080 0.246626 0.744171 0.086 Uiso 1 1 calc R U . . .
C29A C 0.3031(4) 0.7451(4) 0.5902(2) 0.0373(10) Uani 1 1 d . . . . .
H29A H 0.343548 0.813469 0.599697 0.045 Uiso 1 1 calc R U . . .
H29B H 0.224409 0.759635 0.596827 0.045 Uiso 1 1 calc R U . . .
C30A C 0.3202(5) 0.7190(5) 0.5258(2) 0.0462(12) Uani 1 1 d . . . . .
H30A H 0.291742 0.779735 0.502134 0.069 Uiso 1 1 calc R U . . .
H30B H 0.281305 0.650880 0.515919 0.069 Uiso 1 1 calc R U . . .
H30C H 0.398462 0.709578 0.518090 0.069 Uiso 1 1 calc R U . . .
C31A C 0.3196(4) 0.6930(5) 0.6963(2) 0.0470(12) Uani 1 1 d . . . . .
H31A H 0.361821 0.761318 0.703325 0.056 Uiso 1 1 calc R U . . .
H31B H 0.241138 0.711292 0.700874 0.056 Uiso 1 1 calc R U . . .
C32A C 0.3503(7) 0.6098(7) 0.7422(3) 0.0680(19) Uani 1 1 d . . . . .
H32A H 0.318799 0.537961 0.732204 0.102 Uiso 1 1 calc R U . . .
H32B H 0.321885 0.633823 0.779990 0.102 Uiso 1 1 calc R U . . .
H32C H 0.430110 0.603517 0.744260 0.102 Uiso 1 1 calc R U . . .
C33A C 0.7285(4) 0.8627(3) 0.5938(2) 0.0354(10) Uani 1 1 d . . . . .
H33A H 0.792545 0.903984 0.608683 0.042 Uiso 1 1 calc R U . . .
H33B H 0.662717 0.890301 0.614240 0.042 Uiso 1 1 calc R U . . .
C34A C 0.7164(6) 0.8841(5) 0.5286(3) 0.0634(18) Uani 1 1 d . . . . .
H34A H 0.777012 0.849042 0.507709 0.095 Uiso 1 1 calc R U . . .
H34B H 0.717513 0.963667 0.521295 0.095 Uiso 1 1 calc R U . . .
H34C H 0.646883 0.853274 0.514917 0.095 Uiso 1 1 calc R U . . .
C35A C 0.9526(11) 0.7337(19) 0.6060(7) 0.041(3) Uani 0.646(8) 1 d D U P A 1
H35A H 0.955229 0.789389 0.574588 0.049 Uiso 0.646(8) 1 calc R U P A 1
H35B H 1.004839 0.674359 0.595803 0.049 Uiso 0.646(8) 1 calc R U P A 1
C36A C 0.9897(8) 0.7870(9) 0.6622(5) 0.068(3) Uani 0.646(8) 1 d D U P A 1
H36A H 1.059935 0.824031 0.655931 0.102 Uiso 0.646(8) 1 calc R U P A 1
H36B H 0.997983 0.730432 0.692256 0.102 Uiso 0.646(8) 1 calc R U P A 1
H36C H 0.935023 0.841169 0.674665 0.102 Uiso 0.646(8) 1 calc R U P A 1
C35C C 0.952(2) 0.728(4) 0.5946(13) 0.043(4) Uani 0.354(8) 1 d D U P A 2
H35E H 1.004261 0.698850 0.623433 0.052 Uiso 0.354(8) 1 calc R U P A 2
H35F H 0.951695 0.809794 0.598238 0.052 Uiso 0.354(8) 1 calc R U P A 2
C36C C 0.9906(12) 0.6964(14) 0.5323(8) 0.054(3) Uani 0.354(8) 1 d D U P A 2
H36G H 0.943763 0.732488 0.503402 0.081 Uiso 0.354(8) 1 calc R U P A 2
H36H H 0.985859 0.616247 0.527512 0.081 Uiso 0.354(8) 1 calc R U P A 2
H36I H 1.066459 0.720168 0.526797 0.081 Uiso 0.354(8) 1 calc R U P A 2
O1B O 0.0939(3) 1.1887(3) 0.37607(18) 0.0395(8) Uani 1 1 d . . . . .
O2B O 0.5100(3) 1.2885(3) 0.35540(19) 0.0469(9) Uani 1 1 d . . . . .
O3B O 0.8202(3) 0.7312(3) 0.37480(19) 0.0497(9) Uani 1 1 d . . . . .
N1B N 0.2453(3) 0.9420(3) 0.37761(16) 0.0257(7) Uani 1 1 d . . . . .
N2B N 0.4880(3) 1.0047(3) 0.37220(19) 0.0309(8) Uani 1 1 d . . . . .
H2B H 0.451391 0.942738 0.376597 0.037 Uiso 1 1 calc R U . . .
N3B N 0.5358(3) 0.7632(3) 0.37945(18) 0.0325(8) Uani 1 1 d . . . . .
N4B N 0.2991(3) 0.7081(3) 0.38309(16) 0.0240(7) Uani 1 1 d . . . . .
H4B H 0.336325 0.769517 0.378219 0.029 Uiso 1 1 calc R U . . .
C1B C 0.1425(3) 0.9019(3) 0.3813(2) 0.0261(8) Uani 1 1 d . . . . .
C2B C 0.0550(4) 0.9915(4) 0.3806(2) 0.0290(9) Uani 1 1 d . . . . .
C3B C 0.1273(4) 1.0926(4) 0.3774(2) 0.0318(9) Uani 1 1 d . . . . .
C4B C 0.2402(4) 1.0539(4) 0.3740(2) 0.0292(9) Uani 1 1 d . . . . .
C5B C 0.3266(4) 1.1272(3) 0.3679(2) 0.0307(10) Uani 1 1 d . . . . .
H5B H 0.306775 1.202619 0.364202 0.037 Uiso 1 1 calc R U . . .
C6B C 0.4374(4) 1.1055(4) 0.3666(2) 0.0314(10) Uani 1 1 d . . . . .
C7B C 0.5245(4) 1.1878(4) 0.3603(3) 0.0413(12) Uani 1 1 d . . . . .
C8B C 0.6324(4) 1.1282(5) 0.3621(3) 0.0444(13) Uani 1 1 d . . . . .
C9B C 0.5990(3) 1.0086(4) 0.3704(2) 0.0352(10) Uani 1 1 d . . . . .
C10B C 0.6671(3) 0.9191(4) 0.3728(2) 0.0349(10) Uani 1 1 d . . . . .
H10B H 0.743333 0.934242 0.372511 0.042 Uiso 1 1 calc R U . . .
C11B C 0.6371(4) 0.8070(4) 0.3757(2) 0.0352(10) Uani 1 1 d . . . . .
C12B C 0.7218(4) 0.7185(4) 0.3749(2) 0.0363(10) Uani 1 1 d . . . . .
C13B C 0.6578(4) 0.6099(4) 0.3719(3) 0.0394(12) Uani 1 1 d . . . . .
C14B C 0.5429(3) 0.6501(4) 0.3791(2) 0.0299(9) Uani 1 1 d . . . . .
C15B C 0.4556(4) 0.5797(4) 0.3839(2) 0.0290(9) Uani 1 1 d . . . . .
H15B H 0.473226 0.503437 0.385191 0.035 Uiso 1 1 calc R U . . .
C16B C 0.3438(4) 0.6049(3) 0.38715(18) 0.0266(9) Uani 1 1 d . . . . .
C17B C 0.2551(4) 0.5289(3) 0.39552(19) 0.0274(9) Uani 1 1 d . . . . .
C18B C 0.1588(3) 0.5890(3) 0.39647(19) 0.0272(9) Uani 1 1 d D . . . .
C19B C 0.1874(3) 0.7013(3) 0.38776(19) 0.0253(8) Uani 1 1 d . . . . .
C20B C 0.1159(3) 0.7911(3) 0.3855(2) 0.0277(9) Uani 1 1 d . . . . .
H20B H 0.040072 0.774190 0.386889 0.033 Uiso 1 1 calc R U . . .
C21B C -0.0170(4) 0.9846(4) 0.3257(2) 0.0369(11) Uani 1 1 d . . . . .
H21C H -0.060362 0.915744 0.327447 0.044 Uiso 1 1 calc R U . . .
H21D H -0.069065 1.047066 0.326024 0.044 Uiso 1 1 calc R U . . .
C22B C 0.0452(5) 0.9866(4) 0.2689(2) 0.0448(12) Uani 1 1 d . . . . .
H22D H -0.006355 0.979928 0.236468 0.067 Uiso 1 1 calc R U . . .
H22E H 0.096854 0.924849 0.267927 0.067 Uiso 1 1 calc R U . . .
H22F H 0.085335 1.056162 0.265631 0.067 Uiso 1 1 calc R U . . .
C23B C -0.0147(4) 0.9915(4) 0.4363(2) 0.0367(10) Uani 1 1 d . . . . .
H23C H -0.063546 1.056579 0.435532 0.044 Uiso 1 1 calc R U . . .
H23D H -0.061532 0.924968 0.436230 0.044 Uiso 1 1 calc R U . . .
C24B C 0.0502(5) 0.9936(5) 0.4925(2) 0.0416(11) Uani 1 1 d . . . . .
H24D H 0.097044 0.928199 0.494597 0.062 Uiso 1 1 calc R U . . .
H24E H -0.000273 0.993871 0.525669 0.062 Uiso 1 1 calc R U . . .
H24F H 0.095645 1.060076 0.493696 0.062 Uiso 1 1 calc R U . . .
C25B C 0.6911(5) 1.1484(5) 0.3047(3) 0.0585(16) Uani 1 1 d . . . . .
H25C H 0.704370 1.228492 0.300767 0.070 Uiso 1 1 calc R U . . .
H25D H 0.763276 1.111576 0.306336 0.070 Uiso 1 1 calc R U . . .
C26B C 0.6361(8) 1.1117(7) 0.2547(4) 0.078(2) Uani 1 1 d . . . . .
H26D H 0.563508 1.145788 0.252884 0.094 Uiso 1 1 calc R U . . .
H26E H 0.628344 1.031368 0.256103 0.094 Uiso 1 1 calc R U . . .
H26F H 0.678140 1.132402 0.220038 0.094 Uiso 1 1 calc R U . . .
C27B C 0.7018(4) 1.1762(5) 0.4137(3) 0.0558(16) Uani 1 1 d . . . . .
H27C H 0.767562 1.129691 0.419156 0.067 Uiso 1 1 calc R U . . .
H27D H 0.726917 1.251148 0.403091 0.067 Uiso 1 1 calc R U . . .
C28B C 0.6406(6) 1.1825(6) 0.4707(3) 0.0647(17) Uani 1 1 d . . . . .
H28D H 0.573996 1.226376 0.465477 0.097 Uiso 1 1 calc R U . . .
H28E H 0.687110 1.217080 0.500189 0.097 Uiso 1 1 calc R U . . .
H28F H 0.620804 1.107930 0.483327 0.097 Uiso 1 1 calc R U . . .
C29B C 0.6735(5) 0.5586(6) 0.3090(3) 0.0573(15) Uani 1 1 d . . . . .
H29C H 0.752316 0.543051 0.303480 0.069 Uiso 1 1 calc R U . . .
H29D H 0.634632 0.487061 0.307856 0.069 Uiso 1 1 calc R U . . .
C30B C 0.6363(6) 0.6241(7) 0.2599(3) 0.073(2) Uani 1 1 d . . . . .
H30D H 0.652323 0.584882 0.223613 0.110 Uiso 1 1 calc R U . . .
H30E H 0.674295 0.695224 0.259920 0.110 Uiso 1 1 calc R U . . .
H30F H 0.557324 0.636313 0.263057 0.110 Uiso 1 1 calc R U . . .
C31B C 0.6946(4) 0.5236(5) 0.4153(2) 0.0455(12) Uani 1 1 d . . . . .
H31C H 0.651973 0.455252 0.408833 0.055 Uiso 1 1 calc R U . . .
H31D H 0.772598 0.506240 0.408168 0.055 Uiso 1 1 calc R U . . .
C32B C 0.6810(6) 0.5592(6) 0.4777(3) 0.0610(16) Uani 1 1 d . . . . .
H32D H 0.728873 0.622297 0.485500 0.092 Uiso 1 1 calc R U . . .
H32E H 0.700510 0.498153 0.503533 0.092 Uiso 1 1 calc R U . . .
H32F H 0.604728 0.580505 0.484482 0.092 Uiso 1 1 calc R U . . .
C33B C 0.2688(4) 0.4091(4) 0.4076(2) 0.0336(10) Uani 1 1 d . . . . .
H33C H 0.333693 0.381770 0.386250 0.040 Uiso 1 1 calc R U . . .
H33D H 0.204029 0.369085 0.392681 0.040 Uiso 1 1 calc R U . . .
C34B C 0.2826(6) 0.3837(4) 0.4719(3) 0.0556(15) Uani 1 1 d . . . . .
H34D H 0.282201 0.303688 0.477686 0.083 Uiso 1 1 calc R U . . .
H34E H 0.222194 0.416870 0.493778 0.083 Uiso 1 1 calc R U . . .
H34F H 0.352167 0.414146 0.485631 0.083 Uiso 1 1 calc R U . . .
C35B C 0.0450(10) 0.5506(14) 0.4110(6) 0.037(2) Uani 0.646(8) 1 d D U P A 1
H35C H 0.041028 0.469853 0.405065 0.044 Uiso 0.646(8) 1 calc R U P A 1
H35D H -0.007087 0.585433 0.383662 0.044 Uiso 0.646(8) 1 calc R U P A 1
C36B C 0.0094(6) 0.5769(6) 0.4733(3) 0.0388(17) Uani 0.646(8) 1 d D U P A 1
H36D H 0.013178 0.656664 0.479687 0.058 Uiso 0.646(8) 1 calc R U P A 1
H36E H 0.058114 0.539397 0.500774 0.058 Uiso 0.646(8) 1 calc R U P A 1
H36F H -0.065828 0.551502 0.479283 0.058 Uiso 0.646(8) 1 calc R U P A 1
C35D C 0.0443(19) 0.539(3) 0.3969(13) 0.044(4) Uani 0.354(8) 1 d D U P A 2
H35G H -0.010288 0.598976 0.399900 0.052 Uiso 0.354(8) 1 calc R U P A 2
H35H H 0.036412 0.491455 0.431672 0.052 Uiso 0.354(8) 1 calc R U P A 2
C36D C 0.0204(14) 0.4696(15) 0.3414(9) 0.062(4) Uani 0.354(8) 1 d D U P A 2
H36J H 0.033853 0.514658 0.306767 0.093 Uiso 0.354(8) 1 calc R U P A 2
H36K H -0.056057 0.445498 0.341790 0.093 Uiso 0.354(8) 1 calc R U P A 2
H36L H 0.068499 0.404970 0.340759 0.093 Uiso 0.354(8) 1 calc R U P A 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1D 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4A N1A C1A 108.2(3) . . ?
C9A N2A C6A 115.2(3) . . ?
C9A N2A H2A 122.4 . . ?
C6A N2A H2A 122.4 . . ?
C11A N3A C14A 109.0(3) . . ?
C16A N4A C19A 110.4(3) . . ?
C16A N4A H4A 124.8 . . ?
C19A N4A H4A 124.8 . . ?
N1A C1A C20A 125.4(3) . . ?
N1A C1A C2A 112.8(3) . . ?
C20A C1A C2A 121.8(4) . . ?
C3A C2A C1A 101.3(3) . . ?
C3A C2A C21A 110.4(4) . . ?
C1A C2A C21A 112.1(4) . . ?
C3A C2A C23A 109.8(4) . . ?
C1A C2A C23A 112.7(4) . . ?
C21A C2A C23A 110.4(3) . . ?
O1A C3A C4A 127.0(4) . . ?
O1A C3A C2A 127.3(4) . . ?
C4A C3A C2A 105.7(3) . . ?
N1A C4A C5A 126.5(4) . . ?
N1A C4A C3A 112.0(3) . . ?
C5A C4A C3A 121.5(4) . . ?
C6A C5A C4A 128.5(4) . . ?
C6A C5A H5A 115.8 . . ?
C4A C5A H5A 115.8 . . ?
C5A C6A N2A 128.8(4) . . ?
C5A C6A C7A 124.5(4) . . ?
N2A C6A C7A 106.6(4) . . ?
O2A C7A C6A 127.3(4) . . ?
O2A C7A C8A 125.5(4) . . ?
C6A C7A C8A 107.2(4) . . ?
C9A C8A C25A 114.0(4) . . ?
C9A C8A C7A 102.9(4) . . ?
C25A C8A C7A 110.1(4) . . ?
C9A C8A C27A 111.6(4) . . ?
C25A C8A C27A 109.7(4) . . ?
C7A C8A C27A 108.3(4) . . ?
N2A C9A C10A 125.6(4) . . ?
N2A C9A C8A 108.0(4) . . ?
C10A C9A C8A 126.3(4) . . ?
C9A C10A C11A 127.1(4) . . ?
C9A C10A H10A 116.4 . . ?
C11A C10A H10A 116.4 . . ?
N3A C11A C10A 127.6(4) . . ?
N3A C11A C12A 111.2(4) . . ?
C10A C11A C12A 121.2(4) . . ?
O3A C12A C11A 126.2(4) . . ?
O3A C12A C13A 127.3(4) . . ?
C11A C12A C13A 106.4(4) . . ?
C29A C13A C12A 113.9(4) . . ?
C29A C13A C14A 115.9(4) . . ?
C12A C13A C14A 99.5(3) . . ?
C29A C13A C31A 109.7(4) . . ?
C12A C13A C31A 106.9(4) . . ?
C14A C13A C31A 110.3(4) . . ?
N3A C14A C15A 126.3(4) . . ?
N3A C14A C13A 113.0(4) . . ?
C15A C14A C13A 120.7(4) . . ?
C14A C15A C16A 127.9(4) . . ?
C14A C15A H15A 116.1 . . ?
C16A C15A H15A 116.1 . . ?
N4A C16A C15A 125.6(4) . . ?
N4A C16A C17A 106.6(3) . . ?
C15A C16A C17A 127.7(4) . . ?
C18A C17A C16A 108.1(4) . . ?
C18A C17A C33A 127.0(4) . . ?
C16A C17A C33A 124.7(4) . . ?
C17A C18A C19A 107.9(4) . . ?
C17A C18A C35C 127(2) . . ?
C19A C18A C35C 124(2) . . ?
C17A C18A C35A 126.5(10) . . ?
C19A C18A C35A 125.5(10) . . ?
N4A C19A C20A 124.4(4) . . ?
N4A C19A C18A 106.9(3) . . ?
C20A C19A C18A 128.7(4) . . ?
C1A C20A C19A 128.4(4) . . ?
C1A C20A H20A 115.8 . . ?
C19A C20A H20A 115.8 . . ?
C22A C21A C2A 115.1(4) . . ?
C22A C21A H21A 108.5 . . ?
C2A C21A H21A 108.5 . . ?
C22A C21A H21B 108.5 . . ?
C2A C21A H21B 108.5 . . ?
H21A C21A H21B 107.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A C2A 114.2(4) . . ?
C24A C23A H23A 108.7 . . ?
C2A C23A H23A 108.7 . . ?
C24A C23A H23B 108.7 . . ?
C2A C23A H23B 108.7 . . ?
H23A C23A H23B 107.6 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C8A C25A C26A 114.5(4) . . ?
C8A C25A H25A 108.6 . . ?
C26A C25A H25A 108.6 . . ?
C8A C25A H25B 108.6 . . ?
C26A C25A H25B 108.6 . . ?
H25A C25A H25B 107.6 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C28A C27A C8A 114.7(4) . . ?
C28A C27A H27A 108.6 . . ?
C8A C27A H27A 108.6 . . ?
C28A C27A H27B 108.6 . . ?
C8A C27A H27B 108.6 . . ?
H27A C27A H27B 107.6 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C13A C29A C30A 114.5(4) . . ?
C13A C29A H29A 108.6 . . ?
C30A C29A H29A 108.6 . . ?
C13A C29A H29B 108.6 . . ?
C30A C29A H29B 108.6 . . ?
H29A C29A H29B 107.6 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32A C31A C13A 115.5(5) . . ?
C32A C31A H31A 108.4 . . ?
C13A C31A H31A 108.4 . . ?
C32A C31A H31B 108.4 . . ?
C13A C31A H31B 108.4 . . ?
H31A C31A H31B 107.5 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C17A C33A C34A 111.9(4) . . ?
C17A C33A H33A 109.2 . . ?
C34A C33A H33A 109.2 . . ?
C17A C33A H33B 109.2 . . ?
C34A C33A H33B 109.2 . . ?
H33A C33A H33B 107.9 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C18A C35A C36A 114.2(9) . . ?
C18A C35A H35A 108.7 . . ?
C36A C35A H35A 108.7 . . ?
C18A C35A H35B 108.7 . . ?
C36A C35A H35B 108.7 . . ?
H35A C35A H35B 107.6 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C18A C35C C36C 112.6(17) . . ?
C18A C35C H35E 109.1 . . ?
C36C C35C H35E 109.1 . . ?
C18A C35C H35F 109.1 . . ?
C36C C35C H35F 109.1 . . ?
H35E C35C H35F 107.8 . . ?
C35C C36C H36G 109.5 . . ?
C35C C36C H36H 109.5 . . ?
H36G C36C H36H 109.5 . . ?
C35C C36C H36I 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C1B N1B C4B 108.7(4) . . ?
C9B N2B C6B 114.5(4) . . ?
C9B N2B H2B 122.8 . . ?
C6B N2B H2B 122.8 . . ?
C11B N3B C14B 109.5(4) . . ?
C16B N4B C19B 109.6(3) . . ?
C16B N4B H4B 125.2 . . ?
C19B N4B H4B 125.2 . . ?
N1B C1B C20B 124.9(4) . . ?
N1B C1B C2B 113.2(4) . . ?
C20B C1B C2B 121.8(4) . . ?
C3B C2B C1B 99.7(3) . . ?
C3B C2B C23B 111.3(4) . . ?
C1B C2B C23B 112.2(4) . . ?
C3B C2B C21B 109.8(4) . . ?
C1B C2B C21B 111.7(4) . . ?
C23B C2B C21B 111.5(4) . . ?
O1B C3B C4B 128.0(4) . . ?
O1B C3B C2B 124.9(4) . . ?
C4B C3B C2B 107.1(4) . . ?
N1B C4B C5B 127.6(4) . . ?
N1B C4B C3B 111.2(4) . . ?
C5B C4B C3B 121.2(4) . . ?
C6B C5B C4B 128.8(4) . . ?
C6B C5B H5B 115.6 . . ?
C4B C5B H5B 115.6 . . ?
N2B C6B C5B 127.5(4) . . ?
N2B C6B C7B 106.7(4) . . ?
C5B C6B C7B 125.8(4) . . ?
O2B C7B C6B 125.1(5) . . ?
O2B C7B C8B 127.0(5) . . ?
C6B C7B C8B 107.9(4) . . ?
C7B C8B C9B 103.1(4) . . ?
C7B C8B C25B 108.1(5) . . ?
C9B C8B C25B 112.9(5) . . ?
C7B C8B C27B 108.4(5) . . ?
C9B C8B C27B 113.9(5) . . ?
C25B C8B C27B 109.9(5) . . ?
N2B C9B C10B 125.3(5) . . ?
N2B C9B C8B 107.8(4) . . ?
C10B C9B C8B 126.8(4) . . ?
C9B C10B C11B 127.5(4) . . ?
C9B C10B H10B 116.3 . . ?
C11B C10B H10B 116.3 . . ?
N3B C11B C10B 128.4(4) . . ?
N3B C11B C12B 110.8(4) . . ?
C10B C11B C12B 120.8(4) . . ?
O3B C12B C11B 126.7(5) . . ?
O3B C12B C13B 127.9(5) . . ?
C11B C12B C13B 105.3(4) . . ?
C14B C13B C31B 115.6(5) . . ?
C14B C13B C12B 101.1(4) . . ?
C31B C13B C12B 114.4(5) . . ?
C14B C13B C29B 110.1(5) . . ?
C31B C13B C29B 107.1(5) . . ?
C12B C13B C29B 108.4(5) . . ?
C15B C14B N3B 124.9(4) . . ?
C15B C14B C13B 122.4(4) . . ?
N3B C14B C13B 112.7(4) . . ?
C14B C15B C16B 128.8(4) . . ?
C14B C15B H15B 115.6 . . ?
C16B C15B H15B 115.6 . . ?
N4B C16B C15B 125.8(4) . . ?
N4B C16B C17B 107.2(4) . . ?
C15B C16B C17B 127.0(4) . . ?
C18B C17B C16B 107.8(4) . . ?
C18B C17B C33B 127.3(4) . . ?
C16B C17B C33B 124.5(4) . . ?
C17B C18B C19B 107.0(4) . . ?
C17B C18B C35B 128.8(8) . . ?
C19B C18B C35B 123.8(8) . . ?
C17B C18B C35D 124.9(15) . . ?
C19B C18B C35D 127.4(16) . . ?
N4B C19B C20B 124.9(4) . . ?
N4B C19B C18B 108.3(3) . . ?
C20B C19B C18B 126.8(4) . . ?
C1B C20B C19B 127.7(4) . . ?
C1B C20B H20B 116.1 . . ?
C19B C20B H20B 116.1 . . ?
C22B C21B C2B 114.8(4) . . ?
C22B C21B H21C 108.6 . . ?
C2B C21B H21C 108.6 . . ?
C22B C21B H21D 108.6 . . ?
C2B C21B H21D 108.6 . . ?
H21C C21B H21D 107.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B C2B 114.9(4) . . ?
C24B C23B H23C 108.5 . . ?
C2B C23B H23C 108.5 . . ?
C24B C23B H23D 108.5 . . ?
C2B C23B H23D 108.5 . . ?
H23C C23B H23D 107.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C8B 115.7(6) . . ?
C26B C25B H25C 108.3 . . ?
C8B C25B H25C 108.3 . . ?
C26B C25B H25D 108.3 . . ?
C8B C25B H25D 108.3 . . ?
H25C C25B H25D 107.4 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B C8B 113.9(5) . . ?
C28B C27B H27C 108.8 . . ?
C8B C27B H27C 108.8 . . ?
C28B C27B H27D 108.8 . . ?
C8B C27B H27D 108.8 . . ?
H27C C27B H27D 107.7 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30B C29B C13B 117.1(5) . . ?
C30B C29B H29C 108.0 . . ?
C13B C29B H29C 108.0 . . ?
C30B C29B H29D 108.0 . . ?
C13B C29B H29D 108.0 . . ?
H29C C29B H29D 107.3 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32B C31B C13B 113.2(5) . . ?
C32B C31B H31C 108.9 . . ?
C13B C31B H31C 108.9 . . ?
C32B C31B H31D 108.9 . . ?
C13B C31B H31D 108.9 . . ?
H31C C31B H31D 107.7 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C17B C33B C34B 113.1(4) . . ?
C17B C33B H33C 109.0 . . ?
C34B C33B H33C 109.0 . . ?
C17B C33B H33D 109.0 . . ?
C34B C33B H33D 109.0 . . ?
H33C C33B H33D 107.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C18B C35B C36B 114.0(8) . . ?
C18B C35B H35C 108.8 . . ?
C36B C35B H35C 108.8 . . ?
C18B C35B H35D 108.8 . . ?
C36B C35B H35D 108.8 . . ?
H35C C35B H35D 107.6 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C18B C35D C36D 112.4(16) . . ?
C18B C35D H35G 109.1 . . ?
C36D C35D H35G 109.1 . . ?
C18B C35D H35H 109.1 . . ?
C36D C35D H35H 109.1 . . ?
H35G C35D H35H 107.9 . . ?
C35D C36D H36J 109.5 . . ?
C35D C36D H36K 109.5 . . ?
H36J C36D H36K 109.5 . . ?
C35D C36D H36L 109.5 . . ?
H36J C36D H36L 109.5 . . ?
H36K C36D H36L 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
O1 C1 1.31(2) . ?
O1 H1D 0.8400 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1A C3A 1.223(5) . ?
O2A C7A 1.230(6) . ?
O3A C12A 1.216(5) . ?
N1A C4A 1.352(5) . ?
N1A C1A 1.363(5) . ?
N2A C9A 1.356(6) . ?
N2A C6A 1.383(6) . ?
N2A H2A 0.8800 . ?
N3A C11A 1.351(5) . ?
N3A C14A 1.365(5) . ?
N4A C16A 1.367(5) . ?
N4A C19A 1.376(5) . ?
N4A H4A 0.8800 . ?
C1A C20A 1.367(6) . ?
C1A C2A 1.515(5) . ?
C2A C3A 1.504(6) . ?
C2A C21A 1.540(7) . ?
C2A C23A 1.548(6) . ?
C3A C4A 1.477(6) . ?
C4A C5A 1.411(6) . ?
C5A C6A 1.351(7) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.472(6) . ?
C7A C8A 1.536(6) . ?
C8A C9A 1.517(6) . ?
C8A C25A 1.526(7) . ?
C8A C27A 1.560(7) . ?
C9A C10A 1.365(6) . ?
C10A C11A 1.406(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.487(6) . ?
C12A C13A 1.525(6) . ?
C13A C29A 1.506(7) . ?
C13A C14A 1.535(6) . ?
C13A C31A 1.584(7) . ?
C14A C15A 1.381(6) . ?
C15A C16A 1.397(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.439(6) . ?
C17A C18A 1.363(6) . ?
C17A C33A 1.498(6) . ?
C18A C19A 1.431(6) . ?
C18A C35C 1.508(19) . ?
C18A C35A 1.509(11) . ?
C19A C20A 1.396(5) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.517(7) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.512(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.559(8) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.512(9) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.528(8) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.509(9) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.529(9) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.513(16) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C35C C36C 1.56(2) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
O1B C3B 1.235(6) . ?
O2B C7B 1.239(6) . ?
O3B C12B 1.213(6) . ?
N1B C1B 1.351(5) . ?
N1B C4B 1.361(5) . ?
N2B C9B 1.359(5) . ?
N2B C6B 1.377(6) . ?
N2B H2B 0.8800 . ?
N3B C11B 1.350(6) . ?
N3B C14B 1.374(6) . ?
N4B C16B 1.370(5) . ?
N4B C19B 1.372(5) . ?
N4B H4B 0.8800 . ?
C1B C20B 1.386(6) . ?
C1B C2B 1.526(6) . ?
C2B C3B 1.514(6) . ?
C2B C23B 1.539(7) . ?
C2B C21B 1.540(7) . ?
C3B C4B 1.460(7) . ?
C4B C5B 1.389(6) . ?
C5B C6B 1.380(7) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.467(6) . ?
C7B C8B 1.505(8) . ?
C8B C9B 1.519(8) . ?
C8B C25B 1.522(9) . ?
C8B C27B 1.571(8) . ?
C9B C10B 1.370(7) . ?
C10B C11B 1.411(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.492(7) . ?
C12B C13B 1.535(7) . ?
C13B C14B 1.496(6) . ?
C13B C31B 1.514(8) . ?
C13B C29B 1.586(9) . ?
C14B C15B 1.372(6) . ?
C15B C16B 1.403(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.436(6) . ?
C17B C18B 1.385(6) . ?
C17B C33B 1.489(6) . ?
C18B C19B 1.421(6) . ?
C18B C35B 1.504(11) . ?
C18B C35D 1.524(17) . ?
C19B C20B 1.398(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.510(8) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.516(7) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.404(11) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.511(11) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.453(10) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.507(9) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.519(8) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C36B 1.530(14) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C35D C36D 1.56(2) . ?
C35D H35G 0.9900 . ?
C35D H35H 0.9900 . ?
C36D H36J 0.9800 . ?
C36D H36K 0.9800 . ?
C36D H36L 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
C4A N1A C1A C20A -178.8(4) . . . . ?
C4A N1A C1A C2A 1.3(5) . . . . ?
N1A C1A C2A C3A -0.2(5) . . . . ?
C20A C1A C2A C3A 179.8(4) . . . . ?
N1A C1A C2A C21A 117.4(4) . . . . ?
C20A C1A C2A C21A -62.5(5) . . . . ?
N1A C1A C2A C23A -117.4(4) . . . . ?
C20A C1A C2A C23A 62.7(6) . . . . ?
C1A C2A C3A O1A 178.7(5) . . . . ?
C21A C2A C3A O1A 59.8(7) . . . . ?
C23A C2A C3A O1A -62.1(6) . . . . ?
C1A C2A C3A C4A -0.8(5) . . . . ?
C21A C2A C3A C4A -119.7(4) . . . . ?
C23A C2A C3A C4A 118.4(4) . . . . ?
C1A N1A C4A C5A 178.9(4) . . . . ?
C1A N1A C4A C3A -1.9(5) . . . . ?
O1A C3A C4A N1A -177.8(5) . . . . ?
C2A C3A C4A N1A 1.7(5) . . . . ?
O1A C3A C4A C5A 1.5(8) . . . . ?
C2A C3A C4A C5A -179.0(4) . . . . ?
N1A C4A C5A C6A 2.2(8) . . . . ?
C3A C4A C5A C6A -177.0(5) . . . . ?
C4A C5A C6A N2A 0.9(9) . . . . ?
C4A C5A C6A C7A 179.1(5) . . . . ?
C9A N2A C6A C5A 179.8(5) . . . . ?
C9A N2A C6A C7A 1.3(6) . . . . ?
C5A C6A C7A O2A 1.1(8) . . . . ?
N2A C6A C7A O2A 179.6(5) . . . . ?
C5A C6A C7A C8A -179.7(5) . . . . ?
N2A C6A C7A C8A -1.2(5) . . . . ?
O2A C7A C8A C9A 179.9(5) . . . . ?
C6A C7A C8A C9A 0.6(5) . . . . ?
O2A C7A C8A C25A -58.3(7) . . . . ?
C6A C7A C8A C25A 122.5(4) . . . . ?
O2A C7A C8A C27A 61.6(6) . . . . ?
C6A C7A C8A C27A -117.6(4) . . . . ?
C6A N2A C9A C10A 177.0(4) . . . . ?
C6A N2A C9A C8A -0.9(6) . . . . ?
C25A C8A C9A N2A -119.0(5) . . . . ?
C7A C8A C9A N2A 0.1(5) . . . . ?
C27A C8A C9A N2A 116.0(4) . . . . ?
C25A C8A C9A C10A 63.1(6) . . . . ?
C7A C8A C9A C10A -177.8(4) . . . . ?
C27A C8A C9A C10A -61.9(6) . . . . ?
N2A C9A C10A C11A -3.6(8) . . . . ?
C8A C9A C10A C11A 173.9(5) . . . . ?
C14A N3A C11A C10A -175.8(4) . . . . ?
C14A N3A C11A C12A 0.7(5) . . . . ?
C9A C10A C11A N3A 2.2(8) . . . . ?
C9A C10A C11A C12A -174.0(4) . . . . ?
N3A C11A C12A O3A 174.3(5) . . . . ?
C10A C11A C12A O3A -8.9(8) . . . . ?
N3A C11A C12A C13A -6.6(6) . . . . ?
C10A C11A C12A C13A 170.2(4) . . . . ?
O3A C12A C13A C29A -48.3(7) . . . . ?
C11A C12A C13A C29A 132.6(4) . . . . ?
O3A C12A C13A C14A -172.2(5) . . . . ?
C11A C12A C13A C14A 8.7(5) . . . . ?
O3A C12A C13A C31A 73.0(7) . . . . ?
C11A C12A C13A C31A -106.1(4) . . . . ?
C11A N3A C14A C15A -175.1(5) . . . . ?
C11A N3A C14A C13A 5.6(5) . . . . ?
C29A C13A C14A N3A -131.5(4) . . . . ?
C12A C13A C14A N3A -9.0(5) . . . . ?
C31A C13A C14A N3A 103.1(5) . . . . ?
C29A C13A C14A C15A 49.2(6) . . . . ?
C12A C13A C14A C15A 171.7(4) . . . . ?
C31A C13A C14A C15A -76.2(6) . . . . ?
N3A C14A C15A C16A -2.0(8) . . . . ?
C13A C14A C15A C16A 177.2(4) . . . . ?
C19A N4A C16A C15A -176.9(4) . . . . ?
C19A N4A C16A C17A 0.2(5) . . . . ?
C14A C15A C16A N4A -8.9(8) . . . . ?
C14A C15A C16A C17A 174.6(5) . . . . ?
N4A C16A C17A C18A -0.7(5) . . . . ?
C15A C16A C17A C18A 176.3(5) . . . . ?
N4A C16A C17A C33A 174.4(4) . . . . ?
C15A C16A C17A C33A -8.5(7) . . . . ?
C16A C17A C18A C19A 1.0(5) . . . . ?
C33A C17A C18A C19A -174.0(4) . . . . ?
C16A C17A C18A C35C 172.1(14) . . . . ?
C33A C17A C18A C35C -2.9(15) . . . . ?
C16A C17A C18A C35A -175.1(8) . . . . ?
C33A C17A C18A C35A 9.9(10) . . . . ?
C16A N4A C19A C20A -178.1(4) . . . . ?
C16A N4A C19A C18A 0.4(5) . . . . ?
C17A C18A C19A N4A -0.8(5) . . . . ?
C35C C18A C19A N4A -172.3(15) . . . . ?
C35A C18A C19A N4A 175.3(8) . . . . ?
C17A C18A C19A C20A 177.6(4) . . . . ?
C35C C18A C19A C20A 6.1(16) . . . . ?
C35A C18A C19A C20A -6.3(10) . . . . ?
N1A C1A C20A C19A 0.8(8) . . . . ?
C2A C1A C20A C19A -179.3(4) . . . . ?
N4A C19A C20A C1A 2.7(8) . . . . ?
C18A C19A C20A C1A -175.5(5) . . . . ?
C3A C2A C21A C22A 60.1(5) . . . . ?
C1A C2A C21A C22A -52.0(5) . . . . ?
C23A C2A C21A C22A -178.4(4) . . . . ?
C3A C2A C23A C24A -59.3(5) . . . . ?
C1A C2A C23A C24A 52.7(5) . . . . ?
C21A C2A C23A C24A 178.8(4) . . . . ?
C9A C8A C25A C26A 65.9(6) . . . . ?
C7A C8A C25A C26A -49.2(6) . . . . ?
C27A C8A C25A C26A -168.1(4) . . . . ?
C9A C8A C27A C28A -51.0(6) . . . . ?
C25A C8A C27A C28A -178.3(5) . . . . ?
C7A C8A C27A C28A 61.6(5) . . . . ?
C12A C13A C29A C30A -61.2(6) . . . . ?
C14A C13A C29A C30A 53.3(6) . . . . ?
C31A C13A C29A C30A 179.0(4) . . . . ?
C29A C13A C31A C32A 178.7(5) . . . . ?
C12A C13A C31A C32A 54.8(6) . . . . ?
C14A C13A C31A C32A -52.4(7) . . . . ?
C18A C17A C33A C34A 87.6(6) . . . . ?
C16A C17A C33A C34A -86.6(6) . . . . ?
C17A C18A C35A C36A 75.5(19) . . . . ?
C19A C18A C35A C36A -99.9(17) . . . . ?
C17A C18A C35C C36C -101(3) . . . . ?
C19A C18A C35C C36C 69(4) . . . . ?
C4B N1B C1B C20B 179.9(4) . . . . ?
C4B N1B C1B C2B -0.2(5) . . . . ?
N1B C1B C2B C3B -1.5(5) . . . . ?
C20B C1B C2B C3B 178.5(4) . . . . ?
N1B C1B C2B C23B -119.4(4) . . . . ?
C20B C1B C2B C23B 60.5(6) . . . . ?
N1B C1B C2B C21B 114.5(4) . . . . ?
C20B C1B C2B C21B -65.6(6) . . . . ?
C1B C2B C3B O1B -179.6(5) . . . . ?
C23B C2B C3B O1B -61.0(7) . . . . ?
C21B C2B C3B O1B 63.0(6) . . . . ?
C1B C2B C3B C4B 2.5(5) . . . . ?
C23B C2B C3B C4B 121.1(4) . . . . ?
C21B C2B C3B C4B -115.0(4) . . . . ?
C1B N1B C4B C5B -178.0(5) . . . . ?
C1B N1B C4B C3B 1.9(5) . . . . ?
O1B C3B C4B N1B 179.3(5) . . . . ?
C2B C3B C4B N1B -2.9(5) . . . . ?
O1B C3B C4B C5B -0.8(8) . . . . ?
C2B C3B C4B C5B 177.0(4) . . . . ?
N1B C4B C5B C6B -3.1(8) . . . . ?
C3B C4B C5B C6B 177.0(5) . . . . ?
C9B N2B C6B C5B -178.6(5) . . . . ?
C9B N2B C6B C7B -0.1(6) . . . . ?
C4B C5B C6B N2B -1.4(9) . . . . ?
C4B C5B C6B C7B -179.6(5) . . . . ?
N2B C6B C7B O2B -178.5(5) . . . . ?
C5B C6B C7B O2B 0.1(9) . . . . ?
N2B C6B C7B C8B 0.4(6) . . . . ?
C5B C6B C7B C8B 178.9(5) . . . . ?
O2B C7B C8B C9B 178.3(6) . . . . ?
C6B C7B C8B C9B -0.6(6) . . . . ?
O2B C7B C8B C25B -61.9(8) . . . . ?
C6B C7B C8B C25B 119.2(5) . . . . ?
O2B C7B C8B C27B 57.2(8) . . . . ?
C6B C7B C8B C27B -121.6(5) . . . . ?
C6B N2B C9B C10B -177.3(5) . . . . ?
C6B N2B C9B C8B -0.3(6) . . . . ?
C7B C8B C9B N2B 0.5(6) . . . . ?
C25B C8B C9B N2B -115.9(5) . . . . ?
C27B C8B C9B N2B 117.8(5) . . . . ?
C7B C8B C9B C10B 177.5(6) . . . . ?
C25B C8B C9B C10B 61.1(8) . . . . ?
C27B C8B C9B C10B -65.2(7) . . . . ?
N2B C9B C10B C11B 2.2(10) . . . . ?
C8B C9B C10B C11B -174.3(5) . . . . ?
C14B N3B C11B C10B 177.9(5) . . . . ?
C14B N3B C11B C12B -2.3(6) . . . . ?
C9B C10B C11B N3B -3.5(10) . . . . ?
C9B C10B C11B C12B 176.7(5) . . . . ?
N3B C11B C12B O3B -175.9(5) . . . . ?
C10B C11B C12B O3B 4.0(8) . . . . ?
N3B C11B C12B C13B 6.1(6) . . . . ?
C10B C11B C12B C13B -174.0(5) . . . . ?
O3B C12B C13B C14B 175.1(5) . . . . ?
C11B C12B C13B C14B -7.0(5) . . . . ?
O3B C12B C13B C31B 50.1(8) . . . . ?
C11B C12B C13B C31B -131.9(5) . . . . ?
O3B C12B C13B C29B -69.2(8) . . . . ?
C11B C12B C13B C29B 108.7(5) . . . . ?
C11B N3B C14B C15B 178.2(5) . . . . ?
C11B N3B C14B C13B -2.8(6) . . . . ?
C31B C13B C14B C15B -50.6(7) . . . . ?
C12B C13B C14B C15B -174.8(5) . . . . ?
C29B C13B C14B C15B 70.8(6) . . . . ?
C31B C13B C14B N3B 130.4(5) . . . . ?
C12B C13B C14B N3B 6.2(6) . . . . ?
C29B C13B C14B N3B -108.2(5) . . . . ?
N3B C14B C15B C16B 3.3(8) . . . . ?
C13B C14B C15B C16B -175.6(5) . . . . ?
C19B N4B C16B C15B 179.6(4) . . . . ?
C19B N4B C16B C17B -0.7(5) . . . . ?
C14B C15B C16B N4B 3.6(8) . . . . ?
C14B C15B C16B C17B -176.1(5) . . . . ?
N4B C16B C17B C18B -0.2(5) . . . . ?
C15B C16B C17B C18B 179.5(4) . . . . ?
N4B C16B C17B C33B -174.0(4) . . . . ?
C15B C16B C17B C33B 5.7(7) . . . . ?
C16B C17B C18B C19B 1.0(5) . . . . ?
C33B C17B C18B C19B 174.5(4) . . . . ?
C16B C17B C18B C35B -172.0(7) . . . . ?
C33B C17B C18B C35B 1.6(10) . . . . ?
C16B C17B C18B C35D 172.1(14) . . . . ?
C33B C17B C18B C35D -14.4(15) . . . . ?
C16B N4B C19B C20B -180.0(4) . . . . ?
C16B N4B C19B C18B 1.3(5) . . . . ?
C17B C18B C19B N4B -1.4(5) . . . . ?
C35B C18B C19B N4B 172.0(7) . . . . ?
C35D C18B C19B N4B -172.2(13) . . . . ?
C17B C18B C19B C20B 179.9(4) . . . . ?
C35B C18B C19B C20B -6.7(9) . . . . ?
C35D C18B C19B C20B 9.1(15) . . . . ?
N1B C1B C20B C19B 1.4(8) . . . . ?
C2B C1B C20B C19B -178.6(5) . . . . ?
N4B C19B C20B C1B -3.7(8) . . . . ?
C18B C19B C20B C1B 174.8(5) . . . . ?
C3B C2B C21B C22B 54.9(5) . . . . ?
C1B C2B C21B C22B -54.7(5) . . . . ?
C23B C2B C21B C22B 178.8(4) . . . . ?
C3B C2B C23B C24B -59.4(5) . . . . ?
C1B C2B C23B C24B 51.4(6) . . . . ?
C21B C2B C23B C24B 177.7(4) . . . . ?
C7B C8B C25B C26B -60.2(7) . . . . ?
C9B C8B C25B C26B 53.2(7) . . . . ?
C27B C8B C25B C26B -178.4(6) . . . . ?
C7B C8B C27B C28B 49.6(7) . . . . ?
C9B C8B C27B C28B -64.6(6) . . . . ?
C25B C8B C27B C28B 167.6(5) . . . . ?
C14B C13B C29B C30B 49.6(7) . . . . ?
C31B C13B C29B C30B 175.9(6) . . . . ?
C12B C13B C29B C30B -60.2(7) . . . . ?
C14B C13B C31B C32B -55.1(7) . . . . ?
C12B C13B C31B C32B 61.8(6) . . . . ?
C29B C13B C31B C32B -178.1(5) . . . . ?
C18B C17B C33B C34B -85.9(6) . . . . ?
C16B C17B C33B C34B 86.6(6) . . . . ?
C17B C18B C35B C36B 99.0(12) . . . . ?
C19B C18B C35B C36B -72.8(14) . . . . ?
C17B C18B C35D C36D -62(3) . . . . ?
C19B C18B C35D C36D 107(2) . . . . ?
