#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105508.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_7105508
loop_
_publ_author_name
'Duhović, Selma'
'Khan, Saeed'
'Diaconescu, Paula L.'
_publ_section_title
;
 In situ generation of uranium alkyl complexes
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              3390
_journal_page_last               3392
_journal_paper_doi               10.1039/b927264j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C45 H55 N3 U, C4 H10 O'
_chemical_formula_sum            'C49 H65 N3 O U'
_chemical_formula_weight         950.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.8250(10)
_cell_angle_beta                 105.2050(10)
_cell_angle_gamma                95.6000(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5281(10)
_cell_length_b                   12.7043(12)
_cell_length_c                   17.9213(16)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      3.68
_cell_volume                     2213.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.378
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         12383
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+1.3697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                11086
_reflns_number_total             12383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927264j.txt
_cod_data_source_block           1py-U(CH2Ph)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.874509(10) 0.825290(9) 0.720000(6) 0.02123(4) Uani 1 1 d . . .
N1 N 0.9646(2) 0.6834(2) 0.66744(16) 0.0247(5) Uani 1 1 d . . .
N2 N 1.0931(2) 0.8796(2) 0.69945(15) 0.0213(5) Uani 1 1 d . . .
N3 N 0.9220(2) 1.0048(2) 0.73008(15) 0.0229(5) Uani 1 1 d . . .
C1 C 0.6365(3) 0.7839(3) 0.6299(2) 0.0297(7) Uani 1 1 d . . .
H1A H 0.5972 0.8498 0.6226 0.036 Uiso 1 1 calc R . .
H1B H 0.6208 0.7281 0.5779 0.036 Uiso 1 1 calc R . .
C2 C 0.6055(3) 0.7410(3) 0.6919(2) 0.0309(7) Uani 1 1 d . . .
C3 C 0.6159(3) 0.8126(4) 0.7680(2) 0.0423(10) Uani 1 1 d . . .
H3A H 0.5710 0.8776 0.7637 0.051 Uiso 1 1 calc R . .
C4 C 0.5979(4) 0.7714(5) 0.8302(3) 0.0597(15) Uani 1 1 d . . .
H4A H 0.6035 0.8206 0.8805 0.072 Uiso 1 1 calc R . .
C5 C 0.5718(4) 0.6592(6) 0.8196(3) 0.0667(16) Uani 1 1 d . . .
H5A H 0.5578 0.6313 0.8621 0.080 Uiso 1 1 calc R . .
C6 C 0.5663(4) 0.5876(5) 0.7466(3) 0.0564(12) Uani 1 1 d . . .
H6A H 0.5492 0.5105 0.7396 0.068 Uiso 1 1 calc R . .
C7 C 0.5849(3) 0.6259(4) 0.6845(2) 0.0392(8) Uani 1 1 d . . .
H7A H 0.5840 0.5752 0.6358 0.047 Uiso 1 1 calc R . .
C8 C 0.9342(3) 0.8268(3) 0.8653(2) 0.0330(7) Uani 1 1 d . . .
H8A H 0.8812 0.8713 0.8945 0.040 Uiso 1 1 calc R . .
H8B H 0.9244 0.7516 0.8719 0.040 Uiso 1 1 calc R . .
C9 C 1.0754(3) 0.8795(3) 0.89008(19) 0.0310(7) Uani 1 1 d . . .
C10 C 1.1759(4) 0.8195(4) 0.8746(2) 0.0476(11) Uani 1 1 d . . .
H10A H 1.1549 0.7417 0.8539 0.057 Uiso 1 1 calc R . .
C11 C 1.3042(4) 0.8722(6) 0.8889(3) 0.0701(19) Uani 1 1 d . . .
H11A H 1.3699 0.8303 0.8772 0.084 Uiso 1 1 calc R . .
C12 C 1.3390(4) 0.9851(6) 0.9201(3) 0.0707(19) Uani 1 1 d . . .
H12A H 1.4272 1.0211 0.9287 0.085 Uiso 1 1 calc R . .
C13 C 1.2445(5) 1.0437(5) 0.9384(3) 0.0624(15) Uani 1 1 d . . .
H13A H 1.2682 1.1211 0.9612 0.075 Uiso 1 1 calc R . .
C14 C 1.1141(4) 0.9931(3) 0.9243(2) 0.0410(9) Uani 1 1 d . . .
H14A H 1.0505 1.0362 0.9381 0.049 Uiso 1 1 calc R . .
C15 C 0.8795(3) 0.5785(2) 0.62765(19) 0.0236(6) Uani 1 1 d . . .
C16 C 0.8001(3) 0.5576(2) 0.54655(19) 0.0231(6) Uani 1 1 d . . .
C17 C 0.7154(3) 0.4557(3) 0.5098(2) 0.0281(6) Uani 1 1 d . . .
H17A H 0.6608 0.4409 0.4558 0.034 Uiso 1 1 calc R . .
C18 C 0.7094(3) 0.3760(3) 0.5503(2) 0.0329(7) Uani 1 1 d . . .
H18A H 0.6510 0.3076 0.5242 0.040 Uiso 1 1 calc R . .
C19 C 0.7888(4) 0.3964(3) 0.6287(2) 0.0339(7) Uani 1 1 d . . .
H19A H 0.7851 0.3414 0.6562 0.041 Uiso 1 1 calc R . .
C20 C 0.8743(3) 0.4968(3) 0.6682(2) 0.0282(6) Uani 1 1 d . . .
C21 C 0.8072(3) 0.6401(2) 0.49794(19) 0.0258(6) Uani 1 1 d . . .
H21A H 0.8211 0.7153 0.5354 0.031 Uiso 1 1 calc R . .
C22 C 0.9257(4) 0.6339(4) 0.4645(3) 0.0450(9) Uani 1 1 d . . .
H22A H 1.0089 0.6605 0.5088 0.067 Uiso 1 1 calc R . .
H22B H 0.9207 0.6797 0.4273 0.067 Uiso 1 1 calc R . .
H22C H 0.9241 0.5574 0.4359 0.067 Uiso 1 1 calc R . .
C23 C 0.6810(4) 0.6277(3) 0.4293(2) 0.0374(8) Uani 1 1 d . . .
H23A H 0.6029 0.6223 0.4491 0.056 Uiso 1 1 calc R . .
H23B H 0.6739 0.5610 0.3865 0.056 Uiso 1 1 calc R . .
H23C H 0.6849 0.6919 0.4081 0.056 Uiso 1 1 calc R . .
C24 C 0.9626(4) 0.5125(3) 0.7534(2) 0.0371(8) Uani 1 1 d . . .
H24A H 1.0108 0.5903 0.7735 0.045 Uiso 1 1 calc R . .
C25 C 0.8836(5) 0.4958(4) 0.8110(3) 0.0495(10) Uani 1 1 d . . .
H25A H 0.8167 0.5443 0.8097 0.074 Uiso 1 1 calc R . .
H25B H 0.9446 0.5132 0.8657 0.074 Uiso 1 1 calc R . .
H25C H 0.8388 0.4190 0.7947 0.074 Uiso 1 1 calc R . .
C26 C 1.0682(5) 0.4381(4) 0.7546(3) 0.0558(12) Uani 1 1 d . . .
H26A H 1.1235 0.4550 0.7213 0.084 Uiso 1 1 calc R . .
H26B H 1.0242 0.3610 0.7332 0.084 Uiso 1 1 calc R . .
H26C H 1.1247 0.4507 0.8100 0.084 Uiso 1 1 calc R . .
C27 C 1.1035(3) 0.6862(3) 0.6681(2) 0.0298(7) Uani 1 1 d . . .
H27A H 1.1082 0.6382 0.6169 0.036 Uiso 1 1 calc R . .
H27B H 1.1526 0.6585 0.7126 0.036 Uiso 1 1 calc R . .
C28 C 1.1668(3) 0.8021(2) 0.67893(18) 0.0225(6) Uani 1 1 d . . .
C29 C 1.2923(3) 0.8303(3) 0.67124(19) 0.0270(6) Uani 1 1 d . . .
H29A H 1.3424 0.7750 0.6561 0.032 Uiso 1 1 calc R . .
C30 C 1.3435(3) 0.9407(3) 0.6860(2) 0.0280(6) Uani 1 1 d . . .
H30A H 1.4293 0.9619 0.6811 0.034 Uiso 1 1 calc R . .
C31 C 1.2684(3) 1.0193(3) 0.7078(2) 0.0279(6) Uani 1 1 d . . .
H31A H 1.3025 1.0951 0.7185 0.033 Uiso 1 1 calc RD . .
C32 C 1.1429(3) 0.9869(3) 0.71418(18) 0.0229(6) Uani 1 1 d . . .
C33 C 1.0530(3) 1.0652(3) 0.73822(19) 0.0262(6) Uani 1 1 d . . .
H33A H 1.0944 1.1096 0.7947 0.031 Uiso 1 1 calc R . .
H33B H 1.0419 1.1160 0.7037 0.031 Uiso 1 1 calc R . .
C34 C 0.8124(3) 1.0628(2) 0.70873(18) 0.0213(5) Uani 1 1 d . . .
C35 C 0.7618(3) 1.0661(2) 0.62821(18) 0.0227(6) Uani 1 1 d . . .
C36 C 0.6518(3) 1.1168(3) 0.6067(2) 0.0256(6) Uani 1 1 d . . .
H36A H 0.6163 1.1175 0.5523 0.031 Uiso 1 1 calc R . .
C37 C 0.5934(3) 1.1665(3) 0.6640(2) 0.0267(6) Uani 1 1 d . . .
H37A H 0.5188 1.2015 0.6490 0.032 Uiso 1 1 calc R . .
C38 C 0.6437(3) 1.1649(3) 0.7428(2) 0.0273(6) Uani 1 1 d . . .
H38A H 0.6039 1.2001 0.7817 0.033 Uiso 1 1 calc R . .
C39 C 0.7522(3) 1.1126(2) 0.76688(18) 0.0237(6) Uani 1 1 d . . .
C40 C 0.8258(3) 1.0162(3) 0.56272(19) 0.0270(6) Uani 1 1 d . . .
H40A H 0.8964 0.9765 0.5866 0.032 Uiso 1 1 calc R . .
C41 C 0.7241(4) 0.9333(3) 0.4906(2) 0.0328(7) Uani 1 1 d . . .
H41A H 0.7695 0.8993 0.4522 0.049 Uiso 1 1 calc R . .
H41B H 0.6561 0.9712 0.4644 0.049 Uiso 1 1 calc R . .
H41C H 0.6812 0.8763 0.5088 0.049 Uiso 1 1 calc R . .
C42 C 0.8933(4) 1.1079(3) 0.5362(2) 0.0349(7) Uani 1 1 d . . .
H42A H 0.9339 1.0750 0.4948 0.052 Uiso 1 1 calc R . .
H42B H 0.9627 1.1572 0.5826 0.052 Uiso 1 1 calc R . .
H42C H 0.8264 1.1497 0.5143 0.052 Uiso 1 1 calc R . .
C43 C 0.8062(3) 1.1146(3) 0.85502(19) 0.0287(7) Uani 1 1 d . . .
H43A H 0.8496 1.0483 0.8571 0.034 Uiso 1 1 calc R . .
C44 C 0.9131(4) 1.2166(3) 0.9007(2) 0.0417(9) Uani 1 1 d . . .
H44A H 0.9831 1.2185 0.8739 0.062 Uiso 1 1 calc R . .
H44B H 0.9524 1.2137 0.9560 0.062 Uiso 1 1 calc R . .
H44C H 0.8724 1.2828 0.9014 0.062 Uiso 1 1 calc R . .
C45 C 0.6975(4) 1.1100(3) 0.8968(2) 0.0396(8) Uani 1 1 d . . .
H45A H 0.6250 1.0488 0.8643 0.059 Uiso 1 1 calc R . .
H45B H 0.6625 1.1792 0.9030 0.059 Uiso 1 1 calc R . .
H45C H 0.7353 1.0989 0.9499 0.059 Uiso 1 1 calc R . .
O1S O 0.5150(9) 0.3582(9) 0.9140(5) 0.120(4) Uiso 0.596(8) 1 d PD A 1
C1S C 0.3816(8) 0.3043(8) 0.8682(5) 0.059(2) Uiso 0.596(8) 1 d PD A 1
H1S1 H 0.3144 0.3306 0.8945 0.070 Uiso 0.596(8) 1 calc PR A 1
H1S2 H 0.3718 0.2232 0.8562 0.070 Uiso 0.596(8) 1 calc PR A 1
C3S C 0.5270(11) 0.3387(10) 0.9889(6) 0.091(4) Uiso 0.596(8) 1 d PD A 1
H3S1 H 0.5199 0.2594 0.9857 0.109 Uiso 0.596(8) 1 calc PR A 1
H3S2 H 0.4607 0.3702 1.0139 0.109 Uiso 0.596(8) 1 calc PR A 1
C4S C 0.6681(13) 0.4011(14) 1.0322(9) 0.133(6) Uiso 0.596(8) 1 d PD A 1
H4S1 H 0.6941 0.3959 1.0877 0.199 Uiso 0.596(8) 1 calc PR A 1
H4S2 H 0.6713 0.4786 1.0325 0.199 Uiso 0.596(8) 1 calc PR A 1
H4S3 H 0.7298 0.3691 1.0044 0.199 Uiso 0.596(8) 1 calc PR A 1
O2S O 0.5805(12) 0.4142(10) 0.8892(6) 0.092(4) Uiso 0.404(8) 1 d PD A 2
C1SA C 0.456(2) 0.351(3) 0.8770(12) 0.190(15) Uiso 0.404(8) 1 d PD A 2
H1S3 H 0.4120 0.3868 0.9163 0.228 Uiso 0.404(8) 1 calc PR A 2
H1S4 H 0.4670 0.2767 0.8830 0.228 Uiso 0.404(8) 1 calc PR A 2
C3SA C 0.6541(11) 0.4284(11) 0.9682(7) 0.064(4) Uiso 0.404(8) 1 d PD A 2
H3S3 H 0.6687 0.3551 0.9752 0.077 Uiso 0.404(8) 1 calc PR A 2
H3S4 H 0.5993 0.4575 1.0031 0.077 Uiso 0.404(8) 1 calc PR A 2
C4SA C 0.7891(10) 0.5037(9) 0.9986(7) 0.048(3) Uiso 0.404(8) 1 d PD A 2
H4S4 H 0.8308 0.5076 1.0551 0.072 Uiso 0.404(8) 1 calc PR A 2
H4S5 H 0.7768 0.5776 0.9938 0.072 Uiso 0.404(8) 1 calc PR A 2
H4S6 H 0.8467 0.4746 0.9665 0.072 Uiso 0.404(8) 1 calc PR A 2
C2S C 0.3768(12) 0.3444(5) 0.7941(6) 0.166(5) Uiso 1 1 d D . .
H2S1 H 0.4608 0.3931 0.8033 0.249 Uiso 0.596(8) 1 calc PR A 1
H2S2 H 0.3023 0.3847 0.7838 0.249 Uiso 0.596(8) 1 calc PR A 1
H2S3 H 0.3642 0.2811 0.7476 0.249 Uiso 0.596(8) 1 calc PR A 1
H2S4 H 0.4324 0.3804 0.7682 0.249 Uiso 0.404(8) 1 calc PR A 2
H2S5 H 0.2997 0.3813 0.7958 0.249 Uiso 0.404(8) 1 calc PR A 2
H2S6 H 0.3457 0.2670 0.7635 0.249 Uiso 0.404(8) 1 calc PR 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N3 U1 N1 130.48(9) . . ?
N3 U1 N2 66.44(9) . . ?
N1 U1 N2 65.78(9) . . ?
N3 U1 C8 101.32(11) . . ?
N1 U1 C8 101.79(11) . . ?
N2 U1 C8 103.78(10) . . ?
N3 U1 C1 99.44(10) . . ?
N1 U1 C1 103.61(10) . . ?
N2 U1 C1 133.25(10) . . ?
C8 U1 C1 122.90(11) . . ?
N3 U1 C2 116.00(10) . . ?
N1 U1 C2 105.85(10) . . ?
N2 U1 C2 162.45(9) . . ?
C8 U1 C2 92.90(11) . . ?
C1 U1 C2 30.94(11) . . ?
N3 U1 C3 101.82(11) . . ?
N1 U1 C3 126.83(11) . . ?
N2 U1 C3 167.01(11) . . ?
C8 U1 C3 72.16(11) . . ?
C1 U1 C3 51.69(10) . . ?
C2 U1 C3 27.50(10) . . ?
C15 N1 C27 115.1(2) . . ?
C15 N1 U1 118.56(18) . . ?
C27 N1 U1 126.37(19) . . ?
C32 N2 C28 119.7(3) . . ?
C32 N2 U1 120.06(19) . . ?
C28 N2 U1 120.1(2) . . ?
C34 N3 C33 114.2(2) . . ?
C34 N3 U1 118.32(19) . . ?
C33 N3 U1 125.91(18) . . ?
C2 C1 U1 84.98(18) . . ?
C2 C1 H1A 114.5 . . ?
U1 C1 H1A 114.5 . . ?
C2 C1 H1B 114.5 . . ?
U1 C1 H1B 114.5 . . ?
H1A C1 H1B 111.6 . . ?
C3 C2 C7 116.9(4) . . ?
C3 C2 C1 120.5(4) . . ?
C7 C2 C1 121.8(3) . . ?
C3 C2 U1 86.8(2) . . ?
C7 C2 U1 111.9(2) . . ?
C1 C2 U1 64.08(17) . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 U1 124.5(3) . . ?
C2 C3 U1 65.70(18) . . ?
C4 C3 H3A 112.6 . . ?
C2 C3 H3A 112.6 . . ?
U1 C3 H3A 112.6 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C2 120.8(4) . . ?
C6 C7 H7A 119.6 . . ?
C2 C7 H7A 119.6 . . ?
C9 C8 U1 98.6(2) . . ?
C9 C8 H8A 112.0 . . ?
U1 C8 H8A 112.0 . . ?
C9 C8 H8B 112.0 . . ?
U1 C8 H8B 112.0 . . ?
H8A C8 H8B 109.7 . . ?
C14 C9 C10 116.9(4) . . ?
C14 C9 C8 121.3(3) . . ?
C10 C9 C8 121.6(4) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C12 C13 C14 121.6(5) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14A 119.6 . . ?
C9 C14 H14A 119.6 . . ?
C20 C15 C16 119.9(3) . . ?
C20 C15 N1 120.7(3) . . ?
C16 C15 N1 119.4(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C21 119.3(3) . . ?
C15 C16 C21 122.4(3) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C19 C20 C15 119.6(3) . . ?
C19 C20 C24 118.3(3) . . ?
C15 C20 C24 122.1(3) . . ?
C23 C21 C22 109.0(3) . . ?
C23 C21 C16 114.0(3) . . ?
C22 C21 C16 111.1(3) . . ?
C23 C21 H21A 107.5 . . ?
C22 C21 H21A 107.5 . . ?
C16 C21 H21A 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 113.1(3) . . ?
C20 C24 C26 111.1(3) . . ?
C25 C24 C26 110.6(4) . . ?
C20 C24 H24A 107.3 . . ?
C25 C24 H24A 107.3 . . ?
C26 C24 H24A 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 109.6(2) . . ?
N1 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
N1 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N2 C28 C29 121.5(3) . . ?
N2 C28 C27 114.7(3) . . ?
C29 C28 C27 123.8(3) . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.6 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
N2 C32 C31 121.0(3) . . ?
N2 C32 C33 114.8(3) . . ?
C31 C32 C33 124.2(3) . . ?
N3 C33 C32 110.6(3) . . ?
N3 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C39 C34 C35 119.7(3) . . ?
C39 C34 N3 120.7(3) . . ?
C35 C34 N3 119.6(3) . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 C40 118.2(3) . . ?
C34 C35 C40 122.1(3) . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 121.6(3) . . ?
C37 C38 H38A 119.2 . . ?
C39 C38 H38A 119.2 . . ?
C38 C39 C34 118.6(3) . . ?
C38 C39 C43 119.7(3) . . ?
C34 C39 C43 121.6(3) . . ?
C41 C40 C42 110.7(3) . . ?
C41 C40 C35 111.8(3) . . ?
C42 C40 C35 110.4(3) . . ?
C41 C40 H40A 107.9 . . ?
C42 C40 H40A 107.9 . . ?
C35 C40 H40A 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 C45 113.2(3) . . ?
C39 C43 C44 110.3(3) . . ?
C45 C43 C44 109.9(3) . . ?
C39 C43 H43A 107.8 . . ?
C45 C43 H43A 107.8 . . ?
C44 C43 H43A 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C3S O1S C1S 102.8(8) . . ?
O1S C1S C2S 96.9(7) . . ?
O1S C1S H1S1 112.4 . . ?
C2S C1S H1S1 112.4 . . ?
O1S C1S H1S2 112.4 . . ?
C2S C1S H1S2 112.4 . . ?
H1S1 C1S H1S2 109.9 . . ?
O1S C3S C4S 98.2(9) . . ?
O1S C3S H3S1 112.1 . . ?
C4S C3S H3S1 112.1 . . ?
O1S C3S H3S2 112.1 . . ?
C4S C3S H3S2 112.1 . . ?
H3S1 C3S H3S2 109.8 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C3SA O2S C1SA 107.2(10) . . ?
O2S C1SA C2S 105.8(13) . . ?
O2S C1SA H1S3 110.6 . . ?
C2S C1SA H1S3 110.6 . . ?
O2S C1SA H1S4 110.6 . . ?
C2S C1SA H1S4 110.6 . . ?
H1S3 C1SA H1S4 108.7 . . ?
O2S C3SA C4SA 117.2(11) . . ?
O2S C3SA H3S3 108.0 . . ?
C4SA C3SA H3S3 108.0 . . ?
O2S C3SA H3S4 108.0 . . ?
C4SA C3SA H3S4 108.0 . . ?
H3S3 C3SA H3S4 107.2 . . ?
C3SA C4SA H4S4 109.5 . . ?
C3SA C4SA H4S5 109.5 . . ?
H4S4 C4SA H4S5 109.5 . . ?
C3SA C4SA H4S6 109.5 . . ?
H4S4 C4SA H4S6 109.5 . . ?
H4S5 C4SA H4S6 109.5 . . ?
C1SA C2S H2S1 75.0 . . ?
C1S C2S H2S1 109.5 . . ?
C1SA C2S H2S2 121.4 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1SA C2S H2S3 124.2 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1SA C2S H2S4 109.5 . . ?
C1S C2S H2S4 143.1 . . ?
H2S2 C2S H2S4 97.4 . . ?
H2S3 C2S H2S4 83.5 . . ?
C1SA C2S H2S5 109.5 . . ?
C1S C2S H2S5 95.6 . . ?
H2S1 C2S H2S5 115.2 . . ?
H2S3 C2S H2S5 116.5 . . ?
H2S4 C2S H2S5 109.5 . . ?
C1SA C2S H2S6 109.5 . . ?
C1S C2S H2S6 85.8 . . ?
H2S1 C2S H2S6 130.4 . . ?
H2S2 C2S H2S6 108.8 . . ?
H2S4 C2S H2S6 109.5 . . ?
H2S5 C2S H2S6 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
U1 N3 2.239(3) . ?
U1 N1 2.242(3) . ?
U1 N2 2.482(2) . ?
U1 C8 2.508(3) . ?
U1 C1 2.525(3) . ?
U1 C2 2.797(3) . ?
U1 C3 3.064(4) . ?
N1 C15 1.436(4) . ?
N1 C27 1.457(4) . ?
N2 C32 1.349(4) . ?
N2 C28 1.354(4) . ?
N3 C34 1.446(4) . ?
N3 C33 1.465(4) . ?
C1 C2 1.443(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.417(5) . ?
C2 C7 1.426(6) . ?
C3 C4 1.387(7) . ?
C3 H3A 1.0000 . ?
C4 C5 1.382(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.366(6) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.474(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.399(6) . ?
C9 C10 1.410(5) . ?
C10 C11 1.378(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.360(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(6) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C20 1.407(5) . ?
C15 C16 1.420(4) . ?
C16 C17 1.401(4) . ?
C16 C21 1.523(4) . ?
C17 C18 1.385(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.381(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.396(5) . ?
C19 H19A 0.9500 . ?
C20 C24 1.520(5) . ?
C21 C23 1.520(5) . ?
C21 C22 1.521(5) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.525(6) . ?
C24 C26 1.527(6) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.501(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.385(4) . ?
C29 C30 1.388(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.386(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.504(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.413(4) . ?
C34 C35 1.414(4) . ?
C35 C36 1.391(4) . ?
C35 C40 1.541(4) . ?
C36 C37 1.390(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.377(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.399(4) . ?
C38 H38A 0.9500 . ?
C39 C43 1.525(4) . ?
C40 C41 1.527(5) . ?
C40 C42 1.539(5) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.526(5) . ?
C43 C44 1.531(5) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O1S C3S 1.398(8) . ?
O1S C1S 1.433(8) . ?
C1S C2S 1.523(8) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C3S C4S 1.519(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O2S C3SA 1.383(8) . ?
O2S C1SA 1.401(9) . ?
C1SA C2S 1.479(10) . ?
C1SA H1S3 0.9900 . ?
C1SA H1S4 0.9900 . ?
C3SA C4SA 1.521(9) . ?
C3SA H3S3 0.9900 . ?
C3SA H3S4 0.9900 . ?
C4SA H4S4 0.9800 . ?
C4SA H4S5 0.9800 . ?
C4SA H4S6 0.9800 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C2S H2S4 0.9800 . ?
C2S H2S5 0.9800 . ?
C2S H2S6 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
N3 U1 N1 C15 -145.4(2) . . . . ?
N2 U1 N1 C15 -161.7(3) . . . . ?
C8 U1 N1 C15 98.3(2) . . . . ?
C1 U1 N1 C15 -30.1(3) . . . . ?
C2 U1 N1 C15 1.8(3) . . . . ?
C3 U1 N1 C15 21.9(3) . . . . ?
N3 U1 N1 C27 33.5(3) . . . . ?
N2 U1 N1 C27 17.3(2) . . . . ?
C8 U1 N1 C27 -82.7(3) . . . . ?
C1 U1 N1 C27 148.9(3) . . . . ?
C2 U1 N1 C27 -179.2(3) . . . . ?
C3 U1 N1 C27 -159.1(2) . . . . ?
N3 U1 N2 C32 8.8(2) . . . . ?
N1 U1 N2 C32 175.3(2) . . . . ?
C8 U1 N2 C32 -87.8(2) . . . . ?
C1 U1 N2 C32 89.3(2) . . . . ?
C2 U1 N2 C32 110.7(3) . . . . ?
C3 U1 N2 C32 -17.6(5) . . . . ?
N3 U1 N2 C28 -175.9(2) . . . . ?
N1 U1 N2 C28 -9.3(2) . . . . ?
C8 U1 N2 C28 87.6(2) . . . . ?
C1 U1 N2 C28 -95.4(2) . . . . ?
C2 U1 N2 C28 -73.9(4) . . . . ?
C3 U1 N2 C28 157.7(4) . . . . ?
N1 U1 N3 C34 134.6(2) . . . . ?
N2 U1 N3 C34 150.8(2) . . . . ?
C8 U1 N3 C34 -109.0(2) . . . . ?
C1 U1 N3 C34 17.5(2) . . . . ?
C2 U1 N3 C34 -10.1(2) . . . . ?
C3 U1 N3 C34 -35.1(2) . . . . ?
N1 U1 N3 C33 -30.2(3) . . . . ?
N2 U1 N3 C33 -14.0(2) . . . . ?
C8 U1 N3 C33 86.2(2) . . . . ?
C1 U1 N3 C33 -147.3(2) . . . . ?
C2 U1 N3 C33 -174.8(2) . . . . ?
C3 U1 N3 C33 160.1(2) . . . . ?
N3 U1 C1 C2 -126.0(2) . . . . ?
N1 U1 C1 C2 98.2(2) . . . . ?
N2 U1 C1 C2 167.61(17) . . . . ?
C8 U1 C1 C2 -15.8(3) . . . . ?
C3 U1 C1 C2 -28.3(2) . . . . ?
U1 C1 C2 C3 69.0(3) . . . . ?
U1 C1 C2 C7 -100.7(3) . . . . ?
N3 U1 C2 C3 -63.7(3) . . . . ?
N1 U1 C2 C3 143.5(2) . . . . ?
N2 U1 C2 C3 -157.6(3) . . . . ?
C8 U1 C2 C3 40.4(3) . . . . ?
C1 U1 C2 C3 -126.4(3) . . . . ?
N3 U1 C2 C7 178.6(2) . . . . ?
N1 U1 C2 C7 25.8(3) . . . . ?
N2 U1 C2 C7 84.7(4) . . . . ?
C8 U1 C2 C7 -77.3(3) . . . . ?
C1 U1 C2 C7 115.9(3) . . . . ?
C3 U1 C2 C7 -117.7(4) . . . . ?
N3 U1 C2 C1 62.7(2) . . . . ?
N1 U1 C2 C1 -90.1(2) . . . . ?
N2 U1 C2 C1 -31.2(4) . . . . ?
C8 U1 C2 C1 166.8(2) . . . . ?
C3 U1 C2 C1 126.4(3) . . . . ?
C7 C2 C3 C4 -4.1(5) . . . . ?
C1 C2 C3 C4 -174.3(3) . . . . ?
U1 C2 C3 C4 -117.0(3) . . . . ?
C7 C2 C3 U1 112.9(3) . . . . ?
C1 C2 C3 U1 -57.2(2) . . . . ?
N3 U1 C3 C4 -123.5(4) . . . . ?
N1 U1 C3 C4 66.3(4) . . . . ?
N2 U1 C3 C4 -98.9(6) . . . . ?
C8 U1 C3 C4 -25.3(4) . . . . ?
C1 U1 C3 C4 143.8(5) . . . . ?
C2 U1 C3 C4 111.9(5) . . . . ?
N3 U1 C3 C2 124.6(2) . . . . ?
N1 U1 C3 C2 -45.6(3) . . . . ?
N2 U1 C3 C2 149.2(4) . . . . ?
C8 U1 C3 C2 -137.2(3) . . . . ?
C1 U1 C3 C2 31.8(2) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
U1 C3 C4 C5 -78.9(5) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C5 C6 C7 -0.6(7) . . . . ?
C5 C6 C7 C2 -2.4(6) . . . . ?
C3 C2 C7 C6 4.7(5) . . . . ?
C1 C2 C7 C6 174.7(3) . . . . ?
U1 C2 C7 C6 102.5(4) . . . . ?
N3 U1 C8 C9 -58.2(2) . . . . ?
N1 U1 C8 C9 77.7(2) . . . . ?
N2 U1 C8 C9 10.0(2) . . . . ?
C1 U1 C8 C9 -167.4(2) . . . . ?
C2 U1 C8 C9 -175.5(2) . . . . ?
C3 U1 C8 C9 -157.2(3) . . . . ?
U1 C8 C9 C14 94.6(3) . . . . ?
U1 C8 C9 C10 -80.2(3) . . . . ?
C14 C9 C10 C11 -3.2(6) . . . . ?
C8 C9 C10 C11 171.8(4) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C11 C12 C13 C14 -1.7(7) . . . . ?
C12 C13 C14 C9 -0.5(6) . . . . ?
C10 C9 C14 C13 3.0(5) . . . . ?
C8 C9 C14 C13 -172.0(3) . . . . ?
C27 N1 C15 C20 82.8(4) . . . . ?
U1 N1 C15 C20 -98.1(3) . . . . ?
C27 N1 C15 C16 -97.2(3) . . . . ?
U1 N1 C15 C16 81.9(3) . . . . ?
C20 C15 C16 C17 1.7(4) . . . . ?
N1 C15 C16 C17 -178.3(3) . . . . ?
C20 C15 C16 C21 -176.5(3) . . . . ?
N1 C15 C16 C21 3.5(4) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C21 C16 C17 C18 177.3(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C15 0.2(5) . . . . ?
C18 C19 C20 C24 -177.8(3) . . . . ?
C16 C15 C20 C19 -1.3(5) . . . . ?
N1 C15 C20 C19 178.7(3) . . . . ?
C16 C15 C20 C24 176.6(3) . . . . ?
N1 C15 C20 C24 -3.4(5) . . . . ?
C17 C16 C21 C23 26.6(4) . . . . ?
C15 C16 C21 C23 -155.3(3) . . . . ?
C17 C16 C21 C22 -97.0(4) . . . . ?
C15 C16 C21 C22 81.1(4) . . . . ?
C19 C20 C24 C25 -57.3(5) . . . . ?
C15 C20 C24 C25 124.7(4) . . . . ?
C19 C20 C24 C26 67.7(5) . . . . ?
C15 C20 C24 C26 -110.3(4) . . . . ?
C15 N1 C27 C28 156.8(3) . . . . ?
U1 N1 C27 C28 -22.2(4) . . . . ?
C32 N2 C28 C29 -1.1(4) . . . . ?
U1 N2 C28 C29 -176.5(2) . . . . ?
C32 N2 C28 C27 177.1(3) . . . . ?
U1 N2 C28 C27 1.7(3) . . . . ?
N1 C27 C28 N2 10.9(4) . . . . ?
N1 C27 C28 C29 -170.9(3) . . . . ?
N2 C28 C29 C30 0.8(5) . . . . ?
C27 C28 C29 C30 -177.2(3) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C28 N2 C32 C31 0.7(4) . . . . ?
U1 N2 C32 C31 176.0(2) . . . . ?
C28 N2 C32 C33 -178.7(3) . . . . ?
U1 N2 C32 C33 -3.3(3) . . . . ?
C30 C31 C32 N2 0.1(5) . . . . ?
C30 C31 C32 C33 179.4(3) . . . . ?
C34 N3 C33 C32 -148.1(3) . . . . ?
U1 N3 C33 C32 17.2(4) . . . . ?
N2 C32 C33 N3 -7.3(4) . . . . ?
C31 C32 C33 N3 173.4(3) . . . . ?
C33 N3 C34 C39 -104.5(3) . . . . ?
U1 N3 C34 C39 89.0(3) . . . . ?
C33 N3 C34 C35 77.9(3) . . . . ?
U1 N3 C34 C35 -88.6(3) . . . . ?
C39 C34 C35 C36 -1.0(4) . . . . ?
N3 C34 C35 C36 176.6(3) . . . . ?
C39 C34 C35 C40 178.2(3) . . . . ?
N3 C34 C35 C40 -4.2(4) . . . . ?
C34 C35 C36 C37 1.5(5) . . . . ?
C40 C35 C36 C37 -177.7(3) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C37 C38 C39 C34 1.5(5) . . . . ?
C37 C38 C39 C43 179.0(3) . . . . ?
C35 C34 C39 C38 -0.4(4) . . . . ?
N3 C34 C39 C38 -178.0(3) . . . . ?
C35 C34 C39 C43 -177.9(3) . . . . ?
N3 C34 C39 C43 4.5(4) . . . . ?
C36 C35 C40 C41 -55.5(4) . . . . ?
C34 C35 C40 C41 125.3(3) . . . . ?
C36 C35 C40 C42 68.2(4) . . . . ?
C34 C35 C40 C42 -111.1(3) . . . . ?
C38 C39 C43 C45 34.8(4) . . . . ?
C34 C39 C43 C45 -147.8(3) . . . . ?
C38 C39 C43 C44 -88.8(4) . . . . ?
C34 C39 C43 C44 88.6(4) . . . . ?
C3S O1S C1S C2S 173.0(9) . . . . ?
C1S O1S C3S C4S -178.5(10) . . . . ?
C3SA O2S C1SA C2S 176.0(19) . . . . ?
C1SA O2S C3SA C4SA -174(2) . . . . ?
O2S C1SA C2S C1S 173(5) . . . . ?
O1S C1S C2S C1SA -5(3) . . . . ?
