 
data_EJC_05_177_Et2OPent_0m

_publ_contact_author_name     'Zeller, Matthias'
_publ_contact_author_address
;       Department of Chemistry
        Purdue University
        560 Oval Dr.
        W. Lafayette
        IN 47907-2084
        USA
;
_publ_contact_author_email      'zeller4@purdue.edu'
_publ_contact_author_fax        '1(765)4940239'
_publ_contact_author_phone      '1(765)4944572'


# The loop structure below should contain the names and addresses and footnotes
# of all authors, in the relevant order of publication. Repeat as necessary

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote

        'Zeller, Matthias'
;       Department of Chemistry
        Purdue University
        560 Oval Dr.
        W. Lafayette
        IN 47907-2084
        USA
;
;
?
;

        'Coughlin, Ezra'
;       Department of Chemistry
        Purdue University
        560 Oval Dr.
        W. Lafayette
        IN 47907-2084
        USA
;
;
?
;

        'Bart, Suzanne'
;       Department of Chemistry
        Purdue University
        560 Oval Dr.
        W. Lafayette
        IN 47907-2084
        USA
;
;
?
;

_publ_section_references
;
Bruker (2016). Apex3 v2016.9-0, Saint V8.34A, SAINT V8.37A, Bruker AXS 
Inc.: Madison (WI), USA, 2013/2014.

Hübschle, C. B., Sheldrick, G. M. and Dittrich, B. (2011). J. Appl. Cryst., 
44, 1281--1284.

Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. 
Cryst. 48, 3--10.

Sheldrick, G.M. (2008). Acta Cryst., A64, 112--122.

Sheldrick, G. M. (2019). SHELXL2019. University of Göttingen, Germany.

Sheldrick G. M. (2015). "Crystal structure refinement with SHELXL", Acta Cryst., 
C71, 3-8.
;

_publ_section_acknowledgements
;
This material is based upon work supported by the National Science Foundation 
through the Major Research Instrumentation Program under Grant No. CHE 1625543.
(Funding for the single crystal X-ray diffractometer).
;
 
_audit_creation_method            'SHELXL-2019/3'
_shelx_SHELXL_version_number      '2019/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C76 H125 K4 N5 O4 U' 
_chemical_formula_weight          1567.23

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'
 'K'  'K'   0.2009   0.2494
 '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'
 'O'  'O'   0.0106   0.0060
 '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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            73
_space_group_name_H-M_alt         'I b c a'
_space_group_name_Hall            '-I 2b 2c'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y+1/2, z'
 'x, -y, -z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1, z+1/2'
 'x+1/2, -y+1/2, -z+1'
 '-x+1/2, y+1, -z+1'
 '-x, -y, -z'
 'x, y-1/2, -z'
 '-x, y, z-1/2'
 'x, -y-1/2, z-1/2'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y, -z+1/2'
 '-x+1/2, y+1/2, z'
 'x+1/2, -y, z'
 
_cell_length_a                    23.0613(9)
_cell_length_b                    21.5918(8)
_cell_length_c                    31.8077(12)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      15838.2(10)
_cell_formula_units_Z             8
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     9877
_cell_measurement_theta_min       2.1817
_cell_measurement_theta_max       40.3226
 
_exptl_crystal_description        Cube
_exptl_crystal_colour             Black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.315          
_exptl_crystal_F_000              6528
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.200
_exptl_crystal_size_min           0.200
_exptl_absorpt_coefficient_mu     2.307
_shelx_estimated_absorpt_T_min    0.655
_shelx_estimated_absorpt_T_max    0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_T_max  0.5699
_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_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'sealed tube X-ray source'
_diffrn_radiation_monochromator   'Triumph curved graphite crystal'
_diffrn_measurement_device_type   'Bruker AXS D8 Quest CMOS diffractometer' 
_diffrn_measurement_method        'omega and phi scans'
_diffrn_detector_area_resol_mean  7.4074
_diffrn_reflns_number             106186
_diffrn_reflns_av_unetI/netI      0.0123
_diffrn_reflns_av_R_equivalents   0.0216
_diffrn_reflns_limit_h_min        -32
_diffrn_reflns_limit_h_max        32
_diffrn_reflns_limit_k_min        -29
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        -44
_diffrn_reflns_limit_l_max        44
_diffrn_reflns_theta_min          2.561
_diffrn_reflns_theta_max          29.573
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              11097
_reflns_number_gt                 8978
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Apex3 v2016.9-0 (Bruker, 2016)' 
_computing_cell_refinement        'SAINT V8.37A (Bruker, 2016)' 
_computing_data_reduction         'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement 
;  
SHELXL-2019/2 (Sheldrick, 2015a, 2019), 
SHELXLE Rev1737 (Hübschle et al., 2011)
;  
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0115P)²+54.0053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          11097
_refine_ls_number_parameters      422
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0345
_refine_ls_R_factor_gt            0.0248
_refine_ls_wR_factor_ref          0.0572
_refine_ls_wR_factor_gt           0.0503
_refine_ls_goodness_of_fit_ref    1.076
_refine_ls_restrained_S_all       1.076
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
U1 U 0.000000 0.250000 0.10449(2) 0.01581(3) Uani 1 2 d S T P . .
K1 K 0.02223(2) 0.07821(2) 0.13550(2) 0.03874(12) Uani 1 1 d . . . . .
K2 K 0.16078(2) 0.27080(2) 0.10251(2) 0.03558(11) Uani 1 1 d . . . . .
O1 O 0.02122(10) -0.04264(8) 0.14545(7) 0.0497(5) Uani 1 1 d . . . . .
O2 O 0.27614(8) 0.30301(9) 0.11117(6) 0.0436(4) Uani 1 1 d . . . . .
N1 N 0.000000 0.250000 0.03915(6) 0.0180(4) Uani 1 2 d S T P . .
N2 N -0.05472(8) 0.16968(7) 0.10918(5) 0.0230(3) Uani 1 1 d . . . . .
N3 N 0.07299(8) 0.19336(7) 0.12748(5) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.000000 0.250000 -0.00385(8) 0.0185(4) Uani 1 2 d S T P . .
C2 C -0.04872(9) 0.27159(9) -0.02826(6) 0.0241(4) Uani 1 1 d . . . . .
C3 C -0.04773(11) 0.27027(11) -0.07194(7) 0.0323(5) Uani 1 1 d . . . . .
H3 H -0.081042 0.283781 -0.086927 0.039 Uiso 1 1 calc R U . . .
C4 C 0.000000 0.250000 -0.09435(10) 0.0357(7) Uani 1 2 d S T P . .
H4 H 0.000001 0.250001 -0.124220 0.043 Uiso 1 2 calc R U P . .
C5 C -0.14792(11) 0.24546(12) -0.00101(9) 0.0402(5) Uani 1 1 d . . . . .
H5A H -0.158511 0.228542 -0.028547 0.060 Uiso 1 1 calc R U . . .
H5B H -0.182424 0.262911 0.012519 0.060 Uiso 1 1 calc R U . . .
H5C H -0.131991 0.212361 0.016630 0.060 Uiso 1 1 calc R U . . .
C6 C -0.10244(9) 0.29622(10) -0.00666(7) 0.0276(4) Uani 1 1 d . . . . .
H6 H -0.090867 0.311108 0.021899 0.033 Uiso 1 1 calc R U . . .
C7 C -0.12944(11) 0.35091(12) -0.03033(8) 0.0376(5) Uani 1 1 d . . . . .
H7A H -0.098957 0.380365 -0.038142 0.056 Uiso 1 1 calc R U . . .
H7B H -0.157847 0.371559 -0.012207 0.056 Uiso 1 1 calc R U . . .
H7C H -0.148765 0.335766 -0.055769 0.056 Uiso 1 1 calc R U . . .
C8 C -0.08834(9) 0.11770(9) 0.10446(7) 0.0238(4) Uani 1 1 d . . . . .
C9 C -0.09102(9) 0.08484(9) 0.06463(7) 0.0262(4) Uani 1 1 d . . . . .
C10 C -0.12368(11) 0.03123(10) 0.06074(8) 0.0370(5) Uani 1 1 d . . . . .
H10 H -0.123859 0.010024 0.034569 0.044 Uiso 1 1 calc R U . . .
C11 C -0.15615(12) 0.00749(12) 0.09381(9) 0.0448(6) Uani 1 1 d . . . . .
H11 H -0.178525 -0.029085 0.090295 0.054 Uiso 1 1 calc R U . . .
C12 C -0.15521(11) 0.03814(11) 0.13185(9) 0.0395(5) Uani 1 1 d . . . . .
H12 H -0.177408 0.022123 0.154540 0.047 Uiso 1 1 calc R U . . .
C13 C -0.12274(10) 0.09189(10) 0.13814(7) 0.0303(4) Uani 1 1 d . . . . .
C14 C -0.09945(15) 0.07669(15) 0.21491(9) 0.0566(8) Uani 1 1 d . . . . .
H14A H -0.125263 0.040845 0.217541 0.085 Uiso 1 1 calc R U . . .
H14B H -0.096935 0.098099 0.242017 0.085 Uiso 1 1 calc R U . . .
H14C H -0.060752 0.062715 0.206432 0.085 Uiso 1 1 calc R U . . .
C15 C -0.12354(12) 0.12111(12) 0.18169(7) 0.0376(5) Uani 1 1 d . . . . .
H15 H -0.098184 0.158670 0.181035 0.045 Uiso 1 1 calc R U . . .
C16 C -0.18477(14) 0.14150(15) 0.19499(9) 0.0531(7) Uani 1 1 d . . . . .
H16A H -0.200090 0.171019 0.174390 0.080 Uiso 1 1 calc R U . . .
H16B H -0.182983 0.161247 0.222697 0.080 Uiso 1 1 calc R U . . .
H16C H -0.210229 0.105215 0.196344 0.080 Uiso 1 1 calc R U . . .
C17 C 0.00594(10) 0.08316(12) 0.03024(9) 0.0380(5) Uani 1 1 d . . . . .
H17A H 0.004950 0.038698 0.036404 0.057 Uiso 1 1 calc R U . . .
H17B H 0.027151 0.104771 0.052548 0.057 Uiso 1 1 calc R U . . .
H17C H 0.025429 0.089994 0.003261 0.057 Uiso 1 1 calc R U . . .
C18 C -0.05561(9) 0.10797(9) 0.02795(7) 0.0273(4) Uani 1 1 d . . . . .
H18 H -0.053281 0.154067 0.030433 0.033 Uiso 1 1 calc R U . . .
C19 C -0.08152(12) 0.09336(12) -0.01518(8) 0.0387(5) Uani 1 1 d . . . . .
H19A H -0.062085 0.118387 -0.036676 0.058 Uiso 1 1 calc R U . . .
H19B H -0.123046 0.103014 -0.015020 0.058 Uiso 1 1 calc R U . . .
H19C H -0.076049 0.049320 -0.021487 0.058 Uiso 1 1 calc R U . . .
C20 C 0.11594(10) 0.16386(9) 0.14915(7) 0.0271(4) Uani 1 1 d . . . . .
C21 C 0.12150(11) 0.16984(11) 0.19462(7) 0.0342(5) Uani 1 1 d . . . . .
C22 C 0.16437(13) 0.13811(14) 0.21644(9) 0.0473(7) Uani 1 1 d . . . . .
H22 H 0.166826 0.143449 0.246035 0.057 Uiso 1 1 calc R U . . .
C23 C 0.20370(13) 0.09900(14) 0.19697(9) 0.0513(7) Uani 1 1 d . . . . .
H23 H 0.232166 0.077311 0.212766 0.062 Uiso 1 1 calc R U . . .
C24 C 0.20019(12) 0.09264(12) 0.15412(9) 0.0413(6) Uani 1 1 d . . . . .
H24 H 0.226875 0.065929 0.140373 0.050 Uiso 1 1 calc R U . . .
C25 C 0.15891(10) 0.12389(10) 0.12988(7) 0.0295(4) Uani 1 1 d . . . . .
C26 C 0.02372(13) 0.16696(15) 0.22594(9) 0.0503(7) Uani 1 1 d . . . . .
H26A H -0.002050 0.187832 0.245931 0.075 Uiso 1 1 calc R U . . .
H26B H 0.035459 0.126749 0.237414 0.075 Uiso 1 1 calc R U . . .
H26C H 0.003269 0.160712 0.199267 0.075 Uiso 1 1 calc R U . . .
C27 C 0.07731(12) 0.20676(12) 0.21850(7) 0.0389(5) Uani 1 1 d . . . . .
H27 H 0.065615 0.242731 0.200601 0.047 Uiso 1 1 calc R U . . .
C28 C 0.09959(16) 0.23221(15) 0.26048(9) 0.0576(8) Uani 1 1 d . . . . .
H28A H 0.136108 0.254406 0.255882 0.086 Uiso 1 1 calc R U . . .
H28B H 0.106101 0.197850 0.280051 0.086 Uiso 1 1 calc R U . . .
H28C H 0.070800 0.260646 0.272357 0.086 Uiso 1 1 calc R U . . .
C29 C 0.14995(12) 0.04637(12) 0.07031(10) 0.0448(6) Uani 1 1 d . . . . .
H29A H 0.149387 0.042694 0.039604 0.067 Uiso 1 1 calc R U . . .
H29B H 0.112445 0.033208 0.081705 0.067 Uiso 1 1 calc R U . . .
H29C H 0.180731 0.020013 0.081769 0.067 Uiso 1 1 calc R U . . .
C30 C 0.16139(9) 0.11399(10) 0.08261(7) 0.0303(4) Uani 1 1 d . . . . .
H30 H 0.131118 0.140567 0.069138 0.036 Uiso 1 1 calc R U . . .
C31 C 0.22098(10) 0.13287(12) 0.06512(8) 0.0375(5) Uani 1 1 d . . . . .
H31A H 0.221701 0.126093 0.034658 0.056 Uiso 1 1 calc R U . . .
H31B H 0.251237 0.107785 0.078457 0.056 Uiso 1 1 calc R U . . .
H31C H 0.227971 0.176765 0.071093 0.056 Uiso 1 1 calc R U . . .
C32 C -0.06609(17) -0.10574(16) 0.15462(11) 0.0650(9) Uani 1 1 d . . . . .
H32A H -0.098721 -0.123305 0.138885 0.098 Uiso 1 1 calc R U . . .
H32B H -0.080521 -0.074590 0.174434 0.098 Uiso 1 1 calc R U . . .
H32C H -0.046296 -0.138755 0.170137 0.098 Uiso 1 1 calc R U . . .
C33 C -0.02453(16) -0.07610(14) 0.12471(10) 0.0566(8) Uani 1 1 d . . . . .
H33A H -0.007171 -0.108564 0.106691 0.068 Uiso 1 1 calc R U . . .
H33B H -0.046094 -0.047261 0.106247 0.068 Uiso 1 1 calc R U . . .
C34 C 0.06493(18) -0.08034(17) 0.16167(15) 0.0789(12) Uani 1 1 d . . . . .
H34A H 0.084357 -0.102728 0.138452 0.095 Uiso 1 1 calc R U . . .
H34B H 0.047824 -0.111378 0.180938 0.095 Uiso 1 1 calc R U . . .
C35 C 0.1075(2) -0.0427(2) 0.18444(16) 0.0975(16) Uani 1 1 d . . . . .
H35A H 0.138454 -0.069505 0.195155 0.146 Uiso 1 1 calc R U . . .
H35B H 0.088408 -0.021779 0.208008 0.146 Uiso 1 1 calc R U . . .
H35C H 0.124047 -0.011781 0.165375 0.146 Uiso 1 1 calc R U . . .
C36 C 0.29518(16) 0.21981(15) 0.15805(11) 0.0624(9) Uani 1 1 d . . . . .
H36A H 0.297085 0.191327 0.134104 0.094 Uiso 1 1 calc R U . . .
H36B H 0.255372 0.221300 0.168784 0.094 Uiso 1 1 calc R U . . .
H36C H 0.321241 0.205303 0.180306 0.094 Uiso 1 1 calc R U . . .
C37 C 0.31326(13) 0.28316(15) 0.14425(10) 0.0502(7) Uani 1 1 d . . . . .
H37A H 0.310680 0.312372 0.168170 0.060 Uiso 1 1 calc R U . . .
H37B H 0.353942 0.282291 0.134329 0.060 Uiso 1 1 calc R U . . .
C38 C 0.29278(12) 0.36204(15) 0.09509(9) 0.0482(7) Uani 1 1 d . . . . .
H38A H 0.334013 0.361077 0.086449 0.058 Uiso 1 1 calc R U . . .
H38B H 0.288237 0.393973 0.117186 0.058 Uiso 1 1 calc R U . . .
C39 C 0.25550(13) 0.37768(15) 0.05819(9) 0.0495(7) Uani 1 1 d . . . . .
H39A H 0.268903 0.416548 0.045597 0.074 Uiso 1 1 calc R U . . .
H39B H 0.215203 0.382370 0.067443 0.074 Uiso 1 1 calc R U . . .
H39C H 0.257931 0.344383 0.037331 0.074 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 N1 2.078(2) . ?
U1 N2 2.1501(16) 2 ?
U1 N2 2.1501(16) . ?
U1 N3 2.2054(17) . ?
U1 N3 2.2055(17) 2 ?
U1 K2 3.7355(5) 2 ?
U1 K1 3.8722(5) 2 ?
K1 O1 2.6287(18) . ?
K1 N3 2.7600(17) . ?
K1 N2 2.7840(17) . ?
K1 C8 2.864(2) . ?
K1 C20 2.877(2) . ?
K1 C25 3.308(2) . ?
K1 C13 3.357(2) . ?
K1 C17 3.371(3) . ?
K1 C9 3.453(2) . ?
K1 C26 3.457(3) . ?
K1 C33 3.519(3) . ?
K2 N3 2.7433(18) . ?
K2 O2 2.7635(18) . ?
K2 N2 2.7709(18) 2 ?
K2 C8 2.931(2) 2 ?
K2 C20 2.933(2) . ?
K2 C25 3.290(2) . ?
K2 C13 3.293(2) 2 ?
K2 C5 3.325(3) 2 ?
K2 C30 3.444(2) . ?
K2 C39 3.476(3) . ?
K2 C31 3.494(3) . ?
K2 C15 3.539(2) 2 ?
O1 C34 1.395(4) . ?
O1 C33 1.439(4) . ?
O2 C37 1.423(3) . ?
O2 C38 1.426(3) . ?
N1 C1 1.368(3) . ?
N2 C8 1.372(2) . ?
N3 C20 1.365(3) . ?
C1 C2 1.443(2) . ?
C1 C2 1.443(2) 2 ?
C2 C3 1.390(3) . ?
C2 C6 1.513(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.528(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.532(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.445(3) . ?
C8 C9 1.453(3) . ?
C9 C10 1.387(3) . ?
C9 C18 1.509(3) . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C15 1.522(3) . ?
C14 C15 1.531(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.538(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.519(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.529(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.450(3) . ?
C20 C21 1.458(3) . ?
C21 C22 1.389(3) . ?
C21 C27 1.500(4) . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(3) . ?
C24 H24 0.9500 . ?
C25 C30 1.520(3) . ?
C26 C27 1.524(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.533(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.534(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.537(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.494(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.465(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.496(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.494(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
 
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
N1 U1 N2 93.98(4) . 2 ?
N1 U1 N2 93.98(4) . . ?
N2 U1 N2 172.05(9) 2 . ?
N1 U1 N3 109.37(5) . . ?
N2 U1 N3 88.64(6) 2 . ?
N2 U1 N3 88.72(6) . . ?
N1 U1 N3 109.37(5) . 2 ?
N2 U1 N3 88.72(6) 2 2 ?
N2 U1 N3 88.64(6) . 2 ?
N3 U1 N3 141.26(9) . 2 ?
N1 U1 K2 89.033(9) . 2 ?
N2 U1 K2 132.90(5) 2 2 ?
N2 U1 K2 47.28(5) . 2 ?
N3 U1 K2 134.15(4) . 2 ?
N3 U1 K2 46.74(4) 2 2 ?
N1 U1 K1 104.756(9) . 2 ?
N2 U1 K1 44.55(5) 2 2 ?
N2 U1 K1 132.63(5) . 2 ?
N3 U1 K1 123.21(4) . 2 ?
N3 U1 K1 44.22(4) 2 2 ?
K2 U1 K1 89.314(11) 2 2 ?
O1 K1 N3 155.39(7) . . ?
O1 K1 N2 137.29(6) . . ?
N3 K1 N2 66.64(5) . . ?
O1 K1 C8 109.22(6) . . ?
N3 K1 C8 94.45(5) . . ?
N2 K1 C8 28.08(5) . . ?
O1 K1 C20 128.79(7) . . ?
N3 K1 C20 27.92(5) . . ?
N2 K1 C20 93.91(6) . . ?
C8 K1 C20 121.96(6) . . ?
O1 K1 C25 108.12(6) . . ?
N3 K1 C25 47.33(5) . . ?
N2 K1 C25 112.31(5) . . ?
C8 K1 C25 137.81(6) . . ?
C20 K1 C25 25.94(6) . . ?
O1 K1 C13 94.33(6) . . ?
N3 K1 C13 110.21(5) . . ?
N2 K1 C13 46.40(5) . . ?
C8 K1 C13 25.30(5) . . ?
C20 K1 C13 133.44(6) . . ?
C25 K1 C13 157.53(5) . . ?
O1 K1 C17 98.64(7) . . ?
N3 K1 C17 85.81(6) . . ?
N2 K1 C17 66.91(6) . . ?
C8 K1 C17 63.19(6) . . ?
C20 K1 C17 102.31(6) . . ?
C25 K1 C17 92.47(6) . . ?
C13 K1 C17 84.90(6) . . ?
O1 K1 C9 96.50(6) . . ?
N3 K1 C9 102.89(5) . . ?
N2 K1 C9 44.94(5) . . ?
C8 K1 C9 24.39(5) . . ?
C20 K1 C9 129.79(6) . . ?
C25 K1 C9 132.31(6) . . ?
C13 K1 C9 42.22(5) . . ?
C17 K1 C9 42.78(6) . . ?
O1 K1 C26 116.75(7) . . ?
N3 K1 C26 64.74(6) . . ?
N2 K1 C26 82.14(6) . . ?
C8 K1 C26 97.51(7) . . ?
C20 K1 C26 60.70(7) . . ?
C25 K1 C26 82.54(7) . . ?
C13 K1 C26 86.57(7) . . ?
C17 K1 C26 144.11(7) . . ?
C9 K1 C26 121.86(6) . . ?
O1 K1 C33 21.42(8) . . ?
N3 K1 C33 166.91(7) . . ?
N2 K1 C33 116.56(7) . . ?
C8 K1 C33 88.59(7) . . ?
C20 K1 C33 148.59(8) . . ?
C25 K1 C33 124.69(7) . . ?
C13 K1 C33 77.33(7) . . ?
C17 K1 C33 84.21(7) . . ?
C9 K1 C33 75.16(7) . . ?
C26 K1 C33 127.52(8) . . ?
N3 K2 O2 146.61(6) . . ?
N3 K2 N2 66.99(5) . 2 ?
O2 K2 N2 136.50(6) . 2 ?
N3 K2 C8 94.24(5) . 2 ?
O2 K2 C8 109.87(6) . 2 ?
N2 K2 C8 27.67(5) 2 2 ?
N3 K2 C20 27.56(5) . . ?
O2 K2 C20 119.15(6) . . ?
N2 K2 C20 90.88(6) 2 . ?
C8 K2 C20 115.79(6) 2 . ?
N3 K2 C25 47.62(5) . . ?
O2 K2 C25 103.23(6) . . ?
N2 K2 C25 114.54(5) 2 . ?
C8 K2 C25 141.17(6) 2 . ?
C20 K2 C25 26.15(6) . . ?
N3 K2 C13 104.63(6) . 2 ?
O2 K2 C13 89.74(6) . 2 ?
N2 K2 C13 47.23(5) 2 2 ?
C8 K2 C13 26.02(6) 2 2 ?
C20 K2 C13 116.16(6) . 2 ?
C25 K2 C13 140.68(6) . 2 ?
N3 K2 C5 99.01(6) . 2 ?
O2 K2 C5 102.19(6) . 2 ?
N2 K2 C5 92.64(6) 2 2 ?
C8 K2 C5 93.26(6) 2 2 ?
C20 K2 C5 112.73(6) . 2 ?
C25 K2 C5 99.15(6) . 2 ?
C13 K2 C5 114.34(6) 2 2 ?
N3 K2 C30 57.12(5) . . ?
O2 K2 C30 105.17(6) . . ?
N2 K2 C30 118.27(5) 2 . ?
C8 K2 C30 144.45(6) 2 . ?
C20 K2 C30 47.20(6) . . ?
C25 K2 C30 25.96(6) . . ?
C13 K2 C30 161.68(6) 2 . ?
C5 K2 C30 73.41(6) 2 . ?
N3 K2 C39 170.33(6) . . ?
O2 K2 C39 42.98(6) . . ?
N2 K2 C39 106.13(6) 2 . ?
C8 K2 C39 79.71(6) 2 . ?
C20 K2 C39 161.68(7) . . ?
C25 K2 C39 139.08(7) . . ?
C13 K2 C39 73.10(7) 2 . ?
C5 K2 C39 74.01(7) 2 . ?
C30 K2 C39 125.13(7) . . ?
N3 K2 C31 82.66(6) . . ?
O2 K2 C31 82.30(6) . . ?
N2 K2 C31 140.53(6) 2 . ?
C8 K2 C31 159.01(6) 2 . ?
C20 K2 C31 68.98(6) . . ?
C25 K2 C31 43.40(6) . . ?
C13 K2 C31 172.00(6) 2 . ?
C5 K2 C31 66.94(6) 2 . ?
C30 K2 C31 25.59(5) . . ?
C39 K2 C31 100.26(7) . . ?
N3 K2 C15 90.96(6) . 2 ?
O2 K2 C15 89.81(6) . 2 ?
N2 K2 C15 54.94(6) 2 2 ?
C8 K2 C15 45.98(6) 2 2 ?
C20 K2 C15 94.23(6) . 2 ?
C25 K2 C15 116.38(6) . 2 ?
C13 K2 C15 25.42(6) 2 2 ?
C5 K2 C15 138.83(6) 2 2 ?
C30 K2 C15 141.26(6) . 2 ?
C39 K2 C15 90.19(7) . 2 ?
C31 K2 C15 154.23(6) . 2 ?
C34 O1 C33 114.0(3) . . ?
C34 O1 K1 128.1(2) . . ?
C33 O1 K1 116.72(17) . . ?
C37 O2 C38 111.9(2) . . ?
C37 O2 K2 125.26(17) . . ?
C38 O2 K2 116.64(16) . . ?
C1 N1 U1 180.0 . . ?
C8 N2 U1 169.64(14) . . ?
C8 N2 K2 82.67(11) . 2 ?
U1 N2 K2 97.97(6) . 2 ?
C8 N2 K1 79.21(11) . . ?
U1 N2 K1 102.65(7) . . ?
K2 N2 K1 156.16(7) 2 . ?
C20 N3 U1 168.64(15) . . ?
C20 N3 K2 83.98(12) . . ?
U1 N3 K2 97.43(6) . . ?
C20 N3 K1 80.83(11) . . ?
U1 N3 K1 101.92(6) . . ?
K2 N3 K1 152.73(7) . . ?
N1 C1 C2 122.55(12) . . ?
N1 C1 C2 122.54(12) . 2 ?
C2 C1 C2 114.9(2) . 2 ?
C3 C2 C1 121.2(2) . . ?
C3 C2 C6 118.32(19) . . ?
C1 C2 C6 120.44(18) . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C3 117.9(3) 2 . ?
C3 C4 H4 121.0 2 . ?
C3 C4 H4 121.0 . . ?
C6 C5 K2 104.69(16) . 2 ?
C6 C5 H5A 109.5 . . ?
K2 C5 H5A 145.5 2 . ?
C6 C5 H5B 109.5 . . ?
K2 C5 H5B 62.2 2 . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
K2 C5 H5C 52.4 2 . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 C5 111.31(18) . . ?
C2 C6 C7 112.36(18) . . ?
C5 C6 C7 109.38(19) . . ?
C2 C6 H6 107.9 . . ?
C5 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C13 122.98(19) . . ?
N2 C8 C9 121.25(18) . . ?
C13 C8 C9 115.77(18) . . ?
N2 C8 K1 72.71(11) . . ?
C13 C8 K1 96.80(13) . . ?
C9 C8 K1 101.13(13) . . ?
N2 C8 K2 69.66(11) . 2 ?
C13 C8 K2 91.12(13) . 2 ?
C9 C8 K2 111.00(13) . 2 ?
K1 C8 K2 139.39(7) . 2 ?
C10 C9 C8 120.6(2) . . ?
C10 C9 C18 120.1(2) . . ?
C8 C9 C18 119.30(17) . . ?
C10 C9 K1 115.76(15) . . ?
C8 C9 K1 54.48(10) . . ?
C18 C9 K1 96.27(12) . . ?
C9 C10 C11 122.2(2) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 118.6(2) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 122.2(2) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C8 120.6(2) . . ?
C12 C13 C15 117.9(2) . . ?
C8 C13 C15 121.43(19) . . ?
C12 C13 K2 123.82(17) . 2 ?
C8 C13 K2 62.86(11) . 2 ?
C15 C13 K2 86.38(13) . 2 ?
C12 C13 K1 117.23(16) . . ?
C8 C13 K1 57.90(11) . . ?
C15 C13 K1 94.08(14) . . ?
K2 C13 K1 109.62(6) 2 . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C14 111.3(2) . . ?
C13 C15 C16 112.3(2) . . ?
C14 C15 C16 108.8(2) . . ?
C13 C15 K2 68.21(12) . 2 ?
C14 C15 K2 172.76(19) . 2 ?
C16 C15 K2 77.54(15) . 2 ?
C13 C15 H15 108.1 . . ?
C14 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
K2 C15 H15 65.9 2 . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 K1 99.39(14) . . ?
C18 C17 H17A 109.5 . . ?
K1 C17 H17A 76.9 . . ?
C18 C17 H17B 109.5 . . ?
K1 C17 H17B 40.6 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
K1 C17 H17C 145.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 C17 110.59(19) . . ?
C9 C18 C19 114.45(18) . . ?
C17 C18 C19 109.61(19) . . ?
C9 C18 H18 107.3 . . ?
C17 C18 H18 107.3 . . ?
C19 C18 H18 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C25 124.09(19) . . ?
N3 C20 C21 121.6(2) . . ?
C25 C20 C21 114.33(19) . . ?
N3 C20 K1 71.25(11) . . ?
C25 C20 K1 93.84(13) . . ?
C21 C20 K1 105.83(14) . . ?
N3 C20 K2 68.46(11) . . ?
C25 C20 K2 90.79(13) . . ?
C21 C20 K2 113.65(14) . . ?
K1 C20 K2 133.99(8) . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 C27 119.5(2) . . ?
C20 C21 C27 119.3(2) . . ?
C23 C22 C21 122.9(3) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C24 C23 C22 117.8(2) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C25 122.6(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 121.3(2) . . ?
C24 C25 C30 116.9(2) . . ?
C20 C25 C30 121.85(18) . . ?
C24 C25 K2 127.03(16) . . ?
C20 C25 K2 63.06(11) . . ?
C30 C25 K2 82.72(12) . . ?
C24 C25 K1 118.36(16) . . ?
C20 C25 K1 60.22(11) . . ?
C30 C25 K1 92.72(12) . . ?
K2 C25 K1 108.32(6) . . ?
C27 C26 K1 101.03(16) . . ?
C27 C26 H26A 109.5 . . ?
K1 C26 H26A 142.1 . . ?
C27 C26 H26B 109.5 . . ?
K1 C26 H26B 79.7 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
K1 C26 H26C 36.7 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C26 109.3(2) . . ?
C21 C27 C28 113.8(2) . . ?
C26 C27 C28 109.8(2) . . ?
C21 C27 H27 107.9 . . ?
C26 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C29 112.3(2) . . ?
C25 C30 C31 110.75(19) . . ?
C29 C30 C31 108.3(2) . . ?
C25 C30 K2 71.32(11) . . ?
C29 C30 K2 168.97(16) . . ?
C31 C30 K2 79.02(13) . . ?
C25 C30 H30 108.5 . . ?
C29 C30 H30 108.5 . . ?
C31 C30 H30 108.5 . . ?
K2 C30 H30 60.8 . . ?
C30 C31 K2 75.39(12) . . ?
C30 C31 H31A 109.5 . . ?
K2 C31 H31A 118.1 . . ?
C30 C31 H31B 109.5 . . ?
K2 C31 H31B 127.3 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
K2 C31 H31C 34.4 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 C32 113.2(3) . . ?
O1 C33 K1 41.86(12) . . ?
C32 C33 K1 122.7(2) . . ?
O1 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
K1 C33 H33A 127.1 . . ?
O1 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
K1 C33 H33B 67.4 . . ?
H33A C33 H33B 107.8 . . ?
O1 C34 C35 110.1(3) . . ?
O1 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
O1 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 C36 109.0(2) . . ?
O2 C37 H37A 109.9 . . ?
C36 C37 H37A 109.9 . . ?
O2 C37 H37B 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O2 C38 C39 109.2(2) . . ?
O2 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
O2 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 K2 83.86(16) . . ?
C38 C39 H39A 109.5 . . ?
K2 C39 H39A 158.8 . . ?
C38 C39 H39B 109.5 . . ?
K2 C39 H39B 49.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
K2 C39 H39C 79.8 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
 
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
N1 C1 C2 C3 -179.15(15) . . . . ?
C2 C1 C2 C3 0.85(15) 2 . . . ?
N1 C1 C2 C6 0.7(2) . . . . ?
C2 C1 C2 C6 -179.3(2) 2 . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C6 C2 C3 C4 178.36(18) . . . . ?
C2 C3 C4 C3 0.88(16) . . . 2 ?
C3 C2 C6 C5 85.9(3) . . . . ?
C1 C2 C6 C5 -93.9(2) . . . . ?
C3 C2 C6 C7 -37.1(3) . . . . ?
C1 C2 C6 C7 142.99(18) . . . . ?
K2 C5 C6 C2 115.89(15) 2 . . . ?
K2 C5 C6 C7 -119.36(16) 2 . . . ?
U1 N2 C8 C13 -171.8(7) . . . . ?
K2 N2 C8 C13 -77.54(19) 2 . . . ?
K1 N2 C8 C13 86.90(19) . . . . ?
U1 N2 C8 C9 8.6(9) . . . . ?
K2 N2 C8 C9 102.84(18) 2 . . . ?
K1 N2 C8 C9 -92.73(18) . . . . ?
U1 N2 C8 K1 101.4(8) . . . . ?
K2 N2 C8 K1 -164.44(6) 2 . . . ?
U1 N2 C8 K2 -94.2(8) . . . 2 ?
K1 N2 C8 K2 164.44(6) . . . 2 ?
N2 C8 C9 C10 177.9(2) . . . . ?
C13 C8 C9 C10 -1.8(3) . . . . ?
K1 C8 C9 C10 101.5(2) . . . . ?
K2 C8 C9 C10 -103.8(2) 2 . . . ?
N2 C8 C9 C18 0.7(3) . . . . ?
C13 C8 C9 C18 -178.95(19) . . . . ?
K1 C8 C9 C18 -75.72(19) . . . . ?
K2 C8 C9 C18 79.0(2) 2 . . . ?
N2 C8 C9 K1 76.41(17) . . . . ?
C13 C8 C9 K1 -103.24(18) . . . . ?
K2 C8 C9 K1 154.73(13) 2 . . . ?
C8 C9 C10 C11 1.7(4) . . . . ?
C18 C9 C10 C11 178.8(2) . . . . ?
K1 C9 C10 C11 64.0(3) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C11 C12 C13 C15 -178.4(3) . . . . ?
C11 C12 C13 K2 75.9(3) . . . 2 ?
C11 C12 C13 K1 -67.1(3) . . . . ?
N2 C8 C13 C12 -178.6(2) . . . . ?
C9 C8 C13 C12 1.0(3) . . . . ?
K1 C8 C13 C12 -104.9(2) . . . . ?
K2 C8 C13 C12 115.0(2) 2 . . . ?
N2 C8 C13 C15 -0.3(3) . . . . ?
C9 C8 C13 C15 179.3(2) . . . . ?
K1 C8 C13 C15 73.4(2) . . . . ?
K2 C8 C13 C15 -66.6(2) 2 . . . ?
N2 C8 C13 K2 66.31(17) . . . 2 ?
C9 C8 C13 K2 -114.04(18) . . . 2 ?
K1 C8 C13 K2 140.09(9) . . . 2 ?
N2 C8 C13 K1 -73.78(18) . . . . ?
C9 C8 C13 K1 105.87(18) . . . . ?
K2 C8 C13 K1 -140.09(9) 2 . . . ?
C12 C13 C15 C14 61.1(3) . . . . ?
C8 C13 C15 C14 -117.3(2) . . . . ?
K2 C13 C15 C14 -172.2(2) 2 . . . ?
K1 C13 C15 C14 -62.8(2) . . . . ?
C12 C13 C15 C16 -61.2(3) . . . . ?
C8 C13 C15 C16 120.4(2) . . . . ?
K2 C13 C15 C16 65.45(19) 2 . . . ?
K1 C13 C15 C16 174.90(18) . . . . ?
C12 C13 C15 K2 -126.7(2) . . . 2 ?
C8 C13 C15 K2 54.95(18) . . . 2 ?
K1 C13 C15 K2 109.44(6) . . . 2 ?
C10 C9 C18 C17 -92.9(2) . . . . ?
C8 C9 C18 C17 84.3(2) . . . . ?
K1 C9 C18 C17 31.74(17) . . . . ?
C10 C9 C18 C19 31.5(3) . . . . ?
C8 C9 C18 C19 -151.4(2) . . . . ?
K1 C9 C18 C19 156.13(16) . . . . ?
K1 C17 C18 C9 -32.89(17) . . . . ?
K1 C17 C18 C19 -159.99(15) . . . . ?
U1 N3 C20 C25 -173.3(6) . . . . ?
K2 N3 C20 C25 -75.6(2) . . . . ?
K1 N3 C20 C25 81.7(2) . . . . ?
U1 N3 C20 C21 7.5(9) . . . . ?
K2 N3 C20 C21 105.28(19) . . . . ?
K1 N3 C20 C21 -97.44(19) . . . . ?
U1 N3 C20 K1 105.0(7) . . . . ?
K2 N3 C20 K1 -157.28(6) . . . . ?
U1 N3 C20 K2 -97.7(7) . . . . ?
K1 N3 C20 K2 157.28(6) . . . . ?
N3 C20 C21 C22 178.1(2) . . . . ?
C25 C20 C21 C22 -1.2(3) . . . . ?
K1 C20 C21 C22 100.7(2) . . . . ?
K2 C20 C21 C22 -103.5(2) . . . . ?
N3 C20 C21 C27 3.0(3) . . . . ?
C25 C20 C21 C27 -176.2(2) . . . . ?
K1 C20 C21 C27 -74.4(2) . . . . ?
K2 C20 C21 C27 81.4(2) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C27 C21 C22 C23 174.5(3) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C20 -1.8(4) . . . . ?
C23 C24 C25 C30 178.1(3) . . . . ?
C23 C24 C25 K2 76.3(3) . . . . ?
C23 C24 C25 K1 -72.4(3) . . . . ?
N3 C20 C25 C24 -176.9(2) . . . . ?
C21 C20 C25 C24 2.3(3) . . . . ?
K1 C20 C25 C24 -107.0(2) . . . . ?
K2 C20 C25 C24 118.8(2) . . . . ?
N3 C20 C25 C30 3.2(3) . . . . ?
C21 C20 C25 C30 -177.6(2) . . . . ?
K1 C20 C25 C30 73.1(2) . . . . ?
K2 C20 C25 C30 -61.1(2) . . . . ?
N3 C20 C25 K2 64.28(18) . . . . ?
C21 C20 C25 K2 -116.52(19) . . . . ?
K1 C20 C25 K2 134.19(8) . . . . ?
N3 C20 C25 K1 -69.91(18) . . . . ?
C21 C20 C25 K1 109.29(19) . . . . ?
K2 C20 C25 K1 -134.19(8) . . . . ?
C22 C21 C27 C26 -94.1(3) . . . . ?
C20 C21 C27 C26 81.0(3) . . . . ?
C22 C21 C27 C28 29.0(3) . . . . ?
C20 C21 C27 C28 -155.9(2) . . . . ?
K1 C26 C27 C21 -33.5(2) . . . . ?
K1 C26 C27 C28 -159.03(19) . . . . ?
C24 C25 C30 C29 63.1(3) . . . . ?
C20 C25 C30 C29 -117.0(2) . . . . ?
K2 C25 C30 C29 -168.87(17) . . . . ?
K1 C25 C30 C29 -60.74(18) . . . . ?
C24 C25 C30 C31 -58.1(3) . . . . ?
C20 C25 C30 C31 121.8(2) . . . . ?
K2 C25 C30 C31 69.94(16) . . . . ?
K1 C25 C30 C31 178.07(15) . . . . ?
C24 C25 C30 K2 -128.0(2) . . . . ?
C20 C25 C30 K2 51.90(18) . . . . ?
K1 C25 C30 K2 108.13(6) . . . . ?
C25 C30 C31 K2 -65.02(15) . . . . ?
C29 C30 C31 K2 171.44(18) . . . . ?
C34 O1 C33 C32 77.5(4) . . . . ?
K1 O1 C33 C32 -113.7(3) . . . . ?
C34 O1 C33 K1 -168.8(3) . . . . ?
C33 O1 C34 C35 -176.4(3) . . . . ?
K1 O1 C34 C35 16.4(5) . . . . ?
C38 O2 C37 C36 -177.1(3) . . . . ?
K2 O2 C37 C36 31.8(3) . . . . ?
C37 O2 C38 C39 175.1(2) . . . . ?
K2 O2 C38 C39 -31.1(3) . . . . ?
O2 C38 C39 K2 21.6(2) . . . . ?
 
_refine_diff_density_max    1.436
_refine_diff_density_min   -0.776
_refine_diff_density_rms    0.074



