#------------------------------------------------------------------------------
#$Date: 2020-07-25 00:45:26 +0300 (Sat, 25 Jul 2020) $
#$Revision: 254555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517874.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_4517874
loop_
_publ_author_name
'Duraisamy, Ramesh'
'Liebing, Phil'
'Harmgarth, Nicole'
'Lorenz, Volker'
'Hilfert, Liane'
'Feneberg, Martin'
'Goldhahn, Rüdiger'
'Engelhardt, Felix'
'Edelmann, Frank T.'
_publ_section_title
;
 Rubidium and Cesium Enediamide Complexes Derived from Bulky
 1,4-Diazadienes
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c02414
_journal_year                    2020
_chemical_formula_moiety         'C44 H72 Cs2 N2 O4, C4 H8 O'
_chemical_formula_sum            'C48 H80 Cs2 N2 O5'
_chemical_formula_weight         1030.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.40(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.16(2)
_cell_length_b                   12.227(4)
_cell_length_c                   21.282(7)
_cell_measurement_reflns_used    26718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.199
_cell_measurement_theta_min      1.943
_cell_volume                     9870(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      ' 163 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26718
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.943
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.8362
_exptl_absorpt_correction_T_min  0.7333
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       plate
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.1740
_exptl_crystal_size_mid          0.1150
_exptl_crystal_size_min          0.0660
_refine_diff_density_max         0.695
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         8878
_refine_ls_number_restraints     2939
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+79.0336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7592
_reflns_number_total             8878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c02414_si_002.cif
_cod_data_source_block           fe0235_a
_cod_original_cell_volume        9870(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4517874
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_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
Cs1 Cs 0.62047(2) 0.26392(4) 0.61289(2) 0.05641(17) Uani 1 1 d . . . . .
Cs2 Cs 0.71571(2) 0.47576(4) 0.71450(2) 0.04408(14) Uani 1 1 d . . . . .
C1 C 0.66445(17) 0.3623(5) 0.7839(3) 0.0411(13) Uani 1 1 d . U . . .
C2 C 0.68593(16) 0.2796(5) 0.7794(3) 0.0382(13) Uani 1 1 d . U . . .
C3 C 0.71379(16) 0.2449(5) 0.8391(3) 0.0427(14) Uani 1 1 d . U . . .
H3A H 0.725566 0.180534 0.829409 0.064 Uiso 1 1 calc R U . . .
H3AB H 0.702827 0.229309 0.873760 0.064 Uiso 1 1 calc R U . . .
H3AC H 0.730642 0.302770 0.852032 0.064 Uiso 1 1 calc R U . . .
C4 C 0.66828(19) 0.4239(6) 0.8473(3) 0.0539(18) Uani 1 1 d . U . . .
H4A H 0.688911 0.469318 0.855103 0.081 Uiso 1 1 calc R U . . .
H4AB H 0.670491 0.372629 0.882202 0.081 Uiso 1 1 calc R U . . .
H4AC H 0.647839 0.468795 0.844563 0.081 Uiso 1 1 calc R U . . .
C5 C 0.69416(15) 0.1300(5) 0.7102(3) 0.0359(12) Uani 1 1 d . U . . .
C6 C 0.68457(15) 0.0375(5) 0.7441(3) 0.0364(12) Uani 1 1 d . U . . .
C7 C 0.69238(16) -0.0678(5) 0.7285(3) 0.0397(13) Uani 1 1 d . U . . .
H7 H 0.686413 -0.125297 0.752326 0.048 Uiso 1 1 calc R U . . .
C8 C 0.70849(16) -0.0923(6) 0.6796(3) 0.0449(14) Uani 1 1 d . U . . .
H8 H 0.713783 -0.163907 0.670739 0.054 Uiso 1 1 calc R U . . .
C9 C 0.71643(16) -0.0048(5) 0.6442(3) 0.0407(13) Uani 1 1 d . U . . .
H9 H 0.726805 -0.019196 0.610185 0.049 Uiso 1 1 calc R U . . .
C10 C 0.70961(16) 0.1031(5) 0.6570(3) 0.0388(13) Uani 1 1 d . U . . .
C11 C 0.71937(17) 0.1940(6) 0.6171(3) 0.0421(14) Uani 1 1 d . U . . .
H11 H 0.705706 0.258508 0.623335 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7105(2) 0.1706(7) 0.5451(3) 0.063(2) Uani 1 1 d . U . . .
H12A H 0.685946 0.153000 0.530228 0.094 Uiso 1 1 calc R U . . .
H12B H 0.724388 0.109919 0.536869 0.094 Uiso 1 1 calc R U . . .
H12C H 0.715663 0.233896 0.522356 0.094 Uiso 1 1 calc R U . . .
C13 C 0.7581(2) 0.2232(7) 0.6423(4) 0.065(2) Uani 1 1 d . U . . .
H13A H 0.772359 0.164308 0.633207 0.098 Uiso 1 1 calc R U . . .
H13B H 0.763240 0.235061 0.688275 0.098 Uiso 1 1 calc R U . . .
H13C H 0.763108 0.288544 0.621268 0.098 Uiso 1 1 calc R U . . .
C14 C 0.66092(16) 0.0448(5) 0.7921(3) 0.0427(14) Uani 1 1 d . U . . .
H14 H 0.658346 0.122601 0.801077 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6769(2) -0.0102(6) 0.8568(3) 0.0567(18) Uani 1 1 d . U . . .
H15A H 0.677186 -0.087950 0.850742 0.085 Uiso 1 1 calc R U . . .
H15B H 0.663006 0.006960 0.886842 0.085 Uiso 1 1 calc R U . . .
H15C H 0.700543 0.015687 0.873596 0.085 Uiso 1 1 calc R U . . .
C16 C 0.62493(17) 0.0022(6) 0.7615(4) 0.0530(17) Uani 1 1 d . U . . .
H16A H 0.615333 0.040801 0.721748 0.079 Uiso 1 1 calc R U . . .
H16B H 0.609970 0.012671 0.790523 0.079 Uiso 1 1 calc R U . . .
H16C H 0.626339 -0.074399 0.752488 0.079 Uiso 1 1 calc R U . . .
C17 C 0.60974(18) 0.4505(6) 0.7279(3) 0.0460(14) Uani 1 1 d . U . . .
C18 C 0.59673(17) 0.5368(6) 0.6819(3) 0.0466(14) Uani 1 1 d . U . . .
C19 C 0.5642(2) 0.5827(7) 0.6775(4) 0.066(2) Uani 1 1 d . U . . .
H19 H 0.556605 0.639008 0.647999 0.079 Uiso 1 1 calc R U . . .
C20 C 0.5422(2) 0.5479(7) 0.7156(5) 0.084(3) Uani 1 1 d . U . . .
H20 H 0.520448 0.580711 0.712314 0.101 Uiso 1 1 calc R U . . .
C21 C 0.5536(2) 0.4634(7) 0.7583(5) 0.077(3) Uani 1 1 d . U . . .
H21 H 0.539169 0.440168 0.784342 0.093 Uiso 1 1 calc R U . . .
C22 C 0.5857(2) 0.4114(6) 0.7643(4) 0.062(2) Uani 1 1 d . U . . .
C23 C 0.5910(2) 0.3076(7) 0.8056(5) 0.076(2) Uani 1 1 d . U . . .
H23 H 0.614434 0.279618 0.805302 0.092 Uiso 1 1 calc R U . . .
C24 C 0.5659(2) 0.2214(8) 0.7774(6) 0.093(3) Uani 1 1 d . U . . .
H24A H 0.567174 0.207441 0.733633 0.140 Uiso 1 1 calc R U . . .
H24B H 0.542452 0.244395 0.777400 0.140 Uiso 1 1 calc R U . . .
H24C H 0.571566 0.155767 0.802601 0.140 Uiso 1 1 calc R U . . .
C25 C 0.5918(3) 0.3296(10) 0.8770(5) 0.105(3) Uani 1 1 d . U . . .
H25A H 0.568589 0.348794 0.880500 0.157 Uiso 1 1 calc R U . . .
H25B H 0.607748 0.388713 0.892972 0.157 Uiso 1 1 calc R U . . .
H25C H 0.599603 0.265043 0.902159 0.157 Uiso 1 1 calc R U . . .
C26 C 0.62087(18) 0.5837(6) 0.6440(3) 0.0477(15) Uani 1 1 d . U . . .
H26 H 0.637463 0.526157 0.639161 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6418(2) 0.6756(6) 0.6818(4) 0.0567(17) Uani 1 1 d . U . . .
H27A H 0.651511 0.652469 0.725761 0.068 Uiso 1 1 calc R U . . .
H27B H 0.626723 0.737551 0.681477 0.068 Uiso 1 1 calc R U . . .
H27C H 0.660609 0.695424 0.662441 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6023(2) 0.6234(7) 0.5765(4) 0.068(2) Uani 1 1 d . U . . .
H28A H 0.619556 0.644420 0.553614 0.101 Uiso 1 1 calc R U . . .
H28B H 0.587772 0.685259 0.579895 0.101 Uiso 1 1 calc R U . . .
H28C H 0.587890 0.565772 0.553244 0.101 Uiso 1 1 calc R U . . .
O1 O 0.6937(2) 0.5835(7) 0.5776(4) 0.061(2) Uani 0.710(14) 1 d D U P A 1
C29 C 0.6858(3) 0.4910(9) 0.5364(6) 0.065(3) Uani 0.710(14) 1 d D U P A 1
H29A H 0.664476 0.502275 0.502461 0.078 Uiso 0.710(14) 1 calc R U P A 1
H29B H 0.683169 0.425812 0.560766 0.078 Uiso 0.710(14) 1 calc R U P A 1
C30 C 0.7177(3) 0.4824(11) 0.5087(6) 0.061(3) Uani 0.710(14) 1 d D U P A 1
H30A H 0.735300 0.434669 0.535099 0.073 Uiso 0.710(14) 1 calc R U P A 1
H30B H 0.711043 0.453793 0.464802 0.073 Uiso 0.710(14) 1 calc R U P A 1
C31 C 0.7313(5) 0.5957(13) 0.5092(13) 0.059(3) Uani 0.710(14) 1 d D U P A 1
H31A H 0.730127 0.620958 0.465529 0.071 Uiso 0.710(14) 1 calc R U P A 1
H31B H 0.755536 0.600252 0.534742 0.071 Uiso 0.710(14) 1 calc R U P A 1
C32 C 0.7068(4) 0.6625(9) 0.5403(6) 0.058(3) Uani 0.710(14) 1 d D U P A 1
H32A H 0.719569 0.719948 0.567799 0.069 Uiso 0.710(14) 1 calc R U P A 1
H32B H 0.687722 0.694969 0.507566 0.069 Uiso 0.710(14) 1 calc R U P A 1
O1' O 0.7037(6) 0.525(2) 0.5686(11) 0.069(5) Uani 0.290(14) 1 d D U P A 2
C29' C 0.7266(8) 0.502(2) 0.5282(16) 0.066(6) Uani 0.290(14) 1 d D U P A 2
H29C H 0.714568 0.459039 0.490987 0.079 Uiso 0.290(14) 1 calc R U P A 2
H29D H 0.747110 0.461738 0.551952 0.079 Uiso 0.290(14) 1 calc R U P A 2
C30' C 0.7373(13) 0.612(3) 0.507(3) 0.053(6) Uani 0.290(14) 1 d D U P A 2
H30C H 0.761403 0.629067 0.529711 0.064 Uiso 0.290(14) 1 calc R U P A 2
H30D H 0.735544 0.612058 0.460688 0.064 Uiso 0.290(14) 1 calc R U P A 2
C31' C 0.7128(9) 0.691(2) 0.5232(16) 0.056(6) Uani 0.290(14) 1 d D U P A 2
H31C H 0.701738 0.734866 0.485591 0.068 Uiso 0.290(14) 1 calc R U P A 2
H31D H 0.724944 0.739487 0.557679 0.068 Uiso 0.290(14) 1 calc R U P A 2
C32' C 0.6856(6) 0.623(2) 0.5450(11) 0.063(6) Uani 0.290(14) 1 d D U P A 2
H32C H 0.677557 0.659932 0.578971 0.076 Uiso 0.290(14) 1 calc R U P A 2
H32D H 0.665507 0.608068 0.509014 0.076 Uiso 0.290(14) 1 calc R U P A 2
O2 O 0.6180(3) 0.3118(10) 0.4632(4) 0.076(3) Uani 0.738(14) 1 d D U P B 1
C33 C 0.5842(4) 0.3534(16) 0.4341(7) 0.106(5) Uani 0.738(14) 1 d D U P B 1
H33A H 0.584922 0.432155 0.429142 0.128 Uiso 0.738(14) 1 calc R U P B 1
H33B H 0.567699 0.335647 0.459802 0.128 Uiso 0.738(14) 1 calc R U P B 1
C34 C 0.5739(4) 0.2976(19) 0.3687(7) 0.129(6) Uani 0.738(14) 1 d D U P B 1
H34A H 0.564181 0.225556 0.372061 0.155 Uiso 0.738(14) 1 calc R U P B 1
H34B H 0.556856 0.340780 0.337698 0.155 Uiso 0.738(14) 1 calc R U P B 1
C35 C 0.6075(4) 0.2904(16) 0.3500(6) 0.094(4) Uani 0.738(14) 1 d D U P B 1
H35A H 0.610429 0.352276 0.323285 0.112 Uiso 0.738(14) 1 calc R U P B 1
H35B H 0.608745 0.223479 0.326220 0.112 Uiso 0.738(14) 1 calc R U P B 1
C36 C 0.6354(4) 0.291(2) 0.4135(6) 0.086(4) Uani 0.738(14) 1 d D U P B 1
H36A H 0.647443 0.221417 0.420580 0.104 Uiso 0.738(14) 1 calc R U P B 1
H36B H 0.652660 0.348039 0.413118 0.104 Uiso 0.738(14) 1 calc R U P B 1
O2' O 0.6039(8) 0.331(3) 0.4694(12) 0.084(6) Uani 0.262(14) 1 d D U P B 2
C33' C 0.5792(7) 0.320(4) 0.4080(17) 0.090(7) Uani 0.262(14) 1 d D U P B 2
H33C H 0.569806 0.391011 0.391717 0.108 Uiso 0.262(14) 1 calc R U P B 2
H33D H 0.559865 0.272870 0.411209 0.108 Uiso 0.262(14) 1 calc R U P B 2
C34' C 0.6002(10) 0.270(5) 0.3644(16) 0.095(8) Uani 0.262(14) 1 d D U P B 2
H34C H 0.595109 0.193018 0.358161 0.114 Uiso 0.262(14) 1 calc R U P B 2
H34D H 0.594563 0.306154 0.322317 0.114 Uiso 0.262(14) 1 calc R U P B 2
C35' C 0.6372(9) 0.288(6) 0.398(2) 0.085(7) Uani 0.262(14) 1 d D U P B 2
H35C H 0.649444 0.325817 0.369932 0.102 Uiso 0.262(14) 1 calc R U P B 2
H35D H 0.648876 0.218804 0.411009 0.102 Uiso 0.262(14) 1 calc R U P B 2
C36' C 0.6366(7) 0.357(4) 0.4563(15) 0.087(6) Uani 0.262(14) 1 d D U P B 2
H36C H 0.656060 0.337717 0.492820 0.104 Uiso 0.262(14) 1 calc R U P B 2
H36D H 0.638071 0.433963 0.446882 0.104 Uiso 0.262(14) 1 calc R U P B 2
O3 O 0.59863(14) 0.0363(5) 0.5669(3) 0.0710(15) Uani 1 1 d D U . . .
C37 C 0.5786(2) 0.0269(9) 0.5020(4) 0.082(3) Uani 1 1 d D U . . .
H37A H 0.570334 0.098106 0.484512 0.099 Uiso 1 1 calc R U . . .
H37B H 0.558404 -0.020386 0.499247 0.099 Uiso 1 1 calc R U . . .
C38 C 0.6034(3) -0.0217(11) 0.4657(4) 0.111(4) Uani 1 1 d D U . . .
H38A H 0.591016 -0.072797 0.433105 0.133 Uiso 1 1 calc R U . . .
H38B H 0.613646 0.035289 0.444475 0.133 Uiso 1 1 calc R U . . .
C39 C 0.6310(2) -0.0782(8) 0.5142(4) 0.074(2) Uani 1 1 d D U . . .
H39A H 0.654193 -0.052453 0.512791 0.088 Uiso 1 1 calc R U . . .
H39B H 0.629795 -0.156597 0.506974 0.088 Uiso 1 1 calc R U . . .
C40 C 0.6233(2) -0.0504(7) 0.5782(4) 0.069(2) Uani 1 1 d D U . . .
H40A H 0.613614 -0.113461 0.595389 0.083 Uiso 1 1 calc R U . . .
H40B H 0.644750 -0.028276 0.609309 0.083 Uiso 1 1 calc R U . . .
O4 O 0.5397(5) 0.2562(17) 0.5496(13) 0.067(4) Uani 0.345(3) 1 d D U P B 1
C41 C 0.5233(6) 0.3598(17) 0.5379(15) 0.080(5) Uani 0.345(3) 1 d D U P B 1
H41A H 0.517497 0.376857 0.492001 0.096 Uiso 0.345(3) 1 calc R U P B 1
H41B H 0.538697 0.416424 0.561249 0.096 Uiso 0.345(3) 1 calc R U P B 1
C42 C 0.4902(6) 0.3513(19) 0.5621(17) 0.083(6) Uani 0.345(3) 1 d D U P B 1
H42A H 0.493986 0.382799 0.605065 0.100 Uiso 0.345(3) 1 calc R U P B 1
H42B H 0.470848 0.389347 0.533028 0.100 Uiso 0.345(3) 1 calc R U P B 1
C43 C 0.4827(5) 0.235(2) 0.5635(17) 0.088(6) Uani 0.345(3) 1 d D U P B 1
H43A H 0.463644 0.215248 0.526709 0.106 Uiso 0.345(3) 1 calc R U P B 1
H43B H 0.475996 0.216583 0.603054 0.106 Uiso 0.345(3) 1 calc R U P B 1
C44 C 0.5159(5) 0.1769(16) 0.5606(15) 0.074(5) Uani 0.345(3) 1 d D U P B 1
H44A H 0.525669 0.139035 0.601176 0.089 Uiso 0.345(3) 1 calc R U P B 1
H44B H 0.511080 0.123614 0.525792 0.089 Uiso 0.345(3) 1 calc R U P B 1
O4' O 0.5445(10) 0.278(3) 0.559(2) 0.074(5) Uani 0.194(3) 1 d D U P B 2
C41' C 0.5322(10) 0.381(3) 0.573(3) 0.078(5) Uani 0.194(3) 1 d D U P B 2
H41C H 0.528932 0.429233 0.535463 0.094 Uiso 0.194(3) 1 calc R U P B 2
H41D H 0.548827 0.414637 0.609087 0.094 Uiso 0.194(3) 1 calc R U P B 2
C42' C 0.4975(11) 0.360(3) 0.589(3) 0.085(7) Uani 0.194(3) 1 d D U P B 2
H42C H 0.494521 0.408114 0.623556 0.102 Uiso 0.194(3) 1 calc R U P B 2
H42D H 0.477977 0.370576 0.551496 0.102 Uiso 0.194(3) 1 calc R U P B 2
C43' C 0.4992(10) 0.247(4) 0.610(3) 0.083(6) Uani 0.194(3) 1 d D U P B 2
H43C H 0.477979 0.207675 0.588298 0.100 Uiso 0.194(3) 1 calc R U P B 2
H43D H 0.501524 0.242485 0.656747 0.100 Uiso 0.194(3) 1 calc R U P B 2
C44' C 0.5309(11) 0.198(3) 0.593(3) 0.079(5) Uani 0.194(3) 1 d D U P B 2
H44C H 0.548506 0.178418 0.632376 0.095 Uiso 0.194(3) 1 calc R U P B 2
H44D H 0.524383 0.133374 0.566969 0.095 Uiso 0.194(3) 1 calc R U P B 2
O4" O 0.5382(4) 0.2612(13) 0.5837(7) 0.077(4) Uani 0.461(3) 1 d D U P B 3
C41" C 0.5227(5) 0.3341(14) 0.6197(7) 0.083(5) Uani 0.461(3) 1 d D U P B 3
H41E H 0.540635 0.373060 0.651457 0.099 Uiso 0.461(3) 1 calc R U P B 3
H41F H 0.507571 0.295296 0.641950 0.099 Uiso 0.461(3) 1 calc R U P B 3
C42" C 0.5015(6) 0.4122(16) 0.5696(9) 0.093(6) Uani 0.461(3) 1 d D U P B 3
H42E H 0.480450 0.436673 0.581826 0.111 Uiso 0.461(3) 1 calc R U P B 3
H42F H 0.515396 0.475441 0.564135 0.111 Uiso 0.461(3) 1 calc R U P B 3
C43" C 0.4923(7) 0.346(2) 0.5102(10) 0.117(7) Uani 0.461(3) 1 d D U P B 3
H43E H 0.495503 0.388905 0.473611 0.141 Uiso 0.461(3) 1 calc R U P B 3
H43F H 0.467851 0.323417 0.501310 0.141 Uiso 0.461(3) 1 calc R U P B 3
C44" C 0.5161(5) 0.2489(17) 0.5206(8) 0.084(5) Uani 0.461(3) 1 d D U P B 3
H44E H 0.502470 0.181871 0.517381 0.101 Uiso 0.461(3) 1 calc R U P B 3
H44F H 0.529882 0.246813 0.488544 0.101 Uiso 0.461(3) 1 calc R U P B 3
O5 O 0.5190(4) 0.0919(15) 0.3696(10) 0.109(6) Uani 0.576(12) 1 d D U P C 1
C45 C 0.4935(4) 0.1752(14) 0.3528(13) 0.115(6) Uani 0.576(12) 1 d D U P C 1
H45A H 0.493337 0.206293 0.310796 0.138 Uiso 0.576(12) 1 calc R U P C 1
H45B H 0.497810 0.232960 0.385024 0.138 Uiso 0.576(12) 1 calc R U P C 1
C46 C 0.4591(4) 0.1170(17) 0.3509(14) 0.119(6) Uani 0.576(12) 1 d D U P C 1
H46A H 0.452500 0.125852 0.391654 0.143 Uiso 0.576(12) 1 calc R U P C 1
H46B H 0.440227 0.145128 0.316052 0.143 Uiso 0.576(12) 1 calc R U P C 1
C47 C 0.4661(4) 0.0025(15) 0.3398(13) 0.127(7) Uani 0.576(12) 1 d D U P C 1
H47A H 0.462946 -0.012428 0.293947 0.152 Uiso 0.576(12) 1 calc R U P C 1
H47B H 0.450840 -0.045515 0.356889 0.152 Uiso 0.576(12) 1 calc R U P C 1
C48 C 0.5036(4) -0.0106(14) 0.3760(13) 0.117(6) Uani 0.576(12) 1 d D U P C 1
H48A H 0.505501 -0.027601 0.421232 0.141 Uiso 0.576(12) 1 calc R U P C 1
H48B H 0.514923 -0.068249 0.357157 0.141 Uiso 0.576(12) 1 calc R U P C 1
O5' O 0.5098(6) 0.080(2) 0.3885(10) 0.111(7) Uani 0.424(12) 1 d D U P C 2
C45' C 0.5115(7) 0.045(3) 0.3264(11) 0.114(7) Uani 0.424(12) 1 d D U P C 2
H45C H 0.514117 -0.033342 0.325154 0.137 Uiso 0.424(12) 1 calc R U P C 2
H45D H 0.531256 0.079482 0.314201 0.137 Uiso 0.424(12) 1 calc R U P C 2
C46' C 0.4775(7) 0.080(3) 0.2817(10) 0.141(8) Uani 0.424(12) 1 d D U P C 2
H46C H 0.481606 0.137844 0.253018 0.170 Uiso 0.424(12) 1 calc R U P C 2
H46D H 0.466366 0.019179 0.255483 0.170 Uiso 0.424(12) 1 calc R U P C 2
C47' C 0.4552(6) 0.120(3) 0.3214(13) 0.122(8) Uani 0.424(12) 1 d D U P C 2
H47C H 0.437420 0.066011 0.323944 0.146 Uiso 0.424(12) 1 calc R U P C 2
H47D H 0.443428 0.187053 0.303530 0.146 Uiso 0.424(12) 1 calc R U P C 2
C48' C 0.4792(7) 0.140(3) 0.3875(11) 0.109(7) Uani 0.424(12) 1 d D U P C 2
H48C H 0.484700 0.217698 0.393702 0.131 Uiso 0.424(12) 1 calc R U P C 2
H48D H 0.468366 0.115967 0.421335 0.131 Uiso 0.424(12) 1 calc R U P C 2
N1 N 0.68807(13) 0.2370(4) 0.7196(2) 0.0359(11) Uani 1 1 d . U . . .
N2 N 0.64196(14) 0.4106(4) 0.7286(2) 0.0415(12) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O4' Cs1 N2 109.9(8) . . ?
O4' Cs1 O3 75.3(8) . . ?
N2 Cs1 O3 145.33(15) . . ?
O4' Cs1 N1 155.9(8) . . ?
N2 Cs1 N1 55.75(14) . . ?
O3 Cs1 N1 105.48(13) . . ?
O4' Cs1 O2' 69.4(10) . . ?
N2 Cs1 O2' 127.2(7) . . ?
O3 Cs1 O2' 87.2(7) . . ?
N1 Cs1 O2' 134.4(6) . . ?
N2 Cs1 O4 114.9(4) . . ?
O3 Cs1 O4 69.8(4) . . ?
N1 Cs1 O4 156.8(5) . . ?
N2 Cs1 O4" 103.6(3) . . ?
O3 Cs1 O4" 74.3(3) . . ?
N1 Cs1 O4" 143.9(3) . . ?
N2 Cs1 O2 129.7(2) . . ?
O3 Cs1 O2 84.8(2) . . ?
N1 Cs1 O2 124.3(2) . . ?
O4 Cs1 O2 78.5(5) . . ?
O4' Cs1 C17 87.1(8) . . ?
N2 Cs1 C17 22.81(15) . . ?
O3 Cs1 C17 140.31(17) . . ?
N1 Cs1 C17 77.23(15) . . ?
O2' Cs1 C17 119.7(7) . . ?
O4 Cs1 C17 92.1(4) . . ?
O4" Cs1 C17 81.2(3) . . ?
O2 Cs1 C17 127.2(2) . . ?
O4' Cs1 C5 150.4(8) . . ?
N2 Cs1 C5 76.86(14) . . ?
O3 Cs1 C5 83.43(14) . . ?
N1 Cs1 C5 22.42(13) . . ?
O2' Cs1 C5 130.6(6) . . ?
O4 Cs1 C5 146.9(4) . . ?
O4" Cs1 C5 140.2(3) . . ?
O2 Cs1 C5 119.1(2) . . ?
C17 Cs1 C5 96.74(15) . . ?
O4' Cs1 C44' 22.8(6) . . ?
N2 Cs1 C44' 107.6(8) . . ?
O3 Cs1 C44' 63.6(7) . . ?
N1 Cs1 C44' 136.0(8) . . ?
O2' Cs1 C44' 89.2(10) . . ?
C17 Cs1 C44' 86.6(8) . . ?
C5 Cs1 C44' 127.8(7) . . ?
O4' Cs1 C41' 21.3(6) . . ?
N2 Cs1 C41' 90.8(8) . . ?
O3 Cs1 C41' 96.4(6) . . ?
N1 Cs1 C41' 144.6(8) . . ?
O2' Cs1 C41' 73.0(10) . . ?
C17 Cs1 C41' 68.3(8) . . ?
C5 Cs1 C41' 156.2(8) . . ?
C44' Cs1 C41' 37.1(4) . . ?
O1' Cs2 N2 103.7(4) . . ?
O1' Cs2 C1 127.8(5) . . ?
N2 Cs2 C1 26.40(15) . . ?
N2 Cs2 O1 98.76(19) . . ?
C1 Cs2 O1 125.0(2) . . ?
O1' Cs2 N1 104.4(5) . . ?
N2 Cs2 N1 54.13(13) . . ?
C1 Cs2 N1 45.12(15) . . ?
O1 Cs2 N1 114.17(17) . . ?
O1' Cs2 C2 127.8(5) . . ?
N2 Cs2 C2 45.47(15) . . ?
C1 Cs2 C2 24.69(16) . . ?
O1 Cs2 C2 133.51(19) . . ?
N1 Cs2 C2 25.79(14) . . ?
N2 Cs2 C8 124.36(15) . 4_656 ?
C1 Cs2 C8 97.96(17) . 4_656 ?
O1 Cs2 C8 136.5(2) . 4_656 ?
N1 Cs2 C8 90.06(15) . 4_656 ?
C2 Cs2 C8 83.00(16) . 4_656 ?
N2 Cs2 C9 117.68(14) . 4_656 ?
C1 Cs2 C9 93.69(16) . 4_656 ?
O1 Cs2 C9 138.66(18) . 4_656 ?
N1 Cs2 C9 103.27(14) . 4_656 ?
C2 Cs2 C9 87.67(15) . 4_656 ?
C8 Cs2 C9 23.28(16) 4_656 4_656 ?
N2 Cs2 C7 145.60(14) . 4_656 ?
C1 Cs2 C7 119.54(16) . 4_656 ?
O1 Cs2 C7 113.90(19) . 4_656 ?
N1 Cs2 C7 100.30(14) . 4_656 ?
C2 Cs2 C7 101.06(15) . 4_656 ?
C8 Cs2 C7 22.84(15) 4_656 4_656 ?
C9 Cs2 C7 39.11(15) 4_656 4_656 ?
N2 Cs2 C29 92.8(2) . . ?
C1 Cs2 C29 115.8(2) . . ?
O1 Cs2 C29 22.1(2) . . ?
N1 Cs2 C29 93.38(19) . . ?
C2 Cs2 C29 115.8(2) . . ?
C8 Cs2 C29 134.9(2) 4_656 . ?
C9 Cs2 C29 149.5(2) 4_656 . ?
C7 Cs2 C29 113.3(2) 4_656 . ?
O1' Cs2 C27 76.6(4) . . ?
N2 Cs2 C27 58.90(15) . . ?
C1 Cs2 C27 79.47(17) . . ?
O1 Cs2 C27 61.7(2) . . ?
N1 Cs2 C27 111.12(15) . . ?
C2 Cs2 C27 103.16(17) . . ?
C8 Cs2 C27 143.70(17) 4_656 . ?
C9 Cs2 C27 120.43(16) 4_656 . ?
C7 Cs2 C27 147.18(16) 4_656 . ?
C29 Cs2 C27 75.0(2) . . ?
O1' Cs2 C4 143.3(4) . . ?
N2 Cs2 C4 40.65(14) . . ?
C1 Cs2 C4 22.66(15) . . ?
O1 Cs2 C4 133.8(2) . . ?
N1 Cs2 C4 65.22(14) . . ?
C2 Cs2 C4 40.58(15) . . ?
C8 Cs2 C4 88.48(16) 4_656 . ?
C9 Cs2 C4 77.22(15) 4_656 . ?
C7 Cs2 C4 111.30(15) 4_656 . ?
C29 Cs2 C4 133.2(2) . . ?
C27 Cs2 C4 75.35(16) . . ?
C2 C1 N2 122.1(6) . . ?
C2 C1 C4 121.0(6) . . ?
N2 C1 C4 115.8(6) . . ?
C2 C1 Cs2 79.1(4) . . ?
N2 C1 Cs2 76.1(3) . . ?
C4 C1 Cs2 105.6(4) . . ?
C2 C1 Cs1 80.6(4) . . ?
N2 C1 Cs1 45.3(3) . . ?
C4 C1 Cs1 157.7(4) . . ?
Cs2 C1 Cs1 83.05(14) . . ?
C1 C2 N1 122.0(6) . . ?
C1 C2 C3 119.2(6) . . ?
N1 C2 C3 117.7(5) . . ?
C1 C2 Cs2 76.2(4) . . ?
N1 C2 Cs2 76.8(3) . . ?
C3 C2 Cs2 108.4(4) . . ?
C1 C2 Cs1 79.3(4) . . ?
N1 C2 Cs1 46.8(3) . . ?
C3 C2 Cs1 159.9(4) . . ?
Cs2 C2 Cs1 82.38(13) . . ?
C2 C3 Cs2 49.9(3) . . ?
C2 C3 H3A 109.5 . . ?
Cs2 C3 H3A 110.9 . . ?
C2 C3 H3AB 109.5 . . ?
Cs2 C3 H3AB 139.1 . . ?
H3A C3 H3AB 109.5 . . ?
C2 C3 H3AC 109.5 . . ?
Cs2 C3 H3AC 62.0 . . ?
H3A C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
C1 C4 Cs2 51.8(3) . . ?
C1 C4 H4A 109.5 . . ?
Cs2 C4 H4A 59.1 . . ?
C1 C4 H4AB 109.5 . . ?
Cs2 C4 H4AB 135.9 . . ?
H4A C4 H4AB 109.5 . . ?
C1 C4 H4AC 109.5 . . ?
Cs2 C4 H4AC 114.5 . . ?
H4A C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
N1 C5 C6 127.3(5) . . ?
N1 C5 C10 117.4(5) . . ?
C6 C5 C10 115.2(5) . . ?
N1 C5 Cs1 59.2(3) . . ?
C6 C5 Cs1 112.5(4) . . ?
C10 C5 Cs1 95.0(4) . . ?
C7 C6 C5 120.6(6) . . ?
C7 C6 C14 114.7(5) . . ?
C5 C6 C14 124.1(5) . . ?
C7 C6 Cs2 66.5(3) . 4_646 ?
C5 C6 Cs2 83.8(3) . 4_646 ?
C14 C6 Cs2 126.9(4) . 4_646 ?
C8 C7 C6 123.7(6) . . ?
C8 C7 Cs2 71.0(4) . 4_646 ?
C6 C7 Cs2 92.5(4) . 4_646 ?
C8 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
Cs2 C7 H7 107.4 4_646 . ?
C7 C8 C9 116.7(6) . . ?
C7 C8 Cs2 86.2(4) . 4_646 ?
C9 C8 Cs2 83.9(4) . 4_646 ?
C7 C8 H8 121.6 . . ?
C9 C8 H8 121.6 . . ?
Cs2 C8 H8 99.5 4_646 . ?
C10 C9 C8 123.1(6) . . ?
C10 C9 Cs2 92.1(4) . 4_646 ?
C8 C9 Cs2 72.8(4) . 4_646 ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
Cs2 C9 H9 105.7 4_646 . ?
C9 C10 C5 120.6(6) . . ?
C9 C10 C11 120.2(6) . . ?
C5 C10 C11 119.2(6) . . ?
C9 C10 Cs2 66.5(3) . 4_646 ?
C5 C10 Cs2 85.9(3) . 4_646 ?
C11 C10 Cs2 116.8(4) . 4_646 ?
C9 C10 Cs1 129.4(4) . . ?
C5 C10 Cs1 63.4(3) . . ?
C11 C10 Cs1 80.2(4) . . ?
Cs2 C10 Cs1 149.19(18) 4_646 . ?
C10 C11 C12 113.9(6) . . ?
C10 C11 C13 110.2(5) . . ?
C12 C11 C13 111.0(6) . . ?
C10 C11 H11 107.1 . . ?
C12 C11 H11 107.1 . . ?
C13 C11 H11 107.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 111.8(6) . . ?
C16 C14 C6 110.4(5) . . ?
C15 C14 C6 113.2(5) . . ?
C16 C14 H14 107.0 . . ?
C15 C14 H14 107.0 . . ?
C6 C14 H14 107.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C22 127.5(6) . . ?
N2 C17 C18 116.3(6) . . ?
C22 C17 C18 116.1(6) . . ?
N2 C17 Cs1 59.3(3) . . ?
C22 C17 Cs1 111.9(5) . . ?
C18 C17 Cs1 95.0(4) . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 C26 120.4(6) . . ?
C17 C18 C26 118.7(6) . . ?
C19 C18 Cs1 129.4(5) . . ?
C17 C18 Cs1 63.1(4) . . ?
C26 C18 Cs1 83.2(4) . . ?
C18 C19 C20 122.3(8) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C21 C20 C19 118.1(8) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 122.9(8) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C17 119.8(7) . . ?
C21 C22 C23 115.1(7) . . ?
C17 C22 C23 124.9(6) . . ?
C24 C23 C22 112.3(8) . . ?
C24 C23 C25 112.2(8) . . ?
C22 C23 C25 113.0(8) . . ?
C24 C23 H23 106.2 . . ?
C22 C23 H23 106.2 . . ?
C25 C23 H23 106.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 C27 109.3(6) . . ?
C18 C26 C28 114.4(6) . . ?
C27 C26 C28 109.7(6) . . ?
C18 C26 Cs2 109.4(4) . . ?
C27 C26 Cs2 72.8(4) . . ?
C28 C26 Cs2 131.5(5) . . ?
C18 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
Cs2 C26 H26 36.8 . . ?
C26 C27 Cs2 84.5(4) . . ?
C26 C27 H27A 109.5 . . ?
Cs2 C27 H27A 61.6 . . ?
C26 C27 H27B 109.5 . . ?
Cs2 C27 H27B 165.7 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
Cs2 C27 H27C 66.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O1 C32 104.5(8) . . ?
C29 O1 Cs2 102.0(7) . . ?
C32 O1 Cs2 138.9(8) . . ?
O1 C29 C30 103.0(9) . . ?
O1 C29 Cs2 55.9(6) . . ?
C30 C29 Cs2 108.5(8) . . ?
O1 C29 H29A 111.2 . . ?
C30 C29 H29A 111.2 . . ?
Cs2 C29 H29A 140.2 . . ?
O1 C29 H29B 111.2 . . ?
C30 C29 H29B 111.2 . . ?
Cs2 C29 H29B 57.2 . . ?
H29A C29 H29B 109.1 . . ?
C31 C30 C29 105.3(8) . . ?
C31 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C30 C31 C32 103.7(8) . . ?
C30 C31 H31A 111.0 . . ?
C32 C31 H31A 111.0 . . ?
C30 C31 H31B 111.0 . . ?
C32 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
O1 C32 C31 103.3(9) . . ?
O1 C32 H32A 111.1 . . ?
C31 C32 H32A 111.1 . . ?
O1 C32 H32B 111.1 . . ?
C31 C32 H32B 111.1 . . ?
H32A C32 H32B 109.1 . . ?
C29' O1' C32' 106.6(14) . . ?
C29' O1' Cs2 127.8(18) . . ?
C32' O1' Cs2 117.3(16) . . ?
O1' C29' C30' 105.8(14) . . ?
O1' C29' H29C 110.6 . . ?
C30' C29' H29C 110.6 . . ?
O1' C29' H29D 110.6 . . ?
C30' C29' H29D 110.6 . . ?
H29C C29' H29D 108.7 . . ?
C31' C30' C29' 105.7(12) . . ?
C31' C30' H30C 110.6 . . ?
C29' C30' H30C 110.6 . . ?
C31' C30' H30D 110.6 . . ?
C29' C30' H30D 110.6 . . ?
H30C C30' H30D 108.7 . . ?
C30' C31' C32' 105.0(13) . . ?
C30' C31' H31C 110.7 . . ?
C32' C31' H31C 110.7 . . ?
C30' C31' H31D 110.7 . . ?
C32' C31' H31D 110.7 . . ?
H31C C31' H31D 108.8 . . ?
O1' C32' C31' 104.4(14) . . ?
O1' C32' H32C 110.9 . . ?
C31' C32' H32C 110.9 . . ?
O1' C32' H32D 110.9 . . ?
C31' C32' H32D 110.9 . . ?
H32C C32' H32D 108.9 . . ?
C33 O2 C36 108.0(10) . . ?
C33 O2 Cs1 107.1(8) . . ?
C36 O2 Cs1 143.7(9) . . ?
O2 C33 C34 104.3(11) . . ?
O2 C33 Cs1 52.6(7) . . ?
C34 C33 Cs1 136.5(12) . . ?
O2 C33 H33A 110.9 . . ?
C34 C33 H33A 110.9 . . ?
Cs1 C33 H33A 111.9 . . ?
O2 C33 H33B 110.9 . . ?
C34 C33 H33B 110.9 . . ?
Cs1 C33 H33B 61.0 . . ?
H33A C33 H33B 108.9 . . ?
C35 C34 C33 103.0(10) . . ?
C35 C34 H34A 111.2 . . ?
C33 C34 H34A 111.2 . . ?
C35 C34 H34B 111.2 . . ?
C33 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
C34 C35 C36 104.7(10) . . ?
C34 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
O2 C36 C35 107.2(10) . . ?
O2 C36 H36A 110.3 . . ?
C35 C36 H36A 110.3 . . ?
O2 C36 H36B 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
C36' O2' C33' 106.4(17) . . ?
C36' O2' Cs1 106(2) . . ?
C33' O2' Cs1 144(3) . . ?
O2' C33' C34' 104.6(15) . . ?
O2' C33' H33C 110.8 . . ?
C34' C33' H33C 110.8 . . ?
O2' C33' H33D 110.8 . . ?
C34' C33' H33D 110.8 . . ?
H33C C33' H33D 108.9 . . ?
C35' C34' C33' 105.3(13) . . ?
C35' C34' H34C 110.7 . . ?
C33' C34' H34C 110.7 . . ?
C35' C34' H34D 110.7 . . ?
C33' C34' H34D 110.7 . . ?
H34C C34' H34D 108.8 . . ?
C34' C35' C36' 105.6(14) . . ?
C34' C35' H35C 110.6 . . ?
C36' C35' H35C 110.6 . . ?
C34' C35' H35D 110.6 . . ?
C36' C35' H35D 110.6 . . ?
H35C C35' H35D 108.7 . . ?
O2' C36' C35' 103.8(17) . . ?
O2' C36' Cs1 52.5(17) . . ?
C35' C36' Cs1 128(3) . . ?
O2' C36' H36C 111.0 . . ?
C35' C36' H36C 111.0 . . ?
Cs1 C36' H36C 59.0 . . ?
O2' C36' H36D 111.0 . . ?
C35' C36' H36D 111.0 . . ?
Cs1 C36' H36D 121.0 . . ?
H36C C36' H36D 109.0 . . ?
C37 O3 C40 107.1(6) . . ?
C37 O3 Cs1 115.9(5) . . ?
C40 O3 Cs1 120.8(5) . . ?
O3 C37 C38 105.1(7) . . ?
O3 C37 Cs1 44.7(4) . . ?
C38 C37 Cs1 112.5(7) . . ?
O3 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
Cs1 C37 H37A 67.0 . . ?
O3 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
Cs1 C37 H37B 134.8 . . ?
H37A C37 H37B 108.8 . . ?
C39 C38 C37 106.3(7) . . ?
C39 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C38 C39 C40 104.6(6) . . ?
C38 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
O3 C40 C39 107.3(6) . . ?
O3 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
O3 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C44 O4 C41 110.8(13) . . ?
C44 O4 Cs1 126.4(17) . . ?
C41 O4 Cs1 114.7(14) . . ?
O4 C41 C42 105.7(13) . . ?
O4 C41 H41A 110.6 . . ?
C42 C41 H41A 110.6 . . ?
O4 C41 H41B 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C43 C42 C41 105.6(13) . . ?
C43 C42 H42A 110.6 . . ?
C41 C42 H42A 110.6 . . ?
C43 C42 H42B 110.6 . . ?
C41 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
C42 C43 C44 106.5(12) . . ?
C42 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
O4 C44 C43 107.3(12) . . ?
O4 C44 H44A 110.3 . . ?
C43 C44 H44A 110.3 . . ?
O4 C44 H44B 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.5 . . ?
C44' O4' C41' 108.4(18) . . ?
C44' O4' Cs1 103(3) . . ?
C41' O4' Cs1 110(3) . . ?
O4' C41' C42' 105.6(16) . . ?
O4' C41' Cs1 49(2) . . ?
C42' C41' Cs1 137(2) . . ?
O4' C41' H41C 110.6 . . ?
C42' C41' H41C 110.6 . . ?
Cs1 C41' H41C 110.8 . . ?
O4' C41' H41D 110.6 . . ?
C42' C41' H41D 110.6 . . ?
Cs1 C41' H41D 64.5 . . ?
H41C C41' H41D 108.7 . . ?
C43' C42' C41' 105.3(15) . . ?
C43' C42' H42C 110.7 . . ?
C41' C42' H42C 110.7 . . ?
C43' C42' H42D 110.7 . . ?
C41' C42' H42D 110.7 . . ?
H42C C42' H42D 108.8 . . ?
C42' C43' C44' 106.0(13) . . ?
C42' C43' H43C 110.5 . . ?
C44' C43' H43C 110.6 . . ?
C42' C43' H43D 110.5 . . ?
C44' C43' H43D 110.5 . . ?
H43C C43' H43D 108.7 . . ?
O4' C44' C43' 107.4(15) . . ?
O4' C44' Cs1 54(2) . . ?
C43' C44' Cs1 138(3) . . ?
O4' C44' H44C 110.2 . . ?
C43' C44' H44C 110.2 . . ?
Cs1 C44' H44C 58.8 . . ?
O4' C44' H44D 110.2 . . ?
C43' C44' H44D 110.2 . . ?
Cs1 C44' H44D 111.6 . . ?
H44C C44' H44D 108.5 . . ?
C41" O4" C44" 109.8(11) . . ?
C41" O4" Cs1 116.6(12) . . ?
C44" O4" Cs1 123.2(13) . . ?
O4" C41" C42" 104.6(12) . . ?
O4" C41" H41E 110.8 . . ?
C42" C41" H41E 110.8 . . ?
O4" C41" H41F 110.8 . . ?
C42" C41" H41F 110.8 . . ?
H41E C41" H41F 108.9 . . ?
C43" C42" C41" 103.5(12) . . ?
C43" C42" H42E 111.0 . . ?
C41" C42" H42E 111.1 . . ?
C43" C42" H42F 111.1 . . ?
C41" C42" H42F 111.1 . . ?
H42E C42" H42F 109.0 . . ?
C42" C43" C44" 107.5(11) . . ?
C42" C43" H43E 110.2 . . ?
C44" C43" H43E 110.2 . . ?
C42" C43" H43F 110.2 . . ?
C44" C43" H43F 110.2 . . ?
H43E C43" H43F 108.5 . . ?
O4" C44" C43" 105.5(11) . . ?
O4" C44" H44E 110.6 . . ?
C43" C44" H44E 110.6 . . ?
O4" C44" H44F 110.6 . . ?
C43" C44" H44F 110.6 . . ?
H44E C44" H44F 108.8 . . ?
C45 O5 C48 112.1(12) . . ?
O5 C45 C46 103.7(12) . . ?
O5 C45 H45A 111.0 . . ?
C46 C45 H45A 111.0 . . ?
O5 C45 H45B 111.0 . . ?
C46 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C47 C46 C45 104.7(12) . . ?
C47 C46 H46A 110.8 . . ?
C45 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
C45 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C46 C47 C48 102.8(12) . . ?
C46 C47 H47A 111.2 . . ?
C48 C47 H47A 111.2 . . ?
C46 C47 H47B 111.2 . . ?
C48 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
O5 C48 C47 104.1(12) . . ?
O5 C48 H48A 110.9 . . ?
C47 C48 H48A 110.9 . . ?
O5 C48 H48B 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 109.0 . . ?
C45' O5' C48' 112.4(14) . . ?
O5' C45' C46' 105.8(13) . . ?
O5' C45' H45C 110.6 . . ?
C46' C45' H45C 110.6 . . ?
O5' C45' H45D 110.6 . . ?
C46' C45' H45D 110.6 . . ?
H45C C45' H45D 108.7 . . ?
C47' C46' C45' 107.3(13) . . ?
C47' C46' H46C 110.3 . . ?
C45' C46' H46C 110.3 . . ?
C47' C46' H46D 110.3 . . ?
C45' C46' H46D 110.3 . . ?
H46C C46' H46D 108.5 . . ?
C46' C47' C48' 105.9(13) . . ?
C46' C47' H47C 110.6 . . ?
C48' C47' H47C 110.6 . . ?
C46' C47' H47D 110.6 . . ?
C48' C47' H47D 110.6 . . ?
H47C C47' H47D 108.7 . . ?
O5' C48' C47' 105.0(13) . . ?
O5' C48' H48C 110.8 . . ?
C47' C48' H48C 110.8 . . ?
O5' C48' H48D 110.8 . . ?
C47' C48' H48D 110.8 . . ?
H48C C48' H48D 108.8 . . ?
C5 N1 C2 123.3(5) . . ?
C5 N1 Cs1 98.4(3) . . ?
C2 N1 Cs1 113.6(4) . . ?
C5 N1 Cs2 145.3(4) . . ?
C2 N1 Cs2 77.4(3) . . ?
Cs1 N1 Cs2 96.73(14) . . ?
C17 N2 C1 123.3(5) . . ?
C17 N2 Cs1 97.8(4) . . ?
C1 N2 Cs1 115.1(4) . . ?
C17 N2 Cs2 143.3(4) . . ?
C1 N2 Cs2 77.5(3) . . ?
Cs1 N2 Cs2 98.81(15) . . ?
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
Cs1 O4' 2.92(4) . ?
Cs1 N2 2.993(5) . ?
Cs1 O3 3.003(6) . ?
Cs1 N1 3.047(5) . ?
Cs1 O2' 3.07(3) . ?
Cs1 O4 3.11(2) . ?
Cs1 O4" 3.125(16) . ?
Cs1 O2 3.218(9) . ?
Cs1 C17 3.447(7) . ?
Cs1 C5 3.510(6) . ?
Cs1 C44' 3.52(4) . ?
Cs1 C41' 3.64(4) . ?
Cs2 O1' 3.08(2) . ?
Cs2 N2 3.082(6) . ?
Cs2 C1 3.099(6) . ?
Cs2 O1 3.117(9) . ?
Cs2 N1 3.125(5) . ?
Cs2 C2 3.133(6) . ?
Cs2 C8 3.355(7) 4_656 ?
Cs2 C9 3.491(6) 4_656 ?
Cs2 C7 3.541(6) 4_656 ?
Cs2 C29 3.682(13) . ?
Cs2 C27 3.718(8) . ?
Cs2 C4 3.801(7) . ?
C1 C2 1.333(9) . ?
C1 N2 1.411(8) . ?
C1 C4 1.520(9) . ?
C2 N1 1.397(8) . ?
C2 C3 1.516(8) . ?
C3 H3A 0.9600 . ?
C3 H3AB 0.9600 . ?
C3 H3AC 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4AB 0.9600 . ?
C4 H4AC 0.9600 . ?
C5 N1 1.353(8) . ?
C5 C6 1.442(9) . ?
C5 C10 1.446(9) . ?
C6 C7 1.383(9) . ?
C6 C14 1.542(8) . ?
C7 C8 1.378(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.505(9) . ?
C11 C12 1.513(9) . ?
C11 C13 1.519(9) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.492(9) . ?
C14 C15 1.519(9) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N2 1.349(8) . ?
C17 C22 1.440(10) . ?
C17 C18 1.444(9) . ?
C18 C19 1.374(10) . ?
C18 C26 1.501(9) . ?
C19 C20 1.386(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.528(11) . ?
C23 C24 1.466(13) . ?
C23 C25 1.535(14) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.502(10) . ?
C26 C28 1.519(10) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O1 C29 1.417(11) . ?
O1 C32 1.423(11) . ?
C29 C30 1.509(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.484(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.533(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O1' C29' 1.414(14) . ?
O1' C32' 1.421(14) . ?
C29' C30' 1.510(15) . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C30' C31' 1.466(17) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31' C32' 1.512(15) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
O2 C33 1.410(12) . ?
O2 C36 1.413(12) . ?
C33 C34 1.512(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.469(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.511(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O2' C36' 1.412(15) . ?
O2' C33' 1.425(15) . ?
C33' C34' 1.512(15) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' C35' 1.463(18) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' C36' 1.505(16) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
O3 C37 1.413(8) . ?
O3 C40 1.414(8) . ?
C37 C38 1.506(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.468(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.504(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
O4 C44 1.405(14) . ?
O4 C41 1.414(14) . ?
C41 C42 1.510(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.451(17) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.496(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
O4' C44' 1.403(15) . ?
O4' C41' 1.406(15) . ?
C41' C42' 1.509(15) . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
C42' C43' 1.450(17) . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
C43' C44' 1.500(15) . ?
C43' H43C 0.9700 . ?
C43' H43D 0.9700 . ?
C44' H44C 0.9700 . ?
C44' H44D 0.9700 . ?
O4" C41" 1.407(13) . ?
O4" C44" 1.415(13) . ?
C41" C42" 1.517(14) . ?
C41" H41E 0.9700 . ?
C41" H41F 0.9700 . ?
C42" C43" 1.465(16) . ?
C42" H42E 0.9700 . ?
C42" H42F 0.9700 . ?
C43" C44" 1.495(14) . ?
C43" H43E 0.9700 . ?
C43" H43F 0.9700 . ?
C44" H44E 0.9700 . ?
C44" H44F 0.9700 . ?
O5 C45 1.408(13) . ?
O5 C48 1.411(14) . ?
C45 C46 1.516(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.457(16) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.489(14) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
O5' C45' 1.402(14) . ?
O5' C48' 1.408(14) . ?
C45' C46' 1.493(14) . ?
C45' H45C 0.9700 . ?
C45' H45D 0.9700 . ?
C46' C47' 1.441(17) . ?
C46' H46C 0.9700 . ?
C46' H46D 0.9700 . ?
C47' C48' 1.506(14) . ?
C47' H47C 0.9700 . ?
C47' H47D 0.9700 . ?
C48' H48C 0.9700 . ?
C48' H48D 0.9700 . ?
