#------------------------------------------------------------------------------
#$Date: 2020-07-25 00:45:26 +0300 (Sat, 25 Jul 2020) $
#$Revision: 254555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517873.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_4517873
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         '2(C44 H72 N2 O4 Rb2), C4 H8 O'
_chemical_formula_sum            'C92 H152 N4 O9 Rb4'
_chemical_formula_weight         1800.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 105.589(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.5255(7)
_cell_length_b                   12.5779(2)
_cell_length_c                   21.3866(5)
_cell_measurement_reflns_used    49209
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.103
_cell_measurement_theta_min      1.720
_cell_volume                     9463.9(3)
_computing_cell_refinement       'X-Area (STOE & Cie, 2002)'
_computing_data_collection       'X-Area (STOE & Cie, 2002)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2002)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-97 (Altamore et al., 1997)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48333
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.897
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  0.7552
_exptl_absorpt_correction_T_min  0.5507
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       plate
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         16209
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²+10.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11844
_reflns_number_total             16209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c02414_si_002.cif
_cod_data_source_block           li0025
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517873
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.757
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.46137(11) 0.9466(3) 0.40584(18) 0.0281(9) Uani 1 1 d . . . . .
H1 H 0.445670 0.888872 0.415353 0.034 Uiso 1 1 calc R U . . .
H2 H 0.466832 0.997909 0.441654 0.034 Uiso 1 1 calc R U . . .
H3 H 0.485273 0.917383 0.400760 0.034 Uiso 1 1 calc R U . . .
C2 C 0.44013(11) 1.0021(3) 0.34333(16) 0.0224(8) Uani 1 1 d . . . . .
C3 C 0.45536(11) 1.0904(3) 0.32268(16) 0.0220(8) Uani 1 1 d . . . . .
C4 C 0.49215(11) 1.1385(3) 0.36351(18) 0.0267(8) Uani 1 1 d . . . . .
H4 H 0.492927 1.214291 0.353226 0.032 Uiso 1 1 calc R U . . .
H5 H 0.513789 1.102216 0.354027 0.032 Uiso 1 1 calc R U . . .
H6 H 0.493498 1.130194 0.409633 0.032 Uiso 1 1 calc R U . . .
C5 C 0.38177(12) 0.8986(3) 0.32378(18) 0.0277(9) Uani 1 1 d . . . . .
C6 C 0.37018(12) 0.9206(3) 0.38194(19) 0.0296(9) Uani 1 1 d . . . . .
C7 C 0.34403(13) 0.8549(3) 0.3996(2) 0.0376(10) Uani 1 1 d . . . . .
H7 H 0.338083 0.868199 0.439447 0.045 Uiso 1 1 calc R U . . .
C8 C 0.32632(14) 0.7711(4) 0.3616(2) 0.0420(11) Uani 1 1 d . . . . .
H8 H 0.309332 0.725581 0.375603 0.050 Uiso 1 1 calc R U . . .
C9 C 0.33416(13) 0.7557(3) 0.3024(2) 0.0372(10) Uani 1 1 d . . . . .
H9 H 0.321309 0.700434 0.274818 0.045 Uiso 1 1 calc R U . . .
C10 C 0.35997(12) 0.8176(3) 0.28205(19) 0.0305(9) Uani 1 1 d . . . . .
C11 C 0.38175(12) 1.0216(3) 0.42256(18) 0.0314(9) Uani 1 1 d . . . . .
H10 H 0.402164 1.057374 0.407112 0.038 Uiso 1 1 calc R U . . .
C12 C 0.34851(14) 1.0982(4) 0.4119(2) 0.0441(11) Uani 1 1 d . . . . .
H11 H 0.356743 1.163486 0.436715 0.053 Uiso 1 1 calc R U . . .
H12 H 0.327927 1.065166 0.426425 0.053 Uiso 1 1 calc R U . . .
H13 H 0.339394 1.115492 0.365601 0.053 Uiso 1 1 calc R U . . .
C13 C 0.39779(14) 0.9996(4) 0.4956(2) 0.0420(11) Uani 1 1 d . . . . .
H14 H 0.419850 0.952413 0.502386 0.050 Uiso 1 1 calc R U . . .
H15 H 0.378205 0.965691 0.512342 0.050 Uiso 1 1 calc R U . . .
H16 H 0.405528 1.066837 0.518523 0.050 Uiso 1 1 calc R U . . .
C14 C 0.36748(12) 0.7954(3) 0.21683(19) 0.0291(9) Uani 1 1 d . . . . .
H17 H 0.379019 0.861028 0.203760 0.035 Uiso 1 1 calc R U . . .
C15 C 0.33155(14) 0.7705(4) 0.1629(2) 0.0447(11) Uani 1 1 d . . . . .
H18 H 0.338088 0.762786 0.121540 0.054 Uiso 1 1 calc R U . . .
H19 H 0.313247 0.828610 0.159441 0.054 Uiso 1 1 calc R U . . .
H20 H 0.320302 0.704146 0.172991 0.054 Uiso 1 1 calc R U . . .
C16 C 0.39608(15) 0.7060(4) 0.2221(2) 0.0474(12) Uani 1 1 d . . . . .
H21 H 0.403613 0.701013 0.181503 0.057 Uiso 1 1 calc R U . . .
H22 H 0.384551 0.638718 0.229970 0.057 Uiso 1 1 calc R U . . .
H23 H 0.418536 0.720559 0.258099 0.057 Uiso 1 1 calc R U . . .
C17 C 0.44161(10) 1.2348(3) 0.24569(17) 0.0211(8) Uani 1 1 d . . . . .
C18 C 0.45019(10) 1.2695(3) 0.18685(17) 0.0215(8) Uani 1 1 d . . . . .
C19 C 0.45075(11) 1.3769(3) 0.17244(18) 0.0246(8) Uani 1 1 d . . . . .
H24 H 0.456584 1.397879 0.133537 0.030 Uiso 1 1 calc R U . . .
C20 C 0.44302(11) 1.4549(3) 0.21334(19) 0.0283(9) Uani 1 1 d . . . . .
H25 H 0.444895 1.528268 0.204019 0.034 Uiso 1 1 calc R U . . .
C21 C 0.43258(11) 1.4227(3) 0.26774(18) 0.0276(8) Uani 1 1 d . . . . .
H26 H 0.426930 1.475335 0.295614 0.033 Uiso 1 1 calc R U . . .
C22 C 0.42999(11) 1.3161(3) 0.28339(17) 0.0243(8) Uani 1 1 d . . . . .
C23 C 0.46067(11) 1.1868(3) 0.14329(17) 0.0262(8) Uani 1 1 d . . . . .
H27 H 0.445831 1.120973 0.145949 0.031 Uiso 1 1 calc R U . . .
C24 C 0.50275(12) 1.1592(3) 0.16759(19) 0.0308(9) Uani 1 1 d . . . . .
H28 H 0.508213 1.096893 0.144064 0.037 Uiso 1 1 calc R U . . .
H29 H 0.509055 1.143236 0.214126 0.037 Uiso 1 1 calc R U . . .
H30 H 0.518016 1.219550 0.160207 0.037 Uiso 1 1 calc R U . . .
C25 C 0.45135(12) 1.2200(3) 0.07165(17) 0.0291(9) Uani 1 1 d . . . . .
H31 H 0.455332 1.159467 0.045388 0.035 Uiso 1 1 calc R U . . .
H32 H 0.467995 1.278765 0.066782 0.035 Uiso 1 1 calc R U . . .
H33 H 0.424775 1.242996 0.057038 0.035 Uiso 1 1 calc R U . . .
C26 C 0.40928(12) 1.2889(3) 0.33402(18) 0.0307(9) Uani 1 1 d . . . . .
H34 H 0.407359 1.209689 0.335650 0.037 Uiso 1 1 calc R U . . .
C27 C 0.42893(14) 1.3278(4) 0.4029(2) 0.0460(12) Uani 1 1 d . . . . .
H35 H 0.414116 1.305406 0.432630 0.055 Uiso 1 1 calc R U . . .
H36 H 0.430710 1.405540 0.403016 0.055 Uiso 1 1 calc R U . . .
H37 H 0.454517 1.297259 0.417125 0.055 Uiso 1 1 calc R U . . .
C28 C 0.36858(12) 1.3337(3) 0.3144(2) 0.0345(10) Uani 1 1 d . . . . .
H38 H 0.354671 1.307982 0.344742 0.041 Uiso 1 1 calc R U . . .
H39 H 0.355600 1.310207 0.270366 0.041 Uiso 1 1 calc R U . . .
H40 H 0.369560 1.411597 0.315713 0.041 Uiso 1 1 calc R U . . .
C29 C 0.41269(17) 0.8066(5) 0.0455(3) 0.0585(14) Uani 1 1 d . . . . .
H41 H 0.386493 0.823793 0.046985 0.070 Uiso 1 1 calc R U . . .
H42 H 0.417776 0.730763 0.056925 0.070 Uiso 1 1 calc R U . . .
C30 C 0.41758(16) 0.8289(5) -0.0206(2) 0.0573(14) Uani 1 1 d . . . . .
H43 H 0.410032 0.767000 -0.049891 0.069 Uiso 1 1 calc R U . . .
H44 H 0.402772 0.891948 -0.040563 0.069 Uiso 1 1 calc R U . . .
C31 C 0.45916(15) 0.8489(4) -0.0054(2) 0.0515(13) Uani 1 1 d . . . . .
H45 H 0.465626 0.892119 -0.039645 0.062 Uiso 1 1 calc R U . . .
H46 H 0.473673 0.781487 -0.000073 0.062 Uiso 1 1 calc R U . . .
C32 C 0.46667(15) 0.9089(4) 0.0575(3) 0.0526(13) Uani 1 1 d . . . . .
H47 H 0.492770 0.894601 0.084572 0.063 Uiso 1 1 calc R U . . .
H48 H 0.463913 0.986305 0.049170 0.063 Uiso 1 1 calc R U . . .
C33 C 0.30780(17) 0.9857(5) 0.0347(3) 0.0671(16) Uani 1 1 d . . . . .
H49 H 0.286848 1.034236 0.036936 0.080 Uiso 1 1 calc R U . . .
H50 H 0.300135 0.911808 0.040956 0.080 Uiso 1 1 calc R U . . .
C34 C 0.31699(19) 0.9968(7) -0.0282(3) 0.082(2) Uani 1 1 d . . . . .
H51 H 0.328803 0.931192 -0.039405 0.099 Uiso 1 1 calc R U . . .
H52 H 0.293993 1.013513 -0.063572 0.099 Uiso 1 1 calc R U . . .
C35 C 0.3441(2) 1.0863(7) -0.0163(3) 0.096(2) Uani 1 1 d . . . . .
H53 H 0.330550 1.155275 -0.023618 0.115 Uiso 1 1 calc R U . . .
H54 H 0.361290 1.081825 -0.044959 0.115 Uiso 1 1 calc R U . . .
C36 C 0.36556(18) 1.0736(5) 0.0530(3) 0.0637(15) Uani 1 1 d . . . . .
H55 H 0.389854 1.035959 0.056710 0.076 Uiso 1 1 calc R U . . .
H56 H 0.371140 1.143841 0.074361 0.076 Uiso 1 1 calc R U . . .
C37 C 0.35098(15) 1.3552(4) 0.1236(3) 0.0551(14) Uani 1 1 d . . . . .
H57 H 0.360050 1.342121 0.084623 0.066 Uiso 1 1 calc R U . . .
H58 H 0.373200 1.359318 0.162094 0.066 Uiso 1 1 calc R U . . .
C38 C 0.32833(18) 1.4538(4) 0.1163(3) 0.0642(16) Uani 1 1 d . . . . .
H59 H 0.338591 1.509001 0.092621 0.077 Uiso 1 1 calc R U . . .
H60 H 0.327324 1.482301 0.158932 0.077 Uiso 1 1 calc R U . . .
C39 C 0.2903(2) 1.4161(5) 0.0777(4) 0.090(2) Uani 1 1 d . . . . .
H61 H 0.288073 1.419809 0.030588 0.108 Uiso 1 1 calc R U . . .
H62 H 0.269748 1.459301 0.087193 0.108 Uiso 1 1 calc R U . . .
C40 C 0.28827(17) 1.3038(5) 0.0988(4) 0.078(2) Uani 1 1 d . . . . .
H63 H 0.271493 1.298249 0.128159 0.093 Uiso 1 1 calc R U . . .
H64 H 0.278089 1.257326 0.060791 0.093 Uiso 1 1 calc R U . . .
C41 C 0.27360(15) 0.9911(4) 0.2692(2) 0.0530(13) Uani 1 1 d . . . . .
H65 H 0.262742 1.035488 0.298027 0.064 Uiso 1 1 calc R U . . .
H66 H 0.296105 0.953021 0.296021 0.064 Uiso 1 1 calc R U . . .
C42 C 0.24406(15) 0.9124(5) 0.2312(3) 0.0564(13) Uani 1 1 d . . . . .
H67 H 0.255608 0.841732 0.229222 0.068 Uiso 1 1 calc R U . . .
H68 H 0.222781 0.904730 0.251395 0.068 Uiso 1 1 calc R U . . .
C43 C 0.23047(18) 0.9611(5) 0.1640(3) 0.0651(16) Uani 1 1 d . . . . .
H69 H 0.238110 0.916729 0.131462 0.078 Uiso 1 1 calc R U . . .
H70 H 0.202466 0.968947 0.151062 0.078 Uiso 1 1 calc R U . . .
C44 C 0.24942(18) 1.0671(5) 0.1704(3) 0.0696(17) Uani 1 1 d . . . . .
H71 H 0.255163 1.087313 0.129264 0.084 Uiso 1 1 calc R U . . .
H72 H 0.232976 1.122427 0.181588 0.084 Uiso 1 1 calc R U . . .
C45 C 0.04789(15) 1.5366(4) 0.3673(3) 0.0520(13) Uani 1 1 d . . . . .
H73 H 0.032242 1.593011 0.341710 0.062 Uiso 1 1 calc R U . . .
H74 H 0.064329 1.566953 0.407214 0.062 Uiso 1 1 calc R U . . .
H75 H 0.031387 1.482414 0.378285 0.062 Uiso 1 1 calc R U . . .
C46 C 0.07218(13) 1.4864(3) 0.3280(2) 0.0376(10) Uani 1 1 d . . . . .
C47 C 0.09648(13) 1.4065(3) 0.3545(2) 0.0372(10) Uani 1 1 d . . . . .
C48 C 0.09769(16) 1.3652(4) 0.4215(2) 0.0555(14) Uani 1 1 d . . . . .
H76 H 0.121356 1.325683 0.438963 0.067 Uiso 1 1 calc R U . . .
H77 H 0.075953 1.318027 0.418710 0.067 Uiso 1 1 calc R U . . .
H78 H 0.096535 1.425142 0.450166 0.067 Uiso 1 1 calc R U . . .
C49 C 0.05430(15) 1.6150(4) 0.2407(3) 0.0549(15) Uani 1 1 d . . . . .
C50 C 0.0266(2) 1.6279(5) 0.1794(3) 0.072(2) Uani 1 1 d . . . . .
C51 C 0.0155(2) 1.7303(7) 0.1567(4) 0.099(3) Uani 1 1 d . . . . .
H79 H -0.002591 1.737671 0.115716 0.119 Uiso 1 1 calc R U . . .
C52 C 0.0294(3) 1.8201(6) 0.1904(6) 0.114(4) Uani 1 1 d . . . . .
H80 H 0.019963 1.888385 0.175081 0.137 Uiso 1 1 calc R U . . .
C53 C 0.0568(2) 1.8089(5) 0.2460(5) 0.108(3) Uani 1 1 d . . . . .
H81 H 0.067650 1.871237 0.268678 0.129 Uiso 1 1 calc R U . . .
C54 C 0.07041(17) 1.7101(4) 0.2725(4) 0.080(2) Uani 1 1 d . . . . .
C55A C 0.0104(3) 1.5301(6) 0.1409(3) 0.095(3) Uani 0.462(10) 1 d . . P A 1
H82A H 0.008190 1.479481 0.175761 0.113 Uiso 0.462(10) 1 calc R U P A 1
C55B C 0.0104(3) 1.5301(6) 0.1409(3) 0.095(3) Uani 0.538(10) 1 d . . P A 2
H82B H 0.030163 1.473532 0.154833 0.113 Uiso 0.538(10) 1 calc R U P A 2
C56A C -0.0349(3) 1.5320(11) 0.0915(6) 0.061(4) Uani 0.462(10) 1 d . . P A 1
H83A H -0.052271 1.558599 0.115792 0.074 Uiso 0.462(10) 1 calc R U P A 1
H84A H -0.042455 1.459883 0.075936 0.074 Uiso 0.462(10) 1 calc R U P A 1
H85A H -0.036078 1.578741 0.054308 0.074 Uiso 0.462(10) 1 calc R U P A 1
C56B C -0.0184(4) 1.4992(13) 0.1610(8) 0.099(5) Uani 0.538(10) 1 d . . P A 2
H83B H -0.027568 1.430619 0.141133 0.119 Uiso 0.538(10) 1 calc R U P A 2
H84B H -0.038810 1.552024 0.148595 0.119 Uiso 0.538(10) 1 calc R U P A 2
H85B H -0.010593 1.491735 0.208317 0.119 Uiso 0.538(10) 1 calc R U P A 2
C57A C 0.0312(3) 1.4680(10) 0.1051(6) 0.061(4) Uani 0.462(10) 1 d . . P A 1
H86A H 0.026166 1.392280 0.109524 0.073 Uiso 0.462(10) 1 calc R U P A 1
H87A H 0.058516 1.481655 0.122247 0.073 Uiso 0.462(10) 1 calc R U P A 1
H88A H 0.023147 1.488026 0.059109 0.073 Uiso 0.462(10) 1 calc R U P A 1
C57B C 0.0116(7) 1.5633(12) 0.0713(6) 0.145(10) Uani 0.538(10) 1 d . . P A 2
H86B H 0.034998 1.603029 0.073763 0.174 Uiso 0.538(10) 1 calc R U P A 2
H87B H -0.010445 1.608293 0.051746 0.174 Uiso 0.538(10) 1 calc R U P A 2
H88B H 0.010871 1.499614 0.044664 0.174 Uiso 0.538(10) 1 calc R U P A 2
C58 C 0.1067(2) 1.7112(5) 0.3284(5) 0.112(3) Uani 1 1 d . . . . .
H89 H 0.111983 1.635749 0.342803 0.134 Uiso 1 1 calc R U . . .
C59 C 0.1407(2) 1.7493(5) 0.3068(6) 0.146(5) Uani 1 1 d . . . . .
H90 H 0.143122 1.706851 0.269675 0.175 Uiso 1 1 calc R U . . .
H91 H 0.163811 1.741461 0.342627 0.175 Uiso 1 1 calc R U . . .
H92 H 0.137264 1.824288 0.294120 0.175 Uiso 1 1 calc R U . . .
C60 C 0.1039(3) 1.7740(6) 0.3875(5) 0.133(4) Uani 1 1 d . . . . .
H93 H 0.082616 1.747267 0.402642 0.160 Uiso 1 1 calc R U . . .
H94 H 0.099843 1.849279 0.375955 0.160 Uiso 1 1 calc R U . . .
H95 H 0.127602 1.766006 0.422096 0.160 Uiso 1 1 calc R U . . .
C61 C 0.15198(13) 1.3080(4) 0.3471(2) 0.0385(10) Uani 1 1 d . . . . .
C62 C 0.16247(15) 1.2082(4) 0.3225(2) 0.0448(12) Uani 1 1 d . . . . .
C63 C 0.19816(16) 1.1642(4) 0.3489(3) 0.0591(15) Uani 1 1 d . . . . .
H96 H 0.204248 1.098688 0.332061 0.071 Uiso 1 1 calc R U . . .
C64 C 0.22515(18) 1.2122(5) 0.3989(3) 0.0706(18) Uani 1 1 d . . . . .
H97 H 0.249069 1.179559 0.417248 0.085 Uiso 1 1 calc R U . . .
C65 C 0.21624(17) 1.3087(5) 0.4210(3) 0.0655(16) Uani 1 1 d . . . . .
H98 H 0.234838 1.342926 0.454716 0.079 Uiso 1 1 calc R U . . .
C66 C 0.18172(14) 1.3584(4) 0.3969(2) 0.0483(12) Uani 1 1 d . . . . .
C67 C 0.13287(16) 1.1510(4) 0.2715(3) 0.0519(13) Uani 1 1 d . . . . .
H99 H 0.117962 1.205738 0.241183 0.062 Uiso 1 1 calc R U . . .
C68 C 0.10555(18) 1.0941(4) 0.3029(3) 0.0653(16) Uani 1 1 d . . . . .
H100 H 0.084940 1.061875 0.269082 0.078 Uiso 1 1 calc R U . . .
H101 H 0.094891 1.145253 0.327749 0.078 Uiso 1 1 calc R U . . .
H102 H 0.119237 1.038423 0.332003 0.078 Uiso 1 1 calc R U . . .
C69 C 0.1490(2) 1.0727(5) 0.2309(3) 0.083(2) Uani 1 1 d . . . . .
H103 H 0.128077 1.039340 0.198316 0.100 Uiso 1 1 calc R U . . .
H104 H 0.163751 1.017811 0.259355 0.100 Uiso 1 1 calc R U . . .
H105 H 0.165509 1.110832 0.209190 0.100 Uiso 1 1 calc R U . . .
C70 C 0.17823(16) 1.4722(5) 0.4199(3) 0.0611(15) Uani 1 1 d . . . . .
H106 H 0.151272 1.494780 0.400985 0.073 Uiso 1 1 calc R U . . .
C71 C 0.2029(2) 1.5471(5) 0.3941(3) 0.0783(19) Uani 1 1 d . . . . .
H107 H 0.194946 1.546299 0.346575 0.094 Uiso 1 1 calc R U . . .
H108 H 0.229495 1.524569 0.409399 0.094 Uiso 1 1 calc R U . . .
H109 H 0.200293 1.619310 0.409677 0.094 Uiso 1 1 calc R U . . .
C72 C 0.1865(2) 1.4829(6) 0.4933(3) 0.093(2) Uani 1 1 d . . . . .
H110 H 0.169706 1.435399 0.509117 0.111 Uiso 1 1 calc R U . . .
H111 H 0.182117 1.556505 0.504351 0.111 Uiso 1 1 calc R U . . .
H112 H 0.213050 1.463612 0.513525 0.111 Uiso 1 1 calc R U . . .
C73 C 0.0018(3) 1.2205(11) 0.0523(4) 0.165(3) Uani 1 1 d D U . . .
H113 H -0.024400 1.202391 0.053461 0.198 Uiso 1 1 calc R U . . .
H114 H 0.001849 1.291915 0.032850 0.198 Uiso 1 1 calc R U . . .
C74 C 0.0166(4) 1.1446(10) 0.0192(5) 0.183(4) Uani 1 1 d D U . . .
H115 H 0.024319 1.180040 -0.016528 0.219 Uiso 1 1 calc R U . . .
H116 H -0.003855 1.093429 -0.000648 0.219 Uiso 1 1 calc R U . . .
C75 C 0.0481(3) 1.0870(10) 0.0573(4) 0.169(3) Uani 1 1 d D U . . .
H117 H 0.041494 1.011203 0.060507 0.203 Uiso 1 1 calc R U . . .
H118 H 0.069990 1.091580 0.038338 0.203 Uiso 1 1 calc R U . . .
C76 C 0.0565(3) 1.1358(10) 0.1179(4) 0.159(3) Uani 1 1 d D U . . .
H119 H 0.081929 1.169101 0.127780 0.191 Uiso 1 1 calc R U . . .
H120 H 0.056422 1.082562 0.151966 0.191 Uiso 1 1 calc R U . . .
C77 C 0.22743(17) 1.3723(5) 0.2506(3) 0.0713(17) Uani 1 1 d . . . . .
H121 H 0.224794 1.324135 0.213061 0.086 Uiso 1 1 calc R U . . .
H122 H 0.212778 1.341970 0.279148 0.086 Uiso 1 1 calc R U . . .
C78 C 0.26736(19) 1.3816(6) 0.2863(4) 0.096(3) Uani 1 1 d . . . . .
H123 H 0.282763 1.327545 0.271181 0.116 Uiso 1 1 calc R U . . .
H124 H 0.270591 1.371454 0.333360 0.116 Uiso 1 1 calc R U . . .
C79 C 0.27905(18) 1.4893(5) 0.2732(3) 0.0738(18) Uani 1 1 d . . . . .
H125 H 0.298303 1.485977 0.248324 0.089 Uiso 1 1 calc R U . . .
H126 H 0.290119 1.527520 0.314391 0.089 Uiso 1 1 calc R U . . .
C80 C 0.2445(2) 1.5441(6) 0.2351(5) 0.113(3) Uani 1 1 d . . . . .
H127 H 0.240335 1.610108 0.257428 0.136 Uiso 1 1 calc R U . . .
H128 H 0.247216 1.563182 0.191654 0.136 Uiso 1 1 calc R U . . .
C81 C 0.1573(3) 1.2861(8) 0.0907(4) 0.110(3) Uani 1 1 d . . . . .
H129 H 0.146491 1.218596 0.069812 0.132 Uiso 1 1 calc R U . . .
H130 H 0.176261 1.269897 0.132160 0.132 Uiso 1 1 calc R U . . .
C82 C 0.1745(3) 1.3485(9) 0.0473(6) 0.131(4) Uani 1 1 d . . . . .
H131 H 0.186289 1.301056 0.021377 0.157 Uiso 1 1 calc R U . . .
H132 H 0.194091 1.397565 0.072731 0.157 Uiso 1 1 calc R U . . .
C83 C 0.1423(3) 1.4090(8) 0.0045(4) 0.111(3) Uani 1 1 d . . . . .
H133 H 0.134381 1.377480 -0.039465 0.133 Uiso 1 1 calc R U . . .
H134 H 0.149254 1.484450 0.001026 0.133 Uiso 1 1 calc R U . . .
C84 C 0.1117(2) 1.3983(8) 0.0388(4) 0.113(3) Uani 1 1 d . . . . .
H135 H 0.100836 1.468942 0.043891 0.136 Uiso 1 1 calc R U . . .
H136 H 0.091006 1.352116 0.013612 0.136 Uiso 1 1 calc R U . . .
C85A C 0.1565(4) 1.6553(11) 0.1004(8) 0.078(3) Uani 0.582(10) 1 d D U P B 3
H137 H 0.153430 1.628417 0.055822 0.094 Uiso 0.582(10) 1 calc R U P B 3
H138 H 0.179317 1.622135 0.129689 0.094 Uiso 0.582(10) 1 calc R U P B 3
C85B C 0.1649(6) 1.6944(17) 0.1177(9) 0.077(4) Uani 0.418(10) 1 d D U P B 4
H237 H 0.176308 1.627306 0.107627 0.092 Uiso 0.418(10) 1 calc R U P B 4
H238 H 0.185488 1.745102 0.137408 0.092 Uiso 0.418(10) 1 calc R U P B 4
C86A C 0.1597(5) 1.7704(11) 0.1023(9) 0.105(4) Uani 0.582(10) 1 d D U P B 3
H139 H 0.169125 1.796238 0.065682 0.125 Uiso 0.582(10) 1 calc R U P B 3
H140 H 0.177699 1.793668 0.143452 0.125 Uiso 0.582(10) 1 calc R U P B 3
C86B C 0.1375(6) 1.7418(15) 0.0561(9) 0.092(5) Uani 0.418(10) 1 d D U P B 4
H239 H 0.124823 1.684775 0.026189 0.111 Uiso 0.418(10) 1 calc R U P B 4
H240 H 0.151348 1.788738 0.033068 0.111 Uiso 0.418(10) 1 calc R U P B 4
C87A C 0.1214(4) 1.8126(16) 0.0973(8) 0.094(4) Uani 0.582(10) 1 d D U P B 3
H141 H 0.111898 1.854442 0.056942 0.113 Uiso 0.582(10) 1 calc R U P B 3
H142 H 0.121330 1.858079 0.134993 0.113 Uiso 0.582(10) 1 calc R U P B 3
C87B C 0.1079(7) 1.807(2) 0.0815(9) 0.094(5) Uani 0.418(10) 1 d D U P B 4
H241 H 0.109979 1.884222 0.075008 0.113 Uiso 0.418(10) 1 calc R U P B 4
H242 H 0.081459 1.783109 0.061467 0.113 Uiso 0.418(10) 1 calc R U P B 4
C88B C 0.1219(5) 1.7750(11) 0.1537(7) 0.083(4) Uani 0.418(10) 1 d D U P B 4
H243 H 0.139088 1.830526 0.178140 0.099 Uiso 0.418(10) 1 calc R U P B 4
H244 H 0.099948 1.768428 0.172367 0.099 Uiso 0.418(10) 1 calc R U P B 4
C88A C 0.0973(3) 1.7131(9) 0.0962(6) 0.078(3) Uani 0.582(10) 1 d D U P B 3
H143 H 0.079705 1.722474 0.123815 0.094 Uiso 0.582(10) 1 calc R U P B 3
H144 H 0.082424 1.695868 0.051467 0.094 Uiso 0.582(10) 1 calc R U P B 3
C89 C 0.26670(17) 0.8107(5) 0.4834(3) 0.0615(14) Uani 1 1 d D U . . .
H145 H 0.290691 0.845750 0.507041 0.074 Uiso 1 1 calc R U . . .
H146 H 0.272763 0.740856 0.467237 0.074 Uiso 1 1 calc R U . . .
C90 C 0.24487(16) 0.8791(5) 0.4283(3) 0.0630(14) Uani 1 1 d D U . . .
H147 H 0.260869 0.938228 0.420151 0.076 Uiso 1 1 calc R U . C 5
H148 H 0.235981 0.836706 0.388050 0.076 Uiso 1 1 calc R U . C 5
C91A C 0.21236(17) 0.9201(5) 0.4497(3) 0.0648(13) Uani 0.5 1 d D U P D 5
H149 H 0.219179 0.986092 0.475352 0.078 Uiso 0.5 1 calc R U P D 5
H150 H 0.190235 0.934249 0.412136 0.078 Uiso 0.5 1 calc R U P D 5
C91B C 0.21236(17) 0.9201(5) 0.4497(3) 0.0648(13) Uani 0.5 1 d D U P D 6
H249 H 0.211468 0.998594 0.446400 0.078 Uiso 0.5 1 calc R U P D 6
H250 H 0.188309 0.891338 0.421528 0.078 Uiso 0.5 1 calc R U P D 6
C92A C 0.2047(3) 0.8355(8) 0.4886(5) 0.0462(19) Uani 0.5 1 d D U P D 5
H151 H 0.189091 0.861351 0.516879 0.055 Uiso 0.5 1 calc R U P D 5
H152 H 0.190595 0.777802 0.460737 0.055 Uiso 0.5 1 calc R U P D 5
C92B C 0.2167(3) 0.8881(7) 0.5159(4) 0.0395(18) Uani 0.5 1 d D U P D 6
H251 H 0.228417 0.945992 0.545988 0.047 Uiso 0.5 1 calc R U P D 6
H252 H 0.191662 0.870775 0.522889 0.047 Uiso 0.5 1 calc R U P D 6
N1 N 0.40898(9) 0.9485(2) 0.30192(15) 0.0246(7) Uani 1 1 d . . . . .
N2 N 0.44255(9) 1.1285(2) 0.25834(14) 0.0249(7) Uani 1 1 d . . . . .
N3 N 0.06404(11) 1.5132(3) 0.26187(18) 0.0400(9) Uani 1 1 d . . . . .
N4 N 0.11635(11) 1.3456(3) 0.31910(16) 0.0348(8) Uani 1 1 d . . . . .
O1 O 0.43960(10) 0.8731(3) 0.08920(15) 0.0501(9) Uani 1 1 d . . . . .
O2 O 0.34156(11) 1.0128(3) 0.08216(16) 0.0601(10) Uani 1 1 d . . . . .
O3 O 0.32543(9) 1.2736(3) 0.13139(17) 0.0519(9) Uani 1 1 d . . . . .
O4 O 0.28376(10) 1.0551(3) 0.22144(18) 0.0612(10) Uani 1 1 d . . . . .
O5 O 0.0282(2) 1.2148(7) 0.1165(3) 0.154(2) Uani 1 1 d D U . . .
O6 O 0.21310(11) 1.4735(4) 0.2288(2) 0.0760(12) Uani 1 1 d . . . . .
O7 O 0.12849(15) 1.3527(4) 0.1008(2) 0.0913(15) Uani 1 1 d . . . . .
O8A O 0.1243(2) 1.6334(7) 0.1213(4) 0.062(2) Uani 0.582(10) 1 d D U P B 3
O8B O 0.1415(4) 1.6760(9) 0.1590(7) 0.075(3) Uani 0.418(10) 1 d D U P B 4
O9 O 0.24038(16) 0.7975(4) 0.5268(3) 0.1031(15) Uani 1 1 d D U . . .
RB1 Rb 0.46432(2) 0.91799(3) 0.22726(2) 0.02860(10) Uani 1 1 d . . . . .
RB2 Rb 0.35980(2) 1.09207(3) 0.21378(2) 0.03379(10) Uani 1 1 d . . . . .
RB3 Rb 0.03912(2) 1.29478(4) 0.24546(2) 0.04692(13) Uani 1 1 d . . . . .
RB4 Rb 0.13230(2) 1.47418(4) 0.21836(2) 0.04229(12) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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
C3 C2 N1 121.0(3) . . ?
C3 C2 C1 120.0(3) . . ?
N1 C2 C1 117.8(3) . . ?
C3 C2 RB1 77.7(2) . . ?
N1 C2 RB1 71.55(18) . . ?
C1 C2 RB1 111.5(2) . . ?
C3 C2 RB2 79.4(2) . . ?
N1 C2 RB2 47.20(17) . . ?
C1 C2 RB2 158.3(2) . . ?
RB1 C2 RB2 80.68(8) . . ?
C2 C3 N2 122.2(3) . . ?
C2 C3 C4 120.8(3) . . ?
N2 C3 C4 115.8(3) . . ?
C2 C3 RB1 76.4(2) . . ?
N2 C3 RB1 69.94(18) . . ?
C4 C3 RB1 115.5(2) . . ?
C2 C3 RB2 78.9(2) . . ?
N2 C3 RB2 50.58(18) . . ?
C4 C3 RB2 156.1(2) . . ?
RB1 C3 RB2 80.39(8) . . ?
N1 C5 C10 116.4(3) . . ?
N1 C5 C6 128.2(3) . . ?
C10 C5 C6 115.3(4) . . ?
N1 C5 RB2 58.64(19) . . ?
C10 C5 RB2 95.2(2) . . ?
C6 C5 RB2 113.4(2) . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 C11 116.4(3) . . ?
C5 C6 C11 123.2(3) . . ?
C8 C7 C6 122.8(4) . . ?
C7 C8 C9 117.7(4) . . ?
C10 C9 C8 122.4(4) . . ?
C9 C10 C5 120.8(4) . . ?
C9 C10 C14 119.6(4) . . ?
C5 C10 C14 119.5(3) . . ?
C9 C10 RB2 135.5(3) . . ?
C5 C10 RB2 62.2(2) . . ?
C14 C10 RB2 78.1(2) . . ?
C12 C11 C6 110.7(4) . . ?
C12 C11 C13 109.7(3) . . ?
C6 C11 C13 113.5(3) . . ?
C16 C14 C10 111.0(3) . . ?
C16 C14 C15 109.7(4) . . ?
C10 C14 C15 113.6(4) . . ?
C16 C14 RB2 141.9(3) . . ?
C10 C14 RB2 78.5(2) . . ?
C15 C14 RB2 98.4(3) . . ?
C14 C16 RB1 84.9(3) . . ?
N2 C17 C22 125.7(3) . . ?
N2 C17 C18 118.0(3) . . ?
C22 C17 C18 116.1(3) . . ?
N2 C17 RB2 59.66(19) . . ?
C22 C17 RB2 96.5(2) . . ?
C18 C17 RB2 111.7(2) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 C23 120.8(3) . . ?
C17 C18 C23 118.6(3) . . ?
C19 C18 RB1 63.6(2) . 2_655 ?
C17 C18 RB1 94.1(2) . 2_655 ?
C23 C18 RB1 109.6(2) . 2_655 ?
C18 C19 C20 121.9(3) . . ?
C18 C19 RB1 94.3(2) . 2_655 ?
C20 C19 RB1 78.2(2) . 2_655 ?
C21 C20 C19 118.1(4) . . ?
C21 C20 RB1 96.9(2) . 2_655 ?
C19 C20 RB1 77.5(2) . 2_655 ?
C20 C21 C22 122.6(4) . . ?
C20 C21 RB1 61.6(2) . 2_655 ?
C22 C21 RB1 96.4(2) . 2_655 ?
C21 C22 C17 120.1(3) . . ?
C21 C22 C26 117.9(3) . . ?
C17 C22 C26 121.3(3) . . ?
C18 C23 C24 110.2(3) . . ?
C18 C23 C25 113.8(3) . . ?
C24 C23 C25 109.6(3) . . ?
C23 C24 RB1 82.2(2) . . ?
C22 C26 C27 114.8(4) . . ?
C22 C26 C28 110.7(3) . . ?
C27 C26 C28 108.2(3) . . ?
C22 C26 RB2 84.2(2) . . ?
C27 C26 RB2 154.3(3) . . ?
C28 C26 RB2 78.4(2) . . ?
C26 C28 RB2 77.5(2) . . ?
O1 C29 C30 105.8(4) . . ?
C31 C30 C29 101.5(4) . . ?
C30 C31 C32 102.2(4) . . ?
O1 C32 C31 106.7(4) . . ?
O1 C32 RB1 47.8(2) . . ?
C31 C32 RB1 149.0(4) . . ?
O2 C33 C34 105.3(5) . . ?
C35 C34 C33 102.8(5) . . ?
C34 C35 C36 103.9(5) . . ?
O2 C36 C35 105.8(5) . . ?
O2 C36 RB2 53.3(2) . . ?
C35 C36 RB2 144.6(4) . . ?
O3 C37 C38 104.6(4) . . ?
C37 C38 C39 101.8(5) . . ?
C38 C39 C40 104.3(5) . . ?
O3 C40 C39 106.7(5) . . ?
O4 C41 C42 105.5(4) . . ?
C43 C42 C41 104.3(5) . . ?
C44 C43 C42 104.4(5) . . ?
O4 C44 C43 105.3(5) . . ?
C47 C46 N3 122.4(4) . . ?
C47 C46 C45 119.4(4) . . ?
N3 C46 C45 117.5(4) . . ?
C47 C46 RB3 76.6(3) . . ?
N3 C46 RB3 70.3(2) . . ?
C45 C46 RB3 116.9(3) . . ?
C47 C46 RB4 78.3(3) . . ?
N3 C46 RB4 50.2(2) . . ?
C45 C46 RB4 157.6(3) . . ?
RB3 C46 RB4 78.81(9) . . ?
C46 C47 N4 123.4(4) . . ?
C46 C47 C48 119.9(4) . . ?
N4 C47 C48 115.8(4) . . ?
C46 C47 RB3 77.5(3) . . ?
N4 C47 RB3 71.6(2) . . ?
C48 C47 RB3 114.1(3) . . ?
C46 C47 RB4 80.0(2) . . ?
N4 C47 RB4 48.83(19) . . ?
C48 C47 RB4 157.3(3) . . ?
RB3 C47 RB4 79.26(9) . . ?
N3 C49 C54 126.1(6) . . ?
N3 C49 C50 117.6(5) . . ?
C54 C49 C50 116.2(5) . . ?
N3 C49 RB4 54.8(2) . . ?
C54 C49 RB4 104.1(3) . . ?
C50 C49 RB4 109.5(3) . . ?
C51 C50 C49 119.3(7) . . ?
C51 C50 C55B 121.9(7) . . ?
C49 C50 C55B 118.9(5) . . ?
C51 C50 C55A 121.9(7) . . ?
C49 C50 C55A 118.9(5) . . ?
C52 C51 C50 123.3(8) . . ?
C52 C51 RB3 70.7(4) . 2 ?
C50 C51 RB3 99.8(4) . 2 ?
C53 C52 C51 117.7(6) . . ?
C53 C52 RB3 95.4(5) . 2 ?
C51 C52 RB3 85.5(4) . 2 ?
C52 C53 C54 123.5(8) . . ?
C52 C53 RB3 62.6(4) . 2 ?
C54 C53 RB3 100.5(4) . 2 ?
C53 C54 C49 119.8(8) . . ?
C53 C54 C58 116.6(6) . . ?
C49 C54 C58 122.8(5) . . ?
C57A C55A C50 123.0(9) . . ?
C57A C55A C56A 103.9(8) . . ?
C50 C55A C56A 119.8(6) . . ?
C57A C55A RB3 77.5(6) . . ?
C50 C55A RB3 108.5(3) . . ?
C56A C55A RB3 117.2(6) . . ?
C56B C55B C50 107.3(8) . . ?
C56B C55B C57B 128.9(14) . . ?
C50 C55B C57B 101.3(9) . . ?
C56B C55B RB3 71.5(8) . . ?
C50 C55B RB3 108.5(3) . . ?
C57B C55B RB3 135.9(6) . . ?
C55B C56B RB3 87.9(8) . . ?
C55A C57A RB3 79.8(6) . . ?
C59 C58 C60 109.4(7) . . ?
C59 C58 C54 112.0(8) . . ?
C60 C58 C54 114.8(7) . . ?
N4 C61 C66 127.6(4) . . ?
N4 C61 C62 117.0(4) . . ?
C66 C61 C62 115.3(4) . . ?
N4 C61 RB4 57.2(2) . . ?
C66 C61 RB4 106.3(3) . . ?
C62 C61 RB4 105.0(3) . . ?
C63 C62 C61 120.5(5) . . ?
C63 C62 C67 121.3(5) . . ?
C61 C62 C67 118.1(4) . . ?
C64 C63 C62 122.5(5) . . ?
C65 C64 C63 117.8(5) . . ?
C64 C65 C66 123.3(6) . . ?
C65 C66 C61 120.5(5) . . ?
C65 C66 C70 116.8(5) . . ?
C61 C66 C70 122.4(4) . . ?
C62 C67 C68 109.5(4) . . ?
C62 C67 C69 114.2(5) . . ?
C68 C67 C69 110.2(5) . . ?
C67 C68 RB3 88.9(3) . . ?
C71 C70 C72 110.4(5) . . ?
C71 C70 C66 110.9(5) . . ?
C72 C70 C66 113.9(5) . . ?
C74 C73 O5 101.4(9) . . ?
C73 C74 C75 115.3(10) . . ?
C76 C75 C74 104.4(10) . . ?
C75 C76 O5 108.1(9) . . ?
C75 C76 RB3 156.7(8) . . ?
O5 C76 RB3 49.6(4) . . ?
O6 C77 C78 109.4(5) . . ?
O6 C77 RB4 50.2(3) . . ?
C78 C77 RB4 148.5(5) . . ?
C77 C78 C79 105.9(6) . . ?
C78 C79 C80 106.6(5) . . ?
O6 C80 C79 107.9(5) . . ?
O7 C81 C82 104.0(8) . . ?
C81 C82 C83 105.0(8) . . ?
C82 C83 C84 102.8(8) . . ?
O7 C84 C83 107.4(7) . . ?
O8A C85A C86A 105.0(11) . . ?
C86A C85A RB4 129.2(10) . . ?
O8B C85B C86B 103.7(14) . . ?
C85A C86A C87A 106.7(12) . . ?
C85B C86B C87B 104.8(14) . . ?
C86A C87A C88A 103.8(13) . . ?
C88B C87B C86B 97.9(15) . . ?
O8B C88B C87B 109.3(13) . . ?
O8A C88A C87A 103.7(10) . . ?
C90 C89 O9 104.6(4) . . ?
C91B C90 C89 105.0(4) . . ?
C91A C90 C89 105.0(4) . . ?
C92A C91A C90 102.8(6) . . ?
C92B C91B C90 108.8(5) . . ?
O9 C92A C91A 106.9(7) . . ?
O9 C92B C91B 106.8(6) . . ?
C5 N1 C2 123.0(3) . . ?
C5 N1 RB2 97.5(2) . . ?
C2 N1 RB2 111.6(2) . . ?
C5 N1 RB1 143.6(2) . . ?
C2 N1 RB1 81.14(19) . . ?
RB2 N1 RB1 97.28(9) . . ?
C17 N2 C3 120.7(3) . . ?
C17 N2 RB1 147.8(2) . . ?
C3 N2 RB1 82.7(2) . . ?
C17 N2 RB2 96.8(2) . . ?
C3 N2 RB2 107.7(2) . . ?
RB1 N2 RB2 96.01(9) . . ?
C49 N3 C46 121.4(4) . . ?
C49 N3 RB3 143.4(4) . . ?
C46 N3 RB3 82.4(2) . . ?
C49 N3 RB4 102.6(3) . . ?
C46 N3 RB4 108.1(3) . . ?
RB3 N3 RB4 93.98(10) . . ?
C61 N4 C47 121.4(4) . . ?
C61 N4 RB4 99.4(3) . . ?
C47 N4 RB4 109.6(2) . . ?
C61 N4 RB3 146.6(3) . . ?
C47 N4 RB3 81.1(2) . . ?
RB4 N4 RB3 94.60(10) . . ?
C32 O1 C29 108.6(4) . . ?
C32 O1 RB1 111.1(3) . . ?
C29 O1 RB1 138.6(3) . . ?
C33 O2 C36 109.6(4) . . ?
C33 O2 RB2 135.4(3) . . ?
C36 O2 RB2 103.5(3) . . ?
C40 O3 C37 108.9(4) . . ?
C40 O3 RB2 134.9(3) . . ?
C37 O3 RB2 116.1(3) . . ?
C41 O4 C44 105.2(4) . . ?
C41 O4 RB2 125.2(3) . . ?
C44 O4 RB2 127.1(3) . . ?
C76 O5 C73 110.4(7) . . ?
C76 O5 RB3 108.1(5) . . ?
C73 O5 RB3 141.2(6) . . ?
C77 O6 C80 108.3(5) . . ?
C77 O6 RB4 108.0(3) . . ?
C80 O6 RB4 141.3(4) . . ?
C81 O7 C84 104.5(6) . . ?
C81 O7 RB4 125.5(4) . . ?
C84 O7 RB4 120.0(5) . . ?
C85A O8A C88A 107.6(8) . . ?
C85A O8A RB4 116.3(7) . . ?
C88A O8A RB4 134.8(6) . . ?
C85B O8B C88B 100.6(12) . . ?
C85B O8B RB4 125.7(10) . . ?
C88B O8B RB4 133.2(8) . . ?
C92B O9 C89 105.8(5) . . ?
C92A O9 C89 104.2(5) . . ?
N2 RB1 O1 112.48(9) . . ?
N2 RB1 N1 58.70(9) . . ?
O1 RB1 N1 120.70(9) . . ?
N2 RB1 C2 48.38(9) . . ?
O1 RB1 C2 145.03(10) . . ?
N1 RB1 C2 27.31(9) . . ?
N2 RB1 C3 27.31(9) . . ?
O1 RB1 C3 139.29(10) . . ?
N1 RB1 C3 47.70(9) . . ?
C2 RB1 C3 25.93(10) . . ?
N2 RB1 C19 105.19(9) . 2_645 ?
O1 RB1 C19 127.69(10) . 2_645 ?
N1 RB1 C19 109.44(9) . 2_645 ?
C2 RB1 C19 87.27(10) . 2_645 ?
C3 RB1 C19 85.85(10) . 2_645 ?
N2 RB1 C20 95.68(9) . 2_645 ?
O1 RB1 C20 115.09(10) . 2_645 ?
N1 RB1 C20 123.93(9) . 2_645 ?
C2 RB1 C20 97.43(10) . 2_645 ?
C3 RB1 C20 85.76(10) . 2_645 ?
C19 RB1 C20 24.31(9) 2_645 2_645 ?
N2 RB1 C16 116.77(10) . . ?
O1 RB1 C16 78.62(11) . . ?
N1 RB1 C16 62.78(9) . . ?
C2 RB1 C16 86.14(10) . . ?
C3 RB1 C16 110.23(10) . . ?
C19 RB1 C16 114.96(10) 2_645 . ?
C20 RB1 C16 137.47(10) 2_645 . ?
N2 RB1 C32 109.76(10) . . ?
O1 RB1 C32 21.16(10) . . ?
N1 RB1 C32 138.76(11) . . ?
C2 RB1 C32 155.69(11) . . ?
C3 RB1 C32 136.13(11) . . ?
C19 RB1 C32 111.80(11) 2_645 . ?
C20 RB1 C32 95.22(11) 2_645 . ?
C16 RB1 C32 98.38(11) . . ?
N2 RB1 C18 126.79(9) . 2_645 ?
O1 RB1 C18 113.55(9) . 2_645 ?
N1 RB1 C18 114.42(8) . 2_645 ?
C2 RB1 C18 99.38(9) . 2_645 ?
C3 RB1 C18 104.82(9) . 2_645 ?
C19 RB1 C18 22.08(8) 2_645 2_645 ?
C20 RB1 C18 40.27(9) 2_645 2_645 ?
C16 RB1 C18 97.24(9) . 2_645 ?
C32 RB1 C18 103.69(10) . 2_645 ?
N2 RB1 C24 58.89(9) . . ?
O1 RB1 C24 81.49(10) . . ?
N1 RB1 C24 117.54(8) . . ?
C2 RB1 C24 102.49(9) . . ?
C3 RB1 C24 76.57(9) . . ?
C19 RB1 C24 88.58(9) 2_645 . ?
C20 RB1 C24 64.86(9) 2_645 . ?
C16 RB1 C24 155.49(10) . . ?
C32 RB1 C24 64.66(10) . . ?
C18 RB1 C24 103.77(8) 2_645 . ?
N2 RB1 C21 108.41(9) . 2_645 ?
O1 RB1 C21 93.88(9) . 2_645 ?
N1 RB1 C21 145.35(9) . 2_645 ?
C2 RB1 C21 118.86(9) . 2_645 ?
C3 RB1 C21 104.92(9) . 2_645 ?
C19 RB1 C21 38.85(9) 2_645 2_645 ?
C20 RB1 C21 21.48(9) 2_645 2_645 ?
C16 RB1 C21 133.65(9) . 2_645 ?
C32 RB1 C21 74.73(10) . 2_645 ?
C18 RB1 C21 43.98(8) 2_645 2_645 ?
C24 RB1 C21 61.68(9) . 2_645 ?
O4 RB2 N1 107.81(10) . . ?
O4 RB2 O2 91.52(11) . . ?
N1 RB2 O2 111.26(10) . . ?
O4 RB2 O3 84.05(10) . . ?
N1 RB2 O3 166.13(9) . . ?
O2 RB2 O3 74.68(11) . . ?
O4 RB2 N2 158.71(10) . . ?
N1 RB2 N2 58.60(9) . . ?
O2 RB2 N2 108.43(10) . . ?
O3 RB2 N2 107.89(9) . . ?
O4 RB2 C5 83.92(10) . . ?
N1 RB2 C5 23.90(9) . . ?
O2 RB2 C5 112.63(10) . . ?
O3 RB2 C5 166.08(10) . . ?
N2 RB2 C5 81.59(9) . . ?
O4 RB2 C17 152.78(10) . . ?
N1 RB2 C17 80.72(9) . . ?
O2 RB2 C17 109.78(9) . . ?
O3 RB2 C17 85.47(9) . . ?
N2 RB2 C17 23.50(8) . . ?
C5 RB2 C17 102.27(9) . . ?
O4 RB2 C36 111.09(13) . . ?
N1 RB2 C36 114.24(12) . . ?
O2 RB2 C36 23.30(11) . . ?
O3 RB2 C36 66.05(13) . . ?
N2 RB2 C36 90.04(11) . . ?
C5 RB2 C36 125.28(12) . . ?
C17 RB2 C36 87.17(11) . . ?
O4 RB2 C2 120.18(9) . . ?
N1 RB2 C2 21.17(8) . . ?
O2 RB2 C2 124.25(10) . . ?
O3 RB2 C2 145.42(9) . . ?
N2 RB2 C2 41.82(8) . . ?
C5 RB2 C2 40.67(9) . . ?
C17 RB2 C2 61.61(8) . . ?
C36 RB2 C2 118.55(12) . . ?
O4 RB2 C3 137.79(9) . . ?
N1 RB2 C3 41.56(8) . . ?
O2 RB2 C3 123.49(10) . . ?
O3 RB2 C3 124.60(9) . . ?
N2 RB2 C3 21.71(8) . . ?
C5 RB2 C3 62.34(9) . . ?
C17 RB2 C3 39.93(8) . . ?
C36 RB2 C3 109.09(12) . . ?
C2 RB2 C3 21.68(8) . . ?
O4 RB2 C26 111.80(10) . . ?
N1 RB2 C26 82.00(9) . . ?
O2 RB2 C26 148.76(9) . . ?
O3 RB2 C26 86.95(9) . . ?
N2 RB2 C26 53.21(9) . . ?
C5 RB2 C26 91.04(9) . . ?
C17 RB2 C26 42.46(9) . . ?
C36 RB2 C26 125.63(11) . . ?
C2 RB2 C26 62.08(8) . . ?
C3 RB2 C26 49.41(8) . . ?
O4 RB2 C28 91.95(11) . . ?
N1 RB2 C28 101.22(9) . . ?
O2 RB2 C28 144.47(10) . . ?
O3 RB2 C28 70.55(10) . . ?
N2 RB2 C28 76.27(9) . . ?
C5 RB2 C28 102.90(9) . . ?
C17 RB2 C28 60.85(9) . . ?
C36 RB2 C28 127.43(11) . . ?
C2 RB2 C28 83.45(9) . . ?
C3 RB2 C28 73.34(9) . . ?
C26 RB2 C28 24.13(9) . . ?
O5 RB3 N3 114.2(2) . . ?
O5 RB3 N4 117.58(16) . . ?
N3 RB3 N4 59.77(10) . . ?
O5 RB3 C47 142.52(18) . . ?
N3 RB3 C47 48.28(11) . . ?
N4 RB3 C47 27.33(11) . . ?
O5 RB3 C46 140.3(2) . . ?
N3 RB3 C46 27.28(11) . . ?
N4 RB3 C46 48.31(11) . . ?
C47 RB3 C46 25.90(12) . . ?
O5 RB3 C52 122.0(2) . 2_545 ?
N3 RB3 C52 96.39(15) . 2_545 ?
N4 RB3 C52 120.4(2) . 2_545 ?
C47 RB3 C52 94.78(19) . 2_545 ?
C46 RB3 C52 84.61(15) . 2_545 ?
O5 RB3 C51 124.3(2) . 2_545 ?
N3 RB3 C51 112.04(14) . 2_545 ?
N4 RB3 C51 111.61(16) . 2_545 ?
C47 RB3 C51 92.08(14) . 2_545 ?
C46 RB3 C51 92.28(13) . 2_545 ?
C52 RB3 C51 23.9(2) 2_545 2_545 ?
O5 RB3 C68 89.35(19) . . ?
N3 RB3 C68 118.65(12) . . ?
N4 RB3 C68 59.13(11) . . ?
C47 RB3 C68 78.05(13) . . ?
C46 RB3 C68 103.85(13) . . ?
C52 RB3 C68 118.4(2) 2_545 . ?
C51 RB3 C68 94.6(2) 2_545 . ?
O5 RB3 C56B 81.5(3) . . ?
N3 RB3 C56B 59.3(3) . . ?
N4 RB3 C56B 118.6(3) . . ?
C47 RB3 C56B 104.6(3) . . ?
C46 RB3 C56B 78.9(3) . . ?
C52 RB3 C56B 73.5(4) 2_545 . ?
C51 RB3 C56B 97.1(3) 2_545 . ?
C68 RB3 C56B 167.9(3) . . ?
O5 RB3 C53 100.5(2) . 2_545 ?
N3 RB3 C53 103.23(13) . 2_545 ?
N4 RB3 C53 141.80(18) . 2_545 ?
C47 RB3 C53 115.10(18) . 2_545 ?
C46 RB3 C53 100.01(15) . 2_545 ?
C52 RB3 C53 22.0(2) 2_545 2_545 ?
C51 RB3 C53 38.9(2) 2_545 2_545 ?
C68 RB3 C53 128.23(16) . 2_545 ?
C56B RB3 C53 61.8(3) . 2_545 ?
O5 RB3 C76 22.30(19) . . ?
N3 RB3 C76 120.7(2) . . ?
N4 RB3 C76 101.0(2) . . ?
C47 RB3 C76 128.3(2) . . ?
C46 RB3 C76 139.7(2) . . ?
C52 RB3 C76 135.0(2) 2_545 . ?
C51 RB3 C76 126.7(3) 2_545 . ?
C68 RB3 C76 67.3(2) . . ?
C56B RB3 C76 102.8(3) . . ?
C53 RB3 C76 116.4(2) 2_545 . ?
O5 RB3 C57A 57.2(3) . . ?
N3 RB3 C57A 59.0(2) . . ?
N4 RB3 C57A 99.5(2) . . ?
C47 RB3 C57A 104.0(2) . . ?
C46 RB3 C57A 86.3(2) . . ?
C52 RB3 C57A 113.4(3) 2_545 . ?
C51 RB3 C57A 136.6(3) 2_545 . ?
C68 RB3 C57A 127.9(2) . . ?
C53 RB3 C57A 98.7(3) 2_545 . ?
C76 RB3 C57A 72.4(3) . . ?
O8A RB4 N4 160.31(15) . . ?
N4 RB4 O8B 153.1(2) . . ?
O8A RB4 O6 87.76(17) . . ?
N4 RB4 O6 110.35(11) . . ?
O8B RB4 O6 78.5(3) . . ?
O8A RB4 O7 76.6(2) . . ?
N4 RB4 O7 112.29(13) . . ?
O8B RB4 O7 93.8(3) . . ?
O6 RB4 O7 82.91(15) . . ?
O8A RB4 N3 100.65(15) . . ?
N4 RB4 N3 59.66(10) . . ?
O8B RB4 N3 101.6(2) . . ?
O6 RB4 N3 155.82(13) . . ?
O7 RB4 N3 121.00(13) . . ?
O8A RB4 C61 171.6(2) . . ?
N4 RB4 C61 23.47(11) . . ?
O8B RB4 C61 151.0(4) . . ?
O6 RB4 C61 86.92(11) . . ?
O7 RB4 C61 109.24(13) . . ?
N3 RB4 C61 81.80(10) . . ?
O8A RB4 C49 79.34(16) . . ?
N4 RB4 C49 81.14(11) . . ?
O8B RB4 C49 79.1(2) . . ?
O6 RB4 C49 147.27(14) . . ?
O7 RB4 C49 122.15(15) . . ?
N3 RB4 C49 22.54(10) . . ?
C61 RB4 C49 101.83(12) . . ?
O8A RB4 C77 107.21(18) . . ?
N4 RB4 C77 92.06(13) . . ?
O8B RB4 C77 100.1(3) . . ?
O6 RB4 C77 21.88(12) . . ?
O7 RB4 C77 78.35(16) . . ?
N3 RB4 C77 149.46(13) . . ?
C61 RB4 C77 68.88(13) . . ?
C49 RB4 C77 159.48(16) . . ?
O8A RB4 C47 140.26(16) . . ?
N4 RB4 C47 21.61(10) . . ?
O8B RB4 C47 132.2(2) . . ?
O6 RB4 C47 121.38(11) . . ?
O7 RB4 C47 129.08(13) . . ?
N3 RB4 C47 42.01(10) . . ?
C61 RB4 C47 40.37(11) . . ?
C49 RB4 C47 61.49(11) . . ?
C77 RB4 C47 107.66(13) . . ?
O8A RB4 C46 118.80(16) . . ?
N4 RB4 C46 42.15(10) . . ?
O8B RB4 C46 114.1(2) . . ?
O6 RB4 C46 137.08(12) . . ?
O7 RB4 C46 133.19(13) . . ?
N3 RB4 C46 21.64(10) . . ?
C61 RB4 C46 62.07(11) . . ?
C49 RB4 C46 39.77(11) . . ?
C77 RB4 C46 127.92(14) . . ?
C47 RB4 C46 21.71(10) . . ?
O8A RB4 C85A 19.8(2) . . ?
N4 RB4 C85A 175.1(3) . . ?
O6 RB4 C85A 68.1(2) . . ?
O7 RB4 C85A 72.4(3) . . ?
N3 RB4 C85A 119.7(2) . . ?
C61 RB4 C85A 154.8(2) . . ?
C49 RB4 C85A 97.7(2) . . ?
C77 RB4 C85A 87.4(2) . . ?
C47 RB4 C85A 155.2(2) . . ?
C46 RB4 C85A 135.8(2) . . ?
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
C1 C2 1.523(5) . ?
C2 C3 1.367(5) . ?
C2 N1 1.411(5) . ?
C2 RB1 3.040(3) . ?
C2 RB2 3.633(4) . ?
C3 N2 1.413(5) . ?
C3 C4 1.518(5) . ?
C3 RB1 3.055(3) . ?
C3 RB2 3.639(4) . ?
C5 N1 1.360(5) . ?
C5 C10 1.444(5) . ?
C5 C6 1.444(5) . ?
C5 RB2 3.330(4) . ?
C6 C7 1.390(6) . ?
C6 C11 1.533(6) . ?
C7 C8 1.381(6) . ?
C8 C9 1.384(6) . ?
C9 C10 1.381(6) . ?
C10 C14 1.518(6) . ?
C10 RB2 3.747(4) . ?
C11 C12 1.519(6) . ?
C11 C13 1.538(6) . ?
C14 C16 1.518(6) . ?
C14 C15 1.529(6) . ?
C14 RB2 3.741(4) . ?
C16 RB1 3.631(6) . ?
C17 N2 1.363(5) . ?
C17 C22 1.435(5) . ?
C17 C18 1.444(5) . ?
C17 RB2 3.395(4) . ?
C18 C19 1.387(5) . ?
C18 C23 1.513(5) . ?
C18 RB1 3.678(4) 2_655 ?
C19 C20 1.393(5) . ?
C19 RB1 3.304(4) 2_655 ?
C20 C21 1.379(5) . ?
C20 RB1 3.312(4) 2_655 ?
C21 C22 1.391(5) . ?
C21 RB1 3.739(4) 2_655 ?
C22 C26 1.517(5) . ?
C23 C24 1.524(6) . ?
C23 C25 1.535(5) . ?
C24 RB1 3.710(4) . ?
C26 C27 1.536(6) . ?
C26 C28 1.539(6) . ?
C26 RB2 3.676(4) . ?
C28 RB2 3.689(4) . ?
C29 O1 1.430(6) . ?
C29 C30 1.498(7) . ?
C30 C31 1.487(8) . ?
C31 C32 1.502(7) . ?
C32 O1 1.415(6) . ?
C32 RB1 3.657(5) . ?
C33 O2 1.412(7) . ?
C33 C34 1.478(8) . ?
C34 C35 1.475(10) . ?
C35 C36 1.488(9) . ?
C36 O2 1.427(6) . ?
C36 RB2 3.508(6) . ?
C37 O3 1.427(6) . ?
C37 C38 1.475(8) . ?
C38 C39 1.491(9) . ?
C39 C40 1.491(8) . ?
C40 O3 1.401(6) . ?
C41 O4 1.426(6) . ?
C41 C42 1.527(7) . ?
C42 C43 1.517(7) . ?
C43 C44 1.491(8) . ?
C44 O4 1.433(7) . ?
C45 C46 1.514(6) . ?
C46 C47 1.360(6) . ?
C46 N3 1.405(6) . ?
C46 RB3 3.039(4) . ?
C46 RB4 3.620(4) . ?
C47 N4 1.407(5) . ?
C47 C48 1.513(6) . ?
C47 RB3 3.029(4) . ?
C47 RB4 3.600(4) . ?
C49 N3 1.373(6) . ?
C49 C54 1.423(9) . ?
C49 C50 1.434(9) . ?
C49 RB4 3.495(5) . ?
C50 C51 1.397(8) . ?
C50 C55B 1.509(11) . ?
C50 C55A 1.509(11) . ?
C51 C52 1.363(13) . ?
C51 RB3 3.356(6) 2 ?
C52 C53 1.341(13) . ?
C52 RB3 3.176(7) 2 ?
C53 C54 1.399(9) . ?
C53 RB3 3.563(7) 2 ?
C54 C58 1.528(11) . ?
C55A C57A 1.446(12) . ?
C55A C56A 1.709(15) . ?
C55A RB3 3.688(7) . ?
C55B C56B 1.298(16) . ?
C55B C57B 1.557(15) . ?
C55B RB3 3.688(7) . ?
C56B RB3 3.500(16) . ?
C57A RB3 3.658(14) . ?
C58 C59 1.516(10) . ?
C58 C60 1.517(13) . ?
C61 N4 1.363(6) . ?
C61 C66 1.447(7) . ?
C61 C62 1.452(6) . ?
C61 RB4 3.377(4) . ?
C62 C63 1.389(7) . ?
C62 C67 1.498(7) . ?
C63 C64 1.382(9) . ?
C64 C65 1.373(9) . ?
C65 C66 1.378(7) . ?
C66 C70 1.529(7) . ?
C67 C68 1.524(7) . ?
C67 C69 1.531(7) . ?
C68 RB3 3.488(6) . ?
C70 C71 1.508(9) . ?
C70 C72 1.521(8) . ?
C73 C74 1.382(9) . ?
C73 O5 1.451(10) . ?
C74 C75 1.418(9) . ?
C75 C76 1.393(8) . ?
C76 O5 1.427(10) . ?
C76 RB3 3.573(9) . ?
C77 O6 1.407(7) . ?
C77 C78 1.458(8) . ?
C77 RB4 3.592(6) . ?
C78 C79 1.470(9) . ?
C79 C80 1.477(9) . ?
C80 O6 1.427(8) . ?
C81 O7 1.405(9) . ?
C81 C82 1.478(13) . ?
C82 C83 1.488(13) . ?
C83 C84 1.501(11) . ?
C84 O7 1.423(9) . ?
C85A O8A 1.393(12) . ?
C85A C86A 1.452(16) . ?
C85A RB4 3.678(13) . ?
C85B O8B 1.403(15) . ?
C85B C86B 1.54(2) . ?
C86A C87A 1.475(16) . ?
C86B C87B 1.57(2) . ?
C87A C88A 1.525(17) . ?
C87B C88B 1.54(2) . ?
C88B O8B 1.427(13) . ?
C88A O8A 1.407(10) . ?
C89 C90 1.503(7) . ?
C89 O9 1.515(7) . ?
C90 C91B 1.475(7) . ?
C90 C91A 1.475(7) . ?
C91A C92A 1.425(9) . ?
C91B C92B 1.440(9) . ?
C92A O9 1.423(10) . ?
C92B O9 1.411(9) . ?
N1 RB2 2.867(3) . ?
N1 RB1 2.918(3) . ?
N2 RB1 2.893(3) . ?
N2 RB2 2.951(3) . ?
N3 RB3 2.886(4) . ?
N3 RB4 2.927(4) . ?
N4 RB4 2.876(3) . ?
N4 RB3 2.908(4) . ?
O1 RB1 2.902(3) . ?
O2 RB2 2.890(3) . ?
O3 RB2 2.951(3) . ?
O4 RB2 2.864(4) . ?
O5 RB3 2.862(6) . ?
O6 RB4 2.899(4) . ?
O7 RB4 2.914(4) . ?
O8A RB4 2.843(6) . ?
O8B RB4 2.897(10) . ?
RB1 C19 3.304(4) 2_645 ?
RB1 C20 3.313(4) 2_645 ?
RB1 C18 3.678(4) 2_645 ?
RB1 C21 3.739(4) 2_645 ?
RB3 C52 3.176(7) 2_545 ?
RB3 C51 3.356(6) 2_545 ?
RB3 C53 3.563(7) 2_545 ?
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 C2 C3 N2 -4.1(5) . . . . ?
C1 C2 C3 N2 163.2(3) . . . . ?
RB1 C2 C3 N2 55.3(3) . . . . ?
RB2 C2 C3 N2 -27.4(3) . . . . ?
N1 C2 C3 C4 -171.2(3) . . . . ?
C1 C2 C3 C4 -3.9(5) . . . . ?
RB1 C2 C3 C4 -111.8(3) . . . . ?
RB2 C2 C3 C4 165.5(3) . . . . ?
N1 C2 C3 RB1 -59.4(3) . . . . ?
C1 C2 C3 RB1 107.9(3) . . . . ?
RB2 C2 C3 RB1 -82.66(6) . . . . ?
N1 C2 C3 RB2 23.3(3) . . . . ?
C1 C2 C3 RB2 -169.5(3) . . . . ?
RB1 C2 C3 RB2 82.66(6) . . . . ?
N1 C5 C6 C7 -174.2(4) . . . . ?
C10 C5 C6 C7 9.8(6) . . . . ?
RB2 C5 C6 C7 118.1(4) . . . . ?
N1 C5 C6 C11 13.1(7) . . . . ?
C10 C5 C6 C11 -162.9(4) . . . . ?
RB2 C5 C6 C11 -54.6(4) . . . . ?
C5 C6 C7 C8 -4.0(7) . . . . ?
C11 C6 C7 C8 169.1(4) . . . . ?
C6 C7 C8 C9 -2.6(7) . . . . ?
C7 C8 C9 C10 2.9(7) . . . . ?
C8 C9 C10 C5 3.5(7) . . . . ?
C8 C9 C10 C14 179.3(4) . . . . ?
C8 C9 C10 RB2 -76.9(6) . . . . ?
N1 C5 C10 C9 174.0(4) . . . . ?
C6 C5 C10 C9 -9.6(6) . . . . ?
RB2 C5 C10 C9 -128.6(4) . . . . ?
N1 C5 C10 C14 -1.9(5) . . . . ?
C6 C5 C10 C14 174.5(4) . . . . ?
RB2 C5 C10 C14 55.5(4) . . . . ?
N1 C5 C10 RB2 -57.4(3) . . . . ?
C6 C5 C10 RB2 119.0(4) . . . . ?
C7 C6 C11 C12 -67.7(5) . . . . ?
C5 C6 C11 C12 105.3(4) . . . . ?
C7 C6 C11 C13 56.2(5) . . . . ?
C5 C6 C11 C13 -130.8(4) . . . . ?
C9 C10 C14 C16 -82.6(5) . . . . ?
C5 C10 C14 C16 93.3(5) . . . . ?
RB2 C10 C14 C16 141.5(3) . . . . ?
C9 C10 C14 C15 41.6(5) . . . . ?
C5 C10 C14 C15 -142.5(4) . . . . ?
RB2 C10 C14 C15 -94.2(3) . . . . ?
C9 C10 C14 RB2 135.9(4) . . . . ?
C5 C10 C14 RB2 -48.2(3) . . . . ?
C10 C14 C16 RB1 -99.9(3) . . . . ?
C15 C14 C16 RB1 133.6(3) . . . . ?
RB2 C14 C16 RB1 -1.6(4) . . . . ?
N2 C17 C18 C19 -178.1(3) . . . . ?
C22 C17 C18 C19 6.4(5) . . . . ?
RB2 C17 C18 C19 115.7(3) . . . . ?
N2 C17 C18 C23 -1.5(5) . . . . ?
C22 C17 C18 C23 -177.0(3) . . . . ?
RB2 C17 C18 C23 -67.7(4) . . . . ?
N2 C17 C18 RB1 -116.5(3) . . . 2_655 ?
C22 C17 C18 RB1 68.1(3) . . . 2_655 ?
RB2 C17 C18 RB1 177.36(11) . . . 2_655 ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C23 C18 C19 C20 -176.8(4) . . . . ?
RB1 C18 C19 C20 -78.8(4) 2_655 . . . ?
C17 C18 C19 RB1 78.5(3) . . . 2_655 ?
C23 C18 C19 RB1 -98.0(3) . . . 2_655 ?
C18 C19 C20 C21 -3.5(6) . . . . ?
RB1 C19 C20 C21 -91.3(3) 2_655 . . . ?
C18 C19 C20 RB1 87.7(4) . . . 2_655 ?
C19 C20 C21 C22 0.8(6) . . . . ?
RB1 C20 C21 C22 -78.7(4) 2_655 . . . ?
C19 C20 C21 RB1 79.5(3) . . . 2_655 ?
C20 C21 C22 C17 5.6(6) . . . . ?
RB1 C21 C22 C17 -54.6(4) 2_655 . . . ?
C20 C21 C22 C26 -165.3(4) . . . . ?
RB1 C21 C22 C26 134.5(3) 2_655 . . . ?
N2 C17 C22 C21 175.9(4) . . . . ?
C18 C17 C22 C21 -9.0(5) . . . . ?
RB2 C17 C22 C21 -127.1(3) . . . . ?
N2 C17 C22 C26 -13.4(6) . . . . ?
C18 C17 C22 C26 161.6(3) . . . . ?
RB2 C17 C22 C26 43.6(4) . . . . ?
C19 C18 C23 C24 93.4(4) . . . . ?
C17 C18 C23 C24 -83.2(4) . . . . ?
RB1 C18 C23 C24 23.1(3) 2_655 . . . ?
C19 C18 C23 C25 -30.2(5) . . . . ?
C17 C18 C23 C25 153.2(3) . . . . ?
RB1 C18 C23 C25 -100.4(3) 2_655 . . . ?
C18 C23 C24 RB1 103.4(3) . . . . ?
C25 C23 C24 RB1 -130.7(3) . . . . ?
C21 C22 C26 C27 -66.8(5) . . . . ?
C17 C22 C26 C27 122.4(4) . . . . ?
C21 C22 C26 C28 56.1(5) . . . . ?
C17 C22 C26 C28 -114.7(4) . . . . ?
C21 C22 C26 RB2 131.3(3) . . . . ?
C17 C22 C26 RB2 -39.5(3) . . . . ?
C22 C26 C28 RB2 79.2(3) . . . . ?
C27 C26 C28 RB2 -154.3(3) . . . . ?
O1 C29 C30 C31 34.4(6) . . . . ?
C29 C30 C31 C32 -38.1(5) . . . . ?
C30 C31 C32 O1 29.6(6) . . . . ?
C30 C31 C32 RB1 59.7(8) . . . . ?
O2 C33 C34 C35 -33.8(7) . . . . ?
C33 C34 C35 C36 34.3(8) . . . . ?
C34 C35 C36 O2 -22.8(7) . . . . ?
C34 C35 C36 RB2 -70.3(10) . . . . ?
O3 C37 C38 C39 -36.9(6) . . . . ?
C37 C38 C39 C40 31.7(7) . . . . ?
C38 C39 C40 O3 -15.3(8) . . . . ?
O4 C41 C42 C43 -17.6(6) . . . . ?
C41 C42 C43 C44 -6.1(6) . . . . ?
C42 C43 C44 O4 27.7(6) . . . . ?
N3 C46 C47 N4 1.8(7) . . . . ?
C45 C46 C47 N4 171.2(4) . . . . ?
RB3 C46 C47 N4 57.7(4) . . . . ?
RB4 C46 C47 N4 -23.5(4) . . . . ?
N3 C46 C47 C48 -166.6(4) . . . . ?
C45 C46 C47 C48 2.8(7) . . . . ?
RB3 C46 C47 C48 -110.7(4) . . . . ?
RB4 C46 C47 C48 168.2(4) . . . . ?
N3 C46 C47 RB3 -55.9(4) . . . . ?
C45 C46 C47 RB3 113.6(4) . . . . ?
RB4 C46 C47 RB3 -81.11(7) . . . . ?
N3 C46 C47 RB4 25.2(4) . . . . ?
C45 C46 C47 RB4 -165.3(4) . . . . ?
RB3 C46 C47 RB4 81.11(7) . . . . ?
N3 C49 C50 C51 179.0(5) . . . . ?
C54 C49 C50 C51 -3.7(7) . . . . ?
RB4 C49 C50 C51 -121.3(5) . . . . ?
N3 C49 C50 C55B -1.5(8) . . . . ?
C54 C49 C50 C55B 175.7(6) . . . . ?
RB4 C49 C50 C55B 58.2(6) . . . . ?
N3 C49 C50 C55A -1.5(8) . . . . ?
C54 C49 C50 C55A 175.7(6) . . . . ?
RB4 C49 C50 C55A 58.2(6) . . . . ?
C49 C50 C51 C52 -1.0(10) . . . . ?
C55B C50 C51 C52 179.6(7) . . . . ?
C55A C50 C51 C52 179.6(7) . . . . ?
C49 C50 C51 RB3 -74.2(6) . . . 2 ?
C55B C50 C51 RB3 106.4(6) . . . 2 ?
C55A C50 C51 RB3 106.4(6) . . . 2 ?
C50 C51 C52 C53 4.5(11) . . . . ?
RB3 C51 C52 C53 93.8(7) 2 . . . ?
C50 C51 C52 RB3 -89.2(6) . . . 2 ?
C51 C52 C53 C54 -3.3(12) . . . . ?
RB3 C52 C53 C54 84.4(8) 2 . . . ?
C51 C52 C53 RB3 -87.7(6) . . . 2 ?
C52 C53 C54 C49 -1.4(11) . . . . ?
RB3 C53 C54 C49 62.5(7) 2 . . . ?
C52 C53 C54 C58 168.4(8) . . . . ?
RB3 C53 C54 C58 -127.7(6) 2 . . . ?
N3 C49 C54 C53 -178.2(5) . . . . ?
C50 C49 C54 C53 4.9(8) . . . . ?
RB4 C49 C54 C53 125.3(5) . . . . ?
N3 C49 C54 C58 12.7(9) . . . . ?
C50 C49 C54 C58 -164.3(6) . . . . ?
RB4 C49 C54 C58 -43.8(7) . . . . ?
C51 C50 C55A C57A 103.8(9) . . . . ?
C49 C50 C55A C57A -75.6(9) . . . . ?
C51 C50 C55A C56A -30.9(10) . . . . ?
C49 C50 C55A C56A 149.7(7) . . . . ?
C51 C50 C55A RB3 -169.3(4) . . . . ?
C49 C50 C55A RB3 11.3(7) . . . . ?
C51 C50 C55B C56B -93.5(10) . . . . ?
C49 C50 C55B C56B 87.1(10) . . . . ?
C51 C50 C55B C57B 43.6(11) . . . . ?
C49 C50 C55B C57B -135.8(9) . . . . ?
C51 C50 C55B RB3 -169.3(4) . . . . ?
C49 C50 C55B RB3 11.3(7) . . . . ?
C50 C55B C56B RB3 -104.3(5) . . . . ?
C57B C55B C56B RB3 134.8(11) . . . . ?
C50 C55A C57A RB3 104.1(6) . . . . ?
C56A C55A C57A RB3 -115.3(7) . . . . ?
C53 C54 C58 C59 -65.7(9) . . . . ?
C49 C54 C58 C59 103.8(7) . . . . ?
C53 C54 C58 C60 59.8(9) . . . . ?
C49 C54 C58 C60 -130.7(7) . . . . ?
N4 C61 C62 C63 -179.4(4) . . . . ?
C66 C61 C62 C63 3.5(6) . . . . ?
RB4 C61 C62 C63 120.2(4) . . . . ?
N4 C61 C62 C67 -3.7(6) . . . . ?
C66 C61 C62 C67 179.3(4) . . . . ?
RB4 C61 C62 C67 -64.1(4) . . . . ?
C61 C62 C63 C64 -0.3(8) . . . . ?
C67 C62 C63 C64 -175.9(5) . . . . ?
C62 C63 C64 C65 -2.2(9) . . . . ?
C63 C64 C65 C66 1.3(9) . . . . ?
C64 C65 C66 C61 2.1(9) . . . . ?
C64 C65 C66 C70 -171.7(6) . . . . ?
N4 C61 C66 C65 178.9(5) . . . . ?
C62 C61 C66 C65 -4.4(7) . . . . ?
RB4 C61 C66 C65 -120.3(5) . . . . ?
N4 C61 C66 C70 -7.6(8) . . . . ?
C62 C61 C66 C70 169.1(5) . . . . ?
RB4 C61 C66 C70 53.3(5) . . . . ?
C63 C62 C67 C68 98.1(6) . . . . ?
C61 C62 C67 C68 -77.6(5) . . . . ?
C63 C62 C67 C69 -25.9(7) . . . . ?
C61 C62 C67 C69 158.3(5) . . . . ?
C62 C67 C68 RB3 103.0(3) . . . . ?
C69 C67 C68 RB3 -130.6(4) . . . . ?
C65 C66 C70 C71 67.7(6) . . . . ?
C61 C66 C70 C71 -106.1(6) . . . . ?
C65 C66 C70 C72 -57.6(7) . . . . ?
C61 C66 C70 C72 128.7(5) . . . . ?
O5 C73 C74 C75 4.0(17) . . . . ?
C73 C74 C75 C76 -5.7(19) . . . . ?
C74 C75 C76 O5 4.7(16) . . . . ?
C74 C75 C76 RB3 20(3) . . . . ?
O6 C77 C78 C79 -12.1(9) . . . . ?
RB4 C77 C78 C79 -55.6(12) . . . . ?
C77 C78 C79 C80 5.3(10) . . . . ?
C78 C79 C80 O6 3.0(10) . . . . ?
O7 C81 C82 C83 -34.7(9) . . . . ?
C81 C82 C83 C84 14.7(9) . . . . ?
C82 C83 C84 O7 9.8(10) . . . . ?
O8A C85A C86A C87A -23.7(18) . . . . ?
RB4 C85A C86A C87A -65.6(18) . . . . ?
O8B C85B C86B C87B 33(2) . . . . ?
C85A C86A C87A C88A 3.0(18) . . . . ?
C85B C86B C87B C88B -5(2) . . . . ?
C86B C87B C88B O8B -24(2) . . . . ?
C86A C87A C88A O8A 18.4(15) . . . . ?
O9 C89 C90 C91B 12.1(7) . . . . ?
O9 C89 C90 C91A 12.1(7) . . . . ?
C89 C90 C91A C92A -32.3(8) . . . . ?
C89 C90 C91B C92B 5.9(8) . . . . ?
C90 C91A C92A O9 41.9(9) . . . . ?
C90 C91B C92B O9 -23.3(9) . . . . ?
C10 C5 N1 C2 -158.7(3) . . . . ?
C6 C5 N1 C2 25.4(6) . . . . ?
RB2 C5 N1 C2 121.9(4) . . . . ?
C10 C5 N1 RB2 79.4(3) . . . . ?
C6 C5 N1 RB2 -96.5(4) . . . . ?
C10 C5 N1 RB1 -33.8(6) . . . . ?
C6 C5 N1 RB1 150.3(3) . . . . ?
RB2 C5 N1 RB1 -113.2(4) . . . . ?
C3 C2 N1 C5 -147.1(4) . . . . ?
C1 C2 N1 C5 45.4(5) . . . . ?
RB1 C2 N1 C5 150.5(3) . . . . ?
RB2 C2 N1 C5 -115.1(4) . . . . ?
C3 C2 N1 RB2 -32.0(4) . . . . ?
C1 C2 N1 RB2 160.5(2) . . . . ?
RB1 C2 N1 RB2 -94.37(14) . . . . ?
C3 C2 N1 RB1 62.4(3) . . . . ?
C1 C2 N1 RB1 -105.1(3) . . . . ?
RB2 C2 N1 RB1 94.37(14) . . . . ?
C22 C17 N2 C3 -40.3(5) . . . . ?
C18 C17 N2 C3 144.7(3) . . . . ?
RB2 C17 N2 C3 -115.3(3) . . . . ?
C22 C17 N2 RB1 -172.2(3) . . . . ?
C18 C17 N2 RB1 12.8(6) . . . . ?
RB2 C17 N2 RB1 112.9(4) . . . . ?
C22 C17 N2 RB2 75.0(4) . . . . ?
C18 C17 N2 RB2 -100.0(3) . . . . ?
C2 C3 N2 C17 145.3(4) . . . . ?
C4 C3 N2 C17 -47.0(5) . . . . ?
RB1 C3 N2 C17 -156.4(3) . . . . ?
RB2 C3 N2 C17 109.6(4) . . . . ?
C2 C3 N2 RB1 -58.3(3) . . . . ?
C4 C3 N2 RB1 109.4(3) . . . . ?
RB2 C3 N2 RB1 -94.02(12) . . . . ?
C2 C3 N2 RB2 35.7(4) . . . . ?
C4 C3 N2 RB2 -156.6(2) . . . . ?
RB1 C3 N2 RB2 94.02(12) . . . . ?
C54 C49 N3 C46 39.1(7) . . . . ?
C50 C49 N3 C46 -144.0(5) . . . . ?
RB4 C49 N3 C46 120.8(5) . . . . ?
C54 C49 N3 RB3 163.4(4) . . . . ?
C50 C49 N3 RB3 -19.6(7) . . . . ?
RB4 C49 N3 RB3 -114.9(5) . . . . ?
C54 C49 N3 RB4 -81.7(5) . . . . ?
C50 C49 N3 RB4 95.3(4) . . . . ?
C47 C46 N3 C49 -151.0(5) . . . . ?
C45 C46 N3 C49 39.4(6) . . . . ?
RB3 C46 N3 C49 150.2(4) . . . . ?
RB4 C46 N3 C49 -118.1(5) . . . . ?
C47 C46 N3 RB3 58.8(4) . . . . ?
C45 C46 N3 RB3 -110.8(4) . . . . ?
RB4 C46 N3 RB3 91.73(15) . . . . ?
C47 C46 N3 RB4 -32.9(5) . . . . ?
C45 C46 N3 RB4 157.4(3) . . . . ?
RB3 C46 N3 RB4 -91.73(15) . . . . ?
C66 C61 N4 C47 -34.2(7) . . . . ?
C62 C61 N4 C47 149.2(4) . . . . ?
RB4 C61 N4 C47 -119.9(4) . . . . ?
C66 C61 N4 RB4 85.7(5) . . . . ?
C62 C61 N4 RB4 -90.9(4) . . . . ?
C66 C61 N4 RB3 -160.9(4) . . . . ?
C62 C61 N4 RB3 22.5(7) . . . . ?
RB4 C61 N4 RB3 113.4(5) . . . . ?
C46 C47 N4 C61 146.2(4) . . . . ?
C48 C47 N4 C61 -45.0(6) . . . . ?
RB3 C47 N4 C61 -153.4(4) . . . . ?
RB4 C47 N4 C61 114.8(4) . . . . ?
C46 C47 N4 RB4 31.4(5) . . . . ?
C48 C47 N4 RB4 -159.8(3) . . . . ?
RB3 C47 N4 RB4 91.76(15) . . . . ?
C46 C47 N4 RB3 -60.4(4) . . . . ?
C48 C47 N4 RB3 108.4(4) . . . . ?
RB4 C47 N4 RB3 -91.76(15) . . . . ?
C31 C32 O1 C29 -8.3(6) . . . . ?
RB1 C32 O1 C29 -167.9(5) . . . . ?
C31 C32 O1 RB1 159.6(3) . . . . ?
C30 C29 O1 C32 -16.4(6) . . . . ?
C30 C29 O1 RB1 -179.3(3) . . . . ?
C34 C33 O2 C36 20.1(7) . . . . ?
C34 C33 O2 RB2 155.6(4) . . . . ?
C35 C36 O2 C33 1.7(7) . . . . ?
RB2 C36 O2 C33 149.5(5) . . . . ?
C35 C36 O2 RB2 -147.8(5) . . . . ?
C39 C40 O3 C37 -8.2(8) . . . . ?
C39 C40 O3 RB2 168.2(4) . . . . ?
C38 C37 O3 C40 28.8(6) . . . . ?
C38 C37 O3 RB2 -148.3(3) . . . . ?
C42 C41 O4 C44 35.6(6) . . . . ?
C42 C41 O4 RB2 -127.4(4) . . . . ?
C43 C44 O4 C41 -40.0(6) . . . . ?
C43 C44 O4 RB2 122.6(4) . . . . ?
C75 C76 O5 C73 -2.6(14) . . . . ?
RB3 C76 O5 C73 -174.7(11) . . . . ?
C75 C76 O5 RB3 172.2(9) . . . . ?
C74 C73 O5 C76 -0.8(14) . . . . ?
C74 C73 O5 RB3 -172.8(9) . . . . ?
C78 C77 O6 C80 14.2(9) . . . . ?
RB4 C77 O6 C80 166.2(7) . . . . ?
C78 C77 O6 RB4 -152.0(5) . . . . ?
C79 C80 O6 C77 -10.6(9) . . . . ?
C79 C80 O6 RB4 148.2(5) . . . . ?
C82 C81 O7 C84 41.0(9) . . . . ?
C82 C81 O7 RB4 -104.1(7) . . . . ?
C83 C84 O7 C81 -31.9(9) . . . . ?
C83 C84 O7 RB4 115.6(7) . . . . ?
C86A C85A O8A C88A 37.1(16) . . . . ?
RB4 C85A O8A C88A 168.8(13) . . . . ?
C86A C85A O8A RB4 -131.7(11) . . . . ?
C87A C88A O8A C85A -34.6(14) . . . . ?
C87A C88A O8A RB4 131.2(10) . . . . ?
C86B C85B O8B C88B -47.4(19) . . . . ?
C86B C85B O8B RB4 124.7(16) . . . . ?
C87B C88B O8B C85B 46(2) . . . . ?
C87B C88B O8B RB4 -124.8(16) . . . . ?
C91B C92B O9 C89 30.7(8) . . . . ?
C91A C92A O9 C89 -34.0(9) . . . . ?
C90 C89 O9 C92B -26.5(7) . . . . ?
C90 C89 O9 C92A 12.4(8) . . . . ?
