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#$Date: 2021-09-06 14:00:09 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707642.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_7707642
loop_
_publ_author_name
'Mevissen, Christian'
'Sommer, David'
'Vasanthakumar, Sabarina'
'Truong, Khai-Nghi'
'Rissanen, Kari'
'Albrecht, Markus'
_publ_section_title
;
 Cation-translocation based isomerism offers a tool for the expansion of
 compressed helicates.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9372
_journal_page_last               9375
_journal_paper_doi               10.1039/d1dt01707a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'4(C75 H86 Li3 N O37.50 Rb Ti2), 4(C3 H7 N O), 2(H2 O), 4(O0.25)'
_chemical_formula_sum            'C312 H376 Li12 N8 O157 Rb4 Ti8'
_chemical_formula_weight         7558.55
_chemical_name_systematic        Rb[Li3(1)3Ti2]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.933(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.5024(7)
_cell_length_b                   41.3843(18)
_cell_length_c                   14.6141(7)
_cell_measurement_reflns_used    3112
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8740
_cell_measurement_theta_min      3.3460
_cell_volume                     8344.9(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31191
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         3.353
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.162
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       plate
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         15693
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0943P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8262
_reflns_number_total             15693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01707a2.cif
_cod_data_source_block           Rb[Li3(1)3Ti2]
_cod_depositor_comments
'Adding full bibliography for 7707641--7707642.cif.'
_cod_original_cell_volume        8344.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707642
_shelx_shelxl_version_number     2017/1
_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   0.585
_shelx_estimated_absorpt_t_max   0.858
_oxdiff_exptl_absorpt_empirical_full_min 0.889
_oxdiff_exptl_absorpt_empirical_full_max 1.168
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Rb1 Rb 0.10128(10) 0.58472(2) 0.79776(7) 0.0773(4) Uani 1 1 d . . . . .
Ti1 Ti 0.36534(8) 0.65441(3) 0.52142(8) 0.0283(3) Uani 1 1 d . . . . .
Ti2 Ti 0.57771(8) 0.66201(3) 0.90216(8) 0.0284(3) Uani 1 1 d . . . . .
Li1 Li 0.5854(8) 0.6350(3) 0.6838(8) 0.032(2) Uani 1 1 d . . . . .
Li2 Li 0.3620(8) 0.6342(3) 0.7482(8) 0.033(2) Uani 1 1 d . . . . .
Li3 Li 0.4613(9) 0.7089(3) 0.7046(7) 0.034(2) Uani 1 1 d . . . . .
O1 O 0.3009(3) 0.61556(12) 0.4675(3) 0.0335(10) Uani 1 1 d . . . . .
O2 O 0.4571(3) 0.62109(11) 0.6025(3) 0.0299(9) Uani 1 1 d . . . . .
O3 O 0.6270(3) 0.59066(11) 0.7154(3) 0.0338(10) Uani 1 1 d . . . . .
O4 O 0.6268(4) 0.53726(14) 0.7074(5) 0.069(2) Uani 1 1 d . . . . .
O5 O 0.7946(6) 0.4995(3) 0.6989(7) 0.107(2) Uani 1 1 d . . . . .
O6 O 0.9819(10) 0.5250(3) 0.6045(10) 0.144(4) Uani 1 1 d . . . . .
O7 O 1.0490(5) 0.58523(15) 0.5842(4) 0.0600(16) Uani 1 1 d . . . . .
O8 O 0.9379(4) 0.64203(14) 0.5309(4) 0.0477(13) Uani 1 1 d . . . . .
O9 O 0.7998(3) 0.67871(13) 0.5997(3) 0.0380(11) Uani 1 1 d . . . . .
O10 O 0.6758(3) 0.65138(11) 0.6215(3) 0.0308(10) Uani 1 1 d . . . . .
O11 O 0.6298(3) 0.66508(11) 0.7893(3) 0.0268(9) Uani 1 1 d . . . . .
O12 O 0.6773(3) 0.69309(12) 0.9491(3) 0.0341(10) Uani 1 1 d . . . . .
O13 O 0.4239(3) 0.66046(11) 0.4229(3) 0.0311(10) Uani 1 1 d . . . . .
O14 O 0.4665(3) 0.68783(11) 0.5851(3) 0.0286(9) Uani 1 1 d . . . . .
O15 O 0.5621(3) 0.73839(11) 0.7005(3) 0.0319(10) Uani 1 1 d . . . . .
O16 O 0.6602(3) 0.76836(13) 0.6426(3) 0.0366(11) Uani 1 1 d . . . . .
O17 O 0.7189(6) 0.8329(2) 0.6638(5) 0.087(3) Uani 1 1 d . . . . .
O18 O 0.6492(11) 0.8942(3) 0.6568(7) 0.140(4) Uani 1 1 d . . . . .
O19 O 0.4921(7) 0.8798(3) 0.7434(9) 0.140(4) Uani 1 1 d . . . . .
O20 O 0.3350(7) 0.8348(2) 0.7350(5) 0.091(3) Uani 1 1 d . . . . .
O21 O 0.2710(4) 0.77218(13) 0.7619(3) 0.0451(13) Uani 1 1 d . . . . .
O22 O 0.3642(3) 0.74026(10) 0.7042(3) 0.0279(9) Uani 1 1 d . . . . .
O23 O 0.4697(3) 0.69244(10) 0.8310(3) 0.0268(9) Uani 1 1 d . . . . .
O24 O 0.5213(3) 0.67063(11) 1.0012(3) 0.0326(10) Uani 1 1 d . . . . .
O25 O 0.2633(3) 0.68358(12) 0.4655(3) 0.0330(10) Uani 1 1 d . . . . .
O26 O 0.3135(3) 0.66108(10) 0.6336(3) 0.0258(9) Uani 1 1 d . . . . .
O27 O 0.2671(3) 0.65266(11) 0.8028(3) 0.0333(10) Uani 1 1 d . . . . .
O28 O 0.1513(3) 0.68466(12) 0.8240(3) 0.0367(11) Uani 1 1 d . . . . .
O29 O 0.0189(4) 0.64618(14) 0.8958(4) 0.0464(13) Uani 1 1 d . . . . .
O30 O -0.0633(6) 0.58489(17) 0.8821(6) 0.083(2) Uani 1 1 d . . . . .
O31 O 0.0472(6) 0.53062(18) 0.9185(6) 0.084(2) Uani 1 1 d . . . . .
O32 O 0.1755(5) 0.51867(16) 0.7950(7) 0.085(2) Uani 1 1 d . . . . .
O33 O 0.3448(4) 0.53560(13) 0.7484(5) 0.0651(19) Uani 1 1 d . . . . .
O34 O 0.3264(4) 0.58890(12) 0.7334(4) 0.0393(11) Uani 1 1 d . . . . .
O35 O 0.4907(3) 0.62523(11) 0.8325(3) 0.0298(9) Uani 1 1 d . . . . .
O36 O 0.6497(3) 0.62598(12) 0.9676(3) 0.0353(10) Uani 1 1 d . . . . .
O37 O 0.2781(6) 0.58421(19) 0.9504(6) 0.079(2) Uani 1 1 d . . . . .
O38 O -0.0267(13) 0.6321(4) 0.7122(9) 0.083(4) Uani 0.5 1 d . . P A .
H38O H -0.063630 0.616951 0.685356 0.100 Uiso 0.5 1 d R U P . .
H38P H -0.012128 0.636523 0.771082 0.100 Uiso 0.5 1 d R U P . .
N1 N 0.4194(7) 0.58660(19) 1.0736(6) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.3485(5) 0.58790(18) 0.4956(5) 0.0346(15) Uani 1 1 d . . . . .
C2 C 0.4360(5) 0.59083(16) 0.5721(5) 0.0322(14) Uani 1 1 d . . . . .
C3 C 0.4922(5) 0.56364(18) 0.6065(6) 0.0399(17) Uani 1 1 d . . . . .
C4 C 0.4586(5) 0.53337(19) 0.5642(7) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.495258 0.514428 0.587471 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3731(6) 0.5311(2) 0.4895(7) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.352604 0.510612 0.460963 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3165(6) 0.5583(2) 0.4553(6) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.256834 0.556490 0.405105 0.059 Uiso 1 1 calc R U . . .
C7 C 0.5875(5) 0.56620(18) 0.6812(6) 0.0421(17) Uani 1 1 d . . . . .
C8 C 0.7187(6) 0.5366(2) 0.7830(8) 0.065(3) Uani 1 1 d . . . . .
H8A H 0.708010 0.537891 0.846624 0.078 Uiso 1 1 calc R U . . .
H8B H 0.758845 0.555296 0.776451 0.078 Uiso 1 1 calc R U . . .
C9 C 0.7673(9) 0.5067(4) 0.7748(10) 0.107(2) Uani 1 1 d . . . . .
H9A H 0.826270 0.505635 0.831367 0.129 Uiso 1 1 calc R U . . .
H9B H 0.724443 0.488947 0.782369 0.129 Uiso 1 1 calc R U . . .
C10 C 0.8700(9) 0.5188(4) 0.6950(10) 0.107(2) Uani 1 1 d . . . . .
H10A H 0.917646 0.521415 0.759631 0.129 Uiso 1 1 calc R U . . .
H10B H 0.846284 0.540403 0.669114 0.129 Uiso 1 1 calc R U . . .
C11 C 0.9143(12) 0.5013(4) 0.6286(11) 0.115(3) Uani 1 1 d . . . . .
H11A H 0.863392 0.494273 0.569623 0.138 Uiso 1 1 calc R U . . .
H11B H 0.950290 0.481971 0.660799 0.138 Uiso 1 1 calc R U . . .
C12 C 0.9376(12) 0.5413(4) 0.5278(12) 0.115(3) Uani 1 1 d . . . . .
H12A H 0.885006 0.554535 0.538647 0.138 Uiso 1 1 calc R U . . .
H12B H 0.909303 0.526627 0.472945 0.138 Uiso 1 1 calc R U . . .
C13 C 1.0160(8) 0.5635(3) 0.5072(7) 0.072(2) Uani 1 1 d . . . . .
H13A H 1.070541 0.550230 0.500951 0.087 Uiso 1 1 calc R U . . .
H13B H 0.987718 0.575460 0.446359 0.087 Uiso 1 1 calc R U . . .
C14 C 1.0888(6) 0.6146(2) 0.5593(7) 0.058(2) Uani 1 1 d . . . . .
H14A H 1.138832 0.609010 0.528676 0.070 Uiso 1 1 calc R U . . .
H14B H 1.121052 0.626739 0.618998 0.070 Uiso 1 1 calc R U . . .
C15 C 1.0140(6) 0.6361(2) 0.4922(7) 0.055(2) Uani 1 1 d . . . . .
H15A H 1.044307 0.656784 0.483125 0.066 Uiso 1 1 calc R U . . .
H15B H 0.988249 0.625496 0.428664 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8683(5) 0.6643(2) 0.4749(6) 0.0436(17) Uani 1 1 d . . . . .
H16A H 0.851608 0.658703 0.405844 0.052 Uiso 1 1 calc R U . . .
H16B H 0.895548 0.686468 0.483751 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7796(5) 0.6630(2) 0.5062(5) 0.0415(17) Uani 1 1 d . . . . .
H17A H 0.725369 0.674170 0.458446 0.050 Uiso 1 1 calc R U . . .
H17B H 0.760593 0.640254 0.510771 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7402(4) 0.67099(16) 0.6502(4) 0.0271(13) Uani 1 1 d . . . . .
C19 C 0.7631(4) 0.68896(16) 0.7419(4) 0.0281(13) Uani 1 1 d . . . . .
C20 C 0.7071(4) 0.68393(15) 0.8036(4) 0.0273(13) Uani 1 1 d . . . . .
C21 C 0.7333(5) 0.70054(16) 0.8939(4) 0.0289(13) Uani 1 1 d . . . . .
C22 C 0.8100(5) 0.72176(18) 0.9191(5) 0.0365(15) Uani 1 1 d . . . . .
H22 H 0.826564 0.732785 0.978960 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8630(5) 0.72685(18) 0.8558(5) 0.0402(16) Uani 1 1 d . . . . .
H23 H 0.915495 0.741684 0.872576 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8408(5) 0.71075(18) 0.7688(5) 0.0359(15) Uani 1 1 d . . . . .
H24 H 0.878474 0.714476 0.726951 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4849(4) 0.68594(17) 0.4325(4) 0.0297(13) Uani 1 1 d . . . . .
C26 C 0.5084(4) 0.70067(16) 0.5237(4) 0.0277(13) Uani 1 1 d . . . . .
C27 C 0.5702(5) 0.72768(17) 0.5424(4) 0.0309(14) Uani 1 1 d . . . . .
C28 C 0.6082(5) 0.73852(18) 0.4687(4) 0.0327(14) Uani 1 1 d . . . . .
H28 H 0.650811 0.756551 0.480485 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5843(5) 0.72332(19) 0.3808(4) 0.0345(15) Uani 1 1 d . . . . .
H29 H 0.610112 0.730988 0.332476 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5229(5) 0.69696(18) 0.3624(4) 0.0333(15) Uani 1 1 d . . . . .
H30 H 0.506900 0.686433 0.301802 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5959(5) 0.74464(16) 0.6365(4) 0.0298(13) Uani 1 1 d . . . . .
C32 C 0.6884(5) 0.78476(18) 0.7353(4) 0.0371(16) Uani 1 1 d . . . . .
H32A H 0.716128 0.769169 0.787968 0.044 Uiso 1 1 calc R U . . .
H32B H 0.631691 0.795392 0.746447 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7619(6) 0.8091(2) 0.7311(5) 0.051(2) Uani 1 1 d . . . . .
H33A H 0.790202 0.819027 0.795205 0.061 Uiso 1 1 calc R U . . .
H33B H 0.814770 0.798452 0.712646 0.061 Uiso 1 1 calc R U . . .
C34 C 0.7752(12) 0.8606(3) 0.6651(11) 0.123(6) Uani 1 1 d D . . . .
H34A H 0.762974 0.868321 0.598321 0.148 Uiso 1 1 calc R U . . .
H34B H 0.844641 0.854678 0.690645 0.148 Uiso 1 1 calc R U . . .
C35 C 0.7553(14) 0.8866(4) 0.7229(10) 0.136(5) Uani 1 1 d D . . . .
H35A H 0.799580 0.905215 0.728121 0.163 Uiso 1 1 calc R U . . .
H35B H 0.756925 0.879315 0.787910 0.163 Uiso 1 1 calc R U . . .
C36 C 0.6282(11) 0.9109(4) 0.7242(10) 0.115(4) Uani 1 1 d D . . . .
H36A H 0.579624 0.927497 0.692778 0.138 Uiso 1 1 calc R U . . .
H36B H 0.687483 0.922379 0.762332 0.138 Uiso 1 1 calc R U . . .
C37 C 0.5905(12) 0.8923(5) 0.7908(11) 0.142(7) Uani 1 1 d D . . . .
H37A H 0.589312 0.906278 0.845401 0.170 Uiso 1 1 calc R U . . .
H37B H 0.634588 0.873941 0.816958 0.170 Uiso 1 1 calc R U . . .
C38 C 0.4962(11) 0.8458(5) 0.7174(10) 0.118(5) Uani 1 1 d . . . . .
H38A H 0.525273 0.832474 0.775382 0.142 Uiso 1 1 calc R U . . .
H38B H 0.535274 0.843164 0.672949 0.142 Uiso 1 1 calc R U . . .
C39 C 0.3904(11) 0.8358(4) 0.6680(8) 0.111(5) Uani 1 1 d . . . . .
H39A H 0.360083 0.851431 0.616083 0.133 Uiso 1 1 calc R U . . .
H39B H 0.389073 0.814273 0.638366 0.133 Uiso 1 1 calc R U . . .
C40 C 0.2346(7) 0.8243(2) 0.6923(6) 0.061(3) Uani 1 1 d . . . . .
H40A H 0.203826 0.836332 0.632132 0.074 Uiso 1 1 calc R U . . .
H40B H 0.197026 0.828268 0.737406 0.074 Uiso 1 1 calc R U . . .
C41 C 0.2362(7) 0.78927(19) 0.6718(5) 0.052(2) Uani 1 1 d . . . . .
H41A H 0.170181 0.781768 0.635728 0.062 Uiso 1 1 calc R U . . .
H41B H 0.279312 0.785090 0.632140 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3353(5) 0.74833(16) 0.7707(4) 0.0292(13) Uani 1 1 d . . . . .
C43 C 0.3650(4) 0.73351(15) 0.8679(4) 0.0229(11) Uani 1 1 d . . . . .
C44 C 0.4290(4) 0.70769(15) 0.8909(4) 0.0243(12) Uani 1 1 d . . . . .
C45 C 0.4571(5) 0.69522(16) 0.9854(4) 0.0289(13) Uani 1 1 d . . . . .
C46 C 0.4220(5) 0.70799(17) 1.0556(4) 0.0298(14) Uani 1 1 d . . . . .
H46 H 0.441720 0.699315 1.118813 0.036 Uiso 1 1 calc R U . . .
C47 C 0.3570(4) 0.73387(16) 1.0319(4) 0.0289(13) Uani 1 1 d . . . . .
H47 H 0.331895 0.742821 1.079238 0.035 Uiso 1 1 calc R U . . .
C48 C 0.3291(4) 0.74646(16) 0.9397(4) 0.0276(13) Uani 1 1 d . . . . .
H48 H 0.285152 0.764105 0.924370 0.033 Uiso 1 1 calc R U . . .
C49 C 0.2098(5) 0.69420(16) 0.5210(5) 0.0304(13) Uani 1 1 d . . . . .
C50 C 0.2378(4) 0.68112(16) 0.6145(4) 0.0288(13) Uani 1 1 d . . . . .
C51 C 0.1847(5) 0.68843(15) 0.6771(5) 0.0284(13) Uani 1 1 d . . . . .
C52 C 0.1060(5) 0.71084(17) 0.6434(5) 0.0365(15) Uani 1 1 d . . . . .
H52 H 0.068271 0.716306 0.683957 0.044 Uiso 1 1 calc R U . . .
C53 C 0.0842(5) 0.72452(19) 0.5539(5) 0.0426(17) Uani 1 1 d . . . . .
H53 H 0.033104 0.739833 0.534451 0.051 Uiso 1 1 calc R U . . .
C54 C 0.1353(5) 0.71642(18) 0.4913(5) 0.0372(15) Uani 1 1 d . . . . .
H54 H 0.119579 0.725936 0.429241 0.045 Uiso 1 1 calc R U . . .
C55 C 0.2067(5) 0.67350(15) 0.7730(5) 0.0299(13) Uani 1 1 d . . . . .
C56 C 0.1697(5) 0.67226(19) 0.9211(5) 0.0385(16) Uani 1 1 d . . . . .
H56A H 0.217373 0.686190 0.967443 0.046 Uiso 1 1 calc R U . . .
H56B H 0.196677 0.650129 0.925642 0.046 Uiso 1 1 calc R U . . .
C57 C 0.0776(5) 0.67187(19) 0.9440(5) 0.0396(16) Uani 1 1 d . . . . .
H57A H 0.090943 0.669392 1.014303 0.047 Uiso 1 1 calc R U . . .
H57B H 0.043186 0.692606 0.924336 0.047 Uiso 1 1 calc R U . . .
C58 C -0.0598(6) 0.6408(2) 0.9324(7) 0.054(2) Uani 1 1 d . . . . .
H58A H -0.098636 0.660726 0.926999 0.065 Uiso 1 1 calc R U . . .
H58B H -0.035131 0.634571 1.001086 0.065 Uiso 1 1 calc R U . . .
C59 C -0.1208(8) 0.6144(3) 0.8757(9) 0.077(3) Uani 1 1 d . . . . .
H59A H -0.175844 0.610067 0.900647 0.093 Uiso 1 1 calc R U . . .
H59B H -0.147471 0.621047 0.807581 0.093 Uiso 1 1 calc R U . . .
C60 C -0.0519(10) 0.5665(3) 0.9675(9) 0.088(4) Uani 1 1 d . . . . .
H60A H -0.105859 0.550880 0.956417 0.105 Uiso 1 1 calc R U . . .
H60B H -0.054616 0.581175 1.020172 0.105 Uiso 1 1 calc R U . . .
C61 C 0.0407(10) 0.5490(3) 0.9963(8) 0.100(5) Uani 1 1 d . . . . .
H61A H 0.095204 0.564541 1.015892 0.120 Uiso 1 1 calc R U . . .
H61B H 0.044247 0.534759 1.051677 0.120 Uiso 1 1 calc R U . . .
C62 C 0.1345(9) 0.5122(3) 0.9436(10) 0.100(3) Uani 1 1 d . . . . .
H62A H 0.132620 0.495955 0.992697 0.120 Uiso 1 1 calc R U . . .
H62B H 0.190227 0.526704 0.972132 0.120 Uiso 1 1 calc R U . . .
C63 C 0.1493(10) 0.4949(3) 0.8565(11) 0.104(3) Uani 1 1 d . . . . .
H63A H 0.201393 0.478613 0.878202 0.125 Uiso 1 1 calc R U . . .
H63B H 0.088898 0.483698 0.819966 0.125 Uiso 1 1 calc R U . . .
C64 C 0.2010(8) 0.5043(2) 0.7172(10) 0.090(4) Uani 1 1 d . . . . .
H64A H 0.142391 0.496716 0.666680 0.108 Uiso 1 1 calc R U . . .
H64B H 0.244908 0.485664 0.740172 0.108 Uiso 1 1 calc R U . . .
C65 C 0.2507(7) 0.5302(2) 0.6792(9) 0.077(3) Uani 1 1 d . . . . .
H65A H 0.257924 0.523454 0.616744 0.093 Uiso 1 1 calc R U . . .
H65B H 0.211971 0.550296 0.669159 0.093 Uiso 1 1 calc R U . . .
C66 C 0.3728(6) 0.56603(19) 0.7711(7) 0.0471(19) Uani 1 1 d . . . . .
C67 C 0.4691(5) 0.56749(18) 0.8462(6) 0.0427(17) Uani 1 1 d . . . . .
C68 C 0.5190(5) 0.59631(17) 0.8729(5) 0.0350(15) Uani 1 1 d . . . . .
C69 C 0.6082(5) 0.59653(18) 0.9473(5) 0.0366(15) Uani 1 1 d . . . . .
C70 C 0.6476(6) 0.5686(2) 0.9966(6) 0.0476(19) Uani 1 1 d . . . . .
H70 H 0.707920 0.569041 1.046327 0.057 Uiso 1 1 calc R U . . .
C71 C 0.5954(7) 0.5393(2) 0.9705(8) 0.063(3) Uani 1 1 d . . . . .
H71 H 0.620334 0.519994 1.004234 0.075 Uiso 1 1 calc R U . . .
C72 C 0.5100(6) 0.53847(19) 0.8978(7) 0.054(2) Uani 1 1 d . . . . .
H72 H 0.476862 0.518507 0.880680 0.065 Uiso 1 1 calc R U . . .
C73 C 0.3539(8) 0.5979(2) 0.9971(6) 0.059(2) Uani 1 1 d . . . . .
H73 H 0.365670 0.618679 0.975381 0.070 Uiso 1 1 calc R U . . .
C74 C 0.5014(7) 0.6056(2) 1.1266(6) 0.058(2) Uani 1 1 d . . . . .
H74A H 0.500958 0.626241 1.093585 0.086 Uiso 1 1 calc R U . . .
H74B H 0.561242 0.593875 1.130757 0.086 Uiso 1 1 calc R U . . .
H74C H 0.497837 0.609636 1.191484 0.086 Uiso 1 1 calc R U . . .
C75 C 0.4064(11) 0.5545(3) 1.1084(12) 0.113(6) Uani 1 1 d . . . . .
H75A H 0.360291 0.555556 1.145242 0.169 Uiso 1 1 calc R U . . .
H75B H 0.468854 0.546404 1.149884 0.169 Uiso 1 1 calc R U . . .
H75C H 0.381429 0.539849 1.053645 0.169 Uiso 1 1 calc R U . . .
O39 O -0.141(3) 0.5876(8) 0.6318(17) 0.083(4) Uani 0.25 1 d . . P A -1
O40 O 0.3692(18) 0.9215(6) 0.7118(18) 0.143(4) Uani 0.5 1 d . . P . .
H40O H 0.411939 0.907123 0.721439 0.172 Uiso 0.5 1 d R U P . .
H40P H 0.334936 0.923819 0.748439 0.172 Uiso 0.5 1 d R U P . .
O41 O 0.2584(10) 0.9290(3) 0.8279(10) 0.143(4) Uani 1 1 d . . . . .
N2 N 0.1292(10) 0.9181(3) 0.8858(8) 0.101(3) Uani 1 1 d . . . . .
C76 C 0.1994(12) 0.9097(4) 0.8421(10) 0.104(3) Uani 1 1 d . . . . .
H76 H 0.201569 0.887960 0.822208 0.125 Uiso 1 1 calc R U . . .
C77 C 0.1215(12) 0.9485(3) 0.9190(10) 0.104(3) Uani 1 1 d . . . . .
H77A H 0.113395 0.964146 0.866646 0.156 Uiso 1 1 calc R U . . .
H77B H 0.180295 0.953730 0.971539 0.156 Uiso 1 1 calc R U . . .
H77C H 0.065171 0.949567 0.942543 0.156 Uiso 1 1 calc R U . . .
C78 C 0.0693(11) 0.8938(3) 0.9066(9) 0.104(3) Uani 1 1 d . . . . .
H78A H 0.086346 0.872765 0.885743 0.156 Uiso 1 1 calc R U . . .
H78B H 0.001252 0.898659 0.872396 0.156 Uiso 1 1 calc R U . . .
H78C H 0.079070 0.893349 0.975969 0.156 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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
O38 Rb1 O37 133.6(4) . . ?
O38 Rb1 O32 149.6(4) . . ?
O37 Rb1 O32 76.0(2) . . ?
O38 Rb1 O7 66.2(3) . 1_455 ?
O37 Rb1 O7 134.6(2) . 1_455 ?
O32 Rb1 O7 88.2(2) . 1_455 ?
O38 Rb1 O30 70.8(4) . . ?
O37 Rb1 O30 108.5(2) . . ?
O32 Rb1 O30 110.3(2) . . ?
O7 Rb1 O30 116.9(2) 1_455 . ?
O38 Rb1 O31 121.7(4) . . ?
O37 Rb1 O31 82.7(2) . . ?
O32 Rb1 O31 59.6(3) . . ?
O7 Rb1 O31 125.1(2) 1_455 . ?
O30 Rb1 O31 52.8(2) . . ?
O38 Rb1 O29 50.3(3) . . ?
O37 Rb1 O29 91.41(19) . . ?
O32 Rb1 O29 154.2(2) . . ?
O7 Rb1 O29 116.00(15) 1_455 . ?
O30 Rb1 O29 51.96(17) . . ?
O31 Rb1 O29 96.9(2) . . ?
O38 Rb1 C61 111.4(4) . . ?
O37 Rb1 C61 75.4(3) . . ?
O32 Rb1 C61 79.1(3) . . ?
O7 Rb1 C61 143.3(2) 1_455 . ?
O30 Rb1 C61 41.2(3) . . ?
O31 Rb1 C61 22.5(3) . . ?
O29 Rb1 C61 75.9(3) . . ?
O38 Rb1 O39 44.2(6) . . ?
O37 Rb1 O39 171.2(5) . . ?
O32 Rb1 O39 107.8(5) . . ?
O7 Rb1 O39 54.1(5) 1_455 . ?
O30 Rb1 O39 62.8(5) . . ?
O31 Rb1 O39 92.4(5) . . ?
O29 Rb1 O39 81.9(5) . . ?
C61 Rb1 O39 97.3(6) . . ?
O38 Rb1 C62 144.5(4) . . ?
O37 Rb1 C62 66.9(2) . . ?
O32 Rb1 C62 41.9(3) . . ?
O7 Rb1 C62 124.5(3) 1_455 . ?
O30 Rb1 C62 74.9(3) . . ?
O31 Rb1 C62 22.8(3) . . ?
O29 Rb1 C62 112.4(3) . . ?
C61 Rb1 C62 37.6(3) . . ?
O39 Rb1 C62 110.4(6) . . ?
O38 Rb1 C14 59.5(3) . 1_455 ?
O37 Rb1 C14 121.4(2) . 1_455 ?
O32 Rb1 C14 102.3(2) . 1_455 ?
O7 Rb1 C14 22.26(19) 1_455 1_455 ?
O30 Rb1 C14 125.4(2) . 1_455 ?
O31 Rb1 C14 147.4(2) . 1_455 ?
O29 Rb1 C14 103.54(17) . 1_455 ?
C61 Rb1 C14 163.1(3) . 1_455 ?
O39 Rb1 C14 66.1(5) . 1_455 ?
C62 Rb1 C14 143.1(3) . 1_455 ?
O38 Rb1 H38O 17.5 . . ?
O37 Rb1 H38O 150.6 . . ?
O32 Rb1 H38O 133.4 . . ?
O7 Rb1 H38O 58.9 1_455 . ?
O30 Rb1 H38O 66.1 . . ?
O31 Rb1 H38O 111.1 . . ?
O29 Rb1 H38O 62.0 . . ?
C61 Rb1 H38O 107.1 . . ?
O39 Rb1 H38O 26.7 . . ?
C62 Rb1 H38O 132.6 . . ?
C14 Rb1 H38O 59.6 1_455 . ?
O38 Rb1 H38P 17.9 . . ?
O37 Rb1 H38P 119.4 . . ?
O32 Rb1 H38P 163.8 . . ?
O7 Rb1 H38P 83.9 1_455 . ?
O30 Rb1 H38P 61.6 . . ?
O31 Rb1 H38P 114.4 . . ?
O29 Rb1 H38P 32.4 . . ?
C61 Rb1 H38P 99.0 . . ?
O39 Rb1 H38P 56.2 . . ?
C62 Rb1 H38P 135.9 . . ?
C14 Rb1 H38P 74.9 1_455 . ?
H38O Rb1 H38P 31.5 . . ?
O25 Ti1 O13 93.53(19) . . ?
O25 Ti1 O1 98.1(2) . . ?
O13 Ti1 O1 94.3(2) . . ?
O25 Ti1 O26 79.99(18) . . ?
O13 Ti1 O26 164.0(2) . . ?
O1 Ti1 O26 101.2(2) . . ?
O25 Ti1 O14 97.1(2) . . ?
O13 Ti1 O14 80.12(18) . . ?
O1 Ti1 O14 164.1(2) . . ?
O26 Ti1 O14 86.09(18) . . ?
O25 Ti1 O2 166.8(2) . . ?
O13 Ti1 O2 99.56(19) . . ?
O1 Ti1 O2 79.49(19) . . ?
O26 Ti1 O2 87.72(18) . . ?
O14 Ti1 O2 86.75(18) . . ?
O25 Ti1 Li2 109.3(2) . . ?
O13 Ti1 Li2 155.0(2) . . ?
O1 Ti1 Li2 92.5(2) . . ?
O26 Ti1 Li2 29.7(2) . . ?
O14 Ti1 Li2 86.9(2) . . ?
O2 Ti1 Li2 58.1(2) . . ?
O25 Ti1 Li1 152.3(2) . . ?
O13 Ti1 Li1 91.0(2) . . ?
O1 Ti1 Li1 108.7(2) . . ?
O26 Ti1 Li1 88.3(2) . . ?
O14 Ti1 Li1 56.9(2) . . ?
O2 Ti1 Li1 29.9(2) . . ?
Li2 Ti1 Li1 64.0(3) . . ?
O25 Ti1 Li3 89.6(2) . . ?
O13 Ti1 Li3 109.5(2) . . ?
O1 Ti1 Li3 154.5(2) . . ?
O26 Ti1 Li3 56.2(2) . . ?
O14 Ti1 Li3 29.9(2) . . ?
O2 Ti1 Li3 87.5(2) . . ?
Li2 Ti1 Li3 62.1(3) . . ?
Li1 Ti1 Li3 63.2(3) . . ?
O12 Ti2 O36 96.4(2) . . ?
O12 Ti2 O24 93.2(2) . . ?
O36 Ti2 O24 93.6(2) . . ?
O12 Ti2 O11 79.52(18) . . ?
O36 Ti2 O11 100.1(2) . . ?
O24 Ti2 O11 165.1(2) . . ?
O12 Ti2 O23 98.41(19) . . ?
O36 Ti2 O23 164.2(2) . . ?
O24 Ti2 O23 80.11(18) . . ?
O11 Ti2 O23 88.08(17) . . ?
O12 Ti2 O35 166.4(2) . . ?
O36 Ti2 O35 79.93(19) . . ?
O24 Ti2 O35 100.1(2) . . ?
O11 Ti2 O35 88.22(18) . . ?
O23 Ti2 O35 86.89(18) . . ?
O12 Ti2 Li1 108.6(2) . . ?
O36 Ti2 Li1 92.4(2) . . ?
O24 Ti2 Li1 156.5(2) . . ?
O11 Ti2 Li1 29.4(2) . . ?
O23 Ti2 Li1 88.1(2) . . ?
O35 Ti2 Li1 58.8(2) . . ?
O12 Ti2 Li2 154.2(2) . . ?
O36 Ti2 Li2 108.3(2) . . ?
O24 Ti2 Li2 92.4(2) . . ?
O11 Ti2 Li2 88.9(2) . . ?
O23 Ti2 Li2 57.9(2) . . ?
O35 Ti2 Li2 29.0(2) . . ?
Li1 Ti2 Li2 64.2(3) . . ?
O12 Ti2 Li3 92.5(3) . . ?
O36 Ti2 Li3 155.8(2) . . ?
O24 Ti2 Li3 108.4(2) . . ?
O11 Ti2 Li3 59.4(2) . . ?
O23 Ti2 Li3 28.6(2) . . ?
O35 Ti2 Li3 86.2(2) . . ?
Li1 Ti2 Li3 63.4(3) . . ?
Li2 Ti2 Li3 61.9(3) . . ?
O11 Li1 O10 92.4(5) . . ?
O11 Li1 O3 114.6(6) . . ?
O10 Li1 O3 103.7(6) . . ?
O11 Li1 O2 133.9(6) . . ?
O10 Li1 O2 118.1(6) . . ?
O3 Li1 O2 92.0(5) . . ?
O11 Li1 Ti2 30.9(2) . . ?
O10 Li1 Ti2 123.1(4) . . ?
O3 Li1 Ti2 100.6(4) . . ?
O2 Li1 Ti2 111.4(5) . . ?
O11 Li1 Ti1 114.3(5) . . ?
O10 Li1 Ti1 102.3(4) . . ?
O3 Li1 Ti1 122.7(5) . . ?
O2 Li1 Ti1 31.1(2) . . ?
Ti2 Li1 Ti1 106.1(3) . . ?
O35 Li2 O34 93.2(5) . . ?
O35 Li2 O27 118.8(6) . . ?
O34 Li2 O27 103.1(6) . . ?
O35 Li2 O26 132.9(7) . . ?
O34 Li2 O26 116.2(6) . . ?
O27 Li2 O26 90.9(5) . . ?
O35 Li2 Ti1 111.4(5) . . ?
O34 Li2 Ti1 102.1(4) . . ?
O27 Li2 Ti1 121.5(5) . . ?
O26 Li2 Ti1 30.8(2) . . ?
O35 Li2 Ti2 30.8(2) . . ?
O34 Li2 Ti2 123.6(5) . . ?
O27 Li2 Ti2 102.5(4) . . ?
O26 Li2 Ti2 112.7(5) . . ?
Ti1 Li2 Ti2 105.7(3) . . ?
O22 Li3 O15 97.8(6) . . ?
O22 Li3 O23 94.1(5) . . ?
O15 Li3 O23 115.4(6) . . ?
O22 Li3 O14 121.7(6) . . ?
O15 Li3 O14 90.9(5) . . ?
O23 Li3 O14 132.8(7) . . ?
O22 Li3 Ti1 108.7(5) . . ?
O15 Li3 Ti1 121.4(5) . . ?
O23 Li3 Ti1 113.7(5) . . ?
O14 Li3 Ti1 30.8(2) . . ?
O22 Li3 Ti2 123.5(5) . . ?
O15 Li3 Ti2 101.6(5) . . ?
O23 Li3 Ti2 30.1(2) . . ?
O14 Li3 Ti2 110.4(5) . . ?
Ti1 Li3 Ti2 104.9(3) . . ?
C1 O1 Ti1 117.1(4) . . ?
C2 O2 Li1 123.8(5) . . ?
C2 O2 Ti1 113.7(4) . . ?
Li1 O2 Ti1 119.0(4) . . ?
C7 O3 Li1 128.8(6) . . ?
C7 O4 C8 116.7(6) . . ?
C9 O5 C10 110.6(11) . . ?
C12 O6 C11 111.0(14) . . ?
C13 O7 C14 113.8(8) . . ?
C13 O7 Rb1 138.5(6) . 1_655 ?
C14 O7 Rb1 106.2(5) . 1_655 ?
C15 O8 C16 112.7(6) . . ?
C18 O9 C17 115.6(5) . . ?
C18 O10 Li1 129.4(5) . . ?
C20 O11 Li1 124.2(5) . . ?
C20 O11 Ti2 114.7(4) . . ?
Li1 O11 Ti2 119.6(4) . . ?
C21 O12 Ti2 118.1(4) . . ?
C25 O13 Ti1 117.0(4) . . ?
C26 O14 Li3 124.5(5) . . ?
C26 O14 Ti1 112.2(4) . . ?
Li3 O14 Ti1 119.3(4) . . ?
C31 O15 Li3 130.8(5) . . ?
C31 O16 C32 113.3(5) . . ?
C33 O17 C34 115.8(10) . . ?
C36 O18 C35 93.0(11) . . ?
C38 O19 C37 110.4(14) . . ?
C39 O20 C40 114.1(8) . . ?
C42 O21 C41 119.2(6) . . ?
C42 O22 Li3 128.1(5) . . ?
C44 O23 Li3 122.7(5) . . ?
C44 O23 Ti2 112.3(3) . . ?
Li3 O23 Ti2 121.2(4) . . ?
C45 O24 Ti2 116.5(4) . . ?
C49 O25 Ti1 117.7(4) . . ?
C50 O26 Li2 126.1(5) . . ?
C50 O26 Ti1 113.7(4) . . ?
Li2 O26 Ti1 119.5(4) . . ?
C55 O27 Li2 130.9(6) . . ?
C55 O28 C56 117.5(5) . . ?
C57 O29 C58 111.3(6) . . ?
C57 O29 Rb1 123.5(4) . . ?
C58 O29 Rb1 118.7(5) . . ?
C60 O30 C59 114.2(10) . . ?
C60 O30 Rb1 117.7(8) . . ?
C59 O30 Rb1 119.0(6) . . ?
C61 O31 C62 111.1(10) . . ?
C61 O31 Rb1 99.3(7) . . ?
C62 O31 Rb1 99.9(7) . . ?
C64 O32 C63 112.9(10) . . ?
C64 O32 Rb1 125.7(6) . . ?
C63 O32 Rb1 116.9(8) . . ?
C66 O33 C65 118.1(7) . . ?
C66 O34 Li2 128.5(6) . . ?
C68 O35 Li2 123.9(6) . . ?
C68 O35 Ti2 112.8(4) . . ?
Li2 O35 Ti2 120.2(4) . . ?
C69 O36 Ti2 117.3(4) . . ?
C73 O37 Rb1 149.9(8) . . ?
Rb1 O38 H38O 85.5 . . ?
Rb1 O38 H38P 76.4 . . ?
H38O O38 H38P 124.3 . . ?
C73 N1 C74 121.8(8) . . ?
C73 N1 C75 119.1(11) . . ?
C74 N1 C75 119.0(10) . . ?
O1 C1 C6 123.8(6) . . ?
O1 C1 C2 115.1(6) . . ?
C6 C1 C2 121.1(7) . . ?
O2 C2 C3 126.2(6) . . ?
O2 C2 C1 113.7(6) . . ?
C3 C2 C1 120.0(6) . . ?
C2 C3 C4 118.3(6) . . ?
C2 C3 C7 121.3(6) . . ?
C4 C3 C7 120.3(7) . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.9(7) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O3 C7 O4 122.3(7) . . ?
O3 C7 C3 126.1(7) . . ?
O4 C7 C3 111.6(6) . . ?
O4 C8 C9 108.1(8) . . ?
O4 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O4 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O5 C9 C8 122.8(15) . . ?
O5 C9 H9A 106.6 . . ?
C8 C9 H9A 106.6 . . ?
O5 C9 H9B 106.6 . . ?
C8 C9 H9B 106.6 . . ?
H9A C9 H9B 106.6 . . ?
O5 C10 C11 104.4(12) . . ?
O5 C10 H10A 110.9 . . ?
C11 C10 H10A 110.9 . . ?
O5 C10 H10B 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C10 C11 O6 106.0(12) . . ?
C10 C11 H11A 110.5 . . ?
O6 C11 H11A 110.5 . . ?
C10 C11 H11B 110.5 . . ?
O6 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
O6 C12 C13 106.1(14) . . ?
O6 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
O6 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O7 C13 C12 108.1(9) . . ?
O7 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
O7 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O7 C14 C15 113.5(8) . . ?
O7 C14 Rb1 51.6(4) . 1_655 ?
C15 C14 Rb1 129.4(6) . 1_655 ?
O7 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
Rb1 C14 H14A 121.7 1_655 . ?
O7 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
Rb1 C14 H14B 57.3 1_655 . ?
H14A C14 H14B 107.7 . . ?
O8 C15 C14 109.7(8) . . ?
O8 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
O8 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O8 C16 C17 109.0(6) . . ?
O8 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
O8 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O9 C17 C16 109.1(6) . . ?
O9 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
O9 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O10 C18 O9 122.1(6) . . ?
O10 C18 C19 125.8(6) . . ?
O9 C18 C19 112.2(6) . . ?
C24 C19 C20 119.4(6) . . ?
C24 C19 C18 120.9(6) . . ?
C20 C19 C18 119.7(6) . . ?
O11 C20 C19 127.8(6) . . ?
O11 C20 C21 113.5(6) . . ?
C19 C20 C21 118.7(6) . . ?
O12 C21 C22 125.0(6) . . ?
O12 C21 C20 113.9(6) . . ?
C22 C21 C20 121.1(6) . . ?
C21 C22 C23 119.1(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 120.5(7) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
O13 C25 C30 125.2(6) . . ?
O13 C25 C26 113.3(6) . . ?
C30 C25 C26 121.5(6) . . ?
O14 C26 C27 125.4(6) . . ?
O14 C26 C25 115.8(6) . . ?
C27 C26 C25 118.8(6) . . ?
C26 C27 C28 118.4(6) . . ?
C26 C27 C31 121.2(6) . . ?
C28 C27 C31 120.4(6) . . ?
C29 C28 C27 121.1(7) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
O15 C31 O16 123.0(6) . . ?
O15 C31 C27 124.7(6) . . ?
O16 C31 C27 112.4(6) . . ?
O16 C32 C33 106.2(5) . . ?
O16 C32 H32A 110.5 . . ?
C33 C32 H32A 110.5 . . ?
O16 C32 H32B 110.5 . . ?
C33 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O17 C33 C32 109.8(7) . . ?
O17 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
O17 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O17 C34 C35 113.2(13) . . ?
O17 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
O17 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 O18 97.1(13) . . ?
C34 C35 H35A 112.3 . . ?
O18 C35 H35A 112.3 . . ?
C34 C35 H35B 112.3 . . ?
O18 C35 H35B 112.3 . . ?
H35A C35 H35B 109.9 . . ?
O18 C36 C37 116.1(16) . . ?
O18 C36 H36A 108.3 . . ?
C37 C36 H36A 108.3 . . ?
O18 C36 H36B 108.3 . . ?
C37 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C36 C37 O19 112.0(13) . . ?
C36 C37 H37A 109.2 . . ?
O19 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
O19 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O19 C38 C39 105.4(14) . . ?
O19 C38 H38A 110.7 . . ?
C39 C38 H38A 110.7 . . ?
O19 C38 H38B 110.7 . . ?
C39 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
O20 C39 C38 111.9(10) . . ?
O20 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
O20 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
O20 C40 C41 107.6(8) . . ?
O20 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
O20 C40 H40B 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O21 C41 C40 108.5(6) . . ?
O21 C41 H41A 110.0 . . ?
C40 C41 H41A 110.0 . . ?
O21 C41 H41B 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O22 C42 O21 121.8(6) . . ?
O22 C42 C43 125.5(6) . . ?
O21 C42 C43 112.7(5) . . ?
C44 C43 C48 119.0(5) . . ?
C44 C43 C42 121.7(5) . . ?
C48 C43 C42 119.3(6) . . ?
O23 C44 C43 126.6(5) . . ?
O23 C44 C45 114.2(6) . . ?
C43 C44 C45 119.2(6) . . ?
O24 C45 C46 123.6(6) . . ?
O24 C45 C44 114.7(6) . . ?
C46 C45 C44 121.6(6) . . ?
C45 C46 C47 119.0(6) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 120.1(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 121.1(6) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
O25 C49 C54 124.3(6) . . ?
O25 C49 C50 114.1(6) . . ?
C54 C49 C50 121.6(6) . . ?
O26 C50 C51 125.5(6) . . ?
O26 C50 C49 114.5(6) . . ?
C51 C50 C49 120.0(6) . . ?
C50 C51 C52 117.0(6) . . ?
C50 C51 C55 122.0(6) . . ?
C52 C51 C55 121.0(6) . . ?
C53 C52 C51 121.4(7) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C54 121.2(7) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C49 C54 C53 118.6(6) . . ?
C49 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
O27 C55 O28 122.5(6) . . ?
O27 C55 C51 124.2(6) . . ?
O28 C55 C51 113.2(6) . . ?
O28 C56 C57 108.6(6) . . ?
O28 C56 H56A 110.0 . . ?
C57 C56 H56A 110.0 . . ?
O28 C56 H56B 110.0 . . ?
C57 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
O29 C57 C56 110.2(6) . . ?
O29 C57 H57A 109.6 . . ?
C56 C57 H57A 109.6 . . ?
O29 C57 H57B 109.6 . . ?
C56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
O29 C58 C59 108.4(8) . . ?
O29 C58 H58A 110.0 . . ?
C59 C58 H58A 110.0 . . ?
O29 C58 H58B 110.0 . . ?
C59 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
O30 C59 C58 110.3(9) . . ?
O30 C59 H59A 109.6 . . ?
C58 C59 H59A 109.6 . . ?
O30 C59 H59B 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
O30 C60 C61 111.3(12) . . ?
O30 C60 H60A 109.4 . . ?
C61 C60 H60A 109.4 . . ?
O30 C60 H60B 109.4 . . ?
C61 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
O31 C61 C60 108.8(10) . . ?
O31 C61 Rb1 58.2(6) . . ?
C60 C61 Rb1 89.7(8) . . ?
O31 C61 H61A 109.9 . . ?
C60 C61 H61A 109.9 . . ?
Rb1 C61 H61A 66.1 . . ?
O31 C61 H61B 109.9 . . ?
C60 C61 H61B 109.9 . . ?
Rb1 C61 H61B 160.0 . . ?
H61A C61 H61B 108.3 . . ?
O31 C62 C63 112.1(11) . . ?
O31 C62 Rb1 57.3(5) . . ?
C63 C62 Rb1 85.7(7) . . ?
O31 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
Rb1 C62 H62A 163.7 . . ?
O31 C62 H62B 109.2 . . ?
C63 C62 H62B 109.2 . . ?
Rb1 C62 H62B 71.9 . . ?
H62A C62 H62B 107.9 . . ?
O32 C63 C62 109.1(10) . . ?
O32 C63 H63A 109.9 . . ?
C62 C63 H63A 109.9 . . ?
O32 C63 H63B 109.9 . . ?
C62 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
O32 C64 C65 105.7(9) . . ?
O32 C64 H64A 110.6 . . ?
C65 C64 H64A 110.6 . . ?
O32 C64 H64B 110.6 . . ?
C65 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
O33 C65 C64 108.2(10) . . ?
O33 C65 H65A 110.1 . . ?
C64 C65 H65A 110.1 . . ?
O33 C65 H65B 110.1 . . ?
C64 C65 H65B 110.1 . . ?
H65A C65 H65B 108.4 . . ?
O34 C66 O33 123.3(8) . . ?
O34 C66 C67 125.2(7) . . ?
O33 C66 C67 111.5(7) . . ?
C68 C67 C72 118.2(7) . . ?
C68 C67 C66 122.1(7) . . ?
C72 C67 C66 119.5(7) . . ?
O35 C68 C67 125.5(6) . . ?
O35 C68 C69 114.7(6) . . ?
C67 C68 C69 119.8(6) . . ?
O36 C69 C70 123.6(7) . . ?
O36 C69 C68 114.6(6) . . ?
C70 C69 C68 121.8(7) . . ?
C69 C70 C71 118.1(7) . . ?
C69 C70 H70 120.9 . . ?
C71 C70 H70 120.9 . . ?
C72 C71 C70 120.9(7) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 C67 121.0(8) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
O37 C73 N1 126.4(10) . . ?
O37 C73 H73 116.8 . . ?
N1 C73 H73 116.8 . . ?
N1 C74 H74A 109.5 . . ?
N1 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N1 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N1 C75 H75A 109.5 . . ?
N1 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N1 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H40O O40 H40P 121.6 . . ?
C77 N2 C76 122.7(12) . . ?
C77 N2 C78 116.9(13) . . ?
C76 N2 C78 120.0(13) . . ?
O41 C76 N2 123.7(15) . . ?
O41 C76 H76 118.1 . . ?
N2 C76 H76 118.1 . . ?
N2 C77 H77A 109.5 . . ?
N2 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N2 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N2 C78 H78A 109.5 . . ?
N2 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N2 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O38 2.726(14) . ?
Rb1 O37 2.834(8) . ?
Rb1 O32 2.942(7) . ?
Rb1 O7 2.976(6) 1_455 ?
Rb1 O30 3.004(9) . ?
Rb1 O31 3.097(7) . ?
Rb1 O29 3.317(6) . ?
Rb1 C61 3.598(13) . ?
Rb1 O39 3.60(3) . ?
Rb1 C62 3.626(11) . ?
Rb1 C14 3.649(10) 1_455 ?
Ti1 O25 1.889(4) . ?
Ti1 O13 1.901(5) . ?
Ti1 O1 1.904(5) . ?
Ti1 O26 2.022(4) . ?
Ti1 O14 2.023(5) . ?
Ti1 O2 2.026(4) . ?
Ti1 Li2 3.433(12) . ?
Ti1 Li1 3.435(11) . ?
Ti1 Li3 3.448(12) . ?
Ti2 O12 1.898(5) . ?
Ti2 O36 1.900(5) . ?
Ti2 O24 1.903(5) . ?
Ti2 O11 2.019(4) . ?
Ti2 O23 2.030(4) . ?
Ti2 O35 2.039(5) . ?
Ti2 Li1 3.416(11) . ?
Ti2 Li2 3.440(11) . ?
Ti2 Li3 3.457(11) . ?
Li1 O11 1.932(11) . ?
Li1 O10 1.934(13) . ?
Li1 O3 1.942(12) . ?
Li1 O2 1.960(11) . ?
Li2 O35 1.929(11) . ?
Li2 O34 1.941(12) . ?
Li2 O27 1.947(12) . ?
Li2 O26 1.952(12) . ?
Li3 O22 1.914(13) . ?
Li3 O15 1.920(13) . ?
Li3 O23 1.938(11) . ?
Li3 O14 1.974(12) . ?
O1 C1 1.335(9) . ?
O2 C2 1.333(8) . ?
O3 C7 1.194(9) . ?
O4 C7 1.332(9) . ?
O4 C8 1.445(9) . ?
O5 C9 1.322(15) . ?
O5 C10 1.370(16) . ?
O6 C12 1.297(19) . ?
O6 C11 1.506(17) . ?
O7 C13 1.405(11) . ?
O7 C14 1.439(11) . ?
O8 C15 1.408(10) . ?
O8 C16 1.426(9) . ?
O9 C18 1.337(7) . ?
O9 C17 1.459(8) . ?
O10 C18 1.211(8) . ?
O11 C20 1.328(8) . ?
O12 C21 1.345(8) . ?
O13 C25 1.355(8) . ?
O14 C26 1.339(8) . ?
O15 C31 1.211(8) . ?
O16 C31 1.337(8) . ?
O16 C32 1.456(8) . ?
O17 C33 1.396(12) . ?
O17 C34 1.403(13) . ?
O18 C36 1.312(18) . ?
O18 C35 1.58(2) . ?
O19 C38 1.46(2) . ?
O19 C37 1.475(16) . ?
O20 C39 1.446(15) . ?
O20 C40 1.464(13) . ?
O21 C42 1.336(8) . ?
O21 C41 1.443(8) . ?
O22 C42 1.218(8) . ?
O23 C44 1.352(7) . ?
O24 C45 1.350(8) . ?
O25 C49 1.356(8) . ?
O26 C50 1.335(7) . ?
O27 C55 1.210(8) . ?
O28 C55 1.336(8) . ?
O28 C56 1.454(8) . ?
O29 C57 1.408(9) . ?
O29 C58 1.419(9) . ?
O30 C60 1.428(13) . ?
O30 C59 1.464(13) . ?
O31 C61 1.395(15) . ?
O31 C62 1.425(15) . ?
O32 C64 1.430(15) . ?
O32 C63 1.458(14) . ?
O33 C66 1.333(10) . ?
O33 C65 1.445(11) . ?
O34 C66 1.193(10) . ?
O35 C68 1.342(8) . ?
O36 C69 1.351(9) . ?
O37 C73 1.238(12) . ?
O38 H38O 0.8400 . ?
O38 H38P 0.8400 . ?
N1 C73 1.310(13) . ?
N1 C74 1.437(13) . ?
N1 C75 1.456(13) . ?
C1 C6 1.376(10) . ?
C1 C2 1.413(9) . ?
C2 C3 1.390(10) . ?
C3 C4 1.415(10) . ?
C3 C7 1.478(10) . ?
C4 C5 1.379(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.449(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.504(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.559(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.508(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.493(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.479(9) . ?
C19 C24 1.402(9) . ?
C19 C20 1.402(9) . ?
C20 C21 1.431(9) . ?
C21 C22 1.376(9) . ?
C22 C23 1.388(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.382(9) . ?
C25 C26 1.409(9) . ?
C26 C27 1.406(10) . ?
C27 C28 1.425(9) . ?
C27 C31 1.485(9) . ?
C28 C29 1.376(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 C33 1.481(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.454(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.473(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.537(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.480(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.484(8) . ?
C43 C44 1.387(9) . ?
C43 C48 1.412(8) . ?
C44 C45 1.412(8) . ?
C45 C46 1.382(9) . ?
C46 C47 1.398(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.383(9) . ?
C49 C50 1.408(9) . ?
C50 C51 1.398(9) . ?
C51 C52 1.435(9) . ?
C51 C55 1.473(9) . ?
C52 C53 1.369(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(10) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C56 C57 1.474(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.488(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.468(19) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.531(19) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.490(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.488(11) . ?
C67 C68 1.387(11) . ?
C67 C72 1.444(10) . ?
C68 C69 1.410(10) . ?
C69 C70 1.390(10) . ?
C70 C71 1.416(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.362(13) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O40 H40O 0.8400 . ?
O40 H40P 0.8400 . ?
O41 C76 1.235(16) . ?
N2 C77 1.367(17) . ?
N2 C76 1.401(18) . ?
N2 C78 1.421(15) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
