# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MM39
_database_code_depnum_ccdc_archive 'CCDC 2206682'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H64 Li N'
_chemical_formula_sum            'C48 H64 Li N'
_chemical_formula_weight         661.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2875(3)
_cell_length_b                   12.9820(3)
_cell_length_c                   31.9682(8)
_cell_angle_alpha                85.399(2)
_cell_angle_beta                 87.100(2)
_cell_angle_gamma                82.983(2)
_cell_volume                     4220.20(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    51025
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      64.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.278
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1892 frames, detector distance = 80 mm
;
_diffrn_reflns_number            54803
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         62.496
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             19745
_reflns_number_gt                14457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+0.4539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19745
_refine_ls_number_parameters     1211
_refine_ls_number_restraints     1332
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.56711(9) 0.11532(7) 0.36584(3) 0.02679(19) Uani 1 1 d . . . . .
N2 N 0.99521(10) 0.57364(7) 0.12577(3) 0.0337(2) Uani 1 1 d . . . . .
C1 C 0.46708(11) 0.05363(8) 0.36990(3) 0.0257(2) Uani 1 1 d . . . . .
C2 C 0.35794(11) 0.06316(8) 0.39821(4) 0.0270(2) Uani 1 1 d . . . . .
C3 C 0.26743(11) -0.00666(9) 0.39664(4) 0.0287(2) Uani 1 1 d . . . . .
H3 H 0.193451 -0.001673 0.415718 0.034 Uiso 1 1 calc R U . . .
C4 C 0.27965(11) -0.08536(8) 0.36794(4) 0.0276(2) Uani 1 1 d . . . . .
C5 C 0.38934(11) -0.09435(8) 0.34070(3) 0.0267(2) Uani 1 1 d . . . . .
H5 H 0.400131 -0.147152 0.321470 0.032 Uiso 1 1 calc R U . . .
C6 C 0.48396(11) -0.02581(8) 0.34153(3) 0.0257(2) Uani 1 1 d . . . . .
C7 C 0.60421(11) -0.01049(8) 0.31764(3) 0.0254(2) Uani 1 1 d . . . . .
C8 C 0.67344(11) -0.05737(9) 0.28420(3) 0.0273(2) Uani 1 1 d . . . . .
H8 H 0.644422 -0.116715 0.273731 0.033 Uiso 1 1 calc R U . . .
C9 C 0.78460(11) -0.01809(9) 0.26602(3) 0.0275(2) Uani 1 1 d . . . . .
C10 C 0.82465(11) 0.07080(9) 0.28224(3) 0.0277(2) Uani 1 1 d . . . . .
H10 H 0.899017 0.099135 0.269371 0.033 Uiso 1 1 calc R U . . .
C11 C 0.76039(11) 0.11833(8) 0.31599(3) 0.0264(2) Uani 1 1 d . . . . .
C12 C 0.64893(11) 0.07676(8) 0.33390(3) 0.0254(2) Uani 1 1 d . . . . .
C13 C 0.34546(11) 0.14795(8) 0.42725(4) 0.0266(2) Uani 1 1 d . . . . .
C14 C 0.35161(11) 0.24993(9) 0.41059(4) 0.0287(2) Uani 1 1 d . . . . .
H14 H 0.356675 0.263760 0.380954 0.034 Uiso 1 1 calc R U . . .
C15 C 0.35054(11) 0.33237(9) 0.43618(4) 0.0290(2) Uani 1 1 d . . . . .
C16 C 0.34050(11) 0.30957(9) 0.47941(4) 0.0302(2) Uani 1 1 d . . . . .
H16 H 0.340601 0.364416 0.497371 0.036 Uiso 1 1 calc R U . . .
C17 C 0.33027(11) 0.20887(9) 0.49742(4) 0.0282(2) Uani 1 1 d . . . . .
C18 C 0.33409(11) 0.12875(9) 0.47074(4) 0.0274(2) Uani 1 1 d . . . . .
H18 H 0.328837 0.059660 0.482403 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3571(3) 0.4429(3) 0.41639(9) 0.0344(4) Uani 0.833(7) 1 d D U P A 1
C20 C 0.4639(3) 0.44364(16) 0.38133(9) 0.0576(8) Uani 0.833(7) 1 d D U P A 1
H20A H 0.445254 0.398267 0.359857 0.086 Uiso 0.833(7) 1 calc R U P A 1
H20B H 0.549145 0.418358 0.393016 0.086 Uiso 0.833(7) 1 calc R U P A 1
H20C H 0.465562 0.514763 0.368645 0.086 Uiso 0.833(7) 1 calc R U P A 1
C21 C 0.3860(4) 0.5187(3) 0.44775(10) 0.0553(8) Uani 0.833(7) 1 d D U P A 1
H21A H 0.393827 0.586999 0.433040 0.083 Uiso 0.833(7) 1 calc R U P A 1
H21B H 0.468362 0.492724 0.461219 0.083 Uiso 0.833(7) 1 calc R U P A 1
H21C H 0.314491 0.525135 0.469169 0.083 Uiso 0.833(7) 1 calc R U P A 1
C22 C 0.2253(3) 0.4808(2) 0.39723(13) 0.0620(8) Uani 0.833(7) 1 d D U P A 1
H22A H 0.228800 0.549804 0.382659 0.093 Uiso 0.833(7) 1 calc R U P A 1
H22B H 0.156297 0.484919 0.419538 0.093 Uiso 0.833(7) 1 calc R U P A 1
H22C H 0.206007 0.431955 0.377183 0.093 Uiso 0.833(7) 1 calc R U P A 1
C19B C 0.3403(14) 0.4447(16) 0.4144(4) 0.0344(4) Uani 0.167(7) 1 d D U P A 2
C20B C 0.3868(18) 0.4480(8) 0.3683(4) 0.059(3) Uani 0.167(7) 1 d D U P A 2
H20D H 0.323818 0.419030 0.351917 0.088 Uiso 0.167(7) 1 calc R U P A 2
H20E H 0.472814 0.406800 0.365531 0.088 Uiso 0.167(7) 1 calc R U P A 2
H20F H 0.393674 0.520217 0.357786 0.088 Uiso 0.167(7) 1 calc R U P A 2
C21B C 0.4234(17) 0.5069(17) 0.4385(6) 0.059(3) Uani 0.167(7) 1 d D U P A 2
H21D H 0.515074 0.475883 0.436829 0.089 Uiso 0.167(7) 1 calc R U P A 2
H21E H 0.391992 0.506140 0.467950 0.089 Uiso 0.167(7) 1 calc R U P A 2
H21F H 0.416653 0.578922 0.426193 0.089 Uiso 0.167(7) 1 calc R U P A 2
C22B C 0.1983(11) 0.4937(10) 0.4173(5) 0.049(2) Uani 0.167(7) 1 d D U P A 2
H22D H 0.190579 0.563246 0.402649 0.074 Uiso 0.167(7) 1 calc R U P A 2
H22E H 0.170300 0.499082 0.446888 0.074 Uiso 0.167(7) 1 calc R U P A 2
H22F H 0.142724 0.450186 0.404274 0.074 Uiso 0.167(7) 1 calc R U P A 2
C23 C 0.32187(13) 0.18974(10) 0.54534(4) 0.0352(3) Uani 1 1 d . . . . .
C24 C 0.45391(18) 0.20327(15) 0.56242(5) 0.0615(5) Uani 1 1 d . . . . .
H24A H 0.521730 0.152004 0.551093 0.092 Uiso 1 1 calc R U . . .
H24B H 0.449238 0.192907 0.593138 0.092 Uiso 1 1 calc R U . . .
H24C H 0.475675 0.273592 0.554006 0.092 Uiso 1 1 calc R U . . .
C25 C 0.21435(19) 0.26725(14) 0.56374(5) 0.0631(5) Uani 1 1 d . . . . .
H25A H 0.236429 0.338221 0.557114 0.095 Uiso 1 1 calc R U . . .
H25B H 0.207148 0.253018 0.594292 0.095 Uiso 1 1 calc R U . . .
H25C H 0.130575 0.260168 0.551615 0.095 Uiso 1 1 calc R U . . .
C26 C 0.29035(17) 0.07991(12) 0.55964(4) 0.0490(4) Uani 1 1 d . . . . .
H26A H 0.206705 0.068712 0.548421 0.073 Uiso 1 1 calc R U . . .
H26B H 0.284098 0.071909 0.590393 0.073 Uiso 1 1 calc R U . . .
H26C H 0.360068 0.028756 0.549259 0.073 Uiso 1 1 calc R U . . .
C27 C 0.16971(12) -0.15474(9) 0.36755(4) 0.0325(3) Uani 1 1 d . . . . .
C28 C 0.04096(13) -0.08686(11) 0.35684(5) 0.0471(3) Uani 1 1 d . . . . .
H28A H 0.051869 -0.048599 0.329442 0.071 Uiso 1 1 calc R U . . .
H28B H 0.018033 -0.037418 0.378403 0.071 Uiso 1 1 calc R U . . .
H28C H -0.029140 -0.131277 0.355845 0.071 Uiso 1 1 calc R U . . .
C29 C 0.15368(14) -0.21162(11) 0.41099(5) 0.0431(3) Uani 1 1 d . . . . .
H29A H 0.086412 -0.258769 0.410428 0.065 Uiso 1 1 calc R U . . .
H29B H 0.127186 -0.160697 0.431768 0.065 Uiso 1 1 calc R U . . .
H29C H 0.237176 -0.251804 0.418601 0.065 Uiso 1 1 calc R U . . .
C30 C 0.19833(14) -0.23610(11) 0.33529(5) 0.0430(3) Uani 1 1 d . . . . .
H30A H 0.206529 -0.201062 0.307128 0.064 Uiso 1 1 calc R U . . .
H30B H 0.126437 -0.279423 0.336353 0.064 Uiso 1 1 calc R U . . .
H30C H 0.280372 -0.280016 0.341684 0.064 Uiso 1 1 calc R U . . .
C31 C 0.8565(3) -0.0693(3) 0.22901(13) 0.0315(4) Uani 0.754(3) 1 d D U P B 1
C32 C 0.7689(2) -0.0538(2) 0.19144(6) 0.0591(6) Uani 0.754(3) 1 d D U P B 1
H32A H 0.813041 -0.090417 0.168060 0.089 Uiso 0.754(3) 1 calc R U P B 1
H32B H 0.751505 0.020622 0.182927 0.089 Uiso 0.754(3) 1 calc R U P B 1
H32C H 0.685971 -0.081692 0.199169 0.089 Uiso 0.754(3) 1 calc R U P B 1
C33 C 0.8904(2) -0.18623(15) 0.24011(7) 0.0554(6) Uani 0.754(3) 1 d D U P B 1
H33A H 0.809382 -0.218503 0.245789 0.083 Uiso 0.754(3) 1 calc R U P B 1
H33B H 0.943154 -0.196983 0.265110 0.083 Uiso 0.754(3) 1 calc R U P B 1
H33C H 0.940257 -0.217990 0.216536 0.083 Uiso 0.754(3) 1 calc R U P B 1
C34 C 0.9841(2) -0.0254(2) 0.21640(9) 0.0612(8) Uani 0.754(3) 1 d D U P B 1
H34A H 1.027496 -0.061939 0.192906 0.092 Uiso 0.754(3) 1 calc R U P B 1
H34B H 1.041434 -0.034811 0.240311 0.092 Uiso 0.754(3) 1 calc R U P B 1
H34C H 0.965701 0.048969 0.207841 0.092 Uiso 0.754(3) 1 calc R U P B 1
C31B C 0.8692(11) -0.0749(8) 0.2299(4) 0.0315(4) Uani 0.246(3) 1 d D U P B 2
C32B C 0.7991(7) -0.1568(6) 0.2118(2) 0.0582(18) Uani 0.246(3) 1 d D U P B 2
H32D H 0.730484 -0.122478 0.193501 0.087 Uiso 0.246(3) 1 calc R U P B 2
H32E H 0.759390 -0.198792 0.234677 0.087 Uiso 0.246(3) 1 calc R U P B 2
H32F H 0.862209 -0.201948 0.195391 0.087 Uiso 0.246(3) 1 calc R U P B 2
C33B C 0.9978(6) -0.1294(5) 0.2480(2) 0.0528(16) Uani 0.246(3) 1 d D U P B 2
H33D H 1.050066 -0.165793 0.226007 0.079 Uiso 0.246(3) 1 calc R U P B 2
H33E H 0.977701 -0.179768 0.271251 0.079 Uiso 0.246(3) 1 calc R U P B 2
H33F H 1.047362 -0.077510 0.258326 0.079 Uiso 0.246(3) 1 calc R U P B 2
C34B C 0.9030(9) 0.0045(5) 0.1948(2) 0.0569(17) Uani 0.246(3) 1 d D U P B 2
H34D H 0.964458 -0.029664 0.174332 0.085 Uiso 0.246(3) 1 calc R U P B 2
H34E H 0.943492 0.059779 0.206512 0.085 Uiso 0.246(3) 1 calc R U P B 2
H34F H 0.822924 0.034649 0.180877 0.085 Uiso 0.246(3) 1 calc R U P B 2
C35 C 0.79920(11) 0.21120(9) 0.33477(4) 0.0280(2) Uani 1 1 d . . . . .
C36 C 0.80585(12) 0.30652(9) 0.31183(4) 0.0332(3) Uani 1 1 d . . . . .
H36 H 0.792894 0.311860 0.282487 0.040 Uiso 1 1 calc R U . . .
C37 C 0.83126(13) 0.39455(10) 0.33121(4) 0.0370(3) Uani 1 1 d . . . . .
C38 C 0.84847(13) 0.38461(10) 0.37438(4) 0.0371(3) Uani 1 1 d . . . . .
H38 H 0.864040 0.444180 0.387939 0.045 Uiso 1 1 calc R U . . .
C39 C 0.84370(11) 0.29068(10) 0.39839(4) 0.0316(2) Uani 1 1 d . . . . .
C40 C 0.82040(11) 0.20445(9) 0.37769(4) 0.0296(2) Uani 1 1 d . . . . .
H40 H 0.818942 0.139172 0.393324 0.036 Uiso 1 1 calc R U . . .
C41 C 0.8379(5) 0.5015(5) 0.30557(18) 0.0476(4) Uani 0.614(3) 1 d D U P C 1
C42 C 0.8477(4) 0.4924(2) 0.25847(9) 0.0641(9) Uani 0.614(3) 1 d D U P C 1
H42A H 0.767882 0.467869 0.249528 0.096 Uiso 0.614(3) 1 calc R U P C 1
H42B H 0.923793 0.442805 0.251392 0.096 Uiso 0.614(3) 1 calc R U P C 1
H42C H 0.857863 0.560667 0.244067 0.096 Uiso 0.614(3) 1 calc R U P C 1
C43 C 0.9584(3) 0.5499(2) 0.31714(11) 0.0671(10) Uani 0.614(3) 1 d D U P C 1
H43A H 1.037839 0.503292 0.310568 0.101 Uiso 0.614(3) 1 calc R U P C 1
H43B H 0.952995 0.560291 0.347233 0.101 Uiso 0.614(3) 1 calc R U P C 1
H43C H 0.961485 0.617094 0.301029 0.101 Uiso 0.614(3) 1 calc R U P C 1
C44 C 0.7165(3) 0.5743(2) 0.31790(12) 0.0711(10) Uani 0.614(3) 1 d D U P C 1
H44A H 0.722940 0.644156 0.304427 0.107 Uiso 0.614(3) 1 calc R U P C 1
H44B H 0.710654 0.577490 0.348476 0.107 Uiso 0.614(3) 1 calc R U P C 1
H44C H 0.638082 0.548136 0.308720 0.107 Uiso 0.614(3) 1 calc R U P C 1
C41B C 0.8317(7) 0.4992(9) 0.3073(3) 0.0476(4) Uani 0.386(3) 1 d D U P C 2
C42B C 0.9480(7) 0.4939(4) 0.2763(2) 0.0830(18) Uani 0.386(3) 1 d D U P C 2
H42D H 0.941973 0.438764 0.257488 0.124 Uiso 0.386(3) 1 calc R U P C 2
H42E H 1.029246 0.478706 0.291512 0.124 Uiso 0.386(3) 1 calc R U P C 2
H42F H 0.947992 0.560788 0.259731 0.124 Uiso 0.386(3) 1 calc R U P C 2
C43B C 0.8395(7) 0.5884(4) 0.33526(17) 0.0819(17) Uani 0.386(3) 1 d D U P C 2
H43D H 0.833942 0.654415 0.317936 0.123 Uiso 0.386(3) 1 calc R U P C 2
H43E H 0.922859 0.577307 0.349444 0.123 Uiso 0.386(3) 1 calc R U P C 2
H43F H 0.766702 0.590481 0.356278 0.123 Uiso 0.386(3) 1 calc R U P C 2
C44B C 0.7047(6) 0.5246(4) 0.28379(17) 0.0729(15) Uani 0.386(3) 1 d D U P C 2
H44D H 0.705182 0.592033 0.267644 0.109 Uiso 0.386(3) 1 calc R U P C 2
H44E H 0.629703 0.527763 0.303997 0.109 Uiso 0.386(3) 1 calc R U P C 2
H44F H 0.697823 0.470434 0.264647 0.109 Uiso 0.386(3) 1 calc R U P C 2
C45 C 0.86072(13) 0.27828(11) 0.44609(4) 0.0382(3) Uani 1 1 d . . . . .
C46 C 0.97712(16) 0.19655(16) 0.45608(5) 0.0631(5) Uani 1 1 d . . . . .
H46A H 0.961054 0.129782 0.446286 0.095 Uiso 1 1 calc R U . . .
H46B H 0.988109 0.188745 0.486487 0.095 Uiso 1 1 calc R U . . .
H46C H 1.056828 0.218707 0.441876 0.095 Uiso 1 1 calc R U . . .
C47 C 0.8832(2) 0.38018(15) 0.46404(5) 0.0647(5) Uani 1 1 d . . . . .
H47A H 0.963191 0.404589 0.450915 0.097 Uiso 1 1 calc R U . . .
H47B H 0.892620 0.368425 0.494455 0.097 Uiso 1 1 calc R U . . .
H47C H 0.808302 0.432774 0.458226 0.097 Uiso 1 1 calc R U . . .
C48 C 0.73654(14) 0.24206(13) 0.46779(4) 0.0477(3) Uani 1 1 d . . . . .
H48A H 0.661210 0.293566 0.461109 0.072 Uiso 1 1 calc R U . . .
H48B H 0.746424 0.234489 0.498245 0.072 Uiso 1 1 calc R U . . .
H48C H 0.722408 0.174922 0.457905 0.072 Uiso 1 1 calc R U . . .
C49 C 0.92411(13) 0.65908(9) 0.10559(4) 0.0348(3) Uani 1 1 d . . . . .
C50 C 0.81383(13) 0.65976(10) 0.08160(4) 0.0365(3) Uani 1 1 d . . . . .
C51 C 0.76042(15) 0.75545(11) 0.06337(4) 0.0454(3) Uani 1 1 d . . . . .
H51 H 0.686016 0.757728 0.046735 0.054 Uiso 1 1 calc R U . . .
C52 C 0.81205(17) 0.84949(10) 0.06851(5) 0.0497(4) Uani 1 1 d . . . . .
C53 C 0.92337(16) 0.84584(10) 0.09135(5) 0.0476(4) Uani 1 1 d . . . . .
H53 H 0.961087 0.907960 0.094339 0.057 Uiso 1 1 calc R U . . .
C54 C 0.98075(13) 0.75119(9) 0.11009(4) 0.0384(3) Uani 1 1 d . . . . .
C55 C 1.09483(13) 0.71985(9) 0.13439(4) 0.0378(3) Uani 1 1 d . . . . .
C56 C 1.19382(14) 0.77163(10) 0.14863(5) 0.0459(4) Uani 1 1 d . . . . .
H56 H 1.192786 0.844473 0.142276 0.055 Uiso 1 1 calc R U . . .
C57 C 1.29309(14) 0.71724(11) 0.17191(5) 0.0469(4) Uani 1 1 d . . . . .
C58 C 1.29135(13) 0.60920(10) 0.18106(5) 0.0417(3) Uani 1 1 d . . . . .
H58 H 1.357782 0.572551 0.197978 0.050 Uiso 1 1 calc R U . . .
C59 C 1.19790(12) 0.55374(9) 0.16668(4) 0.0342(3) Uani 1 1 d . . . . .
C60 C 1.09850(12) 0.61054(9) 0.14318(4) 0.0332(3) Uani 1 1 d . . . . .
C61 C 0.76273(12) 0.55908(10) 0.07725(4) 0.0350(3) Uani 1 1 d . . . . .
C62 C 0.73479(12) 0.49725(10) 0.11352(4) 0.0336(3) Uani 1 1 d . . . . .
H62 H 0.740976 0.523673 0.140121 0.040 Uiso 1 1 calc R U . . .
C63 C 0.69805(12) 0.39787(10) 0.11190(4) 0.0342(3) Uani 1 1 d . . . . .
C64 C 0.68818(13) 0.36213(10) 0.07238(4) 0.0400(3) Uani 1 1 d . . . . .
H64 H 0.663626 0.294434 0.070662 0.048 Uiso 1 1 calc R U . . .
C65 C 0.71303(14) 0.42209(11) 0.03508(4) 0.0405(3) Uani 1 1 d . . . . .
C66 C 0.74989(13) 0.52068(10) 0.03833(4) 0.0397(3) Uani 1 1 d . . . . .
H66 H 0.766729 0.562862 0.013442 0.048 Uiso 1 1 calc R U . . .
C67 C 0.67276(13) 0.33302(10) 0.15322(4) 0.0395(3) Uani 1 1 d . . . . .
C68 C 0.80112(18) 0.30847(19) 0.17615(6) 0.0774(6) Uani 1 1 d . . . . .
H68A H 0.866211 0.268202 0.158590 0.116 Uiso 1 1 calc R U . . .
H68B H 0.785602 0.267878 0.202739 0.116 Uiso 1 1 calc R U . . .
H68C H 0.833757 0.373586 0.181823 0.116 Uiso 1 1 calc R U . . .
C69 C 0.6208(3) 0.23195(14) 0.14631(6) 0.0837(7) Uani 1 1 d . . . . .
H69A H 0.540025 0.246739 0.130802 0.125 Uiso 1 1 calc R U . . .
H69B H 0.602285 0.195136 0.173523 0.125 Uiso 1 1 calc R U . . .
H69C H 0.686391 0.188465 0.130117 0.125 Uiso 1 1 calc R U . . .
C70 C 0.57401(17) 0.39555(13) 0.18110(6) 0.0590(4) Uani 1 1 d . . . . .
H70A H 0.607324 0.460674 0.186391 0.089 Uiso 1 1 calc R U . . .
H70B H 0.560385 0.355038 0.207829 0.089 Uiso 1 1 calc R U . . .
H70C H 0.490639 0.411279 0.167053 0.089 Uiso 1 1 calc R U . . .
C71 C 0.7166(7) 0.3733(5) -0.0062(3) 0.0461(7) Uani 0.601(15) 1 d D U P D 1
C72 C 0.8366(6) 0.2916(4) -0.0101(2) 0.0578(12) Uani 0.601(15) 1 d D U P D 1
H72A H 0.835827 0.259311 -0.036741 0.087 Uiso 0.601(15) 1 calc R U P D 1
H72B H 0.834105 0.238106 0.013282 0.087 Uiso 0.601(15) 1 calc R U P D 1
H72C H 0.916686 0.325157 -0.009285 0.087 Uiso 0.601(15) 1 calc R U P D 1
C73 C 0.5927(8) 0.3213(8) -0.0088(3) 0.0672(18) Uani 0.601(15) 1 d D U P D 1
H73A H 0.515792 0.373525 -0.006985 0.101 Uiso 0.601(15) 1 calc R U P D 1
H73B H 0.588094 0.267842 0.014565 0.101 Uiso 0.601(15) 1 calc R U P D 1
H73C H 0.594532 0.288889 -0.035470 0.101 Uiso 0.601(15) 1 calc R U P D 1
C74 C 0.7215(11) 0.4541(4) -0.04362(15) 0.0698(16) Uani 0.601(15) 1 d D U P D 1
H74A H 0.715209 0.420558 -0.069712 0.105 Uiso 0.601(15) 1 calc R U P D 1
H74B H 0.804441 0.484319 -0.044227 0.105 Uiso 0.601(15) 1 calc R U P D 1
H74C H 0.648184 0.509198 -0.040881 0.105 Uiso 0.601(15) 1 calc R U P D 1
C71B C 0.6976(10) 0.3783(9) -0.0093(4) 0.0461(7) Uani 0.399(15) 1 d D U P D 2
C72B C 0.8350(9) 0.3275(12) -0.0204(4) 0.078(2) Uani 0.399(15) 1 d D U P D 2
H72D H 0.833141 0.290352 -0.045835 0.117 Uiso 0.399(15) 1 calc R U P D 2
H72E H 0.865792 0.278165 0.002855 0.117 Uiso 0.399(15) 1 calc R U P D 2
H72F H 0.894410 0.381097 -0.025347 0.117 Uiso 0.399(15) 1 calc R U P D 2
C73B C 0.6009(12) 0.2977(8) -0.0089(5) 0.0539(18) Uani 0.399(15) 1 d D U P D 2
H73D H 0.515933 0.326354 0.003148 0.081 Uiso 0.399(15) 1 calc R U P D 2
H73E H 0.634467 0.234734 0.008016 0.081 Uiso 0.399(15) 1 calc R U P D 2
H73F H 0.590147 0.280357 -0.037743 0.081 Uiso 0.399(15) 1 calc R U P D 2
C74B C 0.6551(11) 0.4644(6) -0.0434(2) 0.0563(17) Uani 0.399(15) 1 d D U P D 2
H74D H 0.654462 0.434038 -0.070442 0.084 Uiso 0.399(15) 1 calc R U P D 2
H74E H 0.716716 0.516654 -0.045361 0.084 Uiso 0.399(15) 1 calc R U P D 2
H74F H 0.566952 0.497381 -0.036028 0.084 Uiso 0.399(15) 1 calc R U P D 2
C75 C 0.7268(4) 0.9474(4) 0.04531(14) 0.0330(6) Uani 0.482(3) 1 d D U P E 1
C76 C 0.7043(3) 1.0276(2) 0.07855(10) 0.0480(8) Uani 0.482(3) 1 d D U P E 1
H76A H 0.659687 1.093048 0.066028 0.072 Uiso 0.482(3) 1 calc R U P E 1
H76B H 0.788854 1.040017 0.088747 0.072 Uiso 0.482(3) 1 calc R U P E 1
H76C H 0.649905 1.001058 0.102075 0.072 Uiso 0.482(3) 1 calc R U P E 1
C77 C 0.5939(3) 0.9361(2) 0.02840(10) 0.0470(8) Uani 0.482(3) 1 d D U P E 1
H77A H 0.553999 1.003979 0.016673 0.070 Uiso 0.482(3) 1 calc R U P E 1
H77B H 0.536716 0.909944 0.051261 0.070 Uiso 0.482(3) 1 calc R U P E 1
H77C H 0.605408 0.886983 0.006383 0.070 Uiso 0.482(3) 1 calc R U P E 1
C78 C 0.8149(4) 0.9880(3) 0.00940(12) 0.0473(9) Uani 0.482(3) 1 d D U P E 1
H78A H 0.835554 0.934622 -0.010732 0.071 Uiso 0.482(3) 1 calc R U P E 1
H78B H 0.896164 1.004388 0.020628 0.071 Uiso 0.482(3) 1 calc R U P E 1
H78C H 0.769369 1.050912 -0.004762 0.071 Uiso 0.482(3) 1 calc R U P E 1
C75B C 0.7616(4) 0.9595(3) 0.05309(12) 0.0330(6) Uani 0.518(3) 1 d D U P E 2
C76B C 0.8340(3) 1.05051(18) 0.06333(9) 0.0436(7) Uani 0.518(3) 1 d D U P E 2
H76D H 0.922690 1.042550 0.050375 0.065 Uiso 0.518(3) 1 calc R U P E 2
H76E H 0.839177 1.050790 0.093842 0.065 Uiso 0.518(3) 1 calc R U P E 2
H76F H 0.786280 1.116245 0.052299 0.065 Uiso 0.518(3) 1 calc R U P E 2
C77B C 0.6219(3) 0.9787(2) 0.07124(10) 0.0466(7) Uani 0.518(3) 1 d D U P E 2
H77D H 0.580895 1.046667 0.059961 0.070 Uiso 0.518(3) 1 calc R U P E 2
H77E H 0.623245 0.977658 0.101902 0.070 Uiso 0.518(3) 1 calc R U P E 2
H77F H 0.571733 0.924077 0.063542 0.070 Uiso 0.518(3) 1 calc R U P E 2
C78B C 0.7594(5) 0.9593(3) 0.00523(10) 0.0511(9) Uani 0.518(3) 1 d D U P E 2
H78D H 0.721027 1.027684 -0.006502 0.077 Uiso 0.518(3) 1 calc R U P E 2
H78E H 0.706693 0.905882 -0.002050 0.077 Uiso 0.518(3) 1 calc R U P E 2
H78F H 0.849129 0.944247 -0.006368 0.077 Uiso 0.518(3) 1 calc R U P E 2
C79 C 1.4015(7) 0.7765(4) 0.18051(17) 0.0433(9) Uani 0.531(5) 1 d D U P F 1
C80 C 1.3844(3) 0.8938(2) 0.16848(16) 0.0616(12) Uani 0.531(5) 1 d D U P F 1
H80A H 1.378991 0.906098 0.137933 0.092 Uiso 0.531(5) 1 calc R U P F 1
H80B H 1.459506 0.924597 0.177665 0.092 Uiso 0.531(5) 1 calc R U P F 1
H80C H 1.303696 0.925793 0.182136 0.092 Uiso 0.531(5) 1 calc R U P F 1
C81 C 1.5295(6) 0.7294(4) 0.1595(2) 0.0584(12) Uani 0.531(5) 1 d D U P F 1
H81A H 1.522493 0.737661 0.128883 0.088 Uiso 0.531(5) 1 calc R U P F 1
H81B H 1.545948 0.655269 0.168556 0.088 Uiso 0.531(5) 1 calc R U P F 1
H81C H 1.602046 0.765175 0.167443 0.088 Uiso 0.531(5) 1 calc R U P F 1
C82 C 1.4134(5) 0.7610(4) 0.22796(13) 0.0745(13) Uani 0.531(5) 1 d D U P F 1
H82A H 1.423876 0.686368 0.236578 0.112 Uiso 0.531(5) 1 calc R U P F 1
H82B H 1.334086 0.794613 0.241825 0.112 Uiso 0.531(5) 1 calc R U P F 1
H82C H 1.489854 0.791934 0.235990 0.112 Uiso 0.531(5) 1 calc R U P F 1
C79B C 1.4158(8) 0.7624(5) 0.19085(18) 0.0433(9) Uani 0.469(5) 1 d D U P F 2
C80B C 1.3713(4) 0.8718(3) 0.20387(17) 0.0614(13) Uani 0.469(5) 1 d D U P F 2
H80D H 1.325065 0.912850 0.180886 0.092 Uiso 0.469(5) 1 calc R U P F 2
H80E H 1.447922 0.904933 0.210236 0.092 Uiso 0.469(5) 1 calc R U P F 2
H80F H 1.312338 0.868145 0.228856 0.092 Uiso 0.469(5) 1 calc R U P F 2
C81B C 1.5097(9) 0.7676(7) 0.1528(2) 0.095(2) Uani 0.469(5) 1 d D U P F 2
H81D H 1.525611 0.699183 0.141380 0.143 Uiso 0.469(5) 1 calc R U P F 2
H81E H 1.592816 0.787943 0.161154 0.143 Uiso 0.469(5) 1 calc R U P F 2
H81F H 1.471496 0.819082 0.131399 0.143 Uiso 0.469(5) 1 calc R U P F 2
C82B C 1.4801(6) 0.7022(4) 0.22875(18) 0.0813(15) Uani 0.469(5) 1 d D U P F 2
H82D H 1.522594 0.634615 0.220646 0.122 Uiso 0.469(5) 1 calc R U P F 2
H82E H 1.413245 0.691536 0.251103 0.122 Uiso 0.469(5) 1 calc R U P F 2
H82F H 1.545762 0.741877 0.238882 0.122 Uiso 0.469(5) 1 calc R U P F 2
C83 C 1.20432(11) 0.43874(9) 0.17359(4) 0.0309(2) Uani 1 1 d . . . . .
C84 C 1.22823(12) 0.38601(10) 0.21262(4) 0.0342(3) Uani 1 1 d . . . . .
H84 H 1.238518 0.424615 0.236003 0.041 Uiso 1 1 calc R U . . .
C85 C 1.23742(12) 0.27771(10) 0.21813(4) 0.0353(3) Uani 1 1 d . . . . .
C86 C 1.21913(12) 0.22290(9) 0.18344(4) 0.0349(3) Uani 1 1 d . . . . .
H86 H 1.222656 0.149270 0.187025 0.042 Uiso 1 1 calc R U . . .
C87 C 1.19588(12) 0.27252(9) 0.14370(4) 0.0312(2) Uani 1 1 d . . . . .
C88 C 1.19009(12) 0.38057(9) 0.13950(4) 0.0310(2) Uani 1 1 d . . . . .
H88 H 1.176039 0.415866 0.112624 0.037 Uiso 1 1 calc R U . . .
C89 C 1.2645(2) 0.2208(2) 0.26229(9) 0.0417(5) Uani 0.799(3) 1 d D U P G 1
C90 C 1.1642(2) 0.2641(3) 0.29548(7) 0.0787(9) Uani 0.799(3) 1 d D U P G 1
H90A H 1.174562 0.337154 0.298536 0.118 Uiso 0.799(3) 1 calc R U P G 1
H90B H 1.178513 0.223746 0.322436 0.118 Uiso 0.799(3) 1 calc R U P G 1
H90C H 1.075439 0.259170 0.286688 0.118 Uiso 0.799(3) 1 calc R U P G 1
C91 C 1.40069(19) 0.24077(18) 0.27473(6) 0.0486(5) Uani 0.799(3) 1 d D U P G 1
H91A H 1.467081 0.211808 0.254437 0.073 Uiso 0.799(3) 1 calc R U P G 1
H91B H 1.418211 0.207413 0.302805 0.073 Uiso 0.799(3) 1 calc R U P G 1
H91C H 1.403817 0.315880 0.274907 0.073 Uiso 0.799(3) 1 calc R U P G 1
C92 C 1.2614(3) 0.10478(19) 0.26338(8) 0.0802(9) Uani 0.799(3) 1 d D U P G 1
H92A H 1.176000 0.090482 0.254537 0.120 Uiso 0.799(3) 1 calc R U P G 1
H92B H 1.275583 0.073916 0.292026 0.120 Uiso 0.799(3) 1 calc R U P G 1
H92C H 1.330720 0.074534 0.244301 0.120 Uiso 0.799(3) 1 calc R U P G 1
C89B C 1.2886(10) 0.2237(9) 0.2561(4) 0.0417(5) Uani 0.201(3) 1 d D U P G 2
C90B C 1.1716(9) 0.1744(9) 0.2754(3) 0.069(2) Uani 0.201(3) 1 d D U P G 2
H90D H 1.095442 0.227484 0.276848 0.104 Uiso 0.201(3) 1 calc R U P G 2
H90E H 1.191341 0.144173 0.303797 0.104 Uiso 0.201(3) 1 calc R U P G 2
H90F H 1.152282 0.119597 0.258119 0.104 Uiso 0.201(3) 1 calc R U P G 2
C91B C 1.3321(11) 0.2971(8) 0.2860(3) 0.066(2) Uani 0.201(3) 1 d D U P G 2
H91D H 1.395169 0.339550 0.271257 0.099 Uiso 0.201(3) 1 calc R U P G 2
H91E H 1.373528 0.256474 0.309971 0.099 Uiso 0.201(3) 1 calc R U P G 2
H91F H 1.255775 0.342641 0.296025 0.099 Uiso 0.201(3) 1 calc R U P G 2
C92B C 1.4026(9) 0.1423(7) 0.2474(3) 0.066(2) Uani 0.201(3) 1 d D U P G 2
H92D H 1.371283 0.084941 0.234159 0.100 Uiso 0.201(3) 1 calc R U P G 2
H92E H 1.442963 0.115710 0.273848 0.100 Uiso 0.201(3) 1 calc R U P G 2
H92F H 1.467617 0.173427 0.228515 0.100 Uiso 0.201(3) 1 calc R U P G 2
C93 C 1.1831(7) 0.2075(7) 0.1060(4) 0.0380(4) Uani 0.440(9) 1 d D U P H 1
C94 C 1.3211(5) 0.1619(7) 0.09218(19) 0.0646(15) Uani 0.440(9) 1 d D U P H 1
H94A H 1.315445 0.111328 0.071360 0.097 Uiso 0.440(9) 1 calc R U P H 1
H94B H 1.366635 0.127131 0.116590 0.097 Uiso 0.440(9) 1 calc R U P H 1
H94C H 1.369757 0.217899 0.079724 0.097 Uiso 0.440(9) 1 calc R U P H 1
C95 C 1.1026(8) 0.1169(6) 0.1177(2) 0.0640(16) Uani 0.440(9) 1 d D U P H 1
H95A H 1.093521 0.079899 0.092623 0.096 Uiso 0.440(9) 1 calc R U P H 1
H95B H 1.015528 0.143943 0.128682 0.096 Uiso 0.440(9) 1 calc R U P H 1
H95C H 1.147122 0.069038 0.139092 0.096 Uiso 0.440(9) 1 calc R U P H 1
C96 C 1.1215(11) 0.2720(7) 0.0690(3) 0.079(2) Uani 0.440(9) 1 d D U P H 1
H96A H 1.178105 0.324704 0.058574 0.118 Uiso 0.440(9) 1 calc R U P H 1
H96B H 1.035513 0.306353 0.077921 0.118 Uiso 0.440(9) 1 calc R U P H 1
H96C H 1.110900 0.226704 0.046656 0.118 Uiso 0.440(9) 1 calc R U P H 1
C93B C 1.1884(6) 0.2141(5) 0.1042(3) 0.0380(4) Uani 0.560(9) 1 d D U P H 2
C94B C 1.3170(4) 0.2193(5) 0.07823(18) 0.0673(13) Uani 0.560(9) 1 d D U P H 2
H94D H 1.314292 0.182293 0.052810 0.101 Uiso 0.560(9) 1 calc R U P H 2
H94E H 1.390391 0.186739 0.094949 0.101 Uiso 0.560(9) 1 calc R U P H 2
H94F H 1.328754 0.292210 0.070344 0.101 Uiso 0.560(9) 1 calc R U P H 2
C95B C 1.1701(9) 0.1000(3) 0.11518(17) 0.0727(16) Uani 0.560(9) 1 d D U P H 2
H95D H 1.154095 0.067440 0.089608 0.109 Uiso 0.560(9) 1 calc R U P H 2
H95E H 1.095080 0.095586 0.135125 0.109 Uiso 0.560(9) 1 calc R U P H 2
H95F H 1.249358 0.063777 0.127890 0.109 Uiso 0.560(9) 1 calc R U P H 2
C96B C 1.0782(5) 0.2663(5) 0.0774(2) 0.0517(11) Uani 0.560(9) 1 d D U P H 2
H96D H 1.092428 0.338739 0.069617 0.078 Uiso 0.560(9) 1 calc R U P H 2
H96E H 0.994422 0.264515 0.093293 0.078 Uiso 0.560(9) 1 calc R U P H 2
H96F H 1.076374 0.229347 0.051890 0.078 Uiso 0.560(9) 1 calc R U P H 2
Li1 Li 0.5879(3) 0.2312(3) 0.39531(12) 0.0701(8) Uani 1 1 d . . . . .
Li2 Li 0.9613(4) 0.4355(3) 0.12667(16) 0.0961(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3742(14) . ?
N1 C12 1.3762(14) . ?
N1 Li1 1.877(3) . ?
N2 C60 1.3768(16) . ?
N2 C49 1.3842(16) . ?
N2 Li2 1.866(4) . ?
C1 C2 1.4058(15) . ?
C1 C6 1.4167(15) . ?
C2 C3 1.3818(16) . ?
C2 C13 1.4857(16) . ?
C3 C4 1.4173(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3892(16) . ?
C4 C27 1.5306(15) . ?
C5 C6 1.3992(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.4468(15) . ?
C7 C8 1.3934(15) . ?
C7 C12 1.4180(15) . ?
C8 C9 1.3904(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.4156(16) . ?
C9 C31 1.518(5) . ?
C9 C31B 1.585(15) . ?
C10 C11 1.3846(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.4032(15) . ?
C11 C35 1.4939(15) . ?
C13 C18 1.3941(16) . ?
C13 C14 1.3944(15) . ?
C14 C15 1.3969(16) . ?
C14 Li1 2.441(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.3911(16) . ?
C15 C19 1.529(4) . ?
C15 C19B 1.56(2) . ?
C16 C17 1.3994(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.3929(16) . ?
C17 C23 1.5319(16) . ?
C18 H18 0.9500 . ?
C19 C21 1.524(3) . ?
C19 C22 1.526(3) . ?
C19 C20 1.529(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19B C21B 1.520(9) . ?
C19B C22B 1.521(9) . ?
C19B C20B 1.525(9) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C24 1.524(2) . ?
C23 C25 1.529(2) . ?
C23 C26 1.5298(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.5277(19) . ?
C27 C29 1.5308(18) . ?
C27 C28 1.5364(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.518(4) . ?
C31 C32 1.523(4) . ?
C31 C33 1.533(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C34B 1.519(8) . ?
C31B C32B 1.522(9) . ?
C31B C33B 1.539(9) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C36 1.3942(16) . ?
C35 C40 1.3943(16) . ?
C36 C37 1.4004(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.3941(19) . ?
C37 C41B 1.504(12) . ?
C37 C41 1.562(8) . ?
C38 C39 1.3925(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.3961(16) . ?
C39 C45 1.5371(17) . ?
C40 Li1 2.419(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.517(5) . ?
C41 C44 1.527(5) . ?
C41 C43 1.530(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41B C42B 1.514(7) . ?
C41B C44B 1.529(8) . ?
C41B C43B 1.530(8) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C46 1.528(2) . ?
C45 C48 1.5293(19) . ?
C45 C47 1.531(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.400(2) . ?
C49 C54 1.4130(18) . ?
C50 C51 1.3909(17) . ?
C50 C61 1.4860(19) . ?
C51 C52 1.414(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(2) . ?
C52 C75B 1.512(5) . ?
C52 C75 1.605(5) . ?
C53 C54 1.3991(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.439(2) . ?
C55 C56 1.400(2) . ?
C55 C60 1.4205(16) . ?
C56 C57 1.383(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.4118(19) . ?
C57 C79 1.479(8) . ?
C57 C79B 1.618(9) . ?
C58 C59 1.3860(18) . ?
C58 H58 0.9500 . ?
C59 C60 1.3995(19) . ?
C59 C83 1.4854(16) . ?
C61 C62 1.3946(17) . ?
C61 C66 1.3949(19) . ?
C62 C63 1.3935(18) . ?
C62 Li2 2.416(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.3929(19) . ?
C63 C67 1.5366(17) . ?
C64 C65 1.4008(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(2) . ?
C65 C71 1.507(9) . ?
C65 C71B 1.592(14) . ?
C66 H66 0.9500 . ?
C67 C69 1.512(2) . ?
C67 C70 1.5193(19) . ?
C67 C68 1.530(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.522(5) . ?
C71 C74 1.529(5) . ?
C71 C72 1.533(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C71B C72B 1.522(7) . ?
C71B C73B 1.529(7) . ?
C71B C74B 1.536(7) . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75 C77 1.523(4) . ?
C75 C78 1.527(5) . ?
C75 C76 1.537(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C75B C77B 1.522(5) . ?
C75B C78B 1.531(4) . ?
C75B C76B 1.535(4) . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79 C82 1.523(5) . ?
C79 C81 1.530(5) . ?
C79 C80 1.531(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C79B C81B 1.517(6) . ?
C79B C82B 1.522(6) . ?
C79B C80B 1.523(6) . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83 C84 1.3922(18) . ?
C83 C88 1.3981(17) . ?
C84 C85 1.3951(18) . ?
C84 H84 0.9500 . ?
C85 C86 1.3970(18) . ?
C85 C89B 1.442(14) . ?
C85 C89 1.562(3) . ?
C86 C87 1.3957(17) . ?
C86 H86 0.9500 . ?
C87 C88 1.3925(16) . ?
C87 C93B 1.535(10) . ?
C87 C93 1.545(12) . ?
C88 Li2 2.420(5) . ?
C88 H88 0.9500 . ?
C89 C92 1.508(3) . ?
C89 C91 1.533(3) . ?
C89 C90 1.533(3) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C89B C92B 1.511(9) . ?
C89B C90B 1.513(9) . ?
C89B C91B 1.522(9) . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C91B H91D 0.9800 . ?
C91B H91E 0.9800 . ?
C91B H91F 0.9800 . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?
C93 C96 1.513(7) . ?
C93 C94 1.528(7) . ?
C93 C95 1.531(6) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C93B C96B 1.515(5) . ?
C93B C95B 1.527(5) . ?
C93B C94B 1.531(5) . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C12 105.27(9) . . ?
C1 N1 Li1 128.48(13) . . ?
C12 N1 Li1 126.21(13) . . ?
C60 N2 C49 106.29(10) . . ?
C60 N2 Li2 127.23(17) . . ?
C49 N2 Li2 126.42(17) . . ?
N1 C1 C2 126.78(10) . . ?
N1 C1 C6 112.28(9) . . ?
C2 C1 C6 120.93(10) . . ?
C3 C2 C1 117.34(10) . . ?
C3 C2 C13 124.11(10) . . ?
C1 C2 C13 118.55(10) . . ?
C2 C3 C4 123.15(10) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 118.50(10) . . ?
C5 C4 C27 122.94(10) . . ?
C3 C4 C27 118.55(10) . . ?
C4 C5 C6 120.16(10) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.88(10) . . ?
C5 C6 C7 134.90(10) . . ?
C1 C6 C7 105.16(9) . . ?
C8 C7 C12 119.79(10) . . ?
C8 C7 C6 135.08(10) . . ?
C12 C7 C6 105.07(9) . . ?
C9 C8 C7 120.62(10) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.21(10) . . ?
C8 C9 C31 119.51(14) . . ?
C10 C9 C31 122.26(14) . . ?
C8 C9 C31B 121.0(3) . . ?
C10 C9 C31B 120.7(3) . . ?
C11 C10 C9 123.01(10) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 117.59(10) . . ?
C10 C11 C35 125.34(10) . . ?
C12 C11 C35 117.07(10) . . ?
N1 C12 C11 126.92(10) . . ?
N1 C12 C7 112.21(9) . . ?
C11 C12 C7 120.75(10) . . ?
C18 C13 C14 118.68(10) . . ?
C18 C13 C2 122.37(10) . . ?
C14 C13 C2 118.88(10) . . ?
C13 C14 C15 121.95(11) . . ?
C13 C14 Li1 96.32(11) . . ?
C15 C14 Li1 95.48(11) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
Li1 C14 H14 77.8 . . ?
C16 C15 C14 117.46(10) . . ?
C16 C15 C19 122.55(14) . . ?
C14 C15 C19 119.98(14) . . ?
C16 C15 C19B 124.3(5) . . ?
C14 C15 C19B 117.6(5) . . ?
C15 C16 C17 122.46(11) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 118.12(10) . . ?
C18 C17 C23 122.49(10) . . ?
C16 C17 C23 119.33(10) . . ?
C17 C18 C13 121.29(10) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C21 C19 C22 109.2(3) . . ?
C21 C19 C15 113.2(2) . . ?
C22 C19 C15 107.8(2) . . ?
C21 C19 C20 107.6(2) . . ?
C22 C19 C20 108.4(2) . . ?
C15 C19 C20 110.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21B C19B C22B 108.9(11) . . ?
C21B C19B C20B 109.6(11) . . ?
C22B C19B C20B 108.7(10) . . ?
C21B C19B C15 107.3(12) . . ?
C22B C19B C15 109.0(11) . . ?
C20B C19B C15 113.3(11) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24 C23 C25 110.05(14) . . ?
C24 C23 C26 107.95(12) . . ?
C25 C23 C26 107.92(12) . . ?
C24 C23 C17 108.62(11) . . ?
C25 C23 C17 109.79(11) . . ?
C26 C23 C17 112.47(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C4 112.09(10) . . ?
C30 C27 C29 108.28(11) . . ?
C4 C27 C29 109.32(10) . . ?
C30 C27 C28 108.50(11) . . ?
C4 C27 C28 109.29(10) . . ?
C29 C27 C28 109.31(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C9 112.7(2) . . ?
C34 C31 C32 108.6(3) . . ?
C9 C31 C32 109.4(2) . . ?
C34 C31 C33 107.2(3) . . ?
C9 C31 C33 110.1(2) . . ?
C32 C31 C33 108.9(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34B C31B C32B 109.0(8) . . ?
C34B C31B C33B 108.4(8) . . ?
C32B C31B C33B 108.0(8) . . ?
C34B C31B C9 109.8(7) . . ?
C32B C31B C9 112.6(7) . . ?
C33B C31B C9 108.9(7) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36 C35 C40 118.57(10) . . ?
C36 C35 C11 122.71(10) . . ?
C40 C35 C11 118.56(10) . . ?
C35 C36 C37 121.27(11) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 118.06(11) . . ?
C38 C37 C41B 119.9(3) . . ?
C36 C37 C41B 121.9(3) . . ?
C38 C37 C41 120.6(2) . . ?
C36 C37 C41 121.3(2) . . ?
C39 C38 C37 122.49(11) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 117.56(11) . . ?
C38 C39 C45 123.36(11) . . ?
C40 C39 C45 119.07(11) . . ?
C35 C40 C39 122.01(11) . . ?
C35 C40 Li1 92.21(11) . . ?
C39 C40 Li1 92.26(11) . . ?
C35 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
Li1 C40 H40 85.4 . . ?
C42 C41 C44 110.8(4) . . ?
C42 C41 C43 107.2(4) . . ?
C44 C41 C43 107.7(4) . . ?
C42 C41 C37 112.9(4) . . ?
C44 C41 C37 108.0(4) . . ?
C43 C41 C37 110.1(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C41B C42B 108.4(6) . . ?
C37 C41B C44B 109.0(6) . . ?
C42B C41B C44B 109.7(7) . . ?
C37 C41B C43B 113.8(6) . . ?
C42B C41B C43B 108.9(7) . . ?
C44B C41B C43B 107.0(7) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C46 C45 C48 109.03(13) . . ?
C46 C45 C47 108.86(13) . . ?
C48 C45 C47 107.83(12) . . ?
C46 C45 C39 109.46(11) . . ?
C48 C45 C39 109.01(10) . . ?
C47 C45 C39 112.58(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 C50 127.38(11) . . ?
N2 C49 C54 111.15(12) . . ?
C50 C49 C54 121.39(11) . . ?
C51 C50 C49 117.09(13) . . ?
C51 C50 C61 124.78(13) . . ?
C49 C50 C61 118.14(11) . . ?
C50 C51 C52 122.84(15) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C53 C52 C51 118.68(12) . . ?
C53 C52 C75B 111.93(18) . . ?
C51 C52 C75B 129.38(19) . . ?
C53 C52 C75 129.81(18) . . ?
C51 C52 C75 111.51(19) . . ?
C52 C53 C54 120.38(14) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 119.56(14) . . ?
C53 C54 C55 134.65(13) . . ?
C49 C54 C55 105.77(11) . . ?
C56 C55 C60 119.61(13) . . ?
C56 C55 C54 134.62(12) . . ?
C60 C55 C54 105.76(11) . . ?
C57 C56 C55 120.29(12) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 118.47(12) . . ?
C56 C57 C79 115.7(2) . . ?
C58 C57 C79 125.4(2) . . ?
C56 C57 C79B 127.8(2) . . ?
C58 C57 C79B 113.8(2) . . ?
C59 C58 C57 123.50(14) . . ?
C59 C58 H58 118.2 . . ?
C57 C58 H58 118.2 . . ?
C58 C59 C60 116.90(11) . . ?
C58 C59 C83 122.60(12) . . ?
C60 C59 C83 120.43(11) . . ?
N2 C60 C59 127.80(11) . . ?
N2 C60 C55 111.02(11) . . ?
C59 C60 C55 121.18(12) . . ?
C62 C61 C66 118.55(12) . . ?
C62 C61 C50 118.69(12) . . ?
C66 C61 C50 122.62(11) . . ?
C63 C62 C61 121.96(12) . . ?
C63 C62 Li2 94.30(13) . . ?
C61 C62 Li2 94.93(14) . . ?
C63 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
Li2 C62 H62 80.4 . . ?
C64 C63 C62 117.52(11) . . ?
C64 C63 C67 123.46(12) . . ?
C62 C63 C67 119.01(12) . . ?
C63 C64 C65 122.57(13) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 H64 118.7 . . ?
C66 C65 C64 117.75(12) . . ?
C66 C65 C71 122.4(3) . . ?
C64 C65 C71 119.3(3) . . ?
C66 C65 C71B 121.7(4) . . ?
C64 C65 C71B 120.5(4) . . ?
C65 C66 C61 121.63(12) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
C69 C67 C70 108.53(14) . . ?
C69 C67 C68 108.83(16) . . ?
C70 C67 C68 108.29(14) . . ?
C69 C67 C63 112.57(13) . . ?
C70 C67 C63 109.59(11) . . ?
C68 C67 C63 108.94(11) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C65 C71 C73 109.0(6) . . ?
C65 C71 C74 111.9(5) . . ?
C73 C71 C74 107.8(5) . . ?
C65 C71 C72 110.7(5) . . ?
C73 C71 C72 109.2(6) . . ?
C74 C71 C72 108.2(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72B C71B C73B 109.4(9) . . ?
C72B C71B C74B 109.7(7) . . ?
C73B C71B C74B 106.8(7) . . ?
C72B C71B C65 103.4(8) . . ?
C73B C71B C65 114.6(9) . . ?
C74B C71B C65 112.9(8) . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71B C73B H73D 109.5 . . ?
C71B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C71B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71B C74B H74D 109.5 . . ?
C71B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C71B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C77 C75 C78 108.9(3) . . ?
C77 C75 C76 107.5(3) . . ?
C78 C75 C76 109.1(3) . . ?
C77 C75 C52 120.6(3) . . ?
C78 C75 C52 106.1(3) . . ?
C76 C75 C52 104.1(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C52 C75B C77B 105.8(3) . . ?
C52 C75B C78B 105.6(3) . . ?
C77B C75B C78B 109.4(3) . . ?
C52 C75B C76B 120.0(3) . . ?
C77B C75B C76B 107.7(3) . . ?
C78B C75B C76B 108.0(3) . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C75B C77B H77D 109.5 . . ?
C75B C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
C75B C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C75B C78B H78D 109.5 . . ?
C75B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C75B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C57 C79 C82 104.3(4) . . ?
C57 C79 C81 110.1(4) . . ?
C82 C79 C81 108.7(5) . . ?
C57 C79 C80 117.5(4) . . ?
C82 C79 C80 107.7(4) . . ?
C81 C79 C80 108.2(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81B C79B C82B 112.2(6) . . ?
C81B C79B C80B 109.6(6) . . ?
C82B C79B C80B 106.3(4) . . ?
C81B C79B C57 101.8(5) . . ?
C82B C79B C57 118.0(5) . . ?
C80B C79B C57 108.8(5) . . ?
C79B C80B H80D 109.5 . . ?
C79B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C79B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C79B C81B H81D 109.5 . . ?
C79B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C79B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C79B C82B H82D 109.5 . . ?
C79B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C79B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C84 C83 C88 118.45(11) . . ?
C84 C83 C59 122.43(11) . . ?
C88 C83 C59 119.08(11) . . ?
C83 C84 C85 121.44(11) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C84 C85 C86 118.15(12) . . ?
C84 C85 C89B 120.3(4) . . ?
C86 C85 C89B 120.6(4) . . ?
C84 C85 C89 120.24(14) . . ?
C86 C85 C89 121.60(14) . . ?
C87 C86 C85 122.31(11) . . ?
C87 C86 H86 118.8 . . ?
C85 C86 H86 118.8 . . ?
C88 C87 C86 117.52(11) . . ?
C88 C87 C93B 118.7(3) . . ?
C86 C87 C93B 123.5(3) . . ?
C88 C87 C93 122.4(3) . . ?
C86 C87 C93 120.0(3) . . ?
C87 C88 C83 122.09(11) . . ?
C87 C88 Li2 102.86(13) . . ?
C83 C88 Li2 99.40(14) . . ?
C87 C88 H88 119.0 . . ?
C83 C88 H88 119.0 . . ?
Li2 C88 H88 66.5 . . ?
C92 C89 C91 108.3(2) . . ?
C92 C89 C90 108.2(2) . . ?
C91 C89 C90 107.8(2) . . ?
C92 C89 C85 113.3(2) . . ?
C91 C89 C85 108.36(16) . . ?
C90 C89 C85 110.8(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C85 C89B C92B 112.4(8) . . ?
C85 C89B C90B 102.5(8) . . ?
C92B C89B C90B 111.2(9) . . ?
C85 C89B C91B 112.6(8) . . ?
C92B C89B C91B 108.3(9) . . ?
C90B C89B C91B 109.8(9) . . ?
C89B C90B H90D 109.5 . . ?
C89B C90B H90E 109.5 . . ?
H90D C90B H90E 109.5 . . ?
C89B C90B H90F 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C89B C91B H91D 109.5 . . ?
C89B C91B H91E 109.5 . . ?
H91D C91B H91E 109.5 . . ?
C89B C91B H91F 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C89B C92B H92D 109.5 . . ?
C89B C92B H92E 109.5 . . ?
H92D C92B H92E 109.5 . . ?
C89B C92B H92F 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 109.5 . . ?
C96 C93 C94 108.3(7) . . ?
C96 C93 C95 108.1(7) . . ?
C94 C93 C95 107.9(6) . . ?
C96 C93 C87 112.6(7) . . ?
C94 C93 C87 107.6(6) . . ?
C95 C93 C87 112.2(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C96B C93B C95B 110.1(6) . . ?
C96B C93B C94B 107.7(5) . . ?
C95B C93B C94B 108.7(5) . . ?
C96B C93B C87 110.5(5) . . ?
C95B C93B C87 111.6(5) . . ?
C94B C93B C87 108.2(5) . . ?
C93B C94B H94D 109.5 . . ?
C93B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C93B C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C93B C95B H95D 109.5 . . ?
C93B C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C93B C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C93B C96B H96D 109.5 . . ?
C93B C96B H96E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
C93B C96B H96F 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
N1 Li1 C40 88.77(13) . . ?
N1 Li1 C14 87.91(13) . . ?
C40 Li1 C14 176.67(16) . . ?
N2 Li2 C62 88.81(17) . . ?
N2 Li2 C88 88.98(17) . . ?
C62 Li2 C88 177.8(2) . . ?

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
C12 N1 C1 C2 -179.14(11) . . . . ?
Li1 N1 C1 C2 -1.4(2) . . . . ?
C12 N1 C1 C6 1.08(12) . . . . ?
Li1 N1 C1 C6 178.81(16) . . . . ?
N1 C1 C2 C3 179.12(11) . . . . ?
C6 C1 C2 C3 -1.11(16) . . . . ?
N1 C1 C2 C13 0.20(17) . . . . ?
C6 C1 C2 C13 179.96(10) . . . . ?
C1 C2 C3 C4 -0.51(17) . . . . ?
C13 C2 C3 C4 178.35(11) . . . . ?
C2 C3 C4 C5 1.51(17) . . . . ?
C2 C3 C4 C27 -176.90(11) . . . . ?
C3 C4 C5 C6 -0.87(16) . . . . ?
C27 C4 C5 C6 177.47(10) . . . . ?
C4 C5 C6 C1 -0.69(16) . . . . ?
C4 C5 C6 C7 -177.58(12) . . . . ?
N1 C1 C6 C5 -178.48(10) . . . . ?
C2 C1 C6 C5 1.73(16) . . . . ?
N1 C1 C6 C7 -0.76(12) . . . . ?
C2 C1 C6 C7 179.45(10) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C1 C6 C7 C8 -176.82(12) . . . . ?
C5 C6 C7 C12 177.33(12) . . . . ?
C1 C6 C7 C12 0.12(12) . . . . ?
C12 C7 C8 C9 -1.33(17) . . . . ?
C6 C7 C8 C9 175.26(12) . . . . ?
C7 C8 C9 C10 -0.37(17) . . . . ?
C7 C8 C9 C31 -178.68(16) . . . . ?
C7 C8 C9 C31B 176.1(4) . . . . ?
C8 C9 C10 C11 1.84(17) . . . . ?
C31 C9 C10 C11 -179.89(17) . . . . ?
C31B C9 C10 C11 -174.6(4) . . . . ?
C9 C10 C11 C12 -1.49(17) . . . . ?
C9 C10 C11 C35 179.13(11) . . . . ?
C1 N1 C12 C11 175.10(11) . . . . ?
Li1 N1 C12 C11 -2.7(2) . . . . ?
C1 N1 C12 C7 -1.00(12) . . . . ?
Li1 N1 C12 C7 -178.79(16) . . . . ?
C10 C11 C12 N1 -176.09(11) . . . . ?
C35 C11 C12 N1 3.34(17) . . . . ?
C10 C11 C12 C7 -0.29(16) . . . . ?
C35 C11 C12 C7 179.14(10) . . . . ?
C8 C7 C12 N1 178.06(10) . . . . ?
C6 C7 C12 N1 0.55(12) . . . . ?
C8 C7 C12 C11 1.69(16) . . . . ?
C6 C7 C12 C11 -175.82(10) . . . . ?
C3 C2 C13 C18 57.72(16) . . . . ?
C1 C2 C13 C18 -123.43(12) . . . . ?
C3 C2 C13 C14 -125.42(12) . . . . ?
C1 C2 C13 C14 53.43(15) . . . . ?
C18 C13 C14 C15 1.89(17) . . . . ?
C2 C13 C14 C15 -175.08(10) . . . . ?
C18 C13 C14 Li1 102.40(13) . . . . ?
C2 C13 C14 Li1 -74.58(13) . . . . ?
C13 C14 C15 C16 -1.21(17) . . . . ?
Li1 C14 C15 C16 -102.17(13) . . . . ?
C13 C14 C15 C19 -179.83(15) . . . . ?
Li1 C14 C15 C19 79.21(17) . . . . ?
C13 C14 C15 C19B -172.6(6) . . . . ?
Li1 C14 C15 C19B 86.4(6) . . . . ?
C14 C15 C16 C17 -0.70(17) . . . . ?
C19 C15 C16 C17 177.89(15) . . . . ?
C19B C15 C16 C17 170.0(6) . . . . ?
C15 C16 C17 C18 1.83(17) . . . . ?
C15 C16 C17 C23 179.00(11) . . . . ?
C16 C17 C18 C13 -1.10(16) . . . . ?
C23 C17 C18 C13 -178.17(11) . . . . ?
C14 C13 C18 C17 -0.70(17) . . . . ?
C2 C13 C18 C17 176.17(10) . . . . ?
C16 C15 C19 C21 14.5(3) . . . . ?
C14 C15 C19 C21 -167.0(2) . . . . ?
C16 C15 C19 C22 -106.4(3) . . . . ?
C14 C15 C19 C22 72.1(3) . . . . ?
C16 C15 C19 C20 135.3(2) . . . . ?
C14 C15 C19 C20 -46.2(3) . . . . ?
C16 C15 C19B C21B 45.1(12) . . . . ?
C14 C15 C19B C21B -144.2(8) . . . . ?
C16 C15 C19B C22B -72.7(12) . . . . ?
C14 C15 C19B C22B 98.0(9) . . . . ?
C16 C15 C19B C20B 166.2(8) . . . . ?
C14 C15 C19B C20B -23.1(12) . . . . ?
C18 C17 C23 C24 107.77(14) . . . . ?
C16 C17 C23 C24 -69.27(15) . . . . ?
C18 C17 C23 C25 -131.85(13) . . . . ?
C16 C17 C23 C25 51.11(16) . . . . ?
C18 C17 C23 C26 -11.66(17) . . . . ?
C16 C17 C23 C26 171.30(12) . . . . ?
C5 C4 C27 C30 2.27(16) . . . . ?
C3 C4 C27 C30 -179.40(11) . . . . ?
C5 C4 C27 C29 122.34(12) . . . . ?
C3 C4 C27 C29 -59.32(14) . . . . ?
C5 C4 C27 C28 -118.06(13) . . . . ?
C3 C4 C27 C28 60.28(14) . . . . ?
C8 C9 C31 C34 -173.1(2) . . . . ?
C10 C9 C31 C34 8.7(3) . . . . ?
C8 C9 C31 C32 66.1(2) . . . . ?
C10 C9 C31 C32 -112.2(2) . . . . ?
C8 C9 C31 C33 -53.5(3) . . . . ?
C10 C9 C31 C33 128.28(19) . . . . ?
C8 C9 C31B C34B 135.0(5) . . . . ?
C10 C9 C31B C34B -48.7(7) . . . . ?
C8 C9 C31B C32B 13.3(8) . . . . ?
C10 C9 C31B C32B -170.4(5) . . . . ?
C8 C9 C31B C33B -106.5(5) . . . . ?
C10 C9 C31B C33B 69.9(6) . . . . ?
C10 C11 C35 C36 59.52(17) . . . . ?
C12 C11 C35 C36 -119.86(13) . . . . ?
C10 C11 C35 C40 -125.25(13) . . . . ?
C12 C11 C35 C40 55.37(15) . . . . ?
C40 C35 C36 C37 -0.94(18) . . . . ?
C11 C35 C36 C37 174.29(11) . . . . ?
C35 C36 C37 C38 -0.67(19) . . . . ?
C35 C36 C37 C41B -176.7(3) . . . . ?
C35 C36 C37 C41 -179.7(2) . . . . ?
C36 C37 C38 C39 1.2(2) . . . . ?
C41B C37 C38 C39 177.4(3) . . . . ?
C41 C37 C38 C39 -179.8(2) . . . . ?
C37 C38 C39 C40 -0.13(19) . . . . ?
C37 C38 C39 C45 -179.22(12) . . . . ?
C36 C35 C40 C39 2.11(18) . . . . ?
C11 C35 C40 C39 -173.33(11) . . . . ?
C36 C35 C40 Li1 96.15(13) . . . . ?
C11 C35 C40 Li1 -79.28(13) . . . . ?
C38 C39 C40 C35 -1.57(18) . . . . ?
C45 C39 C40 C35 177.56(11) . . . . ?
C38 C39 C40 Li1 -95.59(14) . . . . ?
C45 C39 C40 Li1 83.54(14) . . . . ?
C38 C37 C41 C42 167.0(3) . . . . ?
C36 C37 C41 C42 -14.0(4) . . . . ?
C38 C37 C41 C44 -70.1(4) . . . . ?
C36 C37 C41 C44 108.8(3) . . . . ?
C38 C37 C41 C43 47.2(4) . . . . ?
C36 C37 C41 C43 -133.8(3) . . . . ?
C38 C37 C41B C42B 116.0(5) . . . . ?
C36 C37 C41B C42B -68.0(6) . . . . ?
C38 C37 C41B C44B -124.6(4) . . . . ?
C36 C37 C41B C44B 51.4(6) . . . . ?
C38 C37 C41B C43B -5.3(7) . . . . ?
C36 C37 C41B C43B 170.7(4) . . . . ?
C38 C39 C45 C46 -121.17(15) . . . . ?
C40 C39 C45 C46 59.75(16) . . . . ?
C38 C39 C45 C48 119.65(14) . . . . ?
C40 C39 C45 C48 -59.43(16) . . . . ?
C38 C39 C45 C47 0.03(19) . . . . ?
C40 C39 C45 C47 -179.04(13) . . . . ?
C60 N2 C49 C50 176.69(12) . . . . ?
Li2 N2 C49 C50 -0.6(3) . . . . ?
C60 N2 C49 C54 -0.30(14) . . . . ?
Li2 N2 C49 C54 -177.6(2) . . . . ?
N2 C49 C50 C51 -178.42(12) . . . . ?
C54 C49 C50 C51 -1.71(18) . . . . ?
N2 C49 C50 C61 1.30(19) . . . . ?
C54 C49 C50 C61 178.02(11) . . . . ?
C49 C50 C51 C52 -0.57(19) . . . . ?
C61 C50 C51 C52 179.73(12) . . . . ?
C50 C51 C52 C53 2.5(2) . . . . ?
C50 C51 C52 C75B -176.1(2) . . . . ?
C50 C51 C52 C75 -177.8(2) . . . . ?
C51 C52 C53 C54 -2.09(19) . . . . ?
C75B C52 C53 C54 176.74(19) . . . . ?
C75 C52 C53 C54 178.3(2) . . . . ?
C52 C53 C54 C49 -0.09(19) . . . . ?
C52 C53 C54 C55 178.29(14) . . . . ?
N2 C49 C54 C53 179.27(11) . . . . ?
C50 C49 C54 C53 2.06(18) . . . . ?
N2 C49 C54 C55 0.47(14) . . . . ?
C50 C49 C54 C55 -176.73(11) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C49 C54 C55 C56 178.02(14) . . . . ?
C53 C54 C55 C60 -178.97(14) . . . . ?
C49 C54 C55 C60 -0.44(13) . . . . ?
C60 C55 C56 C57 -1.42(19) . . . . ?
C54 C55 C56 C57 -179.71(14) . . . . ?
C55 C56 C57 C58 -0.4(2) . . . . ?
C55 C56 C57 C79 172.2(3) . . . . ?
C55 C56 C57 C79B 179.6(3) . . . . ?
C56 C57 C58 C59 2.4(2) . . . . ?
C79 C57 C58 C59 -169.4(3) . . . . ?
C79B C57 C58 C59 -177.6(3) . . . . ?
C57 C58 C59 C60 -2.4(2) . . . . ?
C57 C58 C59 C83 174.63(12) . . . . ?
C49 N2 C60 C59 -179.89(12) . . . . ?
Li2 N2 C60 C59 -2.6(3) . . . . ?
C49 N2 C60 C55 0.01(14) . . . . ?
Li2 N2 C60 C55 177.3(2) . . . . ?
C58 C59 C60 N2 -179.71(12) . . . . ?
C83 C59 C60 N2 3.2(2) . . . . ?
C58 C59 C60 C55 0.40(18) . . . . ?
C83 C59 C60 C55 -176.65(11) . . . . ?
C56 C55 C60 N2 -178.46(11) . . . . ?
C54 C55 C60 N2 0.28(14) . . . . ?
C56 C55 C60 C59 1.44(19) . . . . ?
C54 C55 C60 C59 -179.82(11) . . . . ?
C51 C50 C61 C62 -127.17(14) . . . . ?
C49 C50 C61 C62 53.13(16) . . . . ?
C51 C50 C61 C66 57.25(18) . . . . ?
C49 C50 C61 C66 -122.45(14) . . . . ?
C66 C61 C62 C63 1.72(18) . . . . ?
C50 C61 C62 C63 -174.04(11) . . . . ?
C66 C61 C62 Li2 99.91(16) . . . . ?
C50 C61 C62 Li2 -75.85(16) . . . . ?
C61 C62 C63 C64 -0.87(18) . . . . ?
Li2 C62 C63 C64 -99.42(16) . . . . ?
C61 C62 C63 C67 178.19(11) . . . . ?
Li2 C62 C63 C67 79.65(16) . . . . ?
C62 C63 C64 C65 -0.27(19) . . . . ?
C67 C63 C64 C65 -179.29(12) . . . . ?
C63 C64 C65 C66 0.5(2) . . . . ?
C63 C64 C65 C71 172.5(3) . . . . ?
C63 C64 C65 C71B -178.8(4) . . . . ?
C64 C65 C66 C61 0.4(2) . . . . ?
C71 C65 C66 C61 -171.4(3) . . . . ?
C71B C65 C66 C61 179.7(4) . . . . ?
C62 C61 C66 C65 -1.45(19) . . . . ?
C50 C61 C66 C65 174.13(12) . . . . ?
C64 C63 C67 C69 -6.8(2) . . . . ?
C62 C63 C67 C69 174.24(15) . . . . ?
C64 C63 C67 C70 -127.64(15) . . . . ?
C62 C63 C67 C70 53.35(17) . . . . ?
C64 C63 C67 C68 114.05(16) . . . . ?
C62 C63 C67 C68 -64.96(17) . . . . ?
C66 C65 C71 C73 -137.2(5) . . . . ?
C64 C65 C71 C73 51.2(6) . . . . ?
C66 C65 C71 C74 -18.1(6) . . . . ?
C64 C65 C71 C74 170.3(4) . . . . ?
C66 C65 C71 C72 102.7(4) . . . . ?
C64 C65 C71 C72 -68.9(6) . . . . ?
C66 C65 C71B C72B 88.0(7) . . . . ?
C64 C65 C71B C72B -92.7(7) . . . . ?
C66 C65 C71B C73B -153.0(6) . . . . ?
C64 C65 C71B C73B 26.3(9) . . . . ?
C66 C65 C71B C74B -30.4(8) . . . . ?
C64 C65 C71B C74B 148.9(6) . . . . ?
C53 C52 C75 C77 -169.1(2) . . . . ?
C51 C52 C75 C77 11.2(4) . . . . ?
C53 C52 C75 C78 66.6(4) . . . . ?
C51 C52 C75 C78 -113.1(3) . . . . ?
C53 C52 C75 C76 -48.5(4) . . . . ?
C51 C52 C75 C76 131.8(2) . . . . ?
C53 C52 C75B C77B -121.6(2) . . . . ?
C51 C52 C75B C77B 57.1(3) . . . . ?
C53 C52 C75B C78B 122.4(3) . . . . ?
C51 C52 C75B C78B -58.9(4) . . . . ?
C53 C52 C75B C76B 0.3(4) . . . . ?
C51 C52 C75B C76B 178.9(2) . . . . ?
C56 C57 C79 C82 127.5(3) . . . . ?
C58 C57 C79 C82 -60.5(4) . . . . ?
C56 C57 C79 C81 -116.1(4) . . . . ?
C58 C57 C79 C81 56.0(5) . . . . ?
C56 C57 C79 C80 8.3(5) . . . . ?
C58 C57 C79 C80 -179.6(3) . . . . ?
C56 C57 C79B C81B -80.9(5) . . . . ?
C58 C57 C79B C81B 99.1(5) . . . . ?
C56 C57 C79B C82B 155.9(4) . . . . ?
C58 C57 C79B C82B -24.1(6) . . . . ?
C56 C57 C79B C80B 34.8(5) . . . . ?
C58 C57 C79B C80B -145.2(3) . . . . ?
C58 C59 C83 C84 47.38(18) . . . . ?
C60 C59 C83 C84 -135.74(13) . . . . ?
C58 C59 C83 C88 -130.51(13) . . . . ?
C60 C59 C83 C88 46.37(16) . . . . ?
C88 C83 C84 C85 -0.31(18) . . . . ?
C59 C83 C84 C85 -178.21(11) . . . . ?
C83 C84 C85 C86 -1.34(18) . . . . ?
C83 C84 C85 C89B 167.1(5) . . . . ?
C83 C84 C85 C89 179.92(14) . . . . ?
C84 C85 C86 C87 1.80(19) . . . . ?
C89B C85 C86 C87 -166.6(5) . . . . ?
C89 C85 C86 C87 -179.47(14) . . . . ?
C85 C86 C87 C88 -0.56(18) . . . . ?
C85 C86 C87 C93B 174.0(3) . . . . ?
C85 C86 C87 C93 177.0(3) . . . . ?
C86 C87 C88 C83 -1.20(18) . . . . ?
C93B C87 C88 C83 -176.0(3) . . . . ?
C93 C87 C88 C83 -178.7(3) . . . . ?
C86 C87 C88 Li2 -111.12(16) . . . . ?
C93B C87 C88 Li2 74.1(3) . . . . ?
C93 C87 C88 Li2 71.4(3) . . . . ?
C84 C83 C88 C87 1.63(18) . . . . ?
C59 C83 C88 C87 179.60(11) . . . . ?
C84 C83 C88 Li2 113.35(15) . . . . ?
C59 C83 C88 Li2 -68.68(15) . . . . ?
C84 C85 C89 C92 175.71(19) . . . . ?
C86 C85 C89 C92 -3.0(3) . . . . ?
C84 C85 C89 C91 -64.1(2) . . . . ?
C86 C85 C89 C91 117.22(19) . . . . ?
C84 C85 C89 C90 54.0(2) . . . . ?
C86 C85 C89 C90 -124.7(2) . . . . ?
C84 C85 C89B C92B -124.6(7) . . . . ?
C86 C85 C89B C92B 43.6(9) . . . . ?
C84 C85 C89B C90B 115.9(6) . . . . ?
C86 C85 C89B C90B -75.9(7) . . . . ?
C84 C85 C89B C91B -2.0(9) . . . . ?
C86 C85 C89B C91B 166.2(6) . . . . ?
C88 C87 C93 C96 -18.7(7) . . . . ?
C86 C87 C93 C96 163.9(5) . . . . ?
C88 C87 C93 C94 100.6(5) . . . . ?
C86 C87 C93 C94 -76.8(6) . . . . ?
C88 C87 C93 C95 -140.8(5) . . . . ?
C86 C87 C93 C95 41.7(7) . . . . ?
C88 C87 C93B C96B -46.4(5) . . . . ?
C86 C87 C93B C96B 139.1(3) . . . . ?
C88 C87 C93B C95B -169.2(4) . . . . ?
C86 C87 C93B C95B 16.3(5) . . . . ?
C88 C87 C93B C94B 71.2(5) . . . . ?
C86 C87 C93B C94B -103.3(4) . . . . ?
C1 N1 Li1 C40 158.10(10) . . . . ?
C12 N1 Li1 C40 -24.62(19) . . . . ?
C1 N1 Li1 C14 -22.1(2) . . . . ?
C12 N1 Li1 C14 155.14(10) . . . . ?
C60 N2 Li2 C62 158.80(11) . . . . ?
C49 N2 Li2 C62 -24.5(2) . . . . ?
C60 N2 Li2 C88 -21.4(2) . . . . ?
C49 N2 Li2 C88 155.30(11) . . . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.035

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MK241
_database_code_depnum_ccdc_archive 'CCDC 2206685'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58.50 H76 N Na'
_chemical_formula_sum            'C58.50 H76 N Na'
_chemical_formula_weight         816.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0071 '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 0.0257 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1120 0.0962 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9521(5)
_cell_length_b                   14.6619(6)
_cell_length_c                   15.9828(6)
_cell_angle_alpha                62.724(3)
_cell_angle_beta                 73.475(3)
_cell_angle_gamma                72.745(3)
_cell_volume                     2536.55(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30494
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      64.04

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             890
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.334
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.1700
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1639 frames, detector distance = 80 mm
;
_diffrn_reflns_number            34399
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.749
_diffrn_reflns_theta_max         62.479
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             11961
_reflns_number_gt                8955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+0.1810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11961
_refine_ls_number_parameters     715
_refine_ls_number_restraints     722
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.43098(9) 0.81847(9) 0.57346(11) 0.0444(3) Uani 0.5 1 d . . P C .
Na2 Na 0.42418(9) 0.84693(9) 0.49439(11) 0.0412(3) Uani 0.5 1 d . . P C .
N1 N 0.57404(8) 0.71565(7) 0.51700(7) 0.02025(19) Uani 1 1 d . . . . .
C1 C 0.64495(9) 0.68470(8) 0.57956(8) 0.0197(2) Uani 1 1 d . . . . .
C2 C 0.62051(9) 0.65543(8) 0.67941(8) 0.0207(2) Uani 1 1 d . . . . .
C3 C 0.70676(10) 0.63533(9) 0.72537(8) 0.0240(2) Uani 1 1 d . . . . .
H3 H 0.690133 0.617839 0.792148 0.029 Uiso 1 1 calc R U . . .
C4 C 0.81633(10) 0.63914(9) 0.67984(8) 0.0248(2) Uani 1 1 d . . . . .
C5 C 0.84008(9) 0.66631(9) 0.58189(8) 0.0240(2) Uani 1 1 d . . . . .
H5 H 0.913447 0.668949 0.548653 0.029 Uiso 1 1 calc R U . . .
C6 C 0.75589(9) 0.68977(9) 0.53229(8) 0.0213(2) Uani 1 1 d . . . . .
C7 C 0.75316(9) 0.72754(9) 0.43294(8) 0.0211(2) Uani 1 1 d . . . . .
C8 C 0.83309(9) 0.75677(9) 0.35081(8) 0.0233(2) Uani 1 1 d . . . . .
H8 H 0.907522 0.744551 0.356538 0.028 Uiso 1 1 calc R U . . .
C9 C 0.80426(9) 0.80336(9) 0.26135(8) 0.0229(2) Uani 1 1 d . . . . .
C10 C 0.69275(9) 0.81566(9) 0.25726(8) 0.0232(2) Uani 1 1 d . . . . .
H10 H 0.672500 0.846917 0.195948 0.028 Uiso 1 1 calc R U . . .
C11 C 0.61113(9) 0.78511(8) 0.33683(8) 0.0209(2) Uani 1 1 d . . . . .
C12 C 0.64103(9) 0.74168(8) 0.42826(8) 0.0200(2) Uani 1 1 d . . . . .
C13 C 0.51169(9) 0.63869(9) 0.74138(8) 0.0208(2) Uani 1 1 d . . . . .
C14 C 0.45664(9) 0.56944(9) 0.74293(8) 0.0217(2) Uani 1 1 d . . . . .
H14 H 0.480271 0.543927 0.694245 0.026 Uiso 1 1 calc R U . . .
C15 C 0.36705(9) 0.53650(9) 0.81484(8) 0.0216(2) Uani 1 1 d . . . . .
C16 C 0.33064(9) 0.57973(9) 0.88218(8) 0.0233(2) Uani 1 1 d . . . . .
H16 H 0.269830 0.558364 0.931185 0.028 Uiso 1 1 calc R U . . .
C17 C 0.38057(10) 0.65363(9) 0.88018(8) 0.0231(2) Uani 1 1 d . . . . .
C18 C 0.47083(9) 0.68153(9) 0.80953(8) 0.0225(2) Uani 1 1 d . . . . .
H18 H 0.506079 0.731176 0.807220 0.027 Uiso 1 1 calc R U . . .
C19 C 0.31766(10) 0.44901(10) 0.82287(9) 0.0260(3) Uani 1 1 d . . . . .
C20 C 0.29769(12) 0.46933(11) 0.72537(10) 0.0350(3) Uani 1 1 d . . . . .
H20A H 0.266695 0.412514 0.731937 0.053 Uiso 1 1 calc R U . . .
H20B H 0.367389 0.472599 0.680288 0.053 Uiso 1 1 calc R U . . .
H20C H 0.246195 0.535894 0.701447 0.053 Uiso 1 1 calc R U . . .
C21 C 0.20898(12) 0.43860(14) 0.89307(11) 0.0435(4) Uani 1 1 d . . . . .
H21A H 0.177366 0.386050 0.892289 0.065 Uiso 1 1 calc R U . . .
H21B H 0.157909 0.506152 0.874309 0.065 Uiso 1 1 calc R U . . .
H21C H 0.221985 0.416931 0.957619 0.065 Uiso 1 1 calc R U . . .
C22 C 0.40035(13) 0.34491(11) 0.85728(12) 0.0413(3) Uani 1 1 d . . . . .
H22A H 0.370965 0.288618 0.860836 0.062 Uiso 1 1 calc R U . . .
H22B H 0.412638 0.329028 0.920703 0.062 Uiso 1 1 calc R U . . .
H22C H 0.470024 0.350887 0.812203 0.062 Uiso 1 1 calc R U . . .
C23 C 0.33904(11) 0.69428(10) 0.95897(9) 0.0294(3) Uani 1 1 d . . . . .
C24 C 0.21395(12) 0.73362(13) 0.96980(12) 0.0470(4) Uani 1 1 d . . . . .
H24A H 0.188937 0.759891 1.020068 0.070 Uiso 1 1 calc R U . . .
H24B H 0.177701 0.675920 0.987047 0.070 Uiso 1 1 calc R U . . .
H24C H 0.195511 0.790109 0.909188 0.070 Uiso 1 1 calc R U . . .
C25 C 0.36847(14) 0.60370(12) 1.05285(10) 0.0423(3) Uani 1 1 d . . . . .
H25A H 0.341009 0.627319 1.104873 0.063 Uiso 1 1 calc R U . . .
H25B H 0.448411 0.580676 1.046290 0.063 Uiso 1 1 calc R U . . .
H25C H 0.334755 0.545297 1.067293 0.063 Uiso 1 1 calc R U . . .
C26 C 0.39266(14) 0.78412(12) 0.93865(11) 0.0441(4) Uani 1 1 d . . . . .
H26A H 0.363426 0.808029 0.990447 0.066 Uiso 1 1 calc R U . . .
H26B H 0.376562 0.842138 0.878015 0.066 Uiso 1 1 calc R U . . .
H26C H 0.472302 0.759699 0.934494 0.066 Uiso 1 1 calc R U . . .
C27 C 0.9101(3) 0.6073(2) 0.7344(2) 0.0327(4) Uani 0.831(3) 1 d D U P A 1
C28 C 0.86745(18) 0.5889(3) 0.83905(13) 0.0650(9) Uani 0.831(3) 1 d D U P A 1
H28A H 0.929042 0.575213 0.870038 0.098 Uiso 0.831(3) 1 calc R U P A 1
H28B H 0.831088 0.528631 0.871410 0.098 Uiso 0.831(3) 1 calc R U P A 1
H28C H 0.814834 0.651187 0.842957 0.098 Uiso 0.831(3) 1 calc R U P A 1
C29 C 0.97776(18) 0.69225(19) 0.69045(15) 0.0426(5) Uani 0.831(3) 1 d D U P A 1
H29A H 1.037769 0.670162 0.725766 0.064 Uiso 0.831(3) 1 calc R U P A 1
H29B H 0.930887 0.757085 0.693752 0.064 Uiso 0.831(3) 1 calc R U P A 1
H29C H 1.008263 0.704295 0.623483 0.064 Uiso 0.831(3) 1 calc R U P A 1
C30 C 0.98435(19) 0.50632(17) 0.7289(2) 0.0618(7) Uani 0.831(3) 1 d D U P A 1
H30A H 1.045099 0.485427 0.763112 0.093 Uiso 0.831(3) 1 calc R U P A 1
H30B H 1.013777 0.518335 0.661795 0.093 Uiso 0.831(3) 1 calc R U P A 1
H30C H 0.941664 0.450690 0.758226 0.093 Uiso 0.831(3) 1 calc R U P A 1
C27B C 0.8997(12) 0.6137(9) 0.7430(10) 0.0327(4) Uani 0.169(3) 1 d D U P A 2
C28B C 0.8614(9) 0.6757(11) 0.8050(9) 0.064(3) Uani 0.169(3) 1 d D U P A 2
H28D H 0.908834 0.647460 0.852841 0.097 Uiso 0.169(3) 1 calc R U P A 2
H28E H 0.785460 0.670042 0.837314 0.097 Uiso 0.169(3) 1 calc R U P A 2
H28F H 0.865215 0.749366 0.764624 0.097 Uiso 0.169(3) 1 calc R U P A 2
C29B C 1.0100(9) 0.6364(12) 0.6824(7) 0.056(3) Uani 0.169(3) 1 d D U P A 2
H29D H 1.059942 0.625932 0.723413 0.084 Uiso 0.169(3) 1 calc R U P A 2
H29E H 1.000746 0.708959 0.634752 0.084 Uiso 0.169(3) 1 calc R U P A 2
H29F H 1.040853 0.588990 0.649941 0.084 Uiso 0.169(3) 1 calc R U P A 2
C30B C 0.9140(10) 0.4970(8) 0.8068(9) 0.071(3) Uani 0.169(3) 1 d D U P A 2
H30D H 0.976376 0.475574 0.839298 0.107 Uiso 0.169(3) 1 calc R U P A 2
H30E H 0.927699 0.457765 0.767614 0.107 Uiso 0.169(3) 1 calc R U P A 2
H30F H 0.847135 0.482650 0.854412 0.107 Uiso 0.169(3) 1 calc R U P A 2
C31 C 0.88613(10) 0.84453(9) 0.16856(8) 0.0253(2) Uani 1 1 d . . . . .
C32 C 1.00242(11) 0.82360(12) 0.18722(10) 0.0360(3) Uani 1 1 d . . . . .
H32A H 1.051724 0.851625 0.126276 0.054 Uiso 1 1 calc R U . . .
H32B H 1.028376 0.748046 0.219547 0.054 Uiso 1 1 calc R U . . .
H32C H 1.001516 0.857746 0.227770 0.054 Uiso 1 1 calc R U . . .
C33 C 0.89300(11) 0.79141(11) 0.10378(9) 0.0325(3) Uani 1 1 d . . . . .
H33A H 0.944035 0.820025 0.044182 0.049 Uiso 1 1 calc R U . . .
H33B H 0.820073 0.804173 0.089314 0.049 Uiso 1 1 calc R U . . .
H33C H 0.919298 0.715946 0.136282 0.049 Uiso 1 1 calc R U . . .
C34 C 0.84881(13) 0.96310(11) 0.11658(11) 0.0396(3) Uani 1 1 d . . . . .
H34A H 0.900918 0.989842 0.057266 0.059 Uiso 1 1 calc R U . . .
H34B H 0.845929 0.997155 0.157775 0.059 Uiso 1 1 calc R U . . .
H34C H 0.775722 0.978072 0.101499 0.059 Uiso 1 1 calc R U . . .
C35 C 0.49745(9) 0.80004(9) 0.32249(8) 0.0208(2) Uani 1 1 d . . . . .
C36 C 0.44998(10) 0.89490(9) 0.25613(8) 0.0246(2) Uani 1 1 d . . . . .
H36 H 0.488072 0.951406 0.225022 0.030 Uiso 1 1 calc R U . . .
C37 C 0.34765(10) 0.90874(9) 0.23432(9) 0.0260(3) Uani 1 1 d . . . . .
C38 C 0.29491(10) 0.82426(9) 0.27989(8) 0.0250(2) Uani 1 1 d . . . . .
H38 H 0.226208 0.832073 0.264579 0.030 Uiso 1 1 calc R U . . .
C39 C 0.33882(9) 0.72788(9) 0.34757(8) 0.0213(2) Uani 1 1 d . . . . .
C40 C 0.43931(9) 0.71801(9) 0.36958(8) 0.0210(2) Uani 1 1 d . . . . .
H40 H 0.469008 0.654467 0.417431 0.025 Uiso 1 1 calc R U . . .
C41 C 0.3002(5) 1.0168(6) 0.1612(5) 0.0376(5) Uani 0.536(4) 1 d D U P B 1
C42 C 0.2991(4) 1.1057(3) 0.1878(4) 0.0707(13) Uani 0.536(4) 1 d D U P B 1
H42A H 0.266810 1.172773 0.141132 0.106 Uiso 0.536(4) 1 calc R U P B 1
H42B H 0.374433 1.106818 0.187613 0.106 Uiso 0.536(4) 1 calc R U P B 1
H42C H 0.255330 1.093922 0.251687 0.106 Uiso 0.536(4) 1 calc R U P B 1
C43 C 0.3696(3) 1.0350(3) 0.0631(2) 0.0712(14) Uani 0.536(4) 1 d D U P B 1
H43A H 0.338698 1.102609 0.016194 0.107 Uiso 0.536(4) 1 calc R U P B 1
H43B H 0.370292 0.979061 0.045341 0.107 Uiso 0.536(4) 1 calc R U P B 1
H43C H 0.444855 1.034920 0.064387 0.107 Uiso 0.536(4) 1 calc R U P B 1
C44 C 0.1817(4) 1.0260(4) 0.1555(4) 0.0714(17) Uani 0.536(4) 1 d D U P B 1
H44A H 0.152431 1.098074 0.114430 0.107 Uiso 0.536(4) 1 calc R U P B 1
H44B H 0.137197 1.007108 0.219760 0.107 Uiso 0.536(4) 1 calc R U P B 1
H44C H 0.179315 0.978541 0.128734 0.107 Uiso 0.536(4) 1 calc R U P B 1
C41B C 0.2958(6) 1.0089(7) 0.1569(6) 0.0376(5) Uani 0.464(4) 1 d D U P B 2
C42B C 0.3586(3) 1.0968(2) 0.1236(3) 0.0457(11) Uani 0.464(4) 1 d D U P B 2
H42D H 0.319824 1.161997 0.079603 0.069 Uiso 0.464(4) 1 calc R U P B 2
H42E H 0.432761 1.078264 0.090769 0.069 Uiso 0.464(4) 1 calc R U P B 2
H42F H 0.363408 1.106343 0.179092 0.069 Uiso 0.464(4) 1 calc R U P B 2
C43B C 0.3011(5) 0.9855(3) 0.0725(3) 0.0700(15) Uani 0.464(4) 1 d D U P B 2
H43D H 0.278754 1.050759 0.018844 0.105 Uiso 0.464(4) 1 calc R U P B 2
H43E H 0.251496 0.937753 0.090690 0.105 Uiso 0.464(4) 1 calc R U P B 2
H43F H 0.376349 0.952756 0.053555 0.105 Uiso 0.464(4) 1 calc R U P B 2
C44B C 0.1775(4) 1.0439(4) 0.1991(5) 0.0733(18) Uani 0.464(4) 1 d D U P B 2
H44D H 0.145503 1.110873 0.152072 0.110 Uiso 0.464(4) 1 calc R U P B 2
H44E H 0.176426 1.052126 0.256838 0.110 Uiso 0.464(4) 1 calc R U P B 2
H44F H 0.134721 0.991171 0.215412 0.110 Uiso 0.464(4) 1 calc R U P B 2
C45 C 0.27714(9) 0.63694(9) 0.39079(9) 0.0235(2) Uani 1 1 d . . . . .
C46 C 0.27070(11) 0.61010(10) 0.31054(9) 0.0295(3) Uani 1 1 d . . . . .
H46A H 0.233885 0.550520 0.337786 0.044 Uiso 1 1 calc R U . . .
H46B H 0.345048 0.591965 0.277826 0.044 Uiso 1 1 calc R U . . .
H46C H 0.229059 0.670645 0.264697 0.044 Uiso 1 1 calc R U . . .
C47 C 0.15955(11) 0.66822(11) 0.43837(11) 0.0369(3) Uani 1 1 d . . . . .
H47A H 0.120158 0.611035 0.461873 0.055 Uiso 1 1 calc R U . . .
H47B H 0.121631 0.731222 0.391574 0.055 Uiso 1 1 calc R U . . .
H47C H 0.161748 0.682379 0.492038 0.055 Uiso 1 1 calc R U . . .
C48 C 0.33449(11) 0.53907(10) 0.46549(9) 0.0301(3) Uani 1 1 d . . . . .
H48A H 0.291087 0.484162 0.493228 0.045 Uiso 1 1 calc R U . . .
H48B H 0.341524 0.555889 0.516068 0.045 Uiso 1 1 calc R U . . .
H48C H 0.407631 0.514442 0.435048 0.045 Uiso 1 1 calc R U . . .
C49 C 0.12558(13) 0.97804(12) 0.58744(12) 0.0448(4) Uani 1 1 d . . . . .
C50 C 0.15583(16) 0.89337(15) 0.66891(13) 0.0552(4) Uani 1 1 d . . . . .
H50 H 0.137627 0.900930 0.727631 0.066 Uiso 1 1 calc R U . . .
C51 C 0.21218(15) 0.79760(14) 0.66694(14) 0.0580(5) Uani 1 1 d . . . . .
H51 H 0.233091 0.740646 0.723571 0.070 Uiso 1 1 calc R U . C .
C52 C 0.23728(13) 0.78577(12) 0.58344(14) 0.0488(4) Uani 1 1 d . . . . .
H52 H 0.274245 0.720104 0.581507 0.059 Uiso 1 1 calc R U . C .
C53 C 0.20889(16) 0.86898(14) 0.50273(14) 0.0577(5) Uani 1 1 d . . . . .
H53 H 0.227552 0.861132 0.444128 0.069 Uiso 1 1 calc R U . C .
C54 C 0.15390(17) 0.96394(14) 0.50419(13) 0.0581(5) Uani 1 1 d . . . . .
H54 H 0.135163 1.020757 0.446696 0.070 Uiso 1 1 calc R U . . .
C55 C 0.06240(19) 1.08099(15) 0.58897(16) 0.0709(6) Uani 1 1 d . . . . .
H55A H 0.025003 1.120501 0.533615 0.106 Uiso 1 1 calc R U . . .
H55B H 0.112919 1.120843 0.586370 0.106 Uiso 1 1 calc R U . . .
H55C H 0.007895 1.069075 0.647910 0.106 Uiso 1 1 calc R U . . .
C56 C 0.4426(4) 1.0508(4) 0.4580(4) 0.0512(15) Uani 0.270(3) 1 d DG U P C -1
H56 H 0.401394 1.092123 0.407698 0.061 Uiso 0.270(3) 1 calc R U P C -1
C57 C 0.5516(5) 1.0043(5) 0.4380(3) 0.0417(13) Uani 0.270(3) 1 d G U P C -1
C58 C 0.6118(3) 0.9439(5) 0.5116(4) 0.0384(14) Uani 0.270(3) 1 d DG U P C -1
H58 H 0.686335 0.912148 0.497955 0.046 Uiso 0.270(3) 1 calc R U P C -1
C59 C 0.5630(5) 0.9300(4) 0.6050(3) 0.0456(15) Uani 0.270(3) 1 d G U P C -1
H59 H 0.604194 0.888664 0.655287 0.055 Uiso 0.270(3) 1 calc R U P C -1
C60 C 0.4540(5) 0.9764(5) 0.6250(3) 0.0463(15) Uani 0.270(3) 1 d G U P C -1
H60 H 0.420653 0.966908 0.688827 0.056 Uiso 0.270(3) 1 calc R U P C -1
C61 C 0.3938(3) 1.0369(4) 0.5514(5) 0.0497(17) Uani 0.270(3) 1 d G U P C -1
H61 H 0.319252 1.068638 0.565034 0.060 Uiso 0.270(3) 1 calc R U P C -1
C62 C 0.6029(9) 1.0260(7) 0.3348(6) 0.074(2) Uani 0.270(3) 1 d D U P C -1
H62A H 0.644316 0.960392 0.329726 0.110 Uiso 0.270(3) 1 calc R U P C -1
H62B H 0.652678 1.074818 0.311982 0.110 Uiso 0.270(3) 1 calc R U P C -1
H62C H 0.545141 1.056895 0.295768 0.110 Uiso 0.270(3) 1 calc R U P C -1
C56B C 0.5076(7) 1.0166(6) 0.4505(4) 0.0471(15) Uani 0.230(3) 1 d G U P C -2
C57B C 0.6002(5) 0.9518(6) 0.4893(5) 0.0399(19) Uani 0.230(3) 1 d DG U P C -2
H57B H 0.663907 0.931628 0.449503 0.048 Uiso 0.230(3) 1 calc R U P C -2
C58B C 0.5995(5) 0.9167(5) 0.5863(5) 0.0457(15) Uani 0.230(3) 1 d G U P C -2
H58B H 0.662814 0.872407 0.612806 0.055 Uiso 0.230(3) 1 calc R U P C -2
C59B C 0.5063(6) 0.9462(6) 0.6445(4) 0.057(2) Uani 0.230(3) 1 d G U P C -2
H59B H 0.505847 0.922203 0.710801 0.068 Uiso 0.230(3) 1 calc R U P C -2
C60B C 0.4137(5) 1.0110(5) 0.6057(5) 0.0426(16) Uani 0.230(3) 1 d G U P C -2
H60B H 0.349973 1.031222 0.645494 0.051 Uiso 0.230(3) 1 calc R U P C -2
C61B C 0.4143(5) 1.0462(5) 0.5087(5) 0.041(2) Uani 0.230(3) 1 d DG U P C -2
H61B H 0.351063 1.090443 0.482191 0.049 Uiso 0.230(3) 1 calc R U P C -2
C62B C 0.5071(12) 1.0542(9) 0.3505(8) 0.069(3) Uani 0.230(3) 1 d D U P C -2
H62D H 0.554809 1.105752 0.313850 0.103 Uiso 0.230(3) 1 calc R U P C -2
H62E H 0.432119 1.087080 0.338068 0.103 Uiso 0.230(3) 1 calc R U P C -2
H62F H 0.534220 0.995553 0.331223 0.103 Uiso 0.230(3) 1 calc R U P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Na2 1.1563(17) . ?
Na1 N1 2.2713(14) . ?
Na1 C52 2.6391(19) . ?
Na1 C51 2.836(2) . ?
Na1 C1 2.8794(15) . ?
Na1 C60 2.903(6) . ?
Na1 C56B 2.942(9) . ?
Na1 C13 2.9532(18) . ?
Na1 C61 2.959(5) . ?
Na1 C59 2.959(6) . ?
Na1 C61B 2.966(7) . ?
Na1 C57B 2.982(8) . ?
Na2 N1 2.2689(14) . ?
Na2 C52 2.617(2) . ?
Na2 C53 2.682(2) . ?
Na2 C56B 2.722(9) . ?
Na2 C56 2.843(5) . ?
Na2 C57 2.893(6) . ?
Na2 C12 2.9364(15) . ?
Na2 C35 2.9635(18) . ?
Na2 C61B 2.996(7) . ?
Na2 C57B 3.071(9) . ?
N1 C1 1.3814(14) . ?
N1 C12 1.3823(15) . ?
C1 C2 1.4131(16) . ?
C1 C6 1.4266(16) . ?
C2 C3 1.3955(15) . ?
C2 C13 1.4887(16) . ?
C3 C4 1.4033(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3897(17) . ?
C4 C27 1.531(4) . ?
C4 C27B 1.536(18) . ?
C5 C6 1.3983(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.4296(16) . ?
C7 C8 1.3975(16) . ?
C7 C12 1.4236(15) . ?
C8 C9 1.3812(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.4181(16) . ?
C9 C31 1.5339(16) . ?
C10 C11 1.3891(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.4191(15) . ?
C11 C35 1.4910(15) . ?
C13 C14 1.3914(16) . ?
C13 C18 1.4011(16) . ?
C14 C15 1.4020(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.3934(16) . ?
C15 C19 1.5364(16) . ?
C16 C17 1.4019(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.3851(17) . ?
C17 C23 1.5306(16) . ?
C18 H18 0.9500 . ?
C19 C21 1.5283(19) . ?
C19 C20 1.5303(17) . ?
C19 C22 1.5411(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.5314(19) . ?
C23 C25 1.5360(19) . ?
C23 C24 1.538(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.520(3) . ?
C27 C28 1.525(3) . ?
C27 C30 1.533(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27B C29B 1.513(9) . ?
C27B C30B 1.523(9) . ?
C27B C28B 1.528(9) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C33 1.5271(17) . ?
C31 C32 1.5328(17) . ?
C31 C34 1.5337(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.3960(16) . ?
C35 C40 1.4019(16) . ?
C36 C37 1.3991(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.3868(17) . ?
C37 C41B 1.536(11) . ?
C37 C41 1.545(9) . ?
C38 C39 1.4009(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.3932(15) . ?
C39 C45 1.5385(16) . ?
C40 H40 0.9500 . ?
C41 C43 1.515(6) . ?
C41 C44 1.526(6) . ?
C41 C42 1.540(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41B C43B 1.517(7) . ?
C41B C44B 1.526(6) . ?
C41B C42B 1.534(7) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C48 1.5291(17) . ?
C45 C46 1.5331(16) . ?
C45 C47 1.5345(17) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.370(2) . ?
C49 C50 1.382(2) . ?
C49 C55 1.496(2) . ?
C50 C51 1.387(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.360(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.360(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.370(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 C62 1.512(10) . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C56B C57B 1.3900 . ?
C56B C61B 1.3900 . ?
C56B C62B 1.433(9) . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B H61B 0.9500 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Na2 Na1 N1 75.13(8) . . ?
Na2 Na1 C52 76.22(9) . . ?
N1 Na1 C52 113.55(6) . . ?
Na2 Na1 C51 101.70(10) . . ?
N1 Na1 C51 133.44(7) . . ?
C52 Na1 C51 28.47(6) . . ?
Na2 Na1 C1 101.00(9) . . ?
N1 Na1 C1 28.07(3) . . ?
C52 Na1 C1 131.55(6) . . ?
C51 Na1 C1 136.96(6) . . ?
Na2 Na1 C60 115.31(14) . . ?
N1 Na1 C60 124.26(13) . . ?
C52 Na1 C60 122.17(13) . . ?
C51 Na1 C60 99.54(12) . . ?
C1 Na1 C60 103.03(14) . . ?
Na2 Na1 C56B 67.72(14) . . ?
N1 Na1 C56B 96.43(15) . . ?
C52 Na1 C56B 124.59(15) . . ?
C51 Na1 C56B 125.96(15) . . ?
C1 Na1 C56B 96.47(15) . . ?
Na2 Na1 C13 144.75(9) . . ?
N1 Na1 C13 73.05(5) . . ?
C52 Na1 C13 103.11(6) . . ?
C51 Na1 C13 89.49(6) . . ?
C1 Na1 C13 52.57(4) . . ?
C60 Na1 C13 95.17(13) . . ?
C56B Na1 C13 130.57(14) . . ?
Na2 Na1 C61 90.99(17) . . ?
N1 Na1 C61 132.84(10) . . ?
C52 Na1 C61 106.02(10) . . ?
C51 Na1 C61 93.19(9) . . ?
C1 Na1 C61 122.43(10) . . ?
C60 Na1 C61 27.4 . . ?
C13 Na1 C61 121.98(15) . . ?
Na2 Na1 C59 114.42(12) . . ?
N1 Na1 C59 96.96(13) . . ?
C52 Na1 C59 149.47(13) . . ?
C51 Na1 C59 124.50(13) . . ?
C1 Na1 C59 76.45(12) . . ?
C60 Na1 C59 27.41(5) . . ?
C13 Na1 C59 84.36(9) . . ?
C61 Na1 C59 48.00(7) . . ?
Na2 Na1 C61B 80.30(16) . . ?
N1 Na1 C61B 123.55(15) . . ?
C52 Na1 C61B 108.46(12) . . ?
C51 Na1 C61B 100.76(14) . . ?
C1 Na1 C61B 118.83(13) . . ?
C56B Na1 C61B 27.21(7) . . ?
C13 Na1 C61B 130.73(13) . . ?
Na2 Na1 C57B 83.34(16) . . ?
N1 Na1 C57B 79.19(12) . . ?
C52 Na1 C57B 151.56(15) . . ?
C51 Na1 C57B 147.33(12) . . ?
C1 Na1 C57B 71.41(12) . . ?
C56B Na1 C57B 27.13(7) . . ?
C13 Na1 C57B 104.99(15) . . ?
C61B Na1 C57B 47.75(10) . . ?
Na1 Na2 N1 75.36(8) . . ?
Na1 Na2 C52 78.37(9) . . ?
N1 Na2 C52 114.47(6) . . ?
Na1 Na2 C53 102.96(10) . . ?
N1 Na2 C53 137.49(7) . . ?
C52 Na2 C53 29.71(6) . . ?
Na1 Na2 C56B 89.14(13) . . ?
N1 Na2 C56B 102.87(16) . . ?
C52 Na2 C56B 135.56(16) . . ?
C53 Na2 C56B 119.64(16) . . ?
Na1 Na2 C56 90.00(14) . . ?
N1 Na2 C56 119.81(11) . . ?
C52 Na2 C56 119.03(14) . . ?
C53 Na2 C56 102.56(11) . . ?
Na1 Na2 C57 90.36(11) . . ?
N1 Na2 C57 92.88(13) . . ?
C52 Na2 C57 146.03(12) . . ?
C53 Na2 C57 129.57(13) . . ?
C56 Na2 C57 28.03(5) . . ?
Na1 Na2 C12 99.17(8) . . ?
N1 Na2 C12 27.12(3) . . ?
C52 Na2 C12 133.26(6) . . ?
C53 Na2 C12 142.32(6) . . ?
C56B Na2 C12 90.57(16) . . ?
C56 Na2 C12 107.58(13) . . ?
C57 Na2 C12 79.86(12) . . ?
Na1 Na2 C35 145.90(9) . . ?
N1 Na2 C35 71.58(5) . . ?
C52 Na2 C35 107.97(6) . . ?
C53 Na2 C35 95.84(6) . . ?
C56B Na2 C35 105.99(13) . . ?
C56 Na2 C35 113.51(14) . . ?
C57 Na2 C35 99.32(9) . . ?
C12 Na2 C35 51.49(4) . . ?
Na1 Na2 C61B 77.35(15) . . ?
N1 Na2 C61B 122.35(11) . . ?
C52 Na2 C61B 108.19(15) . . ?
C53 Na2 C61B 97.67(12) . . ?
C56B Na2 C61B 27.60(7) . . ?
C12 Na2 C61B 116.84(13) . . ?
C35 Na2 C61B 128.26(15) . . ?
Na1 Na2 C57B 74.69(15) . . ?
N1 Na2 C57B 77.28(12) . . ?
C52 Na2 C57B 146.61(13) . . ?
C53 Na2 C57B 144.35(12) . . ?
C56B Na2 C57B 26.91(8) . . ?
C12 Na2 C57B 71.14(11) . . ?
C35 Na2 C57B 105.40(12) . . ?
C61B Na2 C57B 46.74(10) . . ?
C1 N1 C12 103.97(9) . . ?
C1 N1 Na2 127.80(8) . . ?
C12 N1 Na2 104.44(8) . . ?
C1 N1 Na1 101.24(8) . . ?
C12 N1 Na1 129.24(8) . . ?
Na2 N1 Na1 29.51(5) . . ?
N1 C1 C2 128.82(10) . . ?
N1 C1 C6 112.68(10) . . ?
C2 C1 C6 118.41(10) . . ?
N1 C1 Na1 50.69(6) . . ?
C2 C1 Na1 86.43(7) . . ?
C6 C1 Na1 139.30(8) . . ?
C3 C2 C1 117.53(10) . . ?
C3 C2 C13 116.57(10) . . ?
C1 C2 C13 125.82(10) . . ?
C3 C2 Na1 148.01(8) . . ?
C1 C2 Na1 66.76(6) . . ?
C13 C2 Na1 69.40(6) . . ?
C2 C3 C4 124.58(11) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C5 C4 C3 117.56(10) . . ?
C5 C4 C27 119.48(13) . . ?
C3 C4 C27 122.81(13) . . ?
C5 C4 C27B 125.6(4) . . ?
C3 C4 C27B 116.8(4) . . ?
C4 C5 C6 119.94(11) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.95(10) . . ?
C5 C6 C7 132.64(11) . . ?
C1 C6 C7 105.30(9) . . ?
C8 C7 C12 122.09(10) . . ?
C8 C7 C6 132.56(10) . . ?
C12 C7 C6 105.12(10) . . ?
C9 C8 C7 120.23(10) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 117.32(11) . . ?
C8 C9 C31 122.92(10) . . ?
C10 C9 C31 119.73(10) . . ?
C11 C10 C9 124.44(11) . . ?
C11 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C10 C11 C12 117.55(10) . . ?
C10 C11 C35 119.03(10) . . ?
C12 C11 C35 123.41(10) . . ?
N1 C12 C11 128.67(10) . . ?
N1 C12 C7 112.93(10) . . ?
C11 C12 C7 118.27(10) . . ?
N1 C12 Na2 48.44(6) . . ?
C11 C12 Na2 88.02(7) . . ?
C7 C12 Na2 138.96(8) . . ?
C14 C13 C18 118.53(10) . . ?
C14 C13 C2 121.45(10) . . ?
C18 C13 C2 119.37(10) . . ?
C14 C13 Na1 95.94(7) . . ?
C18 C13 Na1 99.74(7) . . ?
C2 C13 Na1 82.45(7) . . ?
C13 C14 C15 121.39(10) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 117.89(10) . . ?
C16 C15 C19 121.63(10) . . ?
C14 C15 C19 120.30(10) . . ?
C15 C16 C17 122.33(11) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 117.77(10) . . ?
C18 C17 C23 122.73(10) . . ?
C16 C17 C23 119.37(10) . . ?
C17 C18 C13 121.94(10) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C21 C19 C20 108.42(11) . . ?
C21 C19 C15 112.02(10) . . ?
C20 C19 C15 110.75(10) . . ?
C21 C19 C22 109.09(12) . . ?
C20 C19 C22 107.96(11) . . ?
C15 C19 C22 108.50(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 C26 112.19(11) . . ?
C17 C23 C25 107.90(10) . . ?
C26 C23 C25 108.13(12) . . ?
C17 C23 C24 110.60(11) . . ?
C26 C23 C24 108.14(12) . . ?
C25 C23 C24 109.84(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 107.5(2) . . ?
C29 C27 C4 110.6(2) . . ?
C28 C27 C4 111.9(2) . . ?
C29 C27 C30 108.9(2) . . ?
C28 C27 C30 109.2(2) . . ?
C4 C27 C30 108.7(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29B C27B C30B 108.2(10) . . ?
C29B C27B C28B 108.7(11) . . ?
C30B C27B C28B 109.5(11) . . ?
C29B C27B C4 110.7(9) . . ?
C30B C27B C4 107.4(9) . . ?
C28B C27B C4 112.1(9) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C33 C31 C32 107.11(10) . . ?
C33 C31 C34 109.62(11) . . ?
C32 C31 C34 108.12(11) . . ?
C33 C31 C9 110.59(10) . . ?
C32 C31 C9 112.20(10) . . ?
C34 C31 C9 109.13(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.69(10) . . ?
C36 C35 C11 119.89(10) . . ?
C40 C35 C11 121.27(10) . . ?
C36 C35 Na2 99.30(8) . . ?
C40 C35 Na2 89.01(7) . . ?
C11 C35 Na2 85.73(6) . . ?
C35 C36 C37 121.59(11) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 117.79(11) . . ?
C38 C37 C41B 118.6(3) . . ?
C36 C37 C41B 123.4(3) . . ?
C38 C37 C41 124.0(2) . . ?
C36 C37 C41 118.2(2) . . ?
C37 C38 C39 122.68(11) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C40 C39 C38 117.89(10) . . ?
C40 C39 C45 123.06(10) . . ?
C38 C39 C45 118.99(10) . . ?
C39 C40 C35 121.27(10) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C43 C41 C44 108.5(5) . . ?
C43 C41 C42 108.9(5) . . ?
C44 C41 C42 106.0(5) . . ?
C43 C41 C37 109.2(4) . . ?
C44 C41 C37 112.5(4) . . ?
C42 C41 C37 111.5(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43B C41B C44B 111.4(6) . . ?
C43B C41B C42B 109.1(5) . . ?
C44B C41B C42B 108.6(6) . . ?
C43B C41B C37 108.4(5) . . ?
C44B C41B C37 108.7(5) . . ?
C42B C41B C37 110.6(5) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C48 C45 C46 108.68(10) . . ?
C48 C45 C47 108.33(11) . . ?
C46 C45 C47 108.12(10) . . ?
C48 C45 C39 112.01(9) . . ?
C46 C45 C39 108.94(10) . . ?
C47 C45 C39 110.66(10) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 117.36(15) . . ?
C54 C49 C55 120.51(16) . . ?
C50 C49 C55 122.12(16) . . ?
C49 C50 C51 121.53(17) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C52 C51 C50 119.59(16) . . ?
C52 C51 Na1 67.69(11) . . ?
C50 C51 Na1 107.65(13) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
Na1 C51 H51 94.4 . . ?
C51 C52 C53 119.26(16) . . ?
C51 C52 Na2 106.44(12) . . ?
C53 C52 Na2 77.79(12) . . ?
C51 C52 Na1 83.84(11) . . ?
C53 C52 Na1 98.86(12) . . ?
Na2 C52 Na1 25.41(4) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
Na2 C52 H52 85.9 . . ?
Na1 C52 H52 87.4 . . ?
C52 C53 C54 121.36(17) . . ?
C52 C53 Na2 72.51(11) . . ?
C54 C53 Na2 110.09(14) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
Na2 C53 H53 87.5 . . ?
C49 C54 C53 120.89(17) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C61 120.0 . . ?
C57 C56 Na2 78.0(2) . . ?
C61 C56 Na2 91.5(2) . . ?
C57 C56 Na1 79.18(18) . . ?
C61 C56 Na1 72.31(18) . . ?
Na2 C56 Na1 22.13(5) . . ?
C57 C56 H56 120.0 . . ?
C61 C56 H56 120.0 . . ?
Na2 C56 H56 100.5 . . ?
Na1 C56 H56 119.4 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 C62 121.7(3) . . ?
C56 C57 C62 118.2(3) . . ?
C58 C57 Na2 93.49(19) . . ?
C56 C57 Na2 74.0(2) . . ?
C62 C57 Na2 104.7(4) . . ?
C58 C57 Na1 74.89(17) . . ?
C56 C57 Na1 74.89(17) . . ?
C62 C57 Na1 124.0(4) . . ?
Na2 C57 Na1 21.74(5) . . ?
C57 C58 C59 120.0 . . ?
C57 C58 Na1 79.18(17) . . ?
C59 C58 Na1 72.31(18) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
Na1 C58 H58 119.4 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 Na1 81.11(18) . . ?
C60 C59 Na1 74.04(19) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
Na1 C59 H59 115.4 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 Na1 78.55(18) . . ?
C59 C60 Na1 78.55(19) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
Na1 C60 H60 113.4 . . ?
C60 C61 C56 120.0 . . ?
C60 C61 Na1 74.04(18) . . ?
C56 C61 Na1 81.11(18) . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
Na1 C61 H61 115.4 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57B C56B C61B 120.0 . . ?
C57B C56B C62B 120.7(4) . . ?
C61B C56B C62B 119.3(4) . . ?
C57B C56B Na2 90.6(3) . . ?
C61B C56B Na2 87.2(3) . . ?
C62B C56B Na2 92.5(7) . . ?
C57B C56B Na1 78.0(2) . . ?
C61B C56B Na1 77.4(2) . . ?
C62B C56B Na1 115.6(7) . . ?
Na2 C56B Na1 23.14(8) . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B Na1 79.2(3) . . ?
C56B C57B Na1 74.8(2) . . ?
C58B C57B Na2 101.2(3) . . ?
C56B C57B Na2 62.4(2) . . ?
Na1 C57B Na2 21.96(7) . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
Na1 C57B H57B 116.7 . . ?
Na2 C57B H57B 105.6 . . ?
C57B C58B C59B 120.0 . . ?
C57B C58B Na1 74.1(3) . . ?
C59B C58B Na1 77.8(2) . . ?
C57B C58B H58B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
Na1 C58B H58B 119.0 . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B Na1 75.3(2) . . ?
C58B C59B Na1 75.9(2) . . ?
C60B C59B H59B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
Na1 C59B H59B 119.8 . . ?
C59B C60B C61B 120.0 . . ?
C59B C60B Na1 78.4(2) . . ?
C61B C60B Na1 74.1(3) . . ?
C59B C60B H60B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
Na1 C60B H60B 118.4 . . ?
C60B C61B C56B 120.0 . . ?
C60B C61B Na1 79.2(3) . . ?
C56B C61B Na1 75.4(3) . . ?
C60B C61B Na2 101.4(3) . . ?
C56B C61B Na2 65.2(3) . . ?
Na1 C61B Na2 22.36(6) . . ?
C60B C61B H61B 120.0 . . ?
C56B C61B H61B 120.0 . . ?
Na1 C61B H61B 116.1 . . ?
Na2 C61B H61B 102.8 . . ?
C56B C62B H62D 109.5 . . ?
C56B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C56B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C52 Na1 Na2 N1 -119.39(5) . . . . ?
C51 Na1 Na2 N1 -132.19(6) . . . . ?
C1 Na1 Na2 N1 11.00(5) . . . . ?
C60 Na1 Na2 N1 121.24(15) . . . . ?
C56B Na1 Na2 N1 103.54(16) . . . . ?
C13 Na1 Na2 N1 -26.09(15) . . . . ?
C61 Na1 Na2 N1 134.35(9) . . . . ?
C59 Na1 Na2 N1 90.98(14) . . . . ?
C61B Na1 Na2 N1 128.72(13) . . . . ?
C57B Na1 Na2 N1 80.54(12) . . . . ?
N1 Na1 Na2 C52 119.39(5) . . . . ?
C51 Na1 Na2 C52 -12.80(6) . . . . ?
C1 Na1 Na2 C52 130.39(6) . . . . ?
C60 Na1 Na2 C52 -119.36(15) . . . . ?
C56B Na1 Na2 C52 -137.07(16) . . . . ?
C13 Na1 Na2 C52 93.30(15) . . . . ?
C61 Na1 Na2 C52 -106.26(9) . . . . ?
C59 Na1 Na2 C52 -149.62(14) . . . . ?
C61B Na1 Na2 C52 -111.89(13) . . . . ?
C57B Na1 Na2 C52 -160.07(12) . . . . ?
N1 Na1 Na2 C53 136.19(7) . . . . ?
C52 Na1 Na2 C53 16.80(6) . . . . ?
C51 Na1 Na2 C53 4.00(9) . . . . ?
C1 Na1 Na2 C53 147.19(6) . . . . ?
C60 Na1 Na2 C53 -102.57(15) . . . . ?
C56B Na1 Na2 C53 -120.27(17) . . . . ?
C13 Na1 Na2 C53 110.10(14) . . . . ?
C61 Na1 Na2 C53 -89.46(10) . . . . ?
C59 Na1 Na2 C53 -132.82(14) . . . . ?
C61B Na1 Na2 C53 -95.09(14) . . . . ?
C57B Na1 Na2 C53 -143.27(13) . . . . ?
N1 Na1 Na2 C56B -103.54(16) . . . . ?
C52 Na1 Na2 C56B 137.07(16) . . . . ?
C51 Na1 Na2 C56B 124.27(16) . . . . ?
C1 Na1 Na2 C56B -92.54(16) . . . . ?
C13 Na1 Na2 C56B -129.6(2) . . . . ?
C61B Na1 Na2 C56B 25.18(8) . . . . ?
C57B Na1 Na2 C56B -23.00(11) . . . . ?
N1 Na1 Na2 C56 -120.91(12) . . . . ?
C52 Na1 Na2 C56 119.69(12) . . . . ?
C51 Na1 Na2 C56 106.90(13) . . . . ?
C1 Na1 Na2 C56 -109.92(12) . . . . ?
C60 Na1 Na2 C56 0.3(2) . . . . ?
C13 Na1 Na2 C56 -147.01(18) . . . . ?
C61 Na1 Na2 C56 13.43(10) . . . . ?
C59 Na1 Na2 C56 -29.9(2) . . . . ?
N1 Na1 Na2 C57 -92.88(12) . . . . ?
C52 Na1 Na2 C57 147.72(13) . . . . ?
C51 Na1 Na2 C57 134.93(13) . . . . ?
C1 Na1 Na2 C57 -81.89(12) . . . . ?
C60 Na1 Na2 C57 28.4(2) . . . . ?
C13 Na1 Na2 C57 -118.97(18) . . . . ?
C61 Na1 Na2 C57 41.46(11) . . . . ?
C59 Na1 Na2 C57 -1.9(2) . . . . ?
N1 Na1 Na2 C12 -13.10(4) . . . . ?
C52 Na1 Na2 C12 -132.49(6) . . . . ?
C51 Na1 Na2 C12 -145.29(6) . . . . ?
C1 Na1 Na2 C12 -2.10(7) . . . . ?
C60 Na1 Na2 C12 108.14(15) . . . . ?
C56B Na1 Na2 C12 90.44(16) . . . . ?
C13 Na1 Na2 C12 -39.19(17) . . . . ?
C61 Na1 Na2 C12 121.25(9) . . . . ?
C59 Na1 Na2 C12 77.89(14) . . . . ?
C61B Na1 Na2 C12 115.62(13) . . . . ?
C57B Na1 Na2 C12 67.44(12) . . . . ?
N1 Na1 Na2 C35 14.45(15) . . . . ?
C52 Na1 Na2 C35 -104.94(16) . . . . ?
C51 Na1 Na2 C35 -117.74(15) . . . . ?
C1 Na1 Na2 C35 25.45(18) . . . . ?
C60 Na1 Na2 C35 135.69(19) . . . . ?
C56B Na1 Na2 C35 118.0(2) . . . . ?
C13 Na1 Na2 C35 -11.6(3) . . . . ?
C61 Na1 Na2 C35 148.79(16) . . . . ?
C59 Na1 Na2 C35 105.4(2) . . . . ?
C61B Na1 Na2 C35 143.2(2) . . . . ?
C57B Na1 Na2 C35 94.98(19) . . . . ?
N1 Na1 Na2 C61B -128.72(13) . . . . ?
C52 Na1 Na2 C61B 111.89(13) . . . . ?
C51 Na1 Na2 C61B 99.09(14) . . . . ?
C1 Na1 Na2 C61B -117.72(13) . . . . ?
C56B Na1 Na2 C61B -25.18(8) . . . . ?
C13 Na1 Na2 C61B -154.8(2) . . . . ?
C57B Na1 Na2 C61B -48.18(11) . . . . ?
N1 Na1 Na2 C57B -80.54(12) . . . . ?
C52 Na1 Na2 C57B 160.07(12) . . . . ?
C51 Na1 Na2 C57B 147.28(13) . . . . ?
C1 Na1 Na2 C57B -69.54(12) . . . . ?
C56B Na1 Na2 C57B 23.00(11) . . . . ?
C13 Na1 Na2 C57B -106.63(19) . . . . ?
C61B Na1 Na2 C57B 48.18(11) . . . . ?
C12 N1 C1 C2 175.92(11) . . . . ?
Na2 N1 C1 C2 54.72(15) . . . . ?
Na1 N1 C1 C2 40.36(13) . . . . ?
C12 N1 C1 C6 -0.48(12) . . . . ?
Na2 N1 C1 C6 -121.68(10) . . . . ?
Na1 N1 C1 C6 -136.05(8) . . . . ?
C12 N1 C1 Na1 135.57(9) . . . . ?
Na2 N1 C1 Na1 14.36(6) . . . . ?
N1 C1 C2 C3 -174.92(10) . . . . ?
C6 C1 C2 C3 1.31(15) . . . . ?
Na1 C1 C2 C3 -144.79(10) . . . . ?
N1 C1 C2 C13 8.40(18) . . . . ?
C6 C1 C2 C13 -175.37(10) . . . . ?
Na1 C1 C2 C13 38.53(11) . . . . ?
N1 C1 C2 Na1 -30.13(10) . . . . ?
C6 C1 C2 Na1 146.10(10) . . . . ?
C1 C2 C3 C4 -1.99(17) . . . . ?
C13 C2 C3 C4 175.00(11) . . . . ?
Na1 C2 C3 C4 -91.68(18) . . . . ?
C2 C3 C4 C5 0.96(18) . . . . ?
C2 C3 C4 C27 -174.51(15) . . . . ?
C2 C3 C4 C27B -179.6(5) . . . . ?
C3 C4 C5 C6 0.73(17) . . . . ?
C27 C4 C5 C6 176.36(14) . . . . ?
C27B C4 C5 C6 -178.7(5) . . . . ?
C4 C5 C6 C1 -1.33(17) . . . . ?
C4 C5 C6 C7 174.18(12) . . . . ?
N1 C1 C6 C5 177.09(10) . . . . ?
C2 C1 C6 C5 0.28(16) . . . . ?
Na1 C1 C6 C5 121.65(12) . . . . ?
N1 C1 C6 C7 0.51(12) . . . . ?
C2 C1 C6 C7 -176.30(9) . . . . ?
Na1 C1 C6 C7 -54.93(15) . . . . ?
C5 C6 C7 C8 -2.0(2) . . . . ?
C1 C6 C7 C8 174.03(12) . . . . ?
C5 C6 C7 C12 -176.36(12) . . . . ?
C1 C6 C7 C12 -0.31(12) . . . . ?
C12 C7 C8 C9 1.64(17) . . . . ?
C6 C7 C8 C9 -171.91(12) . . . . ?
C7 C8 C9 C10 -2.54(17) . . . . ?
C7 C8 C9 C31 175.44(10) . . . . ?
C8 C9 C10 C11 0.71(17) . . . . ?
C31 C9 C10 C11 -177.34(11) . . . . ?
C9 C10 C11 C12 2.06(17) . . . . ?
C9 C10 C11 C35 -178.44(10) . . . . ?
C1 N1 C12 C11 -175.50(11) . . . . ?
Na2 N1 C12 C11 -39.75(13) . . . . ?
Na1 N1 C12 C11 -57.94(15) . . . . ?
C1 N1 C12 C7 0.27(12) . . . . ?
Na2 N1 C12 C7 136.01(8) . . . . ?
Na1 N1 C12 C7 117.82(10) . . . . ?
C1 N1 C12 Na2 -135.74(10) . . . . ?
Na1 N1 C12 Na2 -18.19(6) . . . . ?
C10 C11 C12 N1 172.65(11) . . . . ?
C35 C11 C12 N1 -6.83(18) . . . . ?
C10 C11 C12 C7 -2.92(15) . . . . ?
C35 C11 C12 C7 177.60(10) . . . . ?
C10 C11 C12 Na2 144.04(9) . . . . ?
C35 C11 C12 Na2 -35.44(10) . . . . ?
C8 C7 C12 N1 -175.05(10) . . . . ?
C6 C7 C12 N1 0.03(12) . . . . ?
C8 C7 C12 C11 1.20(16) . . . . ?
C6 C7 C12 C11 176.28(10) . . . . ?
C8 C7 C12 Na2 -122.71(12) . . . . ?
C6 C7 C12 Na2 52.36(15) . . . . ?
C3 C2 C13 C14 -122.05(12) . . . . ?
C1 C2 C13 C14 54.66(16) . . . . ?
Na1 C2 C13 C14 92.36(10) . . . . ?
C3 C2 C13 C18 48.64(15) . . . . ?
C1 C2 C13 C18 -134.65(12) . . . . ?
Na1 C2 C13 C18 -96.96(10) . . . . ?
C3 C2 C13 Na1 145.59(10) . . . . ?
C1 C2 C13 Na1 -37.70(11) . . . . ?
C18 C13 C14 C15 -4.66(16) . . . . ?
C2 C13 C14 C15 166.10(10) . . . . ?
Na1 C13 C14 C15 -109.14(10) . . . . ?
C13 C14 C15 C16 3.46(16) . . . . ?
C13 C14 C15 C19 -171.68(10) . . . . ?
C14 C15 C16 C17 -0.24(17) . . . . ?
C19 C15 C16 C17 174.83(10) . . . . ?
C15 C16 C17 C18 -1.63(17) . . . . ?
C15 C16 C17 C23 -177.49(11) . . . . ?
C16 C17 C18 C13 0.38(17) . . . . ?
C23 C17 C18 C13 176.08(11) . . . . ?
C14 C13 C18 C17 2.69(16) . . . . ?
C2 C13 C18 C17 -168.26(10) . . . . ?
Na1 C13 C18 C17 104.97(11) . . . . ?
C16 C15 C19 C21 15.55(16) . . . . ?
C14 C15 C19 C21 -169.49(11) . . . . ?
C16 C15 C19 C20 136.73(12) . . . . ?
C14 C15 C19 C20 -48.32(15) . . . . ?
C16 C15 C19 C22 -104.94(13) . . . . ?
C14 C15 C19 C22 70.01(14) . . . . ?
C18 C17 C23 C26 11.67(17) . . . . ?
C16 C17 C23 C26 -172.70(12) . . . . ?
C18 C17 C23 C25 -107.34(13) . . . . ?
C16 C17 C23 C25 68.30(14) . . . . ?
C18 C17 C23 C24 132.50(13) . . . . ?
C16 C17 C23 C24 -51.86(15) . . . . ?
C5 C4 C27 C29 55.5(2) . . . . ?
C3 C4 C27 C29 -129.13(19) . . . . ?
C5 C4 C27 C28 175.34(19) . . . . ?
C3 C4 C27 C28 -9.3(3) . . . . ?
C5 C4 C27 C30 -64.1(2) . . . . ?
C3 C4 C27 C30 111.3(2) . . . . ?
C5 C4 C27B C29B 7.8(11) . . . . ?
C3 C4 C27B C29B -171.6(7) . . . . ?
C5 C4 C27B C30B -110.2(8) . . . . ?
C3 C4 C27B C30B 70.4(9) . . . . ?
C5 C4 C27B C28B 129.4(8) . . . . ?
C3 C4 C27B C28B -50.0(9) . . . . ?
C8 C9 C31 C33 121.91(12) . . . . ?
C10 C9 C31 C33 -60.15(14) . . . . ?
C8 C9 C31 C32 2.39(16) . . . . ?
C10 C9 C31 C32 -179.67(11) . . . . ?
C8 C9 C31 C34 -117.42(13) . . . . ?
C10 C9 C31 C34 60.51(14) . . . . ?
C10 C11 C35 C36 -46.03(15) . . . . ?
C12 C11 C35 C36 133.44(12) . . . . ?
C10 C11 C35 C40 129.44(12) . . . . ?
C12 C11 C35 C40 -51.09(15) . . . . ?
C10 C11 C35 Na2 -144.32(10) . . . . ?
C12 C11 C35 Na2 35.15(10) . . . . ?
C40 C35 C36 C37 -1.48(17) . . . . ?
C11 C35 C36 C37 174.11(11) . . . . ?
Na2 C35 C36 C37 -95.48(11) . . . . ?
C35 C36 C37 C38 -0.94(18) . . . . ?
C35 C36 C37 C41B -175.6(3) . . . . ?
C35 C36 C37 C41 179.0(2) . . . . ?
C36 C37 C38 C39 1.51(18) . . . . ?
C41B C37 C38 C39 176.4(3) . . . . ?
C41 C37 C38 C39 -178.5(3) . . . . ?
C37 C38 C39 C40 0.39(17) . . . . ?
C37 C38 C39 C45 -177.04(11) . . . . ?
C38 C39 C40 C35 -2.92(16) . . . . ?
C45 C39 C40 C35 174.39(10) . . . . ?
C36 C35 C40 C39 3.47(16) . . . . ?
C11 C35 C40 C39 -172.06(10) . . . . ?
Na2 C35 C40 C39 103.54(10) . . . . ?
C38 C37 C41 C43 -111.9(4) . . . . ?
C36 C37 C41 C43 68.1(4) . . . . ?
C38 C37 C41 C44 8.6(5) . . . . ?
C36 C37 C41 C44 -171.3(4) . . . . ?
C38 C37 C41 C42 127.7(4) . . . . ?
C36 C37 C41 C42 -52.3(5) . . . . ?
C38 C37 C41B C43B -66.9(5) . . . . ?
C36 C37 C41B C43B 107.7(4) . . . . ?
C38 C37 C41B C44B 54.4(5) . . . . ?
C36 C37 C41B C44B -131.0(4) . . . . ?
C38 C37 C41B C42B 173.5(3) . . . . ?
C36 C37 C41B C42B -11.9(5) . . . . ?
C40 C39 C45 C48 4.55(15) . . . . ?
C38 C39 C45 C48 -178.16(11) . . . . ?
C40 C39 C45 C46 -115.71(12) . . . . ?
C38 C39 C45 C46 61.57(13) . . . . ?
C40 C39 C45 C47 125.55(12) . . . . ?
C38 C39 C45 C47 -57.16(14) . . . . ?
C54 C49 C50 C51 -0.3(3) . . . . ?
C55 C49 C50 C51 178.47(18) . . . . ?
C49 C50 C51 C52 -0.9(3) . . . . ?
C49 C50 C51 Na1 73.0(2) . . . . ?
C50 C51 C52 C53 1.5(3) . . . . ?
Na1 C51 C52 C53 -96.72(16) . . . . ?
C50 C51 C52 Na2 86.53(18) . . . . ?
Na1 C51 C52 Na2 -11.75(6) . . . . ?
C50 C51 C52 Na1 98.27(17) . . . . ?
C51 C52 C53 C54 -1.1(3) . . . . ?
Na2 C52 C53 C54 -103.3(2) . . . . ?
Na1 C52 C53 C54 -89.0(2) . . . . ?
C51 C52 C53 Na2 102.16(15) . . . . ?
Na1 C52 C53 Na2 14.29(5) . . . . ?
C50 C49 C54 C53 0.8(3) . . . . ?
C55 C49 C54 C53 -178.03(19) . . . . ?
C52 C53 C54 C49 -0.1(3) . . . . ?
Na2 C53 C54 C49 -81.3(2) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
Na2 C56 C57 C58 -84.68(19) . . . . ?
Na1 C56 C57 C58 -62.12(17) . . . . ?
C61 C56 C57 C62 -177.0(6) . . . . ?
Na2 C56 C57 C62 98.3(5) . . . . ?
Na1 C56 C57 C62 120.9(5) . . . . ?
C61 C56 C57 Na2 84.68(19) . . . . ?
Na1 C56 C57 Na2 22.56(5) . . . . ?
C61 C56 C57 Na1 62.12(17) . . . . ?
Na2 C56 C57 Na1 -22.56(5) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C62 C57 C58 C59 176.9(6) . . . . ?
Na2 C57 C58 C59 -73.5(2) . . . . ?
Na1 C57 C58 C59 -62.12(17) . . . . ?
C56 C57 C58 Na1 62.12(17) . . . . ?
C62 C57 C58 Na1 -121.0(5) . . . . ?
Na2 C57 C58 Na1 -11.36(8) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
Na1 C58 C59 C60 -65.69(17) . . . . ?
C57 C58 C59 Na1 65.69(17) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
Na1 C59 C60 C61 -69.46(17) . . . . ?
C58 C59 C60 Na1 69.46(17) . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
Na1 C60 C61 C56 -69.46(19) . . . . ?
C59 C60 C61 Na1 69.46(19) . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
Na2 C56 C61 C60 77.0(2) . . . . ?
Na1 C56 C61 C60 65.69(18) . . . . ?
C57 C56 C61 Na1 -65.69(18) . . . . ?
Na2 C56 C61 Na1 11.28(8) . . . . ?
C61B C56B C57B C58B 0.0 . . . . ?
C62B C56B C57B C58B 179.5(11) . . . . ?
Na2 C56B C57B C58B -87.2(3) . . . . ?
Na1 C56B C57B C58B -67.6(3) . . . . ?
C61B C56B C57B Na1 67.6(3) . . . . ?
C62B C56B C57B Na1 -112.8(9) . . . . ?
Na2 C56B C57B Na1 -19.54(9) . . . . ?
C61B C56B C57B Na2 87.2(3) . . . . ?
C62B C56B C57B Na2 -93.3(9) . . . . ?
Na1 C56B C57B Na2 19.54(9) . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
Na1 C57B C58B C59B -65.32(19) . . . . ?
Na2 C57B C58B C59B -64.5(2) . . . . ?
C56B C57B C58B Na1 65.32(19) . . . . ?
Na2 C57B C58B Na1 0.82(9) . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
Na1 C58B C59B C60B -63.4(2) . . . . ?
C57B C58B C59B Na1 63.4(2) . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
Na1 C59B C60B C61B -63.7(3) . . . . ?
C58B C59B C60B Na1 63.7(3) . . . . ?
C59B C60B C61B C56B 0.0 . . . . ?
Na1 C60B C61B C56B -66.0(2) . . . . ?
C59B C60B C61B Na1 66.0(2) . . . . ?
C59B C60B C61B Na2 67.8(2) . . . . ?
Na1 C60B C61B Na2 1.78(10) . . . . ?
C57B C56B C61B C60B 0.0 . . . . ?
C62B C56B C61B C60B -179.5(10) . . . . ?
Na2 C56B C61B C60B 89.1(3) . . . . ?
Na1 C56B C61B C60B 68.0(2) . . . . ?
C57B C56B C61B Na1 -68.0(2) . . . . ?
C62B C56B C61B Na1 112.5(9) . . . . ?
Na2 C56B C61B Na1 21.15(8) . . . . ?
C57B C56B C61B Na2 -89.1(3) . . . . ?
C62B C56B C61B Na2 91.3(9) . . . . ?
Na1 C56B C61B Na2 -21.15(8) . . . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.040

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MM38
_database_code_depnum_ccdc_archive 'CCDC 2206686'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H64 N Rb'
_chemical_formula_sum            'C48 H64 N Rb'
_chemical_formula_weight         740.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.6740 1.2528 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9867(4)
_cell_length_b                   12.3576(5)
_cell_length_c                   14.2644(10)
_cell_angle_alpha                94.425(4)
_cell_angle_beta                 95.090(4)
_cell_angle_gamma                94.840(3)
_cell_volume                     2089.46(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30112
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      64.27

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.222
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.3706
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1540 frames, detector distance = 80 mm
;
_diffrn_reflns_number            25027
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         59.998
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             9206
_reflns_number_gt                7988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+5.2123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9206
_refine_ls_number_parameters     509
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1834
_refine_ls_wR_factor_gt          0.1799
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.62268(3) 0.61033(3) 0.27096(4) 0.04136(16) Uani 0.9361(11) 1 d . . P A
1
Rb1B Rb 0.6282(5) 0.5880(5) 0.3375(6) 0.04136(16) Uani 0.0639(11) 1 d . . P A 2
N1 N 0.4010(2) 0.5365(2) 0.27366(19) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.3491(2) 0.4346(3) 0.2450(2) 0.0218(6) Uani 1 1 d . . . . .
C00S C 0.6931(3) 0.3813(3) 0.1317(2) 0.0294(7) Uani 1 1 d . . . . .
C2 C 0.4009(3) 0.3414(3) 0.2149(2) 0.0244(6) Uani 1 1 d . . . . .
C3 C 0.3321(3) 0.2477(3) 0.1819(2) 0.0245(6) Uani 1 1 d . . . . .
H3 H 0.366399 0.185020 0.160458 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2137(3) 0.2410(3) 0.1787(2) 0.0225(6) Uani 1 1 d . . . . .
C5 C 0.1639(2) 0.3335(3) 0.2071(2) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.084233 0.331594 0.204351 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2300(3) 0.4293(3) 0.2397(2) 0.0234(6) Uani 1 1 d . . . . .
C7 C 0.2048(3) 0.5388(3) 0.2662(2) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.1062(2) 0.5901(3) 0.2703(2) 0.0228(6) Uani 1 1 d . . . . .
H8 H 0.035490 0.548437 0.257284 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1104(3) 0.7019(3) 0.2934(2) 0.0246(6) Uani 1 1 d . . . . .
C10 C 0.2173(3) 0.7610(3) 0.3117(2) 0.0255(6) Uani 1 1 d . . . . .
H10 H 0.220563 0.837591 0.326358 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3183(3) 0.7128(3) 0.3094(2) 0.0243(6) Uani 1 1 d . . . . .
C12 C 0.3124(2) 0.5995(3) 0.2862(2) 0.0232(6) Uani 1 1 d . . . . .
C13 C 0.5261(3) 0.3487(3) 0.2162(2) 0.0251(6) Uani 1 1 d . . . . .
C14 C 0.5962(3) 0.3430(3) 0.2985(2) 0.0260(6) Uani 1 1 d . . . . .
H14 H 0.563340 0.330776 0.355417 0.031 Uiso 1 1 calc R U . A 1
C15 C 0.7134(3) 0.3545(3) 0.3001(2) 0.0262(6) Uani 1 1 d . . . . .
C16 C 0.7598(3) 0.3741(3) 0.2160(2) 0.0267(7) Uani 1 1 d . . . . .
H16 H 0.839314 0.382815 0.216030 0.032 Uiso 1 1 calc R U . A 1
C18 C 0.5759(3) 0.3675(3) 0.1327(2) 0.0273(7) Uani 1 1 d . . . . .
H18 H 0.529234 0.370895 0.075799 0.033 Uiso 1 1 calc R U . A 1
C19 C 0.7864(3) 0.3462(3) 0.3936(2) 0.0303(7) Uani 1 1 d . . . . .
C20 C 0.7574(4) 0.4311(4) 0.4690(3) 0.0440(10) Uani 1 1 d . . . . .
H20A H 0.779077 0.504325 0.450902 0.066 Uiso 1 1 calc R U . A 2
H20B H 0.798300 0.420620 0.529728 0.066 Uiso 1 1 calc R U . A 2
H20C H 0.676344 0.422929 0.474687 0.066 Uiso 1 1 calc R U . A 2
C21 C 0.9131(3) 0.3638(4) 0.3833(3) 0.0466(11) Uani 1 1 d . . . . .
H21A H 0.934755 0.305186 0.340287 0.070 Uiso 1 1 calc R U . . .
H21B H 0.955348 0.363425 0.445307 0.070 Uiso 1 1 calc R U . . .
H21C H 0.929935 0.434123 0.357768 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7621(4) 0.2308(4) 0.4256(3) 0.0423(9) Uani 1 1 d . . . . .
H22A H 0.680733 0.214411 0.426294 0.063 Uiso 1 1 calc R U . . .
H22B H 0.799246 0.227366 0.489151 0.063 Uiso 1 1 calc R U . . .
H22C H 0.790752 0.177377 0.381598 0.063 Uiso 1 1 calc R U . . .
C23 C 0.7448(5) 0.4120(5) 0.0406(4) 0.0367(12) Uani 0.762(8) 1 d D U P A 1
C24 C 0.7119(6) 0.5248(6) 0.0153(5) 0.0612(17) Uani 0.762(8) 1 d D U P A 1
H24A H 0.748073 0.545151 -0.040592 0.092 Uiso 0.762(8) 1 calc R U P A 1
H24B H 0.736777 0.579013 0.068491 0.092 Uiso 0.762(8) 1 calc R U P A 1
H24C H 0.630084 0.522068 0.001964 0.092 Uiso 0.762(8) 1 calc R U P A 1
C25 C 0.8724(5) 0.4133(7) 0.0495(7) 0.0465(16) Uani 0.762(8) 1 d D U P A 1
H25A H 0.901077 0.434313 -0.009399 0.070 Uiso 0.762(8) 1 calc R U P A 1
H25B H 0.893800 0.340571 0.061795 0.070 Uiso 0.762(8) 1 calc R U P A 1
H25C H 0.904572 0.465986 0.101811 0.070 Uiso 0.762(8) 1 calc R U P A 1
C26 C 0.6955(6) 0.3290(7) -0.0404(4) 0.066(2) Uani 0.762(8) 1 d D U P A 1
H26A H 0.616094 0.339559 -0.056194 0.099 Uiso 0.762(8) 1 calc R U P A 1
H26B H 0.701738 0.255192 -0.021124 0.099 Uiso 0.762(8) 1 calc R U P A 1
H26C H 0.736901 0.339074 -0.095739 0.099 Uiso 0.762(8) 1 calc R U P A 1
C23B C 0.7409(15) 0.3792(14) 0.0352(12) 0.0367(12) Uani 0.238(8) 1 d D U P A 2
C24B C 0.6623(15) 0.4289(18) -0.0373(12) 0.054(3) Uani 0.238(8) 1 d D U P A 2
H24D H 0.702428 0.444890 -0.092325 0.081 Uiso 0.238(8) 1 calc R U P A 2
H24E H 0.637866 0.496510 -0.008624 0.081 Uiso 0.238(8) 1 calc R U P A 2
H24F H 0.596426 0.377185 -0.057340 0.081 Uiso 0.238(8) 1 calc R U P A 2
C25B C 0.8542(18) 0.446(2) 0.047(2) 0.056(4) Uani 0.238(8) 1 d D U P A 2
H25D H 0.879105 0.458005 -0.015326 0.083 Uiso 0.238(8) 1 calc R U P A 2
H25E H 0.909395 0.407198 0.082601 0.083 Uiso 0.238(8) 1 calc R U P A 2
H25F H 0.847196 0.516761 0.081348 0.083 Uiso 0.238(8) 1 calc R U P A 2
C26B C 0.7533(17) 0.2636(14) -0.0076(13) 0.053(3) Uani 0.238(8) 1 d D U P A 2
H26D H 0.678950 0.222932 -0.019594 0.080 Uiso 0.238(8) 1 calc R U P A 2
H26E H 0.800983 0.226511 0.036671 0.080 Uiso 0.238(8) 1 calc R U P A 2
H26F H 0.787863 0.267629 -0.067073 0.080 Uiso 0.238(8) 1 calc R U P A 2
C27 C 0.1397(3) 0.1375(3) 0.1365(2) 0.0251(6) Uani 1 1 d . . . . .
C28 C 0.2031(3) 0.0355(3) 0.1378(3) 0.0351(8) Uani 1 1 d . . . . .
H28A H 0.152853 -0.027931 0.110484 0.053 Uiso 1 1 calc R U . . .
H28B H 0.229559 0.024468 0.203072 0.053 Uiso 1 1 calc R U . . .
H28C H 0.267747 0.044378 0.100618 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1010(3) 0.1546(3) 0.0336(3) 0.0380(8) Uani 1 1 d . . . . .
H29A H 0.166741 0.163822 -0.002255 0.057 Uiso 1 1 calc R U . . .
H29B H 0.059978 0.219832 0.031825 0.057 Uiso 1 1 calc R U . . .
H29C H 0.051546 0.090981 0.005410 0.057 Uiso 1 1 calc R U . . .
C30 C 0.0354(3) 0.1188(3) 0.1904(3) 0.0366(8) Uani 1 1 d . . . . .
H30A H -0.011603 0.179298 0.183141 0.055 Uiso 1 1 calc R U . . .
H30B H 0.058997 0.114857 0.257531 0.055 Uiso 1 1 calc R U . . .
H30C H -0.007670 0.050317 0.164959 0.055 Uiso 1 1 calc R U . . .
C31 C 0.0007(3) 0.7573(3) 0.2904(2) 0.0272(7) Uani 1 1 d . . . . .
C32 C -0.0416(4) 0.7648(4) 0.1875(3) 0.0524(12) Uani 1 1 d . . . . .
H32A H 0.016211 0.805192 0.156146 0.079 Uiso 1 1 calc R U . . .
H32B H -0.110196 0.802745 0.184358 0.079 Uiso 1 1 calc R U . . .
H32C H -0.058000 0.691231 0.155746 0.079 Uiso 1 1 calc R U . . .
C33 C -0.0889(3) 0.6941(3) 0.3396(4) 0.0464(10) Uani 1 1 d . . . . .
H33A H -0.058667 0.683145 0.403979 0.070 Uiso 1 1 calc R U . . .
H33B H -0.110649 0.623153 0.304318 0.070 Uiso 1 1 calc R U . . .
H33C H -0.154987 0.735480 0.342208 0.070 Uiso 1 1 calc R U . . .
C34 C 0.0183(3) 0.8731(3) 0.3398(3) 0.0369(8) Uani 1 1 d . . . . .
H34A H 0.072472 0.917518 0.307839 0.055 Uiso 1 1 calc R U . . .
H34B H 0.047296 0.870171 0.405892 0.055 Uiso 1 1 calc R U . . .
H34C H -0.053525 0.905708 0.337132 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4289(3) 0.7777(3) 0.3244(2) 0.0252(6) Uani 1 1 d . . . . .
C36 C 0.4695(3) 0.8331(3) 0.2508(2) 0.0244(6) Uani 1 1 d . . . . .
H36 H 0.423751 0.831287 0.192740 0.029 Uiso 1 1 calc R U . A 1
C37 C 0.5758(3) 0.8910(3) 0.2604(2) 0.0245(6) Uani 1 1 d . . . . .
C38 C 0.6391(3) 0.8959(3) 0.3471(2) 0.0225(6) Uani 1 1 d . . . . .
H38 H 0.710909 0.936124 0.354981 0.027 Uiso 1 1 calc R U . A 1
C39 C 0.6009(3) 0.8433(3) 0.4237(2) 0.0258(6) Uani 1 1 d . . . . .
C40 C 0.4953(3) 0.7831(3) 0.4096(2) 0.0264(6) Uani 1 1 d . . . . .
H40 H 0.468667 0.745006 0.459790 0.032 Uiso 1 1 calc R U . A 1
C41 C 0.6165(3) 0.9486(3) 0.1762(2) 0.0294(7) Uani 1 1 d . . . . .
C42 C 0.6124(4) 0.8640(4) 0.0912(3) 0.0545(12) Uani 1 1 d . . . . .
H42A H 0.535355 0.829869 0.076414 0.082 Uiso 1 1 calc R U . . .
H42B H 0.662827 0.808022 0.106298 0.082 Uiso 1 1 calc R U . . .
H42C H 0.636359 0.899882 0.036454 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5387(4) 1.0350(5) 0.1533(4) 0.0618(15) Uani 1 1 d . . . . .
H43A H 0.558695 1.067105 0.095650 0.093 Uiso 1 1 calc R U . . .
H43B H 0.546026 1.092044 0.205772 0.093 Uiso 1 1 calc R U . . .
H43C H 0.460822 1.002015 0.143677 0.093 Uiso 1 1 calc R U . . .
C44 C 0.7362(3) 1.0027(4) 0.1945(3) 0.0391(9) Uani 1 1 d . . . . .
H44A H 0.787638 0.947770 0.210360 0.059 Uiso 1 1 calc R U . . .
H44B H 0.740428 1.059065 0.247241 0.059 Uiso 1 1 calc R U . . .
H44C H 0.757649 1.035888 0.137773 0.059 Uiso 1 1 calc R U . . .
C45 C 0.6663(3) 0.8512(3) 0.5208(2) 0.0290(7) Uani 1 1 d . . . . .
C46 C 0.5950(4) 0.9027(4) 0.5945(3) 0.0401(9) Uani 1 1 d . . . . .
H46A H 0.574605 0.973624 0.575676 0.060 Uiso 1 1 calc R U . . .
H46B H 0.638629 0.912626 0.656500 0.060 Uiso 1 1 calc R U . . .
H46C H 0.526470 0.854608 0.598144 0.060 Uiso 1 1 calc R U . . .
C47 C 0.7783(3) 0.9214(4) 0.5258(3) 0.0425(9) Uani 1 1 d . . . . .
H47A H 0.823765 0.892383 0.477508 0.064 Uiso 1 1 calc R U . . .
H47B H 0.818804 0.920272 0.588413 0.064 Uiso 1 1 calc R U . . .
H47C H 0.764159 0.996469 0.514531 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6913(3) 0.7373(3) 0.5473(3) 0.0385(8) Uani 1 1 d . . . . .
H48A H 0.620805 0.689983 0.542621 0.058 Uiso 1 1 calc R U . A 2
H48B H 0.727005 0.742297 0.612185 0.058 Uiso 1 1 calc R U . A 2
H48C H 0.741891 0.706823 0.504048 0.058 Uiso 1 1 calc R U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 N1 2.741(3) . ?
Rb1 C35 3.338(3) . ?
Rb1 C14 3.349(3) . ?
Rb1 C13 3.350(3) . ?
Rb1 C40 3.352(3) . ?
Rb1 C18 3.437(4) . ?
Rb1 C36 3.451(3) . ?
Rb1 C15 3.471(3) . ?
Rb1 C39 3.516(3) . ?
Rb1 C00S 3.536(4) . ?
Rb1 C16 3.539(4) . ?
Rb1 C33 3.553(4) 1_655 ?
Rb1B N1 2.799(6) . ?
Rb1B C14 3.023(7) . ?
Rb1B C40 3.156(7) . ?
Rb1B C15 3.163(7) . ?
Rb1B C20 3.198(9) . ?
Rb1B C39 3.349(7) . ?
Rb1B C48 3.383(8) . ?
Rb1B C13 3.386(7) . ?
Rb1B C35 3.489(7) . ?
Rb1B C33 3.527(7) 1_655 ?
Rb1B C16 3.600(7) . ?
N1 C1 1.372(4) . ?
N1 C12 1.384(4) . ?
C1 C2 1.410(5) . ?
C1 C6 1.418(4) . ?
C00S C16 1.397(4) . ?
C00S C18 1.402(4) . ?
C00S C23B 1.54(2) . ?
C00S C23 1.548(7) . ?
C2 C3 1.389(4) . ?
C2 C13 1.494(4) . ?
C3 C4 1.411(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 C27 1.543(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(5) . ?
C7 C8 1.391(4) . ?
C7 C12 1.431(4) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(4) . ?
C9 C31 1.531(4) . ?
C10 C11 1.395(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(5) . ?
C11 C35 1.480(4) . ?
C13 C14 1.391(5) . ?
C13 C18 1.405(5) . ?
C14 C15 1.398(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(5) . ?
C15 C19 1.545(4) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.528(6) . ?
C19 C21 1.537(5) . ?
C19 C22 1.542(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.523(7) . ?
C23 C26 1.526(8) . ?
C23 C24 1.540(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23B C25B 1.519(10) . ?
C23B C26B 1.533(12) . ?
C23B C24B 1.536(12) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C28 1.526(5) . ?
C27 C30 1.535(5) . ?
C27 C29 1.537(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.523(5) . ?
C31 C33 1.528(5) . ?
C31 C34 1.536(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.387(5) . ?
C35 C36 1.397(4) . ?
C36 C37 1.398(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(4) . ?
C37 C41 1.538(5) . ?
C38 C39 1.405(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(4) . ?
C39 C45 1.523(4) . ?
C40 H40 0.9500 . ?
C41 C43 1.511(6) . ?
C41 C44 1.523(5) . ?
C41 C42 1.534(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.528(5) . ?
C45 C48 1.531(5) . ?
C45 C46 1.546(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rb1 C35 58.09(8) . . ?
N1 Rb1 C14 69.34(8) . . ?
C35 Rb1 C14 123.42(8) . . ?
N1 Rb1 C13 57.33(8) . . ?
C35 Rb1 C13 115.40(8) . . ?
C14 Rb1 C13 23.98(8) . . ?
N1 Rb1 C40 69.94(8) . . ?
C35 Rb1 C40 23.93(8) . . ?
C14 Rb1 C40 119.99(8) . . ?
C13 Rb1 C40 123.33(8) . . ?
N1 Rb1 C18 72.44(8) . . ?
C35 Rb1 C18 126.21(8) . . ?
C14 Rb1 C18 41.41(8) . . ?
C13 Rb1 C18 23.85(8) . . ?
C40 Rb1 C18 142.36(8) . . ?
N1 Rb1 C36 73.15(8) . . ?
C35 Rb1 C36 23.68(8) . . ?
C14 Rb1 C36 142.45(8) . . ?
C13 Rb1 C36 126.31(8) . . ?
C40 Rb1 C36 41.18(8) . . ?
C18 Rb1 C36 126.06(8) . . ?
N1 Rb1 C15 92.90(8) . . ?
C35 Rb1 C15 144.45(8) . . ?
C14 Rb1 C15 23.56(7) . . ?
C13 Rb1 C15 41.88(8) . . ?
C40 Rb1 C15 132.83(8) . . ?
C18 Rb1 C15 47.83(8) . . ?
C36 Rb1 C15 165.95(8) . . ?
N1 Rb1 C39 93.35(8) . . ?
C35 Rb1 C39 41.54(8) . . ?
C14 Rb1 C39 132.99(8) . . ?
C13 Rb1 C39 144.38(8) . . ?
C40 Rb1 C39 23.41(7) . . ?
C18 Rb1 C39 165.75(8) . . ?
C36 Rb1 C39 47.27(8) . . ?
C15 Rb1 C39 134.63(8) . . ?
N1 Rb1 C00S 95.38(8) . . ?
C35 Rb1 C00S 148.06(8) . . ?
C14 Rb1 C00S 47.79(8) . . ?
C13 Rb1 C00S 41.52(8) . . ?
C40 Rb1 C00S 164.76(8) . . ?
C18 Rb1 C00S 23.14(7) . . ?
C36 Rb1 C00S 139.98(8) . . ?
C15 Rb1 C00S 40.81(8) . . ?
C39 Rb1 C00S 170.35(8) . . ?
N1 Rb1 C16 104.94(8) . . ?
C35 Rb1 C16 162.93(8) . . ?
C14 Rb1 C16 40.57(8) . . ?
C13 Rb1 C16 47.73(8) . . ?
C40 Rb1 C16 155.40(8) . . ?
C18 Rb1 C16 40.23(7) . . ?
C36 Rb1 C16 162.45(8) . . ?
C15 Rb1 C16 22.95(7) . . ?
C39 Rb1 C16 149.10(7) . . ?
C00S Rb1 C16 22.78(7) . . ?
N1 Rb1 C33 162.99(10) . 1_655 ?
C35 Rb1 C33 119.24(9) . 1_655 ?
C14 Rb1 C33 104.68(9) . 1_655 ?
C13 Rb1 C33 122.66(9) . 1_655 ?
C40 Rb1 C33 101.68(9) . 1_655 ?
C18 Rb1 C33 114.24(9) . 1_655 ?
C36 Rb1 C33 110.82(9) . 1_655 ?
C15 Rb1 C33 82.06(9) . 1_655 ?
C39 Rb1 C33 79.12(9) . 1_655 ?
C00S Rb1 C33 91.37(9) . 1_655 ?
C16 Rb1 C33 76.29(9) . 1_655 ?
N1 Rb1B C14 73.80(16) . . ?
N1 Rb1B C40 72.37(16) . . ?
C14 Rb1B C40 139.8(2) . . ?
N1 Rb1B C15 98.70(19) . . ?
C14 Rb1B C15 25.99(10) . . ?
C40 Rb1B C15 163.3(3) . . ?
N1 Rb1B C20 120.3(2) . . ?
C14 Rb1B C20 58.42(16) . . ?
C40 Rb1B C20 125.5(3) . . ?
C15 Rb1B C20 46.54(13) . . ?
N1 Rb1B C39 95.97(19) . . ?
C14 Rb1B C39 162.3(3) . . ?
C40 Rb1B C39 24.67(9) . . ?
C15 Rb1B C39 163.7(3) . . ?
C20 Rb1B C39 118.9(3) . . ?
N1 Rb1B C48 117.9(2) . . ?
C14 Rb1B C48 128.6(3) . . ?
C40 Rb1B C48 55.36(14) . . ?
C15 Rb1B C48 121.7(3) . . ?
C20 Rb1B C48 75.4(2) . . ?
C39 Rb1B C48 43.61(12) . . ?
N1 Rb1B C13 56.45(13) . . ?
C14 Rb1B C13 24.24(9) . . ?
C40 Rb1B C13 128.72(19) . . ?
C15 Rb1B C13 43.59(11) . . ?
C20 Rb1B C13 82.61(17) . . ?
C39 Rb1B C13 152.2(2) . . ?
C48 Rb1B C13 148.9(3) . . ?
N1 Rb1B C35 55.62(13) . . ?
C14 Rb1B C35 129.30(19) . . ?
C40 Rb1B C35 23.41(9) . . ?
C15 Rb1B C35 154.1(2) . . ?
C20 Rb1B C35 145.9(3) . . ?
C39 Rb1B C35 41.68(11) . . ?
C48 Rb1B C35 78.69(16) . . ?
C13 Rb1B C35 110.60(18) . . ?
N1 Rb1B C33 159.4(3) . 1_655 ?
C14 Rb1B C33 112.9(2) . 1_655 ?
C40 Rb1B C33 106.38(18) . 1_655 ?
C15 Rb1B C33 86.96(16) . 1_655 ?
C20 Rb1B C33 77.74(17) . 1_655 ?
C39 Rb1B C33 81.76(15) . 1_655 ?
C48 Rb1B C33 74.19(16) . 1_655 ?
C13 Rb1B C33 122.4(2) . 1_655 ?
C35 Rb1B C33 115.84(19) . 1_655 ?
N1 Rb1B C16 102.1(2) . . ?
C14 Rb1B C16 41.24(11) . . ?
C40 Rb1B C16 170.3(3) . . ?
C15 Rb1B C16 22.66(9) . . ?
C20 Rb1B C16 64.16(14) . . ?
C39 Rb1B C16 156.2(2) . . ?
C48 Rb1B C16 133.6(2) . . ?
C13 Rb1B C16 46.99(11) . . ?
C35 Rb1B C16 147.1(3) . . ?
C33 Rb1B C16 75.83(15) 1_655 . ?
C1 N1 C12 103.8(2) . . ?
C1 N1 Rb1 128.4(2) . . ?
C12 N1 Rb1 126.7(2) . . ?
C1 N1 Rb1B 126.6(2) . . ?
C12 N1 Rb1B 127.8(2) . . ?
N1 C1 C2 127.0(3) . . ?
N1 C1 C6 113.7(3) . . ?
C2 C1 C6 119.1(3) . . ?
C16 C00S C18 118.2(3) . . ?
C16 C00S C23B 122.7(6) . . ?
C18 C00S C23B 117.8(6) . . ?
C16 C00S C23 121.8(3) . . ?
C18 C00S C23 119.9(3) . . ?
C16 C00S Rb1 78.7(2) . . ?
C18 C00S Rb1 74.5(2) . . ?
C23 C00S Rb1 112.9(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C13 122.9(3) . . ?
C1 C2 C13 119.1(3) . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C27 119.9(3) . . ?
C3 C4 C27 121.7(3) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 C7 133.5(3) . . ?
C1 C6 C7 105.0(3) . . ?
C8 C7 C12 120.8(3) . . ?
C8 C7 C6 134.5(3) . . ?
C12 C7 C6 104.5(3) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 C31 119.3(3) . . ?
C10 C9 C31 122.6(3) . . ?
C11 C10 C9 123.4(3) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C11 C12 117.8(3) . . ?
C10 C11 C35 122.1(3) . . ?
C12 C11 C35 120.0(3) . . ?
N1 C12 C11 127.5(3) . . ?
N1 C12 C7 113.0(3) . . ?
C11 C12 C7 119.4(3) . . ?
N1 C12 Rb1 36.04(14) . . ?
C11 C12 Rb1 91.67(19) . . ?
C7 C12 Rb1 147.9(2) . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 C2 122.3(3) . . ?
C18 C13 C2 119.3(3) . . ?
C14 C13 Rb1 77.99(19) . . ?
C18 C13 Rb1 81.6(2) . . ?
C2 C13 Rb1 107.5(2) . . ?
C14 C13 Rb1B 63.1(2) . . ?
C18 C13 Rb1B 96.5(2) . . ?
C2 C13 Rb1B 107.2(2) . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 Rb1B 92.7(3) . . ?
C15 C14 Rb1B 82.6(2) . . ?
C13 C14 Rb1 78.04(19) . . ?
C15 C14 Rb1 83.1(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
Rb1 C14 H14 109.8 . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C19 122.5(3) . . ?
C14 C15 C19 119.5(3) . . ?
C16 C15 Rb1B 96.5(3) . . ?
C14 C15 Rb1B 71.4(2) . . ?
C19 C15 Rb1B 100.8(3) . . ?
C16 C15 Rb1 81.3(2) . . ?
C14 C15 Rb1 73.3(2) . . ?
C19 C15 Rb1 114.7(2) . . ?
C15 C16 C00S 122.1(3) . . ?
C15 C16 Rb1 75.8(2) . . ?
C00S C16 Rb1 78.5(2) . . ?
C15 C16 Rb1B 60.8(2) . . ?
C00S C16 Rb1B 92.4(2) . . ?
C15 C16 H16 119.0 . . ?
C00S C16 H16 119.0 . . ?
Rb1 C16 H16 117.4 . . ?
C00S C18 C13 121.3(3) . . ?
C00S C18 Rb1 82.4(2) . . ?
C13 C18 Rb1 74.58(19) . . ?
C00S C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
Rb1 C18 H18 114.0 . . ?
C20 C19 C21 108.4(3) . . ?
C20 C19 C22 109.8(3) . . ?
C21 C19 C22 107.7(3) . . ?
C20 C19 C15 109.8(3) . . ?
C21 C19 C15 112.7(3) . . ?
C22 C19 C15 108.4(3) . . ?
C19 C20 Rb1B 99.8(3) . . ?
C19 C20 H20A 109.5 . . ?
Rb1B C20 H20A 48.2 . . ?
C19 C20 H20B 109.5 . . ?
Rb1B C20 H20B 148.8 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
Rb1B C20 H20C 69.0 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C26 109.1(6) . . ?
C25 C23 C24 109.0(5) . . ?
C26 C23 C24 107.6(6) . . ?
C25 C23 C00S 112.6(5) . . ?
C26 C23 C00S 108.3(5) . . ?
C24 C23 C00S 110.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25B C23B C26B 110.1(13) . . ?
C25B C23B C24B 108.8(13) . . ?
C26B C23B C24B 105.6(12) . . ?
C25B C23B C00S 108.3(15) . . ?
C26B C23B C00S 113.2(13) . . ?
C24B C23B C00S 110.8(13) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28 C27 C30 108.4(3) . . ?
C28 C27 C29 108.7(3) . . ?
C30 C27 C29 108.7(3) . . ?
C28 C27 C4 112.5(3) . . ?
C30 C27 C4 111.0(3) . . ?
C29 C27 C4 107.5(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 109.7(3) . . ?
C32 C31 C9 108.4(3) . . ?
C33 C31 C9 111.6(3) . . ?
C32 C31 C34 108.2(3) . . ?
C33 C31 C34 107.0(3) . . ?
C9 C31 C34 111.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 Rb1B 148.2(3) . 1_455 ?
C31 C33 Rb1 132.0(3) . 1_455 ?
C31 C33 H33A 109.5 . . ?
Rb1B C33 H33A 101.8 1_455 . ?
Rb1 C33 H33A 118.2 1_455 . ?
C31 C33 H33B 109.5 . . ?
Rb1B C33 H33B 63.1 1_455 . ?
Rb1 C33 H33B 60.0 1_455 . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
Rb1B C33 H33C 52.9 1_455 . ?
Rb1 C33 H33C 50.0 1_455 . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 118.6(3) . . ?
C40 C35 C11 121.5(3) . . ?
C36 C35 C11 119.8(3) . . ?
C40 C35 Rb1 78.6(2) . . ?
C36 C35 Rb1 82.73(19) . . ?
C11 C35 Rb1 107.2(2) . . ?
C40 C35 Rb1B 64.7(2) . . ?
C36 C35 Rb1B 97.8(2) . . ?
C11 C35 Rb1B 105.6(2) . . ?
C35 C36 C37 121.7(3) . . ?
C35 C36 Rb1 73.59(19) . . ?
C37 C36 Rb1 83.46(19) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
Rb1 C36 H36 114.0 . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 C41 122.8(3) . . ?
C36 C37 C41 119.2(3) . . ?
C38 C37 Rb1 79.73(19) . . ?
C36 C37 Rb1 73.66(19) . . ?
C41 C37 Rb1 117.6(2) . . ?
C37 C38 C39 122.3(3) . . ?
C37 C38 Rb1 77.97(18) . . ?
C39 C38 Rb1 75.48(19) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
Rb1 C38 H38 118.4 . . ?
C40 C39 C38 117.6(3) . . ?
C40 C39 C45 118.9(3) . . ?
C38 C39 C45 123.4(3) . . ?
C40 C39 Rb1B 70.0(2) . . ?
C38 C39 Rb1B 97.0(2) . . ?
C45 C39 Rb1B 103.1(2) . . ?
C40 C39 Rb1 71.72(19) . . ?
C38 C39 Rb1 81.77(19) . . ?
C45 C39 Rb1 117.4(2) . . ?
C35 C40 C39 121.7(3) . . ?
C35 C40 Rb1B 91.9(2) . . ?
C39 C40 Rb1B 85.4(2) . . ?
C35 C40 Rb1 77.45(19) . . ?
C39 C40 Rb1 84.9(2) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
Rb1 C40 H40 108.3 . . ?
C43 C41 C44 108.5(4) . . ?
C43 C41 C42 109.7(4) . . ?
C44 C41 C42 107.9(3) . . ?
C43 C41 C37 108.6(3) . . ?
C44 C41 C37 113.5(3) . . ?
C42 C41 C37 108.6(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C47 112.8(3) . . ?
C39 C45 C48 110.0(3) . . ?
C47 C45 C48 107.9(3) . . ?
C39 C45 C46 109.0(3) . . ?
C47 C45 C46 107.9(3) . . ?
C48 C45 C46 109.1(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 Rb1B 101.5(2) . . ?
C45 C48 H48A 109.5 . . ?
Rb1B C48 H48A 65.5 . . ?
C45 C48 H48B 109.5 . . ?
Rb1B C48 H48B 148.1 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
Rb1B C48 H48C 50.7 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 174.2(3) . . . . ?
Rb1 N1 C1 C2 5.9(5) . . . . ?
Rb1B N1 C1 C2 -20.4(5) . . . . ?
C12 N1 C1 C6 -0.7(3) . . . . ?
Rb1 N1 C1 C6 -169.0(2) . . . . ?
Rb1B N1 C1 C6 164.7(3) . . . . ?
N1 C1 C2 C3 -175.2(3) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
N1 C1 C2 C13 2.4(5) . . . . ?
C6 C1 C2 C13 177.1(3) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C13 C2 C3 C4 -178.6(3) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C2 C3 C4 C27 176.6(3) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C27 C4 C5 C6 -176.0(3) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C5 C6 C7 174.0(3) . . . . ?
N1 C1 C6 C5 176.6(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
N1 C1 C6 C7 0.9(4) . . . . ?
C2 C1 C6 C7 -174.4(3) . . . . ?
C5 C6 C7 C8 0.8(6) . . . . ?
C1 C6 C7 C8 175.7(3) . . . . ?
C5 C6 C7 C12 -175.6(3) . . . . ?
C1 C6 C7 C12 -0.7(3) . . . . ?
C12 C7 C8 C9 0.4(5) . . . . ?
C6 C7 C8 C9 -175.4(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C7 C8 C9 C31 175.6(3) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
C31 C9 C10 C11 -176.2(3) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C9 C10 C11 C35 177.0(3) . . . . ?
C1 N1 C12 C11 -175.4(3) . . . . ?
Rb1 N1 C12 C11 -6.8(4) . . . . ?
Rb1B N1 C12 C11 19.5(5) . . . . ?
C1 N1 C12 C7 0.2(3) . . . . ?
Rb1 N1 C12 C7 168.8(2) . . . . ?
Rb1B N1 C12 C7 -164.9(3) . . . . ?
C1 N1 C12 Rb1 -168.5(3) . . . . ?
C10 C11 C12 N1 175.4(3) . . . . ?
C35 C11 C12 N1 -0.9(5) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C35 C11 C12 C7 -176.2(3) . . . . ?
C10 C11 C12 Rb1 171.3(3) . . . . ?
C35 C11 C12 Rb1 -4.9(3) . . . . ?
C8 C7 C12 N1 -176.7(3) . . . . ?
C6 C7 C12 N1 0.3(4) . . . . ?
C8 C7 C12 C11 -0.7(5) . . . . ?
C6 C7 C12 C11 176.3(3) . . . . ?
C8 C7 C12 Rb1 -164.2(3) . . . . ?
C6 C7 C12 Rb1 12.8(5) . . . . ?
C3 C2 C13 C14 -102.7(4) . . . . ?
C1 C2 C13 C14 79.8(4) . . . . ?
C3 C2 C13 C18 80.6(4) . . . . ?
C1 C2 C13 C18 -96.8(4) . . . . ?
C3 C2 C13 Rb1 170.7(3) . . . . ?
C1 C2 C13 Rb1 -6.8(3) . . . . ?
C3 C2 C13 Rb1B -171.3(3) . . . . ?
C1 C2 C13 Rb1B 11.2(4) . . . . ?
C18 C13 C14 C15 -0.4(5) . . . . ?
C2 C13 C14 C15 -177.1(3) . . . . ?
Rb1 C13 C14 C15 -73.9(3) . . . . ?
Rb1B C13 C14 C15 -83.0(3) . . . . ?
C18 C13 C14 Rb1B 82.6(3) . . . . ?
C2 C13 C14 Rb1B -94.1(3) . . . . ?
C18 C13 C14 Rb1 73.4(3) . . . . ?
C2 C13 C14 Rb1 -103.3(3) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
Rb1B C14 C15 C16 -87.5(3) . . . . ?
Rb1 C14 C15 C16 -70.2(3) . . . . ?
C13 C14 C15 C19 -179.4(3) . . . . ?
Rb1B C14 C15 C19 92.1(3) . . . . ?
Rb1 C14 C15 C19 109.4(3) . . . . ?
C13 C14 C15 Rb1B 88.5(4) . . . . ?
C13 C14 C15 Rb1 71.2(3) . . . . ?
C14 C15 C16 C00S -0.5(5) . . . . ?
C19 C15 C16 C00S 179.8(3) . . . . ?
Rb1B C15 C16 C00S -72.9(4) . . . . ?
Rb1 C15 C16 C00S -66.3(3) . . . . ?
C14 C15 C16 Rb1 65.8(3) . . . . ?
C19 C15 C16 Rb1 -113.8(3) . . . . ?
C14 C15 C16 Rb1B 72.4(3) . . . . ?
C19 C15 C16 Rb1B -107.3(4) . . . . ?
C18 C00S C16 C15 -0.5(5) . . . . ?
C23B C00S C16 C15 -167.1(8) . . . . ?
C23 C00S C16 C15 175.1(4) . . . . ?
Rb1 C00S C16 C15 65.0(3) . . . . ?
C18 C00S C16 Rb1 -65.4(3) . . . . ?
C23 C00S C16 Rb1 110.1(4) . . . . ?
C18 C00S C16 Rb1B -57.1(3) . . . . ?
C23B C00S C16 Rb1B 136.3(8) . . . . ?
C16 C00S C18 C13 1.0(5) . . . . ?
C23B C00S C18 C13 168.3(8) . . . . ?
C23 C00S C18 C13 -174.6(4) . . . . ?
Rb1 C00S C18 C13 -66.7(3) . . . . ?
C16 C00S C18 Rb1 67.7(3) . . . . ?
C23 C00S C18 Rb1 -107.9(4) . . . . ?
C14 C13 C18 C00S -0.6(5) . . . . ?
C2 C13 C18 C00S 176.2(3) . . . . ?
Rb1 C13 C18 C00S 70.8(3) . . . . ?
Rb1B C13 C18 C00S 62.2(4) . . . . ?
C14 C13 C18 Rb1 -71.4(3) . . . . ?
C2 C13 C18 Rb1 105.4(3) . . . . ?
C16 C15 C19 C20 122.0(4) . . . . ?
C14 C15 C19 C20 -57.6(4) . . . . ?
Rb1B C15 C19 C20 17.0(3) . . . . ?
Rb1 C15 C19 C20 26.6(3) . . . . ?
C16 C15 C19 C21 1.1(5) . . . . ?
C14 C15 C19 C21 -178.5(4) . . . . ?
Rb1B C15 C19 C21 -103.9(3) . . . . ?
Rb1 C15 C19 C21 -94.3(3) . . . . ?
C16 C15 C19 C22 -118.1(4) . . . . ?
C14 C15 C19 C22 62.3(4) . . . . ?
Rb1B C15 C19 C22 136.9(3) . . . . ?
Rb1 C15 C19 C22 146.5(2) . . . . ?
C21 C19 C20 Rb1B 106.7(3) . . . . ?
C22 C19 C20 Rb1B -135.9(3) . . . . ?
C15 C19 C20 Rb1B -16.8(3) . . . . ?
C16 C00S C23 C25 9.9(8) . . . . ?
C18 C00S C23 C25 -174.7(5) . . . . ?
Rb1 C00S C23 C25 100.6(6) . . . . ?
C16 C00S C23 C26 130.6(5) . . . . ?
C18 C00S C23 C26 -53.9(7) . . . . ?
Rb1 C00S C23 C26 -138.7(5) . . . . ?
C16 C00S C23 C24 -112.0(5) . . . . ?
C18 C00S C23 C24 63.4(6) . . . . ?
Rb1 C00S C23 C24 -21.3(5) . . . . ?
C16 C00S C23B C25B -40.1(15) . . . . ?
C18 C00S C23B C25B 153.2(11) . . . . ?
C16 C00S C23B C26B 82.3(13) . . . . ?
C18 C00S C23B C26B -84.4(12) . . . . ?
C16 C00S C23B C24B -159.4(10) . . . . ?
C18 C00S C23B C24B 34.0(13) . . . . ?
C5 C4 C27 C28 -162.1(3) . . . . ?
C3 C4 C27 C28 23.4(4) . . . . ?
C5 C4 C27 C30 -40.5(4) . . . . ?
C3 C4 C27 C30 145.0(3) . . . . ?
C5 C4 C27 C29 78.2(4) . . . . ?
C3 C4 C27 C29 -96.3(4) . . . . ?
C8 C9 C31 C32 -74.3(4) . . . . ?
C10 C9 C31 C32 100.7(4) . . . . ?
C8 C9 C31 C33 46.7(4) . . . . ?
C10 C9 C31 C33 -138.4(4) . . . . ?
C8 C9 C31 C34 166.5(3) . . . . ?
C10 C9 C31 C34 -18.5(5) . . . . ?
C32 C31 C33 Rb1B -15.7(7) . . . 1_455 ?
C9 C31 C33 Rb1B -136.0(4) . . . 1_455 ?
C34 C31 C33 Rb1B 101.5(5) . . . 1_455 ?
C32 C31 C33 Rb1 -12.3(5) . . . 1_455 ?
C9 C31 C33 Rb1 -132.6(3) . . . 1_455 ?
C34 C31 C33 Rb1 104.9(3) . . . 1_455 ?
C10 C11 C35 C40 102.7(4) . . . . ?
C12 C11 C35 C40 -81.3(4) . . . . ?
C10 C11 C35 C36 -78.9(4) . . . . ?
C12 C11 C35 C36 97.1(4) . . . . ?
C10 C11 C35 Rb1 -170.3(2) . . . . ?
C12 C11 C35 Rb1 5.7(3) . . . . ?
C10 C11 C35 Rb1B 172.3(3) . . . . ?
C12 C11 C35 Rb1B -11.7(4) . . . . ?
C40 C35 C36 C37 1.5(5) . . . . ?
C11 C35 C36 C37 -176.9(3) . . . . ?
Rb1 C35 C36 C37 -71.2(3) . . . . ?
Rb1B C35 C36 C37 -63.9(3) . . . . ?
C40 C35 C36 Rb1 72.8(3) . . . . ?
C11 C35 C36 Rb1 -105.7(3) . . . . ?
C35 C36 C37 C38 -2.4(5) . . . . ?
Rb1 C36 C37 C38 -68.5(3) . . . . ?
C35 C36 C37 C41 179.0(3) . . . . ?
Rb1 C36 C37 C41 112.9(3) . . . . ?
C35 C36 C37 Rb1 66.1(3) . . . . ?
C36 C37 C38 C39 1.2(5) . . . . ?
C41 C37 C38 C39 179.7(3) . . . . ?
Rb1 C37 C38 C39 -64.0(3) . . . . ?
C36 C37 C38 Rb1 65.2(3) . . . . ?
C41 C37 C38 Rb1 -116.3(3) . . . . ?
C37 C38 C39 C40 0.9(5) . . . . ?
Rb1 C38 C39 C40 -64.3(3) . . . . ?
C37 C38 C39 C45 -177.3(3) . . . . ?
Rb1 C38 C39 C45 117.5(3) . . . . ?
C37 C38 C39 Rb1B 71.9(3) . . . . ?
C37 C38 C39 Rb1 65.2(3) . . . . ?
C36 C35 C40 C39 0.7(5) . . . . ?
C11 C35 C40 C39 179.1(3) . . . . ?
Rb1 C35 C40 C39 75.8(3) . . . . ?
Rb1B C35 C40 C39 85.7(3) . . . . ?
C36 C35 C40 Rb1B -85.0(3) . . . . ?
C11 C35 C40 Rb1B 93.4(3) . . . . ?
C36 C35 C40 Rb1 -75.1(3) . . . . ?
C11 C35 C40 Rb1 103.3(3) . . . . ?
C38 C39 C40 C35 -1.9(5) . . . . ?
C45 C39 C40 C35 176.4(3) . . . . ?
Rb1B C39 C40 C35 -89.4(4) . . . . ?
Rb1 C39 C40 C35 -71.8(3) . . . . ?
C38 C39 C40 Rb1B 87.5(3) . . . . ?
C45 C39 C40 Rb1B -94.2(3) . . . . ?
C38 C39 C40 Rb1 69.9(3) . . . . ?
C45 C39 C40 Rb1 -111.8(3) . . . . ?
C38 C37 C41 C43 -115.7(4) . . . . ?
C36 C37 C41 C43 62.8(5) . . . . ?
Rb1 C37 C41 C43 148.7(3) . . . . ?
C38 C37 C41 C44 5.0(5) . . . . ?
C36 C37 C41 C44 -176.5(3) . . . . ?
Rb1 C37 C41 C44 -90.6(3) . . . . ?
C38 C37 C41 C42 125.0(4) . . . . ?
C36 C37 C41 C42 -56.5(4) . . . . ?
Rb1 C37 C41 C42 29.4(4) . . . . ?
C40 C39 C45 C47 -178.7(3) . . . . ?
C38 C39 C45 C47 -0.5(5) . . . . ?
Rb1B C39 C45 C47 107.2(3) . . . . ?
Rb1 C39 C45 C47 98.0(3) . . . . ?
C40 C39 C45 C48 60.7(4) . . . . ?
C38 C39 C45 C48 -121.1(4) . . . . ?
Rb1B C39 C45 C48 -13.4(3) . . . . ?
Rb1 C39 C45 C48 -22.5(3) . . . . ?
C40 C39 C45 C46 -58.9(4) . . . . ?
C38 C39 C45 C46 119.3(4) . . . . ?
Rb1B C39 C45 C46 -133.0(3) . . . . ?
Rb1 C39 C45 C46 -142.1(2) . . . . ?
C39 C45 C48 Rb1B 13.2(3) . . . . ?
C47 C45 C48 Rb1B -110.3(3) . . . . ?
C46 C45 C48 Rb1B 132.7(3) . . . . ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.088

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MM41_1
_database_code_depnum_ccdc_archive 'CCDC 2206684'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H71 N Na'
_chemical_formula_sum            'C51 H71 N Na'
_chemical_formula_weight         721.07

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7532(5)
_cell_length_b                   15.1802(4)
_cell_length_c                   22.6005(7)
_cell_angle_alpha                82.972(2)
_cell_angle_beta                 84.666(2)
_cell_angle_gamma                66.072(2)
_cell_volume                     4586.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    44601
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      29.60

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.7554
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 214 frames, detector distance = 100 mm
;
_diffrn_reflns_number            26607
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measured_fraction_theta_full 0.871
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_Laue_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.871
_reflns_number_total             18393
_reflns_number_gt                12907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+1.3848P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18393
_refine_ls_number_parameters     1197
_refine_ls_number_restraints     984
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1654
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.60264(6) 0.77757(6) 0.31189(4) 0.0537(2) Uani 1 1 d . . . . .
Na2 Na 0.77441(6) 0.54132(6) 0.22252(3) 0.04750(19) Uani 1 1 d . . . . .
N1 N 0.60927(11) 0.61996(10) 0.32265(6) 0.0335(3) Uani 1 1 d . . . . .
N2 N 0.76135(11) 0.69827(11) 0.19238(6) 0.0357(3) Uani 1 1 d . . . . .
C1 C 0.56024(12) 0.61152(12) 0.27582(7) 0.0325(3) Uani 1 1 d . . . . .
C2 C 0.47391(13) 0.68230(13) 0.24915(8) 0.0358(4) Uani 1 1 d . . . . .
C3 C 0.43276(14) 0.65374(14) 0.20599(8) 0.0390(4) Uani 1 1 d . . . . .
H3 H 0.375363 0.700852 0.187610 0.047 Uiso 1 1 calc R U . . .
C4 C 0.47070(14) 0.55964(14) 0.18787(8) 0.0387(4) Uani 1 1 d . . . . .
C5 C 0.55570(13) 0.49134(13) 0.21361(8) 0.0368(4) Uani 1 1 d . . . . .
H5 H 0.583841 0.427527 0.201538 0.044 Uiso 1 1 calc R U . . .
C6 C 0.60030(13) 0.51595(12) 0.25732(7) 0.0332(3) Uani 1 1 d . . . . .
C7 C 0.67889(13) 0.46009(12) 0.29731(7) 0.0330(3) Uani 1 1 d . . . . .
C8 C 0.74165(13) 0.36146(12) 0.30538(8) 0.0356(4) Uani 1 1 d . . . . .
H8 H 0.744547 0.319049 0.276970 0.043 Uiso 1 1 calc R U . . .
C9 C 0.79909(13) 0.32619(13) 0.35460(8) 0.0367(4) Uani 1 1 d . . . . .
C10 C 0.78908(13) 0.39127(13) 0.39677(8) 0.0365(4) Uani 1 1 d . . . . .
H10 H 0.824580 0.366032 0.432202 0.044 Uiso 1 1 calc R U . . .
C11 C 0.73087(12) 0.48947(12) 0.38979(7) 0.0331(3) Uani 1 1 d . . . . .
C12 C 0.67671(12) 0.52674(12) 0.33731(7) 0.0319(3) Uani 1 1 d . . . . .
C13 C 0.41979(13) 0.77960(13) 0.27103(8) 0.0368(4) Uani 1 1 d . . . . .
C14 C 0.41242(14) 0.79042(13) 0.33203(8) 0.0381(4) Uani 1 1 d . . . . .
H14 H 0.446085 0.735700 0.358857 0.046 Uiso 1 1 calc R U . . .
C15 C 0.35732(15) 0.87881(14) 0.35452(9) 0.0438(4) Uani 1 1 d . . . . .
C16 C 0.30502(16) 0.95734(14) 0.31418(10) 0.0501(5) Uani 1 1 d . . . . .
H16 H 0.266401 1.018263 0.328856 0.060 Uiso 1 1 calc R U . . .
C17 C 0.30784(15) 0.94897(14) 0.25362(10) 0.0473(5) Uani 1 1 d . . . . .
C18 C 0.36792(14) 0.86066(14) 0.23255(9) 0.0429(4) Uani 1 1 d . . . . .
H18 H 0.373995 0.855106 0.190817 0.051 Uiso 1 1 calc R U . . .
C19 C 0.35293(18) 0.89258(16) 0.42083(10) 0.0541(5) Uani 1 1 d . . . . .
C20 C 0.4004(3) 0.79615(19) 0.45899(11) 0.0820(9) Uani 1 1 d . . . . .
H20A H 0.365965 0.754469 0.454056 0.123 Uiso 1 1 calc R U . . .
H20B H 0.395173 0.808191 0.501054 0.123 Uiso 1 1 calc R U . . .
H20C H 0.470574 0.764129 0.446266 0.123 Uiso 1 1 calc R U . . .
C21 C 0.4110(2) 0.9551(2) 0.42727(14) 0.0765(8) Uani 1 1 d . . . . .
H21A H 0.479686 0.922428 0.412082 0.115 Uiso 1 1 calc R U . . .
H21B H 0.410402 0.964540 0.469453 0.115 Uiso 1 1 calc R U . . .
H21C H 0.379799 1.018106 0.404378 0.115 Uiso 1 1 calc R U . . .
C22 C 0.2459(2) 0.94416(18) 0.44459(11) 0.0622(6) Uani 1 1 d . . . . .
H22A H 0.215573 1.007858 0.422324 0.093 Uiso 1 1 calc R U . . .
H22B H 0.245480 0.952169 0.487003 0.093 Uiso 1 1 calc R U . . .
H22C H 0.208126 0.905510 0.439675 0.093 Uiso 1 1 calc R U . . .
C23 C 0.2421(6) 1.0305(7) 0.2067(5) 0.0522(12) Uani 0.63(3) 1 d D U P A 1
C24 C 0.3085(9) 1.0612(11) 0.1601(6) 0.0579(17) Uani 0.63(3) 1 d D U P A 1
H24A H 0.351814 1.005462 0.138734 0.087 Uiso 0.63(3) 1 calc R U P A 1
H24B H 0.349170 1.085066 0.179973 0.087 Uiso 0.63(3) 1 calc R U P A 1
H24C H 0.266997 1.112653 0.131634 0.087 Uiso 0.63(3) 1 calc R U P A 1
C25 C 0.1738(8) 1.1197(8) 0.2379(5) 0.074(2) Uani 0.63(3) 1 d D U P A 1
H25A H 0.132828 1.169539 0.208487 0.111 Uiso 0.63(3) 1 calc R U P A 1
H25B H 0.213960 1.145079 0.257086 0.111 Uiso 0.63(3) 1 calc R U P A 1
H25C H 0.130733 1.101742 0.268227 0.111 Uiso 0.63(3) 1 calc R U P A 1
C26 C 0.1789(7) 0.9937(7) 0.1747(6) 0.073(2) Uani 0.63(3) 1 d D U P A 1
H26A H 0.137134 1.045726 0.146692 0.109 Uiso 0.63(3) 1 calc R U P A 1
H26B H 0.136691 0.972968 0.204179 0.109 Uiso 0.63(3) 1 calc R U P A 1
H26C H 0.222510 0.938747 0.152819 0.109 Uiso 0.63(3) 1 calc R U P A 1
C23B C 0.2433(11) 1.0377(12) 0.2172(9) 0.0522(12) Uani 0.37(3) 1 d D U P A 2
C24B C 0.3026(16) 1.0553(19) 0.1614(11) 0.073(4) Uani 0.37(3) 1 d D U P A 2
H24D H 0.332888 0.996152 0.140830 0.109 Uiso 0.37(3) 1 calc R U P A 2
H24E H 0.354829 1.073393 0.172818 0.109 Uiso 0.37(3) 1 calc R U P A 2
H24F H 0.258257 1.107796 0.134659 0.109 Uiso 0.37(3) 1 calc R U P A 2
C25B C 0.1976(15) 1.1307(11) 0.2491(9) 0.077(3) Uani 0.37(3) 1 d D U P A 2
H25D H 0.155290 1.183931 0.221932 0.115 Uiso 0.37(3) 1 calc R U P A 2
H25E H 0.250626 1.146701 0.261461 0.115 Uiso 0.37(3) 1 calc R U P A 2
H25F H 0.157549 1.120933 0.284395 0.115 Uiso 0.37(3) 1 calc R U P A 2
C26B C 0.1603(12) 1.0123(12) 0.1987(11) 0.077(3) Uani 0.37(3) 1 d D U P A 2
H26D H 0.189401 0.950940 0.180338 0.116 Uiso 0.37(3) 1 calc R U P A 2
H26E H 0.119665 1.063678 0.169893 0.116 Uiso 0.37(3) 1 calc R U P A 2
H26F H 0.118670 1.005953 0.233968 0.116 Uiso 0.37(3) 1 calc R U P A 2
C27 C 0.41783(16) 0.53065(16) 0.14297(9) 0.0455(4) Uani 1 1 d . . . . .
C28 C 0.3198(2) 0.6125(2) 0.12479(12) 0.0684(7) Uani 1 1 d . . . . .
H28A H 0.288595 0.590382 0.096689 0.103 Uiso 1 1 calc R U . . .
H28B H 0.332505 0.668199 0.105719 0.103 Uiso 1 1 calc R U . . .
H28C H 0.275534 0.631347 0.160305 0.103 Uiso 1 1 calc R U . . .
C29 C 0.3945(2) 0.4447(2) 0.17032(12) 0.0712(8) Uani 1 1 d . . . . .
H29A H 0.351587 0.462299 0.206489 0.107 Uiso 1 1 calc R U . . .
H29B H 0.456414 0.389513 0.180512 0.107 Uiso 1 1 calc R U . . .
H29C H 0.360460 0.427030 0.141498 0.107 Uiso 1 1 calc R U . . .
C30 C 0.4857(2) 0.5023(2) 0.08716(10) 0.0669(7) Uani 1 1 d . . . . .
H30A H 0.450603 0.488712 0.057085 0.100 Uiso 1 1 calc R U . . .
H30B H 0.545352 0.444430 0.097408 0.100 Uiso 1 1 calc R U . . .
H30C H 0.504902 0.555626 0.071154 0.100 Uiso 1 1 calc R U . . .
C31 C 0.8670(3) 0.2179(4) 0.36526(16) 0.0440(5) Uani 0.793(6) 1 d D U P B 1
C32 C 0.8912(4) 0.1672(3) 0.30811(17) 0.0767(13) Uani 0.793(6) 1 d D U P B 1
H32A H 0.918192 0.202325 0.277190 0.115 Uiso 0.793(6) 1 calc R U P B 1
H32B H 0.830612 0.165905 0.294537 0.115 Uiso 0.793(6) 1 calc R U P B 1
H32C H 0.940361 0.100783 0.315852 0.115 Uiso 0.793(6) 1 calc R U P B 1
C33 C 0.8134(3) 0.1715(3) 0.4116(2) 0.0839(15) Uani 0.793(6) 1 d D U P B 1
H33A H 0.750344 0.179177 0.396198 0.126 Uiso 0.793(6) 1 calc R U P B 1
H33B H 0.800319 0.203126 0.448558 0.126 Uiso 0.793(6) 1 calc R U P B 1
H33C H 0.854978 0.102471 0.419579 0.126 Uiso 0.793(6) 1 calc R U P B 1
C34 C 0.9660(3) 0.2028(2) 0.3895(2) 0.0682(11) Uani 0.793(6) 1 d D U P B 1
H34A H 1.001710 0.231416 0.359976 0.102 Uiso 0.793(6) 1 calc R U P B 1
H34B H 1.005889 0.133340 0.397341 0.102 Uiso 0.793(6) 1 calc R U P B 1
H34C H 0.953807 0.233970 0.426579 0.102 Uiso 0.793(6) 1 calc R U P B 1
C31B C 0.8595(11) 0.2167(14) 0.3702(6) 0.0440(5) Uani 0.207(6) 1 d D U P B 2
C32B C 0.9333(12) 0.1827(12) 0.3179(7) 0.077(4) Uani 0.207(6) 1 d D U P B 2
H32D H 0.962675 0.111812 0.320721 0.116 Uiso 0.207(6) 1 calc R U P B 2
H32E H 0.985762 0.206478 0.318666 0.116 Uiso 0.207(6) 1 calc R U P B 2
H32F H 0.899045 0.207924 0.280454 0.116 Uiso 0.207(6) 1 calc R U P B 2
C33B C 0.7909(9) 0.1628(8) 0.3762(7) 0.058(3) Uani 0.207(6) 1 d D U P B 2
H33D H 0.751436 0.180398 0.340693 0.088 Uiso 0.207(6) 1 calc R U P B 2
H33E H 0.746403 0.180508 0.411725 0.088 Uiso 0.207(6) 1 calc R U P B 2
H33F H 0.830715 0.092875 0.379863 0.088 Uiso 0.207(6) 1 calc R U P B 2
C34B C 0.9185(11) 0.1920(9) 0.4263(7) 0.070(3) Uani 0.207(6) 1 d D U P B 2
H34D H 0.962430 0.123060 0.429565 0.105 Uiso 0.207(6) 1 calc R U P B 2
H34E H 0.872682 0.206402 0.461485 0.105 Uiso 0.207(6) 1 calc R U P B 2
H34F H 0.958424 0.230690 0.423851 0.105 Uiso 0.207(6) 1 calc R U P B 2
C35 C 0.71278(13) 0.54884(12) 0.44104(7) 0.0342(3) Uani 1 1 d . . . . .
C36 C 0.66378(13) 0.52567(13) 0.49232(8) 0.0368(4) Uani 1 1 d . . . . .
H36 H 0.644379 0.472990 0.493219 0.044 Uiso 1 1 calc R U . . .
C37 C 0.64248(14) 0.57689(13) 0.54198(8) 0.0373(4) Uani 1 1 d . . . . .
C38 C 0.67586(14) 0.65145(14) 0.53987(8) 0.0401(4) Uani 1 1 d . . . . .
H38 H 0.662910 0.687018 0.573686 0.048 Uiso 1 1 calc R U . . .
C39 C 0.72720(14) 0.67544(13) 0.49021(8) 0.0383(4) Uani 1 1 d . . . . .
C40 C 0.74258(14) 0.62508(13) 0.44006(8) 0.0370(4) Uani 1 1 d . . . . .
H40 H 0.773790 0.643022 0.404772 0.044 Uiso 1 1 calc R U . . .
C41 C 0.5797(3) 0.5553(2) 0.59562(18) 0.0391(5) Uani 0.808(3) 1 d D U P C 1
C42 C 0.4755(2) 0.6349(2) 0.59387(13) 0.0562(7) Uani 0.808(3) 1 d D U P C 1
H42A H 0.478928 0.697634 0.595747 0.084 Uiso 0.808(3) 1 calc R U P C 1
H42B H 0.434732 0.622704 0.628017 0.084 Uiso 0.808(3) 1 calc R U P C 1
H42C H 0.445682 0.635670 0.556720 0.084 Uiso 0.808(3) 1 calc R U P C 1
C43 C 0.5708(2) 0.4581(2) 0.59516(12) 0.0514(7) Uani 0.808(3) 1 d D U P C 1
H43A H 0.537284 0.459171 0.559488 0.077 Uiso 0.808(3) 1 calc R U P C 1
H43B H 0.532310 0.447374 0.630912 0.077 Uiso 0.808(3) 1 calc R U P C 1
H43C H 0.637285 0.405801 0.594801 0.077 Uiso 0.808(3) 1 calc R U P C 1
C44 C 0.6255(2) 0.5520(3) 0.65414(11) 0.0593(8) Uani 0.808(3) 1 d D U P C 1
H44A H 0.692089 0.499939 0.655398 0.089 Uiso 0.808(3) 1 calc R U P C 1
H44B H 0.583790 0.539890 0.687768 0.089 Uiso 0.808(3) 1 calc R U P C 1
H44C H 0.629983 0.614030 0.656826 0.089 Uiso 0.808(3) 1 calc R U P C 1
C41B C 0.5819(10) 0.5638(9) 0.5986(7) 0.0391(5) Uani 0.192(3) 1 d D U P C 2
C42B C 0.4892(8) 0.5595(10) 0.5772(5) 0.058(3) Uani 0.192(3) 1 d D U P C 2
H42D H 0.453112 0.619259 0.552373 0.087 Uiso 0.192(3) 1 calc R U P C 2
H42E H 0.446445 0.552503 0.611752 0.087 Uiso 0.192(3) 1 calc R U P C 2
H42F H 0.508164 0.503990 0.553735 0.087 Uiso 0.192(3) 1 calc R U P C 2
C43B C 0.6428(8) 0.4649(8) 0.6306(5) 0.056(3) Uani 0.192(3) 1 d D U P C 2
H43D H 0.656389 0.414324 0.603877 0.084 Uiso 0.192(3) 1 calc R U P C 2
H43E H 0.605304 0.452871 0.666514 0.084 Uiso 0.192(3) 1 calc R U P C 2
H43F H 0.705646 0.464211 0.641883 0.084 Uiso 0.192(3) 1 calc R U P C 2
C44B C 0.5537(10) 0.6401(8) 0.6428(5) 0.062(3) Uani 0.192(3) 1 d D U P C 2
H44D H 0.614087 0.639298 0.658117 0.094 Uiso 0.192(3) 1 calc R U P C 2
H44E H 0.512616 0.625872 0.676024 0.094 Uiso 0.192(3) 1 calc R U P C 2
H44F H 0.516365 0.704160 0.622641 0.094 Uiso 0.192(3) 1 calc R U P C 2
C45 C 0.76627(16) 0.75521(14) 0.48919(9) 0.0446(4) Uani 1 1 d . . . . .
C46 C 0.7596(2) 0.78868(17) 0.55113(10) 0.0567(6) Uani 1 1 d . . . . .
H46A H 0.789101 0.836400 0.549083 0.085 Uiso 1 1 calc R U . . .
H46B H 0.795594 0.732965 0.578959 0.085 Uiso 1 1 calc R U . . .
H46C H 0.689789 0.818127 0.565084 0.085 Uiso 1 1 calc R U . . .
C47 C 0.87577(18) 0.71759(18) 0.46694(10) 0.0561(5) Uani 1 1 d . . . . .
H47A H 0.881523 0.701432 0.425699 0.084 Uiso 1 1 calc R U . . .
H47B H 0.914526 0.659631 0.492356 0.084 Uiso 1 1 calc R U . . .
H47C H 0.901123 0.767716 0.468560 0.084 Uiso 1 1 calc R U . . .
C48 C 0.7054(2) 0.84189(17) 0.44739(12) 0.0680(7) Uani 1 1 d . . . . .
H48A H 0.709935 0.821621 0.407299 0.102 Uiso 1 1 calc R U . . .
H48B H 0.731211 0.892324 0.445818 0.102 Uiso 1 1 calc R U . . .
H48C H 0.635818 0.867424 0.462205 0.102 Uiso 1 1 calc R U . . .
C49 C 0.69967(13) 0.71483(13) 0.14599(8) 0.0349(4) Uani 1 1 d . . . . .
C50 C 0.70871(13) 0.65006(13) 0.10386(8) 0.0365(4) Uani 1 1 d . . . . .
C51 C 0.63863(14) 0.68122(13) 0.06041(8) 0.0395(4) Uani 1 1 d . . . . .
H51 H 0.642936 0.637335 0.032630 0.047 Uiso 1 1 calc R U . . .
C52 C 0.56137(14) 0.77467(14) 0.05538(8) 0.0408(4) Uani 1 1 d . . . . .
C53 C 0.55441(14) 0.83751(13) 0.09706(8) 0.0392(4) Uani 1 1 d . . . . .
H53 H 0.503319 0.900849 0.094766 0.047 Uiso 1 1 calc R U . . .
C54 C 0.62177(14) 0.80852(13) 0.14231(8) 0.0368(4) Uani 1 1 d . . . . .
C55 C 0.63771(13) 0.85528(13) 0.18970(8) 0.0376(4) Uani 1 1 d . . . . .
C56 C 0.59007(14) 0.94804(14) 0.20837(9) 0.0426(4) Uani 1 1 d . . . . .
H56 H 0.531877 0.992996 0.189697 0.051 Uiso 1 1 calc R U . . .
C57 C 0.62725(15) 0.97527(14) 0.25428(9) 0.0440(4) Uani 1 1 d . . . . .
C58 C 0.71433(15) 0.90606(14) 0.28004(9) 0.0418(4) Uani 1 1 d . . . . .
H58 H 0.739676 0.924409 0.311414 0.050 Uiso 1 1 calc R U . . .
C59 C 0.76597(13) 0.81273(13) 0.26287(8) 0.0366(4) Uani 1 1 d . . . . .
C60 C 0.72531(13) 0.78472(13) 0.21722(8) 0.0354(4) Uani 1 1 d . . . . .
C61 C 0.79367(13) 0.55411(13) 0.10367(8) 0.0366(4) Uani 1 1 d . . . . .
C62 C 0.89020(14) 0.54760(13) 0.10974(8) 0.0383(4) Uani 1 1 d . . . . .
H62 H 0.899377 0.604416 0.115303 0.046 Uiso 1 1 calc R U . . .
C63 C 0.97257(14) 0.46040(14) 0.10784(8) 0.0386(4) Uani 1 1 d . . . . .
C64 C 0.95661(14) 0.37776(14) 0.10018(8) 0.0415(4) Uani 1 1 d . . . . .
H64 H 1.012178 0.317609 0.098563 0.050 Uiso 1 1 calc R U . . .
C65 C 0.86200(14) 0.38063(13) 0.09483(8) 0.0399(4) Uani 1 1 d . . . . .
C66 C 0.78079(14) 0.46994(13) 0.09715(8) 0.0386(4) Uani 1 1 d . . . . .
H66 H 0.715697 0.473105 0.094216 0.046 Uiso 1 1 calc R U . . .
C67 C 1.07861(14) 0.45510(15) 0.10998(9) 0.0447(4) Uani 1 1 d . . . . .
C68 C 1.07865(17) 0.54306(17) 0.13677(11) 0.0574(5) Uani 1 1 d . . . . .
H68A H 1.045713 0.601628 0.110198 0.086 Uiso 1 1 calc R U . . .
H68B H 1.147233 0.534426 0.141368 0.086 Uiso 1 1 calc R U . . .
H68C H 1.043023 0.549387 0.175888 0.086 Uiso 1 1 calc R U . . .
C69 C 1.14380(16) 0.36308(17) 0.14681(11) 0.0545(5) Uani 1 1 d . . . . .
H69A H 1.151719 0.306264 0.127021 0.082 Uiso 1 1 calc R U . . .
H69B H 1.112316 0.359982 0.186702 0.082 Uiso 1 1 calc R U . . .
H69C H 1.209083 0.364091 0.150271 0.082 Uiso 1 1 calc R U . . .
C70 C 1.12426(18) 0.4526(2) 0.04619(10) 0.0657(7) Uani 1 1 d . . . . .
H70A H 1.124751 0.396391 0.028718 0.099 Uiso 1 1 calc R U . . .
H70B H 1.192427 0.447785 0.046902 0.099 Uiso 1 1 calc R U . . .
H70C H 1.084795 0.511962 0.022126 0.099 Uiso 1 1 calc R U . . .
C71 C 0.8451(2) 0.2900(2) 0.08501(13) 0.0465(4) Uani 0.926(3) 1 d D U P D 1
C72 C 0.9403(2) 0.20001(18) 0.08364(16) 0.0745(9) Uani 0.926(3) 1 d D U P D 1
H72A H 0.985173 0.209677 0.051199 0.112 Uiso 0.926(3) 1 calc R U P D 1
H72B H 0.925296 0.144789 0.077053 0.112 Uiso 0.926(3) 1 calc R U P D 1
H72C H 0.972010 0.187241 0.121775 0.112 Uiso 0.926(3) 1 calc R U P D 1
C73 C 0.7954(3) 0.3081(2) 0.02539(13) 0.0712(8) Uani 0.926(3) 1 d D U P D 1
H73A H 0.840476 0.316383 -0.007360 0.107 Uiso 0.926(3) 1 calc R U P D 1
H73B H 0.733883 0.366673 0.025690 0.107 Uiso 0.926(3) 1 calc R U P D 1
H73C H 0.780028 0.252645 0.019800 0.107 Uiso 0.926(3) 1 calc R U P D 1
C74 C 0.7739(3) 0.2733(2) 0.13468(13) 0.0680(8) Uani 0.926(3) 1 d D U P D 1
H74A H 0.710683 0.330066 0.134276 0.102 Uiso 0.926(3) 1 calc R U P D 1
H74B H 0.803209 0.262865 0.173426 0.102 Uiso 0.926(3) 1 calc R U P D 1
H74C H 0.762230 0.216158 0.128046 0.102 Uiso 0.926(3) 1 calc R U P D 1
C71B C 0.8447(19) 0.290(2) 0.0879(11) 0.0465(4) Uani 0.074(3) 1 d D U P D 2
C72B C 0.897(2) 0.253(2) 0.0296(11) 0.066(5) Uani 0.074(3) 1 d D U P D 2
H72D H 0.856446 0.228239 0.009932 0.099 Uiso 0.074(3) 1 calc R U P D 2
H72E H 0.961671 0.200900 0.037398 0.099 Uiso 0.074(3) 1 calc R U P D 2
H72F H 0.905318 0.305939 0.003626 0.099 Uiso 0.074(3) 1 calc R U P D 2
C73B C 0.7358(18) 0.304(2) 0.0874(14) 0.057(4) Uani 0.074(3) 1 d D U P D 2
H73D H 0.705458 0.345834 0.052015 0.085 Uiso 0.074(3) 1 calc R U P D 2
H73E H 0.699721 0.333052 0.123428 0.085 Uiso 0.074(3) 1 calc R U P D 2
H73F H 0.732641 0.240487 0.086589 0.085 Uiso 0.074(3) 1 calc R U P D 2
C74B C 0.892(2) 0.218(2) 0.1413(12) 0.067(5) Uani 0.074(3) 1 d D U P D 2
H74D H 0.963895 0.197568 0.137885 0.100 Uiso 0.074(3) 1 calc R U P D 2
H74E H 0.875683 0.161045 0.141732 0.100 Uiso 0.074(3) 1 calc R U P D 2
H74F H 0.865463 0.248646 0.178386 0.100 Uiso 0.074(3) 1 calc R U P D 2
C75 C 0.4963(8) 0.8082(7) 0.0022(6) 0.0479(5) Uani 0.389(10) 1 d D U P E 1
C76 C 0.4714(10) 0.7286(8) -0.0166(6) 0.074(3) Uani 0.389(10) 1 d D U P E 1
H76A H 0.428145 0.753957 -0.050470 0.112 Uiso 0.389(10) 1 calc R U P E 1
H76B H 0.437292 0.705153 0.016818 0.112 Uiso 0.389(10) 1 calc R U P E 1
H76C H 0.532741 0.675123 -0.028405 0.112 Uiso 0.389(10) 1 calc R U P E 1
C77 C 0.5500(8) 0.8442(9) -0.0494(4) 0.078(2) Uani 0.389(10) 1 d D U P E 1
H77A H 0.610205 0.790057 -0.061875 0.116 Uiso 0.389(10) 1 calc R U P E 1
H77B H 0.568210 0.894064 -0.036701 0.116 Uiso 0.389(10) 1 calc R U P E 1
H77C H 0.506355 0.871621 -0.083007 0.116 Uiso 0.389(10) 1 calc R U P E 1
C78 C 0.3960(7) 0.8893(8) 0.0165(5) 0.084(3) Uani 0.389(10) 1 d D U P E 1
H78A H 0.350436 0.899055 -0.014898 0.126 Uiso 0.389(10) 1 calc R U P E 1
H78B H 0.405117 0.949241 0.018683 0.126 Uiso 0.389(10) 1 calc R U P E 1
H78C H 0.368320 0.871440 0.054921 0.126 Uiso 0.389(10) 1 calc R U P E 1
C75B C 0.4882(5) 0.8086(5) 0.0039(4) 0.0479(5) Uani 0.611(10) 1 d D U P E 2
C76B C 0.5049(7) 0.7286(5) -0.0351(4) 0.081(2) Uani 0.611(10) 1 d D U P E 2
H76D H 0.454049 0.751730 -0.064876 0.121 Uiso 0.611(10) 1 calc R U P E 2
H76E H 0.500738 0.672620 -0.010328 0.121 Uiso 0.611(10) 1 calc R U P E 2
H76F H 0.570756 0.709772 -0.055450 0.121 Uiso 0.611(10) 1 calc R U P E 2
C77B C 0.4987(6) 0.8938(5) -0.0343(3) 0.0756(17) Uani 0.611(10) 1 d D U P E 2
H77D H 0.567100 0.874464 -0.050770 0.113 Uiso 0.611(10) 1 calc R U P E 2
H77E H 0.482651 0.947526 -0.009673 0.113 Uiso 0.611(10) 1 calc R U P E 2
H77F H 0.453145 0.914318 -0.066939 0.113 Uiso 0.611(10) 1 calc R U P E 2
C78B C 0.3813(4) 0.8417(6) 0.0306(3) 0.0774(16) Uani 0.611(10) 1 d D U P E 2
H78D H 0.335090 0.859593 -0.001549 0.116 Uiso 0.611(10) 1 calc R U P E 2
H78E H 0.366179 0.897885 0.052937 0.116 Uiso 0.611(10) 1 calc R U P E 2
H78F H 0.374293 0.788912 0.057581 0.116 Uiso 0.611(10) 1 calc R U P E 2
C79 C 0.5812(3) 1.0787(3) 0.27316(16) 0.0553(5) Uani 0.898(4) 1 d D U P F 1
C80 C 0.4716(3) 1.1300(2) 0.2605(2) 0.0998(14) Uani 0.898(4) 1 d D U P F 1
H80A H 0.463697 1.137175 0.217362 0.150 Uiso 0.898(4) 1 calc R U P F 1
H80B H 0.444715 1.194100 0.275441 0.150 Uiso 0.898(4) 1 calc R U P F 1
H80C H 0.435725 1.091841 0.280507 0.150 Uiso 0.898(4) 1 calc R U P F 1
C81 C 0.6369(4) 1.1351(2) 0.2375(2) 0.0983(13) Uani 0.898(4) 1 d D U P F 1
H81A H 0.625446 1.140126 0.194926 0.147 Uiso 0.898(4) 1 calc R U P F 1
H81B H 0.708150 1.101144 0.243744 0.147 Uiso 0.898(4) 1 calc R U P F 1
H81C H 0.612915 1.200092 0.250837 0.147 Uiso 0.898(4) 1 calc R U P F 1
C82 C 0.5898(3) 1.0811(2) 0.33956(15) 0.0902(12) Uani 0.898(4) 1 d D U P F 1
H82A H 0.660067 1.055166 0.348683 0.135 Uiso 0.898(4) 1 calc R U P F 1
H82B H 0.557841 1.041746 0.362712 0.135 Uiso 0.898(4) 1 calc R U P F 1
H82C H 0.557116 1.148073 0.349976 0.135 Uiso 0.898(4) 1 calc R U P F 1
C79B C 0.5844(18) 1.0812(18) 0.2708(10) 0.0553(5) Uani 0.102(4) 1 d D U P F 2
C80B C 0.507(2) 1.084(2) 0.3207(13) 0.085(4) Uani 0.102(4) 1 d D U P F 2
H80D H 0.448405 1.083483 0.303990 0.128 Uiso 0.102(4) 1 calc R U P F 2
H80E H 0.488736 1.142207 0.341164 0.128 Uiso 0.102(4) 1 calc R U P F 2
H80F H 0.535037 1.026400 0.349305 0.128 Uiso 0.102(4) 1 calc R U P F 2
C81B C 0.532(2) 1.1530(19) 0.2188(11) 0.082(4) Uani 0.102(4) 1 d D U P F 2
H81D H 0.574336 1.138237 0.182295 0.122 Uiso 0.102(4) 1 calc R U P F 2
H81E H 0.518087 1.218933 0.227581 0.122 Uiso 0.102(4) 1 calc R U P F 2
H81F H 0.469142 1.147636 0.213243 0.122 Uiso 0.102(4) 1 calc R U P F 2
C82B C 0.6585(19) 1.1133(19) 0.2945(14) 0.080(4) Uani 0.102(4) 1 d D U P F 2
H82D H 0.718463 1.095275 0.268127 0.120 Uiso 0.102(4) 1 calc R U P F 2
H82E H 0.675830 1.081527 0.334769 0.120 Uiso 0.102(4) 1 calc R U P F 2
H82F H 0.628683 1.183647 0.295996 0.120 Uiso 0.102(4) 1 calc R U P F 2
C83 C 0.86403(13) 0.75021(14) 0.28807(8) 0.0378(4) Uani 1 1 d . . . . .
C84 C 0.92729(14) 0.79142(15) 0.30247(9) 0.0442(4) Uani 1 1 d . . . . .
H84 H 0.906331 0.859748 0.296874 0.053 Uiso 1 1 calc R U . . .
C85 C 1.02042(15) 0.73505(16) 0.32484(9) 0.0466(5) Uani 1 1 d . . . . .
C86 C 1.05030(14) 0.63506(15) 0.33140(9) 0.0457(4) Uani 1 1 d . . . . .
H86 H 1.114031 0.595790 0.345962 0.055 Uiso 1 1 calc R U . . .
C87 C 0.98997(14) 0.59040(14) 0.31735(8) 0.0397(4) Uani 1 1 d . . . . .
C88 C 0.89637(14) 0.64976(14) 0.29642(8) 0.0391(4) Uani 1 1 d . . . . .
H88 H 0.853485 0.620861 0.287606 0.047 Uiso 1 1 calc R U . . .
C89 C 1.09190(17) 0.77858(18) 0.33971(12) 0.0601(6) Uani 1 1 d . . . . .
C90 C 1.0435(2) 0.8889(2) 0.33631(18) 0.0901(10) Uani 1 1 d . . . . .
H90A H 1.021043 0.914825 0.295929 0.135 Uiso 1 1 calc R U . . .
H90B H 1.091922 0.913566 0.345786 0.135 Uiso 1 1 calc R U . . .
H90C H 0.986559 0.909190 0.365046 0.135 Uiso 1 1 calc R U . . .
C91 C 1.1282(2) 0.7398(2) 0.40286(13) 0.0760(8) Uani 1 1 d . . . . .
H91A H 1.159256 0.668934 0.405759 0.114 Uiso 1 1 calc R U . . .
H91B H 1.071656 0.760812 0.431866 0.114 Uiso 1 1 calc R U . . .
H91C H 1.176749 0.764918 0.411307 0.114 Uiso 1 1 calc R U . . .
C92 C 1.1811(2) 0.7499(2) 0.29474(14) 0.0794(8) Uani 1 1 d . . . . .
H92A H 1.157903 0.772769 0.254225 0.119 Uiso 1 1 calc R U . . .
H92B H 1.216398 0.679308 0.298063 0.119 Uiso 1 1 calc R U . . .
H92C H 1.226057 0.779334 0.303196 0.119 Uiso 1 1 calc R U . . .
C93 C 1.02492(15) 0.48007(14) 0.32717(9) 0.0435(4) Uani 1 1 d . . . . .
C94 C 1.01089(18) 0.45206(16) 0.39385(9) 0.0536(5) Uani 1 1 d . . . . .
H94A H 0.941358 0.486629 0.406976 0.080 Uiso 1 1 calc R U . . .
H94B H 1.053608 0.469500 0.416592 0.080 Uiso 1 1 calc R U . . .
H94C H 1.028722 0.382135 0.400605 0.080 Uiso 1 1 calc R U . . .
C95 C 1.13524(16) 0.43001(17) 0.30800(11) 0.0563(5) Uani 1 1 d . . . . .
H95A H 1.146236 0.453673 0.266782 0.084 Uiso 1 1 calc R U . . .
H95B H 1.154388 0.359880 0.310614 0.084 Uiso 1 1 calc R U . . .
H95C H 1.175467 0.444545 0.334375 0.084 Uiso 1 1 calc R U . . .
C96 C 0.96537(15) 0.44390(15) 0.29165(9) 0.0457(4) Uani 1 1 d . . . . .
H96A H 0.964028 0.471350 0.250012 0.068 Uiso 1 1 calc R U . . .
H96B H 0.897347 0.464111 0.308926 0.068 Uiso 1 1 calc R U . . .
H96C H 0.996650 0.373105 0.293296 0.068 Uiso 1 1 calc R U . . .
C97 C 1.0661(8) 0.8928(9) 0.0906(5) 0.292(7) Uani 1 1 d . . . . .
H97A H 1.128330 0.835251 0.088647 0.438 Uiso 1 1 calc R U . . .
H97B H 1.080308 0.948453 0.097234 0.438 Uiso 1 1 calc R U . . .
H97C H 1.032920 0.906036 0.052892 0.438 Uiso 1 1 calc R U . . .
C98 C 1.0050(10) 0.8770(11) 0.1370(4) 0.274(7) Uani 1 1 d . . . . .
H98A H 1.027910 0.805893 0.144752 0.328 Uiso 1 1 calc R U . . .
H98B H 1.020808 0.899591 0.172394 0.328 Uiso 1 1 calc R U . . .
C99 C 0.9104(9) 0.9102(9) 0.1373(4) 0.238(5) Uani 1 1 d . . . . .
H99A H 0.884969 0.974526 0.152895 0.285 Uiso 1 1 calc R U . . .
H99B H 0.889555 0.867786 0.167208 0.285 Uiso 1 1 calc R U . . .
C100 C 0.8502(8) 0.9236(7) 0.0763(5) 0.267(6) Uani 1 1 d . . . . .
H100 H 0.779255 0.966871 0.081849 0.321 Uiso 1 1 calc R U . . .
H1A0 H 0.879741 0.950934 0.041647 0.321 Uiso 1 1 calc R U . . .
C101 C 0.8600(5) 0.8361(6) 0.0685(3) 0.202(4) Uani 1 1 d . . . . .
H10A H 0.835512 0.807433 0.104876 0.242 Uiso 1 1 calc R U . . .
H10B H 0.930870 0.794570 0.060690 0.242 Uiso 1 1 calc R U . . .
C102 C 0.7935(3) 0.8430(5) 0.0097(2) 0.146(2) Uani 1 1 d . . . . .
H10C H 0.819655 0.869530 -0.026273 0.219 Uiso 1 1 calc R U . . .
H10D H 0.723770 0.885349 0.017530 0.219 Uiso 1 1 calc R U . . .
H10E H 0.798642 0.778223 0.003937 0.219 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 N1 2.3377(16) . ?
Na1 C60 2.6921(19) . ?
Na1 C14 2.731(2) . ?
Na1 C59 2.7787(19) . ?
Na1 C13 2.9188(19) . ?
Na1 C55 2.953(2) . ?
Na1 C58 3.013(2) . ?
Na1 C1 3.0473(18) . ?
Na1 Na2 4.1004(12) . ?
Na2 N2 2.3308(16) . ?
Na2 C7 2.6115(17) . ?
Na2 C61 2.6662(19) . ?
Na2 C6 2.7780(18) . ?
Na2 C49 2.8335(18) . ?
Na2 C12 2.8777(17) . ?
Na2 C62 2.9473(19) . ?
Na2 C50 2.9930(19) . ?
Na2 C96 3.072(2) . ?
Na2 C1 3.0734(19) . ?
N1 C12 1.381(2) . ?
N1 C1 1.382(2) . ?
N2 C60 1.371(2) . ?
N2 C49 1.385(2) . ?
C1 C2 1.419(2) . ?
C1 C6 1.427(2) . ?
C2 C3 1.391(3) . ?
C2 C13 1.488(3) . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 C27 1.538(3) . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.446(2) . ?
C7 C8 1.404(2) . ?
C7 C12 1.426(2) . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(3) . ?
C9 C31 1.542(5) . ?
C9 C31B 1.547(19) . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(2) . ?
C11 C35 1.492(2) . ?
C13 C14 1.397(3) . ?
C13 C18 1.398(2) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(3) . ?
C15 C19 1.530(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 C23B 1.494(18) . ?
C17 C23 1.579(10) . ?
C18 H18 0.9500 . ?
C19 C22 1.528(3) . ?
C19 C20 1.533(3) . ?
C19 C21 1.540(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.530(6) . ?
C23 C24 1.532(5) . ?
C23 C26 1.534(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23B C24B 1.527(8) . ?
C23B C26B 1.531(8) . ?
C23B C25B 1.535(8) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C30 1.526(3) . ?
C27 C28 1.527(3) . ?
C27 C29 1.527(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.524(5) . ?
C31 C34 1.526(4) . ?
C31 C33 1.528(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C32B 1.519(9) . ?
C31B C34B 1.526(9) . ?
C31B C33B 1.528(9) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C40 1.392(2) . ?
C35 C36 1.393(2) . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(3) . ?
C37 C41B 1.531(18) . ?
C37 C41 1.541(5) . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(3) . ?
C39 C45 1.535(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.523(4) . ?
C41 C44 1.527(4) . ?
C41 C43 1.534(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41B C42B 1.521(10) . ?
C41B C44B 1.526(10) . ?
C41B C43B 1.531(9) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C48 1.525(3) . ?
C45 C46 1.528(3) . ?
C45 C47 1.536(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.411(3) . ?
C49 C54 1.419(2) . ?
C50 C51 1.391(3) . ?
C50 C61 1.487(3) . ?
C51 C52 1.413(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(3) . ?
C52 C75 1.515(14) . ?
C52 C75B 1.557(9) . ?
C53 C54 1.397(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.440(3) . ?
C55 C56 1.394(3) . ?
C55 C60 1.438(2) . ?
C56 C57 1.394(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.410(3) . ?
C57 C79 1.534(4) . ?
C57 C79B 1.55(3) . ?
C58 C59 1.394(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.426(3) . ?
C59 C83 1.492(3) . ?
C61 C66 1.392(3) . ?
C61 C62 1.406(3) . ?
C62 C63 1.389(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.400(3) . ?
C63 C67 1.539(3) . ?
C64 C65 1.395(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.402(3) . ?
C65 C71B 1.52(3) . ?
C65 C71 1.539(3) . ?
C66 H66 0.9500 . ?
C67 C69 1.531(3) . ?
C67 C70 1.532(3) . ?
C67 C68 1.532(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.511(4) . ?
C71 C74 1.535(4) . ?
C71 C73 1.536(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C71B C72B 1.510(11) . ?
C71B C74B 1.535(11) . ?
C71B C73B 1.536(11) . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75 C76 1.513(8) . ?
C75 C77 1.520(8) . ?
C75 C78 1.530(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C75B C76B 1.513(6) . ?
C75B C77B 1.518(6) . ?
C75B C78B 1.536(6) . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79 C80 1.521(5) . ?
C79 C82 1.524(5) . ?
C79 C81 1.529(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C79B C80B 1.519(11) . ?
C79B C82B 1.524(11) . ?
C79B C81B 1.530(11) . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83 C88 1.394(3) . ?
C83 C84 1.396(3) . ?
C84 C85 1.395(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(3) . ?
C85 C89 1.532(3) . ?
C86 C87 1.396(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.397(3) . ?
C87 C93 1.533(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.526(4) . ?
C89 C92 1.533(4) . ?
C89 C91 1.533(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C96 1.532(3) . ?
C93 C94 1.533(3) . ?
C93 C95 1.536(3) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.381(12) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.277(14) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.657(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.308(11) . ?
C100 H100 0.9900 . ?
C100 H1A0 0.9900 . ?
C101 C102 1.692(9) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Na1 C60 105.70(6) . . ?
N1 Na1 C14 72.56(5) . . ?
C60 Na1 C14 137.50(7) . . ?
N1 Na1 C59 119.95(6) . . ?
C60 Na1 C59 30.17(5) . . ?
C14 Na1 C59 161.20(6) . . ?
N1 Na1 C13 70.67(5) . . ?
C60 Na1 C13 109.62(6) . . ?
C14 Na1 C13 28.39(5) . . ?
C59 Na1 C13 137.80(6) . . ?
N1 Na1 C55 116.39(6) . . ?
C60 Na1 C55 29.05(5) . . ?
C14 Na1 C55 112.13(6) . . ?
C59 Na1 C55 50.77(5) . . ?
C13 Na1 C55 87.27(6) . . ?
N1 Na1 C58 146.92(6) . . ?
C60 Na1 C58 49.50(6) . . ?
C14 Na1 C58 140.07(6) . . ?
C59 Na1 C58 27.46(5) . . ?
C13 Na1 C58 133.17(6) . . ?
C55 Na1 C58 54.88(5) . . ?
N1 Na1 C1 25.68(5) . . ?
C60 Na1 C1 96.32(6) . . ?
C14 Na1 C1 63.31(5) . . ?
C59 Na1 C1 121.13(6) . . ?
C13 Na1 C1 50.54(5) . . ?
C55 Na1 C1 96.50(5) . . ?
C58 Na1 C1 145.80(6) . . ?
N1 Na1 Na2 49.23(4) . . ?
C60 Na1 Na2 56.66(4) . . ?
C14 Na1 Na2 111.26(5) . . ?
C59 Na1 Na2 74.14(4) . . ?
C13 Na1 Na2 92.10(4) . . ?
C55 Na1 Na2 74.23(4) . . ?
C58 Na1 Na2 101.21(5) . . ?
C1 Na1 Na2 48.21(4) . . ?
N2 Na2 C7 136.68(6) . . ?
N2 Na2 C61 73.86(6) . . ?
C7 Na2 C61 131.25(6) . . ?
N2 Na2 C6 117.61(6) . . ?
C7 Na2 C6 30.92(5) . . ?
C61 Na2 C6 108.56(6) . . ?
N2 Na2 C49 29.08(5) . . ?
C7 Na2 C49 129.56(6) . . ?
C61 Na2 C49 54.53(5) . . ?
C6 Na2 C49 100.59(6) . . ?
N2 Na2 C12 112.56(6) . . ?
C7 Na2 C12 29.62(5) . . ?
C61 Na2 C12 155.79(6) . . ?
C6 Na2 C12 47.35(5) . . ?
C49 Na2 C12 119.97(6) . . ?
N2 Na2 C62 68.98(5) . . ?
C7 Na2 C62 151.05(6) . . ?
C61 Na2 C62 28.44(5) . . ?
C6 Na2 C62 136.44(6) . . ?
C49 Na2 C62 63.68(5) . . ?
C12 Na2 C62 175.26(6) . . ?
N2 Na2 C50 54.30(5) . . ?
C7 Na2 C50 127.11(6) . . ?
C61 Na2 C50 29.76(5) . . ?
C6 Na2 C50 96.69(5) . . ?
C49 Na2 C50 27.85(5) . . ?
C12 Na2 C50 134.92(6) . . ?
C62 Na2 C50 49.74(5) . . ?
N2 Na2 C96 105.55(6) . . ?
C7 Na2 C96 92.67(6) . . ?
C61 Na2 C96 117.41(6) . . ?
C6 Na2 C96 123.58(6) . . ?
C49 Na2 C96 132.04(6) . . ?
C12 Na2 C96 84.22(5) . . ?
C62 Na2 C96 91.05(6) . . ?
C50 Na2 C96 138.97(6) . . ?
N2 Na2 C1 92.95(5) . . ?
C7 Na2 C1 46.45(5) . . ?
C61 Na2 C1 115.70(6) . . ?
C6 Na2 C1 27.64(5) . . ?
C49 Na2 C1 84.05(5) . . ?
C12 Na2 C1 42.82(5) . . ?
C62 Na2 C1 141.90(6) . . ?
C50 Na2 C1 92.31(5) . . ?
C96 Na2 C1 126.68(6) . . ?
N2 Na2 Na1 56.01(4) . . ?
C7 Na2 Na1 81.65(4) . . ?
C61 Na2 Na1 121.30(5) . . ?
C6 Na2 Na1 74.94(4) . . ?
C49 Na2 Na1 67.06(4) . . ?
C12 Na2 Na1 56.96(4) . . ?
C62 Na2 Na1 124.95(4) . . ?
C50 Na2 Na1 92.18(4) . . ?
C96 Na2 Na1 104.66(5) . . ?
C1 Na2 Na1 47.67(4) . . ?
C12 N1 C1 104.19(13) . . ?
C12 N1 Na1 138.79(11) . . ?
C1 N1 Na1 107.20(10) . . ?
C60 N2 C49 104.02(14) . . ?
C60 N2 Na2 136.26(11) . . ?
C49 N2 Na2 96.04(10) . . ?
N1 C1 C2 128.04(16) . . ?
N1 C1 C6 112.67(15) . . ?
C2 C1 C6 119.08(15) . . ?
N1 C1 Na1 47.12(8) . . ?
C2 C1 Na1 87.61(10) . . ?
C6 C1 Na1 146.96(12) . . ?
N1 C1 Na2 79.16(9) . . ?
C2 C1 Na2 127.08(11) . . ?
C6 C1 Na2 64.58(9) . . ?
Na1 C1 Na2 84.12(5) . . ?
C3 C2 C1 117.39(16) . . ?
C3 C2 C13 119.52(16) . . ?
C1 C2 C13 122.59(16) . . ?
C2 C3 C4 124.14(17) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 118.07(16) . . ?
C5 C4 C27 120.16(17) . . ?
C3 C4 C27 121.71(17) . . ?
C4 C5 C6 120.28(17) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.03(16) . . ?
C5 C6 C7 133.34(17) . . ?
C1 C6 C7 105.18(14) . . ?
C5 C6 Na2 116.70(11) . . ?
C1 C6 Na2 87.78(10) . . ?
C7 C6 Na2 68.17(9) . . ?
C8 C7 C12 121.47(16) . . ?
C8 C7 C6 133.55(17) . . ?
C12 C7 C6 104.65(15) . . ?
C8 C7 Na2 106.26(11) . . ?
C12 C7 Na2 85.58(9) . . ?
C6 C7 Na2 80.91(9) . . ?
C9 C8 C7 119.98(16) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 117.84(16) . . ?
C8 C9 C31 121.1(2) . . ?
C10 C9 C31 121.0(2) . . ?
C8 C9 C31B 122.4(5) . . ?
C10 C9 C31B 118.9(5) . . ?
C11 C10 C9 124.17(16) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C10 C11 C12 117.82(16) . . ?
C10 C11 C35 119.61(15) . . ?
C12 C11 C35 121.67(15) . . ?
N1 C12 C11 128.09(16) . . ?
N1 C12 C7 113.02(14) . . ?
C11 C12 C7 118.26(15) . . ?
N1 C12 Na2 86.91(9) . . ?
C11 C12 Na2 121.49(11) . . ?
C7 C12 Na2 64.80(9) . . ?
C14 C13 C18 118.03(18) . . ?
C14 C13 C2 120.17(15) . . ?
C18 C13 C2 121.56(17) . . ?
C14 C13 Na1 68.34(10) . . ?
C18 C13 Na1 114.49(12) . . ?
C2 C13 Na1 91.37(11) . . ?
C15 C14 C13 121.87(17) . . ?
C15 C14 Na1 106.91(13) . . ?
C13 C14 Na1 83.28(11) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
Na1 C14 H14 79.7 . . ?
C14 C15 C16 117.79(19) . . ?
C14 C15 C19 122.28(18) . . ?
C16 C15 C19 119.9(2) . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 118.20(18) . . ?
C16 C17 C23B 115.6(7) . . ?
C18 C17 C23B 126.2(7) . . ?
C16 C17 C23 124.9(4) . . ?
C18 C17 C23 116.7(4) . . ?
C17 C18 C13 121.82(19) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C22 C19 C15 111.3(2) . . ?
C22 C19 C20 108.3(2) . . ?
C15 C19 C20 112.17(19) . . ?
C22 C19 C21 109.07(19) . . ?
C15 C19 C21 107.4(2) . . ?
C20 C19 C21 108.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 108.0(6) . . ?
C25 C23 C26 109.2(5) . . ?
C24 C23 C26 108.7(5) . . ?
C25 C23 C17 110.2(6) . . ?
C24 C23 C17 110.1(8) . . ?
C26 C23 C17 110.5(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C23B C24B 109.2(14) . . ?
C17 C23B C26B 104.5(10) . . ?
C24B C23B C26B 109.0(10) . . ?
C17 C23B C25B 115.9(11) . . ?
C24B C23B C25B 108.7(9) . . ?
C26B C23B C25B 109.3(9) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C30 C27 C28 108.7(2) . . ?
C30 C27 C29 109.2(2) . . ?
C28 C27 C29 107.4(2) . . ?
C30 C27 C4 108.98(17) . . ?
C28 C27 C4 112.45(18) . . ?
C29 C27 C4 110.08(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 106.8(3) . . ?
C32 C31 C33 110.2(4) . . ?
C34 C31 C33 108.5(4) . . ?
C32 C31 C9 112.1(3) . . ?
C34 C31 C9 111.8(3) . . ?
C33 C31 C9 107.4(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32B C31B C34B 107.5(11) . . ?
C32B C31B C33B 108.9(11) . . ?
C34B C31B C33B 109.6(11) . . ?
C32B C31B C9 105.9(10) . . ?
C34B C31B C9 114.6(10) . . ?
C33B C31B C9 110.0(10) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C40 C35 C36 118.95(16) . . ?
C40 C35 C11 123.44(15) . . ?
C36 C35 C11 117.61(15) . . ?
C37 C36 C35 122.11(17) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 117.24(16) . . ?
C36 C37 C41B 126.8(5) . . ?
C38 C37 C41B 115.9(5) . . ?
C36 C37 C41 120.58(19) . . ?
C38 C37 C41 122.11(19) . . ?
C39 C38 C37 122.56(17) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 118.18(16) . . ?
C38 C39 C45 122.03(17) . . ?
C40 C39 C45 119.79(16) . . ?
C35 C40 C39 120.84(16) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C44 109.7(3) . . ?
C42 C41 C43 107.9(3) . . ?
C44 C41 C43 107.0(3) . . ?
C42 C41 C37 108.4(3) . . ?
C44 C41 C37 110.5(3) . . ?
C43 C41 C37 113.2(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42B C41B C44B 110.3(11) . . ?
C42B C41B C37 105.7(9) . . ?
C44B C41B C37 116.9(10) . . ?
C42B C41B C43B 108.0(10) . . ?
C44B C41B C43B 108.5(10) . . ?
C37 C41B C43B 107.1(9) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C48 C45 C46 108.6(2) . . ?
C48 C45 C39 109.23(17) . . ?
C46 C45 C39 111.98(16) . . ?
C48 C45 C47 109.25(19) . . ?
C46 C45 C47 107.66(18) . . ?
C39 C45 C47 110.04(17) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 C50 126.81(16) . . ?
N2 C49 C54 113.48(16) . . ?
C50 C49 C54 119.71(16) . . ?
N2 C49 Na2 54.89(8) . . ?
C50 C49 Na2 82.37(10) . . ?
C54 C49 Na2 141.78(12) . . ?
C51 C50 C49 117.70(17) . . ?
C51 C50 C61 121.09(16) . . ?
C49 C50 C61 121.11(16) . . ?
C51 C50 Na2 147.99(13) . . ?
C49 C50 Na2 69.78(10) . . ?
C61 C50 Na2 62.86(9) . . ?
C50 C51 C52 123.51(17) . . ?
C50 C51 H51 118.2 . . ?
C52 C51 H51 118.2 . . ?
C53 C52 C51 117.76(17) . . ?
C53 C52 C75 121.4(4) . . ?
C51 C52 C75 120.5(4) . . ?
C53 C52 C75B 120.4(3) . . ?
C51 C52 C75B 121.8(3) . . ?
C52 C53 C54 120.68(17) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 120.62(17) . . ?
C53 C54 C55 134.62(17) . . ?
C49 C54 C55 104.67(15) . . ?
C56 C55 C60 121.56(17) . . ?
C56 C55 C54 133.37(17) . . ?
C60 C55 C54 104.98(16) . . ?
C56 C55 Na1 88.29(11) . . ?
C60 C55 Na1 65.37(9) . . ?
C54 C55 Na1 115.50(11) . . ?
C55 C56 C57 120.42(18) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C58 117.45(18) . . ?
C56 C57 C79 121.9(2) . . ?
C58 C57 C79 120.4(2) . . ?
C56 C57 C79B 121.8(8) . . ?
C58 C57 C79B 120.2(8) . . ?
C59 C58 C57 124.83(18) . . ?
C59 C58 Na1 66.85(10) . . ?
C57 C58 Na1 87.33(12) . . ?
C59 C58 H58 117.6 . . ?
C57 C58 H58 117.6 . . ?
Na1 C58 H58 118.3 . . ?
C58 C59 C60 117.14(17) . . ?
C58 C59 C83 119.89(17) . . ?
C60 C59 C83 122.74(17) . . ?
C58 C59 Na1 85.69(11) . . ?
C60 C59 Na1 71.55(9) . . ?
C83 C59 Na1 116.95(11) . . ?
N2 C60 C59 128.65(16) . . ?
N2 C60 C55 112.74(15) . . ?
C59 C60 C55 118.52(16) . . ?
N2 C60 Na1 109.26(10) . . ?
C59 C60 Na1 78.27(10) . . ?
C55 C60 Na1 85.58(10) . . ?
C66 C61 C62 118.60(17) . . ?
C66 C61 C50 121.95(16) . . ?
C62 C61 C50 119.45(16) . . ?
C66 C61 Na2 96.05(11) . . ?
C62 C61 Na2 86.96(11) . . ?
C50 C61 Na2 87.38(10) . . ?
C63 C62 C61 121.85(17) . . ?
C63 C62 Na2 108.61(11) . . ?
C61 C62 Na2 64.60(10) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
Na2 C62 H62 96.5 . . ?
C62 C63 C64 117.77(17) . . ?
C62 C63 C67 121.53(17) . . ?
C64 C63 C67 120.59(17) . . ?
C65 C64 C63 122.31(18) . . ?
C65 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C64 C65 C66 118.18(17) . . ?
C64 C65 C71B 122.2(10) . . ?
C66 C65 C71B 119.6(10) . . ?
C64 C65 C71 122.08(19) . . ?
C66 C65 C71 119.72(19) . . ?
C61 C66 C65 121.27(17) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C69 C67 C70 108.1(2) . . ?
C69 C67 C68 108.74(18) . . ?
C70 C67 C68 108.88(18) . . ?
C69 C67 C63 111.11(16) . . ?
C70 C67 C63 108.51(17) . . ?
C68 C67 C63 111.39(17) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C74 109.2(3) . . ?
C72 C71 C73 108.9(3) . . ?
C74 C71 C73 107.7(3) . . ?
C72 C71 C65 112.9(2) . . ?
C74 C71 C65 109.5(2) . . ?
C73 C71 C65 108.5(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72B C71B C65 106.9(18) . . ?
C72B C71B C74B 111.4(15) . . ?
C65 C71B C74B 106.0(18) . . ?
C72B C71B C73B 108.6(14) . . ?
C65 C71B C73B 116.0(18) . . ?
C74B C71B C73B 108.0(14) . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71B C73B H73D 109.5 . . ?
C71B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C71B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71B C74B H74D 109.5 . . ?
C71B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C71B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C76 C75 C52 112.4(8) . . ?
C76 C75 C77 109.6(8) . . ?
C52 C75 C77 108.6(7) . . ?
C76 C75 C78 105.1(8) . . ?
C52 C75 C78 111.5(8) . . ?
C77 C75 C78 109.6(8) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76B C75B C77B 109.4(6) . . ?
C76B C75B C78B 107.7(5) . . ?
C77B C75B C78B 108.3(5) . . ?
C76B C75B C52 112.4(5) . . ?
C77B C75B C52 109.7(5) . . ?
C78B C75B C52 109.2(5) . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C75B C77B H77D 109.5 . . ?
C75B C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
C75B C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C75B C78B H78D 109.5 . . ?
C75B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C75B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C80 C79 C82 107.0(3) . . ?
C80 C79 C81 108.6(3) . . ?
C82 C79 C81 109.0(3) . . ?
C80 C79 C57 112.6(3) . . ?
C82 C79 C57 112.2(3) . . ?
C81 C79 C57 107.4(3) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80B C79B C82B 107.7(14) . . ?
C80B C79B C81B 108.3(14) . . ?
C82B C79B C81B 109.5(14) . . ?
C80B C79B C57 103.9(16) . . ?
C82B C79B C57 115.4(17) . . ?
C81B C79B C57 111.7(16) . . ?
C79B C80B H80D 109.5 . . ?
C79B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C79B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C79B C81B H81D 109.5 . . ?
C79B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C79B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C79B C82B H82D 109.5 . . ?
C79B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C79B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C88 C83 C84 118.17(17) . . ?
C88 C83 C59 121.58(16) . . ?
C84 C83 C59 120.24(17) . . ?
C85 C84 C83 121.81(19) . . ?
C85 C84 H84 119.1 . . ?
C83 C84 H84 119.1 . . ?
C86 C85 C84 118.01(18) . . ?
C86 C85 C89 119.26(19) . . ?
C84 C85 C89 122.68(19) . . ?
C85 C86 C87 122.32(18) . . ?
C85 C86 H86 118.8 . . ?
C87 C86 H86 118.8 . . ?
C86 C87 C88 117.73(18) . . ?
C86 C87 C93 120.39(17) . . ?
C88 C87 C93 121.84(17) . . ?
C83 C88 C87 121.93(18) . . ?
C83 C88 H88 119.0 . . ?
C87 C88 H88 119.0 . . ?
C90 C89 C85 112.3(2) . . ?
C90 C89 C92 107.8(2) . . ?
C85 C89 C92 109.1(2) . . ?
C90 C89 C91 108.5(2) . . ?
C85 C89 C91 109.77(19) . . ?
C92 C89 C91 109.3(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C96 C93 C87 111.57(16) . . ?
C96 C93 C94 108.97(16) . . ?
C87 C93 C94 108.33(17) . . ?
C96 C93 C95 108.29(18) . . ?
C87 C93 C95 110.69(16) . . ?
C94 C93 C95 108.94(17) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 Na2 134.77(13) . . ?
C93 C96 H96A 109.5 . . ?
Na2 C96 H96A 56.7 . . ?
C93 C96 H96B 109.5 . . ?
Na2 C96 H96B 53.9 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
Na2 C96 H96C 115.7 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C97 125.6(12) . . ?
C99 C98 H98A 105.9 . . ?
C97 C98 H98A 105.9 . . ?
C99 C98 H98B 105.9 . . ?
C97 C98 H98B 105.9 . . ?
H98A C98 H98B 106.2 . . ?
C98 C99 C100 122.2(9) . . ?
C98 C99 H99A 106.8 . . ?
C100 C99 H99A 106.8 . . ?
C98 C99 H99B 106.8 . . ?
C100 C99 H99B 106.8 . . ?
H99A C99 H99B 106.6 . . ?
C101 C100 C99 104.7(8) . . ?
C101 C100 H100 110.8 . . ?
C99 C100 H100 110.8 . . ?
C101 C100 H1A0 110.8 . . ?
C99 C100 H1A0 110.8 . . ?
H100 C100 H1A0 108.9 . . ?
C100 C101 C102 108.4(7) . . ?
C100 C101 H10A 110.0 . . ?
C102 C101 H10A 110.0 . . ?
C100 C101 H10B 110.0 . . ?
C102 C101 H10B 110.0 . . ?
H10A C101 H10B 108.4 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 170.06(16) . . . . ?
Na1 N1 C1 C2 -37.0(2) . . . . ?
C12 N1 C1 C6 -4.52(18) . . . . ?
Na1 N1 C1 C6 148.42(11) . . . . ?
C12 N1 C1 Na1 -152.94(15) . . . . ?
C12 N1 C1 Na2 -60.91(10) . . . . ?
Na1 N1 C1 Na2 92.03(7) . . . . ?
N1 C1 C2 C3 -174.13(16) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
Na1 C1 C2 C3 159.67(14) . . . . ?
Na2 C1 C2 C3 78.88(18) . . . . ?
N1 C1 C2 C13 -2.3(3) . . . . ?
C6 C1 C2 C13 171.93(15) . . . . ?
Na1 C1 C2 C13 -28.54(16) . . . . ?
Na2 C1 C2 C13 -109.34(17) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C13 C2 C3 C4 -171.39(16) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C2 C3 C4 C27 175.79(17) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C27 C4 C5 C6 -175.86(16) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C4 C5 C6 C7 170.33(18) . . . . ?
C4 C5 C6 Na2 -105.28(17) . . . . ?
N1 C1 C6 C5 174.99(15) . . . . ?
C2 C1 C6 C5 -0.1(2) . . . . ?
Na1 C1 C6 C5 -140.26(17) . . . . ?
Na2 C1 C6 C5 -120.10(16) . . . . ?
N1 C1 C6 C7 1.75(18) . . . . ?
C2 C1 C6 C7 -173.36(14) . . . . ?
Na1 C1 C6 C7 46.5(2) . . . . ?
Na2 C1 C6 C7 66.66(11) . . . . ?
N1 C1 C6 Na2 -64.91(12) . . . . ?
C2 C1 C6 Na2 119.97(14) . . . . ?
Na1 C1 C6 Na2 -20.2(2) . . . . ?
C5 C6 C7 C8 2.9(3) . . . . ?
C1 C6 C7 C8 174.90(18) . . . . ?
Na2 C6 C7 C8 -103.8(2) . . . . ?
C5 C6 C7 C12 -170.32(18) . . . . ?
C1 C6 C7 C12 1.71(17) . . . . ?
Na2 C6 C7 C12 82.97(11) . . . . ?
C5 C6 C7 Na2 106.71(19) . . . . ?
C1 C6 C7 Na2 -81.26(11) . . . . ?
C12 C7 C8 C9 3.5(3) . . . . ?
C6 C7 C8 C9 -168.81(18) . . . . ?
Na2 C7 C8 C9 98.31(16) . . . . ?
C7 C8 C9 C10 2.6(3) . . . . ?
C7 C8 C9 C31 178.7(2) . . . . ?
C7 C8 C9 C31B 172.1(6) . . . . ?
C8 C9 C10 C11 -4.9(3) . . . . ?
C31 C9 C10 C11 178.9(2) . . . . ?
C31B C9 C10 C11 -174.9(6) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C9 C10 C11 C35 170.30(15) . . . . ?
C1 N1 C12 C11 -164.88(16) . . . . ?
Na1 N1 C12 C11 56.4(3) . . . . ?
C1 N1 C12 C7 5.73(18) . . . . ?
Na1 N1 C12 C7 -133.00(15) . . . . ?
C1 N1 C12 Na2 66.64(11) . . . . ?
Na1 N1 C12 Na2 -72.09(15) . . . . ?
C10 C11 C12 N1 175.22(16) . . . . ?
C35 C11 C12 N1 6.1(3) . . . . ?
C10 C11 C12 C7 5.0(2) . . . . ?
C35 C11 C12 C7 -164.04(14) . . . . ?
C10 C11 C12 Na2 -71.22(18) . . . . ?
C35 C11 C12 Na2 119.71(14) . . . . ?
C8 C7 C12 N1 -178.97(15) . . . . ?
C6 C7 C12 N1 -4.76(18) . . . . ?
Na2 C7 C12 N1 74.65(12) . . . . ?
C8 C7 C12 C11 -7.4(2) . . . . ?
C6 C7 C12 C11 166.86(15) . . . . ?
Na2 C7 C12 C11 -113.73(14) . . . . ?
C8 C7 C12 Na2 106.38(16) . . . . ?
C6 C7 C12 Na2 -79.40(11) . . . . ?
C3 C2 C13 C14 135.92(18) . . . . ?
C1 C2 C13 C14 -35.7(2) . . . . ?
C3 C2 C13 C18 -38.4(2) . . . . ?
C1 C2 C13 C18 149.99(17) . . . . ?
C3 C2 C13 Na1 -158.48(14) . . . . ?
C1 C2 C13 Na1 29.91(16) . . . . ?
C18 C13 C14 C15 -1.3(3) . . . . ?
C2 C13 C14 C15 -175.84(17) . . . . ?
Na1 C13 C14 C15 105.76(18) . . . . ?
C18 C13 C14 Na1 -107.08(15) . . . . ?
C2 C13 C14 Na1 78.40(15) . . . . ?
C13 C14 C15 C16 2.7(3) . . . . ?
Na1 C14 C15 C16 95.23(19) . . . . ?
C13 C14 C15 C19 -176.91(18) . . . . ?
Na1 C14 C15 C19 -84.3(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C19 C15 C16 C17 179.0(2) . . . . ?
C15 C16 C17 C18 -2.7(3) . . . . ?
C15 C16 C17 C23B 176.5(7) . . . . ?
C15 C16 C17 C23 172.9(4) . . . . ?
C16 C17 C18 C13 4.1(3) . . . . ?
C23B C17 C18 C13 -175.0(7) . . . . ?
C23 C17 C18 C13 -171.9(4) . . . . ?
C14 C13 C18 C17 -2.2(3) . . . . ?
C2 C13 C18 C17 172.25(18) . . . . ?
Na1 C13 C18 C17 -79.7(2) . . . . ?
C14 C15 C19 C22 -131.2(2) . . . . ?
C16 C15 C19 C22 49.3(3) . . . . ?
C14 C15 C19 C20 -9.7(3) . . . . ?
C16 C15 C19 C20 170.8(2) . . . . ?
C14 C15 C19 C21 109.5(2) . . . . ?
C16 C15 C19 C21 -70.0(3) . . . . ?
C16 C17 C23 C25 -0.8(7) . . . . ?
C18 C17 C23 C25 175.0(5) . . . . ?
C16 C17 C23 C24 118.3(6) . . . . ?
C18 C17 C23 C24 -66.0(7) . . . . ?
C16 C17 C23 C26 -121.6(5) . . . . ?
C18 C17 C23 C26 54.1(7) . . . . ?
C16 C17 C23B C24B 133.8(11) . . . . ?
C18 C17 C23B C24B -47.1(14) . . . . ?
C16 C17 C23B C26B -109.7(9) . . . . ?
C18 C17 C23B C26B 69.5(12) . . . . ?
C16 C17 C23B C25B 10.6(13) . . . . ?
C18 C17 C23B C25B -170.2(10) . . . . ?
C5 C4 C27 C30 -65.7(2) . . . . ?
C3 C4 C27 C30 117.1(2) . . . . ?
C5 C4 C27 C28 173.70(19) . . . . ?
C3 C4 C27 C28 -3.5(3) . . . . ?
C5 C4 C27 C29 54.0(3) . . . . ?
C3 C4 C27 C29 -123.1(2) . . . . ?
C8 C9 C31 C32 20.9(4) . . . . ?
C10 C9 C31 C32 -163.1(3) . . . . ?
C8 C9 C31 C34 140.7(3) . . . . ?
C10 C9 C31 C34 -43.2(4) . . . . ?
C8 C9 C31 C33 -100.3(4) . . . . ?
C10 C9 C31 C33 75.7(4) . . . . ?
C8 C9 C31B C32B 61.4(11) . . . . ?
C10 C9 C31B C32B -129.1(9) . . . . ?
C8 C9 C31B C34B 179.9(8) . . . . ?
C10 C9 C31B C34B -10.7(11) . . . . ?
C8 C9 C31B C33B -56.1(11) . . . . ?
C10 C9 C31B C33B 113.3(9) . . . . ?
C10 C11 C35 C40 118.1(2) . . . . ?
C12 C11 C35 C40 -73.0(2) . . . . ?
C10 C11 C35 C36 -61.6(2) . . . . ?
C12 C11 C35 C36 107.28(19) . . . . ?
C40 C35 C36 C37 1.0(3) . . . . ?
C11 C35 C36 C37 -179.27(16) . . . . ?
C35 C36 C37 C38 -2.6(3) . . . . ?
C35 C36 C37 C41B 174.6(6) . . . . ?
C35 C36 C37 C41 174.3(2) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C41B C37 C38 C39 -176.6(5) . . . . ?
C41 C37 C38 C39 -175.9(2) . . . . ?
C37 C38 C39 C40 2.3(3) . . . . ?
C37 C38 C39 C45 -178.02(18) . . . . ?
C36 C35 C40 C39 2.4(3) . . . . ?
C11 C35 C40 C39 -177.35(17) . . . . ?
C38 C39 C40 C35 -3.9(3) . . . . ?
C45 C39 C40 C35 176.38(17) . . . . ?
C36 C37 C41 C42 -103.6(3) . . . . ?
C38 C37 C41 C42 73.1(3) . . . . ?
C36 C37 C41 C44 136.1(2) . . . . ?
C38 C37 C41 C44 -47.2(3) . . . . ?
C36 C37 C41 C43 16.1(3) . . . . ?
C38 C37 C41 C43 -167.2(2) . . . . ?
C36 C37 C41B C42B -46.7(10) . . . . ?
C38 C37 C41B C42B 130.4(7) . . . . ?
C36 C37 C41B C44B -169.9(7) . . . . ?
C38 C37 C41B C44B 7.3(11) . . . . ?
C36 C37 C41B C43B 68.2(9) . . . . ?
C38 C37 C41B C43B -114.6(7) . . . . ?
C38 C39 C45 C48 -109.4(2) . . . . ?
C40 C39 C45 C48 70.2(3) . . . . ?
C38 C39 C45 C46 10.9(3) . . . . ?
C40 C39 C45 C46 -169.38(19) . . . . ?
C38 C39 C45 C47 130.6(2) . . . . ?
C40 C39 C45 C47 -49.7(2) . . . . ?
C60 N2 C49 C50 175.97(16) . . . . ?
Na2 N2 C49 C50 -43.21(18) . . . . ?
C60 N2 C49 C54 -2.94(19) . . . . ?
Na2 N2 C49 C54 137.88(13) . . . . ?
C60 N2 C49 Na2 -140.83(14) . . . . ?
N2 C49 C50 C51 -179.77(17) . . . . ?
C54 C49 C50 C51 -0.9(2) . . . . ?
Na2 C49 C50 C51 145.82(15) . . . . ?
N2 C49 C50 C61 -3.4(3) . . . . ?
C54 C49 C50 C61 175.45(15) . . . . ?
Na2 C49 C50 C61 -37.81(15) . . . . ?
N2 C49 C50 Na2 34.41(15) . . . . ?
C54 C49 C50 Na2 -146.74(16) . . . . ?
C49 C50 C51 C52 1.9(3) . . . . ?
C61 C50 C51 C52 -174.43(16) . . . . ?
Na2 C50 C51 C52 97.9(3) . . . . ?
C50 C51 C52 C53 -1.4(3) . . . . ?
C50 C51 C52 C75 171.7(4) . . . . ?
C50 C51 C52 C75B 176.4(3) . . . . ?
C51 C52 C53 C54 -0.1(3) . . . . ?
C75 C52 C53 C54 -173.2(4) . . . . ?
C75B C52 C53 C54 -178.0(3) . . . . ?
C52 C53 C54 C49 1.1(3) . . . . ?
C52 C53 C54 C55 176.99(19) . . . . ?
N2 C49 C54 C53 178.46(16) . . . . ?
C50 C49 C54 C53 -0.5(3) . . . . ?
Na2 C49 C54 C53 -119.1(2) . . . . ?
N2 C49 C54 C55 1.47(19) . . . . ?
C50 C49 C54 C55 -177.53(15) . . . . ?
Na2 C49 C54 C55 63.9(2) . . . . ?
C53 C54 C55 C56 0.8(4) . . . . ?
C49 C54 C55 C56 177.2(2) . . . . ?
C53 C54 C55 C60 -175.8(2) . . . . ?
C49 C54 C55 C60 0.59(18) . . . . ?
C53 C54 C55 Na1 114.7(2) . . . . ?
C49 C54 C55 Na1 -68.90(15) . . . . ?
C60 C55 C56 C57 0.7(3) . . . . ?
C54 C55 C56 C57 -175.45(19) . . . . ?
Na1 C55 C56 C57 60.20(18) . . . . ?
C55 C56 C57 C58 0.6(3) . . . . ?
C55 C56 C57 C79 175.7(2) . . . . ?
C55 C56 C57 C79B 172.1(11) . . . . ?
C56 C57 C58 C59 0.2(3) . . . . ?
C79 C57 C58 C59 -175.0(2) . . . . ?
C79B C57 C58 C59 -171.4(10) . . . . ?
C56 C57 C58 Na1 -59.02(17) . . . . ?
C79 C57 C58 Na1 125.8(2) . . . . ?
C79B C57 C58 Na1 129.4(10) . . . . ?
C57 C58 C59 C60 -2.2(3) . . . . ?
Na1 C58 C59 C60 66.72(13) . . . . ?
C57 C58 C59 C83 172.31(17) . . . . ?
Na1 C58 C59 C83 -118.74(16) . . . . ?
C57 C58 C59 Na1 -68.95(19) . . . . ?
C49 N2 C60 C59 -173.14(17) . . . . ?
Na2 N2 C60 C59 72.2(2) . . . . ?
C49 N2 C60 C55 3.32(18) . . . . ?
Na2 N2 C60 C55 -111.37(17) . . . . ?
C49 N2 C60 Na1 96.64(12) . . . . ?
Na2 N2 C60 Na1 -18.1(2) . . . . ?
C58 C59 C60 N2 179.68(17) . . . . ?
C83 C59 C60 N2 5.3(3) . . . . ?
Na1 C59 C60 N2 -105.39(17) . . . . ?
C58 C59 C60 C55 3.4(2) . . . . ?
C83 C59 C60 C55 -170.98(16) . . . . ?
Na1 C59 C60 C55 78.32(14) . . . . ?
C58 C59 C60 Na1 -74.93(15) . . . . ?
C83 C59 C60 Na1 110.70(15) . . . . ?
C56 C55 C60 N2 -179.63(16) . . . . ?
C54 C55 C60 N2 -2.52(19) . . . . ?
Na1 C55 C60 N2 109.05(13) . . . . ?
C56 C55 C60 C59 -2.8(3) . . . . ?
C54 C55 C60 C59 174.34(15) . . . . ?
Na1 C55 C60 C59 -74.09(14) . . . . ?
C56 C55 C60 Na1 71.33(17) . . . . ?
C54 C55 C60 Na1 -111.57(12) . . . . ?
C51 C50 C61 C66 -48.0(2) . . . . ?
C49 C50 C61 C66 135.76(18) . . . . ?
Na2 C50 C61 C66 95.50(16) . . . . ?
C51 C50 C61 C62 131.50(19) . . . . ?
C49 C50 C61 C62 -44.8(2) . . . . ?
Na2 C50 C61 C62 -85.02(15) . . . . ?
C51 C50 C61 Na2 -143.48(16) . . . . ?
C49 C50 C61 Na2 40.27(15) . . . . ?
C66 C61 C62 C63 1.7(3) . . . . ?
C50 C61 C62 C63 -177.79(16) . . . . ?
Na2 C61 C62 C63 96.94(16) . . . . ?
C66 C61 C62 Na2 -95.24(15) . . . . ?
C50 C61 C62 Na2 85.26(15) . . . . ?
C61 C62 C63 C64 -0.6(3) . . . . ?
Na2 C62 C63 C64 70.51(18) . . . . ?
C61 C62 C63 C67 175.53(16) . . . . ?
Na2 C62 C63 C67 -113.36(15) . . . . ?
C62 C63 C64 C65 -0.3(3) . . . . ?
C67 C63 C64 C65 -176.51(17) . . . . ?
C63 C64 C65 C66 0.2(3) . . . . ?
C63 C64 C65 C71B -178.6(11) . . . . ?
C63 C64 C65 C71 178.62(19) . . . . ?
C62 C61 C66 C65 -1.9(3) . . . . ?
C50 C61 C66 C65 177.60(16) . . . . ?
Na2 C61 C66 C65 -91.72(17) . . . . ?
C64 C65 C66 C61 1.0(3) . . . . ?
C71B C65 C66 C61 179.8(11) . . . . ?
C71 C65 C66 C61 -177.51(18) . . . . ?
C62 C63 C67 C69 142.37(19) . . . . ?
C64 C63 C67 C69 -41.6(2) . . . . ?
C62 C63 C67 C70 -98.9(2) . . . . ?
C64 C63 C67 C70 77.2(2) . . . . ?
C62 C63 C67 C68 21.0(2) . . . . ?
C64 C63 C67 C68 -163.01(17) . . . . ?
C64 C65 C71 C72 1.5(3) . . . . ?
C66 C65 C71 C72 180.0(2) . . . . ?
C64 C65 C71 C74 123.4(3) . . . . ?
C66 C65 C71 C74 -58.1(3) . . . . ?
C64 C65 C71 C73 -119.2(2) . . . . ?
C66 C65 C71 C73 59.2(3) . . . . ?
C64 C65 C71B C72B -63.4(16) . . . . ?
C66 C65 C71B C72B 117.8(14) . . . . ?
C64 C65 C71B C74B 55.6(17) . . . . ?
C66 C65 C71B C74B -123.2(13) . . . . ?
C64 C65 C71B C73B 175.4(12) . . . . ?
C66 C65 C71B C73B -3.4(18) . . . . ?
C53 C52 C75 C76 -148.0(7) . . . . ?
C51 C52 C75 C76 39.1(9) . . . . ?
C53 C52 C75 C77 90.6(8) . . . . ?
C51 C52 C75 C77 -82.3(9) . . . . ?
C53 C52 C75 C78 -30.2(8) . . . . ?
C51 C52 C75 C78 156.9(7) . . . . ?
C53 C52 C75B C76B -177.5(5) . . . . ?
C51 C52 C75B C76B 4.7(6) . . . . ?
C53 C52 C75B C77B 60.5(6) . . . . ?
C51 C52 C75B C77B -117.3(5) . . . . ?
C53 C52 C75B C78B -58.1(6) . . . . ?
C51 C52 C75B C78B 124.1(5) . . . . ?
C56 C57 C79 C80 27.3(4) . . . . ?
C58 C57 C79 C80 -157.8(3) . . . . ?
C56 C57 C79 C82 148.1(3) . . . . ?
C58 C57 C79 C82 -37.0(4) . . . . ?
C56 C57 C79 C81 -92.2(3) . . . . ?
C58 C57 C79 C81 82.8(3) . . . . ?
C56 C57 C79B C80B 94.0(14) . . . . ?
C58 C57 C79B C80B -94.8(14) . . . . ?
C56 C57 C79B C82B -148.4(13) . . . . ?
C58 C57 C79B C82B 22.8(18) . . . . ?
C56 C57 C79B C81B -22.6(18) . . . . ?
C58 C57 C79B C81B 148.7(13) . . . . ?
C58 C59 C83 C88 149.29(18) . . . . ?
C60 C59 C83 C88 -36.5(3) . . . . ?
Na1 C59 C83 C88 48.0(2) . . . . ?
C58 C59 C83 C84 -32.5(3) . . . . ?
C60 C59 C83 C84 141.75(18) . . . . ?
Na1 C59 C83 C84 -133.71(15) . . . . ?
C88 C83 C84 C85 -0.2(3) . . . . ?
C59 C83 C84 C85 -178.53(18) . . . . ?
C83 C84 C85 C86 1.4(3) . . . . ?
C83 C84 C85 C89 178.7(2) . . . . ?
C84 C85 C86 C87 -1.0(3) . . . . ?
C89 C85 C86 C87 -178.5(2) . . . . ?
C85 C86 C87 C88 -0.4(3) . . . . ?
C85 C86 C87 C93 -178.10(19) . . . . ?
C84 C83 C88 C87 -1.3(3) . . . . ?
C59 C83 C88 C87 176.95(17) . . . . ?
C86 C87 C88 C83 1.6(3) . . . . ?
C93 C87 C88 C83 179.29(17) . . . . ?
C86 C85 C89 C90 -174.0(2) . . . . ?
C84 C85 C89 C90 8.7(4) . . . . ?
C86 C85 C89 C92 66.5(3) . . . . ?
C84 C85 C89 C92 -110.7(3) . . . . ?
C86 C85 C89 C91 -53.2(3) . . . . ?
C84 C85 C89 C91 129.5(2) . . . . ?
C86 C87 C93 C96 -162.01(18) . . . . ?
C88 C87 C93 C96 20.4(3) . . . . ?
C86 C87 C93 C94 78.0(2) . . . . ?
C88 C87 C93 C94 -99.5(2) . . . . ?
C86 C87 C93 C95 -41.3(3) . . . . ?
C88 C87 C93 C95 141.08(19) . . . . ?
C87 C93 C96 Na2 -11.7(3) . . . . ?
C94 C93 C96 Na2 107.87(19) . . . . ?
C95 C93 C96 Na2 -133.76(17) . . . . ?
C97 C98 C99 C100 35(2) . . . . ?
C98 C99 C100 C101 77.1(15) . . . . ?
C99 C100 C101 C102 175.9(6) . . . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mk250_sq
_database_code_depnum_ccdc_archive 'CCDC 2206683'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H68 Li N, 0.5 (C7 H8)'
_chemical_formula_sum            'C58.50 H76 Li N'
_chemical_formula_weight         800.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4471(4)
_cell_length_b                   13.5815(5)
_cell_length_c                   17.3549(6)
_cell_angle_alpha                81.887(3)
_cell_angle_beta                 74.552(3)
_cell_angle_gamma                83.586(3)
_cell_volume                     2566.86(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37667
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      63.88

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_F_000             874
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.276
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_T_max  0.9625
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1464 frames, detector distance = 80 mm
;
_diffrn_reflns_number            28675
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.868
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             11244
_reflns_number_gt                9263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²+0.6011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11244
_refine_ls_number_parameters     633
_refine_ls_number_restraints     702
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.3344(3) 0.5359(3) 0.2930(2) 0.0807(11) Uani 1 1 d . . . . .
N1 N 0.49712(9) 0.56549(7) 0.27260(6) 0.0309(2) Uani 1 1 d . . . . .
C1 C 0.53608(11) 0.65654(9) 0.23312(7) 0.0313(2) Uani 1 1 d . . . . .
C2 C 0.46923(12) 0.75067(9) 0.23022(7) 0.0355(3) Uani 1 1 d . . . . .
C3 C 0.52774(13) 0.82974(9) 0.18059(8) 0.0424(3) Uani 1 1 d . . . . .
H3 H 0.482794 0.892723 0.177627 0.051 Uiso 1 1 calc R U . . .
C4 C 0.64970(13) 0.82249(10) 0.13429(8) 0.0425(3) Uani 1 1 d . . . . .
C5 C 0.71485(12) 0.73055(9) 0.13887(7) 0.0369(3) Uani 1 1 d . . . . .
H5 H 0.797443 0.723101 0.109285 0.044 Uiso 1 1 calc R U . . .
C6 C 0.65896(11) 0.64849(9) 0.18713(7) 0.0319(3) Uani 1 1 d . . . . .
C7 C 0.69900(11) 0.54504(9) 0.19881(7) 0.0313(2) Uani 1 1 d . . . . .
C8 C 0.80677(12) 0.49002(9) 0.16477(7) 0.0344(3) Uani 1 1 d . . . . .
H8 H 0.872773 0.523107 0.129239 0.041 Uiso 1 1 calc R U . . .
C9 C 0.81706(12) 0.38764(9) 0.18287(7) 0.0355(3) Uani 1 1 d . . . . .
C10 C 0.71728(12) 0.34244(9) 0.23764(7) 0.0350(3) Uani 1 1 d . . . . .
H10 H 0.725238 0.272224 0.251374 0.042 Uiso 1 1 calc R U . . .
C11 C 0.60799(11) 0.39383(9) 0.27290(7) 0.0317(2) Uani 1 1 d . . . . .
C12 C 0.59740(11) 0.49848(8) 0.25138(7) 0.0297(2) Uani 1 1 d . . . . .
C13 C 0.34186(12) 0.76953(9) 0.27880(7) 0.0339(3) Uani 1 1 d . . . . .
C14 C 0.30867(12) 0.73691(9) 0.36106(7) 0.0342(3) Uani 1 1 d . . . . .
H14 H 0.364981 0.694891 0.384722 0.041 Uiso 1 1 calc R U . . .
C15 C 0.19380(11) 0.76490(9) 0.40953(7) 0.0329(3) Uani 1 1 d . . . . .
C16 C 0.11105(12) 0.82090(9) 0.37216(7) 0.0345(3) Uani 1 1 d . . . . .
H16 H 0.031858 0.837973 0.403942 0.041 Uiso 1 1 calc R U . . .
C17 C 0.13932(12) 0.85332(9) 0.28957(8) 0.0358(3) Uani 1 1 d . . . . .
C18 C 0.25593(12) 0.82736(9) 0.24408(7) 0.0364(3) Uani 1 1 d . . . . .
H18 H 0.277627 0.849493 0.188072 0.044 Uiso 1 1 calc R U . . .
C19 C 0.16218(12) 0.73456(10) 0.50092(7) 0.0385(3) Uani 1 1 d . . . . .
C20 C 0.26830(16) 0.74620(16) 0.53499(9) 0.0593(4) Uani 1 1 d . . . . .
H20A H 0.246528 0.725884 0.593170 0.089 Uiso 1 1 calc R U . . .
H20B H 0.287659 0.816109 0.524508 0.089 Uiso 1 1 calc R U . . .
H20C H 0.339268 0.704132 0.509299 0.089 Uiso 1 1 calc R U . . .
C21 C 0.13419(17) 0.62500(13) 0.51688(10) 0.0586(4) Uani 1 1 d . . . . .
H21A H 0.119454 0.602780 0.574648 0.088 Uiso 1 1 calc R U . . .
H21B H 0.203426 0.584475 0.487287 0.088 Uiso 1 1 calc R U . . .
H21C H 0.061735 0.617501 0.498952 0.088 Uiso 1 1 calc R U . . .
C22 C 0.04959(17) 0.79560(15) 0.54456(9) 0.0634(5) Uani 1 1 d . . . . .
H22A H 0.034078 0.775827 0.602698 0.095 Uiso 1 1 calc R U . . .
H22B H -0.020768 0.783374 0.526149 0.095 Uiso 1 1 calc R U . . .
H22C H 0.063353 0.866711 0.532789 0.095 Uiso 1 1 calc R U . . .
C23 C 0.0407(2) 0.91694(16) 0.25397(15) 0.0449(4) Uani 0.903(6) 1 d D U P A 1
C24 C -0.0625(2) 0.8518(2) 0.25898(16) 0.0655(7) Uani 0.903(6) 1 d D U P A 1
H24A H -0.127386 0.892367 0.239390 0.098 Uiso 0.903(6) 1 calc R U P A 1
H24B H -0.094842 0.824095 0.315018 0.098 Uiso 0.903(6) 1 calc R U P A 1
H24C H -0.031463 0.797263 0.225745 0.098 Uiso 0.903(6) 1 calc R U P A 1
C25 C -0.0120(3) 1.0040(2) 0.30291(14) 0.0677(7) Uani 0.903(6) 1 d D U P A 1
H25A H -0.073394 1.044148 0.279545 0.102 Uiso 0.903(6) 1 calc R U P A 1
H25B H 0.053239 1.045476 0.301957 0.102 Uiso 0.903(6) 1 calc R U P A 1
H25C H -0.049584 0.978066 0.358643 0.102 Uiso 0.903(6) 1 calc R U P A 1
C26 C 0.0902(3) 0.9593(3) 0.16639(15) 0.0590(7) Uani 0.903(6) 1 d D U P A 1
H26A H 0.024709 0.998686 0.146655 0.088 Uiso 0.903(6) 1 calc R U P A 1
H26B H 0.122154 0.904473 0.133619 0.088 Uiso 0.903(6) 1 calc R U P A 1
H26C H 0.155492 1.002082 0.162659 0.088 Uiso 0.903(6) 1 calc R U P A 1
C23B C 0.0491(19) 0.8977(16) 0.2534(14) 0.0449(4) Uani 0.097(6) 1 d D U P A 2
C24B C -0.008(2) 0.8144(14) 0.2281(14) 0.063(3) Uani 0.097(6) 1 d D U P A 2
H24D H -0.072407 0.843810 0.202324 0.094 Uiso 0.097(6) 1 calc R U P A 2
H24E H 0.054371 0.777456 0.190146 0.094 Uiso 0.097(6) 1 calc R U P A 2
H24F H -0.042937 0.768860 0.275775 0.094 Uiso 0.097(6) 1 calc R U P A 2
C25B C -0.055(2) 0.9537(19) 0.3096(12) 0.066(4) Uani 0.097(6) 1 d D U P A 2
H25D H -0.115337 0.983057 0.280241 0.099 Uiso 0.097(6) 1 calc R U P A 2
H25E H -0.093788 0.907215 0.355457 0.099 Uiso 0.097(6) 1 calc R U P A 2
H25F H -0.023336 1.006790 0.329108 0.099 Uiso 0.097(6) 1 calc R U P A 2
C26B C 0.100(3) 0.971(2) 0.1802(17) 0.0590(7) Uani 0.097(6) 1 d D U P A 2
H26D H 0.034489 1.001272 0.156068 0.088 Uiso 0.097(6) 1 calc R U P A 2
H26E H 0.137100 1.023701 0.196958 0.088 Uiso 0.097(6) 1 calc R U P A 2
H26F H 0.162090 0.935970 0.140623 0.088 Uiso 0.097(6) 1 calc R U P A 2
C27 C 0.7100(5) 0.9171(4) 0.0840(3) 0.0438(9) Uani 0.588(8) 1 d D U P B 1
C28 C 0.6979(4) 1.0034(2) 0.1350(3) 0.0598(11) Uani 0.588(8) 1 d D U P B 1
H28A H 0.737075 1.060668 0.101085 0.090 Uiso 0.588(8) 1 calc R U P B 1
H28B H 0.737315 0.981973 0.178925 0.090 Uiso 0.588(8) 1 calc R U P B 1
H28C H 0.611672 1.022555 0.157478 0.090 Uiso 0.588(8) 1 calc R U P B 1
C29 C 0.6415(3) 0.9493(4) 0.0204(3) 0.0670(13) Uani 0.588(8) 1 d D U P B 1
H29A H 0.674461 1.009322 -0.012828 0.100 Uiso 0.588(8) 1 calc R U P B 1
H29B H 0.555285 0.963698 0.046268 0.100 Uiso 0.588(8) 1 calc R U P B 1
H29C H 0.650388 0.895675 -0.013575 0.100 Uiso 0.588(8) 1 calc R U P B 1
C30 C 0.8444(5) 0.8965(8) 0.0437(5) 0.0530(16) Uani 0.588(8) 1 d D U P B 1
H30A H 0.878814 0.959221 0.017017 0.080 Uiso 0.588(8) 1 calc R U P B 1
H30B H 0.853640 0.850102 0.003661 0.080 Uiso 0.588(8) 1 calc R U P B 1
H30C H 0.887263 0.867099 0.084359 0.080 Uiso 0.588(8) 1 calc R U P B 1
C27B C 0.6918(8) 0.9080(6) 0.0678(5) 0.0438(9) Uani 0.412(8) 1 d D U P B 2
C28B C 0.6440(7) 1.0085(3) 0.0984(5) 0.073(2) Uani 0.412(8) 1 d D U P B 2
H28D H 0.689306 1.061442 0.062289 0.109 Uiso 0.412(8) 1 calc R U P B 2
H28E H 0.654472 1.007737 0.152687 0.109 Uiso 0.412(8) 1 calc R U P B 2
H28F H 0.557529 1.021028 0.099716 0.109 Uiso 0.412(8) 1 calc R U P B 2
C29B C 0.6545(7) 0.9021(6) -0.0091(4) 0.0692(16) Uani 0.412(8) 1 d D U P B 2
H29D H 0.682772 0.959167 -0.048506 0.104 Uiso 0.412(8) 1 calc R U P B 2
H29E H 0.565737 0.903430 0.002767 0.104 Uiso 0.412(8) 1 calc R U P B 2
H29F H 0.690934 0.840025 -0.031256 0.104 Uiso 0.412(8) 1 calc R U P B 2
C30B C 0.8300(8) 0.9029(11) 0.0480(7) 0.055(2) Uani 0.412(8) 1 d D U P B 2
H30D H 0.859267 0.960052 0.009015 0.083 Uiso 0.412(8) 1 calc R U P B 2
H30E H 0.863826 0.840883 0.024888 0.083 Uiso 0.412(8) 1 calc R U P B 2
H30F H 0.855860 0.904609 0.097216 0.083 Uiso 0.412(8) 1 calc R U P B 2
C31 C 0.93167(13) 0.32167(10) 0.14749(8) 0.0443(3) Uani 1 1 d . . . . .
C32 C 1.02278(16) 0.38026(12) 0.08066(11) 0.0639(5) Uani 1 1 d . . . . .
H32A H 1.094626 0.335906 0.060092 0.096 Uiso 1 1 calc R U . . .
H32B H 1.047068 0.435397 0.102289 0.096 Uiso 1 1 calc R U . . .
H32C H 0.984916 0.406980 0.036836 0.096 Uiso 1 1 calc R U . . .
C33 C 0.89703(18) 0.23522(13) 0.11247(11) 0.0658(5) Uani 1 1 d . . . . .
H33A H 0.970453 0.193311 0.090386 0.099 Uiso 1 1 calc R U . . .
H33B H 0.857157 0.261723 0.069586 0.099 Uiso 1 1 calc R U . . .
H33C H 0.841272 0.195235 0.154999 0.099 Uiso 1 1 calc R U . . .
C34 C 0.99304(16) 0.27953(15) 0.21486(12) 0.0653(5) Uani 1 1 d . . . . .
H34A H 1.065297 0.236153 0.193221 0.098 Uiso 1 1 calc R U . . .
H34B H 0.936066 0.240932 0.257664 0.098 Uiso 1 1 calc R U . . .
H34C H 1.017006 0.334560 0.236790 0.098 Uiso 1 1 calc R U . . .
C35 C 0.51209(11) 0.33621(8) 0.33088(7) 0.0319(2) Uani 1 1 d . . . . .
C36 C 0.48385(12) 0.24636(9) 0.31321(8) 0.0358(3) Uani 1 1 d . . . . .
H36 H 0.521514 0.225486 0.261762 0.043 Uiso 1 1 calc R U . . .
C37 C 0.40181(12) 0.18578(9) 0.36873(8) 0.0369(3) Uani 1 1 d . . . . .
C38 C 0.34981(12) 0.21741(9) 0.44396(8) 0.0358(3) Uani 1 1 d . . . . .
H38 H 0.293751 0.177241 0.482441 0.043 Uiso 1 1 calc R U . . .
C39 C 0.37697(11) 0.30608(9) 0.46506(7) 0.0317(2) Uani 1 1 d . . . . .
C40 C 0.45590(11) 0.36597(8) 0.40716(7) 0.0309(2) Uani 1 1 d . . . . .
H40 H 0.472048 0.428227 0.419531 0.037 Uiso 1 1 calc R U . . .
C41 C 0.37703(14) 0.08537(10) 0.34760(9) 0.0451(3) Uani 1 1 d . . . . .
C42 C 0.34449(18) 0.10029(12) 0.26648(11) 0.0570(4) Uani 1 1 d . . . . .
H42A H 0.329196 0.035924 0.253215 0.086 Uiso 1 1 calc R U . . .
H42B H 0.412069 0.128338 0.224574 0.086 Uiso 1 1 calc R U . . .
H42C H 0.271360 0.146175 0.269722 0.086 Uiso 1 1 calc R U . . .
C43 C 0.49238(18) 0.01506(12) 0.34216(12) 0.0627(5) Uani 1 1 d . . . . .
H43A H 0.479266 -0.048728 0.326757 0.094 Uiso 1 1 calc R U . . .
H43B H 0.511681 0.003784 0.394591 0.094 Uiso 1 1 calc R U . . .
H43C H 0.560060 0.045100 0.301656 0.094 Uiso 1 1 calc R U . . .
C44 C 0.27372(19) 0.03590(13) 0.41103(12) 0.0679(5) Uani 1 1 d . . . . .
H44A H 0.261123 -0.027398 0.394576 0.102 Uiso 1 1 calc R U . . .
H44B H 0.198951 0.080108 0.416319 0.102 Uiso 1 1 calc R U . . .
H44C H 0.294871 0.023279 0.462864 0.102 Uiso 1 1 calc R U . . .
C45 C 0.32147(12) 0.33124(9) 0.55142(7) 0.0342(3) Uani 1 1 d . . . . .
C46 C 0.35149(14) 0.24314(11) 0.61119(8) 0.0434(3) Uani 1 1 d . . . . .
H46A H 0.319081 0.260194 0.666296 0.065 Uiso 1 1 calc R U . . .
H46B H 0.439859 0.229196 0.600368 0.065 Uiso 1 1 calc R U . . .
H46C H 0.314635 0.183973 0.604911 0.065 Uiso 1 1 calc R U . . .
C47 C 0.18330(12) 0.35003(10) 0.56563(8) 0.0399(3) Uani 1 1 d . . . . .
H47A H 0.147558 0.365986 0.620773 0.060 Uiso 1 1 calc R U . . .
H47B H 0.149614 0.290098 0.557684 0.060 Uiso 1 1 calc R U . . .
H47C H 0.164358 0.406023 0.527520 0.060 Uiso 1 1 calc R U . . .
C48 C 0.37168(13) 0.42347(10) 0.56784(8) 0.0401(3) Uani 1 1 d . . . . .
H48A H 0.332827 0.437609 0.623110 0.060 Uiso 1 1 calc R U . . .
H48B H 0.354766 0.480680 0.530102 0.060 Uiso 1 1 calc R U . . .
H48C H 0.459700 0.411353 0.560848 0.060 Uiso 1 1 calc R U . . .
C49 C 0.1842(3) 0.5646(2) 0.19470(14) 0.0512(7) Uani 0.716(5) 1 d G U P C 1
C50 C 0.2556(4) 0.4766(2) 0.17818(15) 0.0487(8) Uani 0.716(5) 1 d G U P C 1
H50 H 0.301045 0.468650 0.124700 0.058 Uiso 0.716(5) 1 calc R U P C 1
C51 C 0.2603(4) 0.4002(2) 0.2399(2) 0.0523(8) Uani 0.716(5) 1 d G U P C 1
H51 H 0.309102 0.340035 0.228614 0.063 Uiso 0.716(5) 1 calc R U P C 1
C52 C 0.1938(4) 0.4118(2) 0.31816(18) 0.0496(8) Uani 0.716(5) 1 d G U P C 1
H52 H 0.194352 0.355715 0.362121 0.060 Uiso 0.716(5) 1 calc R U P C 1
C53 C 0.1224(3) 0.4998(2) 0.33468(13) 0.0474(7) Uani 0.716(5) 1 d G U P C 1
H53 H 0.076932 0.507757 0.388164 0.057 Uiso 0.716(5) 1 calc R U P C 1
C54 C 0.1176(3) 0.57622(19) 0.27296(15) 0.0500(7) Uani 0.716(5) 1 d G U P C 1
H54 H 0.068873 0.636374 0.284250 0.060 Uiso 0.716(5) 1 calc R U P C 1
C55 C 0.1727(4) 0.6484(2) 0.12714(17) 0.0814(10) Uani 0.716(5) 1 d . U P C 1
H55A H 0.086775 0.670788 0.132723 0.122 Uiso 0.716(5) 1 calc R U P C 1
H55B H 0.206791 0.623374 0.074835 0.122 Uiso 0.716(5) 1 calc R U P C 1
H55C H 0.217234 0.704425 0.130766 0.122 Uiso 0.716(5) 1 calc R U P C 1
C49B C 0.2674(10) 0.4943(6) 0.1773(4) 0.0472(15) Uani 0.284(5) 1 d G U P C 2
C50B C 0.2672(12) 0.4036(5) 0.2257(6) 0.0556(17) Uani 0.284(5) 1 d G U P C 2
H50B H 0.309282 0.345635 0.203467 0.067 Uiso 0.284(5) 1 calc R U P C 2
C51B C 0.2054(12) 0.3976(6) 0.3067(5) 0.0472(15) Uani 0.284(5) 1 d G U P C 2
H51B H 0.205298 0.335548 0.339760 0.057 Uiso 0.284(5) 1 calc R U P C 2
C52B C 0.1438(9) 0.4823(7) 0.3393(4) 0.0471(16) Uani 0.284(5) 1 d G U P C 2
H52B H 0.102303 0.478620 0.397990 0.057 Uiso 0.284(5) 1 calc R U P C 2
C53B C 0.1440(7) 0.5731(5) 0.2909(4) 0.0498(16) Uani 0.284(5) 1 d G U P C 2
H53B H 0.098762 0.633894 0.314140 0.060 Uiso 0.284(5) 1 calc R U P C 2
C54B C 0.2058(8) 0.5791(5) 0.2099(4) 0.0545(16) Uani 0.284(5) 1 d G U P C 2
H54B H 0.205882 0.641125 0.176845 0.065 Uiso 0.284(5) 1 calc R U P C 2
C55B C 0.3264(6) 0.4868(5) 0.0906(4) 0.0641(19) Uani 0.284(5) 1 d . U P C 2
H55D H 0.329771 0.553686 0.060744 0.096 Uiso 0.284(5) 1 calc R U P C 2
H55E H 0.279126 0.446468 0.069199 0.096 Uiso 0.284(5) 1 calc R U P C 2
H55F H 0.409026 0.455154 0.084803 0.096 Uiso 0.284(5) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 N1 1.879(3) . ?
Li1 C53B 2.191(9) . ?
Li1 C52B 2.278(10) . ?
Li1 C54B 2.301(9) . ?
Li1 C52 2.377(6) . ?
Li1 C53 2.425(5) . ?
Li1 C51B 2.465(13) . ?
Li1 C49B 2.485(10) . ?
Li1 C51 2.493(6) . ?
Li1 C50B 2.563(12) . ?
Li1 C54 2.585(5) . ?
Li1 C50 2.648(5) . ?
N1 C12 1.3848(15) . ?
N1 C1 1.3852(15) . ?
C1 C2 1.4164(17) . ?
C1 C6 1.4211(17) . ?
C2 C3 1.3914(17) . ?
C2 C13 1.4916(17) . ?
C3 C4 1.4136(18) . ?
C4 C5 1.3846(18) . ?
C4 C27B 1.537(10) . ?
C4 C27 1.565(7) . ?
C5 C6 1.4012(17) . ?
C6 C7 1.4319(16) . ?
C7 C8 1.3999(16) . ?
C7 C12 1.4217(16) . ?
C8 C9 1.3805(17) . ?
C9 C10 1.4137(18) . ?
C9 C31 1.5377(17) . ?
C10 C11 1.3944(17) . ?
C11 C12 1.4177(16) . ?
C11 C35 1.4870(16) . ?
C13 C14 1.3960(17) . ?
C13 C18 1.3990(19) . ?
C14 C15 1.4038(16) . ?
C15 C16 1.3869(18) . ?
C15 C19 1.5360(17) . ?
C16 C17 1.3998(17) . ?
C17 C23B 1.39(3) . ?
C17 C18 1.3933(18) . ?
C17 C23 1.551(3) . ?
C19 C20 1.517(2) . ?
C19 C21 1.529(2) . ?
C19 C22 1.5298(19) . ?
C23 C26 1.526(2) . ?
C23 C25 1.527(3) . ?
C23 C24 1.531(3) . ?
C23B C26B 1.527(10) . ?
C23B C25B 1.531(10) . ?
C23B C24B 1.537(10) . ?
C27 C29 1.507(5) . ?
C27 C30 1.524(5) . ?
C27 C28 1.540(5) . ?
C27B C29B 1.521(7) . ?
C27B C30B 1.523(7) . ?
C27B C28B 1.525(7) . ?
C31 C33 1.529(2) . ?
C31 C32 1.532(2) . ?
C31 C34 1.532(2) . ?
C35 C36 1.3908(17) . ?
C35 C40 1.4032(16) . ?
C36 C37 1.3979(18) . ?
C37 C38 1.3895(18) . ?
C37 C41 1.5354(18) . ?
C38 C39 1.3964(17) . ?
C39 C40 1.3919(16) . ?
C39 C45 1.5348(16) . ?
C41 C44 1.529(2) . ?
C41 C43 1.530(2) . ?
C41 C42 1.531(2) . ?
C45 C48 1.5264(18) . ?
C45 C47 1.5320(19) . ?
C45 C46 1.5406(18) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 C55 1.536(4) . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C49B C50B 1.3900 . ?
C49B C54B 1.3900 . ?
C49B C55B 1.490(9) . ?
C50B C51B 1.3900 . ?
C51B C52B 1.3900 . ?
C52B C53B 1.3900 . ?
C53B C54B 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Li1 C53B 153.3(3) . . ?
N1 Li1 C52B 169.1(3) . . ?
C53B Li1 C52B 36.17(14) . . ?
N1 Li1 C54B 127.4(3) . . ?
C53B Li1 C54B 35.95(13) . . ?
C52B Li1 C54B 63.4(2) . . ?
N1 Li1 C52 147.7(3) . . ?
N1 Li1 C53 173.7(2) . . ?
C52 Li1 C53 33.63(7) . . ?
N1 Li1 C51B 142.6(3) . . ?
C53B Li1 C51B 62.0(2) . . ?
C52B Li1 C51B 33.79(17) . . ?
C54B Li1 C51B 71.3(2) . . ?
N1 Li1 C49B 116.8(3) . . ?
C53B Li1 C49B 61.6(2) . . ?
C52B Li1 C49B 71.3(2) . . ?
C54B Li1 C49B 33.49(13) . . ?
C51B Li1 C49B 58.2(2) . . ?
N1 Li1 C51 126.0(2) . . ?
C52 Li1 C51 33.06(8) . . ?
C53 Li1 C51 58.60(11) . . ?
N1 Li1 C50B 123.1(3) . . ?
C53B Li1 C50B 71.1(3) . . ?
C52B Li1 C50B 59.3(3) . . ?
C54B Li1 C50B 59.1(2) . . ?
C51B Li1 C50B 32.02(15) . . ?
C49B Li1 C50B 31.92(14) . . ?
N1 Li1 C54 151.3(2) . . ?
C52 Li1 C54 57.87(10) . . ?
C53 Li1 C54 32.01(6) . . ?
C51 Li1 C54 66.37(11) . . ?
N1 Li1 C50 119.93(17) . . ?
C52 Li1 C50 56.95(11) . . ?
C53 Li1 C50 66.29(11) . . ?
C51 Li1 C50 31.19(6) . . ?
C54 Li1 C50 54.77(9) . . ?
C12 N1 C1 104.42(9) . . ?
C12 N1 Li1 125.17(15) . . ?
C1 N1 Li1 121.62(17) . . ?
N1 C1 C2 128.94(11) . . ?
N1 C1 C6 112.32(10) . . ?
C2 C1 C6 118.66(11) . . ?
C3 C2 C1 117.53(11) . . ?
C3 C2 C13 118.86(11) . . ?
C1 C2 C13 123.59(11) . . ?
C2 C3 C4 124.29(12) . . ?
C5 C4 C3 117.63(11) . . ?
C5 C4 C27B 122.9(3) . . ?
C3 C4 C27B 117.8(3) . . ?
C5 C4 C27 121.7(2) . . ?
C3 C4 C27 120.6(2) . . ?
C4 C5 C6 120.01(12) . . ?
C5 C6 C1 121.87(11) . . ?
C5 C6 C7 132.50(11) . . ?
C1 C6 C7 105.50(10) . . ?
C8 C7 C12 121.91(11) . . ?
C8 C7 C6 132.49(11) . . ?
C12 C7 C6 105.39(10) . . ?
C9 C8 C7 119.95(11) . . ?
C8 C9 C10 117.71(11) . . ?
C8 C9 C31 123.23(11) . . ?
C10 C9 C31 119.06(11) . . ?
C11 C10 C9 124.50(11) . . ?
C10 C11 C12 117.01(11) . . ?
C10 C11 C35 118.33(10) . . ?
C12 C11 C35 124.65(10) . . ?
N1 C12 C11 128.75(11) . . ?
N1 C12 C7 112.38(10) . . ?
C11 C12 C7 118.83(10) . . ?
C14 C13 C18 118.65(11) . . ?
C14 C13 C2 120.75(12) . . ?
C18 C13 C2 120.40(11) . . ?
C13 C14 C15 121.36(12) . . ?
C16 C15 C14 117.79(11) . . ?
C16 C15 C19 121.60(11) . . ?
C14 C15 C19 120.62(11) . . ?
C15 C16 C17 122.75(11) . . ?
C23B C17 C18 121.4(8) . . ?
C23B C17 C16 120.3(9) . . ?
C18 C17 C16 117.68(12) . . ?
C18 C17 C23 123.67(13) . . ?
C16 C17 C23 118.65(13) . . ?
C17 C18 C13 121.66(11) . . ?
C20 C19 C21 108.79(13) . . ?
C20 C19 C22 109.34(13) . . ?
C21 C19 C22 107.74(13) . . ?
C20 C19 C15 110.81(11) . . ?
C21 C19 C15 108.17(11) . . ?
C22 C19 C15 111.88(11) . . ?
C26 C23 C25 108.21(18) . . ?
C26 C23 C24 108.8(2) . . ?
C25 C23 C24 108.1(2) . . ?
C26 C23 C17 112.5(2) . . ?
C25 C23 C17 110.10(19) . . ?
C24 C23 C17 108.91(15) . . ?
C17 C23B C26B 111(2) . . ?
C17 C23B C25B 113.9(16) . . ?
C26B C23B C25B 107.5(13) . . ?
C17 C23B C24B 107.8(15) . . ?
C26B C23B C24B 110.2(13) . . ?
C25B C23B C24B 105.9(13) . . ?
C29 C27 C30 109.4(5) . . ?
C29 C27 C28 108.5(4) . . ?
C30 C27 C28 107.7(4) . . ?
C29 C27 C4 105.5(4) . . ?
C30 C27 C4 113.1(5) . . ?
C28 C27 C4 112.4(4) . . ?
C29B C27B C30B 108.3(7) . . ?
C29B C27B C28B 109.4(6) . . ?
C30B C27B C28B 107.4(7) . . ?
C29B C27B C4 113.6(6) . . ?
C30B C27B C4 107.6(7) . . ?
C28B C27B C4 110.3(5) . . ?
C33 C31 C32 108.35(13) . . ?
C33 C31 C34 109.08(14) . . ?
C32 C31 C34 108.65(15) . . ?
C33 C31 C9 109.98(13) . . ?
C32 C31 C9 111.97(11) . . ?
C34 C31 C9 108.76(12) . . ?
C36 C35 C40 118.30(11) . . ?
C36 C35 C11 120.28(10) . . ?
C40 C35 C11 121.18(11) . . ?
C35 C36 C37 122.11(11) . . ?
C38 C37 C36 117.63(11) . . ?
C38 C37 C41 122.07(11) . . ?
C36 C37 C41 120.22(11) . . ?
C37 C38 C39 122.39(11) . . ?
C40 C39 C38 118.20(11) . . ?
C40 C39 C45 123.24(11) . . ?
C38 C39 C45 118.53(10) . . ?
C39 C40 C35 121.30(11) . . ?
C44 C41 C43 107.90(14) . . ?
C44 C41 C42 108.56(15) . . ?
C43 C41 C42 109.49(13) . . ?
C44 C41 C37 112.67(12) . . ?
C43 C41 C37 108.28(13) . . ?
C42 C41 C37 109.87(12) . . ?
C48 C45 C47 108.77(11) . . ?
C48 C45 C39 112.14(10) . . ?
C47 C45 C39 109.27(11) . . ?
C48 C45 C46 107.69(11) . . ?
C47 C45 C46 109.57(11) . . ?
C39 C45 C46 109.37(10) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C55 121.1(2) . . ?
C54 C49 C55 118.8(2) . . ?
C50 C49 Li1 73.17(14) . . ?
C54 C49 Li1 70.51(12) . . ?
C55 C49 Li1 130.8(2) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 Li1 76.66(14) . . ?
C51 C50 Li1 68.23(16) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 Li1 80.58(16) . . ?
C52 C51 Li1 68.89(13) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 Li1 75.11(15) . . ?
C51 C52 Li1 78.05(14) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 Li1 80.32(16) . . ?
C52 C53 Li1 71.26(16) . . ?
C53 C54 C49 120.0 . . ?
C53 C54 Li1 67.67(15) . . ?
C49 C54 Li1 79.02(13) . . ?
C50B C49B C54B 120.0 . . ?
C50B C49B C55B 113.6(6) . . ?
C54B C49B C55B 126.1(6) . . ?
C50B C49B Li1 77.1(4) . . ?
C54B C49B Li1 65.9(3) . . ?
C55B C49B Li1 135.1(7) . . ?
C51B C50B C49B 120.0 . . ?
C51B C50B Li1 70.1(3) . . ?
C49B C50B Li1 71.0(3) . . ?
C50B C51B C52B 120.0 . . ?
C50B C51B Li1 77.9(3) . . ?
C52B C51B Li1 65.7(3) . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B Li1 80.5(4) . . ?
C53B C52B Li1 68.5(3) . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B Li1 76.3(3) . . ?
C52B C53B Li1 75.3(4) . . ?
C53B C54B C49B 120.0 . . ?
C53B C54B Li1 67.7(3) . . ?
C49B C54B Li1 80.6(3) . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.037



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mm31
_database_code_depnum_ccdc_archive 'CCDC 2206688'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H80 Cs N'
_chemical_formula_sum            'C62 H80 Cs N'
_chemical_formula_weight         972.18

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'
Cs Cs -0.3680 2.1192 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   23.0295(11)
_cell_length_b                   24.6284(11)
_cell_length_c                   19.9647(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.290(3)
_cell_angle_gamma                90
_cell_volume                     11104.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    27559
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      29.61

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 216 frames, detector distance = 100 mm
;
_diffrn_reflns_number            54595
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.487
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             25870
_reflns_number_gt                15048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.837
_reflns_Friedel_fraction_full    0.863

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+2.1236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         25870
_refine_ls_number_parameters     1599
_refine_ls_number_restraints     1900
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.75049(3) 0.48158(2) 0.62736(3) 0.06054(13) Uani 1 1 d . . . . .
Cs2 Cs 0.75058(3) 0.99839(6) 0.37706(3) 0.05917(13) Uani 1 1 d . . . . .
N1 N 0.7958(2) 0.50060(17) 0.5011(2) 0.0348(10) Uani 1 1 d . . . . .
N2 N 0.7964(2) 0.98497(18) 0.2493(2) 0.0363(10) Uani 1 1 d . . . . .
C1 C 0.8271(2) 0.4578(2) 0.4828(3) 0.0331(12) Uani 1 1 d . . . . .
C2 C 0.8142(2) 0.4019(2) 0.4845(3) 0.0375(12) Uani 1 1 d . . . . .
C3 C 0.8553(3) 0.3654(2) 0.4691(3) 0.0410(13) Uani 1 1 d . . . . .
H3 H 0.847088 0.327770 0.471998 0.049 Uiso 1 1 calc R U . . .
C4 C 0.9085(3) 0.3804(2) 0.4494(3) 0.0448(14) Uani 1 1 d . . . . .
C5 C 0.9203(2) 0.4353(2) 0.4461(3) 0.0402(12) Uani 1 1 d . . . . .
H5 H 0.955773 0.446969 0.433011 0.048 Uiso 1 1 calc R U . . .
C6 C 0.8805(2) 0.4736(2) 0.4618(3) 0.0393(13) Uani 1 1 d . . . . .
C7 C 0.8820(2) 0.5318(2) 0.4682(3) 0.0389(12) Uani 1 1 d . . . . .
C8 C 0.9235(3) 0.5713(2) 0.4581(3) 0.0468(14) Uani 1 1 d . . . . .
H8 H 0.957727 0.561216 0.441238 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9141(3) 0.6251(2) 0.4731(3) 0.0505(15) Uani 1 1 d . . . . .
C10 C 0.8632(3) 0.6377(2) 0.4987(3) 0.0510(15) Uani 1 1 d . . . . .
H10 H 0.857439 0.674653 0.509519 0.061 Uiso 1 1 calc R U . . .
C11 C 0.8204(3) 0.6004(2) 0.5094(3) 0.0435(13) Uani 1 1 d . . . . .
C12 C 0.8301(3) 0.5452(2) 0.4934(3) 0.0383(13) Uani 1 1 d . . . . .
C13 C 0.7588(2) 0.3818(2) 0.5046(3) 0.0379(12) Uani 1 1 d . . . . .
C14 C 0.7033(2) 0.3961(2) 0.4669(3) 0.0425(13) Uani 1 1 d . . . . .
H14 H 0.700827 0.419730 0.428908 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6515(3) 0.3763(2) 0.4840(3) 0.0486(15) Uani 1 1 d . . . . .
C16 C 0.6573(3) 0.3436(2) 0.5422(3) 0.0521(16) Uani 1 1 d . . . . .
H16 H 0.622290 0.331051 0.555517 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7108(3) 0.3288(2) 0.5809(3) 0.0487(15) Uani 1 1 d . . . . .
C18 C 0.7624(3) 0.3474(2) 0.5613(3) 0.0425(13) Uani 1 1 d . . . . .
H18 H 0.799949 0.326848 0.577242 0.051 Uiso 1 1 calc R U . . .
C19 C 0.5903(3) 0.3887(3) 0.4418(4) 0.0639(19) Uani 1 1 d . . . . .
C20 C 0.5922(3) 0.4182(4) 0.3762(4) 0.083(2) Uani 1 1 d . . . . .
H20A H 0.551746 0.426522 0.352550 0.125 Uiso 1 1 calc R U . . .
H20B H 0.611461 0.395164 0.346905 0.125 Uiso 1 1 calc R U . . .
H20C H 0.614597 0.451986 0.386334 0.125 Uiso 1 1 calc R U . . .
C21 C 0.5571(4) 0.4242(4) 0.4860(5) 0.097(3) Uani 1 1 d . . . . .
H21A H 0.517184 0.432113 0.460503 0.146 Uiso 1 1 calc R U . . .
H21B H 0.578728 0.458309 0.497522 0.146 Uiso 1 1 calc R U . . .
H21C H 0.554468 0.404717 0.528121 0.146 Uiso 1 1 calc R U . . .
C22 C 0.5561(4) 0.3355(4) 0.4251(6) 0.109(4) Uani 1 1 d . . . . .
H22A H 0.516107 0.343402 0.399598 0.163 Uiso 1 1 calc R U . . .
H22B H 0.553424 0.316625 0.467626 0.163 Uiso 1 1 calc R U . . .
H22C H 0.576739 0.312341 0.397381 0.163 Uiso 1 1 calc R U . . .
C23 C 0.7176(5) 0.2904(5) 0.6462(6) 0.068(2) Uani 0.737(10) 1 d D U P A 1
C24 C 0.6615(5) 0.2879(6) 0.6743(7) 0.091(3) Uani 0.737(10) 1 d D U P A 1
H24A H 0.667112 0.263062 0.713373 0.137 Uiso 0.737(10) 1 calc R U P A 1
H24B H 0.629010 0.274866 0.638771 0.137 Uiso 0.737(10) 1 calc R U P A 1
H24C H 0.652008 0.324253 0.689096 0.137 Uiso 0.737(10) 1 calc R U P A 1
C25 C 0.7307(6) 0.2329(4) 0.6246(6) 0.090(4) Uani 0.737(10) 1 d D U P A 1
H25A H 0.738949 0.209322 0.664942 0.135 Uiso 0.737(10) 1 calc R U P A 1
H25B H 0.765271 0.233492 0.602697 0.135 Uiso 0.737(10) 1 calc R U P A 1
H25C H 0.696384 0.218852 0.592332 0.135 Uiso 0.737(10) 1 calc R U P A 1
C26 C 0.7685(5) 0.3060(5) 0.7024(5) 0.079(3) Uani 0.737(10) 1 d D U P A 1
H26A H 0.772056 0.279506 0.739589 0.118 Uiso 0.737(10) 1 calc R U P A 1
H26B H 0.761361 0.342140 0.719595 0.118 Uiso 0.737(10) 1 calc R U P A 1
H26C H 0.805201 0.306429 0.684491 0.118 Uiso 0.737(10) 1 calc R U P A 1
C23B C 0.7053(11) 0.2939(11) 0.6360(13) 0.068(2) Uani 0.263(10) 1 d D U P A 2
C24B C 0.6778(14) 0.3245(13) 0.6875(15) 0.081(5) Uani 0.263(10) 1 d D U P A 2
H24D H 0.683304 0.303772 0.730191 0.122 Uiso 0.263(10) 1 calc R U P A 2
H24E H 0.635366 0.329374 0.669491 0.122 Uiso 0.263(10) 1 calc R U P A 2
H24F H 0.696811 0.360035 0.696164 0.122 Uiso 0.263(10) 1 calc R U P A 2
C25B C 0.6658(14) 0.2441(12) 0.6158(14) 0.088(5) Uani 0.263(10) 1 d D U P A 2
H25D H 0.663137 0.223152 0.656776 0.132 Uiso 0.263(10) 1 calc R U P A 2
H25E H 0.682924 0.221426 0.584304 0.132 Uiso 0.263(10) 1 calc R U P A 2
H25F H 0.626150 0.256025 0.593374 0.132 Uiso 0.263(10) 1 calc R U P A 2
C26B C 0.7648(11) 0.2722(14) 0.6692(17) 0.082(5) Uani 0.263(10) 1 d D U P A 2
H26D H 0.769225 0.274430 0.718987 0.123 Uiso 0.263(10) 1 calc R U P A 2
H26E H 0.795895 0.293642 0.654629 0.123 Uiso 0.263(10) 1 calc R U P A 2
H26F H 0.768089 0.234182 0.655813 0.123 Uiso 0.263(10) 1 calc R U P A 2
C27 C 0.9512(5) 0.3379(4) 0.4326(6) 0.0514(15) Uani 0.737(9) 1 d D U P B 1
C28 C 0.9227(5) 0.3086(5) 0.3674(6) 0.081(3) Uani 0.737(9) 1 d D U P B 1
H28A H 0.949537 0.280194 0.357241 0.121 Uiso 0.737(9) 1 calc R U P B 1
H28B H 0.914954 0.334564 0.329517 0.121 Uiso 0.737(9) 1 calc R U P B 1
H28C H 0.885374 0.292093 0.373441 0.121 Uiso 0.737(9) 1 calc R U P B 1
C29 C 0.9625(5) 0.2955(5) 0.4908(6) 0.078(3) Uani 0.737(9) 1 d D U P B 1
H29A H 0.989729 0.267680 0.480351 0.118 Uiso 0.737(9) 1 calc R U P B 1
H29B H 0.924884 0.278547 0.495120 0.118 Uiso 0.737(9) 1 calc R U P B 1
H29C H 0.979892 0.313533 0.533825 0.118 Uiso 0.737(9) 1 calc R U P B 1
C30 C 1.0094(4) 0.3608(4) 0.4240(7) 0.077(3) Uani 0.737(9) 1 d D U P B 1
H30A H 1.033457 0.332038 0.409253 0.116 Uiso 0.737(9) 1 calc R U P B 1
H30B H 1.030220 0.375805 0.467656 0.116 Uiso 0.737(9) 1 calc R U P B 1
H30C H 1.002786 0.389695 0.389567 0.116 Uiso 0.737(9) 1 calc R U P B 1
C27B C 0.9507(12) 0.3318(10) 0.4356(12) 0.0514(15) Uani 0.263(9) 1 d D U P B 2
C28B C 0.9274(12) 0.2739(9) 0.4352(15) 0.068(5) Uani 0.263(9) 1 d D U P B 2
H28D H 0.957397 0.248647 0.424866 0.101 Uiso 0.263(9) 1 calc R U P B 2
H28E H 0.891182 0.270473 0.400425 0.101 Uiso 0.263(9) 1 calc R U P B 2
H28F H 0.918804 0.265216 0.480195 0.101 Uiso 0.263(9) 1 calc R U P B 2
C29B C 1.0085(13) 0.3344(12) 0.4902(15) 0.075(5) Uani 0.263(9) 1 d D U P B 2
H29D H 1.010799 0.302627 0.520189 0.112 Uiso 0.263(9) 1 calc R U P B 2
H29E H 1.008662 0.367548 0.517359 0.112 Uiso 0.263(9) 1 calc R U P B 2
H29F H 1.042651 0.334607 0.467626 0.112 Uiso 0.263(9) 1 calc R U P B 2
C30B C 0.9660(14) 0.3424(11) 0.3675(13) 0.074(5) Uani 0.263(9) 1 d D U P B 2
H30D H 0.988460 0.376325 0.369254 0.111 Uiso 0.263(9) 1 calc R U P B 2
H30E H 0.929554 0.345423 0.332885 0.111 Uiso 0.263(9) 1 calc R U P B 2
H30F H 0.990024 0.312357 0.355632 0.111 Uiso 0.263(9) 1 calc R U P B 2
C31 C 0.9567(6) 0.6711(5) 0.4622(7) 0.0651(18) Uani 0.729(16) 1 d D U P C 1
C32 C 1.0141(6) 0.6498(5) 0.4463(10) 0.090(4) Uani 0.729(16) 1 d D U P C 1
H32A H 1.038285 0.680299 0.436186 0.134 Uiso 0.729(16) 1 calc R U P C 1
H32B H 1.005450 0.625587 0.406625 0.134 Uiso 0.729(16) 1 calc R U P C 1
H32C H 1.035653 0.629691 0.485781 0.134 Uiso 0.729(16) 1 calc R U P C 1
C33 C 0.9252(6) 0.7034(6) 0.3990(7) 0.086(4) Uani 0.729(16) 1 d D U P C 1
H33A H 0.948350 0.735874 0.393419 0.129 Uiso 0.729(16) 1 calc R U P C 1
H33B H 0.885645 0.714220 0.405347 0.129 Uiso 0.729(16) 1 calc R U P C 1
H33C H 0.921522 0.680585 0.358161 0.129 Uiso 0.729(16) 1 calc R U P C 1
C34 C 0.9709(6) 0.7092(5) 0.5236(6) 0.080(3) Uani 0.729(16) 1 d D U P C 1
H34A H 1.003941 0.732945 0.518600 0.120 Uiso 0.729(16) 1 calc R U P C 1
H34B H 0.981963 0.687708 0.565533 0.120 Uiso 0.729(16) 1 calc R U P C 1
H34C H 0.936066 0.731296 0.526208 0.120 Uiso 0.729(16) 1 calc R U P C 1
C31B C 0.9550(13) 0.6704(11) 0.4555(14) 0.0651(18) Uani 0.271(16) 1 d D U P C 2
C32B C 0.9984(17) 0.6813(17) 0.5212(16) 0.090(6) Uani 0.271(16) 1 d D U P C 2
H32D H 1.008943 0.719944 0.523793 0.135 Uiso 0.271(16) 1 calc R U P C 2
H32E H 1.034200 0.659513 0.522312 0.135 Uiso 0.271(16) 1 calc R U P C 2
H32F H 0.980373 0.671629 0.560102 0.135 Uiso 0.271(16) 1 calc R U P C 2
C33B C 0.9909(15) 0.6531(12) 0.4010(18) 0.074(5) Uani 0.271(16) 1 d D U P C 2
H33D H 1.019493 0.681641 0.396182 0.111 Uiso 0.271(16) 1 calc R U P C 2
H33E H 0.963885 0.647571 0.357129 0.111 Uiso 0.271(16) 1 calc R U P C 2
H33F H 1.012061 0.619255 0.415288 0.111 Uiso 0.271(16) 1 calc R U P C 2
C34B C 0.9227(14) 0.7231(12) 0.431(2) 0.077(5) Uani 0.271(16) 1 d D U P C 2
H34D H 0.951780 0.751741 0.428229 0.116 Uiso 0.271(16) 1 calc R U P C 2
H34E H 0.897641 0.734029 0.462879 0.116 Uiso 0.271(16) 1 calc R U P C 2
H34F H 0.898041 0.717419 0.385476 0.116 Uiso 0.271(16) 1 calc R U P C 2
C35 C 0.7688(3) 0.6188(2) 0.5374(3) 0.0433(13) Uani 1 1 d . . . . .
C36 C 0.7754(3) 0.6572(2) 0.5901(3) 0.0460(14) Uani 1 1 d . . . . .
H36 H 0.813971 0.669990 0.609686 0.055 Uiso 1 1 calc R U . . .
C37 C 0.7270(3) 0.6772(2) 0.6146(3) 0.0527(17) Uani 1 1 d . . . . .
C38 C 0.6717(3) 0.6588(2) 0.5842(3) 0.0506(15) Uani 1 1 d . . . . .
H38 H 0.638219 0.672369 0.600168 0.061 Uiso 1 1 calc R U . . .
C39 C 0.6625(3) 0.6207(2) 0.5305(3) 0.0469(14) Uani 1 1 d . . . . .
C40 C 0.7118(3) 0.6007(2) 0.5083(3) 0.0429(13) Uani 1 1 d . . . . .
H40 H 0.706792 0.574284 0.472940 0.052 Uiso 1 1 calc R U . . .
C41 C 0.7341(4) 0.7223(3) 0.6694(4) 0.0628(19) Uani 1 1 d . . . . .
C42 C 0.7931(4) 0.7187(4) 0.7191(4) 0.087(3) Uani 1 1 d . . . . .
H42A H 0.795712 0.747867 0.752929 0.131 Uiso 1 1 calc R U . . .
H42B H 0.825431 0.722402 0.694003 0.131 Uiso 1 1 calc R U . . .
H42C H 0.796128 0.683469 0.742338 0.131 Uiso 1 1 calc R U . . .
C43 C 0.7326(5) 0.7775(3) 0.6347(5) 0.100(4) Uani 1 1 d . . . . .
H43A H 0.737334 0.806230 0.669299 0.150 Uiso 1 1 calc R U . . .
H43B H 0.694654 0.782063 0.603042 0.150 Uiso 1 1 calc R U . . .
H43C H 0.764965 0.779715 0.609368 0.150 Uiso 1 1 calc R U . . .
C44 C 0.6834(4) 0.7218(4) 0.7085(5) 0.100(3) Uani 1 1 d . . . . .
H44A H 0.691550 0.748158 0.745908 0.150 Uiso 1 1 calc R U . . .
H44B H 0.679820 0.685418 0.727159 0.150 Uiso 1 1 calc R U . . .
H44C H 0.646407 0.731427 0.677475 0.150 Uiso 1 1 calc R U . . .
C45 C 0.5994(3) 0.6036(3) 0.4980(4) 0.0565(17) Uani 1 1 d . . . . .
C46 C 0.5596(4) 0.6533(3) 0.4795(5) 0.082(2) Uani 1 1 d . . . . .
H46A H 0.519461 0.641373 0.459028 0.123 Uiso 1 1 calc R U . . .
H46B H 0.575366 0.675868 0.446845 0.123 Uiso 1 1 calc R U . . .
H46C H 0.558562 0.674357 0.520900 0.123 Uiso 1 1 calc R U . . .
C47 C 0.5724(4) 0.5699(4) 0.5488(5) 0.078(2) Uani 1 1 d . . . . .
H47A H 0.531528 0.560171 0.528089 0.116 Uiso 1 1 calc R U . . .
H47B H 0.572605 0.591189 0.590300 0.116 Uiso 1 1 calc R U . . .
H47C H 0.595715 0.536746 0.560428 0.116 Uiso 1 1 calc R U . . .
C48 C 0.5973(3) 0.5704(4) 0.4332(5) 0.083(2) Uani 1 1 d . . . . .
H48A H 0.556339 0.559436 0.414810 0.124 Uiso 1 1 calc R U . . .
H48B H 0.622022 0.537934 0.443830 0.124 Uiso 1 1 calc R U . . .
H48C H 0.612133 0.592350 0.399240 0.124 Uiso 1 1 calc R U . . .
C49 C 0.9008(4) 0.5146(4) 0.7021(5) 0.075(2) Uani 0.872(11) 1 d D U P D 1
C50 C 0.8904(8) 0.4885(5) 0.7593(5) 0.081(3) Uani 0.872(11) 1 d D U P D 1
H50 H 0.884604 0.509186 0.797579 0.097 Uiso 0.872(11) 1 calc R U P D 1
C51 C 0.8884(4) 0.4328(5) 0.7621(5) 0.089(3) Uani 0.872(11) 1 d D U P D 1
H51 H 0.882042 0.415456 0.802508 0.107 Uiso 0.872(11) 1 calc R U P D 1
C52 C 0.8952(5) 0.4028(5) 0.7081(6) 0.087(3) Uani 0.872(11) 1 d D U P D 1
H52 H 0.892640 0.364377 0.709896 0.105 Uiso 0.872(11) 1 calc R U P D 1
C53 C 0.9061(4) 0.4285(5) 0.6490(5) 0.083(3) Uani 0.872(11) 1 d D U P D 1
H53 H 0.912345 0.407512 0.611097 0.100 Uiso 0.872(11) 1 calc R U P D 1
C54 C 0.9076(9) 0.4833(6) 0.6464(6) 0.077(3) Uani 0.872(11) 1 d D U P D 1
H54 H 0.913415 0.500656 0.605757 0.092 Uiso 0.872(11) 1 calc R U P D 1
C55 C 0.9040(6) 0.5742(6) 0.6969(8) 0.104(4) Uani 0.872(11) 1 d D U P D 1
HX5A H 0.863948 0.589440 0.688844 0.156 Uiso 0.872(11) 1 calc R U P D 1
HX5B H 0.923243 0.583947 0.658870 0.156 Uiso 0.872(11) 1 calc R U P D 1
HX5C H 0.927063 0.588953 0.739536 0.156 Uiso 0.872(11) 1 calc R U P D 1
C49B C 0.902(3) 0.4564(15) 0.698(2) 0.080(11) Uani 0.128(11) 1 d D U P D 2
C50B C 0.896(6) 0.476(2) 0.760(3) 0.080(11) Uani 0.128(11) 1 d D U P D 2
H50B H 0.895601 0.452041 0.797275 0.096 Uiso 0.128(11) 1 calc R U P D 2
C51B C 0.889(3) 0.5310(19) 0.769(2) 0.082(11) Uani 0.128(11) 1 d D U P D 2
H51B H 0.882750 0.544165 0.811879 0.098 Uiso 0.128(11) 1 calc R U P D 2
C52B C 0.891(4) 0.5662(17) 0.719(3) 0.080(11) Uani 0.128(11) 1 d D U P D 2
H52B H 0.881828 0.603429 0.723683 0.096 Uiso 0.128(11) 1 calc R U P D 2
C53B C 0.906(3) 0.5474(18) 0.658(3) 0.080(11) Uani 0.128(11) 1 d D U P D 2
H53B H 0.913347 0.572304 0.623747 0.097 Uiso 0.128(11) 1 calc R U P D 2
C54B C 0.911(7) 0.493(2) 0.648(4) 0.078(11) Uani 0.128(11) 1 d D U P D 2
H54B H 0.920211 0.480526 0.606999 0.094 Uiso 0.128(11) 1 calc R U P D 2
C55B C 0.897(4) 0.3985(18) 0.680(4) 0.074(12) Uani 0.128(11) 1 d D U P D 2
H55A H 0.876887 0.394897 0.631523 0.111 Uiso 0.128(11) 1 calc R U P D 2
H55B H 0.872885 0.380147 0.708554 0.111 Uiso 0.128(11) 1 calc R U P D 2
H55C H 0.935904 0.381836 0.686189 0.111 Uiso 0.128(11) 1 calc R U P D 2
C56 C 0.7273(7) 0.5477(6) 0.7861(9) 0.117(5) Uani 0.621(14) 1 d DG U P D 1
C57 C 0.6725(7) 0.5517(6) 0.7423(9) 0.117(5) Uani 0.621(14) 1 d DG U P D 1
H57 H 0.660644 0.585034 0.719879 0.141 Uiso 0.621(14) 1 calc R U P D 1
C58 C 0.6352(7) 0.5069(7) 0.7314(9) 0.113(5) Uani 0.621(14) 1 d G U P D 1
H58 H 0.597731 0.509618 0.701468 0.135 Uiso 0.621(14) 1 calc R U P D 1
C59 C 0.6525(8) 0.4581(6) 0.7642(9) 0.118(5) Uani 0.621(14) 1 d G U P D 1
H59 H 0.626991 0.427459 0.756756 0.142 Uiso 0.621(14) 1 calc R U P D 1
C60 C 0.7073(8) 0.4541(5) 0.8080(8) 0.117(5) Uani 0.621(14) 1 d G U P D 1
H60 H 0.719164 0.420715 0.830455 0.140 Uiso 0.621(14) 1 calc R U P D 1
C61 C 0.7447(7) 0.4989(6) 0.8189(8) 0.114(5) Uani 0.621(14) 1 d DG U P D 1
H61 H 0.782079 0.496130 0.848868 0.137 Uiso 0.621(14) 1 calc R U P D 1
C62 C 0.7654(8) 0.5905(6) 0.7962(8) 0.122(6) Uani 0.621(14) 1 d D U P D 1
H62A H 0.803085 0.578968 0.824404 0.183 Uiso 0.621(14) 1 calc R U P D 1
H62B H 0.748325 0.619777 0.819392 0.183 Uiso 0.621(14) 1 calc R U P D 1
H62C H 0.772173 0.603572 0.751991 0.183 Uiso 0.621(14) 1 calc R U P D 1
C56B C 0.6430(10) 0.4865(7) 0.7337(13) 0.076(5) Uani 0.379(14) 1 d G U P D 2
C57B C 0.6642(10) 0.4378(6) 0.7642(12) 0.078(5) Uani 0.379(14) 1 d G U P D 2
H57B H 0.641065 0.405714 0.755417 0.093 Uiso 0.379(14) 1 calc R U P D 2
C58B C 0.7193(10) 0.4360(5) 0.8076(11) 0.076(5) Uani 0.379(14) 1 d G U P D 2
H58B H 0.733846 0.402689 0.828411 0.091 Uiso 0.379(14) 1 calc R U P D 2
C59B C 0.7532(10) 0.4829(6) 0.8205(11) 0.070(5) Uani 0.379(14) 1 d G U P D 2
H59B H 0.790905 0.481675 0.850100 0.084 Uiso 0.379(14) 1 calc R U P D 2
C60B C 0.7320(10) 0.5316(5) 0.7900(12) 0.064(5) Uani 0.379(14) 1 d G U P D 2
H60B H 0.755183 0.563686 0.798795 0.076 Uiso 0.379(14) 1 calc R U P D 2
C61B C 0.6769(10) 0.5334(6) 0.7466(13) 0.077(5) Uani 0.379(14) 1 d G U P D 2
H61B H 0.662402 0.566711 0.725801 0.093 Uiso 0.379(14) 1 calc R U P D 2
C62B C 0.5782(16) 0.4978(12) 0.709(2) 0.117(8) Uani 0.379(14) 1 d . U P D 2
H62D H 0.562220 0.472938 0.671723 0.175 Uiso 0.379(14) 1 calc R U P D 2
H62E H 0.572842 0.535330 0.693021 0.175 Uiso 0.379(14) 1 calc R U P D 2
H62F H 0.557122 0.492319 0.746864 0.175 Uiso 0.379(14) 1 calc R U P D 2
C63 C 0.8286(3) 0.9405(2) 0.2363(3) 0.0415(13) Uani 1 1 d . . . . .
C64 C 0.8171(3) 0.8850(2) 0.2465(3) 0.0448(14) Uani 1 1 d . . . . .
C65 C 0.8578(3) 0.8474(2) 0.2325(3) 0.0528(15) Uani 1 1 d . . . . .
H65 H 0.850398 0.810108 0.239630 0.063 Uiso 1 1 calc R U . . .
C66 C 0.9093(3) 0.8607(2) 0.2084(3) 0.0503(15) Uani 1 1 d . . . . .
C67 C 0.9208(3) 0.9149(2) 0.1989(3) 0.0475(14) Uani 1 1 d . . . . .
H67 H 0.955346 0.925246 0.182801 0.057 Uiso 1 1 calc R U . . .
C68 C 0.8816(3) 0.9543(2) 0.2130(3) 0.0413(13) Uani 1 1 d . . . . .
C69 C 0.8823(3) 1.0127(2) 0.2122(3) 0.0416(13) Uani 1 1 d . . . . .
C70 C 0.9230(2) 1.0512(2) 0.1991(3) 0.0445(14) Uani 1 1 d . . . . .
H70 H 0.957849 1.039827 0.184266 0.053 Uiso 1 1 calc R U . . .
C71 C 0.9131(3) 1.1059(2) 0.2076(3) 0.0486(15) Uani 1 1 d . . . . .
C72 C 0.8609(3) 1.1210(2) 0.2301(3) 0.0449(13) Uani 1 1 d . . . . .
H72 H 0.854290 1.158460 0.236880 0.054 Uiso 1 1 calc R U . . .
C73 C 0.8189(3) 1.0841(2) 0.2427(3) 0.0384(13) Uani 1 1 d . . . . .
C74 C 0.8298(3) 1.0287(2) 0.2349(3) 0.0372(13) Uani 1 1 d . . . . .
C75 C 0.7641(3) 0.8666(3) 0.2722(4) 0.0483(16) Uani 1 1 d . . . . .
C76 C 0.7081(3) 0.8852(2) 0.2419(3) 0.0488(15) Uani 1 1 d . . . . .
H76 H 0.704463 0.912487 0.207636 0.059 Uiso 1 1 calc R U . . .
C77 C 0.6572(3) 0.8649(2) 0.2606(4) 0.0557(17) Uani 1 1 d . . . . .
C78 C 0.6646(3) 0.8279(3) 0.3142(4) 0.064(2) Uani 1 1 d . . . . .
H78 H 0.630327 0.815323 0.329381 0.077 Uiso 1 1 calc R U . . .
C79 C 0.7187(4) 0.8086(3) 0.3463(4) 0.0595(19) Uani 1 1 d . . . . .
C80 C 0.7690(3) 0.8276(3) 0.3241(4) 0.0549(19) Uani 1 1 d . . . . .
H80 H 0.806906 0.813911 0.344410 0.066 Uiso 1 1 calc R U . . .
C81 C 0.5946(3) 0.8832(3) 0.2261(4) 0.0620(18) Uani 1 1 d . . . . .
C82 C 0.5938(4) 0.9040(3) 0.1532(5) 0.087(3) Uani 1 1 d . . . . .
H82A H 0.553143 0.913066 0.131099 0.131 Uiso 1 1 calc R U . . .
H82B H 0.609092 0.875646 0.126740 0.131 Uiso 1 1 calc R U . . .
H82C H 0.618772 0.936386 0.155216 0.131 Uiso 1 1 calc R U . . .
C83 C 0.5754(4) 0.9279(4) 0.2701(6) 0.100(3) Uani 1 1 d . . . . .
H83A H 0.537710 0.943430 0.246577 0.150 Uiso 1 1 calc R U . . .
H83B H 0.605653 0.956399 0.278122 0.150 Uiso 1 1 calc R U . . .
H83C H 0.570483 0.912575 0.313996 0.150 Uiso 1 1 calc R U . . .
C84 C 0.5505(4) 0.8360(3) 0.2189(5) 0.084(3) Uani 1 1 d . . . . .
H84A H 0.511982 0.848156 0.193255 0.126 Uiso 1 1 calc R U . . .
H84B H 0.546178 0.823763 0.264409 0.126 Uiso 1 1 calc R U . . .
H84C H 0.565073 0.805993 0.194595 0.126 Uiso 1 1 calc R U . . .
C85 C 0.7286(6) 0.7665(4) 0.4061(6) 0.072(2) Uani 0.84(2) 1 d D U P E 1
C86 C 0.6724(6) 0.7619(6) 0.4377(7) 0.087(3) Uani 0.84(2) 1 d D U P E 1
H86A H 0.681099 0.739534 0.479064 0.130 Uiso 0.84(2) 1 calc R U P E 1
H86B H 0.640354 0.745135 0.404646 0.130 Uiso 0.84(2) 1 calc R U P E 1
H86C H 0.660109 0.798249 0.449517 0.130 Uiso 0.84(2) 1 calc R U P E 1
C87 C 0.7418(8) 0.7119(4) 0.3771(5) 0.080(4) Uani 0.84(2) 1 d D U P E 1
H87A H 0.749756 0.685055 0.413989 0.120 Uiso 0.84(2) 1 calc R U P E 1
H87B H 0.776610 0.715246 0.355901 0.120 Uiso 0.84(2) 1 calc R U P E 1
H87C H 0.707700 0.700227 0.342751 0.120 Uiso 0.84(2) 1 calc R U P E 1
C88 C 0.7802(6) 0.7810(5) 0.4632(6) 0.074(3) Uani 0.84(2) 1 d D U P E 1
H88A H 0.781485 0.755814 0.501374 0.111 Uiso 0.84(2) 1 calc R U P E 1
H88B H 0.775243 0.818199 0.478682 0.111 Uiso 0.84(2) 1 calc R U P E 1
H88C H 0.817309 0.778489 0.446212 0.111 Uiso 0.84(2) 1 calc R U P E 1
C85B C 0.711(3) 0.7660(15) 0.393(3) 0.072(2) Uani 0.16(2) 1 d D U P E 2
C86B C 0.664(3) 0.781(2) 0.436(3) 0.074(7) Uani 0.16(2) 1 d D U P E 2
H86D H 0.659752 0.751856 0.467456 0.110 Uiso 0.16(2) 1 calc R U P E 2
H86E H 0.676134 0.814640 0.462028 0.110 Uiso 0.16(2) 1 calc R U P E 2
H86F H 0.625755 0.787716 0.405103 0.110 Uiso 0.16(2) 1 calc R U P E 2
C87B C 0.700(4) 0.7086(17) 0.366(2) 0.074(6) Uani 0.16(2) 1 d D U P E 2
H87D H 0.695862 0.684085 0.403540 0.111 Uiso 0.16(2) 1 calc R U P E 2
H87E H 0.663572 0.707888 0.331217 0.111 Uiso 0.16(2) 1 calc R U P E 2
H87F H 0.733372 0.696717 0.345813 0.111 Uiso 0.16(2) 1 calc R U P E 2
C88B C 0.771(2) 0.766(3) 0.443(4) 0.075(6) Uani 0.16(2) 1 d D U P E 2
H88D H 0.770752 0.738188 0.477660 0.113 Uiso 0.16(2) 1 calc R U P E 2
H88E H 0.802345 0.758403 0.417517 0.113 Uiso 0.16(2) 1 calc R U P E 2
H88F H 0.777495 0.801777 0.464558 0.113 Uiso 0.16(2) 1 calc R U P E 2
C89 C 0.9488(7) 0.8148(6) 0.1921(7) 0.0662(18) Uani 0.579(12) 1 d D U P F 1
C90 C 0.9615(7) 0.7738(6) 0.2485(8) 0.083(4) Uani 0.579(12) 1 d D U P F 1
H90A H 0.987797 0.745604 0.236585 0.125 Uiso 0.579(12) 1 calc R U P F 1
H90B H 0.924357 0.757164 0.255002 0.125 Uiso 0.579(12) 1 calc R U P F 1
H90C H 0.980763 0.791727 0.290896 0.125 Uiso 0.579(12) 1 calc R U P F 1
C91 C 0.9168(7) 0.7866(7) 0.1281(8) 0.096(4) Uani 0.579(12) 1 d D U P F 1
H91A H 0.944356 0.762612 0.110690 0.144 Uiso 0.579(12) 1 calc R U P F 1
H91B H 0.901209 0.813791 0.093376 0.144 Uiso 0.579(12) 1 calc R U P F 1
H91C H 0.883952 0.765106 0.138848 0.144 Uiso 0.579(12) 1 calc R U P F 1
C92 C 1.0062(7) 0.8366(7) 0.1758(11) 0.089(4) Uani 0.579(12) 1 d D U P F 1
H92A H 1.034085 0.806587 0.175643 0.134 Uiso 0.579(12) 1 calc R U P F 1
H92B H 1.023322 0.863292 0.210413 0.134 Uiso 0.579(12) 1 calc R U P F 1
H92C H 0.998059 0.853930 0.130713 0.134 Uiso 0.579(12) 1 calc R U P F 1
C89B C 0.9500(9) 0.8169(8) 0.1842(9) 0.0662(18) Uani 0.421(12) 1 d D U P F 2
C90B C 0.9310(9) 0.7605(7) 0.1981(13) 0.085(4) Uani 0.421(12) 1 d D U P F 2
H90D H 0.952205 0.734253 0.174948 0.127 Uiso 0.421(12) 1 calc R U P F 2
H90E H 0.888301 0.756788 0.181182 0.127 Uiso 0.421(12) 1 calc R U P F 2
H90F H 0.940097 0.753725 0.247452 0.127 Uiso 0.421(12) 1 calc R U P F 2
C91B C 0.9479(10) 0.8199(8) 0.1077(8) 0.080(4) Uani 0.421(12) 1 d D U P F 2
H91D H 0.974382 0.792427 0.094694 0.120 Uiso 0.421(12) 1 calc R U P F 2
H91E H 0.960636 0.856072 0.095972 0.120 Uiso 0.421(12) 1 calc R U P F 2
H91F H 0.907337 0.813255 0.083215 0.120 Uiso 0.421(12) 1 calc R U P F 2
C92B C 1.0144(9) 0.8268(10) 0.2169(12) 0.080(5) Uani 0.421(12) 1 d D U P F 2
H92D H 1.039797 0.802464 0.196485 0.119 Uiso 0.421(12) 1 calc R U P F 2
H92E H 1.020274 0.819851 0.266088 0.119 Uiso 0.421(12) 1 calc R U P F 2
H92F H 1.024812 0.864612 0.209234 0.119 Uiso 0.421(12) 1 calc R U P F 2
C93 C 0.9564(8) 1.1491(8) 0.1966(9) 0.0666(17) Uani 0.471(18) 1 d D U P G 1
C94 C 1.0105(9) 1.1250(8) 0.1732(15) 0.089(5) Uani 0.471(18) 1 d D U P G 1
H94A H 0.997312 1.100339 0.134708 0.134 Uiso 0.471(18) 1 calc R U P G 1
H94B H 1.034670 1.104952 0.211021 0.134 Uiso 0.471(18) 1 calc R U P G 1
H94C H 1.034070 1.154385 0.158863 0.134 Uiso 0.471(18) 1 calc R U P G 1
C95 C 0.9747(12) 1.1846(10) 0.2586(10) 0.096(5) Uani 0.471(18) 1 d D U P G 1
H95A H 1.014037 1.199841 0.258753 0.144 Uiso 0.471(18) 1 calc R U P G 1
H95B H 0.975933 1.162858 0.300009 0.144 Uiso 0.471(18) 1 calc R U P G 1
H95C H 0.946046 1.214147 0.257493 0.144 Uiso 0.471(18) 1 calc R U P G 1
C96 C 0.9243(8) 1.1842(9) 0.1358(12) 0.087(4) Uani 0.471(18) 1 d D U P G 1
H96A H 0.952933 1.208340 0.120532 0.131 Uiso 0.471(18) 1 calc R U P G 1
H96B H 0.893437 1.206001 0.150543 0.131 Uiso 0.471(18) 1 calc R U P G 1
H96C H 0.906182 1.160471 0.098078 0.131 Uiso 0.471(18) 1 calc R U P G 1
C93B C 0.9598(8) 1.1506(7) 0.1978(8) 0.0666(17) Uani 0.529(18) 1 d D U P G 2
C94B C 0.9916(9) 1.1353(8) 0.1397(10) 0.081(4) Uani 0.529(18) 1 d D U P G 2
H94D H 1.027197 1.157585 0.142668 0.121 Uiso 0.529(18) 1 calc R U P G 2
H94E H 0.965010 1.141534 0.095688 0.121 Uiso 0.529(18) 1 calc R U P G 2
H94F H 1.002747 1.096830 0.143732 0.121 Uiso 0.529(18) 1 calc R U P G 2
C95B C 1.0042(9) 1.1569(10) 0.2639(9) 0.094(5) Uani 0.529(18) 1 d D U P G 2
H95D H 1.031675 1.186438 0.259377 0.140 Uiso 0.529(18) 1 calc R U P G 2
H95E H 1.026459 1.122947 0.274200 0.140 Uiso 0.529(18) 1 calc R U P G 2
H95F H 0.983387 1.165218 0.300974 0.140 Uiso 0.529(18) 1 calc R U P G 2
C96B C 0.9305(8) 1.2067(7) 0.1780(13) 0.092(4) Uani 0.529(18) 1 d D U P G 2
H96D H 0.961086 1.233426 0.173760 0.138 Uiso 0.529(18) 1 calc R U P G 2
H96E H 0.909184 1.218493 0.213410 0.138 Uiso 0.529(18) 1 calc R U P G 2
H96F H 0.902584 1.203590 0.134256 0.138 Uiso 0.529(18) 1 calc R U P G 2
C97 C 0.7661(2) 1.1048(2) 0.2673(3) 0.0401(12) Uani 1 1 d . . . . .
C98 C 0.7725(3) 1.1375(2) 0.3246(3) 0.0466(14) Uani 1 1 d . . . . .
H98 H 0.811201 1.146533 0.348207 0.056 Uiso 1 1 calc R U . . .
C99 C 0.7244(3) 1.1576(2) 0.3485(3) 0.0474(14) Uani 1 1 d . . . . .
C100 C 0.6679(3) 1.1447(2) 0.3124(3) 0.0493(15) Uani 1 1 d . . . . .
H100 H 0.634378 1.158450 0.328114 0.059 Uiso 1 1 calc R U . . .
C101 C 0.6589(2) 1.1123(2) 0.2538(3) 0.0417(13) Uani 1 1 d . . . . .
C102 C 0.7088(2) 1.0916(2) 0.2325(3) 0.0391(12) Uani 1 1 d . . . . .
H102 H 0.703849 1.068165 0.194011 0.047 Uiso 1 1 calc R U . . .
C103 C 0.7354(8) 1.1867(6) 0.4170(8) 0.071(3) Uani 0.598(10) 1 d D U P H 1
C104 C 0.7427(10) 1.1478(7) 0.4758(8) 0.105(5) Uani 0.598(10) 1 d D U P H 1
H10A H 0.749194 1.168182 0.518797 0.157 Uiso 0.598(10) 1 calc R U P H 1
H10B H 0.776722 1.124186 0.474914 0.157 Uiso 0.598(10) 1 calc R U P H 1
H10C H 0.706811 1.125693 0.472083 0.157 Uiso 0.598(10) 1 calc R U P H 1
C105 C 0.7868(8) 1.2240(7) 0.4249(9) 0.102(4) Uani 0.598(10) 1 d D U P H 1
H10D H 0.784744 1.250214 0.461231 0.153 Uiso 0.598(10) 1 calc R U P H 1
H10E H 0.786082 1.243343 0.381839 0.153 Uiso 0.598(10) 1 calc R U P H 1
H10F H 0.823515 1.202987 0.436705 0.153 Uiso 0.598(10) 1 calc R U P H 1
C106 C 0.6809(7) 1.2262(6) 0.4182(8) 0.093(4) Uani 0.598(10) 1 d D U P H 1
H10G H 0.691410 1.252136 0.455817 0.140 Uiso 0.598(10) 1 calc R U P H 1
H10H H 0.646573 1.204794 0.424663 0.140 Uiso 0.598(10) 1 calc R U P H 1
H10I H 0.671276 1.245897 0.374802 0.140 Uiso 0.598(10) 1 calc R U P H 1
C203 C 0.7293(9) 1.1992(8) 0.4111(11) 0.071(3) Uani 0.402(10) 1 d D U P H 2
C204 C 0.6768(10) 1.1937(10) 0.4443(12) 0.093(5) Uani 0.402(10) 1 d D U P H 2
H20D H 0.679633 1.220432 0.481164 0.140 Uiso 0.402(10) 1 calc R U P H 2
H20E H 0.675866 1.157063 0.463097 0.140 Uiso 0.402(10) 1 calc R U P H 2
H20F H 0.640540 1.200138 0.410343 0.140 Uiso 0.402(10) 1 calc R U P H 2
C205 C 0.7865(10) 1.1938(10) 0.4591(11) 0.092(5) Uani 0.402(10) 1 d D U P H 2
H20G H 0.791426 1.224289 0.491308 0.138 Uiso 0.402(10) 1 calc R U P H 2
H20H H 0.818771 1.194035 0.433643 0.138 Uiso 0.402(10) 1 calc R U P H 2
H20I H 0.787150 1.159612 0.484318 0.138 Uiso 0.402(10) 1 calc R U P H 2
C206 C 0.7326(13) 1.2595(8) 0.3819(11) 0.098(5) Uani 0.402(10) 1 d D U P H 2
H20J H 0.757843 1.282025 0.416298 0.148 Uiso 0.402(10) 1 calc R U P H 2
H20K H 0.692656 1.275119 0.371323 0.148 Uiso 0.402(10) 1 calc R U P H 2
H20L H 0.749150 1.258361 0.340332 0.148 Uiso 0.402(10) 1 calc R U P H 2
C107 C 0.5958(3) 1.1017(2) 0.2158(3) 0.0477(14) Uani 1 1 d . . . . .
C108 C 0.5670(4) 1.1557(3) 0.1896(5) 0.084(3) Uani 1 1 d . . . . .
H10J H 0.527843 1.148783 0.161322 0.126 Uiso 1 1 calc R U . . .
H10K H 0.591913 1.174279 0.162247 0.126 Uiso 1 1 calc R U . . .
H10L H 0.562695 1.178636 0.228478 0.126 Uiso 1 1 calc R U . . .
C109 C 0.5596(3) 1.0767(3) 0.2634(4) 0.077(2) Uani 1 1 d . . . . .
H10M H 0.519166 1.070166 0.238493 0.115 Uiso 1 1 calc R U . . .
H10N H 0.558710 1.101449 0.301600 0.115 Uiso 1 1 calc R U . . .
H10O H 0.577605 1.042148 0.281027 0.115 Uiso 1 1 calc R U . . .
C110 C 0.5936(3) 1.0650(3) 0.1545(4) 0.074(2) Uani 1 1 d . . . . .
H11A H 0.552278 1.058273 0.132811 0.111 Uiso 1 1 calc R U . . .
H11B H 0.613104 1.030484 0.169265 0.111 Uiso 1 1 calc R U . . .
H11C H 0.614113 1.082617 0.121659 0.111 Uiso 1 1 calc R U . . .
C111 C 0.8973(4) 0.9582(5) 0.4499(5) 0.095(2) Uani 1 1 d . U . . .
C112 C 0.9079(4) 0.9897(4) 0.3956(5) 0.089(2) Uani 1 1 d . U . . .
H112 H 0.912782 0.972827 0.354292 0.107 Uiso 1 1 calc R U . . .
C113 C 0.9112(4) 1.0465(5) 0.4019(5) 0.096(2) Uani 1 1 d . U . . .
H113 H 0.919843 1.067337 0.365021 0.115 Uiso 1 1 calc R U . . .
C114 C 0.9027(4) 1.0720(6) 0.4583(6) 0.106(3) Uani 1 1 d . U . . .
H114 H 0.904473 1.110420 0.461806 0.128 Uiso 1 1 calc R U . . .
C115 C 0.8910(4) 1.0396(5) 0.5122(5) 0.107(2) Uani 1 1 d . U . . .
H115 H 0.884794 1.056809 0.552738 0.128 Uiso 1 1 calc R U . . .
C116 C 0.8883(4) 0.9842(5) 0.5082(5) 0.102(2) Uani 1 1 d . U . . .
H116 H 0.880258 0.963609 0.545606 0.122 Uiso 1 1 calc R U . . .
C117 C 0.8904(5) 0.9002(5) 0.4447(7) 0.130(4) Uani 1 1 d . U . . .
H11D H 0.920302 0.882668 0.479783 0.195 Uiso 1 1 calc R U . . .
H11E H 0.895503 0.888215 0.399406 0.195 Uiso 1 1 calc R U . . .
H11F H 0.850797 0.890110 0.451459 0.195 Uiso 1 1 calc R U . . .
C118 C 0.6466(7) 0.9905(5) 0.4965(7) 0.057(3) Uani 0.587(19) 1 d D U P I 1
C119 C 0.6598(8) 0.9363(6) 0.4851(14) 0.065(3) Uani 0.587(19) 1 d D U P I 1
H119 H 0.632832 0.915305 0.453312 0.078 Uiso 0.587(19) 1 calc R U P I 1
C120 C 0.7116(7) 0.9130(6) 0.5195(8) 0.064(3) Uani 0.587(19) 1 d D U P I 1
H120 H 0.718666 0.875392 0.514282 0.077 Uiso 0.587(19) 1 calc R U P I 1
C121 C 0.7528(6) 0.9441(7) 0.5612(7) 0.069(3) Uani 0.587(19) 1 d D U P I 1
H121 H 0.789100 0.927811 0.582752 0.083 Uiso 0.587(19) 1 calc R U P I 1
C122 C 0.7430(8) 1.0008(6) 0.5736(8) 0.064(4) Uani 0.587(19) 1 d D U P I 1
H122 H 0.771111 1.022668 0.602835 0.077 Uiso 0.587(19) 1 calc R U P I 1
C123 C 0.6916(6) 1.0199(6) 0.5408(7) 0.057(3) Uani 0.587(19) 1 d D U P I 1
H123 H 0.683901 1.057178 0.547565 0.069 Uiso 0.587(19) 1 calc R U P I 1
C124 C 0.5913(8) 1.0178(8) 0.4651(11) 0.093(5) Uani 0.587(19) 1 d . U P I 1
H1SA H 0.560838 1.010238 0.491889 0.140 Uiso 0.587(19) 1 calc R U P I 1
H1SB H 0.578109 1.004410 0.418382 0.140 Uiso 0.587(19) 1 calc R U P I 1
H1SC H 0.598046 1.057087 0.464044 0.140 Uiso 0.587(19) 1 calc R U P I 1
C218 C 0.6368(13) 0.9890(11) 0.4748(19) 0.135(8) Uani 0.413(19) 1 d D U P I 2
C219 C 0.6634(18) 0.9387(11) 0.492(3) 0.134(8) Uani 0.413(19) 1 d D U P I 2
H219 H 0.643984 0.906442 0.473280 0.161 Uiso 0.413(19) 1 calc R U P I 2
C220 C 0.7177(14) 0.9355(13) 0.5355(18) 0.134(8) Uani 0.413(19) 1 d D U P I 2
H220 H 0.737159 0.901475 0.543874 0.160 Uiso 0.413(19) 1 calc R U P I 2
C221 C 0.7437(14) 0.9812(17) 0.5667(18) 0.129(8) Uani 0.413(19) 1 d D U P I 2
H221 H 0.780991 0.978399 0.596846 0.155 Uiso 0.413(19) 1 calc R U P I 2
C222 C 0.7153(14) 1.0339(13) 0.5549(16) 0.134(8) Uani 0.413(19) 1 d D U P I 2
H222 H 0.733260 1.066164 0.575389 0.161 Uiso 0.413(19) 1 calc R U P I 2
C223 C 0.6631(14) 1.0341(10) 0.5137(17) 0.133(8) Uani 0.413(19) 1 d D U P I 2
H223 H 0.641157 1.067067 0.509789 0.159 Uiso 0.413(19) 1 calc R U P I 2
C224 C 0.5739(13) 0.9915(14) 0.450(3) 0.152(10) Uani 0.413(19) 1 d D U P I 2
H1RA H 0.553621 0.993466 0.488592 0.228 Uiso 0.413(19) 1 calc R U P I 2
H1RB H 0.561009 0.958847 0.422943 0.228 Uiso 0.413(19) 1 calc R U P I 2
H1RC H 0.564342 1.023720 0.421118 0.228 Uiso 0.413(19) 1 calc R U P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N1 2.948(4) . ?
Cs1 C61B 3.43(2) . ?
Cs1 C13 3.503(5) . ?
Cs1 C49B 3.56(6) . ?
Cs1 C54 3.56(2) . ?
Cs1 C56B 3.57(2) . ?
Cs1 C60B 3.58(2) . ?
Cs1 C49 3.585(9) . ?
Cs1 C18 3.588(5) . ?
Cs1 C57 3.617(18) . ?
Cs1 C54B 3.65(16) . ?
Cs1 C56 3.694(18) . ?
Cs2 N2 2.965(5) . ?
Cs2 C97 3.480(5) . ?
Cs2 C111 3.548(9) . ?
Cs2 C218 3.57(4) . ?
Cs2 C112 3.575(8) . ?
Cs2 C119 3.62(3) . ?
Cs2 C219 3.64(7) . ?
Cs2 C98 3.648(6) . ?
Cs2 C102 3.665(5) . ?
Cs2 C118 3.701(15) . ?
Cs2 C116 3.713(9) . ?
Cs2 C220 3.73(3) . ?
N1 C1 1.368(7) . ?
N1 C12 1.379(7) . ?
N2 C63 1.373(7) . ?
N2 C74 1.385(7) . ?
C1 C2 1.409(8) . ?
C1 C6 1.429(7) . ?
C2 C3 1.383(7) . ?
C2 C13 1.494(7) . ?
C3 C4 1.408(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(8) . ?
C4 C27 1.516(12) . ?
C4 C27B 1.60(3) . ?
C5 C6 1.393(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(8) . ?
C7 C8 1.407(8) . ?
C7 C12 1.424(7) . ?
C8 C9 1.383(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(8) . ?
C9 C31 1.541(13) . ?
C9 C31B 1.55(3) . ?
C10 C11 1.395(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.424(8) . ?
C11 C35 1.479(8) . ?
C13 C14 1.396(8) . ?
C13 C18 1.402(8) . ?
C14 C15 1.390(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(9) . ?
C15 C19 1.525(9) . ?
C16 C17 1.370(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(8) . ?
C17 C23B 1.42(3) . ?
C17 C23 1.593(13) . ?
C18 H18 1.0000 . ?
C19 C20 1.505(11) . ?
C19 C22 1.532(10) . ?
C19 C21 1.548(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.503(14) . ?
C23 C24 1.507(13) . ?
C23 C25 1.530(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23B C26B 1.499(18) . ?
C23B C24B 1.509(17) . ?
C23B C25B 1.532(18) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C30 1.496(13) . ?
C27 C28 1.520(14) . ?
C27 C29 1.546(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27B C30B 1.493(17) . ?
C27B C28B 1.523(18) . ?
C27B C29B 1.548(17) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C32 1.512(15) . ?
C31 C34 1.529(15) . ?
C31 C33 1.547(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C32B 1.510(19) . ?
C31B C34B 1.529(19) . ?
C31B C33B 1.55(2) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C36 1.401(8) . ?
C35 C40 1.402(8) . ?
C36 C37 1.391(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(9) . ?
C37 C41 1.547(9) . ?
C38 C39 1.410(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(8) . ?
C39 C45 1.531(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.519(12) . ?
C41 C43 1.523(11) . ?
C41 C44 1.525(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.524(10) . ?
C45 C46 1.529(10) . ?
C45 C47 1.533(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.373(15) . ?
C49 C54 1.386(15) . ?
C49 C55 1.475(16) . ?
C50 C51 1.372(17) . ?
C50 H50 0.9500 . ?
C51 C52 1.340(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.351(16) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 HX5A 0.9800 . ?
C55 HX5B 0.9800 . ?
C55 HX5C 0.9800 . ?
C49B C50B 1.374(19) . ?
C49B C54B 1.387(19) . ?
C49B C55B 1.47(2) . ?
C50B C51B 1.37(2) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.34(2) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.41(2) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.35(2) . ?
C53B H53B 0.9500 . ?
C54B H54B 0.9500 . ?
C55B H55A 0.9800 . ?
C55B H55B 0.9800 . ?
C55B H55C 0.9800 . ?
C56 C62 1.362(12) . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C56B C57B 1.3900 . ?
C56B C61B 1.3900 . ?
C56B C62B 1.50(4) . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B H61B 0.9500 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63 C64 1.415(8) . ?
C63 C68 1.431(8) . ?
C64 C65 1.387(8) . ?
C64 C75 1.484(8) . ?
C65 C66 1.402(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(9) . ?
C66 C89 1.525(17) . ?
C66 C89B 1.57(2) . ?
C67 C68 1.390(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.440(8) . ?
C69 C70 1.395(8) . ?
C69 C74 1.427(8) . ?
C70 C71 1.381(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.411(8) . ?
C71 C93 1.51(2) . ?
C71 C93B 1.581(19) . ?
C72 C73 1.386(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.401(9) . ?
C73 C97 1.488(8) . ?
C75 C76 1.392(9) . ?
C75 C80 1.401(9) . ?
C76 C77 1.391(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.391(9) . ?
C77 C81 1.539(10) . ?
C78 C79 1.371(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.399(9) . ?
C79 C85B 1.44(4) . ?
C79 C85 1.563(12) . ?
C80 H80 0.9500 . ?
C81 C83 1.528(11) . ?
C81 C84 1.530(10) . ?
C81 C82 1.540(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C87 1.519(12) . ?
C85 C88 1.520(13) . ?
C85 C86 1.551(13) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C85B C87B 1.520(18) . ?
C85B C88B 1.522(19) . ?
C85B C86B 1.556(18) . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89 C90 1.500(15) . ?
C89 C91 1.513(15) . ?
C89 C92 1.518(15) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C89B C90B 1.497(16) . ?
C89B C91B 1.519(16) . ?
C89B C92B 1.519(16) . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C91B H91D 0.9800 . ?
C91B H91E 0.9800 . ?
C91B H91F 0.9800 . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?
C93 C95 1.508(16) . ?
C93 C94 1.531(14) . ?
C93 C96 1.555(16) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C93B C95B 1.511(16) . ?
C93B C94B 1.534(14) . ?
C93B C96B 1.555(16) . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?
C97 C98 1.384(8) . ?
C97 C102 1.404(8) . ?
C98 C99 1.380(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.396(9) . ?
C99 C103 1.521(16) . ?
C99 C203 1.60(2) . ?
C100 C101 1.398(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.397(7) . ?
C101 C107 1.524(8) . ?
C102 H102 0.9500 . ?
C103 C105 1.481(17) . ?
C103 C104 1.498(18) . ?
C103 C106 1.590(19) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C203 C205 1.474(18) . ?
C203 C204 1.49(2) . ?
C203 C206 1.60(2) . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C205 H20G 0.9800 . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C206 H20J 0.9800 . ?
C206 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C107 C109 1.512(9) . ?
C107 C110 1.515(9) . ?
C107 C108 1.533(9) . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C116 1.379(14) . ?
C111 C112 1.393(13) . ?
C111 C117 1.440(15) . ?
C112 C113 1.404(14) . ?
C112 H112 0.9500 . ?
C113 C114 1.337(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.407(16) . ?
C114 H114 0.9500 . ?
C115 C116 1.367(15) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 C119 1.398(16) . ?
C118 C123 1.422(18) . ?
C118 C124 1.47(2) . ?
C119 C120 1.381(15) . ?
C119 H119 0.9500 . ?
C120 C121 1.366(18) . ?
C120 H120 0.9500 . ?
C121 C122 1.45(2) . ?
C121 H121 0.9500 . ?
C122 C123 1.32(2) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 H1SA 0.9800 . ?
C124 H1SB 0.9800 . ?
C124 H1SC 0.9800 . ?
C218 C219 1.394(18) . ?
C218 C223 1.42(2) . ?
C218 C224 1.437(14) . ?
C219 C220 1.381(18) . ?
C219 H219 0.9500 . ?
C220 C221 1.37(2) . ?
C220 H220 0.9500 . ?
C221 C222 1.45(3) . ?
C221 H221 0.9500 . ?
C222 C223 1.32(2) . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?
C224 H1RA 0.9800 . ?
C224 H1RB 0.9800 . ?
C224 H1RC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cs1 C61B 147.2(3) . . ?
N1 Cs1 C13 55.68(11) . . ?
C61B Cs1 C13 148.2(3) . . ?
N1 Cs1 C49B 83.2(7) . . ?
C61B Cs1 C49B 111.8(8) . . ?
C13 Cs1 C49B 88.3(6) . . ?
N1 Cs1 C54 64.4(2) . . ?
C13 Cs1 C54 83.7(2) . . ?
N1 Cs1 C56B 155.1(4) . . ?
C61B Cs1 C56B 22.82(14) . . ?
C13 Cs1 C56B 125.5(3) . . ?
C49B Cs1 C56B 120.9(8) . . ?
N1 Cs1 C60B 147.9(2) . . ?
C61B Cs1 C60B 22.77(14) . . ?
C13 Cs1 C60B 155.5(2) . . ?
C49B Cs1 C60B 89.0(8) . . ?
C56B Cs1 C60B 39.4(2) . . ?
N1 Cs1 C49 81.1(2) . . ?
C13 Cs1 C49 105.64(19) . . ?
C54 Cs1 C49 22.4(2) . . ?
N1 Cs1 C18 76.50(12) . . ?
C61B Cs1 C18 133.0(3) . . ?
C13 Cs1 C18 22.77(13) . . ?
C49B Cs1 C18 81.1(6) . . ?
C54 Cs1 C18 84.3(2) . . ?
C56B Cs1 C18 111.2(3) . . ?
C60B Cs1 C18 133.0(2) . . ?
C49 Cs1 C18 103.01(19) . . ?
N1 Cs1 C57 140.3(3) . . ?
C13 Cs1 C57 151.7(3) . . ?
C54 Cs1 C57 123.1(3) . . ?
C49 Cs1 C57 100.8(3) . . ?
C18 Cs1 C57 139.1(3) . . ?
N1 Cs1 C54B 64.3(10) . . ?
C61B Cs1 C54B 121.1(9) . . ?
C13 Cs1 C54B 86.8(8) . . ?
C49B Cs1 C54B 22.1(7) . . ?
C56B Cs1 C54B 137.2(10) . . ?
C60B Cs1 C54B 99.5(10) . . ?
C18 Cs1 C54B 88.2(8) . . ?
N1 Cs1 C56 143.0(2) . . ?
C13 Cs1 C56 161.2(2) . . ?
C54 Cs1 C56 102.6(3) . . ?
C49 Cs1 C56 80.4(3) . . ?
C18 Cs1 C56 139.1(2) . . ?
C57 Cs1 C56 21.89(10) . . ?
N2 Cs2 C97 56.23(12) . . ?
N2 Cs2 C111 81.41(19) . . ?
C97 Cs2 C111 105.1(2) . . ?
N2 Cs2 C218 152.5(5) . . ?
C97 Cs2 C218 124.8(5) . . ?
C111 Cs2 C218 120.0(5) . . ?
N2 Cs2 C112 63.76(18) . . ?
C97 Cs2 C112 83.29(19) . . ?
C111 Cs2 C112 22.6(2) . . ?
C218 Cs2 C112 141.0(5) . . ?
N2 Cs2 C119 144.1(3) . . ?
C97 Cs2 C119 146.6(2) . . ?
C111 Cs2 C119 104.6(3) . . ?
C112 Cs2 C119 127.2(3) . . ?
N2 Cs2 C219 146.1(5) . . ?
C97 Cs2 C219 146.9(4) . . ?
C111 Cs2 C219 103.2(5) . . ?
C218 Cs2 C219 22.3(4) . . ?
C112 Cs2 C219 125.7(5) . . ?
N2 Cs2 C98 76.41(12) . . ?
C97 Cs2 C98 22.23(12) . . ?
C111 Cs2 C98 101.9(2) . . ?
C218 Cs2 C98 112.1(4) . . ?
C112 Cs2 C98 83.8(2) . . ?
C119 Cs2 C98 134.1(2) . . ?
C219 Cs2 C98 133.2(4) . . ?
N2 Cs2 C102 58.34(12) . . ?
C97 Cs2 C102 22.47(12) . . ?
C111 Cs2 C102 125.43(19) . . ?
C218 Cs2 C102 111.3(5) . . ?
C112 Cs2 C102 102.91(18) . . ?
C119 Cs2 C102 129.8(2) . . ?
C219 Cs2 C102 131.0(5) . . ?
C98 Cs2 C102 38.30(13) . . ?
N2 Cs2 C118 158.9(2) . . ?
C97 Cs2 C118 127.2(2) . . ?
C111 Cs2 C118 114.0(3) . . ?
C112 Cs2 C118 134.5(3) . . ?
C119 Cs2 C118 22.0(3) . . ?
C98 Cs2 C118 112.2(2) . . ?
C102 Cs2 C118 115.9(2) . . ?
N2 Cs2 C116 101.38(19) . . ?
C97 Cs2 C116 109.7(2) . . ?
C111 Cs2 C116 21.7(2) . . ?
C218 Cs2 C116 103.0(5) . . ?
C112 Cs2 C116 38.1(2) . . ?
C119 Cs2 C116 93.1(3) . . ?
C219 Cs2 C116 91.1(5) . . ?
C98 Cs2 C116 98.3(2) . . ?
C102 Cs2 C116 132.1(2) . . ?
C118 Cs2 C116 96.4(3) . . ?
N2 Cs2 C220 148.1(5) . . ?
C97 Cs2 C220 155.5(5) . . ?
C111 Cs2 C220 82.6(5) . . ?
C218 Cs2 C220 38.4(4) . . ?
C112 Cs2 C220 104.9(5) . . ?
C219 Cs2 C220 21.6(3) . . ?
C98 Cs2 C220 134.1(5) . . ?
C102 Cs2 C220 149.5(5) . . ?
C116 Cs2 C220 69.5(5) . . ?
C1 N1 C12 104.0(5) . . ?
C1 N1 Cs1 113.5(3) . . ?
C12 N1 Cs1 121.8(3) . . ?
C63 N2 C74 103.9(5) . . ?
C63 N2 Cs2 123.1(3) . . ?
C74 N2 Cs2 113.4(3) . . ?
N1 C1 C2 128.4(5) . . ?
N1 C1 C6 113.4(5) . . ?
C2 C1 C6 118.2(5) . . ?
N1 C1 Cs1 46.7(3) . . ?
C2 C1 Cs1 90.0(3) . . ?
C6 C1 Cs1 138.8(4) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 C13 120.1(5) . . ?
C1 C2 C13 121.7(5) . . ?
C2 C3 C4 124.3(5) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 117.3(5) . . ?
C5 C4 C27 121.5(6) . . ?
C3 C4 C27 121.2(6) . . ?
C5 C4 C27B 126.3(9) . . ?
C3 C4 C27B 116.3(9) . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 121.5(5) . . ?
C5 C6 C7 133.6(5) . . ?
C1 C6 C7 104.6(4) . . ?
C8 C7 C12 122.0(5) . . ?
C8 C7 C6 133.0(5) . . ?
C12 C7 C6 104.9(4) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 117.9(5) . . ?
C8 C9 C31 122.9(7) . . ?
C10 C9 C31 119.2(7) . . ?
C8 C9 C31B 121.0(11) . . ?
C10 C9 C31B 120.8(11) . . ?
C11 C10 C9 125.1(5) . . ?
C11 C10 H10 117.4 . . ?
C9 C10 H10 117.4 . . ?
C10 C11 C12 116.6(5) . . ?
C10 C11 C35 120.0(5) . . ?
C12 C11 C35 123.3(5) . . ?
N1 C12 C11 128.1(5) . . ?
N1 C12 C7 113.1(5) . . ?
C11 C12 C7 118.7(5) . . ?
N1 C12 Cs1 40.5(3) . . ?
C11 C12 Cs1 96.7(3) . . ?
C7 C12 Cs1 134.2(4) . . ?
C14 C13 C18 119.3(5) . . ?
C14 C13 C2 120.8(5) . . ?
C18 C13 C2 119.9(5) . . ?
C14 C13 Cs1 91.7(3) . . ?
C18 C13 Cs1 82.0(3) . . ?
C2 C13 Cs1 97.0(3) . . ?
C15 C14 C13 121.3(6) . . ?
C15 C14 Cs1 96.0(4) . . ?
C13 C14 Cs1 66.8(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
Cs1 C14 H14 107.2 . . ?
C14 C15 C16 117.2(6) . . ?
C14 C15 C19 122.6(6) . . ?
C16 C15 C19 120.1(5) . . ?
C17 C16 C15 123.5(6) . . ?
C17 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C16 C17 C18 118.2(6) . . ?
C16 C17 C23B 113.1(11) . . ?
C18 C17 C23B 128.7(12) . . ?
C16 C17 C23 123.7(6) . . ?
C18 C17 C23 118.1(7) . . ?
C17 C18 C13 120.4(6) . . ?
C17 C18 Cs1 94.0(3) . . ?
C13 C18 Cs1 75.2(3) . . ?
C17 C18 H18 118.2 . . ?
C13 C18 H18 118.2 . . ?
Cs1 C18 H18 118.2 . . ?
C20 C19 C15 113.3(6) . . ?
C20 C19 C22 108.9(7) . . ?
C15 C19 C22 109.3(6) . . ?
C20 C19 C21 109.0(7) . . ?
C15 C19 C21 107.7(7) . . ?
C22 C19 C21 108.5(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C24 109.4(10) . . ?
C26 C23 C25 106.2(10) . . ?
C24 C23 C25 107.3(10) . . ?
C26 C23 C17 113.4(8) . . ?
C24 C23 C17 112.0(9) . . ?
C25 C23 C17 108.2(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C23B C26B 110.3(19) . . ?
C17 C23B C24B 110(2) . . ?
C26B C23B C24B 110.2(18) . . ?
C17 C23B C25B 114.7(19) . . ?
C26B C23B C25B 105.9(19) . . ?
C24B C23B C25B 105.7(18) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C30 C27 C4 113.5(8) . . ?
C30 C27 C28 109.1(9) . . ?
C4 C27 C28 109.2(8) . . ?
C30 C27 C29 108.5(10) . . ?
C4 C27 C29 108.7(8) . . ?
C28 C27 C29 107.6(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30B C27B C28B 107.7(17) . . ?
C30B C27B C29B 108.1(18) . . ?
C28B C27B C29B 107.2(18) . . ?
C30B C27B C4 106.6(17) . . ?
C28B C27B C4 118.5(17) . . ?
C29B C27B C4 108.4(17) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32 C31 C34 108.8(11) . . ?
C32 C31 C9 112.4(9) . . ?
C34 C31 C9 112.4(9) . . ?
C32 C31 C33 107.3(11) . . ?
C34 C31 C33 109.4(11) . . ?
C9 C31 C33 106.5(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32B C31B C34B 109.1(19) . . ?
C32B C31B C9 105(2) . . ?
C34B C31B C9 114(2) . . ?
C32B C31B C33B 107.7(18) . . ?
C34B C31B C33B 107.4(18) . . ?
C9 C31B C33B 113.2(19) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36 C35 C40 118.8(5) . . ?
C36 C35 C11 120.9(5) . . ?
C40 C35 C11 120.1(5) . . ?
C36 C35 Cs1 104.2(3) . . ?
C40 C35 Cs1 74.7(3) . . ?
C11 C35 Cs1 94.4(3) . . ?
C37 C36 C35 121.7(6) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 117.8(6) . . ?
C38 C37 C41 120.5(6) . . ?
C36 C37 C41 121.5(6) . . ?
C37 C38 C39 122.8(5) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C40 C39 C38 118.0(6) . . ?
C40 C39 C45 122.4(5) . . ?
C38 C39 C45 119.6(5) . . ?
C39 C40 C35 120.9(5) . . ?
C39 C40 Cs1 100.5(3) . . ?
C35 C40 Cs1 84.3(3) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
Cs1 C40 H40 85.2 . . ?
C42 C41 C43 106.7(7) . . ?
C42 C41 C44 110.0(7) . . ?
C43 C41 C44 106.9(7) . . ?
C42 C41 C37 112.1(6) . . ?
C43 C41 C37 109.2(6) . . ?
C44 C41 C37 111.8(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 C46 107.9(7) . . ?
C48 C45 C39 112.1(5) . . ?
C46 C45 C39 110.9(6) . . ?
C48 C45 C47 108.7(6) . . ?
C46 C45 C47 107.0(6) . . ?
C39 C45 C47 110.1(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.1(11) . . ?
C50 C49 C55 123.0(11) . . ?
C54 C49 C55 118.9(12) . . ?
C50 C49 Cs1 85.9(9) . . ?
C54 C49 Cs1 77.9(9) . . ?
C55 C49 Cs1 104.7(7) . . ?
C51 C50 C49 121.0(10) . . ?
C51 C50 Cs1 87.2(8) . . ?
C49 C50 Cs1 72.7(7) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
Cs1 C50 H50 110.6 . . ?
C52 C51 C50 120.5(11) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.7(12) . . ?
C51 C52 Cs1 80.4(7) . . ?
C53 C52 Cs1 73.1(6) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
Cs1 C52 H52 117.1 . . ?
C54 C53 C52 119.4(10) . . ?
C54 C53 Cs1 71.3(9) . . ?
C52 C53 Cs1 86.0(7) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
Cs1 C53 H53 112.8 . . ?
C53 C54 C49 121.2(10) . . ?
C53 C54 Cs1 87.7(9) . . ?
C49 C54 Cs1 79.7(9) . . ?
C53 C54 H54 119.4 . . ?
C49 C54 H54 119.4 . . ?
Cs1 C54 H54 102.9 . . ?
C49 C55 HX5A 109.5 . . ?
C49 C55 HX5B 109.5 . . ?
HX5A C55 HX5B 109.5 . . ?
C49 C55 HX5C 109.5 . . ?
HX5A C55 HX5C 109.5 . . ?
HX5B C55 HX5C 109.5 . . ?
C50B C49B C54B 117.8(18) . . ?
C50B C49B C55B 123(2) . . ?
C54B C49B C55B 119(2) . . ?
C50B C49B Cs1 91(6) . . ?
C54B C49B Cs1 82(7) . . ?
C55B C49B Cs1 92(4) . . ?
C51B C50B C49B 120.1(17) . . ?
C51B C50B Cs1 87(6) . . ?
C49B C50B Cs1 68(5) . . ?
C51B C50B H50B 119.9 . . ?
C49B C50B H50B 119.9 . . ?
Cs1 C50B H50B 115.2 . . ?
C52B C51B C50B 121.2(19) . . ?
C52B C51B H51B 119.4 . . ?
C50B C51B H51B 119.4 . . ?
C51B C52B C53B 119(2) . . ?
C51B C52B H52B 120.3 . . ?
C53B C52B H52B 120.3 . . ?
C54B C53B C52B 118.7(18) . . ?
C54B C53B Cs1 70(7) . . ?
C52B C53B Cs1 84(4) . . ?
C54B C53B H53B 120.7 . . ?
C52B C53B H53B 120.7 . . ?
Cs1 C53B H53B 116.2 . . ?
C53B C54B C49B 121.8(19) . . ?
C53B C54B Cs1 89(7) . . ?
C49B C54B Cs1 75(7) . . ?
C53B C54B H54B 119.1 . . ?
C49B C54B H54B 119.1 . . ?
Cs1 C54B H54B 105.6 . . ?
C49B C55B Cs1 66(4) . . ?
C49B C55B H55A 109.5 . . ?
Cs1 C55B H55A 65.0 . . ?
C49B C55B H55B 109.5 . . ?
Cs1 C55B H55B 81.3 . . ?
H55A C55B H55B 109.5 . . ?
C49B C55B H55C 109.5 . . ?
Cs1 C55B H55C 169.2 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
C62 C56 C57 121.1(6) . . ?
C62 C56 C61 118.8(6) . . ?
C57 C56 C61 120.0 . . ?
C62 C56 Cs1 105.7(11) . . ?
C57 C56 Cs1 76.0(5) . . ?
C61 C56 Cs1 87.0(5) . . ?
C56 C57 C58 120.0 . . ?
C56 C57 Cs1 82.1(5) . . ?
C58 C57 Cs1 83.7(5) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
Cs1 C57 H57 104.3 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 Cs1 87.0(5) . . ?
C57 C58 Cs1 74.5(5) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
Cs1 C58 H58 108.6 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 Cs1 82.7(5) . . ?
C58 C59 Cs1 72.2(5) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
Cs1 C59 H59 115.6 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C56 120.0 . . ?
C60 C61 Cs1 84.1(5) . . ?
C56 C61 Cs1 72.1(5) . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
Cs1 C61 H61 114.2 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57B C56B C61B 120.0 . . ?
C57B C56B C62B 122.9(15) . . ?
C61B C56B C62B 113.1(15) . . ?
C57B C56B Cs1 90.3(6) . . ?
C61B C56B Cs1 73.0(6) . . ?
C62B C56B Cs1 125.0(19) . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B Cs1 85.2(6) . . ?
C56B C57B Cs1 68.4(6) . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
Cs1 C57B H57B 116.9 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C58B C59B Cs1 84.8(6) . . ?
C60B C59B Cs1 68.5(6) . . ?
C58B C59B H59B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
Cs1 C59B H59B 117.3 . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B Cs1 72.7(7) . . ?
C59B C60B Cs1 90.3(6) . . ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
Cs1 C60B H60B 107.0 . . ?
C60B C61B C56B 120.0 . . ?
C60B C61B Cs1 84.6(7) . . ?
C56B C61B Cs1 84.1(6) . . ?
C60B C61B H61B 120.0 . . ?
C56B C61B H61B 120.0 . . ?
Cs1 C61B H61B 101.3 . . ?
C56B C62B H62D 109.5 . . ?
C56B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C56B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N2 C63 C64 128.3(5) . . ?
N2 C63 C68 113.5(5) . . ?
C64 C63 C68 118.1(5) . . ?
N2 C63 Cs2 39.7(3) . . ?
C64 C63 Cs2 97.1(3) . . ?
C68 C63 Cs2 133.9(4) . . ?
C65 C64 C63 117.6(5) . . ?
C65 C64 C75 120.0(5) . . ?
C63 C64 C75 122.3(5) . . ?
C64 C65 C66 124.4(5) . . ?
C64 C65 H65 117.8 . . ?
C66 C65 H65 117.8 . . ?
C67 C66 C65 118.0(5) . . ?
C67 C66 C89 123.2(7) . . ?
C65 C66 C89 118.7(7) . . ?
C67 C66 C89B 118.7(8) . . ?
C65 C66 C89B 122.9(8) . . ?
C66 C67 C68 119.8(5) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C63 122.0(5) . . ?
C67 C68 C69 133.4(5) . . ?
C63 C68 C69 104.5(5) . . ?
C70 C69 C74 121.0(5) . . ?
C70 C69 C68 133.7(5) . . ?
C74 C69 C68 105.1(5) . . ?
C71 C70 C69 120.3(5) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 117.9(5) . . ?
C70 C71 C93 122.7(8) . . ?
C72 C71 C93 119.3(8) . . ?
C70 C71 C93B 122.1(7) . . ?
C72 C71 C93B 119.9(7) . . ?
C73 C72 C71 123.5(6) . . ?
C73 C72 H72 118.2 . . ?
C71 C72 H72 118.2 . . ?
C72 C73 C74 118.1(5) . . ?
C72 C73 C97 118.7(5) . . ?
C74 C73 C97 123.1(5) . . ?
N2 C74 C73 128.0(5) . . ?
N2 C74 C69 112.9(5) . . ?
C73 C74 C69 119.0(5) . . ?
N2 C74 Cs2 46.7(3) . . ?
C73 C74 Cs2 89.2(3) . . ?
C69 C74 Cs2 139.1(4) . . ?
C76 C75 C80 118.7(6) . . ?
C76 C75 C64 120.3(6) . . ?
C80 C75 C64 120.9(6) . . ?
C76 C75 Cs2 78.2(4) . . ?
C80 C75 Cs2 100.2(4) . . ?
C64 C75 Cs2 95.1(4) . . ?
C77 C76 C75 121.5(6) . . ?
C77 C76 Cs2 100.6(4) . . ?
C75 C76 Cs2 81.2(4) . . ?
C77 C76 H76 119.2 . . ?
C75 C76 H76 119.2 . . ?
Cs2 C76 H76 88.2 . . ?
C76 C77 C78 117.4(7) . . ?
C76 C77 C81 122.6(6) . . ?
C78 C77 C81 119.9(6) . . ?
C79 C78 C77 123.4(6) . . ?
C79 C78 H78 118.3 . . ?
C77 C78 H78 118.3 . . ?
C78 C79 C80 118.0(6) . . ?
C78 C79 C85B 110(2) . . ?
C80 C79 C85B 132(2) . . ?
C78 C79 C85 124.7(7) . . ?
C80 C79 C85 117.4(8) . . ?
C79 C80 C75 120.8(7) . . ?
C79 C80 H80 119.6 . . ?
C75 C80 H80 119.6 . . ?
C83 C81 C84 109.8(6) . . ?
C83 C81 C77 107.7(7) . . ?
C84 C81 C77 111.5(6) . . ?
C83 C81 C82 110.7(7) . . ?
C84 C81 C82 106.3(7) . . ?
C77 C81 C82 110.9(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C85 C88 107.9(9) . . ?
C87 C85 C86 109.7(9) . . ?
C88 C85 C86 107.8(8) . . ?
C87 C85 C79 107.8(8) . . ?
C88 C85 C79 113.1(8) . . ?
C86 C85 C79 110.6(8) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C79 C85B C87B 118(3) . . ?
C79 C85B C88B 102(4) . . ?
C87B C85B C88B 108(2) . . ?
C79 C85B C86B 111(3) . . ?
C87B C85B C86B 110(2) . . ?
C88B C85B C86B 106.7(19) . . ?
C85B C86B H86D 109.5 . . ?
C85B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
C85B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
C85B C87B H87D 109.5 . . ?
C85B C87B H87E 109.5 . . ?
H87D C87B H87E 109.5 . . ?
C85B C87B H87F 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
C85B C88B H88D 109.5 . . ?
C85B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C85B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C90 C89 C91 108.4(12) . . ?
C90 C89 C92 110.4(12) . . ?
C91 C89 C92 106.4(13) . . ?
C90 C89 C66 112.0(10) . . ?
C91 C89 C66 108.0(11) . . ?
C92 C89 C66 111.4(11) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90B C89B C91B 106.3(14) . . ?
C90B C89B C92B 111.5(16) . . ?
C91B C89B C92B 105.1(15) . . ?
C90B C89B C66 111.5(13) . . ?
C91B C89B C66 111.9(14) . . ?
C92B C89B C66 110.4(14) . . ?
C89B C90B H90D 109.5 . . ?
C89B C90B H90E 109.5 . . ?
H90D C90B H90E 109.5 . . ?
C89B C90B H90F 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C89B C91B H91D 109.5 . . ?
C89B C91B H91E 109.5 . . ?
H91D C91B H91E 109.5 . . ?
C89B C91B H91F 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C89B C92B H92D 109.5 . . ?
C89B C92B H92E 109.5 . . ?
H92D C92B H92E 109.5 . . ?
C89B C92B H92F 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 109.5 . . ?
C71 C93 C95 112.1(13) . . ?
C71 C93 C94 111.9(14) . . ?
C95 C93 C94 111.2(15) . . ?
C71 C93 C96 106.2(13) . . ?
C95 C93 C96 109.4(15) . . ?
C94 C93 C96 105.6(14) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95B C93B C94B 110.1(13) . . ?
C95B C93B C96B 108.6(14) . . ?
C94B C93B C96B 106.0(13) . . ?
C95B C93B C71 108.9(12) . . ?
C94B C93B C71 111.0(12) . . ?
C96B C93B C71 112.2(12) . . ?
C93B C94B H94D 109.5 . . ?
C93B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C93B C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C93B C95B H95D 109.5 . . ?
C93B C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C93B C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C93B C96B H96D 109.5 . . ?
C93B C96B H96E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
C93B C96B H96F 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
C98 C97 C102 118.8(5) . . ?
C98 C97 C73 120.7(5) . . ?
C102 C97 C73 120.5(5) . . ?
C98 C97 Cs2 85.7(3) . . ?
C102 C97 Cs2 86.2(3) . . ?
C73 C97 Cs2 98.1(3) . . ?
C99 C98 C97 122.2(6) . . ?
C99 C98 Cs2 94.1(4) . . ?
C97 C98 Cs2 72.0(3) . . ?
C99 C98 H98 118.9 . . ?
C97 C98 H98 118.9 . . ?
Cs2 C98 H98 104.2 . . ?
C98 C99 C100 118.0(5) . . ?
C98 C99 C103 118.5(9) . . ?
C100 C99 C103 123.1(8) . . ?
C98 C99 C203 124.0(9) . . ?
C100 C99 C203 117.7(9) . . ?
C99 C100 C101 122.2(5) . . ?
C99 C100 H100 118.9 . . ?
C101 C100 H100 118.9 . . ?
C102 C101 C100 117.8(5) . . ?
C102 C101 C107 123.2(5) . . ?
C100 C101 C107 119.0(5) . . ?
C101 C102 C97 121.0(5) . . ?
C101 C102 Cs2 95.4(3) . . ?
C97 C102 Cs2 71.3(3) . . ?
C101 C102 H102 119.5 . . ?
C97 C102 H102 119.5 . . ?
Cs2 C102 H102 103.2 . . ?
C105 C103 C104 110.4(15) . . ?
C105 C103 C99 112.1(12) . . ?
C104 C103 C99 112.0(11) . . ?
C105 C103 C106 103.7(13) . . ?
C104 C103 C106 110.3(13) . . ?
C99 C103 C106 108.0(11) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C103 C106 H10G 109.5 . . ?
C103 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C103 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C205 C203 C204 113.6(19) . . ?
C205 C203 C99 111.6(15) . . ?
C204 C203 C99 110.4(15) . . ?
C205 C203 C206 102.7(16) . . ?
C204 C203 C206 110.0(16) . . ?
C99 C203 C206 108.1(14) . . ?
C203 C204 H20D 109.5 . . ?
C203 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C203 C205 H20G 109.5 . . ?
C203 C205 H20H 109.5 . . ?
H20G C205 H20H 109.5 . . ?
C203 C205 H20I 109.5 . . ?
H20G C205 H20I 109.5 . . ?
H20H C205 H20I 109.5 . . ?
C203 C206 H20J 109.5 . . ?
C203 C206 H20K 109.5 . . ?
H20J C206 H20K 109.5 . . ?
C203 C206 H20L 109.5 . . ?
H20J C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
C109 C107 C110 109.3(6) . . ?
C109 C107 C101 110.2(5) . . ?
C110 C107 C101 112.4(5) . . ?
C109 C107 C108 108.3(6) . . ?
C110 C107 C108 107.3(6) . . ?
C101 C107 C108 109.2(5) . . ?
C107 C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C107 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C107 C109 H10M 109.5 . . ?
C107 C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C107 C109 H10O 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C116 C111 C112 118.5(11) . . ?
C116 C111 C117 119.2(10) . . ?
C112 C111 C117 122.0(11) . . ?
C116 C111 Cs2 85.9(6) . . ?
C112 C111 Cs2 79.8(5) . . ?
C117 C111 Cs2 99.5(6) . . ?
C111 C112 C113 120.0(10) . . ?
C111 C112 Cs2 77.6(5) . . ?
C113 C112 Cs2 89.3(5) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
Cs2 C112 H112 103.1 . . ?
C114 C113 C112 121.9(11) . . ?
C114 C113 Cs2 87.5(6) . . ?
C112 C113 Cs2 69.2(5) . . ?
C114 C113 H113 119.0 . . ?
C112 C113 H113 119.0 . . ?
Cs2 C113 H113 114.2 . . ?
C113 C114 C115 117.3(13) . . ?
C113 C114 H114 121.3 . . ?
C115 C114 H114 121.3 . . ?
C116 C115 C114 122.3(11) . . ?
C116 C115 Cs2 71.3(5) . . ?
C114 C115 Cs2 82.9(6) . . ?
C116 C115 H115 118.8 . . ?
C114 C115 H115 118.8 . . ?
Cs2 C115 H115 117.4 . . ?
C115 C116 C111 119.9(10) . . ?
C115 C116 Cs2 88.3(6) . . ?
C111 C116 Cs2 72.4(5) . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
Cs2 C116 H116 109.4 . . ?
C111 C117 H11D 109.5 . . ?
C111 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C111 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C119 C118 C123 115.5(13) . . ?
C119 C118 C124 124.5(14) . . ?
C123 C118 C124 119.9(13) . . ?
C119 C118 Cs2 75.9(15) . . ?
C123 C118 Cs2 83.6(9) . . ?
C124 C118 Cs2 108.5(11) . . ?
C120 C119 C118 120.7(13) . . ?
C120 C119 Cs2 85.9(14) . . ?
C118 C119 Cs2 82.2(14) . . ?
C120 C119 H119 119.6 . . ?
C118 C119 H119 119.6 . . ?
Cs2 C119 H119 102.1 . . ?
C121 C120 C119 120.0(13) . . ?
C121 C120 Cs2 84.7(9) . . ?
C119 C120 Cs2 72.7(14) . . ?
C121 C120 H120 120.0 . . ?
C119 C120 H120 120.0 . . ?
Cs2 C120 H120 112.8 . . ?
C120 C121 C122 122.1(14) . . ?
C120 C121 Cs2 74.9(8) . . ?
C122 C121 Cs2 81.7(8) . . ?
C120 C121 H121 118.9 . . ?
C122 C121 H121 118.9 . . ?
Cs2 C121 H121 114.8 . . ?
C123 C122 C121 114.5(14) . . ?
C123 C122 H122 122.8 . . ?
C121 C122 H122 122.8 . . ?
C122 C123 C118 127.0(14) . . ?
C122 C123 Cs2 86.6(10) . . ?
C118 C123 Cs2 74.6(8) . . ?
C122 C123 H123 116.5 . . ?
C118 C123 H123 116.5 . . ?
Cs2 C123 H123 111.3 . . ?
C118 C124 H1SA 109.5 . . ?
C118 C124 H1SB 109.5 . . ?
H1SA C124 H1SB 109.5 . . ?
C118 C124 H1SC 109.5 . . ?
H1SA C124 H1SC 109.5 . . ?
H1SB C124 H1SC 109.5 . . ?
C219 C218 C223 116.3(18) . . ?
C219 C218 C224 119(2) . . ?
C223 C218 C224 116.6(19) . . ?
C219 C218 Cs2 82(3) . . ?
C223 C218 Cs2 88.3(19) . . ?
C224 C218 Cs2 127(3) . . ?
C220 C219 C218 120.3(18) . . ?
C220 C219 Cs2 83(3) . . ?
C218 C219 Cs2 76(3) . . ?
C220 C219 H219 119.9 . . ?
C218 C219 H219 119.9 . . ?
Cs2 C219 H219 111.6 . . ?
C221 C220 C219 120.2(19) . . ?
C221 C220 Cs2 84(2) . . ?
C219 C220 Cs2 76(3) . . ?
C221 C220 H220 119.9 . . ?
C219 C220 H220 119.9 . . ?
Cs2 C220 H220 110.4 . . ?
C220 C221 C222 121.3(19) . . ?
C220 C221 Cs2 75(2) . . ?
C222 C221 Cs2 81.1(19) . . ?
C220 C221 H221 119.4 . . ?
C222 C221 H221 119.4 . . ?
Cs2 C221 H221 115.1 . . ?
C223 C222 C221 115.6(19) . . ?
C223 C222 Cs2 76.2(18) . . ?
C221 C222 Cs2 77.3(19) . . ?
C223 C222 H222 122.2 . . ?
C221 C222 H222 122.2 . . ?
Cs2 C222 H222 115.5 . . ?
C222 C223 C218 125.2(19) . . ?
C222 C223 Cs2 84.2(19) . . ?
C218 C223 Cs2 69.8(19) . . ?
C222 C223 H223 117.4 . . ?
C218 C223 H223 117.4 . . ?
Cs2 C223 H223 119.1 . . ?
C218 C224 H1RA 109.5 . . ?
C218 C224 H1RB 109.5 . . ?
H1RA C224 H1RB 109.5 . . ?
C218 C224 H1RC 109.5 . . ?
H1RA C224 H1RC 109.5 . . ?
H1RB C224 H1RC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 176.3(6) . . . . ?
Cs1 N1 C1 C2 41.8(7) . . . . ?
C12 N1 C1 C6 -1.5(7) . . . . ?
Cs1 N1 C1 C6 -136.0(4) . . . . ?
C12 N1 C1 Cs1 134.5(5) . . . . ?
N1 C1 C2 C3 -174.5(6) . . . . ?
C6 C1 C2 C3 3.2(8) . . . . ?
Cs1 C1 C2 C3 -145.4(5) . . . . ?
N1 C1 C2 C13 3.5(9) . . . . ?
C6 C1 C2 C13 -178.8(5) . . . . ?
Cs1 C1 C2 C13 32.6(5) . . . . ?
C1 C2 C3 C4 -2.3(9) . . . . ?
C13 C2 C3 C4 179.6(5) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C2 C3 C4 C27 -179.4(7) . . . . ?
C2 C3 C4 C27B 178.5(11) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C27 C4 C5 C6 -180.0(7) . . . . ?
C27B C4 C5 C6 -177.6(12) . . . . ?
C4 C5 C6 C1 1.1(9) . . . . ?
C4 C5 C6 C7 174.4(6) . . . . ?
N1 C1 C6 C5 175.3(5) . . . . ?
C2 C1 C6 C5 -2.7(9) . . . . ?
Cs1 C1 C6 C5 125.1(5) . . . . ?
N1 C1 C6 C7 0.3(6) . . . . ?
C2 C1 C6 C7 -177.7(5) . . . . ?
Cs1 C1 C6 C7 -49.9(7) . . . . ?
C5 C6 C7 C8 3.0(11) . . . . ?
C1 C6 C7 C8 177.1(6) . . . . ?
C5 C6 C7 C12 -173.1(6) . . . . ?
C1 C6 C7 C12 1.0(6) . . . . ?
C12 C7 C8 C9 0.0(9) . . . . ?
C6 C7 C8 C9 -175.6(6) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
C7 C8 C9 C31 -178.7(8) . . . . ?
C7 C8 C9 C31B -173.3(13) . . . . ?
C8 C9 C10 C11 -1.1(10) . . . . ?
C31 C9 C10 C11 178.4(8) . . . . ?
C31B C9 C10 C11 173.1(13) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C9 C10 C11 C35 179.4(6) . . . . ?
C1 N1 C12 C11 -175.8(6) . . . . ?
Cs1 N1 C12 C11 -46.1(8) . . . . ?
C1 N1 C12 C7 2.1(7) . . . . ?
Cs1 N1 C12 C7 131.8(4) . . . . ?
C1 N1 C12 Cs1 -129.7(6) . . . . ?
C10 C11 C12 N1 178.1(6) . . . . ?
C35 C11 C12 N1 -0.7(10) . . . . ?
C10 C11 C12 C7 0.2(9) . . . . ?
C35 C11 C12 C7 -178.6(6) . . . . ?
C10 C11 C12 Cs1 149.9(5) . . . . ?
C35 C11 C12 Cs1 -28.9(6) . . . . ?
C8 C7 C12 N1 -178.6(5) . . . . ?
C6 C7 C12 N1 -2.0(7) . . . . ?
C8 C7 C12 C11 -0.5(9) . . . . ?
C6 C7 C12 C11 176.1(5) . . . . ?
C8 C7 C12 Cs1 -136.2(5) . . . . ?
C6 C7 C12 Cs1 40.5(6) . . . . ?
C3 C2 C13 C14 -120.9(6) . . . . ?
C1 C2 C13 C14 61.1(7) . . . . ?
C3 C2 C13 C18 58.1(7) . . . . ?
C1 C2 C13 C18 -119.8(6) . . . . ?
C3 C2 C13 Cs1 142.9(5) . . . . ?
C1 C2 C13 Cs1 -35.1(6) . . . . ?
C18 C13 C14 C15 -0.9(8) . . . . ?
C2 C13 C14 C15 178.2(5) . . . . ?
Cs1 C13 C14 C15 -82.7(5) . . . . ?
C18 C13 C14 Cs1 81.8(4) . . . . ?
C2 C13 C14 Cs1 -99.1(4) . . . . ?
C13 C14 C15 C16 2.8(8) . . . . ?
Cs1 C14 C15 C16 -63.6(5) . . . . ?
C13 C14 C15 C19 -176.6(5) . . . . ?
Cs1 C14 C15 C19 116.9(5) . . . . ?
C14 C15 C16 C17 -2.5(9) . . . . ?
C19 C15 C16 C17 177.0(6) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C15 C16 C17 C23B -177.9(11) . . . . ?
C15 C16 C17 C23 -178.5(7) . . . . ?
C16 C17 C18 C13 2.0(8) . . . . ?
C23B C17 C18 C13 179.6(13) . . . . ?
C23 C17 C18 C13 -179.3(6) . . . . ?
C16 C17 C18 Cs1 77.1(5) . . . . ?
C23B C17 C18 Cs1 -105.2(13) . . . . ?
C23 C17 C18 Cs1 -104.1(6) . . . . ?
C14 C13 C18 C17 -1.6(8) . . . . ?
C2 C13 C18 C17 179.3(5) . . . . ?
Cs1 C13 C18 C17 85.9(5) . . . . ?
C14 C13 C18 Cs1 -87.5(4) . . . . ?
C2 C13 C18 Cs1 93.5(4) . . . . ?
C14 C15 C19 C20 7.0(9) . . . . ?
C16 C15 C19 C20 -172.5(6) . . . . ?
C14 C15 C19 C22 128.7(7) . . . . ?
C16 C15 C19 C22 -50.7(9) . . . . ?
C14 C15 C19 C21 -113.6(7) . . . . ?
C16 C15 C19 C21 66.9(7) . . . . ?
C16 C17 C23 C26 -143.8(9) . . . . ?
C18 C17 C23 C26 37.6(12) . . . . ?
C16 C17 C23 C24 -19.3(13) . . . . ?
C18 C17 C23 C24 162.0(9) . . . . ?
C16 C17 C23 C25 98.8(10) . . . . ?
C18 C17 C23 C25 -79.9(10) . . . . ?
C16 C17 C23B C26B 170.9(16) . . . . ?
C18 C17 C23B C26B -7(2) . . . . ?
C16 C17 C23B C24B -67.4(19) . . . . ?
C18 C17 C23B C24B 114.8(19) . . . . ?
C16 C17 C23B C25B 51(2) . . . . ?
C18 C17 C23B C25B -126.3(17) . . . . ?
C5 C4 C27 C30 9.5(12) . . . . ?
C3 C4 C27 C30 -170.5(8) . . . . ?
C5 C4 C27 C28 -112.5(9) . . . . ?
C3 C4 C27 C28 67.6(10) . . . . ?
C5 C4 C27 C29 130.4(8) . . . . ?
C3 C4 C27 C29 -49.6(11) . . . . ?
C5 C4 C27B C30B -52.8(19) . . . . ?
C3 C4 C27B C30B 129.6(15) . . . . ?
C5 C4 C27B C28B -174.4(14) . . . . ?
C3 C4 C27B C28B 8(2) . . . . ?
C5 C4 C27B C29B 63(2) . . . . ?
C3 C4 C27B C29B -114.3(15) . . . . ?
C8 C9 C31 C32 -10.5(15) . . . . ?
C10 C9 C31 C32 170.0(10) . . . . ?
C8 C9 C31 C34 -133.6(11) . . . . ?
C10 C9 C31 C34 47.0(14) . . . . ?
C8 C9 C31 C33 106.7(11) . . . . ?
C10 C9 C31 C33 -72.8(12) . . . . ?
C8 C9 C31B C32B -98(2) . . . . ?
C10 C9 C31B C32B 88(2) . . . . ?
C8 C9 C31B C34B 142(2) . . . . ?
C10 C9 C31B C34B -32(3) . . . . ?
C8 C9 C31B C33B 19(2) . . . . ?
C10 C9 C31B C33B -154.8(18) . . . . ?
C10 C11 C35 C36 -40.8(9) . . . . ?
C12 C11 C35 C36 138.0(6) . . . . ?
C10 C11 C35 C40 134.9(6) . . . . ?
C12 C11 C35 C40 -46.4(9) . . . . ?
C10 C11 C35 Cs1 -150.3(5) . . . . ?
C12 C11 C35 Cs1 28.5(6) . . . . ?
C40 C35 C36 C37 0.7(9) . . . . ?
C11 C35 C36 C37 176.5(6) . . . . ?
Cs1 C35 C36 C37 -79.4(6) . . . . ?
C35 C36 C37 C38 -1.4(9) . . . . ?
C35 C36 C37 C41 -175.9(6) . . . . ?
C36 C37 C38 C39 0.6(9) . . . . ?
C41 C37 C38 C39 175.2(6) . . . . ?
C37 C38 C39 C40 0.8(9) . . . . ?
C37 C38 C39 C45 -178.1(6) . . . . ?
C38 C39 C40 C35 -1.5(8) . . . . ?
C45 C39 C40 C35 177.4(5) . . . . ?
C38 C39 C40 Cs1 88.1(5) . . . . ?
C45 C39 C40 Cs1 -93.0(6) . . . . ?
C36 C35 C40 C39 0.7(8) . . . . ?
C11 C35 C40 C39 -175.0(5) . . . . ?
Cs1 C35 C40 C39 98.8(5) . . . . ?
C36 C35 C40 Cs1 -98.1(5) . . . . ?
C11 C35 C40 Cs1 86.1(5) . . . . ?
C38 C37 C41 C42 152.7(7) . . . . ?
C36 C37 C41 C42 -32.9(9) . . . . ?
C38 C37 C41 C43 -89.3(8) . . . . ?
C36 C37 C41 C43 85.1(9) . . . . ?
C38 C37 C41 C44 28.7(10) . . . . ?
C36 C37 C41 C44 -156.9(7) . . . . ?
C40 C39 C45 C48 -9.1(9) . . . . ?
C38 C39 C45 C48 169.8(6) . . . . ?
C40 C39 C45 C46 -129.8(7) . . . . ?
C38 C39 C45 C46 49.1(8) . . . . ?
C40 C39 C45 C47 112.0(7) . . . . ?
C38 C39 C45 C47 -69.1(8) . . . . ?
C54 C49 C50 C51 2(2) . . . . ?
C55 C49 C50 C51 -179.4(12) . . . . ?
Cs1 C49 C50 C51 75.7(14) . . . . ?
C54 C49 C50 Cs1 -74.0(12) . . . . ?
C55 C49 C50 Cs1 104.9(11) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
Cs1 C50 C51 C52 66.4(11) . . . . ?
C50 C51 C52 C53 1.7(18) . . . . ?
C50 C51 C52 Cs1 -62.5(11) . . . . ?
C51 C52 C53 C54 -2.2(18) . . . . ?
Cs1 C52 C53 C54 65.9(12) . . . . ?
C51 C52 C53 Cs1 -68.1(10) . . . . ?
C52 C53 C54 C49 2(2) . . . . ?
Cs1 C53 C54 C49 76.5(15) . . . . ?
C52 C53 C54 Cs1 -74.0(10) . . . . ?
C50 C49 C54 C53 -2(2) . . . . ?
C55 C49 C54 C53 178.8(14) . . . . ?
Cs1 C49 C54 C53 -80.9(16) . . . . ?
C50 C49 C54 Cs1 78.6(11) . . . . ?
C55 C49 C54 Cs1 -100.3(10) . . . . ?
C54B C49B C50B C51B 9(15) . . . . ?
C55B C49B C50B C51B -166(9) . . . . ?
Cs1 C49B C50B C51B -73(10) . . . . ?
C54B C49B C50B Cs1 82(9) . . . . ?
C55B C49B C50B Cs1 -93(7) . . . . ?
C49B C50B C51B C52B -2(16) . . . . ?
Cs1 C50B C51B C52B -65(8) . . . . ?
C50B C51B C52B C53B -7(14) . . . . ?
C51B C52B C53B C54B 9(14) . . . . ?
C51B C52B C53B Cs1 72(8) . . . . ?
C52B C53B C54B C49B -2(18) . . . . ?
Cs1 C53B C54B C49B -72(12) . . . . ?
C52B C53B C54B Cs1 71(8) . . . . ?
C50B C49B C54B C53B -7(18) . . . . ?
C55B C49B C54B C53B 168(11) . . . . ?
Cs1 C49B C54B C53B 80(13) . . . . ?
C50B C49B C54B Cs1 -87(8) . . . . ?
C55B C49B C54B Cs1 88(7) . . . . ?
C50B C49B C55B Cs1 93(8) . . . . ?
C54B C49B C55B Cs1 -82(9) . . . . ?
C62 C56 C57 C58 178.1(16) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
Cs1 C56 C57 C58 78.0(5) . . . . ?
C62 C56 C57 Cs1 100.1(13) . . . . ?
C61 C56 C57 Cs1 -78.0(5) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
Cs1 C57 C58 C59 77.1(5) . . . . ?
C56 C57 C58 Cs1 -77.1(5) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
Cs1 C58 C59 C60 70.2(5) . . . . ?
C57 C58 C59 Cs1 -70.2(5) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
Cs1 C59 C60 C61 64.6(5) . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C59 C60 C61 Cs1 -65.4(5) . . . . ?
C62 C56 C61 C60 -178.2(15) . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
Cs1 C56 C61 C60 -71.9(5) . . . . ?
C62 C56 C61 Cs1 -106.3(13) . . . . ?
C57 C56 C61 Cs1 71.9(5) . . . . ?
C61B C56B C57B C58B 0.0 . . . . ?
C62B C56B C57B C58B -156(2) . . . . ?
Cs1 C56B C57B C58B 70.5(6) . . . . ?
C61B C56B C57B Cs1 -70.5(6) . . . . ?
C62B C56B C57B Cs1 133(2) . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
Cs1 C57B C58B C59B 61.6(6) . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C57B C58B C59B Cs1 -61.4(6) . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
Cs1 C59B C60B C61B 70.1(6) . . . . ?
C58B C59B C60B Cs1 -70.1(6) . . . . ?
C59B C60B C61B C56B 0.0 . . . . ?
Cs1 C60B C61B C56B 80.0(6) . . . . ?
C59B C60B C61B Cs1 -80.0(6) . . . . ?
C57B C56B C61B C60B 0.0 . . . . ?
C62B C56B C61B C60B 158(2) . . . . ?
Cs1 C56B C61B C60B -80.3(6) . . . . ?
C57B C56B C61B Cs1 80.3(6) . . . . ?
C62B C56B C61B Cs1 -121(2) . . . . ?
C74 N2 C63 C64 175.7(6) . . . . ?
Cs2 N2 C63 C64 45.2(8) . . . . ?
C74 N2 C63 C68 -0.8(7) . . . . ?
Cs2 N2 C63 C68 -131.3(4) . . . . ?
C74 N2 C63 Cs2 130.5(6) . . . . ?
N2 C63 C64 C65 -177.0(6) . . . . ?
C68 C63 C64 C65 -0.6(9) . . . . ?
Cs2 C63 C64 C65 -149.8(5) . . . . ?
N2 C63 C64 C75 2.1(10) . . . . ?
C68 C63 C64 C75 178.4(6) . . . . ?
Cs2 C63 C64 C75 29.3(6) . . . . ?
C63 C64 C65 C66 -0.5(10) . . . . ?
C75 C64 C65 C66 -179.6(7) . . . . ?
C64 C65 C66 C67 0.9(11) . . . . ?
C64 C65 C66 C89 -177.2(8) . . . . ?
C64 C65 C66 C89B -171.8(10) . . . . ?
C65 C66 C67 C68 -0.2(10) . . . . ?
C89 C66 C67 C68 177.9(8) . . . . ?
C89B C66 C67 C68 172.9(9) . . . . ?
C66 C67 C68 C63 -1.0(9) . . . . ?
C66 C67 C68 C69 175.9(6) . . . . ?
N2 C63 C68 C67 178.2(5) . . . . ?
C64 C63 C68 C67 1.4(9) . . . . ?
Cs2 C63 C68 C67 136.5(5) . . . . ?
N2 C63 C68 C69 0.6(7) . . . . ?
C64 C63 C68 C69 -176.3(5) . . . . ?
Cs2 C63 C68 C69 -41.1(7) . . . . ?
C67 C68 C69 C70 -2.2(11) . . . . ?
C63 C68 C69 C70 175.0(7) . . . . ?
C67 C68 C69 C74 -177.4(7) . . . . ?
C63 C68 C69 C74 -0.1(6) . . . . ?
C74 C69 C70 C71 -0.3(9) . . . . ?
C68 C69 C70 C71 -174.9(6) . . . . ?
C69 C70 C71 C72 0.3(9) . . . . ?
C69 C70 C71 C93 177.9(9) . . . . ?
C69 C70 C71 C93B 176.2(8) . . . . ?
C70 C71 C72 C73 -1.3(10) . . . . ?
C93 C71 C72 C73 -178.9(9) . . . . ?
C93B C71 C72 C73 -177.2(8) . . . . ?
C71 C72 C73 C74 2.2(9) . . . . ?
C71 C72 C73 C97 179.0(6) . . . . ?
C63 N2 C74 C73 -176.6(6) . . . . ?
Cs2 N2 C74 C73 -40.5(8) . . . . ?
C63 N2 C74 C69 0.7(7) . . . . ?
Cs2 N2 C74 C69 136.8(4) . . . . ?
C63 N2 C74 Cs2 -136.1(5) . . . . ?
C72 C73 C74 N2 175.0(6) . . . . ?
C97 C73 C74 N2 -1.7(10) . . . . ?
C72 C73 C74 C69 -2.1(9) . . . . ?
C97 C73 C74 C69 -178.8(5) . . . . ?
C72 C73 C74 Cs2 146.8(5) . . . . ?
C97 C73 C74 Cs2 -29.9(6) . . . . ?
C70 C69 C74 N2 -176.3(5) . . . . ?
C68 C69 C74 N2 -0.4(7) . . . . ?
C70 C69 C74 C73 1.3(9) . . . . ?
C68 C69 C74 C73 177.2(5) . . . . ?
C70 C69 C74 Cs2 -126.7(6) . . . . ?
C68 C69 C74 Cs2 49.2(7) . . . . ?
C65 C64 C75 C76 -130.7(7) . . . . ?
C63 C64 C75 C76 50.3(9) . . . . ?
C65 C64 C75 C80 45.0(10) . . . . ?
C63 C64 C75 C80 -134.1(7) . . . . ?
C65 C64 C75 Cs2 150.1(5) . . . . ?
C63 C64 C75 Cs2 -29.0(6) . . . . ?
C80 C75 C76 C77 -1.8(10) . . . . ?
C64 C75 C76 C77 173.9(6) . . . . ?
Cs2 C75 C76 C77 -97.1(6) . . . . ?
C80 C75 C76 Cs2 95.3(6) . . . . ?
C64 C75 C76 Cs2 -89.0(6) . . . . ?
C75 C76 C77 C78 4.4(10) . . . . ?
Cs2 C76 C77 C78 -81.7(6) . . . . ?
C75 C76 C77 C81 -177.7(6) . . . . ?
Cs2 C76 C77 C81 96.2(6) . . . . ?
C76 C77 C78 C79 -3.8(10) . . . . ?
C81 C77 C78 C79 178.2(7) . . . . ?
C77 C78 C79 C80 0.6(11) . . . . ?
C77 C78 C79 C85B -172.7(19) . . . . ?
C77 C78 C79 C85 -179.3(8) . . . . ?
C78 C79 C80 C75 2.2(11) . . . . ?
C85B C79 C80 C75 174(2) . . . . ?
C85 C79 C80 C75 -177.9(7) . . . . ?
C76 C75 C80 C79 -1.6(11) . . . . ?
C64 C75 C80 C79 -177.2(7) . . . . ?
Cs2 C75 C80 C79 80.5(7) . . . . ?
C76 C77 C81 C83 -96.0(8) . . . . ?
C78 C77 C81 C83 81.9(8) . . . . ?
C76 C77 C81 C84 143.4(7) . . . . ?
C78 C77 C81 C84 -38.7(9) . . . . ?
C76 C77 C81 C82 25.3(9) . . . . ?
C78 C77 C81 C82 -156.9(7) . . . . ?
C78 C79 C85 C87 103.9(10) . . . . ?
C80 C79 C85 C87 -76.0(10) . . . . ?
C78 C79 C85 C88 -136.9(9) . . . . ?
C80 C79 C85 C88 43.1(11) . . . . ?
C78 C79 C85 C86 -16.0(13) . . . . ?
C80 C79 C85 C86 164.1(9) . . . . ?
C78 C79 C85B C87B 84(3) . . . . ?
C80 C79 C85B C87B -88(4) . . . . ?
C78 C79 C85B C88B -158(3) . . . . ?
C80 C79 C85B C88B 30(3) . . . . ?
C78 C79 C85B C86B -44(3) . . . . ?
C80 C79 C85B C86B 144(3) . . . . ?
C67 C66 C89 C90 133.6(11) . . . . ?
C65 C66 C89 C90 -48.3(15) . . . . ?
C67 C66 C89 C91 -107.1(12) . . . . ?
C65 C66 C89 C91 71.0(13) . . . . ?
C67 C66 C89 C92 9.4(16) . . . . ?
C65 C66 C89 C92 -172.5(11) . . . . ?
C67 C66 C89B C90B -179.7(13) . . . . ?
C65 C66 C89B C90B -7.0(18) . . . . ?
C67 C66 C89B C91B -60.9(16) . . . . ?
C65 C66 C89B C91B 111.8(13) . . . . ?
C67 C66 C89B C92B 55.9(17) . . . . ?
C65 C66 C89B C92B -131.4(14) . . . . ?
C70 C71 C93 C95 -124.1(15) . . . . ?
C72 C71 C93 C95 53.5(17) . . . . ?
C70 C71 C93 C94 1.7(18) . . . . ?
C72 C71 C93 C94 179.3(13) . . . . ?
C70 C71 C93 C96 116.5(14) . . . . ?
C72 C71 C93 C96 -65.9(15) . . . . ?
C70 C71 C93B C95B -85.3(15) . . . . ?
C72 C71 C93B C95B 90.5(14) . . . . ?
C70 C71 C93B C94B 36.1(16) . . . . ?
C72 C71 C93B C94B -148.1(12) . . . . ?
C70 C71 C93B C96B 154.5(12) . . . . ?
C72 C71 C93B C96B -29.7(16) . . . . ?
C72 C73 C97 C98 -54.1(8) . . . . ?
C74 C73 C97 C98 122.6(7) . . . . ?
C72 C73 C97 C102 125.7(6) . . . . ?
C74 C73 C97 C102 -57.6(8) . . . . ?
C72 C73 C97 Cs2 -143.9(5) . . . . ?
C74 C73 C97 Cs2 32.7(6) . . . . ?
C102 C97 C98 C99 -0.1(9) . . . . ?
C73 C97 C98 C99 179.7(6) . . . . ?
Cs2 C97 C98 C99 -83.4(6) . . . . ?
C102 C97 C98 Cs2 83.3(5) . . . . ?
C73 C97 C98 Cs2 -96.9(5) . . . . ?
C97 C98 C99 C100 -1.1(9) . . . . ?
Cs2 C98 C99 C100 -72.5(5) . . . . ?
C97 C98 C99 C103 171.8(8) . . . . ?
Cs2 C98 C99 C103 100.5(8) . . . . ?
C97 C98 C99 C203 -175.2(10) . . . . ?
Cs2 C98 C99 C203 113.5(10) . . . . ?
C98 C99 C100 C101 0.4(9) . . . . ?
C103 C99 C100 C101 -172.1(9) . . . . ?
C203 C99 C100 C101 174.9(9) . . . . ?
C99 C100 C101 C102 1.4(9) . . . . ?
C99 C100 C101 C107 -177.9(5) . . . . ?
C100 C101 C102 C97 -2.7(8) . . . . ?
C107 C101 C102 C97 176.7(5) . . . . ?
C100 C101 C102 Cs2 68.8(5) . . . . ?
C107 C101 C102 Cs2 -111.9(5) . . . . ?
C98 C97 C102 C101 2.0(8) . . . . ?
C73 C97 C102 C101 -177.8(5) . . . . ?
Cs2 C97 C102 C101 85.0(5) . . . . ?
C98 C97 C102 Cs2 -83.0(5) . . . . ?
C73 C97 C102 Cs2 97.2(5) . . . . ?
C98 C99 C103 C105 42.6(17) . . . . ?
C100 C99 C103 C105 -144.9(13) . . . . ?
C98 C99 C103 C104 -82.2(15) . . . . ?
C100 C99 C103 C104 90.3(15) . . . . ?
C98 C99 C103 C106 156.1(10) . . . . ?
C100 C99 C103 C106 -31.3(15) . . . . ?
C98 C99 C203 C205 -27(2) . . . . ?
C100 C99 C203 C205 158.9(15) . . . . ?
C98 C99 C203 C204 -154.3(14) . . . . ?
C100 C99 C203 C204 31.6(19) . . . . ?
C98 C99 C203 C206 85.2(16) . . . . ?
C100 C99 C203 C206 -88.8(15) . . . . ?
C102 C101 C107 C109 124.0(6) . . . . ?
C100 C101 C107 C109 -56.7(7) . . . . ?
C102 C101 C107 C110 1.8(8) . . . . ?
C100 C101 C107 C110 -178.9(6) . . . . ?
C102 C101 C107 C108 -117.2(7) . . . . ?
C100 C101 C107 C108 62.2(8) . . . . ?
C116 C111 C112 C113 2.2(12) . . . . ?
C117 C111 C112 C113 176.7(9) . . . . ?
Cs2 C111 C112 C113 81.9(7) . . . . ?
C116 C111 C112 Cs2 -79.6(8) . . . . ?
C117 C111 C112 Cs2 94.9(9) . . . . ?
C111 C112 C113 C114 -2.2(12) . . . . ?
Cs2 C112 C113 C114 73.1(8) . . . . ?
C111 C112 C113 Cs2 -75.3(7) . . . . ?
C112 C113 C114 C115 1.0(13) . . . . ?
Cs2 C113 C114 C115 64.5(8) . . . . ?
C113 C114 C115 C116 0.0(14) . . . . ?
C113 C114 C115 Cs2 -62.5(8) . . . . ?
C114 C115 C116 C111 0.1(14) . . . . ?
Cs2 C115 C116 C111 68.5(8) . . . . ?
C114 C115 C116 Cs2 -68.4(9) . . . . ?
C112 C111 C116 C115 -1.2(13) . . . . ?
C117 C111 C116 C115 -175.9(9) . . . . ?
Cs2 C111 C116 C115 -77.3(8) . . . . ?
C112 C111 C116 Cs2 76.1(7) . . . . ?
C117 C111 C116 Cs2 -98.6(8) . . . . ?
C123 C118 C119 C120 5(3) . . . . ?
C124 C118 C119 C120 -177(2) . . . . ?
Cs2 C118 C119 C120 80(2) . . . . ?
C123 C118 C119 Cs2 -75.7(14) . . . . ?
C124 C118 C119 Cs2 103.0(18) . . . . ?
C118 C119 C120 C121 -5(3) . . . . ?
Cs2 C119 C120 C121 73.1(15) . . . . ?
C118 C119 C120 Cs2 -78(2) . . . . ?
C119 C120 C121 C122 3(2) . . . . ?
Cs2 C120 C121 C122 69.7(12) . . . . ?
C119 C120 C121 Cs2 -66.6(18) . . . . ?
C120 C121 C122 C123 -1(2) . . . . ?
Cs2 C121 C122 C123 65.5(14) . . . . ?
C121 C122 C123 C118 0(3) . . . . ?
C121 C122 C123 Cs2 -67.3(13) . . . . ?
C119 C118 C123 C122 -2(3) . . . . ?
C124 C118 C123 C122 178.8(18) . . . . ?
Cs2 C118 C123 C122 -73.5(17) . . . . ?
C119 C118 C123 Cs2 71.0(18) . . . . ?
C124 C118 C123 Cs2 -107.7(15) . . . . ?
C223 C218 C219 C220 -11(8) . . . . ?
C224 C218 C219 C220 -159(5) . . . . ?
Cs2 C218 C219 C220 73(6) . . . . ?
C223 C218 C219 Cs2 -84(3) . . . . ?
C224 C218 C219 Cs2 128(4) . . . . ?
C218 C219 C220 C221 5(9) . . . . ?
Cs2 C219 C220 C221 75(4) . . . . ?
C218 C219 C220 Cs2 -69(6) . . . . ?
C219 C220 C221 C222 0(7) . . . . ?
Cs2 C220 C221 C222 69(3) . . . . ?
C219 C220 C221 Cs2 -70(5) . . . . ?
C220 C221 C222 C223 2(5) . . . . ?
Cs2 C221 C222 C223 68(3) . . . . ?
C220 C221 C222 Cs2 -66(4) . . . . ?
C221 C222 C223 C218 -8(5) . . . . ?
Cs2 C222 C223 C218 60(3) . . . . ?
C221 C222 C223 Cs2 -68(3) . . . . ?
C219 C218 C223 C222 13(6) . . . . ?
C224 C218 C223 C222 162(4) . . . . ?
Cs2 C218 C223 C222 -67(3) . . . . ?
C219 C218 C223 Cs2 80(4) . . . . ?
C224 C218 C223 Cs2 -131(4) . . . . ?

_refine_diff_density_max         2.051
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.062

####################################################################### 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mm35
_database_code_depnum_ccdc_archive 'CCDC 2206687'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C248 H320 N4 Rb4'
_chemical_formula_sum            'C248 H320 N4 Rb4'
_chemical_formula_weight         3698.94

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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   23.0431(8)
_cell_length_b                   24.7881(7)
_cell_length_c                   19.6945(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.985(3)
_cell_angle_gamma                90
_cell_volume                     11043.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    28284
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      28.77

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             3968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.933
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.8572
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 207 frames, detector distance = 100 mm
;
_diffrn_reflns_number            41090
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.494
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             20397
_reflns_number_gt                13228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_max     0.881
_reflns_Friedel_fraction_full    0.886

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+6.3129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.012(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20397
_refine_ls_number_parameters     1562
_refine_ls_number_restraints     1748
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.59352(4) 0.52338(3) 0.25986(4) 0.0730(2) Uani 1 1 d . . . . .
Rb2 Rb 0.09383(4) 0.49825(5) 0.51069(4) 0.0684(2) Uani 1 1 d . . . . .
N1 N 0.5565(2) 0.49745(19) 0.3837(2) 0.0405(11) Uani 1 1 d . . . . .
N2 N 0.0570(2) 0.51780(19) 0.6372(2) 0.0415(11) Uani 1 1 d . . . . .
C1 C 0.5223(2) 0.4523(2) 0.3914(3) 0.0420(13) Uani 1 1 d . . . . .
C2 C 0.5331(3) 0.3987(2) 0.3745(3) 0.0457(14) Uani 1 1 d . . . . .
C3 C 0.4909(3) 0.3603(3) 0.3861(3) 0.0501(14) Uani 1 1 d . . . . .
H3 H 0.497252 0.323757 0.374645 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4404(3) 0.3720(2) 0.4131(3) 0.0507(15) Uani 1 1 d . . . . .
C5 C 0.4302(3) 0.4258(2) 0.4279(3) 0.0489(14) Uani 1 1 d . . . . .
H5 H 0.396012 0.435382 0.445441 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4702(2) 0.4654(2) 0.4168(3) 0.0421(13) Uani 1 1 d . . . . .
C7 C 0.4711(2) 0.5229(2) 0.4246(3) 0.0410(13) Uani 1 1 d . . . . .
C8 C 0.4314(2) 0.5609(2) 0.4416(3) 0.0444(13) Uani 1 1 d . . . . .
H8 H 0.396204 0.548902 0.455353 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4423(2) 0.6155(2) 0.4387(3) 0.0436(13) Uani 1 1 d . . . . .
C10 C 0.4962(3) 0.6313(2) 0.4196(3) 0.0452(13) Uani 1 1 d . . . . .
H10 H 0.504430 0.668772 0.417941 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5375(2) 0.5954(2) 0.4034(3) 0.0428(13) Uani 1 1 d . . . . .
C12 C 0.5249(2) 0.5396(2) 0.4045(3) 0.0401(13) Uani 1 1 d . . . . .
C13 C 0.5845(3) 0.3808(2) 0.3457(3) 0.0473(14) Uani 1 1 d . . . . .
C14 C 0.6416(3) 0.3995(2) 0.3752(3) 0.0457(13) Uani 1 1 d . . . . .
H14 H 0.646151 0.426323 0.410225 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6912(3) 0.3791(3) 0.3536(3) 0.0538(15) Uani 1 1 d . . . . .
C16 C 0.6829(3) 0.3406(2) 0.3005(3) 0.0555(16) Uani 1 1 d . . . . .
H16 H 0.716773 0.326737 0.285457 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6274(3) 0.3217(3) 0.2688(3) 0.0535(15) Uani 1 1 d . . . . .
C18 C 0.5790(3) 0.3423(2) 0.2940(3) 0.0501(14) Uani 1 1 d . . . . .
H18 H 0.540643 0.329262 0.274679 0.060 Uiso 1 1 calc R U . . .
C19 C 0.7542(3) 0.3967(3) 0.3870(4) 0.0601(17) Uani 1 1 d . . . . .
C20 C 0.7551(3) 0.4287(4) 0.4532(4) 0.088(3) Uani 1 1 d . . . . .
H20A H 0.795479 0.440924 0.471563 0.132 Uiso 1 1 calc R U . . .
H20B H 0.741375 0.405774 0.487496 0.132 Uiso 1 1 calc R U . . .
H20C H 0.728961 0.460095 0.443194 0.132 Uiso 1 1 calc R U . . .
C21 C 0.7796(3) 0.4311(3) 0.3358(5) 0.082(2) Uani 1 1 d . . . . .
H21A H 0.781873 0.409721 0.294575 0.122 Uiso 1 1 calc R U . . .
H21B H 0.819256 0.443424 0.357313 0.122 Uiso 1 1 calc R U . . .
H21C H 0.753985 0.462466 0.322558 0.122 Uiso 1 1 calc R U . . .
C22 C 0.7947(3) 0.3474(4) 0.4060(5) 0.086(2) Uani 1 1 d . . . . .
H22A H 0.795581 0.326022 0.364304 0.129 Uiso 1 1 calc R U . . .
H22B H 0.779581 0.325145 0.439881 0.129 Uiso 1 1 calc R U . . .
H22C H 0.834814 0.359617 0.425818 0.129 Uiso 1 1 calc R U . . .
C23 C 0.6209(3) 0.2770(3) 0.2143(4) 0.0650(19) Uani 1 1 d . . . . .
C24 C 0.6683(4) 0.2820(4) 0.1696(5) 0.098(3) Uani 1 1 d . . . . .
H24A H 0.662301 0.253806 0.134072 0.147 Uiso 1 1 calc R U . . .
H24B H 0.707542 0.277880 0.198790 0.147 Uiso 1 1 calc R U . . .
H24C H 0.665362 0.317524 0.147362 0.147 Uiso 1 1 calc R U . . .
C25 C 0.6299(6) 0.2223(3) 0.2510(5) 0.115(4) Uani 1 1 d . . . . .
H25A H 0.596525 0.214919 0.273907 0.172 Uiso 1 1 calc R U . . .
H25B H 0.666637 0.222925 0.285501 0.172 Uiso 1 1 calc R U . . .
H25C H 0.632266 0.193897 0.216932 0.172 Uiso 1 1 calc R U . . .
C26 C 0.5610(4) 0.2763(4) 0.1680(4) 0.093(3) Uani 1 1 d . . . . .
H26A H 0.554482 0.310564 0.142828 0.139 Uiso 1 1 calc R U . . .
H26B H 0.530536 0.271507 0.196053 0.139 Uiso 1 1 calc R U . . .
H26C H 0.559013 0.246521 0.134994 0.139 Uiso 1 1 calc R U . . .
C27 C 0.3994(13) 0.3257(11) 0.4299(13) 0.0653(17) Uani 0.28(2) 1 d D U P A 1
C28 C 0.4336(14) 0.2761(14) 0.461(2) 0.080(6) Uani 0.28(2) 1 d D U P A 1
H28A H 0.405844 0.248810 0.471158 0.120 Uiso 0.28(2) 1 calc R U P A 1
H28B H 0.460847 0.286230 0.503260 0.120 Uiso 0.28(2) 1 calc R U P A 1
H28C H 0.456052 0.261449 0.427359 0.120 Uiso 0.28(2) 1 calc R U P A 1
C29 C 0.3619(18) 0.3094(17) 0.3599(14) 0.082(6) Uani 0.28(2) 1 d D U P A 1
H29A H 0.339799 0.340833 0.338538 0.124 Uiso 0.28(2) 1 calc R U P A 1
H29B H 0.334073 0.280945 0.366891 0.124 Uiso 0.28(2) 1 calc R U P A 1
H29C H 0.387748 0.296039 0.329449 0.124 Uiso 0.28(2) 1 calc R U P A 1
C30 C 0.3603(18) 0.3439(14) 0.481(2) 0.076(6) Uani 0.28(2) 1 d D U P A 1
H30A H 0.333029 0.372050 0.459197 0.113 Uiso 0.28(2) 1 calc R U P A 1
H30B H 0.385213 0.358140 0.522830 0.113 Uiso 0.28(2) 1 calc R U P A 1
H30C H 0.337554 0.313016 0.492690 0.113 Uiso 0.28(2) 1 calc R U P A 1
C27B C 0.4001(6) 0.3257(5) 0.4276(6) 0.0653(17) Uani 0.72(2) 1 d D U P A 2
C28B C 0.4324(6) 0.2941(6) 0.4896(8) 0.082(3) Uani 0.72(2) 1 d D U P A 2
H28D H 0.409174 0.262250 0.496760 0.122 Uiso 0.72(2) 1 calc R U P A 2
H28E H 0.437793 0.317032 0.530855 0.122 Uiso 0.72(2) 1 calc R U P A 2
H28F H 0.471148 0.282750 0.481079 0.122 Uiso 0.72(2) 1 calc R U P A 2
C29B C 0.3855(8) 0.2876(7) 0.3650(7) 0.083(4) Uani 0.72(2) 1 d D U P A 2
H29D H 0.369275 0.308588 0.323505 0.125 Uiso 0.72(2) 1 calc R U P A 2
H29E H 0.356354 0.260871 0.373308 0.125 Uiso 0.72(2) 1 calc R U P A 2
H29F H 0.421595 0.269180 0.358221 0.125 Uiso 0.72(2) 1 calc R U P A 2
C30B C 0.3419(6) 0.3468(5) 0.4448(11) 0.086(4) Uani 0.72(2) 1 d D U P A 2
H30D H 0.319054 0.365076 0.404204 0.129 Uiso 0.72(2) 1 calc R U P A 2
H30E H 0.350631 0.372392 0.483373 0.129 Uiso 0.72(2) 1 calc R U P A 2
H30F H 0.318971 0.316562 0.457799 0.129 Uiso 0.72(2) 1 calc R U P A 2
C31 C 0.3987(5) 0.6580(4) 0.4564(6) 0.0548(17) Uani 0.849(9) 1 d D U P B 1
C32 C 0.3407(4) 0.6337(4) 0.4655(6) 0.079(3) Uani 0.849(9) 1 d D U P B 1
H32A H 0.321818 0.616080 0.422401 0.119 Uiso 0.849(9) 1 calc R U P B 1
H32B H 0.314792 0.662253 0.477051 0.119 Uiso 0.849(9) 1 calc R U P B 1
H32C H 0.347830 0.607089 0.502914 0.119 Uiso 0.849(9) 1 calc R U P B 1
C33 C 0.3875(5) 0.7002(4) 0.3984(5) 0.084(3) Uani 0.849(9) 1 d D U P B 1
H33A H 0.425310 0.715536 0.391952 0.126 Uiso 0.849(9) 1 calc R U P B 1
H33B H 0.362282 0.728912 0.410741 0.126 Uiso 0.849(9) 1 calc R U P B 1
H33C H 0.367875 0.682961 0.355273 0.126 Uiso 0.849(9) 1 calc R U P B 1
C34 C 0.4267(4) 0.6870(4) 0.5214(5) 0.081(3) Uani 0.849(9) 1 d D U P B 1
H34A H 0.462958 0.704921 0.514271 0.122 Uiso 0.849(9) 1 calc R U P B 1
H34B H 0.436350 0.660927 0.559356 0.122 Uiso 0.849(9) 1 calc R U P B 1
H34C H 0.399092 0.713924 0.533099 0.122 Uiso 0.849(9) 1 calc R U P B 1
C31B C 0.401(2) 0.6641(16) 0.449(2) 0.0548(17) Uani 0.151(9) 1 d D U P B 2
C32B C 0.4249(19) 0.7209(15) 0.456(2) 0.067(6) Uani 0.151(9) 1 d D U P B 2
H32D H 0.437069 0.731346 0.412323 0.100 Uiso 0.151(9) 1 calc R U P B 2
H32E H 0.459002 0.722611 0.493681 0.100 Uiso 0.151(9) 1 calc R U P B 2
H32F H 0.394123 0.745649 0.464761 0.100 Uiso 0.151(9) 1 calc R U P B 2
C33B C 0.376(2) 0.6496(18) 0.513(2) 0.074(6) Uani 0.151(9) 1 d D U P B 2
H33D H 0.407829 0.652046 0.554386 0.111 Uiso 0.151(9) 1 calc R U P B 2
H33E H 0.360579 0.612755 0.509038 0.111 Uiso 0.151(9) 1 calc R U P B 2
H33F H 0.344441 0.674781 0.518271 0.111 Uiso 0.151(9) 1 calc R U P B 2
C34B C 0.351(2) 0.661(2) 0.388(2) 0.078(6) Uani 0.151(9) 1 d D U P B 2
H34D H 0.340793 0.697436 0.369862 0.116 Uiso 0.151(9) 1 calc R U P B 2
H34E H 0.316263 0.644677 0.401804 0.116 Uiso 0.151(9) 1 calc R U P B 2
H34F H 0.362833 0.638957 0.351442 0.116 Uiso 0.151(9) 1 calc R U P B 2
C35 C 0.5930(3) 0.6161(2) 0.3842(3) 0.0468(14) Uani 1 1 d . . . . .
C36 C 0.5913(3) 0.6499(3) 0.3280(3) 0.0522(15) Uani 1 1 d . . . . .
H36 H 0.554007 0.660210 0.301689 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6430(3) 0.6693(3) 0.3085(3) 0.0570(17) Uani 1 1 d . . . . .
C38 C 0.6962(3) 0.6544(3) 0.3503(4) 0.0630(19) Uani 1 1 d . . . . .
H38 H 0.731857 0.666866 0.338052 0.076 Uiso 1 1 calc R U . . .
C39 C 0.7003(3) 0.6224(2) 0.4087(4) 0.0551(16) Uani 1 1 d . . . . .
C40 C 0.6479(3) 0.6017(3) 0.4244(3) 0.0511(15) Uani 1 1 d . . . . .
H40 H 0.649457 0.577741 0.462358 0.061 Uiso 1 1 calc R U . . .
C41 C 0.6377(5) 0.7067(5) 0.2431(5) 0.069(2) Uani 0.755(9) 1 d D U P C 1
C42 C 0.5896(6) 0.6910(5) 0.1842(5) 0.088(3) Uani 0.755(9) 1 d D U P C 1
H42A H 0.587782 0.717084 0.146507 0.132 Uiso 0.755(9) 1 calc R U P C 1
H42B H 0.551655 0.690481 0.199771 0.132 Uiso 0.755(9) 1 calc R U P C 1
H42C H 0.597841 0.654984 0.167729 0.132 Uiso 0.755(9) 1 calc R U P C 1
C43 C 0.6243(6) 0.7648(5) 0.2639(6) 0.095(3) Uani 0.755(9) 1 d D U P C 1
H43A H 0.623964 0.789022 0.224438 0.143 Uiso 0.755(9) 1 calc R U P C 1
H43B H 0.654935 0.776547 0.302694 0.143 Uiso 0.755(9) 1 calc R U P C 1
H43C H 0.585678 0.765795 0.277664 0.143 Uiso 0.755(9) 1 calc R U P C 1
C44 C 0.6959(5) 0.7088(5) 0.2164(6) 0.089(3) Uani 0.755(9) 1 d D U P C 1
H44A H 0.706071 0.672406 0.202978 0.133 Uiso 0.755(9) 1 calc R U P C 1
H44B H 0.727380 0.722415 0.252919 0.133 Uiso 0.755(9) 1 calc R U P C 1
H44C H 0.691392 0.732726 0.176151 0.133 Uiso 0.755(9) 1 calc R U P C 1
C41B C 0.6526(12) 0.7015(11) 0.2549(15) 0.069(2) Uani 0.245(9) 1 d D U P C 2
C42B C 0.6719(16) 0.6671(14) 0.2009(17) 0.094(6) Uani 0.245(9) 1 d D U P C 2
H42D H 0.640794 0.640910 0.183331 0.141 Uiso 0.245(9) 1 calc R U P C 2
H42E H 0.708243 0.647886 0.221259 0.141 Uiso 0.245(9) 1 calc R U P C 2
H42F H 0.679293 0.689899 0.162835 0.141 Uiso 0.245(9) 1 calc R U P C 2
C43B C 0.5931(12) 0.7285(14) 0.2256(17) 0.085(5) Uani 0.245(9) 1 d D U P C 2
H43D H 0.578758 0.747531 0.262756 0.127 Uiso 0.245(9) 1 calc R U P C 2
H43E H 0.564361 0.700930 0.205795 0.127 Uiso 0.245(9) 1 calc R U P C 2
H43F H 0.598308 0.754302 0.189488 0.127 Uiso 0.245(9) 1 calc R U P C 2
C44B C 0.6978(14) 0.7475(13) 0.2733(16) 0.092(6) Uani 0.245(9) 1 d D U P C 2
H44D H 0.735808 0.732506 0.296293 0.138 Uiso 0.245(9) 1 calc R U P C 2
H44E H 0.683481 0.773035 0.304338 0.138 Uiso 0.245(9) 1 calc R U P C 2
H44F H 0.702740 0.766179 0.230920 0.138 Uiso 0.245(9) 1 calc R U P C 2
C45 C 0.7606(4) 0.6097(4) 0.4516(6) 0.076(2) Uani 0.917(18) 1 d D U P D 1
C46 C 0.7957(5) 0.6623(4) 0.4700(8) 0.100(4) Uani 0.917(18) 1 d D U P D 1
H46A H 0.833349 0.654099 0.500832 0.149 Uiso 0.917(18) 1 calc R U P D 1
H46B H 0.772755 0.687086 0.493262 0.149 Uiso 0.917(18) 1 calc R U P D 1
H46C H 0.803481 0.679152 0.427602 0.149 Uiso 0.917(18) 1 calc R U P D 1
C47 C 0.7952(4) 0.5745(5) 0.4090(6) 0.094(3) Uani 0.917(18) 1 d D U P D 1
H47A H 0.772747 0.541502 0.394472 0.141 Uiso 0.917(18) 1 calc R U P D 1
H47B H 0.833583 0.564910 0.437230 0.141 Uiso 0.917(18) 1 calc R U P D 1
H47C H 0.801345 0.594482 0.368023 0.141 Uiso 0.917(18) 1 calc R U P D 1
C48 C 0.7563(5) 0.5807(5) 0.5184(6) 0.090(3) Uani 0.917(18) 1 d D U P D 1
H48A H 0.733334 0.547515 0.507689 0.135 Uiso 0.917(18) 1 calc R U P D 1
H48B H 0.736787 0.604183 0.547190 0.135 Uiso 0.917(18) 1 calc R U P D 1
H48C H 0.796132 0.571762 0.543346 0.135 Uiso 0.917(18) 1 calc R U P D 1
C45B C 0.759(3) 0.614(3) 0.464(4) 0.076(2) Uani 0.083(18) 1 d D U P D 2
C46B C 0.774(5) 0.665(3) 0.508(6) 0.085(7) Uani 0.083(18) 1 d D U P D 2
H46D H 0.768126 0.697024 0.477758 0.127 Uiso 0.083(18) 1 calc R U P D 2
H46E H 0.748591 0.667554 0.542131 0.127 Uiso 0.083(18) 1 calc R U P D 2
H46F H 0.815615 0.663668 0.531532 0.127 Uiso 0.083(18) 1 calc R U P D 2
C47B C 0.801(4) 0.611(5) 0.412(5) 0.085(6) Uani 0.083(18) 1 d D U P D 2
H47D H 0.794479 0.642421 0.381211 0.128 Uiso 0.083(18) 1 calc R U P D 2
H47E H 0.841703 0.610143 0.436576 0.128 Uiso 0.083(18) 1 calc R U P D 2
H47F H 0.792297 0.577939 0.383852 0.128 Uiso 0.083(18) 1 calc R U P D 2
C48B C 0.768(7) 0.565(3) 0.511(7) 0.084(7) Uani 0.083(18) 1 d D U P D 2
H48D H 0.741884 0.566809 0.544163 0.126 Uiso 0.083(18) 1 calc R U P D 2
H48E H 0.760153 0.532032 0.483070 0.126 Uiso 0.083(18) 1 calc R U P D 2
H48F H 0.809559 0.564236 0.535794 0.126 Uiso 0.083(18) 1 calc R U P D 2
C49 C 0.4506(4) 0.4885(4) 0.1855(5) 0.081(2) Uani 1 1 d . . . . .
C50 C 0.4435(4) 0.5186(5) 0.2416(4) 0.089(3) Uani 1 1 d . . . . .
H50 H 0.436798 0.501466 0.282500 0.107 Uiso 1 1 calc R U . . .
C51 C 0.4464(4) 0.5742(5) 0.2380(5) 0.098(3) Uani 1 1 d . . . . .
H51 H 0.440772 0.595137 0.276685 0.117 Uiso 1 1 calc R U . . .
C52 C 0.4569(4) 0.5995(4) 0.1809(7) 0.101(3) Uani 1 1 d . . . . .
H52 H 0.459081 0.637769 0.179037 0.121 Uiso 1 1 calc R U . . .
C53 C 0.4645(4) 0.5680(6) 0.1247(5) 0.103(3) Uani 1 1 d . . . . .
H53 H 0.472423 0.584929 0.084150 0.123 Uiso 1 1 calc R U . . .
C54 C 0.4608(4) 0.5133(5) 0.1274(4) 0.085(3) Uani 1 1 d . . . . .
H54 H 0.465437 0.492315 0.088372 0.102 Uiso 1 1 calc R U . . .
C55 C 0.4491(5) 0.4302(5) 0.1913(7) 0.128(4) Uani 1 1 d . . . . .
H55A H 0.419191 0.415564 0.153693 0.192 Uiso 1 1 calc R U . . .
H55B H 0.439071 0.420338 0.235877 0.192 Uiso 1 1 calc R U . . .
H55C H 0.487913 0.415389 0.188312 0.192 Uiso 1 1 calc R U . . .
C56 C 0.6199(5) 0.4642(4) 0.1053(6) 0.081(2) Uani 0.756(10) 1 d D U P E 1
C57 C 0.6724(5) 0.4646(5) 0.1539(5) 0.076(3) Uani 0.756(10) 1 d D U P E 1
H57 H 0.691641 0.429203 0.168249 0.091 Uiso 0.756(10) 1 calc R U P E 1
C58 C 0.7072(6) 0.5105(5) 0.1630(7) 0.091(3) Uani 0.756(10) 1 d D U P E 1
H58 H 0.749139 0.507557 0.188070 0.109 Uiso 0.756(10) 1 calc R U P E 1
C59 C 0.6891(5) 0.5572(5) 0.1267(6) 0.095(3) Uani 0.756(10) 1 d D U P E 1
H59 H 0.711522 0.589458 0.135496 0.114 Uiso 0.756(10) 1 calc R U P E 1
C60 C 0.6381(5) 0.5558(5) 0.0777(6) 0.086(3) Uani 0.756(10) 1 d D U P E 1
H60 H 0.626481 0.587214 0.050993 0.103 Uiso 0.756(10) 1 calc R U P E 1
C61 C 0.6030(5) 0.5101(4) 0.0660(5) 0.071(2) Uani 0.756(10) 1 d D U P E 1
H61 H 0.567916 0.510151 0.031556 0.085 Uiso 0.756(10) 1 calc R U P E 1
C62 C 0.5818(6) 0.4156(5) 0.0922(6) 0.099(4) Uani 0.756(10) 1 d D U P E 1
H62A H 0.542155 0.426109 0.068312 0.149 Uiso 0.756(10) 1 calc R U P E 1
H62B H 0.579198 0.398379 0.136357 0.149 Uiso 0.756(10) 1 calc R U P E 1
H62C H 0.598899 0.390169 0.063393 0.149 Uiso 0.756(10) 1 calc R U P E 1
C56B C 0.6322(12) 0.5227(10) 0.0868(14) 0.087(5) Uani 0.244(10) 1 d DG U P E 2
C57B C 0.6017(10) 0.4744(11) 0.0882(13) 0.085(5) Uani 0.244(10) 1 d DG U P E 2
H57B H 0.564817 0.469199 0.057910 0.102 Uiso 0.244(10) 1 calc R U P E 2
C58B C 0.6253(11) 0.4338(9) 0.1339(13) 0.081(2) Uani 0.244(10) 1 d DG U P E 2
H58B H 0.604459 0.400805 0.134817 0.097 Uiso 0.244(10) 1 calc R U P E 2
C59B C 0.6793(12) 0.4414(10) 0.1782(13) 0.086(5) Uani 0.244(10) 1 d DG U P E 2
H59B H 0.695360 0.413677 0.209428 0.103 Uiso 0.244(10) 1 calc R U P E 2
C60B C 0.7097(11) 0.4897(11) 0.1768(15) 0.089(5) Uani 0.244(10) 1 d DG U P E 2
H60B H 0.746620 0.494944 0.207133 0.107 Uiso 0.244(10) 1 calc R U P E 2
C61B C 0.6862(13) 0.5303(10) 0.1312(16) 0.090(5) Uani 0.244(10) 1 d DG U P E 2
H61B H 0.706978 0.563339 0.130227 0.108 Uiso 0.244(10) 1 calc R U P E 2
C62B C 0.6057(17) 0.5707(12) 0.0468(19) 0.099(8) Uani 0.244(10) 1 d D U P E 2
H62D H 0.588120 0.559643 -0.000433 0.148 Uiso 0.244(10) 1 calc R U P E 2
H62E H 0.636587 0.597603 0.045317 0.148 Uiso 0.244(10) 1 calc R U P E 2
H62F H 0.575099 0.586255 0.069171 0.148 Uiso 0.244(10) 1 calc R U P E 2
C63 C 0.0238(3) 0.4748(2) 0.6527(3) 0.0438(13) Uani 1 1 d . . . . .
C64 C 0.0339(2) 0.4198(3) 0.6454(3) 0.0443(14) Uani 1 1 d . . . . .
C65 C -0.0085(3) 0.3831(3) 0.6593(3) 0.0510(15) Uani 1 1 d . . . . .
H65 H -0.002004 0.345699 0.653393 0.061 Uiso 1 1 calc R U . . .
C66 C -0.0606(3) 0.3993(3) 0.6815(3) 0.0539(16) Uani 1 1 d . . . . .
C67 C -0.0701(3) 0.4537(3) 0.6895(3) 0.0519(15) Uani 1 1 d . . . . .
H67 H -0.104966 0.465362 0.704117 0.062 Uiso 1 1 calc R U . . .
C68 C -0.0288(3) 0.4921(3) 0.6761(3) 0.0475(14) Uani 1 1 d . . . . .
C69 C -0.0277(3) 0.5494(2) 0.6744(3) 0.0457(14) Uani 1 1 d . . . . .
C70 C -0.0662(3) 0.5887(3) 0.6895(3) 0.0533(16) Uani 1 1 d . . . . .
H70 H -0.100869 0.578596 0.705945 0.064 Uiso 1 1 calc R U . . .
C71 C -0.0541(3) 0.6429(3) 0.6806(3) 0.0559(16) Uani 1 1 d . . . . .
C72 C -0.0025(3) 0.6552(3) 0.6550(3) 0.0580(16) Uani 1 1 d . . . . .
H72 H 0.005384 0.692083 0.647456 0.070 Uiso 1 1 calc R U . . .
C73 C 0.0376(3) 0.6172(2) 0.6400(3) 0.0495(15) Uani 1 1 d . . . . .
C74 C 0.0253(2) 0.5627(2) 0.6507(3) 0.0451(14) Uani 1 1 d . . . . .
C75 C 0.0866(3) 0.3989(2) 0.6200(3) 0.0446(13) Uani 1 1 d . . . . .
C76 C 0.1440(2) 0.4111(2) 0.6550(3) 0.0448(13) Uani 1 1 d . . . . .
H76 H 0.149275 0.434568 0.693810 0.054 Uiso 1 1 calc R U . . .
C77 C 0.1933(3) 0.3893(2) 0.6336(3) 0.0475(14) Uani 1 1 d . . . . .
C78 C 0.1836(3) 0.3571(2) 0.5741(3) 0.0536(15) Uani 1 1 d . . . . .
H78 H 0.216988 0.343197 0.558021 0.064 Uiso 1 1 calc R U . . .
C79 C 0.1282(3) 0.3446(3) 0.5379(3) 0.0530(15) Uani 1 1 d . . . . .
C80 C 0.0792(3) 0.3653(3) 0.5618(3) 0.0522(15) Uani 1 1 d . . . . .
H80 H 0.040449 0.356499 0.538251 0.063 Uiso 1 1 calc R U . . .
C81 C 0.2567(3) 0.3990(3) 0.6727(3) 0.0547(15) Uani 1 1 d . . . . .
C82 C 0.2591(3) 0.4359(4) 0.7349(4) 0.078(2) Uani 1 1 d . . . . .
H82A H 0.300468 0.442669 0.756256 0.118 Uiso 1 1 calc R U . . .
H82B H 0.238856 0.418615 0.768562 0.118 Uiso 1 1 calc R U . . .
H82C H 0.239634 0.470156 0.719810 0.118 Uiso 1 1 calc R U . . .
C83 C 0.2929(3) 0.4246(3) 0.6233(4) 0.077(2) Uani 1 1 d . . . . .
H83A H 0.298144 0.398392 0.587724 0.115 Uiso 1 1 calc R U . . .
H83B H 0.331718 0.435487 0.649393 0.115 Uiso 1 1 calc R U . . .
H83C H 0.272064 0.456407 0.601239 0.115 Uiso 1 1 calc R U . . .
C84 C 0.2850(4) 0.3454(3) 0.6970(5) 0.086(3) Uani 1 1 d . . . . .
H84A H 0.281190 0.320529 0.657667 0.130 Uiso 1 1 calc R U . . .
H84B H 0.265131 0.330034 0.732313 0.130 Uiso 1 1 calc R U . . .
H84C H 0.326930 0.350971 0.716596 0.130 Uiso 1 1 calc R U . . .
C85 C 0.1173(7) 0.3127(6) 0.4708(9) 0.076(3) Uani 0.64(2) 1 d D U P F 1
C86 C 0.1682(8) 0.2744(8) 0.4683(11) 0.090(4) Uani 0.64(2) 1 d D U P F 1
H86A H 0.171349 0.248230 0.506137 0.136 Uiso 0.64(2) 1 calc R U P F 1
H86B H 0.205106 0.294911 0.473074 0.136 Uiso 0.64(2) 1 calc R U P F 1
H86C H 0.161076 0.255197 0.423929 0.136 Uiso 0.64(2) 1 calc R U P F 1
C87 C 0.0609(8) 0.2814(8) 0.4572(10) 0.090(4) Uani 0.64(2) 1 d D U P F 1
H87A H 0.058306 0.260795 0.414299 0.134 Uiso 0.64(2) 1 calc R U P F 1
H87B H 0.027366 0.306344 0.452714 0.134 Uiso 0.64(2) 1 calc R U P F 1
H87C H 0.059976 0.256587 0.495733 0.134 Uiso 0.64(2) 1 calc R U P F 1
C88 C 0.1133(11) 0.3546(6) 0.4110(8) 0.096(4) Uani 0.64(2) 1 d D U P F 1
H88A H 0.151946 0.371840 0.413284 0.144 Uiso 0.64(2) 1 calc R U P F 1
H88B H 0.083781 0.382068 0.415611 0.144 Uiso 0.64(2) 1 calc R U P F 1
H88C H 0.101846 0.336172 0.366390 0.144 Uiso 0.64(2) 1 calc R U P F 1
C85B C 0.1209(10) 0.3106(9) 0.4710(12) 0.067(4) Uani 0.36(2) 1 d D U P F 2
C86B C 0.1795(10) 0.2935(13) 0.4528(18) 0.081(5) Uani 0.36(2) 1 d D U P F 2
H86D H 0.194513 0.322490 0.427063 0.122 Uiso 0.36(2) 1 calc R U P F 2
H86E H 0.173543 0.260847 0.424158 0.122 Uiso 0.36(2) 1 calc R U P F 2
H86F H 0.208102 0.286014 0.495296 0.122 Uiso 0.36(2) 1 calc R U P F 2
C87B C 0.0869(16) 0.2610(11) 0.4813(15) 0.090(5) Uani 0.36(2) 1 d D U P F 2
H87D H 0.071126 0.244535 0.436289 0.134 Uiso 0.36(2) 1 calc R U P F 2
H87E H 0.054116 0.270501 0.504281 0.134 Uiso 0.36(2) 1 calc R U P F 2
H87F H 0.113041 0.235256 0.510044 0.134 Uiso 0.36(2) 1 calc R U P F 2
C88B C 0.0843(13) 0.3418(11) 0.4083(13) 0.076(3) Uani 0.36(2) 1 d D U P F 2
H88D H 0.087746 0.323360 0.365267 0.114 Uiso 0.36(2) 1 calc R U P F 2
H88E H 0.099603 0.378678 0.407529 0.114 Uiso 0.36(2) 1 calc R U P F 2
H88F H 0.042722 0.343040 0.412805 0.114 Uiso 0.36(2) 1 calc R U P F 2
C89 C -0.1061(8) 0.3569(7) 0.6931(8) 0.077(3) Uani 0.576(18) 1 d D U P G 1
C90 C -0.0743(7) 0.3175(8) 0.7486(11) 0.090(4) Uani 0.576(18) 1 d D U P G 1
H90A H -0.038973 0.303133 0.734110 0.135 Uiso 0.576(18) 1 calc R U P G 1
H90B H -0.100993 0.287758 0.754254 0.135 Uiso 0.576(18) 1 calc R U P G 1
H90C H -0.062788 0.336636 0.792648 0.135 Uiso 0.576(18) 1 calc R U P G 1
C91 C -0.1264(10) 0.3238(9) 0.6287(10) 0.105(5) Uani 0.576(18) 1 d D U P G 1
H91A H -0.146660 0.347155 0.591550 0.158 Uiso 0.576(18) 1 calc R U P G 1
H91B H -0.153625 0.295619 0.638282 0.158 Uiso 0.576(18) 1 calc R U P G 1
H91C H -0.092089 0.306981 0.614548 0.158 Uiso 0.576(18) 1 calc R U P G 1
C92 C -0.1575(8) 0.3822(7) 0.7211(12) 0.095(4) Uani 0.576(18) 1 d D U P G 1
H92A H -0.180401 0.405614 0.685660 0.142 Uiso 0.576(18) 1 calc R U P G 1
H92B H -0.141923 0.403658 0.762383 0.142 Uiso 0.576(18) 1 calc R U P G 1
H92C H -0.183164 0.353666 0.733189 0.142 Uiso 0.576(18) 1 calc R U P G 1
C89B C -0.1064(9) 0.3550(8) 0.6909(10) 0.070(3) Uani 0.424(18) 1 d D U P G 2
C90B C -0.0791(9) 0.2984(8) 0.7056(16) 0.090(5) Uani 0.424(18) 1 d D U P G 2
H90D H -0.063237 0.286047 0.665525 0.135 Uiso 0.424(18) 1 calc R U P G 2
H90E H -0.109575 0.273154 0.714413 0.135 Uiso 0.424(18) 1 calc R U P G 2
H90F H -0.047132 0.299942 0.746283 0.135 Uiso 0.424(18) 1 calc R U P G 2
C91B C -0.1503(11) 0.3502(11) 0.6236(10) 0.088(5) Uani 0.424(18) 1 d D U P G 2
H91D H -0.129094 0.348274 0.585055 0.132 Uiso 0.424(18) 1 calc R U P G 2
H91E H -0.176477 0.381673 0.617779 0.132 Uiso 0.424(18) 1 calc R U P G 2
H91F H -0.173910 0.317336 0.624427 0.132 Uiso 0.424(18) 1 calc R U P G 2
C92B C -0.1362(11) 0.3685(10) 0.7520(11) 0.077(3) Uani 0.424(18) 1 d D U P G 2
H92D H -0.149495 0.406131 0.748571 0.116 Uiso 0.424(18) 1 calc R U P G 2
H92E H -0.107961 0.363253 0.795440 0.116 Uiso 0.424(18) 1 calc R U P G 2
H92F H -0.170343 0.344704 0.751136 0.116 Uiso 0.424(18) 1 calc R U P G 2
C93 C -0.0920(7) 0.6890(6) 0.6983(8) 0.075(3) Uani 0.572(11) 1 d D U P H 1
C94 C -0.1492(8) 0.6701(7) 0.7182(11) 0.095(4) Uani 0.572(11) 1 d D U P H 1
H94A H -0.170940 0.701308 0.730878 0.143 Uiso 0.572(11) 1 calc R U P H 1
H94B H -0.140095 0.645394 0.757629 0.143 Uiso 0.572(11) 1 calc R U P H 1
H94C H -0.173356 0.651383 0.678893 0.143 Uiso 0.572(11) 1 calc R U P H 1
C95 C -0.1043(7) 0.7312(6) 0.6422(8) 0.081(4) Uani 0.572(11) 1 d D U P H 1
H95A H -0.066849 0.745107 0.632800 0.122 Uiso 0.572(11) 1 calc R U P H 1
H95B H -0.126993 0.760820 0.657332 0.122 Uiso 0.572(11) 1 calc R U P H 1
H95C H -0.127141 0.715029 0.600018 0.122 Uiso 0.572(11) 1 calc R U P H 1
C96 C -0.0587(7) 0.7166(8) 0.7633(8) 0.103(4) Uani 0.572(11) 1 d D U P H 1
H96A H -0.024485 0.735901 0.752361 0.154 Uiso 0.572(11) 1 calc R U P H 1
H96B H -0.045192 0.689434 0.798897 0.154 Uiso 0.572(11) 1 calc R U P H 1
H96C H -0.084952 0.742270 0.780293 0.154 Uiso 0.572(11) 1 calc R U P H 1
C93B C -0.0931(8) 0.6855(8) 0.7061(9) 0.069(3) Uani 0.428(11) 1 d D U P H 2
C94B C -0.1576(8) 0.6738(9) 0.6760(13) 0.085(5) Uani 0.428(11) 1 d D U P H 2
H94D H -0.163682 0.674290 0.625385 0.128 Uiso 0.428(11) 1 calc R U P H 2
H94E H -0.182589 0.701396 0.691649 0.128 Uiso 0.428(11) 1 calc R U P H 2
H94F H -0.168257 0.638228 0.691560 0.128 Uiso 0.428(11) 1 calc R U P H 2
C95B C -0.0766(10) 0.7427(7) 0.6934(13) 0.092(5) Uani 0.428(11) 1 d D U P H 2
H95D H -0.079029 0.748320 0.643734 0.138 Uiso 0.428(11) 1 calc R U P H 2
H95E H -0.036145 0.749712 0.717898 0.138 Uiso 0.428(11) 1 calc R U P H 2
H95F H -0.103883 0.767325 0.710413 0.138 Uiso 0.428(11) 1 calc R U P H 2
C96B C -0.0898(8) 0.6807(7) 0.7842(8) 0.075(3) Uani 0.428(11) 1 d D U P H 2
H96D H -0.116721 0.706915 0.798914 0.113 Uiso 0.428(11) 1 calc R U P H 2
H96E H -0.049277 0.687943 0.808317 0.113 Uiso 0.428(11) 1 calc R U P H 2
H96F H -0.101259 0.644164 0.795325 0.113 Uiso 0.428(11) 1 calc R U P H 2
C97 C 0.0914(3) 0.6358(2) 0.6150(3) 0.0483(15) Uani 1 1 d . . . . .
C98 C 0.0876(3) 0.6741(3) 0.5633(4) 0.0613(18) Uani 1 1 d . . . . .
H98 H 0.049809 0.687543 0.542386 0.074 Uiso 1 1 calc R U . . .
C99 C 0.1379(3) 0.6937(3) 0.5406(4) 0.0661(19) Uani 1 1 d . . . . .
C100 C 0.1919(3) 0.6753(3) 0.5760(4) 0.069(2) Uani 1 1 d . . . . .
H100 H 0.226651 0.689032 0.562863 0.082 Uiso 1 1 calc R U . . .
C101 C 0.1985(3) 0.6381(3) 0.6297(4) 0.0575(17) Uani 1 1 d . . . . .
C102 C 0.1466(3) 0.6165(2) 0.6466(3) 0.0505(15) Uani 1 1 d . . . . .
H102 H 0.149299 0.588505 0.679895 0.061 Uiso 1 1 calc R U . . .
C103 C 0.1292(6) 0.7356(4) 0.4807(6) 0.080(2) Uani 0.811(17) 1 d D U P I 1
C104 C 0.0784(5) 0.7225(5) 0.4235(6) 0.080(3) Uani 0.811(17) 1 d D U P I 1
H10A H 0.077806 0.747896 0.385240 0.120 Uiso 0.811(17) 1 calc R U P I 1
H10B H 0.041296 0.725295 0.440622 0.120 Uiso 0.811(17) 1 calc R U P I 1
H10C H 0.082909 0.685652 0.407136 0.120 Uiso 0.811(17) 1 calc R U P I 1
C105 C 0.1180(7) 0.7901(4) 0.5108(5) 0.091(4) Uani 0.811(17) 1 d D U P I 1
H10D H 0.112009 0.817277 0.474042 0.137 Uiso 0.811(17) 1 calc R U P I 1
H10E H 0.152121 0.800166 0.546360 0.137 Uiso 0.811(17) 1 calc R U P I 1
H10F H 0.082641 0.788017 0.531594 0.137 Uiso 0.811(17) 1 calc R U P I 1
C106 C 0.1859(6) 0.7379(6) 0.4471(7) 0.090(3) Uani 0.811(17) 1 d D U P I 1
H10G H 0.195360 0.701492 0.433064 0.136 Uiso 0.811(17) 1 calc R U P I 1
H10H H 0.219182 0.752071 0.480819 0.136 Uiso 0.811(17) 1 calc R U P I 1
H10I H 0.178347 0.761471 0.406423 0.136 Uiso 0.811(17) 1 calc R U P I 1
C203 C 0.1483(19) 0.7391(14) 0.495(2) 0.080(2) Uani 0.189(17) 1 d D U P I 2
C204 C 0.0902(18) 0.746(2) 0.447(3) 0.084(6) Uani 0.189(17) 1 d D U P I 2
H20D H 0.095555 0.767088 0.407123 0.127 Uiso 0.189(17) 1 calc R U P I 2
H20E H 0.062526 0.764323 0.471533 0.127 Uiso 0.189(17) 1 calc R U P I 2
H20F H 0.074293 0.710186 0.431998 0.127 Uiso 0.189(17) 1 calc R U P I 2
C205 C 0.170(2) 0.7934(15) 0.5256(19) 0.083(6) Uani 0.189(17) 1 d D U P I 2
H20G H 0.208009 0.788791 0.557125 0.125 Uiso 0.189(17) 1 calc R U P I 2
H20H H 0.141034 0.808356 0.551067 0.125 Uiso 0.189(17) 1 calc R U P I 2
H20I H 0.174746 0.818094 0.488203 0.125 Uiso 0.189(17) 1 calc R U P I 2
C206 C 0.192(2) 0.7168(19) 0.449(3) 0.077(7) Uani 0.189(17) 1 d D U P I 2
H20J H 0.178520 0.681398 0.430626 0.115 Uiso 0.189(17) 1 calc R U P I 2
H20K H 0.231856 0.713414 0.477533 0.115 Uiso 0.189(17) 1 calc R U P I 2
H20L H 0.193293 0.741844 0.410965 0.115 Uiso 0.189(17) 1 calc R U P I 2
C107 C 0.2598(3) 0.6193(3) 0.6664(4) 0.0621(18) Uani 1 1 d . . . . .
C108 C 0.3059(3) 0.6638(3) 0.6708(5) 0.079(2) Uani 1 1 d . . . . .
H10J H 0.308872 0.675447 0.624005 0.119 Uiso 1 1 calc R U . . .
H10K H 0.344357 0.650014 0.694502 0.119 Uiso 1 1 calc R U . . .
H10L H 0.294334 0.694435 0.696611 0.119 Uiso 1 1 calc R U . . .
C109 C 0.2781(4) 0.5720(4) 0.6260(6) 0.105(3) Uani 1 1 d . . . . .
H10M H 0.246957 0.544561 0.619461 0.158 Uiso 1 1 calc R U . . .
H10N H 0.314904 0.556412 0.651627 0.158 Uiso 1 1 calc R U . . .
H10O H 0.284331 0.584635 0.580718 0.158 Uiso 1 1 calc R U . . .
C110 C 0.2593(4) 0.6017(4) 0.7407(5) 0.096(3) Uani 1 1 d . . . . .
H11A H 0.235025 0.569162 0.740149 0.144 Uiso 1 1 calc R U . . .
H11B H 0.242673 0.630652 0.765006 0.144 Uiso 1 1 calc R U . . .
H11C H 0.299756 0.593998 0.764477 0.144 Uiso 1 1 calc R U . . .
C111 C 0.2044(5) 0.5039(4) 0.3990(6) 0.066(3) Uani 0.675(13) 1 d D U P J 1
C112 C 0.1619(5) 0.4799(5) 0.3486(6) 0.073(3) Uani 0.675(13) 1 d D U P J 1
H112 H 0.168321 0.443895 0.335225 0.088 Uiso 0.675(13) 1 calc R U P J 1
C113 C 0.1112(6) 0.5057(5) 0.3171(7) 0.083(3) Uani 0.675(13) 1 d D U P J 1
H113 H 0.083048 0.487890 0.282964 0.100 Uiso 0.675(13) 1 calc R U P J 1
C114 C 0.1020(6) 0.5582(5) 0.3361(7) 0.088(3) Uani 0.675(13) 1 d D U P J 1
H114 H 0.069014 0.578038 0.312288 0.106 Uiso 0.675(13) 1 calc R U P J 1
C115 C 0.1409(6) 0.5816(5) 0.3900(8) 0.092(3) Uani 0.675(13) 1 d D U P J 1
H115 H 0.138403 0.621521 0.396435 0.110 Uiso 0.675(13) 1 calc R U P J 1
C116 C 0.1934(6) 0.5557(5) 0.4193(7) 0.082(3) Uani 0.675(13) 1 d D U P J 1
H116 H 0.226955 0.577709 0.444896 0.099 Uiso 0.675(13) 1 calc R U P J 1
C117 C 0.2567(7) 0.4759(7) 0.4291(8) 0.118(5) Uani 0.675(13) 1 d D U P J 1
H11D H 0.248884 0.436993 0.427662 0.176 Uiso 0.675(13) 1 calc R U P J 1
H11E H 0.269333 0.487389 0.477253 0.176 Uiso 0.675(13) 1 calc R U P J 1
H11F H 0.287951 0.483893 0.403134 0.176 Uiso 0.675(13) 1 calc R U P J 1
C211 C 0.1367(13) 0.4807(10) 0.3382(15) 0.124(8) Uani 0.325(13) 1 d DG U P J 2
C212 C 0.1877(11) 0.4783(10) 0.3889(16) 0.127(7) Uani 0.325(13) 1 d DG U P J 2
H212 H 0.209086 0.445392 0.397174 0.153 Uiso 0.325(13) 1 calc R U P J 2
C213 C 0.2075(11) 0.5240(13) 0.4273(14) 0.125(8) Uani 0.325(13) 1 d DG U P J 2
H213 H 0.242324 0.522306 0.461924 0.150 Uiso 0.325(13) 1 calc R U P J 2
C214 C 0.1762(15) 0.5721(11) 0.4152(16) 0.126(8) Uani 0.325(13) 1 d DG U P J 2
H214 H 0.189706 0.603284 0.441457 0.152 Uiso 0.325(13) 1 calc R U P J 2
C215 C 0.1252(14) 0.5745(10) 0.3645(17) 0.124(8) Uani 0.325(13) 1 d DG U P J 2
H215 H 0.103849 0.607348 0.356240 0.149 Uiso 0.325(13) 1 calc R U P J 2
C216 C 0.1055(11) 0.5288(12) 0.3261(15) 0.123(8) Uani 0.325(13) 1 d DG U P J 2
H216 H 0.070610 0.530434 0.291489 0.147 Uiso 0.325(13) 1 calc R U P J 2
C217 C 0.1125(17) 0.4352(13) 0.299(2) 0.148(10) Uani 0.325(13) 1 d D U P J 2
H2A7 H 0.135392 0.402977 0.316262 0.222 Uiso 0.325(13) 1 calc R U P J 2
H2B7 H 0.114181 0.440866 0.250417 0.222 Uiso 0.325(13) 1 calc R U P J 2
H2C7 H 0.071337 0.430328 0.304152 0.222 Uiso 0.325(13) 1 calc R U P J 2
C118 C -0.0436(3) 0.5443(4) 0.4398(4) 0.083(2) Uani 1 1 d . . . . .
C119 C -0.0350(4) 0.5184(6) 0.3809(5) 0.103(3) Uani 1 1 d . U . . .
H119 H -0.026757 0.539270 0.343416 0.124 Uiso 1 1 calc R U . . .
C120 C -0.0378(4) 0.4635(6) 0.3746(5) 0.106(4) Uani 1 1 d . . . . .
H120 H -0.031295 0.446936 0.333272 0.127 Uiso 1 1 calc R U . . .
C121 C -0.0502(4) 0.4317(5) 0.4285(6) 0.103(3) Uani 1 1 d . . . . .
H121 H -0.052635 0.393528 0.424321 0.123 Uiso 1 1 calc R U . . .
C122 C -0.0588(3) 0.4569(5) 0.4872(4) 0.086(3) Uani 1 1 d . . . . .
H122 H -0.067075 0.436018 0.524645 0.103 Uiso 1 1 calc R U . . .
C123 C -0.0557(3) 0.5122(5) 0.4931(4) 0.080(2) Uani 1 1 d . . . . .
H123 H -0.061893 0.528734 0.534624 0.096 Uiso 1 1 calc R U . . .
C124 C -0.0393(5) 0.6030(5) 0.4460(7) 0.123(4) Uani 1 1 d . . . . .
H12A H -0.000932 0.614847 0.437002 0.185 Uiso 1 1 calc R U . . .
H12B H -0.043115 0.613778 0.492817 0.185 Uiso 1 1 calc R U . . .
H12C H -0.071038 0.619652 0.412298 0.185 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 N1 2.808(5) . ?
Rb1 C57 3.351(12) . ?
Rb1 C35 3.360(6) . ?
Rb1 C50 3.408(8) . ?
Rb1 C36 3.414(6) . ?
Rb1 C59B 3.44(3) . ?
Rb1 C49 3.451(8) . ?
Rb1 C60B 3.49(4) . ?
Rb1 C58B 3.51(3) . ?
Rb1 C56 3.533(13) . ?
Rb1 C12 3.535(5) . ?
Rb1 C58 3.537(15) . ?
Rb2 N2 2.823(5) . ?
Rb2 C75 3.296(6) . ?
Rb2 C213 3.41(3) . ?
Rb2 C118 3.406(8) . ?
Rb2 C123 3.413(7) . ?
Rb2 C214 3.44(3) . ?
Rb2 C115 3.475(17) . ?
Rb2 C116 3.480(15) . ?
Rb2 C80 3.480(6) . ?
Rb2 C63 3.532(6) . ?
Rb2 C212 3.56(3) . ?
Rb2 C119 3.564(9) . ?
N1 C12 1.380(7) . ?
N1 C1 1.394(7) . ?
N2 C63 1.379(7) . ?
N2 C74 1.384(7) . ?
C1 C2 1.405(8) . ?
C1 C6 1.423(8) . ?
C2 C3 1.410(8) . ?
C2 C13 1.474(8) . ?
C3 C4 1.401(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(9) . ?
C4 C27B 1.535(15) . ?
C4 C27 1.56(3) . ?
C5 C6 1.393(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(8) . ?
C7 C8 1.397(8) . ?
C7 C12 1.431(7) . ?
C8 C9 1.380(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(7) . ?
C9 C31 1.540(10) . ?
C9 C31B 1.57(4) . ?
C10 C11 1.385(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(8) . ?
C11 C35 1.492(7) . ?
C13 C18 1.384(8) . ?
C13 C14 1.411(8) . ?
C14 C15 1.389(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(9) . ?
C15 C19 1.537(9) . ?
C16 C17 1.395(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(8) . ?
C17 C23 1.530(9) . ?
C18 H18 0.9500 . ?
C19 C21 1.521(10) . ?
C19 C20 1.524(10) . ?
C19 C22 1.541(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.501(11) . ?
C23 C25 1.532(11) . ?
C23 C24 1.534(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.521(17) . ?
C27 C29 1.537(17) . ?
C27 C30 1.538(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27B C28B 1.520(13) . ?
C27B C30B 1.537(12) . ?
C27B C29B 1.538(13) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C34 1.502(15) . ?
C31 C32 1.508(14) . ?
C31 C33 1.534(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C34B 1.50(2) . ?
C31B C32B 1.51(2) . ?
C31B C33B 1.53(2) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C36 1.384(9) . ?
C35 C40 1.403(9) . ?
C36 C37 1.405(8) . ?
C36 H36 0.9500 . ?
C37 C41B 1.37(3) . ?
C37 C38 1.391(10) . ?
C37 C41 1.572(12) . ?
C38 C39 1.387(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(8) . ?
C39 C45 1.515(12) . ?
C39 C45B 1.58(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.496(14) . ?
C41 C44 1.533(13) . ?
C41 C43 1.543(15) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41B C42B 1.495(19) . ?
C41B C43B 1.536(19) . ?
C41B C44B 1.538(18) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C48 1.518(12) . ?
C45 C47 1.536(13) . ?
C45 C46 1.541(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45B C48B 1.518(19) . ?
C45B C47B 1.537(19) . ?
C45B C46B 1.542(19) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C54 1.359(13) . ?
C49 C50 1.368(13) . ?
C49 C55 1.450(14) . ?
C50 C51 1.383(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.350(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.362(14) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.390(10) . ?
C56 C57 1.392(10) . ?
C56 C62 1.484(15) . ?
C57 C58 1.385(11) . ?
C57 H57 1.0000 . ?
C58 C59 1.381(11) . ?
C58 H58 1.0000 . ?
C59 C60 1.372(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(10) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C56B C57B 1.3900 . ?
C56B C61B 1.3900 . ?
C56B C62B 1.491(17) . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B H61B 0.9500 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63 C64 1.395(9) . ?
C63 C68 1.442(8) . ?
C64 C65 1.400(8) . ?
C64 C75 1.493(8) . ?
C65 C66 1.412(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(9) . ?
C66 C89 1.532(19) . ?
C66 C89B 1.56(2) . ?
C67 C68 1.406(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.422(9) . ?
C69 C70 1.389(8) . ?
C69 C74 1.426(8) . ?
C70 C71 1.391(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.409(9) . ?
C71 C93 1.519(18) . ?
C71 C93B 1.53(2) . ?
C72 C73 1.390(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.405(9) . ?
C73 C97 1.492(8) . ?
C75 C80 1.399(8) . ?
C75 C76 1.402(8) . ?
C76 C77 1.394(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.400(8) . ?
C77 C81 1.535(9) . ?
C78 C79 1.375(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.400(8) . ?
C79 C85 1.519(18) . ?
C79 C85B 1.55(3) . ?
C80 H80 0.9500 . ?
C81 C84 1.517(10) . ?
C81 C82 1.521(9) . ?
C81 C83 1.535(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C87 1.493(15) . ?
C85 C86 1.518(14) . ?
C85 C88 1.561(15) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C85B C87B 1.494(16) . ?
C85B C86B 1.524(16) . ?
C85B C88B 1.560(17) . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89 C91 1.508(16) . ?
C89 C92 1.534(14) . ?
C89 C90 1.542(16) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C89B C91B 1.511(17) . ?
C89B C92B 1.533(15) . ?
C89B C90B 1.544(17) . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C91B H91D 0.9800 . ?
C91B H91E 0.9800 . ?
C91B H91F 0.9800 . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?
C93 C95 1.508(16) . ?
C93 C94 1.517(16) . ?
C93 C96 1.523(16) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C93B C95B 1.500(17) . ?
C93B C94B 1.521(16) . ?
C93B C96B 1.529(17) . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?
C97 C98 1.383(9) . ?
C97 C102 1.390(9) . ?
C98 C99 1.405(9) . ?
C98 H98 0.9500 . ?
C99 C100 1.383(10) . ?
C99 C203 1.49(4) . ?
C99 C103 1.556(12) . ?
C100 C101 1.389(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.407(8) . ?
C101 C107 1.531(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.497(15) . ?
C103 C105 1.517(14) . ?
C103 C106 1.574(14) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C203 C204 1.49(2) . ?
C203 C205 1.517(19) . ?
C203 C206 1.579(18) . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C205 H20G 0.9800 . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C206 H20J 0.9800 . ?
C206 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C107 C109 1.522(11) . ?
C107 C108 1.523(10) . ?
C107 C110 1.528(10) . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C116 1.382(11) . ?
C111 C112 1.388(11) . ?
C111 C117 1.420(16) . ?
C112 C113 1.373(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.381(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.380(12) . ?
C114 H114 0.9500 . ?
C115 C116 1.394(12) . ?
C115 H115 1.0000 . ?
C116 H116 1.0000 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C211 C217 1.417(18) . ?
C212 C213 1.3900 . ?
C212 H212 0.9500 . ?
C213 C214 1.3900 . ?
C213 H213 0.9500 . ?
C214 C215 1.3900 . ?
C214 H214 0.9500 . ?
C215 C216 1.3900 . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 H2A7 0.9800 . ?
C217 H2B7 0.9800 . ?
C217 H2C7 0.9800 . ?
C118 C119 1.374(14) . ?
C118 C123 1.387(12) . ?
C118 C124 1.460(14) . ?
C119 C120 1.366(16) . ?
C119 H119 0.9500 . ?
C120 C121 1.394(15) . ?
C120 H120 0.9500 . ?
C121 C122 1.361(13) . ?
C121 H121 0.9500 . ?
C122 C123 1.376(13) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rb1 C57 137.1(2) . . ?
N1 Rb1 C35 58.63(13) . . ?
C57 Rb1 C35 146.0(2) . . ?
N1 Rb1 C50 67.30(18) . . ?
C57 Rb1 C50 125.3(2) . . ?
C35 Rb1 C50 87.5(2) . . ?
N1 Rb1 C36 80.75(14) . . ?
C57 Rb1 C36 134.0(2) . . ?
C35 Rb1 C36 23.56(15) . . ?
C50 Rb1 C36 89.0(2) . . ?
N1 Rb1 C59B 124.6(3) . . ?
C35 Rb1 C59B 145.8(5) . . ?
C50 Rb1 C59B 126.3(5) . . ?
C36 Rb1 C59B 141.2(5) . . ?
N1 Rb1 C49 83.6(2) . . ?
C57 Rb1 C49 102.3(2) . . ?
C35 Rb1 C49 110.20(19) . . ?
C50 Rb1 C49 23.0(2) . . ?
C36 Rb1 C49 108.21(19) . . ?
C59B Rb1 C49 103.9(5) . . ?
N1 Rb1 C60B 137.6(4) . . ?
C35 Rb1 C60B 127.9(4) . . ?
C50 Rb1 C60B 142.6(4) . . ?
C36 Rb1 C60B 118.2(4) . . ?
C59B Rb1 C60B 23.1(2) . . ?
C49 Rb1 C60B 119.8(4) . . ?
N1 Rb1 C58B 127.5(4) . . ?
C35 Rb1 C58B 168.0(4) . . ?
C50 Rb1 C58B 104.3(5) . . ?
C36 Rb1 C58B 151.6(4) . . ?
C59B Rb1 C58B 23.05(16) . . ?
C49 Rb1 C58B 81.5(4) . . ?
C60B Rb1 C58B 40.2(2) . . ?
N1 Rb1 C56 141.60(19) . . ?
C57 Rb1 C56 23.13(19) . . ?
C35 Rb1 C56 159.51(19) . . ?
C50 Rb1 C56 103.4(2) . . ?
C36 Rb1 C56 137.50(19) . . ?
C49 Rb1 C56 80.6(2) . . ?
N1 Rb1 C12 21.46(13) . . ?
C57 Rb1 C12 158.5(2) . . ?
C35 Rb1 C12 43.16(13) . . ?
C50 Rb1 C12 59.24(18) . . ?
C36 Rb1 C12 62.38(13) . . ?
C59B Rb1 C12 146.0(3) . . ?
C49 Rb1 C12 80.38(19) . . ?
C60B Rb1 C12 154.8(4) . . ?
C58B Rb1 C12 145.8(4) . . ?
C56 Rb1 C12 156.6(2) . . ?
N1 Rb1 C58 145.8(2) . . ?
C57 Rb1 C58 22.99(19) . . ?
C35 Rb1 C58 124.1(2) . . ?
C50 Rb1 C58 141.3(3) . . ?
C36 Rb1 C58 111.3(2) . . ?
C49 Rb1 C58 119.6(3) . . ?
C56 Rb1 C58 39.8(2) . . ?
C12 Rb1 C58 159.4(2) . . ?
N2 Rb2 C75 59.40(14) . . ?
N2 Rb2 C213 141.4(4) . . ?
C75 Rb2 C213 126.4(5) . . ?
N2 Rb2 C118 83.78(18) . . ?
C75 Rb2 C118 111.08(19) . . ?
C213 Rb2 C118 118.7(5) . . ?
N2 Rb2 C123 66.73(17) . . ?
C75 Rb2 C123 88.10(19) . . ?
C213 Rb2 C123 141.8(4) . . ?
C118 Rb2 C123 23.5(2) . . ?
N2 Rb2 C214 132.9(4) . . ?
C75 Rb2 C214 148.8(6) . . ?
C213 Rb2 C214 23.4(2) . . ?
C118 Rb2 C214 99.5(6) . . ?
C123 Rb2 C214 122.8(6) . . ?
N2 Rb2 C115 133.4(2) . . ?
C75 Rb2 C115 162.2(2) . . ?
C118 Rb2 C115 84.7(3) . . ?
C123 Rb2 C115 108.1(3) . . ?
N2 Rb2 C116 136.5(2) . . ?
C75 Rb2 C116 139.8(2) . . ?
C118 Rb2 C116 107.7(3) . . ?
C123 Rb2 C116 131.2(3) . . ?
C115 Rb2 C116 23.1(2) . . ?
N2 Rb2 C80 81.10(14) . . ?
C75 Rb2 C80 23.63(14) . . ?
C213 Rb2 C80 116.3(6) . . ?
C118 Rb2 C80 107.6(2) . . ?
C123 Rb2 C80 88.5(2) . . ?
C214 Rb2 C80 139.0(5) . . ?
C115 Rb2 C80 145.2(2) . . ?
C116 Rb2 C80 130.3(2) . . ?
N2 Rb2 C63 21.59(14) . . ?
C75 Rb2 C63 43.34(13) . . ?
C213 Rb2 C63 157.1(4) . . ?
C118 Rb2 C63 81.39(18) . . ?
C123 Rb2 C63 59.53(17) . . ?
C214 Rb2 C63 154.5(4) . . ?
C115 Rb2 C63 152.7(2) . . ?
C116 Rb2 C63 157.3(2) . . ?
C80 Rb2 C63 62.04(14) . . ?
N2 Rb2 C212 160.5(4) . . ?
C75 Rb2 C212 116.7(4) . . ?
C213 Rb2 C212 22.89(19) . . ?
C118 Rb2 C212 114.1(4) . . ?
C123 Rb2 C212 132.6(4) . . ?
C214 Rb2 C212 40.2(3) . . ?
C80 Rb2 C212 99.7(4) . . ?
C63 Rb2 C212 159.9(4) . . ?
N2 Rb2 C119 105.04(19) . . ?
C75 Rb2 C119 115.8(2) . . ?
C213 Rb2 C119 103.9(4) . . ?
C118 Rb2 C119 22.6(2) . . ?
C123 Rb2 C119 39.3(2) . . ?
C214 Rb2 C119 90.2(6) . . ?
C115 Rb2 C119 75.6(3) . . ?
C116 Rb2 C119 96.5(3) . . ?
C80 Rb2 C119 103.1(3) . . ?
C63 Rb2 C119 98.47(18) . . ?
C212 Rb2 C119 93.8(4) . . ?
C12 N1 C1 103.6(5) . . ?
C12 N1 Rb1 110.4(3) . . ?
C1 N1 Rb1 123.3(3) . . ?
C63 N2 C74 104.1(5) . . ?
C63 N2 Rb2 109.5(3) . . ?
C74 N2 Rb2 124.5(3) . . ?
N1 C1 C2 127.2(5) . . ?
N1 C1 C6 112.8(5) . . ?
C2 C1 C6 120.0(5) . . ?
C1 C2 C3 116.2(5) . . ?
C1 C2 C13 124.6(5) . . ?
C3 C2 C13 119.2(5) . . ?
C4 C3 C2 124.8(6) . . ?
C4 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 C27B 123.0(6) . . ?
C3 C4 C27B 119.4(7) . . ?
C5 C4 C27 121.8(10) . . ?
C3 C4 C27 120.6(10) . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 121.4(5) . . ?
C5 C6 C7 133.0(5) . . ?
C1 C6 C7 105.6(5) . . ?
C8 C7 C12 120.9(5) . . ?
C8 C7 C6 134.3(5) . . ?
C12 C7 C6 104.6(5) . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 117.2(5) . . ?
C8 C9 C31 122.0(6) . . ?
C10 C9 C31 120.8(6) . . ?
C8 C9 C31B 128.7(17) . . ?
C10 C9 C31B 114.0(17) . . ?
C11 C10 C9 124.0(5) . . ?
C11 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C10 C11 C12 118.2(5) . . ?
C10 C11 C35 119.9(5) . . ?
C12 C11 C35 121.9(5) . . ?
N1 C12 C11 127.9(5) . . ?
N1 C12 C7 113.4(5) . . ?
C11 C12 C7 118.6(5) . . ?
N1 C12 Rb1 48.1(3) . . ?
C11 C12 Rb1 88.5(3) . . ?
C7 C12 Rb1 137.3(4) . . ?
C18 C13 C14 118.4(5) . . ?
C18 C13 C2 121.5(6) . . ?
C14 C13 C2 119.8(5) . . ?
C15 C14 C13 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 118.2(6) . . ?
C14 C15 C19 122.0(6) . . ?
C16 C15 C19 119.7(5) . . ?
C17 C16 C15 123.1(5) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 116.4(6) . . ?
C16 C17 C23 121.1(6) . . ?
C18 C17 C23 122.3(6) . . ?
C13 C18 C17 123.0(6) . . ?
C13 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C21 C19 C20 109.3(6) . . ?
C21 C19 C15 109.1(6) . . ?
C20 C19 C15 111.8(5) . . ?
C21 C19 C22 108.3(6) . . ?
C20 C19 C22 107.3(7) . . ?
C15 C19 C22 111.0(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C17 112.9(6) . . ?
C26 C23 C25 107.6(8) . . ?
C17 C23 C25 109.0(6) . . ?
C26 C23 C24 108.9(7) . . ?
C17 C23 C24 111.0(6) . . ?
C25 C23 C24 107.1(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 107.8(18) . . ?
C28 C27 C30 107.5(18) . . ?
C29 C27 C30 111.2(19) . . ?
C28 C27 C4 113(2) . . ?
C29 C27 C4 105(2) . . ?
C30 C27 C4 112(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28B C27B C4 108.2(10) . . ?
C28B C27B C30B 108.2(10) . . ?
C4 C27B C30B 111.7(9) . . ?
C28B C27B C29B 109.1(10) . . ?
C4 C27B C29B 110.9(9) . . ?
C30B C27B C29B 108.6(10) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C34 C31 C32 109.6(8) . . ?
C34 C31 C33 107.1(9) . . ?
C32 C31 C33 109.5(9) . . ?
C34 C31 C9 109.1(8) . . ?
C32 C31 C9 112.6(8) . . ?
C33 C31 C9 108.7(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34B C31B C32B 109(2) . . ?
C34B C31B C33B 108(2) . . ?
C32B C31B C33B 110(2) . . ?
C34B C31B C9 104(3) . . ?
C32B C31B C9 120(3) . . ?
C33B C31B C9 105(3) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36 C35 C40 119.4(5) . . ?
C36 C35 C11 121.0(6) . . ?
C40 C35 C11 119.6(5) . . ?
C36 C35 Rb1 80.4(3) . . ?
C40 C35 Rb1 96.3(4) . . ?
C11 C35 Rb1 94.1(3) . . ?
C35 C36 C37 122.0(7) . . ?
C35 C36 Rb1 76.0(3) . . ?
C37 C36 Rb1 97.6(4) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
Rb1 C36 H36 96.5 . . ?
C41B C37 C38 110.8(13) . . ?
C41B C37 C36 132.8(13) . . ?
C38 C37 C36 116.4(6) . . ?
C38 C37 C41 124.3(6) . . ?
C36 C37 C41 119.2(7) . . ?
C39 C38 C37 123.8(6) . . ?
C39 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C38 C39 C40 117.9(6) . . ?
C38 C39 C45 119.4(6) . . ?
C40 C39 C45 122.6(7) . . ?
C38 C39 C45B 124(3) . . ?
C40 C39 C45B 117(3) . . ?
C39 C40 C35 120.3(6) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C42 C41 C44 108.0(9) . . ?
C42 C41 C43 107.1(10) . . ?
C44 C41 C43 107.0(10) . . ?
C42 C41 C37 114.3(8) . . ?
C44 C41 C37 111.3(9) . . ?
C43 C41 C37 108.8(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C41B C42B 109(2) . . ?
C37 C41B C43B 106(2) . . ?
C42B C41B C43B 110(2) . . ?
C37 C41B C44B 117(2) . . ?
C42B C41B C44B 108.1(19) . . ?
C43B C41B C44B 106.3(18) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C39 C45 C48 112.2(8) . . ?
C39 C45 C47 109.2(8) . . ?
C48 C45 C47 109.3(9) . . ?
C39 C45 C46 109.9(8) . . ?
C48 C45 C46 108.4(9) . . ?
C47 C45 C46 107.8(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C48B C45B C47B 109(2) . . ?
C48B C45B C46B 109(2) . . ?
C47B C45B C46B 108(2) . . ?
C48B C45B C39 122(7) . . ?
C47B C45B C39 96(6) . . ?
C46B C45B C39 111(6) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C54 C49 C50 120.0(10) . . ?
C54 C49 C55 121.9(10) . . ?
C50 C49 C55 118.1(11) . . ?
C54 C49 Rb1 86.5(5) . . ?
C50 C49 Rb1 76.7(5) . . ?
C55 C49 Rb1 104.5(6) . . ?
C49 C50 C51 119.3(9) . . ?
C49 C50 Rb1 80.3(5) . . ?
C51 C50 Rb1 85.1(5) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
Rb1 C50 H50 104.6 . . ?
C52 C51 C50 121.5(9) . . ?
C52 C51 Rb1 86.9(6) . . ?
C50 C51 Rb1 72.2(5) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
Rb1 C51 H51 111.6 . . ?
C51 C52 C53 118.1(10) . . ?
C51 C52 Rb1 72.0(5) . . ?
C53 C52 Rb1 79.9(6) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 H52 120.9 . . ?
Rb1 C52 H52 118.2 . . ?
C54 C53 C52 120.7(9) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C49 C54 C53 120.4(9) . . ?
C49 C54 Rb1 71.6(5) . . ?
C53 C54 Rb1 84.7(6) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
Rb1 C54 H54 114.2 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 119.5(9) . . ?
C61 C56 C62 118.3(10) . . ?
C57 C56 C62 122.2(10) . . ?
C61 C56 Rb1 93.7(7) . . ?
C57 C56 Rb1 71.0(7) . . ?
C62 C56 Rb1 107.1(7) . . ?
C58 C57 C56 120.1(10) . . ?
C58 C57 Rb1 86.1(8) . . ?
C56 C57 Rb1 85.8(8) . . ?
C58 C57 H57 118.0 . . ?
C56 C57 H57 118.0 . . ?
Rb1 C57 H57 118.0 . . ?
C59 C58 C57 120.7(11) . . ?
C59 C58 Rb1 91.3(8) . . ?
C57 C58 Rb1 70.9(7) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
Rb1 C58 H58 119.0 . . ?
C60 C59 C58 118.5(10) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C59 C60 C61 122.2(10) . . ?
C59 C60 H60 118.9 . . ?
C61 C60 H60 118.9 . . ?
C60 C61 C56 118.8(10) . . ?
C60 C61 H61 120.6 . . ?
C56 C61 H61 120.6 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57B C56B C61B 120.0 . . ?
C57B C56B C62B 122.7(16) . . ?
C61B C56B C62B 116.7(16) . . ?
C57B C56B Rb1 76.9(9) . . ?
C61B C56B Rb1 76.3(11) . . ?
C62B C56B Rb1 110(2) . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B Rb1 73.9(9) . . ?
C56B C57B Rb1 81.2(9) . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
Rb1 C57B H57B 115.5 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B Rb1 75.6(11) . . ?
C57B C58B Rb1 83.7(10) . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
Rb1 C58B H58B 110.9 . . ?
C58B C59B C60B 120.0 . . ?
C58B C59B Rb1 81.3(11) . . ?
C60B C59B Rb1 80.7(10) . . ?
C58B C59B H59B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
Rb1 C59B H59B 108.3 . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B Rb1 83.7(10) . . ?
C59B C60B Rb1 76.2(9) . . ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
Rb1 C60B H60B 110.3 . . ?
C60B C61B C56B 120.0 . . ?
C60B C61B Rb1 73.8(10) . . ?
C56B C61B Rb1 81.7(11) . . ?
C60B C61B H61B 120.0 . . ?
C56B C61B H61B 120.0 . . ?
Rb1 C61B H61B 115.0 . . ?
C56B C62B H62D 109.5 . . ?
C56B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C56B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N2 C63 C64 128.5(5) . . ?
N2 C63 C68 112.1(5) . . ?
C64 C63 C68 119.3(5) . . ?
N2 C63 Rb2 48.9(3) . . ?
C64 C63 Rb2 88.3(3) . . ?
C68 C63 Rb2 138.0(4) . . ?
C63 C64 C65 118.6(5) . . ?
C63 C64 C75 122.4(5) . . ?
C65 C64 C75 118.9(6) . . ?
C64 C65 C66 122.9(6) . . ?
C64 C65 H65 118.6 . . ?
C66 C65 H65 118.6 . . ?
C67 C66 C65 118.3(6) . . ?
C67 C66 C89 121.7(7) . . ?
C65 C66 C89 119.9(8) . . ?
C67 C66 C89B 123.3(8) . . ?
C65 C66 C89B 118.2(8) . . ?
C66 C67 C68 120.9(5) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C67 C68 C69 134.1(5) . . ?
C67 C68 C63 120.0(6) . . ?
C69 C68 C63 105.7(5) . . ?
C70 C69 C68 133.0(5) . . ?
C70 C69 C74 122.1(6) . . ?
C68 C69 C74 104.9(5) . . ?
C69 C70 C71 119.9(6) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 117.2(6) . . ?
C70 C71 C93 124.0(8) . . ?
C72 C71 C93 118.8(8) . . ?
C70 C71 C93B 118.7(8) . . ?
C72 C71 C93B 123.8(8) . . ?
C73 C72 C71 124.8(6) . . ?
C73 C72 H72 117.6 . . ?
C71 C72 H72 117.6 . . ?
C72 C73 C74 117.3(5) . . ?
C72 C73 C97 119.2(6) . . ?
C74 C73 C97 123.4(5) . . ?
N2 C74 C73 128.0(5) . . ?
N2 C74 C69 113.2(5) . . ?
C73 C74 C69 118.7(5) . . ?
C80 C75 C76 119.2(5) . . ?
C80 C75 C64 120.1(5) . . ?
C76 C75 C64 120.7(5) . . ?
C80 C75 Rb2 85.6(3) . . ?
C76 C75 Rb2 90.0(3) . . ?
C64 C75 Rb2 96.1(3) . . ?
C77 C76 C75 120.9(5) . . ?
C77 C76 Rb2 98.8(4) . . ?
C75 C76 Rb2 67.0(3) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
Rb2 C76 H76 104.0 . . ?
C76 C77 C78 117.7(5) . . ?
C76 C77 C81 122.7(5) . . ?
C78 C77 C81 119.5(5) . . ?
C79 C78 C77 123.1(5) . . ?
C79 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
C78 C79 C80 118.2(6) . . ?
C78 C79 C85 123.4(8) . . ?
C80 C79 C85 118.2(8) . . ?
C78 C79 C85B 120.3(9) . . ?
C80 C79 C85B 121.5(10) . . ?
C75 C80 C79 120.8(6) . . ?
C75 C80 Rb2 70.8(3) . . ?
C79 C80 Rb2 96.9(4) . . ?
C75 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
Rb2 C80 H80 102.2 . . ?
C84 C81 C82 109.0(7) . . ?
C84 C81 C77 109.4(6) . . ?
C82 C81 C77 112.6(5) . . ?
C84 C81 C83 108.0(6) . . ?
C82 C81 C83 108.6(6) . . ?
C77 C81 C83 109.2(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C85 C86 108.7(12) . . ?
C87 C85 C79 114.9(12) . . ?
C86 C85 C79 110.8(12) . . ?
C87 C85 C88 106.6(12) . . ?
C86 C85 C88 109.0(12) . . ?
C79 C85 C88 106.6(12) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87B C85B C86B 108.2(16) . . ?
C87B C85B C79 108.0(17) . . ?
C86B C85B C79 113.3(18) . . ?
C87B C85B C88B 107.3(17) . . ?
C86B C85B C88B 108.7(15) . . ?
C79 C85B C88B 111.0(17) . . ?
C85B C86B H86D 109.5 . . ?
C85B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
C85B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
C85B C87B H87D 109.5 . . ?
C85B C87B H87E 109.5 . . ?
H87D C87B H87E 109.5 . . ?
C85B C87B H87F 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
C85B C88B H88D 109.5 . . ?
C85B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C85B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C91 C89 C66 111.1(12) . . ?
C91 C89 C92 112.9(14) . . ?
C66 C89 C92 111.7(12) . . ?
C91 C89 C90 106.3(14) . . ?
C66 C89 C90 107.0(12) . . ?
C92 C89 C90 107.5(12) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91B C89B C92B 112.3(15) . . ?
C91B C89B C90B 105.8(16) . . ?
C92B C89B C90B 106.2(15) . . ?
C91B C89B C66 108.0(14) . . ?
C92B C89B C66 110.8(14) . . ?
C90B C89B C66 113.7(14) . . ?
C89B C90B H90D 109.5 . . ?
C89B C90B H90E 109.5 . . ?
H90D C90B H90E 109.5 . . ?
C89B C90B H90F 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C89B C91B H91D 109.5 . . ?
C89B C91B H91E 109.5 . . ?
H91D C91B H91E 109.5 . . ?
C89B C91B H91F 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C89B C92B H92D 109.5 . . ?
C89B C92B H92E 109.5 . . ?
H92D C92B H92E 109.5 . . ?
C89B C92B H92F 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 109.5 . . ?
C95 C93 C94 110.6(13) . . ?
C95 C93 C71 112.9(11) . . ?
C94 C93 C71 113.1(12) . . ?
C95 C93 C96 107.4(13) . . ?
C94 C93 C96 104.2(14) . . ?
C71 C93 C96 108.0(12) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95B C93B C94B 112.0(15) . . ?
C95B C93B C96B 106.0(14) . . ?
C94B C93B C96B 103.6(14) . . ?
C95B C93B C71 114.4(13) . . ?
C94B C93B C71 109.4(14) . . ?
C96B C93B C71 110.9(13) . . ?
C93B C94B H94D 109.5 . . ?
C93B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C93B C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C93B C95B H95D 109.5 . . ?
C93B C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C93B C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C93B C96B H96D 109.5 . . ?
C93B C96B H96E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
C93B C96B H96F 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
C98 C97 C102 119.3(6) . . ?
C98 C97 C73 121.0(6) . . ?
C102 C97 C73 119.6(6) . . ?
C97 C98 C99 122.1(7) . . ?
C97 C98 H98 119.0 . . ?
C99 C98 H98 119.0 . . ?
C100 C99 C98 116.3(6) . . ?
C100 C99 C203 108.6(18) . . ?
C98 C99 C203 133.7(18) . . ?
C100 C99 C103 125.1(7) . . ?
C98 C99 C103 118.5(8) . . ?
C99 C100 C101 124.0(6) . . ?
C99 C100 H100 118.0 . . ?
C101 C100 H100 118.0 . . ?
C100 C101 C102 117.2(6) . . ?
C100 C101 C107 121.3(6) . . ?
C102 C101 C107 121.5(6) . . ?
C97 C102 C101 120.7(6) . . ?
C97 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C104 C103 C105 108.7(9) . . ?
C104 C103 C99 113.2(9) . . ?
C105 C103 C99 107.8(8) . . ?
C104 C103 C106 106.5(9) . . ?
C105 C103 C106 110.4(10) . . ?
C99 C103 C106 110.2(8) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C103 C106 H10G 109.5 . . ?
C103 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C103 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C99 C203 C204 104(3) . . ?
C99 C203 C205 121(3) . . ?
C204 C203 C205 110(2) . . ?
C99 C203 C206 106(3) . . ?
C204 C203 C206 105.7(19) . . ?
C205 C203 C206 110(2) . . ?
C203 C204 H20D 109.5 . . ?
C203 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C203 C205 H20G 109.5 . . ?
C203 C205 H20H 109.5 . . ?
H20G C205 H20H 109.5 . . ?
C203 C205 H20I 109.5 . . ?
H20G C205 H20I 109.5 . . ?
H20H C205 H20I 109.5 . . ?
C203 C206 H20J 109.5 . . ?
C203 C206 H20K 109.5 . . ?
H20J C206 H20K 109.5 . . ?
C203 C206 H20L 109.5 . . ?
H20J C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
C109 C107 C108 109.0(6) . . ?
C109 C107 C110 109.5(7) . . ?
C108 C107 C110 106.6(7) . . ?
C109 C107 C101 108.1(7) . . ?
C108 C107 C101 112.2(6) . . ?
C110 C107 C101 111.4(5) . . ?
C107 C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C107 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C107 C109 H10M 109.5 . . ?
C107 C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C107 C109 H10O 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C116 C111 C112 117.6(9) . . ?
C116 C111 C117 121.5(11) . . ?
C112 C111 C117 121.0(11) . . ?
C116 C111 Rb2 71.1(7) . . ?
C112 C111 Rb2 86.4(6) . . ?
C117 C111 Rb2 111.2(8) . . ?
C113 C112 C111 123.1(11) . . ?
C113 C112 H112 118.5 . . ?
C111 C112 H112 118.5 . . ?
C112 C113 C114 118.6(11) . . ?
C112 C113 H113 120.7 . . ?
C114 C113 H113 120.7 . . ?
C115 C114 C113 119.6(12) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C115 C116 120.7(11) . . ?
C114 C115 Rb2 91.9(9) . . ?
C116 C115 Rb2 78.6(8) . . ?
C114 C115 H115 118.0 . . ?
C116 C115 H115 118.0 . . ?
Rb2 C115 H115 118.0 . . ?
C111 C116 C115 120.0(11) . . ?
C111 C116 Rb2 86.8(7) . . ?
C115 C116 Rb2 78.3(8) . . ?
C111 C116 H116 119.0 . . ?
C115 C116 H116 119.0 . . ?
Rb2 C116 H116 119.0 . . ?
C111 C117 H11D 109.5 . . ?
C111 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C111 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 C217 123.1(16) . . ?
C216 C211 C217 116.9(16) . . ?
C212 C211 Rb2 71.8(10) . . ?
C216 C211 Rb2 80.7(11) . . ?
C217 C211 Rb2 116(2) . . ?
C211 C212 C213 120.0 . . ?
C211 C212 Rb2 86.4(11) . . ?
C213 C212 Rb2 72.4(11) . . ?
C211 C212 H212 120.0 . . ?
C213 C212 H212 120.0 . . ?
Rb2 C212 H212 111.4 . . ?
C212 C213 C214 120.0 . . ?
C212 C213 Rb2 84.7(12) . . ?
C214 C213 Rb2 79.8(12) . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
Rb2 C213 H213 105.6 . . ?
C215 C214 C213 120.0 . . ?
C215 C214 Rb2 86.3(11) . . ?
C213 C214 Rb2 76.8(11) . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
Rb2 C214 H214 107.0 . . ?
C214 C215 C216 120.0 . . ?
C214 C215 Rb2 71.2(11) . . ?
C216 C215 Rb2 85.1(11) . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
Rb2 C215 H215 114.1 . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H216 120.0 . . ?
C211 C216 H216 120.0 . . ?
C211 C217 H2A7 109.5 . . ?
C211 C217 H2B7 109.5 . . ?
H2A7 C217 H2B7 109.5 . . ?
C211 C217 H2C7 109.5 . . ?
H2A7 C217 H2C7 109.5 . . ?
H2B7 C217 H2C7 109.5 . . ?
C119 C118 C123 116.9(10) . . ?
C119 C118 C124 121.2(10) . . ?
C123 C118 C124 122.0(10) . . ?
C119 C118 Rb2 85.2(5) . . ?
C123 C118 Rb2 78.6(5) . . ?
C124 C118 Rb2 104.9(6) . . ?
C120 C119 C118 122.0(10) . . ?
C120 C119 Rb2 86.8(6) . . ?
C118 C119 Rb2 72.3(5) . . ?
C120 C119 H119 119.0 . . ?
C118 C119 H119 119.0 . . ?
Rb2 C119 H119 111.8 . . ?
C119 C120 C121 120.5(10) . . ?
C119 C120 Rb2 71.8(6) . . ?
C121 C120 Rb2 80.9(6) . . ?
C119 C120 H120 119.7 . . ?
C121 C120 H120 119.7 . . ?
Rb2 C120 H120 118.3 . . ?
C122 C121 C120 118.0(11) . . ?
C122 C121 H121 121.0 . . ?
C120 C121 H121 121.0 . . ?
C121 C122 C123 121.0(9) . . ?
C121 C122 Rb2 86.8(5) . . ?
C123 C122 Rb2 70.9(4) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
Rb2 C122 H122 113.0 . . ?
C122 C123 C118 121.5(9) . . ?
C122 C123 Rb2 86.8(5) . . ?
C118 C123 Rb2 78.0(4) . . ?
C122 C123 H123 119.2 . . ?
C118 C123 H123 119.2 . . ?
Rb2 C123 H123 105.7 . . ?
C118 C124 H12A 109.5 . . ?
C118 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C118 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 177.1(6) . . . . ?
Rb1 N1 C1 C2 51.0(8) . . . . ?
C12 N1 C1 C6 -0.4(7) . . . . ?
Rb1 N1 C1 C6 -126.4(4) . . . . ?
N1 C1 C2 C3 -178.8(6) . . . . ?
C6 C1 C2 C3 -1.6(9) . . . . ?
N1 C1 C2 C13 0.6(10) . . . . ?
C6 C1 C2 C13 177.9(6) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C13 C2 C3 C4 180.0(6) . . . . ?
C2 C3 C4 C5 1.9(10) . . . . ?
C2 C3 C4 C27B -176.0(8) . . . . ?
C2 C3 C4 C27 -174.6(12) . . . . ?
C3 C4 C5 C6 -1.2(9) . . . . ?
C27B C4 C5 C6 176.6(8) . . . . ?
C27 C4 C5 C6 175.2(12) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C4 C5 C6 C7 177.7(6) . . . . ?
N1 C1 C6 C5 179.9(5) . . . . ?
C2 C1 C6 C5 2.3(9) . . . . ?
N1 C1 C6 C7 1.1(7) . . . . ?
C2 C1 C6 C7 -176.6(5) . . . . ?
C5 C6 C7 C8 -4.9(11) . . . . ?
C1 C6 C7 C8 173.7(6) . . . . ?
C5 C6 C7 C12 -179.9(6) . . . . ?
C1 C6 C7 C12 -1.2(6) . . . . ?
C12 C7 C8 C9 0.7(9) . . . . ?
C6 C7 C8 C9 -173.6(6) . . . . ?
C7 C8 C9 C10 -1.7(8) . . . . ?
C7 C8 C9 C31 179.4(7) . . . . ?
C7 C8 C9 C31B 174(2) . . . . ?
C8 C9 C10 C11 0.7(9) . . . . ?
C31 C9 C10 C11 179.7(7) . . . . ?
C31B C9 C10 C11 -175.5(19) . . . . ?
C9 C10 C11 C12 1.2(9) . . . . ?
C9 C10 C11 C35 -179.7(6) . . . . ?
C1 N1 C12 C11 -175.9(6) . . . . ?
Rb1 N1 C12 C11 -42.1(7) . . . . ?
C1 N1 C12 C7 -0.5(7) . . . . ?
Rb1 N1 C12 C7 133.4(4) . . . . ?
C1 N1 C12 Rb1 -133.9(5) . . . . ?
C10 C11 C12 N1 173.1(6) . . . . ?
C35 C11 C12 N1 -5.9(10) . . . . ?
C10 C11 C12 C7 -2.2(8) . . . . ?
C35 C11 C12 C7 178.8(5) . . . . ?
C10 C11 C12 Rb1 143.2(5) . . . . ?
C35 C11 C12 Rb1 -35.9(5) . . . . ?
C8 C7 C12 N1 -174.7(5) . . . . ?
C6 C7 C12 N1 1.1(7) . . . . ?
C8 C7 C12 C11 1.2(8) . . . . ?
C6 C7 C12 C11 177.0(5) . . . . ?
C8 C7 C12 Rb1 -121.8(6) . . . . ?
C6 C7 C12 Rb1 54.0(7) . . . . ?
C1 C2 C13 C18 -139.7(6) . . . . ?
C3 C2 C13 C18 39.8(9) . . . . ?
C1 C2 C13 C14 46.2(9) . . . . ?
C3 C2 C13 C14 -134.4(6) . . . . ?
C18 C13 C14 C15 -0.9(9) . . . . ?
C2 C13 C14 C15 173.4(6) . . . . ?
C13 C14 C15 C16 1.6(9) . . . . ?
C13 C14 C15 C19 -177.2(6) . . . . ?
C14 C15 C16 C17 -0.4(10) . . . . ?
C19 C15 C16 C17 178.5(6) . . . . ?
C15 C16 C17 C18 -1.5(10) . . . . ?
C15 C16 C17 C23 -176.0(6) . . . . ?
C14 C13 C18 C17 -1.1(10) . . . . ?
C2 C13 C18 C17 -175.4(6) . . . . ?
C16 C17 C18 C13 2.3(10) . . . . ?
C23 C17 C18 C13 176.7(6) . . . . ?
C14 C15 C19 C21 -109.6(7) . . . . ?
C16 C15 C19 C21 71.6(8) . . . . ?
C14 C15 C19 C20 11.4(10) . . . . ?
C16 C15 C19 C20 -167.4(7) . . . . ?
C14 C15 C19 C22 131.2(7) . . . . ?
C16 C15 C19 C22 -47.6(9) . . . . ?
C16 C17 C23 C26 -158.4(7) . . . . ?
C18 C17 C23 C26 27.5(10) . . . . ?
C16 C17 C23 C25 82.1(9) . . . . ?
C18 C17 C23 C25 -92.1(9) . . . . ?
C16 C17 C23 C24 -35.7(10) . . . . ?
C18 C17 C23 C24 150.2(7) . . . . ?
C5 C4 C27 C28 -138(2) . . . . ?
C3 C4 C27 C28 39(2) . . . . ?
C5 C4 C27 C29 105(2) . . . . ?
C3 C4 C27 C29 -79(2) . . . . ?
C5 C4 C27 C30 -16(3) . . . . ?
C3 C4 C27 C30 160(2) . . . . ?
C5 C4 C27B C28B -106.8(12) . . . . ?
C3 C4 C27B C28B 70.9(12) . . . . ?
C5 C4 C27B C30B 12.2(15) . . . . ?
C3 C4 C27B C30B -170.1(11) . . . . ?
C5 C4 C27B C29B 133.5(11) . . . . ?
C3 C4 C27B C29B -48.7(14) . . . . ?
C8 C9 C31 C34 112.9(9) . . . . ?
C10 C9 C31 C34 -66.1(10) . . . . ?
C8 C9 C31 C32 -9.1(12) . . . . ?
C10 C9 C31 C32 172.0(8) . . . . ?
C8 C9 C31 C33 -130.6(9) . . . . ?
C10 C9 C31 C33 50.5(12) . . . . ?
C8 C9 C31B C34B -67(3) . . . . ?
C10 C9 C31B C34B 108(2) . . . . ?
C8 C9 C31B C32B 170(2) . . . . ?
C10 C9 C31B C32B -15(4) . . . . ?
C8 C9 C31B C33B 46(3) . . . . ?
C10 C9 C31B C33B -139(2) . . . . ?
C10 C11 C35 C36 -59.6(8) . . . . ?
C12 C11 C35 C36 119.4(6) . . . . ?
C10 C11 C35 C40 119.6(6) . . . . ?
C12 C11 C35 C40 -61.4(8) . . . . ?
C10 C11 C35 Rb1 -140.9(5) . . . . ?
C12 C11 C35 Rb1 38.1(6) . . . . ?
C40 C35 C36 C37 1.6(9) . . . . ?
C11 C35 C36 C37 -179.3(5) . . . . ?
Rb1 C35 C36 C37 -90.2(6) . . . . ?
C40 C35 C36 Rb1 91.8(5) . . . . ?
C11 C35 C36 Rb1 -89.0(5) . . . . ?
C35 C36 C37 C41B 178.1(16) . . . . ?
Rb1 C36 C37 C41B 99.9(16) . . . . ?
C35 C36 C37 C38 -2.2(9) . . . . ?
Rb1 C36 C37 C38 -80.4(6) . . . . ?
C35 C36 C37 C41 178.9(6) . . . . ?
Rb1 C36 C37 C41 100.7(6) . . . . ?
C41B C37 C38 C39 179.4(13) . . . . ?
C36 C37 C38 C39 -0.4(10) . . . . ?
C41 C37 C38 C39 178.4(7) . . . . ?
C37 C38 C39 C40 3.5(10) . . . . ?
C37 C38 C39 C45 -178.4(7) . . . . ?
C37 C38 C39 C45B -168(3) . . . . ?
C38 C39 C40 C35 -4.0(9) . . . . ?
C45 C39 C40 C35 177.9(7) . . . . ?
C45B C39 C40 C35 168(3) . . . . ?
C36 C35 C40 C39 1.6(9) . . . . ?
C11 C35 C40 C39 -177.5(5) . . . . ?
Rb1 C35 C40 C39 84.1(6) . . . . ?
C38 C37 C41 C42 142.4(9) . . . . ?
C36 C37 C41 C42 -38.7(12) . . . . ?
C38 C37 C41 C44 19.7(12) . . . . ?
C36 C37 C41 C44 -161.5(8) . . . . ?
C38 C37 C41 C43 -97.9(10) . . . . ?
C36 C37 C41 C43 80.9(10) . . . . ?
C38 C37 C41B C42B 77(2) . . . . ?
C36 C37 C41B C42B -103(2) . . . . ?
C38 C37 C41B C43B -164.0(16) . . . . ?
C36 C37 C41B C43B 16(3) . . . . ?
C38 C37 C41B C44B -46(2) . . . . ?
C36 C37 C41B C44B 134(2) . . . . ?
C38 C39 C45 C48 172.4(8) . . . . ?
C40 C39 C45 C48 -9.6(12) . . . . ?
C38 C39 C45 C47 -66.3(10) . . . . ?
C40 C39 C45 C47 111.7(10) . . . . ?
C38 C39 C45 C46 51.7(11) . . . . ?
C40 C39 C45 C46 -130.3(9) . . . . ?
C38 C39 C45B C48B -157(5) . . . . ?
C40 C39 C45B C48B 31(6) . . . . ?
C38 C39 C45B C47B -39(5) . . . . ?
C40 C39 C45B C47B 149(4) . . . . ?
C38 C39 C45B C46B 73(5) . . . . ?
C40 C39 C45B C46B -99(5) . . . . ?
C54 C49 C50 C51 0.7(13) . . . . ?
C55 C49 C50 C51 178.3(8) . . . . ?
Rb1 C49 C50 C51 78.7(8) . . . . ?
C54 C49 C50 Rb1 -78.0(8) . . . . ?
C55 C49 C50 Rb1 99.6(8) . . . . ?
C49 C50 C51 C52 -1.2(14) . . . . ?
Rb1 C50 C51 C52 74.8(9) . . . . ?
C49 C50 C51 Rb1 -75.9(7) . . . . ?
C50 C51 C52 C53 0.5(14) . . . . ?
Rb1 C51 C52 C53 67.4(9) . . . . ?
C50 C51 C52 Rb1 -66.9(8) . . . . ?
C51 C52 C53 C54 0.7(15) . . . . ?
Rb1 C52 C53 C54 63.7(9) . . . . ?
C50 C49 C54 C53 0.4(13) . . . . ?
C55 C49 C54 C53 -177.1(9) . . . . ?
Rb1 C49 C54 C53 -72.1(8) . . . . ?
C50 C49 C54 Rb1 72.5(7) . . . . ?
C55 C49 C54 Rb1 -105.0(8) . . . . ?
C52 C53 C54 C49 -1.1(14) . . . . ?
C52 C53 C54 Rb1 -66.1(9) . . . . ?
C61 C56 C57 C58 0.4(18) . . . . ?
C62 C56 C57 C58 178.3(12) . . . . ?
Rb1 C56 C57 C58 -83.0(11) . . . . ?
C61 C56 C57 Rb1 83.4(11) . . . . ?
C62 C56 C57 Rb1 -98.7(12) . . . . ?
C56 C57 C58 C59 3.1(19) . . . . ?
Rb1 C57 C58 C59 -79.7(12) . . . . ?
C56 C57 C58 Rb1 82.9(11) . . . . ?
C57 C58 C59 C60 -5(2) . . . . ?
Rb1 C58 C59 C60 -73.3(12) . . . . ?
C58 C59 C60 C61 3(2) . . . . ?
C59 C60 C61 C56 0.3(19) . . . . ?
C57 C56 C61 C60 -2.1(18) . . . . ?
C62 C56 C61 C60 179.9(11) . . . . ?
Rb1 C56 C61 C60 68.2(10) . . . . ?
C61B C56B C57B C58B 0.0 . . . . ?
C62B C56B C57B C58B -171(3) . . . . ?
Rb1 C56B C57B C58B -65.5(10) . . . . ?
C61B C56B C57B Rb1 65.5(10) . . . . ?
C62B C56B C57B Rb1 -105(3) . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
Rb1 C57B C58B C59B -69.4(11) . . . . ?
C56B C57B C58B Rb1 69.4(11) . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
Rb1 C58B C59B C60B -73.9(9) . . . . ?
C57B C58B C59B Rb1 73.9(9) . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
Rb1 C59B C60B C61B -74.2(11) . . . . ?
C58B C59B C60B Rb1 74.2(11) . . . . ?
C59B C60B C61B C56B 0.0 . . . . ?
Rb1 C60B C61B C56B -70.1(10) . . . . ?
C59B C60B C61B Rb1 70.1(10) . . . . ?
C57B C56B C61B C60B 0.0 . . . . ?
C62B C56B C61B C60B 171(3) . . . . ?
Rb1 C56B C61B C60B 65.9(9) . . . . ?
C57B C56B C61B Rb1 -65.9(9) . . . . ?
C62B C56B C61B Rb1 106(3) . . . . ?
C74 N2 C63 C64 176.9(6) . . . . ?
Rb2 N2 C63 C64 41.7(7) . . . . ?
C74 N2 C63 C68 -0.1(7) . . . . ?
Rb2 N2 C63 C68 -135.3(4) . . . . ?
C74 N2 C63 Rb2 135.1(5) . . . . ?
N2 C63 C64 C65 -174.9(6) . . . . ?
C68 C63 C64 C65 1.9(9) . . . . ?
Rb2 C63 C64 C65 -144.7(5) . . . . ?
N2 C63 C64 C75 1.8(10) . . . . ?
C68 C63 C64 C75 178.6(5) . . . . ?
Rb2 C63 C64 C75 31.9(6) . . . . ?
C63 C64 C65 C66 -1.3(9) . . . . ?
C75 C64 C65 C66 -178.1(6) . . . . ?
C64 C65 C66 C67 0.5(10) . . . . ?
C64 C65 C66 C89 177.8(8) . . . . ?
C64 C65 C66 C89B 176.3(9) . . . . ?
C65 C66 C67 C68 -0.4(9) . . . . ?
C89 C66 C67 C68 -177.6(9) . . . . ?
C89B C66 C67 C68 -175.9(10) . . . . ?
C66 C67 C68 C69 174.5(6) . . . . ?
C66 C67 C68 C63 1.1(9) . . . . ?
N2 C63 C68 C67 175.4(5) . . . . ?
C64 C63 C68 C67 -1.9(9) . . . . ?
Rb2 C63 C68 C67 123.0(6) . . . . ?
N2 C63 C68 C69 0.3(7) . . . . ?
C64 C63 C68 C69 -177.0(5) . . . . ?
Rb2 C63 C68 C69 -52.1(8) . . . . ?
C67 C68 C69 C70 4.4(12) . . . . ?
C63 C68 C69 C70 178.5(7) . . . . ?
C67 C68 C69 C74 -174.5(7) . . . . ?
C63 C68 C69 C74 -0.4(6) . . . . ?
C68 C69 C70 C71 -177.7(6) . . . . ?
C74 C69 C70 C71 1.0(9) . . . . ?
C69 C70 C71 C72 1.1(9) . . . . ?
C69 C70 C71 C93 -177.5(9) . . . . ?
C69 C70 C71 C93B -172.4(9) . . . . ?
C70 C71 C72 C73 -1.9(10) . . . . ?
C93 C71 C72 C73 176.7(9) . . . . ?
C93B C71 C72 C73 171.2(10) . . . . ?
C71 C72 C73 C74 0.5(10) . . . . ?
C71 C72 C73 C97 -178.3(6) . . . . ?
C63 N2 C74 C73 -176.0(6) . . . . ?
Rb2 N2 C74 C73 -49.8(8) . . . . ?
C63 N2 C74 C69 -0.1(7) . . . . ?
Rb2 N2 C74 C69 126.1(4) . . . . ?
C72 C73 C74 N2 177.3(6) . . . . ?
C97 C73 C74 N2 -4.0(10) . . . . ?
C72 C73 C74 C69 1.6(9) . . . . ?
C97 C73 C74 C69 -179.7(6) . . . . ?
C70 C69 C74 N2 -178.7(5) . . . . ?
C68 C69 C74 N2 0.3(7) . . . . ?
C70 C69 C74 C73 -2.4(9) . . . . ?
C68 C69 C74 C73 176.7(5) . . . . ?
C63 C64 C75 C80 -123.1(7) . . . . ?
C65 C64 C75 C80 53.5(8) . . . . ?
C63 C64 C75 C76 58.9(8) . . . . ?
C65 C64 C75 C76 -124.5(6) . . . . ?
C63 C64 C75 Rb2 -34.7(6) . . . . ?
C65 C64 C75 Rb2 141.9(5) . . . . ?
C80 C75 C76 C77 -1.5(9) . . . . ?
C64 C75 C76 C77 176.5(5) . . . . ?
Rb2 C75 C76 C77 -86.5(5) . . . . ?
C80 C75 C76 Rb2 85.0(5) . . . . ?
C64 C75 C76 Rb2 -97.0(5) . . . . ?
C75 C76 C77 C78 3.1(9) . . . . ?
Rb2 C76 C77 C78 -65.2(5) . . . . ?
C75 C76 C77 C81 -176.5(5) . . . . ?
Rb2 C76 C77 C81 115.1(5) . . . . ?
C76 C77 C78 C79 -2.5(9) . . . . ?
C81 C77 C78 C79 177.2(6) . . . . ?
C77 C78 C79 C80 0.1(10) . . . . ?
C77 C78 C79 C85 176.1(9) . . . . ?
C77 C78 C79 C85B 177.7(10) . . . . ?
C76 C75 C80 C79 -0.9(9) . . . . ?
C64 C75 C80 C79 -178.9(6) . . . . ?
Rb2 C75 C80 C79 86.6(6) . . . . ?
C76 C75 C80 Rb2 -87.5(5) . . . . ?
C64 C75 C80 Rb2 94.5(5) . . . . ?
C78 C79 C80 C75 1.6(9) . . . . ?
C85 C79 C80 C75 -174.6(8) . . . . ?
C85B C79 C80 C75 -175.9(10) . . . . ?
C78 C79 C80 Rb2 73.3(6) . . . . ?
C85 C79 C80 Rb2 -102.8(8) . . . . ?
C85B C79 C80 Rb2 -104.2(10) . . . . ?
C76 C77 C81 C84 119.5(7) . . . . ?
C78 C77 C81 C84 -60.1(8) . . . . ?
C76 C77 C81 C82 -1.7(9) . . . . ?
C78 C77 C81 C82 178.6(6) . . . . ?
C76 C77 C81 C83 -122.5(7) . . . . ?
C78 C77 C81 C83 57.9(8) . . . . ?
C78 C79 C85 C87 152.2(13) . . . . ?
C80 C79 C85 C87 -31.9(16) . . . . ?
C78 C79 C85 C86 28.5(16) . . . . ?
C80 C79 C85 C86 -155.6(11) . . . . ?
C78 C79 C85 C88 -90.0(14) . . . . ?
C80 C79 C85 C88 85.9(14) . . . . ?
C78 C79 C85B C87B 120.6(18) . . . . ?
C80 C79 C85B C87B -62(2) . . . . ?
C78 C79 C85B C86B 1(2) . . . . ?
C80 C79 C85B C86B 178.2(16) . . . . ?
C78 C79 C85B C88B -121.9(17) . . . . ?
C80 C79 C85B C88B 55.5(19) . . . . ?
C67 C66 C89 C91 120.9(14) . . . . ?
C65 C66 C89 C91 -56.3(16) . . . . ?
C67 C66 C89 C92 -6.1(17) . . . . ?
C65 C66 C89 C92 176.7(12) . . . . ?
C67 C66 C89 C90 -123.5(12) . . . . ?
C65 C66 C89 C90 59.3(14) . . . . ?
C67 C66 C89B C91B 83.8(17) . . . . ?
C65 C66 C89B C91B -91.8(16) . . . . ?
C67 C66 C89B C92B -39.7(18) . . . . ?
C65 C66 C89B C92B 144.8(13) . . . . ?
C67 C66 C89B C90B -159.1(14) . . . . ?
C65 C66 C89B C90B 25.3(18) . . . . ?
C70 C71 C93 C95 -134.0(11) . . . . ?
C72 C71 C93 C95 47.5(15) . . . . ?
C70 C71 C93 C94 -7.4(17) . . . . ?
C72 C71 C93 C94 174.1(12) . . . . ?
C70 C71 C93 C96 107.4(12) . . . . ?
C72 C71 C93 C96 -71.1(13) . . . . ?
C70 C71 C93B C95B -179.5(13) . . . . ?
C72 C71 C93B C95B 7.5(19) . . . . ?
C70 C71 C93B C94B -52.9(17) . . . . ?
C72 C71 C93B C94B 134.1(14) . . . . ?
C70 C71 C93B C96B 60.7(15) . . . . ?
C72 C71 C93B C96B -112.3(13) . . . . ?
C72 C73 C97 C98 -46.8(9) . . . . ?
C74 C73 C97 C98 134.5(7) . . . . ?
C72 C73 C97 C102 129.8(7) . . . . ?
C74 C73 C97 C102 -48.9(9) . . . . ?
C102 C97 C98 C99 1.0(10) . . . . ?
C73 C97 C98 C99 177.7(7) . . . . ?
C97 C98 C99 C100 -4.2(11) . . . . ?
C97 C98 C99 C203 -169(2) . . . . ?
C97 C98 C99 C103 178.4(7) . . . . ?
C98 C99 C100 C101 2.4(11) . . . . ?
C203 C99 C100 C101 171.0(16) . . . . ?
C103 C99 C100 C101 179.5(8) . . . . ?
C99 C100 C101 C102 2.6(11) . . . . ?
C99 C100 C101 C107 179.7(7) . . . . ?
C98 C97 C102 C101 4.2(9) . . . . ?
C73 C97 C102 C101 -172.4(6) . . . . ?
C100 C101 C102 C97 -6.0(9) . . . . ?
C107 C101 C102 C97 177.0(6) . . . . ?
C100 C99 C103 C104 140.6(9) . . . . ?
C98 C99 C103 C104 -42.3(12) . . . . ?
C100 C99 C103 C105 -99.1(11) . . . . ?
C98 C99 C103 C105 78.0(11) . . . . ?
C100 C99 C103 C106 21.5(14) . . . . ?
C98 C99 C103 C106 -161.4(9) . . . . ?
C100 C99 C203 C204 166(2) . . . . ?
C98 C99 C203 C204 -28(3) . . . . ?
C100 C99 C203 C205 -71(3) . . . . ?
C98 C99 C203 C205 95(3) . . . . ?
C100 C99 C203 C206 55(3) . . . . ?
C98 C99 C203 C206 -139(2) . . . . ?
C100 C101 C107 C109 -86.7(8) . . . . ?
C102 C101 C107 C109 90.2(8) . . . . ?
C100 C101 C107 C108 33.5(9) . . . . ?
C102 C101 C107 C108 -149.6(6) . . . . ?
C100 C101 C107 C110 152.9(7) . . . . ?
C102 C101 C107 C110 -30.1(10) . . . . ?
C116 C111 C112 C113 2.0(18) . . . . ?
C117 C111 C112 C113 -178.8(13) . . . . ?
Rb2 C111 C112 C113 68.5(11) . . . . ?
C111 C112 C113 C114 0.4(19) . . . . ?
C112 C113 C114 C115 -5.6(19) . . . . ?
C113 C114 C115 C116 9(2) . . . . ?
C113 C114 C115 Rb2 -69.3(12) . . . . ?
C112 C111 C116 C115 0.9(18) . . . . ?
C117 C111 C116 C115 -178.3(14) . . . . ?
Rb2 C111 C116 C115 -74.5(12) . . . . ?
C112 C111 C116 Rb2 75.4(10) . . . . ?
C117 C111 C116 Rb2 -103.9(12) . . . . ?
C114 C115 C116 C111 -6(2) . . . . ?
Rb2 C115 C116 C111 79.3(12) . . . . ?
C114 C115 C116 Rb2 -85.5(13) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
C217 C211 C212 C213 -177(4) . . . . ?
Rb2 C211 C212 C213 -67.3(11) . . . . ?
C216 C211 C212 Rb2 67.3(11) . . . . ?
C217 C211 C212 Rb2 -110(3) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
Rb2 C212 C213 C214 -75.0(11) . . . . ?
C211 C212 C213 Rb2 75.0(11) . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
Rb2 C213 C214 C215 -77.8(11) . . . . ?
C212 C213 C214 Rb2 77.8(11) . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
Rb2 C214 C215 C216 -72.5(11) . . . . ?
C213 C214 C215 Rb2 72.5(11) . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
Rb2 C215 C216 C211 -65.0(10) . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
C217 C211 C216 C215 177(3) . . . . ?
Rb2 C211 C216 C215 62.6(10) . . . . ?
C123 C118 C119 C120 -0.2(13) . . . . ?
C124 C118 C119 C120 178.8(9) . . . . ?
Rb2 C118 C119 C120 74.4(9) . . . . ?
C123 C118 C119 Rb2 -74.6(6) . . . . ?
C124 C118 C119 Rb2 104.5(8) . . . . ?
C118 C119 C120 C121 0.5(14) . . . . ?
Rb2 C119 C120 C121 67.2(9) . . . . ?
C118 C119 C120 Rb2 -66.7(8) . . . . ?
C119 C120 C121 C122 -0.6(13) . . . . ?
Rb2 C120 C121 C122 62.0(7) . . . . ?
C120 C121 C122 C123 0.4(12) . . . . ?
C120 C121 C122 Rb2 -65.0(8) . . . . ?
C121 C122 C123 C118 -0.1(12) . . . . ?
Rb2 C122 C123 C118 73.8(7) . . . . ?
C121 C122 C123 Rb2 -73.9(7) . . . . ?
C119 C118 C123 C122 0.0(12) . . . . ?
C124 C118 C123 C122 -179.0(8) . . . . ?
Rb2 C118 C123 C122 -78.5(7) . . . . ?
C119 C118 C123 Rb2 78.5(7) . . . . ?
C124 C118 C123 Rb2 -100.5(8) . . . . ?

_refine_diff_density_max         1.164
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.061

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AH965-A
_database_code_depnum_ccdc_archive 'CCDC 2206689'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 N +, C48 H64 N -'
_chemical_formula_sum            'C64 H100 N2'
_chemical_formula_weight         897.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7635(3)
_cell_length_b                   16.7055(5)
_cell_length_c                   26.5701(7)
_cell_angle_alpha                94.652(2)
_cell_angle_beta                 104.531(2)
_cell_angle_gamma                90.283(2)
_cell_volume                     5892.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    66685
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      64.42

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.270
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.3800
_exptl_absorpt_correction_T_max  0.9431
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1459 frames, detector distance = 80 mm
;
_diffrn_reflns_number            68834
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.309
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             25875
_reflns_number_gt                19993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+1.4604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25875
_refine_ls_number_parameters     1402
_refine_ls_number_restraints     721
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.52973(8) 0.25874(6) 0.29245(4) 0.0214(2) Uani 1 1 d . . . . .
N2 N 0.47599(9) 0.49961(6) 0.23773(5) 0.0312(3) Uani 1 1 d . . . . .
N3 N 0.43336(8) 0.75658(6) 0.20884(4) 0.0208(2) Uani 1 1 d . . . . .
N4 N 0.40266(10) 1.00582(7) 0.25053(5) 0.0362(3) Uani 1 1 d . . . . .
C1 C 0.43982(9) 0.25723(7) 0.25554(5) 0.0203(2) Uani 1 1 d . . . . .
C2 C 0.34203(9) 0.27058(7) 0.26333(5) 0.0212(2) Uani 1 1 d . . . . .
C3 C 0.26297(10) 0.27013(7) 0.21873(5) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.197733 0.280027 0.223378 0.028 Uiso 1 1 calc R U . . .
C4 C 0.27264(10) 0.25606(8) 0.16713(5) 0.0244(3) Uani 1 1 d . . . . .
C5 C 0.36764(10) 0.24000(8) 0.16011(5) 0.0246(3) Uani 1 1 d . . . . .
H5 H 0.376349 0.227950 0.125981 0.030 Uiso 1 1 calc R U . . .
C6 C 0.45025(10) 0.24160(7) 0.20334(5) 0.0219(2) Uani 1 1 d . . . . .
C7 C 0.55619(9) 0.23360(7) 0.20901(5) 0.0216(2) Uani 1 1 d . . . . .
C8 C 0.61579(10) 0.21806(8) 0.17382(5) 0.0250(3) Uani 1 1 d . . . . .
H8 H 0.585534 0.211410 0.137391 0.030 Uiso 1 1 calc R U . . .
C9 C 0.71867(10) 0.21239(8) 0.19208(5) 0.0284(3) Uani 1 1 d . . . . .
C10 C 0.76015(10) 0.22160(9) 0.24667(5) 0.0293(3) Uani 1 1 d . . . . .
H10 H 0.830689 0.216931 0.259237 0.035 Uiso 1 1 calc R U . . .
C11 C 0.70429(10) 0.23701(7) 0.28297(5) 0.0233(3) Uani 1 1 d . . . . .
C12 C 0.59928(9) 0.24432(7) 0.26406(5) 0.0201(2) Uani 1 1 d . . . . .
C13 C 0.32249(9) 0.28051(7) 0.31582(5) 0.0218(2) Uani 1 1 d . . . . .
C14 C 0.38911(10) 0.25015(8) 0.35872(5) 0.0238(3) Uani 1 1 d . . . . .
H14 H 0.449360 0.226464 0.354308 0.029 Uiso 1 1 calc R U . . .
C15 C 0.36883(10) 0.25399(8) 0.40739(5) 0.0263(3) Uani 1 1 d . . . . .
C16 C 0.27980(10) 0.28952(8) 0.41328(5) 0.0273(3) Uani 1 1 d . . . . .
H16 H 0.264623 0.291210 0.446307 0.033 Uiso 1 1 calc R U . . .
C17 C 0.21331(10) 0.32223(8) 0.37236(5) 0.0246(3) Uani 1 1 d . . . . .
C18 C 0.23604(10) 0.31741(7) 0.32392(5) 0.0234(3) Uani 1 1 d . . . . .
H18 H 0.191404 0.339899 0.295554 0.028 Uiso 1 1 calc R U . . .
C19 C 0.44001(12) 0.22008(10) 0.45450(5) 0.0364(3) Uani 1 1 d . . . . .
C20 C 0.53932(12) 0.19450(11) 0.44287(6) 0.0424(4) Uani 1 1 d . . . . .
H20A H 0.584128 0.176172 0.474409 0.064 Uiso 1 1 calc R U . . .
H20B H 0.570987 0.240278 0.431737 0.064 Uiso 1 1 calc R U . . .
H20C H 0.526446 0.150657 0.415017 0.064 Uiso 1 1 calc R U . . .
C21 C 0.46427(15) 0.28522(14) 0.50057(6) 0.0588(6) Uani 1 1 d . . . . .
H21A H 0.511496 0.264327 0.530380 0.088 Uiso 1 1 calc R U . . .
H21B H 0.402312 0.300247 0.510340 0.088 Uiso 1 1 calc R U . . .
H21C H 0.494458 0.332545 0.490316 0.088 Uiso 1 1 calc R U . . .
C22 C 0.38887(17) 0.14766(13) 0.46931(8) 0.0618(6) Uani 1 1 d . . . . .
H22A H 0.433648 0.125833 0.499574 0.093 Uiso 1 1 calc R U . . .
H22B H 0.373638 0.106382 0.439862 0.093 Uiso 1 1 calc R U . . .
H22C H 0.326418 0.164178 0.478028 0.093 Uiso 1 1 calc R U . . .
C23 C 0.11677(10) 0.36245(8) 0.37865(5) 0.0285(3) Uani 1 1 d . . . . .
C24 C 0.10773(12) 0.36645(10) 0.43504(6) 0.0378(3) Uani 1 1 d . . . . .
H24A H 0.046612 0.394562 0.437616 0.057 Uiso 1 1 calc R U . . .
H24B H 0.166374 0.395509 0.458014 0.057 Uiso 1 1 calc R U . . .
H24C H 0.104428 0.311854 0.445611 0.057 Uiso 1 1 calc R U . . .
C25 C 0.02583(11) 0.31402(10) 0.34400(7) 0.0387(3) Uani 1 1 d . . . . .
H25A H -0.036138 0.337304 0.349716 0.058 Uiso 1 1 calc R U . . .
H25B H 0.029390 0.258142 0.352920 0.058 Uiso 1 1 calc R U . . .
H25C H 0.026216 0.315718 0.307273 0.058 Uiso 1 1 calc R U . . .
C26 C 0.11585(13) 0.44868(9) 0.36244(7) 0.0384(3) Uani 1 1 d . . . . .
H26A H 0.055458 0.475178 0.367828 0.058 Uiso 1 1 calc R U . . .
H26B H 0.115894 0.447361 0.325501 0.058 Uiso 1 1 calc R U . . .
H26C H 0.175610 0.478531 0.383639 0.058 Uiso 1 1 calc R U . . .
C27 C 0.17871(10) 0.25807(9) 0.12165(5) 0.0296(3) Uani 1 1 d . . . . .
C28 C 0.10689(14) 0.18837(12) 0.12321(8) 0.0529(5) Uani 1 1 d . . . . .
H28A H 0.046572 0.189892 0.094397 0.079 Uiso 1 1 calc R U . . .
H28B H 0.087933 0.193393 0.156477 0.079 Uiso 1 1 calc R U . . .
H28C H 0.140278 0.137277 0.119752 0.079 Uiso 1 1 calc R U . . .
C29 C 0.12518(16) 0.33662(12) 0.12633(7) 0.0607(6) Uani 1 1 d . . . . .
H29A H 0.064529 0.336832 0.097591 0.091 Uiso 1 1 calc R U . . .
H29B H 0.169923 0.381634 0.124724 0.091 Uiso 1 1 calc R U . . .
H29C H 0.106562 0.342036 0.159679 0.091 Uiso 1 1 calc R U . . .
C30 C 0.20360(14) 0.24906(15) 0.06895(6) 0.0577(5) Uani 1 1 d . . . . .
H30A H 0.141749 0.251098 0.041148 0.087 Uiso 1 1 calc R U . . .
H30B H 0.235460 0.197416 0.064914 0.087 Uiso 1 1 calc R U . . .
H30C H 0.249648 0.292844 0.066801 0.087 Uiso 1 1 calc R U . . .
C31 C 0.7897(3) 0.2031(2) 0.15597(16) 0.0356(5) Uani 0.748(4) 1 d D U P A 1
C32 C 0.7324(2) 0.1770(2) 0.10008(9) 0.0581(9) Uani 0.748(4) 1 d D U P A 1
H32A H 0.780099 0.163761 0.079013 0.087 Uiso 0.748(4) 1 calc R U P A 1
H32B H 0.690257 0.220888 0.085484 0.087 Uiso 0.748(4) 1 calc R U P A 1
H32X H 0.689832 0.129687 0.099803 0.087 Uiso 0.748(4) 1 calc R U P A 1
C33 C 0.8468(2) 0.28098(16) 0.15686(11) 0.0532(7) Uani 0.748(4) 1 d D U P A 1
H33A H 0.891051 0.273915 0.133188 0.080 Uiso 0.748(4) 1 calc R U P A 1
H33B H 0.887225 0.296103 0.192383 0.080 Uiso 0.748(4) 1 calc R U P A 1
H33C H 0.799289 0.323378 0.145578 0.080 Uiso 0.748(4) 1 calc R U P A 1
C34 C 0.8652(3) 0.1371(2) 0.17364(16) 0.0590(10) Uani 0.748(4) 1 d D U P A 1
H34A H 0.910018 0.131029 0.150244 0.089 Uiso 0.748(4) 1 calc R U P A 1
H34B H 0.828819 0.086152 0.172603 0.089 Uiso 0.748(4) 1 calc R U P A 1
H34C H 0.904837 0.152044 0.209343 0.089 Uiso 0.748(4) 1 calc R U P A 1
C31B C 0.7829(10) 0.1882(6) 0.1528(5) 0.0356(5) Uani 0.252(4) 1 d D U P A 2
C32B C 0.7800(8) 0.2600(6) 0.1212(4) 0.072(2) Uani 0.252(4) 1 d D U P A 2
H3HA H 0.823409 0.250947 0.097319 0.108 Uiso 0.252(4) 1 calc R U P A 2
H3HB H 0.803608 0.308245 0.144797 0.108 Uiso 0.252(4) 1 calc R U P A 2
H3HC H 0.710908 0.267343 0.101125 0.108 Uiso 0.252(4) 1 calc R U P A 2
C33B C 0.8887(8) 0.1705(8) 0.1813(5) 0.061(3) Uani 0.252(4) 1 d D U P A 2
H3YA H 0.927960 0.156406 0.155893 0.091 Uiso 0.252(4) 1 calc R U P A 2
H3YB H 0.887670 0.125417 0.202584 0.091 Uiso 0.252(4) 1 calc R U P A 2
H3YC H 0.919246 0.218022 0.203825 0.091 Uiso 0.252(4) 1 calc R U P A 2
C34B C 0.7390(6) 0.1147(5) 0.1146(3) 0.054(2) Uani 0.252(4) 1 d D U P A 2
H3TA H 0.782939 0.102077 0.091325 0.081 Uiso 0.252(4) 1 calc R U P A 2
H3TB H 0.671997 0.126888 0.093851 0.081 Uiso 0.252(4) 1 calc R U P A 2
H3TC H 0.734125 0.068400 0.134354 0.081 Uiso 0.252(4) 1 calc R U P A 2
C35 C 0.75554(9) 0.24277(8) 0.33959(5) 0.0233(3) Uani 1 1 d . . . . .
C36 C 0.81399(10) 0.17906(8) 0.36012(5) 0.0250(3) Uani 1 1 d . . . . .
H36 H 0.817868 0.132349 0.337876 0.030 Uiso 1 1 calc R U . . .
C37 C 0.86632(10) 0.18260(8) 0.41217(5) 0.0256(3) Uani 1 1 d . . . . .
C38 C 0.86323(10) 0.25370(8) 0.44329(5) 0.0260(3) Uani 1 1 d . . . . .
H38 H 0.901203 0.257843 0.478631 0.031 Uiso 1 1 calc R U . . .
C39 C 0.80659(10) 0.31859(8) 0.42439(5) 0.0247(3) Uani 1 1 d . . . . .
C40 C 0.75065(10) 0.31085(8) 0.37249(5) 0.0251(3) Uani 1 1 d . . . . .
H40 H 0.708250 0.353104 0.359358 0.030 Uiso 1 1 calc R U . . .
C41 C 0.92667(11) 0.11200(8) 0.43646(5) 0.0304(3) Uani 1 1 d . . . . .
C42 C 0.91110(14) 0.03639(9) 0.39871(7) 0.0436(4) Uani 1 1 d . . . . .
H42A H 0.949061 -0.007508 0.416035 0.065 Uiso 1 1 calc R U . . .
H42B H 0.934719 0.046908 0.367953 0.065 Uiso 1 1 calc R U . . .
H42C H 0.839545 0.021234 0.387913 0.065 Uiso 1 1 calc R U . . .
C43 C 1.03865(13) 0.13446(10) 0.45231(8) 0.0487(4) Uani 1 1 d . . . . .
H43A H 1.076603 0.089345 0.468007 0.073 Uiso 1 1 calc R U . . .
H43B H 1.050488 0.181656 0.477699 0.073 Uiso 1 1 calc R U . . .
H43C H 1.060639 0.146784 0.421397 0.073 Uiso 1 1 calc R U . . .
C44 C 0.89246(16) 0.09292(11) 0.48485(7) 0.0507(5) Uani 1 1 d . . . . .
H44A H 0.926618 0.045238 0.499000 0.076 Uiso 1 1 calc R U . . .
H44B H 0.819705 0.082644 0.475249 0.076 Uiso 1 1 calc R U . . .
H44C H 0.909182 0.138678 0.511282 0.076 Uiso 1 1 calc R U . . .
C45 C 0.80381(11) 0.39642(8) 0.45895(5) 0.0296(3) Uani 1 1 d . . . . .
C46 C 0.88410(13) 0.39941(9) 0.51088(6) 0.0391(4) Uani 1 1 d . . . . .
H46A H 0.882785 0.451478 0.530521 0.059 Uiso 1 1 calc R U . . .
H46B H 0.950408 0.392359 0.504054 0.059 Uiso 1 1 calc R U . . .
H46C H 0.870421 0.356310 0.531269 0.059 Uiso 1 1 calc R U . . .
C47 C 0.70078(13) 0.40202(11) 0.47074(7) 0.0492(4) Uani 1 1 d . . . . .
H47A H 0.697632 0.452362 0.491869 0.074 Uiso 1 1 calc R U . . .
H47B H 0.690187 0.356486 0.489977 0.074 Uiso 1 1 calc R U . . .
H47C H 0.648486 0.400785 0.437934 0.074 Uiso 1 1 calc R U . . .
C48 C 0.82266(15) 0.46909(9) 0.43091(6) 0.0435(4) Uani 1 1 d . . . . .
H48A H 0.824336 0.518235 0.453951 0.065 Uiso 1 1 calc R U . . .
H48B H 0.768645 0.471872 0.399113 0.065 Uiso 1 1 calc R U . . .
H48C H 0.887100 0.463759 0.421708 0.065 Uiso 1 1 calc R U . . .
C49 C 0.45823(12) 0.45908(8) 0.28388(6) 0.0340(3) Uani 1 1 d . . . . .
H49A H 0.387923 0.438407 0.274908 0.041 Uiso 1 1 calc R U . . .
H49B H 0.502428 0.412356 0.289691 0.041 Uiso 1 1 calc R U . . .
C50 C 0.47700(13) 0.51278(9) 0.33441(6) 0.0382(3) Uani 1 1 d . . . . .
H50A H 0.440216 0.563277 0.328199 0.046 Uiso 1 1 calc R U . . .
H50B H 0.549537 0.526579 0.347168 0.046 Uiso 1 1 calc R U . . .
C51 C 0.44182(14) 0.46957(10) 0.37527(7) 0.0455(4) Uani 1 1 d . . . . .
H51A H 0.370011 0.453821 0.361545 0.055 Uiso 1 1 calc R U . . .
H51B H 0.480247 0.419917 0.381916 0.055 Uiso 1 1 calc R U . . .
C52 C 0.45515(19) 0.52108(13) 0.42588(8) 0.0618(5) Uani 1 1 d . . . . .
H52A H 0.433272 0.490542 0.451220 0.093 Uiso 1 1 calc R U . . .
H52B H 0.414756 0.569151 0.419793 0.093 Uiso 1 1 calc R U . . .
H52C H 0.526097 0.537071 0.439538 0.093 Uiso 1 1 calc R U . . .
C53 C 0.58000(12) 0.53662(9) 0.24986(7) 0.0391(4) Uani 1 1 d . . . . .
H53A H 0.585154 0.581466 0.277218 0.047 Uiso 1 1 calc R U . . .
H53B H 0.589252 0.559725 0.218172 0.047 Uiso 1 1 calc R U . . .
C54 C 0.66571(13) 0.47940(11) 0.26824(8) 0.0488(4) Uani 1 1 d . . . . .
H54A H 0.685021 0.483543 0.306867 0.059 Uiso 1 1 calc R U . . .
H54B H 0.641362 0.423592 0.256017 0.059 Uiso 1 1 calc R U . . .
C55 C 0.75453(16) 0.49568(13) 0.24954(9) 0.0588(5) Uani 1 1 d . . . . .
H55A H 0.773033 0.553473 0.257753 0.071 Uiso 1 1 calc R U . . .
H55B H 0.736690 0.484990 0.211092 0.071 Uiso 1 1 calc R U . . .
C56 C 0.84478(15) 0.44776(13) 0.27185(10) 0.0622(5) Uani 1 1 d . . . . .
H56A H 0.898382 0.459276 0.254983 0.093 Uiso 1 1 calc R U . . .
H56B H 0.826733 0.390346 0.265660 0.093 Uiso 1 1 calc R U . . .
H56C H 0.868173 0.462383 0.309464 0.093 Uiso 1 1 calc R U . . .
C57 C 0.46160(13) 0.43548(9) 0.19210(6) 0.0391(4) Uani 1 1 d . . . . .
H57A H 0.513883 0.394884 0.201191 0.047 Uiso 1 1 calc R U . . .
H57B H 0.395593 0.408064 0.187352 0.047 Uiso 1 1 calc R U . . .
C58 C 0.46644(17) 0.46645(11) 0.14067(7) 0.0518(4) Uani 1 1 d . . . . .
H58A H 0.407115 0.499479 0.128100 0.062 Uiso 1 1 calc R U . . .
H58B H 0.527138 0.501454 0.146393 0.062 Uiso 1 1 calc R U . . .
C59 C 0.4692(2) 0.40018(13) 0.09966(8) 0.0696(6) Uani 1 1 d . . . . .
H59A H 0.529453 0.368109 0.112227 0.084 Uiso 1 1 calc R U . . .
H59B H 0.409570 0.364379 0.095069 0.084 Uiso 1 1 calc R U . . .
C60 C 0.4713(2) 0.42743(15) 0.04774(8) 0.0688(6) Uani 1 1 d . . . . .
H60A H 0.466769 0.380565 0.022493 0.103 Uiso 1 1 calc R U . . .
H60B H 0.534103 0.457531 0.050879 0.103 Uiso 1 1 calc R U . . .
H60C H 0.414271 0.462075 0.035801 0.103 Uiso 1 1 calc R U . . .
C61 C 0.40193(12) 0.56672(8) 0.22370(6) 0.0367(3) Uani 1 1 d . . . . .
H61A H 0.415614 0.608625 0.253327 0.044 Uiso 1 1 calc R U . . .
H61B H 0.415345 0.591306 0.193365 0.044 Uiso 1 1 calc R U . . .
C62 C 0.29085(12) 0.54292(10) 0.21065(7) 0.0417(4) Uani 1 1 d . . . . .
H62A H 0.255204 0.573604 0.181485 0.050 Uiso 1 1 calc R U . . .
H62B H 0.283658 0.485321 0.197867 0.050 Uiso 1 1 calc R U . . .
C63 C 0.23804(13) 0.55557(11) 0.25435(8) 0.0479(4) Uani 1 1 d . . . . .
H63A H 0.259085 0.514120 0.279215 0.057 Uiso 1 1 calc R U . . .
H63B H 0.258250 0.608822 0.273461 0.057 Uiso 1 1 calc R U . . .
C64 C 0.12485(14) 0.55090(14) 0.23352(9) 0.0629(5) Uani 1 1 d . . . . .
H64A H 0.093119 0.558616 0.262647 0.094 Uiso 1 1 calc R U . . .
H64B H 0.104624 0.498121 0.214735 0.094 Uiso 1 1 calc R U . . .
H64C H 0.103633 0.592945 0.209701 0.094 Uiso 1 1 calc R U . . .
C65 C 0.36894(9) 0.76045(7) 0.24103(5) 0.0208(2) Uani 1 1 d . . . . .
C66 C 0.26342(10) 0.77261(7) 0.22859(5) 0.0231(3) Uani 1 1 d . . . . .
C67 C 0.21696(10) 0.77963(8) 0.26968(5) 0.0279(3) Uani 1 1 d . . . . .
H67 H 0.146805 0.788457 0.261423 0.033 Uiso 1 1 calc R U . . .
C68 C 0.26660(10) 0.77458(9) 0.32264(5) 0.0289(3) Uani 1 1 d . . . . .
C69 C 0.36882(10) 0.76060(8) 0.33430(5) 0.0257(3) Uani 1 1 d . . . . .
H69 H 0.404679 0.755223 0.369355 0.031 Uiso 1 1 calc R U . . .
C70 C 0.41911(9) 0.75440(7) 0.29456(5) 0.0216(2) Uani 1 1 d . . . . .
C71 C 0.52268(9) 0.74594(7) 0.29508(5) 0.0215(2) Uani 1 1 d . . . . .
C72 C 0.60855(10) 0.73800(8) 0.33556(5) 0.0240(3) Uani 1 1 d . . . . .
H72 H 0.602938 0.736858 0.370409 0.029 Uiso 1 1 calc R U . . .
C73 C 0.70162(10) 0.73182(8) 0.32480(5) 0.0244(3) Uani 1 1 d . . . . .
C74 C 0.70497(10) 0.73195(8) 0.27202(5) 0.0244(3) Uani 1 1 d . . . . .
H74 H 0.768771 0.727232 0.264543 0.029 Uiso 1 1 calc R U . . .
C75 C 0.62172(10) 0.73848(7) 0.23018(5) 0.0220(2) Uani 1 1 d . . . . .
C76 C 0.52650(9) 0.74801(7) 0.24193(5) 0.0204(2) Uani 1 1 d . . . . .
C77 C 0.19989(10) 0.77594(8) 0.17472(5) 0.0238(3) Uani 1 1 d . . . . .
C78 C 0.11796(10) 0.82623(8) 0.16474(5) 0.0258(3) Uani 1 1 d . . . . .
H78 H 0.106273 0.861210 0.192510 0.031 Uiso 1 1 calc R U . . .
C79 C 0.05259(10) 0.82684(8) 0.11529(5) 0.0274(3) Uani 1 1 d . . . . .
C80 C 0.07018(10) 0.77322(8) 0.07577(5) 0.0280(3) Uani 1 1 d . . . . .
H80 H 0.025039 0.771159 0.042120 0.034 Uiso 1 1 calc R U . . .
C81 C 0.15225(10) 0.72219(8) 0.08396(5) 0.0268(3) Uani 1 1 d . . . . .
C82 C 0.21758(10) 0.72585(8) 0.13320(5) 0.0249(3) Uani 1 1 d . . . . .
H82 H 0.275504 0.693773 0.138925 0.030 Uiso 1 1 calc R U . . .
C83 C -0.03262(11) 0.88751(9) 0.10613(6) 0.0351(3) Uani 1 1 d . . . . .
C84 C 0.01371(15) 0.97198(10) 0.11404(9) 0.0566(5) Uani 1 1 d . . . . .
H84A H -0.039771 1.011267 0.108234 0.085 Uiso 1 1 calc R U . . .
H84B H 0.054865 0.977475 0.089235 0.085 Uiso 1 1 calc R U . . .
H84C H 0.055845 0.981585 0.149746 0.085 Uiso 1 1 calc R U . . .
C85 C -0.10234(14) 0.87487(12) 0.05190(7) 0.0524(5) Uani 1 1 d . . . . .
H85A H -0.155261 0.914617 0.048087 0.079 Uiso 1 1 calc R U . . .
H85B H -0.132733 0.820683 0.046670 0.079 Uiso 1 1 calc R U . . .
H85C H -0.064105 0.881133 0.025857 0.079 Uiso 1 1 calc R U . . .
C86 C -0.09660(14) 0.87945(13) 0.14556(8) 0.0552(5) Uani 1 1 d . . . . .
H86A H -0.149207 0.919486 0.140268 0.083 Uiso 1 1 calc R U . . .
H86B H -0.053719 0.888265 0.181141 0.083 Uiso 1 1 calc R U . . .
H86C H -0.127552 0.825457 0.140337 0.083 Uiso 1 1 calc R U . . .
C87 C 0.1686(2) 0.66498(19) 0.03914(13) 0.0317(5) Uani 0.799(3) 1 d D U P B 1
C88 C 0.17333(17) 0.71118(14) -0.00752(8) 0.0432(5) Uani 0.799(3) 1 d D U P B 1
H88A H 0.183717 0.673581 -0.035866 0.065 Uiso 0.799(3) 1 calc R U P B 1
H88B H 0.229142 0.750668 0.002829 0.065 Uiso 0.799(3) 1 calc R U P B 1
H88C H 0.110190 0.738934 -0.019464 0.065 Uiso 0.799(3) 1 calc R U P B 1
C89 C 0.07887(16) 0.60517(13) 0.02259(9) 0.0462(6) Uani 0.799(3) 1 d D U P B 1
H89A H 0.086706 0.568639 -0.006821 0.069 Uiso 0.799(3) 1 calc R U P B 1
H89B H 0.016619 0.634611 0.012077 0.069 Uiso 0.799(3) 1 calc R U P B 1
H89C H 0.076068 0.574106 0.051963 0.069 Uiso 0.799(3) 1 calc R U P B 1
C90 C 0.26480(16) 0.61758(13) 0.05438(8) 0.0407(5) Uani 0.799(3) 1 d D U P B 1
H90A H 0.272416 0.582938 0.024103 0.061 Uiso 0.799(3) 1 calc R U P B 1
H90B H 0.261032 0.584419 0.082649 0.061 Uiso 0.799(3) 1 calc R U P B 1
H90C H 0.322628 0.654991 0.066155 0.061 Uiso 0.799(3) 1 calc R U P B 1
C87B C 0.1586(8) 0.6530(8) 0.0410(5) 0.0317(5) Uani 0.201(3) 1 d D U P B 2
C88B C 0.2586(7) 0.6689(7) 0.0281(4) 0.059(2) Uani 0.201(3) 1 d D U P B 2
H88D H 0.270996 0.625178 0.003758 0.089 Uiso 0.201(3) 1 calc R U P B 2
H88E H 0.312788 0.671910 0.060185 0.089 Uiso 0.201(3) 1 calc R U P B 2
H88F H 0.256181 0.719869 0.011983 0.089 Uiso 0.201(3) 1 calc R U P B 2
C89B C 0.0757(7) 0.6541(5) -0.0097(3) 0.046(2) Uani 0.201(3) 1 d D U P B 2
H89D H 0.088128 0.612697 -0.035522 0.070 Uiso 0.201(3) 1 calc R U P B 2
H89E H 0.075578 0.706911 -0.023245 0.070 Uiso 0.201(3) 1 calc R U P B 2
H89F H 0.010508 0.643220 -0.002726 0.070 Uiso 0.201(3) 1 calc R U P B 2
C90B C 0.1585(8) 0.5704(5) 0.0617(3) 0.053(2) Uani 0.201(3) 1 d D U P B 2
H90D H 0.163599 0.528836 0.034297 0.079 Uiso 0.201(3) 1 calc R U P B 2
H90E H 0.095940 0.561927 0.072022 0.079 Uiso 0.201(3) 1 calc R U P B 2
H90F H 0.215764 0.567439 0.091949 0.079 Uiso 0.201(3) 1 calc R U P B 2
C91 C 0.20456(16) 0.78044(13) 0.36343(8) 0.0338(5) Uani 0.859(3) 1 d D U P C 1
C92 C 0.1506(2) 0.86103(16) 0.36072(9) 0.0497(6) Uani 0.859(3) 1 d D U P C 1
H92A H 0.111571 0.865728 0.386975 0.075 Uiso 0.859(3) 1 calc R U P C 1
H92B H 0.105417 0.863361 0.325920 0.075 Uiso 0.859(3) 1 calc R U P C 1
H92C H 0.200343 0.905313 0.367535 0.075 Uiso 0.859(3) 1 calc R U P C 1
C93 C 0.12596(16) 0.71218(15) 0.35312(9) 0.0509(6) Uani 0.859(3) 1 d D U P C 1
H93A H 0.087194 0.717635 0.379467 0.076 Uiso 0.859(3) 1 calc R U P C 1
H93B H 0.159543 0.660513 0.354939 0.076 Uiso 0.859(3) 1 calc R U P C 1
H93C H 0.080724 0.714599 0.318355 0.076 Uiso 0.859(3) 1 calc R U P C 1
C94 C 0.27094(15) 0.77740(15) 0.41856(7) 0.0451(5) Uani 0.859(3) 1 d D U P C 1
H94A H 0.229262 0.781837 0.443588 0.068 Uiso 0.859(3) 1 calc R U P C 1
H94B H 0.320314 0.822051 0.426352 0.068 Uiso 0.859(3) 1 calc R U P C 1
H94C H 0.305912 0.726362 0.421194 0.068 Uiso 0.859(3) 1 calc R U P C 1
C91B C 0.2213(9) 0.8037(7) 0.3693(5) 0.0338(5) Uani 0.141(3) 1 d D U P C 2
C92B C 0.1112(9) 0.8241(10) 0.3481(5) 0.052(3) Uani 0.141(3) 1 d D U P C 2
HH2A H 0.082223 0.841320 0.377262 0.077 Uiso 0.141(3) 1 calc R U P C 2
HH2B H 0.074036 0.776478 0.328524 0.077 Uiso 0.141(3) 1 calc R U P C 2
HH2C H 0.106629 0.867543 0.325040 0.077 Uiso 0.141(3) 1 calc R U P C 2
C93B C 0.2268(10) 0.7301(7) 0.3994(5) 0.049(3) Uani 0.141(3) 1 d D U P C 2
HQ3A H 0.192974 0.740222 0.427541 0.073 Uiso 0.141(3) 1 calc R U P C 2
HQ3B H 0.297301 0.718029 0.414289 0.073 Uiso 0.141(3) 1 calc R U P C 2
HQ3C H 0.193761 0.684259 0.375831 0.073 Uiso 0.141(3) 1 calc R U P C 2
C94B C 0.2754(9) 0.8746(7) 0.4060(5) 0.050(3) Uani 0.141(3) 1 d D U P C 2
HW4A H 0.252664 0.878067 0.438187 0.075 Uiso 0.141(3) 1 calc R U P C 2
HW4B H 0.260221 0.924543 0.388900 0.075 Uiso 0.141(3) 1 calc R U P C 2
HW4C H 0.348030 0.866632 0.414338 0.075 Uiso 0.141(3) 1 calc R U P C 2
C95 C 0.79940(10) 0.72885(9) 0.36784(5) 0.0300(3) Uani 1 1 d . . . . .
C96 C 0.86065(13) 0.65603(11) 0.35624(7) 0.0437(4) Uani 1 1 d . . . . .
H96A H 0.922107 0.654360 0.384345 0.066 Uiso 1 1 calc R U . . .
H96B H 0.878320 0.660733 0.323076 0.066 Uiso 1 1 calc R U . . .
H96C H 0.820567 0.606591 0.353911 0.066 Uiso 1 1 calc R U . . .
C97 C 0.77905(13) 0.72002(13) 0.42121(6) 0.0469(4) Uani 1 1 d . . . . .
H97A H 0.842721 0.713770 0.447039 0.070 Uiso 1 1 calc R U . . .
H97B H 0.735480 0.672617 0.419018 0.070 Uiso 1 1 calc R U . . .
H97C H 0.745932 0.768020 0.431750 0.070 Uiso 1 1 calc R U . . .
C98 C 0.86071(13) 0.80610(11) 0.37082(8) 0.0487(4) Uani 1 1 d . . . . .
H98A H 0.923621 0.804276 0.397927 0.073 Uiso 1 1 calc R U . . .
H98B H 0.822212 0.852166 0.379356 0.073 Uiso 1 1 calc R U . . .
H98C H 0.875712 0.811538 0.337078 0.073 Uiso 1 1 calc R U . . .
C99 C 0.63627(10) 0.73265(8) 0.17634(5) 0.0238(3) Uani 1 1 d . . . . .
C100 C 0.70501(10) 0.67856(8) 0.16307(5) 0.0270(3) Uani 1 1 d . . . . .
H100 H 0.739057 0.644518 0.188406 0.032 Uiso 1 1 calc R U . . .
C101 C 0.72539(10) 0.67273(8) 0.11420(5) 0.0281(3) Uani 1 1 d . . . . .
C102 C 0.67554(10) 0.72394(9) 0.07792(5) 0.0295(3) Uani 1 1 d . . . . .
H102 H 0.689665 0.721920 0.044635 0.035 Uiso 1 1 calc R U . . .
C103 C 0.60548(10) 0.77811(8) 0.08906(5) 0.0282(3) Uani 1 1 d . . . . .
C104 C 0.58536(10) 0.78064(8) 0.13822(5) 0.0271(3) Uani 1 1 d . . . . .
H104 H 0.535926 0.815854 0.145769 0.033 Uiso 1 1 calc R U . . .
C105 C 0.79884(12) 0.61002(9) 0.10124(6) 0.0353(3) Uani 1 1 d . . . . .
C106 C 0.75043(17) 0.52612(11) 0.09789(9) 0.0573(5) Uani 1 1 d . . . . .
H10A H 0.795997 0.485438 0.089179 0.086 Uiso 1 1 calc R U . . .
H10B H 0.687060 0.522508 0.070775 0.086 Uiso 1 1 calc R U . . .
H10C H 0.737320 0.516870 0.131567 0.086 Uiso 1 1 calc R U . . .
C107 C 0.89780(15) 0.61648(14) 0.14297(8) 0.0617(6) Uani 1 1 d . . . . .
H10D H 0.943974 0.576657 0.133854 0.093 Uiso 1 1 calc R U . . .
H10E H 0.885649 0.606429 0.176738 0.093 Uiso 1 1 calc R U . . .
H10F H 0.927479 0.670497 0.145192 0.093 Uiso 1 1 calc R U . . .
C108 C 0.82159(15) 0.61922(11) 0.04863(7) 0.0487(4) Uani 1 1 d . . . . .
H10G H 0.869362 0.578569 0.042491 0.073 Uiso 1 1 calc R U . . .
H10H H 0.850691 0.672920 0.048762 0.073 Uiso 1 1 calc R U . . .
H10I H 0.759328 0.612082 0.020865 0.073 Uiso 1 1 calc R U . . .
C109 C 0.54865(11) 0.83282(10) 0.04846(6) 0.0348(3) Uani 1 1 d . . . . .
C110 C 0.58774(14) 0.82878(12) -0.00095(6) 0.0487(4) Uani 1 1 d . . . . .
H11A H 0.551372 0.866638 -0.024771 0.073 Uiso 1 1 calc R U . . .
H11B H 0.577212 0.774176 -0.018181 0.073 Uiso 1 1 calc R U . . .
H11C H 0.659594 0.842943 0.008583 0.073 Uiso 1 1 calc R U . . .
C111 C 0.55815(15) 0.91989(10) 0.07183(7) 0.0476(4) Uani 1 1 d . . . . .
H11D H 0.520406 0.954238 0.045924 0.071 Uiso 1 1 calc R U . . .
H11E H 0.629042 0.937146 0.081865 0.071 Uiso 1 1 calc R U . . .
H11F H 0.531106 0.924197 0.102697 0.071 Uiso 1 1 calc R U . . .
C112 C 0.43825(12) 0.80504(12) 0.03243(6) 0.0445(4) Uani 1 1 d . . . . .
H11G H 0.399223 0.842196 0.008971 0.067 Uiso 1 1 calc R U . . .
H11H H 0.412514 0.804163 0.063594 0.067 Uiso 1 1 calc R U . . .
H11I H 0.432309 0.750964 0.014460 0.067 Uiso 1 1 calc R U . . .
C113 C 0.32912(12) 1.06892(8) 0.26035(6) 0.0356(3) Uani 1 1 d . . . . .
H11J H 0.315310 1.103829 0.231115 0.043 Uiso 1 1 calc R U . . .
H11K H 0.361349 1.102973 0.292543 0.043 Uiso 1 1 calc R U . . .
C114 C 0.22987(15) 1.03590(10) 0.26606(8) 0.0477(4) Uani 1 1 d . . . . .
H11L H 0.193006 1.007641 0.232439 0.057 Uiso 1 1 calc R U . . .
H11M H 0.243159 0.996241 0.292554 0.057 Uiso 1 1 calc R U . . .
C115 C 0.16502(14) 1.10104(10) 0.28204(8) 0.0477(4) Uani 1 1 d . . . . .
H11N H 0.203317 1.131056 0.314715 0.057 Uiso 1 1 calc R U . . .
H11O H 0.149107 1.139219 0.254675 0.057 Uiso 1 1 calc R U . . .
C116 C 0.06825(16) 1.06854(12) 0.29040(9) 0.0580(5) Uani 1 1 d . . . . .
H11P H 0.029270 1.113115 0.300623 0.087 Uiso 1 1 calc R U . . .
H11Q H 0.083431 1.031649 0.318041 0.087 Uiso 1 1 calc R U . . .
H11R H 0.029224 1.039745 0.257968 0.087 Uiso 1 1 calc R U . . .
C117 C 0.35735(12) 0.95367(8) 0.20058(6) 0.0346(3) Uani 1 1 d . . . . .
H11S H 0.295034 0.927430 0.204120 0.042 Uiso 1 1 calc R U . . .
H11T H 0.404841 0.910739 0.196572 0.042 Uiso 1 1 calc R U . . .
C118 C 0.33261(13) 0.99749(9) 0.15128(6) 0.0391(4) Uani 1 1 d . . . . .
H11U H 0.284290 1.040176 0.154356 0.047 Uiso 1 1 calc R U . . .
H11V H 0.394432 1.023174 0.146678 0.047 Uiso 1 1 calc R U . . .
C119 C 0.28789(13) 0.93940(10) 0.10443(6) 0.0390(3) Uani 1 1 d . . . . .
H11W H 0.225662 0.914584 0.109154 0.047 Uiso 1 1 calc R U . . .
H11X H 0.335776 0.895987 0.102339 0.047 Uiso 1 1 calc R U . . .
C120 C 0.26356(17) 0.97940(13) 0.05347(7) 0.0552(5) Uani 1 1 d . . . . .
H12A H 0.236667 0.938965 0.024363 0.083 Uiso 1 1 calc R U . . .
H12B H 0.324789 1.004378 0.048631 0.083 Uiso 1 1 calc R U . . .
H12C H 0.213550 1.020619 0.054574 0.083 Uiso 1 1 calc R U . . .
C121 C 0.49713(13) 1.04914(10) 0.24666(8) 0.0476(4) Uani 1 1 d . U . . .
HR1W H 0.527778 1.075598 0.281835 0.057 Uiso 0.595(7) 1 calc R U P D 1
HR1X H 0.474901 1.092731 0.223590 0.057 Uiso 0.595(7) 1 calc R U P D 1
HS1W H 0.482308 1.083888 0.217343 0.057 Uiso 0.405(7) 1 calc R U P D 2
HS1X H 0.527234 1.082740 0.279374 0.057 Uiso 0.405(7) 1 calc R U P D 2
C122 C 0.5845(4) 1.0067(3) 0.22757(18) 0.0485(10) Uani 0.595(7) 1 d . U P D 1
H122 H 0.572316 0.948072 0.226623 0.058 Uiso 0.595(7) 1 calc R U P D 1
H1R2 H 0.577278 1.019256 0.191051 0.058 Uiso 0.595(7) 1 calc R U P D 1
C123 C 0.6744(2) 1.0209(2) 0.25141(17) 0.0468(10) Uani 0.595(7) 1 d . U P D 1
H123 H 0.679426 1.021447 0.289264 0.056 Uiso 0.595(7) 1 calc R U P D 1
H1E3 H 0.692759 1.075634 0.244636 0.056 Uiso 0.595(7) 1 calc R U P D 1
C124 C 0.7504(9) 0.9648(8) 0.2387(5) 0.060(2) Uani 0.595(7) 1 d . U P D 1
H12D H 0.816658 0.991783 0.248474 0.090 Uiso 0.595(7) 1 calc R U P D 1
H12E H 0.732281 0.948458 0.201229 0.090 Uiso 0.595(7) 1 calc R U P D 1
H12F H 0.752315 0.917165 0.258201 0.090 Uiso 0.595(7) 1 calc R U P D 1
C222 C 0.5671(4) 0.9831(3) 0.2374(2) 0.0296(10) Uani 0.405(7) 1 d . U P D 2
H22D H 0.533725 0.931746 0.240524 0.036 Uiso 0.405(7) 1 calc R U P D 2
H22E H 0.569451 0.983006 0.200417 0.036 Uiso 0.405(7) 1 calc R U P D 2
C223 C 0.6696(4) 0.9796(4) 0.2676(2) 0.0496(14) Uani 0.405(7) 1 d . U P D 2
H22F H 0.667513 0.943108 0.294876 0.060 Uiso 0.405(7) 1 calc R U P D 2
H22G H 0.685830 1.033767 0.285963 0.060 Uiso 0.405(7) 1 calc R U P D 2
C224 C 0.7630(12) 0.9560(11) 0.2487(6) 0.044(2) Uani 0.405(7) 1 d . U P D 2
H22H H 0.817522 0.944267 0.278610 0.066 Uiso 0.405(7) 1 calc R U P D 2
H22I H 0.783983 1.000480 0.231587 0.066 Uiso 0.405(7) 1 calc R U P D 2
H22J H 0.747178 0.908257 0.223858 0.066 Uiso 0.405(7) 1 calc R U P D 2
C125 C 0.4373(4) 0.9523(4) 0.29275(16) 0.0428(13) Uani 0.625(4) 1 d D U P E 1
H12G H 0.505794 0.934521 0.292591 0.051 Uiso 0.625(4) 1 calc R U P E 1
H12H H 0.392561 0.903917 0.285835 0.051 Uiso 0.625(4) 1 calc R U P E 1
C126 C 0.4390(3) 0.99596(16) 0.35108(10) 0.0401(7) Uani 0.625(4) 1 d D U P E 1
H12I H 0.466093 1.051682 0.354333 0.048 Uiso 0.625(4) 1 calc R U P E 1
H12J H 0.369851 0.998111 0.355642 0.048 Uiso 0.625(4) 1 calc R U P E 1
C127 C 0.5042(3) 0.94873(18) 0.39289(11) 0.0425(7) Uani 0.625(4) 1 d D U P E 1
H12K H 0.500209 0.972641 0.427620 0.051 Uiso 0.625(4) 1 calc R U P E 1
H12L H 0.477426 0.892793 0.388647 0.051 Uiso 0.625(4) 1 calc R U P E 1
C128 C 0.6125(3) 0.9476(2) 0.39084(15) 0.0596(10) Uani 0.625(4) 1 d D U P E 1
H12M H 0.651456 0.918504 0.419508 0.089 Uiso 0.625(4) 1 calc R U P E 1
H12N H 0.639148 1.002801 0.394241 0.089 Uiso 0.625(4) 1 calc R U P E 1
H12O H 0.617520 0.920620 0.357454 0.089 Uiso 0.625(4) 1 calc R U P E 1
C225 C 0.4090(5) 0.9478(5) 0.2980(3) 0.0287(15) Uani 0.375(4) 1 d D U P E 2
H22K H 0.429613 0.893016 0.288759 0.034 Uiso 0.375(4) 1 calc R U P E 2
H22L H 0.344154 0.944563 0.307574 0.034 Uiso 0.375(4) 1 calc R U P E 2
C226 C 0.4956(4) 0.9954(2) 0.34468(17) 0.0371(10) Uani 0.375(4) 1 d D U P E 2
H22M H 0.541457 1.025347 0.329125 0.045 Uiso 0.375(4) 1 calc R U P E 2
H22N H 0.463471 1.034866 0.364803 0.045 Uiso 0.375(4) 1 calc R U P E 2
C227 C 0.5560(5) 0.9380(3) 0.38138(18) 0.0410(12) Uani 0.375(4) 1 d D U P E 2
H22O H 0.509614 0.898845 0.389952 0.049 Uiso 0.375(4) 1 calc R U P E 2
H22P H 0.601286 0.907710 0.363581 0.049 Uiso 0.375(4) 1 calc R U P E 2
C228 C 0.6176(4) 0.9819(3) 0.43127(19) 0.0529(14) Uani 0.375(4) 1 d D U P E 2
H22Q H 0.662206 0.944114 0.451685 0.079 Uiso 0.375(4) 1 calc R U P E 2
H22R H 0.572743 1.004952 0.451655 0.079 Uiso 0.375(4) 1 calc R U P E 2
H22S H 0.657897 1.024930 0.422805 0.079 Uiso 0.375(4) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C12 1.3707(16) . ?
N1 C1 1.3713(16) . ?
N2 C53 1.504(2) . ?
N2 C49 1.5183(19) . ?
N2 C57 1.5242(19) . ?
N2 C61 1.5243(17) . ?
N3 C76 1.3761(16) . ?
N3 C65 1.3762(16) . ?
N4 C125 1.478(6) . ?
N4 C121 1.515(2) . ?
N4 C117 1.5168(18) . ?
N4 C113 1.5174(19) . ?
N4 C225 1.636(9) . ?
C1 C2 1.4279(17) . ?
C1 C6 1.4333(17) . ?
C2 C3 1.3929(17) . ?
C2 C13 1.4819(17) . ?
C3 C4 1.4114(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3907(18) . ?
C4 C27 1.5349(18) . ?
C5 C6 1.3971(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.4357(18) . ?
C7 C8 1.4009(18) . ?
C7 C12 1.4297(17) . ?
C8 C9 1.3832(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.4146(19) . ?
C9 C31 1.532(5) . ?
C9 C31B 1.559(16) . ?
C10 C11 1.3862(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.4154(18) . ?
C11 C35 1.4877(17) . ?
C13 C18 1.3988(17) . ?
C13 C14 1.4041(17) . ?
C14 C15 1.3862(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.4024(18) . ?
C15 C19 1.5338(19) . ?
C16 C17 1.3858(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3950(18) . ?
C17 C23 1.5320(18) . ?
C18 H18 0.9500 . ?
C19 C22 1.524(3) . ?
C19 C20 1.531(2) . ?
C19 C21 1.539(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.531(2) . ?
C23 C26 1.536(2) . ?
C23 C25 1.536(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.519(2) . ?
C27 C29 1.520(2) . ?
C27 C28 1.534(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.513(4) . ?
C31 C32 1.523(4) . ?
C31 C34 1.539(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32X 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C33B 1.505(10) . ?
C31B C32B 1.514(9) . ?
C31B C34B 1.546(9) . ?
C32B H3HA 0.9800 . ?
C32B H3HB 0.9800 . ?
C32B H3HC 0.9800 . ?
C33B H3YA 0.9800 . ?
C33B H3YB 0.9800 . ?
C33B H3YC 0.9800 . ?
C34B H3TA 0.9800 . ?
C34B H3TB 0.9800 . ?
C34B H3TC 0.9800 . ?
C35 C40 1.3897(18) . ?
C35 C36 1.4000(17) . ?
C36 C37 1.3862(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.3983(18) . ?
C37 C41 1.5367(17) . ?
C38 C39 1.3911(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.3959(18) . ?
C39 C45 1.5360(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.527(2) . ?
C41 C43 1.529(2) . ?
C41 C44 1.531(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.528(2) . ?
C45 C47 1.529(2) . ?
C45 C46 1.533(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.517(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.524(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.506(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.530(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.462(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.501(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.516(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.497(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.494(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.524(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.519(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.516(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.4257(17) . ?
C65 C70 1.4287(17) . ?
C66 C67 1.3947(18) . ?
C66 C77 1.4837(17) . ?
C67 C68 1.4111(19) . ?
C67 H67 0.9500 . ?
C68 C69 1.3879(19) . ?
C68 C91 1.537(3) . ?
C68 C91B 1.566(15) . ?
C69 C70 1.3982(18) . ?
C69 H69 0.9500 . ?
C70 C71 1.4298(18) . ?
C71 C72 1.3992(17) . ?
C71 C76 1.4295(17) . ?
C72 C73 1.3834(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.4146(18) . ?
C73 C95 1.5360(18) . ?
C74 C75 1.3937(18) . ?
C74 H74 0.9500 . ?
C75 C76 1.4282(18) . ?
C75 C99 1.4890(17) . ?
C77 C78 1.3941(17) . ?
C77 C82 1.4012(18) . ?
C78 C79 1.3944(18) . ?
C78 H78 0.9500 . ?
C79 C80 1.3932(19) . ?
C79 C83 1.5397(18) . ?
C80 C81 1.4023(18) . ?
C80 H80 0.9500 . ?
C81 C82 1.3856(18) . ?
C81 C87 1.528(4) . ?
C81 C87B 1.576(16) . ?
C82 H82 0.9500 . ?
C83 C85 1.515(2) . ?
C83 C84 1.522(2) . ?
C83 C86 1.541(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.527(3) . ?
C87 C90 1.529(3) . ?
C87 C89 1.536(3) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C87B C88B 1.526(9) . ?
C87B C90B 1.527(9) . ?
C87B C89B 1.532(9) . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C91 C94 1.524(3) . ?
C91 C93 1.528(3) . ?
C91 C92 1.539(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C91B C93B 1.513(10) . ?
C91B C92B 1.529(9) . ?
C91B C94B 1.533(9) . ?
C92B HH2A 0.9800 . ?
C92B HH2B 0.9800 . ?
C92B HH2C 0.9800 . ?
C93B HQ3A 0.9800 . ?
C93B HQ3B 0.9800 . ?
C93B HQ3C 0.9800 . ?
C94B HW4A 0.9800 . ?
C94B HW4B 0.9800 . ?
C94B HW4C 0.9800 . ?
C95 C98 1.524(2) . ?
C95 C97 1.531(2) . ?
C95 C96 1.538(2) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C104 1.3931(18) . ?
C99 C100 1.4001(18) . ?
C100 C101 1.3916(19) . ?
C100 H100 0.9500 . ?
C101 C102 1.3927(19) . ?
C101 C105 1.5378(18) . ?
C102 C103 1.3945(19) . ?
C102 H102 0.9500 . ?
C103 C104 1.3990(18) . ?
C103 C109 1.5345(19) . ?
C104 H104 0.9500 . ?
C105 C107 1.522(2) . ?
C105 C108 1.526(2) . ?
C105 C106 1.535(3) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 C111 1.526(2) . ?
C109 C112 1.530(2) . ?
C109 C110 1.535(2) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 C114 1.518(2) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C114 C115 1.512(2) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C115 C116 1.510(3) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C116 H11R 0.9800 . ?
C117 C118 1.517(2) . ?
C117 H11S 0.9900 . ?
C117 H11T 0.9900 . ?
C118 C119 1.511(2) . ?
C118 H11U 0.9900 . ?
C118 H11V 0.9900 . ?
C119 C120 1.521(2) . ?
C119 H11W 0.9900 . ?
C119 H11X 0.9900 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C222 1.514(6) . ?
C121 C122 1.569(5) . ?
C121 HR1W 0.9900 . ?
C121 HR1X 0.9900 . ?
C121 HS1W 0.9900 . ?
C121 HS1X 0.9900 . ?
C122 C123 1.252(6) . ?
C122 H122 0.9900 . ?
C122 H1R2 0.9900 . ?
C123 C124 1.491(12) . ?
C123 H123 0.9900 . ?
C123 H1E3 0.9900 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C222 C223 1.442(8) . ?
C222 H22D 0.9900 . ?
C222 H22E 0.9900 . ?
C223 C224 1.534(16) . ?
C223 H22F 0.9900 . ?
C223 H22G 0.9900 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C224 H22J 0.9800 . ?
C125 C126 1.653(4) . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C126 C127 1.520(4) . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C127 C128 1.506(5) . ?
C127 H12K 0.9900 . ?
C127 H12L 0.9900 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C225 C226 1.638(6) . ?
C225 H22K 0.9900 . ?
C225 H22L 0.9900 . ?
C226 C227 1.522(6) . ?
C226 H22M 0.9900 . ?
C226 H22N 0.9900 . ?
C227 C228 1.512(5) . ?
C227 H22O 0.9900 . ?
C227 H22P 0.9900 . ?
C228 H22Q 0.9800 . ?
C228 H22R 0.9800 . ?
C228 H22S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N1 C1 104.15(10) . . ?
C53 N2 C49 111.37(12) . . ?
C53 N2 C57 110.10(12) . . ?
C49 N2 C57 107.30(10) . . ?
C53 N2 C61 107.39(11) . . ?
C49 N2 C61 110.49(12) . . ?
C57 N2 C61 110.21(11) . . ?
C76 N3 C65 104.35(10) . . ?
C125 N4 C121 104.6(2) . . ?
C125 N4 C117 107.9(2) . . ?
C121 N4 C117 110.63(13) . . ?
C125 N4 C113 115.4(2) . . ?
C121 N4 C113 107.75(11) . . ?
C117 N4 C113 110.31(11) . . ?
C121 N4 C225 119.0(3) . . ?
C117 N4 C225 105.8(3) . . ?
C113 N4 C225 103.0(3) . . ?
N1 C1 C2 128.15(11) . . ?
N1 C1 C6 113.02(11) . . ?
C2 C1 C6 118.82(11) . . ?
C3 C2 C1 116.80(11) . . ?
C3 C2 C13 120.34(11) . . ?
C1 C2 C13 122.78(11) . . ?
C2 C3 C4 124.80(12) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 117.85(11) . . ?
C5 C4 C27 123.10(11) . . ?
C3 C4 C27 119.04(11) . . ?
C4 C5 C6 119.90(11) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.75(11) . . ?
C5 C6 C7 133.35(11) . . ?
C1 C6 C7 104.85(10) . . ?
C8 C7 C12 121.45(11) . . ?
C8 C7 C6 133.97(12) . . ?
C12 C7 C6 104.58(10) . . ?
C9 C8 C7 120.05(12) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 117.94(12) . . ?
C8 C9 C31 123.03(18) . . ?
C10 C9 C31 118.86(18) . . ?
C8 C9 C31B 119.4(4) . . ?
C10 C9 C31B 122.4(4) . . ?
C11 C10 C9 124.09(13) . . ?
C11 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C10 C11 C12 117.76(11) . . ?
C10 C11 C35 119.44(11) . . ?
C12 C11 C35 122.77(11) . . ?
N1 C12 C11 127.88(11) . . ?
N1 C12 C7 113.40(11) . . ?
C11 C12 C7 118.69(11) . . ?
C18 C13 C14 117.98(11) . . ?
C18 C13 C2 121.49(11) . . ?
C14 C13 C2 120.49(11) . . ?
C15 C14 C13 121.40(12) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 118.55(12) . . ?
C14 C15 C19 122.11(12) . . ?
C16 C15 C19 119.33(12) . . ?
C17 C16 C15 121.95(12) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 118.00(12) . . ?
C16 C17 C23 122.35(12) . . ?
C18 C17 C23 119.65(12) . . ?
C17 C18 C13 122.06(12) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C22 C19 C20 109.18(14) . . ?
C22 C19 C15 108.91(14) . . ?
C20 C19 C15 111.92(12) . . ?
C22 C19 C21 109.82(16) . . ?
C20 C19 C21 107.74(14) . . ?
C15 C19 C21 109.26(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C17 112.14(11) . . ?
C24 C23 C26 108.04(12) . . ?
C17 C23 C26 109.44(11) . . ?
C24 C23 C25 108.16(12) . . ?
C17 C23 C25 109.13(11) . . ?
C26 C23 C25 109.90(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C29 108.85(15) . . ?
C30 C27 C28 107.56(15) . . ?
C29 C27 C28 108.68(15) . . ?
C30 C27 C4 112.22(12) . . ?
C29 C27 C4 110.06(12) . . ?
C28 C27 C4 109.37(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 109.3(3) . . ?
C33 C31 C9 110.8(3) . . ?
C32 C31 C9 111.2(3) . . ?
C33 C31 C34 108.9(3) . . ?
C32 C31 C34 106.7(3) . . ?
C9 C31 C34 109.8(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32X 109.5 . . ?
H32A C32 H32X 109.5 . . ?
H32B C32 H32X 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33B C31B C32B 111.6(10) . . ?
C33B C31B C34B 108.5(9) . . ?
C32B C31B C34B 107.8(9) . . ?
C33B C31B C9 110.9(9) . . ?
C32B C31B C9 104.7(8) . . ?
C34B C31B C9 113.3(8) . . ?
C31B C32B H3HA 109.5 . . ?
C31B C32B H3HB 109.5 . . ?
H3HA C32B H3HB 109.5 . . ?
C31B C32B H3HC 109.5 . . ?
H3HA C32B H3HC 109.5 . . ?
H3HB C32B H3HC 109.5 . . ?
C31B C33B H3YA 109.5 . . ?
C31B C33B H3YB 109.5 . . ?
H3YA C33B H3YB 109.5 . . ?
C31B C33B H3YC 109.5 . . ?
H3YA C33B H3YC 109.5 . . ?
H3YB C33B H3YC 109.5 . . ?
C31B C34B H3TA 109.5 . . ?
C31B C34B H3TB 109.5 . . ?
H3TA C34B H3TB 109.5 . . ?
C31B C34B H3TC 109.5 . . ?
H3TA C34B H3TC 109.5 . . ?
H3TB C34B H3TC 109.5 . . ?
C40 C35 C36 118.71(12) . . ?
C40 C35 C11 122.09(11) . . ?
C36 C35 C11 119.14(11) . . ?
C37 C36 C35 121.48(12) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 117.90(11) . . ?
C36 C37 C41 122.66(12) . . ?
C38 C37 C41 119.44(11) . . ?
C39 C38 C37 122.41(12) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 117.79(12) . . ?
C38 C39 C45 121.95(12) . . ?
C40 C39 C45 120.26(11) . . ?
C35 C40 C39 121.54(11) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C43 108.29(13) . . ?
C42 C41 C44 108.28(13) . . ?
C43 C41 C44 109.36(14) . . ?
C42 C41 C37 112.09(11) . . ?
C43 C41 C37 109.91(12) . . ?
C44 C41 C37 108.87(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 C47 109.76(13) . . ?
C48 C45 C46 107.47(13) . . ?
C47 C45 C46 108.34(13) . . ?
C48 C45 C39 110.04(11) . . ?
C47 C45 C39 108.94(12) . . ?
C46 C45 C39 112.25(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N2 114.77(12) . . ?
C50 C49 H49A 108.6 . . ?
N2 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
N2 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C49 C50 C51 109.73(13) . . ?
C49 C50 H50A 109.7 . . ?
C51 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C51 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C52 C51 C50 112.24(15) . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C50 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N2 C53 C54 115.42(12) . . ?
N2 C53 H53A 108.4 . . ?
C54 C53 H53A 108.4 . . ?
N2 C53 H53B 108.4 . . ?
C54 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
C55 C54 C53 113.48(14) . . ?
C55 C54 H54A 108.9 . . ?
C53 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C53 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 C56 115.29(17) . . ?
C54 C55 H55A 108.5 . . ?
C56 C55 H55A 108.5 . . ?
C54 C55 H55B 108.5 . . ?
C56 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N2 114.93(13) . . ?
C58 C57 H57A 108.5 . . ?
N2 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
N2 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C59 C58 C57 112.64(15) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 C58 114.80(18) . . ?
C60 C59 H59A 108.6 . . ?
C58 C59 H59A 108.6 . . ?
C60 C59 H59B 108.6 . . ?
C58 C59 H59B 108.6 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N2 116.50(12) . . ?
C62 C61 H61A 108.2 . . ?
N2 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
N2 C61 H61B 108.2 . . ?
H61A C61 H61B 107.3 . . ?
C63 C62 C61 117.00(14) . . ?
C63 C62 H62A 108.0 . . ?
C61 C62 H62A 108.0 . . ?
C63 C62 H62B 108.0 . . ?
C61 C62 H62B 108.0 . . ?
H62A C62 H62B 107.3 . . ?
C64 C63 C62 111.51(16) . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N3 C65 C66 129.39(11) . . ?
N3 C65 C70 112.88(11) . . ?
C66 C65 C70 117.67(11) . . ?
C67 C66 C65 117.65(11) . . ?
C67 C66 C77 118.20(11) . . ?
C65 C66 C77 124.12(11) . . ?
C66 C67 C68 124.75(12) . . ?
C66 C67 H67 117.6 . . ?
C68 C67 H67 117.6 . . ?
C69 C68 C67 117.26(12) . . ?
C69 C68 C91 123.86(13) . . ?
C67 C68 C91 118.80(13) . . ?
C69 C68 C91B 117.1(4) . . ?
C67 C68 C91B 124.0(4) . . ?
C68 C69 C70 120.13(12) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C65 122.50(11) . . ?
C69 C70 C71 132.52(12) . . ?
C65 C70 C71 104.90(11) . . ?
C72 C71 C76 122.51(11) . . ?
C72 C71 C70 132.20(12) . . ?
C76 C71 C70 105.28(10) . . ?
C73 C72 C71 119.96(12) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 117.45(12) . . ?
C72 C73 C95 122.46(12) . . ?
C74 C73 C95 120.03(12) . . ?
C75 C74 C73 124.92(12) . . ?
C75 C74 H74 117.5 . . ?
C73 C74 H74 117.5 . . ?
C74 C75 C76 117.18(11) . . ?
C74 C75 C99 118.75(11) . . ?
C76 C75 C99 124.04(11) . . ?
N3 C76 C75 129.47(11) . . ?
N3 C76 C71 112.59(11) . . ?
C75 C76 C71 117.90(11) . . ?
C78 C77 C82 118.41(12) . . ?
C78 C77 C66 120.57(12) . . ?
C82 C77 C66 120.95(11) . . ?
C77 C78 C79 122.12(12) . . ?
C77 C78 H78 118.9 . . ?
C79 C78 H78 118.9 . . ?
C80 C79 C78 117.50(12) . . ?
C80 C79 C83 122.99(12) . . ?
C78 C79 C83 119.48(12) . . ?
C79 C80 C81 122.23(12) . . ?
C79 C80 H80 118.9 . . ?
C81 C80 H80 118.9 . . ?
C82 C81 C80 118.30(12) . . ?
C82 C81 C87 121.57(15) . . ?
C80 C81 C87 120.13(15) . . ?
C82 C81 C87B 121.0(4) . . ?
C80 C81 C87B 119.9(4) . . ?
C81 C82 C77 121.30(12) . . ?
C81 C82 H82 119.3 . . ?
C77 C82 H82 119.3 . . ?
C85 C83 C84 109.12(15) . . ?
C85 C83 C79 112.62(12) . . ?
C84 C83 C79 108.60(13) . . ?
C85 C83 C86 107.49(15) . . ?
C84 C83 C86 108.99(15) . . ?
C79 C83 C86 109.97(13) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C81 110.6(2) . . ?
C88 C87 C90 108.2(2) . . ?
C81 C87 C90 112.8(2) . . ?
C88 C87 C89 108.7(2) . . ?
C81 C87 C89 107.9(2) . . ?
C90 C87 C89 108.5(2) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88B C87B C90B 109.8(10) . . ?
C88B C87B C89B 107.6(9) . . ?
C90B C87B C89B 109.1(9) . . ?
C88B C87B C81 104.6(8) . . ?
C90B C87B C81 111.4(8) . . ?
C89B C87B C81 114.2(8) . . ?
C87B C88B H88D 109.5 . . ?
C87B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C87B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C87B C89B H89D 109.5 . . ?
C87B C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
C87B C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
C87B C90B H90D 109.5 . . ?
C87B C90B H90E 109.5 . . ?
H90D C90B H90E 109.5 . . ?
C87B C90B H90F 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C94 C91 C93 108.32(18) . . ?
C94 C91 C68 111.54(16) . . ?
C93 C91 C68 111.20(17) . . ?
C94 C91 C92 108.1(2) . . ?
C93 C91 C92 108.8(2) . . ?
C68 C91 C92 108.82(16) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93B C91B C92B 109.1(10) . . ?
C93B C91B C94B 109.2(10) . . ?
C92B C91B C94B 109.0(10) . . ?
C93B C91B C68 103.0(9) . . ?
C92B C91B C68 109.3(9) . . ?
C94B C91B C68 116.9(9) . . ?
C91B C92B HH2A 109.5 . . ?
C91B C92B HH2B 109.5 . . ?
HH2A C92B HH2B 109.5 . . ?
C91B C92B HH2C 109.5 . . ?
HH2A C92B HH2C 109.5 . . ?
HH2B C92B HH2C 109.5 . . ?
C91B C93B HQ3A 109.5 . . ?
C91B C93B HQ3B 109.5 . . ?
HQ3A C93B HQ3B 109.5 . . ?
C91B C93B HQ3C 109.5 . . ?
HQ3A C93B HQ3C 109.5 . . ?
HQ3B C93B HQ3C 109.5 . . ?
C91B C94B HW4A 109.5 . . ?
C91B C94B HW4B 109.5 . . ?
HW4A C94B HW4B 109.5 . . ?
C91B C94B HW4C 109.5 . . ?
HW4A C94B HW4C 109.5 . . ?
HW4B C94B HW4C 109.5 . . ?
C98 C95 C97 108.86(14) . . ?
C98 C95 C73 109.08(12) . . ?
C97 C95 C73 111.82(12) . . ?
C98 C95 C96 109.82(14) . . ?
C97 C95 C96 106.79(13) . . ?
C73 C95 C96 110.42(12) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C104 C99 C100 117.81(12) . . ?
C104 C99 C75 122.48(11) . . ?
C100 C99 C75 119.70(11) . . ?
C101 C100 C99 122.54(12) . . ?
C101 C100 H100 118.7 . . ?
C99 C100 H100 118.7 . . ?
C100 C101 C102 117.72(12) . . ?
C100 C101 C105 120.16(12) . . ?
C102 C101 C105 122.11(12) . . ?
C101 C102 C103 121.86(12) . . ?
C101 C102 H102 119.1 . . ?
C103 C102 H102 119.1 . . ?
C102 C103 C104 118.58(12) . . ?
C102 C103 C109 121.69(12) . . ?
C104 C103 C109 119.71(12) . . ?
C99 C104 C103 121.42(12) . . ?
C99 C104 H104 119.3 . . ?
C103 C104 H104 119.3 . . ?
C107 C105 C108 108.03(15) . . ?
C107 C105 C106 110.15(16) . . ?
C108 C105 C106 106.90(14) . . ?
C107 C105 C101 110.56(13) . . ?
C108 C105 C101 112.68(12) . . ?
C106 C105 C101 108.45(13) . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C105 C107 H10D 109.5 . . ?
C105 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C105 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C105 C108 H10G 109.5 . . ?
C105 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C105 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C111 C109 C112 110.10(13) . . ?
C111 C109 C103 110.00(12) . . ?
C112 C109 C103 107.98(13) . . ?
C111 C109 C110 108.13(14) . . ?
C112 C109 C110 107.87(13) . . ?
C103 C109 C110 112.73(12) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
N4 C113 C114 114.96(12) . . ?
N4 C113 H11J 108.5 . . ?
C114 C113 H11J 108.5 . . ?
N4 C113 H11K 108.5 . . ?
C114 C113 H11K 108.5 . . ?
H11J C113 H11K 107.5 . . ?
C115 C114 C113 112.37(13) . . ?
C115 C114 H11L 109.1 . . ?
C113 C114 H11L 109.1 . . ?
C115 C114 H11M 109.1 . . ?
C113 C114 H11M 109.1 . . ?
H11L C114 H11M 107.9 . . ?
C116 C115 C114 112.89(15) . . ?
C116 C115 H11N 109.0 . . ?
C114 C115 H11N 109.0 . . ?
C116 C115 H11O 109.0 . . ?
C114 C115 H11O 109.0 . . ?
H11N C115 H11O 107.8 . . ?
C115 C116 H11P 109.5 . . ?
C115 C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
C115 C116 H11R 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
N4 C117 C118 115.25(12) . . ?
N4 C117 H11S 108.5 . . ?
C118 C117 H11S 108.5 . . ?
N4 C117 H11T 108.5 . . ?
C118 C117 H11T 108.5 . . ?
H11S C117 H11T 107.5 . . ?
C119 C118 C117 110.23(12) . . ?
C119 C118 H11U 109.6 . . ?
C117 C118 H11U 109.6 . . ?
C119 C118 H11V 109.6 . . ?
C117 C118 H11V 109.6 . . ?
H11U C118 H11V 108.1 . . ?
C118 C119 C120 112.81(14) . . ?
C118 C119 H11W 109.0 . . ?
C120 C119 H11W 109.0 . . ?
C118 C119 H11X 109.0 . . ?
C120 C119 H11X 109.0 . . ?
H11W C119 H11X 107.8 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C222 C121 N4 105.0(2) . . ?
N4 C121 C122 123.8(3) . . ?
N4 C121 HR1W 106.4 . . ?
C122 C121 HR1W 106.4 . . ?
N4 C121 HR1X 106.4 . . ?
C122 C121 HR1X 106.4 . . ?
HR1W C121 HR1X 106.5 . . ?
C222 C121 HS1W 110.8 . . ?
N4 C121 HS1W 110.8 . . ?
C222 C121 HS1X 110.8 . . ?
N4 C121 HS1X 110.8 . . ?
HS1W C121 HS1X 108.8 . . ?
C123 C122 C121 121.1(3) . . ?
C123 C122 H122 107.1 . . ?
C121 C122 H122 107.1 . . ?
C123 C122 H1R2 107.1 . . ?
C121 C122 H1R2 107.1 . . ?
H122 C122 H1R2 106.8 . . ?
C122 C123 C124 117.3(6) . . ?
C122 C123 H123 108.0 . . ?
C124 C123 H123 108.0 . . ?
C122 C123 H1E3 108.0 . . ?
C124 C123 H1E3 108.0 . . ?
H123 C123 H1E3 107.2 . . ?
C123 C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C223 C222 C121 123.3(4) . . ?
C223 C222 H22D 106.5 . . ?
C121 C222 H22D 106.5 . . ?
C223 C222 H22E 106.5 . . ?
C121 C222 H22E 106.5 . . ?
H22D C222 H22E 106.5 . . ?
C222 C223 C224 128.6(7) . . ?
C222 C223 H22F 105.2 . . ?
C224 C223 H22F 105.2 . . ?
C222 C223 H22G 105.2 . . ?
C224 C223 H22G 105.2 . . ?
H22F C223 H22G 105.9 . . ?
C223 C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C223 C224 H22J 109.5 . . ?
H22H C224 H22J 109.5 . . ?
H22I C224 H22J 109.5 . . ?
N4 C125 C126 112.8(4) . . ?
N4 C125 H12G 109.0 . . ?
C126 C125 H12G 109.0 . . ?
N4 C125 H12H 109.0 . . ?
C126 C125 H12H 109.0 . . ?
H12G C125 H12H 107.8 . . ?
C127 C126 C125 109.6(3) . . ?
C127 C126 H12I 109.8 . . ?
C125 C126 H12I 109.8 . . ?
C127 C126 H12J 109.8 . . ?
C125 C126 H12J 109.8 . . ?
H12I C126 H12J 108.2 . . ?
C128 C127 C126 113.0(3) . . ?
C128 C127 H12K 109.0 . . ?
C126 C127 H12K 109.0 . . ?
C128 C127 H12L 109.0 . . ?
C126 C127 H12L 109.0 . . ?
H12K C127 H12L 107.8 . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
N4 C225 C226 101.1(5) . . ?
N4 C225 H22K 111.6 . . ?
C226 C225 H22K 111.6 . . ?
N4 C225 H22L 111.6 . . ?
C226 C225 H22L 111.6 . . ?
H22K C225 H22L 109.4 . . ?
C227 C226 C225 111.8(4) . . ?
C227 C226 H22M 109.3 . . ?
C225 C226 H22M 109.3 . . ?
C227 C226 H22N 109.3 . . ?
C225 C226 H22N 109.3 . . ?
H22M C226 H22N 107.9 . . ?
C228 C227 C226 111.9(4) . . ?
C228 C227 H22O 109.2 . . ?
C226 C227 H22O 109.2 . . ?
C228 C227 H22P 109.2 . . ?
C226 C227 H22P 109.2 . . ?
H22O C227 H22P 107.9 . . ?
C227 C228 H22Q 109.5 . . ?
C227 C228 H22R 109.5 . . ?
H22Q C228 H22R 109.5 . . ?
C227 C228 H22S 109.5 . . ?
H22Q C228 H22S 109.5 . . ?
H22R C228 H22S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 -178.43(12) . . . . ?
C12 N1 C1 C6 0.25(13) . . . . ?
N1 C1 C2 C3 176.44(12) . . . . ?
C6 C1 C2 C3 -2.16(17) . . . . ?
N1 C1 C2 C13 -6.6(2) . . . . ?
C6 C1 C2 C13 174.81(11) . . . . ?
C1 C2 C3 C4 1.25(19) . . . . ?
C13 C2 C3 C4 -175.80(12) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C2 C3 C4 C27 -179.52(12) . . . . ?
C3 C4 C5 C6 -2.73(19) . . . . ?
C27 C4 C5 C6 178.05(12) . . . . ?
C4 C5 C6 C1 1.82(19) . . . . ?
C4 C5 C6 C7 -174.90(13) . . . . ?
N1 C1 C6 C5 -178.09(11) . . . . ?
C2 C1 C6 C5 0.72(18) . . . . ?
N1 C1 C6 C7 -0.56(14) . . . . ?
C2 C1 C6 C7 178.25(11) . . . . ?
C5 C6 C7 C8 -3.1(2) . . . . ?
C1 C6 C7 C8 179.77(13) . . . . ?
C5 C6 C7 C12 177.72(13) . . . . ?
C1 C6 C7 C12 0.60(13) . . . . ?
C12 C7 C8 C9 0.30(19) . . . . ?
C6 C7 C8 C9 -178.75(13) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C7 C8 C9 C31 -174.35(19) . . . . ?
C7 C8 C9 C31B 175.1(4) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C31 C9 C10 C11 174.53(19) . . . . ?
C31B C9 C10 C11 -174.9(5) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C9 C10 C11 C35 177.90(13) . . . . ?
C1 N1 C12 C11 -177.93(12) . . . . ?
C1 N1 C12 C7 0.17(13) . . . . ?
C10 C11 C12 N1 179.49(12) . . . . ?
C35 C11 C12 N1 1.3(2) . . . . ?
C10 C11 C12 C7 1.48(18) . . . . ?
C35 C11 C12 C7 -176.66(11) . . . . ?
C8 C7 C12 N1 -179.81(11) . . . . ?
C6 C7 C12 N1 -0.51(14) . . . . ?
C8 C7 C12 C11 -1.52(18) . . . . ?
C6 C7 C12 C11 177.78(11) . . . . ?
C3 C2 C13 C18 -23.30(18) . . . . ?
C1 C2 C13 C18 159.83(12) . . . . ?
C3 C2 C13 C14 154.31(12) . . . . ?
C1 C2 C13 C14 -22.57(18) . . . . ?
C18 C13 C14 C15 2.08(19) . . . . ?
C2 C13 C14 C15 -175.60(12) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C13 C14 C15 C19 179.13(13) . . . . ?
C14 C15 C16 C17 -1.5(2) . . . . ?
C19 C15 C16 C17 179.04(13) . . . . ?
C15 C16 C17 C18 1.4(2) . . . . ?
C15 C16 C17 C23 -178.93(13) . . . . ?
C16 C17 C18 C13 0.43(19) . . . . ?
C23 C17 C18 C13 -179.21(12) . . . . ?
C14 C13 C18 C17 -2.15(19) . . . . ?
C2 C13 C18 C17 175.51(12) . . . . ?
C14 C15 C19 C22 -112.33(16) . . . . ?
C16 C15 C19 C22 67.12(18) . . . . ?
C14 C15 C19 C20 8.5(2) . . . . ?
C16 C15 C19 C20 -172.08(14) . . . . ?
C14 C15 C19 C21 127.72(16) . . . . ?
C16 C15 C19 C21 -52.84(19) . . . . ?
C16 C17 C23 C24 3.73(19) . . . . ?
C18 C17 C23 C24 -176.64(13) . . . . ?
C16 C17 C23 C26 123.60(14) . . . . ?
C18 C17 C23 C26 -56.77(16) . . . . ?
C16 C17 C23 C25 -116.10(15) . . . . ?
C18 C17 C23 C25 63.53(16) . . . . ?
C5 C4 C27 C30 -5.8(2) . . . . ?
C3 C4 C27 C30 174.99(15) . . . . ?
C5 C4 C27 C29 -127.18(16) . . . . ?
C3 C4 C27 C29 53.60(19) . . . . ?
C5 C4 C27 C28 113.48(16) . . . . ?
C3 C4 C27 C28 -65.73(17) . . . . ?
C8 C9 C31 C33 105.3(3) . . . . ?
C10 C9 C31 C33 -69.9(3) . . . . ?
C8 C9 C31 C32 -16.4(3) . . . . ?
C10 C9 C31 C32 168.4(2) . . . . ?
C8 C9 C31 C34 -134.3(3) . . . . ?
C10 C9 C31 C34 50.5(3) . . . . ?
C8 C9 C31B C33B -169.4(6) . . . . ?
C10 C9 C31B C33B 4.5(9) . . . . ?
C8 C9 C31B C32B 70.2(7) . . . . ?
C10 C9 C31B C32B -115.9(6) . . . . ?
C8 C9 C31B C34B -47.0(8) . . . . ?
C10 C9 C31B C34B 126.9(7) . . . . ?
C10 C11 C35 C40 122.65(14) . . . . ?
C12 C11 C35 C40 -59.24(18) . . . . ?
C10 C11 C35 C36 -54.67(18) . . . . ?
C12 C11 C35 C36 123.44(14) . . . . ?
C40 C35 C36 C37 0.2(2) . . . . ?
C11 C35 C36 C37 177.57(12) . . . . ?
C35 C36 C37 C38 -3.2(2) . . . . ?
C35 C36 C37 C41 176.77(13) . . . . ?
C36 C37 C38 C39 2.8(2) . . . . ?
C41 C37 C38 C39 -177.15(13) . . . . ?
C37 C38 C39 C40 0.6(2) . . . . ?
C37 C38 C39 C45 -179.98(13) . . . . ?
C36 C35 C40 C39 3.5(2) . . . . ?
C11 C35 C40 C39 -173.88(12) . . . . ?
C38 C39 C40 C35 -3.8(2) . . . . ?
C45 C39 C40 C35 176.77(12) . . . . ?
C36 C37 C41 C42 -7.0(2) . . . . ?
C38 C37 C41 C42 172.97(14) . . . . ?
C36 C37 C41 C43 113.49(16) . . . . ?
C38 C37 C41 C43 -66.55(18) . . . . ?
C36 C37 C41 C44 -126.74(15) . . . . ?
C38 C37 C41 C44 53.21(18) . . . . ?
C38 C39 C45 C48 130.79(15) . . . . ?
C40 C39 C45 C48 -49.80(18) . . . . ?
C38 C39 C45 C47 -108.83(16) . . . . ?
C40 C39 C45 C47 70.57(17) . . . . ?
C38 C39 C45 C46 11.16(19) . . . . ?
C40 C39 C45 C46 -169.43(13) . . . . ?
C53 N2 C49 C50 55.10(16) . . . . ?
C57 N2 C49 C50 175.65(13) . . . . ?
C61 N2 C49 C50 -64.17(16) . . . . ?
N2 C49 C50 C51 171.51(13) . . . . ?
C49 C50 C51 C52 -177.98(15) . . . . ?
C49 N2 C53 C54 55.28(18) . . . . ?
C57 N2 C53 C54 -63.61(18) . . . . ?
C61 N2 C53 C54 176.38(15) . . . . ?
N2 C53 C54 C55 143.96(17) . . . . ?
C53 C54 C55 C56 172.83(19) . . . . ?
C53 N2 C57 C58 -64.32(17) . . . . ?
C49 N2 C57 C58 174.32(15) . . . . ?
C61 N2 C57 C58 53.97(19) . . . . ?
N2 C57 C58 C59 170.35(17) . . . . ?
C57 C58 C59 C60 178.4(2) . . . . ?
C53 N2 C61 C62 -179.11(14) . . . . ?
C49 N2 C61 C62 -57.46(17) . . . . ?
C57 N2 C61 C62 60.95(18) . . . . ?
N2 C61 C62 C63 96.57(17) . . . . ?
C61 C62 C63 C64 164.89(15) . . . . ?
C76 N3 C65 C66 177.10(12) . . . . ?
C76 N3 C65 C70 -0.08(13) . . . . ?
N3 C65 C66 C67 -175.59(12) . . . . ?
C70 C65 C66 C67 1.47(17) . . . . ?
N3 C65 C66 C77 6.2(2) . . . . ?
C70 C65 C66 C77 -176.74(11) . . . . ?
C65 C66 C67 C68 -0.8(2) . . . . ?
C77 C66 C67 C68 177.49(13) . . . . ?
C66 C67 C68 C69 -0.9(2) . . . . ?
C66 C67 C68 C91 -177.79(14) . . . . ?
C66 C67 C68 C91B 163.8(5) . . . . ?
C67 C68 C69 C70 1.8(2) . . . . ?
C91 C68 C69 C70 178.60(14) . . . . ?
C91B C68 C69 C70 -163.9(5) . . . . ?
C68 C69 C70 C65 -1.2(2) . . . . ?
C68 C69 C70 C71 175.07(13) . . . . ?
N3 C65 C70 C69 177.01(11) . . . . ?
C66 C65 C70 C69 -0.53(18) . . . . ?
N3 C65 C70 C71 -0.14(14) . . . . ?
C66 C65 C70 C71 -177.68(11) . . . . ?
C69 C70 C71 C72 2.8(2) . . . . ?
C65 C70 C71 C72 179.50(13) . . . . ?
C69 C70 C71 C76 -176.45(13) . . . . ?
C65 C70 C71 C76 0.29(13) . . . . ?
C76 C71 C72 C73 0.01(19) . . . . ?
C70 C71 C72 C73 -179.09(13) . . . . ?
C71 C72 C73 C74 -1.48(18) . . . . ?
C71 C72 C73 C95 175.67(12) . . . . ?
C72 C73 C74 C75 0.54(19) . . . . ?
C95 C73 C74 C75 -176.68(12) . . . . ?
C73 C74 C75 C76 1.85(19) . . . . ?
C73 C74 C75 C99 -176.28(12) . . . . ?
C65 N3 C76 C75 177.89(12) . . . . ?
C65 N3 C76 C71 0.28(13) . . . . ?
C74 C75 C76 N3 179.30(12) . . . . ?
C99 C75 C76 N3 -2.7(2) . . . . ?
C74 C75 C76 C71 -3.20(17) . . . . ?
C99 C75 C76 C71 174.83(11) . . . . ?
C72 C71 C76 N3 -179.68(11) . . . . ?
C70 C71 C76 N3 -0.37(14) . . . . ?
C72 C71 C76 C75 2.41(18) . . . . ?
C70 C71 C76 C75 -178.28(11) . . . . ?
C67 C66 C77 C78 35.90(18) . . . . ?
C65 C66 C77 C78 -145.90(13) . . . . ?
C67 C66 C77 C82 -140.84(13) . . . . ?
C65 C66 C77 C82 37.37(19) . . . . ?
C82 C77 C78 C79 1.3(2) . . . . ?
C66 C77 C78 C79 -175.48(13) . . . . ?
C77 C78 C79 C80 1.8(2) . . . . ?
C77 C78 C79 C83 -176.25(13) . . . . ?
C78 C79 C80 C81 -2.4(2) . . . . ?
C83 C79 C80 C81 175.51(14) . . . . ?
C79 C80 C81 C82 -0.1(2) . . . . ?
C79 C80 C81 C87 -179.49(16) . . . . ?
C79 C80 C81 C87B 169.8(5) . . . . ?
C80 C81 C82 C77 3.3(2) . . . . ?
C87 C81 C82 C77 -177.24(16) . . . . ?
C87B C81 C82 C77 -166.4(5) . . . . ?
C78 C77 C82 C81 -4.0(2) . . . . ?
C66 C77 C82 C81 172.84(12) . . . . ?
C80 C79 C83 C85 7.6(2) . . . . ?
C78 C79 C83 C85 -174.55(15) . . . . ?
C80 C79 C83 C84 -113.42(17) . . . . ?
C78 C79 C83 C84 64.48(19) . . . . ?
C80 C79 C83 C86 127.40(16) . . . . ?
C78 C79 C83 C86 -54.70(19) . . . . ?
C82 C81 C87 C88 -124.13(19) . . . . ?
C80 C81 C87 C88 55.3(2) . . . . ?
C82 C81 C87 C90 -2.7(3) . . . . ?
C80 C81 C87 C90 176.68(17) . . . . ?
C82 C81 C87 C89 117.1(2) . . . . ?
C80 C81 C87 C89 -63.5(2) . . . . ?
C82 C81 C87B C88B -67.3(7) . . . . ?
C80 C81 C87B C88B 123.2(6) . . . . ?
C82 C81 C87B C90B 51.3(9) . . . . ?
C80 C81 C87B C90B -118.3(7) . . . . ?
C82 C81 C87B C89B 175.4(5) . . . . ?
C80 C81 C87B C89B 5.8(9) . . . . ?
C69 C68 C91 C94 5.7(3) . . . . ?
C67 C68 C91 C94 -177.57(17) . . . . ?
C69 C68 C91 C93 -115.33(19) . . . . ?
C67 C68 C91 C93 61.4(2) . . . . ?
C69 C68 C91 C92 124.9(2) . . . . ?
C67 C68 C91 C92 -58.4(2) . . . . ?
C69 C68 C91B C93B -70.0(8) . . . . ?
C67 C68 C91B C93B 125.4(7) . . . . ?
C69 C68 C91B C92B 174.2(8) . . . . ?
C67 C68 C91B C92B 9.5(11) . . . . ?
C69 C68 C91B C94B 49.8(10) . . . . ?
C67 C68 C91B C94B -114.9(8) . . . . ?
C72 C73 C95 C98 -111.39(15) . . . . ?
C74 C73 C95 C98 65.70(17) . . . . ?
C72 C73 C95 C97 9.08(19) . . . . ?
C74 C73 C95 C97 -173.84(13) . . . . ?
C72 C73 C95 C96 127.84(14) . . . . ?
C74 C73 C95 C96 -55.07(17) . . . . ?
C74 C75 C99 C104 -140.90(13) . . . . ?
C76 C75 C99 C104 41.11(19) . . . . ?
C74 C75 C99 C100 37.62(18) . . . . ?
C76 C75 C99 C100 -140.37(13) . . . . ?
C104 C99 C100 C101 1.5(2) . . . . ?
C75 C99 C100 C101 -177.06(13) . . . . ?
C99 C100 C101 C102 0.8(2) . . . . ?
C99 C100 C101 C105 -177.79(13) . . . . ?
C100 C101 C102 C103 -1.6(2) . . . . ?
C105 C101 C102 C103 176.94(14) . . . . ?
C101 C102 C103 C104 0.1(2) . . . . ?
C101 C102 C103 C109 -178.33(14) . . . . ?
C100 C99 C104 C103 -3.1(2) . . . . ?
C75 C99 C104 C103 175.41(13) . . . . ?
C102 C103 C104 C99 2.4(2) . . . . ?
C109 C103 C104 C99 -179.18(13) . . . . ?
C100 C101 C105 C107 -52.0(2) . . . . ?
C102 C101 C105 C107 129.47(17) . . . . ?
C100 C101 C105 C108 -173.01(15) . . . . ?
C102 C101 C105 C108 8.5(2) . . . . ?
C100 C101 C105 C106 68.86(18) . . . . ?
C102 C101 C105 C106 -109.66(17) . . . . ?
C102 C103 C109 C111 -128.43(15) . . . . ?
C104 C103 C109 C111 53.17(19) . . . . ?
C102 C103 C109 C112 111.39(16) . . . . ?
C104 C103 C109 C112 -67.00(17) . . . . ?
C102 C103 C109 C110 -7.7(2) . . . . ?
C104 C103 C109 C110 173.94(15) . . . . ?
C125 N4 C113 C114 -62.7(3) . . . . ?
C121 N4 C113 C114 -179.21(14) . . . . ?
C117 N4 C113 C114 59.92(17) . . . . ?
C225 N4 C113 C114 -52.6(3) . . . . ?
N4 C113 C114 C115 173.24(14) . . . . ?
C113 C114 C115 C116 -177.21(16) . . . . ?
C125 N4 C117 C118 -170.7(3) . . . . ?
C121 N4 C117 C118 -56.80(17) . . . . ?
C113 N4 C117 C118 62.33(18) . . . . ?
C225 N4 C117 C118 173.0(3) . . . . ?
N4 C117 C118 C119 -179.83(13) . . . . ?
C117 C118 C119 C120 -178.70(15) . . . . ?
C117 N4 C121 C222 -59.8(3) . . . . ?
C113 N4 C121 C222 179.5(3) . . . . ?
C225 N4 C121 C222 63.0(4) . . . . ?
C125 N4 C121 C122 67.2(3) . . . . ?
C117 N4 C121 C122 -48.8(3) . . . . ?
C113 N4 C121 C122 -169.4(2) . . . . ?
N4 C121 C122 C123 -135.0(4) . . . . ?
C121 C122 C123 C124 165.8(6) . . . . ?
N4 C121 C222 C223 -129.5(4) . . . . ?
C121 C222 C223 C224 -139.7(10) . . . . ?
C121 N4 C125 C126 88.7(4) . . . . ?
C117 N4 C125 C126 -153.4(3) . . . . ?
C113 N4 C125 C126 -29.5(4) . . . . ?
N4 C125 C126 C127 -162.5(3) . . . . ?
C125 C126 C127 C128 63.4(4) . . . . ?
C121 N4 C225 C226 33.3(5) . . . . ?
C117 N4 C225 C226 158.4(4) . . . . ?
C113 N4 C225 C226 -85.8(4) . . . . ?
N4 C225 C226 C227 -149.1(5) . . . . ?
C225 C226 C227 C228 -165.9(6) . . . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.039

