# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_sb060_auto_smart_abs
_database_code_depnum_ccdc_archive 'CCDC 2501678'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;

#---------------------------------------------------------------
#----------    COMPLEX   2  ------------------------------------
#---------------------------------------------------------------



_audit_creation_date             2025-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H25 N2 Rb1'
_chemical_formula_sum            'C27 H25 N2 Rb1'
_chemical_formula_weight         462.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3566(1)
_cell_length_b                   11.8396(1)
_cell_length_c                   26.4983(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.790(1)
_cell_angle_gamma                90
_cell_volume                     4409.06(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.6930
_cell_measurement_theta_min      3.1290
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    3.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67895
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.674
_diffrn_reflns_theta_min         6.339
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -75.00   0.50    5.00    --  -40.33 156.00 -17.00   62
  2  ω    -72.00 -26.00   0.50    5.00    --  -40.33 120.00-173.00   92
  3  ω    -96.00 -53.00   0.50    5.00    --  -40.33-156.00 -54.00   86
  4  ω     55.00 103.00   0.50    5.00    --   40.33 156.00 -17.00   96
  5  ω     76.00 102.00   0.50    5.00    --   40.33-156.00 -54.00   52
  6  ω     36.00  61.00   0.50    5.00    --   40.33-156.00 -54.00   50
  7  ω     21.00  47.00   0.50    5.00    --   40.33-120.00 102.00   52
  8  ω   -110.00 -84.00   0.50   10.00    -- -104.00 156.00 -17.00   52
  9  ω   -131.00-106.00   0.50   10.00    -- -104.00-156.00 -54.00   50
 10  ω   -132.00-106.00   0.50   10.00    -- -104.00-120.00 102.00   52
 11  ω    -99.00 -74.00   0.50   10.00    -- -104.00 120.00-173.00   50
 12  ω     60.00  85.00   0.50   10.00    --  104.00-156.00 -54.00   50
 13  ω     51.00  76.00   0.50   10.00    --  104.00-120.00 102.00   50
 14  ω     83.00 108.00   0.50   10.00    --  104.00 156.00 -17.00   50
 15  ω   -108.00 -17.00   0.50    5.00    --  -40.33 -64.00 -30.00  182
 16  ω   -109.00 -13.00   0.50    5.00    --  -40.33 -77.00 -60.00  192
 17  ω    -20.00  28.00   0.50    5.00    --  -40.33  25.00 150.00   96
 18  ω   -106.00 -26.00   0.50    5.00    --  -40.33 -38.00 150.00  160
 19  ω    -31.00  30.00   0.50    5.00    --  -40.33  25.00 -60.00  122
 20  ω    -28.00  -3.00   0.50    5.00    --  -40.33  64.00 150.00   50
 21  ω   -115.00 -41.00   0.50    5.00    --  -40.33-178.00 -90.00  148
 22  ω    -63.00 -30.00   0.50    5.00    --  -40.33  64.00 150.00   66
 23  ω    -51.00 -26.00   0.50    5.00    --  -40.33  50.00 -30.00   50
 24  ω     33.00  58.00   0.50    5.00    --   40.33  64.00  30.00   50
 25  ω    -29.00  18.00   0.50    5.00    --   40.33 -25.00   0.00   94
 26  ω     62.00  87.00   0.50    5.00    --   40.33-178.00  30.00   50
 27  ω     63.00 108.00   0.50    5.00    --   40.33 178.00-120.00   90
 28  ω     91.00 117.00   0.50    5.00    --   40.33-178.00  30.00   52
 29  ω     14.00  39.00   0.50    5.00    --   40.33 -64.00 -60.00   50
 30  ω     26.00  52.00   0.50    5.00    --   40.33  38.00 150.00   52
 31  ω     77.00 103.00   0.50    5.00    --   40.33  25.00-120.00   52
 32  ω     32.00  64.00   0.50    5.00    --   40.33  25.00-120.00   64
 33  ω     30.00  65.00   0.50    5.00    --   40.33-112.00-180.00   70
 34  ω     81.00 106.00   0.50    5.00    --   40.33  64.00  30.00   50
 35  ω    -25.00   8.00   0.50    5.00    --   40.33 -12.00 -30.00   66
 36  ω   -168.00 -77.00   0.50   10.00    -- -104.00 -77.00 -60.00  182
 37  ω   -104.00 -60.00   0.50   10.00    -- -104.00  77.00 120.00   88
 38  ω   -115.00 -90.00   0.50   10.00    -- -104.00 -25.00-180.00   50
 39  ω   -158.00-122.00   0.50   10.00    -- -104.00 -25.00-180.00   72
 40  ω    -68.00 -36.00   0.50   10.00    -- -104.00  59.00   0.00   64
 41  ω   -106.00 -81.00   0.50   10.00    -- -104.00  96.00-120.00   50
 42  ω   -105.00 -76.00   0.50   10.00    -- -104.00  96.00 -90.00   58
 43  ω    -56.00 -30.00   0.50   10.00    -- -104.00  96.00 -90.00   52
 44  ω    -63.00 -36.00   0.50   10.00    -- -104.00 136.00  56.13   54
 45  ω    -78.00 -30.00   0.50   10.00    -- -104.00  96.00-150.00   96
 46  ω   -174.00 -98.00   0.50   10.00    -- -104.00 -25.00  90.00  152
 47  ω   -121.00 -96.00   0.50   10.00    -- -104.00 136.00  56.13   50
 48  ω   -105.00 -35.00   0.50   10.00    -- -104.00  77.00-150.00  140
 49  ω    -76.00 -50.00   0.50   10.00    -- -104.00 145.00  90.00   52
 50  ω   -127.00-101.00   0.50   10.00    -- -104.00 145.00  90.00   52
 51  ω   -171.00 -82.00   0.50   10.00    -- -104.00 -59.00   0.00  178
 52  ω   -108.00 -80.00   0.50   10.00    -- -104.00 -68.00-150.00   56
 53  ω   -103.00 -35.00   0.50   10.00    -- -104.00  77.00 -90.00  136
 54  ω   -157.00-131.00   0.50   10.00    -- -104.00 -68.00-150.00   52
 55  ω    -78.00 -40.00   0.50   10.00    -- -104.00 117.00 120.00   76
 56  ω    -75.00 -49.00   0.50   10.00    -- -104.00  68.00  90.00   52
 57  ω   -169.00-143.00   0.50   10.00    -- -104.00 -25.00-120.00   52
 58  ω   -104.00 -79.00   0.50   10.00    -- -104.00-117.00 -30.00   50
 59  ω    -68.00 -39.00   0.50   10.00    -- -104.00  59.00  60.00   58
 60  ω   -172.00-137.00   0.50   10.00    -- -104.00 -96.00 120.00   70
 61  ω   -109.00 -83.00   0.50   10.00    -- -104.00 117.00 120.00   52
 62  ω    -79.00 -54.00   0.50   10.00    -- -104.00  68.00-150.00   50
 63  ω    -71.00 -35.00   0.50   10.00    -- -104.00 145.00-120.00   72
 64  ω   -152.00-127.00   0.50   10.00    -- -104.00 -72.00-121.21   50
 65  ω   -127.00 -86.00   0.50   10.00    -- -104.00 145.00-120.00   82
 66  ω   -162.00-114.00   0.50   10.00    -- -104.00 -77.00 -90.00   96
 67  ω    -91.00 -38.00   0.50   10.00    -- -104.00  77.00   0.00  106
 68  ω   -109.00 -42.00   0.50   10.00    -- -104.00 117.00 -30.00  134
 69  ω   -148.00-102.00   0.50   10.00    -- -104.00 -42.00-120.00   92
 70  ω    -68.00 -39.00   0.50   10.00    -- -104.00  59.00 150.00   58
 71  ω    -55.00 -30.00   0.50   10.00    -- -104.00  96.00-120.00   50
 72  ω    -95.00 -69.00   0.50   10.00    -- -104.00  96.00 150.00   52
 73  ω    -87.00 -36.00   0.50   10.00    -- -104.00  70.00 -44.58  102
 74  ω   -131.00 -90.00   0.50   10.00    -- -104.00 -33.00  90.00   82
 75  ω   -133.00-106.00   0.50   10.00    -- -104.00 -25.00 120.00   54
 76  ω   -147.00-122.00   0.50   10.00    -- -104.00 -33.00 -30.00   50
 77  ω   -126.00-100.00   0.50   10.00    -- -104.00 -33.00-120.00   52
 78  ω   -128.00 -80.00   0.50   10.00    -- -104.00 -68.00-180.00   96
 79  ω   -104.00 -78.00   0.50   10.00    -- -104.00  89.00  90.13   52
 80  ω    -86.00 -36.00   0.50   10.00    -- -104.00  77.00  90.00  100
 81  ω   -171.00-135.00   0.50   10.00    -- -104.00 -68.00-180.00   72
 82  ω    -65.00 -40.00   0.50   10.00    -- -104.00 117.00 -90.00   50
 83  ω    -69.00 -34.00   0.50   10.00    -- -104.00  89.00  90.13   70
 84  ω   -112.00 -43.00   0.50   10.00    -- -104.00 128.00 -13.57  138
 85  ω   -110.00 -84.00   0.50   10.00    -- -104.00 117.00 -90.00   52
 86  ω   -115.00 -90.00   0.50   10.00    -- -104.00 -25.00  30.00   50
 87  ω   -149.00-100.00   0.50   10.00    -- -104.00 -87.00-150.00   98
 88  ω   -172.00 -82.00   0.50   10.00    -- -104.00 -59.00 -30.00  180
 89  ω   -103.00 -42.00   0.50   10.00    -- -104.00  96.00 120.00  122
 90  ω   -168.00-118.00   0.50   10.00    -- -104.00 -77.00  60.00  100
 91  ω   -102.00 -77.00   0.50   10.00    -- -104.00 -77.00  60.00   50
 92  ω   -105.00 -60.00   0.50   10.00    -- -104.00 117.00-120.00   90
 93  ω   -109.00 -40.00   0.50   10.00    -- -104.00 117.00 -60.00  138
 94  ω   -105.00 -63.00   0.50   10.00    -- -104.00  86.00-128.49   84
 95  ω    -90.00 -64.00   0.50   10.00    -- -104.00  77.00  30.00   52
 96  ω    -99.00 -73.00   0.50   10.00    -- -104.00 102.00  75.45   52
 97  ω    -99.00 -73.00   0.50   10.00    -- -104.00  96.00 -30.00   52
 98  ω    -56.00 -31.00   0.50   10.00    -- -104.00  96.00  60.00   50
 99  ω   -146.00 -94.00   0.50   10.00    -- -104.00 -33.00  30.00  104
100  ω   -155.00-130.00   0.50   10.00    -- -104.00 -33.00 150.00   50
101  ω   -168.00-114.00   0.50   10.00    -- -104.00-123.00-102.39  108
102  ω   -159.00-126.00   0.50   10.00    -- -104.00 -42.00-150.00   66
103  ω   -150.00-125.00   0.50   10.00    -- -104.00 -42.00 -30.00   50
104  ω   -122.00 -96.00   0.50   10.00    -- -104.00 -42.00   0.00   52
105  ω   -149.00-117.00   0.50   10.00    -- -104.00-121.00 126.08   64
106  ω   -151.00-125.00   0.50   10.00    -- -104.00 -97.00  36.01   52
107  ω     42.00  67.00   0.50   10.00    --  104.00 -59.00  90.00   50
108  ω    131.00 156.00   0.50   10.00    --  104.00  59.00 -30.00   50
109  ω    107.00 135.00   0.50   10.00    --  104.00 117.00  30.00   56
110  ω    116.00 141.00   0.50   10.00    --  104.00  25.00 -60.00   50
111  ω     98.00 123.00   0.50   10.00    --  104.00 120.00-173.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0283894000
_diffrn_orient_matrix_UB_12      0.0765279000
_diffrn_orient_matrix_UB_13      0.0476917000
_diffrn_orient_matrix_UB_21      -0.0204495000
_diffrn_orient_matrix_UB_22      0.1052425000
_diffrn_orient_matrix_UB_23      -0.0346835000
_diffrn_orient_matrix_UB_31      -0.1039002000
_diffrn_orient_matrix_UB_32      0.0001526000
_diffrn_orient_matrix_UB_33      0.0070250000
_diffrn_oxdiff_digest_hkl        
;
433accf712b20bdf206ff08c2448da5e7fcf54
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7577
_reflns_number_total             8826
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.94a 64-bit (release 17-02-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.476
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+5.1553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C21(H21), C23(H23), C29(H29), C30(H30), C35(H35), C36(H36),
  C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48), C50(H50)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.93672(2) 0.46671(3) 0.73071(2) 0.03909(12) Uani 1 1 d . . . . .
Rb2 Rb 0.55372(2) 0.78605(3) 0.78227(2) 0.04268(12) Uani 1 1 d . . . . .
N1 N 0.7208(2) 0.6785(2) 0.65595(12) 0.0368(6) Uani 1 1 d . . . . .
N2 N 0.7479(2) 0.5428(2) 0.60869(12) 0.0372(6) Uani 1 1 d . . . . .
N3 N 0.7779(2) 0.5840(2) 0.86114(12) 0.0367(6) Uani 1 1 d . . . . .
N4 N 0.7463(2) 0.7252(2) 0.90419(12) 0.0383(6) Uani 1 1 d . . . . .
C1 C 0.7665(2) 0.5772(3) 0.65881(14) 0.0354(7) Uani 1 1 d . . . . .
C2 C 0.6763(3) 0.7066(3) 0.60632(16) 0.0443(8) Uani 1 1 d . . . . .
H2 H 0.641297 0.773487 0.595631 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6922(3) 0.6207(3) 0.57617(16) 0.0467(9) Uani 1 1 d . . . . .
H3 H 0.670101 0.614253 0.539970 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7244(2) 0.7552(3) 0.69898(14) 0.0366(7) Uani 1 1 d . . . . .
H4A H 0.737756 0.711433 0.731504 0.044 Uiso 1 1 calc R U . . .
H4B H 0.661402 0.791510 0.696111 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8008(2) 0.8474(3) 0.70129(15) 0.0365(7) Uani 1 1 d . . . . .
H5A H 0.783383 0.896172 0.670439 0.044 Uiso 1 1 calc R U . . .
H5B H 0.801280 0.895190 0.732009 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8991(2) 0.8013(3) 0.70371(14) 0.0337(7) Uani 1 1 d . . . . .
C7 C 0.9543(2) 0.7419(3) 0.74512(14) 0.0329(7) Uani 1 1 d . . . . .
C8 C 0.9385(2) 0.7156(3) 0.79509(14) 0.0377(7) Uani 1 1 d . . . . .
H8 H 0.881630 0.739519 0.805001 0.045 Uiso 1 1 calc R U . . .
C9 C 1.0057(3) 0.6554(3) 0.82903(15) 0.0425(8) Uani 1 1 d . . . . .
H9 H 0.994629 0.637717 0.862277 0.051 Uiso 1 1 calc R U . . .
C10 C 1.0912(3) 0.6193(3) 0.81522(15) 0.0423(8) Uani 1 1 d . . . . .
H10 H 1.136344 0.576882 0.839037 0.051 Uiso 1 1 calc R U . . .
C11 C 1.1093(2) 0.6451(3) 0.76769(14) 0.0368(7) Uani 1 1 d . . . . .
H11 H 1.167338 0.621799 0.758980 0.044 Uiso 1 1 calc R U . . .
C12 C 1.0423(2) 0.7059(3) 0.73186(14) 0.0341(7) Uani 1 1 d . . . . .
C13 C 1.0393(2) 0.7422(3) 0.68000(14) 0.0342(7) Uani 1 1 d . . . . .
C14 C 1.1027(2) 0.7284(3) 0.64634(14) 0.0360(7) Uani 1 1 d . . . . .
H14 H 1.161166 0.689456 0.657455 0.043 Uiso 1 1 calc R U . . .
C15 C 1.0793(3) 0.7719(3) 0.59718(15) 0.0414(8) Uani 1 1 d . . . . .
H15 H 1.121607 0.762739 0.574215 0.050 Uiso 1 1 calc R U . . .
C16 C 0.9925(3) 0.8300(3) 0.58081(15) 0.0419(8) Uani 1 1 d . . . . .
H16 H 0.977716 0.859948 0.546848 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9288(3) 0.8446(3) 0.61261(14) 0.0393(7) Uani 1 1 d . . . . .
H17 H 0.870898 0.884108 0.600637 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9500(2) 0.8005(3) 0.66318(14) 0.0336(7) Uani 1 1 d . . . . .
C19 C 0.7789(3) 0.4384(3) 0.59066(13) 0.0379(7) Uani 1 1 d . . . . .
C20 C 0.7348(3) 0.3377(3) 0.60101(14) 0.0380(7) Uani 1 1 d . . . . .
C21 C 0.7636(3) 0.2387(3) 0.58062(14) 0.0404(8) Uani 1 1 d . . . . .
H21 H 0.733938 0.169817 0.586824 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8337(3) 0.2362(3) 0.55160(14) 0.0423(8) Uani 1 1 d . . . . .
C23 C 0.8765(3) 0.3375(3) 0.54282(14) 0.0439(8) Uani 1 1 d . . . . .
H23 H 0.925100 0.336891 0.523314 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8503(3) 0.4399(3) 0.56173(14) 0.0412(8) Uani 1 1 d . . . . .
C25 C 0.6608(3) 0.3365(3) 0.63365(17) 0.0482(9) Uani 1 1 d . . . . .
H25A H 0.626633 0.264394 0.629118 0.072 Uiso 1 1 calc R U . . .
H25B H 0.615809 0.398530 0.623176 0.072 Uiso 1 1 calc R U . . .
H25C H 0.691708 0.345856 0.669959 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8623(3) 0.1255(3) 0.53068(16) 0.0525(10) Uani 1 1 d . . . . .
H26A H 0.811758 0.100099 0.502256 0.079 Uiso 1 1 calc R U . . .
H26B H 0.872348 0.068571 0.558120 0.079 Uiso 1 1 calc R U . . .
H26C H 0.921326 0.135965 0.518089 0.079 Uiso 1 1 calc R U . . .
C27 C 0.8969(3) 0.5491(3) 0.55075(16) 0.0498(9) Uani 1 1 d . . . . .
H27A H 0.952336 0.532298 0.535740 0.075 Uiso 1 1 calc R U . . .
H27B H 0.917303 0.591233 0.582938 0.075 Uiso 1 1 calc R U . . .
H27C H 0.851301 0.594502 0.526439 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7289(2) 0.6833(3) 0.85500(14) 0.0369(7) Uani 1 1 d . . . . .
C29 C 0.8230(3) 0.5649(3) 0.91182(16) 0.0447(8) Uani 1 1 d . . . . .
H29 H 0.860770 0.501219 0.924718 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8028(3) 0.6541(3) 0.93920(16) 0.0462(9) Uani 1 1 d . . . . .
H30 H 0.823250 0.665969 0.975227 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7764(2) 0.5026(3) 0.81999(15) 0.0378(7) Uani 1 1 d . . . . .
H31A H 0.839779 0.466608 0.824344 0.045 Uiso 1 1 calc R U . . .
H31B H 0.763863 0.542777 0.786511 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7010(2) 0.4108(3) 0.81893(16) 0.0412(8) Uani 1 1 d . . . . .
H32A H 0.702994 0.359037 0.789835 0.049 Uiso 1 1 calc R U . . .
H32B H 0.717292 0.366261 0.851154 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6013(2) 0.4549(3) 0.81355(16) 0.0390(8) Uani 1 1 d . . . . .
C34 C 0.5461(2) 0.5063(3) 0.77009(15) 0.0373(7) Uani 1 1 d . . . . .
C35 C 0.5636(3) 0.5326(3) 0.72089(15) 0.0428(8) Uani 1 1 d . . . . .
H35 H 0.622796 0.512384 0.712673 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4960(3) 0.5872(4) 0.68459(16) 0.0477(9) Uani 1 1 d . . . . .
H36 H 0.509244 0.604232 0.651722 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4072(3) 0.6181(4) 0.69581(16) 0.0512(10) Uani 1 1 d . . . . .
H37 H 0.361279 0.655780 0.670505 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3871(3) 0.5938(3) 0.74337(16) 0.0452(9) Uani 1 1 d . . . . .
H38 H 0.326956 0.613856 0.750390 0.054 Uiso 1 1 calc R U . . .
C39 C 0.4545(2) 0.5400(3) 0.78137(15) 0.0380(7) Uani 1 1 d . . . . .
C40 C 0.4567(2) 0.5084(3) 0.83358(15) 0.0367(7) Uani 1 1 d . . . . .
C41 C 0.3907(3) 0.5214(3) 0.86583(16) 0.0407(8) Uani 1 1 d . . . . .
H41 H 0.330074 0.553802 0.852693 0.049 Uiso 1 1 calc R U . . .
C42 C 0.4143(3) 0.4869(3) 0.91642(17) 0.0459(9) Uani 1 1 d . . . . .
H42 H 0.370230 0.496571 0.938410 0.055 Uiso 1 1 calc R U . . .
C43 C 0.5035(3) 0.4373(3) 0.93559(18) 0.0484(9) Uani 1 1 d . . . . .
H43 H 0.518422 0.413115 0.970497 0.058 Uiso 1 1 calc R U . . .
C44 C 0.5698(3) 0.4228(3) 0.90523(17) 0.0458(9) Uani 1 1 d . . . . .
H44 H 0.629993 0.390194 0.919237 0.055 Uiso 1 1 calc R U . . .
C45 C 0.5475(3) 0.4570(3) 0.85303(16) 0.0401(8) Uani 1 1 d . . . . .
C46 C 0.7089(3) 0.8310(3) 0.91739(13) 0.0372(7) Uani 1 1 d . . . . .
C47 C 0.6226(3) 0.8321(3) 0.93419(13) 0.0385(7) Uani 1 1 d . . . . .
C48 C 0.5874(3) 0.9357(3) 0.94630(14) 0.0400(8) Uani 1 1 d . . . . .
H48 H 0.527810 0.938222 0.956603 0.048 Uiso 1 1 calc R U . . .
C49 C 0.6371(3) 1.0359(3) 0.94373(14) 0.0417(8) Uani 1 1 d . . . . .
C50 C 0.7233(3) 1.0309(3) 0.92742(15) 0.0443(8) Uani 1 1 d . . . . .
H50 H 0.758228 1.098567 0.926022 0.053 Uiso 1 1 calc R U . . .
C51 C 0.7600(3) 0.9292(3) 0.91308(15) 0.0431(8) Uani 1 1 d . . . . .
C52 C 0.5712(3) 0.7238(3) 0.94060(17) 0.0484(9) Uani 1 1 d . . . . .
H52A H 0.558786 0.682152 0.907945 0.073 Uiso 1 1 calc R U . . .
H52B H 0.510710 0.741198 0.950594 0.073 Uiso 1 1 calc R U . . .
H52C H 0.610583 0.677564 0.967424 0.073 Uiso 1 1 calc R U . . .
C53 C 0.6001(3) 1.1470(3) 0.95912(17) 0.0503(9) Uani 1 1 d . . . . .
H53A H 0.536631 1.136157 0.966573 0.075 Uiso 1 1 calc R U . . .
H53B H 0.596463 1.201351 0.930865 0.075 Uiso 1 1 calc R U . . .
H53C H 0.643252 1.175967 0.989924 0.075 Uiso 1 1 calc R U . . .
C54 C 0.8511(3) 0.9261(4) 0.8939(2) 0.0607(12) Uani 1 1 d . . . . .
H54A H 0.893828 0.869750 0.913480 0.091 Uiso 1 1 calc R U . . .
H54B H 0.881437 1.000593 0.898452 0.091 Uiso 1 1 calc R U . . .
H54C H 0.837649 0.905941 0.857279 0.091 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 C1 3.067(3) . ?
Rb1 C6 3.277(3) 2_746 ?
Rb1 C7 3.088(3) 2_746 ?
Rb1 C7 3.284(3) . ?
Rb1 C8 3.402(4) . ?
Rb1 C9 3.421(4) . ?
Rb1 C10 3.342(4) . ?
Rb1 C11 3.251(3) . ?
Rb1 C12 3.238(3) 2_746 ?
Rb1 C12 3.209(3) . ?
Rb1 C13 3.528(3) 2_746 ?
Rb1 C18 3.543(3) 2_746 ?
Rb2 C4 3.635(4) . ?
Rb2 C28 3.088(3) . ?
Rb2 C33 3.618(4) 2_656 ?
Rb2 C34 3.157(3) 2_656 ?
Rb2 C34 3.327(4) . ?
Rb2 C35 3.363(4) 2_656 ?
Rb2 C35 3.430(4) . ?
Rb2 C36 3.472(4) . ?
Rb2 C37 3.414(4) . ?
Rb2 C38 3.310(4) . ?
Rb2 C39 3.241(3) . ?
Rb2 C39 3.438(3) 2_656 ?
N1 C1 1.362(4) . ?
N1 C2 1.380(5) . ?
N1 C4 1.450(5) . ?
N2 C1 1.362(5) . ?
N2 C3 1.397(5) . ?
N2 C19 1.428(5) . ?
N3 C28 1.363(4) . ?
N3 C29 1.385(5) . ?
N3 C31 1.452(5) . ?
N4 C28 1.369(5) . ?
N4 C30 1.386(5) . ?
N4 C46 1.434(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(6) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.540(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.503(4) . ?
C6 C7 1.404(5) . ?
C6 C18 1.417(5) . ?
C7 C8 1.423(5) . ?
C7 C12 1.443(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(5) . ?
C12 C13 1.432(5) . ?
C13 C14 1.408(5) . ?
C13 C18 1.444(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.412(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.412(5) . ?
C19 C20 1.403(5) . ?
C19 C24 1.400(5) . ?
C20 C21 1.388(5) . ?
C20 C25 1.500(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(5) . ?
C22 C23 1.389(5) . ?
C22 C26 1.512(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(5) . ?
C24 C27 1.511(5) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.347(6) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.531(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.502(5) . ?
C33 C34 1.398(5) . ?
C33 C45 1.422(5) . ?
C34 C35 1.412(5) . ?
C34 C39 1.462(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.415(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(6) . ?
C39 C40 1.427(5) . ?
C40 C41 1.408(5) . ?
C40 C45 1.436(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.406(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.414(6) . ?
C46 C47 1.399(5) . ?
C46 C51 1.392(5) . ?
C47 C48 1.389(5) . ?
C47 C52 1.506(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(5) . ?
C49 C50 1.394(6) . ?
C49 C53 1.506(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(5) . ?
C51 C54 1.497(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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 Rb1 C6 168.42(9) . 2_746 ?
C1 Rb1 C7 71.44(9) . . ?
C1 Rb1 C7 143.32(9) . 2_746 ?
C1 Rb1 C8 82.27(9) . . ?
C1 Rb1 C9 105.35(9) . . ?
C1 Rb1 C10 121.42(9) . . ?
C1 Rb1 C11 111.81(9) . . ?
C1 Rb1 C12 86.81(9) . . ?
C1 Rb1 C12 127.53(9) . 2_746 ?
C1 Rb1 C13 133.94(8) . 2_746 ?
C1 Rb1 C18 155.22(8) . 2_746 ?
C6 Rb1 C7 120.10(8) 2_746 . ?
C6 Rb1 C8 108.72(9) 2_746 . ?
C6 Rb1 C9 85.49(9) 2_746 . ?
C6 Rb1 C10 70.16(9) 2_746 . ?
C6 Rb1 C13 39.93(8) 2_746 2_746 ?
C6 Rb1 C18 23.57(8) 2_746 2_746 ?
C7 Rb1 C6 25.25(9) 2_746 2_746 ?
C7 Rb1 C7 143.85(3) 2_746 . ?
C7 Rb1 C8 133.71(9) 2_746 . ?
C7 Rb1 C8 24.49(9) . . ?
C7 Rb1 C9 110.44(9) 2_746 . ?
C7 Rb1 C9 42.29(9) . . ?
C7 Rb1 C10 50.30(9) . . ?
C7 Rb1 C10 95.05(9) 2_746 . ?
C7 Rb1 C11 100.07(9) 2_746 . ?
C7 Rb1 C12 26.24(8) 2_746 2_746 ?
C7 Rb1 C12 122.71(8) 2_746 . ?
C7 Rb1 C13 40.15(8) 2_746 2_746 ?
C7 Rb1 C13 132.43(8) . 2_746 ?
C7 Rb1 C18 116.54(8) . 2_746 ?
C7 Rb1 C18 39.25(8) 2_746 2_746 ?
C8 Rb1 C9 23.28(9) . . ?
C8 Rb1 C13 109.05(8) . 2_746 ?
C8 Rb1 C18 97.35(8) . 2_746 ?
C9 Rb1 C13 90.45(9) . 2_746 ?
C9 Rb1 C18 75.15(8) . 2_746 ?
C10 Rb1 C8 42.27(9) . . ?
C10 Rb1 C9 24.15(9) . . ?
C10 Rb1 C13 89.85(9) . 2_746 ?
C10 Rb1 C18 68.55(8) . 2_746 ?
C11 Rb1 C6 78.88(8) . 2_746 ?
C11 Rb1 C7 44.33(8) . . ?
C11 Rb1 C8 50.14(8) . . ?
C11 Rb1 C9 42.43(9) . . ?
C11 Rb1 C10 23.96(9) . . ?
C11 Rb1 C13 108.87(9) . 2_746 ?
C11 Rb1 C18 85.62(8) . 2_746 ?
C12 Rb1 C6 41.91(8) 2_746 2_746 ?
C12 Rb1 C6 103.61(8) . 2_746 ?
C12 Rb1 C7 25.65(8) . . ?
C12 Rb1 C7 155.53(9) 2_746 . ?
C12 Rb1 C8 43.61(8) . . ?
C12 Rb1 C8 132.96(9) 2_746 . ?
C12 Rb1 C9 49.75(9) . . ?
C12 Rb1 C9 113.26(9) 2_746 . ?
C12 Rb1 C10 43.04(9) . . ?
C12 Rb1 C10 107.61(9) 2_746 . ?
C12 Rb1 C11 120.64(9) 2_746 . ?
C12 Rb1 C11 25.10(9) . . ?
C12 Rb1 C12 145.516(19) . 2_746 ?
C12 Rb1 C13 132.63(9) . 2_746 ?
C12 Rb1 C13 23.94(8) 2_746 2_746 ?
C12 Rb1 C18 39.50(8) 2_746 2_746 ?
C12 Rb1 C18 110.08(8) . 2_746 ?
C13 Rb1 C18 23.57(8) 2_746 2_746 ?
C28 Rb2 C4 77.02(9) . . ?
C28 Rb2 C33 164.03(8) . 2_656 ?
C28 Rb2 C34 146.94(10) . 2_656 ?
C28 Rb2 C34 71.04(9) . . ?
C28 Rb2 C35 134.21(10) . 2_656 ?
C28 Rb2 C35 81.03(10) . . ?
C28 Rb2 C36 103.77(10) . . ?
C28 Rb2 C37 120.06(10) . . ?
C28 Rb2 C38 111.59(10) . . ?
C28 Rb2 C39 87.21(9) . . ?
C28 Rb2 C39 126.33(9) . 2_656 ?
C33 Rb2 C4 91.37(8) 2_656 . ?
C34 Rb2 C4 81.61(8) . . ?
C34 Rb2 C4 96.76(9) 2_656 . ?
C34 Rb2 C33 118.59(9) . 2_656 ?
C34 Rb2 C33 22.51(9) 2_656 2_656 ?
C34 Rb2 C34 140.95(3) 2_656 . ?
C34 Rb2 C35 148.78(9) . 2_656 ?
C34 Rb2 C35 24.07(9) . . ?
C34 Rb2 C35 124.98(10) 2_656 . ?
C34 Rb2 C35 24.76(10) 2_656 2_656 ?
C34 Rb2 C36 102.40(10) 2_656 . ?
C34 Rb2 C36 41.80(10) . . ?
C34 Rb2 C37 49.58(10) . . ?
C34 Rb2 C37 91.38(10) 2_656 . ?
C34 Rb2 C38 101.36(10) 2_656 . ?
C34 Rb2 C39 25.16(8) 2_656 2_656 ?
C34 Rb2 C39 145.69(9) . 2_656 ?
C34 Rb2 C39 125.45(9) 2_656 . ?
C35 Rb2 C4 61.69(8) . . ?
C35 Rb2 C4 117.94(9) 2_656 . ?
C35 Rb2 C33 43.08(9) 2_656 2_656 ?
C35 Rb2 C33 103.28(9) . 2_656 ?
C35 Rb2 C35 144.756(19) 2_656 . ?
C35 Rb2 C36 121.88(10) 2_656 . ?
C35 Rb2 C36 23.05(10) . . ?
C35 Rb2 C37 104.59(10) 2_656 . ?
C35 Rb2 C39 42.42(9) 2_656 2_656 ?
C35 Rb2 C39 122.22(10) . 2_656 ?
C36 Rb2 C4 64.33(9) . . ?
C36 Rb2 C33 80.36(9) . 2_656 ?
C37 Rb2 C4 86.17(9) . . ?
C37 Rb2 C33 69.17(10) . 2_656 ?
C37 Rb2 C35 41.57(9) . . ?
C37 Rb2 C36 23.71(9) . . ?
C37 Rb2 C39 103.04(10) . 2_656 ?
C38 Rb2 C4 105.99(9) . . ?
C38 Rb2 C33 81.92(9) . 2_656 ?
C38 Rb2 C34 43.77(9) . . ?
C38 Rb2 C35 49.31(9) . . ?
C38 Rb2 C35 105.23(10) . 2_656 ?
C38 Rb2 C36 41.79(9) . . ?
C38 Rb2 C37 23.61(10) . . ?
C38 Rb2 C39 119.91(10) . 2_656 ?
C39 Rb2 C4 75.52(8) 2_656 . ?
C39 Rb2 C4 104.77(8) . . ?
C39 Rb2 C33 38.56(8) 2_656 2_656 ?
C39 Rb2 C33 106.55(9) . 2_656 ?
C39 Rb2 C34 25.68(8) . . ?
C39 Rb2 C35 124.25(9) . 2_656 ?
C39 Rb2 C35 43.19(9) . . ?
C39 Rb2 C36 104.38(10) 2_656 . ?
C39 Rb2 C36 49.26(10) . . ?
C39 Rb2 C37 42.43(10) . . ?
C39 Rb2 C38 24.63(10) . . ?
C39 Rb2 C39 144.260(19) . 2_656 ?
C1 N1 C2 112.9(3) . . ?
C1 N1 C4 124.6(3) . . ?
C2 N1 C4 122.3(3) . . ?
C1 N2 C3 112.2(3) . . ?
C1 N2 C19 124.9(3) . . ?
C3 N2 C19 122.9(3) . . ?
C28 N3 C29 112.6(3) . . ?
C28 N3 C31 123.7(3) . . ?
C29 N3 C31 123.5(3) . . ?
C28 N4 C30 112.7(3) . . ?
C28 N4 C46 123.0(3) . . ?
C30 N4 C46 124.4(3) . . ?
N1 C1 Rb1 136.4(2) . . ?
N2 C1 Rb1 116.8(2) . . ?
N2 C1 N1 102.3(3) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.5(3) . . ?
C3 C2 H2 126.8 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.2(3) . . ?
C2 C3 H3 126.9 . . ?
Rb2 C4 H4A 63.8 . . ?
Rb2 C4 H4B 44.3 . . ?
N1 C4 Rb2 128.3(2) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
N1 C4 C5 112.7(3) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 Rb2 117.9(2) . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.5(3) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 Rb1 111.9(2) . 2_756 ?
C7 C6 Rb1 69.80(18) . 2_756 ?
C7 C6 C5 126.2(3) . . ?
C7 C6 C18 107.0(3) . . ?
C18 C6 Rb1 88.80(19) . 2_756 ?
C18 C6 C5 126.5(3) . . ?
Rb1 C7 Rb1 154.55(11) 2_756 . ?
C6 C7 Rb1 112.8(2) . . ?
C6 C7 Rb1 84.95(19) . 2_756 ?
C6 C7 C8 131.7(3) . . ?
C6 C7 C12 109.9(3) . . ?
C8 C7 Rb1 99.6(2) . 2_756 ?
C8 C7 Rb1 82.42(19) . . ?
C8 C7 C12 118.4(3) . . ?
C12 C7 Rb1 82.72(18) . 2_756 ?
C12 C7 Rb1 74.28(18) . . ?
Rb1 C8 Rb1 124.87(10) . 2_756 ?
Rb1 C8 H8 118.6 . . ?
Rb1 C8 H8 107.1 2_756 . ?
C7 C8 Rb1 73.09(19) . . ?
C7 C8 Rb1 57.55(17) . 2_756 ?
C7 C8 H8 120.1 . . ?
C9 C8 Rb1 79.1(2) . . ?
C9 C8 Rb1 104.0(2) . 2_756 ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
Rb1 C9 H9 119.0 . . ?
C8 C9 Rb1 77.6(2) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(4) . . ?
C10 C9 Rb1 74.8(2) . . ?
C10 C9 H9 119.4 . . ?
Rb1 C10 H10 115.4 . . ?
C9 C10 Rb1 81.1(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 Rb1 74.3(2) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
Rb1 C11 H11 113.0 . . ?
C10 C11 Rb1 81.7(2) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 Rb1 75.80(19) . . ?
C12 C11 H11 119.9 . . ?
Rb1 C12 Rb1 149.15(11) . 2_756 ?
C7 C12 Rb1 71.05(17) . 2_756 ?
C7 C12 Rb1 80.07(18) . . ?
C11 C12 Rb1 79.11(19) . . ?
C11 C12 Rb1 105.9(2) . 2_756 ?
C11 C12 C7 120.0(3) . . ?
C11 C12 C13 133.2(3) . . ?
C13 C12 Rb1 109.5(2) . . ?
C13 C12 Rb1 89.46(19) . 2_756 ?
C13 C12 C7 106.8(3) . . ?
C12 C13 Rb1 66.60(18) . 2_756 ?
C12 C13 C18 106.8(3) . . ?
C14 C13 Rb1 121.7(2) . 2_756 ?
C14 C13 C12 132.6(3) . . ?
C14 C13 C18 120.5(3) . . ?
C18 C13 Rb1 78.79(19) . 2_756 ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(4) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C6 C18 Rb1 67.63(19) . 2_756 ?
C6 C18 C13 109.4(3) . . ?
C13 C18 Rb1 77.64(19) . 2_756 ?
C17 C18 Rb1 121.5(2) . 2_756 ?
C17 C18 C6 132.2(3) . . ?
C17 C18 C13 118.4(3) . . ?
C20 C19 N2 119.1(3) . . ?
C24 C19 N2 119.0(3) . . ?
C24 C19 C20 121.9(3) . . ?
C19 C20 C25 121.4(3) . . ?
C21 C20 C19 117.3(3) . . ?
C21 C20 C25 121.2(3) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.8(3) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C23 118.0(4) . . ?
C21 C22 C26 120.3(4) . . ?
C23 C22 C26 121.6(4) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.1(4) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C27 121.3(3) . . ?
C23 C24 C19 117.9(3) . . ?
C23 C24 C27 120.8(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 Rb2 138.5(3) . . ?
N3 C28 N4 102.1(3) . . ?
N4 C28 Rb2 114.7(2) . . ?
N3 C29 H29 126.7 . . ?
C30 C29 N3 106.5(3) . . ?
C30 C29 H29 126.7 . . ?
N4 C30 H30 127.0 . . ?
C29 C30 N4 106.1(3) . . ?
C29 C30 H30 127.0 . . ?
Rb1 C31 H31A 48.6 . . ?
Rb1 C31 H31B 59.9 . . ?
N3 C31 Rb1 130.5(2) . . ?
N3 C31 H31A 109.0 . . ?
N3 C31 H31B 109.0 . . ?
N3 C31 C32 112.8(3) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 Rb1 116.3(2) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.3(3) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C32 C33 Rb2 108.2(2) . 2_646 ?
C34 C33 Rb2 59.88(19) . 2_646 ?
C34 C33 C32 126.8(3) . . ?
C34 C33 C45 107.2(3) . . ?
C45 C33 Rb2 100.2(2) . 2_646 ?
C45 C33 C32 125.9(4) . . ?
Rb2 C34 Rb2 150.23(13) 2_646 . ?
C33 C34 Rb2 110.6(2) . . ?
C33 C34 Rb2 97.6(2) . 2_646 ?
C33 C34 C35 132.7(3) . . ?
C33 C34 C39 109.5(3) . . ?
C35 C34 Rb2 85.8(2) . 2_646 ?
C35 C34 Rb2 82.1(2) . . ?
C35 C34 C39 117.8(3) . . ?
C39 C34 Rb2 88.2(2) . 2_646 ?
C39 C34 Rb2 73.86(19) . . ?
Rb2 C35 Rb2 134.61(12) 2_646 . ?
Rb2 C35 H35 117.1 . . ?
Rb2 C35 H35 104.0 2_646 . ?
C34 C35 Rb2 73.9(2) . . ?
C34 C35 Rb2 69.4(2) . 2_646 ?
C34 C35 H35 119.5 . . ?
C36 C35 Rb2 96.4(2) . 2_646 ?
C36 C35 Rb2 80.2(2) . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
Rb2 C36 H36 118.5 . . ?
C35 C36 Rb2 76.8(2) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(4) . . ?
C37 C36 Rb2 75.9(2) . . ?
C37 C36 H36 119.7 . . ?
Rb2 C37 H37 116.4 . . ?
C36 C37 Rb2 80.4(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 Rb2 74.0(2) . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
Rb2 C38 H38 113.3 . . ?
C37 C38 Rb2 82.4(3) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(3) . . ?
C39 C38 Rb2 74.9(2) . . ?
C39 C38 H38 119.7 . . ?
Rb2 C39 Rb2 139.53(12) . 2_646 ?
C34 C39 Rb2 66.63(18) . 2_646 ?
C34 C39 Rb2 80.45(19) . . ?
C38 C39 Rb2 95.5(2) . 2_646 ?
C38 C39 Rb2 80.4(2) . . ?
C38 C39 C34 119.7(3) . . ?
C38 C39 C40 133.8(3) . . ?
C40 C39 Rb2 107.8(2) . . ?
C40 C39 Rb2 103.8(2) . 2_646 ?
C40 C39 C34 106.5(3) . . ?
C39 C40 C45 107.3(3) . . ?
C41 C40 C39 132.5(3) . . ?
C41 C40 C45 120.2(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 121.9(4) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(4) . . ?
C45 C44 H44 120.3 . . ?
C33 C45 C40 109.5(3) . . ?
C44 C45 C33 131.8(3) . . ?
C44 C45 C40 118.7(3) . . ?
C47 C46 N4 119.0(3) . . ?
C51 C46 N4 118.6(3) . . ?
C51 C46 C47 122.3(3) . . ?
C46 C47 C52 121.0(3) . . ?
C48 C47 C46 118.0(3) . . ?
C48 C47 C52 121.0(3) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(4) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C53 121.3(4) . . ?
C50 C49 C48 118.3(3) . . ?
C50 C49 C53 120.4(4) . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C51 122.0(4) . . ?
C51 C50 H50 119.0 . . ?
C46 C51 C50 117.5(4) . . ?
C46 C51 C54 121.3(4) . . ?
C50 C51 C54 121.2(4) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
Rb1 C6 C7 Rb1 -161.14(17) 2_756 . . . ?
Rb1 C6 C7 C8 98.3(4) 2_756 . . . ?
Rb1 C6 C7 C12 -80.4(2) 2_756 . . . ?
Rb1 C6 C18 C13 67.0(2) 2_756 . . . ?
Rb1 C6 C18 C17 -112.9(4) 2_756 . . . ?
Rb1 C7 C8 Rb1 -154.33(12) 2_756 . . . ?
Rb1 C7 C8 Rb1 154.33(12) . . . 2_756 ?
Rb1 C7 C8 C9 -88.0(3) 2_756 . . . ?
Rb1 C7 C8 C9 66.3(3) . . . . ?
Rb1 C7 C12 Rb1 -169.01(9) . . . 2_756 ?
Rb1 C7 C12 Rb1 169.01(9) 2_756 . . . ?
Rb1 C7 C12 C11 97.8(3) 2_756 . . . ?
Rb1 C7 C12 C11 -71.2(3) . . . . ?
Rb1 C7 C12 C13 107.5(2) . . . . ?
Rb1 C7 C12 C13 -83.4(2) 2_756 . . . ?
Rb1 C8 C9 Rb1 -123.51(12) 2_756 . . . ?
Rb1 C8 C9 C10 63.5(3) . . . . ?
Rb1 C8 C9 C10 -60.0(4) 2_756 . . . ?
Rb1 C9 C10 C11 65.8(3) . . . . ?
Rb1 C10 C11 C12 68.2(3) . . . . ?
Rb1 C11 C12 Rb1 148.67(13) . . . 2_756 ?
Rb1 C11 C12 C7 71.7(3) . . . . ?
Rb1 C11 C12 C13 -106.6(4) . . . . ?
Rb1 C12 C13 Rb1 155.17(17) . . . 2_756 ?
Rb1 C12 C13 C14 112.3(4) 2_756 . . . ?
Rb1 C12 C13 C14 -92.5(4) . . . . ?
Rb1 C12 C13 C18 85.8(3) . . . . ?
Rb1 C12 C13 C18 -69.4(2) 2_756 . . . ?
Rb1 C13 C14 C15 -95.1(3) 2_756 . . . ?
Rb1 C13 C18 C6 -60.6(2) 2_756 . . . ?
Rb1 C13 C18 C17 119.3(3) 2_756 . . . ?
Rb1 C31 C32 C33 -128.8(3) . . . . ?
Rb2 C4 C5 C6 134.5(2) . . . . ?
Rb2 C33 C34 Rb2 170.3(2) 2_646 . . . ?
Rb2 C33 C34 C35 -91.3(4) 2_646 . . . ?
Rb2 C33 C34 C39 90.8(3) 2_646 . . . ?
Rb2 C33 C45 C40 -60.3(3) 2_646 . . . ?
Rb2 C33 C45 C44 122.5(4) 2_646 . . . ?
Rb2 C34 C35 Rb2 -152.75(10) . . . 2_646 ?
Rb2 C34 C35 Rb2 152.75(10) 2_646 . . . ?
Rb2 C34 C35 C36 -67.6(4) . . . . ?
Rb2 C34 C35 C36 85.1(4) 2_646 . . . ?
Rb2 C34 C39 Rb2 155.93(10) . . . 2_646 ?
Rb2 C34 C39 Rb2 -155.93(10) 2_646 . . . ?
Rb2 C34 C39 C38 73.2(3) . . . . ?
Rb2 C34 C39 C38 -82.8(3) 2_646 . . . ?
Rb2 C34 C39 C40 98.2(2) 2_646 . . . ?
Rb2 C34 C39 C40 -105.9(2) . . . . ?
Rb2 C35 C36 Rb2 134.24(11) 2_646 . . . ?
Rb2 C35 C36 C37 69.8(4) 2_646 . . . ?
Rb2 C35 C36 C37 -64.5(4) . . . . ?
Rb2 C36 C37 C38 -65.0(4) . . . . ?
Rb2 C37 C38 C39 -67.4(3) . . . . ?
Rb2 C38 C39 Rb2 -139.35(11) . . . 2_646 ?
Rb2 C38 C39 C34 -73.2(3) . . . . ?
Rb2 C38 C39 C40 105.6(4) . . . . ?
Rb2 C39 C40 C41 93.3(4) . . . . ?
Rb2 C39 C40 C41 -112.4(4) 2_646 . . . ?
Rb2 C39 C40 C45 69.3(3) 2_646 . . . ?
Rb2 C39 C40 C45 -85.0(3) . . . . ?
N1 C2 C3 N2 -0.9(4) . . . . ?
N1 C4 C5 C6 -56.6(4) . . . . ?
N2 C19 C20 C21 176.8(3) . . . . ?
N2 C19 C20 C25 -4.3(5) . . . . ?
N2 C19 C24 C23 -177.4(3) . . . . ?
N2 C19 C24 C27 1.9(5) . . . . ?
N3 C29 C30 N4 -0.3(4) . . . . ?
N3 C31 C32 C33 57.6(4) . . . . ?
N4 C46 C47 C48 -179.4(3) . . . . ?
N4 C46 C47 C52 2.5(5) . . . . ?
N4 C46 C51 C50 -178.4(3) . . . . ?
N4 C46 C51 C54 1.5(6) . . . . ?
C1 N1 C2 C3 0.9(4) . . . . ?
C1 N1 C4 Rb2 -97.1(3) . . . . ?
C1 N1 C4 C5 95.4(4) . . . . ?
C1 N2 C3 C2 0.6(5) . . . . ?
C1 N2 C19 C20 73.1(5) . . . . ?
C1 N2 C19 C24 -108.9(4) . . . . ?
C2 N1 C1 Rb1 153.3(3) . . . . ?
C2 N1 C1 N2 -0.5(4) . . . . ?
C2 N1 C4 Rb2 88.7(4) . . . . ?
C2 N1 C4 C5 -78.8(4) . . . . ?
C3 N2 C1 Rb1 -160.1(2) . . . . ?
C3 N2 C1 N1 -0.1(4) . . . . ?
C3 N2 C19 C20 -105.3(4) . . . . ?
C3 N2 C19 C24 72.6(5) . . . . ?
C4 N1 C1 Rb1 -21.4(5) . . . . ?
C4 N1 C1 N2 -175.1(3) . . . . ?
C4 N1 C2 C3 175.7(3) . . . . ?
C4 C5 C6 Rb1 -148.5(2) . . . 2_756 ?
C4 C5 C6 C7 -68.1(5) . . . . ?
C4 C5 C6 C18 105.9(4) . . . . ?
C5 C6 C7 Rb1 -102.9(3) . . . 2_756 ?
C5 C6 C7 Rb1 96.0(3) . . . . ?
C5 C6 C7 C8 -4.6(6) . . . . ?
C5 C6 C7 C12 176.8(3) . . . . ?
C5 C6 C18 Rb1 116.7(3) . . . 2_756 ?
C5 C6 C18 C13 -176.3(3) . . . . ?
C5 C6 C18 C17 3.7(6) . . . . ?
C6 C7 C8 Rb1 113.9(4) . . . . ?
C6 C7 C8 Rb1 -91.7(4) . . . 2_756 ?
C6 C7 C8 C9 -179.7(4) . . . . ?
C6 C7 C12 Rb1 81.9(2) . . . 2_756 ?
C6 C7 C12 Rb1 -109.1(2) . . . . ?
C6 C7 C12 C11 179.7(3) . . . . ?
C6 C7 C12 C13 -1.5(4) . . . . ?
C7 C6 C18 Rb1 -68.4(2) . . . 2_756 ?
C7 C6 C18 C13 -1.4(4) . . . . ?
C7 C6 C18 C17 178.7(4) . . . . ?
C7 C8 C9 Rb1 -63.2(3) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C7 C12 C13 Rb1 70.0(2) . . . 2_756 ?
C7 C12 C13 C14 -177.7(3) . . . . ?
C7 C12 C13 C18 0.6(4) . . . . ?
C8 C7 C12 Rb1 72.0(3) . . . . ?
C8 C7 C12 Rb1 -97.0(3) . . . 2_756 ?
C8 C7 C12 C11 0.9(5) . . . . ?
C8 C7 C12 C13 179.6(3) . . . . ?
C8 C9 C10 Rb1 -64.9(3) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C9 C10 C11 Rb1 -69.4(3) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C10 C11 C12 Rb1 -71.4(3) . . . . ?
C10 C11 C12 Rb1 77.3(3) . . . 2_756 ?
C10 C11 C12 C7 0.3(5) . . . . ?
C10 C11 C12 C13 -178.0(4) . . . . ?
C11 C12 C13 Rb1 -111.5(4) . . . 2_756 ?
C11 C12 C13 C14 0.8(6) . . . . ?
C11 C12 C13 C18 179.1(4) . . . . ?
C12 C7 C8 Rb1 86.8(3) . . . 2_756 ?
C12 C7 C8 Rb1 -67.5(3) . . . . ?
C12 C7 C8 C9 -1.2(5) . . . . ?
C12 C13 C14 C15 178.7(3) . . . . ?
C12 C13 C18 Rb1 61.1(2) . . . 2_756 ?
C12 C13 C18 C6 0.5(4) . . . . ?
C12 C13 C18 C17 -179.6(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C13 C18 Rb1 -120.3(3) . . . 2_756 ?
C14 C13 C18 C6 179.1(3) . . . . ?
C14 C13 C18 C17 -1.0(5) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 Rb1 93.3(4) . . . 2_756 ?
C16 C17 C18 C6 -179.3(4) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C18 C6 C7 Rb1 -79.0(3) . . . . ?
C18 C6 C7 Rb1 82.2(2) . . . 2_756 ?
C18 C6 C7 C8 -179.5(3) . . . . ?
C18 C6 C7 C12 1.8(4) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
C19 N2 C1 Rb1 21.3(4) . . . . ?
C19 N2 C1 N1 -178.7(3) . . . . ?
C19 N2 C3 C2 179.3(3) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C19 C24 C23 0.5(5) . . . . ?
C20 C19 C24 C27 179.8(4) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C20 C21 C22 C26 179.7(4) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C19 0.4(6) . . . . ?
C22 C23 C24 C27 -178.9(4) . . . . ?
C24 C19 C20 C21 -1.1(5) . . . . ?
C24 C19 C20 C25 177.8(4) . . . . ?
C25 C20 C21 C22 -178.0(4) . . . . ?
C26 C22 C23 C24 179.7(4) . . . . ?
C28 N3 C29 C30 -0.1(4) . . . . ?
C28 N3 C31 Rb1 93.7(4) . . . . ?
C28 N3 C31 C32 -93.7(4) . . . . ?
C28 N4 C30 C29 0.6(4) . . . . ?
C28 N4 C46 C47 93.2(4) . . . . ?
C28 N4 C46 C51 -86.9(4) . . . . ?
C29 N3 C28 Rb2 -152.2(3) . . . . ?
C29 N3 C28 N4 0.4(4) . . . . ?
C29 N3 C31 Rb1 -91.7(4) . . . . ?
C29 N3 C31 C32 80.8(4) . . . . ?
C30 N4 C28 Rb2 159.8(2) . . . . ?
C30 N4 C28 N3 -0.6(4) . . . . ?
C30 N4 C46 C47 -86.3(4) . . . . ?
C30 N4 C46 C51 93.6(4) . . . . ?
C31 N3 C28 Rb2 22.8(5) . . . . ?
C31 N3 C28 N4 175.5(3) . . . . ?
C31 N3 C29 C30 -175.2(3) . . . . ?
C31 C32 C33 Rb2 134.6(3) . . . 2_646 ?
C31 C32 C33 C34 69.1(5) . . . . ?
C31 C32 C33 C45 -107.5(4) . . . . ?
C32 C33 C34 Rb2 90.9(4) . . . 2_646 ?
C32 C33 C34 Rb2 -98.7(4) . . . . ?
C32 C33 C34 C35 -0.4(7) . . . . ?
C32 C33 C34 C39 -178.3(3) . . . . ?
C32 C33 C45 C40 178.3(3) . . . . ?
C32 C33 C45 C44 1.1(6) . . . . ?
C33 C34 C35 Rb2 -110.8(4) . . . . ?
C33 C34 C35 Rb2 96.5(4) . . . 2_646 ?
C33 C34 C35 C36 -178.4(4) . . . . ?
C33 C34 C39 Rb2 106.6(3) . . . . ?
C33 C34 C39 Rb2 -97.4(3) . . . 2_646 ?
C33 C34 C39 C38 179.8(3) . . . . ?
C33 C34 C39 C40 0.7(4) . . . . ?
C34 C33 C45 C40 1.2(4) . . . . ?
C34 C33 C45 C44 -176.0(4) . . . . ?
C34 C35 C36 Rb2 64.4(3) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C34 C39 C40 C41 178.3(4) . . . . ?
C34 C39 C40 C45 0.0(4) . . . . ?
C35 C34 C39 Rb2 -71.6(3) . . . . ?
C35 C34 C39 Rb2 84.3(3) . . . 2_646 ?
C35 C34 C39 C38 1.5(5) . . . . ?
C35 C34 C39 C40 -177.5(3) . . . . ?
C35 C36 C37 Rb2 64.9(4) . . . . ?
C35 C36 C37 C38 -0.1(7) . . . . ?
C36 C37 C38 Rb2 68.4(4) . . . . ?
C36 C37 C38 C39 1.0(7) . . . . ?
C37 C38 C39 Rb2 -67.9(4) . . . 2_646 ?
C37 C38 C39 Rb2 71.4(4) . . . . ?
C37 C38 C39 C34 -1.7(6) . . . . ?
C37 C38 C39 C40 177.0(4) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C38 C39 C40 C45 -178.9(4) . . . . ?
C39 C34 C35 Rb2 -85.8(3) . . . 2_646 ?
C39 C34 C35 Rb2 67.0(3) . . . . ?
C39 C34 C35 C36 -0.6(5) . . . . ?
C39 C40 C41 C42 -176.7(4) . . . . ?
C39 C40 C45 C33 -0.7(4) . . . . ?
C39 C40 C45 C44 176.9(3) . . . . ?
C40 C41 C42 C43 -1.0(5) . . . . ?
C41 C40 C45 C33 -179.3(3) . . . . ?
C41 C40 C45 C44 -1.7(5) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C42 C43 C44 C45 -1.0(6) . . . . ?
C43 C44 C45 C33 178.4(4) . . . . ?
C43 C44 C45 C40 1.4(5) . . . . ?
C45 C33 C34 Rb2 -92.0(3) . . . 2_646 ?
C45 C33 C34 Rb2 78.3(3) . . . . ?
C45 C33 C34 C35 176.7(4) . . . . ?
C45 C33 C34 C39 -1.2(4) . . . . ?
C45 C40 C41 C42 1.4(5) . . . . ?
C46 N4 C28 Rb2 -19.7(4) . . . . ?
C46 N4 C28 N3 179.8(3) . . . . ?
C46 N4 C30 C29 -179.9(3) . . . . ?
C46 C47 C48 C49 -2.2(5) . . . . ?
C47 C46 C51 C50 1.5(6) . . . . ?
C47 C46 C51 C54 -178.7(4) . . . . ?
C47 C48 C49 C50 1.4(6) . . . . ?
C47 C48 C49 C53 -177.4(4) . . . . ?
C48 C49 C50 C51 0.9(6) . . . . ?
C49 C50 C51 C46 -2.3(6) . . . . ?
C49 C50 C51 C54 177.8(4) . . . . ?
C51 C46 C47 C48 0.7(5) . . . . ?
C51 C46 C47 C52 -177.4(4) . . . . ?
C52 C47 C48 C49 175.9(4) . . . . ?
C53 C49 C50 C51 179.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.416
_oxdiff_exptl_absorpt_empirical_full_min 0.793
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_SB067_4
_database_code_depnum_ccdc_archive 'CCDC 2501680'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2025-12-04 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         ?
_chemical_formula_sum            'C46 H69 Cs2 Li N4 Si4'
_chemical_formula_weight         1063.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   25.3737(3)
_cell_length_b                   12.0154(1)
_cell_length_c                   17.5574(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5352.81(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)

_cell_measurement_reflns_used    12318
_cell_measurement_theta_min      3.4880
_cell_measurement_theta_max      71.3100


_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    11.714
_shelx_estimated_absorpt_T_min   0.158
_shelx_estimated_absorpt_T_max   0.387

_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;




_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microsource tube'
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29964
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.071
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             9458
_reflns_number_gt                7783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.857
_reflns_Friedel_fraction_full    0.874

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WinGX'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+34.9050P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.123(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9458
_refine_ls_number_parameters     528
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2063
_refine_ls_wR_factor_gt          0.1982
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.024
_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
Cs1 Cs 0.55626(5) 0.47911(9) 0.44143(6) 0.0724(4) Uani 1 1 d . . . . .
Cs2 Cs 0.56496(6) 0.01219(11) 0.60786(7) 0.0861(5) Uani 1 1 d . . . . .
Li1 Li 0.4743(11) 0.750(3) 0.519(2) 0.065(6) Uani 1 1 d . . . . .
Si1 Si 0.41243(17) 0.6058(4) 0.4158(3) 0.0532(11) Uani 1 1 d . . . . .
Si2 Si 0.49843(19) 0.7634(4) 0.3608(3) 0.0496(10) Uani 1 1 d . . . . .
Si3 Si 0.49185(17) 0.7397(4) 0.6832(3) 0.0448(9) Uani 1 1 d . . . . .
Si4 Si 0.41015(19) 0.9011(4) 0.6214(3) 0.0567(11) Uani 1 1 d . . . . .
N1 N 0.6968(6) 0.4895(12) 0.5634(11) 0.074(4) Uani 1 1 d . . . . .
N2 N 0.7069(6) 0.5555(14) 0.4480(12) 0.082(5) Uani 1 1 d . . . . .
N3 N 0.4676(5) 0.6814(10) 0.4233(6) 0.043(3) Uani 1 1 d . . . . .
N4 N 0.4657(4) 0.8226(10) 0.6163(8) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.6688(8) 0.5317(19) 0.5061(15) 0.089(6) Uani 1 1 d . . . . .
C2 C 0.7558(7) 0.521(2) 0.478(2) 0.124(11) Uani 1 1 d . . . . .
H2 H 0.788813 0.525967 0.452732 0.148 Uiso 1 1 calc R U . . .
C3 C 0.7477(11) 0.478(2) 0.5483(16) 0.104(8) Uani 1 1 d . . . . .
H3 H 0.773605 0.446239 0.580738 0.125 Uiso 1 1 calc R U . . .
C4 C 0.6715(11) 0.4485(19) 0.6315(13) 0.094(7) Uani 1 1 d . . . . .
H4A H 0.634565 0.474763 0.632435 0.113 Uiso 1 1 calc R U . . .
H4B H 0.689678 0.479821 0.676559 0.113 Uiso 1 1 calc R U . . .
C5 C 0.6721(9) 0.3231(18) 0.6368(13) 0.088(6) Uani 1 1 d . . . . .
H5A H 0.657507 0.299987 0.686649 0.105 Uiso 1 1 calc R U . . .
H5B H 0.708886 0.296181 0.633704 0.105 Uiso 1 1 calc R U . . .
C6 C 0.6399(7) 0.2708(17) 0.5733(10) 0.066(4) Uani 1 1 d . U . . .
C7 C 0.6625(8) 0.2109(16) 0.5087(11) 0.070(4) Uani 1 1 d . U . . .
C8 C 0.6212(8) 0.1755(15) 0.4598(11) 0.072(4) Uani 1 1 d . U . . .
C9 C 0.5760(8) 0.2187(15) 0.4902(11) 0.066(4) Uani 1 1 d . U . . .
C10 C 0.5204(9) 0.1995(16) 0.4667(11) 0.076(4) Uani 1 1 d . U . . .
H10 H 0.511835 0.163235 0.420208 0.091 Uiso 1 1 calc R U . . .
C11 C 0.4801(7) 0.239(2) 0.5184(17) 0.084(4) Uani 1 1 d . U . . .
H11 H 0.443942 0.224896 0.508150 0.100 Uiso 1 1 calc R U . . .
C12 C 0.4939(8) 0.2950(19) 0.5794(13) 0.080(5) Uani 1 1 d . U . . .
H12 H 0.466332 0.326996 0.608773 0.096 Uiso 1 1 calc R U . . .
C13 C 0.5434(7) 0.3110(16) 0.6043(12) 0.071(4) Uani 1 1 d . U . . .
H13 H 0.549723 0.345696 0.652070 0.085 Uiso 1 1 calc R U . . .
C14 C 0.5844(8) 0.2770(16) 0.5602(11) 0.065(4) Uani 1 1 d . U . . .
C15 C 0.6383(9) 0.1234(16) 0.3917(10) 0.075(5) Uani 1 1 d . . . . .
H15 H 0.612947 0.112153 0.352653 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6849(10) 0.0908(19) 0.3790(14) 0.090(7) Uani 1 1 d . . . . .
H16 H 0.690798 0.039072 0.339034 0.109 Uiso 1 1 calc R U . . .
C17 C 0.7273(10) 0.1274(19) 0.4209(15) 0.101(7) Uani 1 1 d . . . . .
H17 H 0.762357 0.114520 0.403934 0.121 Uiso 1 1 calc R U . . .
C18 C 0.7170(9) 0.1881(18) 0.4939(13) 0.089(6) Uani 1 1 d . . . . .
H18 H 0.744337 0.209787 0.527713 0.107 Uiso 1 1 calc R U . . .
C19 C 0.7001(7) 0.5969(19) 0.3734(12) 0.074(5) Uani 1 1 d . . . . .
C20 C 0.6909(7) 0.5217(16) 0.3112(19) 0.089(9) Uani 1 1 d . . . . .
C21 C 0.6824(9) 0.563(2) 0.2419(16) 0.093(7) Uani 1 1 d . . . . .
H21 H 0.678295 0.512849 0.200348 0.111 Uiso 1 1 calc R U . . .
C22 C 0.6797(7) 0.6706(19) 0.2294(16) 0.086(7) Uani 1 1 d . . . . .
C23 C 0.6869(8) 0.7458(19) 0.2892(14) 0.084(6) Uani 1 1 d . . . . .
H23 H 0.685371 0.823537 0.279600 0.101 Uiso 1 1 calc R U . . .
C24 C 0.6965(7) 0.7075(17) 0.3632(17) 0.087(7) Uani 1 1 d . . . . .
C25 C 0.6999(10) 0.787(2) 0.4291(15) 0.107(8) Uani 1 1 d . . . . .
H25A H 0.671469 0.771257 0.465198 0.160 Uiso 1 1 calc R U . . .
H25B H 0.696576 0.863480 0.410350 0.160 Uiso 1 1 calc R U . . .
H25C H 0.734028 0.777997 0.454578 0.160 Uiso 1 1 calc R U . . .
C26 C 0.6697(10) 0.709(2) 0.1503(14) 0.103(8) Uani 1 1 d . . . . .
H26A H 0.633181 0.734807 0.145872 0.154 Uiso 1 1 calc R U . . .
H26B H 0.675693 0.647537 0.114783 0.154 Uiso 1 1 calc R U . . .
H26C H 0.693701 0.770545 0.138117 0.154 Uiso 1 1 calc R U . . .
C27 C 0.6972(10) 0.3942(16) 0.3287(15) 0.099(7) Uani 1 1 d . . . . .
H27A H 0.717800 0.384627 0.375428 0.148 Uiso 1 1 calc R U . . .
H27B H 0.715369 0.357894 0.286203 0.148 Uiso 1 1 calc R U . . .
H27C H 0.662289 0.360637 0.335395 0.148 Uiso 1 1 calc R U . . .
C28 C 0.5460(7) 0.6845(17) 0.2912(12) 0.069(5) Uani 1 1 d . . . . .
H28A H 0.574919 0.651054 0.320386 0.104 Uiso 1 1 calc R U . . .
H28B H 0.560474 0.737142 0.254042 0.104 Uiso 1 1 calc R U . . .
H28C H 0.526519 0.625952 0.264525 0.104 Uiso 1 1 calc R U . . .
C29 C 0.5436(8) 0.8598(17) 0.4184(11) 0.070(5) Uani 1 1 d . . . . .
H29A H 0.523197 0.895566 0.458960 0.104 Uiso 1 1 calc R U . . .
H29B H 0.558345 0.916853 0.384692 0.104 Uiso 1 1 calc R U . . .
H29C H 0.572264 0.816168 0.440869 0.104 Uiso 1 1 calc R U . . .
C30 C 0.4525(7) 0.8505(16) 0.2987(11) 0.061(5) Uani 1 1 d . . . . .
H30A H 0.434757 0.802227 0.261703 0.091 Uiso 1 1 calc R U . . .
H30B H 0.472994 0.907159 0.271585 0.091 Uiso 1 1 calc R U . . .
H30C H 0.426053 0.886992 0.330876 0.091 Uiso 1 1 calc R U . . .
C31 C 0.4141(8) 0.494(2) 0.343(2) 0.115(11) Uani 1 1 d . . . . .
H31A H 0.408379 0.525910 0.292463 0.172 Uiso 1 1 calc R U . . .
H31B H 0.386274 0.439343 0.353928 0.172 Uiso 1 1 calc R U . . .
H31C H 0.448468 0.456582 0.344429 0.172 Uiso 1 1 calc R U . . .
C33 C 0.3528(8) 0.686(2) 0.3916(15) 0.100(8) Uani 1 1 d . . . . .
H33A H 0.345260 0.739300 0.432398 0.150 Uiso 1 1 calc R U . . .
H33B H 0.322870 0.634895 0.385964 0.150 Uiso 1 1 calc R U . . .
H33C H 0.358440 0.725940 0.343732 0.150 Uiso 1 1 calc R U . . .
C34 C 0.3962(7) 0.536(2) 0.5113(15) 0.090(8) Uani 1 1 d . . . . .
H34A H 0.425595 0.487914 0.526650 0.135 Uiso 1 1 calc R U . . .
H34B H 0.364224 0.490557 0.505713 0.135 Uiso 1 1 calc R U . . .
H34C H 0.390351 0.592864 0.550215 0.135 Uiso 1 1 calc R U . . .
C35 C 0.5354(9) 0.6376(19) 0.6373(12) 0.079(6) Uani 1 1 d . . . . .
H35A H 0.514031 0.582688 0.609916 0.119 Uiso 1 1 calc R U . . .
H35B H 0.556530 0.599893 0.676228 0.119 Uiso 1 1 calc R U . . .
H35C H 0.558725 0.675839 0.601416 0.119 Uiso 1 1 calc R U . . .
C36 C 0.5299(7) 0.8126(15) 0.7556(11) 0.062(4) Uani 1 1 d . . . . .
H36A H 0.559402 0.851676 0.731386 0.093 Uiso 1 1 calc R U . . .
H36B H 0.543539 0.758892 0.792629 0.093 Uiso 1 1 calc R U . . .
H36C H 0.507246 0.866624 0.781605 0.093 Uiso 1 1 calc R U . . .
C37 C 0.4458(9) 0.6498(19) 0.7376(14) 0.088(7) Uani 1 1 d . . . . .
H37A H 0.418288 0.695956 0.760695 0.132 Uiso 1 1 calc R U . . .
H37B H 0.465245 0.610550 0.777625 0.132 Uiso 1 1 calc R U . . .
H37C H 0.429639 0.595554 0.703094 0.132 Uiso 1 1 calc R U . . .
C38 C 0.3992(11) 0.9653(17) 0.5263(12) 0.087(7) Uani 1 1 d . . . . .
H38A H 0.433106 0.987973 0.504542 0.131 Uiso 1 1 calc R U . . .
H38B H 0.376404 1.030716 0.531696 0.131 Uiso 1 1 calc R U . . .
H38C H 0.382275 0.911121 0.492485 0.131 Uiso 1 1 calc R U . . .
C39 C 0.3496(8) 0.818(2) 0.6509(16) 0.099(8) Uani 1 1 d . . . . .
H39A H 0.352701 0.741767 0.632015 0.149 Uiso 1 1 calc R U . . .
H39B H 0.317972 0.852871 0.629222 0.149 Uiso 1 1 calc R U . . .
H39C H 0.346837 0.817427 0.706549 0.149 Uiso 1 1 calc R U . . .
C40 C 0.4161(10) 1.0220(19) 0.6926(14) 0.098(8) Uani 1 1 d . . . . .
H40A H 0.436754 0.997803 0.736846 0.148 Uiso 1 1 calc R U . . .
H40B H 0.380892 1.044766 0.709322 0.148 Uiso 1 1 calc R U . . .
H40C H 0.433811 1.084980 0.668066 0.148 Uiso 1 1 calc R U . . .
C41 C 0.6734(11) -0.109(2) 0.7661(12) 0.094(7) Uani 0.58(2) 1 d DG U P A 1
C42 C 0.6861(11) -0.002(2) 0.7425(14) 0.088(7) Uani 0.58(2) 1 d DG U P A 1
H42 H 0.684762 0.057964 0.777705 0.106 Uiso 0.58(2) 1 calc R U P A 1
C43 C 0.7009(12) 0.017(2) 0.6674(16) 0.089(7) Uani 0.58(2) 1 d G U P A 1
H43 H 0.709556 0.090515 0.651284 0.106 Uiso 0.58(2) 1 calc R U P A 1
C44 C 0.7029(15) -0.070(3) 0.6159(13) 0.096(8) Uani 0.58(2) 1 d G U P A 1
H44 H 0.712945 -0.057244 0.564602 0.115 Uiso 0.58(2) 1 calc R U P A 1
C45 C 0.6902(18) -0.178(2) 0.6395(15) 0.101(8) Uani 0.58(2) 1 d G U P A 1
H45 H 0.691540 -0.237555 0.604342 0.122 Uiso 0.58(2) 1 calc R U P A 1
C46 C 0.6754(15) -0.1969(19) 0.7146(16) 0.098(8) Uani 0.58(2) 1 d DG U P A 1
H46 H 0.666746 -0.270108 0.730764 0.117 Uiso 0.58(2) 1 calc R U P A 1
C47 C 0.6655(18) -0.136(3) 0.8462(13) 0.113(9) Uani 0.58(2) 1 d D U P A 1
H47A H 0.656913 -0.215074 0.851348 0.169 Uiso 0.58(2) 1 calc R U P A 1
H47B H 0.697844 -0.119666 0.874712 0.169 Uiso 0.58(2) 1 calc R U P A 1
H47C H 0.636507 -0.091026 0.866569 0.169 Uiso 0.58(2) 1 calc R U P A 1
C41A C 0.6749(17) -0.153(4) 0.8006(18) 0.094(7) Uani 0.42(2) 1 d G . P A 2
H41A H 0.667618 -0.178932 0.850725 0.113 Uiso 0.42(2) 1 calc R U P A 2
C42A C 0.6831(15) -0.041(4) 0.7874(18) 0.088(7) Uani 0.42(2) 1 d G . P A 2
H42A H 0.681403 0.010850 0.828416 0.106 Uiso 0.42(2) 1 calc R U P A 2
C43A C 0.6937(17) -0.003(3) 0.714(2) 0.089(7) Uani 0.42(2) 1 d DG . P A 2
H43A H 0.699283 0.074010 0.705020 0.106 Uiso 0.42(2) 1 calc R U P A 2
C44A C 0.696(2) -0.078(3) 0.6540(17) 0.096(8) Uani 0.42(2) 1 d DG . P A 2
C45A C 0.688(2) -0.191(3) 0.667(2) 0.101(8) Uani 0.42(2) 1 d DG . P A 2
H45A H 0.689595 -0.242393 0.626239 0.122 Uiso 0.42(2) 1 calc R U P A 2
C46A C 0.677(2) -0.229(3) 0.741(2) 0.098(8) Uani 0.42(2) 1 d G . P A 2
H46A H 0.671714 -0.305556 0.749635 0.117 Uiso 0.42(2) 1 calc R U P A 2
C47A C 0.720(2) -0.046(5) 0.582(2) 0.113(9) Uani 0.42(2) 1 d D . P A 2
H47D H 0.723760 0.035149 0.580548 0.169 Uiso 0.42(2) 1 calc R U P A 2
H47E H 0.755287 -0.080169 0.578499 0.169 Uiso 0.42(2) 1 calc R U P A 2
H47F H 0.698248 -0.071337 0.540073 0.169 Uiso 0.42(2) 1 calc R U P 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
Cs1 C1 3.14(2) . ?
Cs1 C14 3.280(19) . ?
Cs1 C9 3.283(18) . ?
Cs1 N3 3.327(12) . ?
Cs1 C10 3.508(19) . ?
Cs1 C13 3.52(2) . ?
Cs1 C12 3.64(2) . ?
Cs1 C11 3.72(2) . ?
Cs1 C37 3.90(2) 2_664 ?
Cs1 Si2 3.978(5) . ?
Cs1 Si1 3.980(5) . ?
Cs1 Li1 4.10(4) . ?
Cs2 C9 3.241(19) . ?
Cs2 C14 3.326(19) . ?
Cs2 N4 3.399(12) 1_545 ?
Cs2 C10 3.534(18) . ?
Cs2 C8 3.557(19) . ?
Cs2 C44A 3.59(5) . ?
Cs2 C43 3.60(3) . ?
Cs2 C13 3.63(2) . ?
Cs2 C44 3.64(4) . ?
Cs2 C36 3.642(19) 1_545 ?
Cs2 C6 3.693(19) . ?
Cs2 C30 3.760(19) 2_665 ?
Li1 N3 1.89(4) . ?
Li1 N4 1.92(4) . ?
Li1 Si2 2.86(4) . ?
Li1 Si3 2.91(4) . ?
Li1 Si1 2.96(3) . ?
Li1 Si4 3.02(4) . ?
Si1 N3 1.673(13) . ?
Si1 C33 1.84(2) . ?
Si1 C31 1.86(3) . ?
Si1 C34 1.92(2) . ?
Si2 N3 1.670(12) . ?
Si2 C30 1.910(18) . ?
Si2 C29 1.917(18) . ?
Si2 C28 1.962(19) . ?
Si3 N4 1.676(13) . ?
Si3 C36 1.821(18) . ?
Si3 C35 1.84(2) . ?
Si3 C37 1.85(2) . ?
Si4 N4 1.699(12) . ?
Si4 C38 1.86(2) . ?
Si4 C39 1.90(2) . ?
Si4 C40 1.92(2) . ?
N1 C3 1.33(3) . ?
N1 C1 1.33(3) . ?
N1 C4 1.44(3) . ?
N2 C19 1.41(3) . ?
N2 C2 1.41(2) . ?
N2 C1 1.43(3) . ?
C2 C3 1.35(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.51(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.52(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C14 1.43(3) . ?
C6 C7 1.46(3) . ?
C7 C8 1.42(3) . ?
C7 C18 1.43(3) . ?
C8 C9 1.37(3) . ?
C8 C15 1.42(2) . ?
C9 C14 1.43(2) . ?
C9 C10 1.49(3) . ?
C10 C11 1.45(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.31(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.34(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.36(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.26(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.50(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.34(3) . ?
C19 C20 1.44(3) . ?
C20 C21 1.33(4) . ?
C20 C27 1.57(3) . ?
C21 C22 1.32(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.40(3) . ?
C22 C26 1.49(3) . ?
C23 C24 1.40(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.50(3) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.457(12) . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.3900 . ?
C44A C47A 1.451(12) . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 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 Cs1 C14 73.8(6) . . ?
C1 Cs1 C9 87.6(6) . . ?
C14 Cs1 C9 25.2(4) . . ?
C1 Cs1 N3 120.2(5) . . ?
C14 Cs1 N3 138.5(4) . . ?
C9 Cs1 N3 145.5(4) . . ?
C1 Cs1 C10 112.5(5) . . ?
C14 Cs1 C10 42.9(5) . . ?
C9 Cs1 C10 25.0(5) . . ?
N3 Cs1 C10 122.4(4) . . ?
C1 Cs1 C13 84.6(6) . . ?
C14 Cs1 C13 22.7(4) . . ?
C9 Cs1 C13 41.8(5) . . ?
N3 Cs1 C13 115.8(4) . . ?
C10 Cs1 C13 47.4(5) . . ?
C1 Cs1 C12 106.1(6) . . ?
C14 Cs1 C12 38.9(5) . . ?
C9 Cs1 C12 46.7(5) . . ?
N3 Cs1 C12 102.3(4) . . ?
C10 Cs1 C12 38.9(5) . . ?
C13 Cs1 C12 21.6(4) . . ?
C1 Cs1 C11 119.8(6) . . ?
C14 Cs1 C11 46.3(5) . . ?
C9 Cs1 C11 41.1(5) . . ?
N3 Cs1 C11 104.4(4) . . ?
C10 Cs1 C11 22.9(5) . . ?
C13 Cs1 C11 38.0(5) . . ?
C12 Cs1 C11 20.5(5) . . ?
C1 Cs1 C37 115.1(6) . 2_664 ?
C14 Cs1 C37 107.0(5) . 2_664 ?
C9 Cs1 C37 82.1(5) . 2_664 ?
N3 Cs1 C37 101.1(4) . 2_664 ?
C10 Cs1 C37 74.5(5) . 2_664 ?
C13 Cs1 C37 121.1(5) . 2_664 ?
C12 Cs1 C37 111.3(5) . 2_664 ?
C11 Cs1 C37 91.0(6) . 2_664 ?
C1 Cs1 Si2 107.0(4) . . ?
C14 Cs1 Si2 160.4(4) . . ?
C9 Cs1 Si2 165.4(4) . . ?
N3 Cs1 Si2 24.4(2) . . ?
C10 Cs1 Si2 140.5(3) . . ?
C13 Cs1 Si2 138.5(3) . . ?
C12 Cs1 Si2 126.7(4) . . ?
C11 Cs1 Si2 127.0(3) . . ?
C37 Cs1 Si2 90.5(4) 2_664 . ?
C1 Cs1 Si1 143.0(4) . . ?
C14 Cs1 Si1 123.7(4) . . ?
C9 Cs1 Si1 122.3(4) . . ?
N3 Cs1 Si1 24.4(2) . . ?
C10 Cs1 Si1 98.2(4) . . ?
C13 Cs1 Si1 103.1(3) . . ?
C12 Cs1 Si1 84.8(3) . . ?
C11 Cs1 Si1 82.0(3) . . ?
C37 Cs1 Si1 92.1(3) 2_664 . ?
Si2 Cs1 Si1 45.01(10) . . ?
C1 Cs1 Li1 100.4(6) . . ?
C14 Cs1 Li1 119.1(7) . . ?
C9 Cs1 Li1 138.4(7) . . ?
N3 Cs1 Li1 26.9(5) . . ?
C10 Cs1 Li1 126.0(6) . . ?
C13 Cs1 Li1 97.9(7) . . ?
C12 Cs1 Li1 92.3(7) . . ?
C11 Cs1 Li1 103.3(6) . . ?
C37 Cs1 Li1 128.0(6) 2_664 . ?
Si2 Cs1 Li1 41.4(6) . . ?
Si1 Cs1 Li1 43.0(4) . . ?
C9 Cs2 C14 25.1(4) . . ?
C9 Cs2 N4 127.3(4) . 1_545 ?
C14 Cs2 N4 139.6(4) . 1_545 ?
C9 Cs2 C10 24.9(5) . . ?
C14 Cs2 C10 42.4(5) . . ?
N4 Cs2 C10 102.8(4) 1_545 . ?
C9 Cs2 C8 22.6(4) . . ?
C14 Cs2 C8 39.6(4) . . ?
N4 Cs2 C8 134.4(4) 1_545 . ?
C10 Cs2 C8 42.6(5) . . ?
C9 Cs2 C44A 107.2(7) . . ?
C14 Cs2 C44A 102.0(7) . . ?
N4 Cs2 C44A 118.3(6) 1_545 . ?
C10 Cs2 C44A 130.3(6) . . ?
C8 Cs2 C44A 87.7(6) . . ?
C9 Cs2 C43 95.1(5) . . ?
C14 Cs2 C43 85.1(5) . . ?
N4 Cs2 C43 135.0(4) 1_545 . ?
C10 Cs2 C43 119.9(5) . . ?
C8 Cs2 C43 79.5(5) . . ?
C9 Cs2 C13 41.0(5) . . ?
C14 Cs2 C13 21.9(4) . . ?
N4 Cs2 C13 123.5(3) 1_545 . ?
C10 Cs2 C13 46.4(5) . . ?
C8 Cs2 C13 60.2(4) . . ?
C44A Cs2 C13 116.2(7) . . ?
C43 Cs2 C13 97.6(5) . . ?
C9 Cs2 C44 98.7(6) . . ?
C14 Cs2 C44 97.4(6) . . ?
N4 Cs2 C44 121.8(6) 1_545 . ?
C10 Cs2 C44 120.6(5) . . ?
C8 Cs2 C44 78.1(5) . . ?
C43 Cs2 C44 22.1(2) . . ?
C13 Cs2 C44 114.5(6) . . ?
C9 Cs2 C36 168.2(5) . 1_545 ?
C14 Cs2 C36 147.7(5) . 1_545 ?
N4 Cs2 C36 49.2(3) 1_545 1_545 ?
C10 Cs2 C36 147.2(4) . 1_545 ?
C8 Cs2 C36 169.0(4) . 1_545 ?
C43 Cs2 C36 92.2(5) . 1_545 ?
C13 Cs2 C36 128.8(5) . 1_545 ?
C44 Cs2 C36 91.6(5) . 1_545 ?
C9 Cs2 C6 37.5(4) . . ?
C14 Cs2 C6 22.7(4) . . ?
N4 Cs2 C6 162.3(3) 1_545 . ?
C10 Cs2 C6 60.9(4) . . ?
C8 Cs2 C6 37.7(4) . . ?
C44A Cs2 C6 79.3(7) . . ?
C43 Cs2 C6 62.7(5) . . ?
C13 Cs2 C6 40.8(4) . . ?
C44 Cs2 C6 75.0(6) . . ?
C36 Cs2 C6 142.8(4) 1_545 . ?
C9 Cs2 C30 104.0(5) . 2_665 ?
C14 Cs2 C30 79.7(5) . 2_665 ?
N4 Cs2 C30 99.7(4) 1_545 2_665 ?
C10 Cs2 C30 107.9(5) . 2_665 ?
C8 Cs2 C30 117.2(4) . 2_665 ?
C43 Cs2 C30 81.2(6) . 2_665 ?
C13 Cs2 C30 64.2(5) . 2_665 ?
C44 Cs2 C30 101.4(5) . 2_665 ?
C36 Cs2 C30 68.0(4) 1_545 2_665 ?
C6 Cs2 C30 80.7(4) . 2_665 ?
N3 Li1 N4 168.3(18) . . ?
N3 Li1 Si2 34.1(8) . . ?
N4 Li1 Si2 150(2) . . ?
N3 Li1 Si3 151(2) . . ?
N4 Li1 Si3 33.2(8) . . ?
Si2 Li1 Si3 158.8(11) . . ?
N3 Li1 Si1 31.4(6) . . ?
N4 Li1 Si1 138.4(14) . . ?
Si2 Li1 Si1 63.1(8) . . ?
Si3 Li1 Si1 131.4(14) . . ?
N3 Li1 Si4 138.1(16) . . ?
N4 Li1 Si4 31.1(7) . . ?
Si2 Li1 Si4 131.3(15) . . ?
Si3 Li1 Si4 61.5(8) . . ?
Si1 Li1 Si4 115.4(9) . . ?
N3 Li1 Cs1 53.1(11) . . ?
N4 Li1 Cs1 135.4(17) . . ?
Si2 Li1 Cs1 67.0(8) . . ?
Si3 Li1 Cs1 102.6(11) . . ?
Si1 Li1 Cs1 66.3(8) . . ?
Si4 Li1 Cs1 161.3(14) . . ?
N3 Li1 Cs2 135.2(15) . 1_565 ?
N4 Li1 Cs2 52.8(8) . 1_565 ?
Si2 Li1 Cs2 101.6(9) . 1_565 ?
Si3 Li1 Cs2 65.4(6) . 1_565 ?
Si1 Li1 Cs2 163.1(14) . 1_565 ?
Si4 Li1 Cs2 68.0(7) . 1_565 ?
Cs1 Li1 Cs2 116.2(7) . 1_565 ?
N3 Si1 C33 115.0(10) . . ?
N3 Si1 C31 115.4(8) . . ?
C33 Si1 C31 103.8(12) . . ?
N3 Si1 C34 110.4(8) . . ?
C33 Si1 C34 104.7(10) . . ?
C31 Si1 C34 106.7(13) . . ?
N3 Si1 Li1 36.0(8) . . ?
C33 Si1 Li1 105.7(11) . . ?
C31 Si1 Li1 146.6(10) . . ?
C34 Si1 Li1 80.5(11) . . ?
N3 Si1 Cs1 55.4(4) . . ?
C33 Si1 Cs1 168.2(8) . . ?
C31 Si1 Cs1 77.3(8) . . ?
C34 Si1 Cs1 86.0(6) . . ?
Li1 Si1 Cs1 70.7(7) . . ?
N3 Si2 C30 114.4(7) . . ?
N3 Si2 C29 106.9(8) . . ?
C30 Si2 C29 109.5(9) . . ?
N3 Si2 C28 114.4(7) . . ?
C30 Si2 C28 106.6(9) . . ?
C29 Si2 C28 104.6(9) . . ?
N3 Si2 Li1 39.2(8) . . ?
C30 Si2 Li1 117.1(10) . . ?
C29 Si2 Li1 69.4(8) . . ?
C28 Si2 Li1 135.4(11) . . ?
N3 Si2 Cs1 55.4(4) . . ?
C30 Si2 Cs1 154.1(7) . . ?
C29 Si2 Cs1 96.4(7) . . ?
C28 Si2 Cs1 65.2(6) . . ?
Li1 Si2 Cs1 71.6(9) . . ?
N4 Si3 C36 114.3(8) . . ?
N4 Si3 C35 109.1(8) . . ?
C36 Si3 C35 108.0(10) . . ?
N4 Si3 C37 117.2(9) . . ?
C36 Si3 C37 104.8(11) . . ?
C35 Si3 C37 102.5(10) . . ?
N4 Si3 Li1 39.0(9) . . ?
C36 Si3 Li1 138.5(9) . . ?
C35 Si3 Li1 71.8(10) . . ?
C37 Si3 Li1 115.9(11) . . ?
N4 Si3 Cs2 57.6(4) . 1_565 ?
C36 Si3 Cs2 65.8(6) . 1_565 ?
C35 Si3 Cs2 97.1(7) . 1_565 ?
C37 Si3 Cs2 160.2(8) . 1_565 ?
Li1 Si3 Cs2 73.0(7) . 1_565 ?
N4 Si4 C38 107.9(9) . . ?
N4 Si4 C39 113.2(9) . . ?
C38 Si4 C39 109.9(12) . . ?
N4 Si4 C40 112.8(9) . . ?
C38 Si4 C40 106.4(11) . . ?
C39 Si4 C40 106.4(12) . . ?
N4 Si4 Li1 35.8(8) . . ?
C38 Si4 Li1 78.3(11) . . ?
C39 Si4 Li1 106.4(10) . . ?
C40 Si4 Li1 142.7(10) . . ?
N4 Si4 Cs2 52.5(4) . 1_565 ?
C38 Si4 Cs2 87.5(9) . 1_565 ?
C39 Si4 Cs2 161.3(8) . 1_565 ?
C40 Si4 Cs2 73.7(8) . 1_565 ?
Li1 Si4 Cs2 69.5(5) . 1_565 ?
C3 N1 C1 114(2) . . ?
C3 N1 C4 124(2) . . ?
C1 N1 C4 121.3(19) . . ?
C19 N2 C2 124(2) . . ?
C19 N2 C1 130.5(15) . . ?
C2 N2 C1 106(2) . . ?
Si2 N3 Si1 131.3(7) . . ?
Si2 N3 Li1 106.7(13) . . ?
Si1 N3 Li1 112.6(11) . . ?
Si2 N3 Cs1 100.2(5) . . ?
Si1 N3 Cs1 100.2(5) . . ?
Li1 N3 Cs1 100.0(13) . . ?
Si3 N4 Si4 128.4(8) . . ?
Si3 N4 Li1 107.8(14) . . ?
Si4 N4 Li1 113.0(13) . . ?
Si3 N4 Cs2 97.8(5) . 1_565 ?
Si4 N4 Cs2 104.2(5) . 1_565 ?
Li1 N4 Cs2 100.4(10) . 1_565 ?
N1 C1 N2 104.8(17) . . ?
N1 C1 Cs1 133.0(16) . . ?
N2 C1 Cs1 113.3(13) . . ?
C3 C2 N2 109(2) . . ?
C3 C2 H2 125.7 . . ?
N2 C2 H2 125.7 . . ?
N1 C3 C2 107(2) . . ?
N1 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N1 C4 C5 112.8(19) . . ?
N1 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 111.3(19) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C14 C6 C7 106.7(16) . . ?
C14 C6 C5 128.8(18) . . ?
C7 C6 C5 124.3(17) . . ?
C14 C6 Cs2 64.1(11) . . ?
C7 C6 Cs2 85.1(11) . . ?
C5 C6 Cs2 120.3(13) . . ?
C8 C7 C18 123.0(18) . . ?
C8 C7 C6 109.2(17) . . ?
C18 C7 C6 127.8(18) . . ?
C8 C7 Cs2 67.3(11) . . ?
C18 C7 Cs2 125.6(14) . . ?
C6 C7 Cs2 72.7(11) . . ?
C9 C8 C15 139(2) . . ?
C9 C8 C7 105.6(16) . . ?
C15 C8 C7 114.6(19) . . ?
C9 C8 Cs2 65.6(11) . . ?
C15 C8 Cs2 119.7(12) . . ?
C7 C8 Cs2 91.1(12) . . ?
C8 C9 C14 113(2) . . ?
C8 C9 C10 128.9(19) . . ?
C14 C9 C10 117.1(19) . . ?
C8 C9 Cs2 91.8(11) . . ?
C14 C9 Cs2 80.8(9) . . ?
C10 C9 Cs2 88.7(11) . . ?
C8 C9 Cs1 112.8(13) . . ?
C14 C9 Cs1 77.3(9) . . ?
C10 C9 Cs1 86.0(10) . . ?
Cs2 C9 Cs1 152.0(7) . . ?
C11 C10 C9 116.4(17) . . ?
C11 C10 Cs1 87.0(13) . . ?
C9 C10 Cs1 69.0(10) . . ?
C11 C10 Cs2 89.8(13) . . ?
C9 C10 Cs2 66.5(10) . . ?
Cs1 C10 Cs2 128.0(6) . . ?
C11 C10 H10 121.8 . . ?
C9 C10 H10 121.8 . . ?
Cs1 C10 H10 113.0 . . ?
Cs2 C10 H10 112.5 . . ?
C12 C11 C10 119.4(18) . . ?
C12 C11 Cs1 76.2(14) . . ?
C10 C11 Cs1 70.2(12) . . ?
C12 C11 Cs2 83.0(14) . . ?
C10 C11 Cs2 67.9(11) . . ?
Cs1 C11 Cs2 114.2(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
Cs1 C11 H11 124.9 . . ?
Cs2 C11 H11 119.6 . . ?
C11 C12 C13 126(2) . . ?
C11 C12 Cs1 83.3(16) . . ?
C13 C12 Cs1 73.9(12) . . ?
C11 C12 Cs2 77.4(15) . . ?
C13 C12 Cs2 69.5(13) . . ?
Cs1 C12 Cs2 114.6(6) . . ?
C11 C12 H12 117.0 . . ?
C13 C12 H12 117.0 . . ?
Cs1 C12 H12 115.8 . . ?
Cs2 C12 H12 128.8 . . ?
C12 C13 C14 119(2) . . ?
C12 C13 Cs1 84.5(13) . . ?
C14 C13 Cs1 68.8(11) . . ?
C12 C13 Cs2 90.3(14) . . ?
C14 C13 Cs2 66.3(11) . . ?
Cs1 C13 Cs2 124.6(6) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
Cs1 C13 H13 116.8 . . ?
Cs2 C13 H13 113.2 . . ?
C13 C14 C6 132.7(19) . . ?
C13 C14 C9 122(2) . . ?
C6 C14 C9 105.0(18) . . ?
C13 C14 Cs1 88.5(12) . . ?
C6 C14 Cs1 110.8(12) . . ?
C9 C14 Cs1 77.5(9) . . ?
C13 C14 Cs2 91.8(12) . . ?
C6 C14 Cs2 93.2(12) . . ?
C9 C14 Cs2 74.1(9) . . ?
Cs1 C14 Cs2 146.7(7) . . ?
C16 C15 C8 125(2) . . ?
C16 C15 H15 117.6 . . ?
C8 C15 H15 117.6 . . ?
C15 C16 C17 123(2) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 118(2) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C7 C18 C17 115(2) . . ?
C7 C18 H18 122.7 . . ?
C17 C18 H18 122.7 . . ?
C24 C19 N2 119(2) . . ?
C24 C19 C20 121(2) . . ?
N2 C19 C20 120(2) . . ?
C21 C20 C19 119(2) . . ?
C21 C20 C27 124(2) . . ?
C19 C20 C27 117(2) . . ?
C22 C21 C20 122(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 120(3) . . ?
C21 C22 C26 118(2) . . ?
C23 C22 C26 122(2) . . ?
C22 C23 C24 121(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 117(2) . . ?
C19 C24 C25 121(3) . . ?
C23 C24 C25 121(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 121.6(14) . . ?
C46 C41 C47 117.7(15) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 Cs2 68.2(10) . . ?
C41 C42 Cs2 92.2(10) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
Cs2 C42 H42 109.5 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 Cs2 90.9(11) . . ?
C44 C43 Cs2 80.4(12) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
Cs2 C43 H43 98.7 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 Cs2 77.5(12) . . ?
C45 C44 Cs2 92.4(10) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
Cs2 C44 H44 100.1 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42A C41A C46A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C46A C41A H41A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A Cs2 107.8(17) . . ?
C44A C43A Cs2 72.2(17) . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
Cs2 C43A H43A 90.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A C47A 117.9(16) . . ?
C43A C44A C47A 120.1(16) . . ?
C45A C44A Cs2 101.2(17) . . ?
C43A C44A Cs2 86.2(17) . . ?
C47A C44A Cs2 97(3) . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C44A C47A H47D 109.5 . . ?
C44A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C44A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 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
C30 Si2 N3 Si1 39.1(13) . . . . ?
C29 Si2 N3 Si1 160.5(11) . . . . ?
C28 Si2 N3 Si1 -84.2(13) . . . . ?
Li1 Si2 N3 Si1 142.9(18) . . . . ?
Cs1 Si2 N3 Si1 -113.4(11) . . . . ?
C30 Si2 N3 Li1 -103.7(15) . . . . ?
C29 Si2 N3 Li1 17.7(15) . . . . ?
C28 Si2 N3 Li1 132.9(14) . . . . ?
Cs1 Si2 N3 Li1 103.8(13) . . . . ?
C30 Si2 N3 Cs1 152.5(7) . . . . ?
C29 Si2 N3 Cs1 -86.1(8) . . . . ?
C28 Si2 N3 Cs1 29.2(9) . . . . ?
Li1 Si2 N3 Cs1 -103.8(13) . . . . ?
C33 Si1 N3 Si2 -58.8(14) . . . . ?
C31 Si1 N3 Si2 62.0(16) . . . . ?
C34 Si1 N3 Si2 -176.9(11) . . . . ?
Li1 Si1 N3 Si2 -141(2) . . . . ?
Cs1 Si1 N3 Si2 113.4(11) . . . . ?
C33 Si1 N3 Li1 82.4(18) . . . . ?
C31 Si1 N3 Li1 -156.8(18) . . . . ?
C34 Si1 N3 Li1 -35.7(18) . . . . ?
Cs1 Si1 N3 Li1 -105.4(15) . . . . ?
C33 Si1 N3 Cs1 -172.2(9) . . . . ?
C31 Si1 N3 Cs1 -51.3(12) . . . . ?
C34 Si1 N3 Cs1 69.7(9) . . . . ?
Li1 Si1 N3 Cs1 105.4(15) . . . . ?
N4 Li1 N3 Si2 117(13) . . . . ?
Si3 Li1 N3 Si2 -140(3) . . . . ?
Si1 Li1 N3 Si2 150.6(14) . . . . ?
Si4 Li1 N3 Si2 97(2) . . . . ?
Cs1 Li1 N3 Si2 -103.9(8) . . . . ?
Cs2 Li1 N3 Si2 -12(2) 1_565 . . . ?
N4 Li1 N3 Si1 -34(13) . . . . ?
Si2 Li1 N3 Si1 -150.6(14) . . . . ?
Si3 Li1 N3 Si1 70(3) . . . . ?
Si4 Li1 N3 Si1 -54(3) . . . . ?
Cs1 Li1 N3 Si1 105.5(10) . . . . ?
Cs2 Li1 N3 Si1 -162.9(15) 1_565 . . . ?
N4 Li1 N3 Cs1 -139(13) . . . . ?
Si2 Li1 N3 Cs1 103.9(8) . . . . ?
Si3 Li1 N3 Cs1 -36(3) . . . . ?
Si1 Li1 N3 Cs1 -105.5(10) . . . . ?
Si4 Li1 N3 Cs1 -159(2) . . . . ?
Cs2 Li1 N3 Cs1 92(2) 1_565 . . . ?
C36 Si3 N4 Si4 -80.3(12) . . . . ?
C35 Si3 N4 Si4 158.6(11) . . . . ?
C37 Si3 N4 Si4 42.8(15) . . . . ?
Li1 Si3 N4 Si4 141.2(16) . . . . ?
Cs2 Si3 N4 Si4 -115.1(11) 1_565 . . . ?
C36 Si3 N4 Li1 138.4(12) . . . . ?
C35 Si3 N4 Li1 17.4(14) . . . . ?
C37 Si3 N4 Li1 -98.4(14) . . . . ?
Cs2 Si3 N4 Li1 103.6(11) 1_565 . . . ?
C36 Si3 N4 Cs2 34.8(9) . . . 1_565 ?
C35 Si3 N4 Cs2 -86.2(9) . . . 1_565 ?
C37 Si3 N4 Cs2 158.0(9) . . . 1_565 ?
Li1 Si3 N4 Cs2 -103.6(11) . . . 1_565 ?
C38 Si4 N4 Si3 -175.4(11) . . . . ?
C39 Si4 N4 Si3 -53.6(15) . . . . ?
C40 Si4 N4 Si3 67.3(14) . . . . ?
Li1 Si4 N4 Si3 -139.6(18) . . . . ?
Cs2 Si4 N4 Si3 112.3(11) 1_565 . . . ?
C38 Si4 N4 Li1 -35.8(16) . . . . ?
C39 Si4 N4 Li1 86.0(16) . . . . ?
C40 Si4 N4 Li1 -153.1(16) . . . . ?
Cs2 Si4 N4 Li1 -108.1(14) 1_565 . . . ?
C38 Si4 N4 Cs2 72.2(10) . . . 1_565 ?
C39 Si4 N4 Cs2 -166.0(10) . . . 1_565 ?
C40 Si4 N4 Cs2 -45.0(11) . . . 1_565 ?
Li1 Si4 N4 Cs2 108.1(14) . . . 1_565 ?
C3 N1 C1 N2 -3(3) . . . . ?
C4 N1 C1 N2 -176.1(17) . . . . ?
C3 N1 C1 Cs1 141(2) . . . . ?
C4 N1 C1 Cs1 -33(3) . . . . ?
C19 N2 C1 N1 177(2) . . . . ?
C2 N2 C1 N1 1(2) . . . . ?
C19 N2 C1 Cs1 25(3) . . . . ?
C2 N2 C1 Cs1 -150.4(15) . . . . ?
C19 N2 C2 C3 -175(2) . . . . ?
C1 N2 C2 C3 0(3) . . . . ?
C1 N1 C3 C2 3(3) . . . . ?
C4 N1 C3 C2 176(2) . . . . ?
N2 C2 C3 N1 -2(3) . . . . ?
C3 N1 C4 C5 -65(3) . . . . ?
C1 N1 C4 C5 107(2) . . . . ?
N1 C4 C5 C6 -65(3) . . . . ?
C4 C5 C6 C14 -66(3) . . . . ?
C4 C5 C6 C7 108(2) . . . . ?
C4 C5 C6 Cs2 -145.4(17) . . . . ?
C14 C6 C7 C8 -4(2) . . . . ?
C5 C6 C7 C8 -178.7(18) . . . . ?
Cs2 C6 C7 C8 57.6(15) . . . . ?
C14 C6 C7 C18 177(2) . . . . ?
C5 C6 C7 C18 2(3) . . . . ?
Cs2 C6 C7 C18 -122(2) . . . . ?
C14 C6 C7 Cs2 -61.1(13) . . . . ?
C5 C6 C7 Cs2 124(2) . . . . ?
C18 C7 C8 C9 -176.3(19) . . . . ?
C6 C7 C8 C9 4(2) . . . . ?
Cs2 C7 C8 C9 64.9(13) . . . . ?
C18 C7 C8 C15 -5(3) . . . . ?
C6 C7 C8 C15 175.5(17) . . . . ?
Cs2 C7 C8 C15 -123.7(16) . . . . ?
C18 C7 C8 Cs2 118.8(19) . . . . ?
C6 C7 C8 Cs2 -60.8(15) . . . . ?
C15 C8 C9 C14 -171(2) . . . . ?
C7 C8 C9 C14 -3(2) . . . . ?
Cs2 C8 C9 C14 80.7(12) . . . . ?
C15 C8 C9 C10 18(4) . . . . ?
C7 C8 C9 C10 -173.7(19) . . . . ?
Cs2 C8 C9 C10 -90(2) . . . . ?
C15 C8 C9 Cs2 108(3) . . . . ?
C7 C8 C9 Cs2 -84.0(14) . . . . ?
C15 C8 C9 Cs1 -86(3) . . . . ?
C7 C8 C9 Cs1 82.3(16) . . . . ?
Cs2 C8 C9 Cs1 166.3(12) . . . . ?
C8 C9 C10 C11 168(2) . . . . ?
C14 C9 C10 C11 -2(2) . . . . ?
Cs2 C9 C10 C11 77.2(18) . . . . ?
Cs1 C9 C10 C11 -75.3(18) . . . . ?
C8 C9 C10 Cs1 -116(2) . . . . ?
C14 C9 C10 Cs1 73.6(12) . . . . ?
Cs2 C9 C10 Cs1 152.5(6) . . . . ?
C8 C9 C10 Cs2 91(2) . . . . ?
C14 C9 C10 Cs2 -78.9(13) . . . . ?
Cs1 C9 C10 Cs2 -152.5(6) . . . . ?
C9 C10 C11 C12 4(3) . . . . ?
Cs1 C10 C11 C12 -60(2) . . . . ?
Cs2 C10 C11 C12 68(2) . . . . ?
C9 C10 C11 Cs1 64.7(15) . . . . ?
Cs2 C10 C11 Cs1 128.1(5) . . . . ?
C9 C10 C11 Cs2 -63.4(14) . . . . ?
Cs1 C10 C11 Cs2 -128.1(5) . . . . ?
C10 C11 C12 C13 -7(4) . . . . ?
Cs1 C11 C12 C13 -64(2) . . . . ?
Cs2 C11 C12 C13 53(2) . . . . ?
C10 C11 C12 Cs1 57(2) . . . . ?
Cs2 C11 C12 Cs1 117.1(4) . . . . ?
C10 C11 C12 Cs2 -60(2) . . . . ?
Cs1 C11 C12 Cs2 -117.1(4) . . . . ?
C11 C12 C13 C14 7(4) . . . . ?
Cs1 C12 C13 C14 -62.1(17) . . . . ?
Cs2 C12 C13 C14 62.7(17) . . . . ?
C11 C12 C13 Cs1 69(3) . . . . ?
Cs2 C12 C13 Cs1 124.8(5) . . . . ?
C11 C12 C13 Cs2 -56(3) . . . . ?
Cs1 C12 C13 Cs2 -124.8(5) . . . . ?
C12 C13 C14 C6 -172(2) . . . . ?
Cs1 C13 C14 C6 117(2) . . . . ?
Cs2 C13 C14 C6 -96(2) . . . . ?
C12 C13 C14 C9 -4(3) . . . . ?
Cs1 C13 C14 C9 -74.3(14) . . . . ?
Cs2 C13 C14 C9 72.4(14) . . . . ?
C12 C13 C14 Cs1 70.6(19) . . . . ?
Cs2 C13 C14 Cs1 146.7(7) . . . . ?
C12 C13 C14 Cs2 -76.1(19) . . . . ?
Cs1 C13 C14 Cs2 -146.7(7) . . . . ?
C7 C6 C14 C13 171(2) . . . . ?
C5 C6 C14 C13 -14(4) . . . . ?
Cs2 C6 C14 C13 95(2) . . . . ?
C7 C6 C14 C9 1(2) . . . . ?
C5 C6 C14 C9 176.4(19) . . . . ?
Cs2 C6 C14 C9 -74.4(11) . . . . ?
C7 C6 C14 Cs1 -80.6(16) . . . . ?
C5 C6 C14 Cs1 94(2) . . . . ?
Cs2 C6 C14 Cs1 -156.4(11) . . . . ?
C7 C6 C14 Cs2 75.9(14) . . . . ?
C5 C6 C14 Cs2 -109(2) . . . . ?
C8 C9 C14 C13 -170(2) . . . . ?
C10 C9 C14 C13 2(2) . . . . ?
Cs2 C9 C14 C13 -82.1(16) . . . . ?
Cs1 C9 C14 C13 80.3(16) . . . . ?
C8 C9 C14 C6 1(2) . . . . ?
C10 C9 C14 C6 172.8(17) . . . . ?
Cs2 C9 C14 C6 89.1(13) . . . . ?
Cs1 C9 C14 C6 -108.5(13) . . . . ?
C8 C9 C14 Cs1 109.6(15) . . . . ?
C10 C9 C14 Cs1 -78.7(13) . . . . ?
Cs2 C9 C14 Cs1 -162.4(4) . . . . ?
C8 C9 C14 Cs2 -88.0(14) . . . . ?
C10 C9 C14 Cs2 83.7(14) . . . . ?
Cs1 C9 C14 Cs2 162.4(4) . . . . ?
C9 C8 C15 C16 180(2) . . . . ?
C7 C8 C15 C16 13(3) . . . . ?
Cs2 C8 C15 C16 -94(2) . . . . ?
C8 C15 C16 C17 -18(4) . . . . ?
C15 C16 C17 C18 13(4) . . . . ?
C8 C7 C18 C17 2(3) . . . . ?
C6 C7 C18 C17 -178(2) . . . . ?
Cs2 C7 C18 C17 86(2) . . . . ?
C16 C17 C18 C7 -6(3) . . . . ?
C2 N2 C19 C24 -101(3) . . . . ?
C1 N2 C19 C24 84(3) . . . . ?
C2 N2 C19 C20 87(3) . . . . ?
C1 N2 C19 C20 -88(3) . . . . ?
C24 C19 C20 C21 5(3) . . . . ?
N2 C19 C20 C21 177.3(19) . . . . ?
C24 C19 C20 C27 178.7(18) . . . . ?
N2 C19 C20 C27 -9(3) . . . . ?
C19 C20 C21 C22 -3(3) . . . . ?
C27 C20 C21 C22 -177(2) . . . . ?
C20 C21 C22 C23 2(3) . . . . ?
C20 C21 C22 C26 -180(2) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C26 C22 C23 C24 -180(2) . . . . ?
N2 C19 C24 C23 -176.6(17) . . . . ?
C20 C19 C24 C23 -4(3) . . . . ?
N2 C19 C24 C25 0(3) . . . . ?
C20 C19 C24 C25 173.1(18) . . . . ?
C22 C23 C24 C19 2(3) . . . . ?
C22 C23 C24 C25 -174.9(19) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C47 C41 C42 C43 171(3) . . . . ?
C46 C41 C42 Cs2 65.9(11) . . . . ?
C47 C41 C42 Cs2 -123(3) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
Cs2 C42 C43 C44 -79.4(11) . . . . ?
C41 C42 C43 Cs2 79.4(11) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
Cs2 C43 C44 C45 -85.4(10) . . . . ?
C42 C43 C44 Cs2 85.4(10) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
Cs2 C44 C45 C46 -76.9(11) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C47 C41 C46 C45 -171(3) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C41A C42A C43A Cs2 79.3(17) . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
Cs2 C43A C44A C45A -100.7(17) . . . . ?
C42A C43A C44A C47A -164(5) . . . . ?
Cs2 C43A C44A C47A 95(4) . . . . ?
C42A C43A C44A Cs2 100.7(17) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C47A C44A C45A C46A 164(5) . . . . ?
Cs2 C44A C45A C46A -92.0(17) . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?

_refine_diff_density_max         3.374
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.109




#===END
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_sb067_5_auto_smart_abs
_database_code_depnum_ccdc_archive 'CCDC 2501679'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H25 Cs N2'
_chemical_formula_sum            'C27 H25 Cs N2'
_chemical_formula_weight         510.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H25 Cs N2'
_chemical_oxdiff_usercomment     'CSD: EMEHAG'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4348(1)
_cell_length_b                   12.0323(1)
_cell_length_c                   26.6844(1)
_cell_angle_alpha                90
_cell_angle_beta                 100.598(1)
_cell_angle_gamma                90
_cell_volume                     4555.59(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    53412
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      71.7150
_cell_measurement_theta_min      3.0940
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    12.782
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -6 -4 0.0924
6 5 4 0.0878
6 -6 -6 0.1102
-6 6 6 0.0970
0 3 -16 0.0380
0 -3 16 0.0234

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.5782 -5.6031 -4.2672 0.1810 0.7493 -0.6370
6.2148 5.1737 3.8195 -0.1674 -0.6916 0.7026
5.8563 -5.8448 -5.7754 0.1850 0.7851 0.5911
-5.8690 5.8372 5.7702 -0.1848 -0.7841 -0.5925
0.0742 2.8662 -15.8604 -0.9666 0.2309 -0.1109
-0.2525 -2.8724 15.9096 0.9685 -0.2313 0.0919

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        69.993
_diffrn_reflns_theta_max         69.993
_diffrn_reflns_theta_min         3.115
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -8.00   0.50    5.00    --  -39.33 119.00-172.00  150
  2  ω   -110.00 -29.00   0.50    5.00    --  -39.33 158.00 -18.00  162
  3  ω   -107.00 -51.00   0.50    5.00    --  -39.33-158.00 -52.00  112
  4  ω     51.00 107.00   0.50    5.00    --   39.33 158.00 -18.00  112
  5  ω     29.00 110.00   0.50    5.00    --   39.33-158.00 -52.00  162
  6  ω     29.00 110.00   0.50    5.00    --   39.33-158.00 -52.00  162
  7  ω      8.00  83.00   0.50    5.00    --   39.33-119.00 102.00  150
  8  ω   -164.00 -76.00   0.50   11.00    -- -101.06-119.00 102.00  176
  9  ω   -135.00 -32.00   0.50   11.00    -- -101.06 158.00 -18.00  206
 10  ω   -110.00 -38.00   0.50   11.00    -- -101.06 119.00-172.00  144
 11  ω   -135.00 -32.00   0.50   11.00    -- -101.06 158.00 -18.00  206
 12  ω     38.00 110.00   0.50   11.00    --  101.06-119.00 102.00  144
 13  ω     32.00 135.00   0.50   11.00    --  101.06-158.00 -52.00  206
 14  ω     77.00 165.00   0.50   11.00    --  101.06 119.00-172.00  176
 15  ω    -43.00  27.00   0.50    5.00    --  -39.33  38.00 150.00  140
 16  ω    -43.00  27.00   0.50    5.00    --  -39.33  38.00 150.00  140
 17  ω    -56.00  27.00   0.50    5.00    --  -39.33  50.00  60.00  166
 18  ω   -109.00 -25.00   0.50    5.00    --  -39.33 -25.00 120.00  168
 19  ω    -31.00  31.00   0.50    5.00    --  -39.33  25.00-150.00  124
 20  ω    -79.00  -2.00   0.50    5.00    --  -39.33 112.00 -90.00  154
 21  ω    -43.00 -10.00   0.50    5.00    --  -39.33 -84.00 -12.71   66
 22  ω    -31.00  31.00   0.50    5.00    --  -39.33  25.00 -60.00  124
 23  ω   -107.00 -16.00   0.50    5.00    --  -39.33 -64.00 120.00  182
 24  ω   -107.00 -16.00   0.50    5.00    --  -39.33 -64.00 120.00  182
 25  ω   -114.00 -41.00   0.50    5.00    --  -39.33-178.00-120.00  146
 26  ω    -43.00 -10.00   0.50    5.00    --  -39.33 -83.00 -70.72   66
 27  ω    -43.00  -9.00   0.50    5.00    --  -39.33 -87.00  88.59   68
 28  ω    -79.00  -2.00   0.50    5.00    --  -39.33 112.00 -90.00  154
 29  ω    -43.00 -11.00   0.50    5.00    --  -39.33 -81.00-118.62   64
 30  ω   -114.00 -41.00   0.50    5.00    --  -39.33-178.00-120.00  146
 31  ω     20.00 106.00   0.50    5.00    --   39.33  50.00  60.00  172
 32  ω     20.00 106.00   0.50    5.00    --   39.33  50.00  60.00  172
 33  ω    -27.00  43.00   0.50    5.00    --   39.33 -38.00 -90.00  140
 34  ω    -32.00  72.00   0.50    5.00    --   39.33 -92.00 -60.00  208
 35  ω    -32.00  72.00   0.50    5.00    --   39.33 -92.00 -60.00  208
 36  ω      9.00  43.00   0.50    5.00    --   39.33  88.00 129.96   68
 37  ω    -36.00  24.00   0.50    5.00    --   39.33 -12.00 -30.00  120
 38  ω    -36.00  24.00   0.50    5.00    --   39.33 -12.00 150.00  120
 39  ω      7.00  35.00   0.50    5.00    --   39.33  93.00 175.76   56
 40  ω    -23.00   3.00   0.50    5.00    --   39.33 -12.00-180.00   52
 41  ω      8.00  39.00   0.50    5.00    --   39.33  89.00 151.21   62
 42  ω     12.00  43.00   0.50    5.00    --   39.33  78.00-142.90   62
 43  ω   -168.00-124.00   0.50   11.00    -- -101.06 -50.00 -90.00   88
 44  ω   -163.00 -87.00   0.50   11.00    -- -101.06 -33.00 -30.00  152
 45  ω    -68.00 -41.00   0.50   11.00    -- -101.06  59.00 -60.00   54
 46  ω    -67.00 -35.00   0.50   11.00    -- -101.06 145.00-150.00   64
 47  ω   -101.00 -75.00   0.50   11.00    -- -101.06  96.00-180.00   52
 48  ω   -121.00 -91.00   0.50   11.00    -- -101.06 -33.00 -90.00   60
 49  ω   -126.00 -79.00   0.50   11.00    -- -101.06 145.00-150.00   94
 50  ω   -168.00-142.00   0.50   11.00    -- -101.06 -33.00 -60.00   52
 51  ω    -68.00 -43.00   0.50   11.00    -- -101.06  59.00   0.00   50
 52  ω    -94.00 -37.00   0.50   11.00    -- -101.06 117.00 120.00  114
 53  ω   -153.00-109.00   0.50   11.00    -- -101.06 -96.00  60.00   88
 54  ω    -83.00 -46.00   0.50   11.00    -- -101.06  68.00  30.00   74
 55  ω   -166.00 -87.00   0.50   11.00    -- -101.06 -42.00  60.00  158
 56  ω   -138.00 -81.00   0.50   11.00    -- -101.06 -54.00  29.58  114
 57  ω   -166.00-140.00   0.50   11.00    -- -101.06 -54.00  29.58   52
 58  ω   -110.00 -37.00   0.50   11.00    -- -101.06 117.00   0.00  146
 59  ω    -81.00 -33.00   0.50   11.00    -- -101.06  68.00   0.00   96
 60  ω   -100.00 -36.00   0.50   11.00    -- -101.06  96.00  90.00  128
 61  ω   -100.00 -39.00   0.50   11.00    -- -101.06 117.00-150.00  122
 62  ω    -68.00 -33.00   0.50   11.00    -- -101.06  59.00 -30.00   70
 63  ω    -68.00 -33.00   0.50   11.00    -- -101.06  59.00 120.00   70
 64  ω   -124.00 -98.00   0.50   11.00    -- -101.06 -33.00 -60.00   52
 65  ω    -53.00 -28.00   0.50   11.00    -- -101.06  96.00   0.00   50
 66  ω    -68.00 -33.00   0.50   11.00    -- -101.06  59.00-120.00   70
 67  ω   -105.00 -63.00   0.50   11.00    -- -101.06  96.00   0.00   84
 68  ω   -127.00 -34.00   0.50   11.00    -- -101.06 145.00 120.00  186
 69  ω    -65.00 -37.00   0.50   11.00    -- -101.06 145.00  60.00   56
 70  ω   -127.00-102.00   0.50   11.00    -- -101.06 145.00  60.00   50
 71  ω    -65.00 -39.00   0.50   11.00    -- -101.06  68.00-180.00   52
 72  ω   -116.00 -90.00   0.50   11.00    -- -101.06 -50.00 -90.00   52
 73  ω   -129.00-104.00   0.50   11.00    -- -101.06-158.00 -52.00   50
 74  ω   -105.00 -37.00   0.50   11.00    -- -101.06 117.00  90.00  136
 75  ω     74.00 169.00   0.50   11.00    --  101.06  77.00-120.00  190
 76  ω    142.00 168.00   0.50   11.00    --  101.06  68.00 120.00   52
 77  ω     75.00 161.00   0.50   11.00    --  101.06  77.00  90.00  172
 78  ω     38.00  85.00   0.50   11.00    --  101.06 -77.00 -90.00   94
 79  ω    103.00 129.00   0.50   11.00    --  101.06  68.00-150.00   52
 80  ω     49.00  75.00   0.50   11.00    --  101.06 -68.00 -90.00   52
 81  ω     85.00 110.00   0.50   11.00    --  101.06  42.00-180.00   50
 82  ω     36.00  61.00   0.50   11.00    --  101.06 -59.00 120.00   50
 83  ω     34.00  68.00   0.50   11.00    --  101.06 -59.00   0.00   68
 84  ω     82.00 168.00   0.50   11.00    --  101.06  50.00 150.00  172
 85  ω     75.00 106.00   0.50   11.00    --  101.06 158.00 -18.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0050861000
_diffrn_orient_matrix_UB_12      -0.0736569000
_diffrn_orient_matrix_UB_13      0.0476600000
_diffrn_orient_matrix_UB_21      -0.0035038000
_diffrn_orient_matrix_UB_22      -0.1047303000
_diffrn_orient_matrix_UB_23      -0.0335009000
_diffrn_orient_matrix_UB_31      0.1083955000
_diffrn_orient_matrix_UB_32      0.0000590000
_diffrn_orient_matrix_UB_33      0.0075071000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8286
_reflns_number_total             8640
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+2.5984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C23(H23), C29(H29), C30(H30), C35(H35), C36(H36),
  C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48), C50(H50)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.55433(2) 0.70483(2) 0.28872(2) 0.04782(7) Uani 1 1 d . . . . .
Cs2 Cs 0.93652(2) 0.45535(2) 0.71923(2) 0.05547(7) Uani 1 1 d . . . . .
N1 N 0.75190(15) 0.77825(17) 0.40526(8) 0.0430(5) Uani 1 1 d . . . . .
N2 N 0.78197(13) 0.91850(16) 0.36291(8) 0.0402(4) Uani 1 1 d . . . . .
N3 N 0.73997(15) 0.54502(16) 0.60665(8) 0.0424(5) Uani 1 1 d . . . . .
N4 N 0.71581(13) 0.68059(16) 0.65287(8) 0.0382(4) Uani 1 1 d . . . . .
C1 C 0.73712(16) 0.81880(19) 0.35664(9) 0.0392(5) Uani 1 1 d . . . . .
C2 C 0.8037(2) 0.8506(2) 0.44013(11) 0.0575(7) Uani 1 1 d . . . . .
H2 H 0.822221 0.839668 0.475834 0.069 Uiso 1 1 calc R U . . .
C3 C 0.8223(2) 0.9391(2) 0.41301(11) 0.0539(7) Uani 1 1 d . . . . .
H3 H 0.856689 1.003501 0.425861 0.065 Uiso 1 1 calc R U . . .
C4 C 0.77993(16) 0.9983(2) 0.32177(10) 0.0427(5) Uani 1 1 d . . . . .
H4A H 0.769906 0.958039 0.288850 0.051 Uiso 1 1 calc R U . . .
H4B H 0.841772 1.036119 0.325920 0.051 Uiso 1 1 calc R U . . .
C5 C 0.70219(17) 1.0860(2) 0.32028(11) 0.0440(5) Uani 1 1 d . . . . .
H5A H 0.716863 1.131578 0.351628 0.053 Uiso 1 1 calc R U . . .
H5B H 0.703448 1.135863 0.290909 0.053 Uiso 1 1 calc R U . . .
C6 C 0.60435(17) 1.04042(19) 0.31613(10) 0.0388(5) Uani 1 1 d . . . . .
C7 C 0.54980(18) 1.04020(18) 0.35511(10) 0.0403(5) Uani 1 1 d . . . . .
C8 C 0.45920(16) 0.99142(19) 0.33623(10) 0.0408(5) Uani 1 1 d . . . . .
C9 C 0.45806(17) 0.9598(2) 0.28449(10) 0.0410(5) Uani 1 1 d . . . . .
C10 C 0.54970(15) 0.9887(2) 0.27327(10) 0.0383(5) Uani 1 1 d . . . . .
C11 C 0.56844(18) 0.9617(2) 0.22418(10) 0.0446(6) Uani 1 1 d . . . . .
H11 H 0.628182 0.978292 0.215909 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5002(2) 0.9117(3) 0.18886(11) 0.0543(7) Uani 1 1 d . . . . .
H12 H 0.513658 0.893922 0.156244 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4109(2) 0.8861(3) 0.19966(12) 0.0615(8) Uani 1 1 d . . . . .
H13 H 0.364572 0.852482 0.174306 0.074 Uiso 1 1 calc R U . . .
C14 C 0.39062(18) 0.9096(2) 0.24684(11) 0.0525(6) Uani 1 1 d . . . . .
H14 H 0.330308 0.891618 0.254010 0.063 Uiso 1 1 calc R U . . .
C15 C 0.39255(19) 0.9800(2) 0.36827(11) 0.0484(6) Uani 1 1 d . . . . .
H15 H 0.332469 0.948587 0.355493 0.058 Uiso 1 1 calc R U . . .
C16 C 0.4146(2) 1.0144(2) 0.41801(12) 0.0574(7) Uani 1 1 d . . . . .
H16 H 0.370048 1.005772 0.439854 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5029(2) 1.0624(2) 0.43683(12) 0.0578(7) Uani 1 1 d . . . . .
H17 H 0.516915 1.086183 0.471349 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5698(2) 1.0759(2) 0.40652(11) 0.0505(6) Uani 1 1 d . . . . .
H18 H 0.628926 1.108885 0.420034 0.061 Uiso 1 1 calc R U . . .
C19 C 0.71499(18) 0.6729(2) 0.41784(9) 0.0413(5) Uani 1 1 d . . . . .
C20 C 0.76619(19) 0.5767(2) 0.41191(11) 0.0493(6) Uani 1 1 d . . . . .
C21 C 0.7289(2) 0.4760(2) 0.42446(11) 0.0516(6) Uani 1 1 d . . . . .
H21 H 0.763066 0.409557 0.421467 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6435(2) 0.4694(2) 0.44123(9) 0.0470(6) Uani 1 1 d . . . . .
C23 C 0.5946(2) 0.5663(2) 0.44541(9) 0.0463(6) Uani 1 1 d . . . . .
H23 H 0.535310 0.562394 0.455950 0.056 Uiso 1 1 calc R U . . .
C24 C 0.62948(19) 0.6701(2) 0.43465(9) 0.0431(5) Uani 1 1 d . . . . .
C25 C 0.5775(2) 0.7760(2) 0.44252(12) 0.0597(7) Uani 1 1 d . . . . .
H25A H 0.612658 0.816626 0.471778 0.090 Uiso 1 1 calc R U . . .
H25B H 0.514614 0.757581 0.448980 0.090 Uiso 1 1 calc R U . . .
H25C H 0.571551 0.822354 0.411900 0.090 Uiso 1 1 calc R U . . .
C26 C 0.6064(3) 0.3585(2) 0.45516(13) 0.0633(8) Uani 1 1 d . . . . .
H26A H 0.544725 0.368953 0.464901 0.095 Uiso 1 1 calc R U . . .
H26B H 0.650387 0.326338 0.483840 0.095 Uiso 1 1 calc R U . . .
H26C H 0.599927 0.308356 0.425799 0.095 Uiso 1 1 calc R U . . .
C27 C 0.8573(2) 0.5815(3) 0.39232(18) 0.0782(11) Uani 1 1 d . . . . .
H27A H 0.844025 0.595699 0.355535 0.117 Uiso 1 1 calc R U . . .
H27B H 0.890497 0.510496 0.399019 0.117 Uiso 1 1 calc R U . . .
H27C H 0.896654 0.641432 0.409642 0.117 Uiso 1 1 calc R U . . .
C28 C 0.75771(15) 0.57952(19) 0.65611(9) 0.0368(5) Uani 1 1 d . . . . .
C29 C 0.6885(2) 0.6224(2) 0.57433(11) 0.0580(7) Uani 1 1 d . . . . .
H29 H 0.668076 0.615815 0.538526 0.070 Uiso 1 1 calc R U . . .
C30 C 0.6733(2) 0.7081(2) 0.60376(11) 0.0550(7) Uani 1 1 d . . . . .
H30 H 0.639986 0.774622 0.593017 0.066 Uiso 1 1 calc R U . . .
C31 C 0.72133(16) 0.7566(2) 0.69568(10) 0.0405(5) Uani 1 1 d . . . . .
H31A H 0.732637 0.713448 0.727826 0.049 Uiso 1 1 calc R U . . .
H31B H 0.660272 0.795534 0.693296 0.049 Uiso 1 1 calc R U . . .
C32 C 0.80019(16) 0.84290(19) 0.69722(10) 0.0410(5) Uani 1 1 d . . . . .
H32A H 0.784492 0.891258 0.666823 0.049 Uiso 1 1 calc R U . . .
H32B H 0.801955 0.890326 0.727696 0.049 Uiso 1 1 calc R U . . .
C33 C 0.89636(16) 0.79476(18) 0.69860(9) 0.0365(5) Uani 1 1 d . . . . .
C34 C 0.94838(16) 0.79640(18) 0.65864(10) 0.0379(5) Uani 1 1 d . . . . .
C35 C 0.92913(18) 0.8406(2) 0.60882(10) 0.0472(6) Uani 1 1 d . . . . .
H35 H 0.871611 0.878805 0.597114 0.057 Uiso 1 1 calc R U . . .
C36 C 0.9940(2) 0.8283(2) 0.57713(11) 0.0527(6) Uani 1 1 d . . . . .
H36 H 0.980547 0.858659 0.543712 0.063 Uiso 1 1 calc R U . . .
C37 C 1.0799(2) 0.7717(2) 0.59325(11) 0.0506(6) Uani 1 1 d . . . . .
H37 H 1.122946 0.763365 0.570530 0.061 Uiso 1 1 calc R U . . .
C38 C 1.10155(17) 0.7284(2) 0.64167(10) 0.0438(5) Uani 1 1 d . . . . .
H38 H 1.159640 0.690816 0.652506 0.053 Uiso 1 1 calc R U . . .
C39 C 1.03736(15) 0.74014(18) 0.67513(9) 0.0370(5) Uani 1 1 d . . . . .
C40 C 1.03894(16) 0.70359(19) 0.72617(10) 0.0381(5) Uani 1 1 d . . . . .
C41 C 1.10639(17) 0.6474(2) 0.76202(11) 0.0471(6) Uani 1 1 d . . . . .
H41 H 1.164834 0.626268 0.753324 0.057 Uiso 1 1 calc R U . . .
C42 C 1.0882(2) 0.6231(3) 0.80945(11) 0.0563(7) Uani 1 1 d . . . . .
H42 H 1.134024 0.584836 0.833417 0.068 Uiso 1 1 calc R U . . .
C43 C 1.0019(2) 0.6547(3) 0.82285(11) 0.0530(6) Uani 1 1 d . . . . .
H43 H 0.990390 0.637293 0.855885 0.064 Uiso 1 1 calc R U . . .
C44 C 0.93393(18) 0.7103(2) 0.78913(10) 0.0431(5) Uani 1 1 d . . . . .
H44 H 0.876310 0.730933 0.798947 0.052 Uiso 1 1 calc R U . . .
C45 C 0.95022(15) 0.73647(18) 0.73971(9) 0.0353(5) Uani 1 1 d . . . . .
C46 C 0.77244(18) 0.4410(2) 0.58947(9) 0.0415(5) Uani 1 1 d . . . . .
C47 C 0.8447(2) 0.4414(2) 0.56144(10) 0.0469(6) Uani 1 1 d . . . . .
C48 C 0.8740(2) 0.3401(2) 0.54456(10) 0.0515(6) Uani 1 1 d . . . . .
H48 H 0.923560 0.339034 0.525559 0.062 Uiso 1 1 calc R U . . .
C49 C 0.8327(2) 0.2408(2) 0.55479(9) 0.0488(6) Uani 1 1 d . . . . .
C50 C 0.7610(2) 0.2438(2) 0.58300(10) 0.0482(6) Uani 1 1 d . . . . .
H50 H 0.732381 0.176032 0.590213 0.058 Uiso 1 1 calc R U . . .
C51 C 0.72964(18) 0.3422(2) 0.60099(10) 0.0440(5) Uani 1 1 d . . . . .
C52 C 0.6541(2) 0.3414(2) 0.63310(13) 0.0590(7) Uani 1 1 d . . . . .
H52A H 0.682762 0.354021 0.668874 0.088 Uiso 1 1 calc R U . . .
H52B H 0.622077 0.269233 0.629762 0.088 Uiso 1 1 calc R U . . .
H52C H 0.608329 0.400369 0.621549 0.088 Uiso 1 1 calc R U . . .
C53 C 0.8649(3) 0.1309(3) 0.53630(12) 0.0687(9) Uani 1 1 d . . . . .
H53A H 0.875228 0.077543 0.564540 0.103 Uiso 1 1 calc R U . . .
H53B H 0.923887 0.141784 0.523684 0.103 Uiso 1 1 calc R U . . .
H53C H 0.816530 0.102134 0.508704 0.103 Uiso 1 1 calc R U . . .
C54 C 0.8916(3) 0.5485(3) 0.55009(13) 0.0640(8) Uani 1 1 d . . . . .
H54A H 0.848232 0.591291 0.524675 0.096 Uiso 1 1 calc R U . . .
H54B H 0.948914 0.531520 0.536786 0.096 Uiso 1 1 calc R U . . .
H54C H 0.908074 0.592236 0.581463 0.096 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
Cs1 C1 3.220(2) . ?
Cs1 C9 3.361(2) . ?
Cs1 C9 3.523(2) 2_645 ?
Cs1 C10 3.293(2) 2_645 ?
Cs1 C10 3.439(2) . ?
Cs1 C11 3.405(2) 2_645 ?
Cs1 C11 3.562(2) . ?
Cs1 C12 3.625(3) . ?
Cs1 C12 3.687(3) 2_645 ?
Cs1 C13 3.589(3) . ?
Cs1 C14 3.454(3) . ?
Cs1 C31 3.794(2) 4_575 ?
Cs2 C28 3.183(2) . ?
Cs2 C33 3.524(2) 2_746 ?
Cs2 C39 3.795(2) 2_746 ?
Cs2 C40 3.352(2) 2_746 ?
Cs2 C40 3.323(2) . ?
Cs2 C41 3.410(3) . ?
Cs2 C42 3.568(3) . ?
Cs2 C43 3.651(3) . ?
Cs2 C44 3.521(2) 2_746 ?
Cs2 C44 3.594(3) . ?
Cs2 C45 3.186(2) 2_746 ?
Cs2 C45 3.426(2) . ?
N1 C1 1.366(3) . ?
N1 C2 1.388(3) . ?
N1 C19 1.439(3) . ?
N2 C1 1.359(3) . ?
N2 C3 1.379(3) . ?
N2 C4 1.455(3) . ?
N3 C28 1.362(3) . ?
N3 C29 1.388(3) . ?
N3 C46 1.441(3) . ?
N4 C28 1.354(3) . ?
N4 C30 1.381(3) . ?
N4 C31 1.454(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.342(4) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.536(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(3) . ?
C6 C7 1.415(3) . ?
C6 C10 1.409(4) . ?
C7 C8 1.437(3) . ?
C7 C18 1.416(4) . ?
C8 C9 1.429(4) . ?
C8 C15 1.407(3) . ?
C9 C10 1.451(3) . ?
C9 C14 1.401(4) . ?
C10 C11 1.423(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.371(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.406(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(4) . ?
C19 C24 1.389(4) . ?
C20 C21 1.391(4) . ?
C20 C27 1.502(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 C23 1.379(4) . ?
C22 C26 1.509(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(4) . ?
C24 C25 1.512(4) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.339(4) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.536(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.498(3) . ?
C33 C34 1.413(3) . ?
C33 C45 1.409(3) . ?
C34 C35 1.411(4) . ?
C34 C39 1.447(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.410(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.407(3) . ?
C39 C40 1.427(4) . ?
C40 C41 1.406(3) . ?
C40 C45 1.448(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.370(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.411(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.417(3) . ?
C46 C47 1.391(4) . ?
C46 C51 1.400(3) . ?
C47 C48 1.392(4) . ?
C47 C54 1.512(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(4) . ?
C49 C50 1.387(4) . ?
C49 C53 1.515(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(4) . ?
C51 C52 1.505(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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 Cs1 C9 128.41(6) . 2_645 ?
C1 Cs1 C9 85.48(6) . . ?
C1 Cs1 C10 150.45(6) . 2_645 ?
C1 Cs1 C10 68.92(6) . . ?
C1 Cs1 C11 141.28(6) . 2_645 ?
C1 Cs1 C11 77.81(6) . . ?
C1 Cs1 C12 99.48(6) . . ?
C1 Cs1 C12 119.57(6) . 2_645 ?
C1 Cs1 C13 115.28(7) . . ?
C1 Cs1 C14 108.62(6) . . ?
C1 Cs1 C31 76.27(6) . 4_575 ?
C9 Cs1 C9 140.053(14) . 2_645 ?
C9 Cs1 C10 24.61(5) . . ?
C9 Cs1 C11 117.36(6) 2_645 . ?
C9 Cs1 C11 125.21(6) . 2_645 ?
C9 Cs1 C11 41.57(6) . . ?
C9 Cs1 C12 46.90(7) . . ?
C9 Cs1 C12 141.20(6) . 2_645 ?
C9 Cs1 C12 100.65(7) 2_645 . ?
C9 Cs1 C12 45.48(6) 2_645 2_645 ?
C9 Cs1 C13 100.20(7) 2_645 . ?
C9 Cs1 C13 40.41(7) . . ?
C9 Cs1 C14 23.67(6) . . ?
C9 Cs1 C31 100.06(5) . 4_575 ?
C9 Cs1 C31 73.33(5) 2_645 4_575 ?
C10 Cs1 C9 123.82(6) 2_645 . ?
C10 Cs1 C9 24.28(5) 2_645 2_645 ?
C10 Cs1 C9 140.05(6) . 2_645 ?
C10 Cs1 C10 136.64(2) 2_645 . ?
C10 Cs1 C11 120.25(6) 2_645 . ?
C10 Cs1 C11 24.46(6) 2_645 2_645 ?
C10 Cs1 C11 23.37(6) . . ?
C10 Cs1 C12 39.93(6) . . ?
C10 Cs1 C12 40.05(6) 2_645 2_645 ?
C10 Cs1 C12 99.00(7) 2_645 . ?
C10 Cs1 C12 165.80(6) . 2_645 ?
C10 Cs1 C13 47.24(7) . . ?
C10 Cs1 C13 89.60(7) 2_645 . ?
C10 Cs1 C14 41.92(6) . . ?
C10 Cs1 C14 100.32(6) 2_645 . ?
C10 Cs1 C31 93.09(6) 2_645 4_575 ?
C10 Cs1 C31 78.50(5) . 4_575 ?
C11 Cs1 C9 41.63(6) 2_645 2_645 ?
C11 Cs1 C10 147.44(6) 2_645 . ?
C11 Cs1 C11 140.496(13) 2_645 . ?
C11 Cs1 C12 21.96(6) . . ?
C11 Cs1 C12 21.82(6) 2_645 2_645 ?
C11 Cs1 C12 160.29(6) . 2_645 ?
C11 Cs1 C12 118.55(7) 2_645 . ?
C11 Cs1 C13 103.24(7) 2_645 . ?
C11 Cs1 C13 39.64(7) . . ?
C11 Cs1 C14 105.53(6) 2_645 . ?
C11 Cs1 C31 114.87(6) 2_645 4_575 ?
C11 Cs1 C31 58.51(6) . 4_575 ?
C12 Cs1 C12 138.82(4) . 2_645 ?
C12 Cs1 C31 113.82(6) 2_645 4_575 ?
C12 Cs1 C31 60.77(6) . 4_575 ?
C13 Cs1 C12 125.06(7) . 2_645 ?
C13 Cs1 C12 22.47(7) . . ?
C13 Cs1 C31 81.42(6) . 4_575 ?
C14 Cs1 C9 117.10(6) . 2_645 ?
C14 Cs1 C11 47.26(6) . . ?
C14 Cs1 C12 39.68(7) . . ?
C14 Cs1 C12 125.52(7) . 2_645 ?
C14 Cs1 C13 22.39(7) . . ?
C14 Cs1 C31 100.38(6) . 4_575 ?
C28 Cs2 C33 169.24(6) . 2_746 ?
C28 Cs2 C39 132.33(5) . 2_746 ?
C28 Cs2 C40 131.67(6) . 2_746 ?
C28 Cs2 C40 85.22(6) . . ?
C28 Cs2 C41 108.80(6) . . ?
C28 Cs2 C42 115.39(6) . . ?
C28 Cs2 C43 99.43(6) . . ?
C28 Cs2 C44 77.83(6) . . ?
C28 Cs2 C44 138.42(6) . 2_746 ?
C28 Cs2 C45 68.80(6) . . ?
C28 Cs2 C45 152.24(6) . 2_746 ?
C33 Cs2 C39 36.92(5) 2_746 2_746 ?
C33 Cs2 C42 68.00(6) 2_746 . ?
C33 Cs2 C43 80.62(6) 2_746 . ?
C33 Cs2 C44 102.49(6) 2_746 . ?
C40 Cs2 C33 39.50(5) 2_746 2_746 ?
C40 Cs2 C33 102.21(6) . 2_746 ?
C40 Cs2 C39 21.93(6) 2_746 2_746 ?
C40 Cs2 C39 126.12(6) . 2_746 ?
C40 Cs2 C40 141.058(10) . 2_746 ?
C40 Cs2 C41 117.06(6) 2_746 . ?
C40 Cs2 C41 24.06(6) . . ?
C40 Cs2 C42 40.72(7) . . ?
C40 Cs2 C42 102.44(6) 2_746 . ?
C40 Cs2 C43 46.90(6) . . ?
C40 Cs2 C43 105.83(6) 2_746 . ?
C40 Cs2 C44 41.48(6) . . ?
C40 Cs2 C44 121.36(6) . 2_746 ?
C40 Cs2 C44 123.79(6) 2_746 . ?
C40 Cs2 C44 41.90(6) 2_746 2_746 ?
C40 Cs2 C45 145.54(6) 2_746 . ?
C40 Cs2 C45 24.72(5) . . ?
C41 Cs2 C33 78.20(6) . 2_746 ?
C41 Cs2 C39 104.28(6) . 2_746 ?
C41 Cs2 C42 22.50(7) . . ?
C41 Cs2 C43 39.76(7) . . ?
C41 Cs2 C44 103.38(6) . 2_746 ?
C41 Cs2 C44 47.40(6) . . ?
C41 Cs2 C45 42.32(6) . . ?
C42 Cs2 C39 85.41(6) . 2_746 ?
C42 Cs2 C43 22.50(7) . . ?
C42 Cs2 C44 39.69(6) . . ?
C43 Cs2 C39 84.79(6) . 2_746 ?
C44 Cs2 C33 43.06(6) 2_746 2_746 ?
C44 Cs2 C39 59.62(5) 2_746 2_746 ?
C44 Cs2 C39 101.88(6) . 2_746 ?
C44 Cs2 C42 104.44(6) 2_746 . ?
C44 Cs2 C43 122.14(6) 2_746 . ?
C44 Cs2 C43 21.88(6) . . ?
C44 Cs2 C44 143.522(13) 2_746 . ?
C45 Cs2 C33 115.42(5) . 2_746 ?
C45 Cs2 C33 23.56(6) 2_746 2_746 ?
C45 Cs2 C39 124.07(5) . 2_746 ?
C45 Cs2 C39 37.43(5) 2_746 2_746 ?
C45 Cs2 C40 121.93(6) 2_746 . ?
C45 Cs2 C40 25.43(5) 2_746 2_746 ?
C45 Cs2 C41 98.81(6) 2_746 . ?
C45 Cs2 C42 91.33(6) 2_746 . ?
C45 Cs2 C42 47.43(6) . . ?
C45 Cs2 C43 39.76(6) . . ?
C45 Cs2 C43 103.76(6) 2_746 . ?
C45 Cs2 C44 145.21(6) . 2_746 ?
C45 Cs2 C44 23.13(6) . . ?
C45 Cs2 C44 23.72(6) 2_746 2_746 ?
C45 Cs2 C44 125.50(6) 2_746 . ?
C45 Cs2 C45 138.615(18) 2_746 . ?
C1 N1 C2 112.6(2) . . ?
C1 N1 C19 122.46(19) . . ?
C2 N1 C19 125.0(2) . . ?
C1 N2 C3 112.6(2) . . ?
C1 N2 C4 123.1(2) . . ?
C3 N2 C4 124.0(2) . . ?
C28 N3 C29 112.4(2) . . ?
C28 N3 C46 123.98(19) . . ?
C29 N3 C46 123.6(2) . . ?
C28 N4 C30 113.0(2) . . ?
C28 N4 C31 123.7(2) . . ?
C30 N4 C31 123.0(2) . . ?
N1 C1 Cs1 110.56(15) . . ?
N2 C1 Cs1 140.17(16) . . ?
N2 C1 N1 102.2(2) . . ?
N1 C2 H2 127.1 . . ?
C3 C2 N1 105.8(2) . . ?
C3 C2 H2 127.1 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
Cs2 C4 H4A 57.0 4_575 . ?
Cs2 C4 H4B 52.1 4_575 . ?
N2 C4 Cs2 133.69(14) . 4_575 ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
N2 C4 C5 112.7(2) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 Cs2 113.52(15) . 4_575 ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 115.1(2) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 Cs1 107.10(15) . 2_655 ?
C7 C6 Cs1 101.50(15) . 2_655 ?
C7 C6 C5 126.1(2) . . ?
C10 C6 Cs1 57.60(13) . 2_655 ?
C10 C6 C5 126.9(2) . . ?
C10 C6 C7 107.0(2) . . ?
C6 C7 C8 109.7(2) . . ?
C6 C7 C18 132.0(2) . . ?
C18 C7 C8 118.3(2) . . ?
C9 C8 C7 107.2(2) . . ?
C15 C8 C7 120.4(3) . . ?
C15 C8 C9 132.3(2) . . ?
Cs1 C9 Cs1 139.55(8) . 2_655 ?
C8 C9 Cs1 107.67(15) . 2_655 ?
C8 C9 Cs1 106.20(14) . . ?
C8 C9 C10 106.7(2) . . ?
C10 C9 Cs1 80.71(13) . . ?
C10 C9 Cs1 68.93(12) . 2_655 ?
C14 C9 Cs1 90.33(16) . 2_655 ?
C14 C9 Cs1 81.88(16) . . ?
C14 C9 C8 133.7(2) . . ?
C14 C9 C10 119.7(2) . . ?
Cs1 C10 Cs1 147.31(8) 2_655 . ?
C6 C10 Cs1 110.22(15) . . ?
C6 C10 Cs1 101.21(15) . 2_655 ?
C6 C10 C9 109.5(2) . . ?
C6 C10 C11 132.5(2) . . ?
C9 C10 Cs1 74.69(13) . . ?
C9 C10 Cs1 86.79(13) . 2_655 ?
C11 C10 Cs1 82.20(14) . 2_655 ?
C11 C10 Cs1 83.16(14) . . ?
C11 C10 C9 118.0(2) . . ?
Cs1 C11 Cs1 136.01(8) 2_655 . ?
Cs1 C11 H11 105.9 2_655 . ?
Cs1 C11 H11 115.5 . . ?
C10 C11 Cs1 73.35(13) . 2_655 ?
C10 C11 Cs1 73.48(13) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 Cs1 90.74(17) . 2_655 ?
C12 C11 Cs1 81.61(16) . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
Cs1 C12 Cs1 124.14(8) . 2_655 ?
Cs1 C12 H12 117.8 . . ?
Cs1 C12 H12 116.7 2_655 . ?
C11 C12 Cs1 67.45(16) . 2_655 ?
C11 C12 Cs1 76.43(15) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(3) . . ?
C13 C12 Cs1 77.31(17) . . ?
C13 C12 Cs1 86.9(2) . 2_655 ?
C13 C12 H12 119.2 . . ?
Cs1 C13 Cs1 119.89(8) . 2_655 ?
Cs1 C13 H13 117.3 . . ?
Cs1 C13 H13 122.8 2_655 . ?
C12 C13 Cs1 71.89(19) . 2_655 ?
C12 C13 Cs1 80.22(17) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 Cs1 76.65(19) . 2_655 ?
C14 C13 Cs1 73.29(17) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
Cs1 C14 Cs1 125.86(7) . 2_655 ?
Cs1 C14 H14 111.7 . . ?
Cs1 C14 H14 120.3 2_655 . ?
C9 C14 Cs1 74.45(14) . . ?
C9 C14 Cs1 68.03(15) . 2_655 ?
C9 C14 H14 119.7 . . ?
C13 C14 Cs1 84.32(18) . . ?
C13 C14 Cs1 82.75(19) . 2_655 ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C8 C15 H15 120.1 . . ?
C16 C15 C8 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.1 . . ?
C7 C18 H18 120.2 . . ?
C17 C18 C7 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
N1 C19 Cs1 83.68(12) . . ?
C20 C19 Cs1 103.19(16) . . ?
C20 C19 N1 118.5(2) . . ?
C24 C19 Cs1 82.24(14) . . ?
C24 C19 N1 119.1(2) . . ?
C24 C19 C20 122.4(2) . . ?
C19 C20 C27 121.5(3) . . ?
C21 C20 C19 117.3(3) . . ?
C21 C20 C27 121.3(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C26 120.4(3) . . ?
C23 C22 C21 118.4(2) . . ?
C23 C22 C26 121.2(3) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.1(3) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 Cs1 76.91(14) . . ?
C19 C24 C23 117.6(2) . . ?
C19 C24 C25 121.2(2) . . ?
C23 C24 Cs1 104.99(15) . . ?
C23 C24 C25 121.2(3) . . ?
C25 C24 Cs1 89.68(16) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 Cs2 111.06(14) . . ?
N4 C28 Cs2 139.87(15) . . ?
N4 C28 N3 102.11(19) . . ?
N3 C29 H29 126.9 . . ?
C30 C29 N3 106.2(2) . . ?
C30 C29 H29 126.9 . . ?
N4 C30 H30 126.9 . . ?
C29 C30 N4 106.2(2) . . ?
C29 C30 H30 126.9 . . ?
Cs1 C31 H31A 61.3 4_576 . ?
Cs1 C31 H31B 47.1 4_576 . ?
N4 C31 Cs1 129.92(14) . 4_576 ?
N4 C31 H31A 109.1 . . ?
N4 C31 H31B 109.1 . . ?
N4 C31 C32 112.3(2) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 Cs1 117.17(15) . 4_576 ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.70(19) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C32 C33 Cs2 109.18(14) . 2_756 ?
C34 C33 Cs2 93.66(14) . 2_756 ?
C34 C33 C32 126.5(2) . . ?
C45 C33 Cs2 64.66(12) . 2_756 ?
C45 C33 C32 126.0(2) . . ?
C45 C33 C34 107.5(2) . . ?
C33 C34 Cs2 65.03(13) . 2_756 ?
C33 C34 C39 109.2(2) . . ?
C35 C34 Cs2 125.82(15) . 2_756 ?
C35 C34 C33 132.6(2) . . ?
C35 C34 C39 118.2(2) . . ?
C39 C34 Cs2 75.89(13) . 2_756 ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.5(3) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.7(2) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 Cs2 82.41(13) . 2_756 ?
C38 C39 Cs2 123.54(15) . 2_756 ?
C38 C39 C34 120.3(2) . . ?
C38 C39 C40 132.7(2) . . ?
C40 C39 Cs2 61.28(12) . 2_756 ?
C40 C39 C34 107.0(2) . . ?
Cs2 C40 Cs2 147.89(8) . 2_756 ?
C39 C40 Cs2 96.79(14) . 2_756 ?
C39 C40 Cs2 107.15(14) . . ?
C39 C40 C45 107.1(2) . . ?
C41 C40 Cs2 97.69(16) . 2_756 ?
C41 C40 Cs2 81.46(14) . . ?
C41 C40 C39 133.2(2) . . ?
C41 C40 C45 119.7(2) . . ?
C45 C40 Cs2 81.64(13) . . ?
C45 C40 Cs2 70.87(12) . 2_756 ?
Cs2 C41 Cs2 125.43(7) . 2_756 ?
Cs2 C41 H41 110.6 . . ?
Cs2 C41 H41 117.8 2_756 . ?
C40 C41 Cs2 74.48(14) . . ?
C40 C41 Cs2 60.82(14) . 2_756 ?
C40 C41 H41 119.8 . . ?
C42 C41 Cs2 85.23(17) . . ?
C42 C41 Cs2 91.32(18) . 2_756 ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.8 . . ?
Cs2 C42 H42 116.4 . . ?
C41 C42 Cs2 72.27(16) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 Cs2 82.07(17) . . ?
C43 C42 H42 119.9 . . ?
Cs2 C43 H43 119.5 . . ?
C42 C43 Cs2 75.43(17) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 Cs2 76.70(16) . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.3 . . ?
Cs2 C44 Cs2 128.73(7) 2_756 . ?
Cs2 C44 H44 107.5 2_756 . ?
Cs2 C44 H44 117.4 . . ?
C43 C44 Cs2 97.18(17) . 2_756 ?
C43 C44 Cs2 81.42(16) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(2) . . ?
C45 C44 Cs2 71.79(13) . . ?
C45 C44 Cs2 64.76(12) . 2_756 ?
C45 C44 H44 120.1 . . ?
Cs2 C45 Cs2 151.86(8) 2_756 . ?
C33 C45 Cs2 111.09(14) . . ?
C33 C45 Cs2 91.78(13) . 2_756 ?
C33 C45 C40 109.2(2) . . ?
C33 C45 C44 132.3(2) . . ?
C40 C45 Cs2 83.69(13) . 2_756 ?
C40 C45 Cs2 73.64(12) . . ?
C44 C45 Cs2 91.51(14) . 2_756 ?
C44 C45 Cs2 85.07(14) . . ?
C44 C45 C40 118.5(2) . . ?
N3 C46 Cs2 81.73(12) . . ?
C47 C46 Cs2 94.93(16) . . ?
C47 C46 N3 119.2(2) . . ?
C47 C46 C51 121.8(2) . . ?
C51 C46 Cs2 93.69(15) . . ?
C51 C46 N3 119.0(2) . . ?
C46 C47 C48 118.2(2) . . ?
C46 C47 C54 121.2(3) . . ?
C48 C47 C54 120.5(3) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(3) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C50 118.4(2) . . ?
C48 C49 C53 121.3(3) . . ?
C50 C49 C53 120.3(3) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 C49 122.3(2) . . ?
C51 C50 H50 118.8 . . ?
C46 C51 C52 121.7(2) . . ?
C50 C51 C46 117.7(2) . . ?
C50 C51 C52 120.6(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 H54A 109.5 . . ?
C47 C54 H54B 109.5 . . ?
C47 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
Cs1 C6 C7 C8 57.48(18) 2_655 . . . ?
Cs1 C6 C7 C18 -124.0(3) 2_655 . . . ?
Cs1 C6 C10 Cs1 -170.86(14) 2_655 . . . ?
Cs1 C6 C10 C9 -90.55(18) 2_655 . . . ?
Cs1 C6 C10 C11 89.6(3) 2_655 . . . ?
Cs1 C9 C10 Cs1 152.79(6) . . . 2_655 ?
Cs1 C9 C10 Cs1 -152.79(6) 2_655 . . . ?
Cs1 C9 C10 C6 -106.45(17) . . . . ?
Cs1 C9 C10 C6 100.76(18) 2_655 . . . ?
Cs1 C9 C10 C11 -79.40(19) 2_655 . . . ?
Cs1 C9 C10 C11 73.4(2) . . . . ?
Cs1 C9 C14 Cs1 140.16(7) 2_655 . . . ?
Cs1 C9 C14 Cs1 -140.16(7) . . . 2_655 ?
Cs1 C9 C14 C13 -73.5(3) . . . . ?
Cs1 C9 C14 C13 66.6(3) 2_655 . . . ?
Cs1 C10 C11 Cs1 -150.69(6) 2_655 . . . ?
Cs1 C10 C11 Cs1 150.69(6) . . . 2_655 ?
Cs1 C10 C11 C12 -81.0(2) 2_655 . . . ?
Cs1 C10 C11 C12 69.7(2) . . . . ?
Cs1 C11 C12 Cs1 136.50(7) . . . 2_655 ?
Cs1 C11 C12 Cs1 -136.50(7) 2_655 . . . ?
Cs1 C11 C12 C13 65.5(3) . . . . ?
Cs1 C11 C12 C13 -71.0(3) 2_655 . . . ?
Cs1 C12 C13 Cs1 126.05(6) . . . 2_655 ?
Cs1 C12 C13 Cs1 -126.05(6) 2_655 . . . ?
Cs1 C12 C13 C14 64.1(3) . . . . ?
Cs1 C12 C13 C14 -62.0(3) 2_655 . . . ?
Cs1 C13 C14 Cs1 127.30(6) . . . 2_655 ?
Cs1 C13 C14 Cs1 -127.30(6) 2_655 . . . ?
Cs1 C13 C14 C9 68.2(2) . . . . ?
Cs1 C13 C14 C9 -59.1(2) 2_655 . . . ?
Cs1 C19 C20 C21 -90.2(2) . . . . ?
Cs1 C19 C20 C27 89.2(3) . . . . ?
Cs1 C19 C24 C23 100.3(2) . . . . ?
Cs1 C19 C24 C25 -81.5(2) . . . . ?
Cs1 C31 C32 C33 131.70(18) 4_576 . . . ?
Cs2 C4 C5 C6 126.26(19) 4_575 . . . ?
Cs2 C33 C34 C35 -116.7(3) 2_756 . . . ?
Cs2 C33 C34 C39 63.43(17) 2_756 . . . ?
Cs2 C33 C45 Cs2 -163.25(12) 2_756 . . . ?
Cs2 C33 C45 C40 -83.94(16) 2_756 . . . ?
Cs2 C33 C45 C44 93.7(3) 2_756 . . . ?
Cs2 C34 C35 C36 93.4(3) 2_756 . . . ?
Cs2 C34 C39 C38 -124.6(2) 2_756 . . . ?
Cs2 C34 C39 C40 56.81(15) 2_756 . . . ?
Cs2 C39 C40 Cs2 158.35(12) 2_756 . . . ?
Cs2 C39 C40 C41 -107.3(3) 2_756 . . . ?
Cs2 C39 C40 C45 72.02(15) 2_756 . . . ?
Cs2 C40 C41 Cs2 147.57(8) 2_756 . . . ?
Cs2 C40 C41 Cs2 -147.57(8) . . . 2_756 ?
Cs2 C40 C41 C42 -74.8(3) . . . . ?
Cs2 C40 C41 C42 72.8(3) 2_756 . . . ?
Cs2 C40 C45 Cs2 163.15(6) . . . 2_756 ?
Cs2 C40 C45 Cs2 -163.15(6) 2_756 . . . ?
Cs2 C40 C45 C33 -107.15(16) . . . . ?
Cs2 C40 C45 C33 89.69(16) 2_756 . . . ?
Cs2 C40 C45 C44 74.86(19) . . . . ?
Cs2 C40 C45 C44 -88.30(19) 2_756 . . . ?
Cs2 C41 C42 Cs2 125.44(6) 2_756 . . . ?
Cs2 C41 C42 C43 -69.2(3) . . . . ?
Cs2 C41 C42 C43 56.2(3) 2_756 . . . ?
Cs2 C42 C43 C44 -64.0(3) . . . . ?
Cs2 C43 C44 Cs2 -128.22(8) . . . 2_756 ?
Cs2 C43 C44 C45 -63.2(2) . . . . ?
Cs2 C44 C45 Cs2 152.02(7) 2_756 . . . ?
Cs2 C44 C45 Cs2 -152.02(7) . . . 2_756 ?
Cs2 C44 C45 C33 -93.8(3) 2_756 . . . ?
Cs2 C44 C45 C33 114.2(3) . . . . ?
Cs2 C44 C45 C40 83.65(18) 2_756 . . . ?
Cs2 C44 C45 C40 -68.38(18) . . . . ?
Cs2 C46 C47 C48 97.7(2) . . . . ?
Cs2 C46 C47 C54 -81.4(3) . . . . ?
Cs2 C46 C51 C50 -98.8(2) . . . . ?
Cs2 C46 C51 C52 79.4(3) . . . . ?
N1 C2 C3 N2 -0.1(3) . . . . ?
N1 C19 C20 C21 179.9(2) . . . . ?
N1 C19 C20 C27 -0.7(4) . . . . ?
N1 C19 C24 Cs1 78.30(19) . . . . ?
N1 C19 C24 C23 178.6(2) . . . . ?
N1 C19 C24 C25 -3.2(4) . . . . ?
N2 C4 C5 C6 -56.5(3) . . . . ?
N3 C29 C30 N4 0.0(3) . . . . ?
N3 C46 C47 C48 -179.0(2) . . . . ?
N3 C46 C47 C54 1.9(4) . . . . ?
N3 C46 C51 C50 178.6(2) . . . . ?
N3 C46 C51 C52 -3.2(4) . . . . ?
N4 C31 C32 C33 -56.4(3) . . . . ?
C1 N1 C2 C3 0.0(3) . . . . ?
C1 N1 C19 Cs1 -17.4(2) . . . . ?
C1 N1 C19 C20 84.2(3) . . . . ?
C1 N1 C19 C24 -94.8(3) . . . . ?
C1 N2 C3 C2 0.2(3) . . . . ?
C1 N2 C4 Cs2 -88.8(3) . . . 4_575 ?
C1 N2 C4 C5 94.7(3) . . . . ?
C2 N1 C1 Cs1 -156.74(19) . . . . ?
C2 N1 C1 N2 0.2(3) . . . . ?
C2 N1 C19 Cs1 161.2(3) . . . . ?
C2 N1 C19 C20 -97.2(3) . . . . ?
C2 N1 C19 C24 83.7(3) . . . . ?
C3 N2 C1 Cs1 144.8(2) . . . . ?
C3 N2 C1 N1 -0.2(3) . . . . ?
C3 N2 C4 Cs2 96.9(3) . . . 4_575 ?
C3 N2 C4 C5 -79.6(3) . . . . ?
C4 N2 C1 Cs1 -30.1(4) . . . . ?
C4 N2 C1 N1 -175.1(2) . . . . ?
C4 N2 C3 C2 175.0(2) . . . . ?
C4 C5 C6 Cs1 -132.61(19) . . . 2_655 ?
C4 C5 C6 C7 108.5(3) . . . . ?
C4 C5 C6 C10 -70.6(3) . . . . ?
C5 C6 C7 C8 178.8(2) . . . . ?
C5 C6 C7 C18 -2.6(4) . . . . ?
C5 C6 C10 Cs1 -87.7(2) . . . 2_655 ?
C5 C6 C10 Cs1 101.5(2) . . . . ?
C5 C6 C10 C9 -178.2(2) . . . . ?
C5 C6 C10 C11 2.0(4) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C6 C7 C8 C15 178.9(2) . . . . ?
C6 C7 C18 C17 -178.0(3) . . . . ?
C6 C10 C11 Cs1 111.2(3) . . . . ?
C6 C10 C11 Cs1 -98.1(3) . . . 2_655 ?
C6 C10 C11 C12 -179.1(3) . . . . ?
C7 C6 C10 Cs1 93.06(17) . . . 2_655 ?
C7 C6 C10 Cs1 -77.80(19) . . . . ?
C7 C6 C10 C9 2.5(3) . . . . ?
C7 C6 C10 C11 -177.3(2) . . . . ?
C7 C8 C9 Cs1 85.91(17) . . . . ?
C7 C8 C9 Cs1 -71.64(18) . . . 2_655 ?
C7 C8 C9 C10 1.0(3) . . . . ?
C7 C8 C9 C14 -179.8(3) . . . . ?
C7 C8 C15 C16 -0.8(4) . . . . ?
C8 C7 C18 C17 0.4(4) . . . . ?
C8 C9 C10 Cs1 -102.96(16) . . . 2_655 ?
C8 C9 C10 Cs1 104.25(16) . . . . ?
C8 C9 C10 C6 -2.2(3) . . . . ?
C8 C9 C10 C11 177.6(2) . . . . ?
C8 C9 C14 Cs1 -104.7(3) . . . . ?
C8 C9 C14 Cs1 115.2(3) . . . 2_655 ?
C8 C9 C14 C13 -178.2(3) . . . . ?
C8 C15 C16 C17 0.9(4) . . . . ?
C9 C8 C15 C16 177.1(2) . . . . ?
C9 C10 C11 Cs1 82.12(19) . . . 2_655 ?
C9 C10 C11 Cs1 -68.57(19) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C6 C7 C8 -1.9(3) . . . . ?
C10 C6 C7 C18 176.7(2) . . . . ?
C10 C9 C14 Cs1 74.4(2) . . . . ?
C10 C9 C14 Cs1 -65.77(19) . . . 2_655 ?
C10 C9 C14 C13 0.9(4) . . . . ?
C10 C11 C12 Cs1 71.1(2) . . . 2_655 ?
C10 C11 C12 Cs1 -65.4(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 Cs1 61.0(3) . . . 2_655 ?
C11 C12 C13 Cs1 -65.1(3) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C12 C13 C14 Cs1 -67.7(3) . . . . ?
C12 C13 C14 Cs1 59.6(3) . . . 2_655 ?
C12 C13 C14 C9 0.4(5) . . . . ?
C14 C9 C10 Cs1 77.7(2) . . . 2_655 ?
C14 C9 C10 Cs1 -75.1(2) . . . . ?
C14 C9 C10 C6 178.5(2) . . . . ?
C14 C9 C10 C11 -1.7(3) . . . . ?
C15 C8 C9 Cs1 -92.2(3) . . . . ?
C15 C8 C9 Cs1 110.2(3) . . . 2_655 ?
C15 C8 C9 C10 -177.1(2) . . . . ?
C15 C8 C9 C14 2.0(5) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C7 -0.3(4) . . . . ?
C18 C7 C8 C9 -178.3(2) . . . . ?
C18 C7 C8 C15 0.1(3) . . . . ?
C19 N1 C1 Cs1 22.0(3) . . . . ?
C19 N1 C1 N2 178.9(2) . . . . ?
C19 N1 C2 C3 -178.7(3) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C19 C24 Cs1 -100.7(2) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
C20 C19 C24 C25 177.7(3) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C20 C21 C22 C26 -179.1(3) . . . . ?
C21 C22 C23 C24 -1.7(4) . . . . ?
C22 C23 C24 Cs1 84.8(2) . . . . ?
C22 C23 C24 C19 1.9(4) . . . . ?
C22 C23 C24 C25 -176.3(3) . . . . ?
C24 C19 C20 C21 -1.1(4) . . . . ?
C24 C19 C20 C27 178.3(3) . . . . ?
C26 C22 C23 C24 177.4(2) . . . . ?
C27 C20 C21 C22 -178.1(3) . . . . ?
C28 N3 C29 C30 0.2(4) . . . . ?
C28 N3 C46 Cs2 -16.7(2) . . . . ?
C28 N3 C46 C47 -107.8(3) . . . . ?
C28 N3 C46 C51 72.9(3) . . . . ?
C28 N4 C30 C29 -0.2(3) . . . . ?
C28 N4 C31 Cs1 -93.8(2) . . . 4_576 ?
C28 N4 C31 C32 95.6(3) . . . . ?
C29 N3 C28 Cs2 -157.31(19) . . . . ?
C29 N3 C28 N4 -0.3(3) . . . . ?
C29 N3 C46 Cs2 162.0(2) . . . . ?
C29 N3 C46 C47 70.9(3) . . . . ?
C29 N3 C46 C51 -108.4(3) . . . . ?
C30 N4 C28 Cs2 145.9(2) . . . . ?
C30 N4 C28 N3 0.3(3) . . . . ?
C30 N4 C31 Cs1 91.5(3) . . . 4_576 ?
C30 N4 C31 C32 -79.1(3) . . . . ?
C31 N4 C28 Cs2 -29.3(4) . . . . ?
C31 N4 C28 N3 -174.9(2) . . . . ?
C31 N4 C30 C29 175.0(2) . . . . ?
C31 C32 C33 Cs2 -141.27(17) . . . 2_756 ?
C31 C32 C33 C34 108.8(3) . . . . ?
C31 C32 C33 C45 -69.2(3) . . . . ?
C32 C33 C34 Cs2 117.2(2) . . . 2_756 ?
C32 C33 C34 C35 0.5(4) . . . . ?
C32 C33 C34 C39 -179.4(2) . . . . ?
C32 C33 C45 Cs2 100.7(2) . . . . ?
C32 C33 C45 Cs2 -96.0(2) . . . 2_756 ?
C32 C33 C45 C40 -180.0(2) . . . . ?
C32 C33 C45 C44 -2.4(4) . . . . ?
C33 C34 C35 C36 -179.1(3) . . . . ?
C33 C34 C39 Cs2 -56.72(16) . . . 2_756 ?
C33 C34 C39 C38 178.7(2) . . . . ?
C33 C34 C39 C40 0.1(2) . . . . ?
C34 C33 C45 Cs2 85.69(16) . . . 2_756 ?
C34 C33 C45 Cs2 -77.56(18) . . . . ?
C34 C33 C45 C40 1.7(3) . . . . ?
C34 C33 C45 C44 179.4(2) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C34 C39 C40 Cs2 87.28(17) . . . . ?
C34 C39 C40 Cs2 -71.07(16) . . . 2_756 ?
C34 C39 C40 C41 -178.3(3) . . . . ?
C34 C39 C40 C45 1.0(2) . . . . ?
C35 C34 C39 Cs2 123.4(2) . . . 2_756 ?
C35 C34 C39 C38 -1.2(3) . . . . ?
C35 C34 C39 C40 -179.8(2) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
C36 C37 C38 C39 0.5(4) . . . . ?
C37 C38 C39 Cs2 -101.2(2) . . . 2_756 ?
C37 C38 C39 C34 0.6(3) . . . . ?
C37 C38 C39 C40 178.8(2) . . . . ?
C38 C39 C40 Cs2 110.6(3) . . . 2_756 ?
C38 C39 C40 Cs2 -91.1(3) . . . . ?
C38 C39 C40 C41 3.3(5) . . . . ?
C38 C39 C40 C45 -177.4(2) . . . . ?
C39 C34 C35 C36 0.8(4) . . . . ?
C39 C40 C41 Cs2 -105.5(3) . . . . ?
C39 C40 C41 Cs2 106.9(3) . . . 2_756 ?
C39 C40 C41 C42 179.7(3) . . . . ?
C39 C40 C45 Cs2 -91.38(16) . . . 2_756 ?
C39 C40 C45 Cs2 105.46(16) . . . . ?
C39 C40 C45 C33 -1.7(3) . . . . ?
C39 C40 C45 C44 -179.7(2) . . . . ?
C40 C41 C42 Cs2 68.9(2) . . . . ?
C40 C41 C42 C43 -0.3(4) . . . . ?
C41 C40 C45 Cs2 -75.1(2) . . . . ?
C41 C40 C45 Cs2 88.0(2) . . . 2_756 ?
C41 C40 C45 C33 177.7(2) . . . . ?
C41 C40 C45 C44 -0.3(3) . . . . ?
C41 C42 C43 Cs2 64.1(3) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C43 C44 Cs2 -64.8(3) . . . 2_756 ?
C42 C43 C44 Cs2 63.4(3) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C43 C44 C45 Cs2 68.4(2) . . . . ?
C43 C44 C45 Cs2 -83.7(2) . . . 2_756 ?
C43 C44 C45 C33 -177.5(3) . . . . ?
C43 C44 C45 C40 0.0(3) . . . . ?
C45 C33 C34 Cs2 -64.56(15) . . . 2_756 ?
C45 C33 C34 C35 178.8(2) . . . . ?
C45 C33 C34 C39 -1.1(3) . . . . ?
C45 C40 C41 Cs2 75.24(19) . . . . ?
C45 C40 C41 Cs2 -72.33(19) . . . 2_756 ?
C45 C40 C41 C42 0.5(4) . . . . ?
C46 N3 C28 Cs2 21.5(3) . . . . ?
C46 N3 C28 N4 178.5(2) . . . . ?
C46 N3 C29 C30 -178.7(3) . . . . ?
C46 C47 C48 C49 0.4(4) . . . . ?
C47 C46 C51 C50 -0.7(4) . . . . ?
C47 C46 C51 C52 177.5(3) . . . . ?
C47 C48 C49 C50 -0.6(4) . . . . ?
C47 C48 C49 C53 -180.0(3) . . . . ?
C48 C49 C50 C51 0.1(4) . . . . ?
C49 C50 C51 C46 0.5(4) . . . . ?
C49 C50 C51 C52 -177.7(3) . . . . ?
C51 C46 C47 C48 0.3(4) . . . . ?
C51 C46 C47 C54 -178.8(3) . . . . ?
C53 C49 C50 C51 179.5(3) . . . . ?
C54 C47 C48 C49 179.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.352
_oxdiff_exptl_absorpt_empirical_full_min 0.504
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
