# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_1atriclinic
_database_code_depnum_ccdc_archive 'CCDC 1424295'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_audit_creation_date             2015-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H36 N2'
_chemical_formula_sum            'C29 H36 N2'
_chemical_formula_weight         412.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8412(7)
_cell_length_b                   10.2994(7)
_cell_length_c                   14.6904(11)
_cell_angle_alpha                90.460(3)
_cell_angle_beta                 102.300(3)
_cell_angle_gamma                111.703(3)
_cell_volume                     1208.77(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9530
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      32.297
_cell_measurement_theta_min      2.550
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0535 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.9105.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32628
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.373
_diffrn_reflns_theta_min         1.425
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6682
_reflns_number_total             8568
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         8568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+0.2240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1237
_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 Ternary CH refined with riding coordinates:
 C1(H1A), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
N1 N 0.09790(10) 0.37412(8) 0.61429(5) 0.01691(15) Uani 1 1 d . . . . .
C1 C 0.41881(11) 0.47664(9) 0.85167(6) 0.01525(16) Uani 1 1 d . . . . .
H1A H 0.4705 0.5695 0.8900 0.018 Uiso 1 1 calc R . . . .
N2 N 0.05169(9) 0.33075(8) 0.41081(5) 0.01464(14) Uani 1 1 d . . . . .
C2 C 0.55822(11) 0.43915(9) 0.82753(6) 0.01515(15) Uani 1 1 d . . . . .
C3 C 0.66743(12) 0.50597(10) 0.77099(6) 0.01916(17) Uani 1 1 d . . . . .
H3 H 0.6608 0.5862 0.7417 0.023 Uiso 1 1 calc R . . . .
C4 C 0.78725(12) 0.45230(10) 0.75826(7) 0.02189(19) Uani 1 1 d . . . . .
H4 H 0.8610 0.4958 0.7192 0.026 Uiso 1 1 calc R . . . .
C5 C 0.79885(12) 0.33508(10) 0.80275(7) 0.02265(19) Uani 1 1 d . . . . .
H5 H 0.8809 0.3005 0.7938 0.027 Uiso 1 1 calc R . . . .
C6 C 0.69046(12) 0.26827(10) 0.86046(7) 0.01950(17) Uani 1 1 d . . . . .
H6 H 0.6992 0.1895 0.8910 0.023 Uiso 1 1 calc R . . . .
C7 C 0.56907(11) 0.32044(9) 0.87207(6) 0.01500(15) Uani 1 1 d . . . . .
C8 C 0.43800(11) 0.27287(9) 0.92630(6) 0.01495(15) Uani 1 1 d . . . . .
C9 C 0.39679(12) 0.16133(10) 0.98290(6) 0.01868(17) Uani 1 1 d . . . . .
H9 H 0.4575 0.1014 0.9912 0.022 Uiso 1 1 calc R . . . .
C10 C 0.26461(13) 0.14020(11) 1.02685(7) 0.02281(19) Uani 1 1 d . . . . .
H10 H 0.2356 0.0653 1.0653 0.027 Uiso 1 1 calc R . . . .
C11 C 0.17470(13) 0.22871(11) 1.01451(7) 0.0240(2) Uani 1 1 d . . . . .
H11 H 0.0848 0.2126 1.0443 0.029 Uiso 1 1 calc R . . . .
C12 C 0.21615(12) 0.34090(11) 0.95853(6) 0.02052(18) Uani 1 1 d . . . . .
H12 H 0.1556 0.4010 0.9507 0.025 Uiso 1 1 calc R . . . .
C13 C 0.34825(11) 0.36270(9) 0.91438(6) 0.01551(16) Uani 1 1 d . . . . .
C14 C 0.28877(11) 0.48525(9) 0.76550(6) 0.01692(16) Uani 1 1 d . . . . .
H14A H 0.2080 0.5163 0.7874 0.020 Uiso 1 1 calc R . . . .
H14B H 0.3472 0.5576 0.7274 0.020 Uiso 1 1 calc R . . . .
C15 C 0.19154(11) 0.34699(9) 0.70305(6) 0.01653(16) Uani 1 1 d . . . . .
H15A H 0.2702 0.3053 0.6901 0.020 Uiso 1 1 calc R . . . .
H15B H 0.1128 0.2797 0.7354 0.020 Uiso 1 1 calc R . . . .
C16 C -0.03304(11) 0.24651(10) 0.55926(6) 0.01792(17) Uani 1 1 d . . . . .
H16A H -0.1300 0.2125 0.5885 0.022 Uiso 1 1 calc R . . . .
H16B H 0.0112 0.1714 0.5575 0.022 Uiso 1 1 calc R . . . .
C17 C -0.08770(11) 0.28224(9) 0.45964(6) 0.01598(16) Uani 1 1 d . . . . .
H17A H -0.1787 0.1981 0.4231 0.019 Uiso 1 1 calc R . . . .
H17B H -0.1328 0.3566 0.4624 0.019 Uiso 1 1 calc R . . . .
C18 C 0.07983(10) 0.22299(9) 0.36204(6) 0.01406(15) Uani 1 1 d . . . . .
C19 C -0.03474(11) 0.15666(9) 0.27543(6) 0.01552(16) Uani 1 1 d . . . . .
C20 C -0.00678(12) 0.05406(10) 0.22505(6) 0.01963(17) Uani 1 1 d . . . . .
H20 H -0.0851 0.0064 0.1688 0.024 Uiso 1 1 calc R . . . .
C21 C 0.13408(13) 0.02124(10) 0.25642(7) 0.02189(19) Uani 1 1 d . . . . .
H21 H 0.1527 -0.0465 0.2208 0.026 Uiso 1 1 calc R . . . .
C22 C 0.24727(12) 0.08814(10) 0.34015(7) 0.02057(18) Uani 1 1 d . . . . .
H22 H 0.3439 0.0664 0.3605 0.025 Uiso 1 1 calc R . . . .
C23 C 0.22181(11) 0.18736(9) 0.39544(6) 0.01654(16) Uani 1 1 d . . . . .
C24 C 0.34933(11) 0.25150(10) 0.48860(7) 0.01960(17) Uani 1 1 d . . . . .
H24 H 0.3104 0.3155 0.5202 0.024 Uiso 1 1 calc R . . . .
C25 C 0.52329(13) 0.33995(13) 0.47187(9) 0.0318(2) Uani 1 1 d . . . . .
H25A H 0.5626 0.2801 0.4389 0.048 Uiso 1 1 calc GR . . . .
H25B H 0.6024 0.3799 0.5322 0.048 Uiso 1 1 calc GR . . . .
H25C H 0.5153 0.4160 0.4340 0.048 Uiso 1 1 calc GR . . . .
H1 H 0.0516(19) 0.4338(16) 0.6274(10) 0.038 Uiso 1 1 d R . . . .
H2 H 0.1450(19) 0.3831(15) 0.4533(11) 0.038 Uiso 1 1 d R . . . .
C26 C 0.36129(15) 0.13769(12) 0.55445(8) 0.0294(2) Uani 1 1 d . . . . .
H26A H 0.2503 0.0833 0.5651 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.4388 0.1826 0.6144 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.4023 0.0750 0.5257 0.044 Uiso 1 1 calc GR . . . .
C27 C -0.18294(11) 0.19815(9) 0.23359(6) 0.01655(16) Uani 1 1 d . . . . .
H27 H -0.1731 0.2812 0.2736 0.020 Uiso 1 1 calc R . . . .
C28 C -0.35384(12) 0.07953(11) 0.23252(7) 0.02329(19) Uani 1 1 d . . . . .
H28A H -0.3658 -0.0040 0.1946 0.035 Uiso 1 1 calc GR . . . .
H28B H -0.4444 0.1109 0.2056 0.035 Uiso 1 1 calc GR . . . .
H28C H -0.3594 0.0566 0.2966 0.035 Uiso 1 1 calc GR . . . .
C29 C -0.17848(12) 0.24204(10) 0.13320(6) 0.01988(18) Uani 1 1 d . . . . .
H29A H -0.0711 0.3183 0.1343 0.030 Uiso 1 1 calc GR . . . .
H29B H -0.2698 0.2742 0.1099 0.030 Uiso 1 1 calc GR . . . .
H29C H -0.1917 0.1614 0.0919 0.030 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C15 1.4767(11) . ?
N1 C16 1.4765(12) . ?
N1 H1 0.894(15) . ?
C1 H1A 1.0000 . ?
C1 C2 1.5264(12) . ?
C1 C13 1.5283(13) . ?
C1 C14 1.5458(12) . ?
N2 C17 1.4866(11) . ?
N2 C18 1.4403(11) . ?
N2 H2 0.899(15) . ?
C2 C3 1.3984(13) . ?
C2 C7 1.4160(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.4066(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.4038(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.4066(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.4045(12) . ?
C7 C8 1.4824(12) . ?
C8 C9 1.4067(13) . ?
C8 C13 1.4152(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.4019(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.4046(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.4057(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.4022(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5317(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5328(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.4272(12) . ?
C18 C23 1.4256(12) . ?
C19 C20 1.4086(12) . ?
C19 C27 1.5338(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.3953(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.3933(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.4104(13) . ?
C23 C24 1.5355(13) . ?
C24 H24 1.0000 . ?
C24 C25 1.5440(14) . ?
C24 C26 1.5452(14) . ?
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 H27 1.0000 . ?
C27 C28 1.5492(13) . ?
C27 C29 1.5502(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C15 N1 H1 108.3(10) . . ?
C16 N1 C15 113.99(7) . . ?
C16 N1 H1 109.6(10) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 C13 102.03(7) . . ?
C2 C1 C14 114.14(7) . . ?
C13 C1 H1A 108.6 . . ?
C13 C1 C14 114.69(7) . . ?
C14 C1 H1A 108.6 . . ?
C17 N2 H2 107.5(9) . . ?
C18 N2 C17 116.29(7) . . ?
C18 N2 H2 110.4(9) . . ?
C3 C2 C1 128.67(8) . . ?
C3 C2 C7 120.65(8) . . ?
C7 C2 C1 110.68(8) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.84(9) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.61(9) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.81(9) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.63(9) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C8 108.28(7) . . ?
C6 C7 C2 120.44(8) . . ?
C6 C7 C8 131.28(8) . . ?
C9 C8 C7 130.96(8) . . ?
C9 C8 C13 120.58(8) . . ?
C13 C8 C7 108.46(7) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.84(9) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.61(9) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.76(9) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.95(9) . . ?
C13 C12 H12 120.5 . . ?
C8 C13 C1 110.54(7) . . ?
C12 C13 C1 129.19(8) . . ?
C12 C13 C8 120.26(8) . . ?
C1 C14 H14A 108.7 . . ?
C1 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C1 114.34(7) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
N1 C15 C14 109.35(7) . . ?
N1 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N1 C16 H16A 110.0 . . ?
N1 C16 H16B 110.0 . . ?
N1 C16 C17 108.67(7) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
N2 C17 C16 112.66(7) . . ?
N2 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 N2 117.92(7) . . ?
C23 C18 N2 121.89(7) . . ?
C23 C18 C19 120.10(8) . . ?
C18 C19 C27 121.99(7) . . ?
C20 C19 C18 118.93(8) . . ?
C20 C19 C27 119.03(8) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.11(8) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.73(8) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.55(9) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 123.50(8) . . ?
C22 C23 C18 118.50(8) . . ?
C22 C23 C24 118.00(8) . . ?
C23 C24 H24 107.9 . . ?
C23 C24 C25 110.91(8) . . ?
C23 C24 C26 111.67(8) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 110.43(9) . . ?
C26 C24 H24 107.9 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.8 . . ?
C19 C27 C28 112.42(8) . . ?
C19 C27 C29 111.24(7) . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C29 109.64(7) . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
N1 C16 C17 N2 61.00(9) . . . . ?
C1 C2 C3 C4 -179.84(8) . . . . ?
C1 C2 C7 C6 -179.27(8) . . . . ?
C1 C2 C7 C8 0.65(9) . . . . ?
C1 C14 C15 N1 -168.46(7) . . . . ?
N2 C18 C19 C20 178.05(8) . . . . ?
N2 C18 C19 C27 0.69(12) . . . . ?
N2 C18 C23 C22 -175.31(8) . . . . ?
N2 C18 C23 C24 4.57(13) . . . . ?
C2 C1 C13 C8 1.07(9) . . . . ?
C2 C1 C13 C12 -179.74(9) . . . . ?
C2 C1 C14 C15 62.25(10) . . . . ?
C2 C3 C4 C5 -1.02(14) . . . . ?
C2 C7 C8 C9 -179.51(8) . . . . ?
C2 C7 C8 C13 0.05(9) . . . . ?
C3 C2 C7 C6 0.30(13) . . . . ?
C3 C2 C7 C8 -179.78(8) . . . . ?
C3 C4 C5 C6 0.40(15) . . . . ?
C4 C5 C6 C7 0.58(14) . . . . ?
C5 C6 C7 C2 -0.92(13) . . . . ?
C5 C6 C7 C8 179.17(9) . . . . ?
C6 C7 C8 C9 0.41(16) . . . . ?
C6 C7 C8 C13 179.97(9) . . . . ?
C7 C2 C3 C4 0.68(13) . . . . ?
C7 C8 C9 C10 179.89(8) . . . . ?
C7 C8 C13 C1 -0.74(9) . . . . ?
C7 C8 C13 C12 179.98(8) . . . . ?
C8 C9 C10 C11 0.09(14) . . . . ?
C9 C8 C13 C1 178.88(7) . . . . ?
C9 C8 C13 C12 -0.40(13) . . . . ?
C9 C10 C11 C12 -0.53(15) . . . . ?
C10 C11 C12 C13 0.50(14) . . . . ?
C11 C12 C13 C1 -179.16(8) . . . . ?
C11 C12 C13 C8 -0.04(13) . . . . ?
C13 C1 C2 C3 179.44(8) . . . . ?
C13 C1 C2 C7 -1.03(9) . . . . ?
C13 C1 C14 C15 -54.97(10) . . . . ?
C13 C8 C9 C10 0.37(13) . . . . ?
C14 C1 C2 C3 55.14(12) . . . . ?
C14 C1 C2 C7 -125.33(8) . . . . ?
C14 C1 C13 C8 125.00(8) . . . . ?
C14 C1 C13 C12 -55.81(12) . . . . ?
C15 N1 C16 C17 -165.18(7) . . . . ?
C16 N1 C15 C14 -165.01(7) . . . . ?
C17 N2 C18 C19 74.89(10) . . . . ?
C17 N2 C18 C23 -108.43(9) . . . . ?
C18 N2 C17 C16 86.98(9) . . . . ?
C18 C19 C20 C21 -2.81(14) . . . . ?
C18 C19 C27 C28 -112.87(9) . . . . ?
C18 C19 C27 C29 123.74(9) . . . . ?
C18 C23 C24 C25 -115.15(10) . . . . ?
C18 C23 C24 C26 121.22(10) . . . . ?
C19 C18 C23 C22 1.29(13) . . . . ?
C19 C18 C23 C24 -178.83(8) . . . . ?
C19 C20 C21 C22 1.64(15) . . . . ?
C20 C19 C27 C28 69.78(10) . . . . ?
C20 C19 C27 C29 -53.61(11) . . . . ?
C20 C21 C22 C23 1.09(15) . . . . ?
C21 C22 C23 C18 -2.53(14) . . . . ?
C21 C22 C23 C24 177.59(9) . . . . ?
C22 C23 C24 C25 64.72(11) . . . . ?
C22 C23 C24 C26 -58.91(11) . . . . ?
C23 C18 C19 C20 1.31(13) . . . . ?
C23 C18 C19 C27 -176.05(8) . . . . ?
C27 C19 C20 C21 174.62(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1amonoclinic
_database_code_depnum_ccdc_archive 'CCDC 1424296'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_audit_creation_date             2015-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H36 N2'
_chemical_formula_sum            'C29 H36 N2'
_chemical_formula_weight         412.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0999(6)
_cell_length_b                   7.4994(4)
_cell_length_c                   28.9734(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.948(2)
_cell_angle_gamma                90
_cell_volume                     2367.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0822 before and 0.0554 after correction.
The Ratio of minimum to maximum transmission is 0.8735.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38959
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3936
_reflns_number_total             5392
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+1.3311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1244
_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 Ternary CH refined with riding coordinates:
 C1(H1A), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
N1 N 0.57957(12) 0.6300(2) 0.30399(5) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.48553(14) 0.5525(2) 0.42274(6) 0.0209(4) Uani 1 1 d . . . . .
H1A H 0.4359 0.6311 0.4398 0.025 Uiso 1 1 calc R . . . .
N2 N 0.51500(12) 0.5607(2) 0.20274(5) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.42038(14) 0.3755(2) 0.41292(6) 0.0200(4) Uani 1 1 d . . . . .
C3 C 0.30723(15) 0.3408(3) 0.38461(6) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.2607 0.4345 0.3678 0.031 Uiso 1 1 calc R . . . .
C4 C 0.26306(15) 0.1670(3) 0.38124(6) 0.0289(4) Uani 1 1 d . . . . .
H4 H 0.1857 0.1418 0.3620 0.035 Uiso 1 1 calc R . . . .
C5 C 0.33096(17) 0.0299(3) 0.40576(6) 0.0292(4) Uani 1 1 d . . . . .
H5 H 0.2995 -0.0882 0.4031 0.035 Uiso 1 1 calc R . . . .
C6 C 0.44473(16) 0.0636(2) 0.43416(6) 0.0250(4) Uani 1 1 d . . . . .
H6 H 0.4909 -0.0304 0.4510 0.030 Uiso 1 1 calc R . . . .
C7 C 0.48950(14) 0.2370(2) 0.43739(5) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.60339(14) 0.3141(2) 0.46444(5) 0.0202(4) Uani 1 1 d . . . . .
C9 C 0.70211(15) 0.2345(3) 0.49449(6) 0.0247(4) Uani 1 1 d . . . . .
H9 H 0.7036 0.1095 0.4998 0.030 Uiso 1 1 calc R . . . .
C10 C 0.79809(16) 0.3419(3) 0.51639(6) 0.0300(4) Uani 1 1 d . . . . .
H10 H 0.8657 0.2898 0.5370 0.036 Uiso 1 1 calc R . . . .
C11 C 0.79625(16) 0.5240(3) 0.50856(6) 0.0310(5) Uani 1 1 d . . . . .
H11 H 0.8628 0.5951 0.5239 0.037 Uiso 1 1 calc R . . . .
C12 C 0.69852(16) 0.6049(3) 0.47864(6) 0.0270(4) Uani 1 1 d . . . . .
H12 H 0.6977 0.7300 0.4735 0.032 Uiso 1 1 calc R . . . .
C13 C 0.60203(14) 0.4982(2) 0.45644(5) 0.0206(4) Uani 1 1 d . . . . .
C14 C 0.50609(15) 0.6494(2) 0.37808(6) 0.0213(4) Uani 1 1 d . . . . .
H14A H 0.4256 0.6684 0.3572 0.026 Uiso 1 1 calc R . . . .
H14B H 0.5420 0.7681 0.3870 0.026 Uiso 1 1 calc R . . . .
C15 C 0.58965(15) 0.5501(2) 0.35076(6) 0.0214(4) Uani 1 1 d . . . . .
H15A H 0.6757 0.5571 0.3679 0.026 Uiso 1 1 calc R . . . .
H15B H 0.5657 0.4229 0.3477 0.026 Uiso 1 1 calc R . . . .
C16 C 0.66993(14) 0.5641(2) 0.27727(6) 0.0217(4) Uani 1 1 d . . . . .
H16A H 0.6719 0.4321 0.2781 0.026 Uiso 1 1 calc R . . . .
H16B H 0.7526 0.6087 0.2915 0.026 Uiso 1 1 calc R . . . .
C17 C 0.63561(14) 0.6277(2) 0.22685(6) 0.0213(4) Uani 1 1 d . . . . .
H17A H 0.6343 0.7597 0.2265 0.026 Uiso 1 1 calc R . . . .
H17B H 0.6992 0.5880 0.2093 0.026 Uiso 1 1 calc R . . . .
C18 C 0.51553(14) 0.3877(2) 0.18192(6) 0.0195(4) Uani 1 1 d . . . . .
C19 C 0.46907(14) 0.2360(2) 0.20178(6) 0.0222(4) Uani 1 1 d . . . . .
C20 C 0.46922(15) 0.0734(2) 0.17857(6) 0.0254(4) Uani 1 1 d . . . . .
H20 H 0.4368 -0.0290 0.1912 0.031 Uiso 1 1 calc R . . . .
C21 C 0.51524(16) 0.0569(3) 0.13771(7) 0.0292(4) Uani 1 1 d . . . . .
H21 H 0.5154 -0.0560 0.1228 0.035 Uiso 1 1 calc R . . . .
C22 C 0.56114(16) 0.2055(3) 0.11854(6) 0.0272(4) Uani 1 1 d . . . . .
H22 H 0.5936 0.1932 0.0906 0.033 Uiso 1 1 calc R . . . .
C23 C 0.56052(14) 0.3733(2) 0.13945(6) 0.0212(4) Uani 1 1 d . . . . .
C24 C 0.60396(15) 0.5361(3) 0.11567(6) 0.0246(4) Uani 1 1 d . . . . .
H24 H 0.5910 0.6434 0.1347 0.029 Uiso 1 1 calc R . . . .
C25 C 0.74067(16) 0.5256(3) 0.11412(7) 0.0335(5) Uani 1 1 d . . . . .
H25A H 0.7876 0.5067 0.1460 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.7668 0.6372 0.1015 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.7552 0.4261 0.0939 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.52896(17) 0.5626(3) 0.06579(6) 0.0329(5) Uani 1 1 d . . . . .
H26A H 0.5427 0.4615 0.0460 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.5548 0.6730 0.0524 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.4416 0.5702 0.0671 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.41665(15) 0.2441(3) 0.24673(6) 0.0247(4) Uani 1 1 d . . . . .
H27 H 0.4365 0.3640 0.2613 0.030 Uiso 1 1 calc R . . . .
C28 C 0.47406(16) 0.1027(3) 0.28261(7) 0.0318(4) Uani 1 1 d . . . . .
H28A H 0.4520 -0.0165 0.2699 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.4433 0.1187 0.3119 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.5635 0.1157 0.2889 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.27729(16) 0.2248(3) 0.23577(7) 0.0311(4) Uani 1 1 d . . . . .
H29A H 0.2418 0.3198 0.2142 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.2453 0.2337 0.2650 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.2553 0.1086 0.2211 0.047 Uiso 1 1 calc GR . . . .
H2 H 0.4619(19) 0.566(3) 0.2234(7) 0.037 Uiso 1 1 d R . . . .
H1 H 0.5892(18) 0.747(3) 0.3071(7) 0.037 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C15 1.466(2) . ?
N1 C16 1.464(2) . ?
N1 H1 0.88(2) . ?
C1 H1A 1.0000 . ?
C1 C2 1.512(2) . ?
C1 C13 1.521(2) . ?
C1 C14 1.538(2) . ?
N2 C17 1.476(2) . ?
N2 C18 1.431(2) . ?
N2 H2 0.92(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.401(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(2) . ?
C7 C8 1.473(2) . ?
C8 C9 1.397(2) . ?
C8 C13 1.400(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.523(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.515(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.415(2) . ?
C18 C23 1.417(2) . ?
C19 C20 1.393(3) . ?
C19 C27 1.525(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C23 C24 1.525(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.529(2) . ?
C24 C26 1.538(2) . ?
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 H27 1.0000 . ?
C27 C28 1.536(2) . ?
C27 C29 1.526(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C15 N1 H1 108.9(14) . . ?
C16 N1 C15 114.27(13) . . ?
C16 N1 H1 107.8(14) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 C13 101.76(14) . . ?
C2 C1 C14 113.48(14) . . ?
C13 C1 H1A 108.8 . . ?
C13 C1 C14 115.00(13) . . ?
C14 C1 H1A 108.8 . . ?
C17 N2 H2 108.3(13) . . ?
C18 N2 C17 115.63(13) . . ?
C18 N2 H2 111.6(13) . . ?
C3 C2 C1 128.49(16) . . ?
C3 C2 C7 120.46(16) . . ?
C7 C2 C1 111.05(14) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.02(17) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.59(16) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.74(18) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.82(17) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C8 108.07(15) . . ?
C6 C7 C2 120.36(15) . . ?
C6 C7 C8 131.55(16) . . ?
C9 C8 C7 131.00(17) . . ?
C9 C8 C13 120.46(16) . . ?
C13 C8 C7 108.54(14) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.68(18) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.73(17) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.15(17) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.51(18) . . ?
C13 C12 H12 120.7 . . ?
C8 C13 C1 110.58(14) . . ?
C12 C13 C1 128.95(17) . . ?
C12 C13 C8 120.47(16) . . ?
C1 C14 H14A 108.7 . . ?
C1 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C1 114.11(14) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
N1 C15 C14 109.48(14) . . ?
N1 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N1 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
N1 C16 C17 109.35(13) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
N2 C17 C16 112.85(13) . . ?
N2 C17 H17A 109.0 . . ?
N2 C17 H17B 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 N2 121.74(15) . . ?
C19 C18 C23 120.50(16) . . ?
C23 C18 N2 117.72(15) . . ?
C18 C19 C27 122.88(16) . . ?
C20 C19 C18 118.26(16) . . ?
C20 C19 C27 118.85(16) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.80(17) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.71(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.23(17) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C24 121.69(16) . . ?
C22 C23 C18 118.45(16) . . ?
C22 C23 C24 119.83(16) . . ?
C23 C24 H24 107.7 . . ?
C23 C24 C25 111.89(15) . . ?
C23 C24 C26 111.53(15) . . ?
C25 C24 H24 107.7 . . ?
C25 C24 C26 110.02(15) . . ?
C26 C24 H24 107.7 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.8 . . ?
C19 C27 C28 111.97(15) . . ?
C19 C27 C29 110.76(14) . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C29 C27 C28 110.46(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
N1 C16 C17 N2 -61.55(19) . . . . ?
C1 C2 C3 C4 -178.71(16) . . . . ?
C1 C2 C7 C6 178.43(15) . . . . ?
C1 C2 C7 C8 -0.13(18) . . . . ?
C1 C14 C15 N1 166.45(13) . . . . ?
N2 C18 C19 C20 177.95(14) . . . . ?
N2 C18 C19 C27 -0.7(2) . . . . ?
N2 C18 C23 C22 -179.69(14) . . . . ?
N2 C18 C23 C24 -1.6(2) . . . . ?
C2 C1 C13 C8 0.43(17) . . . . ?
C2 C1 C13 C12 -178.81(16) . . . . ?
C2 C1 C14 C15 -63.55(18) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C2 C7 C8 C9 179.67(17) . . . . ?
C2 C7 C8 C13 0.41(18) . . . . ?
C3 C2 C7 C6 -1.0(2) . . . . ?
C3 C2 C7 C8 -179.54(14) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C2 0.8(2) . . . . ?
C5 C6 C7 C8 179.00(16) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C6 C7 C8 C13 -177.93(17) . . . . ?
C7 C2 C3 C4 0.6(2) . . . . ?
C7 C8 C9 C10 -178.77(16) . . . . ?
C7 C8 C13 C1 -0.53(18) . . . . ?
C7 C8 C13 C12 178.78(15) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C8 C13 C1 -179.88(14) . . . . ?
C9 C8 C13 C12 -0.6(2) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C1 179.63(16) . . . . ?
C11 C12 C13 C8 0.5(3) . . . . ?
C13 C1 C2 C3 179.18(16) . . . . ?
C13 C1 C2 C7 -0.17(17) . . . . ?
C13 C1 C14 C15 53.0(2) . . . . ?
C13 C8 C9 C10 0.4(2) . . . . ?
C14 C1 C2 C3 -56.7(2) . . . . ?
C14 C1 C2 C7 123.96(15) . . . . ?
C14 C1 C13 C8 -122.67(16) . . . . ?
C14 C1 C13 C12 58.1(2) . . . . ?
C15 N1 C16 C17 169.11(14) . . . . ?
C16 N1 C15 C14 170.81(14) . . . . ?
C17 N2 C18 C19 106.82(17) . . . . ?
C17 N2 C18 C23 -75.35(18) . . . . ?
C18 N2 C17 C16 -85.33(17) . . . . ?
C18 C19 C20 C21 1.2(2) . . . . ?
C18 C19 C27 C28 -129.01(17) . . . . ?
C18 C19 C27 C29 107.20(18) . . . . ?
C18 C23 C24 C25 116.23(17) . . . . ?
C18 C23 C24 C26 -120.05(17) . . . . ?
C19 C18 C23 C22 -1.8(2) . . . . ?
C19 C18 C23 C24 176.25(14) . . . . ?
C19 C20 C21 C22 -1.0(2) . . . . ?
C20 C19 C27 C28 52.3(2) . . . . ?
C20 C19 C27 C29 -71.5(2) . . . . ?
C20 C21 C22 C23 -0.8(2) . . . . ?
C21 C22 C23 C18 2.2(2) . . . . ?
C21 C22 C23 C24 -175.97(15) . . . . ?
C22 C23 C24 C25 -65.7(2) . . . . ?
C22 C23 C24 C26 58.0(2) . . . . ?
C23 C18 C19 C20 0.2(2) . . . . ?
C23 C18 C19 C27 -178.49(14) . . . . ?
C27 C19 C20 C21 179.97(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1424297'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_audit_creation_date             2015-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C42 H59.25 N4 O1.5), 2(H4 O2), Cl'
_chemical_formula_sum            'C168 H245 Cl N16 O10'
_chemical_formula_weight         2684.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.733(3)
_cell_length_b                   5.8657(5)
_cell_length_c                   19.4635(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.437(4)
_cell_angle_gamma                90
_cell_volume                     3803.3(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      2.79
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.9520.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11915
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.746
_diffrn_reflns_theta_max         24.746
_diffrn_reflns_theta_min         1.091
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2478
_reflns_number_total             3205
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+2.9746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1171
_refine_special_details          
;
 Refined as a 2-component twin with the twin law:-1 0 -1 0 -1 0 0 0 1 which refined to 0.29786. The crystal consists of a mixture of the diamine (7 parts) to mono-protonated diamine (1 part), as deduced form refining the linked occupanices of Cl and several related water molecules. This refined to approximately 7:1, but to simplify the model the exact proportion was selected and used.
;
_olex2_refinement_description    
;
1. Shared sites
{H2NA, H2NB}
{H4NB, H4NA}
2. Others
 Fixed Sof: H1N(0.5) H2NA(0.5) H2NB(0.0625) H3N(0.5) H4NA(0.5) H4NB(0.0625)
 H1W(0.5) H2W(0.5) O2(0.75) H3W(0.5) H4W(0.5) H5W(0.5) Cl1(0.125)
 Fixed U12: O1(0)
 Fixed U23: O1(0)
 Fixed Uiso: H1N(0.042) H2NA(0.042) H2NB(0.042) H3N(0.043) H4NA(0.043)
 H4NB(0.043) H1(0.025) H3(0.026) H4(0.028) H5(0.027) H6(0.024) H9(0.025)
 H10(0.028) H11(0.03) H12(0.027) H14A(0.028) H14B(0.028) H15A(0.032)
 H15B(0.032) H16A(0.034) H16B(0.034) H17A(0.037) H17B(0.037) H19A(0.05)
 H19B(0.05) H19C(0.05) H20A(0.046) H20B(0.046) H20C(0.046) H21A(0.056)
 H21B(0.056) H21C(0.056) H1W(0.055) H2W(0.055) H3W(0.072) H4W(0.072) H5W(0.072)
 Fixed X: H1(0.3277) H3(0.3419) H4(0.3142) H5(0.28) H6(0.2718) H9(0.2693)
 H10(0.2735) H11(0.3076) H12(0.3377) H14A(0.3942) H14B(0.3948) H15A(0.3944)
 H15B(0.3976) H16A(0.463) H16B(0.4534) H17A(0.5253) H17B(0.5156) H19A(0.5927)
 H19B(0.6261) H19C(0.592) H20A(0.5641) H20B(0.6095) H20C(0.577) H21A(0.5707)
 H21B(0.6055) H21C(0.56) O1(0.5) Cl1(0.5)
 Fixed Y: H1(1.1722) H3(1.0447) H4(0.7829) H5(0.4608) H6(0.3988) H9(0.4109)
 H10(0.4975) H11(0.821) H12(1.069) H14A(1.1218) H14B(1.1046) H15A(0.6965)
 H15B(0.724) H16A(0.5066) H16B(0.4838) H17A(0.678) H17B(0.6757) H19A(0.4092)
 H19B(0.4443) H19C(0.6329) H20A(0.0109) H20B(0.071) H20C(0.0315) H21A(0.6037)
 H21B(0.4205) H21C(0.3594) Cl1(1)
 Fixed Z: H1(0.2623) H3(0.4143) H4(0.4782) H5(0.4216) H6(0.2993) H9(0.1608)
 H10(0.0457) H11(0.0255) H12(0.1202) H14A(0.2539) H14B(0.3362) H15A(0.3259)
 H15B(0.2459) H16A(0.2838) H16B(0.3594) H17A(0.3396) H17B(0.4154) H19A(0.3386)
 H19B(0.4136) H19C(0.3853) H20A(0.4536) H20B(0.4569) H20C(0.3811) H21A(0.4985)
 H21B(0.5289) H21C(0.5248) O1(0.25) Cl1(0.5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
N1 N 0.44883(6) 0.8071(4) 0.32167(13) 0.0277(5) Uani 1 1 d D . . . .
H1N H 0.4598(16) 0.895(9) 0.292(3) 0.042 Uiso 0.5 1 d D U P . .
H2NA H 0.4572(14) 0.891(8) 0.3658(17) 0.042 Uiso 0.5 1 d D U P A 1
H2NB H 0.4572(14) 0.891(8) 0.3658(17) 0.042 Uiso 0.0625 1 d . U P B 2
N2 N 0.52809(6) 0.3625(4) 0.38323(12) 0.0289(5) Uani 1 1 d D . . . .
H3N H 0.5204(16) 0.303(9) 0.3360(15) 0.043 Uiso 0.5 1 d D U P . .
H4NA H 0.5114(13) 0.284(8) 0.407(3) 0.043 Uiso 0.5 1 d D U P C 1
H4NB H 0.5114(13) 0.284(8) 0.407(3) 0.043 Uiso 0.0625 1 d . U P D 2
C1 C 0.33922(7) 1.0147(4) 0.26657(14) 0.0206(5) Uani 1 1 d . . . . .
H1 H 0.3277 1.1722 0.2623 0.025 Uiso 1 1 calc R U . . .
C2 C 0.32334(6) 0.8768(4) 0.31911(13) 0.0187(5) Uani 1 1 d . . . . .
C3 C 0.32781(7) 0.9144(4) 0.39099(13) 0.0219(6) Uani 1 1 d . . . . .
H3 H 0.3419 1.0447 0.4143 0.026 Uiso 1 1 calc R U . . .
C4 C 0.31136(7) 0.7583(4) 0.42879(13) 0.0235(6) Uani 1 1 d . . . . .
H4 H 0.3142 0.7829 0.4782 0.028 Uiso 1 1 calc R U . . .
C5 C 0.29079(7) 0.5664(4) 0.39494(13) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.2800 0.4608 0.4216 0.027 Uiso 1 1 calc R U . . .
C6 C 0.28598(7) 0.5288(4) 0.32251(13) 0.0202(6) Uani 1 1 d . . . . .
H6 H 0.2718 0.3988 0.2993 0.024 Uiso 1 1 calc R U . . .
C7 C 0.30224(6) 0.6839(4) 0.28462(12) 0.0172(5) Uani 1 1 d . . . . .
C8 C 0.30138(6) 0.6906(4) 0.20882(12) 0.0185(5) Uani 1 1 d . . . . .
C9 C 0.28315(7) 0.5433(4) 0.15265(13) 0.0207(6) Uani 1 1 d . . . . .
H9 H 0.2693 0.4109 0.1608 0.025 Uiso 1 1 calc R U . . .
C10 C 0.28578(7) 0.5955(4) 0.08462(13) 0.0236(6) Uani 1 1 d . . . . .
H10 H 0.2735 0.4975 0.0457 0.028 Uiso 1 1 calc R U . . .
C11 C 0.30603(7) 0.7888(4) 0.07249(13) 0.0248(6) Uani 1 1 d . . . . .
H11 H 0.3076 0.8210 0.0255 0.030 Uiso 1 1 calc R U . . .
C12 C 0.32410(7) 0.9362(4) 0.12870(13) 0.0222(6) Uani 1 1 d . . . . .
H12 H 0.3377 1.0690 0.1202 0.027 Uiso 1 1 calc R U . . .
C13 C 0.32185(6) 0.8862(4) 0.19692(12) 0.0179(5) Uani 1 1 d . . . . .
C14 C 0.38549(7) 1.0281(4) 0.28910(15) 0.0233(6) Uani 1 1 d . . . . .
H14A H 0.3942 1.1218 0.2539 0.028 Uiso 1 1 calc R U . . .
H14B H 0.3948 1.1046 0.3362 0.028 Uiso 1 1 calc R U . . .
C15 C 0.40492(7) 0.7949(4) 0.29402(14) 0.0270(6) Uani 1 1 d . . . . .
H15A H 0.3944 0.6965 0.3259 0.032 Uiso 1 1 calc R U . . .
H15B H 0.3976 0.7240 0.2459 0.032 Uiso 1 1 calc R U . . .
C16 C 0.46692(7) 0.5794(4) 0.33121(15) 0.0287(6) Uani 1 1 d . . . . .
H16A H 0.4630 0.5066 0.2838 0.034 Uiso 1 1 calc R U . . .
H16B H 0.4534 0.4838 0.3594 0.034 Uiso 1 1 calc R U . . .
C17 C 0.51141(7) 0.5931(5) 0.36949(15) 0.0306(6) Uani 1 1 d . . . . .
H17A H 0.5253 0.6780 0.3396 0.037 Uiso 1 1 calc R U . . .
H17B H 0.5156 0.6757 0.4154 0.037 Uiso 1 1 calc R U . . .
C18 C 0.57105(7) 0.3464(4) 0.42557(14) 0.0263(6) Uani 1 1 d . . . . .
C19 C 0.59789(8) 0.4692(4) 0.38732(17) 0.0336(7) Uani 1 1 d . . . . .
H19A H 0.5927 0.4092 0.3386 0.050 Uiso 1 1 calc R U . . .
H19B H 0.6261 0.4443 0.4136 0.050 Uiso 1 1 calc R U . . .
H19C H 0.5920 0.6329 0.3853 0.050 Uiso 1 1 calc R U . . .
C20 C 0.58132(8) 0.0921(4) 0.42967(15) 0.0309(6) Uani 1 1 d . . . . .
H20A H 0.5641 0.0109 0.4536 0.046 Uiso 1 1 calc R U . . .
H20B H 0.6095 0.0710 0.4569 0.046 Uiso 1 1 calc R U . . .
H20C H 0.5770 0.0315 0.3811 0.046 Uiso 1 1 calc R U . . .
C21 C 0.57740(9) 0.4410(5) 0.50127(15) 0.0376(7) Uani 1 1 d . . . . .
H21A H 0.5707 0.6037 0.4985 0.056 Uiso 1 1 calc R U . . .
H21B H 0.6055 0.4205 0.5289 0.056 Uiso 1 1 calc R U . . .
H21C H 0.5600 0.3594 0.5248 0.056 Uiso 1 1 calc R U . . .
O1 O 0.5000 1.0831(5) 0.2500 0.0364(7) Uani 1 2 d DS T P . .
H1W H 0.5181(15) 1.121(11) 0.288(2) 0.055 Uiso 0.5 1 d D U P . .
H2W H 0.4847(17) 1.005(10) 0.268(4) 0.055 Uiso 0.5 1 d D U P . .
O2 O 0.47548(9) 1.1043(5) 0.44410(18) 0.0479(8) Uani 0.75 1 d D . P E 1
H3W H 0.470(2) 1.000(10) 0.410(3) 0.072 Uiso 0.5 1 d D U P F 1
H4W H 0.4927(17) 1.198(10) 0.433(4) 0.072 Uiso 0.5 1 d D U P G 1
H5W H 0.4868(17) 1.016(17) 0.480(5) 0.072 Uiso 0.5 1 d D U P H 1
Cl1 Cl 0.5000 1.0000 0.5000 0.0659(16) Uani 0.25 2 d DS . P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1N 0.94(2) . ?
N1 H2NA 0.96(2) . ?
N1 H2NB 0.96(2) . ?
N1 C15 1.468(3) . ?
N1 C16 1.465(3) . ?
N2 H3N 0.95(2) . ?
N2 H4NA 0.95(2) . ?
N2 H4NB 0.95(2) . ?
N2 C17 1.466(3) . ?
N2 C18 1.490(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(3) . ?
C1 C13 1.519(3) . ?
C1 C14 1.544(3) . ?
C2 C3 1.381(3) . ?
C2 C7 1.410(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 C8 1.468(3) . ?
C8 C9 1.397(3) . ?
C8 C13 1.403(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.516(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.528(4) . ?
C18 C20 1.531(4) . ?
C18 C21 1.531(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1 H1W 0.86(2) . ?
O1 H2W 0.85(2) . ?
O2 H3W 0.88(2) . ?
O2 H4W 0.88(2) . ?
O2 H5W 0.87(2) . ?

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
H1N N1 H2NA 102(5) . . ?
H1N N1 H2NB 102(5) . . ?
C15 N1 H1N 111(3) . . ?
C15 N1 H2NA 112(3) . . ?
C15 N1 H2NB 112(3) . . ?
C16 N1 H1N 110(4) . . ?
C16 N1 H2NA 110(3) . . ?
C16 N1 H2NB 110(3) . . ?
C16 N1 C15 111.44(19) . . ?
H3N N2 H4NA 104(5) . . ?
H3N N2 H4NB 104(5) . . ?
C17 N2 H3N 100(3) . . ?
C17 N2 H4NA 106(3) . . ?
C17 N2 H4NB 106(3) . . ?
C17 N2 C18 116.2(2) . . ?
C18 N2 H3N 118(3) . . ?
C18 N2 H4NA 111(3) . . ?
C18 N2 H4NB 111(3) . . ?
C2 C1 H1 109.6 . . ?
C2 C1 C14 112.4(2) . . ?
C13 C1 H1 109.6 . . ?
C13 C1 C2 101.98(18) . . ?
C13 C1 C14 113.4(2) . . ?
C14 C1 H1 109.6 . . ?
C3 C2 C1 129.5(2) . . ?
C3 C2 C7 120.3(2) . . ?
C7 C2 C1 110.1(2) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C8 108.5(2) . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 C8 131.0(2) . . ?
C9 C8 C7 130.2(2) . . ?
C9 C8 C13 121.0(2) . . ?
C13 C8 C7 108.7(2) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.2(2) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.5 . . ?
C8 C13 C1 110.5(2) . . ?
C12 C13 C1 129.5(2) . . ?
C12 C13 C8 120.0(2) . . ?
C1 C14 H14A 109.1 . . ?
C1 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C1 112.40(19) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N1 C15 C14 112.11(19) . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 C17 110.8(2) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N2 C17 C16 109.6(2) . . ?
N2 C17 H17A 109.7 . . ?
N2 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C19 110.8(2) . . ?
N2 C18 C20 105.8(2) . . ?
N2 C18 C21 111.0(2) . . ?
C19 C18 C20 108.6(2) . . ?
C19 C18 C21 110.9(2) . . ?
C21 C18 C20 109.6(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H1W O1 H2W 99(7) . . ?
H3W O2 H4W 105(7) . . ?
H3W O2 H5W 98(10) . . ?
H4W O2 H5W 112(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C16 C17 N2 175.7(2) . . . . ?
C1 C2 C3 C4 -178.0(2) . . . . ?
C1 C2 C7 C6 178.12(19) . . . . ?
C1 C2 C7 C8 -2.7(2) . . . . ?
C1 C14 C15 N1 -174.9(2) . . . . ?
C2 C1 C13 C8 -4.1(2) . . . . ?
C2 C1 C13 C12 176.4(2) . . . . ?
C2 C1 C14 C15 60.0(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C7 C8 C9 -177.7(2) . . . . ?
C2 C7 C8 C13 0.0(3) . . . . ?
C3 C2 C7 C6 -0.5(3) . . . . ?
C3 C2 C7 C8 178.6(2) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C5 C6 C7 C8 -178.9(2) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C6 C7 C8 C13 179.1(2) . . . . ?
C7 C2 C3 C4 0.4(3) . . . . ?
C7 C8 C9 C10 177.5(2) . . . . ?
C7 C8 C13 C1 2.7(3) . . . . ?
C7 C8 C13 C12 -177.7(2) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C8 C13 C1 -179.3(2) . . . . ?
C9 C8 C13 C12 0.2(3) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C1 179.0(2) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C13 C1 C2 C3 -177.4(2) . . . . ?
C13 C1 C2 C7 4.1(2) . . . . ?
C13 C1 C14 C15 -55.1(3) . . . . ?
C13 C8 C9 C10 0.0(3) . . . . ?
C14 C1 C2 C3 60.8(3) . . . . ?
C14 C1 C2 C7 -117.7(2) . . . . ?
C14 C1 C13 C8 117.1(2) . . . . ?
C14 C1 C13 C12 -62.5(3) . . . . ?
C15 N1 C16 C17 -171.9(2) . . . . ?
C16 N1 C15 C14 175.7(2) . . . . ?
C17 N2 C18 C19 -60.3(3) . . . . ?
C17 N2 C18 C20 -177.8(2) . . . . ?
C17 N2 C18 C21 63.4(3) . . . . ?
C18 N2 C17 C16 -175.5(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1424298'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_audit_creation_date             2015-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H35 Li N2, 2.5(C6 D6)'
_chemical_formula_sum            'C44 H35 D15 Li N2'
_chemical_formula_weight         628.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8817(17)
_cell_length_b                   13.807(2)
_cell_length_c                   23.091(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.086(7)
_cell_angle_gamma                90
_cell_volume                     3759.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0631 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8849.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       cut
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.224
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6069
_reflns_number_total             8369
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+0.8780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1074
_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 Ternary CH refined with riding coordinates:
 C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C30(D30), C31(D31), C32(D32), C33(D33), C34(D34),
  C35(D35), C36(D36), C37(D37), C38(D38), C39(D39), C40(D40), C41(D41),
 C42(D42), C43(D43), C44(D44)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Li1 Li 0.23551(18) 0.17731(15) 0.19461(9) 0.0243(5) Uani 1 1 d . . . . .
N1 N 0.31937(9) 0.09871(7) 0.26343(5) 0.0207(2) Uani 1 1 d . . . . .
N2 N 0.08102(8) 0.11289(7) 0.21001(4) 0.0173(2) Uani 1 1 d . . . . .
C1 C 0.32174(10) 0.30389(8) 0.24657(6) 0.0214(3) Uani 1 1 d . . . . .
C2 C 0.36013(10) 0.31362(8) 0.19026(6) 0.0224(3) Uani 1 1 d . . . . .
C3 C 0.46898(11) 0.29660(9) 0.17088(6) 0.0287(3) Uani 1 1 d . . . . .
H3 H 0.5305 0.2737 0.1976 0.034 Uiso 1 1 calc R . . . .
C4 C 0.48381(12) 0.31372(10) 0.11313(7) 0.0336(3) Uani 1 1 d . . . . .
H4 H 0.5560 0.3027 0.1007 0.040 Uiso 1 1 calc R . . . .
C5 C 0.39294(12) 0.34758(10) 0.07193(6) 0.0332(3) Uani 1 1 d . . . . .
H5 H 0.4052 0.3584 0.0326 0.040 Uiso 1 1 calc R . . . .
C6 C 0.28647(12) 0.36493(9) 0.08901(6) 0.0271(3) Uani 1 1 d . . . . .
H6 H 0.2264 0.3878 0.0615 0.033 Uiso 1 1 calc R . . . .
C7 C 0.26804(11) 0.34821(8) 0.14786(6) 0.0221(3) Uani 1 1 d . . . . .
C8 C 0.16967(10) 0.36036(8) 0.17882(5) 0.0204(3) Uani 1 1 d . . . . .
C9 C 0.05683(11) 0.39102(9) 0.16036(6) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.0344 0.4070 0.1206 0.029 Uiso 1 1 calc R . . . .
C10 C -0.02079(11) 0.39754(9) 0.20064(6) 0.0282(3) Uani 1 1 d . . . . .
H10 H -0.0963 0.4180 0.1883 0.034 Uiso 1 1 calc R . . . .
C11 C 0.01286(11) 0.37356(9) 0.26054(6) 0.0269(3) Uani 1 1 d . . . . .
H11 H -0.0410 0.3788 0.2876 0.032 Uiso 1 1 calc R . . . .
C12 C 0.12276(10) 0.34268(8) 0.28032(6) 0.0225(3) Uani 1 1 d . . . . .
H12 H 0.1432 0.3274 0.3204 0.027 Uiso 1 1 calc R . . . .
C13 C 0.20489(10) 0.33411(8) 0.23984(5) 0.0201(3) Uani 1 1 d . . . . .
C14 C 0.38969(11) 0.26187(9) 0.30080(6) 0.0249(3) Uani 1 1 d . . . . .
H14A H 0.3458 0.2694 0.3343 0.030 Uiso 1 1 calc R . . . .
H14B H 0.4611 0.2989 0.3096 0.030 Uiso 1 1 calc R . . . .
C15 C 0.41847(11) 0.15286(9) 0.29376(6) 0.0245(3) Uani 1 1 d . . . . .
H15A H 0.4836 0.1469 0.2710 0.029 Uiso 1 1 calc R . . . .
H15B H 0.4408 0.1240 0.3327 0.029 Uiso 1 1 calc R . . . .
C16 C 0.22274(10) 0.09047(8) 0.29879(5) 0.0207(3) Uani 1 1 d . . . . .
H16A H 0.2042 0.1552 0.3134 0.025 Uiso 1 1 calc R . . . .
H16B H 0.2446 0.0480 0.3329 0.025 Uiso 1 1 calc R . . . .
C17 C 0.11886(10) 0.04844(8) 0.26153(5) 0.0198(3) Uani 1 1 d . . . . .
H17A H 0.1375 -0.0166 0.2474 0.024 Uiso 1 1 calc R . . . .
H17B H 0.0561 0.0413 0.2857 0.024 Uiso 1 1 calc R . . . .
C18 C -0.00114(10) 0.06282(8) 0.16761(5) 0.0179(2) Uani 1 1 d . . . . .
C19 C 0.04117(10) 0.01333(8) 0.12059(5) 0.0193(3) Uani 1 1 d . . . . .
C20 C -0.03625(11) -0.03703(9) 0.08037(5) 0.0231(3) Uani 1 1 d . . . . .
H20 H -0.0092 -0.0714 0.0492 0.028 Uiso 1 1 calc R . . . .
C21 C -0.15257(11) -0.03727(9) 0.08553(6) 0.0263(3) Uani 1 1 d . . . . .
H21 H -0.2039 -0.0707 0.0577 0.032 Uiso 1 1 calc R . . . .
C22 C -0.19267(11) 0.01156(9) 0.13159(6) 0.0250(3) Uani 1 1 d . . . . .
H22 H -0.2717 0.0116 0.1345 0.030 Uiso 1 1 calc R . . . .
C23 C -0.11836(10) 0.06102(8) 0.17399(5) 0.0205(3) Uani 1 1 d . . . . .
C24 C 0.16754(10) 0.02059(9) 0.11238(5) 0.0211(3) Uani 1 1 d . . . . .
H24 H 0.2129 0.0180 0.1518 0.025 Uiso 1 1 calc R . . . .
C25 C 0.19037(11) 0.12013(9) 0.08417(6) 0.0256(3) Uani 1 1 d . . . . .
H25A H 0.1586 0.1196 0.0429 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.2723 0.1315 0.0873 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.1546 0.1718 0.1045 0.038 Uiso 1 1 calc GR . . . .
C26 C 0.20942(11) -0.06106(9) 0.07483(6) 0.0253(3) Uani 1 1 d . . . . .
H26A H 0.1900 -0.1240 0.0905 0.038 Uiso 1 1 calc GR . . . .
H26B H 0.2919 -0.0564 0.0756 0.038 Uiso 1 1 calc GR . . . .
H26C H 0.1730 -0.0547 0.0346 0.038 Uiso 1 1 calc GR . . . .
C27 C -0.16787(11) 0.11116(9) 0.22475(6) 0.0257(3) Uani 1 1 d . . . . .
H27 H -0.1030 0.1343 0.2531 0.031 Uiso 1 1 calc R . . . .
C28 C -0.23834(16) 0.04040(13) 0.25716(7) 0.0510(5) Uani 1 1 d . . . . .
H28A H -0.3050 0.0194 0.2309 0.077 Uiso 1 1 calc GR . . . .
H28B H -0.2629 0.0729 0.2912 0.077 Uiso 1 1 calc GR . . . .
H28C H -0.1920 -0.0161 0.2700 0.077 Uiso 1 1 calc GR . . . .
C29 C -0.23870(14) 0.20021(12) 0.20284(7) 0.0469(4) Uani 1 1 d . . . . .
H29A H -0.1916 0.2447 0.1831 0.070 Uiso 1 1 calc GR . . . .
H29B H -0.2658 0.2332 0.2360 0.070 Uiso 1 1 calc GR . . . .
H29C H -0.3037 0.1794 0.1754 0.070 Uiso 1 1 calc GR . . . .
C30 C 0.88152(13) 0.23842(11) 0.03882(6) 0.0357(3) Uani 1 1 d . . . . .
D30 D 0.9224 0.1949 0.0655 0.043 Uiso 1 1 calc R . . . .
C31 C 0.76326(13) 0.23683(10) 0.03108(6) 0.0327(3) Uani 1 1 d . . . . .
D31 D 0.7238 0.1918 0.0523 0.039 Uiso 1 1 calc R . . . .
C32 C 0.70266(13) 0.30090(11) -0.00760(6) 0.0355(3) Uani 1 1 d . . . . .
D32 D 0.6221 0.2993 -0.0130 0.043 Uiso 1 1 calc R . . . .
C33 C 0.76046(15) 0.36707(11) -0.03828(7) 0.0431(4) Uani 1 1 d . . . . .
D33 D 0.7193 0.4114 -0.0643 0.052 Uiso 1 1 calc R . . . .
C34 C 0.87869(15) 0.36865(12) -0.03112(7) 0.0462(4) Uani 1 1 d . . . . .
D34 D 0.9179 0.4138 -0.0524 0.055 Uiso 1 1 calc R . . . .
C35 C 0.93980(14) 0.30361(12) 0.00751(7) 0.0414(4) Uani 1 1 d . . . . .
D35 D 1.0204 0.3041 0.0123 0.050 Uiso 1 1 calc R . . . .
C36 C 0.58310(15) 0.58190(12) 0.09849(7) 0.0425(4) Uani 1 1 d . . . . .
D36 D 0.5134 0.5485 0.0992 0.051 Uiso 1 1 calc R . . . .
C37 C 0.59343(13) 0.67795(11) 0.11669(6) 0.0381(4) Uani 1 1 d . . . . .
D37 D 0.5306 0.7103 0.1297 0.046 Uiso 1 1 calc R . . . .
C38 C 0.69618(13) 0.72671(11) 0.11578(7) 0.0394(4) Uani 1 1 d . . . . .
D38 D 0.7031 0.7921 0.1285 0.047 Uiso 1 1 calc R . . . .
C39 C 0.78889(14) 0.68009(12) 0.09638(7) 0.0431(4) Uani 1 1 d . . . . .
D39 D 0.8585 0.7136 0.0956 0.052 Uiso 1 1 calc R . . . .
C40 C 0.77847(15) 0.58381(13) 0.07812(7) 0.0480(4) Uani 1 1 d . . . . .
D40 D 0.8411 0.5515 0.0649 0.058 Uiso 1 1 calc R . . . .
C41 C 0.67556(16) 0.53503(12) 0.07926(7) 0.0485(4) Uani 1 1 d . . . . .
D41 D 0.6686 0.4695 0.0668 0.058 Uiso 1 1 calc R . . . .
C42 C 0.49945(12) 0.05042(11) 0.05237(8) 0.0430(4) Uani 1 1 d . . . . .
D42 D 0.4993 0.0846 0.0881 0.052 Uiso 1 1 calc R . . . .
C43 C 0.47162(12) 0.09822(11) -0.00056(8) 0.0422(4) Uani 1 1 d . . . . .
D43 D 0.4521 0.1650 -0.0010 0.051 Uiso 1 1 calc R . . . .
C44 C 0.47234(12) 0.04819(11) -0.05294(8) 0.0424(4) Uani 1 1 d . . . . .
D44 D 0.4537 0.0809 -0.0890 0.051 Uiso 1 1 calc R . . . .
H2 H 0.0467(11) 0.1647(10) 0.2239(6) 0.025(4) Uiso 1 1 d . . . . .
H1 H 0.3425(12) 0.0373(11) 0.2565(6) 0.027(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 N1 2.075(2) . ?
Li1 N2 2.109(2) . ?
Li1 C1 2.289(2) . ?
Li1 C2 2.404(2) . ?
Li1 C7 2.643(2) . ?
Li1 C8 2.658(2) . ?
Li1 C13 2.450(2) . ?
N1 C15 1.4941(16) . ?
N1 C16 1.4930(16) . ?
N1 H1 0.912(14) . ?
N2 C17 1.5091(15) . ?
N2 C18 1.4676(15) . ?
N2 H2 0.902(14) . ?
C1 C2 1.4363(18) . ?
C1 C13 1.4396(17) . ?
C1 C14 1.5190(18) . ?
C2 C3 1.4391(17) . ?
C2 C7 1.4559(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.427(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3914(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.4218(18) . ?
C7 C8 1.4532(17) . ?
C8 C9 1.4203(17) . ?
C8 C13 1.4650(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.3913(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.4303(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3958(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.4372(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5564(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5292(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.4257(16) . ?
C18 C23 1.4187(16) . ?
C19 C20 1.4076(17) . ?
C19 C24 1.5398(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.4017(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.3921(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.4113(17) . ?
C23 C27 1.5392(17) . ?
C24 H24 1.0000 . ?
C24 C25 1.5589(17) . ?
C24 C26 1.5416(17) . ?
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 H27 1.0000 . ?
C27 C28 1.5395(19) . ?
C27 C29 1.540(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 D30 0.9500 . ?
C30 C31 1.395(2) . ?
C30 C35 1.391(2) . ?
C31 D31 0.9500 . ?
C31 C32 1.393(2) . ?
C32 D32 0.9500 . ?
C32 C33 1.389(2) . ?
C33 D33 0.9500 . ?
C33 C34 1.394(2) . ?
C34 D34 0.9500 . ?
C34 C35 1.403(2) . ?
C35 D35 0.9500 . ?
C36 D36 0.9500 . ?
C36 C37 1.392(2) . ?
C36 C41 1.394(2) . ?
C37 D37 0.9500 . ?
C37 C38 1.397(2) . ?
C38 D38 0.9500 . ?
C38 C39 1.396(2) . ?
C39 D39 0.9500 . ?
C39 C40 1.395(2) . ?
C40 D40 0.9500 . ?
C40 C41 1.399(2) . ?
C41 D41 0.9500 . ?
C42 D42 0.9500 . ?
C42 C43 1.392(2) . ?
C42 C44 1.402(2) 3_655 ?
C43 D43 0.9500 . ?
C43 C44 1.394(2) . ?
C44 C42 1.402(2) 3_655 ?
C44 D44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Li1 N2 89.77(9) . . ?
N1 Li1 C1 81.74(8) . . ?
N1 Li1 C2 101.62(9) . . ?
N1 Li1 C7 134.36(10) . . ?
N1 Li1 C8 135.06(10) . . ?
N1 Li1 C13 102.60(10) . . ?
N2 Li1 C1 125.18(11) . . ?
N2 Li1 C2 152.92(11) . . ?
N2 Li1 C7 128.28(10) . . ?
N2 Li1 C8 100.17(9) . . ?
N2 Li1 C13 97.05(9) . . ?
C1 Li1 C2 35.53(5) . . ?
C1 Li1 C7 56.90(6) . . ?
C1 Li1 C8 56.70(6) . . ?
C1 Li1 C13 35.16(5) . . ?
C2 Li1 C7 33.10(5) . . ?
C2 Li1 C8 54.71(6) . . ?
C2 Li1 C13 56.69(6) . . ?
C7 Li1 C8 31.82(4) . . ?
C13 Li1 C7 54.70(6) . . ?
C13 Li1 C8 33.02(5) . . ?
Li1 N1 H1 118.6(9) . . ?
C15 N1 Li1 111.93(9) . . ?
C15 N1 H1 108.1(9) . . ?
C16 N1 Li1 97.45(9) . . ?
C16 N1 C15 113.37(10) . . ?
C16 N1 H1 107.1(9) . . ?
Li1 N2 H2 99.6(9) . . ?
C17 N2 Li1 101.58(9) . . ?
C17 N2 H2 106.9(9) . . ?
C18 N2 Li1 127.40(9) . . ?
C18 N2 C17 110.93(9) . . ?
C18 N2 H2 108.6(9) . . ?
C2 C1 Li1 76.62(9) . . ?
C2 C1 C13 106.55(11) . . ?
C2 C1 C14 125.89(11) . . ?
C13 C1 Li1 78.54(9) . . ?
C13 C1 C14 127.38(11) . . ?
C14 C1 Li1 107.36(9) . . ?
C1 C2 Li1 67.85(8) . . ?
C1 C2 C3 131.62(12) . . ?
C1 C2 C7 110.07(11) . . ?
C3 C2 Li1 117.83(9) . . ?
C3 C2 C7 118.31(12) . . ?
C7 C2 Li1 82.49(9) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.79(13) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.43(12) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.48(13) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.70(13) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 Li1 64.41(8) . . ?
C6 C7 Li1 125.65(9) . . ?
C6 C7 C2 120.30(11) . . ?
C6 C7 C8 132.81(12) . . ?
C8 C7 Li1 74.64(8) . . ?
C8 C7 C2 106.88(11) . . ?
C7 C8 Li1 73.54(8) . . ?
C7 C8 C13 107.03(10) . . ?
C9 C8 Li1 125.14(9) . . ?
C9 C8 C7 132.34(12) . . ?
C9 C8 C13 120.63(11) . . ?
C13 C8 Li1 65.70(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.85(12) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.14(12) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.72(12) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.68(12) . . ?
C13 C12 H12 120.2 . . ?
C1 C13 Li1 66.30(8) . . ?
C1 C13 C8 109.44(10) . . ?
C8 C13 Li1 81.29(8) . . ?
C12 C13 Li1 119.90(9) . . ?
C12 C13 C1 132.60(12) . . ?
C12 C13 C8 117.96(11) . . ?
C1 C14 H14A 109.1 . . ?
C1 C14 H14B 109.1 . . ?
C1 C14 C15 112.62(10) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N1 C15 C14 111.23(10) . . ?
N1 C15 H15A 109.4 . . ?
N1 C15 H15B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N1 C16 H16A 109.6 . . ?
N1 C16 H16B 109.6 . . ?
N1 C16 C17 110.06(10) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
N2 C17 C16 111.17(9) . . ?
N2 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 N2 117.76(10) . . ?
C23 C18 N2 121.31(10) . . ?
C23 C18 C19 120.90(11) . . ?
C18 C19 C24 120.23(10) . . ?
C20 C19 C18 118.43(11) . . ?
C20 C19 C24 121.24(11) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.06(11) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.85(12) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.37(12) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.93(11) . . ?
C22 C23 C18 118.33(11) . . ?
C22 C23 C27 118.73(11) . . ?
C19 C24 H24 108.1 . . ?
C19 C24 C25 109.36(10) . . ?
C19 C24 C26 114.14(10) . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C26 C24 C25 108.96(10) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.8 . . ?
C23 C27 C28 111.51(11) . . ?
C23 C27 C29 110.72(11) . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C29 111.00(13) . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 D30 119.9 . . ?
C35 C30 D30 119.9 . . ?
C35 C30 C31 120.11(14) . . ?
C30 C31 D31 119.8 . . ?
C32 C31 C30 120.34(14) . . ?
C32 C31 D31 119.8 . . ?
C31 C32 D32 120.1 . . ?
C33 C32 C31 119.73(15) . . ?
C33 C32 D32 120.1 . . ?
C32 C33 D33 119.9 . . ?
C32 C33 C34 120.29(14) . . ?
C34 C33 D33 119.9 . . ?
C33 C34 D34 120.0 . . ?
C33 C34 C35 120.00(14) . . ?
C35 C34 D34 120.0 . . ?
C30 C35 C34 119.51(15) . . ?
C30 C35 D35 120.2 . . ?
C34 C35 D35 120.2 . . ?
C37 C36 D36 120.2 . . ?
C37 C36 C41 119.65(15) . . ?
C41 C36 D36 120.2 . . ?
C36 C37 D37 120.0 . . ?
C36 C37 C38 119.96(15) . . ?
C38 C37 D37 120.0 . . ?
C37 C38 D38 119.7 . . ?
C37 C38 C39 120.55(15) . . ?
C39 C38 D38 119.7 . . ?
C38 C39 D39 120.3 . . ?
C40 C39 C38 119.47(15) . . ?
C40 C39 D39 120.3 . . ?
C39 C40 D40 120.1 . . ?
C39 C40 C41 119.87(15) . . ?
C41 C40 D40 120.1 . . ?
C36 C41 C40 120.50(15) . . ?
C36 C41 D41 119.8 . . ?
C40 C41 D41 119.8 . . ?
C43 C42 D42 120.0 . . ?
C43 C42 C44 119.96(16) . 3_655 ?
C44 C42 D42 120.0 3_655 . ?
C42 C43 D43 120.0 . . ?
C42 C43 C44 120.03(14) . . ?
C44 C43 D43 120.0 . . ?
C42 C44 D44 120.0 3_655 . ?
C43 C44 C42 120.01(16) . 3_655 ?
C43 C44 D44 120.0 . . ?

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
Li1 N1 C15 C14 41.06(14) . . . . ?
Li1 N1 C16 C17 53.43(11) . . . . ?
Li1 N2 C17 C16 29.31(12) . . . . ?
Li1 N2 C18 C19 30.60(16) . . . . ?
Li1 N2 C18 C23 -151.29(11) . . . . ?
Li1 C1 C2 C3 -108.21(14) . . . . ?
Li1 C1 C2 C7 72.60(10) . . . . ?
Li1 C1 C13 C8 -70.71(10) . . . . ?
Li1 C1 C13 C12 109.62(14) . . . . ?
Li1 C1 C14 C15 21.82(13) . . . . ?
Li1 C2 C3 C4 97.01(14) . . . . ?
Li1 C2 C7 C6 -117.95(11) . . . . ?
Li1 C2 C7 C8 63.11(9) . . . . ?
Li1 C7 C8 C9 -122.87(14) . . . . ?
Li1 C7 C8 C13 57.36(9) . . . . ?
Li1 C8 C9 C10 81.21(15) . . . . ?
Li1 C8 C13 C1 60.97(9) . . . . ?
Li1 C8 C13 C12 -119.31(11) . . . . ?
N1 C16 C17 N2 -60.93(12) . . . . ?
N2 C18 C19 C20 178.47(10) . . . . ?
N2 C18 C19 C24 -5.22(15) . . . . ?
N2 C18 C23 C22 179.97(11) . . . . ?
N2 C18 C23 C27 0.45(17) . . . . ?
C1 C2 C3 C4 -178.80(12) . . . . ?
C1 C2 C7 Li1 -63.06(9) . . . . ?
C1 C2 C7 C6 178.99(10) . . . . ?
C1 C2 C7 C8 0.05(13) . . . . ?
C1 C14 C15 N1 -41.69(15) . . . . ?
C2 C1 C13 Li1 72.15(9) . . . . ?
C2 C1 C13 C8 1.44(12) . . . . ?
C2 C1 C13 C12 -178.23(12) . . . . ?
C2 C1 C14 C15 -63.99(16) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C2 C7 C8 Li1 -56.53(9) . . . . ?
C2 C7 C8 C9 -179.41(12) . . . . ?
C2 C7 C8 C13 0.83(12) . . . . ?
C3 C2 C7 Li1 117.63(12) . . . . ?
C3 C2 C7 C6 -0.31(16) . . . . ?
C3 C2 C7 C8 -179.26(10) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C7 -0.38(19) . . . . ?
C5 C6 C7 Li1 -78.32(16) . . . . ?
C5 C6 C7 C2 0.35(17) . . . . ?
C5 C6 C7 C8 178.97(12) . . . . ?
C6 C7 C8 Li1 124.71(14) . . . . ?
C6 C7 C8 C9 1.8(2) . . . . ?
C6 C7 C8 C13 -177.93(12) . . . . ?
C7 C2 C3 C4 0.32(17) . . . . ?
C7 C8 C9 C10 -178.85(12) . . . . ?
C7 C8 C13 Li1 -62.39(9) . . . . ?
C7 C8 C13 C1 -1.42(12) . . . . ?
C7 C8 C13 C12 178.30(10) . . . . ?
C8 C9 C10 C11 0.08(18) . . . . ?
C9 C8 C13 Li1 117.81(11) . . . . ?
C9 C8 C13 C1 178.78(10) . . . . ?
C9 C8 C13 C12 -1.50(16) . . . . ?
C9 C10 C11 C12 -0.42(19) . . . . ?
C10 C11 C12 C13 -0.23(18) . . . . ?
C11 C12 C13 Li1 -95.01(14) . . . . ?
C11 C12 C13 C1 -179.20(12) . . . . ?
C11 C12 C13 C8 1.16(16) . . . . ?
C13 C1 C2 Li1 -73.52(9) . . . . ?
C13 C1 C2 C3 178.27(12) . . . . ?
C13 C1 C2 C7 -0.92(13) . . . . ?
C13 C1 C14 C15 110.50(13) . . . . ?
C13 C8 C9 C10 0.89(17) . . . . ?
C14 C1 C2 Li1 101.92(12) . . . . ?
C14 C1 C2 C3 -6.3(2) . . . . ?
C14 C1 C2 C7 174.52(11) . . . . ?
C14 C1 C13 Li1 -103.20(13) . . . . ?
C14 C1 C13 C8 -173.91(11) . . . . ?
C14 C1 C13 C12 6.4(2) . . . . ?
C15 N1 C16 C17 171.26(9) . . . . ?
C16 N1 C15 C14 -67.99(13) . . . . ?
C17 N2 C18 C19 -93.65(12) . . . . ?
C17 N2 C18 C23 84.45(13) . . . . ?
C18 N2 C17 C16 167.23(9) . . . . ?
C18 C19 C20 C21 1.20(17) . . . . ?
C18 C19 C24 C25 -77.58(13) . . . . ?
C18 C19 C24 C26 160.09(11) . . . . ?
C18 C23 C27 C28 -126.28(14) . . . . ?
C18 C23 C27 C29 109.60(14) . . . . ?
C19 C18 C23 C22 -1.98(17) . . . . ?
C19 C18 C23 C27 178.49(11) . . . . ?
C19 C20 C21 C22 -1.08(19) . . . . ?
C20 C19 C24 C25 98.64(13) . . . . ?
C20 C19 C24 C26 -23.70(16) . . . . ?
C20 C21 C22 C23 -0.64(19) . . . . ?
C21 C22 C23 C18 2.13(18) . . . . ?
C21 C22 C23 C27 -178.32(12) . . . . ?
C22 C23 C27 C28 54.19(16) . . . . ?
C22 C23 C27 C29 -69.93(15) . . . . ?
C23 C18 C19 C20 0.35(17) . . . . ?
C23 C18 C19 C24 176.67(11) . . . . ?
C24 C19 C20 C21 -175.08(11) . . . . ?
C30 C31 C32 C33 -0.4(2) . . . . ?
C31 C30 C35 C34 1.0(2) . . . . ?
C31 C32 C33 C34 0.9(2) . . . . ?
C32 C33 C34 C35 -0.4(2) . . . . ?
C33 C34 C35 C30 -0.5(2) . . . . ?
C35 C30 C31 C32 -0.6(2) . . . . ?
C36 C37 C38 C39 0.4(2) . . . . ?
C37 C36 C41 C40 0.0(2) . . . . ?
C37 C38 C39 C40 -0.3(2) . . . . ?
C38 C39 C40 C41 0.1(2) . . . . ?
C39 C40 C41 C36 0.0(2) . . . . ?
C41 C36 C37 C38 -0.2(2) . . . . ?
C42 C43 C44 C42 0.3(2) . . . 3_655 ?
C44 C42 C43 C44 -0.3(2) 3_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1424299'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_audit_creation_date             2015-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H68 N4 Sn2, C4 D8 O'
_chemical_formula_sum            'C62 H68 D8 N4 O Sn2'
_chemical_formula_weight         1138.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7998(4)
_cell_length_b                   17.2527(7)
_cell_length_c                   29.5233(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.884(2)
_cell_angle_gamma                90
_cell_volume                     5435.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.745554
_exptl_absorpt_correction_T_min  0.628161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2008/4 (Bruker,2010) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0770 before and 0.0609 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1154 before and 0.0828 after correction.
 The Ratio of minimum to maximum transmission is 0.84.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 174162 reflections, Rint = 0.0932
 (67779 with I > 3sig(I), Rint = 0.0593)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lump
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13312
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.371
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10603
_reflns_number_total             13312
_reflns_special_details          
;
 _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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         13312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+42.4347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7724(15) 0.2276(15)
2. 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
3.a Ternary CH refined with riding coordinates:
 C1(H1), C24(H24), C27(H27), C30(H30), C53(H53), C56(H56)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C59(D59A,D59B),
 C60(D60A,D60B), C61(D61A,D61B), C62(D62A,D62B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38),
  C39(H39), C40(H40), C41(H41), C49(H49), C50(H50), C51(H51)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sn1 Sn 0.37813(4) 0.24415(2) 0.20849(2) 0.00986(10) Uani 1 1 d . . . . .
Sn2 Sn 0.61836(4) 0.31083(2) 0.28972(2) 0.00972(10) Uani 1 1 d . . . . .
N1 N 0.5047(5) 0.3461(3) 0.22131(18) 0.0100(11) Uani 1 1 d . . . . .
N2 N 0.5164(5) 0.2133(3) 0.16989(18) 0.0113(11) Uani 1 1 d . . . . .
N3 N 0.4900(5) 0.2093(3) 0.27725(18) 0.0097(11) Uani 1 1 d . . . . .
N4 N 0.4829(5) 0.3416(3) 0.32979(19) 0.0127(12) Uani 1 1 d . . . . .
C1 C 0.2991(6) 0.5269(4) 0.1798(2) 0.0137(14) Uani 1 1 d . . . . .
H1 H 0.2479 0.5275 0.2052 0.016 Uiso 1 1 calc R . . . .
C2 C 0.2156(6) 0.5395(4) 0.1341(2) 0.0153(15) Uani 1 1 d . . . . .
C3 C 0.1159(6) 0.4946(4) 0.1131(3) 0.0197(16) Uani 1 1 d . . . . .
H3 H 0.0901 0.4499 0.1280 0.024 Uiso 1 1 calc R . . . .
C4 C 0.0551(8) 0.5158(5) 0.0703(3) 0.0290(19) Uani 1 1 d . . . . .
H4 H -0.0142 0.4862 0.0560 0.035 Uiso 1 1 calc R . . . .
C5 C 0.0942(8) 0.5799(5) 0.0482(3) 0.0304(19) Uani 1 1 d . . . . .
H5 H 0.0519 0.5933 0.0186 0.036 Uiso 1 1 calc R . . . .
C6 C 0.1940(7) 0.6249(5) 0.0684(3) 0.0255(18) Uani 1 1 d . . . . .
H6 H 0.2212 0.6682 0.0527 0.031 Uiso 1 1 calc R . . . .
C7 C 0.2535(6) 0.6053(4) 0.1120(2) 0.0163(15) Uani 1 1 d . . . . .
C8 C 0.3561(6) 0.6424(4) 0.1428(2) 0.0164(15) Uani 1 1 d . . . . .
C9 C 0.4192(7) 0.7121(4) 0.1381(3) 0.0203(16) Uani 1 1 d . . . . .
H9 H 0.4006 0.7421 0.1109 0.024 Uiso 1 1 calc R . . . .
C10 C 0.5094(7) 0.7365(4) 0.1738(3) 0.0224(17) Uani 1 1 d . . . . .
H10 H 0.5529 0.7838 0.1711 0.027 Uiso 1 1 calc R . . . .
C11 C 0.5365(6) 0.6928(5) 0.2134(3) 0.0243(17) Uani 1 1 d . . . . .
H11 H 0.5984 0.7103 0.2376 0.029 Uiso 1 1 calc R . . . .
C12 C 0.4734(7) 0.6228(4) 0.2181(3) 0.0198(16) Uani 1 1 d . . . . .
H12 H 0.4926 0.5929 0.2453 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3830(6) 0.5977(4) 0.1827(2) 0.0138(14) Uani 1 1 d . . . . .
C14 C 0.3664(6) 0.4485(4) 0.1785(2) 0.0140(14) Uani 1 1 d . . . . .
H14A H 0.3022 0.4077 0.1708 0.017 Uiso 1 1 calc R . . . .
H14B H 0.4175 0.4500 0.1535 0.017 Uiso 1 1 calc R . . . .
C15 C 0.4507(6) 0.4254(4) 0.2224(2) 0.0137(14) Uani 1 1 d . . . . .
H15A H 0.5201 0.4632 0.2286 0.016 Uiso 1 1 calc R . . . .
H15B H 0.4019 0.4283 0.2481 0.016 Uiso 1 1 calc R . . . .
C16 C 0.5942(6) 0.3440(4) 0.1874(2) 0.0139(14) Uani 1 1 d . . . . .
H16A H 0.6702 0.3743 0.1992 0.017 Uiso 1 1 calc R . . . .
H16B H 0.5546 0.3675 0.1582 0.017 Uiso 1 1 calc R . . . .
C17 C 0.6302(6) 0.2605(4) 0.1793(2) 0.0144(14) Uani 1 1 d . . . . .
H17A H 0.6768 0.2580 0.1530 0.017 Uiso 1 1 calc R . . . .
H17B H 0.6851 0.2404 0.2068 0.017 Uiso 1 1 calc R . . . .
C18 C 0.4982(6) 0.1658(4) 0.1300(2) 0.0111(13) Uani 1 1 d . . . . .
C19 C 0.3976(6) 0.1805(4) 0.0945(2) 0.0162(15) Uani 1 1 d . . . . .
C20 C 0.3745(7) 0.1290(5) 0.0577(2) 0.0188(16) Uani 1 1 d . . . . .
H20 H 0.3040 0.1374 0.0346 0.023 Uiso 1 1 calc R . . . .
C21 C 0.4518(7) 0.0656(4) 0.0538(2) 0.0206(16) Uani 1 1 d . . . . .
H21 H 0.4345 0.0308 0.0287 0.025 Uiso 1 1 calc R . . . .
C22 C 0.5545(7) 0.0544(4) 0.0875(2) 0.0172(15) Uani 1 1 d . . . . .
H22 H 0.6097 0.0126 0.0844 0.021 Uiso 1 1 calc R . . . .
C23 C 0.5798(6) 0.1024(4) 0.1258(2) 0.0135(14) Uani 1 1 d . . . . .
C24 C 0.3202(7) 0.2556(5) 0.0914(2) 0.0195(15) Uani 1 1 d . . . . .
H24 H 0.3422 0.2833 0.1214 0.023 Uiso 1 1 calc R . . . .
C25 C 0.1781(7) 0.2408(5) 0.0841(3) 0.0293(19) Uani 1 1 d . . . . .
H25A H 0.1528 0.2159 0.0543 0.044 Uiso 1 1 calc GR . . . .
H25B H 0.1337 0.2902 0.0849 0.044 Uiso 1 1 calc GR . . . .
H25C H 0.1573 0.2069 0.1085 0.044 Uiso 1 1 calc GR . . . .
C26 C 0.3558(8) 0.3084(5) 0.0544(3) 0.0290(19) Uani 1 1 d . . . . .
H26A H 0.4456 0.3200 0.0610 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.3078 0.3567 0.0537 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.3370 0.2825 0.0246 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.6944(7) 0.0866(4) 0.1609(2) 0.0189(15) Uani 1 1 d . . . . .
H27 H 0.6876 0.1197 0.1882 0.023 Uiso 1 1 calc R . . . .
C28 C 0.7052(8) 0.0027(4) 0.1775(3) 0.0258(18) Uani 1 1 d . . . . .
H28A H 0.6280 -0.0124 0.1888 0.039 Uiso 1 1 calc GR . . . .
H28B H 0.7764 -0.0022 0.2023 0.039 Uiso 1 1 calc GR . . . .
H28C H 0.7183 -0.0313 0.1520 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.8156(7) 0.1102(5) 0.1431(3) 0.0273(18) Uani 1 1 d . . . . .
H29A H 0.8276 0.0769 0.1172 0.041 Uiso 1 1 calc GR . . . .
H29B H 0.8870 0.1043 0.1677 0.041 Uiso 1 1 calc GR . . . .
H29C H 0.8093 0.1643 0.1330 0.041 Uiso 1 1 calc GR . . . .
C30 C 0.6936(6) 0.0278(4) 0.3177(2) 0.0136(14) Uani 1 1 d . . . . .
H30 H 0.7445 0.0288 0.2921 0.016 Uiso 1 1 calc R . . . .
C31 C 0.6106(6) -0.0447(4) 0.3136(2) 0.0136(14) Uani 1 1 d . . . . .
C32 C 0.5194(7) -0.0679(4) 0.2778(3) 0.0193(15) Uani 1 1 d . . . . .
H32 H 0.4990 -0.0366 0.2513 0.023 Uiso 1 1 calc R . . . .
C33 C 0.4582(6) -0.1383(5) 0.2817(3) 0.0227(17) Uani 1 1 d . . . . .
H33 H 0.3945 -0.1545 0.2578 0.027 Uiso 1 1 calc R . . . .
C34 C 0.4889(7) -0.1842(5) 0.3197(3) 0.0234(17) Uani 1 1 d . . . . .
H34 H 0.4459 -0.2318 0.3215 0.028 Uiso 1 1 calc R . . . .
C35 C 0.5814(6) -0.1628(4) 0.3557(3) 0.0174(15) Uani 1 1 d . . . . .
H35 H 0.6031 -0.1953 0.3817 0.021 Uiso 1 1 calc R . . . .
C36 C 0.6411(6) -0.0919(4) 0.3520(2) 0.0121(13) Uani 1 1 d . . . . .
C37 C 0.7435(6) -0.0560(4) 0.3830(2) 0.0145(14) Uani 1 1 d . . . . .
C38 C 0.8089(7) -0.0799(5) 0.4252(3) 0.0226(16) Uani 1 1 d . . . . .
H38 H 0.7852 -0.1259 0.4394 0.027 Uiso 1 1 calc R . . . .
C39 C 0.9082(8) -0.0358(5) 0.4461(3) 0.0280(19) Uani 1 1 d . . . . .
H39 H 0.9544 -0.0521 0.4746 0.034 Uiso 1 1 calc R . . . .
C40 C 0.9412(7) 0.0327(5) 0.4256(3) 0.0269(18) Uani 1 1 d . . . . .
H40 H 1.0097 0.0625 0.4404 0.032 Uiso 1 1 calc R . . . .
C41 C 0.8763(7) 0.0577(4) 0.3845(3) 0.0199(16) Uani 1 1 d . . . . .
H41 H 0.8983 0.1047 0.3710 0.024 Uiso 1 1 calc R . . . .
C42 C 0.7787(6) 0.0132(4) 0.3630(2) 0.0140(14) Uani 1 1 d . . . . .
C43 C 0.6257(6) 0.1062(4) 0.3200(2) 0.0141(14) Uani 1 1 d . . . . .
H43A H 0.5721 0.1031 0.3443 0.017 Uiso 1 1 calc R . . . .
H43B H 0.6892 0.1469 0.3290 0.017 Uiso 1 1 calc R . . . .
C44 C 0.5445(6) 0.1303(4) 0.2753(2) 0.0156(14) Uani 1 1 d . . . . .
H44A H 0.5959 0.1287 0.2503 0.019 Uiso 1 1 calc R . . . .
H44B H 0.4756 0.0924 0.2678 0.019 Uiso 1 1 calc R . . . .
C45 C 0.4032(6) 0.2126(4) 0.3108(2) 0.0159(15) Uani 1 1 d . . . . .
H45A H 0.4429 0.1884 0.3398 0.019 Uiso 1 1 calc R . . . .
H45B H 0.3266 0.1828 0.2991 0.019 Uiso 1 1 calc R . . . .
C46 C 0.3682(6) 0.2951(4) 0.3198(2) 0.0140(14) Uani 1 1 d . . . . .
H46A H 0.3136 0.3163 0.2926 0.017 Uiso 1 1 calc R . . . .
H46B H 0.3216 0.2969 0.3461 0.017 Uiso 1 1 calc R . . . .
C47 C 0.5008(6) 0.3908(4) 0.3689(2) 0.0118(13) Uani 1 1 d . . . . .
C48 C 0.6029(6) 0.3773(4) 0.4044(2) 0.0152(15) Uani 1 1 d . . . . .
C49 C 0.6226(7) 0.4289(5) 0.4410(2) 0.0196(16) Uani 1 1 d . . . . .
H49 H 0.6920 0.4212 0.4646 0.024 Uiso 1 1 calc R . . . .
C50 C 0.5438(7) 0.4911(4) 0.4440(2) 0.0188(16) Uani 1 1 d . . . . .
H50 H 0.5607 0.5262 0.4690 0.023 Uiso 1 1 calc R . . . .
C51 C 0.4402(7) 0.5024(4) 0.4108(2) 0.0189(16) Uani 1 1 d . . . . .
H51 H 0.3836 0.5435 0.4138 0.023 Uiso 1 1 calc R . . . .
C52 C 0.4184(6) 0.4529(4) 0.3724(2) 0.0140(14) Uani 1 1 d . . . . .
C53 C 0.6822(7) 0.3042(5) 0.4071(2) 0.0179(15) Uani 1 1 d . . . . .
H53 H 0.6716 0.2816 0.3756 0.021 Uiso 1 1 calc R . . . .
C54 C 0.8220(7) 0.3171(5) 0.4221(3) 0.030(2) Uani 1 1 d . . . . .
H54A H 0.8537 0.3525 0.4005 0.045 Uiso 1 1 calc GR . . . .
H54B H 0.8661 0.2674 0.4224 0.045 Uiso 1 1 calc GR . . . .
H54C H 0.8363 0.3398 0.4529 0.045 Uiso 1 1 calc GR . . . .
C55 C 0.6312(8) 0.2447(5) 0.4380(3) 0.0297(19) Uani 1 1 d . . . . .
H55A H 0.6369 0.2656 0.4691 0.045 Uiso 1 1 calc GR . . . .
H55B H 0.6806 0.1969 0.4387 0.045 Uiso 1 1 calc GR . . . .
H55C H 0.5434 0.2333 0.4258 0.045 Uiso 1 1 calc GR . . . .
C56 C 0.3027(7) 0.4686(4) 0.3369(2) 0.0170(15) Uani 1 1 d . . . . .
H56 H 0.3090 0.4350 0.3097 0.020 Uiso 1 1 calc R . . . .
C57 C 0.2947(9) 0.5524(5) 0.3203(3) 0.032(2) Uani 1 1 d . . . . .
H57A H 0.2828 0.5867 0.3458 0.048 Uiso 1 1 calc GR . . . .
H57B H 0.2237 0.5580 0.2955 0.048 Uiso 1 1 calc GR . . . .
H57C H 0.3724 0.5664 0.3090 0.048 Uiso 1 1 calc GR . . . .
C58 C 0.1827(7) 0.4464(5) 0.3548(3) 0.0276(19) Uani 1 1 d . . . . .
H58A H 0.1866 0.3917 0.3638 0.041 Uiso 1 1 calc GR . . . .
H58B H 0.1108 0.4546 0.3306 0.041 Uiso 1 1 calc GR . . . .
H58C H 0.1733 0.4786 0.3814 0.041 Uiso 1 1 calc GR . . . .
O1 O 0.7708(5) 0.2496(3) 0.0286(2) 0.0331(14) Uani 1 1 d . . . . .
C59 C 0.8688(7) 0.2085(5) 0.0129(3) 0.0273(18) Uani 1 1 d . . . . .
D59A D 0.9111 0.1739 0.0373 0.033 Uiso 1 1 calc R . . . .
D59B D 0.9316 0.2449 0.0038 0.033 Uiso 1 1 calc R . . . .
C60 C 0.8089(8) 0.1623(5) -0.0275(3) 0.031(2) Uani 1 1 d . . . . .
D60A D 0.8589 0.1157 -0.0321 0.037 Uiso 1 1 calc R . . . .
D60B D 0.7971 0.1938 -0.0558 0.037 Uiso 1 1 calc R . . . .
C61 C 0.6841(9) 0.1408(5) -0.0131(3) 0.035(2) Uani 1 1 d . . . . .
D61A D 0.6194 0.1310 -0.0401 0.042 Uiso 1 1 calc R . . . .
D61B D 0.6922 0.0944 0.0069 0.042 Uiso 1 1 calc R . . . .
C62 C 0.6535(7) 0.2123(5) 0.0128(3) 0.0293(19) Uani 1 1 d . . . . .
D62A D 0.5975 0.2473 -0.0076 0.035 Uiso 1 1 calc R . . . .
D62B D 0.6113 0.1977 0.0390 0.035 Uiso 1 1 calc R . . . .


_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
Sn1 N1 2.223(5) . ?
Sn1 N2 2.083(5) . ?
Sn1 N3 2.277(5) . ?
Sn2 N1 2.278(5) . ?
Sn2 N3 2.229(5) . ?
Sn2 N4 2.087(6) . ?
N1 C15 1.490(8) . ?
N1 C16 1.495(8) . ?
N2 C17 1.465(8) . ?
N2 C18 1.423(8) . ?
N3 C44 1.490(8) . ?
N3 C45 1.465(8) . ?
N4 C46 1.467(8) . ?
N4 C47 1.423(8) . ?
C1 H1 1.0000 . ?
C1 C2 1.517(10) . ?
C1 C13 1.516(9) . ?
C1 C14 1.539(9) . ?
C2 C3 1.392(10) . ?
C2 C7 1.403(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(10) . ?
C7 C8 1.467(10) . ?
C8 C9 1.399(10) . ?
C8 C13 1.402(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.412(9) . ?
C18 C23 1.421(9) . ?
C19 C20 1.396(10) . ?
C19 C24 1.537(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(10) . ?
C23 C27 1.512(10) . ?
C24 H24 1.0000 . ?
C24 C25 1.538(10) . ?
C24 C26 1.517(11) . ?
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 H27 1.0000 . ?
C27 C28 1.527(10) . ?
C27 C29 1.538(10) . ?
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 H30 1.0000 . ?
C30 C31 1.532(10) . ?
C30 C42 1.524(9) . ?
C30 C43 1.545(9) . ?
C31 C32 1.387(10) . ?
C31 C36 1.395(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(10) . ?
C36 C37 1.459(9) . ?
C37 C38 1.398(10) . ?
C37 C42 1.409(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.399(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.525(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.507(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.418(9) . ?
C47 C52 1.407(9) . ?
C48 C49 1.393(10) . ?
C48 C53 1.519(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.407(10) . ?
C52 C56 1.526(9) . ?
C53 H53 1.0000 . ?
C53 C54 1.523(10) . ?
C53 C55 1.530(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.525(10) . ?
C56 C58 1.522(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O1 C59 1.410(9) . ?
O1 C62 1.434(9) . ?
C59 D59A 0.9900 . ?
C59 D59B 0.9900 . ?
C59 C60 1.496(11) . ?
C60 D60A 0.9900 . ?
C60 D60B 0.9900 . ?
C60 C61 1.521(11) . ?
C61 D61A 0.9900 . ?
C61 D61B 0.9900 . ?
C61 C62 1.515(11) . ?
C62 D62A 0.9900 . ?
C62 D62B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N3 80.17(19) . . ?
N2 Sn1 N1 79.7(2) . . ?
N2 Sn1 N3 95.4(2) . . ?
N3 Sn2 N1 80.04(19) . . ?
N4 Sn2 N1 96.1(2) . . ?
N4 Sn2 N3 79.7(2) . . ?
Sn1 N1 Sn2 100.0(2) . . ?
C15 N1 Sn1 119.8(4) . . ?
C15 N1 Sn2 112.6(4) . . ?
C15 N1 C16 109.4(5) . . ?
C16 N1 Sn1 108.1(4) . . ?
C16 N1 Sn2 105.8(4) . . ?
C17 N2 Sn1 113.9(4) . . ?
C18 N2 Sn1 125.5(4) . . ?
C18 N2 C17 118.8(5) . . ?
Sn2 N3 Sn1 99.8(2) . . ?
C44 N3 Sn1 111.4(4) . . ?
C44 N3 Sn2 119.1(4) . . ?
C45 N3 Sn1 106.6(4) . . ?
C45 N3 Sn2 107.7(4) . . ?
C45 N3 C44 111.1(5) . . ?
C46 N4 Sn2 113.0(4) . . ?
C47 N4 Sn2 126.3(4) . . ?
C47 N4 C46 119.7(5) . . ?
C2 C1 H1 110.1 . . ?
C2 C1 C14 108.8(6) . . ?
C13 C1 H1 110.1 . . ?
C13 C1 C2 101.8(5) . . ?
C13 C1 C14 115.5(5) . . ?
C14 C1 H1 110.1 . . ?
C3 C2 C1 129.1(6) . . ?
C3 C2 C7 120.3(7) . . ?
C7 C2 C1 110.7(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(7) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.7(7) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C8 108.2(6) . . ?
C6 C7 C2 120.1(7) . . ?
C6 C7 C8 131.7(7) . . ?
C9 C8 C7 130.2(7) . . ?
C9 C8 C13 121.0(7) . . ?
C13 C8 C7 108.7(6) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(7) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(7) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C1 110.5(6) . . ?
C12 C13 C1 129.9(6) . . ?
C12 C13 C8 119.6(7) . . ?
C1 C14 H14A 108.3 . . ?
C1 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C1 115.7(6) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
N1 C15 C14 114.1(6) . . ?
N1 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N1 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
N1 C16 C17 109.6(6) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
N2 C17 C16 109.3(5) . . ?
N2 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 N2 120.2(6) . . ?
C19 C18 C23 119.3(6) . . ?
C23 C18 N2 120.5(6) . . ?
C18 C19 C24 123.0(6) . . ?
C20 C19 C18 119.2(7) . . ?
C20 C19 C24 117.5(6) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(7) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(7) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.4(7) . . ?
C23 C22 H22 118.8 . . ?
C18 C23 C27 122.1(6) . . ?
C22 C23 C18 118.8(6) . . ?
C22 C23 C27 119.1(6) . . ?
C19 C24 H24 107.4 . . ?
C19 C24 C25 112.9(7) . . ?
C25 C24 H24 107.4 . . ?
C26 C24 C19 110.6(6) . . ?
C26 C24 H24 107.4 . . ?
C26 C24 C25 110.9(6) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.2 . . ?
C23 C27 C28 113.9(6) . . ?
C23 C27 C29 111.6(6) . . ?
C28 C27 H27 107.2 . . ?
C28 C27 C29 109.5(6) . . ?
C29 C27 H27 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30 109.8 . . ?
C31 C30 C43 116.2(5) . . ?
C42 C30 H30 109.8 . . ?
C42 C30 C31 101.5(5) . . ?
C42 C30 C43 109.3(6) . . ?
C43 C30 H30 109.8 . . ?
C32 C31 C30 129.3(6) . . ?
C32 C31 C36 120.1(7) . . ?
C36 C31 C30 110.6(6) . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(7) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.7(7) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 121.3 . . ?
C34 C35 C36 117.4(7) . . ?
C36 C35 H35 121.3 . . ?
C31 C36 C37 108.8(6) . . ?
C35 C36 C31 121.4(6) . . ?
C35 C36 C37 129.7(6) . . ?
C38 C37 C36 131.5(7) . . ?
C38 C37 C42 119.4(7) . . ?
C42 C37 C36 109.0(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.1(7) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(7) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(7) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.8(7) . . ?
C42 C41 H41 120.6 . . ?
C37 C42 C30 110.0(6) . . ?
C41 C42 C30 128.8(6) . . ?
C41 C42 C37 121.2(6) . . ?
C30 C43 H43A 108.7 . . ?
C30 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 C30 114.4(6) . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
N3 C44 C43 113.2(6) . . ?
N3 C44 H44A 108.9 . . ?
N3 C44 H44B 108.9 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
N3 C45 H45A 109.4 . . ?
N3 C45 H45B 109.4 . . ?
N3 C45 C46 111.1(6) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
N4 C46 C45 109.0(5) . . ?
N4 C46 H46A 109.9 . . ?
N4 C46 H46B 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C48 C47 N4 119.6(6) . . ?
C52 C47 N4 120.5(6) . . ?
C52 C47 C48 119.9(6) . . ?
C47 C48 C53 122.9(6) . . ?
C49 C48 C47 118.5(7) . . ?
C49 C48 C53 118.2(6) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.7(7) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(7) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(7) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 119.5(6) . . ?
C47 C52 C56 123.0(6) . . ?
C51 C52 C56 117.6(6) . . ?
C48 C53 H53 107.0 . . ?
C48 C53 C54 114.8(7) . . ?
C48 C53 C55 109.8(6) . . ?
C54 C53 H53 107.0 . . ?
C54 C53 C55 111.0(6) . . ?
C55 C53 H53 107.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56 107.4 . . ?
C57 C56 C52 112.9(6) . . ?
C57 C56 H56 107.4 . . ?
C58 C56 C52 111.6(6) . . ?
C58 C56 H56 107.4 . . ?
C58 C56 C57 109.9(6) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 O1 C62 109.7(6) . . ?
O1 C59 D59A 110.5 . . ?
O1 C59 D59B 110.5 . . ?
O1 C59 C60 106.0(6) . . ?
D59A C59 D59B 108.7 . . ?
C60 C59 D59A 110.5 . . ?
C60 C59 D59B 110.5 . . ?
C59 C60 D60A 111.5 . . ?
C59 C60 D60B 111.5 . . ?
C59 C60 C61 101.6(7) . . ?
D60A C60 D60B 109.3 . . ?
C61 C60 D60A 111.5 . . ?
C61 C60 D60B 111.5 . . ?
C60 C61 D61A 111.3 . . ?
C60 C61 D61B 111.3 . . ?
D61A C61 D61B 109.2 . . ?
C62 C61 C60 102.3(7) . . ?
C62 C61 D61A 111.3 . . ?
C62 C61 D61B 111.3 . . ?
O1 C62 C61 106.2(6) . . ?
O1 C62 D62A 110.5 . . ?
O1 C62 D62B 110.5 . . ?
C61 C62 D62A 110.5 . . ?
C61 C62 D62B 110.5 . . ?
D62A C62 D62B 108.7 . . ?

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
Sn1 N1 C15 C14 -58.6(7) . . . . ?
Sn1 N1 C16 C17 -37.0(6) . . . . ?
Sn1 N2 C17 C16 -37.6(7) . . . . ?
Sn1 N2 C18 C19 48.5(8) . . . . ?
Sn1 N2 C18 C23 -130.6(5) . . . . ?
Sn1 N3 C44 C43 177.2(4) . . . . ?
Sn1 N3 C45 C46 -69.9(6) . . . . ?
Sn2 N1 C15 C14 -175.7(4) . . . . ?
Sn2 N1 C16 C17 69.3(5) . . . . ?
Sn2 N3 C44 C43 61.8(7) . . . . ?
Sn2 N3 C45 C46 36.5(6) . . . . ?
Sn2 N4 C46 C45 38.2(7) . . . . ?
Sn2 N4 C47 C48 -50.1(8) . . . . ?
Sn2 N4 C47 C52 129.5(6) . . . . ?
N1 C16 C17 N2 49.3(7) . . . . ?
N2 C18 C19 C20 -174.0(6) . . . . ?
N2 C18 C19 C24 12.9(10) . . . . ?
N2 C18 C23 C22 176.1(6) . . . . ?
N2 C18 C23 C27 -5.2(10) . . . . ?
N3 C45 C46 N4 -50.0(7) . . . . ?
N4 C47 C48 C49 176.4(6) . . . . ?
N4 C47 C48 C53 -11.2(10) . . . . ?
N4 C47 C52 C51 -178.1(6) . . . . ?
N4 C47 C52 C56 3.7(10) . . . . ?
C1 C2 C3 C4 -177.8(7) . . . . ?
C1 C2 C7 C6 176.3(7) . . . . ?
C1 C2 C7 C8 -4.1(8) . . . . ?
C1 C14 C15 N1 174.7(5) . . . . ?
C2 C1 C13 C8 -3.2(7) . . . . ?
C2 C1 C13 C12 174.7(7) . . . . ?
C2 C1 C14 C15 -177.8(6) . . . . ?
C2 C3 C4 C5 1.4(12) . . . . ?
C2 C7 C8 C9 -174.8(7) . . . . ?
C2 C7 C8 C13 2.0(8) . . . . ?
C3 C2 C7 C6 -1.8(10) . . . . ?
C3 C2 C7 C8 177.7(6) . . . . ?
C3 C4 C5 C6 -0.8(13) . . . . ?
C4 C5 C6 C7 -1.1(13) . . . . ?
C5 C6 C7 C2 2.4(11) . . . . ?
C5 C6 C7 C8 -177.0(8) . . . . ?
C6 C7 C8 C9 4.6(13) . . . . ?
C6 C7 C8 C13 -178.6(8) . . . . ?
C7 C2 C3 C4 -0.1(11) . . . . ?
C7 C8 C9 C10 176.4(7) . . . . ?
C7 C8 C13 C1 1.0(8) . . . . ?
C7 C8 C13 C12 -177.2(6) . . . . ?
C8 C9 C10 C11 0.0(11) . . . . ?
C9 C8 C13 C1 178.1(6) . . . . ?
C9 C8 C13 C12 -0.1(10) . . . . ?
C9 C10 C11 C12 0.1(11) . . . . ?
C10 C11 C12 C13 -0.2(11) . . . . ?
C11 C12 C13 C1 -177.6(7) . . . . ?
C11 C12 C13 C8 0.2(10) . . . . ?
C13 C1 C2 C3 -177.6(7) . . . . ?
C13 C1 C2 C7 4.5(7) . . . . ?
C13 C1 C14 C15 68.5(8) . . . . ?
C13 C8 C9 C10 0.0(10) . . . . ?
C14 C1 C2 C3 60.0(9) . . . . ?
C14 C1 C2 C7 -117.9(6) . . . . ?
C14 C1 C13 C8 114.4(7) . . . . ?
C14 C1 C13 C12 -67.6(10) . . . . ?
C15 N1 C16 C17 -169.1(5) . . . . ?
C16 N1 C15 C14 67.0(7) . . . . ?
C17 N2 C18 C19 -115.4(7) . . . . ?
C17 N2 C18 C23 65.5(8) . . . . ?
C18 N2 C17 C16 128.1(6) . . . . ?
C18 C19 C20 C21 -3.4(11) . . . . ?
C18 C19 C24 C25 -130.2(7) . . . . ?
C18 C19 C24 C26 104.8(8) . . . . ?
C18 C23 C27 C28 130.5(7) . . . . ?
C18 C23 C27 C29 -104.9(8) . . . . ?
C19 C18 C23 C22 -2.9(10) . . . . ?
C19 C18 C23 C27 175.7(6) . . . . ?
C19 C20 C21 C22 -0.4(11) . . . . ?
C20 C19 C24 C25 56.6(9) . . . . ?
C20 C19 C24 C26 -68.3(8) . . . . ?
C20 C21 C22 C23 2.7(11) . . . . ?
C21 C22 C23 C18 -1.0(10) . . . . ?
C21 C22 C23 C27 -179.7(7) . . . . ?
C22 C23 C27 C28 -50.8(9) . . . . ?
C22 C23 C27 C29 73.7(8) . . . . ?
C23 C18 C19 C20 5.1(10) . . . . ?
C23 C18 C19 C24 -168.0(6) . . . . ?
C24 C19 C20 C21 170.0(7) . . . . ?
C30 C31 C32 C33 178.2(7) . . . . ?
C30 C31 C36 C35 -177.7(6) . . . . ?
C30 C31 C36 C37 -0.6(8) . . . . ?
C30 C43 C44 N3 -174.5(6) . . . . ?
C31 C30 C42 C37 -2.9(7) . . . . ?
C31 C30 C42 C41 177.9(7) . . . . ?
C31 C30 C43 C44 -70.1(8) . . . . ?
C31 C32 C33 C34 -1.1(11) . . . . ?
C31 C36 C37 C38 -179.0(8) . . . . ?
C31 C36 C37 C42 -1.4(8) . . . . ?
C32 C31 C36 C35 -0.2(10) . . . . ?
C32 C31 C36 C37 177.0(6) . . . . ?
C32 C33 C34 C35 0.1(12) . . . . ?
C33 C34 C35 C36 0.9(11) . . . . ?
C34 C35 C36 C31 -0.9(10) . . . . ?
C34 C35 C36 C37 -177.4(7) . . . . ?
C35 C36 C37 C38 -2.2(13) . . . . ?
C35 C36 C37 C42 175.5(7) . . . . ?
C36 C31 C32 C33 1.2(10) . . . . ?
C36 C37 C38 C39 176.2(7) . . . . ?
C36 C37 C42 C30 2.7(8) . . . . ?
C36 C37 C42 C41 -178.0(7) . . . . ?
C37 C38 C39 C40 1.3(13) . . . . ?
C38 C37 C42 C30 -179.2(6) . . . . ?
C38 C37 C42 C41 0.0(11) . . . . ?
C38 C39 C40 C41 -0.1(13) . . . . ?
C39 C40 C41 C42 -1.1(13) . . . . ?
C40 C41 C42 C30 -179.7(7) . . . . ?
C40 C41 C42 C37 1.2(11) . . . . ?
C42 C30 C31 C32 -175.2(7) . . . . ?
C42 C30 C31 C36 2.1(7) . . . . ?
C42 C30 C43 C44 175.8(6) . . . . ?
C42 C37 C38 C39 -1.3(11) . . . . ?
C43 C30 C31 C32 66.3(9) . . . . ?
C43 C30 C31 C36 -116.4(6) . . . . ?
C43 C30 C42 C37 120.4(6) . . . . ?
C43 C30 C42 C41 -58.7(9) . . . . ?
C44 N3 C45 C46 168.6(5) . . . . ?
C45 N3 C44 C43 -64.2(7) . . . . ?
C46 N4 C47 C48 117.7(7) . . . . ?
C46 N4 C47 C52 -62.7(9) . . . . ?
C47 N4 C46 C45 -131.1(6) . . . . ?
C47 C48 C49 C50 1.6(11) . . . . ?
C47 C48 C53 C54 140.2(7) . . . . ?
C47 C48 C53 C55 -94.0(8) . . . . ?
C47 C52 C56 C57 -129.6(7) . . . . ?
C47 C52 C56 C58 106.0(8) . . . . ?
C48 C47 C52 C51 1.6(10) . . . . ?
C48 C47 C52 C56 -176.7(6) . . . . ?
C48 C49 C50 C51 1.7(11) . . . . ?
C49 C48 C53 C54 -47.4(9) . . . . ?
C49 C48 C53 C55 78.4(8) . . . . ?
C49 C50 C51 C52 -3.4(11) . . . . ?
C50 C51 C52 C47 1.8(10) . . . . ?
C50 C51 C52 C56 -179.8(6) . . . . ?
C51 C52 C56 C57 52.1(9) . . . . ?
C51 C52 C56 C58 -72.3(8) . . . . ?
C52 C47 C48 C49 -3.2(10) . . . . ?
C52 C47 C48 C53 169.2(6) . . . . ?
C53 C48 C49 C50 -171.2(7) . . . . ?
O1 C59 C60 C61 -35.5(9) . . . . ?
C59 O1 C62 C61 2.4(9) . . . . ?
C59 C60 C61 C62 35.6(9) . . . . ?
C60 C61 C62 O1 -24.2(9) . . . . ?
C62 O1 C59 C60 21.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7724(15)
2 0.2276(15)
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1424300'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_audit_creation_date             2015-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H66 N4 Sn2, 2(C16 H32 Li O4)'
_chemical_formula_sum            'C90 H130 Li2 N4 O8 Sn2'
_chemical_formula_weight         1647.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   10.0025(4)
_cell_length_b                   26.2852(11)
_cell_length_c                   16.4291(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.9963(16)
_cell_angle_gamma                90
_cell_volume                     4277.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0536 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.9358.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            71212
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7713
_reflns_number_total             9794
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       APEX
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9794
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+3.7434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          
;
SIMU and DELU restraints were used in the modelling of the disorder in the Li(thf)4 cations.
;
_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. Rigid bond restraints
 Li1A, O1A, O2A, O3A, O4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Li1B, O1B, O2B, O3B, O4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43A, C42A, C44A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Li1A \\sim O1A \\sim O2A \\sim O3A \\sim O4A: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
Li1B \\sim O1B \\sim O2B \\sim O3B \\sim O4B: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
C43A \\sim C42A \\sim C44A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Others
 Fixed Sof: O1A(0.5) Li1A(0.5) O2A(0.5) O3A(0.5) O4A(0.5) C30A(0.5) H30A(0.5)
 H30B(0.5) C31A(0.5) H31A(0.5) H31B(0.5) C32A(0.5) H32A(0.5) H32B(0.5)
 C33A(0.5) H33A(0.5) H33B(0.5) C34A(0.5) H34A(0.5) H34B(0.5) C35A(0.5)
 H35A(0.5) H35B(0.5) C36A(0.5) H36A(0.5) H36B(0.5) C37A(0.5) H37A(0.5)
 H37B(0.5) C38A(0.5) H38A(0.5) H38B(0.5) C39A(0.5) H39A(0.5) H39B(0.5)
 C40A(0.5) H40A(0.5) H40B(0.5) C41A(0.5) H41A(0.5) H41B(0.5) C42A(0.5)
 H42A(0.5) H42B(0.5) C43A(0.5) H43A(0.5) H43B(0.5) C44A(0.5) H44A(0.5)
 H44B(0.5) C45A(0.5) H45A(0.5) H45B(0.5) O1B(0.5) Li1B(0.5) O2B(0.5) O3B(0.5)
 O4B(0.5) C30B(0.5) H30C(0.5) H30D(0.5) C31B(0.5) H31C(0.5) H31D(0.5) C32B(0.5)
 H32C(0.5) H32D(0.5) C33B(0.5) H33C(0.5) H33D(0.5) C34B(0.5) H34C(0.5)
 H34D(0.5) C35B(0.5) H35C(0.5) H35D(0.5) C36B(0.5) H36C(0.5) H36D(0.5)
 C37B(0.5) H37C(0.5) H37D(0.5) C38B(0.5) H38C(0.5) H38D(0.5) C39B(0.5)
 H39C(0.5) H39D(0.5) C40B(0.5) H40C(0.5) H40D(0.5) C41B(0.5) H41C(0.5)
 H41D(0.5) C42B(0.5) H42C(0.5) H42D(0.5) C43B(0.5) H43C(0.5) H43D(0.5)
 C44B(0.5) H44C(0.5) H44D(0.5) C45B(0.5) H45C(0.5) H45D(0.5)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C30A(H30A,
 H30B), C31A(H31A,H31B), C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A,H34B),
 C35A(H35A,H35B), C36A(H36A,H36B), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,
 H39B), C40A(H40A,H40B), C41A(H41A,H41B), C42A(H42A,H42B), C43A(H43A,H43B),
 C44A(H44A,H44B), C45A(H45A,H45B), C30B(H30C,H30D), C31B(H31C,H31D), C32B(H32C,
 H32D), C33B(H33C,H33D), C34B(H34C,H34D), C35B(H35C,H35D), C36B(H36C,H36D),
 C37B(H37C,H37D), C38B(H38C,H38D), C39B(H39C,H39D), C40B(H40C,H40D), C41B(H41C,
 H41D), C42B(H42C,H42D), C43B(H43C,H43D), C44B(H44C,H44D), C45B(H45C,H45D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Sn1 Sn 0.51630(2) 0.44946(2) 0.56858(2) 0.01848(5) Uani 1 1 d . . . . .
N1 N 0.35869(17) 0.48790(7) 0.48067(10) 0.0182(4) Uani 1 1 d . . . . .
C1 C 0.1887(2) 0.36893(8) 0.37346(13) 0.0206(5) Uani 1 1 d . . . . .
N2 N 0.42461(19) 0.49342(7) 0.64988(11) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.2794(2) 0.33889(8) 0.33517(14) 0.0234(5) Uani 1 1 d . . . . .
C3 C 0.4219(2) 0.33325(9) 0.35077(17) 0.0315(6) Uani 1 1 d . . . . .
H3 H 0.4736 0.3532 0.3919 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4848(3) 0.29842(10) 0.30560(19) 0.0398(7) Uani 1 1 d . . . . .
H4 H 0.5799 0.2944 0.3166 0.048 Uiso 1 1 calc R . . . .
C5 C 0.4109(3) 0.26907(10) 0.24396(19) 0.0427(7) Uani 1 1 d . . . . .
H5 H 0.4566 0.2457 0.2134 0.051 Uiso 1 1 calc R . . . .
C6 C 0.2725(3) 0.27371(9) 0.22718(16) 0.0330(6) Uani 1 1 d . . . . .
H6 H 0.2233 0.2534 0.1855 0.040 Uiso 1 1 calc R . . . .
C7 C 0.2046(2) 0.30832(8) 0.27152(14) 0.0232(5) Uani 1 1 d . . . . .
C8 C 0.0647(2) 0.31960(8) 0.27127(13) 0.0203(5) Uani 1 1 d . . . . .
C9 C -0.0534(2) 0.30051(9) 0.22641(14) 0.0264(5) Uani 1 1 d . . . . .
H9 H -0.0481 0.2753 0.1855 0.032 Uiso 1 1 calc R . . . .
C10 C -0.1780(2) 0.31807(9) 0.24121(14) 0.0274(5) Uani 1 1 d . . . . .
H10 H -0.2581 0.3046 0.2111 0.033 Uiso 1 1 calc R . . . .
C11 C -0.1863(2) 0.35586(9) 0.30073(14) 0.0245(5) Uani 1 1 d . . . . .
H11 H -0.2724 0.3681 0.3097 0.029 Uiso 1 1 calc R . . . .
C12 C -0.0718(2) 0.37559(8) 0.34641(13) 0.0213(5) Uani 1 1 d . . . . .
H12 H -0.0796 0.4013 0.3862 0.026 Uiso 1 1 calc R . . . .
C13 C 0.0569(2) 0.35771(8) 0.33410(12) 0.0184(4) Uani 1 1 d . . . . .
C14 C 0.2269(2) 0.40566(8) 0.44271(13) 0.0234(5) Uani 1 1 d . . . . .
H14A H 0.2924 0.3891 0.4853 0.028 Uiso 1 1 calc R . . . .
H14B H 0.1455 0.4143 0.4679 0.028 Uiso 1 1 calc R . . . .
C15 C 0.2894(2) 0.45489(8) 0.41433(13) 0.0213(5) Uani 1 1 d . . . . .
H15A H 0.3553 0.4456 0.3771 0.026 Uiso 1 1 calc R . . . .
H15B H 0.2170 0.4750 0.3819 0.026 Uiso 1 1 calc R . . . .
C16 C 0.2608(2) 0.51296(9) 0.52811(13) 0.0232(5) Uani 1 1 d . . . . .
H16A H 0.1898 0.4884 0.5380 0.028 Uiso 1 1 calc R . . . .
H16B H 0.2169 0.5418 0.4961 0.028 Uiso 1 1 calc R . . . .
C17 C 0.3335(2) 0.53226(9) 0.61019(14) 0.0245(5) Uani 1 1 d . . . . .
H17A H 0.3856 0.5632 0.6010 0.029 Uiso 1 1 calc R . . . .
H17B H 0.2662 0.5414 0.6466 0.029 Uiso 1 1 calc R . . . .
C18 C 0.4122(3) 0.47850(9) 0.73226(14) 0.0300(6) Uani 1 1 d . . . . .
C19 C 0.3232(3) 0.43870(9) 0.74725(16) 0.0395(7) Uani 1 1 d . . . . .
C20 C 0.3241(4) 0.42174(11) 0.82776(18) 0.0618(10) Uani 1 1 d . . . . .
H20 H 0.2642 0.3953 0.8384 0.074 Uiso 1 1 calc R . . . .
C21 C 0.4100(5) 0.44244(12) 0.89225(18) 0.0741(13) Uani 1 1 d . . . . .
H21 H 0.4135 0.4288 0.9461 0.089 Uiso 1 1 calc R . . . .
C22 C 0.4908(4) 0.48313(11) 0.87789(16) 0.0616(10) Uani 1 1 d . . . . .
H22 H 0.5469 0.4983 0.9227 0.074 Uiso 1 1 calc R . . . .
C23 C 0.4916(3) 0.50246(10) 0.79881(15) 0.0386(7) Uani 1 1 d . . . . .
C24 C 0.2227(3) 0.41604(10) 0.67897(17) 0.0430(7) Uani 1 1 d . . . . .
H24 H 0.2491 0.4283 0.6258 0.052 Uiso 1 1 calc R . . . .
C25 C 0.2259(5) 0.35839(11) 0.6768(2) 0.0770(13) Uani 1 1 d . . . . .
H25A H 0.3188 0.3468 0.6760 0.116 Uiso 1 1 calc GR . . . .
H25B H 0.1687 0.3463 0.6273 0.116 Uiso 1 1 calc GR . . . .
H25C H 0.1921 0.3448 0.7256 0.116 Uiso 1 1 calc GR . . . .
C26 C 0.0809(4) 0.43589(18) 0.6832(3) 0.1040(18) Uani 1 1 d . . . . .
H26A H 0.0515 0.4250 0.7349 0.156 Uiso 1 1 calc GR . . . .
H26B H 0.0188 0.4223 0.6369 0.156 Uiso 1 1 calc GR . . . .
H26C H 0.0810 0.4731 0.6804 0.156 Uiso 1 1 calc GR . . . .
C27 C 0.5749(3) 0.54926(10) 0.78635(14) 0.0342(6) Uani 1 1 d . . . . .
H27 H 0.5546 0.5589 0.7270 0.041 Uiso 1 1 calc R . . . .
C28 C 0.7256(3) 0.53933(13) 0.80457(18) 0.0536(8) Uani 1 1 d . . . . .
H28A H 0.7502 0.5322 0.8633 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.7750 0.5694 0.7897 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.7489 0.5100 0.7725 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.5353(3) 0.59429(10) 0.83658(16) 0.0390(7) Uani 1 1 d . . . . .
H29A H 0.4379 0.6002 0.8239 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.5840 0.6247 0.8228 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.5586 0.5868 0.8953 0.058 Uiso 1 1 calc GR . . . .
O1A_a O 0.1617(18) 0.7248(4) 0.0004(11) 0.044(2) Uani 0.5 1 d . U P A 1
Li1A_a Li 0.065(3) 0.6646(10) 0.031(2) 0.039(4) Uani 0.5 1 d . U P A 1
O2A_a O 0.0831(8) 0.6015(2) -0.0257(4) 0.0383(15) Uani 0.5 1 d . U P A 1
O3A_a O 0.165(2) 0.6442(5) 0.1353(11) 0.050(3) Uani 0.5 1 d . U P A 1
O4A_a O -0.111(3) 0.6778(14) 0.039(2) 0.034(3) Uani 0.5 1 d . U P A 1
C30A_a C 0.1162(8) 0.7799(6) -0.0030(8) 0.061(3) Uani 0.5 1 d . . P A 1
H30A_a H 0.0379 0.7839 -0.0464 0.073 Uiso 0.5 1 calc R . P A 1
H30B_a H 0.0873 0.7894 0.0502 0.073 Uiso 0.5 1 calc R . P A 1
C31A_a C 0.2284(10) 0.8145(6) -0.0205(8) 0.049(3) Uani 0.5 1 d . . P A 1
H31A_a H 0.2728 0.8308 0.0306 0.058 Uiso 0.5 1 calc R . P A 1
H31B_a H 0.1939 0.8414 -0.0602 0.058 Uiso 0.5 1 calc R . P A 1
C32A_a C 0.3246(8) 0.7798(4) -0.0564(6) 0.080(3) Uani 0.5 1 d . . P A 1
H32A_a H 0.4187 0.7923 -0.0450 0.096 Uiso 0.5 1 calc R . P A 1
H32B_a H 0.2991 0.7757 -0.1165 0.096 Uiso 0.5 1 calc R . P A 1
C33A_a C 0.3064(14) 0.7300(6) -0.0106(11) 0.074(4) Uani 0.5 1 d . . P A 1
H33A_a H 0.3341 0.7008 -0.0424 0.088 Uiso 0.5 1 calc R . P A 1
H33B_a H 0.3635 0.7304 0.0437 0.088 Uiso 0.5 1 calc R . P A 1
C34A_a C 0.1569(16) 0.5916(4) -0.0935(8) 0.125(6) Uani 0.5 1 d . . P A 1
H34A_a H 0.1374 0.6186 -0.1354 0.150 Uiso 0.5 1 calc R . P A 1
H34B_a H 0.2550 0.5920 -0.0737 0.150 Uiso 0.5 1 calc R . P A 1
C35A_a C 0.1203(13) 0.5435(7) -0.1295(10) 0.039(3) Uani 0.5 1 d . . P A 1
H35A_a H 0.1957 0.5280 -0.1539 0.047 Uiso 0.5 1 calc R . P A 1
H35B_a H 0.0399 0.5461 -0.1719 0.047 Uiso 0.5 1 calc R . P A 1
C36A_a C 0.0898(8) 0.5143(2) -0.0546(4) 0.063(2) Uani 0.5 1 d . . P A 1
H36A_a H 0.0218 0.4874 -0.0707 0.075 Uiso 0.5 1 calc R . P A 1
H36B_a H 0.1727 0.4982 -0.0259 0.075 Uiso 0.5 1 calc R . P A 1
C37A_a C 0.0362(6) 0.5529(2) -0.0006(3) 0.0365(12) Uani 0.5 1 d . . P A 1
H37A_a H -0.0637 0.5520 -0.0079 0.044 Uiso 0.5 1 calc R . P A 1
H37B_a H 0.0706 0.5463 0.0579 0.044 Uiso 0.5 1 calc R . P A 1
C38A_a C 0.1719(7) 0.6812(2) 0.2055(3) 0.0491(15) Uani 0.5 1 d . . P A 1
H38A_a H 0.1850 0.7162 0.1861 0.059 Uiso 0.5 1 calc R . P A 1
H38B_a H 0.0871 0.6801 0.2302 0.059 Uiso 0.5 1 calc R . P A 1
C39A_a C 0.2816(9) 0.6666(4) 0.2635(6) 0.061(3) Uani 0.5 1 d . . P A 1
H39A_a H 0.2545 0.6402 0.3010 0.073 Uiso 0.5 1 calc R . P A 1
H39B_a H 0.3191 0.6961 0.2965 0.073 Uiso 0.5 1 calc R . P A 1
C40A_a C 0.3855(8) 0.6452(3) 0.2107(5) 0.052(2) Uani 0.5 1 d . . P A 1
H40A_a H 0.4350 0.6727 0.1866 0.062 Uiso 0.5 1 calc R . P A 1
H40B_a H 0.4507 0.6219 0.2427 0.062 Uiso 0.5 1 calc R . P A 1
C41A_a C 0.2917(7) 0.6172(3) 0.1459(5) 0.064(2) Uani 0.5 1 d . . P A 1
H41A_a H 0.3301 0.6162 0.0936 0.077 Uiso 0.5 1 calc R . P A 1
H41B_a H 0.2783 0.5818 0.1638 0.077 Uiso 0.5 1 calc R . P A 1
C42A_a C -0.217(3) 0.6671(9) -0.0324(14) 0.057(5) Uani 0.5 1 d . U P A 1
H42A_a H -0.2421 0.6307 -0.0347 0.068 Uiso 0.5 1 calc R . P A 1
H42B_a H -0.1865 0.6770 -0.0850 0.068 Uiso 0.5 1 calc R . P A 1
C43A_a C -0.3348(13) 0.7007(5) -0.0134(8) 0.070(4) Uani 0.5 1 d . U P A 1
H43A_a H -0.3868 0.7124 -0.0657 0.084 Uiso 0.5 1 calc R . P A 1
H43B_a H -0.3959 0.6801 0.0159 0.084 Uiso 0.5 1 calc R . P A 1
C44A_a C -0.2971(7) 0.7375(2) 0.0283(4) 0.0372(15) Uani 0.5 1 d . U P A 1
H44A_a H -0.3691 0.7491 0.0595 0.045 Uiso 0.5 1 calc R . P A 1
H44B_a H -0.2739 0.7658 -0.0070 0.045 Uiso 0.5 1 calc R . P A 1
C45A_a C -0.1699(18) 0.7205(8) 0.0884(9) 0.059(5) Uani 0.5 1 d . . P A 1
H45A_a H -0.1052 0.7489 0.1005 0.071 Uiso 0.5 1 calc R . P A 1
H45B_a H -0.1952 0.7073 0.1406 0.071 Uiso 0.5 1 calc R . P A 1
O1B O 0.1436(17) 0.7391(4) -0.0044(10) 0.0356(19) Uani 0.5 1 d . U P A -1
Li1B Li 0.079(3) 0.6752(10) 0.024(2) 0.036(4) Uani 0.5 1 d . U P A -1
O2B O 0.1034(7) 0.6173(2) -0.0458(4) 0.0335(13) Uani 0.5 1 d . U P A -1
O3B O 0.180(2) 0.6576(5) 0.1278(9) 0.034(2) Uani 0.5 1 d . U P A -1
O4B O -0.119(3) 0.6847(14) 0.032(2) 0.041(5) Uani 0.5 1 d . U P A -1
C30B C 0.0594(8) 0.7810(4) -0.0087(6) 0.038(2) Uani 0.5 1 d . . P A -1
H30C H 0.0393 0.7910 0.0464 0.046 Uiso 0.5 1 calc R . P A -1
H30D H -0.0264 0.7745 -0.0452 0.046 Uiso 0.5 1 calc R . P A -1
C31B C 0.1418(10) 0.8204(4) -0.0439(5) 0.064(2) Uani 0.5 1 d . . P A -1
H31C H 0.1189 0.8550 -0.0263 0.077 Uiso 0.5 1 calc R . P A -1
H31D H 0.1286 0.8189 -0.1047 0.077 Uiso 0.5 1 calc R . P A -1
C32B C 0.2848(12) 0.8061(7) -0.0088(10) 0.081(6) Uani 0.5 1 d . . P A -1
H32C H 0.3518 0.8206 -0.0414 0.097 Uiso 0.5 1 calc R . P A -1
H32D H 0.3072 0.8166 0.0494 0.097 Uiso 0.5 1 calc R . P A -1
C33B C 0.2741(12) 0.7491(6) -0.0177(9) 0.063(4) Uani 0.5 1 d . . P A -1
H33C H 0.2891 0.7382 -0.0734 0.076 Uiso 0.5 1 calc R . P A -1
H33D H 0.3402 0.7318 0.0235 0.076 Uiso 0.5 1 calc R . P A -1
C34B C 0.2327(8) 0.5994(3) -0.0522(6) 0.052(2) Uani 0.5 1 d . . P A -1
H34C H 0.2902 0.6005 0.0019 0.062 Uiso 0.5 1 calc R . P A -1
H34D H 0.2753 0.6202 -0.0917 0.062 Uiso 0.5 1 calc R . P A -1
C35B C 0.2141(7) 0.5451(2) -0.0823(5) 0.0513(17) Uani 0.5 1 d . . P A -1
H35C H 0.2037 0.5213 -0.0369 0.062 Uiso 0.5 1 calc R . P A -1
H35D H 0.2898 0.5338 -0.1108 0.062 Uiso 0.5 1 calc R . P A -1
C36B C 0.0826(13) 0.5506(7) -0.1419(10) 0.041(3) Uani 0.5 1 d . . P A -1
H36C H 0.1007 0.5623 -0.1967 0.050 Uiso 0.5 1 calc R . P A -1
H36D H 0.0326 0.5180 -0.1482 0.050 Uiso 0.5 1 calc R . P A -1
C37B C 0.0059(6) 0.58994(19) -0.1012(3) 0.0332(12) Uani 0.5 1 d . . P A -1
H37C H -0.0420 0.6133 -0.1427 0.040 Uiso 0.5 1 calc R . P A -1
H37D H -0.0613 0.5735 -0.0709 0.040 Uiso 0.5 1 calc R . P A -1
C38B C 0.1523(7) 0.6082(3) 0.1619(4) 0.0508(17) Uani 0.5 1 d . . P A -1
H38C H 0.1834 0.5802 0.1286 0.061 Uiso 0.5 1 calc R . P A -1
H38D H 0.0546 0.6038 0.1644 0.061 Uiso 0.5 1 calc R . P A -1
C39B C 0.2305(7) 0.6092(3) 0.2455(4) 0.066(2) Uani 0.5 1 d . . P A -1
H39C H 0.1709 0.6180 0.2867 0.079 Uiso 0.5 1 calc R . P A -1
H39D H 0.2717 0.5756 0.2596 0.079 Uiso 0.5 1 calc R . P A -1
C40B C 0.3319(11) 0.6467(6) 0.2443(7) 0.103(6) Uani 0.5 1 d . . P A -1
H40C H 0.4185 0.6305 0.2362 0.123 Uiso 0.5 1 calc R . P A -1
H40D H 0.3453 0.6655 0.2970 0.123 Uiso 0.5 1 calc R . P A -1
C41B C 0.2871(7) 0.6814(2) 0.1763(4) 0.0510(16) Uani 0.5 1 d . . P A -1
H41C H 0.2577 0.7142 0.1975 0.061 Uiso 0.5 1 calc R . P A -1
H41D H 0.3615 0.6880 0.1438 0.061 Uiso 0.5 1 calc R . P A -1
C42B C -0.224(2) 0.6600(8) -0.0190(13) 0.030(3) Uani 0.5 1 d . . P A -1
H42C H -0.2294 0.6240 -0.0019 0.036 Uiso 0.5 1 calc R . P A -1
H42D H -0.2061 0.6607 -0.0767 0.036 Uiso 0.5 1 calc R . P A -1
C43B C -0.3556(14) 0.6866(4) -0.0121(9) 0.049(3) Uani 0.5 1 d . . P A -1
H43C H -0.4301 0.6623 -0.0081 0.058 Uiso 0.5 1 calc R . P A -1
H43D H -0.3817 0.7106 -0.0580 0.058 Uiso 0.5 1 calc R . P A -1
C44B C -0.3116(8) 0.7138(4) 0.0683(6) 0.081(3) Uani 0.5 1 d . . P A -1
H44C H -0.3384 0.7501 0.0626 0.097 Uiso 0.5 1 calc R . P A -1
H44D H -0.3581 0.6986 0.1118 0.097 Uiso 0.5 1 calc R . P A -1
C45B C -0.1718(13) 0.7107(7) 0.0916(7) 0.032(3) Uani 0.5 1 d . . P A -1
H45C H -0.1322 0.7452 0.0980 0.039 Uiso 0.5 1 calc R . P A -1
H45D H -0.1516 0.6926 0.1448 0.039 Uiso 0.5 1 calc R . P A -1


_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
Sn1 N1 2.2827(18) 3_666 ?
Sn1 N1 2.2269(17) . ?
Sn1 N2 2.0739(18) . ?
N1 Sn1 2.2827(17) 3_666 ?
N1 C15 1.487(3) . ?
N1 C16 1.487(3) . ?
C1 C2 1.415(3) . ?
C1 C13 1.416(3) . ?
C1 C14 1.501(3) . ?
N2 C17 1.461(3) . ?
N2 C18 1.431(3) . ?
C2 C3 1.420(3) . ?
C2 C7 1.443(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(3) . ?
C7 C8 1.430(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.448(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.411(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.537(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.527(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.417(3) . ?
C18 C23 1.408(3) . ?
C19 C20 1.394(4) . ?
C19 C24 1.520(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(4) . ?
C23 C27 1.515(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.516(4) . ?
C24 C26 1.522(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 H27 1.0000 . ?
C27 C28 1.519(4) . ?
C27 C29 1.526(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O1A_a Li1A_a 1.96(2) . ?
O1A_a C30A_a 1.515(16) . ?
O1A_a C33A_a 1.49(2) . ?
O1A_a Li1B 1.62(3) . ?
O1A_a C30B 1.791(15) . ?
O1A_a C33B 1.36(2) . ?
Li1A_a O2A_a 1.92(3) . ?
Li1A_a O3A_a 1.94(4) . ?
Li1A_a O4A_a 1.81(5) . ?
Li1A_a O1B 2.22(3) . ?
Li1A_a O2B 1.85(3) . ?
Li1A_a O3B 1.84(4) . ?
Li1A_a O4B 1.91(4) . ?
Li1A_a C38B 2.66(3) . ?
O2A_a C34A_a 1.443(11) . ?
O2A_a C37A_a 1.440(7) . ?
O2A_a Li1B 2.11(3) . ?
O2A_a O2B 0.584(6) . ?
O2A_a C34B 1.616(11) . ?
O2A_a C37B 1.400(9) . ?
O3A_a C38A_a 1.503(19) . ?
O3A_a C41A_a 1.44(2) . ?
O3A_a Li1B 2.07(4) . ?
O3A_a C38B 1.060(12) . ?
O3A_a C41B 1.633(17) . ?
O4A_a C42A_a 1.49(4) . ?
O4A_a C45A_a 1.55(4) . ?
O4A_a Li1B 1.94(4) . ?
O4A_a C42B 1.45(4) . ?
O4A_a C45B 1.42(4) . ?
C30A_a H30A_a 0.9900 . ?
C30A_a H30B_a 0.9900 . ?
C30A_a C31A_a 1.504(17) . ?
C30A_a O1B 1.107(18) . ?
C30A_a C30B 0.564(9) . ?
C30A_a C31B 1.305(17) . ?
C30A_a C32B 1.837(18) . ?
C30A_a C33B 1.820(14) . ?
C31A_a H31A_a 0.9900 . ?
C31A_a H31B_a 0.9900 . ?
C31A_a C32A_a 1.506(14) . ?
C31A_a C30B 1.939(15) . ?
C31A_a C31B 0.911(11) . ?
C31A_a C32B 0.612(15) . ?
C31A_a C33B 1.78(2) . ?
C32A_a H32A_a 0.9900 . ?
C32A_a H32B_a 0.9900 . ?
C32A_a C33A_a 1.53(2) . ?
C32A_a C32B 1.156(18) . ?
C32A_a C33B 1.182(19) . ?
C33A_a H33A_a 0.9900 . ?
C33A_a H33B_a 0.9900 . ?
C33A_a O1B 1.66(2) . ?
C33A_a C32B 2.01(2) . ?
C33A_a C33B 0.600(17) . ?
C34A_a H34A_a 0.9900 . ?
C34A_a H34B_a 0.9900 . ?
C34A_a C35A_a 1.42(2) . ?
C34A_a O2B 1.214(11) . ?
C34A_a C34B 0.966(16) . ?
C34A_a C35B 1.350(13) . ?
C34A_a C36B 1.48(2) . ?
C34A_a C37B 1.498(15) . ?
C35A_a H35A_a 0.9900 . ?
C35A_a H35B_a 0.9900 . ?
C35A_a C36A_a 1.519(18) . ?
C35A_a C35B 1.131(15) . ?
C35A_a C37B 1.778(17) . ?
C36A_a H36A_a 0.9900 . ?
C36A_a H36B_a 0.9900 . ?
C36A_a C37A_a 1.495(8) . ?
C36A_a C35B 1.603(8) . ?
C36A_a C36B 1.717(17) . ?
C37A_a H37A_a 0.9900 . ?
C37A_a H37B_a 0.9900 . ?
C37A_a C37B 1.905(7) . ?
C38A_a H38A_a 0.9900 . ?
C38A_a H38B_a 0.9900 . ?
C38A_a C39A_a 1.404(11) . ?
C38A_a O3B 1.431(18) . ?
C38A_a C40B 1.873(14) . ?
C38A_a C41B 1.309(9) . ?
C39A_a H39A_a 0.9900 . ?
C39A_a H39B_a 0.9900 . ?
C39A_a C40A_a 1.549(11) . ?
C39A_a C39B 1.606(13) . ?
C39A_a C40B 0.819(17) . ?
C39A_a C41B 1.494(11) . ?
C40A_a H40A_a 0.9900 . ?
C40A_a H40B_a 0.9900 . ?
C40A_a C41A_a 1.510(10) . ?
C40A_a C39B 1.968(10) . ?
C40A_a C40B 0.822(12) . ?
C40A_a C41B 1.428(10) . ?
C41A_a H41A_a 0.9900 . ?
C41A_a H41B_a 0.9900 . ?
C41A_a O3B 1.54(2) . ?
C41A_a C38B 1.474(9) . ?
C41A_a C39B 1.837(10) . ?
C41A_a C40B 1.787(16) . ?
C41A_a C41B 1.763(9) . ?
C42A_a H42A_a 0.9900 . ?
C42A_a H42B_a 0.9900 . ?
C42A_a C43A_a 1.54(3) . ?
C42A_a O4B 1.41(5) . ?
C42A_a C43B 1.56(3) . ?
C43A_a H43A_a 0.9900 . ?
C43A_a H43B_a 0.9900 . ?
C43A_a C44A_a 1.214(14) . ?
C43A_a C42B 1.55(3) . ?
C43A_a C44B 1.374(16) . ?
C44A_a H44A_a 0.9900 . ?
C44A_a H44B_a 0.9900 . ?
C44A_a C45A_a 1.563(18) . ?
C44A_a C43B 1.569(11) . ?
C44A_a C44B 0.930(11) . ?
C44A_a C45B 1.670(14) . ?
C45A_a H45A_a 0.9900 . ?
C45A_a H45B_a 0.9900 . ?
C45A_a O4B 1.47(4) . ?
C45A_a C44B 1.421(19) . ?
O1B Li1B 1.88(2) . ?
O1B C30B 1.383(13) . ?
O1B C33B 1.38(2) . ?
Li1B O2B 1.94(3) . ?
Li1B O3B 1.91(3) . ?
Li1B O4B 2.01(4) . ?
O2B C34B 1.394(11) . ?
O2B C37B 1.431(9) . ?
O3B C38B 1.457(10) . ?
O3B C41B 1.392(17) . ?
O4B C42B 1.41(4) . ?
O4B C45B 1.37(4) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.490(14) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.514(13) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.51(2) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.513(11) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.533(13) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.499(18) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.484(8) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.416(12) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.464(12) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.51(3) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.513(15) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.400(16) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N1 79.40(7) . 3_666 ?
N2 Sn1 N1 98.02(7) . 3_666 ?
N2 Sn1 N1 80.11(7) . . ?
Sn1 N1 Sn1 100.60(7) . 3_666 ?
C15 N1 Sn1 115.22(13) . . ?
C15 N1 Sn1 112.55(12) . 3_666 ?
C15 N1 C16 111.65(17) . . ?
C16 N1 Sn1 108.62(12) . . ?
C16 N1 Sn1 107.42(13) . 3_666 ?
C2 C1 C13 107.12(19) . . ?
C2 C1 C14 125.8(2) . . ?
C13 C1 C14 127.1(2) . . ?
C17 N2 Sn1 113.98(13) . . ?
C18 N2 Sn1 124.11(15) . . ?
C18 N2 C17 118.86(19) . . ?
C1 C2 C3 131.9(2) . . ?
C1 C2 C7 109.46(19) . . ?
C3 C2 C7 118.6(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 119.9(2) . . ?
C6 C7 C8 132.8(2) . . ?
C8 C7 C2 107.18(19) . . ?
C7 C8 C13 106.91(19) . . ?
C9 C8 C7 133.1(2) . . ?
C9 C8 C13 120.0(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C1 C13 C8 109.31(19) . . ?
C12 C13 C1 132.4(2) . . ?
C12 C13 C8 118.23(19) . . ?
C1 C14 H14A 109.1 . . ?
C1 C14 H14B 109.1 . . ?
C1 C14 C15 112.52(18) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N1 C15 C14 115.89(17) . . ?
N1 C15 H15A 108.3 . . ?
N1 C15 H15B 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N1 C16 H16A 109.7 . . ?
N1 C16 H16B 109.7 . . ?
N1 C16 C17 110.05(18) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
N2 C17 C16 110.67(18) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 N2 120.4(2) . . ?
C23 C18 N2 119.9(2) . . ?
C23 C18 C19 119.7(2) . . ?
C18 C19 C24 121.9(2) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 C24 119.4(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 121.3(2) . . ?
C22 C23 C18 119.0(2) . . ?
C22 C23 C27 119.7(2) . . ?
C19 C24 H24 106.9 . . ?
C19 C24 C26 110.9(3) . . ?
C25 C24 C19 113.3(3) . . ?
C25 C24 H24 106.9 . . ?
C25 C24 C26 111.5(3) . . ?
C26 C24 H24 106.9 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.3 . . ?
C23 C27 C28 112.5(2) . . ?
C23 C27 C29 111.6(2) . . ?
C28 C27 H27 107.3 . . ?
C28 C27 C29 110.6(2) . . ?
C29 C27 H27 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30A_a O1A_a Li1A_a 128.7(16) . . ?
C30A_a O1A_a Li1B 128.0(17) . . ?
C30A_a O1A_a C30B 17.2(6) . . ?
C33A_a O1A_a Li1A_a 128.9(13) . . ?
C33A_a O1A_a C30A_a 101.6(12) . . ?
C33A_a O1A_a Li1B 129.8(14) . . ?
C33A_a O1A_a C30B 117.9(11) . . ?
Li1B O1A_a Li1A_a 1(2) . . ?
Li1B O1A_a C30B 112.3(15) . . ?
C30B O1A_a Li1A_a 113.0(14) . . ?
C33B O1A_a Li1A_a 152.7(14) . . ?
C33B O1A_a C30A_a 78.3(9) . . ?
C33B O1A_a C33A_a 23.8(9) . . ?
C33B O1A_a Li1B 153.5(15) . . ?
C33B O1A_a C30B 94.3(8) . . ?
O1A_a Li1A_a O1B 9.0(8) . . ?
O1A_a Li1A_a C38B 122.8(16) . . ?
O2A_a Li1A_a O1A_a 119.4(17) . . ?
O2A_a Li1A_a O3A_a 96.8(15) . . ?
O2A_a Li1A_a O1B 125.0(17) . . ?
O2A_a Li1A_a C38B 82.4(11) . . ?
O3A_a Li1A_a O1A_a 103.8(15) . . ?
O3A_a Li1A_a O1B 108.6(14) . . ?
O3A_a Li1A_a C38B 19.7(5) . . ?
O4A_a Li1A_a O1A_a 112(2) . . ?
O4A_a Li1A_a O2A_a 110.8(19) . . ?
O4A_a Li1A_a O3A_a 112(2) . . ?
O4A_a Li1A_a O1B 103.4(18) . . ?
O4A_a Li1A_a O2B 118(2) . . ?
O4A_a Li1A_a O3B 117(2) . . ?
O4A_a Li1A_a O4B 6(2) . . ?
O4A_a Li1A_a C38B 105.3(17) . . ?
O1B Li1A_a C38B 128.1(15) . . ?
O2B Li1A_a O1A_a 102.3(15) . . ?
O2B Li1A_a O2A_a 17.6(3) . . ?
O2B Li1A_a O3A_a 106.6(18) . . ?
O2B Li1A_a O1B 107.5(15) . . ?
O2B Li1A_a O4B 119(2) . . ?
O2B Li1A_a C38B 95.7(13) . . ?
O3B Li1A_a O1A_a 91.9(14) . . ?
O3B Li1A_a O2A_a 104.1(17) . . ?
O3B Li1A_a O3A_a 12.0(7) . . ?
O3B Li1A_a O1B 96.6(13) . . ?
O3B Li1A_a O2B 111.1(19) . . ?
O3B Li1A_a O4B 120(2) . . ?
O3B Li1A_a C38B 31.6(6) . . ?
O4B Li1A_a O1A_a 107(2) . . ?
O4B Li1A_a O2A_a 113.3(19) . . ?
O4B Li1A_a O3A_a 117(2) . . ?
O4B Li1A_a O1B 97.7(18) . . ?
O4B Li1A_a C38B 110.8(17) . . ?
Li1A_a O2A_a Li1B 8.0(16) . . ?
C34A_a O2A_a Li1A_a 128.5(10) . . ?
C34A_a O2A_a Li1B 120.4(9) . . ?
C34A_a O2A_a C34B 36.3(7) . . ?
C37A_a O2A_a Li1A_a 124.8(9) . . ?
C37A_a O2A_a C34A_a 106.4(6) . . ?
C37A_a O2A_a Li1B 132.8(9) . . ?
C37A_a O2A_a C34B 113.4(6) . . ?
O2B O2A_a Li1A_a 74.0(15) . . ?
O2B O2A_a C34A_a 55.7(13) . . ?
O2B O2A_a C37A_a 160.8(16) . . ?
O2B O2A_a Li1B 66.0(15) . . ?
O2B O2A_a C34B 57.6(13) . . ?
O2B O2A_a C37B 81.1(14) . . ?
C34B O2A_a Li1A_a 108.2(10) . . ?
C34B O2A_a Li1B 101.9(9) . . ?
C37B O2A_a Li1A_a 122.6(12) . . ?
C37B O2A_a C34A_a 63.6(7) . . ?
C37B O2A_a C37A_a 84.3(5) . . ?
C37B O2A_a Li1B 120.4(10) . . ?
C37B O2A_a C34B 99.8(5) . . ?
Li1A_a O3A_a Li1B 8.8(13) . . ?
C38A_a O3A_a Li1A_a 117.5(14) . . ?
C38A_a O3A_a Li1B 113.0(13) . . ?
C38A_a O3A_a C41B 49.1(6) . . ?
C41A_a O3A_a Li1A_a 125.6(17) . . ?
C41A_a O3A_a C38A_a 106.4(12) . . ?
C41A_a O3A_a Li1B 123.5(16) . . ?
C41A_a O3A_a C41B 69.7(9) . . ?
C38B O3A_a Li1A_a 122.3(14) . . ?
C38B O3A_a C38A_a 104.9(13) . . ?
C38B O3A_a C41A_a 70.4(11) . . ?
C38B O3A_a Li1B 130.9(15) . . ?
C38B O3A_a C41B 119.5(14) . . ?
C41B O3A_a Li1A_a 117.6(9) . . ?
C41B O3A_a Li1B 108.9(9) . . ?
Li1A_a O4A_a Li1B 9.4(14) . . ?
C42A_a O4A_a Li1A_a 120(3) . . ?
C42A_a O4A_a C45A_a 105(2) . . ?
C42A_a O4A_a Li1B 120(2) . . ?
C45A_a O4A_a Li1A_a 128(3) . . ?
C45A_a O4A_a Li1B 123(2) . . ?
C42B O4A_a Li1A_a 125(3) . . ?
C42B O4A_a C42A_a 11.8(13) . . ?
C42B O4A_a C45A_a 105(2) . . ?
C42B O4A_a Li1B 127(3) . . ?
C45B O4A_a Li1A_a 131(3) . . ?
C45B O4A_a C42A_a 106(2) . . ?
C45B O4A_a C45A_a 8.9(14) . . ?
C45B O4A_a Li1B 127(3) . . ?
C45B O4A_a C42B 103(2) . . ?
O1A_a C30A_a H30A_a 109.5 . . ?
O1A_a C30A_a H30B_a 109.5 . . ?
O1A_a C30A_a C32B 95.0(10) . . ?
O1A_a C30A_a C33B 47.1(9) . . ?
H30A_a C30A_a H30B_a 108.0 . . ?
C31A_a C30A_a O1A_a 110.9(10) . . ?
C31A_a C30A_a H30A_a 109.5 . . ?
C31A_a C30A_a H30B_a 109.5 . . ?
C31A_a C30A_a C32B 17.8(9) . . ?
C31A_a C30A_a C33B 63.9(8) . . ?
O1B C30A_a O1A_a 4.2(15) . . ?
O1B C30A_a H30A_a 105.2 . . ?
O1B C30A_a H30B_a 111.6 . . ?
O1B C30A_a C31A_a 112.9(12) . . ?
O1B C30A_a C31B 135.4(14) . . ?
O1B C30A_a C32B 97.5(12) . . ?
O1B C30A_a C33B 49.1(11) . . ?
C30B C30A_a O1A_a 110(3) . . ?
C30B C30A_a H30A_a 36.3 . . ?
C30B C30A_a H30B_a 73.9 . . ?
C30B C30A_a C31A_a 134(3) . . ?
C30B C30A_a O1B 107(3) . . ?
C30B C30A_a C31B 98(3) . . ?
C30B C30A_a C32B 152(3) . . ?
C30B C30A_a C33B 151(3) . . ?
C31B C30A_a O1A_a 136.0(12) . . ?
C31B C30A_a H30A_a 74.4 . . ?
C31B C30A_a H30B_a 110.5 . . ?
C31B C30A_a C31A_a 37.0(6) . . ?
C31B C30A_a C32B 54.5(7) . . ?
C31B C30A_a C33B 93.3(9) . . ?
C32B C30A_a H30A_a 124.2 . . ?
C32B C30A_a H30B_a 109.5 . . ?
C33B C30A_a H30A_a 124.5 . . ?
C33B C30A_a H30B_a 126.6 . . ?
C33B C30A_a C32B 48.7(8) . . ?
C30A_a C31A_a H31A_a 111.0 . . ?
C30A_a C31A_a H31B_a 111.0 . . ?
C30A_a C31A_a C32A_a 104.0(11) . . ?
C30A_a C31A_a C30B 12.1(7) . . ?
C30A_a C31A_a C33B 66.8(9) . . ?
H31A_a C31A_a H31B_a 109.0 . . ?
C32A_a C31A_a H31A_a 111.0 . . ?
C32A_a C31A_a H31B_a 111.0 . . ?
C32A_a C31A_a C30B 112.1(9) . . ?
C32A_a C31A_a C33B 41.2(7) . . ?
C30B C31A_a H31A_a 114.0 . . ?
C30B C31A_a H31B_a 99.3 . . ?
C31B C31A_a C30A_a 59.6(9) . . ?
C31B C31A_a H31A_a 125.0 . . ?
C31B C31A_a H31B_a 51.4 . . ?
C31B C31A_a C32A_a 124.0(12) . . ?
C31B C31A_a C30B 47.8(8) . . ?
C31B C31A_a C33B 113.7(12) . . ?
C32B C31A_a C30A_a 114(3) . . ?
C32B C31A_a H31A_a 66.7 . . ?
C32B C31A_a H31B_a 133.3 . . ?
C32B C31A_a C32A_a 45(2) . . ?
C32B C31A_a C30B 126(3) . . ?
C32B C31A_a C31B 167(3) . . ?
C32B C31A_a C33B 55(3) . . ?
C33B C31A_a H31A_a 108.2 . . ?
C33B C31A_a H31B_a 140.5 . . ?
C33B C31A_a C30B 77.5(8) . . ?
C31A_a C32A_a H32A_a 111.5 . . ?
C31A_a C32A_a H32B_a 111.5 . . ?
C31A_a C32A_a C33A_a 101.5(9) . . ?
H32A_a C32A_a H32B_a 109.3 . . ?
C33A_a C32A_a H32A_a 111.5 . . ?
C33A_a C32A_a H32B_a 111.5 . . ?
C32B C32A_a C31A_a 21.9(7) . . ?
C32B C32A_a H32A_a 94.6 . . ?
C32B C32A_a H32B_a 132.4 . . ?
C32B C32A_a C33A_a 96.0(13) . . ?
C32B C32A_a C33B 80.3(12) . . ?
C33B C32A_a C31A_a 81.9(9) . . ?
C33B C32A_a H32A_a 126.3 . . ?
C33B C32A_a H32B_a 113.1 . . ?
C33B C32A_a C33A_a 20.8(7) . . ?
O1A_a C33A_a C32A_a 108.7(8) . . ?
O1A_a C33A_a H33A_a 109.9 . . ?
O1A_a C33A_a H33B_a 109.9 . . ?
O1A_a C33A_a O1B 13.9(7) . . ?
O1A_a C33A_a C32B 88.9(7) . . ?
C32A_a C33A_a H33A_a 109.9 . . ?
C32A_a C33A_a H33B_a 109.9 . . ?
C32A_a C33A_a O1B 95.2(8) . . ?
C32A_a C33A_a C32B 34.8(6) . . ?
H33A_a C33A_a H33B_a 108.3 . . ?
O1B C33A_a H33A_a 119.5 . . ?
O1B C33A_a H33B_a 113.1 . . ?
O1B C33A_a C32B 75.4(7) . . ?
C32B C33A_a H33A_a 144.7 . . ?
C32B C33A_a H33B_a 91.6 . . ?
C33B C33A_a O1A_a 66(3) . . ?
C33B C33A_a C32A_a 44(3) . . ?
C33B C33A_a H33A_a 136.7 . . ?
C33B C33A_a H33B_a 113.3 . . ?
C33B C33A_a O1B 52(3) . . ?
C33B C33A_a C32B 28(3) . . ?
O2A_a C34A_a H34A_a 109.5 . . ?
O2A_a C34A_a H34B_a 109.5 . . ?
O2A_a C34A_a C36B 105.9(10) . . ?
O2A_a C34A_a C37B 56.8(6) . . ?
H34A_a C34A_a H34B_a 108.1 . . ?
C35A_a C34A_a O2A_a 110.6(10) . . ?
C35A_a C34A_a H34A_a 109.5 . . ?
C35A_a C34A_a H34B_a 109.5 . . ?
C35A_a C34A_a C36B 17.5(8) . . ?
C35A_a C34A_a C37B 75.0(9) . . ?
O2B C34A_a O2A_a 23.4(4) . . ?
O2B C34A_a H34A_a 89.3 . . ?
O2B C34A_a H34B_a 106.7 . . ?
O2B C34A_a C35A_a 130.7(12) . . ?
O2B C34A_a C35B 129.2(10) . . ?
O2B C34A_a C36B 121.3(12) . . ?
O2B C34A_a C37B 62.6(7) . . ?
C34B C34A_a O2A_a 81.7(11) . . ?
C34B C34A_a H34A_a 113.3 . . ?
C34B C34A_a H34B_a 28.6 . . ?
C34B C34A_a C35A_a 127.8(17) . . ?
C34B C34A_a O2B 78.6(10) . . ?
C34B C34A_a C35B 79.7(15) . . ?
C34B C34A_a C36B 145.1(17) . . ?
C34B C34A_a C37B 138.4(12) . . ?
C35B C34A_a O2A_a 108.1(8) . . ?
C35B C34A_a H34A_a 141.5 . . ?
C35B C34A_a H34B_a 65.5 . . ?
C35B C34A_a C35A_a 48.1(6) . . ?
C35B C34A_a C36B 65.5(7) . . ?
C35B C34A_a C37B 112.9(8) . . ?
C36B C34A_a H34A_a 96.5 . . ?
C36B C34A_a H34B_a 126.0 . . ?
C36B C34A_a C37B 60.5(8) . . ?
C37B C34A_a H34A_a 82.1 . . ?
C37B C34A_a H34B_a 165.8 . . ?
C34A_a C35A_a H35A_a 111.7 . . ?
C34A_a C35A_a H35B_a 111.7 . . ?
C34A_a C35A_a C36A_a 100.5(12) . . ?
C34A_a C35A_a C37B 54.5(9) . . ?
H35A_a C35A_a H35B_a 109.4 . . ?
C36A_a C35A_a H35A_a 111.7 . . ?
C36A_a C35A_a H35B_a 111.7 . . ?
C36A_a C35A_a C37B 85.8(9) . . ?
C35B C35A_a C34A_a 62.7(11) . . ?
C35B C35A_a H35A_a 71.8 . . ?
C35B C35A_a H35B_a 173.8 . . ?
C35B C35A_a C36A_a 72.8(9) . . ?
C35B C35A_a C37B 107.4(14) . . ?
C37B C35A_a H35A_a 160.6 . . ?
C37B C35A_a H35B_a 69.4 . . ?
C35A_a C36A_a H36A_a 110.7 . . ?
C35A_a C36A_a H36B_a 110.7 . . ?
C35A_a C36A_a C35B 42.4(6) . . ?
C35A_a C36A_a C36B 14.1(8) . . ?
H36A_a C36A_a H36B_a 108.8 . . ?
C37A_a C36A_a C35A_a 105.4(8) . . ?
C37A_a C36A_a H36A_a 110.7 . . ?
C37A_a C36A_a H36B_a 110.7 . . ?
C37A_a C36A_a C35B 100.5(5) . . ?
C37A_a C36A_a C36B 98.1(7) . . ?
C35B C36A_a H36A_a 144.6 . . ?
C35B C36A_a H36B_a 73.7 . . ?
C35B C36A_a C36B 54.9(5) . . ?
C36B C36A_a H36A_a 103.1 . . ?
C36B C36A_a H36B_a 124.8 . . ?
O2A_a C37A_a C36A_a 106.0(5) . . ?
O2A_a C37A_a H37A_a 110.5 . . ?
O2A_a C37A_a H37B_a 110.5 . . ?
O2A_a C37A_a C37B 47.0(4) . . ?
C36A_a C37A_a H37A_a 110.5 . . ?
C36A_a C37A_a H37B_a 110.5 . . ?
C36A_a C37A_a C37B 82.0(4) . . ?
H37A_a C37A_a H37B_a 108.7 . . ?
C37B C37A_a H37A_a 82.7 . . ?
C37B C37A_a H37B_a 157.4 . . ?
O3A_a C38A_a H38A_a 110.3 . . ?
O3A_a C38A_a H38B_a 110.3 . . ?
O3A_a C38A_a C40B 83.8(10) . . ?
H38A_a C38A_a H38B_a 108.6 . . ?
C39A_a C38A_a O3A_a 107.0(9) . . ?
C39A_a C38A_a H38A_a 110.3 . . ?
C39A_a C38A_a H38B_a 110.3 . . ?
C39A_a C38A_a O3B 110.6(9) . . ?
C39A_a C38A_a C40B 23.9(5) . . ?
O3B C38A_a O3A_a 15.7(8) . . ?
O3B C38A_a H38A_a 95.1 . . ?
O3B C38A_a H38B_a 120.7 . . ?
O3B C38A_a C40B 86.7(10) . . ?
C40B C38A_a H38A_a 114.5 . . ?
C40B C38A_a H38B_a 126.0 . . ?
C41B C38A_a O3A_a 70.6(8) . . ?
C41B C38A_a H38A_a 73.4 . . ?
C41B C38A_a H38B_a 177.0 . . ?
C41B C38A_a C39A_a 66.7(5) . . ?
C41B C38A_a O3B 60.9(8) . . ?
C41B C38A_a C40B 51.1(4) . . ?
C38A_a C39A_a H39A_a 111.0 . . ?
C38A_a C39A_a H39B_a 111.0 . . ?
C38A_a C39A_a C40A_a 103.9(7) . . ?
C38A_a C39A_a C39B 86.1(7) . . ?
C38A_a C39A_a C41B 53.6(5) . . ?
H39A_a C39A_a H39B_a 109.0 . . ?
C40A_a C39A_a H39A_a 111.0 . . ?
C40A_a C39A_a H39B_a 111.0 . . ?
C40A_a C39A_a C39B 77.1(6) . . ?
C39B C39A_a H39A_a 49.4 . . ?
C39B C39A_a H39B_a 157.5 . . ?
C40B C39A_a C38A_a 112.1(13) . . ?
C40B C39A_a H39A_a 91.7 . . ?
C40B C39A_a H39B_a 120.4 . . ?
C40B C39A_a C40A_a 19.3(11) . . ?
C40B C39A_a C39B 61.7(13) . . ?
C40B C39A_a C41B 71.9(12) . . ?
C41B C39A_a H39A_a 146.0 . . ?
C41B C39A_a H39B_a 105.0 . . ?
C41B C39A_a C40A_a 55.9(5) . . ?
C41B C39A_a C39B 96.9(6) . . ?
C39A_a C40A_a H40A_a 111.8 . . ?
C39A_a C40A_a H40B_a 111.8 . . ?
C39A_a C40A_a C39B 52.7(5) . . ?
H40A_a C40A_a H40B_a 109.5 . . ?
C41A_a C40A_a C39A_a 99.9(7) . . ?
C41A_a C40A_a H40A_a 111.8 . . ?
C41A_a C40A_a H40B_a 111.8 . . ?
C41A_a C40A_a C39B 62.1(5) . . ?
C39B C40A_a H40A_a 157.8 . . ?
C39B C40A_a H40B_a 92.1 . . ?
C40B C40A_a C39A_a 19.2(14) . . ?
C40B C40A_a H40A_a 130.1 . . ?
C40B C40A_a H40B_a 96.7 . . ?
C40B C40A_a C41A_a 95.5(13) . . ?
C40B C40A_a C39B 38.2(13) . . ?
C40B C40A_a C41B 75.9(12) . . ?
C41B C40A_a C39A_a 60.1(5) . . ?
C41B C40A_a H40A_a 73.2 . . ?
C41B C40A_a H40B_a 171.4 . . ?
C41B C40A_a C41A_a 73.7(5) . . ?
C41B C40A_a C39B 84.7(5) . . ?
O3A_a C41A_a C40A_a 107.1(8) . . ?
O3A_a C41A_a H41A_a 110.3 . . ?
O3A_a C41A_a H41B_a 110.3 . . ?
O3A_a C41A_a O3B 15.2(9) . . ?
O3A_a C41A_a C38B 42.6(6) . . ?
O3A_a C41A_a C39B 76.6(8) . . ?
O3A_a C41A_a C40B 88.8(9) . . ?
O3A_a C41A_a C41B 60.3(6) . . ?
C40A_a C41A_a H41A_a 110.3 . . ?
C40A_a C41A_a H41B_a 110.3 . . ?
C40A_a C41A_a O3B 99.3(7) . . ?
C40A_a C41A_a C39B 71.3(5) . . ?
C40A_a C41A_a C40B 27.2(4) . . ?
C40A_a C41A_a C41B 51.0(4) . . ?
H41A_a C41A_a H41B_a 108.6 . . ?
O3B C41A_a H41A_a 102.1 . . ?
O3B C41A_a H41B_a 125.5 . . ?
O3B C41A_a C39B 85.8(7) . . ?
O3B C41A_a C40B 86.6(8) . . ?
O3B C41A_a C41B 49.2(6) . . ?
C38B C41A_a C40A_a 117.6(6) . . ?
C38B C41A_a H41A_a 129.9 . . ?
C38B C41A_a H41B_a 68.0 . . ?
C38B C41A_a O3B 57.7(6) . . ?
C38B C41A_a C39B 51.9(4) . . ?
C38B C41A_a C40B 90.5(6) . . ?
C38B C41A_a C41B 92.3(5) . . ?
C39B C41A_a H41A_a 171.4 . . ?
C39B C41A_a H41B_a 63.5 . . ?
C40B C41A_a H41A_a 137.0 . . ?
C40B C41A_a H41B_a 99.4 . . ?
C40B C41A_a C39B 46.0(4) . . ?
C41B C41A_a H41A_a 107.4 . . ?
C41B C41A_a H41B_a 143.7 . . ?
C41B C41A_a C39B 80.3(4) . . ?
C41B C41A_a C40B 48.7(5) . . ?
O4A_a C42A_a H42A_a 111.3 . . ?
O4A_a C42A_a H42B_a 111.3 . . ?
O4A_a C42A_a C43A_a 102(2) . . ?
O4A_a C42A_a C43B 109(2) . . ?
H42A_a C42A_a H42B_a 109.2 . . ?
C43A_a C42A_a H42A_a 111.3 . . ?
C43A_a C42A_a H42B_a 111.3 . . ?
C43A_a C42A_a C43B 15.8(7) . . ?
O4B C42A_a O4A_a 8(3) . . ?
O4B C42A_a H42A_a 119.4 . . ?
O4B C42A_a H42B_a 107.5 . . ?
O4B C42A_a C43A_a 98(2) . . ?
O4B C42A_a C43B 106(2) . . ?
C43B C42A_a H42A_a 95.5 . . ?
C43B C42A_a H42B_a 119.4 . . ?
C42A_a C43A_a H43A_a 109.1 . . ?
C42A_a C43A_a H43B_a 109.1 . . ?
C42A_a C43A_a C42B 11.3(12) . . ?
H43A_a C43A_a H43B_a 107.8 . . ?
C44A_a C43A_a C42A_a 112.6(13) . . ?
C44A_a C43A_a H43A_a 109.1 . . ?
C44A_a C43A_a H43B_a 109.1 . . ?
C44A_a C43A_a C42B 114.5(13) . . ?
C44A_a C43A_a C44B 41.6(6) . . ?
C42B C43A_a H43A_a 117.1 . . ?
C42B C43A_a H43B_a 98.3 . . ?
C44B C43A_a C42A_a 108.2(12) . . ?
C44B C43A_a H43A_a 140.1 . . ?
C44B C43A_a H43B_a 72.3 . . ?
C44B C43A_a C42B 101.9(12) . . ?
C43A_a C44A_a H44A_a 110.3 . . ?
C43A_a C44A_a H44B_a 110.3 . . ?
C43A_a C44A_a C45A_a 106.9(10) . . ?
C43A_a C44A_a C43B 9.8(11) . . ?
C43A_a C44A_a C45B 99.4(9) . . ?
H44A_a C44A_a H44B_a 108.6 . . ?
C45A_a C44A_a H44A_a 110.3 . . ?
C45A_a C44A_a H44B_a 110.3 . . ?
C45A_a C44A_a C43B 104.3(10) . . ?
C45A_a C44A_a C45B 8.6(13) . . ?
C43B C44A_a H44A_a 103.1 . . ?
C43B C44A_a H44B_a 119.8 . . ?
C43B C44A_a C45B 96.2(9) . . ?
C44B C44A_a C43A_a 78.5(10) . . ?
C44B C44A_a H44A_a 69.1 . . ?
C44B C44A_a H44B_a 170.9 . . ?
C44B C44A_a C45A_a 63.7(10) . . ?
C44B C44A_a C43B 69.1(9) . . ?
C44B C44A_a C45B 57.0(10) . . ?
C45B C44A_a H44A_a 110.1 . . ?
C45B C44A_a H44B_a 117.7 . . ?
O4A_a C45A_a C44A_a 102.2(15) . . ?
O4A_a C45A_a H45A_a 111.3 . . ?
O4A_a C45A_a H45B_a 111.3 . . ?
C44A_a C45A_a H45A_a 111.3 . . ?
C44A_a C45A_a H45B_a 111.3 . . ?
H45A_a C45A_a H45B_a 109.2 . . ?
O4B C45A_a O4A_a 8(3) . . ?
O4B C45A_a C44A_a 96.2(15) . . ?
O4B C45A_a H45A_a 109.6 . . ?
O4B C45A_a H45B_a 118.5 . . ?
C44B C45A_a O4A_a 103.3(17) . . ?
C44B C45A_a C44A_a 35.9(6) . . ?
C44B C45A_a H45A_a 138.0 . . ?
C44B C45A_a H45B_a 77.9 . . ?
C44B C45A_a O4B 101.5(17) . . ?
C30A_a O1B Li1A_a 138.7(16) . . ?
C30A_a O1B C33A_a 112.8(13) . . ?
C30A_a O1B Li1B 139.7(17) . . ?
C30A_a O1B C30B 22.9(7) . . ?
C30A_a O1B C33B 93.5(12) . . ?
C33A_a O1B Li1A_a 105.9(12) . . ?
C33A_a O1B Li1B 105.1(12) . . ?
Li1B O1B Li1A_a 1(2) . . ?
C30B O1B Li1A_a 118.8(15) . . ?
C30B O1B C33A_a 134.9(12) . . ?
C30B O1B Li1B 119.7(15) . . ?
C33B O1B Li1A_a 126.1(12) . . ?
C33B O1B C33A_a 20.1(11) . . ?
C33B O1B Li1B 125.2(13) . . ?
C33B O1B C30B 115.0(12) . . ?
O1A_a Li1B O2A_a 127(2) . . ?
O1A_a Li1B O3A_a 111.4(19) . . ?
O1A_a Li1B O4A_a 123(2) . . ?
O1A_a Li1B O1B 10.8(8) . . ?
O1A_a Li1B O2B 112.1(19) . . ?
O1A_a Li1B O3B 100.7(18) . . ?
O1A_a Li1B O4B 117.0(19) . . ?
O3A_a Li1B O2A_a 87.3(11) . . ?
O4A_a Li1B O2A_a 98.8(16) . . ?
O4A_a Li1B O3A_a 101.6(17) . . ?
O4A_a Li1B O2B 107.7(18) . . ?
O4A_a Li1B O4B 6(2) . . ?
O1B Li1B O2A_a 134.2(18) . . ?
O1B Li1B O3A_a 117.1(17) . . ?
O1B Li1B O4A_a 111.9(19) . . ?
O1B Li1B O2B 118.3(17) . . ?
O1B Li1B O3B 106.3(15) . . ?
O1B Li1B O4B 106.2(18) . . ?
O2B Li1B O2A_a 15.9(3) . . ?
O2B Li1B O3A_a 98.2(13) . . ?
O2B Li1B O4B 109.8(18) . . ?
O3B Li1B O2A_a 95.1(12) . . ?
O3B Li1B O3A_a 10.7(7) . . ?
O3B Li1B O4A_a 108(2) . . ?
O3B Li1B O2B 104.1(14) . . ?
O3B Li1B O4B 112(2) . . ?
O4B Li1B O2A_a 102.1(16) . . ?
O4B Li1B O3A_a 106.7(18) . . ?
Li1A_a O2B Li1B 9.7(14) . . ?
O2A_a O2B Li1A_a 88.4(15) . . ?
O2A_a O2B C34A_a 100.9(15) . . ?
O2A_a O2B Li1B 98.0(16) . . ?
O2A_a O2B C34B 101.7(15) . . ?
O2A_a O2B C37B 75.1(14) . . ?
C34A_a O2B Li1A_a 165.1(12) . . ?
C34A_a O2B Li1B 157.0(10) . . ?
C34A_a O2B C34B 42.8(8) . . ?
C34A_a O2B C37B 68.4(8) . . ?
C34B O2B Li1A_a 124.1(12) . . ?
C34B O2B Li1B 120.2(11) . . ?
C34B O2B C37B 109.8(6) . . ?
C37B O2B Li1A_a 125.8(11) . . ?
C37B O2B Li1B 129.7(11) . . ?
Li1A_a O3B Li1B 10.0(13) . . ?
C38A_a O3B Li1A_a 128.6(17) . . ?
C38A_a O3B C41A_a 104.8(10) . . ?
C38A_a O3B Li1B 127.0(16) . . ?
C38A_a O3B C38B 90.4(9) . . ?
C41A_a O3B Li1A_a 125.8(15) . . ?
C41A_a O3B Li1B 128.1(15) . . ?
C38B O3B Li1A_a 107.0(11) . . ?
C38B O3B C41A_a 58.8(7) . . ?
C38B O3B Li1B 116.9(12) . . ?
C41B O3B Li1A_a 142.1(10) . . ?
C41B O3B C38A_a 55.3(7) . . ?
C41B O3B C41A_a 73.6(10) . . ?
C41B O3B Li1B 132.1(9) . . ?
C41B O3B C38B 110.7(11) . . ?
Li1A_a O4B Li1B 9.4(13) . . ?
C42A_a O4B Li1A_a 118(3) . . ?
C42A_a O4B C45A_a 114(2) . . ?
C42A_a O4B Li1B 120(3) . . ?
C45A_a O4B Li1A_a 127(3) . . ?
C45A_a O4B Li1B 123(2) . . ?
C42B O4B Li1A_a 121(3) . . ?
C42B O4B C42A_a 12.4(13) . . ?
C42B O4B C45A_a 112(2) . . ?
C42B O4B Li1B 125(3) . . ?
C45B O4B Li1A_a 128(3) . . ?
C45B O4B C42A_a 114(2) . . ?
C45B O4B C45A_a 10.0(15) . . ?
C45B O4B Li1B 126(3) . . ?
C45B O4B C42B 109(2) . . ?
O1A_a C30B C31A_a 83.5(8) . . ?
O1A_a C30B H30C 109.2 . . ?
O1A_a C30B H30D 110.2 . . ?
C30A_a C30B O1A_a 52(3) . . ?
C30A_a C30B C31A_a 34(2) . . ?
C30A_a C30B O1B 50(2) . . ?
C30A_a C30B H30C 100.9 . . ?
C30A_a C30B H30D 149.4 . . ?
C30A_a C30B C31B 60(3) . . ?
C31A_a C30B H30C 105.1 . . ?
C31A_a C30B H30D 135.4 . . ?
O1B C30B O1A_a 3.4(13) . . ?
O1B C30B C31A_a 80.4(9) . . ?
O1B C30B H30C 111.4 . . ?
O1B C30B H30D 111.4 . . ?
O1B C30B C31B 102.0(10) . . ?
H30C C30B H30D 109.2 . . ?
C31B C30B O1A_a 105.4(9) . . ?
C31B C30B C31A_a 26.9(5) . . ?
C31B C30B H30C 111.4 . . ?
C31B C30B H30D 111.4 . . ?
C30A_a C31B C30B 22.1(5) . . ?
C30A_a C31B H31C 121.9 . . ?
C30A_a C31B H31D 118.7 . . ?
C30A_a C31B C32B 81.0(11) . . ?
C31A_a C31B C30A_a 83.4(12) . . ?
C31A_a C31B C30B 105.2(12) . . ?
C31A_a C31B H31C 106.1 . . ?
C31A_a C31B H31D 113.9 . . ?
C31A_a C31B C32B 5.1(14) . . ?
C30B C31B H31C 111.2 . . ?
C30B C31B H31D 111.2 . . ?
C30B C31B C32B 103.0(11) . . ?
H31C C31B H31D 109.1 . . ?
C32B C31B H31C 111.2 . . ?
C32B C31B H31D 111.2 . . ?
C30A_a C32B C33A_a 74.2(9) . . ?
C30A_a C32B H32C 150.2 . . ?
C30A_a C32B H32D 98.0 . . ?
C31A_a C32B C30A_a 49(3) . . ?
C31A_a C32B C32A_a 113(3) . . ?
C31A_a C32B C33A_a 117(3) . . ?
C31A_a C32B C31B 8(2) . . ?
C31A_a C32B H32C 110.9 . . ?
C31A_a C32B H32D 106.1 . . ?
C31A_a C32B C33B 106(3) . . ?
C32A_a C32B C30A_a 102.4(12) . . ?
C32A_a C32B C33A_a 49.2(10) . . ?
C32A_a C32B C31B 106.7(12) . . ?
C32A_a C32B H32C 62.8 . . ?
C32A_a C32B H32D 140.1 . . ?
C32A_a C32B C33B 50.6(10) . . ?
C33A_a C32B H32C 107.0 . . ?
C33A_a C32B H32D 106.2 . . ?
C31B C32B C30A_a 44.5(7) . . ?
C31B C32B C33A_a 109.8(10) . . ?
C31B C32B H32C 111.9 . . ?
C31B C32B H32D 111.9 . . ?
H32C C32B H32D 109.6 . . ?
C33B C32B C30A_a 65.0(10) . . ?
C33B C32B C33A_a 10.7(7) . . ?
C33B C32B C31B 99.1(11) . . ?
C33B C32B H32C 111.9 . . ?
C33B C32B H32D 111.9 . . ?
O1A_a C33B C30A_a 54.6(6) . . ?
O1A_a C33B C31A_a 104.0(8) . . ?
O1A_a C33B O1B 17.6(6) . . ?
O1A_a C33B C32B 119.7(10) . . ?
O1A_a C33B H33C 107.6 . . ?
O1A_a C33B H33D 97.3 . . ?
C30A_a C33B H33C 119.9 . . ?
C30A_a C33B H33D 128.5 . . ?
C31A_a C33B C30A_a 49.4(6) . . ?
C31A_a C33B H33C 109.2 . . ?
C31A_a C33B H33D 127.5 . . ?
C32A_a C33B O1A_a 149.9(12) . . ?
C32A_a C33B C30A_a 102.3(10) . . ?
C32A_a C33B C31A_a 57.0(9) . . ?
C32A_a C33B O1B 134.5(11) . . ?
C32A_a C33B C32B 49.1(10) . . ?
C32A_a C33B H33C 64.5 . . ?
C32A_a C33B H33D 112.8 . . ?
C33A_a C33B O1A_a 90(4) . . ?
C33A_a C33B C30A_a 143(4) . . ?
C33A_a C33B C31A_a 161(3) . . ?
C33A_a C33B C32A_a 115(3) . . ?
C33A_a C33B O1B 108(4) . . ?
C33A_a C33B C32B 142(3) . . ?
C33A_a C33B H33C 78.0 . . ?
C33A_a C33B H33D 35.9 . . ?
O1B C33B C30A_a 37.4(6) . . ?
O1B C33B C31A_a 86.7(7) . . ?
O1B C33B C32B 103.4(9) . . ?
O1B C33B H33C 111.1 . . ?
O1B C33B H33D 111.1 . . ?
C32B C33B C30A_a 66.2(8) . . ?
C32B C33B C31A_a 19.3(5) . . ?
C32B C33B H33C 111.1 . . ?
C32B C33B H33D 111.1 . . ?
H33C C33B H33D 109.1 . . ?
O2A_a C34B H34C 101.7 . . ?
O2A_a C34B H34D 131.1 . . ?
C34A_a C34B O2A_a 62.1(9) . . ?
C34A_a C34B O2B 58.7(9) . . ?
C34A_a C34B H34C 159.8 . . ?
C34A_a C34B H34D 91.4 . . ?
C34A_a C34B C35B 61.4(10) . . ?
O2B C34B O2A_a 20.7(3) . . ?
O2B C34B H34C 110.6 . . ?
O2B C34B H34D 110.6 . . ?
O2B C34B C35B 105.7(6) . . ?
H34C C34B H34D 108.7 . . ?
C35B C34B O2A_a 92.6(6) . . ?
C35B C34B H34C 110.6 . . ?
C35B C34B H34D 110.6 . . ?
C34A_a C35B C36A_a 99.5(7) . . ?
C34A_a C35B C34B 38.9(7) . . ?
C34A_a C35B H35C 126.0 . . ?
C34A_a C35B H35D 123.0 . . ?
C34A_a C35B C36B 61.2(11) . . ?
C35A_a C35B C34A_a 69.2(12) . . ?
C35A_a C35B C36A_a 64.8(10) . . ?
C35A_a C35B C34B 108.1(11) . . ?
C35A_a C35B H35C 109.3 . . ?
C35A_a C35B H35D 106.3 . . ?
C35A_a C35B C36B 8.2(17) . . ?
C36A_a C35B H35C 45.5 . . ?
C36A_a C35B H35D 131.1 . . ?
C34B C35B C36A_a 116.6(5) . . ?
C34B C35B H35C 111.8 . . ?
C34B C35B H35D 111.8 . . ?
C34B C35B C36B 100.1(9) . . ?
H35C C35B H35D 109.5 . . ?
C36B C35B C36A_a 66.4(7) . . ?
C36B C35B H35C 111.8 . . ?
C36B C35B H35D 111.8 . . ?
C34A_a C36B C36A_a 89.7(10) . . ?
C34A_a C36B C35B 53.3(9) . . ?
C34A_a C36B H36C 97.0 . . ?
C34A_a C36B H36D 153.6 . . ?
C34A_a C36B C37B 60.5(9) . . ?
C36A_a C36B H36C 160.0 . . ?
C36A_a C36B H36D 64.4 . . ?
C35B C36B C36A_a 58.7(6) . . ?
C35B C36B H36C 111.1 . . ?
C35B C36B H36D 111.1 . . ?
H36C C36B H36D 109.1 . . ?
C37B C36B C36A_a 88.6(9) . . ?
C37B C36B C35B 103.1(12) . . ?
C37B C36B H36C 111.1 . . ?
C37B C36B H36D 111.1 . . ?
O2A_a C37B C34A_a 59.6(5) . . ?
O2A_a C37B C35A_a 94.9(7) . . ?
O2A_a C37B C37A_a 48.8(3) . . ?
O2A_a C37B O2B 23.8(2) . . ?
O2A_a C37B C36B 107.0(7) . . ?
O2A_a C37B H37C 129.1 . . ?
O2A_a C37B H37D 88.7 . . ?
C34A_a C37B C35A_a 50.5(7) . . ?
C34A_a C37B C37A_a 84.5(5) . . ?
C34A_a C37B C36B 59.0(8) . . ?
C34A_a C37B H37C 115.3 . . ?
C34A_a C37B H37D 135.8 . . ?
C35A_a C37B C37A_a 81.1(6) . . ?
C35A_a C37B H37C 120.8 . . ?
C35A_a C37B H37D 109.8 . . ?
C37A_a C37B H37C 156.5 . . ?
C37A_a C37B H37D 51.5 . . ?
O2B C37B C34A_a 48.9(5) . . ?
O2B C37B C35A_a 96.0(7) . . ?
O2B C37B C37A_a 72.1(3) . . ?
O2B C37B C36B 106.5(8) . . ?
O2B C37B H37C 110.4 . . ?
O2B C37B H37D 110.4 . . ?
C36B C37B C35A_a 12.2(10) . . ?
C36B C37B C37A_a 90.3(6) . . ?
C36B C37B H37C 110.4 . . ?
C36B C37B H37D 110.4 . . ?
H37C C37B H37D 108.6 . . ?
Li1A_a C38B H38C 93.5 . . ?
Li1A_a C38B H38D 83.3 . . ?
O3A_a C38B Li1A_a 38.0(11) . . ?
O3A_a C38B C41A_a 67.0(12) . . ?
O3A_a C38B O3B 3.9(19) . . ?
O3A_a C38B H38C 111.7 . . ?
O3A_a C38B H38D 107.4 . . ?
O3A_a C38B C39B 106.6(11) . . ?
C41A_a C38B Li1A_a 88.8(8) . . ?
C41A_a C38B H38C 69.1 . . ?
C41A_a C38B H38D 171.8 . . ?
C41A_a C38B C39B 76.8(5) . . ?
O3B C38B Li1A_a 41.3(9) . . ?
O3B C38B C41A_a 63.5(10) . . ?
O3B C38B H38C 111.0 . . ?
O3B C38B H38D 111.0 . . ?
O3B C38B C39B 103.6(8) . . ?
H38C C38B H38D 109.0 . . ?
C39B C38B Li1A_a 144.1(7) . . ?
C39B C38B H38C 111.0 . . ?
C39B C38B H38D 111.0 . . ?
C39A_a C39B C40A_a 50.1(4) . . ?
C39A_a C39B C41A_a 85.5(5) . . ?
C39A_a C39B H39C 82.0 . . ?
C39A_a C39B H39D 133.1 . . ?
C40A_a C39B H39C 131.3 . . ?
C40A_a C39B H39D 100.2 . . ?
C41A_a C39B C40A_a 46.6(4) . . ?
C41A_a C39B H39C 152.9 . . ?
C41A_a C39B H39D 97.5 . . ?
C38B C39B C39A_a 107.6(6) . . ?
C38B C39B C40A_a 94.3(5) . . ?
C38B C39B C41A_a 51.4(4) . . ?
C38B C39B H39C 110.4 . . ?
C38B C39B H39D 110.4 . . ?
H39C C39B H39D 108.6 . . ?
C40B C39B C39A_a 30.6(7) . . ?
C40B C39B C40A_a 21.0(7) . . ?
C40B C39B C41A_a 65.2(6) . . ?
C40B C39B C38B 106.7(6) . . ?
C40B C39B H39C 110.4 . . ?
C40B C39B H39D 110.4 . . ?
C38A_a C40B H40C 152.2 . . ?
C38A_a C40B H40D 93.5 . . ?
C39A_a C40B C38A_a 44.0(10) . . ?
C39A_a C40B C40A_a 141(2) . . ?
C39A_a C40B C41A_a 123.6(13) . . ?
C39A_a C40B C39B 87.6(13) . . ?
C39A_a C40B H40C 157.1 . . ?
C39A_a C40B H40D 50.1 . . ?
C39A_a C40B C41B 76.0(14) . . ?
C40A_a C40B C38A_a 113.7(12) . . ?
C40A_a C40B C41A_a 57.2(12) . . ?
C40A_a C40B C39B 121(2) . . ?
C40A_a C40B H40C 39.2 . . ?
C40A_a C40B H40D 126.1 . . ?
C40A_a C40B C41B 71.1(11) . . ?
C41A_a C40B C38A_a 80.1(5) . . ?
C41A_a C40B H40C 77.5 . . ?
C41A_a C40B H40D 173.6 . . ?
C39B C40B C38A_a 76.2(6) . . ?
C39B C40B C41A_a 68.9(7) . . ?
C39B C40B H40C 110.2 . . ?
C39B C40B H40D 110.2 . . ?
C39B C40B C41B 107.5(7) . . ?
H40C C40B H40D 108.5 . . ?
C41B C40B C38A_a 44.1(5) . . ?
C41B C40B C41A_a 64.8(6) . . ?
C41B C40B H40C 110.2 . . ?
C41B C40B H40D 110.2 . . ?
O3A_a C41B C41A_a 50.0(8) . . ?
O3A_a C41B H41C 115.1 . . ?
O3A_a C41B H41D 117.2 . . ?
C38A_a C41B O3A_a 60.3(8) . . ?
C38A_a C41B C39A_a 59.6(5) . . ?
C38A_a C41B C40A_a 116.4(6) . . ?
C38A_a C41B C41A_a 99.1(5) . . ?
C38A_a C41B O3B 63.9(9) . . ?
C38A_a C41B C40B 84.8(7) . . ?
C38A_a C41B H41C 63.5 . . ?
C38A_a C41B H41D 164.8 . . ?
C39A_a C41B O3A_a 96.6(8) . . ?
C39A_a C41B C41A_a 91.6(6) . . ?
C39A_a C41B H41C 80.6 . . ?
C39A_a C41B H41D 134.0 . . ?
C40A_a C41B O3A_a 101.5(8) . . ?
C40A_a C41B C39A_a 64.0(5) . . ?
C40A_a C41B C41A_a 55.3(4) . . ?
C40A_a C41B C40B 33.0(5) . . ?
C40A_a C41B H41C 131.5 . . ?
C40A_a C41B H41D 78.6 . . ?
C41A_a C41B H41C 162.6 . . ?
C41A_a C41B H41D 88.0 . . ?
O3B C41B O3A_a 12.5(9) . . ?
O3B C41B C39A_a 107.7(8) . . ?
O3B C41B C40A_a 111.2(8) . . ?
O3B C41B C41A_a 57.1(8) . . ?
O3B C41B C40B 106.7(8) . . ?
O3B C41B H41C 110.4 . . ?
O3B C41B H41D 110.4 . . ?
C40B C41B O3A_a 94.2(7) . . ?
C40B C41B C39A_a 32.1(7) . . ?
C40B C41B C41A_a 66.5(7) . . ?
C40B C41B H41C 110.4 . . ?
C40B C41B H41D 110.4 . . ?
H41C C41B H41D 108.6 . . ?
O4A_a C42B C43A_a 104(2) . . ?
O4A_a C42B H42C 101.1 . . ?
O4A_a C42B H42D 113.0 . . ?
O4A_a C42B C43B 114(2) . . ?
C43A_a C42B H42C 125.0 . . ?
C43A_a C42B H42D 105.6 . . ?
O4B C42B O4A_a 9(3) . . ?
O4B C42B C43A_a 97.4(19) . . ?
O4B C42B H42C 109.8 . . ?
O4B C42B H42D 109.8 . . ?
O4B C42B C43B 109(2) . . ?
H42C C42B H42D 108.3 . . ?
C43B C42B C43A_a 15.9(7) . . ?
C43B C42B H42C 109.8 . . ?
C43B C42B H42D 109.8 . . ?
C42A_a C43B C44A_a 94.5(12) . . ?
C42A_a C43B H43C 120.2 . . ?
C42A_a C43B H43D 101.2 . . ?
C44A_a C43B H43C 139.6 . . ?
C44A_a C43B H43D 79.8 . . ?
C42B C43B C42A_a 11.3(12) . . ?
C42B C43B C44A_a 98.6(11) . . ?
C42B C43B H43C 112.2 . . ?
C42B C43B H43D 112.2 . . ?
C42B C43B C44B 97.7(12) . . ?
H43C C43B H43D 109.8 . . ?
C44B C43B C42A_a 100.5(13) . . ?
C44B C43B C44A_a 35.1(5) . . ?
C44B C43B H43C 112.2 . . ?
C44B C43B H43D 112.2 . . ?
C43A_a C44B C45A_a 106.6(10) . . ?
C43A_a C44B C43B 16.1(9) . . ?
C43A_a C44B H44C 98.2 . . ?
C43A_a C44B H44D 124.8 . . ?
C43A_a C44B C45B 106.2(10) . . ?
C44A_a C44B C43A_a 60.0(9) . . ?
C44A_a C44B C45A_a 80.4(12) . . ?
C44A_a C44B C43B 75.8(9) . . ?
C44A_a C44B H44C 50.0 . . ?
C44A_a C44B H44D 156.2 . . ?
C44A_a C44B C45B 89.2(12) . . ?
C45A_a C44B C43B 114.9(10) . . ?
C45A_a C44B H44C 98.7 . . ?
C45A_a C44B H44D 115.9 . . ?
C43B C44B H44C 109.3 . . ?
C43B C44B H44D 109.3 . . ?
H44C C44B H44D 107.9 . . ?
C45B C44B C45A_a 10.8(15) . . ?
C45B C44B C43B 111.7(9) . . ?
C45B C44B H44C 109.3 . . ?
C45B C44B H44D 109.3 . . ?
O4A_a C45B C44A_a 103.0(14) . . ?
O4A_a C45B H45C 114.8 . . ?
O4A_a C45B H45D 101.4 . . ?
C44A_a C45B H45C 86.2 . . ?
C44A_a C45B H45D 142.7 . . ?
O4B C45B O4A_a 9(3) . . ?
O4B C45B C44A_a 95.5(14) . . ?
O4B C45B C44B 107.9(16) . . ?
O4B C45B H45C 110.1 . . ?
O4B C45B H45D 110.1 . . ?
C44B C45B O4A_a 111.5(15) . . ?
C44B C45B C44A_a 33.9(5) . . ?
C44B C45B H45C 110.1 . . ?
C44B C45B H45D 110.1 . . ?
H45C C45B H45D 108.4 . . ?

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
Sn1 N1 C15 C14 53.5(2) . . . . ?
Sn1 N1 C15 C14 168.11(15) 3_666 . . . ?
Sn1 N1 C16 C17 -74.07(18) 3_666 . . . ?
Sn1 N1 C16 C17 33.9(2) . . . . ?
Sn1 N2 C17 C16 35.2(2) . . . . ?
Sn1 N2 C18 C19 -70.5(3) . . . . ?
Sn1 N2 C18 C23 107.7(2) . . . . ?
N1 C16 C17 N2 -45.9(2) . . . . ?
C1 C2 C3 C4 176.5(2) . . . . ?
C1 C2 C7 C6 -177.3(2) . . . . ?
C1 C2 C7 C8 -0.5(3) . . . . ?
C1 C14 C15 N1 -166.37(18) . . . . ?
N2 C18 C19 C20 173.5(3) . . . . ?
N2 C18 C19 C24 -9.6(4) . . . . ?
N2 C18 C23 C22 -172.0(3) . . . . ?
N2 C18 C23 C27 9.5(4) . . . . ?
C2 C1 C13 C8 0.9(2) . . . . ?
C2 C1 C13 C12 179.5(2) . . . . ?
C2 C1 C14 C15 74.4(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C7 C8 C9 -176.9(2) . . . . ?
C2 C7 C8 C13 1.0(2) . . . . ?
C3 C2 C7 C6 0.5(3) . . . . ?
C3 C2 C7 C8 177.3(2) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C2 -0.4(4) . . . . ?
C5 C6 C7 C8 -176.2(2) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C6 C7 C8 C13 177.2(2) . . . . ?
C7 C2 C3 C4 -0.8(3) . . . . ?
C7 C8 C9 C10 178.1(2) . . . . ?
C7 C8 C13 C1 -1.2(2) . . . . ?
C7 C8 C13 C12 179.97(19) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C8 C13 C1 177.0(2) . . . . ?
C9 C8 C13 C12 -1.8(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C1 -176.8(2) . . . . ?
C11 C12 C13 C8 1.7(3) . . . . ?
C13 C1 C2 C3 -177.7(2) . . . . ?
C13 C1 C2 C7 -0.3(2) . . . . ?
C13 C1 C14 C15 -105.6(3) . . . . ?
C13 C8 C9 C10 0.5(3) . . . . ?
C14 C1 C2 C3 2.4(4) . . . . ?
C14 C1 C2 C7 179.8(2) . . . . ?
C14 C1 C13 C8 -179.1(2) . . . . ?
C14 C1 C13 C12 -0.6(4) . . . . ?
C15 N1 C16 C17 162.08(17) . . . . ?
C16 N1 C15 C14 -71.0(2) . . . . ?
C17 N2 C18 C19 88.6(3) . . . . ?
C17 N2 C18 C23 -93.3(3) . . . . ?
C18 N2 C17 C16 -125.9(2) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C18 C19 C24 C25 130.8(3) . . . . ?
C18 C19 C24 C26 -103.0(3) . . . . ?
C18 C23 C27 C28 -113.5(3) . . . . ?
C18 C23 C27 C29 121.5(3) . . . . ?
C19 C18 C23 C22 6.2(4) . . . . ?
C19 C18 C23 C27 -172.4(3) . . . . ?
C19 C20 C21 C22 4.3(6) . . . . ?
C20 C19 C24 C25 -52.4(4) . . . . ?
C20 C19 C24 C26 73.9(4) . . . . ?
C20 C21 C22 C23 -2.7(6) . . . . ?
C21 C22 C23 C18 -2.5(5) . . . . ?
C21 C22 C23 C27 176.1(3) . . . . ?
C22 C23 C27 C28 67.9(4) . . . . ?
C22 C23 C27 C29 -57.1(4) . . . . ?
C23 C18 C19 C20 -4.7(4) . . . . ?
C23 C18 C19 C24 172.2(3) . . . . ?
C24 C19 C20 C21 -177.6(3) . . . . ?
O1A_a Li1A_a O4A_a C42A_a 96(3) . . . . ?
O1A_a Li1A_a O4A_a C45A_a -52(4) . . . . ?
O1A_a Li1A_a O4A_a Li1B 4(11) . . . . ?
O1A_a Li1A_a O4A_a C42B 109(3) . . . . ?
O1A_a Li1A_a O4A_a C45B -63(4) . . . . ?
O1A_a Li1A_a O2B O2A_a 166(2) . . . . ?
O1A_a Li1A_a O2B C34A_a 38(6) . . . . ?
O1A_a Li1A_a O2B Li1B -6(11) . . . . ?
O1A_a Li1A_a O2B C34B 63.4(19) . . . . ?
O1A_a Li1A_a O2B C37B -123.3(12) . . . . ?
O1A_a Li1A_a O3B C38A_a 86.3(16) . . . . ?
O1A_a Li1A_a O3B C41A_a -105.5(14) . . . . ?
O1A_a Li1A_a O3B Li1B 1(11) . . . . ?
O1A_a Li1A_a O3B C38B -168.9(14) . . . . ?
O1A_a Li1A_a O3B C41B 6(3) . . . . ?
O1A_a C30A_a C31A_a C32A_a 19.0(15) . . . . ?
O1A_a C30A_a C31A_a C30B 153(5) . . . . ?
O1A_a C30A_a C31A_a C31B 140.5(15) . . . . ?
O1A_a C30A_a C31A_a C32B -27(3) . . . . ?
O1A_a C30A_a C31A_a C33B 1.2(11) . . . . ?
O1A_a C30A_a O1B Li1A_a 104(22) . . . . ?
O1A_a C30A_a O1B C33A_a -54(21) . . . . ?
O1A_a C30A_a O1B Li1B 105(22) . . . . ?
O1A_a C30A_a O1B C30B 139(21) . . . . ?
O1A_a C30A_a O1B C33B -60(21) . . . . ?
O1A_a C30A_a C30B C31A_a -153(4) . . . . ?
O1A_a C30A_a C30B O1B -2.9(15) . . . . ?
O1A_a C30A_a C30B C31B -146(2) . . . . ?
O1A_a C30A_a C31B C31A_a -58.7(18) . . . . ?
O1A_a C30A_a C31B C30B 130(4) . . . . ?
O1A_a C30A_a C31B C32B -54.2(18) . . . . ?
O1A_a C30A_a C32B C31A_a 154(3) . . . . ?
O1A_a C30A_a C32B C32A_a 44.3(15) . . . . ?
O1A_a C30A_a C32B C33A_a 3.5(11) . . . . ?
O1A_a C30A_a C32B C31B 145.5(14) . . . . ?
O1A_a C30A_a C32B C33B 9.3(11) . . . . ?
O1A_a C30A_a C33B C31A_a -178.5(14) . . . . ?
O1A_a C30A_a C33B C32A_a 158.6(16) . . . . ?
O1A_a C30A_a C33B C33A_a -20(5) . . . . ?
O1A_a C30A_a C33B O1B 5.0(19) . . . . ?
O1A_a C30A_a C33B C32B -167.3(15) . . . . ?
O1A_a C33A_a O1B Li1A_a 0(4) . . . . ?
O1A_a C33A_a O1B C30A_a 165(6) . . . . ?
O1A_a C33A_a O1B Li1B -1(5) . . . . ?
O1A_a C33A_a O1B C30B 173(6) . . . . ?
O1A_a C33A_a O1B C33B -178(6) . . . . ?
O1A_a C33A_a C33B C30A_a 16(4) . . . . ?
O1A_a C33A_a C33B C31A_a 138(11) . . . . ?
O1A_a C33A_a C33B C32A_a -162(3) . . . . ?
O1A_a C33A_a C33B O1B 0.6(17) . . . . ?
O1A_a C33A_a C33B C32B 143(5) . . . . ?
O1A_a C30B C31B C30A_a -28(2) . . . . ?
O1A_a C30B C31B C31A_a -36.9(13) . . . . ?
O1A_a C30B C31B C32B -32.2(12) . . . . ?
Li1A_a O1A_a C30A_a C31A_a 173.6(17) . . . . ?
Li1A_a O1A_a C30A_a O1B -68(21) . . . . ?
Li1A_a O1A_a C30A_a C30B -27(4) . . . . ?
Li1A_a O1A_a C30A_a C31B -153.0(17) . . . . ?
Li1A_a O1A_a C30A_a C32B 165.5(18) . . . . ?
Li1A_a O1A_a C30A_a C33B 175(2) . . . . ?
Li1A_a O1A_a C33A_a C32A_a 165.0(17) . . . . ?
Li1A_a O1A_a C33A_a O1B 180(6) . . . . ?
Li1A_a O1A_a C33A_a C32B -165.9(18) . . . . ?
Li1A_a O1A_a C33A_a C33B 178(3) . . . . ?
Li1A_a O1A_a Li1B O2A_a -92(100) . . . . ?
Li1A_a O1A_a Li1B O3A_a 12(100) . . . . ?
Li1A_a O1A_a Li1B O4A_a 132(100) . . . . ?
Li1A_a O1A_a Li1B O1B 135(100) . . . . ?
Li1A_a O1A_a Li1B O2B -97(100) . . . . ?
Li1A_a O1A_a Li1B O3B 13(100) . . . . ?
Li1A_a O1A_a Li1B O4B 135(100) . . . . ?
Li1A_a O1A_a C30B C30A_a 158(3) . . . . ?
Li1A_a O1A_a C30B C31A_a 172.2(14) . . . . ?
Li1A_a O1A_a C30B O1B -162(21) . . . . ?
Li1A_a O1A_a C30B C31B -171.9(13) . . . . ?
Li1A_a O1A_a C33B C30A_a -171(4) . . . . ?
Li1A_a O1A_a C33B C31A_a -170(3) . . . . ?
Li1A_a O1A_a C33B C32A_a 143(3) . . . . ?
Li1A_a O1A_a C33B C33A_a -4(5) . . . . ?
Li1A_a O1A_a C33B O1B 178(7) . . . . ?
Li1A_a O1A_a C33B C32B -158(3) . . . . ?
Li1A_a O2A_a C34A_a C35A_a -166.7(16) . . . . ?
Li1A_a O2A_a C34A_a O2B -15(2) . . . . ?
Li1A_a O2A_a C34A_a C34B 66(2) . . . . ?
Li1A_a O2A_a C34A_a C35B 142.1(16) . . . . ?
Li1A_a O2A_a C34A_a C36B -149.0(16) . . . . ?
Li1A_a O2A_a C34A_a C37B -112.0(16) . . . . ?
Li1A_a O2A_a C37A_a C36A_a -171.7(14) . . . . ?
Li1A_a O2A_a C37A_a C37B 126.1(15) . . . . ?
Li1A_a O2A_a O2B C34A_a 168.2(16) . . . . ?
Li1A_a O2A_a O2B Li1B 1(2) . . . . ?
Li1A_a O2A_a O2B C34B 124.6(14) . . . . ?
Li1A_a O2A_a O2B C37B -127.8(12) . . . . ?
Li1A_a O2A_a C34B C34A_a -131.2(15) . . . . ?
Li1A_a O2A_a C34B O2B -56.4(17) . . . . ?
Li1A_a O2A_a C34B C35B 173.3(12) . . . . ?
Li1A_a O2A_a C37B C34A_a 120.4(12) . . . . ?
Li1A_a O2A_a C37B C35A_a 158.2(12) . . . . ?
Li1A_a O2A_a C37B C37A_a -128.1(12) . . . . ?
Li1A_a O2A_a C37B O2B 64.4(16) . . . . ?
Li1A_a O2A_a C37B C36B 157.0(13) . . . . ?
Li1A_a O3A_a C38A_a C39A_a -160.9(13) . . . . ?
Li1A_a O3A_a C38A_a O3B -55(5) . . . . ?
Li1A_a O3A_a C38A_a C40B -154.8(14) . . . . ?
Li1A_a O3A_a C38A_a C41B -103.9(13) . . . . ?
Li1A_a O3A_a C41A_a C40A_a 131.2(12) . . . . ?
Li1A_a O3A_a C41A_a O3B 70(5) . . . . ?
Li1A_a O3A_a C41A_a C38B -116.3(16) . . . . ?
Li1A_a O3A_a C41A_a C39B -163.5(12) . . . . ?
Li1A_a O3A_a C41A_a C40B 151.7(11) . . . . ?
Li1A_a O3A_a C41A_a C41B 110.1(12) . . . . ?
Li1A_a O3A_a C38B C41A_a 120(2) . . . . ?
Li1A_a O3A_a C38B O3B 148(28) . . . . ?
Li1A_a O3A_a C38B C39B -172.3(18) . . . . ?
Li1A_a O3A_a C41B C38A_a 103.7(18) . . . . ?
Li1A_a O3A_a C41B C39A_a 153.0(16) . . . . ?
Li1A_a O3A_a C41B C40A_a -142.3(16) . . . . ?
Li1A_a O3A_a C41B C41A_a -120(2) . . . . ?
Li1A_a O3A_a C41B O3B 0(6) . . . . ?
Li1A_a O3A_a C41B C40B -174.8(17) . . . . ?
Li1A_a O4A_a C42A_a C43A_a -160(2) . . . . ?
Li1A_a O4A_a C42A_a O4B -105(18) . . . . ?
Li1A_a O4A_a C42A_a C43B -175(2) . . . . ?
Li1A_a O4A_a C45A_a C44A_a 141(3) . . . . ?
Li1A_a O4A_a C45A_a O4B 100(20) . . . . ?
Li1A_a O4A_a C45A_a C44B 177(2) . . . . ?
Li1A_a O4A_a C42B C43A_a -152(2) . . . . ?
Li1A_a O4A_a C42B O4B -109(18) . . . . ?
Li1A_a O4A_a C42B C43B -165(2) . . . . ?
Li1A_a O4A_a C45B C44A_a 138(3) . . . . ?
Li1A_a O4A_a C45B O4B 105(20) . . . . ?
Li1A_a O4A_a C45B C44B 172(3) . . . . ?
Li1A_a O1B Li1B O1A_a -139(100) . . . . ?
Li1A_a O1B Li1B O2A_a 166(100) . . . . ?
Li1A_a O1B Li1B O3A_a -79(100) . . . . ?
Li1A_a O1B Li1B O4A_a 38(100) . . . . ?
Li1A_a O1B Li1B O2B 164(100) . . . . ?
Li1A_a O1B Li1B O3B -79(100) . . . . ?
Li1A_a O1B Li1B O4B 40(100) . . . . ?
Li1A_a O1B C30B O1A_a 17(20) . . . . ?
Li1A_a O1B C30B C30A_a 154(3) . . . . ?
Li1A_a O1B C30B C31A_a 170.6(15) . . . . ?
Li1A_a O1B C30B C31B -173.1(13) . . . . ?
Li1A_a O1B C33B O1A_a -1(4) . . . . ?
Li1A_a O1B C33B C30A_a -167(2) . . . . ?
Li1A_a O1B C33B C31A_a -169.8(16) . . . . ?
Li1A_a O1B C33B C32A_a 155.3(18) . . . . ?
Li1A_a O1B C33B C33A_a -3(4) . . . . ?
Li1A_a O1B C33B C32B -159.9(16) . . . . ?
Li1A_a O2B C34B O2A_a 96.0(18) . . . . ?
Li1A_a O2B C34B C34A_a -170.5(14) . . . . ?
Li1A_a O2B C34B C35B 148.4(11) . . . . ?
Li1A_a O2B C37B O2A_a -76.8(17) . . . . ?
Li1A_a O2B C37B C34A_a 174.8(14) . . . . ?
Li1A_a O2B C37B C35A_a -165.3(13) . . . . ?
Li1A_a O2B C37B C37A_a -86.7(12) . . . . ?
Li1A_a O2B C37B C36B -171.5(13) . . . . ?
Li1A_a O3B C38B O3A_a -30(26) . . . . ?
Li1A_a O3B C38B C41A_a 122.0(16) . . . . ?
Li1A_a O3B C38B C39B -170.5(14) . . . . ?
Li1A_a O3B C41B O3A_a -180(10) . . . . ?
Li1A_a O3B C41B C38A_a 110(3) . . . . ?
Li1A_a O3B C41B C39A_a 152(3) . . . . ?
Li1A_a O3B C41B C40A_a -140(3) . . . . ?
Li1A_a O3B C41B C41A_a -128(3) . . . . ?
Li1A_a O3B C41B C40B -174(3) . . . . ?
Li1A_a O4B C42B O4A_a 59(16) . . . . ?
Li1A_a O4B C42B C43A_a -164(2) . . . . ?
Li1A_a O4B C42B C43B -175(2) . . . . ?
Li1A_a O4B C45B O4A_a -60(17) . . . . ?
Li1A_a O4B C45B C44A_a 152(3) . . . . ?
Li1A_a O4B C45B C44B -176(2) . . . . ?
Li1A_a C38B C39B C39A_a 0.1(17) . . . . ?
Li1A_a C38B C39B C40A_a -49.3(16) . . . . ?
Li1A_a C38B C39B C41A_a -68.8(15) . . . . ?
Li1A_a C38B C39B C40B -32.0(19) . . . . ?
O2A_a Li1A_a O4A_a C42A_a -40(3) . . . . ?
O2A_a Li1A_a O4A_a C45A_a 172(2) . . . . ?
O2A_a Li1A_a O4A_a Li1B -132(14) . . . . ?
O2A_a Li1A_a O4A_a C42B -28(4) . . . . ?
O2A_a Li1A_a O4A_a C45B 161(3) . . . . ?
O2A_a Li1A_a O2B C34A_a -129(5) . . . . ?
O2A_a Li1A_a O2B Li1B -172(12) . . . . ?
O2A_a Li1A_a O2B C34B -103.0(17) . . . . ?
O2A_a Li1A_a O2B C37B 70.3(15) . . . . ?
O2A_a Li1A_a O3B C38A_a -152.7(11) . . . . ?
O2A_a Li1A_a O3B C41A_a 15(2) . . . . ?
O2A_a Li1A_a O3B Li1B 122(13) . . . . ?
O2A_a Li1A_a O3B C38B -48.0(19) . . . . ?
O2A_a Li1A_a O3B C41B 127(2) . . . . ?
O2A_a C34A_a C35A_a C36A_a -32.0(14) . . . . ?
O2A_a C34A_a C35A_a C35B -96.3(13) . . . . ?
O2A_a C34A_a C35A_a C37B 45.0(9) . . . . ?
O2A_a C34A_a O2B Li1A_a 128(6) . . . . ?
O2A_a C34A_a O2B Li1B 145(4) . . . . ?
O2A_a C34A_a O2B C34B 95.5(18) . . . . ?
O2A_a C34A_a O2B C37B -69.1(15) . . . . ?
O2A_a C34A_a C34B O2B -23.5(4) . . . . ?
O2A_a C34A_a C34B C35B 110.3(5) . . . . ?
O2A_a C34A_a C35B C35A_a 101.8(14) . . . . ?
O2A_a C34A_a C35B C36A_a 43.5(12) . . . . ?
O2A_a C34A_a C35B C34B -77.6(12) . . . . ?
O2A_a C34A_a C35B C36B 99.7(12) . . . . ?
O2A_a C34A_a C36B C36A_a -53.1(11) . . . . ?
O2A_a C34A_a C36B C35B -103.0(10) . . . . ?
O2A_a C34A_a C36B C37B 35.3(8) . . . . ?
O2A_a C34A_a C37B C35A_a -127.7(9) . . . . ?
O2A_a C34A_a C37B C37A_a -44.7(4) . . . . ?
O2A_a C34A_a C37B O2B 26.3(5) . . . . ?
O2A_a C34A_a C37B C36B -138.3(9) . . . . ?
O2A_a O2B C34B C34A_a 93.5(18) . . . . ?
O2A_a O2B C34B C35B 52.3(16) . . . . ?
O2A_a O2B C37B C34A_a -108.4(16) . . . . ?
O2A_a O2B C37B C35A_a -88.5(15) . . . . ?
O2A_a O2B C37B C37A_a -9.8(13) . . . . ?
O2A_a O2B C37B C36B -94.7(15) . . . . ?
O2A_a C34B C35B C34A_a 56.1(8) . . . . ?
O2A_a C34B C35B C35A_a 55.5(11) . . . . ?
O2A_a C34B C35B C36A_a -14.9(8) . . . . ?
O2A_a C34B C35B C36B 53.7(8) . . . . ?
O3A_a Li1A_a O4A_a C42A_a -147(2) . . . . ?
O3A_a Li1A_a O4A_a C45A_a 65(3) . . . . ?
O3A_a Li1A_a O4A_a Li1B 121(14) . . . . ?
O3A_a Li1A_a O4A_a C42B -134(3) . . . . ?
O3A_a Li1A_a O4A_a C45B 54(4) . . . . ?
O3A_a Li1A_a O2B O2A_a 57.8(18) . . . . ?
O3A_a Li1A_a O2B C34A_a -71(5) . . . . ?
O3A_a Li1A_a O2B Li1B -115(13) . . . . ?
O3A_a Li1A_a O2B C34B -45.3(16) . . . . ?
O3A_a Li1A_a O2B C37B 128.1(12) . . . . ?
O3A_a Li1A_a O3B C38A_a -100(7) . . . . ?
O3A_a Li1A_a O3B C41A_a 69(6) . . . . ?
O3A_a Li1A_a O3B Li1B 175(13) . . . . ?
O3A_a Li1A_a O3B C38B 5(5) . . . . ?
O3A_a Li1A_a O3B C41B 180(9) . . . . ?
O3A_a C38A_a C39A_a C40A_a 33.6(10) . . . . ?
O3A_a C38A_a C39A_a C39B -42.2(8) . . . . ?
O3A_a C38A_a C39A_a C40B 15(2) . . . . ?
O3A_a C38A_a C39A_a C41B 59.4(8) . . . . ?
O3A_a C38A_a O3B Li1A_a 102(6) . . . . ?
O3A_a C38A_a O3B C41A_a -68(6) . . . . ?
O3A_a C38A_a O3B Li1B 115(7) . . . . ?
O3A_a C38A_a O3B C38B -10(5) . . . . ?
O3A_a C38A_a O3B C41B -125(6) . . . . ?
O3A_a C38A_a C40B C39A_a -165.4(19) . . . . ?
O3A_a C38A_a C40B C40A_a 53.7(18) . . . . ?
O3A_a C38A_a C40B C41A_a 6.2(7) . . . . ?
O3A_a C38A_a C40B C39B -64.3(8) . . . . ?
O3A_a C38A_a C40B C41B 70.0(7) . . . . ?
O3A_a C38A_a C41B C39A_a -119.2(8) . . . . ?
O3A_a C38A_a C41B C40A_a -88.4(8) . . . . ?
O3A_a C38A_a C41B C41A_a -32.7(7) . . . . ?
O3A_a C38A_a C41B O3B 13.5(11) . . . . ?
O3A_a C38A_a C41B C40B -97.9(9) . . . . ?
O3A_a C41A_a O3B Li1A_a -84(5) . . . . ?
O3A_a C41A_a O3B C38A_a 86(5) . . . . ?
O3A_a C41A_a O3B Li1B -96(5) . . . . ?
O3A_a C41A_a O3B C38B 5(5) . . . . ?
O3A_a C41A_a O3B C41B 133(5) . . . . ?
O3A_a C41A_a C38B Li1A_a 32.1(12) . . . . ?
O3A_a C41A_a C38B O3B -2.0(17) . . . . ?
O3A_a C41A_a C38B C39B -114.7(12) . . . . ?
O3A_a C41A_a C39B C39A_a -77.6(7) . . . . ?
O3A_a C41A_a C39B C40A_a -113.5(7) . . . . ?
O3A_a C41A_a C39B C38B 39.2(7) . . . . ?
O3A_a C41A_a C39B C40B -101.5(9) . . . . ?
O3A_a C41A_a C40B C38A_a -6.4(6) . . . . ?
O3A_a C41A_a C40B C39A_a 1(2) . . . . ?
O3A_a C41A_a C40B C40A_a -133.1(15) . . . . ?
O3A_a C41A_a C40B C39B 72.4(8) . . . . ?
O3A_a C41A_a C40B C41B -50.1(7) . . . . ?
O3A_a C41A_a C41B C38A_a 37.8(9) . . . . ?
O3A_a C41A_a C41B C39A_a 97.3(9) . . . . ?
O3A_a C41A_a C41B C40A_a 153.7(10) . . . . ?
O3A_a C41A_a C41B O3B -12.8(14) . . . . ?
O3A_a C41A_a C41B C40B 118.0(10) . . . . ?
O3A_a C38B C39B C39A_a 8.2(15) . . . . ?
O3A_a C38B C39B C40A_a -41.3(14) . . . . ?
O3A_a C38B C39B C41A_a -60.8(13) . . . . ?
O3A_a C38B C39B C40B -23.9(17) . . . . ?
O4A_a Li1A_a O2B O2A_a -70(2) . . . . ?
O4A_a Li1A_a O2B C34A_a 161(4) . . . . ?
O4A_a Li1A_a O2B Li1B 118(13) . . . . ?
O4A_a Li1A_a O2B C34B -172.7(16) . . . . ?
O4A_a Li1A_a O2B C37B 1(3) . . . . ?
O4A_a Li1A_a O3B C38A_a -30(2) . . . . ?
O4A_a Li1A_a O3B C41A_a 138.0(19) . . . . ?
O4A_a Li1A_a O3B Li1B -115(13) . . . . ?
O4A_a Li1A_a O3B C38B 75(2) . . . . ?
O4A_a Li1A_a O3B C41B -111(3) . . . . ?
O4A_a C42A_a C43A_a C44A_a 27(2) . . . . ?
O4A_a C42A_a C43A_a C42B -75(10) . . . . ?
O4A_a C42A_a C43A_a C44B -18(2) . . . . ?
O4A_a C42A_a O4B Li1A_a 64(16) . . . . ?
O4A_a C42A_a O4B C45A_a -121(18) . . . . ?
O4A_a C42A_a O4B Li1B 75(16) . . . . ?
O4A_a C42A_a O4B C42B -40(19) . . . . ?
O4A_a C42A_a O4B C45B -110(18) . . . . ?
O4A_a C42A_a C43B C44A_a 42(2) . . . . ?
O4A_a C42A_a C43B C42B -70(9) . . . . ?
O4A_a C42A_a C43B C44B 7(2) . . . . ?
O4A_a C45A_a O4B Li1A_a -66(18) . . . . ?
O4A_a C45A_a O4B C42A_a 119(20) . . . . ?
O4A_a C45A_a O4B Li1B -77(18) . . . . ?
O4A_a C45A_a O4B C42B 106(20) . . . . ?
O4A_a C45A_a O4B C45B 32(19) . . . . ?
O4A_a C45A_a C44B C43A_a -38(2) . . . . ?
O4A_a C45A_a C44B C44A_a -92.4(17) . . . . ?
O4A_a C45A_a C44B C43B -23(2) . . . . ?
O4A_a C45A_a C44B C45B 52(6) . . . . ?
O4A_a C42B C43B C42A_a 93(10) . . . . ?
O4A_a C42B C43B C44A_a 24(2) . . . . ?
O4A_a C42B C43B C44B -12(2) . . . . ?
C30A_a O1A_a C33A_a C32A_a -24.9(16) . . . . ?
C30A_a O1A_a C33A_a O1B -10(4) . . . . ?
C30A_a O1A_a C33A_a C32B 4.2(13) . . . . ?
C30A_a O1A_a C33A_a C33B -12(3) . . . . ?
C30A_a O1A_a Li1B O2A_a 144.9(18) . . . . ?
C30A_a O1A_a Li1B O3A_a -111(2) . . . . ?
C30A_a O1A_a Li1B O4A_a 9(4) . . . . ?
C30A_a O1A_a Li1B O1B 12(4) . . . . ?
C30A_a O1A_a Li1B O2B 139.6(17) . . . . ?
C30A_a O1A_a Li1B O3B -110(2) . . . . ?
C30A_a O1A_a Li1B O4B 12(4) . . . . ?
C30A_a O1A_a C30B C31A_a 15(2) . . . . ?
C30A_a O1A_a C30B O1B 41(20) . . . . ?
C30A_a O1A_a C30B C31B 31(2) . . . . ?
C30A_a O1A_a C33B C31A_a 1.2(11) . . . . ?
C30A_a O1A_a C33B C32A_a -45(3) . . . . ?
C30A_a O1A_a C33B C33A_a 168(3) . . . . ?
C30A_a O1A_a C33B O1B -10(4) . . . . ?
C30A_a O1A_a C33B C32B 13.4(15) . . . . ?
C30A_a C31A_a C32A_a C33A_a -32.5(12) . . . . ?
C30A_a C31A_a C32A_a C32B -110(4) . . . . ?
C30A_a C31A_a C32A_a C33B -25.4(11) . . . . ?
C30A_a C31A_a C31B C30B 3.5(11) . . . . ?
C30A_a C31A_a C31B C32B -61(17) . . . . ?
C30A_a C31A_a C32B C32A_a 86(3) . . . . ?
C30A_a C31A_a C32B C33A_a 32(4) . . . . ?
C30A_a C31A_a C32B C31B 55(16) . . . . ?
C30A_a C31A_a C32B C33B 33(3) . . . . ?
C30A_a C31A_a C33B O1A_a -1.2(12) . . . . ?
C30A_a C31A_a C33B C32A_a 153.1(12) . . . . ?
C30A_a C31A_a C33B C33A_a -137(11) . . . . ?
C30A_a C31A_a C33B O1B 2.2(9) . . . . ?
C30A_a C31A_a C33B C32B -147(3) . . . . ?
C30A_a O1B Li1B O1A_a -159(7) . . . . ?
C30A_a O1B Li1B O2A_a 146(2) . . . . ?
C30A_a O1B Li1B O3A_a -99(3) . . . . ?
C30A_a O1B Li1B O4A_a 18(4) . . . . ?
C30A_a O1B Li1B O2B 144(2) . . . . ?
C30A_a O1B Li1B O3B -99(3) . . . . ?
C30A_a O1B Li1B O4B 20(3) . . . . ?
C30A_a O1B C30B O1A_a -137(21) . . . . ?
C30A_a O1B C30B C31A_a 16(2) . . . . ?
C30A_a O1B C30B C31B 33(2) . . . . ?
C30A_a O1B C33B O1A_a 166(5) . . . . ?
C30A_a O1B C33B C31A_a -2.7(12) . . . . ?
C30A_a O1B C33B C32A_a -38(2) . . . . ?
C30A_a O1B C33B C33A_a 164(3) . . . . ?
C30A_a O1B C33B C32B 7.2(15) . . . . ?
C30A_a C30B C31B C31A_a -9(3) . . . . ?
C30A_a C30B C31B C32B -5(3) . . . . ?
C30A_a C31B C32B C31A_a -119(17) . . . . ?
C30A_a C31B C32B C32A_a 90.9(15) . . . . ?
C30A_a C31B C32B C33A_a 39.0(13) . . . . ?
C30A_a C31B C32B C33B 39.4(13) . . . . ?
C30A_a C32B C33B O1A_a -11.9(13) . . . . ?
C30A_a C32B C33B C31A_a 27(3) . . . . ?
C30A_a C32B C33B C32A_a 133.6(12) . . . . ?
C30A_a C32B C33B C33A_a -148(6) . . . . ?
C30A_a C32B C33B O1B -4.8(10) . . . . ?
C31A_a C30A_a O1B Li1A_a 168(2) . . . . ?
C31A_a C30A_a O1B C33A_a 9.2(18) . . . . ?
C31A_a C30A_a O1B Li1B 168(2) . . . . ?
C31A_a C30A_a O1B C30B -157(3) . . . . ?
C31A_a C30A_a O1B C33B 3.5(15) . . . . ?
C31A_a C30A_a C30B O1A_a 153(4) . . . . ?
C31A_a C30A_a C30B O1B 150(4) . . . . ?
C31A_a C30A_a C30B C31B 7(2) . . . . ?
C31A_a C30A_a C31B C30B -171(3) . . . . ?
C31A_a C30A_a C31B C32B 4.5(13) . . . . ?
C31A_a C30A_a C32B C32A_a -110(3) . . . . ?
C31A_a C30A_a C32B C33A_a -151(3) . . . . ?
C31A_a C30A_a C32B C31B -9(3) . . . . ?
C31A_a C30A_a C32B C33B -145(3) . . . . ?
C31A_a C30A_a C33B O1A_a 178.5(14) . . . . ?
C31A_a C30A_a C33B C32A_a -22.9(10) . . . . ?
C31A_a C30A_a C33B C33A_a 158(5) . . . . ?
C31A_a C30A_a C33B O1B -176.5(16) . . . . ?
C31A_a C30A_a C33B C32B 11.2(11) . . . . ?
C31A_a C32A_a C33A_a O1A_a 37.0(14) . . . . ?
C31A_a C32A_a C33A_a O1B 33.5(11) . . . . ?
C31A_a C32A_a C33A_a C32B -21.5(6) . . . . ?
C31A_a C32A_a C33A_a C33B 20(4) . . . . ?
C31A_a C32A_a C32B C30A_a 50(3) . . . . ?
C31A_a C32A_a C32B C33A_a 106(4) . . . . ?
C31A_a C32A_a C32B C31B 4(3) . . . . ?
C31A_a C32A_a C32B C33B 92(4) . . . . ?
C31A_a C32A_a C33B O1A_a 57(3) . . . . ?
C31A_a C32A_a C33B C30A_a 20.6(9) . . . . ?
C31A_a C32A_a C33B C33A_a -160(3) . . . . ?
C31A_a C32A_a C33B O1B 42.8(18) . . . . ?
C31A_a C32A_a C33B C32B -22.1(7) . . . . ?
C31A_a C30B C31B C30A_a 9(3) . . . . ?
C31A_a C30B C31B C32B 4.7(14) . . . . ?
C31A_a C31B C32B C30A_a 119(17) . . . . ?
C31A_a C31B C32B C32A_a -150(18) . . . . ?
C31A_a C31B C32B C33A_a 158(18) . . . . ?
C31A_a C31B C32B C33B 158(18) . . . . ?
C31A_a C32B C33B O1A_a -38(4) . . . . ?
C31A_a C32B C33B C30A_a -27(3) . . . . ?
C31A_a C32B C33B C32A_a 107(3) . . . . ?
C31A_a C32B C33B C33A_a -175(6) . . . . ?
C31A_a C32B C33B O1B -31(3) . . . . ?
C32A_a C31A_a C31B C30A_a 86.7(15) . . . . ?
C32A_a C31A_a C31B C30B 90.1(15) . . . . ?
C32A_a C31A_a C31B C32B 26(16) . . . . ?
C32A_a C31A_a C32B C30A_a -86(3) . . . . ?
C32A_a C31A_a C32B C33A_a -54.6(19) . . . . ?
C32A_a C31A_a C32B C31B -31(19) . . . . ?
C32A_a C31A_a C32B C33B -53.5(18) . . . . ?
C32A_a C31A_a C33B O1A_a -154.3(15) . . . . ?
C32A_a C31A_a C33B C30A_a -153.1(12) . . . . ?
C32A_a C31A_a C33B C33A_a 70(11) . . . . ?
C32A_a C31A_a C33B O1B -150.9(13) . . . . ?
C32A_a C31A_a C33B C32B 59(3) . . . . ?
C32A_a C33A_a O1B Li1A_a 165.8(13) . . . . ?
C32A_a C33A_a O1B C30A_a -28.9(16) . . . . ?
C32A_a C33A_a O1B Li1B 165.0(14) . . . . ?
C32A_a C33A_a O1B C30B -21(2) . . . . ?
C32A_a C33A_a O1B C33B -12(3) . . . . ?
C32A_a C33A_a C33B O1A_a 162(3) . . . . ?
C32A_a C33A_a C33B C30A_a 179(6) . . . . ?
C32A_a C33A_a C33B C31A_a -60(10) . . . . ?
C32A_a C33A_a C33B O1B 163(4) . . . . ?
C32A_a C33A_a C33B C32B -55(4) . . . . ?
C32A_a C32B C33B O1A_a -145.5(16) . . . . ?
C32A_a C32B C33B C30A_a -133.6(12) . . . . ?
C32A_a C32B C33B C31A_a -107(3) . . . . ?
C32A_a C32B C33B C33A_a 78(6) . . . . ?
C32A_a C32B C33B O1B -138.3(14) . . . . ?
C33A_a O1A_a C30A_a C31A_a 3.5(17) . . . . ?
C33A_a O1A_a C30A_a O1B 121(22) . . . . ?
C33A_a O1A_a C30A_a C30B 163(3) . . . . ?
C33A_a O1A_a C30A_a C31B 37(2) . . . . ?
C33A_a O1A_a C30A_a C32B -4.6(14) . . . . ?
C33A_a O1A_a C30A_a C33B 4.9(12) . . . . ?
C33A_a O1A_a Li1B O2A_a -46(4) . . . . ?
C33A_a O1A_a Li1B O3A_a 58(3) . . . . ?
C33A_a O1A_a Li1B O4A_a 178(2) . . . . ?
C33A_a O1A_a Li1B O1B -179(8) . . . . ?
C33A_a O1A_a Li1B O2B -51(3) . . . . ?
C33A_a O1A_a Li1B O3B 59(3) . . . . ?
C33A_a O1A_a Li1B O4B -179.4(19) . . . . ?
C33A_a O1A_a C30B C30A_a -19(3) . . . . ?
C33A_a O1A_a C30B C31A_a -4.1(14) . . . . ?
C33A_a O1A_a C30B O1B 22(20) . . . . ?
C33A_a O1A_a C30B C31B 11.8(16) . . . . ?
C33A_a O1A_a C33B C30A_a -168(3) . . . . ?
C33A_a O1A_a C33B C31A_a -167(3) . . . . ?
C33A_a O1A_a C33B C32A_a 147(5) . . . . ?
C33A_a O1A_a C33B O1B -178(5) . . . . ?
C33A_a O1A_a C33B C32B -155(4) . . . . ?
C33A_a C32A_a C32B C30A_a -56.1(12) . . . . ?
C33A_a C32A_a C32B C31A_a -106(4) . . . . ?
C33A_a C32A_a C32B C31B -102.0(14) . . . . ?
C33A_a C32A_a C32B C33B -13.8(10) . . . . ?
C33A_a C32A_a C33B O1A_a -143(6) . . . . ?
C33A_a C32A_a C33B C30A_a -179(4) . . . . ?
C33A_a C32A_a C33B C31A_a 160(3) . . . . ?
C33A_a C32A_a C33B O1B -157(5) . . . . ?
C33A_a C32A_a C33B C32B 138(4) . . . . ?
C33A_a O1B Li1B O1A_a 1(5) . . . . ?
C33A_a O1B Li1B O2A_a -54(3) . . . . ?
C33A_a O1B Li1B O3A_a 61(2) . . . . ?
C33A_a O1B Li1B O4A_a 177.9(19) . . . . ?
C33A_a O1B Li1B O2B -56(2) . . . . ?
C33A_a O1B Li1B O3B 61(2) . . . . ?
C33A_a O1B Li1B O4B -179.8(18) . . . . ?
C33A_a O1B C30B O1A_a -155(22) . . . . ?
C33A_a O1B C30B C30A_a -18(3) . . . . ?
C33A_a O1B C30B C31A_a -1.5(17) . . . . ?
C33A_a O1B C30B C31B 15(2) . . . . ?
C33A_a O1B C33B O1A_a 2(6) . . . . ?
C33A_a O1B C33B C30A_a -164(3) . . . . ?
C33A_a O1B C33B C31A_a -167(4) . . . . ?
C33A_a O1B C33B C32A_a 158(5) . . . . ?
C33A_a O1B C33B C32B -157(4) . . . . ?
C33A_a C32B C33B O1A_a 136(7) . . . . ?
C33A_a C32B C33B C30A_a 148(6) . . . . ?
C33A_a C32B C33B C31A_a 175(6) . . . . ?
C33A_a C32B C33B C32A_a -78(6) . . . . ?
C33A_a C32B C33B O1B 143(6) . . . . ?
C34A_a O2A_a C37A_a C36A_a 1.9(10) . . . . ?
C34A_a O2A_a C37A_a C37B -60.3(8) . . . . ?
C34A_a O2A_a O2B Li1A_a -168.2(16) . . . . ?
C34A_a O2A_a O2B Li1B -166.9(16) . . . . ?
C34A_a O2A_a O2B C34B -43.7(9) . . . . ?
C34A_a O2A_a O2B C37B 64.0(10) . . . . ?
C34A_a O2A_a C34B O2B 74.8(18) . . . . ?
C34A_a O2A_a C34B C35B -55.5(10) . . . . ?
C34A_a O2A_a C37B C35A_a 37.8(8) . . . . ?
C34A_a O2A_a C37B C37A_a 111.5(6) . . . . ?
C34A_a O2A_a C37B O2B -56.0(14) . . . . ?
C34A_a O2A_a C37B C36B 36.6(9) . . . . ?
C34A_a C35A_a C36A_a C37A_a 31.8(11) . . . . ?
C34A_a C35A_a C36A_a C35B -56.9(10) . . . . ?
C34A_a C35A_a C36A_a C36B 92(6) . . . . ?
C34A_a C35A_a C35B C36A_a 112.0(9) . . . . ?
C34A_a C35A_a C35B C34B 0.4(10) . . . . ?
C34A_a C35A_a C35B C36B 13(10) . . . . ?
C34A_a C35A_a C37B O2A_a -43.3(8) . . . . ?
C34A_a C35A_a C37B C37A_a -90.2(8) . . . . ?
C34A_a C35A_a C37B O2B -19.4(8) . . . . ?
C34A_a C35A_a C37B C36B 131(6) . . . . ?
C34A_a O2B C34B O2A_a -93.5(18) . . . . ?
C34A_a O2B C34B C35B -41.2(9) . . . . ?
C34A_a O2B C37B O2A_a 108.4(16) . . . . ?
C34A_a O2B C37B C35A_a 19.9(8) . . . . ?
C34A_a O2B C37B C37A_a 98.5(7) . . . . ?
C34A_a O2B C37B C36B 13.7(9) . . . . ?
C34A_a C34B C35B C35A_a -0.6(14) . . . . ?
C34A_a C34B C35B C36A_a -70.9(12) . . . . ?
C34A_a C34B C35B C36B -2.4(12) . . . . ?
C34A_a C35B C36B C36A_a -116.5(7) . . . . ?
C34A_a C35B C36B C37B -36.4(9) . . . . ?
C34A_a C36B C37B O2A_a -36.9(8) . . . . ?
C34A_a C36B C37B C35A_a -43(6) . . . . ?
C34A_a C36B C37B C37A_a -83.4(7) . . . . ?
C34A_a C36B C37B O2B -12.0(8) . . . . ?
C35A_a C34A_a O2B Li1A_a 163(4) . . . . ?
C35A_a C34A_a O2B O2A_a 35(2) . . . . ?
C35A_a C34A_a O2B Li1B -180(3) . . . . ?
C35A_a C34A_a O2B C34B 131(2) . . . . ?
C35A_a C34A_a O2B C37B -34.0(15) . . . . ?
C35A_a C34A_a C34B O2A_a -109.7(16) . . . . ?
C35A_a C34A_a C34B O2B -133.2(17) . . . . ?
C35A_a C34A_a C34B C35B 0.6(14) . . . . ?
C35A_a C34A_a C35B C36A_a -58.3(10) . . . . ?
C35A_a C34A_a C35B C34B -179.4(14) . . . . ?
C35A_a C34A_a C35B C36B -2.1(16) . . . . ?
C35A_a C34A_a C36B C36A_a 55(4) . . . . ?
C35A_a C34A_a C36B C35B 5(4) . . . . ?
C35A_a C34A_a C36B C37B 144(5) . . . . ?
C35A_a C34A_a C37B O2A_a 127.7(9) . . . . ?
C35A_a C34A_a C37B C37A_a 83.0(8) . . . . ?
C35A_a C34A_a C37B O2B 154.0(11) . . . . ?
C35A_a C34A_a C37B C36B -10.6(13) . . . . ?
C35A_a C36A_a C37A_a O2A_a -21.1(9) . . . . ?
C35A_a C36A_a C37A_a C37B 19.6(7) . . . . ?
C35A_a C36A_a C35B C34A_a 61.5(12) . . . . ?
C35A_a C36A_a C35B C34B 98.5(12) . . . . ?
C35A_a C36A_a C35B C36B 8.8(18) . . . . ?
C35A_a C36A_a C36B C34A_a -71(6) . . . . ?
C35A_a C36A_a C36B C35B -25(5) . . . . ?
C35A_a C36A_a C36B C37B -131(6) . . . . ?
C35A_a C35B C36B C34A_a -166(11) . . . . ?
C35A_a C35B C36B C36A_a 77(10) . . . . ?
C35A_a C35B C36B C37B 158(11) . . . . ?
C36A_a C35A_a C35B C34A_a -112.0(9) . . . . ?
C36A_a C35A_a C35B C34B -111.6(7) . . . . ?
C36A_a C35A_a C35B C36B -99(10) . . . . ?
C36A_a C35A_a C37B O2A_a 62.8(8) . . . . ?
C36A_a C35A_a C37B C34A_a 106.1(10) . . . . ?
C36A_a C35A_a C37B C37A_a 15.9(6) . . . . ?
C36A_a C35A_a C37B O2B 86.7(8) . . . . ?
C36A_a C35A_a C37B C36B -123(6) . . . . ?
C36A_a C35B C36B C34A_a 116.5(7) . . . . ?
C36A_a C35B C36B C37B 80.1(9) . . . . ?
C36A_a C36B C37B O2A_a 53.7(9) . . . . ?
C36A_a C36B C37B C34A_a 90.5(9) . . . . ?
C36A_a C36B C37B C35A_a 48(6) . . . . ?
C36A_a C36B C37B C37A_a 7.1(7) . . . . ?
C36A_a C36B C37B O2B 78.5(8) . . . . ?
C37A_a O2A_a C34A_a C35A_a 20.0(14) . . . . ?
C37A_a O2A_a C34A_a O2B 172(2) . . . . ?
C37A_a O2A_a C34A_a C34B -107.3(11) . . . . ?
C37A_a O2A_a C34A_a C35B -31.1(13) . . . . ?
C37A_a O2A_a C34A_a C36B 37.8(13) . . . . ?
C37A_a O2A_a C34A_a C37B 74.8(7) . . . . ?
C37A_a O2A_a O2B Li1A_a 169(5) . . . . ?
C37A_a O2A_a O2B C34A_a -23(6) . . . . ?
C37A_a O2A_a O2B Li1B 170(5) . . . . ?
C37A_a O2A_a O2B C34B -67(5) . . . . ?
C37A_a O2A_a O2B C37B 41(5) . . . . ?
C37A_a O2A_a C34B C34A_a 86.0(12) . . . . ?
C37A_a O2A_a C34B O2B 160.8(19) . . . . ?
C37A_a O2A_a C34B C35B 30.5(8) . . . . ?
C37A_a O2A_a C37B C34A_a -111.5(6) . . . . ?
C37A_a O2A_a C37B C35A_a -73.7(7) . . . . ?
C37A_a O2A_a C37B O2B -167.5(16) . . . . ?
C37A_a O2A_a C37B C36B -74.9(9) . . . . ?
C37A_a C36A_a C35B C34A_a -39.9(9) . . . . ?
C37A_a C36A_a C35B C35A_a -101.4(12) . . . . ?
C37A_a C36A_a C35B C34B -2.9(9) . . . . ?
C37A_a C36A_a C35B C36B -92.6(9) . . . . ?
C37A_a C36A_a C36B C34A_a 51.3(9) . . . . ?
C37A_a C36A_a C36B C35B 97.1(7) . . . . ?
C37A_a C36A_a C36B C37B -9.2(8) . . . . ?
C38A_a O3A_a C41A_a C40A_a -12.2(11) . . . . ?
C38A_a O3A_a C41A_a O3B -73(5) . . . . ?
C38A_a O3A_a C41A_a C38B 100.3(13) . . . . ?
C38A_a O3A_a C41A_a C39B 53.1(8) . . . . ?
C38A_a O3A_a C41A_a C40B 8.3(8) . . . . ?
C38A_a O3A_a C41A_a C41B -33.3(6) . . . . ?
C38A_a O3A_a C38B Li1A_a 137(3) . . . . ?
C38A_a O3A_a C38B C41A_a -102.4(13) . . . . ?
C38A_a O3A_a C38B O3B -75(26) . . . . ?
C38A_a O3A_a C38B C39B -35.1(16) . . . . ?
C38A_a O3A_a C41B C39A_a 49.3(6) . . . . ?
C38A_a O3A_a C41B C40A_a 114.0(7) . . . . ?
C38A_a O3A_a C41B C41A_a 135.8(8) . . . . ?
C38A_a O3A_a C41B O3B -104(8) . . . . ?
C38A_a O3A_a C41B C40B 81.5(8) . . . . ?
C38A_a C39A_a C40A_a C41A_a -39.5(9) . . . . ?
C38A_a C39A_a C40A_a C39B -82.6(7) . . . . ?
C38A_a C39A_a C40A_a C40B -118(3) . . . . ?
C38A_a C39A_a C40A_a C41B 25.1(6) . . . . ?
C38A_a C39A_a C39B C40A_a 105.3(7) . . . . ?
C38A_a C39A_a C39B C41A_a 71.5(5) . . . . ?
C38A_a C39A_a C39B C38B 24.6(7) . . . . ?
C38A_a C39A_a C39B C40B 117.7(14) . . . . ?
C38A_a C39A_a C40B C40A_a 68(4) . . . . ?
C38A_a C39A_a C40B C41A_a -10(2) . . . . ?
C38A_a C39A_a C40B C39B -72.5(13) . . . . ?
C38A_a C39A_a C40B C41B 36.2(11) . . . . ?
C38A_a C39A_a C41B O3A_a -49.7(9) . . . . ?
C38A_a C39A_a C41B C40A_a -149.3(7) . . . . ?
C38A_a C39A_a C41B C41A_a -99.7(5) . . . . ?
C38A_a C39A_a C41B O3B -43.8(10) . . . . ?
C38A_a C39A_a C41B C40B -137.2(15) . . . . ?
C38A_a O3B C38B Li1A_a 131(2) . . . . ?
C38A_a O3B C38B O3A_a 101(27) . . . . ?
C38A_a O3B C38B C41A_a -107.1(10) . . . . ?
C38A_a O3B C38B C39B -39.6(12) . . . . ?
C38A_a O3B C41B O3A_a 70(7) . . . . ?
C38A_a O3B C41B C39A_a 41.7(7) . . . . ?
C38A_a O3B C41B C40A_a 110.0(8) . . . . ?
C38A_a O3B C41B C41A_a 121.8(7) . . . . ?
C38A_a O3B C41B C40B 75.4(9) . . . . ?
C38A_a C40B C41B O3A_a -59.6(9) . . . . ?
C38A_a C40B C41B C39A_a 36.1(13) . . . . ?
C38A_a C40B C41B C40A_a -164.2(13) . . . . ?
C38A_a C40B C41B C41A_a -102.3(5) . . . . ?
C38A_a C40B C41B O3B -60.7(10) . . . . ?
C39A_a C38A_a O3B Li1A_a -178.6(13) . . . . ?
C39A_a C38A_a O3B C41A_a 11.3(11) . . . . ?
C39A_a C38A_a O3B Li1B -166.1(13) . . . . ?
C39A_a C38A_a O3B C38B 69.0(12) . . . . ?
C39A_a C38A_a O3B C41B -46.1(8) . . . . ?
C39A_a C38A_a C40B C40A_a -141(3) . . . . ?
C39A_a C38A_a C40B C41A_a 172(2) . . . . ?
C39A_a C38A_a C40B C39B 101.2(17) . . . . ?
C39A_a C38A_a C40B C41B -125(2) . . . . ?
C39A_a C38A_a C41B O3A_a 119.2(8) . . . . ?
C39A_a C38A_a C41B C40A_a 30.8(7) . . . . ?
C39A_a C38A_a C41B C41A_a 86.5(6) . . . . ?
C39A_a C38A_a C41B O3B 132.7(8) . . . . ?
C39A_a C38A_a C41B C40B 21.3(9) . . . . ?
C39A_a C40A_a C41A_a O3A_a 30.9(10) . . . . ?
C39A_a C40A_a C41A_a O3B 44.3(9) . . . . ?
C39A_a C40A_a C41A_a C38B -14.0(9) . . . . ?
C39A_a C40A_a C41A_a C39B -38.0(6) . . . . ?
C39A_a C40A_a C41A_a C40B -18.9(13) . . . . ?
C39A_a C40A_a C41A_a C41B 54.6(6) . . . . ?
C39A_a C40A_a C40B C38A_a 45(2) . . . . ?
C39A_a C40A_a C40B C41A_a 104(3) . . . . ?
C39A_a C40A_a C40B C39B 132(4) . . . . ?
C39A_a C40A_a C40B C41B 33(3) . . . . ?
C39A_a C40A_a C41B O3A_a -91.8(10) . . . . ?
C39A_a C40A_a C41B C38A_a -29.5(7) . . . . ?
C39A_a C40A_a C41B C41A_a -112.1(7) . . . . ?
C39A_a C40A_a C41B O3B -99.9(10) . . . . ?
C39A_a C40A_a C41B C40B -11.9(14) . . . . ?
C39A_a C39B C40B C38A_a -43.0(11) . . . . ?
C39A_a C39B C40B C40A_a -153(2) . . . . ?
C39A_a C39B C40B C41A_a -127.6(13) . . . . ?
C39A_a C39B C40B C41B -74.5(14) . . . . ?
C39A_a C40B C41B O3A_a -95.7(16) . . . . ?
C39A_a C40B C41B C38A_a -36.1(13) . . . . ?
C39A_a C40B C41B C40A_a 160(2) . . . . ?
C39A_a C40B C41B C41A_a -138.4(14) . . . . ?
C39A_a C40B C41B O3B -96.8(17) . . . . ?
C40A_a C39A_a C39B C41A_a -33.7(5) . . . . ?
C40A_a C39A_a C39B C38B -80.7(7) . . . . ?
C40A_a C39A_a C39B C40B 12.5(11) . . . . ?
C40A_a C39A_a C40B C38A_a -68(4) . . . . ?
C40A_a C39A_a C40B C41A_a -78(3) . . . . ?
C40A_a C39A_a C40B C39B -140(3) . . . . ?
C40A_a C39A_a C40B C41B -32(3) . . . . ?
C40A_a C39A_a C41B O3A_a 99.6(9) . . . . ?
C40A_a C39A_a C41B C38A_a 149.3(7) . . . . ?
C40A_a C39A_a C41B C41A_a 49.6(5) . . . . ?
C40A_a C39A_a C41B O3B 105.5(10) . . . . ?
C40A_a C39A_a C41B C40B 12.1(13) . . . . ?
C40A_a C41A_a O3B Li1A_a 154.0(13) . . . . ?
C40A_a C41A_a O3B C38A_a -35.6(10) . . . . ?
C40A_a C41A_a O3B Li1B 141.7(13) . . . . ?
C40A_a C41A_a O3B C38B -116.9(7) . . . . ?
C40A_a C41A_a O3B C41B 10.6(8) . . . . ?
C40A_a C41A_a C38B Li1A_a 117.5(9) . . . . ?
C40A_a C41A_a C38B O3A_a 85.4(12) . . . . ?
C40A_a C41A_a C38B O3B 83.4(10) . . . . ?
C40A_a C41A_a C38B C39B -29.3(7) . . . . ?
C40A_a C41A_a C39B C39A_a 35.9(5) . . . . ?
C40A_a C41A_a C39B C38B 152.8(7) . . . . ?
C40A_a C41A_a C39B C40B 12.0(8) . . . . ?
C40A_a C41A_a C40B C38A_a 126.6(15) . . . . ?
C40A_a C41A_a C40B C39A_a 134(3) . . . . ?
C40A_a C41A_a C40B C39B -154.5(18) . . . . ?
C40A_a C41A_a C40B C41B 83.0(13) . . . . ?
C40A_a C41A_a C41B O3A_a -153.7(10) . . . . ?
C40A_a C41A_a C41B C38A_a -115.9(7) . . . . ?
C40A_a C41A_a C41B C39A_a -56.4(6) . . . . ?
C40A_a C41A_a C41B O3B -166.5(10) . . . . ?
C40A_a C41A_a C41B C40B -35.8(5) . . . . ?
C40A_a C39B C40B C38A_a 109.5(16) . . . . ?
C40A_a C39B C40B C39A_a 153(2) . . . . ?
C40A_a C39B C40B C41A_a 24.9(14) . . . . ?
C40A_a C39B C40B C41B 78.0(15) . . . . ?
C40A_a C40B C41B O3A_a 104.6(15) . . . . ?
C40A_a C40B C41B C38A_a 164.2(13) . . . . ?
C40A_a C40B C41B C39A_a -160(2) . . . . ?
C40A_a C40B C41B C41A_a 61.9(13) . . . . ?
C40A_a C40B C41B O3B 103.5(15) . . . . ?
C41A_a O3A_a C38A_a C39A_a -14.0(11) . . . . ?
C41A_a O3A_a C38A_a O3B 92(6) . . . . ?
C41A_a O3A_a C38A_a C40B -7.9(8) . . . . ?
C41A_a O3A_a C38A_a C41B 42.9(8) . . . . ?
C41A_a O3A_a C38B Li1A_a -120(2) . . . . ?
C41A_a O3A_a C38B O3B 27(26) . . . . ?
C41A_a O3A_a C38B C39B 67.3(9) . . . . ?
C41A_a O3A_a C41B C38A_a -135.8(8) . . . . ?
C41A_a O3A_a C41B C39A_a -86.5(8) . . . . ?
C41A_a O3A_a C41B C40A_a -21.8(8) . . . . ?
C41A_a O3A_a C41B O3B 121(8) . . . . ?
C41A_a O3A_a C41B C40B -54.3(9) . . . . ?
C41A_a C40A_a C40B C38A_a -59.7(14) . . . . ?
C41A_a C40A_a C40B C39A_a -104(3) . . . . ?
C41A_a C40A_a C40B C39B 27.9(16) . . . . ?
C41A_a C40A_a C40B C41B -71.6(6) . . . . ?
C41A_a C40A_a C41B O3A_a 20.3(9) . . . . ?
C41A_a C40A_a C41B C38A_a 82.6(7) . . . . ?
C41A_a C40A_a C41B C39A_a 112.1(7) . . . . ?
C41A_a C40A_a C41B O3B 12.1(10) . . . . ?
C41A_a C40A_a C41B C40B 100.2(14) . . . . ?
C41A_a O3B C38B Li1A_a -122.0(16) . . . . ?
C41A_a O3B C38B O3A_a -152(27) . . . . ?
C41A_a O3B C38B C39B 67.5(7) . . . . ?
C41A_a O3B C41B O3A_a -52(7) . . . . ?
C41A_a O3B C41B C38A_a -121.8(7) . . . . ?
C41A_a O3B C41B C39A_a -80.2(8) . . . . ?
C41A_a O3B C41B C40A_a -11.9(9) . . . . ?
C41A_a O3B C41B C40B -46.5(10) . . . . ?
C41A_a C38B C39B C39A_a 68.9(6) . . . . ?
C41A_a C38B C39B C40A_a 19.5(5) . . . . ?
C41A_a C38B C39B C40B 36.8(10) . . . . ?
C41A_a C39B C40B C38A_a 84.6(4) . . . . ?
C41A_a C39B C40B C39A_a 127.6(13) . . . . ?
C41A_a C39B C40B C40A_a -24.9(14) . . . . ?
C41A_a C39B C40B C41B 53.1(8) . . . . ?
C41A_a C40B C41B O3A_a 42.7(9) . . . . ?
C41A_a C40B C41B C38A_a 102.3(5) . . . . ?
C41A_a C40B C41B C39A_a 138.4(14) . . . . ?
C41A_a C40B C41B C40A_a -61.9(13) . . . . ?
C41A_a C40B C41B O3B 41.6(10) . . . . ?
C42A_a O4A_a C45A_a C44A_a -11(2) . . . . ?
C42A_a O4A_a C45A_a O4B -51(18) . . . . ?
C42A_a O4A_a C45A_a C44B 26(3) . . . . ?
C42A_a O4A_a C42B C43A_a -82(9) . . . . ?
C42A_a O4A_a C42B O4B -38(19) . . . . ?
C42A_a O4A_a C42B C43B -95(9) . . . . ?
C42A_a O4A_a C45B C44A_a -23(3) . . . . ?
C42A_a O4A_a C45B O4B -56(17) . . . . ?
C42A_a O4A_a C45B C44B 11(3) . . . . ?
C42A_a C43A_a C44A_a C45A_a -34.7(15) . . . . ?
C42A_a C43A_a C44A_a C43B -111(6) . . . . ?
C42A_a C43A_a C44A_a C44B -92.3(13) . . . . ?
C42A_a C43A_a C44A_a C45B -39.0(14) . . . . ?
C42A_a C43A_a C42B O4A_a 90(10) . . . . ?
C42A_a C43A_a C42B O4B 84(10) . . . . ?
C42A_a C43A_a C42B C43B -137(10) . . . . ?
C42A_a C43A_a C44B C44A_a 103.8(14) . . . . ?
C42A_a C43A_a C44B C45A_a 35.7(17) . . . . ?
C42A_a C43A_a C44B C43B -88(4) . . . . ?
C42A_a C43A_a C44B C45B 24.5(17) . . . . ?
C42A_a O4B C42B O4A_a 141(19) . . . . ?
C42A_a O4B C42B C43A_a -81(9) . . . . ?
C42A_a O4B C42B C43B -92(9) . . . . ?
C42A_a O4B C45B O4A_a 113(20) . . . . ?
C42A_a O4B C45B C44A_a -35(3) . . . . ?
C42A_a O4B C45B C44B -3(3) . . . . ?
C42A_a C43B C44B C43A_a 72(4) . . . . ?
C42A_a C43B C44B C44A_a 82.9(12) . . . . ?
C42A_a C43B C44B C45A_a 10.8(16) . . . . ?
C42A_a C43B C44B C45B -0.4(15) . . . . ?
C43A_a C42A_a O4B Li1A_a -170(2) . . . . ?
C43A_a C42A_a O4B C45A_a 5(3) . . . . ?
C43A_a C42A_a O4B Li1B -159(2) . . . . ?
C43A_a C42A_a O4B C42B 86(9) . . . . ?
C43A_a C42A_a O4B C45B 16(3) . . . . ?
C43A_a C42A_a C43B C44A_a -25(3) . . . . ?
C43A_a C42A_a C43B C42B -136(10) . . . . ?
C43A_a C42A_a C43B C44B -60(3) . . . . ?
C43A_a C44A_a C45A_a O4A_a 29(2) . . . . ?
C43A_a C44A_a C45A_a O4B 34(2) . . . . ?
C43A_a C44A_a C45A_a C44B -67.4(11) . . . . ?
C43A_a C44A_a C43B C42A_a 59(6) . . . . ?
C43A_a C44A_a C43B C42B 69(6) . . . . ?
C43A_a C44A_a C43B C44B 161(7) . . . . ?
C43A_a C44A_a C44B C45A_a 115.6(10) . . . . ?
C43A_a C44A_a C44B C43B -3.3(12) . . . . ?
C43A_a C44A_a C44B C45B 109.3(10) . . . . ?
C43A_a C44A_a C45B O4A_a 39.9(19) . . . . ?
C43A_a C44A_a C45B O4B 45(2) . . . . ?
C43A_a C44A_a C45B C44B -69.6(11) . . . . ?
C43A_a C42B C43B C42A_a 43(10) . . . . ?
C43A_a C42B C43B C44A_a -27(3) . . . . ?
C43A_a C42B C43B C44B -63(3) . . . . ?
C43A_a C44B C45B O4A_a -23(2) . . . . ?
C43A_a C44B C45B C44A_a 58.3(10) . . . . ?
C43A_a C44B C45B O4B -14(2) . . . . ?
C44A_a C43A_a C42B O4A_a 7(2) . . . . ?
C44A_a C43A_a C42B O4B 1(2) . . . . ?
C44A_a C43A_a C42B C43B 140(4) . . . . ?
C44A_a C43A_a C44B C45A_a -68.1(13) . . . . ?
C44A_a C43A_a C44B C43B 168(4) . . . . ?
C44A_a C43A_a C44B C45B -79.3(12) . . . . ?
C44A_a C45A_a O4B Li1A_a 153(3) . . . . ?
C44A_a C45A_a O4B C42A_a -21(3) . . . . ?
C44A_a C45A_a O4B Li1B 142(2) . . . . ?
C44A_a C45A_a O4B C42B -35(3) . . . . ?
C44A_a C45A_a O4B C45B -108(7) . . . . ?
C44A_a C45A_a C44B C43A_a 54.5(10) . . . . ?
C44A_a C45A_a C44B C43B 69.3(11) . . . . ?
C44A_a C45A_a C44B C45B 144(6) . . . . ?
C44A_a C43B C44B C43A_a -10(4) . . . . ?
C44A_a C43B C44B C45A_a -72.1(13) . . . . ?
C44A_a C43B C44B C45B -83.3(13) . . . . ?
C44A_a C44B C45B O4A_a -81(2) . . . . ?
C44A_a C44B C45B O4B -73(2) . . . . ?
C45A_a O4A_a C42A_a C43A_a -5(2) . . . . ?
C45A_a O4A_a C42A_a O4B 50(16) . . . . ?
C45A_a O4A_a C42A_a C43B -20(3) . . . . ?
C45A_a O4A_a C42B C43A_a 12(2) . . . . ?
C45A_a O4A_a C42B O4B 56(16) . . . . ?
C45A_a O4A_a C42B C43B 0(3) . . . . ?
C45A_a O4A_a C45B C44A_a 65(6) . . . . ?
C45A_a O4A_a C45B O4B 32(20) . . . . ?
C45A_a O4A_a C45B C44B 99(7) . . . . ?
C45A_a C44A_a C43B C42A_a -47.8(13) . . . . ?
C45A_a C44A_a C43B C42B -37.2(12) . . . . ?
C45A_a C44A_a C43B C44B 54.0(9) . . . . ?
C45A_a C44A_a C44B C43A_a -115.6(10) . . . . ?
C45A_a C44A_a C44B C43B -118.9(10) . . . . ?
C45A_a C44A_a C44B C45B -6.3(13) . . . . ?
C45A_a C44A_a C45B O4A_a -111(7) . . . . ?
C45A_a C44A_a C45B O4B -107(7) . . . . ?
C45A_a C44A_a C45B C44B 139(7) . . . . ?
C45A_a O4B C42B O4A_a -114(18) . . . . ?
C45A_a O4B C42B C43A_a 23(3) . . . . ?
C45A_a O4B C42B C43B 13(3) . . . . ?
C45A_a O4B C45B O4A_a -149(19) . . . . ?
C45A_a O4B C45B C44A_a 62(6) . . . . ?
C45A_a O4B C45B C44B 95(6) . . . . ?
C45A_a C44B C45B O4A_a -116(6) . . . . ?
C45A_a C44B C45B C44A_a -35(6) . . . . ?
C45A_a C44B C45B O4B -108(6) . . . . ?
O1B Li1A_a O4A_a C42A_a 96(3) . . . . ?
O1B Li1A_a O4A_a C45A_a -52(3) . . . . ?
O1B Li1A_a O4A_a Li1B 4(12) . . . . ?
O1B Li1A_a O4A_a C42B 109(3) . . . . ?
O1B Li1A_a O4A_a C45B -63(4) . . . . ?
O1B Li1A_a O2B O2A_a 174(2) . . . . ?
O1B Li1A_a O2B C34A_a 45(6) . . . . ?
O1B Li1A_a O2B Li1B 2(11) . . . . ?
O1B Li1A_a O2B C34B 71.0(19) . . . . ?
O1B Li1A_a O2B C37B -115.7(12) . . . . ?
O1B Li1A_a O3B C38A_a 78.6(17) . . . . ?
O1B Li1A_a O3B C41A_a -113.3(13) . . . . ?
O1B Li1A_a O3B Li1B -6(11) . . . . ?
O1B Li1A_a O3B C38B -176.7(13) . . . . ?
O1B Li1A_a O3B C41B -2(3) . . . . ?
O1B C30A_a C31A_a C32A_a 15.0(16) . . . . ?
O1B C30A_a C31A_a C30B 149(5) . . . . ?
O1B C30A_a C31A_a C31B 136.5(16) . . . . ?
O1B C30A_a C31A_a C32B -32(3) . . . . ?
O1B C30A_a C31A_a C33B -2.9(13) . . . . ?
O1B C30A_a C30B O1A_a 2.9(15) . . . . ?
O1B C30A_a C30B C31A_a -150(4) . . . . ?
O1B C30A_a C30B C31B -143(2) . . . . ?
O1B C30A_a C31B C31A_a -64.7(18) . . . . ?
O1B C30A_a C31B C30B 124(4) . . . . ?
O1B C30A_a C31B C32B -60.3(18) . . . . ?
O1B C30A_a C32B C31A_a 151(3) . . . . ?
O1B C30A_a C32B C32A_a 40.8(17) . . . . ?
O1B C30A_a C32B C33A_a 0.0(12) . . . . ?
O1B C30A_a C32B C31B 142.1(15) . . . . ?
O1B C30A_a C32B C33B 5.8(12) . . . . ?
O1B C30A_a C33B O1A_a -5.0(19) . . . . ?
O1B C30A_a C33B C31A_a 176.5(16) . . . . ?
O1B C30A_a C33B C32A_a 153.6(16) . . . . ?
O1B C30A_a C33B C33A_a -25(5) . . . . ?
O1B C30A_a C33B C32B -172.3(16) . . . . ?
O1B C33A_a C33B O1A_a -0.6(17) . . . . ?
O1B C33A_a C33B C30A_a 16(3) . . . . ?
O1B C33A_a C33B C31A_a 137(12) . . . . ?
O1B C33A_a C33B C32A_a -163(4) . . . . ?
O1B C33A_a C33B C32B 142(6) . . . . ?
O1B C30B C31B C30A_a -28(2) . . . . ?
O1B C30B C31B C31A_a -37.6(14) . . . . ?
O1B C30B C31B C32B -32.9(13) . . . . ?
Li1B O1A_a C30A_a C31A_a 175(2) . . . . ?
Li1B O1A_a C30A_a O1B -67(21) . . . . ?
Li1B O1A_a C30A_a C30B -26(4) . . . . ?
Li1B O1A_a C30A_a C31B -152(2) . . . . ?
Li1B O1A_a C30A_a C32B 167(2) . . . . ?
Li1B O1A_a C30A_a C33B 176(3) . . . . ?
Li1B O1A_a C33A_a C32A_a 164(2) . . . . ?
Li1B O1A_a C33A_a O1B 179(7) . . . . ?
Li1B O1A_a C33A_a C32B -167(2) . . . . ?
Li1B O1A_a C33A_a C33B 177(3) . . . . ?
Li1B O1A_a C30B C30A_a 158(3) . . . . ?
Li1B O1A_a C30B C31A_a 173.2(18) . . . . ?
Li1B O1A_a C30B O1B -161(21) . . . . ?
Li1B O1A_a C30B C31B -170.9(17) . . . . ?
Li1B O1A_a C33B C30A_a -173(5) . . . . ?
Li1B O1A_a C33B C31A_a -172(4) . . . . ?
Li1B O1A_a C33B C32A_a 141(4) . . . . ?
Li1B O1A_a C33B C33A_a -5(6) . . . . ?
Li1B O1A_a C33B O1B 176(8) . . . . ?
Li1B O1A_a C33B C32B -160(4) . . . . ?
Li1B O2A_a C34A_a C35A_a -166.1(13) . . . . ?
Li1B O2A_a C34A_a O2B -13.9(17) . . . . ?
Li1B O2A_a C34A_a C34B 66.5(17) . . . . ?
Li1B O2A_a C34A_a C35B 142.7(13) . . . . ?
Li1B O2A_a C34A_a C36B -148.4(13) . . . . ?
Li1B O2A_a C34A_a C37B -111.4(12) . . . . ?
Li1B O2A_a C37A_a C36A_a -170.9(14) . . . . ?
Li1B O2A_a C37A_a C37B 126.9(15) . . . . ?
Li1B O2A_a O2B Li1A_a -1(2) . . . . ?
Li1B O2A_a O2B C34A_a 166.9(16) . . . . ?
Li1B O2A_a O2B C34B 123.2(13) . . . . ?
Li1B O2A_a O2B C37B -129.1(11) . . . . ?
Li1B O2A_a C34B C34A_a -126.1(14) . . . . ?
Li1B O2A_a C34B O2B -51.4(16) . . . . ?
Li1B O2A_a C34B C35B 178.4(10) . . . . ?
Li1B O2A_a C37B C34A_a 111.4(11) . . . . ?
Li1B O2A_a C37B C35A_a 149.2(11) . . . . ?
Li1B O2A_a C37B C37A_a -137.1(11) . . . . ?
Li1B O2A_a C37B O2B 55.4(15) . . . . ?
Li1B O2A_a C37B C36B 148.0(12) . . . . ?
Li1B O3A_a C38A_a C39A_a -152.6(13) . . . . ?
Li1B O3A_a C38A_a O3B -47(5) . . . . ?
Li1B O3A_a C38A_a C40B -146.5(13) . . . . ?
Li1B O3A_a C38A_a C41B -95.6(13) . . . . ?
Li1B O3A_a C41A_a C40A_a 120.8(13) . . . . ?
Li1B O3A_a C41A_a O3B 60(5) . . . . ?
Li1B O3A_a C41A_a C38B -126.7(17) . . . . ?
Li1B O3A_a C41A_a C39B -173.9(13) . . . . ?
Li1B O3A_a C41A_a C40B 141.3(12) . . . . ?
Li1B O3A_a C41A_a C41B 99.7(12) . . . . ?
Li1B O3A_a C38B Li1A_a -3(2) . . . . ?
Li1B O3A_a C38B C41A_a 118(2) . . . . ?
Li1B O3A_a C38B O3B 145(28) . . . . ?
Li1B O3A_a C38B C39B -175(2) . . . . ?
Li1B O3A_a C41B C38A_a 104.5(15) . . . . ?
Li1B O3A_a C41B C39A_a 153.8(14) . . . . ?
Li1B O3A_a C41B C40A_a -141.5(14) . . . . ?
Li1B O3A_a C41B C41A_a -119.7(17) . . . . ?
Li1B O3A_a C41B O3B 1(7) . . . . ?
Li1B O3A_a C41B C40B -174.0(15) . . . . ?
Li1B O4A_a C42A_a C43A_a -149(2) . . . . ?
Li1B O4A_a C42A_a O4B -94(18) . . . . ?
Li1B O4A_a C42A_a C43B -163.9(19) . . . . ?
Li1B O4A_a C45A_a C44A_a 131(2) . . . . ?
Li1B O4A_a C45A_a O4B 91(19) . . . . ?
Li1B O4A_a C45A_a C44B 168(2) . . . . ?
Li1B O4A_a C42B C43A_a -141(2) . . . . ?
Li1B O4A_a C42B O4B -97(17) . . . . ?
Li1B O4A_a C42B C43B -154(2) . . . . ?
Li1B O4A_a C45B C44A_a 127(2) . . . . ?
Li1B O4A_a C45B O4B 94(19) . . . . ?
Li1B O4A_a C45B C44B 161(2) . . . . ?
Li1B O1B C30B O1A_a 18(20) . . . . ?
Li1B O1B C30B C30A_a 155(3) . . . . ?
Li1B O1B C30B C31A_a 171.3(16) . . . . ?
Li1B O1B C30B C31B -172.4(15) . . . . ?
Li1B O1B C33B O1A_a -2(4) . . . . ?
Li1B O1B C33B C30A_a -168(2) . . . . ?
Li1B O1B C33B C31A_a -170.7(17) . . . . ?
Li1B O1B C33B C32A_a 154.5(19) . . . . ?
Li1B O1B C33B C33A_a -4(4) . . . . ?
Li1B O1B C33B C32B -160.8(17) . . . . ?
Li1B O2B C34B O2A_a 106.6(18) . . . . ?
Li1B O2B C34B C34A_a -159.9(13) . . . . ?
Li1B O2B C34B C35B 158.9(10) . . . . ?
Li1B O2B C37B O2A_a -88.1(17) . . . . ?
Li1B O2B C37B C34A_a 163.5(13) . . . . ?
Li1B O2B C37B C35A_a -176.6(12) . . . . ?
Li1B O2B C37B C37A_a -98.0(11) . . . . ?
Li1B O2B C37B C36B 177.2(12) . . . . ?
Li1B O3B C38B Li1A_a -2(2) . . . . ?
Li1B O3B C38B O3A_a -32(25) . . . . ?
Li1B O3B C38B C41A_a 120.1(18) . . . . ?
Li1B O3B C38B C39B -172.4(15) . . . . ?
Li1B O3B C41B O3A_a -179(9) . . . . ?
Li1B O3B C41B C38A_a 111(2) . . . . ?
Li1B O3B C41B C39A_a 153(2) . . . . ?
Li1B O3B C41B C40A_a -139(2) . . . . ?
Li1B O3B C41B C41A_a -127(2) . . . . ?
Li1B O3B C41B C40B -173(2) . . . . ?
Li1B O4B C42B O4A_a 69(16) . . . . ?
Li1B O4B C42B C43A_a -154(2) . . . . ?
Li1B O4B C42B C43B -164(2) . . . . ?
Li1B O4B C45B O4A_a -72(17) . . . . ?
Li1B O4B C45B C44A_a 140(2) . . . . ?
Li1B O4B C45B C44B 172(2) . . . . ?
O2B Li1A_a O4A_a C42A_a -23(4) . . . . ?
O2B Li1A_a O4A_a C45A_a -171(2) . . . . ?
O2B Li1A_a O4A_a Li1B -114(14) . . . . ?
O2B Li1A_a O4A_a C42B -10(4) . . . . ?
O2B Li1A_a O4A_a C45B 178(3) . . . . ?
O2B Li1A_a O3B C38A_a -169.8(10) . . . . ?
O2B Li1A_a O3B C41A_a -2(2) . . . . ?
O2B Li1A_a O3B Li1B 105(12) . . . . ?
O2B Li1A_a O3B C38B -65.0(18) . . . . ?
O2B Li1A_a O3B C41B 110(3) . . . . ?
O2B O2A_a C34A_a C35A_a -152(2) . . . . ?
O2B O2A_a C34A_a C34B 80.4(18) . . . . ?
O2B O2A_a C34A_a C35B 157(2) . . . . ?
O2B O2A_a C34A_a C36B -134(2) . . . . ?
O2B O2A_a C34A_a C37B -97.5(17) . . . . ?
O2B O2A_a C37A_a C36A_a 22(6) . . . . ?
O2B O2A_a C37A_a C37B -41(5) . . . . ?
O2B O2A_a C34B C34A_a -74.8(18) . . . . ?
O2B O2A_a C34B C35B -130.3(16) . . . . ?
O2B O2A_a C37B C34A_a 56.0(14) . . . . ?
O2B O2A_a C37B C35A_a 93.8(15) . . . . ?
O2B O2A_a C37B C37A_a 167.5(16) . . . . ?
O2B O2A_a C37B C36B 92.6(16) . . . . ?
O2B C34A_a C35A_a C36A_a -46.1(19) . . . . ?
O2B C34A_a C35A_a C35B -110.4(17) . . . . ?
O2B C34A_a C35A_a C37B 30.9(14) . . . . ?
O2B C34A_a C34B O2A_a 23.5(4) . . . . ?
O2B C34A_a C34B C35B 133.8(6) . . . . ?
O2B C34A_a C35B C35A_a 113.5(18) . . . . ?
O2B C34A_a C35B C36A_a 55.2(17) . . . . ?
O2B C34A_a C35B C34B -65.9(16) . . . . ?
O2B C34A_a C35B C36B 111.4(17) . . . . ?
O2B C34A_a C36B C36A_a -72.5(13) . . . . ?
O2B C34A_a C36B C35B -122.4(13) . . . . ?
O2B C34A_a C36B C37B 16.0(12) . . . . ?
O2B C34A_a C37B O2A_a -26.3(5) . . . . ?
O2B C34A_a C37B C35A_a -154.0(11) . . . . ?
O2B C34A_a C37B C37A_a -71.0(5) . . . . ?
O2B C34A_a C37B C36B -164.6(10) . . . . ?
O2B C34B C35B C34A_a 39.8(7) . . . . ?
O2B C34B C35B C35A_a 39.2(12) . . . . ?
O2B C34B C35B C36A_a -31.1(10) . . . . ?
O2B C34B C35B C36B 37.4(10) . . . . ?
O3B Li1A_a O4A_a C42A_a -160(2) . . . . ?
O3B Li1A_a O4A_a C45A_a 52(3) . . . . ?
O3B Li1A_a O4A_a Li1B 109(13) . . . . ?
O3B Li1A_a O4A_a C42B -147(2) . . . . ?
O3B Li1A_a O4A_a C45B 42(4) . . . . ?
O3B Li1A_a O2B O2A_a 69.6(19) . . . . ?
O3B Li1A_a O2B C34A_a -59(5) . . . . ?
O3B Li1A_a O2B Li1B -103(12) . . . . ?
O3B Li1A_a O2B C34B -33.5(17) . . . . ?
O3B Li1A_a O2B C37B 139.9(11) . . . . ?
O3B C38A_a C39A_a C40A_a 17.5(10) . . . . ?
O3B C38A_a C39A_a C39B -58.3(8) . . . . ?
O3B C38A_a C39A_a C40B -1(2) . . . . ?
O3B C38A_a C39A_a C41B 43.3(7) . . . . ?
O3B C38A_a C40B C39A_a 179.1(19) . . . . ?
O3B C38A_a C40B C40A_a 38.2(18) . . . . ?
O3B C38A_a C40B C41A_a -9.2(6) . . . . ?
O3B C38A_a C40B C39B -79.7(8) . . . . ?
O3B C38A_a C40B C41B 54.5(7) . . . . ?
O3B C38A_a C41B O3A_a -13.5(11) . . . . ?
O3B C38A_a C41B C39A_a -132.7(8) . . . . ?
O3B C38A_a C41B C40A_a -101.9(8) . . . . ?
O3B C38A_a C41B C41A_a -46.3(7) . . . . ?
O3B C38A_a C41B C40B -111.4(9) . . . . ?
O3B C41A_a C38B Li1A_a 34.1(10) . . . . ?
O3B C41A_a C38B O3A_a 2.0(17) . . . . ?
O3B C41A_a C38B C39B -112.7(9) . . . . ?
O3B C41A_a C39B C39A_a -65.4(7) . . . . ?
O3B C41A_a C39B C40A_a -101.3(7) . . . . ?
O3B C41A_a C39B C38B 51.4(7) . . . . ?
O3B C41A_a C39B C40B -89.3(9) . . . . ?
O3B C41A_a C40B C38A_a 8.6(6) . . . . ?
O3B C41A_a C40B C39A_a 16(2) . . . . ?
O3B C41A_a C40B C40A_a -118.1(15) . . . . ?
O3B C41A_a C40B C39B 87.4(8) . . . . ?
O3B C41A_a C40B C41B -35.1(7) . . . . ?
O3B C41A_a C41B O3A_a 12.8(14) . . . . ?
O3B C41A_a C41B C38A_a 50.6(8) . . . . ?
O3B C41A_a C41B C39A_a 110.1(9) . . . . ?
O3B C41A_a C41B C40A_a 166.5(10) . . . . ?
O3B C41A_a C41B C40B 130.8(10) . . . . ?
O3B C38B C39B C39A_a 10.8(12) . . . . ?
O3B C38B C39B C40A_a -38.7(11) . . . . ?
O3B C38B C39B C41A_a -58.2(10) . . . . ?
O3B C38B C39B C40B -21.3(14) . . . . ?
O4B Li1A_a O4A_a C42A_a 75(22) . . . . ?
O4B Li1A_a O4A_a C45A_a -73(22) . . . . ?
O4B Li1A_a O4A_a Li1B -17(26) . . . . ?
O4B Li1A_a O4A_a C42B 87(22) . . . . ?
O4B Li1A_a O4A_a C45B -84(23) . . . . ?
O4B Li1A_a O2B O2A_a -77(2) . . . . ?
O4B Li1A_a O2B C34A_a 155(4) . . . . ?
O4B Li1A_a O2B Li1B 111(13) . . . . ?
O4B Li1A_a O2B C34B -179.5(16) . . . . ?
O4B Li1A_a O2B C37B -6(2) . . . . ?
O4B Li1A_a O3B C38A_a -24(2) . . . . ?
O4B Li1A_a O3B C41A_a 143.7(19) . . . . ?
O4B Li1A_a O3B Li1B -109(12) . . . . ?
O4B Li1A_a O3B C38B 80(2) . . . . ?
O4B Li1A_a O3B C41B -105(3) . . . . ?
O4B C42A_a C43A_a C44A_a 20(2) . . . . ?
O4B C42A_a C43A_a C42B -82(10) . . . . ?
O4B C42A_a C43A_a C44B -24(2) . . . . ?
O4B C42A_a C43B C44A_a 34(2) . . . . ?
O4B C42A_a C43B C42B -78(10) . . . . ?
O4B C42A_a C43B C44B -1(2) . . . . ?
O4B C45A_a C44B C43A_a -30(2) . . . . ?
O4B C45A_a C44B C44A_a -84.7(18) . . . . ?
O4B C45A_a C44B C43B -15(2) . . . . ?
O4B C45A_a C44B C45B 59(6) . . . . ?
O4B C42B C43B C42A_a 86(10) . . . . ?
O4B C42B C43B C44A_a 16(2) . . . . ?
O4B C42B C43B C44B -19.4(19) . . . . ?
C30B O1A_a C30A_a C31A_a -160(3) . . . . ?
C30B O1A_a C30A_a O1B -42(22) . . . . ?
C30B O1A_a C30A_a C31B -126(4) . . . . ?
C30B O1A_a C30A_a C32B -168(3) . . . . ?
C30B O1A_a C30A_a C33B -158(3) . . . . ?
C30B O1A_a C33A_a C32A_a -19.4(18) . . . . ?
C30B O1A_a C33A_a O1B -4(4) . . . . ?
C30B O1A_a C33A_a C32B 9.8(14) . . . . ?
C30B O1A_a C33A_a C33B -6(3) . . . . ?
C30B O1A_a Li1B O2A_a 137.0(18) . . . . ?
C30B O1A_a Li1B O3A_a -119.3(16) . . . . ?
C30B O1A_a Li1B O4A_a 1(3) . . . . ?
C30B O1A_a Li1B O1B 5(5) . . . . ?
C30B O1A_a Li1B O2B 131.7(14) . . . . ?
C30B O1A_a Li1B O3B -118.1(15) . . . . ?
C30B O1A_a Li1B O4B 4(3) . . . . ?
C30B O1A_a C33B C30A_a 6.3(8) . . . . ?
C30B O1A_a C33B C31A_a 7.5(11) . . . . ?
C30B O1A_a C33B C32A_a -39(3) . . . . ?
C30B O1A_a C33B C33A_a 174(3) . . . . ?
C30B O1A_a C33B O1B -4(4) . . . . ?
C30B O1A_a C33B C32B 19.7(16) . . . . ?
C30B C30A_a C31A_a C32A_a -134(4) . . . . ?
C30B C30A_a C31A_a C31B -12(4) . . . . ?
C30B C30A_a C31A_a C32B 180(4) . . . . ?
C30B C30A_a C31A_a C33B -152(4) . . . . ?
C30B C30A_a O1B Li1A_a -35(4) . . . . ?
C30B C30A_a O1B C33A_a 166(2) . . . . ?
C30B C30A_a O1B Li1B -35(4) . . . . ?
C30B C30A_a O1B C33B 161(3) . . . . ?
C30B C30A_a C31B C31A_a 171(3) . . . . ?
C30B C30A_a C31B C32B 176(3) . . . . ?
C30B C30A_a C32B C31A_a -1(7) . . . . ?
C30B C30A_a C32B C32A_a -111(6) . . . . ?
C30B C30A_a C32B C33A_a -151(6) . . . . ?
C30B C30A_a C32B C31B -9(6) . . . . ?
C30B C30A_a C32B C33B -146(6) . . . . ?
C30B C30A_a C33B O1A_a -46(6) . . . . ?
C30B C30A_a C33B C31A_a 136(6) . . . . ?
C30B C30A_a C33B C32A_a 113(6) . . . . ?
C30B C30A_a C33B C33A_a -66(8) . . . . ?
C30B C30A_a C33B O1B -41(6) . . . . ?
C30B C30A_a C33B C32B 147(6) . . . . ?
C30B C31A_a C32A_a C33A_a -41.8(11) . . . . ?
C30B C31A_a C32A_a C32B -119(4) . . . . ?
C30B C31A_a C32A_a C33B -34.7(10) . . . . ?
C30B C31A_a C31B C30A_a -3.5(11) . . . . ?
C30B C31A_a C31B C32B -64(17) . . . . ?
C30B C31A_a C32B C30A_a 0.1(11) . . . . ?
C30B C31A_a C32B C32A_a 86(3) . . . . ?
C30B C31A_a C32B C33A_a 32(4) . . . . ?
C30B C31A_a C32B C31B 55(16) . . . . ?
C30B C31A_a C32B C33B 33(4) . . . . ?
C30B C31A_a C33B O1A_a -7.0(11) . . . . ?
C30B C31A_a C33B C30A_a -5.8(8) . . . . ?
C30B C31A_a C33B C32A_a 147.3(9) . . . . ?
C30B C31A_a C33B C33A_a -143(11) . . . . ?
C30B C31A_a C33B O1B -3.7(9) . . . . ?
C30B C31A_a C33B C32B -153(3) . . . . ?
C30B O1B Li1B O1A_a -174(7) . . . . ?
C30B O1B Li1B O2A_a 131(2) . . . . ?
C30B O1B Li1B O3A_a -113.5(19) . . . . ?
C30B O1B Li1B O4A_a 3(3) . . . . ?
C30B O1B Li1B O2B 129.3(17) . . . . ?
C30B O1B Li1B O3B -114.1(17) . . . . ?
C30B O1B Li1B O4B 5(3) . . . . ?
C30B O1B C33B O1A_a 175(5) . . . . ?
C30B O1B C33B C30A_a 8.2(11) . . . . ?
C30B O1B C33B C31A_a 5.5(13) . . . . ?
C30B O1B C33B C32A_a -29(3) . . . . ?
C30B O1B C33B C33A_a 173(3) . . . . ?
C30B O1B C33B C32B 15.4(17) . . . . ?
C30B C31B C32B C30A_a 1.7(10) . . . . ?
C30B C31B C32B C31A_a -117(17) . . . . ?
C30B C31B C32B C32A_a 92.6(15) . . . . ?
C30B C31B C32B C33A_a 40.7(14) . . . . ?
C30B C31B C32B C33B 41.1(13) . . . . ?
C31B C30A_a C31A_a C32A_a -121.5(12) . . . . ?
C31B C30A_a C31A_a C30B 12(4) . . . . ?
C31B C30A_a C31A_a C32B -168(3) . . . . ?
C31B C30A_a C31A_a C33B -139.4(12) . . . . ?
C31B C30A_a O1B Li1A_a -156.1(19) . . . . ?
C31B C30A_a O1B C33A_a 45(2) . . . . ?
C31B C30A_a O1B Li1B -156(2) . . . . ?
C31B C30A_a O1B C30B -121(4) . . . . ?
C31B C30A_a O1B C33B 40(2) . . . . ?
C31B C30A_a C30B O1A_a 146(2) . . . . ?
C31B C30A_a C30B C31A_a -7(2) . . . . ?
C31B C30A_a C30B O1B 143(2) . . . . ?
C31B C30A_a C32B C31A_a 9(3) . . . . ?
C31B C30A_a C32B C32A_a -101.3(15) . . . . ?
C31B C30A_a C32B C33A_a -142.1(12) . . . . ?
C31B C30A_a C32B C33B -136.2(13) . . . . ?
C31B C30A_a C33B O1A_a -158.4(14) . . . . ?
C31B C30A_a C33B C31A_a 23.1(7) . . . . ?
C31B C30A_a C33B C32A_a 0.2(12) . . . . ?
C31B C30A_a C33B C33A_a -179(5) . . . . ?
C31B C30A_a C33B O1B -153.3(16) . . . . ?
C31B C30A_a C33B C32B 34.3(10) . . . . ?
C31B C31A_a C32A_a C33A_a -95.0(18) . . . . ?
C31B C31A_a C32A_a C32B -172(5) . . . . ?
C31B C31A_a C32A_a C33B -87.9(17) . . . . ?
C31B C31A_a C32B C30A_a -55(16) . . . . ?
C31B C31A_a C32B C32A_a 31(19) . . . . ?
C31B C31A_a C32B C33A_a -24(18) . . . . ?
C31B C31A_a C32B C33B -22(18) . . . . ?
C31B C31A_a C33B O1A_a -39.0(17) . . . . ?
C31B C31A_a C33B C30A_a -37.8(11) . . . . ?
C31B C31A_a C33B C32A_a 115.3(14) . . . . ?
C31B C31A_a C33B C33A_a -175(11) . . . . ?
C31B C31A_a C33B O1B -35.6(15) . . . . ?
C31B C31A_a C33B C32B 175(4) . . . . ?
C31B C32B C33B O1A_a -41.3(18) . . . . ?
C31B C32B C33B C30A_a -29.4(9) . . . . ?
C31B C32B C33B C31A_a -3(2) . . . . ?
C31B C32B C33B C32A_a 104.1(14) . . . . ?
C31B C32B C33B C33A_a -178(6) . . . . ?
C31B C32B C33B O1B -34.2(15) . . . . ?
C32B C30A_a C31A_a C32A_a 47(3) . . . . ?
C32B C30A_a C31A_a C30B -180(4) . . . . ?
C32B C30A_a C31A_a C31B 168(3) . . . . ?
C32B C30A_a C31A_a C33B 29(3) . . . . ?
C32B C30A_a O1B Li1A_a 158(2) . . . . ?
C32B C30A_a O1B C33A_a 0.0(15) . . . . ?
C32B C30A_a O1B Li1B 159(2) . . . . ?
C32B C30A_a O1B C30B -166(3) . . . . ?
C32B C30A_a O1B C33B -5.8(12) . . . . ?
C32B C30A_a C30B O1A_a 153(7) . . . . ?
C32B C30A_a C30B C31A_a 0(3) . . . . ?
C32B C30A_a C30B O1B 150(7) . . . . ?
C32B C30A_a C30B C31B 8(5) . . . . ?
C32B C30A_a C31B C31A_a -4.5(13) . . . . ?
C32B C30A_a C31B C30B -176(3) . . . . ?
C32B C30A_a C33B O1A_a 167.3(15) . . . . ?
C32B C30A_a C33B C31A_a -11.2(11) . . . . ?
C32B C30A_a C33B C32A_a -34.1(11) . . . . ?
C32B C30A_a C33B C33A_a 147(6) . . . . ?
C32B C30A_a C33B O1B 172.3(16) . . . . ?
C32B C31A_a C32A_a C33A_a 77(4) . . . . ?
C32B C31A_a C32A_a C33B 84(4) . . . . ?
C32B C31A_a C31B C30A_a 61(17) . . . . ?
C32B C31A_a C31B C30B 64(17) . . . . ?
C32B C31A_a C33B O1A_a 146(3) . . . . ?
C32B C31A_a C33B C30A_a 147(3) . . . . ?
C32B C31A_a C33B C32A_a -59(3) . . . . ?
C32B C31A_a C33B C33A_a 10(11) . . . . ?
C32B C31A_a C33B O1B 150(3) . . . . ?
C32B C32A_a C33A_a O1A_a 58.5(15) . . . . ?
C32B C32A_a C33A_a O1B 55.0(12) . . . . ?
C32B C32A_a C33A_a C33B 42(4) . . . . ?
C32B C32A_a C33B O1A_a 79(3) . . . . ?
C32B C32A_a C33B C30A_a 42.7(10) . . . . ?
C32B C32A_a C33B C31A_a 22.1(7) . . . . ?
C32B C32A_a C33B C33A_a -138(4) . . . . ?
C32B C32A_a C33B O1B 65.0(19) . . . . ?
C32B C33A_a O1B Li1A_a -165.3(13) . . . . ?
C32B C33A_a O1B C30A_a 0.0(14) . . . . ?
C32B C33A_a O1B Li1B -166.1(14) . . . . ?
C32B C33A_a O1B C30B 7.5(18) . . . . ?
C32B C33A_a O1B C33B 17(3) . . . . ?
C32B C33A_a C33B O1A_a -143(5) . . . . ?
C32B C33A_a C33B C30A_a -127(8) . . . . ?
C32B C33A_a C33B C31A_a -5(6) . . . . ?
C32B C33A_a C33B C32A_a 55(4) . . . . ?
C32B C33A_a C33B O1B -142(6) . . . . ?
C33B O1A_a C30A_a C31A_a -1.4(14) . . . . ?
C33B O1A_a C30A_a O1B 117(22) . . . . ?
C33B O1A_a C30A_a C30B 158(3) . . . . ?
C33B O1A_a C30A_a C31B 32.0(19) . . . . ?
C33B O1A_a C30A_a C32B -9.5(11) . . . . ?
C33B O1A_a C33A_a C32A_a -13(2) . . . . ?
C33B O1A_a C33A_a O1B 2(5) . . . . ?
C33B O1A_a C33A_a C32B 16(2) . . . . ?
C33B O1A_a Li1B O2A_a -43(6) . . . . ?
C33B O1A_a Li1B O3A_a 60(5) . . . . ?
C33B O1A_a Li1B O4A_a -179(3) . . . . ?
C33B O1A_a Li1B O1B -176(10) . . . . ?
C33B O1A_a Li1B O2B -48(5) . . . . ?
C33B O1A_a Li1B O3B 62(5) . . . . ?
C33B O1A_a Li1B O4B -177(3) . . . . ?
C33B O1A_a C30B C30A_a -21(3) . . . . ?
C33B O1A_a C30B C31A_a -6.7(10) . . . . ?
C33B O1A_a C30B O1B 19(20) . . . . ?
C33B O1A_a C30B C31B 9.2(12) . . . . ?
C33B C30A_a C31A_a C32A_a 17.9(8) . . . . ?
C33B C30A_a C31A_a C30B 152(4) . . . . ?
C33B C30A_a C31A_a C31B 139.4(12) . . . . ?
C33B C30A_a C31A_a C32B -29(3) . . . . ?
C33B C30A_a O1B Li1A_a 164(3) . . . . ?
C33B C30A_a O1B C33A_a 5.8(12) . . . . ?
C33B C30A_a O1B Li1B 165(3) . . . . ?
C33B C30A_a O1B C30B -161(3) . . . . ?
C33B C30A_a C30B O1A_a 34(4) . . . . ?
C33B C30A_a C30B C31A_a -119(7) . . . . ?
C33B C30A_a C30B O1B 31(5) . . . . ?
C33B C30A_a C30B C31B -111(6) . . . . ?
C33B C30A_a C31B C31A_a -35.8(10) . . . . ?
C33B C30A_a C31B C30B 153(3) . . . . ?
C33B C30A_a C31B C32B -31.4(10) . . . . ?
C33B C30A_a C32B C31A_a 145(3) . . . . ?
C33B C30A_a C32B C32A_a 35.0(11) . . . . ?
C33B C30A_a C32B C33A_a -5.8(10) . . . . ?
C33B C30A_a C32B C31B 136.2(13) . . . . ?
C33B C31A_a C32A_a C33A_a -7.1(12) . . . . ?
C33B C31A_a C32A_a C32B -84(4) . . . . ?
C33B C31A_a C31B C30A_a 40.8(12) . . . . ?
C33B C31A_a C31B C30B 44.2(13) . . . . ?
C33B C31A_a C31B C32B -20(16) . . . . ?
C33B C31A_a C32B C30A_a -33(3) . . . . ?
C33B C31A_a C32B C32A_a 53.5(18) . . . . ?
C33B C31A_a C32B C33A_a -1.1(12) . . . . ?
C33B C31A_a C32B C31B 22(18) . . . . ?
C33B C32A_a C33A_a O1A_a 17(3) . . . . ?
C33B C32A_a C33A_a O1B 13(3) . . . . ?
C33B C32A_a C33A_a C32B -42(4) . . . . ?
C33B C32A_a C32B C30A_a -42.3(12) . . . . ?
C33B C32A_a C32B C31A_a -92(4) . . . . ?
C33B C32A_a C32B C33A_a 13.8(10) . . . . ?
C33B C32A_a C32B C31B -88.2(14) . . . . ?
C33B C33A_a O1B Li1A_a 178(3) . . . . ?
C33B C33A_a O1B C30A_a -17(3) . . . . ?
C33B C33A_a O1B Li1B 177(3) . . . . ?
C33B C33A_a O1B C30B -10(4) . . . . ?
C33B O1B Li1B O1A_a 2(5) . . . . ?
C33B O1B Li1B O2A_a -52(3) . . . . ?
C33B O1B Li1B O3A_a 63(3) . . . . ?
C33B O1B Li1B O4A_a 179.2(19) . . . . ?
C33B O1B Li1B O2B -55(3) . . . . ?
C33B O1B Li1B O3B 62(2) . . . . ?
C33B O1B Li1B O4B -178.5(18) . . . . ?
C33B O1B C30B O1A_a -159(22) . . . . ?
C33B O1B C30B C30A_a -21(3) . . . . ?
C33B O1B C30B C31A_a -5.1(12) . . . . ?
C33B O1B C30B C31B 11.1(15) . . . . ?
C34B O2A_a C34A_a C35A_a 127.4(19) . . . . ?
C34B O2A_a C34A_a O2B -80.4(18) . . . . ?
C34B O2A_a C34A_a C35B 76.2(16) . . . . ?
C34B O2A_a C34A_a C36B 145.1(18) . . . . ?
C34B O2A_a C34A_a C37B -177.9(13) . . . . ?
C34B O2A_a C37A_a C36A_a -36.0(8) . . . . ?
C34B O2A_a C37A_a C37B -98.2(6) . . . . ?
C34B O2A_a O2B Li1A_a -124.6(14) . . . . ?
C34B O2A_a O2B C34A_a 43.7(9) . . . . ?
C34B O2A_a O2B Li1B -123.2(13) . . . . ?
C34B O2A_a O2B C37B 107.7(7) . . . . ?
C34B O2A_a C37B C34A_a 1.3(7) . . . . ?
C34B O2A_a C37B C35A_a 39.1(8) . . . . ?
C34B O2A_a C37B C37A_a 112.8(6) . . . . ?
C34B O2A_a C37B O2B -54.7(12) . . . . ?
C34B O2A_a C37B C36B 37.9(9) . . . . ?
C34B C34A_a C35A_a C36A_a 63.5(19) . . . . ?
C34B C34A_a C35A_a C35B -0.8(18) . . . . ?
C34B C34A_a C35A_a C37B 140.6(18) . . . . ?
C34B C34A_a O2B Li1A_a 32(5) . . . . ?
C34B C34A_a O2B O2A_a -95.5(18) . . . . ?
C34B C34A_a O2B Li1B 49(4) . . . . ?
C34B C34A_a O2B C37B -164.6(12) . . . . ?
C34B C34A_a C35B C35A_a 179.4(14) . . . . ?
C34B C34A_a C35B C36A_a 121.1(10) . . . . ?
C34B C34A_a C35B C36B 177.3(13) . . . . ?
C34B C34A_a C36B C36A_a 45(3) . . . . ?
C34B C34A_a C36B C35B -5(2) . . . . ?
C34B C34A_a C36B C37B 134(2) . . . . ?
C34B C34A_a C37B O2A_a -3.2(19) . . . . ?
C34B C34A_a C37B C35A_a -131(2) . . . . ?
C34B C34A_a C37B C37A_a -48(2) . . . . ?
C34B C34A_a C37B O2B 23.1(18) . . . . ?
C34B C34A_a C37B C36B -141(2) . . . . ?
C34B O2B C37B O2A_a 97.3(15) . . . . ?
C34B O2B C37B C34A_a -11.1(9) . . . . ?
C34B O2B C37B C35A_a 8.8(8) . . . . ?
C34B O2B C37B C37A_a 87.5(6) . . . . ?
C34B O2B C37B C36B 2.6(9) . . . . ?
C34B C35B C36B C34A_a 1.7(9) . . . . ?
C34B C35B C36B C36A_a -114.8(6) . . . . ?
C34B C35B C36B C37B -34.7(11) . . . . ?
C35B C34A_a C35A_a C36A_a 64.3(7) . . . . ?
C35B C34A_a C35A_a C37B 141.3(10) . . . . ?
C35B C34A_a O2B Li1A_a 98(5) . . . . ?
C35B C34A_a O2B O2A_a -29(2) . . . . ?
C35B C34A_a O2B Li1B 116(3) . . . . ?
C35B C34A_a O2B C34B 66.4(18) . . . . ?
C35B C34A_a O2B C37B -98.2(14) . . . . ?
C35B C34A_a C34B O2A_a -110.3(5) . . . . ?
C35B C34A_a C34B O2B -133.8(6) . . . . ?
C35B C34A_a C36B C36A_a 49.9(5) . . . . ?
C35B C34A_a C36B C37B 138.4(9) . . . . ?
C35B C34A_a C37B O2A_a 97.3(10) . . . . ?
C35B C34A_a C37B C35A_a -30.3(8) . . . . ?
C35B C34A_a C37B C37A_a 52.7(9) . . . . ?
C35B C34A_a C37B O2B 123.7(12) . . . . ?
C35B C34A_a C37B C36B -41.0(10) . . . . ?
C35B C35A_a C36A_a C37A_a 88.7(9) . . . . ?
C35B C35A_a C36A_a C36B 149(7) . . . . ?
C35B C35A_a C37B O2A_a -7.6(13) . . . . ?
C35B C35A_a C37B C34A_a 35.6(11) . . . . ?
C35B C35A_a C37B C37A_a -54.6(11) . . . . ?
C35B C35A_a C37B O2B 16.2(13) . . . . ?
C35B C35A_a C37B C36B 167(7) . . . . ?
C35B C36A_a C37A_a O2A_a 22.1(7) . . . . ?
C35B C36A_a C37A_a C37B 62.9(5) . . . . ?
C35B C36A_a C36B C34A_a -45.8(7) . . . . ?
C35B C36A_a C36B C37B -106.3(10) . . . . ?
C35B C36B C37B O2A_a -3.7(12) . . . . ?
C35B C36B C37B C34A_a 33.1(9) . . . . ?
C35B C36B C37B C35A_a -9(5) . . . . ?
C35B C36B C37B C37A_a -50.3(9) . . . . ?
C35B C36B C37B O2B 21.1(11) . . . . ?
C36B C34A_a C35A_a C36A_a -109(4) . . . . ?
C36B C34A_a C35A_a C35B -174(5) . . . . ?
C36B C34A_a C35A_a C37B -32(4) . . . . ?
C36B C34A_a O2B Li1A_a -179(100) . . . . ?
C36B C34A_a O2B O2A_a 53(2) . . . . ?
C36B C34A_a O2B Li1B -162(3) . . . . ?
C36B C34A_a O2B C34B 149(2) . . . . ?
C36B C34A_a O2B C37B -15.7(11) . . . . ?
C36B C34A_a C34B O2A_a -106(2) . . . . ?
C36B C34A_a C34B O2B -130(2) . . . . ?
C36B C34A_a C34B C35B 4(2) . . . . ?
C36B C34A_a C35B C35A_a 2.1(16) . . . . ?
C36B C34A_a C35B C36A_a -56.2(8) . . . . ?
C36B C34A_a C35B C34B -177.3(13) . . . . ?
C36B C34A_a C37B O2A_a 138.3(9) . . . . ?
C36B C34A_a C37B C35A_a 10.6(13) . . . . ?
C36B C34A_a C37B C37A_a 93.7(8) . . . . ?
C36B C34A_a C37B O2B 164.6(10) . . . . ?
C36B C36A_a C37A_a O2A_a -33.5(8) . . . . ?
C36B C36A_a C37A_a C37B 7.3(6) . . . . ?
C36B C36A_a C35B C34A_a 52.7(10) . . . . ?
C36B C36A_a C35B C35A_a -8.8(18) . . . . ?
C36B C36A_a C35B C34B 89.7(10) . . . . ?
C37B O2A_a C34A_a C35A_a -54.8(10) . . . . ?
C37B O2A_a C34A_a O2B 97.5(17) . . . . ?
C37B O2A_a C34A_a C34B 177.9(13) . . . . ?
C37B O2A_a C34A_a C35B -105.9(10) . . . . ?
C37B O2A_a C34A_a C36B -37.0(9) . . . . ?
C37B O2A_a C37A_a C36A_a 62.2(6) . . . . ?
C37B O2A_a O2B Li1A_a 127.8(12) . . . . ?
C37B O2A_a O2B C34A_a -64.0(10) . . . . ?
C37B O2A_a O2B Li1B 129.1(11) . . . . ?
C37B O2A_a O2B C34B -107.7(7) . . . . ?
C37B O2A_a C34B C34A_a -1.9(11) . . . . ?
C37B O2A_a C34B O2B 72.8(14) . . . . ?
C37B O2A_a C34B C35B -57.5(6) . . . . ?
C37B C34A_a C35A_a C36A_a -77.0(8) . . . . ?
C37B C34A_a C35A_a C35B -141.3(10) . . . . ?
C37B C34A_a O2B Li1A_a -163(5) . . . . ?
C37B C34A_a O2B O2A_a 69.1(15) . . . . ?
C37B C34A_a O2B Li1B -146(3) . . . . ?
C37B C34A_a O2B C34B 164.6(12) . . . . ?
C37B C34A_a C34B O2A_a 2.7(16) . . . . ?
C37B C34A_a C34B O2B -20.9(16) . . . . ?
C37B C34A_a C34B C35B 112.9(19) . . . . ?
C37B C34A_a C35B C35A_a 40.9(12) . . . . ?
C37B C34A_a C35B C36A_a -17.4(10) . . . . ?
C37B C34A_a C35B C34B -138.4(15) . . . . ?
C37B C34A_a C35B C36B 38.9(10) . . . . ?
C37B C34A_a C36B C36A_a -88.5(7) . . . . ?
C37B C34A_a C36B C35B -138.4(9) . . . . ?
C37B C35A_a C36A_a C37A_a -20.9(8) . . . . ?
C37B C35A_a C36A_a C35B -109.7(12) . . . . ?
C37B C35A_a C36A_a C36B 39(5) . . . . ?
C37B C35A_a C35B C34A_a -32.2(8) . . . . ?
C37B C35A_a C35B C36A_a 79.7(9) . . . . ?
C37B C35A_a C35B C34B -31.8(12) . . . . ?
C37B C35A_a C35B C36B -19(9) . . . . ?
C37B O2B C34B O2A_a -78.2(14) . . . . ?
C37B O2B C34B C34A_a 15.3(12) . . . . ?
C37B O2B C34B C35B -25.9(8) . . . . ?
C38B Li1A_a O4A_a C42A_a -128(2) . . . . ?
C38B Li1A_a O4A_a C45A_a 84(3) . . . . ?
C38B Li1A_a O4A_a Li1B 141(14) . . . . ?
C38B Li1A_a O4A_a C42B -115(3) . . . . ?
C38B Li1A_a O4A_a C45B 73(3) . . . . ?
C38B Li1A_a O2B O2A_a 41.0(16) . . . . ?
C38B Li1A_a O2B C34A_a -88(5) . . . . ?
C38B Li1A_a O2B Li1B -131(13) . . . . ?
C38B Li1A_a O2B C34B -62.0(11) . . . . ?
C38B Li1A_a O2B C37B 111.3(11) . . . . ?
C38B Li1A_a O3B C38A_a -104.7(19) . . . . ?
C38B Li1A_a O3B C41A_a 63.4(10) . . . . ?
C38B Li1A_a O3B Li1B 170(12) . . . . ?
C38B Li1A_a O3B C41B 175(4) . . . . ?
C38B O3A_a C38A_a C39A_a 59.4(17) . . . . ?
C38B O3A_a C38A_a O3B 165(7) . . . . ?
C38B O3A_a C38A_a C40B 65.5(15) . . . . ?
C38B O3A_a C38A_a C41B 116.4(16) . . . . ?
C38B O3A_a C41A_a C40A_a -112.5(10) . . . . ?
C38B O3A_a C41A_a O3B -173(6) . . . . ?
C38B O3A_a C41A_a C39B -47.2(8) . . . . ?
C38B O3A_a C41A_a C40B -92.0(9) . . . . ?
C38B O3A_a C41A_a C41B -133.6(12) . . . . ?
C38B O3A_a C41B C38A_a -84.3(19) . . . . ?
C38B O3A_a C41B C39A_a -35(2) . . . . ?
C38B O3A_a C41B C40A_a 30(2) . . . . ?
C38B O3A_a C41B C41A_a 51.6(16) . . . . ?
C38B O3A_a C41B O3B 172(9) . . . . ?
C38B O3A_a C41B C40B -3(2) . . . . ?
C38B C41A_a O3B Li1A_a -89.1(14) . . . . ?
C38B C41A_a O3B C38A_a 81.3(9) . . . . ?
C38B C41A_a O3B Li1B -101.4(14) . . . . ?
C38B C41A_a O3B C41B 127.5(9) . . . . ?
C38B C41A_a C39B C39A_a -116.8(7) . . . . ?
C38B C41A_a C39B C40A_a -152.8(7) . . . . ?
C38B C41A_a C39B C40B -140.7(9) . . . . ?
C38B C41A_a C40B C38A_a -49.0(5) . . . . ?
C38B C41A_a C40B C39A_a -42.1(19) . . . . ?
C38B C41A_a C40B C40A_a -175.7(14) . . . . ?
C38B C41A_a C40B C39B 29.8(7) . . . . ?
C38B C41A_a C40B C41B -92.7(6) . . . . ?
C38B C41A_a C41B O3A_a -29.4(8) . . . . ?
C38B C41A_a C41B C38A_a 8.4(6) . . . . ?
C38B C41A_a C41B C39A_a 67.9(6) . . . . ?
C38B C41A_a C41B C40A_a 124.3(7) . . . . ?
C38B C41A_a C41B O3B -42.2(8) . . . . ?
C38B C41A_a C41B C40B 88.6(7) . . . . ?
C38B O3B C41B O3A_a -5(6) . . . . ?
C38B O3B C41B C38A_a -75.4(12) . . . . ?
C38B O3B C41B C39A_a -33.7(16) . . . . ?
C38B O3B C41B C40A_a 34.6(16) . . . . ?
C38B O3B C41B C41A_a 46.5(10) . . . . ?
C38B O3B C41B C40B 0.0(17) . . . . ?
C38B C39B C40B C38A_a 53.6(8) . . . . ?
C38B C39B C40B C39A_a 96.5(13) . . . . ?
C38B C39B C40B C40A_a -56.0(19) . . . . ?
C38B C39B C40B C41A_a -31.1(7) . . . . ?
C38B C39B C40B C41B 22.0(14) . . . . ?
C39B C39A_a C40A_a C41A_a 43.1(6) . . . . ?
C39B C39A_a C40A_a C40B -35(3) . . . . ?
C39B C39A_a C40A_a C41B 107.7(6) . . . . ?
C39B C39A_a C40B C38A_a 72.5(13) . . . . ?
C39B C39A_a C40B C40A_a 140(3) . . . . ?
C39B C39A_a C40B C41A_a 62.6(13) . . . . ?
C39B C39A_a C40B C41B 108.7(6) . . . . ?
C39B C39A_a C41B O3A_a 30.2(9) . . . . ?
C39B C39A_a C41B C38A_a 80.0(7) . . . . ?
C39B C39A_a C41B C40A_a -69.3(6) . . . . ?
C39B C39A_a C41B C41A_a -19.7(6) . . . . ?
C39B C39A_a C41B O3B 36.2(10) . . . . ?
C39B C39A_a C41B C40B -57.2(12) . . . . ?
C39B C40A_a C41A_a O3A_a 68.9(8) . . . . ?
C39B C40A_a C41A_a O3B 82.3(7) . . . . ?
C39B C40A_a C41A_a C38B 24.0(6) . . . . ?
C39B C40A_a C41A_a C40B 19.1(13) . . . . ?
C39B C40A_a C41A_a C41B 92.6(5) . . . . ?
C39B C40A_a C40B C38A_a -87.6(13) . . . . ?
C39B C40A_a C40B C39A_a -132(4) . . . . ?
C39B C40A_a C40B C41A_a -27.9(16) . . . . ?
C39B C40A_a C40B C41B -99.5(13) . . . . ?
C39B C40A_a C41B O3A_a -42.2(8) . . . . ?
C39B C40A_a C41B C38A_a 20.1(6) . . . . ?
C39B C40A_a C41B C39A_a 49.6(6) . . . . ?
C39B C40A_a C41B C41A_a -62.5(4) . . . . ?
C39B C40A_a C41B O3B -50.3(9) . . . . ?
C39B C40A_a C41B C40B 37.7(12) . . . . ?
C39B C41A_a O3B Li1A_a -135.8(13) . . . . ?
C39B C41A_a O3B C38A_a 34.6(8) . . . . ?
C39B C41A_a O3B Li1B -148.0(13) . . . . ?
C39B C41A_a O3B C38B -46.7(5) . . . . ?
C39B C41A_a O3B C41B 80.8(6) . . . . ?
C39B C41A_a C38B Li1A_a 146.8(8) . . . . ?
C39B C41A_a C38B O3A_a 114.7(12) . . . . ?
C39B C41A_a C38B O3B 112.7(9) . . . . ?
C39B C41A_a C40B C38A_a -78.9(6) . . . . ?
C39B C41A_a C40B C39A_a -71.9(17) . . . . ?
C39B C41A_a C40B C40A_a 154.5(18) . . . . ?
C39B C41A_a C40B C41B -122.5(9) . . . . ?
C39B C41A_a C41B O3A_a -80.0(8) . . . . ?
C39B C41A_a C41B C38A_a -42.2(5) . . . . ?
C39B C41A_a C41B C39A_a 17.3(5) . . . . ?
C39B C41A_a C41B C40A_a 73.7(5) . . . . ?
C39B C41A_a C41B O3B -92.8(8) . . . . ?
C39B C41A_a C41B C40B 37.9(6) . . . . ?
C39B C40B C41B O3A_a -12.8(14) . . . . ?
C39B C40B C41B C38A_a 46.8(11) . . . . ?
C39B C40B C41B C39A_a 82.9(13) . . . . ?
C39B C40B C41B C40A_a -117(2) . . . . ?
C39B C40B C41B C41A_a -55.5(10) . . . . ?
C39B C40B C41B O3B -13.9(16) . . . . ?
C40B C38A_a C39A_a C40A_a 18.4(13) . . . . ?
C40B C38A_a C39A_a C39B -57.3(15) . . . . ?
C40B C38A_a C39A_a C41B 44.2(16) . . . . ?
C40B C38A_a O3B Li1A_a -179.0(13) . . . . ?
C40B C38A_a O3B C41A_a 10.9(8) . . . . ?
C40B C38A_a O3B Li1B -166.5(13) . . . . ?
C40B C38A_a O3B C38B 68.6(10) . . . . ?
C40B C38A_a O3B C41B -46.5(6) . . . . ?
C40B C38A_a C41B O3A_a 97.9(9) . . . . ?
C40B C38A_a C41B C39A_a -21.3(9) . . . . ?
C40B C38A_a C41B C40A_a 9.5(9) . . . . ?
C40B C38A_a C41B C41A_a 65.2(7) . . . . ?
C40B C38A_a C41B O3B 111.4(9) . . . . ?
C40B C39A_a C40A_a C41A_a 78(3) . . . . ?
C40B C39A_a C40A_a C39B 35(3) . . . . ?
C40B C39A_a C40A_a C41B 143(3) . . . . ?
C40B C39A_a C39B C40A_a -12.5(11) . . . . ?
C40B C39A_a C39B C41A_a -46.2(12) . . . . ?
C40B C39A_a C39B C38B -93.2(13) . . . . ?
C40B C39A_a C41B O3A_a 87.4(15) . . . . ?
C40B C39A_a C41B C38A_a 137.2(15) . . . . ?
C40B C39A_a C41B C40A_a -12.1(13) . . . . ?
C40B C39A_a C41B C41A_a 37.5(13) . . . . ?
C40B C39A_a C41B O3B 93.4(16) . . . . ?
C40B C40A_a C41A_a O3A_a 49.8(16) . . . . ?
C40B C40A_a C41A_a O3B 63.2(16) . . . . ?
C40B C40A_a C41A_a C38B 4.9(16) . . . . ?
C40B C40A_a C41A_a C39B -19.1(13) . . . . ?
C40B C40A_a C41A_a C41B 73.5(13) . . . . ?
C40B C40A_a C41B O3A_a -80.0(15) . . . . ?
C40B C40A_a C41B C38A_a -17.6(15) . . . . ?
C40B C40A_a C41B C39A_a 11.9(14) . . . . ?
C40B C40A_a C41B C41A_a -100.2(14) . . . . ?
C40B C40A_a C41B O3B -88.1(15) . . . . ?
C40B C41A_a O3B Li1A_a 178.1(14) . . . . ?
C40B C41A_a O3B C38A_a -11.5(8) . . . . ?
C40B C41A_a O3B Li1B 165.9(13) . . . . ?
C40B C41A_a O3B C38B -92.7(7) . . . . ?
C40B C41A_a O3B C41B 34.8(6) . . . . ?
C40B C41A_a C38B Li1A_a 119.7(8) . . . . ?
C40B C41A_a C38B O3A_a 87.7(12) . . . . ?
C40B C41A_a C38B O3B 85.7(9) . . . . ?
C40B C41A_a C38B C39B -27.1(6) . . . . ?
C40B C41A_a C39B C39A_a 23.9(7) . . . . ?
C40B C41A_a C39B C40A_a -12.0(8) . . . . ?
C40B C41A_a C39B C38B 140.7(9) . . . . ?
C40B C41A_a C41B O3A_a -118.0(10) . . . . ?
C40B C41A_a C41B C38A_a -80.2(6) . . . . ?
C40B C41A_a C41B C39A_a -20.7(6) . . . . ?
C40B C41A_a C41B C40A_a 35.8(5) . . . . ?
C40B C41A_a C41B O3B -130.8(10) . . . . ?
C41B O3A_a C38A_a C39A_a -57.0(7) . . . . ?
C41B O3A_a C38A_a O3B 49(6) . . . . ?
C41B O3A_a C38A_a C40B -50.8(5) . . . . ?
C41B O3A_a C41A_a C40A_a 21.1(8) . . . . ?
C41B O3A_a C41A_a O3B -40(5) . . . . ?
C41B O3A_a C41A_a C38B 133.6(12) . . . . ?
C41B O3A_a C41A_a C39B 86.4(6) . . . . ?
C41B O3A_a C41A_a C40B 41.6(6) . . . . ?
C41B O3A_a C38B Li1A_a -172(3) . . . . ?
C41B O3A_a C38B C41A_a -51.3(15) . . . . ?
C41B O3A_a C38B O3B -24(25) . . . . ?
C41B O3A_a C38B C39B 16(2) . . . . ?
C41B C38A_a C39A_a C40A_a -25.8(6) . . . . ?
C41B C38A_a C39A_a C39B -101.5(5) . . . . ?
C41B C38A_a C39A_a C40B -44.2(16) . . . . ?
C41B C38A_a O3B Li1A_a -132.5(13) . . . . ?
C41B C38A_a O3B C41A_a 57.5(9) . . . . ?
C41B C38A_a O3B Li1B -119.9(13) . . . . ?
C41B C38A_a O3B C38B 115.1(12) . . . . ?
C41B C38A_a C40B C39A_a 125(2) . . . . ?
C41B C38A_a C40B C40A_a -16.3(14) . . . . ?
C41B C38A_a C40B C41A_a -63.8(6) . . . . ?
C41B C38A_a C40B C39B -134.3(10) . . . . ?
C41B C39A_a C40A_a C41A_a -64.6(6) . . . . ?
C41B C39A_a C40A_a C39B -107.7(6) . . . . ?
C41B C39A_a C40A_a C40B -143(3) . . . . ?
C41B C39A_a C39B C40A_a 52.6(5) . . . . ?
C41B C39A_a C39B C41A_a 18.9(5) . . . . ?
C41B C39A_a C39B C38B -28.1(8) . . . . ?
C41B C39A_a C39B C40B 65.1(11) . . . . ?
C41B C39A_a C40B C38A_a -36.2(11) . . . . ?
C41B C39A_a C40B C40A_a 32(3) . . . . ?
C41B C39A_a C40B C41A_a -46.1(13) . . . . ?
C41B C39A_a C40B C39B -108.7(6) . . . . ?
C41B C40A_a C41A_a O3A_a -23.7(8) . . . . ?
C41B C40A_a C41A_a O3B -10.3(7) . . . . ?
C41B C40A_a C41A_a C38B -68.6(7) . . . . ?
C41B C40A_a C41A_a C39B -92.6(5) . . . . ?
C41B C40A_a C41A_a C40B -73.5(13) . . . . ?
C41B C40A_a C40B C38A_a 11.9(10) . . . . ?
C41B C40A_a C40B C39A_a -33(3) . . . . ?
C41B C40A_a C40B C41A_a 71.6(6) . . . . ?
C41B C40A_a C40B C39B 99.5(13) . . . . ?
C41B C41A_a O3B Li1A_a 143.4(16) . . . . ?
C41B C41A_a O3B C38A_a -46.2(7) . . . . ?
C41B C41A_a O3B Li1B 131.1(15) . . . . ?
C41B C41A_a O3B C38B -127.5(9) . . . . ?
C41B C41A_a C38B Li1A_a 71.1(7) . . . . ?
C41B C41A_a C38B O3A_a 39.0(11) . . . . ?
C41B C41A_a C38B O3B 37.0(8) . . . . ?
C41B C41A_a C38B C39B -75.7(5) . . . . ?
C41B C41A_a C39B C39A_a -16.1(5) . . . . ?
C41B C41A_a C39B C40A_a -52.0(4) . . . . ?
C41B C41A_a C39B C38B 100.8(6) . . . . ?
C41B C41A_a C39B C40B -40.0(7) . . . . ?
C41B C41A_a C40B C38A_a 43.7(5) . . . . ?
C41B C41A_a C40B C39A_a 50.6(19) . . . . ?
C41B C41A_a C40B C40A_a -83.0(13) . . . . ?
C41B C41A_a C40B C39B 122.5(9) . . . . ?
C41B O3B C38B Li1A_a -176(2) . . . . ?
C41B O3B C38B O3A_a 154(27) . . . . ?
C41B O3B C38B C41A_a -54.5(12) . . . . ?
C41B O3B C38B C39B 13.0(16) . . . . ?
C42B O4A_a C42A_a C43A_a 84(9) . . . . ?
C42B O4A_a C42A_a O4B 139(20) . . . . ?
C42B O4A_a C42A_a C43B 69(9) . . . . ?
C42B O4A_a C45A_a C44A_a -23(2) . . . . ?
C42B O4A_a C45A_a O4B -64(18) . . . . ?
C42B O4A_a C45A_a C44B 13(2) . . . . ?
C42B O4A_a C45B C44A_a -35(2) . . . . ?
C42B O4A_a C45B O4B -68(17) . . . . ?
C42B O4A_a C45B C44B -1(3) . . . . ?
C42B C43A_a C44A_a C45A_a -22.5(16) . . . . ?
C42B C43A_a C44A_a C43B -99(6) . . . . ?
C42B C43A_a C44A_a C44B -80.1(13) . . . . ?
C42B C43A_a C44A_a C45B -26.8(14) . . . . ?
C42B C43A_a C44B C44A_a 113.6(13) . . . . ?
C42B C43A_a C44B C45A_a 45.5(16) . . . . ?
C42B C43A_a C44B C43B -78(4) . . . . ?
C42B C43A_a C44B C45B 34.3(15) . . . . ?
C42B O4B C45B O4A_a 101(19) . . . . ?
C42B O4B C45B C44A_a -47(2) . . . . ?
C42B O4B C45B C44B -15(3) . . . . ?
C42B C43B C44B C43A_a 84(4) . . . . ?
C42B C43B C44B C44A_a 94.0(10) . . . . ?
C42B C43B C44B C45A_a 21.9(15) . . . . ?
C42B C43B C44B C45B 10.7(14) . . . . ?
C43B C42A_a C43A_a C44A_a 144(4) . . . . ?
C43B C42A_a C43A_a C42B 42(10) . . . . ?
C43B C42A_a C43A_a C44B 100(4) . . . . ?
C43B C42A_a O4B Li1A_a 176(2) . . . . ?
C43B C42A_a O4B C45A_a -9(3) . . . . ?
C43B C42A_a O4B Li1B -173.0(19) . . . . ?
C43B C42A_a O4B C42B 72(9) . . . . ?
C43B C42A_a O4B C45B 2(3) . . . . ?
C43B C44A_a C45A_a O4A_a 38.4(18) . . . . ?
C43B C44A_a C45A_a O4B 43.4(19) . . . . ?
C43B C44A_a C45A_a C44B -57.6(9) . . . . ?
C43B C44A_a C44B C43A_a 3.3(12) . . . . ?
C43B C44A_a C44B C45A_a 118.9(10) . . . . ?
C43B C44A_a C44B C45B 112.6(9) . . . . ?
C43B C44A_a C45B O4A_a 49.3(18) . . . . ?
C43B C44A_a C45B O4B 54.0(19) . . . . ?
C43B C44A_a C45B C44B -60.2(9) . . . . ?
C43B C44B C45B O4A_a -7(2) . . . . ?
C43B C44B C45B C44A_a 74.3(11) . . . . ?
C43B C44B C45B O4B 2(2) . . . . ?
C44B C43A_a C44A_a C45A_a 57.6(10) . . . . ?
C44B C43A_a C44A_a C43B -18(6) . . . . ?
C44B C43A_a C44A_a C45B 53.3(9) . . . . ?
C44B C43A_a C42B O4A_a -35(2) . . . . ?
C44B C43A_a C42B O4B -41.1(19) . . . . ?
C44B C43A_a C42B C43B 98(4) . . . . ?
C44B C44A_a C45A_a O4A_a 96.0(19) . . . . ?
C44B C44A_a C45A_a O4B 101.0(19) . . . . ?
C44B C44A_a C43B C42A_a -101.8(13) . . . . ?
C44B C44A_a C43B C42B -91.2(12) . . . . ?
C44B C44A_a C45B O4A_a 109(2) . . . . ?
C44B C44A_a C45B O4B 114(2) . . . . ?
C44B C45A_a O4B Li1A_a -171(2) . . . . ?
C44B C45A_a O4B C42A_a 15(3) . . . . ?
C44B C45A_a O4B Li1B 178(2) . . . . ?
C44B C45A_a O4B C42B 1(3) . . . . ?
C44B C45A_a O4B C45B -72(6) . . . . ?
C45B O4A_a C42A_a C43A_a 4(3) . . . . ?
C45B O4A_a C42A_a O4B 59(16) . . . . ?
C45B O4A_a C42A_a C43B -11(3) . . . . ?
C45B O4A_a C45A_a C44A_a -105(7) . . . . ?
C45B O4A_a C45A_a O4B -145(21) . . . . ?
C45B O4A_a C45A_a C44B -68(7) . . . . ?
C45B O4A_a C42B C43A_a 21(2) . . . . ?
C45B O4A_a C42B O4B 65(16) . . . . ?
C45B O4A_a C42B C43B 9(3) . . . . ?
C45B C44A_a C45A_a O4A_a 58(7) . . . . ?
C45B C44A_a C45A_a O4B 63(7) . . . . ?
C45B C44A_a C45A_a C44B -38(7) . . . . ?
C45B C44A_a C43B C42A_a -50.7(12) . . . . ?
C45B C44A_a C43B C42B -40.1(11) . . . . ?
C45B C44A_a C43B C44B 51.1(9) . . . . ?
C45B C44A_a C44B C43A_a -109.3(10) . . . . ?
C45B C44A_a C44B C45A_a 6.3(13) . . . . ?
C45B C44A_a C44B C43B -112.6(9) . . . . ?
C45B O4B C42B O4A_a -104(18) . . . . ?
C45B O4B C42B C43A_a 34(3) . . . . ?
C45B O4B C42B C43B 23(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1424301'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_audit_creation_date             2015-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H47 N2 Rh'
_chemical_formula_sum            'C37 H47 N2 Rh'
_chemical_formula_weight         622.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1513(4)
_cell_length_b                   10.3881(4)
_cell_length_c                   18.6509(8)
_cell_angle_alpha                74.3931(17)
_cell_angle_beta                 87.7389(18)
_cell_angle_gamma                64.9866(17)
_cell_volume                     1541.89(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.277
_cell_measurement_theta_min      2.465
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0449 before and 0.0386 after correction.
The Ratio of minimum to maximum transmission is 0.9447.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31630
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.529
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6069
_reflns_number_total             7019
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7019
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+0.9016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A} sigma for
1-2: 0.02, 1-3: 0.04
as
{C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B, C13B}
{C14A, C15A, N1A, C16A, C17A, N2A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C14B, C15B, N1B, C16B, C17B, N2B}
4. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=
 Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(C14B)=
 Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(N1B)=Sof(H1BA)=Sof(C16B)=
 Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(N2B)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=
 Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(N1A)=Sof(H1AA)=Sof(C16A)=
 Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(N2A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C30(H30), C31(H31), C34(H34), C35(H35), C1A(H1A),
 N1A(H1AA), C1B(H1B), N1B(H1BA)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C36(H36A,H36B), C37(H37A,H37B), C14A(H14A,
 H14B), C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B), C14B(H14C,H14D),
 C15B(H15C,H15D), C16B(H16C,H16D), C17B(H17C,H17D)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
 C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C3B(H3B), C4B(H4B), C5B(H5B),
 C6B(H6B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Rh1 Rh 0.31497(2) 0.35677(2) 0.27452(2) 0.02611(6) Uani 1 1 d . . . . .
C18 C 0.2352(2) 0.2919(2) 0.13144(10) 0.0235(4) Uani 1 1 d . . . . .
C19 C 0.3684(2) 0.1929(2) 0.10329(10) 0.0260(4) Uani 1 1 d . . . . .
C20 C 0.3438(2) 0.1034(2) 0.06629(10) 0.0272(4) Uani 1 1 d . . . . .
H20 H 0.4334 0.0364 0.0476 0.033 Uiso 1 1 calc R . . . .
C21 C 0.1920(3) 0.1093(2) 0.05591(10) 0.0280(4) Uani 1 1 d . . . . .
H21 H 0.1771 0.0489 0.0293 0.034 Uiso 1 1 calc R . . . .
C22 C 0.0629(2) 0.2034(2) 0.08455(10) 0.0269(4) Uani 1 1 d . . . . .
H22 H -0.0410 0.2063 0.0781 0.032 Uiso 1 1 calc R . . . .
C23 C 0.0810(2) 0.2945(2) 0.12270(10) 0.0241(4) Uani 1 1 d . . . . .
C24 C -0.0664(3) 0.3975(2) 0.15226(12) 0.0375(5) Uani 1 1 d . . . . .
H24 H -0.0292 0.4465 0.1821 0.045 Uiso 1 1 calc R . . . .
C25 C -0.1859(3) 0.5190(3) 0.08703(14) 0.0628(9) Uani 1 1 d . . . . .
H25A H -0.1321 0.5760 0.0565 0.094 Uiso 1 1 calc GR . . . .
H25B H -0.2798 0.5850 0.1070 0.094 Uiso 1 1 calc GR . . . .
H25C H -0.2218 0.4731 0.0562 0.094 Uiso 1 1 calc GR . . . .
C26 C -0.1538(3) 0.3158(3) 0.20302(13) 0.0468(6) Uani 1 1 d . . . . .
H26A H -0.2027 0.2769 0.1734 0.070 Uiso 1 1 calc GR . . . .
H26B H -0.2385 0.3842 0.2259 0.070 Uiso 1 1 calc GR . . . .
H26C H -0.0761 0.2338 0.2423 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.5356(3) 0.1889(3) 0.10899(13) 0.0395(5) Uani 1 1 d . . . . .
H27 H 0.5347 0.2471 0.1440 0.047 Uiso 1 1 calc R . . . .
C28 C 0.5736(3) 0.2630(3) 0.03220(15) 0.0595(8) Uani 1 1 d . . . . .
H28A H 0.5744 0.2081 -0.0032 0.089 Uiso 1 1 calc GR . . . .
H28B H 0.6799 0.2631 0.0366 0.089 Uiso 1 1 calc GR . . . .
H28C H 0.4907 0.3650 0.0142 0.089 Uiso 1 1 calc GR . . . .
C29 C 0.6709(3) 0.0318(3) 0.13876(14) 0.0507(7) Uani 1 1 d . . . . .
H29A H 0.6488 -0.0147 0.1884 0.076 Uiso 1 1 calc GR . . . .
H29B H 0.7748 0.0369 0.1421 0.076 Uiso 1 1 calc GR . . . .
H29C H 0.6752 -0.0268 0.1047 0.076 Uiso 1 1 calc GR . . . .
C30 C 0.4119(3) 0.1216(2) 0.30872(11) 0.0306(5) Uani 1 1 d . . . . .
H30 H 0.4476 0.0746 0.2670 0.037 Uiso 1 1 calc R . . . .
C31 C 0.2461(3) 0.1813(2) 0.31383(11) 0.0304(5) Uani 1 1 d . . . . .
H31 H 0.1845 0.1693 0.2750 0.036 Uiso 1 1 calc R . . . .
C32 C 0.1634(3) 0.1915(2) 0.38508(12) 0.0373(5) Uani 1 1 d . . . . .
H32A H 0.1768 0.0916 0.4141 0.045 Uiso 1 1 calc R . . . .
H32B H 0.0461 0.2548 0.3724 0.045 Uiso 1 1 calc R . . . .
C33 C 0.2308(3) 0.2552(2) 0.43373(12) 0.0377(5) Uani 1 1 d . . . . .
H33A H 0.1441 0.3080 0.4627 0.045 Uiso 1 1 calc R . . . .
H33B H 0.3189 0.1730 0.4697 0.045 Uiso 1 1 calc R . . . .
C34 C 0.2960(3) 0.3616(2) 0.38716(11) 0.0348(5) Uani 1 1 d . . . . .
H34 H 0.2430 0.4634 0.3937 0.042 Uiso 1 1 calc R . . . .
C35 C 0.4574(3) 0.3177(2) 0.37087(11) 0.0367(5) Uani 1 1 d . . . . .
H35 H 0.4982 0.3943 0.3679 0.044 Uiso 1 1 calc R . . . .
C36 C 0.5879(3) 0.1605(3) 0.39409(13) 0.0423(6) Uani 1 1 d . . . . .
H36A H 0.6183 0.1317 0.4484 0.051 Uiso 1 1 calc R . . . .
H36B H 0.6851 0.1561 0.3676 0.051 Uiso 1 1 calc R . . . .
C37 C 0.5339(3) 0.0501(2) 0.37711(12) 0.0373(5) Uani 1 1 d . . . . .
H37A H 0.6296 -0.0344 0.3683 0.045 Uiso 1 1 calc R . . . .
H37B H 0.4845 0.0113 0.4209 0.045 Uiso 1 1 calc R . . . .
C1A_a C 0.4065(6) 0.8225(5) 0.2455(2) 0.0200(9) Uani 0.629(2) 1 d D . P A 1
H1A_a H 0.4032 0.9228 0.2231 0.024 Uiso 0.629(2) 1 calc R . P A 1
C2A_a C 0.2678(6) 0.8389(5) 0.2948(2) 0.0227(9) Uani 0.629(2) 1 d D . P A 1
C3A_a C 0.1036(4) 0.9111(3) 0.27377(19) 0.0296(7) Uani 0.629(2) 1 d D . P A 1
H3A_a H 0.0646 0.9604 0.2228 0.035 Uiso 0.629(2) 1 calc R . P A 1
C4A_a C -0.0033(5) 0.9100(4) 0.3287(3) 0.0378(9) Uani 0.629(2) 1 d D . P A 1
H4A_a H -0.1165 0.9574 0.3151 0.045 Uiso 0.629(2) 1 calc R . P A 1
C5A_a C 0.0529(5) 0.8411(5) 0.4028(3) 0.0402(10) Uani 0.629(2) 1 d D . P A 1
H5A_a H -0.0220 0.8423 0.4396 0.048 Uiso 0.629(2) 1 calc R . P A 1
C6A_a C 0.2191(5) 0.7693(4) 0.4244(2) 0.0357(9) Uani 0.629(2) 1 d D . P A 1
H6A_a H 0.2573 0.7199 0.4755 0.043 Uiso 0.629(2) 1 calc R . P A 1
C7A_a C 0.3285(9) 0.7711(12) 0.3698(4) 0.0280(16) Uani 0.629(2) 1 d D . P A 1
C8A_a C 0.5047(7) 0.7012(10) 0.3734(3) 0.0242(13) Uani 0.629(2) 1 d D . P A 1
C9A_a C 0.6179(4) 0.6194(4) 0.4355(2) 0.0346(8) Uani 0.629(2) 1 d D . P A 1
H9A_a H 0.5845 0.6011 0.4846 0.042 Uiso 0.629(2) 1 calc R . P A 1
C10A_a C 0.7794(5) 0.5662(4) 0.4228(2) 0.0406(9) Uani 0.629(2) 1 d D . P A 1
H10A_a H 0.8584 0.5099 0.4641 0.049 Uiso 0.629(2) 1 calc R . P A 1
C11A_a C 0.8296(5) 0.5926(4) 0.3516(2) 0.0379(9) Uani 0.629(2) 1 d D . P A 1
H11A_a H 0.9418 0.5535 0.3445 0.046 Uiso 0.629(2) 1 calc R . P A 1
C12A_a C 0.7156(6) 0.6768(5) 0.2899(3) 0.0293(10) Uani 0.629(2) 1 d D . P A 1
H12A_a H 0.7492 0.6951 0.2408 0.035 Uiso 0.629(2) 1 calc R . P A 1
C13A_a C 0.5534(4) 0.7326(3) 0.30180(17) 0.0214(6) Uani 0.629(2) 1 d D . P A 1
C14A_a C 0.4089(4) 0.7541(3) 0.18160(16) 0.0228(6) Uani 0.629(2) 1 d D . P A 1
H14A_a H 0.3094 0.8187 0.1477 0.027 Uiso 0.629(2) 1 calc R . P A 1
H14B_a H 0.5023 0.7526 0.1526 0.027 Uiso 0.629(2) 1 calc R . P A 1
C15A_a C 0.4199(4) 0.5976(3) 0.20649(17) 0.0218(6) Uani 0.629(2) 1 d D . P A 1
H15A_a H 0.4536 0.5527 0.1646 0.026 Uiso 0.629(2) 1 calc R . P A 1
H15B_a H 0.5055 0.5380 0.2482 0.026 Uiso 0.629(2) 1 calc R . P A 1
N1A_a N 0.2665(5) 0.5880(6) 0.2313(3) 0.0169(10) Uani 0.629(2) 1 d D . P A 1
H1AA_a H 0.2261 0.6393 0.2711 0.020 Uiso 0.629(2) 1 calc R . P A 1
C16A_a C 0.1382(4) 0.6508(3) 0.16903(18) 0.0263(7) Uani 0.629(2) 1 d D . P A 1
H16A_a H 0.1285 0.7489 0.1391 0.032 Uiso 0.629(2) 1 calc R . P A 1
H16B_a H 0.0329 0.6634 0.1893 0.032 Uiso 0.629(2) 1 calc R . P A 1
C17A_a C 0.1819(5) 0.5466(4) 0.1201(2) 0.0252(8) Uani 0.629(2) 1 d D . P A 1
H17A_a H 0.0863 0.5720 0.0868 0.030 Uiso 0.629(2) 1 calc R . P A 1
H17B_a H 0.2688 0.5554 0.0888 0.030 Uiso 0.629(2) 1 calc R . P A 1
N2A_a N 0.2365(7) 0.3963(6) 0.1683(5) 0.0216(13) Uani 0.629(2) 1 d D . P A 1
C1B_b C 0.2431(9) 0.8765(8) 0.2630(4) 0.0216(16) Uani 0.371(2) 1 d D . P A 2
H1B_b H 0.2218 0.9827 0.2423 0.026 Uiso 0.371(2) 1 calc R . P A 2
C2B_b C 0.1897(7) 0.8565(6) 0.3406(3) 0.0258(12) Uani 0.371(2) 1 d D . P A 2
C3B_b C 0.0357(8) 0.9077(9) 0.3653(4) 0.0286(14) Uani 0.371(2) 1 d D . P A 2
H3B_b H -0.0564 0.9664 0.3303 0.034 Uiso 0.371(2) 1 calc R . P A 2
C4B_b C 0.0174(9) 0.8726(8) 0.4409(4) 0.0425(16) Uani 0.371(2) 1 d D . P A 2
H4B_b H -0.0877 0.9095 0.4579 0.051 Uiso 0.371(2) 1 calc R . P A 2
C5B_b C 0.1498(8) 0.7847(8) 0.4920(3) 0.0455(17) Uani 0.371(2) 1 d D . P A 2
H5B_b H 0.1350 0.7615 0.5439 0.055 Uiso 0.371(2) 1 calc R . P A 2
C6B_b C 0.3037(8) 0.7301(7) 0.4687(3) 0.0379(15) Uani 0.371(2) 1 d D . P A 2
H6B_b H 0.3955 0.6724 0.5038 0.045 Uiso 0.371(2) 1 calc R . P A 2
C7B_b C 0.3210(12) 0.762(2) 0.3920(6) 0.028(3) Uani 0.371(2) 1 d D . P A 2
C8B_b C 0.4681(14) 0.7249(18) 0.3534(5) 0.037(3) Uani 0.371(2) 1 d D . P A 2
C9B_b C 0.6299(10) 0.6385(7) 0.3788(4) 0.0418(16) Uani 0.371(2) 1 d D . P A 2
H9B_b H 0.6617 0.5950 0.4308 0.050 Uiso 0.371(2) 1 calc R . P A 2
C10B_b C 0.7476(10) 0.6162(9) 0.3254(6) 0.041(2) Uani 0.371(2) 1 d D . P A 2
H10B_b H 0.8589 0.5580 0.3421 0.049 Uiso 0.371(2) 1 calc R . P A 2
C11B_b C 0.7030(9) 0.6776(8) 0.2501(5) 0.0401(18) Uani 0.371(2) 1 d D . P A 2
H11B_b H 0.7833 0.6625 0.2154 0.048 Uiso 0.371(2) 1 calc R . P A 2
C12B_b C 0.5378(7) 0.7632(6) 0.2242(3) 0.0326(13) Uani 0.371(2) 1 d D . P A 2
H12B_b H 0.5053 0.8042 0.1723 0.039 Uiso 0.371(2) 1 calc R . P A 2
C13B_b C 0.4260(9) 0.7853(8) 0.2758(4) 0.0229(17) Uani 0.371(2) 1 d D . P A 2
C14B_b C 0.1470(6) 0.8407(5) 0.2102(3) 0.0221(11) Uani 0.371(2) 1 d D . P A 2
H14C_b H 0.0314 0.9107 0.2061 0.027 Uiso 0.371(2) 1 calc R . P A 2
H14D_b H 0.1859 0.8577 0.1598 0.027 Uiso 0.371(2) 1 calc R . P A 2
C15B_b C 0.1604(7) 0.6826(6) 0.2351(3) 0.0218(11) Uani 0.371(2) 1 d D . P A 2
H15C_b H 0.1337 0.6618 0.2877 0.026 Uiso 0.371(2) 1 calc R . P A 2
H15D_b H 0.0782 0.6774 0.2046 0.026 Uiso 0.371(2) 1 calc R . P A 2
N1B_b N 0.3221(8) 0.5640(12) 0.2295(5) 0.0180(18) Uani 0.371(2) 1 d D U P A 2
H1BA_b H 0.4074 0.5696 0.2587 0.022 Uiso 0.371(2) 1 calc R . P A 2
C16B_b C 0.3631(7) 0.5740(6) 0.1515(3) 0.0281(12) Uani 0.371(2) 1 d D . P A 2
H16C_b H 0.4807 0.5157 0.1504 0.034 Uiso 0.371(2) 1 calc R . P A 2
H16D_b H 0.3349 0.6783 0.1238 0.034 Uiso 0.371(2) 1 calc R . P A 2
C17B_b C 0.2697(10) 0.5148(7) 0.1149(3) 0.0305(15) Uani 0.371(2) 1 d D . P A 2
H17C_b H 0.1539 0.5853 0.1053 0.037 Uiso 0.371(2) 1 calc R . P A 2
H17D_b H 0.3126 0.5006 0.0666 0.037 Uiso 0.371(2) 1 calc R . P A 2
N2B_b N 0.2884(11) 0.3734(11) 0.1658(8) 0.018(2) Uani 0.371(2) 1 d D . 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
Rh1 C30 2.1294(19) . ?
Rh1 C31 2.1144(18) . ?
Rh1 C34 2.113(2) . ?
Rh1 C35 2.107(2) . ?
Rh1 N1A_a 2.168(6) . ?
Rh1 N2A_a 2.008(9) . ?
Rh1 N1B_b 2.117(11) . ?
Rh1 N2B_b 2.003(15) . ?
C18 C19 1.413(3) . ?
C18 C23 1.416(3) . ?
C18 N2A_a 1.436(8) . ?
C18 N2B_b 1.425(14) . ?
C19 C20 1.388(3) . ?
C19 C27 1.521(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 C24 1.518(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.543(3) . ?
C24 C26 1.529(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 H27 1.0000 . ?
C27 C28 1.536(3) . ?
C27 C29 1.536(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.385(3) . ?
C30 C37 1.525(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.510(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.535(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.527(3) . ?
C34 H34 1.0000 . ?
C34 C35 1.397(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.513(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.533(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C1A_a H1A_a 1.0000 . ?
C1A_a C2A_a 1.516(6) . ?
C1A_a C13A_a 1.518(5) . ?
C1A_a C14A_a 1.538(5) . ?
C2A_a C3A_a 1.382(6) . ?
C2A_a C7A_a 1.400(7) . ?
C3A_a H3A_a 0.9500 . ?
C3A_a C4A_a 1.390(5) . ?
C4A_a H4A_a 0.9500 . ?
C4A_a C5A_a 1.377(6) . ?
C5A_a H5A_a 0.9500 . ?
C5A_a C6A_a 1.400(6) . ?
C6A_a H6A_a 0.9500 . ?
C6A_a C7A_a 1.403(7) . ?
C7A_a C8A_a 1.458(8) . ?
C8A_a C9A_a 1.399(7) . ?
C8A_a C13A_a 1.389(6) . ?
C9A_a H9A_a 0.9500 . ?
C9A_a C10A_a 1.377(5) . ?
C10A_a H10A_a 0.9500 . ?
C10A_a C11A_a 1.384(6) . ?
C11A_a H11A_a 0.9500 . ?
C11A_a C12A_a 1.399(6) . ?
C12A_a H12A_a 0.9500 . ?
C12A_a C13A_a 1.380(5) . ?
C14A_a H14A_a 0.9900 . ?
C14A_a H14B_a 0.9900 . ?
C14A_a C15A_a 1.526(4) . ?
C15A_a H15A_a 0.9900 . ?
C15A_a H15B_a 0.9900 . ?
C15A_a N1A_a 1.496(5) . ?
N1A_a H1AA_a 1.0000 . ?
N1A_a C16A_a 1.484(5) . ?
C16A_a H16A_a 0.9900 . ?
C16A_a H16B_a 0.9900 . ?
C16A_a C17A_a 1.516(5) . ?
C17A_a H17A_a 0.9900 . ?
C17A_a H17B_a 0.9900 . ?
C17A_a N2A_a 1.455(7) . ?
C1B_b H1B_b 1.0000 . ?
C1B_b C2B_b 1.500(8) . ?
C1B_b C13B_b 1.525(10) . ?
C1B_b C14B_b 1.557(9) . ?
C2B_b C3B_b 1.388(8) . ?
C2B_b C7B_b 1.383(11) . ?
C3B_b H3B_b 0.9500 . ?
C3B_b C4B_b 1.381(9) . ?
C4B_b H4B_b 0.9500 . ?
C4B_b C5B_b 1.378(9) . ?
C5B_b H5B_b 0.9500 . ?
C5B_b C6B_b 1.380(9) . ?
C6B_b H6B_b 0.9500 . ?
C6B_b C7B_b 1.397(10) . ?
C7B_b C8B_b 1.453(12) . ?
C8B_b C9B_b 1.388(10) . ?
C8B_b C13B_b 1.409(10) . ?
C9B_b H9B_b 0.9500 . ?
C9B_b C10B_b 1.427(10) . ?
C10B_b H10B_b 0.9500 . ?
C10B_b C11B_b 1.374(10) . ?
C11B_b H11B_b 0.9500 . ?
C11B_b C12B_b 1.415(9) . ?
C12B_b H12B_b 0.9500 . ?
C12B_b C13B_b 1.366(9) . ?
C14B_b H14C_b 0.9900 . ?
C14B_b H14D_b 0.9900 . ?
C14B_b C15B_b 1.533(6) . ?
C15B_b H15C_b 0.9900 . ?
C15B_b H15D_b 0.9900 . ?
C15B_b N1B_b 1.495(7) . ?
N1B_b H1BA_b 1.0000 . ?
N1B_b C16B_b 1.476(9) . ?
C16B_b H16C_b 0.9900 . ?
C16B_b H16D_b 0.9900 . ?
C16B_b C17B_b 1.513(8) . ?
C17B_b H17C_b 0.9900 . ?
C17B_b H17D_b 0.9900 . ?
C17B_b N2B_b 1.463(11) . ?

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
C30 Rh1 N1A_a 167.84(13) . . ?
C31 Rh1 C30 38.10(8) . . ?
C31 Rh1 N1A_a 153.71(13) . . ?
C31 Rh1 N1B_b 166.0(2) . . ?
C34 Rh1 C30 90.51(8) . . ?
C34 Rh1 C31 82.26(8) . . ?
C34 Rh1 N1A_a 94.62(15) . . ?
C34 Rh1 N1B_b 97.8(2) . . ?
C35 Rh1 C30 81.80(8) . . ?
C35 Rh1 C31 98.11(8) . . ?
C35 Rh1 C34 38.66(9) . . ?
C35 Rh1 N1A_a 95.36(14) . . ?
C35 Rh1 N1B_b 90.4(3) . . ?
N2A_a Rh1 C30 99.73(18) . . ?
N2A_a Rh1 C31 93.01(19) . . ?
N2A_a Rh1 C34 156.84(17) . . ?
N2A_a Rh1 C35 163.22(18) . . ?
N2A_a Rh1 N1A_a 79.6(2) . . ?
N1B_b Rh1 C30 155.48(19) . . ?
N2B_b Rh1 C30 94.4(3) . . ?
N2B_b Rh1 C31 95.9(3) . . ?
N2B_b Rh1 C34 169.4(3) . . ?
N2B_b Rh1 C35 151.5(3) . . ?
N2B_b Rh1 N1B_b 81.4(4) . . ?
C19 C18 C23 119.05(17) . . ?
C19 C18 N2A_a 126.9(3) . . ?
C19 C18 N2B_b 109.3(4) . . ?
C23 C18 N2A_a 114.0(3) . . ?
C23 C18 N2B_b 131.6(4) . . ?
C18 C19 C27 121.24(19) . . ?
C20 C19 C18 119.22(17) . . ?
C20 C19 C27 119.45(19) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.59(18) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.27(18) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.51(18) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 121.53(18) . . ?
C22 C23 C18 119.32(17) . . ?
C22 C23 C24 119.13(18) . . ?
C23 C24 H24 108.1 . . ?
C23 C24 C25 110.43(18) . . ?
C23 C24 C26 112.63(18) . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C26 C24 C25 109.5(2) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 108.1 . . ?
C19 C27 C28 109.84(17) . . ?
C19 C27 C29 113.45(18) . . ?
C28 C27 H27 108.1 . . ?
C28 C27 C29 109.2(2) . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Rh1 C30 H30 114.3 . . ?
C31 C30 Rh1 70.37(11) . . ?
C31 C30 H30 114.3 . . ?
C31 C30 C37 122.72(19) . . ?
C37 C30 Rh1 113.49(13) . . ?
C37 C30 H30 114.3 . . ?
Rh1 C31 H31 113.7 . . ?
C30 C31 Rh1 71.54(11) . . ?
C30 C31 H31 113.7 . . ?
C30 C31 C32 125.57(18) . . ?
C32 C31 Rh1 110.71(13) . . ?
C32 C31 H31 113.7 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C31 C32 C33 112.63(18) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 112.11(17) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
Rh1 C34 H34 114.1 . . ?
C33 C34 Rh1 113.24(13) . . ?
C33 C34 H34 114.1 . . ?
C35 C34 Rh1 70.42(12) . . ?
C35 C34 C33 123.4(2) . . ?
C35 C34 H34 114.1 . . ?
Rh1 C35 H35 113.9 . . ?
C34 C35 Rh1 70.92(12) . . ?
C34 C35 H35 113.9 . . ?
C34 C35 C36 125.14(19) . . ?
C36 C35 Rh1 111.38(14) . . ?
C36 C35 H35 113.9 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 C37 112.58(18) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C30 C37 C36 111.54(17) . . ?
C30 C37 H37A 109.3 . . ?
C30 C37 H37B 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C2A_a C1A_a H1A_a 108.1 . . ?
C2A_a C1A_a C13A_a 102.2(3) . . ?
C2A_a C1A_a C14A_a 116.3(4) . . ?
C13A_a C1A_a H1A_a 108.1 . . ?
C13A_a C1A_a C14A_a 113.6(3) . . ?
C14A_a C1A_a H1A_a 108.1 . . ?
C3A_a C2A_a C1A_a 128.3(4) . . ?
C3A_a C2A_a C7A_a 121.9(5) . . ?
C7A_a C2A_a C1A_a 109.8(5) . . ?
C2A_a C3A_a H3A_a 120.7 . . ?
C2A_a C3A_a C4A_a 118.6(4) . . ?
C4A_a C3A_a H3A_a 120.7 . . ?
C3A_a C4A_a H4A_a 119.6 . . ?
C5A_a C4A_a C3A_a 120.8(4) . . ?
C5A_a C4A_a H4A_a 119.6 . . ?
C4A_a C5A_a H5A_a 119.6 . . ?
C4A_a C5A_a C6A_a 120.9(4) . . ?
C6A_a C5A_a H5A_a 119.6 . . ?
C5A_a C6A_a H6A_a 120.5 . . ?
C5A_a C6A_a C7A_a 119.1(5) . . ?
C7A_a C6A_a H6A_a 120.5 . . ?
C2A_a C7A_a C6A_a 118.7(6) . . ?
C2A_a C7A_a C8A_a 108.7(6) . . ?
C6A_a C7A_a C8A_a 132.3(6) . . ?
C9A_a C8A_a C7A_a 129.7(5) . . ?
C13A_a C8A_a C7A_a 109.0(5) . . ?
C13A_a C8A_a C9A_a 121.2(4) . . ?
C8A_a C9A_a H9A_a 121.2 . . ?
C10A_a C9A_a C8A_a 117.6(4) . . ?
C10A_a C9A_a H9A_a 121.2 . . ?
C9A_a C10A_a H10A_a 119.1 . . ?
C9A_a C10A_a C11A_a 121.7(3) . . ?
C11A_a C10A_a H10A_a 119.1 . . ?
C10A_a C11A_a H11A_a 119.9 . . ?
C10A_a C11A_a C12A_a 120.2(4) . . ?
C12A_a C11A_a H11A_a 119.9 . . ?
C11A_a C12A_a H12A_a 120.7 . . ?
C13A_a C12A_a C11A_a 118.7(4) . . ?
C13A_a C12A_a H12A_a 120.7 . . ?
C8A_a C13A_a C1A_a 110.1(4) . . ?
C12A_a C13A_a C1A_a 129.4(4) . . ?
C12A_a C13A_a C8A_a 120.4(4) . . ?
C1A_a C14A_a H14A_a 108.5 . . ?
C1A_a C14A_a H14B_a 108.5 . . ?
H14A_a C14A_a H14B_a 107.5 . . ?
C15A_a C14A_a C1A_a 114.9(3) . . ?
C15A_a C14A_a H14A_a 108.5 . . ?
C15A_a C14A_a H14B_a 108.5 . . ?
C14A_a C15A_a H15A_a 108.6 . . ?
C14A_a C15A_a H15B_a 108.6 . . ?
H15A_a C15A_a H15B_a 107.5 . . ?
N1A_a C15A_a C14A_a 114.8(3) . . ?
N1A_a C15A_a H15A_a 108.6 . . ?
N1A_a C15A_a H15B_a 108.6 . . ?
Rh1 N1A_a H1AA_a 109.8 . . ?
C15A_a N1A_a Rh1 108.7(3) . . ?
C15A_a N1A_a H1AA_a 109.8 . . ?
C16A_a N1A_a Rh1 105.8(3) . . ?
C16A_a N1A_a C15A_a 112.9(4) . . ?
C16A_a N1A_a H1AA_a 109.8 . . ?
N1A_a C16A_a H16A_a 109.9 . . ?
N1A_a C16A_a H16B_a 109.9 . . ?
N1A_a C16A_a C17A_a 109.0(3) . . ?
H16A_a C16A_a H16B_a 108.3 . . ?
C17A_a C16A_a H16A_a 109.9 . . ?
C17A_a C16A_a H16B_a 109.9 . . ?
C16A_a C17A_a H17A_a 110.0 . . ?
C16A_a C17A_a H17B_a 110.0 . . ?
H17A_a C17A_a H17B_a 108.4 . . ?
N2A_a C17A_a C16A_a 108.4(4) . . ?
N2A_a C17A_a H17A_a 110.0 . . ?
N2A_a C17A_a H17B_a 110.0 . . ?
C18 N2A_a Rh1 128.0(4) . . ?
C18 N2A_a C17A_a 114.3(6) . . ?
C17A_a N2A_a Rh1 117.6(5) . . ?
C2B_b C1B_b H1B_b 107.7 . . ?
C2B_b C1B_b C13B_b 103.1(5) . . ?
C2B_b C1B_b C14B_b 112.3(6) . . ?
C13B_b C1B_b H1B_b 107.7 . . ?
C13B_b C1B_b C14B_b 118.0(6) . . ?
C14B_b C1B_b H1B_b 107.7 . . ?
C3B_b C2B_b C1B_b 130.4(6) . . ?
C7B_b C2B_b C1B_b 110.2(6) . . ?
C7B_b C2B_b C3B_b 119.2(6) . . ?
C2B_b C3B_b H3B_b 120.2 . . ?
C4B_b C3B_b C2B_b 119.6(7) . . ?
C4B_b C3B_b H3B_b 120.2 . . ?
C3B_b C4B_b H4B_b 119.6 . . ?
C5B_b C4B_b C3B_b 120.8(7) . . ?
C5B_b C4B_b H4B_b 119.6 . . ?
C4B_b C5B_b H5B_b 119.7 . . ?
C4B_b C5B_b C6B_b 120.6(6) . . ?
C6B_b C5B_b H5B_b 119.7 . . ?
C5B_b C6B_b H6B_b 120.8 . . ?
C5B_b C6B_b C7B_b 118.4(7) . . ?
C7B_b C6B_b H6B_b 120.8 . . ?
C2B_b C7B_b C6B_b 121.2(8) . . ?
C2B_b C7B_b C8B_b 109.1(8) . . ?
C6B_b C7B_b C8B_b 129.2(9) . . ?
C9B_b C8B_b C7B_b 132.1(9) . . ?
C9B_b C8B_b C13B_b 118.9(9) . . ?
C13B_b C8B_b C7B_b 108.9(8) . . ?
C8B_b C9B_b H9B_b 120.7 . . ?
C8B_b C9B_b C10B_b 118.6(8) . . ?
C10B_b C9B_b H9B_b 120.7 . . ?
C9B_b C10B_b H10B_b 119.4 . . ?
C11B_b C10B_b C9B_b 121.2(8) . . ?
C11B_b C10B_b H10B_b 119.4 . . ?
C10B_b C11B_b H11B_b 120.0 . . ?
C10B_b C11B_b C12B_b 120.1(7) . . ?
C12B_b C11B_b H11B_b 120.0 . . ?
C11B_b C12B_b H12B_b 120.8 . . ?
C13B_b C12B_b C11B_b 118.3(6) . . ?
C13B_b C12B_b H12B_b 120.8 . . ?
C8B_b C13B_b C1B_b 108.4(7) . . ?
C12B_b C13B_b C1B_b 128.7(6) . . ?
C12B_b C13B_b C8B_b 122.9(8) . . ?
C1B_b C14B_b H14C_b 108.6 . . ?
C1B_b C14B_b H14D_b 108.6 . . ?
H14C_b C14B_b H14D_b 107.5 . . ?
C15B_b C14B_b C1B_b 114.9(4) . . ?
C15B_b C14B_b H14C_b 108.6 . . ?
C15B_b C14B_b H14D_b 108.6 . . ?
C14B_b C15B_b H15C_b 108.4 . . ?
C14B_b C15B_b H15D_b 108.4 . . ?
H15C_b C15B_b H15D_b 107.5 . . ?
N1B_b C15B_b C14B_b 115.4(6) . . ?
N1B_b C15B_b H15C_b 108.4 . . ?
N1B_b C15B_b H15D_b 108.4 . . ?
Rh1 N1B_b H1BA_b 109.6 . . ?
C15B_b N1B_b Rh1 108.2(5) . . ?
C15B_b N1B_b H1BA_b 109.6 . . ?
C16B_b N1B_b Rh1 107.4(6) . . ?
C16B_b N1B_b C15B_b 112.5(7) . . ?
C16B_b N1B_b H1BA_b 109.6 . . ?
N1B_b C16B_b H16C_b 109.8 . . ?
N1B_b C16B_b H16D_b 109.8 . . ?
N1B_b C16B_b C17B_b 109.2(6) . . ?
H16C_b C16B_b H16D_b 108.3 . . ?
C17B_b C16B_b H16C_b 109.8 . . ?
C17B_b C16B_b H16D_b 109.8 . . ?
C16B_b C17B_b H17C_b 110.2 . . ?
C16B_b C17B_b H17D_b 110.2 . . ?
H17C_b C17B_b H17D_b 108.5 . . ?
N2B_b C17B_b C16B_b 107.7(7) . . ?
N2B_b C17B_b H17C_b 110.2 . . ?
N2B_b C17B_b H17D_b 110.2 . . ?
C18 N2B_b Rh1 129.1(7) . . ?
C18 N2B_b C17B_b 112.8(10) . . ?
C17B_b N2B_b Rh1 114.9(8) . . ?

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
Rh1 C30 C31 C32 -102.69(19) . . . . ?
Rh1 C30 C37 C36 -13.4(2) . . . . ?
Rh1 C31 C32 C33 -33.3(2) . . . . ?
Rh1 C34 C35 C36 -103.19(19) . . . . ?
Rh1 C35 C36 C37 -33.3(2) . . . . ?
Rh1 N1A_a C16A_a C17A_a -46.1(3) . . . . ?
Rh1 N1B_b C16B_b C17B_b 42.0(6) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C18 C19 C27 C28 -105.2(2) . . . . ?
C18 C19 C27 C29 132.2(2) . . . . ?
C18 C23 C24 C25 110.9(2) . . . . ?
C18 C23 C24 C26 -126.4(2) . . . . ?
C19 C18 C23 C22 -2.1(3) . . . . ?
C19 C18 C23 C24 179.52(16) . . . . ?
C19 C18 N2A_a Rh1 -77.9(5) . . . . ?
C19 C18 N2A_a C17A_a 98.3(4) . . . . ?
C19 C18 N2B_b Rh1 -107.9(6) . . . . ?
C19 C18 N2B_b C17B_b 93.5(6) . . . . ?
C19 C20 C21 C22 -1.6(3) . . . . ?
C20 C19 C27 C28 71.3(3) . . . . ?
C20 C19 C27 C29 -51.2(3) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C18 0.9(3) . . . . ?
C21 C22 C23 C24 179.29(18) . . . . ?
C22 C23 C24 C25 -67.5(3) . . . . ?
C22 C23 C24 C26 55.2(2) . . . . ?
C23 C18 C19 C20 1.5(3) . . . . ?
C23 C18 C19 C27 178.06(16) . . . . ?
C23 C18 N2A_a Rh1 103.1(4) . . . . ?
C23 C18 N2A_a C17A_a -80.6(5) . . . . ?
C23 C18 N2B_b Rh1 71.4(9) . . . . ?
C23 C18 N2B_b C17B_b -87.1(9) . . . . ?
C27 C19 C20 C21 -176.25(17) . . . . ?
C30 C31 C32 C33 48.3(3) . . . . ?
C31 C30 C37 C36 -94.4(2) . . . . ?
C31 C32 C33 C34 29.1(3) . . . . ?
C32 C33 C34 Rh1 -11.1(2) . . . . ?
C32 C33 C34 C35 -92.2(2) . . . . ?
C33 C34 C35 Rh1 105.49(18) . . . . ?
C33 C34 C35 C36 2.3(3) . . . . ?
C34 C35 C36 C37 47.8(3) . . . . ?
C35 C36 C37 C30 30.3(3) . . . . ?
C37 C30 C31 Rh1 105.89(18) . . . . ?
C37 C30 C31 C32 3.2(3) . . . . ?
C1A_a C2A_a C3A_a C4A_a 178.9(4) . . . . ?
C1A_a C2A_a C7A_a C6A_a -177.7(8) . . . . ?
C1A_a C2A_a C7A_a C8A_a -3.2(11) . . . . ?
C1A_a C14A_a C15A_a N1A_a 75.2(4) . . . . ?
C2A_a C1A_a C13A_a C8A_a 0.4(6) . . . . ?
C2A_a C1A_a C13A_a C12A_a 176.6(4) . . . . ?
C2A_a C1A_a C14A_a C15A_a -60.2(4) . . . . ?
C2A_a C3A_a C4A_a C5A_a 1.3(6) . . . . ?
C2A_a C7A_a C8A_a C9A_a -179.1(8) . . . . ?
C2A_a C7A_a C8A_a C13A_a 3.5(11) . . . . ?
C3A_a C2A_a C7A_a C6A_a 3.9(13) . . . . ?
C3A_a C2A_a C7A_a C8A_a 178.3(6) . . . . ?
C3A_a C4A_a C5A_a C6A_a -0.6(6) . . . . ?
C4A_a C5A_a C6A_a C7A_a 1.5(8) . . . . ?
C5A_a C6A_a C7A_a C2A_a -3.0(13) . . . . ?
C5A_a C6A_a C7A_a C8A_a -175.9(10) . . . . ?
C6A_a C7A_a C8A_a C9A_a -6(2) . . . . ?
C6A_a C7A_a C8A_a C13A_a 176.9(11) . . . . ?
C7A_a C2A_a C3A_a C4A_a -3.0(8) . . . . ?
C7A_a C8A_a C9A_a C10A_a -179.5(9) . . . . ?
C7A_a C8A_a C13A_a C1A_a -2.3(9) . . . . ?
C7A_a C8A_a C13A_a C12A_a -178.9(7) . . . . ?
C8A_a C9A_a C10A_a C11A_a 0.3(7) . . . . ?
C9A_a C8A_a C13A_a C1A_a -180.0(6) . . . . ?
C9A_a C8A_a C13A_a C12A_a 3.4(10) . . . . ?
C9A_a C10A_a C11A_a C12A_a 0.8(6) . . . . ?
C10A_a C11A_a C12A_a C13A_a 0.2(6) . . . . ?
C11A_a C12A_a C13A_a C1A_a -178.1(4) . . . . ?
C11A_a C12A_a C13A_a C8A_a -2.3(7) . . . . ?
C13A_a C1A_a C2A_a C3A_a -179.9(4) . . . . ?
C13A_a C1A_a C2A_a C7A_a 1.8(7) . . . . ?
C13A_a C1A_a C14A_a C15A_a 58.0(4) . . . . ?
C13A_a C8A_a C9A_a C10A_a -2.4(10) . . . . ?
C14A_a C1A_a C2A_a C3A_a -55.6(6) . . . . ?
C14A_a C1A_a C2A_a C7A_a 126.1(7) . . . . ?
C14A_a C1A_a C13A_a C8A_a -125.7(5) . . . . ?
C14A_a C1A_a C13A_a C12A_a 50.5(5) . . . . ?
C14A_a C15A_a N1A_a Rh1 -174.3(2) . . . . ?
C14A_a C15A_a N1A_a C16A_a 68.6(5) . . . . ?
C15A_a N1A_a C16A_a C17A_a 72.7(4) . . . . ?
N1A_a C16A_a C17A_a N2A_a 44.8(5) . . . . ?
C16A_a C17A_a N2A_a Rh1 -21.2(5) . . . . ?
C16A_a C17A_a N2A_a C18 162.1(3) . . . . ?
N2A_a C18 C19 C20 -177.4(4) . . . . ?
N2A_a C18 C19 C27 -0.8(5) . . . . ?
N2A_a C18 C23 C22 176.9(4) . . . . ?
N2A_a C18 C23 C24 -1.5(4) . . . . ?
N2A_a C18 N2B_b Rh1 76(2) . . . . ?
N2A_a C18 N2B_b C17B_b -82(2) . . . . ?
C1B_b C2B_b C3B_b C4B_b 179.3(6) . . . . ?
C1B_b C2B_b C7B_b C6B_b 177.4(15) . . . . ?
C1B_b C2B_b C7B_b C8B_b 5.1(19) . . . . ?
C1B_b C14B_b C15B_b N1B_b -70.0(7) . . . . ?
C2B_b C1B_b C13B_b C8B_b -1.4(11) . . . . ?
C2B_b C1B_b C13B_b C12B_b 179.7(7) . . . . ?
C2B_b C1B_b C14B_b C15B_b -59.4(7) . . . . ?
C2B_b C3B_b C4B_b C5B_b -1.5(10) . . . . ?
C2B_b C7B_b C8B_b C9B_b 178.2(17) . . . . ?
C2B_b C7B_b C8B_b C13B_b -6(2) . . . . ?
C3B_b C2B_b C7B_b C6B_b -7(2) . . . . ?
C3B_b C2B_b C7B_b C8B_b -179.5(12) . . . . ?
C3B_b C4B_b C5B_b C6B_b 0.1(10) . . . . ?
C4B_b C5B_b C6B_b C7B_b -2.2(14) . . . . ?
C5B_b C6B_b C7B_b C2B_b 6(2) . . . . ?
C5B_b C6B_b C7B_b C8B_b 176.4(17) . . . . ?
C6B_b C7B_b C8B_b C9B_b 7(4) . . . . ?
C6B_b C7B_b C8B_b C13B_b -177.6(19) . . . . ?
C7B_b C2B_b C3B_b C4B_b 4.9(14) . . . . ?
C7B_b C8B_b C9B_b C10B_b 176.3(18) . . . . ?
C7B_b C8B_b C13B_b C1B_b 4.5(17) . . . . ?
C7B_b C8B_b C13B_b C12B_b -176.6(12) . . . . ?
C8B_b C9B_b C10B_b C11B_b -0.5(14) . . . . ?
C9B_b C8B_b C13B_b C1B_b -179.2(12) . . . . ?
C9B_b C8B_b C13B_b C12B_b 0(2) . . . . ?
C9B_b C10B_b C11B_b C12B_b -0.8(11) . . . . ?
C10B_b C11B_b C12B_b C13B_b 1.5(10) . . . . ?
C11B_b C12B_b C13B_b C1B_b 177.7(7) . . . . ?
C11B_b C12B_b C13B_b C8B_b -1.0(14) . . . . ?
C13B_b C1B_b C2B_b C3B_b -177.0(6) . . . . ?
C13B_b C1B_b C2B_b C7B_b -2.3(12) . . . . ?
C13B_b C1B_b C14B_b C15B_b 60.2(7) . . . . ?
C13B_b C8B_b C9B_b C10B_b 1(2) . . . . ?
C14B_b C1B_b C2B_b C3B_b -49.0(9) . . . . ?
C14B_b C1B_b C2B_b C7B_b 125.7(11) . . . . ?
C14B_b C1B_b C13B_b C8B_b -125.8(10) . . . . ?
C14B_b C1B_b C13B_b C12B_b 55.4(10) . . . . ?
C14B_b C15B_b N1B_b Rh1 175.8(4) . . . . ?
C14B_b C15B_b N1B_b C16B_b -65.8(8) . . . . ?
C15B_b N1B_b C16B_b C17B_b -76.8(8) . . . . ?
N1B_b C16B_b C17B_b N2B_b -47.7(8) . . . . ?
C16B_b C17B_b N2B_b Rh1 30.7(8) . . . . ?
C16B_b C17B_b N2B_b C18 -167.5(6) . . . . ?
N2B_b C18 C19 C20 -179.0(5) . . . . ?
N2B_b C18 C19 C27 -2.5(6) . . . . ?
N2B_b C18 C23 C22 178.6(7) . . . . ?
N2B_b C18 C23 C24 0.2(7) . . . . ?
N2B_b C18 N2A_a Rh1 -73(2) . . . . ?
N2B_b C18 N2A_a C17A_a 104(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1b2HCl
_database_code_depnum_ccdc_archive 'CCDC 1431076'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_audit_creation_date             2015-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H30 N2, 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C21 H34 Cl2 N2 O2'
_chemical_formula_weight         417.40
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.7571(9)
_cell_length_b                   6.1328(5)
_cell_length_c                   15.8273(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.170(4)
_cell_angle_gamma                90
_cell_volume                     1134.60(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.375
_cell_measurement_theta_min      2.588
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0567 before and 0.0462 after correction.
The Ratio of minimum to maximum transmission is 0.8706.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9135
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    0.842
_reflns_Friedel_fraction_max     0.802
_reflns_number_gt                3978
_reflns_number_total             4708
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4708
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+0.0369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cl1 Cl 0.95791(6) 1.33916(14) 0.37356(5) 0.02172(19) Uani 1 1 d . . . . .
Cl2 Cl 0.48225(7) -0.33917(14) 0.63706(5) 0.0246(2) Uani 1 1 d . . . . .
O1 O 0.8524(2) 1.0478(4) 0.50208(17) 0.0257(6) Uani 1 1 d . . . . .
H1C H 0.887(3) 1.112(7) 0.465(2) 0.031 Uiso 1 1 d R . . . .
H1D H 0.907(3) 1.003(7) 0.541(2) 0.031 Uiso 1 1 d R . . . .
O2 O 0.6046(2) 0.0516(5) 0.55971(19) 0.0370(7) Uani 1 1 d . . . . .
H2C H 0.587(3) 0.060(8) 0.506(3) 0.044 Uiso 1 1 d R . . . .
H2D H 0.563(3) -0.044(7) 0.582(3) 0.044 Uiso 1 1 d R . . . .
N1 N 0.7729(2) 0.6587(5) 0.42950(15) 0.0153(5) Uani 1 1 d . . . . .
H1A H 0.831(3) 0.581(6) 0.418(2) 0.018 Uiso 1 1 d R . . . .
H1B H 0.796(3) 0.797(6) 0.4554(19) 0.018 Uiso 1 1 d R . . . .
N2 N 0.7148(2) 0.4132(5) 0.63849(16) 0.0162(6) Uani 1 1 d . . . . .
H2A H 0.643(3) 0.486(6) 0.6413(19) 0.019 Uiso 1 1 d R . . . .
H2B H 0.697(3) 0.295(6) 0.616(2) 0.019 Uiso 1 1 d R . . . .
C1 C 0.7018(2) 0.8666(6) 0.19959(17) 0.0162(7) Uani 1 1 d . . . . .
H1 H 0.6380 0.9647 0.2124 0.019 Uiso 1 1 calc R . . . .
C2 C 0.7754(3) 0.9824(5) 0.14034(19) 0.0159(7) Uani 1 1 d . . . . .
C3 C 0.8418(3) 1.1687(6) 0.15542(19) 0.0199(7) Uani 1 1 d . . . . .
H3 H 0.8445 1.2428 0.2083 0.024 Uiso 1 1 calc R . . . .
C4 C 0.9045(3) 1.2447(6) 0.0913(2) 0.0217(7) Uani 1 1 d . . . . .
H4 H 0.9504 1.3716 0.1008 0.026 Uiso 1 1 calc R . . . .
C5 C 0.9005(3) 1.1372(6) 0.0136(2) 0.0228(8) Uani 1 1 d . . . . .
H5 H 0.9432 1.1917 -0.0295 0.027 Uiso 1 1 calc R . . . .
C6 C 0.8343(3) 0.9502(6) -0.0015(2) 0.0212(7) Uani 1 1 d . . . . .
H6 H 0.8312 0.8770 -0.0546 0.025 Uiso 1 1 calc R . . . .
C7 C 0.7725(2) 0.8721(5) 0.06288(18) 0.0167(7) Uani 1 1 d . . . . .
C8 C 0.6966(2) 0.6822(6) 0.06518(19) 0.0166(7) Uani 1 1 d . . . . .
C9 C 0.6657(3) 0.5221(6) 0.0047(2) 0.0207(7) Uani 1 1 d . . . . .
H9 H 0.6959 0.5245 -0.0486 0.025 Uiso 1 1 calc R . . . .
C10 C 0.5904(3) 0.3587(6) 0.02313(19) 0.0214(7) Uani 1 1 d . . . . .
H10 H 0.5686 0.2491 -0.0178 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5467(3) 0.3553(7) 0.10137(19) 0.0218(7) Uani 1 1 d . . . . .
H11 H 0.4951 0.2430 0.1133 0.026 Uiso 1 1 calc R . . . .
C12 C 0.5775(3) 0.5145(6) 0.1624(2) 0.0184(7) Uani 1 1 d . . . . .
H12 H 0.5468 0.5115 0.2155 0.022 Uiso 1 1 calc R . . . .
C13 C 0.6539(2) 0.6782(6) 0.14480(18) 0.0159(6) Uani 1 1 d . . . . .
C14 C 0.7731(3) 0.8013(5) 0.28307(18) 0.0180(7) Uani 1 1 d . . . . .
H14A H 0.8362 0.7045 0.2698 0.022 Uiso 1 1 calc R . . . .
H14B H 0.8077 0.9339 0.3107 0.022 Uiso 1 1 calc R . . . .
C15 C 0.7031(2) 0.6851(6) 0.34492(18) 0.0182(7) Uani 1 1 d . . . . .
H15A H 0.6334 0.7707 0.3520 0.022 Uiso 1 1 calc R . . . .
H15B H 0.6792 0.5401 0.3220 0.022 Uiso 1 1 calc R . . . .
C16 C 0.7102(3) 0.5400(5) 0.49195(19) 0.0164(7) Uani 1 1 d . . . . .
H16A H 0.6945 0.3889 0.4719 0.020 Uiso 1 1 calc R . . . .
H16B H 0.6360 0.6127 0.4967 0.020 Uiso 1 1 calc R . . . .
C17 C 0.7793(3) 0.5351(6) 0.57788(19) 0.0186(7) Uani 1 1 d . . . . .
H17A H 0.8538 0.4632 0.5734 0.022 Uiso 1 1 calc R . . . .
H17B H 0.7941 0.6858 0.5986 0.022 Uiso 1 1 calc R . . . .
C18 C 0.7718(3) 0.3818(6) 0.72961(19) 0.0199(7) Uani 1 1 d . . . . .
C19 C 0.8828(3) 0.2552(7) 0.7267(2) 0.0346(10) Uani 1 1 d . . . . .
H19A H 0.8673 0.1206 0.6941 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.9151 0.2191 0.7847 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.9375 0.3446 0.6994 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.7934(3) 0.6050(6) 0.7699(2) 0.0277(9) Uani 1 1 d . . . . .
H20A H 0.8503 0.6831 0.7406 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.8219 0.5875 0.8300 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.7218 0.6882 0.7651 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.6856(3) 0.2538(6) 0.7750(2) 0.0251(8) Uani 1 1 d . . . . .
H21A H 0.6147 0.3381 0.7745 0.038 Uiso 1 1 calc GR . . . .
H21B H 0.7172 0.2262 0.8338 0.038 Uiso 1 1 calc GR . . . .
H21C H 0.6693 0.1145 0.7457 0.038 Uiso 1 1 calc GR . . . .


_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
O1 H1C 0.85(4) . ?
O1 H1D 0.89(4) . ?
O2 H2C 0.85(4) . ?
O2 H2D 0.86(4) . ?
N1 H1A 0.87(3) . ?
N1 H1B 0.97(4) . ?
N1 C15 1.502(4) . ?
N1 C16 1.486(4) . ?
N2 H2A 0.96(3) . ?
N2 H2B 0.82(4) . ?
N2 C17 1.487(4) . ?
N2 C18 1.536(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.519(4) . ?
C1 C13 1.516(5) . ?
C1 C14 1.540(4) . ?
C2 C3 1.390(5) . ?
C2 C7 1.397(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(4) . ?
C7 C8 1.471(5) . ?
C8 C9 1.391(5) . ?
C8 C13 1.406(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.508(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.524(5) . ?
C18 C20 1.520(5) . ?
C18 C21 1.522(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
H1C O1 H1D 106(3) . . ?
H2C O2 H2D 111(4) . . ?
H1A N1 H1B 112(3) . . ?
C15 N1 H1A 104(2) . . ?
C15 N1 H1B 112.7(19) . . ?
C16 N1 H1A 109(2) . . ?
C16 N1 H1B 106.6(18) . . ?
C16 N1 C15 112.5(2) . . ?
H2A N2 H2B 105(3) . . ?
C17 N2 H2A 108(2) . . ?
C17 N2 H2B 107(2) . . ?
C17 N2 C18 117.9(2) . . ?
C18 N2 H2A 108.2(19) . . ?
C18 N2 H2B 111(2) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 C14 111.0(2) . . ?
C13 C1 H1 109.5 . . ?
C13 C1 C2 101.8(2) . . ?
C13 C1 C14 115.3(3) . . ?
C14 C1 H1 109.5 . . ?
C3 C2 C1 128.7(3) . . ?
C3 C2 C7 120.6(3) . . ?
C7 C2 C1 110.7(3) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 C8 108.6(2) . . ?
C6 C7 C8 130.8(3) . . ?
C9 C8 C7 131.0(3) . . ?
C9 C8 C13 120.8(3) . . ?
C13 C8 C7 108.2(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C1 110.7(3) . . ?
C12 C13 C1 129.9(3) . . ?
C12 C13 C8 119.4(3) . . ?
C1 C14 H14A 109.0 . . ?
C1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C1 113.1(2) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
N1 C15 C14 110.0(2) . . ?
N1 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 C17 110.6(2) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N2 C17 C16 109.2(2) . . ?
N2 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 N2 108.9(2) . . ?
C20 C18 N2 108.5(3) . . ?
C20 C18 C19 111.5(3) . . ?
C20 C18 C21 110.9(3) . . ?
C21 C18 N2 105.2(2) . . ?
C21 C18 C19 111.6(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
N1 C16 C17 N2 -179.4(3) . . . . ?
C1 C2 C3 C4 179.0(3) . . . . ?
C1 C2 C7 C6 180.0(3) . . . . ?
C1 C2 C7 C8 1.1(3) . . . . ?
C1 C14 C15 N1 -171.0(3) . . . . ?
C2 C1 C13 C8 1.3(3) . . . . ?
C2 C1 C13 C12 -178.2(3) . . . . ?
C2 C1 C14 C15 179.8(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C7 C8 C9 -179.8(3) . . . . ?
C2 C7 C8 C13 -0.2(3) . . . . ?
C3 C2 C7 C6 -1.5(5) . . . . ?
C3 C2 C7 C8 179.6(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C6 C7 C2 1.3(5) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C6 C7 C8 C9 1.5(6) . . . . ?
C6 C7 C8 C13 -179.0(3) . . . . ?
C7 C2 C3 C4 0.7(5) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C7 C8 C13 C1 -0.7(3) . . . . ?
C7 C8 C13 C12 178.8(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C8 C13 C1 178.9(3) . . . . ?
C9 C8 C13 C12 -1.6(4) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C1 -179.3(3) . . . . ?
C11 C12 C13 C8 1.3(5) . . . . ?
C13 C1 C2 C3 -179.8(3) . . . . ?
C13 C1 C2 C7 -1.4(3) . . . . ?
C13 C1 C14 C15 -65.2(3) . . . . ?
C13 C8 C9 C10 1.0(5) . . . . ?
C14 C1 C2 C3 -56.6(4) . . . . ?
C14 C1 C2 C7 121.8(3) . . . . ?
C14 C1 C13 C8 -118.9(3) . . . . ?
C14 C1 C13 C12 61.6(4) . . . . ?
C15 N1 C16 C17 -174.9(3) . . . . ?
C16 N1 C15 C14 -178.2(3) . . . . ?
C17 N2 C18 C19 -60.4(4) . . . . ?
C17 N2 C18 C20 61.1(4) . . . . ?
C17 N2 C18 C21 179.9(3) . . . . ?
C18 N2 C17 C16 178.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1441450'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;


# start Validation Reply Form

_vrf_PLAT971_9                   
;
PROBLEM: Check Calcd Residual Density  1.04A From     Sn1       5.72 eA-3  
RESPONSE: There are four large residual peaks, two situated either side of the Sn and Rh atoms. These so-called Fourier ripple effects do not consititute any meaningful chemical entity and are likely to be due to the very weak data which tapers off rapidly at high angle as the data could not be modelled with non-mehrohedral twinning.
;
# end Validation Reply Form

_audit_creation_date             2015-11-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H90 N4 Rh2 Sn2'
_chemical_formula_sum            'C74 H90 N4 Rh2 Sn2'
_chemical_formula_weight         1478.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6300(8)
_cell_length_b                   30.633(3)
_cell_length_c                   11.9259(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.213(5)
_cell_angle_gamma                90
_cell_volume                     3092.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.866
_cell_measurement_theta_min      2.191
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.6146
_exptl_absorpt_correction_T_min  0.4880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0795 after correction.
The Ratio of minimum to maximum transmission is 0.7940.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30195
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4279
_reflns_number_total             6896
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.579
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.309
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6896
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.1046
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0913P)²+88.8895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2656
_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. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.003
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C30(H30), C31(H31), C34(H34), C35(H35)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C32(H32A,
 H32B), C33(H33A,H33B), C36(H36A,H36B), C37(H37A,H37B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22)
4.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_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
Sn1 Sn 0.66343(10) 0.51182(3) 0.44159(7) 0.0127(2) Uani 1 1 d . U . . .
Rh1 Rh 0.89285(12) 0.32415(3) 0.33437(9) 0.0150(3) Uani 1 1 d . U . . .
N1 N 0.4759(13) 0.4606(3) 0.4291(9) 0.014(2) Uani 1 1 d . U . . .
N2 N 0.5073(12) 0.5329(3) 0.2957(9) 0.014(2) Uani 1 1 d . U . . .
C1 C 0.7224(15) 0.3565(4) 0.4201(11) 0.016(2) Uani 1 1 d . U . . .
C2 C 0.8732(16) 0.3586(4) 0.5040(11) 0.015(2) Uani 1 1 d . U . . .
C3 C 0.9672(17) 0.3938(4) 0.5489(11) 0.019(2) Uani 1 1 d . U . . .
H3 H 0.9357 0.4231 0.5312 0.023 Uiso 1 1 calc R . . . .
C4 C 1.1093(17) 0.3838(5) 0.6207(11) 0.020(2) Uani 1 1 d . U . . .
H4 H 1.1749 0.4071 0.6540 0.024 Uiso 1 1 calc R . . . .
C5 C 1.1611(16) 0.3408(4) 0.6465(12) 0.017(2) Uani 1 1 d . U . . .
H5 H 1.2603 0.3359 0.6955 0.020 Uiso 1 1 calc R . . . .
C6 C 1.0730(16) 0.3068(5) 0.6031(11) 0.017(2) Uani 1 1 d . U . . .
H6 H 1.1088 0.2778 0.6209 0.021 Uiso 1 1 calc R . . . .
C7 C 0.9246(15) 0.3145(4) 0.5300(10) 0.014(2) Uani 1 1 d . U . . .
C8 C 0.7963(15) 0.2851(4) 0.4771(11) 0.015(2) Uani 1 1 d . U . . .
C9 C 0.7848(15) 0.2390(4) 0.4740(12) 0.016(2) Uani 1 1 d . U . . .
H9 H 0.8695 0.2215 0.5126 0.020 Uiso 1 1 calc R . . . .
C10 C 0.6528(16) 0.2204(5) 0.4158(11) 0.019(3) Uani 1 1 d . U . . .
H10 H 0.6430 0.1895 0.4175 0.023 Uiso 1 1 calc R . . . .
C11 C 0.5254(17) 0.2455(5) 0.3510(12) 0.022(3) Uani 1 1 d . U . . .
H11 H 0.4361 0.2309 0.3082 0.027 Uiso 1 1 calc R . . . .
C12 C 0.5310(15) 0.2908(4) 0.3499(11) 0.016(2) Uani 1 1 d . U . . .
H12 H 0.4462 0.3076 0.3089 0.019 Uiso 1 1 calc R . . . .
C13 C 0.6715(16) 0.3110(4) 0.4140(11) 0.017(2) Uani 1 1 d . U . . .
C14 C 0.6301(18) 0.3959(4) 0.3731(12) 0.021(3) Uani 1 1 d . U . . .
H14A H 0.5601 0.3880 0.2999 0.025 Uiso 1 1 calc R . . . .
H14B H 0.7042 0.4186 0.3568 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5291(16) 0.4149(4) 0.4544(10) 0.014(2) Uani 1 1 d . U . . .
H15A H 0.4348 0.3962 0.4512 0.017 Uiso 1 1 calc R . . . .
H15B H 0.5910 0.4136 0.5335 0.017 Uiso 1 1 calc R . . . .
C16 C 0.3728(15) 0.4647(4) 0.3133(11) 0.015(2) Uani 1 1 d . U . . .
H16A H 0.2687 0.4512 0.3135 0.018 Uiso 1 1 calc R . . . .
H16B H 0.4219 0.4492 0.2561 0.018 Uiso 1 1 calc R . . . .
C17 C 0.3521(15) 0.5121(4) 0.2823(11) 0.015(2) Uani 1 1 d . U . . .
H17A H 0.2950 0.5150 0.2022 0.018 Uiso 1 1 calc R . . . .
H17B H 0.2889 0.5266 0.3325 0.018 Uiso 1 1 calc R . . . .
C18 C 0.5432(15) 0.5589(4) 0.2047(10) 0.012(2) Uani 1 1 d . U . . .
C19 C 0.4584(16) 0.5979(4) 0.1732(11) 0.016(2) Uani 1 1 d . U . . .
C20 C 0.4984(17) 0.6228(4) 0.0848(11) 0.018(3) Uani 1 1 d . U . . .
H20 H 0.4395 0.6485 0.0611 0.022 Uiso 1 1 calc R . . . .
C21 C 0.6197(17) 0.6115(4) 0.0305(12) 0.020(3) Uani 1 1 d . U . . .
H21 H 0.6472 0.6297 -0.0271 0.023 Uiso 1 1 calc R . . . .
C22 C 0.6999(17) 0.5732(4) 0.0620(11) 0.017(3) Uani 1 1 d . U . . .
H22 H 0.7824 0.5650 0.0238 0.020 Uiso 1 1 calc R . . . .
C23 C 0.6649(16) 0.5459(4) 0.1481(11) 0.015(2) Uani 1 1 d . U . . .
C24 C 0.3260(17) 0.6139(4) 0.2285(11) 0.019(2) Uani 1 1 d . U . . .
H24 H 0.3168 0.5930 0.2915 0.023 Uiso 1 1 calc R . . . .
C25 C 0.361(2) 0.6595(5) 0.2829(14) 0.029(3) Uani 1 1 d . U . . .
H25A H 0.4616 0.6586 0.3382 0.044 Uiso 1 1 calc GR . . . .
H25B H 0.2761 0.6680 0.3219 0.044 Uiso 1 1 calc GR . . . .
H25C H 0.3692 0.6808 0.2230 0.044 Uiso 1 1 calc GR . . . .
C26 C 0.1657(18) 0.6144(5) 0.1448(13) 0.026(3) Uani 1 1 d . U . . .
H26A H 0.1708 0.6346 0.0820 0.039 Uiso 1 1 calc GR . . . .
H26B H 0.0829 0.6238 0.1852 0.039 Uiso 1 1 calc GR . . . .
H26C H 0.1414 0.5850 0.1140 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.7495(16) 0.5021(4) 0.1667(11) 0.016(2) Uani 1 1 d . U . . .
H27 H 0.6998 0.4852 0.2222 0.020 Uiso 1 1 calc R . . . .
C28 C 0.9268(17) 0.5077(5) 0.2209(14) 0.028(3) Uani 1 1 d . U . . .
H28A H 0.9797 0.5238 0.1681 0.042 Uiso 1 1 calc GR . . . .
H28B H 0.9758 0.4789 0.2360 0.042 Uiso 1 1 calc GR . . . .
H28C H 0.9369 0.5239 0.2928 0.042 Uiso 1 1 calc GR . . . .
C29 C 0.7299(18) 0.4755(5) 0.0586(12) 0.024(3) Uani 1 1 d . U . . .
H29A H 0.6173 0.4706 0.0286 0.037 Uiso 1 1 calc GR . . . .
H29B H 0.7835 0.4474 0.0751 0.037 Uiso 1 1 calc GR . . . .
H29C H 0.7763 0.4913 0.0017 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.7998(17) 0.3285(5) 0.1577(11) 0.021(2) Uani 1 1 d . U . . .
H30 H 0.6821 0.3310 0.1374 0.025 Uiso 1 1 calc R . . . .
C31 C 0.8782(16) 0.3675(5) 0.1947(12) 0.021(2) Uani 1 1 d . U . . .
H31 H 0.8053 0.3927 0.1976 0.025 Uiso 1 1 calc R . . . .
C32 C 1.0350(17) 0.3806(5) 0.1764(13) 0.023(3) Uani 1 1 d . U . . .
H32A H 1.0703 0.4066 0.2237 0.028 Uiso 1 1 calc R . . . .
H32B H 1.0271 0.3888 0.0953 0.028 Uiso 1 1 calc R . . . .
C33 C 1.1576(17) 0.3447(5) 0.2062(12) 0.024(3) Uani 1 1 d . U . . .
H33A H 1.2632 0.3580 0.2309 0.028 Uiso 1 1 calc R . . . .
H33B H 1.1600 0.3269 0.1372 0.028 Uiso 1 1 calc R . . . .
C34 C 1.1213(17) 0.3147(5) 0.3030(12) 0.020(2) Uani 1 1 d . U . . .
H34 H 1.2059 0.3143 0.3734 0.024 Uiso 1 1 calc R . . . .
C35 C 1.0434(17) 0.2761(5) 0.2804(11) 0.021(2) Uani 1 1 d . U . . .
H35 H 1.0793 0.2526 0.3377 0.025 Uiso 1 1 calc R . . . .
C36 C 0.9661(19) 0.2597(5) 0.1634(12) 0.027(3) Uani 1 1 d . U . . .
H36A H 1.0489 0.2487 0.1237 0.032 Uiso 1 1 calc R . . . .
H36B H 0.8959 0.2349 0.1724 0.032 Uiso 1 1 calc R . . . .
C37 C 0.8710(18) 0.2942(5) 0.0903(13) 0.026(3) Uani 1 1 d . U . . .
H37A H 0.7846 0.2798 0.0362 0.031 Uiso 1 1 calc R . . . .
H37B H 0.9399 0.3090 0.0447 0.031 Uiso 1 1 calc R . . . .


_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
Sn1 N1 2.239(11) . ?
Sn1 N1 2.293(10) 3_666 ?
Sn1 N2 2.085(11) . ?
Rh1 C1 2.185(12) . ?
Rh1 C2 2.317(12) . ?
Rh1 C7 2.315(12) . ?
Rh1 C8 2.362(12) . ?
Rh1 C13 2.328(13) . ?
Rh1 C30 2.108(14) . ?
Rh1 C31 2.114(13) . ?
Rh1 C34 2.097(14) . ?
Rh1 C35 2.144(13) . ?
N1 Sn1 2.293(10) 3_666 ?
N1 C15 1.486(16) . ?
N1 C16 1.496(17) . ?
N2 C17 1.464(16) . ?
N2 C18 1.428(16) . ?
C1 C2 1.481(19) . ?
C1 C13 1.458(19) . ?
C1 C14 1.494(19) . ?
C2 C3 1.391(19) . ?
C2 C7 1.438(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.333(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.422(19) . ?
C7 C8 1.471(19) . ?
C8 C9 1.415(18) . ?
C8 C13 1.428(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.340(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.439(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.441(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.539(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.501(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.415(18) . ?
C18 C23 1.412(18) . ?
C19 C20 1.397(18) . ?
C19 C24 1.507(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(17) . ?
C23 C27 1.523(18) . ?
C24 H24 1.0000 . ?
C24 C25 1.55(2) . ?
C24 C26 1.54(2) . ?
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 H27 1.0000 . ?
C27 C28 1.550(19) . ?
C27 C29 1.506(19) . ?
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 H30 1.0000 . ?
C30 C31 1.40(2) . ?
C30 C37 1.52(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.467(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.52(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.556(18) . ?
C34 H34 1.0000 . ?
C34 C35 1.36(2) . ?
C35 H35 1.0000 . ?
C35 C36 1.51(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.51(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N1 80.6(4) . 3_666 ?
N2 Sn1 N1 79.6(4) . . ?
N2 Sn1 N1 96.2(4) . 3_666 ?
C1 Rh1 C2 38.3(5) . . ?
C1 Rh1 C7 62.9(5) . . ?
C1 Rh1 C8 61.8(5) . . ?
C1 Rh1 C13 37.5(5) . . ?
C2 Rh1 C8 60.4(4) . . ?
C2 Rh1 C13 61.1(5) . . ?
C7 Rh1 C2 36.2(4) . . ?
C7 Rh1 C8 36.6(5) . . ?
C7 Rh1 C13 60.8(5) . . ?
C13 Rh1 C8 35.5(5) . . ?
C30 Rh1 C1 106.2(5) . . ?
C30 Rh1 C2 139.9(5) . . ?
C30 Rh1 C7 164.4(5) . . ?
C30 Rh1 C8 129.3(5) . . ?
C30 Rh1 C13 103.6(5) . . ?
C30 Rh1 C31 38.7(5) . . ?
C30 Rh1 C35 83.1(5) . . ?
C31 Rh1 C1 98.1(5) . . ?
C31 Rh1 C2 113.5(5) . . ?
C31 Rh1 C7 148.4(5) . . ?
C31 Rh1 C8 155.6(5) . . ?
C31 Rh1 C13 120.1(5) . . ?
C31 Rh1 C35 98.1(5) . . ?
C34 Rh1 C1 152.6(5) . . ?
C34 Rh1 C2 116.7(5) . . ?
C34 Rh1 C7 103.4(5) . . ?
C34 Rh1 C8 122.3(5) . . ?
C34 Rh1 C13 157.4(5) . . ?
C34 Rh1 C30 91.1(5) . . ?
C34 Rh1 C31 82.0(5) . . ?
C34 Rh1 C35 37.4(5) . . ?
C35 Rh1 C1 162.6(5) . . ?
C35 Rh1 C2 136.6(5) . . ?
C35 Rh1 C7 104.8(5) . . ?
C35 Rh1 C8 100.8(5) . . ?
C35 Rh1 C13 126.7(5) . . ?
Sn1 N1 Sn1 99.4(4) . 3_666 ?
C15 N1 Sn1 117.1(8) . . ?
C15 N1 Sn1 113.1(7) . 3_666 ?
C15 N1 C16 111.8(10) . . ?
C16 N1 Sn1 107.2(7) . 3_666 ?
C16 N1 Sn1 107.1(7) . . ?
C17 N2 Sn1 112.7(8) . . ?
C18 N2 Sn1 127.3(8) . . ?
C18 N2 C17 119.3(10) . . ?
C2 C1 Rh1 75.7(7) . . ?
C2 C1 C14 123.5(12) . . ?
C13 C1 Rh1 76.6(7) . . ?
C13 C1 C2 107.0(11) . . ?
C13 C1 C14 128.3(12) . . ?
C14 C1 Rh1 123.2(9) . . ?
C1 C2 Rh1 66.0(7) . . ?
C3 C2 Rh1 123.5(9) . . ?
C3 C2 C1 131.6(12) . . ?
C3 C2 C7 120.9(13) . . ?
C7 C2 Rh1 71.8(7) . . ?
C7 C2 C1 107.3(11) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 C2 116.5(13) . . ?
C4 C3 H3 121.8 . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.2(13) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(14) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.1(13) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 Rh1 72.0(7) . . ?
C2 C7 C8 108.0(11) . . ?
C6 C7 Rh1 123.7(9) . . ?
C6 C7 C2 119.4(12) . . ?
C6 C7 C8 132.5(12) . . ?
C8 C7 Rh1 73.4(7) . . ?
C7 C8 Rh1 69.9(7) . . ?
C9 C8 Rh1 121.3(8) . . ?
C9 C8 C7 131.7(12) . . ?
C9 C8 C13 119.9(12) . . ?
C13 C8 Rh1 71.0(7) . . ?
C13 C8 C7 108.2(11) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(13) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.3(14) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(13) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.9(12) . . ?
C13 C12 H12 121.6 . . ?
C1 C13 Rh1 65.9(7) . . ?
C8 C13 Rh1 73.6(7) . . ?
C8 C13 C1 108.4(12) . . ?
C8 C13 C12 120.7(12) . . ?
C12 C13 Rh1 122.0(9) . . ?
C12 C13 C1 130.7(12) . . ?
C1 C14 H14A 108.9 . . ?
C1 C14 H14B 108.9 . . ?
C1 C14 C15 113.2(11) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N1 C15 C14 114.8(10) . . ?
N1 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
N1 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
N1 C16 C17 109.2(10) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
N2 C17 C16 109.4(10) . . ?
N2 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 N2 119.7(11) . . ?
C23 C18 N2 119.9(11) . . ?
C23 C18 C19 120.4(11) . . ?
C18 C19 C24 123.7(11) . . ?
C20 C19 C18 118.0(12) . . ?
C20 C19 C24 118.3(12) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.7(13) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.3(12) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 118.7 . . ?
C21 C22 C23 122.6(12) . . ?
C23 C22 H22 118.7 . . ?
C18 C23 C27 123.9(11) . . ?
C22 C23 C18 117.9(12) . . ?
C22 C23 C27 117.9(12) . . ?
C19 C24 H24 107.5 . . ?
C19 C24 C25 111.8(12) . . ?
C19 C24 C26 112.4(12) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 110.0(12) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.3 . . ?
C23 C27 C28 111.7(11) . . ?
C28 C27 H27 107.3 . . ?
C29 C27 C23 112.4(11) . . ?
C29 C27 H27 107.3 . . ?
C29 C27 C28 110.7(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Rh1 C30 H30 114.7 . . ?
C31 C30 Rh1 70.9(8) . . ?
C31 C30 H30 114.7 . . ?
C31 C30 C37 122.3(13) . . ?
C37 C30 Rh1 111.6(10) . . ?
C37 C30 H30 114.7 . . ?
Rh1 C31 H31 113.5 . . ?
C30 C31 Rh1 70.4(8) . . ?
C30 C31 H31 113.5 . . ?
C30 C31 C32 126.1(13) . . ?
C32 C31 Rh1 111.9(10) . . ?
C32 C31 H31 113.5 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C31 C32 C33 112.9(12) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.7(11) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
Rh1 C34 H34 114.2 . . ?
C33 C34 Rh1 112.5(9) . . ?
C33 C34 H34 114.2 . . ?
C35 C34 Rh1 73.2(8) . . ?
C35 C34 C33 122.0(13) . . ?
C35 C34 H34 114.2 . . ?
Rh1 C35 H35 114.5 . . ?
C34 C35 Rh1 69.4(8) . . ?
C34 C35 H35 114.5 . . ?
C34 C35 C36 125.8(13) . . ?
C36 C35 Rh1 108.7(10) . . ?
C36 C35 H35 114.5 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C35 113.2(12) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C30 C37 H37A 108.7 . . ?
C30 C37 H37B 108.7 . . ?
C36 C37 C30 114.1(12) . . ?
C36 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?

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
Sn1 N1 C15 C14 -62.3(13) . . . . ?
Sn1 N1 C15 C14 -177.1(9) 3_666 . . . ?
Sn1 N1 C16 C17 -38.2(11) . . . . ?
Sn1 N1 C16 C17 67.7(10) 3_666 . . . ?
Sn1 N2 C17 C16 -40.7(12) . . . . ?
Sn1 N2 C18 C19 -125.4(11) . . . . ?
Sn1 N2 C18 C23 53.5(16) . . . . ?
Rh1 C1 C2 C3 114.4(14) . . . . ?
Rh1 C1 C2 C7 -60.3(8) . . . . ?
Rh1 C1 C13 C8 61.6(9) . . . . ?
Rh1 C1 C13 C12 -112.5(14) . . . . ?
Rh1 C1 C14 C15 -174.9(9) . . . . ?
Rh1 C2 C3 C4 -88.9(14) . . . . ?
Rh1 C2 C7 C6 119.1(11) . . . . ?
Rh1 C2 C7 C8 -65.1(8) . . . . ?
Rh1 C7 C8 C9 114.5(13) . . . . ?
Rh1 C7 C8 C13 -61.0(9) . . . . ?
Rh1 C8 C9 C10 -88.0(14) . . . . ?
Rh1 C8 C13 C1 -56.9(8) . . . . ?
Rh1 C8 C13 C12 117.9(12) . . . . ?
Rh1 C30 C31 C32 103.3(14) . . . . ?
Rh1 C30 C37 C36 11.1(16) . . . . ?
Rh1 C31 C32 C33 33.2(15) . . . . ?
Rh1 C34 C35 C36 98.7(14) . . . . ?
Rh1 C35 C36 C37 33.3(15) . . . . ?
N1 C16 C17 N2 52.7(13) . . . . ?
N2 C18 C19 C20 179.1(12) . . . . ?
N2 C18 C19 C24 -2(2) . . . . ?
N2 C18 C23 C22 -177.7(12) . . . . ?
N2 C18 C23 C27 8.4(19) . . . . ?
C1 C2 C3 C4 -175.3(13) . . . . ?
C1 C2 C7 Rh1 56.6(8) . . . . ?
C1 C2 C7 C6 175.8(11) . . . . ?
C1 C2 C7 C8 -8.5(13) . . . . ?
C1 C14 C15 N1 161.9(11) . . . . ?
C2 C1 C13 Rh1 -70.2(8) . . . . ?
C2 C1 C13 C8 -8.6(13) . . . . ?
C2 C1 C13 C12 177.3(13) . . . . ?
C2 C1 C14 C15 -80.3(16) . . . . ?
C2 C3 C4 C5 1.5(19) . . . . ?
C2 C7 C8 Rh1 64.2(8) . . . . ?
C2 C7 C8 C9 178.7(12) . . . . ?
C2 C7 C8 C13 3.2(14) . . . . ?
C3 C2 C7 Rh1 -118.7(11) . . . . ?
C3 C2 C7 C6 0.4(17) . . . . ?
C3 C2 C7 C8 176.2(11) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 -0.1(18) . . . . ?
C5 C6 C7 Rh1 87.4(14) . . . . ?
C5 C6 C7 C2 0.3(17) . . . . ?
C5 C6 C7 C8 -174.2(13) . . . . ?
C6 C7 C8 Rh1 -120.8(14) . . . . ?
C6 C7 C8 C9 -6(2) . . . . ?
C6 C7 C8 C13 178.2(13) . . . . ?
C7 C2 C3 C4 -1.2(18) . . . . ?
C7 C8 C9 C10 -178.2(13) . . . . ?
C7 C8 C13 Rh1 60.3(8) . . . . ?
C7 C8 C13 C1 3.4(14) . . . . ?
C7 C8 C13 C12 178.2(11) . . . . ?
C8 C9 C10 C11 4(2) . . . . ?
C9 C8 C13 Rh1 -115.8(11) . . . . ?
C9 C8 C13 C1 -172.7(11) . . . . ?
C9 C8 C13 C12 2.1(18) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C10 C11 C12 C13 1.6(18) . . . . ?
C11 C12 C13 Rh1 87.7(13) . . . . ?
C11 C12 C13 C1 172.1(13) . . . . ?
C11 C12 C13 C8 -1.3(18) . . . . ?
C13 C1 C2 Rh1 70.8(8) . . . . ?
C13 C1 C2 C3 -174.8(13) . . . . ?
C13 C1 C2 C7 10.5(13) . . . . ?
C13 C1 C14 C15 85.7(17) . . . . ?
C13 C8 C9 C10 -3.2(18) . . . . ?
C14 C1 C2 Rh1 -120.7(12) . . . . ?
C14 C1 C2 C3 -6(2) . . . . ?
C14 C1 C2 C7 179.1(11) . . . . ?
C14 C1 C13 Rh1 122.0(14) . . . . ?
C14 C1 C13 C8 -176.4(12) . . . . ?
C14 C1 C13 C12 10(2) . . . . ?
C15 N1 C16 C17 -167.8(10) . . . . ?
C16 N1 C15 C14 61.8(14) . . . . ?
C17 N2 C18 C19 65.2(16) . . . . ?
C17 N2 C18 C23 -116.0(13) . . . . ?
C18 N2 C17 C16 130.2(11) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C18 C19 C24 C25 120.9(14) . . . . ?
C18 C19 C24 C26 -114.8(14) . . . . ?
C18 C23 C27 C28 -115.3(15) . . . . ?
C18 C23 C27 C29 119.6(14) . . . . ?
C19 C18 C23 C22 1.1(19) . . . . ?
C19 C18 C23 C27 -172.8(12) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C19 C24 C25 -60.0(17) . . . . ?
C20 C19 C24 C26 64.3(16) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C18 -1(2) . . . . ?
C21 C22 C23 C27 173.6(13) . . . . ?
C22 C23 C27 C28 70.8(16) . . . . ?
C22 C23 C27 C29 -54.3(17) . . . . ?
C23 C18 C19 C20 0.3(19) . . . . ?
C23 C18 C19 C24 179.4(13) . . . . ?
C24 C19 C20 C21 178.5(13) . . . . ?
C30 C31 C32 C33 -48(2) . . . . ?
C31 C30 C37 C36 91.6(17) . . . . ?
C31 C32 C33 C34 -30.2(18) . . . . ?
C32 C33 C34 Rh1 13.0(16) . . . . ?
C32 C33 C34 C35 96.7(16) . . . . ?
C33 C34 C35 Rh1 -106.4(13) . . . . ?
C33 C34 C35 C36 -8(2) . . . . ?
C34 C35 C36 C37 -44(2) . . . . ?
C35 C36 C37 C30 -30.0(18) . . . . ?
C37 C30 C31 Rh1 -104.0(13) . . . . ?
C37 C30 C31 C32 -1(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
