# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_33apcm19
_database_code_depnum_ccdc_archive 'CCDC 2077133'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H80 B2 Br Li N4 O4 Sn'
_chemical_formula_sum            'C57 H80 B2 Br Li N4 O4 Sn'
_chemical_formula_weight         1112.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H40 N4 B2 O4 Sn1 Li1 Br1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   19.7798(9)
_cell_length_b                   16.8149(5)
_cell_length_c                   19.3768(9)
_cell_angle_alpha                90
_cell_angle_beta                 117.717(6)
_cell_angle_gamma                90
_cell_volume                     5705.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9581
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.1680
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    4.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25422
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.540
_diffrn_reflns_theta_min         3.644
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -36.00   1.00    4.22    --    0.00 178.00 120.00   42
  2  ω      2.00  49.00   1.00    4.22    --    0.00 -99.00   0.00   47
  3  ω      1.00  26.00   1.00    4.22    --    0.00 -99.00-180.00   25
  4  ω    -97.00 -47.00   1.00    4.22    --    0.00-178.00-150.00   50
  5  ω    -48.00  24.00   1.00   16.90    --  -60.50  30.00  60.00   72
  6  ω    -46.00  28.00   1.00   16.90    --  -60.50  45.00 -30.00   74
  7  ω   -150.00 -79.00   1.00   16.90    --  -60.50-125.00 -60.00   71
  8  ω   -131.00 -91.00   1.00   16.90    --  -60.50 -94.00 -30.00   40
  9  ω    -44.00   4.00   1.00   16.90    --  -60.50  30.00 -60.00   48
 10  ω     94.00 137.00   1.00   16.90    --   60.50 125.00 -90.00   43
 11  ω    112.00 139.00   1.00   16.90    --   60.50 113.00  91.00   27
 12  ω     39.00  75.00   1.00   20.00    --  121.00 -37.00 -90.00   36
 13  ω     31.00 102.00   1.00   20.00    --  121.00 -50.00-120.00   71
 14  ω     52.00  90.00   1.00   20.00    --  121.00 -25.00-150.00   38
 15  ω     30.00  63.00   1.00   20.00    --  121.00 -25.00  90.00   33
 16  ω     41.00  84.00   1.00   20.00    --  121.00 -50.00  90.00   43
 17  ω     90.00 124.00   1.00   20.00    --  121.00  50.00-180.00   34
 18  ω    113.00 171.00   1.00   20.00    --  121.00  63.00  30.00   58
 19  ω     77.00 105.00   1.00   20.00    --  121.00 -50.00 -90.00   28
 20  ω     30.00  84.00   1.00   20.00    --  121.00 -37.00  30.00   54
 21  ω     52.00  83.00   1.00   20.00    --  121.00 -25.00  30.00   31
 22  ω    136.00 164.00   1.00   20.00    --  121.00  50.00-180.00   28
 23  ω     31.00  82.00   1.00   20.00    --  121.00 -25.00 -60.00   51
 24  ω     26.00 177.00   1.00   20.00    --  121.00   0.00-180.00  151
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0602743000
_diffrn_orient_matrix_UB_12      -0.0382378000
_diffrn_orient_matrix_UB_13      -0.0762299000
_diffrn_orient_matrix_UB_21      -0.0623577000
_diffrn_orient_matrix_UB_22      0.0529624000
_diffrn_orient_matrix_UB_23      0.0026387000
_diffrn_orient_matrix_UB_31      0.0154089000
_diffrn_orient_matrix_UB_32      0.0641497000
_diffrn_orient_matrix_UB_33      -0.0475312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9830
_reflns_number_total             11843
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         11843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0497
_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)+(0.0815P)²+3.8902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1441
_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:
 C50(H50), C12(H12), C24(H24), C9(H9), C35(H35), C47(H47), C38(H38), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C103(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C100(H10G,H10H)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C2(H2), C28(H28), C1(H1), C19(H19), C17(H17), C18(H18), C44(H44),
 C7(H7), C43(H43), C45(H45), C33(H33), C31(H31), C32(H32), C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C52(H52A,H52B,H52C), C14(H14A,H14B,H14C), C51(H51A,H51B,
 H51C), C36(H36A,H36B,H36C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C23(H23A,
 H23B,H23C), C10(H10I,H10J,H10K), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C),
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C22(H22A,H22B,
 H22C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.16194(2) 0.56886(2) 0.28121(2) 0.03628(9) Uani 1 1 d . . . . .
Br1 Br 0.06778(2) 0.53237(3) 0.13473(3) 0.05121(12) Uani 1 1 d . . . . .
O1 O 0.19000(15) 0.44660(13) 0.29336(14) 0.0332(5) Uani 1 1 d . . . . .
O3 O 0.25411(15) 0.59689(15) 0.25817(14) 0.0377(5) Uani 1 1 d . . . . .
O2 O 0.25524(15) 0.50075(14) 0.17880(15) 0.0381(5) Uani 1 1 d . . . . .
N2 N 0.23836(15) 0.32085(16) 0.37080(15) 0.0290(5) Uani 1 1 d . . . . .
O4 O 0.16678(17) 0.34617(18) 0.11742(17) 0.0511(7) Uani 1 1 d . . . . .
N1 N 0.21222(16) 0.42340(16) 0.43142(16) 0.0309(6) Uani 1 1 d . . . . .
N4 N 0.33337(15) 0.61646(16) 0.11387(15) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.35138(15) 0.70218(16) 0.21160(15) 0.0290(5) Uani 1 1 d . . . . .
C27 C 0.37341(19) 0.6831(2) 0.10946(19) 0.0330(7) Uani 1 1 d . . . . .
H27 H 0.389407 0.691484 0.071868 0.040 Uiso 1 1 calc R U . . .
C53 C 0.27260(19) 0.56906(19) 0.20625(18) 0.0307(6) Uani 1 1 d . . . . .
C3 C 0.2362(2) 0.26258(19) 0.31534(19) 0.0322(6) Uani 1 1 d . . . . .
C2 C 0.2535(2) 0.2978(2) 0.44614(19) 0.0350(7) Uani 1 1 d . . . . .
H2 H 0.271210 0.247940 0.467871 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1689(2) 0.2188(2) 0.27363(19) 0.0352(7) Uani 1 1 d . . . . .
C16 C 0.1040(2) 0.5001(2) 0.42410(19) 0.0343(7) Uani 1 1 d . . . . .
C15 C 0.1828(2) 0.49400(19) 0.44852(19) 0.0323(7) Uani 1 1 d . . . . .
C28 C 0.38516(19) 0.7331(2) 0.16795(19) 0.0330(7) Uani 1 1 d . . . . .
H28 H 0.411669 0.780960 0.177939 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3154(2) 0.5549(2) 0.05575(19) 0.0327(7) Uani 1 1 d . . . . .
C4 C 0.3018(2) 0.2504(2) 0.3063(2) 0.0356(7) Uani 1 1 d . . . . .
C34 C 0.2506(2) 0.5645(2) -0.0164(2) 0.0362(7) Uani 1 1 d . . . . .
C41 C 0.36652(19) 0.74098(19) 0.28359(19) 0.0313(6) Uani 1 1 d . . . . .
C46 C 0.4295(2) 0.7160(2) 0.3520(2) 0.0366(7) Uani 1 1 d . . . . .
C42 C 0.3225(2) 0.8073(2) 0.2816(2) 0.0361(7) Uani 1 1 d . . . . .
C1 C 0.2386(2) 0.3583(2) 0.4823(2) 0.0364(7) Uani 1 1 d . . . . .
H1 H 0.244866 0.357130 0.532904 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2013(2) 0.6279(2) 0.4970(2) 0.0434(8) Uani 1 1 d . . . . .
H19 H 0.233278 0.670692 0.521694 0.052 Uiso 1 1 calc R U . . .
C50 C 0.2540(2) 0.8330(2) 0.2060(2) 0.0409(8) Uani 1 1 d . . . . .
H50 H 0.267158 0.824236 0.163727 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0759(2) 0.5725(2) 0.4358(2) 0.0384(8) Uani 1 1 d . . . . .
H17 H 0.023771 0.578164 0.419051 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3749(2) 0.2969(2) 0.3555(2) 0.0404(8) Uani 1 1 d . . . . .
H12 H 0.378759 0.303052 0.407457 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0506(2) 0.4300(2) 0.3883(2) 0.0401(8) Uani 1 1 d . . . . .
H24 H 0.079433 0.386910 0.380107 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1239(2) 0.6355(2) 0.4717(2) 0.0438(8) Uani 1 1 d . . . . .
H18 H 0.104163 0.683126 0.478949 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2328(2) 0.5574(2) 0.4864(2) 0.0387(8) Uani 1 1 d . . . . .
C30 C 0.3665(2) 0.4916(2) 0.0711(2) 0.0404(8) Uani 1 1 d . . . . .
C9 C 0.0994(2) 0.2311(2) 0.2851(2) 0.0407(8) Uani 1 1 d . . . . .
H9 H 0.116445 0.255293 0.336555 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4065(2) 0.8247(2) 0.4194(2) 0.0448(9) Uani 1 1 d . . . . .
H44 H 0.420522 0.853403 0.465096 0.054 Uiso 1 1 calc R U . . .
C7 C 0.1690(2) 0.1633(2) 0.2198(2) 0.0447(8) Uani 1 1 d . . . . .
H7 H 0.125289 0.133217 0.191046 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3441(2) 0.8483(2) 0.3514(2) 0.0433(8) Uani 1 1 d . . . . .
H43 H 0.315885 0.892225 0.352125 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4478(2) 0.7590(2) 0.4200(2) 0.0427(8) Uani 1 1 d . . . . .
H45 H 0.488763 0.742767 0.466541 0.051 Uiso 1 1 calc R U . . .
C35 C 0.1949(2) 0.6326(2) -0.0322(2) 0.0392(7) Uani 1 1 d . . . . .
H35 H 0.217495 0.669487 0.011950 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2384(2) 0.5088(2) -0.0744(2) 0.0435(8) Uani 1 1 d . . . . .
H33 H 0.195555 0.513525 -0.122819 0.052 Uiso 1 1 calc R U . . .
C47 C 0.4790(2) 0.6460(2) 0.3537(2) 0.0422(8) Uani 1 1 d . . . . .
H47 H 0.451800 0.617263 0.304243 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3522(3) 0.4386(2) 0.0110(3) 0.0472(9) Uani 1 1 d . . . . .
H31 H 0.385759 0.396626 0.019543 0.057 Uiso 1 1 calc R U . . .
C26 C -0.0174(3) 0.4499(3) 0.3103(3) 0.0553(11) Uani 1 1 d . . . . .
H26A H -0.046253 0.492323 0.317155 0.083 Uiso 1 1 calc R U . . .
H26B H -0.049355 0.403793 0.290471 0.083 Uiso 1 1 calc R U . . .
H26C H 0.000336 0.466134 0.274032 0.083 Uiso 1 1 calc R U . . .
C52 C 0.1835(2) 0.7817(3) 0.1885(3) 0.0494(9) Uani 1 1 d . . . . .
H52A H 0.195118 0.726816 0.185372 0.074 Uiso 1 1 calc R U . . .
H52B H 0.141795 0.797966 0.139770 0.074 Uiso 1 1 calc R U . . .
H52C H 0.169436 0.788308 0.229388 0.074 Uiso 1 1 calc R U . . .
B1 B 0.2114(2) 0.4016(2) 0.3589(2) 0.0301(7) Uani 1 1 d . . . . .
C32 C 0.2887(3) 0.4468(2) -0.0617(2) 0.0473(9) Uani 1 1 d . . . . .
H32 H 0.280130 0.410759 -0.101347 0.057 Uiso 1 1 calc R U . . .
C38 C 0.4366(3) 0.4821(3) 0.1504(3) 0.0548(11) Uani 1 1 d . . . . .
H38 H 0.426117 0.509188 0.189213 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2977(2) 0.1946(2) 0.2514(2) 0.0463(9) Uani 1 1 d . . . . .
H5 H 0.340100 0.186036 0.243564 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3183(2) 0.5499(3) 0.5177(3) 0.0504(10) Uani 1 1 d . . . . .
H21 H 0.328394 0.500759 0.496893 0.061 Uiso 1 1 calc R U . . .
C103 C 0.0910(3) 0.3184(3) 0.0645(3) 0.0545(10) Uani 1 1 d . . . . .
H10A H 0.052997 0.356357 0.061906 0.065 Uiso 1 1 calc R U . . .
H10B H 0.081121 0.267734 0.082037 0.065 Uiso 1 1 calc R U . . .
B2 B 0.3181(2) 0.6267(2) 0.1785(2) 0.0288(7) Uani 1 1 d . . . . .
C6 C 0.2316(3) 0.1519(2) 0.2083(2) 0.0506(10) Uani 1 1 d . . . . .
H6 H 0.229526 0.115394 0.171350 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4469(2) 0.2537(3) 0.3658(3) 0.0544(11) Uani 1 1 d . . . . .
H14A H 0.448065 0.201331 0.386117 0.082 Uiso 1 1 calc R U . . .
H14B H 0.491143 0.282854 0.401533 0.082 Uiso 1 1 calc R U . . .
H14C H 0.446813 0.249684 0.316359 0.082 Uiso 1 1 calc R U . . .
C51 C 0.2341(3) 0.9216(2) 0.2048(3) 0.0593(12) Uani 1 1 d . . . . .
H51A H 0.213617 0.930739 0.240262 0.089 Uiso 1 1 calc R U . . .
H51B H 0.196970 0.936366 0.153014 0.089 Uiso 1 1 calc R U . . .
H51C H 0.279430 0.953000 0.220173 0.089 Uiso 1 1 calc R U . . .
C36 C 0.1804(3) 0.6788(3) -0.1060(2) 0.0511(10) Uani 1 1 d . . . . .
H36A H 0.227572 0.700830 -0.099976 0.077 Uiso 1 1 calc R U . . .
H36B H 0.144673 0.720920 -0.114243 0.077 Uiso 1 1 calc R U . . .
H36C H 0.159806 0.643463 -0.149958 0.077 Uiso 1 1 calc R U . . .
C11 C 0.0430(2) 0.2887(3) 0.2245(3) 0.0538(10) Uani 1 1 d . . . . .
H11A H 0.068103 0.338334 0.227317 0.081 Uiso 1 1 calc R U . . .
H11B H 0.000567 0.297462 0.234787 0.081 Uiso 1 1 calc R U . . .
H11C H 0.024931 0.266348 0.173336 0.081 Uiso 1 1 calc R U . . .
C13 C 0.3725(3) 0.3802(3) 0.3235(3) 0.0547(10) Uani 1 1 d . . . . .
H13A H 0.367835 0.376524 0.272063 0.082 Uiso 1 1 calc R U . . .
H13B H 0.418621 0.407968 0.356959 0.082 Uiso 1 1 calc R U . . .
H13C H 0.329412 0.408481 0.321429 0.082 Uiso 1 1 calc R U . . .
C23 C 0.3575(3) 0.5435(3) 0.6062(3) 0.0594(12) Uani 1 1 d . . . . .
H23A H 0.345421 0.589418 0.627727 0.089 Uiso 1 1 calc R U . . .
H23B H 0.411790 0.540465 0.625416 0.089 Uiso 1 1 calc R U . . .
H23C H 0.340079 0.496468 0.621174 0.089 Uiso 1 1 calc R U . . .
C101 C 0.1520(3) 0.3613(3) -0.0084(3) 0.0678(14) Uani 1 1 d . . . . .
H10C H 0.171213 0.344257 -0.043816 0.081 Uiso 1 1 calc R U . . .
H10D H 0.136418 0.416575 -0.018669 0.081 Uiso 1 1 calc R U . . .
C102 C 0.0877(3) 0.3093(3) -0.0148(3) 0.0621(12) Uani 1 1 d . . . . .
H10E H 0.095595 0.254454 -0.024763 0.075 Uiso 1 1 calc R U . . .
H10F H 0.039087 0.327584 -0.056015 0.075 Uiso 1 1 calc R U . . .
C100 C 0.2097(3) 0.3493(3) 0.0741(3) 0.0655(14) Uani 1 1 d . . . . .
H10G H 0.237432 0.300060 0.079981 0.079 Uiso 1 1 calc R U . . .
H10H H 0.245872 0.392982 0.092061 0.079 Uiso 1 1 calc R U . . .
C10 C 0.0584(3) 0.1533(3) 0.2837(3) 0.0598(12) Uani 1 1 d . . . . .
H10I H 0.034276 0.132308 0.231667 0.090 Uiso 1 1 calc R U . . .
H10J H 0.020414 0.163431 0.300313 0.090 Uiso 1 1 calc R U . . .
H10K H 0.094783 0.115550 0.318225 0.090 Uiso 1 1 calc R U . . .
C25 C 0.0222(3) 0.4008(3) 0.4452(3) 0.0603(12) Uani 1 1 d . . . . .
H25A H 0.065153 0.391304 0.495282 0.091 Uiso 1 1 calc R U . . .
H25B H -0.006030 0.352378 0.425894 0.091 Uiso 1 1 calc R U . . .
H25C H -0.010187 0.440489 0.450095 0.091 Uiso 1 1 calc R U . . .
C37 C 0.1191(3) 0.6025(3) -0.0380(4) 0.0686(14) Uani 1 1 d . . . . .
H37A H 0.096415 0.565050 -0.080054 0.103 Uiso 1 1 calc R U . . .
H37B H 0.085025 0.646519 -0.047495 0.103 Uiso 1 1 calc R U . . .
H37C H 0.128559 0.576981 0.010004 0.103 Uiso 1 1 calc R U . . .
C40 C 0.4556(3) 0.3957(3) 0.1756(3) 0.0613(12) Uani 1 1 d . . . . .
H40A H 0.410436 0.368706 0.169587 0.092 Uiso 1 1 calc R U . . .
H40B H 0.493767 0.393672 0.229289 0.092 Uiso 1 1 calc R U . . .
H40C H 0.474774 0.370157 0.143887 0.092 Uiso 1 1 calc R U . . .
C48 C 0.5546(3) 0.6746(3) 0.3599(4) 0.0700(14) Uani 1 1 d . . . . .
H48A H 0.545046 0.710863 0.318095 0.105 Uiso 1 1 calc R U . . .
H48B H 0.583122 0.629823 0.356568 0.105 Uiso 1 1 calc R U . . .
H48C H 0.583395 0.701040 0.408910 0.105 Uiso 1 1 calc R U . . .
C49 C 0.4937(4) 0.5875(3) 0.4196(3) 0.0695(14) Uani 1 1 d . . . . .
H49A H 0.520738 0.614044 0.468851 0.104 Uiso 1 1 calc R U . . .
H49B H 0.523824 0.543809 0.417185 0.104 Uiso 1 1 calc R U . . .
H49C H 0.445909 0.567885 0.414127 0.104 Uiso 1 1 calc R U . . .
C22 C 0.3517(3) 0.6195(4) 0.4919(3) 0.0713(15) Uani 1 1 d . . . . .
H22A H 0.325770 0.623380 0.436099 0.107 Uiso 1 1 calc R U . . .
H22B H 0.405120 0.610529 0.509543 0.107 Uiso 1 1 calc R U . . .
H22C H 0.344943 0.668075 0.514057 0.107 Uiso 1 1 calc R U . . .
C39 C 0.5058(3) 0.5218(3) 0.1504(5) 0.092(2) Uani 1 1 d . . . . .
H39A H 0.513025 0.501164 0.108057 0.139 Uiso 1 1 calc R U . . .
H39B H 0.550342 0.511026 0.198817 0.139 Uiso 1 1 calc R U . . .
H39C H 0.497580 0.578168 0.144146 0.139 Uiso 1 1 calc R U . . .
Li1 Li 0.1885(4) 0.4279(3) 0.1934(4) 0.0403(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Br1 2.6428(5) . ?
Sn1 O1 2.114(2) . ?
Sn1 O3 2.122(2) . ?
Sn1 Li1 3.101(6) . ?
Br1 Li1 2.748(7) . ?
O1 B1 1.366(4) . ?
O1 Li1 1.948(7) . ?
O3 C53 1.307(4) . ?
O2 C53 1.245(4) . ?
O2 Li1 1.916(7) . ?
N2 C3 1.440(4) . ?
N2 C2 1.402(4) . ?
N2 B1 1.437(4) . ?
O4 C103 1.445(5) . ?
O4 C100 1.446(5) . ?
O4 Li1 1.912(6) . ?
N1 C15 1.427(4) . ?
N1 C1 1.402(4) . ?
N1 B1 1.445(4) . ?
N4 C27 1.398(4) . ?
N4 C29 1.447(4) . ?
N4 B2 1.429(4) . ?
N3 C28 1.399(4) . ?
N3 C41 1.440(4) . ?
N3 B2 1.437(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.342(5) . ?
C53 B2 1.577(5) . ?
C3 C8 1.402(5) . ?
C3 C4 1.402(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.343(5) . ?
C8 C9 1.506(5) . ?
C8 C7 1.400(5) . ?
C16 C15 1.405(5) . ?
C16 C17 1.401(5) . ?
C16 C24 1.518(5) . ?
C15 C20 1.407(5) . ?
C28 H28 0.9300 . ?
C29 C34 1.399(5) . ?
C29 C30 1.401(5) . ?
C4 C12 1.526(5) . ?
C4 C5 1.393(5) . ?
C34 C35 1.518(5) . ?
C34 C33 1.397(5) . ?
C41 C46 1.396(5) . ?
C41 C42 1.404(5) . ?
C46 C45 1.395(5) . ?
C46 C47 1.522(5) . ?
C42 C50 1.523(5) . ?
C42 C43 1.397(5) . ?
C1 H1 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.380(6) . ?
C19 C20 1.399(5) . ?
C50 H50 0.9800 . ?
C50 C52 1.538(6) . ?
C50 C51 1.538(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(5) . ?
C12 H12 0.9800 . ?
C12 C14 1.527(5) . ?
C12 C13 1.522(6) . ?
C24 H24 0.9800 . ?
C24 C26 1.521(6) . ?
C24 C25 1.532(6) . ?
C18 H18 0.9300 . ?
C20 C21 1.513(5) . ?
C30 C31 1.388(5) . ?
C30 C38 1.525(6) . ?
C9 H9 0.9800 . ?
C9 C11 1.530(6) . ?
C9 C10 1.532(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.380(6) . ?
C44 C45 1.371(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.369(6) . ?
C43 H43 0.9300 . ?
C45 H45 0.9300 . ?
C35 H35 0.9800 . ?
C35 C36 1.531(5) . ?
C35 C37 1.536(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.381(6) . ?
C47 H47 0.9800 . ?
C47 C48 1.522(6) . ?
C47 C49 1.528(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C32 H32 0.9300 . ?
C38 H38 0.9800 . ?
C38 C40 1.524(6) . ?
C38 C39 1.524(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(6) . ?
C21 H21 0.9800 . ?
C21 C23 1.522(7) . ?
C21 C22 1.536(7) . ?
C103 H10A 0.9700 . ?
C103 H10B 0.9700 . ?
C103 C102 1.515(6) . ?
C6 H6 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 C102 1.501(7) . ?
C101 C100 1.483(8) . ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
C100 H10G 0.9700 . ?
C100 H10H 0.9700 . ?
C10 H10I 0.9600 . ?
C10 H10J 0.9600 . ?
C10 H10K 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
Br1 Sn1 Li1 56.49(13) . . ?
O1 Sn1 Br1 84.90(7) . . ?
O1 Sn1 O3 91.87(10) . . ?
O1 Sn1 Li1 38.30(14) . . ?
O3 Sn1 Br1 94.06(7) . . ?
O3 Sn1 Li1 70.92(14) . . ?
Sn1 Br1 Li1 70.20(13) . . ?
B1 O1 Sn1 126.5(2) . . ?
B1 O1 Li1 133.6(3) . . ?
Li1 O1 Sn1 99.5(2) . . ?
C53 O3 Sn1 131.2(2) . . ?
C53 O2 Li1 126.8(3) . . ?
C2 N2 C3 120.4(3) . . ?
C2 N2 B1 108.2(3) . . ?
B1 N2 C3 130.0(3) . . ?
C103 O4 C100 107.1(3) . . ?
C103 O4 Li1 124.5(3) . . ?
C100 O4 Li1 116.0(3) . . ?
C15 N1 B1 128.0(3) . . ?
C1 N1 C15 123.1(3) . . ?
C1 N1 B1 108.5(3) . . ?
C27 N4 C29 117.8(3) . . ?
C27 N4 B2 108.3(3) . . ?
B2 N4 C29 133.8(3) . . ?
C28 N3 C41 118.3(3) . . ?
C28 N3 B2 107.9(3) . . ?
B2 N3 C41 132.7(3) . . ?
N4 C27 H27 125.3 . . ?
C28 C27 N4 109.4(3) . . ?
C28 C27 H27 125.3 . . ?
O3 C53 B2 116.8(3) . . ?
O2 C53 O3 122.6(3) . . ?
O2 C53 B2 120.6(3) . . ?
C8 C3 N2 118.6(3) . . ?
C8 C3 C4 122.5(3) . . ?
C4 C3 N2 118.9(3) . . ?
N2 C2 H2 125.0 . . ?
C1 C2 N2 109.9(3) . . ?
C1 C2 H2 125.0 . . ?
C3 C8 C9 122.0(3) . . ?
C7 C8 C3 116.8(3) . . ?
C7 C8 C9 121.3(3) . . ?
C15 C16 C24 121.6(3) . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 C24 120.3(3) . . ?
C16 C15 N1 119.4(3) . . ?
C16 C15 C20 121.4(3) . . ?
C20 C15 N1 119.2(3) . . ?
N3 C28 H28 125.3 . . ?
C27 C28 N3 109.5(3) . . ?
C27 C28 H28 125.3 . . ?
C34 C29 N4 118.3(3) . . ?
C34 C29 C30 122.4(3) . . ?
C30 C29 N4 119.1(3) . . ?
C3 C4 C12 120.8(3) . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C12 121.5(3) . . ?
C29 C34 C35 122.1(3) . . ?
C33 C34 C29 117.5(3) . . ?
C33 C34 C35 120.4(3) . . ?
C46 C41 N3 118.4(3) . . ?
C46 C41 C42 122.2(3) . . ?
C42 C41 N3 119.1(3) . . ?
C41 C46 C47 122.3(3) . . ?
C45 C46 C41 117.7(3) . . ?
C45 C46 C47 119.9(3) . . ?
C41 C42 C50 121.0(3) . . ?
C43 C42 C41 117.3(3) . . ?
C43 C42 C50 121.7(3) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 N1 109.0(3) . . ?
C2 C1 H1 125.5 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C42 C50 H50 107.3 . . ?
C42 C50 C52 111.4(3) . . ?
C42 C50 C51 113.4(4) . . ?
C52 C50 H50 107.3 . . ?
C52 C50 C51 109.9(3) . . ?
C51 C50 H50 107.3 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C4 C12 H12 107.1 . . ?
C4 C12 C14 113.2(3) . . ?
C14 C12 H12 107.1 . . ?
C13 C12 C4 112.1(3) . . ?
C13 C12 H12 107.1 . . ?
C13 C12 C14 110.0(4) . . ?
C16 C24 H24 108.3 . . ?
C16 C24 C26 113.0(3) . . ?
C16 C24 C25 109.3(3) . . ?
C26 C24 H24 108.3 . . ?
C26 C24 C25 109.5(4) . . ?
C25 C24 H24 108.3 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C15 C20 C21 122.0(3) . . ?
C19 C20 C15 117.7(3) . . ?
C19 C20 C21 120.2(3) . . ?
C29 C30 C38 121.5(3) . . ?
C31 C30 C29 117.7(4) . . ?
C31 C30 C38 120.9(4) . . ?
C8 C9 H9 107.5 . . ?
C8 C9 C11 111.3(3) . . ?
C8 C9 C10 113.1(4) . . ?
C11 C9 H9 107.5 . . ?
C11 C9 C10 109.6(4) . . ?
C10 C9 H9 107.5 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C45 C44 C43 120.3(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.9(4) . . ?
C6 C7 H7 119.1 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.2(4) . . ?
C44 C45 H45 119.4 . . ?
C34 C35 H35 107.8 . . ?
C34 C35 C36 112.0(3) . . ?
C34 C35 C37 110.9(3) . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C37 110.3(4) . . ?
C37 C35 H35 107.8 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.5(4) . . ?
C32 C33 H33 119.2 . . ?
C46 C47 H47 107.8 . . ?
C46 C47 C48 110.8(4) . . ?
C46 C47 C49 112.8(3) . . ?
C48 C47 H47 107.8 . . ?
C48 C47 C49 109.8(4) . . ?
C49 C47 H47 107.8 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 B1 N2 127.1(3) . . ?
O1 B1 N1 128.5(3) . . ?
N2 B1 N1 104.4(3) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C30 C38 H38 107.9 . . ?
C40 C38 C30 113.4(4) . . ?
C40 C38 H38 107.9 . . ?
C40 C38 C39 109.2(4) . . ?
C39 C38 C30 110.4(4) . . ?
C39 C38 H38 107.9 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C20 C21 H21 108.0 . . ?
C20 C21 C23 110.2(4) . . ?
C20 C21 C22 112.1(4) . . ?
C23 C21 H21 108.0 . . ?
C23 C21 C22 110.5(4) . . ?
C22 C21 H21 108.0 . . ?
O4 C103 H10A 110.3 . . ?
O4 C103 H10B 110.3 . . ?
O4 C103 C102 107.1(4) . . ?
H10A C103 H10B 108.5 . . ?
C102 C103 H10A 110.3 . . ?
C102 C103 H10B 110.3 . . ?
N4 B2 N3 104.9(3) . . ?
N4 B2 C53 127.7(3) . . ?
N3 B2 C53 127.4(3) . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H10C C101 H10D 109.2 . . ?
C102 C101 H10C 111.4 . . ?
C102 C101 H10D 111.4 . . ?
C100 C101 H10C 111.4 . . ?
C100 C101 H10D 111.4 . . ?
C100 C101 C102 102.0(4) . . ?
C103 C102 H10E 111.2 . . ?
C103 C102 H10F 111.2 . . ?
C101 C102 C103 102.8(4) . . ?
C101 C102 H10E 111.2 . . ?
C101 C102 H10F 111.2 . . ?
H10E C102 H10F 109.1 . . ?
O4 C100 C101 105.4(4) . . ?
O4 C100 H10G 110.7 . . ?
O4 C100 H10H 110.7 . . ?
C101 C100 H10G 110.7 . . ?
C101 C100 H10H 110.7 . . ?
H10G C100 H10H 108.8 . . ?
C9 C10 H10I 109.5 . . ?
C9 C10 H10J 109.5 . . ?
C9 C10 H10K 109.5 . . ?
H10I C10 H10J 109.5 . . ?
H10I C10 H10K 109.5 . . ?
H10J C10 H10K 109.5 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Br1 Li1 Sn1 53.31(11) . . ?
O1 Li1 Sn1 42.25(14) . . ?
O1 Li1 Br1 85.2(2) . . ?
O2 Li1 Sn1 84.1(2) . . ?
O2 Li1 Br1 93.2(3) . . ?
O2 Li1 O1 110.5(3) . . ?
O4 Li1 Sn1 159.6(4) . . ?
O4 Li1 Br1 107.5(3) . . ?
O4 Li1 O1 140.9(4) . . ?
O4 Li1 O2 105.6(3) . . ?

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 O1 B1 N2 -172.9(2) . . . . ?
Sn1 O1 B1 N1 7.2(5) . . . . ?
Sn1 O3 C53 O2 -27.4(5) . . . . ?
Sn1 O3 C53 B2 152.0(2) . . . . ?
O3 C53 B2 N4 -168.3(3) . . . . ?
O3 C53 B2 N3 9.8(5) . . . . ?
O2 C53 B2 N4 11.2(5) . . . . ?
O2 C53 B2 N3 -170.7(3) . . . . ?
N2 C3 C8 C9 0.2(5) . . . . ?
N2 C3 C8 C7 179.4(3) . . . . ?
N2 C3 C4 C12 1.2(5) . . . . ?
N2 C3 C4 C5 -179.0(3) . . . . ?
N2 C2 C1 N1 0.7(4) . . . . ?
O4 C103 C102 C101 -20.6(5) . . . . ?
N1 C15 C20 C19 175.2(3) . . . . ?
N1 C15 C20 C21 -6.9(5) . . . . ?
N4 C27 C28 N3 -1.7(4) . . . . ?
N4 C29 C34 C35 -6.3(5) . . . . ?
N4 C29 C34 C33 173.6(3) . . . . ?
N4 C29 C30 C31 -172.7(3) . . . . ?
N4 C29 C30 C38 5.9(5) . . . . ?
N3 C41 C46 C45 174.0(3) . . . . ?
N3 C41 C46 C47 -4.3(5) . . . . ?
N3 C41 C42 C50 6.8(5) . . . . ?
N3 C41 C42 C43 -173.5(3) . . . . ?
C27 N4 C29 C34 -83.1(4) . . . . ?
C27 N4 C29 C30 91.6(4) . . . . ?
C27 N4 B2 N3 -0.2(3) . . . . ?
C27 N4 B2 C53 178.2(3) . . . . ?
C3 N2 C2 C1 -168.4(3) . . . . ?
C3 N2 B1 O1 -13.4(6) . . . . ?
C3 N2 B1 N1 166.6(3) . . . . ?
C3 C8 C9 C11 95.4(4) . . . . ?
C3 C8 C9 C10 -140.7(4) . . . . ?
C3 C8 C7 C6 0.1(6) . . . . ?
C3 C4 C12 C14 154.3(4) . . . . ?
C3 C4 C12 C13 -80.5(4) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C2 N2 C3 C8 82.3(4) . . . . ?
C2 N2 C3 C4 -96.3(4) . . . . ?
C2 N2 B1 O1 -179.7(3) . . . . ?
C2 N2 B1 N1 0.2(3) . . . . ?
C8 C3 C4 C12 -177.3(3) . . . . ?
C8 C3 C4 C5 2.5(5) . . . . ?
C8 C7 C6 C5 1.3(6) . . . . ?
C16 C15 C20 C19 -1.9(5) . . . . ?
C16 C15 C20 C21 176.0(4) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C15 N1 C1 C2 172.3(3) . . . . ?
C15 N1 B1 O1 7.7(6) . . . . ?
C15 N1 B1 N2 -172.2(3) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
C15 C16 C24 C26 -127.4(4) . . . . ?
C15 C16 C24 C25 110.4(4) . . . . ?
C15 C20 C21 C23 -105.8(4) . . . . ?
C15 C20 C21 C22 130.7(4) . . . . ?
C28 N3 C41 C46 -89.5(4) . . . . ?
C28 N3 C41 C42 84.1(4) . . . . ?
C28 N3 B2 N4 -0.7(3) . . . . ?
C28 N3 B2 C53 -179.2(3) . . . . ?
C29 N4 C27 C28 -179.7(3) . . . . ?
C29 N4 B2 N3 -179.2(3) . . . . ?
C29 N4 B2 C53 -0.8(6) . . . . ?
C29 C34 C35 C36 127.5(4) . . . . ?
C29 C34 C35 C37 -108.8(4) . . . . ?
C29 C34 C33 C32 -0.5(6) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C29 C30 C38 C40 143.8(4) . . . . ?
C29 C30 C38 C39 -93.2(5) . . . . ?
C4 C3 C8 C9 178.6(3) . . . . ?
C4 C3 C8 C7 -2.1(5) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C34 C29 C30 C31 1.8(6) . . . . ?
C34 C29 C30 C38 -179.6(4) . . . . ?
C34 C33 C32 C31 1.1(6) . . . . ?
C41 N3 C28 C27 171.3(3) . . . . ?
C41 N3 B2 N4 -168.5(3) . . . . ?
C41 N3 B2 C53 13.1(6) . . . . ?
C41 C46 C45 C44 -1.5(5) . . . . ?
C41 C46 C47 C48 104.7(4) . . . . ?
C41 C46 C47 C49 -131.7(4) . . . . ?
C41 C42 C50 C52 79.9(4) . . . . ?
C41 C42 C50 C51 -155.5(4) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C46 C41 C42 C50 -179.9(3) . . . . ?
C46 C41 C42 C43 -0.1(5) . . . . ?
C42 C41 C46 C45 0.7(5) . . . . ?
C42 C41 C46 C47 -177.7(3) . . . . ?
C1 N1 C15 C16 -91.5(4) . . . . ?
C1 N1 C15 C20 91.3(4) . . . . ?
C1 N1 B1 O1 -179.9(3) . . . . ?
C1 N1 B1 N2 0.2(4) . . . . ?
C19 C20 C21 C23 72.0(5) . . . . ?
C19 C20 C21 C22 -51.5(5) . . . . ?
C50 C42 C43 C44 -179.8(4) . . . . ?
C17 C16 C15 N1 -174.7(3) . . . . ?
C17 C16 C15 C20 2.4(5) . . . . ?
C17 C16 C24 C26 54.6(5) . . . . ?
C17 C16 C24 C25 -67.6(5) . . . . ?
C12 C4 C5 C6 178.8(4) . . . . ?
C24 C16 C15 N1 7.2(5) . . . . ?
C24 C16 C15 C20 -175.7(3) . . . . ?
C24 C16 C17 C18 176.7(3) . . . . ?
C18 C19 C20 C15 0.3(6) . . . . ?
C18 C19 C20 C21 -177.6(4) . . . . ?
C20 C19 C18 C17 0.6(6) . . . . ?
C30 C29 C34 C35 179.1(3) . . . . ?
C30 C29 C34 C33 -1.0(5) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C9 C8 C7 C6 179.4(4) . . . . ?
C7 C8 C9 C11 -83.8(4) . . . . ?
C7 C8 C9 C10 40.1(5) . . . . ?
C43 C42 C50 C52 -99.9(4) . . . . ?
C43 C42 C50 C51 24.7(5) . . . . ?
C43 C44 C45 C46 1.9(6) . . . . ?
C45 C46 C47 C48 -73.6(5) . . . . ?
C45 C46 C47 C49 49.9(5) . . . . ?
C45 C44 C43 C42 -1.4(6) . . . . ?
C35 C34 C33 C32 179.4(4) . . . . ?
C33 C34 C35 C36 -52.3(5) . . . . ?
C33 C34 C35 C37 71.4(5) . . . . ?
C47 C46 C45 C44 176.9(4) . . . . ?
C31 C30 C38 C40 -37.6(6) . . . . ?
C31 C30 C38 C39 85.4(5) . . . . ?
B1 N2 C3 C8 -82.7(4) . . . . ?
B1 N2 C3 C4 98.8(4) . . . . ?
B1 N2 C2 C1 -0.5(4) . . . . ?
B1 N1 C15 C16 79.9(4) . . . . ?
B1 N1 C15 C20 -97.3(4) . . . . ?
B1 N1 C1 C2 -0.5(4) . . . . ?
C38 C30 C31 C32 -179.7(4) . . . . ?
C5 C4 C12 C14 -25.5(5) . . . . ?
C5 C4 C12 C13 99.7(4) . . . . ?
C103 O4 C100 C101 26.7(5) . . . . ?
B2 N4 C27 C28 1.2(4) . . . . ?
B2 N4 C29 C34 95.8(4) . . . . ?
B2 N4 C29 C30 -89.5(5) . . . . ?
B2 N3 C28 C27 1.5(4) . . . . ?
B2 N3 C41 C46 77.2(5) . . . . ?
B2 N3 C41 C42 -109.1(4) . . . . ?
C102 C101 C100 O4 -39.1(5) . . . . ?
C100 O4 C103 C102 -3.4(5) . . . . ?
C100 C101 C102 C103 35.8(5) . . . . ?
Li1 O1 B1 N2 -2.3(6) . . . . ?
Li1 O1 B1 N1 177.7(4) . . . . ?
Li1 O2 C53 O3 9.0(6) . . . . ?
Li1 O2 C53 B2 -170.5(3) . . . . ?
Li1 O4 C103 C102 136.9(4) . . . . ?
Li1 O4 C100 C101 -117.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.999
_oxdiff_exptl_absorpt_empirical_full_min 0.677
####################################################################### 
# 
# 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_potassiumborylcarboxylate
_database_code_depnum_ccdc_archive 'CCDC 2077139'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H144 B4 K4 N8 O8, 3(C6 H6)'
_chemical_formula_sum            'C126 H162 B4 K4 N8 O8'
_chemical_formula_weight         2116.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   29.0119(2)
_cell_length_b                   15.70550(10)
_cell_length_c                   28.1694(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.5680(10)
_cell_angle_gamma                90
_cell_volume                     12477.08(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21820
_cell_measurement_theta_min      3.1330
_cell_measurement_theta_max      76.1850

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             4536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.700
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            48535
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         76.613
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13016
_reflns_number_gt                11308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1336P)²+10.9986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13016
_refine_ls_number_parameters     699
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2100
_refine_ls_wR_factor_gt          0.1996
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.57013(2) 0.27582(3) 0.79498(2) 0.03787(14) Uani 1 1 d . . . . .
K2 K 0.48156(2) 0.43367(3) 0.81712(2) 0.03894(14) Uani 1 1 d . . . . .
O1 O 0.4834(2) 0.2699(5) 0.63388(9) 0.0550(19) Uani 0.78(2) 1 d . . P A 1
O1A O 0.4686(5) 0.2256(18) 0.6402(6) 0.054(6) Uani 0.22(2) 1 d . . P A 2
O2 O 0.53040(6) 0.26393(12) 0.70510(7) 0.0484(4) Uani 1 1 d . . . . .
O3 O 0.59158(10) 0.51169(19) 0.73880(8) 0.0789(8) Uani 1 1 d . . . B 1
O4 O 0.56291(7) 0.44185(12) 0.79336(7) 0.0492(4) Uani 1 1 d . . . . .
N1 N 0.53870(6) 0.12465(10) 0.59753(6) 0.0305(3) Uani 1 1 d . . . . .
N2 N 0.58858(6) 0.12171(10) 0.67284(6) 0.0280(3) Uani 1 1 d . . . . .
N3 N 0.60564(7) 0.59370(13) 0.86482(8) 0.0441(5) Uani 1 1 d . . . . .
N4 N 0.66653(7) 0.58986(13) 0.82676(9) 0.0477(5) Uani 1 1 d . . . . .
C1 C 0.50877(8) 0.15269(13) 0.55196(7) 0.0335(4) Uani 1 1 d . . . . .
C2 C 0.52745(9) 0.21267(14) 0.52446(8) 0.0404(5) Uani 1 1 d . . . . .
C3 C 0.49862(11) 0.23892(18) 0.47997(9) 0.0515(6) Uani 1 1 d . . . . .
H3 H 0.510177 0.280029 0.460896 0.062 Uiso 1 1 calc R U . . .
C4 C 0.45369(11) 0.2062(2) 0.46327(9) 0.0563(7) Uani 1 1 d . . . . .
H4 H 0.434859 0.223865 0.432552 0.068 Uiso 1 1 calc R U . . .
C5 C 0.43575(10) 0.14719(18) 0.49126(8) 0.0486(6) Uani 1 1 d . . . . .
H5 H 0.404708 0.124957 0.479515 0.058 Uiso 1 1 calc R U . . .
C6 C 0.46308(8) 0.12057(15) 0.53642(7) 0.0373(4) Uani 1 1 d . . . . .
C7 C 0.44290(9) 0.05769(16) 0.56722(8) 0.0408(5) Uani 1 1 d . . . . .
H7 H 0.462201 0.062342 0.601548 0.049 Uiso 1 1 calc R U . . .
C8 C 0.39158(12) 0.0775(3) 0.56781(14) 0.0744(10) Uani 1 1 d . . . . .
H8A H 0.389316 0.136154 0.578845 0.112 Uiso 1 1 calc R U . . .
H8B H 0.380974 0.038226 0.590124 0.112 Uiso 1 1 calc R U . . .
H8C H 0.371472 0.070701 0.534826 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4474(2) -0.0330(2) 0.55040(16) 0.0889(14) Uani 1 1 d . . . . .
H9A H 0.426914 -0.040747 0.517665 0.133 Uiso 1 1 calc R U . . .
H9B H 0.437702 -0.072605 0.573143 0.133 Uiso 1 1 calc R U . . .
H9C H 0.480381 -0.044268 0.549511 0.133 Uiso 1 1 calc R U . . .
C10 C 0.57600(10) 0.25196(15) 0.54268(9) 0.0453(5) Uani 1 1 d . . . . .
H10 H 0.593702 0.217142 0.570814 0.054 Uiso 1 1 calc R U . . .
C11 C 0.60461(15) 0.2527(3) 0.50366(14) 0.0762(10) Uani 1 1 d . . . . .
H11A H 0.607564 0.194387 0.492278 0.114 Uiso 1 1 calc R U . . .
H11B H 0.636245 0.275961 0.517497 0.114 Uiso 1 1 calc R U . . .
H11C H 0.588411 0.288051 0.476129 0.114 Uiso 1 1 calc R U . . .
C12 C 0.57111(13) 0.34252(18) 0.56113(12) 0.0613(7) Uani 1 1 d . . . . .
H12A H 0.555793 0.378841 0.533661 0.092 Uiso 1 1 calc R U . . .
H12B H 0.602612 0.365237 0.576164 0.092 Uiso 1 1 calc R U . . .
H12C H 0.551790 0.341394 0.585377 0.092 Uiso 1 1 calc R U . . .
C13 C 0.57349(9) 0.06287(14) 0.59845(8) 0.0390(5) Uani 1 1 d . . . . .
H13 H 0.575931 0.027651 0.571734 0.047 Uiso 1 1 calc R U . . .
C14 C 0.60302(8) 0.06095(14) 0.64307(8) 0.0375(5) Uani 1 1 d . . . . .
H14 H 0.629519 0.024102 0.652815 0.045 Uiso 1 1 calc R U . . .
C15 C 0.61699(6) 0.14132(12) 0.72036(7) 0.0285(4) Uani 1 1 d . . . . .
C16 C 0.61346(7) 0.09103(13) 0.76036(7) 0.0303(4) Uani 1 1 d . . . . .
C17 C 0.64302(8) 0.10975(15) 0.80596(8) 0.0363(4) Uani 1 1 d . . . . .
H17 H 0.641646 0.075450 0.833370 0.044 Uiso 1 1 calc R U . . .
C18 C 0.67442(8) 0.17795(15) 0.81168(8) 0.0395(5) Uani 1 1 d . . . . .
H18 H 0.694358 0.190075 0.842825 0.047 Uiso 1 1 calc R U . . .
C19 C 0.67651(8) 0.22819(14) 0.77177(9) 0.0381(4) Uani 1 1 d . . . . .
H19 H 0.697554 0.275404 0.776102 0.046 Uiso 1 1 calc R U . . .
C20 C 0.64854(7) 0.21102(13) 0.72566(8) 0.0328(4) Uani 1 1 d . . . . .
C21 C 0.65284(8) 0.26462(14) 0.68202(9) 0.0391(5) Uani 1 1 d . . . . .
H21 H 0.621337 0.263087 0.658126 0.047 Uiso 1 1 calc R U . . .
C22 C 0.68891(13) 0.2252(2) 0.65688(13) 0.0628(8) Uani 1 1 d . . . . .
H22A H 0.720419 0.226398 0.679141 0.094 Uiso 1 1 calc R U . . .
H22B H 0.689513 0.257680 0.627335 0.094 Uiso 1 1 calc R U . . .
H22C H 0.679963 0.166084 0.648008 0.094 Uiso 1 1 calc R U . . .
C23 C 0.66430(13) 0.35760(17) 0.69467(12) 0.0619(7) Uani 1 1 d . . . . .
H23A H 0.641943 0.380123 0.712758 0.093 Uiso 1 1 calc R U . . .
H23B H 0.661656 0.390401 0.664557 0.093 Uiso 1 1 calc R U . . .
H23C H 0.696683 0.362168 0.714853 0.093 Uiso 1 1 calc R U . . .
C24 C 0.57843(7) 0.01778(14) 0.75515(8) 0.0354(4) Uani 1 1 d . . . . .
H24 H 0.554401 0.025445 0.723595 0.042 Uiso 1 1 calc R U . . .
C25 C 0.60329(11) -0.06749(16) 0.75290(14) 0.0606(8) Uani 1 1 d . . . . .
H25A H 0.620260 -0.065829 0.726651 0.091 Uiso 1 1 calc R U . . .
H25B H 0.579667 -0.113229 0.746464 0.091 Uiso 1 1 calc R U . . .
H25C H 0.625878 -0.078044 0.784129 0.091 Uiso 1 1 calc R U . . .
C26 C 0.55206(9) 0.01616(19) 0.79614(9) 0.0479(5) Uani 1 1 d . . . . .
H26A H 0.574385 0.002761 0.827130 0.072 Uiso 1 1 calc R U . . .
H26B H 0.527168 -0.027333 0.789052 0.072 Uiso 1 1 calc R U . . .
H26C H 0.537717 0.072010 0.798544 0.072 Uiso 1 1 calc R U . . .
C27 C 0.51720(8) 0.23552(13) 0.66282(7) 0.0330(4) Uani 1 1 d . . . . .
C28 C 0.56466(8) 0.57672(14) 0.88358(8) 0.0367(4) Uani 1 1 d . . . . .
C29 C 0.56737(8) 0.51237(14) 0.91898(9) 0.0421(5) Uani 1 1 d D . . . .
C30 C 0.52716(9) 0.49607(16) 0.93643(9) 0.0436(5) Uani 1 1 d . . . . .
H30 H 0.528178 0.452735 0.960182 0.052 Uiso 1 1 calc R U . . .
C31 C 0.48593(8) 0.54155(16) 0.91993(8) 0.0406(5) Uani 1 1 d . . . . .
H31 H 0.458898 0.529489 0.932360 0.049 Uiso 1 1 calc R U . . .
C32 C 0.48381(8) 0.60479(14) 0.88529(8) 0.0369(4) Uani 1 1 d . . . . .
H32 H 0.455133 0.635549 0.874017 0.044 Uiso 1 1 calc R U . . .
C33 C 0.52315(8) 0.62419(14) 0.86660(7) 0.0344(4) Uani 1 1 d . . . . .
C34 C 0.52059(9) 0.69494(16) 0.82939(9) 0.0439(5) Uani 1 1 d . . . . .
H34 H 0.539876 0.676951 0.805996 0.053 Uiso 1 1 calc R U . . .
C35 C 0.47080(11) 0.71279(19) 0.80014(10) 0.0530(6) Uani 1 1 d . . . . .
H35A H 0.456368 0.659825 0.785270 0.079 Uiso 1 1 calc R U . . .
H35B H 0.471898 0.754277 0.774442 0.079 Uiso 1 1 calc R U . . .
H35C H 0.451858 0.735835 0.821746 0.079 Uiso 1 1 calc R U . . .
C36 C 0.54263(18) 0.7767(2) 0.85454(14) 0.0824(12) Uani 1 1 d . . . . .
H36A H 0.523220 0.797887 0.876177 0.124 Uiso 1 1 calc R U . . .
H36B H 0.544014 0.819902 0.829787 0.124 Uiso 1 1 calc R U . . .
H36C H 0.574766 0.764713 0.873725 0.124 Uiso 1 1 calc R U . . .
C37 C 0.6118(3) 0.4610(4) 0.9432(2) 0.0489(14) Uani 0.521(7) 1 d D U P C 1
H37 H 0.640203 0.494938 0.940256 0.059 Uiso 0.521(7) 1 calc R U P C 1
C37A C 0.6132(3) 0.4608(5) 0.9318(3) 0.0543(16) Uani 0.479(7) 1 d D U P C 2
H37A H 0.631728 0.469384 0.906327 0.065 Uiso 0.479(7) 1 calc R U P C 2
C38 C 0.6164(2) 0.4421(5) 0.99749(17) 0.0698(17) Uani 0.521(7) 1 d D U P C 1
H38A H 0.587531 0.413733 1.001731 0.105 Uiso 0.521(7) 1 calc R U P C 1
H38B H 0.620802 0.495526 1.015961 0.105 Uiso 0.521(7) 1 calc R U P C 1
H38C H 0.643761 0.404866 1.009498 0.105 Uiso 0.521(7) 1 calc R U P C 1
C38A C 0.6410(2) 0.4946(5) 0.9807(3) 0.089(2) Uani 0.479(7) 1 d D U P C 2
H38D H 0.623276 0.483641 1.005688 0.133 Uiso 0.479(7) 1 calc R U P C 2
H38E H 0.645895 0.556047 0.978214 0.133 Uiso 0.479(7) 1 calc DR U P C 2
H38F H 0.671856 0.465938 0.989776 0.133 Uiso 0.479(7) 1 calc DR U P C 2
C39 C 0.6129(2) 0.3774(4) 0.9162(3) 0.0577(15) Uani 0.521(7) 1 d D U P C 1
H39A H 0.586428 0.341414 0.920112 0.087 Uiso 0.521(7) 1 calc R U P C 1
H39B H 0.642901 0.348043 0.929604 0.087 Uiso 0.521(7) 1 calc R U P C 1
H39C H 0.609951 0.388923 0.881396 0.087 Uiso 0.521(7) 1 calc R U P C 1
C39A C 0.6031(3) 0.3671(3) 0.9366(3) 0.0596(17) Uani 0.479(7) 1 d D U P C 2
H39D H 0.590086 0.358291 0.965354 0.089 Uiso 0.479(7) 1 calc R U P C 2
H39E H 0.632617 0.334656 0.940407 0.089 Uiso 0.479(7) 1 calc R U P C 2
H39F H 0.580165 0.347781 0.907329 0.089 Uiso 0.479(7) 1 calc R U P C 2
C40 C 0.64306(10) 0.6449(2) 0.89040(13) 0.0666(9) Uani 1 1 d . . . . .
H40 H 0.643054 0.676113 0.919292 0.080 Uiso 1 1 calc R U . . .
C41 C 0.67861(10) 0.6428(2) 0.86768(14) 0.0672(10) Uani 1 1 d . . . . .
H41 H 0.707702 0.672792 0.877799 0.081 Uiso 1 1 calc R U . . .
C42 C 0.70188(8) 0.56195(14) 0.80164(10) 0.0425(5) Uani 1 1 d . . . . .
C43 C 0.70174(8) 0.59296(15) 0.75536(11) 0.0447(5) Uani 1 1 d . . . . .
C44 C 0.73674(8) 0.56371(17) 0.73282(11) 0.0466(5) Uani 1 1 d . . . . .
H44 H 0.737524 0.584394 0.701328 0.056 Uiso 1 1 calc R U . . .
C45 C 0.77032(8) 0.50508(16) 0.75557(10) 0.0454(5) Uani 1 1 d . . . . .
H45 H 0.793763 0.485571 0.739600 0.054 Uiso 1 1 calc R U . . .
C46 C 0.76978(8) 0.47503(16) 0.80132(10) 0.0445(5) Uani 1 1 d . . . . .
H46 H 0.792830 0.434448 0.816524 0.053 Uiso 1 1 calc R U . . .
C47 C 0.73601(8) 0.50306(15) 0.82575(9) 0.0423(5) Uani 1 1 d . . . . .
C48 C 0.73643(10) 0.46847(19) 0.87631(10) 0.0525(6) Uani 1 1 d . . . . .
H48 H 0.712457 0.501168 0.889279 0.063 Uiso 1 1 calc R U . . .
C49 C 0.78439(14) 0.4811(3) 0.91140(13) 0.0804(11) Uani 1 1 d . . . . .
H49A H 0.808335 0.447280 0.900434 0.121 Uiso 1 1 calc R U . . .
H49B H 0.782669 0.462589 0.944177 0.121 Uiso 1 1 calc R U . . .
H49C H 0.793097 0.541418 0.912245 0.121 Uiso 1 1 calc R U . . .
C50 C 0.72187(16) 0.3748(2) 0.87363(13) 0.0779(11) Uani 1 1 d . . . . .
H50A H 0.690777 0.368325 0.851018 0.117 Uiso 1 1 calc R U . . .
H50B H 0.720127 0.354999 0.906159 0.117 Uiso 1 1 calc R U . . .
H50C H 0.745384 0.340908 0.861999 0.117 Uiso 1 1 calc R U . . .
C51 C 0.66593(9) 0.6586(2) 0.73009(14) 0.0631(8) Uani 1 1 d . U . . .
H51 H 0.636577 0.651106 0.742475 0.076 Uiso 1 1 calc R U . . .
C52 C 0.65208(15) 0.6485(3) 0.67506(17) 0.0928(13) Uani 1 1 d . U . . .
H52A H 0.678777 0.665092 0.661259 0.139 Uiso 1 1 calc R U . . .
H52B H 0.624717 0.684839 0.661502 0.139 Uiso 1 1 calc R U . . .
H52C H 0.643811 0.588894 0.666856 0.139 Uiso 1 1 calc R U . . .
C53 C 0.68452(15) 0.7483(2) 0.7437(2) 0.1048(16) Uani 1 1 d . U . . .
H53A H 0.692418 0.754552 0.779323 0.157 Uiso 1 1 calc R U . . .
H53B H 0.660117 0.789992 0.729195 0.157 Uiso 1 1 calc R U . . .
H53C H 0.712969 0.758139 0.731372 0.157 Uiso 1 1 calc R U . . .
C54 C 0.58942(7) 0.49691(14) 0.78265(8) 0.0353(4) Uani 1 1 d . . . . .
C55 C 0.2069(3) 0.2785(7) 0.4947(4) 0.101(2) Uiso 0.5 1 d D U P D -1
H55 H 0.175661 0.289855 0.498021 0.121 Uiso 0.5 1 calc R U P D -1
C56 C 0.2337(3) 0.2141(6) 0.5214(3) 0.098(2) Uiso 0.5 1 d D U P D -1
H56 H 0.220802 0.181748 0.543739 0.118 Uiso 0.5 1 calc R U P D -1
C57 C 0.2784(3) 0.1966(7) 0.5161(4) 0.107(3) Uiso 0.5 1 d D U P D -1
H57 H 0.296616 0.153410 0.535570 0.129 Uiso 0.5 1 calc R U P D -1
C61 C 0.6927(3) 0.8824(5) 0.8858(3) 0.180(3) Uiso 1 1 d D U . . .
H61 H 0.668964 0.868525 0.857392 0.216 Uiso 1 1 calc R U . . .
C65 C 0.7202(3) 0.8776(6) 0.9724(3) 0.242(4) Uiso 1 1 d D U . . .
H65 H 0.716262 0.861086 1.003641 0.290 Uiso 1 1 calc R U . . .
C64 C 0.7595(3) 0.9202(5) 0.9673(3) 0.244(4) Uiso 1 1 d D U . . .
H64 H 0.783009 0.933876 0.995899 0.293 Uiso 1 1 calc R U . . .
C63 C 0.7672(3) 0.9453(5) 0.9215(4) 0.217(3) Uiso 1 1 d D U . . .
H63 H 0.795189 0.974782 0.919268 0.260 Uiso 1 1 calc R U . . .
C62 C 0.7329(3) 0.9257(5) 0.8804(3) 0.172(3) Uiso 1 1 d D U . . .
H62 H 0.736655 0.941348 0.848935 0.206 Uiso 1 1 calc R U . . .
B1 B 0.54722(8) 0.16314(13) 0.64474(8) 0.0274(4) Uani 1 1 d . . . . .
B2 B 0.61983(9) 0.55741(15) 0.82372(10) 0.0378(5) Uani 1 1 d . . . . .
C58 C 0.2977(3) 0.2415(7) 0.4824(4) 0.113(3) Uiso 0.5 1 d D U P D -1
H58 H 0.327853 0.226554 0.477314 0.136 Uiso 0.5 1 calc R U P D -1
C59 C 0.2717(4) 0.3087(7) 0.4564(4) 0.113(3) Uiso 0.5 1 d D U P D -1
H59 H 0.284927 0.341811 0.434671 0.136 Uiso 0.5 1 calc R U P D -1
C60 C 0.2270(3) 0.3267(6) 0.4624(4) 0.107(2) Uiso 0.5 1 d D U P D -1
H60 H 0.209376 0.372195 0.444583 0.128 Uiso 0.5 1 calc R U P D -1
C66 C 0.6861(3) 0.8590(5) 0.9304(4) 0.222(3) Uiso 1 1 d D U . . .
H66 H 0.657951 0.829876 0.932618 0.266 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1A 2.486(14) 2_656 ?
K1 O2 2.5307(18) . ?
K1 O4 2.6155(19) . ?
K1 O1 2.811(5) 2_656 ?
K1 O2 2.9223(18) 2_656 ?
K1 C27 3.106(2) 2_656 ?
K1 C17 3.326(2) . ?
K1 C18 3.327(2) . ?
K1 C19 3.385(2) . ?
K1 C16 3.395(2) . ?
K1 C15 3.4740(18) . ?
K1 C20 3.480(2) . ?
K2 O4 2.603(2) . ?
K2 O3 2.630(2) 2_656 ?
K2 O2 2.742(2) 2_656 ?
K2 O1 2.983(8) 2_656 ?
K2 O4 3.0795(19) 2_656 ?
K2 C27 3.162(2) 2_656 ?
K2 C54 3.226(2) 2_656 ?
K2 C32 3.295(2) . ?
K2 C31 3.332(2) . ?
K2 C33 3.401(2) . ?
K2 C30 3.453(2) . ?
K2 C28 3.500(2) . ?
O1 C27 1.242(3) . ?
O1A C27 1.414(13) . ?
O2 C27 1.245(3) . ?
O3 C54 1.273(3) . ?
O4 C54 1.241(3) . ?
N1 C13 1.396(3) . ?
N1 B1 1.429(3) . ?
N1 C1 1.440(2) . ?
N2 C14 1.398(2) . ?
N2 B1 1.430(3) . ?
N2 C15 1.431(2) . ?
N3 C40 1.406(3) . ?
N3 B2 1.435(3) . ?
N3 C28 1.435(3) . ?
N4 C41 1.398(3) . ?
N4 B2 1.431(3) . ?
N4 C42 1.444(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.406(3) . ?
C2 C3 1.396(3) . ?
C2 C10 1.513(4) . ?
C3 C4 1.377(5) . ?
C4 C5 1.394(4) . ?
C5 C6 1.396(3) . ?
C6 C7 1.520(3) . ?
C7 C9 1.516(4) . ?
C7 C8 1.525(4) . ?
C10 C11 1.525(4) . ?
C10 C12 1.532(4) . ?
C13 C14 1.345(3) . ?
C15 C16 1.399(3) . ?
C15 C20 1.412(3) . ?
C16 C17 1.398(3) . ?
C16 C24 1.519(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.519(3) . ?
C21 C23 1.521(3) . ?
C21 C22 1.526(4) . ?
C24 C26 1.528(3) . ?
C24 C25 1.529(3) . ?
C27 B1 1.587(3) . ?
C28 C33 1.402(3) . ?
C28 C29 1.409(3) . ?
C29 C30 1.392(3) . ?
C29 C37A 1.527(7) . ?
C29 C37 1.538(6) . ?
C30 C31 1.377(4) . ?
C31 C32 1.383(3) . ?
C32 C33 1.398(3) . ?
C33 C34 1.517(3) . ?
C34 C35 1.512(4) . ?
C34 C36 1.532(4) . ?
C37 C39 1.521(6) . ?
C37 C38 1.534(6) . ?
C37A C39A 1.513(7) . ?
C37A C38A 1.520(7) . ?
C40 C41 1.336(4) . ?
C42 C43 1.391(4) . ?
C42 C47 1.408(4) . ?
C43 C44 1.396(3) . ?
C43 C51 1.518(4) . ?
C44 C45 1.384(4) . ?
C45 C46 1.376(4) . ?
C46 C47 1.394(3) . ?
C47 C48 1.522(4) . ?
C48 C49 1.519(4) . ?
C48 C50 1.528(4) . ?
C51 C52 1.516(6) . ?
C51 C53 1.525(5) . ?
C54 B2 1.594(3) . ?
C55 C56 1.384(6) . ?
C55 C60 1.410(6) . ?
C56 C57 1.369(6) . ?
C57 C58 1.399(6) . ?
C61 C66 1.366(6) . ?
C61 C62 1.389(6) . ?
C65 C64 1.359(6) . ?
C65 C66 1.383(6) . ?
C64 C63 1.416(6) . ?
C63 C62 1.372(6) . ?
C58 C59 1.400(6) . ?
C59 C60 1.378(6) . ?

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
O1A K1 O2 122.2(3) 2_656 . ?
O1A K1 O4 106.3(7) 2_656 . ?
O2 K1 O4 92.31(6) . . ?
O2 K1 O1 120.84(10) . 2_656 ?
O4 K1 O1 89.43(17) . 2_656 ?
O2 K1 O2 76.95(6) . 2_656 ?
O4 K1 O2 89.30(6) . 2_656 ?
O1 K1 O2 43.93(10) 2_656 2_656 ?
O2 K1 C27 98.45(6) . 2_656 ?
O4 K1 C27 98.08(6) . 2_656 ?
O1 K1 C27 23.55(7) 2_656 2_656 ?
O2 K1 C27 23.59(5) 2_656 2_656 ?
O1A K1 C17 94.0(7) 2_656 . ?
O2 K1 C17 99.53(5) . . ?
O4 K1 C17 146.10(6) . . ?
O1 K1 C17 110.70(19) 2_656 . ?
O2 K1 C17 124.24(6) 2_656 . ?
C27 K1 C17 111.26(6) 2_656 . ?
O1A K1 C18 107.6(5) 2_656 . ?
O2 K1 C18 107.04(5) . . ?
O4 K1 C18 121.97(6) . . ?
O1 K1 C18 121.35(17) 2_656 . ?
O2 K1 C18 147.67(6) 2_656 . ?
C27 K1 C18 130.40(6) 2_656 . ?
C17 K1 C18 24.13(6) . . ?
O1A K1 C19 131.4(5) 2_656 . ?
O2 K1 C19 90.71(6) . . ?
O4 K1 C19 106.85(6) . . ?
O1 K1 C19 144.28(16) 2_656 . ?
O2 K1 C19 160.19(6) 2_656 . ?
C27 K1 C19 153.06(6) 2_656 . ?
C17 K1 C19 41.94(6) . . ?
C18 K1 C19 23.82(6) . . ?
O1A K1 C16 101.6(7) 2_656 . ?
O2 K1 C16 76.23(5) . . ?
O4 K1 C16 151.73(6) . . ?
O1 K1 C16 118.70(18) 2_656 . ?
O2 K1 C16 112.45(5) 2_656 . ?
C27 K1 C16 109.02(5) 2_656 . ?
C17 K1 C16 23.98(5) . . ?
C18 K1 C16 42.28(5) . . ?
C19 K1 C16 48.69(5) . . ?
O1A K1 C15 124.0(7) 2_656 . ?
O2 K1 C15 60.06(5) . . ?
O4 K1 C15 129.55(5) . . ?
O1 K1 C15 140.49(16) 2_656 . ?
O2 K1 C15 119.53(5) 2_656 . ?
C27 K1 C15 125.30(5) 2_656 . ?
C17 K1 C15 41.32(5) . . ?
C18 K1 C15 48.14(5) . . ?
C19 K1 C15 40.96(5) . . ?
C16 K1 C15 23.47(5) . . ?
O1A K1 C20 141.9(7) 2_656 . ?
O2 K1 C20 67.75(5) . . ?
O4 K1 C20 110.01(6) . . ?
O1 K1 C20 159.06(19) 2_656 . ?
O2 K1 C20 139.88(6) 2_656 . ?
C27 K1 C20 148.71(5) 2_656 . ?
C17 K1 C20 48.53(5) . . ?
C18 K1 C20 41.56(5) . . ?
C19 K1 C20 23.26(5) . . ?
C16 K1 C20 41.76(5) . . ?
C15 K1 C20 23.43(5) . . ?
O4 K2 O3 118.41(8) . 2_656 ?
O4 K2 O2 93.62(6) . 2_656 ?
O3 K2 O2 105.97(8) 2_656 2_656 ?
O4 K2 O1 86.02(12) . 2_656 ?
O3 K2 O1 144.92(10) 2_656 2_656 ?
O2 K2 O1 43.80(7) 2_656 2_656 ?
O4 K2 O4 85.89(6) . 2_656 ?
O3 K2 O4 44.55(6) 2_656 2_656 ?
O2 K2 O4 79.00(5) 2_656 2_656 ?
O1 K2 O4 121.34(9) 2_656 2_656 ?
O4 K2 C27 96.98(6) . 2_656 ?
O3 K2 C27 122.64(9) 2_656 2_656 ?
O2 K2 C27 22.96(5) 2_656 2_656 ?
O1 K2 C27 23.08(6) 2_656 2_656 ?
O4 K2 C27 101.90(5) 2_656 2_656 ?
O4 K2 C54 101.11(6) . 2_656 ?
O3 K2 C54 22.26(6) 2_656 2_656 ?
O2 K2 C54 94.57(6) 2_656 2_656 ?
O1 K2 C54 138.34(7) 2_656 2_656 ?
O4 K2 C54 22.53(5) 2_656 2_656 ?
C27 K2 C54 115.90(6) 2_656 2_656 ?
O4 K2 C32 102.38(6) . . ?
O3 K2 C32 82.64(7) 2_656 . ?
O2 K2 C32 155.55(6) 2_656 . ?
O1 K2 C32 118.41(10) 2_656 . ?
O4 K2 C32 120.09(5) 2_656 . ?
C27 K2 C32 134.50(6) 2_656 . ?
C54 K2 C32 100.25(6) 2_656 . ?
O4 K2 C31 110.27(6) . . ?
O3 K2 C31 98.31(7) 2_656 . ?
O2 K2 C31 132.06(6) 2_656 . ?
O1 K2 C31 95.56(11) 2_656 . ?
O4 K2 C31 141.14(6) 2_656 . ?
C27 K2 C31 110.41(6) 2_656 . ?
C54 K2 C31 119.14(6) 2_656 . ?
C32 K2 C31 24.09(6) . . ?
O4 K2 C33 78.82(5) . . ?
O3 K2 C33 89.68(8) 2_656 . ?
O2 K2 C33 164.35(6) 2_656 . ?
O1 K2 C33 121.31(7) 2_656 . ?
O4 K2 C33 113.69(5) 2_656 . ?
C27 K2 C33 143.59(6) 2_656 . ?
C54 K2 C33 100.30(6) 2_656 . ?
C32 K2 C33 24.04(5) . . ?
C31 K2 C33 42.16(5) . . ?
O4 K2 C30 94.17(6) . . ?
O3 K2 C30 121.46(7) 2_656 . ?
O2 K2 C30 119.83(6) 2_656 . ?
O1 K2 C30 77.48(9) 2_656 . ?
O4 K2 C30 161.08(6) 2_656 . ?
C27 K2 C30 96.88(6) 2_656 . ?
C54 K2 C30 141.36(6) 2_656 . ?
C32 K2 C30 41.44(6) . . ?
C31 K2 C30 23.33(6) . . ?
C33 K2 C30 48.17(6) . . ?
O4 K2 C28 63.48(5) . . ?
O3 K2 C28 112.27(8) 2_656 . ?
O2 K2 C28 141.33(6) 2_656 . ?
O1 K2 C28 100.89(6) 2_656 . ?
O4 K2 C28 125.91(6) 2_656 . ?
C27 K2 C28 123.97(6) 2_656 . ?
C54 K2 C28 119.15(6) 2_656 . ?
C32 K2 C28 41.20(5) . . ?
C31 K2 C28 47.75(5) . . ?
C33 K2 C28 23.38(5) . . ?
C30 K2 C28 40.40(6) . . ?
C27 O1 K1 91.7(3) . 2_656 ?
C27 O1 K2 86.6(4) . 2_656 ?
K1 O1 K2 80.03(9) 2_656 2_656 ?
C27 O1A K1 102.1(5) . 2_656 ?
C27 O2 K1 161.64(15) . . ?
C27 O2 K2 97.82(14) . 2_656 ?
K1 O2 K2 99.22(6) . 2_656 ?
C27 O2 K1 86.51(13) . 2_656 ?
K1 O2 K1 102.49(6) . 2_656 ?
K2 O2 K1 82.23(5) 2_656 2_656 ?
C54 O3 K2 106.25(15) . 2_656 ?
C54 O4 K2 138.43(17) . . ?
C54 O4 K1 130.34(16) . . ?
K2 O4 K1 91.15(5) . . ?
C54 O4 K2 85.40(14) . 2_656 ?
K2 O4 K2 93.88(6) . 2_656 ?
K1 O4 K2 89.36(5) . 2_656 ?
C13 N1 B1 108.07(17) . . ?
C13 N1 C1 120.77(16) . . ?
B1 N1 C1 129.57(16) . . ?
C14 N2 B1 108.01(16) . . ?
C14 N2 C15 121.34(16) . . ?
B1 N2 C15 130.11(16) . . ?
C40 N3 B2 107.9(2) . . ?
C40 N3 C28 121.6(2) . . ?
B2 N3 C28 130.00(18) . . ?
C41 N4 B2 108.2(2) . . ?
C41 N4 C42 121.0(2) . . ?
B2 N4 C42 129.32(19) . . ?
C6 C1 C2 122.1(2) . . ?
C6 C1 N1 120.08(19) . . ?
C2 C1 N1 117.8(2) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C10 119.9(2) . . ?
C1 C2 C10 122.3(2) . . ?
C4 C3 C2 121.1(2) . . ?
C3 C4 C5 120.3(2) . . ?
C4 C5 C6 120.4(3) . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C7 121.53(19) . . ?
C5 C6 C7 120.2(2) . . ?
C9 C7 C6 111.1(2) . . ?
C9 C7 C8 110.5(3) . . ?
C6 C7 C8 112.5(2) . . ?
C2 C10 C11 112.3(2) . . ?
C2 C10 C12 109.9(2) . . ?
C11 C10 C12 110.3(2) . . ?
C14 C13 N1 109.41(18) . . ?
C13 C14 N2 109.30(18) . . ?
C16 C15 C20 121.36(18) . . ?
C16 C15 N2 119.78(17) . . ?
C20 C15 N2 118.85(17) . . ?
C16 C15 K1 75.11(11) . . ?
C20 C15 K1 78.50(11) . . ?
N2 C15 K1 118.39(11) . . ?
C17 C16 C15 118.43(19) . . ?
C17 C16 C24 120.01(19) . . ?
C15 C16 C24 121.56(18) . . ?
C17 C16 K1 75.23(12) . . ?
C15 C16 K1 81.42(11) . . ?
C24 C16 K1 112.99(12) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 K1 77.97(13) . . ?
C16 C17 K1 80.79(12) . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 K1 80.43(13) . . ?
C17 C18 K1 77.90(13) . . ?
C18 C19 C20 121.4(2) . . ?
C18 C19 K1 75.75(13) . . ?
C20 C19 K1 82.20(12) . . ?
C19 C20 C15 118.2(2) . . ?
C19 C20 C21 120.61(19) . . ?
C15 C20 C21 121.21(19) . . ?
C19 C20 K1 74.54(12) . . ?
C15 C20 K1 78.06(11) . . ?
C21 C20 K1 118.72(13) . . ?
C20 C21 C23 113.4(2) . . ?
C20 C21 C22 110.2(2) . . ?
C23 C21 C22 111.3(2) . . ?
C16 C24 C26 112.46(19) . . ?
C16 C24 C25 110.84(18) . . ?
C26 C24 C25 110.0(2) . . ?
O1 C27 O2 119.4(3) . . ?
O2 C27 O1A 121.4(5) . . ?
O1 C27 B1 120.6(2) . . ?
O2 C27 B1 119.67(18) . . ?
O1A C27 B1 110.0(6) . . ?
O1 C27 K1 64.7(3) . 2_656 ?
O2 C27 K1 69.90(12) . 2_656 ?
B1 C27 K1 145.81(14) . 2_656 ?
O1 C27 K2 70.3(4) . 2_656 ?
O2 C27 K2 59.22(12) . 2_656 ?
B1 C27 K2 141.11(14) . 2_656 ?
K1 C27 K2 72.97(4) 2_656 2_656 ?
C33 C28 C29 121.6(2) . . ?
C33 C28 N3 119.7(2) . . ?
C29 C28 N3 118.7(2) . . ?
C33 C28 K2 74.34(11) . . ?
C29 C28 K2 80.51(12) . . ?
N3 C28 K2 116.66(13) . . ?
C30 C29 C28 118.0(2) . . ?
C30 C29 C37A 125.1(4) . . ?
C28 C29 C37A 116.6(4) . . ?
C30 C29 C37 115.6(4) . . ?
C28 C29 C37 126.3(4) . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 K2 73.42(13) . . ?
C29 C30 K2 82.52(14) . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 K2 83.25(14) . . ?
C32 C31 K2 76.45(13) . . ?
C31 C32 C33 121.1(2) . . ?
C31 C32 K2 79.46(13) . . ?
C33 C32 K2 82.22(12) . . ?
C32 C33 C28 117.9(2) . . ?
C32 C33 C34 120.5(2) . . ?
C28 C33 C34 121.6(2) . . ?
C32 C33 K2 73.74(12) . . ?
C28 C33 K2 82.28(12) . . ?
C34 C33 K2 113.95(13) . . ?
C35 C34 C33 113.4(2) . . ?
C35 C34 C36 109.8(3) . . ?
C33 C34 C36 110.3(2) . . ?
C39 C37 C38 108.9(5) . . ?
C39 C37 C29 110.1(5) . . ?
C38 C37 C29 114.3(5) . . ?
C39A C37A C38A 109.3(6) . . ?
C39A C37A C29 111.1(6) . . ?
C38A C37A C29 106.1(5) . . ?
C41 C40 N3 109.3(2) . . ?
C40 C41 N4 109.7(2) . . ?
C43 C42 C47 122.0(2) . . ?
C43 C42 N4 120.5(2) . . ?
C47 C42 N4 117.6(2) . . ?
C42 C43 C44 118.0(2) . . ?
C42 C43 C51 121.9(2) . . ?
C44 C43 C51 120.1(3) . . ?
C45 C44 C43 121.1(3) . . ?
C46 C45 C44 120.0(2) . . ?
C45 C46 C47 121.2(2) . . ?
C46 C47 C42 117.7(2) . . ?
C46 C47 C48 119.8(2) . . ?
C42 C47 C48 122.4(2) . . ?
C49 C48 C47 111.6(2) . . ?
C49 C48 C50 111.0(3) . . ?
C47 C48 C50 110.9(2) . . ?
C52 C51 C43 113.3(3) . . ?
C52 C51 C53 110.4(4) . . ?
C43 C51 C53 110.3(3) . . ?
O4 C54 O3 122.5(2) . . ?
O4 C54 B2 120.5(2) . . ?
O3 C54 B2 116.8(2) . . ?
O4 C54 K2 72.06(13) . 2_656 ?
O3 C54 K2 51.50(13) . 2_656 ?
B2 C54 K2 161.30(16) . 2_656 ?
C56 C55 C60 118.7(5) . . ?
C57 C56 C55 120.8(5) . . ?
C56 C57 C58 120.8(5) . . ?
C66 C61 C62 122.4(5) . . ?
C64 C65 C66 117.6(5) . . ?
C65 C64 C63 123.3(5) . . ?
C62 C63 C64 118.0(5) . . ?
C63 C62 C61 118.6(5) . . ?
N1 B1 N2 105.20(16) . . ?
N1 B1 C27 127.86(18) . . ?
N2 B1 C27 126.93(17) . . ?
N4 B2 N3 104.89(19) . . ?
N4 B2 C54 127.7(2) . . ?
N3 B2 C54 127.43(19) . . ?
C57 C58 C59 119.0(5) . . ?
C60 C59 C58 119.8(5) . . ?
C59 C60 C55 120.8(5) . . ?
C61 C66 C65 120.2(5) . . ?

_refine_diff_density_max         0.811
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_318APRT14
_database_code_depnum_ccdc_archive 'CCDC 2077137'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2014-11-04
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '318APRT14 in P 21 21 21'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   12.4748(3)
_cell_length_b                   20.5322(4)
_cell_length_c                   39.6202(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10148.1(4)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C120 H120 B4 N8 O4 
# Dc =      1.17 Fooo =   3552.00 Mu =      5.37 M =   1781.57
# Found Formula = C106 H144.00 B4 N8 O4 
# Dc =      1.07 FOOO =   3552.00 Mu =      4.88 M =   1637.60

_chemical_formula_sum            'C106 H144.00 B4 N8 O4'
_chemical_formula_moiety         'C106 H144.00 B4 N8 O4'
_chemical_compound_source        .
_chemical_formula_weight         1637.60


_cell_measurement_reflns_used    14515
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    0.488

# Sheldrick geometric approximatio 0.91 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            20316
_reflns_number_total             20316
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 20316 
# Number of reflections with Friedels Law is 11552 
# Theoretical number of reflections is about 10672 


_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_max         76.569
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        75.037
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       49
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              49

_oxford_diffrn_Wilson_B_factor   3.51
_oxford_diffrn_Wilson_scale      0.62

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.44
_refine_diff_density_max         0.83


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         20233
_refine_ls_number_restraints     328
_refine_ls_number_parameters     1228
_oxford_refine_ls_R_factor_ref   0.0811
_refine_ls_wR_factor_ref         0.1889
_refine_ls_goodness_of_fit_ref   0.9963
_refine_ls_shift/su_max          0.0004946
_refine_ls_shift/su_mean         0.0000304


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        20234
_refine_ls_R_factor_all          0.0812
_refine_ls_wR_factor_all         0.1889

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                17328
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_gt          0.1812

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 7.36P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.2407(2) 0.52453(12) 0.53258(7) 0.0331 0.708(4) Uani . . P 1 2 .
O2 O 0.2862(5) 0.4731(3) 0.53431(16) 0.0282 0.292(4) Uani . . P 1 1 .
C3 C 0.2764(4) 0.4799(3) 0.50926(15) 0.0315 0.566(4) Uani D . P 1 2 .
C4 C 0.2642(6) 0.5075(4) 0.5068(2) 0.0385 0.434(4) Uani D . P 1 1 .
O5 O 0.2249(6) 0.5023(3) 0.48430(18) 0.0388 0.292(4) Uani D . P 1 1 .
O6 O 0.3197(2) 0.49817(13) 0.48465(7) 0.0372 0.708(4) Uani D . P 1 2 .
B7 B 0.2561(3) 0.40585(15) 0.51979(9) 0.0337 1.0000 Uani D . . . . .
N8 N 0.16438(18) 0.37322(10) 0.53267(6) 0.0308 1.0000 Uani . . . . . .
C9 C 0.1813(2) 0.30631(13) 0.52874(7) 0.0335 1.0000 Uani . . . . . .
C10 C 0.2782(2) 0.29657(13) 0.51544(7) 0.0314 1.0000 Uani . . . . . .
N11 N 0.32838(18) 0.35586(10) 0.50965(6) 0.0287 1.0000 Uani . . . . . .
C12 C 0.4337(2) 0.35836(12) 0.49485(7) 0.0303 1.0000 Uani . . . . . .
C13 C 0.4429(2) 0.36217(15) 0.45993(8) 0.0362 1.0000 Uani . . . . . .
C14 C 0.5461(2) 0.36377(15) 0.44607(9) 0.0404 1.0000 Uani . . . . . .
C15 C 0.6352(2) 0.36115(15) 0.46627(9) 0.0420 1.0000 Uani . . . . . .
C16 C 0.6247(2) 0.35600(14) 0.50066(9) 0.0416 1.0000 Uani . . . . . .
C17 C 0.5242(2) 0.35407(12) 0.51603(8) 0.0334 1.0000 Uani . . . . . .
C18 C 0.5115(3) 0.34783(15) 0.55377(8) 0.0428 1.0000 Uani . . . . . .
C19 C 0.5015(4) 0.4144(2) 0.57085(10) 0.0657 1.0000 Uani . . . . . .
C20 C 0.6035(3) 0.30838(19) 0.56997(10) 0.0574 1.0000 Uani . . . . . .
C21 C 0.3466(3) 0.3623(2) 0.43679(8) 0.0492 1.0000 Uani . . . . . .
C22 C 0.3478(4) 0.4205(2) 0.41219(10) 0.0674 1.0000 Uani . . . . . .
C23 C 0.3387(4) 0.2982(2) 0.41726(11) 0.0682 1.0000 Uani . . . . . .
C24 C 0.0634(2) 0.39539(14) 0.54588(9) 0.0416 1.0000 Uani . . . . . .
C25 C 0.0478(3) 0.39175(17) 0.58075(10) 0.0581 1.0000 Uani . . . . . .
C26 C 0.1356(4) 0.3710(2) 0.60453(10) 0.0674 1.0000 Uani . . . . . .
C27 C 0.1022(5) 0.3167(3) 0.62876(12) 0.0861 1.0000 Uani . . . . . .
C28 C 0.1787(7) 0.4297(3) 0.62388(15) 0.1191 1.0000 Uani . . . . . .
C29 C -0.0526(4) 0.4090(2) 0.59310(15) 0.0832 1.0000 Uani . . . . . .
C30 C -0.1322(4) 0.4290(2) 0.57188(18) 0.0937 1.0000 Uani . . . . . .
C31 C -0.1148(3) 0.43337(19) 0.53759(16) 0.0745 1.0000 Uani . . . . . .
C32 C -0.0159(2) 0.41638(14) 0.52341(11) 0.0503 1.0000 Uani . . . . . .
C33 C 0.0028(3) 0.41789(17) 0.48607(11) 0.0555 1.0000 Uani . . . . . .
C34 C -0.0607(5) 0.4695(2) 0.46697(16) 0.0915 1.0000 Uani . . . . . .
C35 C -0.0195(5) 0.3516(2) 0.46942(13) 0.0874 1.0000 Uani . . . . . .
B36 B 0.2705(3) 0.59206(17) 0.52468(9) 0.0388 1.0000 Uani D . . . . .
N37 N 0.3633(2) 0.62502(11) 0.53613(6) 0.0369 1.0000 Uani . . . . . .
C38 C 0.4600(3) 0.60400(14) 0.55233(8) 0.0442 1.0000 Uani . . . . . .
C39 C 0.5476(3) 0.58651(14) 0.53282(10) 0.0471 1.0000 Uani . . . . . .
C40 C 0.6441(3) 0.57133(19) 0.54962(14) 0.0690 1.0000 Uani . . . . . .
C41 C 0.6506(5) 0.5737(2) 0.58376(16) 0.0877 1.0000 Uani . . . . . .
C42 C 0.5653(6) 0.5899(2) 0.60259(13) 0.0895 1.0000 Uani . . . . . .
C43 C 0.4659(4) 0.6056(2) 0.58758(10) 0.0686 1.0000 Uani . . . . . .
C44 C 0.3702(6) 0.6255(2) 0.60854(10) 0.1005 1.0000 Uani D . . . . .
C45 C 0.348(2) 0.5650(5) 0.6306(3) 0.1012 0.385(9) Uani D . P 2 1 .
C46 C 0.3405(12) 0.5829(4) 0.63962(18) 0.1021 0.615(9) Uani D . P 2 2 .
C47 C 0.3719(13) 0.6979(3) 0.6194(3) 0.1198 0.615(9) Uani D . P 2 2 .
C48 C 0.4125(16) 0.6814(6) 0.6315(3) 0.0956 0.385(9) Uani D . P 2 1 .
C49 C 0.5408(3) 0.58695(17) 0.49506(10) 0.0500 1.0000 Uani . . . . . .
C50 C 0.6009(4) 0.5302(2) 0.47885(14) 0.0783 1.0000 Uani . . . . . .
C51 C 0.5819(4) 0.6512(2) 0.48066(14) 0.0789 1.0000 Uani . . . . . .
C52 C 0.3497(3) 0.69109(14) 0.52872(9) 0.0462 1.0000 Uani . . . . . .
C53 C 0.2557(3) 0.69976(14) 0.51403(9) 0.0453 1.0000 Uani . . . . . .
N54 N 0.2021(2) 0.64060(11) 0.51065(6) 0.0355 1.0000 Uani . . . . . .
C55 C 0.0968(2) 0.63881(14) 0.49632(8) 0.0370 1.0000 Uani . . . . . .
C56 C 0.0076(3) 0.64396(15) 0.51791(9) 0.0461 1.0000 Uani . . . . . .
C57 C -0.0939(3) 0.64404(17) 0.50276(12) 0.0553 1.0000 Uani . . . . . .
C58 C -0.1055(3) 0.64100(17) 0.46835(11) 0.0523 1.0000 Uani . . . . . .
C59 C -0.0178(3) 0.63794(18) 0.44802(10) 0.0538 1.0000 Uani . . . . . .
C60 C 0.0851(3) 0.63691(18) 0.46155(9) 0.0474 1.0000 Uani . . . . . .
C61 C 0.1802(3) 0.6346(3) 0.43800(10) 0.0763 1.0000 Uani . . . . . .
C62 C 0.1743(5) 0.5755(4) 0.41421(13) 0.1147 1.0000 Uani . . . . . .
C63 C 0.1896(5) 0.6981(4) 0.41846(15) 0.1221 1.0000 Uani . . . . . .
C64 C 0.0217(4) 0.6502(2) 0.55524(10) 0.0630 1.0000 Uani . . . . . .
C65 C 0.0091(5) 0.5860(2) 0.57307(13) 0.0849 1.0000 Uani . . . . . .
C66 C -0.0574(6) 0.7001(3) 0.57084(14) 0.1060 1.0000 Uani . . . . . .
O67 O 0.2069(5) 0.0553(3) 0.76685(15) 0.0391 0.344(4) Uani D . P 3 2 .
O68 O 0.2881(3) 0.05036(16) 0.76469(10) 0.0479 0.656(4) Uani D . P 3 1 .
C69 C 0.2393(6) 0.0606(4) 0.74275(18) 0.0371 0.457(4) Uani D . P 3 2 .
C70 C 0.2466(6) 0.0317(3) 0.74062(19) 0.0430 0.543(4) Uani D . P 3 1 .
O71 O 0.2154(2) 0.07694(15) 0.71735(9) 0.0381 0.656(4) Uani . . P 3 1 .
O72 O 0.2506(5) 0.0251(3) 0.71523(13) 0.0322 0.344(4) Uani . . P 3 2 .
B73 B 0.2227(3) -0.04129(16) 0.73044(11) 0.0437 1.0000 Uani D . . . . .
N74 N 0.12758(19) -0.07364(11) 0.71891(6) 0.0362 1.0000 Uani . . . . . .
C75 C 0.0250(2) -0.05108(14) 0.70746(8) 0.0397 1.0000 Uani . . . . . .
C76 C 0.0027(3) -0.05438(17) 0.67296(9) 0.0512 1.0000 Uani . . . . . .
C77 C -0.1009(4) -0.0368(2) 0.66264(12) 0.0668 1.0000 Uani . . . . . .
C78 C -0.1762(3) -0.0161(2) 0.68550(13) 0.0706 1.0000 Uani . . . . . .
C79 C -0.1515(3) -0.01275(19) 0.71925(12) 0.0603 1.0000 Uani . . . . . .
C80 C -0.0497(3) -0.02987(15) 0.73122(9) 0.0448 1.0000 Uani . . . . . .
C81 C -0.0233(3) -0.02791(17) 0.76844(9) 0.0508 1.0000 Uani . . . . . .
C82 C -0.0360(4) -0.0950(2) 0.78471(11) 0.0723 1.0000 Uani . . . . . .
C83 C -0.0897(5) 0.0208(2) 0.78854(14) 0.0880 1.0000 Uani . . . . . .
C84 C 0.0851(4) -0.0761(2) 0.64772(9) 0.0680 1.0000 Uani D . . . . .
C85 C 0.1033(9) -0.0270(4) 0.61857(19) 0.0820 0.615(9) Uani D . P 2 2 .
C86 C 0.1294(12) -0.0146(5) 0.6311(3) 0.0730 0.385(9) Uani D . P 2 1 .
C87 C 0.0275(13) -0.1177(7) 0.6205(2) 0.0835 0.385(9) Uani D . P 2 1 .
C88 C 0.0652(8) -0.1439(3) 0.6326(2) 0.0805 0.615(9) Uani D . P 2 2 .
C89 C 0.1455(2) -0.14078(14) 0.72207(8) 0.0382 1.0000 Uani . . . . . .
C90 C 0.2449(2) -0.15082(14) 0.73352(8) 0.0392 1.0000 Uani . . . . . .
N91 N 0.29529(19) -0.09142(11) 0.73891(7) 0.0356 1.0000 Uani . . . . . .
C92 C 0.4064(2) -0.08985(15) 0.74922(10) 0.0440 1.0000 Uani . . . . . .
C93 C 0.4301(3) -0.09004(18) 0.78345(11) 0.0564 1.0000 Uani . . . . . .
C94 C 0.3466(4) -0.0941(3) 0.81047(11) 0.0770 1.0000 Uani . . . . . .
C95 C 0.3524(6) -0.1583(3) 0.82986(15) 0.1101 1.0000 Uani . . . . . .
C96 C 0.3531(6) -0.0359(4) 0.83509(15) 0.1094 1.0000 Uani . . . . . .
C97 C 0.5389(3) -0.0902(2) 0.79216(16) 0.0837 1.0000 Uani . . . . . .
C98 C 0.6171(3) -0.0904(2) 0.7675(2) 0.1033 1.0000 Uani . . . . . .
C99 C 0.5904(3) -0.0918(2) 0.7341(2) 0.0924 1.0000 Uani . . . . . .
C100 C 0.4841(3) -0.09121(17) 0.72431(13) 0.0646 1.0000 Uani . . . . . .
C101 C 0.4572(4) -0.0945(2) 0.68725(13) 0.0872 1.0000 Uani D . . . . .
C102 C 0.4620(15) -0.1522(5) 0.6632(3) 0.0884 0.385(9) Uani D . P 2 1 .
C103 C 0.5387(8) -0.1446(3) 0.6718(2) 0.0900 0.615(9) Uani D . P 2 2 .
C104 C 0.4737(15) -0.0286(4) 0.6703(3) 0.0884 0.615(9) Uani D . P 2 2 .
C105 C 0.479(3) -0.0318(5) 0.6672(5) 0.0925 0.385(9) Uani D . P 2 1 .
B106 B 0.2423(3) 0.14494(17) 0.72516(9) 0.0365 1.0000 Uani D . . . . .
N107 N 0.17375(19) 0.19356(12) 0.73869(6) 0.0338 1.0000 Uani . . . . . .
C108 C 0.2237(2) 0.25327(14) 0.73368(10) 0.0446 1.0000 Uani . . . . . .
C109 C 0.3167(2) 0.24477(14) 0.71798(10) 0.0455 1.0000 Uani . . . . . .
N110 N 0.33211(18) 0.17849(11) 0.71184(6) 0.0319 1.0000 Uani . . . . . .
C111 C 0.4295(2) 0.15803(14) 0.69574(7) 0.0322 1.0000 Uani . . . . . .
C112 C 0.5175(2) 0.14077(14) 0.71606(7) 0.0347 1.0000 Uani . . . . . .
C113 C 0.5103(2) 0.14042(17) 0.75409(8) 0.0419 1.0000 Uani . . . . . .
C114 C 0.5554(4) 0.2037(2) 0.76851(11) 0.0663 1.0000 Uani . . . . . .
C115 C 0.5666(5) 0.0817(2) 0.76968(11) 0.0786 1.0000 Uani . . . . . .
C116 C 0.6135(3) 0.12593(17) 0.69973(9) 0.0452 1.0000 Uani . . . . . .
C117 C 0.6222(3) 0.1285(2) 0.66517(10) 0.0535 1.0000 Uani . . . . . .
C118 C 0.5339(3) 0.1448(2) 0.64571(9) 0.0564 1.0000 Uani . . . . . .
C119 C 0.4364(3) 0.16017(18) 0.66067(8) 0.0463 1.0000 Uani . . . . . .
C120 C 0.3416(3) 0.1768(3) 0.63925(9) 0.0681 1.0000 Uani . . . . . .
C121 C 0.3019(5) 0.1161(4) 0.62031(16) 0.1198 1.0000 Uani . . . . . .
C122 C 0.3628(5) 0.2313(3) 0.61422(12) 0.0888 1.0000 Uani . . . . . .
C123 C 0.0723(2) 0.19055(14) 0.75580(7) 0.0349 1.0000 Uani . . . . . .
C124 C -0.0222(2) 0.19565(13) 0.73706(7) 0.0323 1.0000 Uani . . . . . .
C125 C -0.0188(2) 0.20284(15) 0.69888(8) 0.0392 1.0000 Uani . . . . . .
C126 C -0.1130(3) 0.24247(17) 0.68496(9) 0.0485 1.0000 Uani . . . . . .
C127 C -0.0139(4) 0.13606(19) 0.68147(9) 0.0609 1.0000 Uani . . . . . .
C128 C -0.1192(2) 0.19428(14) 0.75458(8) 0.0387 1.0000 Uani . . . . . .
C129 C -0.1219(3) 0.19090(15) 0.78934(9) 0.0425 1.0000 Uani . . . . . .
C130 C -0.0281(3) 0.18773(17) 0.80750(8) 0.0450 1.0000 Uani . . . . . .
C131 C 0.0710(3) 0.18695(17) 0.79110(8) 0.0428 1.0000 Uani . . . . . .
C132 C 0.1734(3) 0.1838(2) 0.81129(8) 0.0783 1.0000 Uani D . . . . .
C133 C 0.1964(15) 0.2555(4) 0.8220(3) 0.0832 0.385(9) Uani D . P 2 1 .
C134 C 0.1917(10) 0.2432(4) 0.83387(19) 0.0871 0.615(9) Uani D . P 2 2 .
C135 C 0.1669(9) 0.1218(4) 0.83386(19) 0.0861 0.615(9) Uani D . P 2 2 .
C136 C 0.1856(16) 0.1396(6) 0.8424(2) 0.0914 0.385(9) Uani D . P 2 1 .
H91 H 0.1286 0.2746 0.5349 0.0437 1.0000 Uiso R . . . . .
H101 H 0.3102 0.2551 0.5098 0.0414 1.0000 Uiso R . . . . .
H141 H 0.5531 0.3675 0.4214 0.0533 1.0000 Uiso R . . . . .
H151 H 0.7065 0.3616 0.4562 0.0522 1.0000 Uiso R . . . . .
H161 H 0.6868 0.3542 0.5148 0.0529 1.0000 Uiso R . . . . .
H181 H 0.4438 0.3226 0.5580 0.0573 1.0000 Uiso R . . . . .
H193 H 0.4953 0.4088 0.5954 0.1002 1.0000 Uiso R . . . . .
H191 H 0.5682 0.4394 0.5655 0.0997 1.0000 Uiso R . . . . .
H192 H 0.4396 0.4378 0.5619 0.1000 1.0000 Uiso R . . . . .
H201 H 0.5789 0.2965 0.5925 0.0935 1.0000 Uiso R . . . . .
H202 H 0.6679 0.3373 0.5712 0.0941 1.0000 Uiso R . . . . .
H203 H 0.6158 0.2684 0.5562 0.0945 1.0000 Uiso R . . . . .
H211 H 0.2812 0.3669 0.4511 0.0615 1.0000 Uiso R . . . . .
H222 H 0.2813 0.4177 0.3994 0.1102 1.0000 Uiso R . . . . .
H221 H 0.3511 0.4611 0.4259 0.1106 1.0000 Uiso R . . . . .
H223 H 0.4090 0.4159 0.3964 0.1102 1.0000 Uiso R . . . . .
H233 H 0.2732 0.2988 0.4033 0.1116 1.0000 Uiso R . . . . .
H231 H 0.3363 0.2621 0.4336 0.1120 1.0000 Uiso R . . . . .
H232 H 0.4013 0.2934 0.4024 0.1123 1.0000 Uiso R . . . . .
H261 H 0.1966 0.3544 0.5903 0.0865 1.0000 Uiso R . . . . .
H271 H 0.1613 0.3115 0.6455 0.1367 1.0000 Uiso R . . . . .
H273 H 0.0355 0.3297 0.6401 0.1362 1.0000 Uiso R . . . . .
H272 H 0.0904 0.2774 0.6152 0.1363 1.0000 Uiso R . . . . .
H282 H 0.2289 0.4153 0.6412 0.1821 1.0000 Uiso R . . . . .
H281 H 0.1161 0.4498 0.6346 0.1822 1.0000 Uiso R . . . . .
H283 H 0.2118 0.4601 0.6080 0.1823 1.0000 Uiso R . . . . .
H291 H -0.0649 0.4072 0.6169 0.1006 1.0000 Uiso R . . . . .
H301 H -0.2006 0.4387 0.5811 0.1187 1.0000 Uiso R . . . . .
H311 H -0.1685 0.4478 0.5232 0.0959 1.0000 Uiso R . . . . .
H331 H 0.0829 0.4272 0.4828 0.0701 1.0000 Uiso R . . . . .
H341 H -0.0376 0.4696 0.4430 0.1322 1.0000 Uiso R . . . . .
H343 H -0.0424 0.5113 0.4780 0.1322 1.0000 Uiso R . . . . .
H342 H -0.1382 0.4595 0.4698 0.1325 1.0000 Uiso R . . . . .
H352 H -0.0091 0.3521 0.4442 0.1345 1.0000 Uiso R . . . . .
H351 H 0.0281 0.3195 0.4800 0.1342 1.0000 Uiso R . . . . .
H353 H -0.0949 0.3402 0.4752 0.1347 1.0000 Uiso R . . . . .
H401 H 0.7032 0.5604 0.5362 0.0907 1.0000 Uiso R . . . . .
H411 H 0.7172 0.5635 0.5949 0.1046 1.0000 Uiso R . . . . .
H421 H 0.5700 0.5910 0.6263 0.1076 1.0000 Uiso R . . . . .
H451 H 0.3158 0.5785 0.6515 0.1522 0.385(9) Uiso R . P 2 1 .
H452 H 0.4157 0.5434 0.6354 0.1522 0.385(9) Uiso R . P 2 1 .
H453 H 0.3013 0.5358 0.6187 0.1521 0.385(9) Uiso R . P 2 1 .
H463 H 0.2645 0.5871 0.6437 0.1533 0.615(9) Uiso R . P 2 2 .
H461 H 0.3796 0.5997 0.6589 0.1531 0.615(9) Uiso R . P 2 2 .
H462 H 0.3602 0.5379 0.6361 0.1530 0.615(9) Uiso R . P 2 2 .
H471 H 0.3007 0.7086 0.6280 0.1762 0.615(9) Uiso R . P 2 2 .
H472 H 0.4258 0.7029 0.6372 0.1761 0.615(9) Uiso R . P 2 2 .
H473 H 0.3890 0.7236 0.5994 0.1761 0.615(9) Uiso R . P 2 2 .
H482 H 0.3552 0.6992 0.6457 0.1548 0.385(9) Uiso R . P 2 1 .
H483 H 0.4700 0.6659 0.6460 0.1550 0.385(9) Uiso R . P 2 1 .
H481 H 0.4416 0.7152 0.6167 0.1552 0.385(9) Uiso R . P 2 1 .
H491 H 0.4628 0.5824 0.4883 0.0627 1.0000 Uiso R . . . . .
H503 H 0.5838 0.5273 0.4544 0.1200 1.0000 Uiso R . . . . .
H501 H 0.6783 0.5361 0.4819 0.1198 1.0000 Uiso R . . . . .
H502 H 0.5789 0.4897 0.4903 0.1204 1.0000 Uiso R . . . . .
H511 H 0.5688 0.6528 0.4563 0.1254 1.0000 Uiso R . . . . .
H512 H 0.6590 0.6557 0.4853 0.1258 1.0000 Uiso R . . . . .
H513 H 0.5415 0.6878 0.4916 0.1247 1.0000 Uiso R . . . . .
H521 H 0.4009 0.7245 0.5338 0.0608 1.0000 Uiso R . . . . .
H531 H 0.2267 0.7400 0.5069 0.0578 1.0000 Uiso R . . . . .
H571 H -0.1545 0.6474 0.5169 0.0727 1.0000 Uiso R . . . . .
H581 H -0.1765 0.6404 0.4584 0.0674 1.0000 Uiso R . . . . .
H591 H -0.0261 0.6371 0.4235 0.0678 1.0000 Uiso R . . . . .
H611 H 0.2475 0.6292 0.4523 0.0967 1.0000 Uiso R . . . . .
H622 H 0.2331 0.5786 0.3975 0.1731 1.0000 Uiso R . . . . .
H621 H 0.1824 0.5356 0.4277 0.1736 1.0000 Uiso R . . . . .
H623 H 0.1053 0.5758 0.4021 0.1730 1.0000 Uiso R . . . . .
H633 H 0.2465 0.6956 0.4017 0.1981 1.0000 Uiso R . . . . .
H631 H 0.2061 0.7333 0.4350 0.1983 1.0000 Uiso R . . . . .
H632 H 0.1206 0.7059 0.4073 0.1979 1.0000 Uiso R . . . . .
H641 H 0.0957 0.6678 0.5600 0.0822 1.0000 Uiso R . . . . .
H651 H 0.0192 0.5919 0.5978 0.1419 1.0000 Uiso R . . . . .
H653 H -0.0676 0.5736 0.5691 0.1422 1.0000 Uiso R . . . . .
H652 H 0.0579 0.5527 0.5628 0.1421 1.0000 Uiso R . . . . .
H662 H -0.0312 0.7123 0.5938 0.1640 1.0000 Uiso R . . . . .
H661 H -0.0603 0.7388 0.5560 0.1639 1.0000 Uiso R . . . . .
H663 H -0.1288 0.6781 0.5726 0.1647 1.0000 Uiso R . . . . .
H771 H -0.1186 -0.0384 0.6388 0.0867 1.0000 Uiso R . . . . .
H781 H -0.2483 -0.0048 0.6780 0.0889 1.0000 Uiso R . . . . .
H791 H -0.2067 0.0017 0.7355 0.0814 1.0000 Uiso R . . . . .
H811 H 0.0551 -0.0162 0.7700 0.0694 1.0000 Uiso R . . . . .
H821 H -0.0065 -0.0951 0.8080 0.1164 1.0000 Uiso R . . . . .
H822 H -0.1142 -0.1066 0.7848 0.1167 1.0000 Uiso R . . . . .
H823 H 0.0030 -0.1272 0.7698 0.1167 1.0000 Uiso R . . . . .
H832 H -0.0572 0.0253 0.8116 0.1366 1.0000 Uiso R . . . . .
H833 H -0.1671 0.0063 0.7912 0.1366 1.0000 Uiso R . . . . .
H831 H -0.0859 0.0652 0.7766 0.1359 1.0000 Uiso R . . . . .
H851 H 0.1637 -0.0422 0.6042 0.1292 0.615(9) Uiso R . P 2 2 .
H853 H 0.1153 0.0170 0.6271 0.1297 0.615(9) Uiso R . P 2 2 .
H852 H 0.0373 -0.0269 0.6046 0.1289 0.615(9) Uiso R . P 2 2 .
H862 H 0.1848 -0.0250 0.6143 0.1163 0.385(9) Uiso R . P 2 1 .
H861 H 0.1581 0.0127 0.6490 0.1160 0.385(9) Uiso R . P 2 1 .
H863 H 0.0669 0.0063 0.6205 0.1162 0.385(9) Uiso R . P 2 1 .
H873 H 0.0797 -0.1404 0.6065 0.1282 0.385(9) Uiso R . P 2 1 .
H871 H -0.0191 -0.1482 0.6327 0.1285 0.385(9) Uiso R . P 2 1 .
H872 H -0.0162 -0.0891 0.6063 0.1280 0.385(9) Uiso R . P 2 1 .
H881 H 0.1256 -0.1541 0.6178 0.1243 0.615(9) Uiso R . P 2 2 .
H882 H 0.0649 -0.1727 0.6522 0.1240 0.615(9) Uiso R . P 2 2 .
H883 H -0.0035 -0.1452 0.6205 0.1249 0.615(9) Uiso R . P 2 2 .
H891 H 0.0922 -0.1733 0.7152 0.0527 1.0000 Uiso R . . . . .
H901 H 0.2803 -0.1934 0.7381 0.0508 1.0000 Uiso R . . . . .
H941 H 0.2738 -0.0905 0.7984 0.0941 1.0000 Uiso R . . . . .
H951 H 0.2948 -0.1597 0.8470 0.1681 1.0000 Uiso R . . . . .
H953 H 0.4222 -0.1602 0.8408 0.1682 1.0000 Uiso R . . . . .
H952 H 0.3444 -0.1946 0.8137 0.1681 1.0000 Uiso R . . . . .
H962 H 0.2930 -0.0389 0.8514 0.1713 1.0000 Uiso R . . . . .
H961 H 0.4249 -0.0400 0.8470 0.1711 1.0000 Uiso R . . . . .
H963 H 0.3490 0.0037 0.8212 0.1712 1.0000 Uiso R . . . . .
H971 H 0.5576 -0.0883 0.8157 0.1031 1.0000 Uiso R . . . . .
H981 H 0.6923 -0.0890 0.7744 0.1272 1.0000 Uiso R . . . . .
H991 H 0.6461 -0.0944 0.7176 0.1177 1.0000 Uiso R . . . . .
H1021 H 0.4252 -0.1404 0.6424 0.1401 0.385(9) Uiso R . P 2 1 .
H1022 H 0.4273 -0.1881 0.6749 0.1401 0.385(9) Uiso R . P 2 1 .
H1023 H 0.5362 -0.1629 0.6589 0.1401 0.385(9) Uiso R . P 2 1 .
H1032 H 0.5272 -0.1504 0.6479 0.1312 0.615(9) Uiso R . P 2 2 .
H1033 H 0.5326 -0.1860 0.6839 0.1307 0.615(9) Uiso R . P 2 2 .
H1031 H 0.6093 -0.1270 0.6756 0.1306 0.615(9) Uiso R . P 2 2 .
H1041 H 0.4798 -0.0339 0.6454 0.1392 0.615(9) Uiso R . P 2 2 .
H1043 H 0.4110 -0.0015 0.6767 0.1394 0.615(9) Uiso R . P 2 2 .
H1042 H 0.5404 -0.0075 0.6798 0.1393 0.615(9) Uiso R . P 2 2 .
H1052 H 0.4357 -0.0348 0.6440 0.1363 0.385(9) Uiso R . P 2 1 .
H1051 H 0.5628 -0.0324 0.6630 0.1359 0.385(9) Uiso R . P 2 1 .
H1053 H 0.4543 0.0096 0.6824 0.1361 0.385(9) Uiso R . P 2 1 .
H1081 H 0.1912 0.2938 0.7412 0.0562 1.0000 Uiso R . . . . .
H1091 H 0.3674 0.2793 0.7110 0.0598 1.0000 Uiso R . . . . .
H1131 H 0.4296 0.1389 0.7600 0.0556 1.0000 Uiso R . . . . .
H1142 H 0.5526 0.2024 0.7939 0.1112 1.0000 Uiso R . . . . .
H1141 H 0.6329 0.2064 0.7600 0.1121 1.0000 Uiso R . . . . .
H1143 H 0.5123 0.2416 0.7593 0.1111 1.0000 Uiso R . . . . .
H1153 H 0.5501 0.0818 0.7943 0.1229 1.0000 Uiso R . . . . .
H1151 H 0.6455 0.0892 0.7656 0.1241 1.0000 Uiso R . . . . .
H1152 H 0.5373 0.0401 0.7589 0.1237 1.0000 Uiso R . . . . .
H1161 H 0.6777 0.1144 0.7136 0.0605 1.0000 Uiso R . . . . .
H1171 H 0.6900 0.1196 0.6543 0.0674 1.0000 Uiso R . . . . .
H1181 H 0.5384 0.1453 0.6212 0.0719 1.0000 Uiso R . . . . .
H1201 H 0.2819 0.1917 0.6555 0.0958 1.0000 Uiso R . . . . .
H1212 H 0.2387 0.1292 0.6064 0.1752 1.0000 Uiso R . . . . .
H1211 H 0.2855 0.0820 0.6374 0.1754 1.0000 Uiso R . . . . .
H1213 H 0.3629 0.1029 0.6055 0.1752 1.0000 Uiso R . . . . .
H1223 H 0.2967 0.2382 0.6000 0.1435 1.0000 Uiso R . . . . .
H1221 H 0.3818 0.2711 0.6271 0.1437 1.0000 Uiso R . . . . .
H1222 H 0.4239 0.2183 0.5988 0.1430 1.0000 Uiso R . . . . .
H1251 H 0.0516 0.2278 0.6926 0.0498 1.0000 Uiso R . . . . .
H1261 H -0.0991 0.2488 0.6598 0.0807 1.0000 Uiso R . . . . .
H1263 H -0.1170 0.2856 0.6974 0.0816 1.0000 Uiso R . . . . .
H1262 H -0.1829 0.2169 0.6887 0.0814 1.0000 Uiso R . . . . .
H1272 H -0.0041 0.1420 0.6571 0.0999 1.0000 Uiso R . . . . .
H1271 H 0.0447 0.1085 0.6910 0.1001 1.0000 Uiso R . . . . .
H1273 H -0.0816 0.1138 0.6861 0.1000 1.0000 Uiso R . . . . .
H1281 H -0.1877 0.1957 0.7415 0.0541 1.0000 Uiso R . . . . .
H1291 H -0.1923 0.1894 0.8017 0.0568 1.0000 Uiso R . . . . .
H1301 H -0.0292 0.1852 0.8325 0.0562 1.0000 Uiso R . . . . .
H1331 H 0.2658 0.2574 0.8332 0.1273 0.385(9) Uiso R . P 2 1 .
H1332 H 0.1403 0.2711 0.8372 0.1272 0.385(9) Uiso R . P 2 1 .
H1333 H 0.1988 0.2828 0.8018 0.1270 0.385(9) Uiso R . P 2 1 .
H1342 H 0.2571 0.2342 0.8469 0.1320 0.615(9) Uiso R . P 2 2 .
H1343 H 0.1304 0.2450 0.8495 0.1319 0.615(9) Uiso R . P 2 2 .
H1341 H 0.1984 0.2833 0.8201 0.1324 0.615(9) Uiso R . P 2 2 .
H1351 H 0.2362 0.1136 0.8448 0.1264 0.615(9) Uiso R . P 2 2 .
H1353 H 0.1094 0.1292 0.8506 0.1261 0.615(9) Uiso R . P 2 2 .
H1352 H 0.1472 0.0856 0.8188 0.1256 0.615(9) Uiso R . P 2 2 .
H1362 H 0.2529 0.1507 0.8535 0.1350 0.385(9) Uiso R . P 2 1 .
H1361 H 0.1258 0.1491 0.8576 0.1350 0.385(9) Uiso R . P 2 1 .
H1363 H 0.1839 0.0944 0.8349 0.1354 0.385(9) Uiso R . P 2 1 .
H1321 H 0.2285 0.1717 0.7960 0.0986 0.385(9) Uiso R . P 2 1 .
H1322 H 0.2327 0.1799 0.7964 0.0986 0.615(9) Uiso R . P 2 2 .
H1011 H 0.3819 -0.0888 0.6891 0.1077 0.385(9) Uiso R . P 2 1 .
H1012 H 0.3857 -0.1092 0.6843 0.1077 0.615(9) Uiso R . P 2 2 .
H841 H 0.1429 -0.0986 0.6581 0.0916 0.385(9) Uiso R . P 2 1 .
H842 H 0.1513 -0.0787 0.6595 0.0916 0.615(9) Uiso R . P 2 2 .
H441 H 0.3107 0.6217 0.5937 0.1256 0.615(9) Uiso R . P 2 2 .
H442 H 0.3095 0.6370 0.5953 0.1256 0.385(9) Uiso R . P 2 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.452(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C3 . 1.375(6) yes
O1 . B36 . 1.469(4) yes
O2 . C4 . 1.328(10) yes
O2 . B7 . 1.542(6) yes
C3 . O6 . 1.177(6) yes
C3 . B7 . 1.597(6) yes
C4 . O5 . 1.023(10) yes
C4 . B36 . 1.876(9) yes
B7 . N8 . 1.420(4) yes
B7 . N11 . 1.424(4) yes
B7 . N8 . 1.420(4) yes
B7 . N11 . 1.424(4) yes
N8 . C9 . 1.399(3) yes
N8 . C24 . 1.439(4) yes
C9 . C10 . 1.333(4) yes
C9 . H91 . 0.957 no
C10 . N11 . 1.388(3) yes
C10 . H101 . 0.966 no
N11 . C12 . 1.439(3) yes
C12 . C13 . 1.391(4) yes
C12 . C17 . 1.409(4) yes
C13 . C14 . 1.399(4) yes
C13 . C21 . 1.510(4) yes
C14 . C15 . 1.371(5) yes
C14 . H141 . 0.986 no
C15 . C16 . 1.373(5) yes
C15 . H151 . 0.976 no
C16 . C17 . 1.395(4) yes
C16 . H161 . 0.956 no
C17 . C18 . 1.509(4) yes
C18 . C19 . 1.529(5) yes
C18 . C20 . 1.544(5) yes
C18 . H181 . 1.005 no
C19 . H193 . 0.984 no
C19 . H191 . 1.000 no
C19 . H192 . 0.977 no
C20 . H201 . 0.975 no
C20 . H202 . 0.999 no
C20 . H203 . 0.998 no
C21 . C22 . 1.543(5) yes
C21 . C23 . 1.530(6) yes
C21 . H211 . 0.999 no
C22 . H222 . 0.975 no
C22 . H221 . 0.994 no
C22 . H223 . 0.990 no
C23 . H233 . 0.987 no
C23 . H231 . 0.984 no
C23 . H232 . 0.983 no
C24 . C25 . 1.397(5) yes
C24 . C32 . 1.398(5) yes
C25 . C26 . 1.506(7) yes
C25 . C29 . 1.390(5) yes
C26 . C27 . 1.529(6) yes
C26 . C28 . 1.526(7) yes
C26 . H261 . 1.008 no
C27 . H271 . 0.997 no
C27 . H273 . 0.982 no
C27 . H272 . 0.981 no
C28 . H282 . 0.975 no
C28 . H281 . 0.980 no
C28 . H283 . 0.978 no
C29 . C30 . 1.364(9) yes
C29 . H291 . 0.958 no
C30 . C31 . 1.379(8) yes
C30 . H301 . 0.949 no
C31 . C32 . 1.400(5) yes
C31 . H311 . 0.929 no
C32 . C33 . 1.498(6) yes
C33 . C34 . 1.525(6) yes
C33 . C35 . 1.538(5) yes
C33 . H331 . 1.025 no
C34 . H341 . 0.994 no
C34 . H343 . 0.988 no
C34 . H342 . 0.994 no
C35 . H352 . 1.010 no
C35 . H351 . 0.981 no
C35 . H353 . 0.996 no
B36 . N37 . 1.415(4) yes
B36 . N54 . 1.425(4) yes
B36 . N37 . 1.415(4) yes
B36 . N54 . 1.425(4) yes
N37 . C38 . 1.433(4) yes
N37 . C52 . 1.398(4) yes
C38 . C39 . 1.387(5) yes
C38 . C43 . 1.399(5) yes
C39 . C40 . 1.410(5) yes
C39 . C49 . 1.499(5) yes
C40 . C41 . 1.356(7) yes
C40 . H401 . 0.936 no
C41 . C42 . 1.341(8) yes
C41 . H411 . 0.964 no
C42 . C43 . 1.413(7) yes
C42 . H421 . 0.941 no
C43 . C44 . 1.510(8) yes
C44 . C45 . 1.544(7) yes
C44 . C48 . 1.556(6) yes
C44 . H442 . 0.950 no
C44 . C46 . 1.556(6) yes
C44 . C47 . 1.548(6) yes
C44 . H441 . 0.950 no
C45 . H451 . 0.964 no
C45 . H452 . 0.968 no
C45 . H453 . 0.962 no
C46 . H463 . 0.965 no
C46 . H461 . 0.968 no
C46 . H462 . 0.966 no
C47 . H471 . 0.975 no
C47 . H472 . 0.980 no
C47 . H473 . 0.979 no
C48 . H482 . 0.980 no
C48 . H483 . 0.973 no
C48 . H481 . 0.977 no
C49 . C50 . 1.527(6) yes
C49 . C51 . 1.526(5) yes
C49 . H491 . 1.015 no
C50 . H503 . 0.994 no
C50 . H501 . 0.981 no
C50 . H502 . 0.987 no
C51 . H511 . 0.979 no
C51 . H512 . 0.983 no
C51 . H513 . 1.005 no
C52 . C53 . 1.321(5) yes
C52 . H521 . 0.958 no
C53 . N54 . 1.393(4) yes
C53 . H531 . 0.944 no
N54 . C55 . 1.432(4) yes
C55 . C56 . 1.408(4) yes
C55 . C60 . 1.386(5) yes
C56 . C57 . 1.401(5) yes
C56 . C64 . 1.495(6) yes
C57 . C58 . 1.373(6) yes
C57 . H571 . 0.945 no
C58 . C59 . 1.360(5) yes
C58 . H581 . 0.970 no
C59 . C60 . 1.391(5) yes
C59 . H591 . 0.977 no
C60 . C61 . 1.510(5) yes
C61 . C62 . 1.538(8) yes
C61 . C63 . 1.522(8) yes
C61 . H611 . 1.019 no
C62 . H622 . 0.991 no
C62 . H621 . 0.983 no
C62 . H623 . 0.984 no
C63 . H633 . 0.975 no
C63 . H631 . 0.997 no
C63 . H632 . 0.980 no
C64 . C65 . 1.505(6) yes
C64 . C66 . 1.551(6) yes
C64 . H641 . 1.010 no
C65 . H651 . 0.995 no
C65 . H653 . 1.003 no
C65 . H652 . 1.001 no
C66 . H662 . 0.998 no
C66 . H661 . 0.988 no
C66 . H663 . 1.002 no
O67 . C69 . 1.042(9) yes
O68 . C70 . 1.152(8) yes
C69 . O72 . 1.320(9) yes
C69 . B106 . 1.867(9) yes
C70 . O71 . 1.366(7) yes
C70 . B73 . 1.580(7) yes
O71 . B106 . 1.469(5) yes
O72 . B73 . 1.530(6) yes
B73 . N74 . 1.435(4) yes
B73 . N91 . 1.411(4) yes
B73 . N74 . 1.435(4) yes
B73 . N91 . 1.411(4) yes
N74 . C75 . 1.434(4) yes
N74 . C89 . 1.402(4) yes
C75 . C76 . 1.397(5) yes
C75 . C80 . 1.394(5) yes
C76 . C77 . 1.402(5) yes
C76 . C84 . 1.501(6) yes
C77 . C78 . 1.373(7) yes
C77 . H771 . 0.972 no
C78 . C79 . 1.374(7) yes
C78 . H781 . 0.976 no
C79 . C80 . 1.400(5) yes
C79 . H791 . 0.989 no
C80 . C81 . 1.512(5) yes
C81 . C82 . 1.529(5) yes
C81 . C83 . 1.524(6) yes
C81 . H811 . 1.008 no
C82 . H821 . 0.993 no
C82 . H822 . 1.004 no
C82 . H823 . 1.011 no
C83 . H832 . 1.003 no
C83 . H833 . 1.016 no
C83 . H831 . 1.028 no
C84 . C86 . 1.527(6) yes
C84 . C87 . 1.553(6) yes
C84 . H841 . 0.950 no
C84 . C85 . 1.550(6) yes
C84 . C88 . 1.536(6) yes
C84 . H842 . 0.950 no
C85 . H851 . 0.993 no
C85 . H853 . 0.976 no
C85 . H852 . 0.992 no
C86 . H862 . 0.983 no
C86 . H861 . 0.972 no
C86 . H863 . 0.984 no
C87 . H873 . 0.973 no
C87 . H871 . 0.981 no
C87 . H872 . 0.980 no
C88 . H881 . 0.978 no
C88 . H882 . 0.976 no
C88 . H883 . 0.982 no
C89 . C90 . 1.336(4) yes
C89 . H891 . 0.981 no
C90 . N91 . 1.389(4) yes
C90 . H901 . 0.996 no
N91 . C92 . 1.445(4) yes
C92 . C93 . 1.388(6) yes
C92 . C100 . 1.384(5) yes
C93 . C94 . 1.496(6) yes
C93 . C97 . 1.401(5) yes
C94 . C95 . 1.527(7) yes
C94 . C96 . 1.546(7) yes
C94 . H941 . 1.029 no
C95 . H951 . 0.989 no
C95 . H953 . 0.974 no
C95 . H952 . 0.989 no
C96 . H962 . 0.991 no
C96 . H961 . 1.015 no
C96 . H963 . 0.984 no
C97 . C98 . 1.380(9) yes
C97 . H971 . 0.964 no
C98 . C99 . 1.364(9) yes
C98 . H981 . 0.978 no
C99 . C100 . 1.382(7) yes
C99 . H991 . 0.956 no
C100 . C101 . 1.508(7) yes
C101 . C102 . 1.522(6) yes
C101 . C105 . 1.536(7) yes
C101 . H1011 . 0.950 no
C101 . C103 . 1.571(6) yes
C101 . C104 . 1.525(6) yes
C101 . H1012 . 0.950 no
C102 . H1021 . 0.976 no
C102 . H1022 . 0.971 no
C102 . H1023 . 0.967 no
C103 . H1032 . 0.965 no
C103 . H1033 . 0.978 no
C103 . H1031 . 0.964 no
C104 . H1041 . 0.996 no
C104 . H1043 . 0.992 no
C104 . H1042 . 1.011 no
C105 . H1052 . 1.063 no
C105 . H1051 . 1.064 no
C105 . H1053 . 1.085 no
B106 . N107 . 1.420(4) yes
B106 . N110 . 1.417(4) yes
B106 . N107 . 1.420(4) yes
B106 . N110 . 1.417(4) yes
N107 . C108 . 1.389(4) yes
N107 . C123 . 1.437(4) yes
C108 . C109 . 1.328(5) yes
C108 . H1081 . 0.973 no
C109 . N110 . 1.396(4) yes
C109 . H1091 . 0.990 no
N110 . C111 . 1.435(3) yes
C111 . C112 . 1.407(4) yes
C111 . C119 . 1.393(4) yes
C112 . C113 . 1.509(4) yes
C112 . C116 . 1.395(4) yes
C113 . C114 . 1.527(5) yes
C113 . C115 . 1.526(5) yes
C113 . H1131 . 1.034 no
C114 . H1142 . 1.008 no
C114 . H1141 . 1.026 no
C114 . H1143 . 1.014 no
C115 . H1153 . 0.996 no
C115 . H1151 . 1.009 no
C115 . H1152 . 1.023 no
C116 . C117 . 1.375(5) yes
C116 . H1161 . 1.000 no
C117 . C118 . 1.386(5) yes
C117 . H1171 . 0.967 no
C118 . C119 . 1.389(5) yes
C118 . H1181 . 0.973 no
C119 . C120 . 1.496(5) yes
C120 . C121 . 1.537(8) yes
C120 . C122 . 1.519(6) yes
C120 . H1201 . 1.030 no
C121 . H1212 . 0.998 no
C121 . H1211 . 0.995 no
C121 . H1213 . 0.998 no
C122 . H1223 . 1.009 no
C122 . H1221 . 0.993 no
C122 . H1222 . 1.013 no
C123 . C124 . 1.397(4) yes
C123 . C131 . 1.400(4) yes
C124 . C125 . 1.520(4) yes
C124 . C128 . 1.396(4) yes
C125 . C126 . 1.532(4) yes
C125 . C127 . 1.536(5) yes
C125 . H1251 . 1.047 no
C126 . H1261 . 1.021 no
C126 . H1263 . 1.015 no
C126 . H1262 . 1.028 no
C127 . H1272 . 0.982 no
C127 . H1271 . 0.999 no
C127 . H1273 . 0.978 no
C128 . C129 . 1.379(5) yes
C128 . H1281 . 1.000 no
C129 . C130 . 1.376(5) yes
C129 . H1291 . 1.004 no
C130 . C131 . 1.396(4) yes
C130 . H1301 . 0.991 no
C131 . C132 . 1.509(5) yes
C132 . C133 . 1.558(7) yes
C132 . C136 . 1.538(7) yes
C132 . H1321 . 0.950 no
C132 . C134 . 1.529(6) yes
C132 . C135 . 1.558(6) yes
C132 . H1322 . 0.950 no
C133 . H1331 . 0.974 no
C133 . H1332 . 0.978 no
C133 . H1333 . 0.977 no
C134 . H1342 . 0.983 no
C134 . H1343 . 0.984 no
C134 . H1341 . 0.992 no
C135 . H1351 . 0.983 no
C135 . H1353 . 0.988 no
C135 . H1352 . 0.984 no
C136 . H1362 . 0.976 no
C136 . H1361 . 0.978 no
C136 . H1363 . 0.974 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 . O1 . B36 . 113.8(3) yes
C4 . O2 . B7 . 96.9(5) yes
O1 . C3 . O6 . 119.5(5) yes
O1 . C3 . B7 . 114.0(4) yes
O6 . C3 . B7 . 126.4(4) yes
O2 . C4 . O5 . 139.3(9) yes
O2 . C4 . B36 . 100.0(5) yes
O5 . C4 . B36 . 116.6(8) yes
O2 . B7 . N8 . 119.0(3) yes
O2 . B7 . N11 . 126.6(3) yes
N8 . B7 . N11 . 105.7(2) yes
C3 . B7 . N8 . 132.1(3) yes
C3 . B7 . N11 . 120.8(3) yes
N8 . B7 . N11 . 105.7(2) yes
B7 . N8 . C9 . 107.6(2) yes
B7 . N8 . C24 . 133.4(2) yes
C9 . N8 . C24 . 118.9(2) yes
N8 . C9 . C10 . 109.2(2) yes
N8 . C9 . H91 . 122.4 no
C10 . C9 . H91 . 128.5 no
C9 . C10 . N11 . 110.0(2) yes
C9 . C10 . H101 . 126.7 no
N11 . C10 . H101 . 123.2 no
C10 . N11 . B7 . 107.4(2) yes
C10 . N11 . C12 . 120.7(2) yes
B7 . N11 . C12 . 131.9(2) yes
N11 . C12 . C13 . 118.9(2) yes
N11 . C12 . C17 . 119.1(2) yes
C13 . C12 . C17 . 122.0(3) yes
C12 . C13 . C14 . 117.9(3) yes
C12 . C13 . C21 . 122.5(3) yes
C14 . C13 . C21 . 119.5(3) yes
C13 . C14 . C15 . 121.1(3) yes
C13 . C14 . H141 . 118.3 no
C15 . C14 . H141 . 120.7 no
C14 . C15 . C16 . 120.4(3) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 119.6 no
C15 . C16 . C17 . 121.4(3) yes
C15 . C16 . H161 . 120.6 no
C17 . C16 . H161 . 118.0 no
C12 . C17 . C16 . 117.3(3) yes
C12 . C17 . C18 . 120.8(3) yes
C16 . C17 . C18 . 121.9(3) yes
C17 . C18 . C19 . 111.8(3) yes
C17 . C18 . C20 . 112.2(3) yes
C19 . C18 . C20 . 110.2(3) yes
C17 . C18 . H181 . 107.2 no
C19 . C18 . H181 . 108.6 no
C20 . C18 . H181 . 106.6 no
C18 . C19 . H193 . 110.0 no
C18 . C19 . H191 . 107.3 no
H193 . C19 . H191 . 109.5 no
C18 . C19 . H192 . 110.1 no
H193 . C19 . H192 . 110.8 no
H191 . C19 . H192 . 109.1 no
C18 . C20 . H201 . 106.1 no
C18 . C20 . H202 . 107.8 no
H201 . C20 . H202 . 111.0 no
C18 . C20 . H203 . 108.6 no
H201 . C20 . H203 . 110.1 no
H202 . C20 . H203 . 113.0 no
C13 . C21 . C22 . 112.2(3) yes
C13 . C21 . C23 . 110.9(3) yes
C22 . C21 . C23 . 110.3(3) yes
C13 . C21 . H211 . 107.7 no
C22 . C21 . H211 . 107.1 no
C23 . C21 . H211 . 108.4 no
C21 . C22 . H222 . 106.0 no
C21 . C22 . H221 . 107.7 no
H222 . C22 . H221 . 111.7 no
C21 . C22 . H223 . 109.3 no
H222 . C22 . H223 . 108.8 no
H221 . C22 . H223 . 113.0 no
C21 . C23 . H233 . 109.0 no
C21 . C23 . H231 . 108.5 no
H233 . C23 . H231 . 110.8 no
C21 . C23 . H232 . 109.8 no
H233 . C23 . H232 . 108.8 no
H231 . C23 . H232 . 110.0 no
N8 . C24 . C25 . 117.7(3) yes
N8 . C24 . C32 . 119.0(3) yes
C25 . C24 . C32 . 123.2(3) yes
C24 . C25 . C26 . 122.2(3) yes
C24 . C25 . C29 . 117.3(5) yes
C26 . C25 . C29 . 120.4(4) yes
C25 . C26 . C27 . 113.6(4) yes
C25 . C26 . C28 . 110.3(5) yes
C27 . C26 . C28 . 110.9(4) yes
C25 . C26 . H261 . 107.1 no
C27 . C26 . H261 . 108.1 no
C28 . C26 . H261 . 106.4 no
C26 . C27 . H271 . 107.1 no
C26 . C27 . H273 . 108.6 no
H271 . C27 . H273 . 110.6 no
C26 . C27 . H272 . 107.3 no
H271 . C27 . H272 . 112.8 no
H273 . C27 . H272 . 110.3 no
C26 . C28 . H282 . 109.9 no
C26 . C28 . H281 . 105.6 no
H282 . C28 . H281 . 109.5 no
C26 . C28 . H283 . 109.3 no
H282 . C28 . H283 . 112.0 no
H281 . C28 . H283 . 110.3 no
C25 . C29 . C30 . 121.0(5) yes
C25 . C29 . H291 . 118.8 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . C31 . 120.8(4) yes
C29 . C30 . H301 . 118.8 no
C31 . C30 . H301 . 120.3 no
C30 . C31 . C32 . 121.2(5) yes
C30 . C31 . H311 . 120.9 no
C32 . C31 . H311 . 117.9 no
C31 . C32 . C24 . 116.4(4) yes
C31 . C32 . C33 . 121.9(4) yes
C24 . C32 . C33 . 121.7(3) yes
C32 . C33 . C34 . 115.0(4) yes
C32 . C33 . C35 . 112.2(4) yes
C34 . C33 . C35 . 107.9(3) yes
C32 . C33 . H331 . 106.2 no
C34 . C33 . H331 . 108.4 no
C35 . C33 . H331 . 106.7 no
C33 . C34 . H341 . 109.0 no
C33 . C34 . H343 . 105.2 no
H341 . C34 . H343 . 110.7 no
C33 . C34 . H342 . 107.9 no
H341 . C34 . H342 . 112.9 no
H343 . C34 . H342 . 110.8 no
C33 . C35 . H352 . 113.1 no
C33 . C35 . H351 . 107.5 no
H352 . C35 . H351 . 110.7 no
C33 . C35 . H353 . 106.3 no
H352 . C35 . H353 . 110.7 no
H351 . C35 . H353 . 108.4 no
C4 . B36 . N37 . 126.7(4) yes
C4 . B36 . N54 . 118.3(3) yes
N37 . B36 . N54 . 106.3(3) yes
O1 . B36 . N37 . 126.2(3) yes
O1 . B36 . N54 . 126.2(3) yes
N37 . B36 . N54 . 106.3(3) yes
B36 . N37 . C38 . 133.5(2) yes
B36 . N37 . C52 . 107.3(3) yes
C38 . N37 . C52 . 119.2(3) yes
N37 . C38 . C39 . 119.5(3) yes
N37 . C38 . C43 . 119.0(4) yes
C39 . C38 . C43 . 121.4(4) yes
C38 . C39 . C40 . 117.9(4) yes
C38 . C39 . C49 . 120.7(3) yes
C40 . C39 . C49 . 121.4(4) yes
C39 . C40 . C41 . 120.9(5) yes
C39 . C40 . H401 . 117.2 no
C41 . C40 . H401 . 121.9 no
C40 . C41 . C42 . 121.1(4) yes
C40 . C41 . H411 . 120.0 no
C42 . C41 . H411 . 118.9 no
C41 . C42 . C43 . 121.3(4) yes
C41 . C42 . H421 . 120.8 no
C43 . C42 . H421 . 117.9 no
C42 . C43 . C38 . 117.5(5) yes
C42 . C43 . C44 . 121.6(4) yes
C38 . C43 . C44 . 120.9(4) yes
C43 . C44 . C45 . 103.5(9) yes
C43 . C44 . C48 . 104.6(9) yes
C45 . C44 . C48 . 108.84(7) yes
C43 . C44 . H442 . 113.2 no
C45 . C44 . H442 . 111.7 no
C48 . C44 . H442 . 114.2 no
C43 . C44 . C46 . 118.1(7) yes
C43 . C44 . C47 . 113.7(6) yes
C46 . C44 . C47 . 108.83(7) yes
C43 . C44 . H441 . 104.7 no
C46 . C44 . H441 . 104.9 no
C47 . C44 . H441 . 105.3 no
C44 . C45 . H451 . 109.3 no
C44 . C45 . H452 . 109.0 no
H451 . C45 . H452 . 109.3 no
C44 . C45 . H453 . 109.4 no
H451 . C45 . H453 . 110.0 no
H452 . C45 . H453 . 109.9 no
C44 . C46 . H463 . 108.4 no
C44 . C46 . H461 . 107.6 no
H463 . C46 . H461 . 109.3 no
C44 . C46 . H462 . 111.3 no
H463 . C46 . H462 . 111.1 no
H461 . C46 . H462 . 109.0 no
C44 . C47 . H471 . 107.5 no
C44 . C47 . H472 . 108.1 no
H471 . C47 . H472 . 110.6 no
C44 . C47 . H473 . 107.1 no
H471 . C47 . H473 . 111.1 no
H472 . C47 . H473 . 112.2 no
C44 . C48 . H482 . 111.2 no
C44 . C48 . H483 . 110.7 no
H482 . C48 . H483 . 108.6 no
C44 . C48 . H481 . 107.3 no
H482 . C48 . H481 . 110.6 no
H483 . C48 . H481 . 108.4 no
C39 . C49 . C50 . 112.8(3) yes
C39 . C49 . C51 . 111.1(3) yes
C50 . C49 . C51 . 109.7(3) yes
C39 . C49 . H491 . 108.6 no
C50 . C49 . H491 . 106.8 no
C51 . C49 . H491 . 107.6 no
C49 . C50 . H503 . 110.5 no
C49 . C50 . H501 . 109.7 no
H503 . C50 . H501 . 109.9 no
C49 . C50 . H502 . 108.2 no
H503 . C50 . H502 . 109.8 no
H501 . C50 . H502 . 108.7 no
C49 . C51 . H511 . 110.0 no
C49 . C51 . H512 . 109.9 no
H511 . C51 . H512 . 110.2 no
C49 . C51 . H513 . 108.5 no
H511 . C51 . H513 . 108.5 no
H512 . C51 . H513 . 109.8 no
N37 . C52 . C53 . 109.3(3) yes
N37 . C52 . H521 . 124.7 no
C53 . C52 . H521 . 126.0 no
C52 . C53 . N54 . 110.6(3) yes
C52 . C53 . H531 . 126.1 no
N54 . C53 . H531 . 123.3 no
C53 . N54 . B36 . 106.5(3) yes
C53 . N54 . C55 . 120.1(2) yes
B36 . N54 . C55 . 133.3(3) yes
N54 . C55 . C56 . 118.9(3) yes
N54 . C55 . C60 . 119.4(3) yes
C56 . C55 . C60 . 121.5(3) yes
C55 . C56 . C57 . 117.0(3) yes
C55 . C56 . C64 . 121.0(3) yes
C57 . C56 . C64 . 122.0(3) yes
C56 . C57 . C58 . 121.4(3) yes
C56 . C57 . H571 . 117.9 no
C58 . C57 . H571 . 120.7 no
C57 . C58 . C59 . 120.4(3) yes
C57 . C58 . H581 . 120.0 no
C59 . C58 . H581 . 119.6 no
C58 . C59 . C60 . 121.0(4) yes
C58 . C59 . H591 . 120.3 no
C60 . C59 . H591 . 118.7 no
C59 . C60 . C55 . 118.7(3) yes
C59 . C60 . C61 . 119.2(3) yes
C55 . C60 . C61 . 122.2(3) yes
C60 . C61 . C62 . 111.5(4) yes
C60 . C61 . C63 . 110.3(5) yes
C62 . C61 . C63 . 111.6(5) yes
C60 . C61 . H611 . 107.9 no
C62 . C61 . H611 . 107.2 no
C63 . C61 . H611 . 108.2 no
C61 . C62 . H622 . 108.9 no
C61 . C62 . H621 . 108.7 no
H622 . C62 . H621 . 109.9 no
C61 . C62 . H623 . 109.6 no
H622 . C62 . H623 . 108.8 no
H621 . C62 . H623 . 111.0 no
C61 . C63 . H633 . 110.9 no
C61 . C63 . H631 . 107.6 no
H633 . C63 . H631 . 109.7 no
C61 . C63 . H632 . 107.6 no
H633 . C63 . H632 . 109.8 no
H631 . C63 . H632 . 111.2 no
C56 . C64 . C65 . 112.2(3) yes
C56 . C64 . C66 . 112.1(4) yes
C65 . C64 . C66 . 109.0(4) yes
C56 . C64 . H641 . 108.8 no
C65 . C64 . H641 . 108.8 no
C66 . C64 . H641 . 105.7 no
C64 . C65 . H651 . 110.0 no
C64 . C65 . H653 . 104.3 no
H651 . C65 . H653 . 108.0 no
C64 . C65 . H652 . 110.0 no
H651 . C65 . H652 . 114.0 no
H653 . C65 . H652 . 110.1 no
C64 . C66 . H662 . 108.6 no
C64 . C66 . H661 . 108.4 no
H662 . C66 . H661 . 110.7 no
C64 . C66 . H663 . 107.1 no
H662 . C66 . H663 . 109.8 no
H661 . C66 . H663 . 112.0 no
O67 . C69 . O72 . 137.8(8) yes
O67 . C69 . B106 . 116.5(7) yes
O72 . C69 . B106 . 101.7(5) yes
O68 . C70 . O71 . 117.4(6) yes
O68 . C70 . B73 . 127.8(5) yes
O71 . C70 . B73 . 114.8(5) yes
C70 . O71 . B106 . 116.1(4) yes
C69 . O72 . B73 . 98.2(5) yes
C70 . B73 . N74 . 132.6(4) yes
C70 . B73 . N91 . 120.7(4) yes
N74 . B73 . N91 . 105.6(3) yes
O72 . B73 . N74 . 118.3(4) yes
O72 . B73 . N91 . 126.7(4) yes
N74 . B73 . N91 . 105.6(3) yes
B73 . N74 . C75 . 133.6(2) yes
B73 . N74 . C89 . 107.2(2) yes
C75 . N74 . C89 . 119.2(2) yes
N74 . C75 . C76 . 118.1(3) yes
N74 . C75 . C80 . 118.9(3) yes
C76 . C75 . C80 . 122.9(3) yes
C75 . C76 . C77 . 117.2(4) yes
C75 . C76 . C84 . 122.0(3) yes
C77 . C76 . C84 . 120.8(4) yes
C76 . C77 . C78 . 121.2(4) yes
C76 . C77 . H771 . 119.0 no
C78 . C77 . H771 . 119.8 no
C77 . C78 . C79 . 120.3(4) yes
C77 . C78 . H781 . 120.3 no
C79 . C78 . H781 . 119.5 no
C78 . C79 . C80 . 121.4(4) yes
C78 . C79 . H791 . 119.5 no
C80 . C79 . H791 . 119.1 no
C79 . C80 . C75 . 117.1(3) yes
C79 . C80 . C81 . 121.4(4) yes
C75 . C80 . C81 . 121.4(3) yes
C80 . C81 . C82 . 111.4(3) yes
C80 . C81 . C83 . 114.1(4) yes
C82 . C81 . C83 . 108.4(3) yes
C80 . C81 . H811 . 106.0 no
C82 . C81 . H811 . 106.8 no
C83 . C81 . H811 . 109.9 no
C81 . C82 . H821 . 110.7 no
C81 . C82 . H822 . 108.4 no
H821 . C82 . H822 . 110.8 no
C81 . C82 . H823 . 107.0 no
H821 . C82 . H823 . 111.3 no
H822 . C82 . H823 . 108.4 no
C81 . C83 . H832 . 108.4 no
C81 . C83 . H833 . 112.2 no
H832 . C83 . H833 . 108.4 no
C81 . C83 . H831 . 108.5 no
H832 . C83 . H831 . 108.6 no
H833 . C83 . H831 . 110.7 no
C76 . C84 . C86 . 106.8(7) yes
C76 . C84 . C87 . 108.1(7) yes
C86 . C84 . C87 . 108.85(7) yes
C76 . C84 . H841 . 112.1 no
C86 . C84 . H841 . 108.3 no
C87 . C84 . H841 . 112.6 no
C76 . C84 . C85 . 113.9(5) yes
C76 . C84 . C88 . 114.7(4) yes
C85 . C84 . C88 . 108.84(7) yes
C76 . C84 . H842 . 106.7 no
C85 . C84 . H842 . 105.8 no
C88 . C84 . H842 . 106.3 no
C84 . C85 . H851 . 109.4 no
C84 . C85 . H853 . 111.4 no
H851 . C85 . H853 . 112.0 no
C84 . C85 . H852 . 107.1 no
H851 . C85 . H852 . 108.2 no
H853 . C85 . H852 . 108.5 no
C84 . C86 . H862 . 111.5 no
C84 . C86 . H861 . 107.2 no
H862 . C86 . H861 . 111.1 no
C84 . C86 . H863 . 105.0 no
H862 . C86 . H863 . 111.1 no
H861 . C86 . H863 . 110.7 no
C84 . C87 . H873 . 110.5 no
C84 . C87 . H871 . 106.4 no
H873 . C87 . H871 . 111.8 no
C84 . C87 . H872 . 109.0 no
H873 . C87 . H872 . 109.4 no
H871 . C87 . H872 . 109.6 no
C84 . C88 . H881 . 107.7 no
C84 . C88 . H882 . 103.9 no
H881 . C88 . H882 . 110.5 no
C84 . C88 . H883 . 110.9 no
H881 . C88 . H883 . 111.9 no
H882 . C88 . H883 . 111.7 no
N74 . C89 . C90 . 109.3(3) yes
N74 . C89 . H891 . 122.4 no
C90 . C89 . H891 . 128.2 no
C89 . C90 . N91 . 109.7(3) yes
C89 . C90 . H901 . 127.5 no
N91 . C90 . H901 . 122.8 no
C90 . N91 . B73 . 108.3(3) yes
C90 . N91 . C92 . 119.8(2) yes
B73 . N91 . C92 . 131.8(3) yes
N91 . C92 . C93 . 118.7(3) yes
N91 . C92 . C100 . 118.0(3) yes
C93 . C92 . C100 . 123.2(3) yes
C92 . C93 . C94 . 123.4(3) yes
C92 . C93 . C97 . 116.6(4) yes
C94 . C93 . C97 . 119.9(4) yes
C93 . C94 . C95 . 112.1(5) yes
C93 . C94 . C96 . 111.8(4) yes
C95 . C94 . C96 . 110.3(4) yes
C93 . C94 . H941 . 106.2 no
C95 . C94 . H941 . 109.6 no
C96 . C94 . H941 . 106.5 no
C94 . C95 . H951 . 109.7 no
C94 . C95 . H953 . 107.5 no
H951 . C95 . H953 . 110.1 no
C94 . C95 . H952 . 108.6 no
H951 . C95 . H952 . 110.6 no
H953 . C95 . H952 . 110.4 no
C94 . C96 . H962 . 108.7 no
C94 . C96 . H961 . 105.9 no
H962 . C96 . H961 . 111.2 no
C94 . C96 . H963 . 106.4 no
H962 . C96 . H963 . 112.2 no
H961 . C96 . H963 . 112.1 no
C93 . C97 . C98 . 120.7(5) yes
C93 . C97 . H971 . 118.3 no
C98 . C97 . H971 . 121.0 no
C97 . C98 . C99 . 120.9(4) yes
C97 . C98 . H981 . 118.7 no
C99 . C98 . H981 . 120.4 no
C98 . C99 . C100 . 120.5(5) yes
C98 . C99 . H991 . 119.2 no
C100 . C99 . H991 . 120.3 no
C92 . C100 . C99 . 118.1(5) yes
C92 . C100 . C101 . 122.6(4) yes
C99 . C100 . C101 . 119.2(5) yes
C100 . C101 . C102 . 129.4(7) yes
C100 . C101 . C105 . 115.4(10) yes
C102 . C101 . C105 . 108.83(7) yes
C100 . C101 . H1011 . 98.0 no
C102 . C101 . H1011 . 100.6 no
C105 . C101 . H1011 . 96.3 no
C100 . C101 . C103 . 105.3(6) yes
C100 . C101 . C104 . 111.1(8) yes
C103 . C101 . C104 . 108.85(7) yes
C100 . C101 . H1012 . 110.2 no
C103 . C101 . H1012 . 110.5 no
C104 . C101 . H1012 . 110.8 no
C101 . C102 . H1021 . 108.5 no
C101 . C102 . H1022 . 106.1 no
H1021 . C102 . H1022 . 112.4 no
C101 . C102 . H1023 . 109.0 no
H1021 . C102 . H1023 . 110.8 no
H1022 . C102 . H1023 . 109.9 no
C101 . C103 . H1032 . 111.4 no
C101 . C103 . H1033 . 109.2 no
H1032 . C103 . H1033 . 111.3 no
C101 . C103 . H1031 . 106.6 no
H1032 . C103 . H1031 . 109.5 no
H1033 . C103 . H1031 . 108.7 no
C101 . C104 . H1041 . 110.5 no
C101 . C104 . H1043 . 106.1 no
H1041 . C104 . H1043 . 112.0 no
C101 . C104 . H1042 . 109.0 no
H1041 . C104 . H1042 . 110.8 no
H1043 . C104 . H1042 . 108.3 no
C101 . C105 . H1052 . 108.1 no
C101 . C105 . H1051 . 104.0 no
H1052 . C105 . H1051 . 111.2 no
C101 . C105 . H1053 . 108.8 no
H1052 . C105 . H1053 . 112.6 no
H1051 . C105 . H1053 . 111.8 no
O71 . B106 . N107 . 127.6(3) yes
O71 . B106 . N110 . 124.3(3) yes
N107 . B106 . N110 . 106.0(3) yes
C69 . B106 . N107 . 119.9(3) yes
C69 . B106 . N110 . 127.3(3) yes
N107 . B106 . N110 . 106.0(3) yes
B106 . N107 . C108 . 107.2(2) yes
B106 . N107 . C123 . 132.7(3) yes
C108 . N107 . C123 . 120.0(2) yes
N107 . C108 . C109 . 110.0(3) yes
N107 . C108 . H1081 . 121.6 no
C109 . C108 . H1081 . 128.3 no
C108 . C109 . N110 . 109.3(3) yes
C108 . C109 . H1091 . 126.5 no
N110 . C109 . H1091 . 124.2 no
C109 . N110 . B106 . 107.5(2) yes
C109 . N110 . C111 . 118.6(2) yes
B106 . N110 . C111 . 133.8(2) yes
N110 . C111 . C112 . 118.7(2) yes
N110 . C111 . C119 . 119.1(3) yes
C112 . C111 . C119 . 122.0(3) yes
C111 . C112 . C113 . 121.8(3) yes
C111 . C112 . C116 . 117.4(3) yes
C113 . C112 . C116 . 120.8(3) yes
C112 . C113 . C114 . 110.3(3) yes
C112 . C113 . C115 . 112.4(3) yes
C114 . C113 . C115 . 110.6(3) yes
C112 . C113 . H1131 . 106.5 no
C114 . C113 . H1131 . 107.4 no
C115 . C113 . H1131 . 109.4 no
C113 . C114 . H1142 . 109.7 no
C113 . C114 . H1141 . 105.6 no
H1142 . C114 . H1141 . 111.4 no
C113 . C114 . H1143 . 108.8 no
H1142 . C114 . H1143 . 111.2 no
H1141 . C114 . H1143 . 109.9 no
C113 . C115 . H1153 . 107.5 no
C113 . C115 . H1151 . 105.2 no
H1153 . C115 . H1151 . 110.9 no
C113 . C115 . H1152 . 109.0 no
H1153 . C115 . H1152 . 109.7 no
H1151 . C115 . H1152 . 114.2 no
C112 . C116 . C117 . 121.4(3) yes
C112 . C116 . H1161 . 118.9 no
C117 . C116 . H1161 . 119.6 no
C116 . C117 . C118 . 120.0(3) yes
C116 . C117 . H1171 . 120.5 no
C118 . C117 . H1171 . 119.5 no
C117 . C118 . C119 . 120.9(3) yes
C117 . C118 . H1181 . 120.8 no
C119 . C118 . H1181 . 118.3 no
C111 . C119 . C118 . 118.2(3) yes
C111 . C119 . C120 . 121.6(3) yes
C118 . C119 . C120 . 120.1(3) yes
C119 . C120 . C121 . 110.2(4) yes
C119 . C120 . C122 . 113.6(4) yes
C121 . C120 . C122 . 109.6(4) yes
C119 . C120 . H1201 . 106.6 no
C121 . C120 . H1201 . 108.3 no
C122 . C120 . H1201 . 108.4 no
C120 . C121 . H1212 . 107.7 no
C120 . C121 . H1211 . 107.7 no
H1212 . C121 . H1211 . 113.7 no
C120 . C121 . H1213 . 105.2 no
H1212 . C121 . H1213 . 110.6 no
H1211 . C121 . H1213 . 111.4 no
C120 . C122 . H1223 . 108.9 no
C120 . C122 . H1221 . 108.1 no
H1223 . C122 . H1221 . 111.5 no
C120 . C122 . H1222 . 109.3 no
H1223 . C122 . H1222 . 108.4 no
H1221 . C122 . H1222 . 110.5 no
N107 . C123 . C124 . 119.3(2) yes
N107 . C123 . C131 . 118.9(3) yes
C124 . C123 . C131 . 121.7(3) yes
C123 . C124 . C125 . 120.9(3) yes
C123 . C124 . C128 . 117.7(3) yes
C125 . C124 . C128 . 121.4(3) yes
C124 . C125 . C126 . 112.9(3) yes
C124 . C125 . C127 . 111.2(3) yes
C126 . C125 . C127 . 110.0(3) yes
C124 . C125 . H1251 . 107.9 no
C126 . C125 . H1251 . 107.3 no
C127 . C125 . H1251 . 107.3 no
C125 . C126 . H1261 . 106.8 no
C125 . C126 . H1263 . 109.0 no
H1261 . C126 . H1263 . 111.9 no
C125 . C126 . H1262 . 109.1 no
H1261 . C126 . H1262 . 110.3 no
H1263 . C126 . H1262 . 109.6 no
C125 . C127 . H1272 . 109.6 no
C125 . C127 . H1271 . 111.4 no
H1272 . C127 . H1271 . 110.5 no
C125 . C127 . H1273 . 107.4 no
H1272 . C127 . H1273 . 110.6 no
H1271 . C127 . H1273 . 107.3 no
C124 . C128 . C129 . 121.3(3) yes
C124 . C128 . H1281 . 119.0 no
C129 . C128 . H1281 . 119.8 no
C128 . C129 . C130 . 120.2(3) yes
C128 . C129 . H1291 . 120.6 no
C130 . C129 . H1291 . 119.2 no
C129 . C130 . C131 . 120.7(3) yes
C129 . C130 . H1301 . 120.9 no
C131 . C130 . H1301 . 118.4 no
C123 . C131 . C130 . 118.3(3) yes
C123 . C131 . C132 . 121.4(3) yes
C130 . C131 . C132 . 120.2(3) yes
C131 . C132 . C133 . 105.1(7) yes
C131 . C132 . C136 . 122.2(8) yes
C133 . C132 . C136 . 108.83(7) yes
C131 . C132 . H1321 . 106.6 no
C133 . C132 . H1321 . 106.7 no
C136 . C132 . H1321 . 106.5 no
C131 . C132 . C134 . 113.8(5) yes
C131 . C132 . C135 . 107.1(5) yes
C134 . C132 . C135 . 108.88(7) yes
C131 . C132 . H1322 . 109.5 no
C134 . C132 . H1322 . 108.4 no
C135 . C132 . H1322 . 109.1 no
C132 . C133 . H1331 . 109.0 no
C132 . C133 . H1332 . 110.1 no
H1331 . C133 . H1332 . 109.9 no
C132 . C133 . H1333 . 109.0 no
H1331 . C133 . H1333 . 108.9 no
H1332 . C133 . H1333 . 109.9 no
C132 . C134 . H1342 . 106.4 no
C132 . C134 . H1343 . 106.4 no
H1342 . C134 . H1343 . 108.8 no
C132 . C134 . H1341 . 110.7 no
H1342 . C134 . H1341 . 112.0 no
H1343 . C134 . H1341 . 112.3 no
C132 . C135 . H1351 . 110.3 no
C132 . C135 . H1353 . 107.3 no
H1351 . C135 . H1353 . 111.6 no
C132 . C135 . H1352 . 106.4 no
H1351 . C135 . H1352 . 111.1 no
H1353 . C135 . H1352 . 109.9 no
C132 . C136 . H1362 . 108.1 no
C132 . C136 . H1361 . 107.5 no
H1362 . C136 . H1361 . 109.3 no
C132 . C136 . H1363 . 108.5 no
H1362 . C136 . H1363 . 112.2 no
H1361 . C136 . H1363 . 111.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 . H192 . O2 . 167.83(17) 0.977 2.319 3.281(8) yes
C22 . H221 . O6 . 139.65(12) 0.994 2.482 3.302(8) yes
C33 . H331 . O5 . 148.6(2) 1.025 2.349 3.268(8) yes
C49 . H491 . O6 . 140.10(11) 1.015 2.489 3.331(8) yes
C62 . H621 . O5 . 140.0(3) 0.983 2.405 3.221(8) yes
C81 . H811 . O67 . 155.18(18) 1.008 2.400 3.342(8) yes
C96 . H963 . O68 . 144.92(17) 0.984 2.549 3.402(8) yes
C104 . H1043 . O72 . 151.9(2) 0.992 2.576 3.483(8) yes
C105 . H1043 . O72 . 155.1(7) 1.111 2.576 3.615(8) yes
C113 . H1131 . O68 . 135.55(11) 1.034 2.541 3.358(8) yes
C127 . H1271 . O71 . 160.82(12) 0.999 2.459 3.418(8) yes
C135 . H1352 . O67 . 132.3(3) 0.984 2.277 3.027(8) yes
C101 . H1011 . N91 . 122.76(17) 0.950 2.249 2.876(8) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 04/11/14 at 12:43:22
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
EQUIV PART(3001,OCC) PART(3002,OCC) 
WEIGHT -1 PART(3002,OCC) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 193,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) H   ( 223,X'S) 
RIDE C   (  23,X'S) H   ( 233,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 273,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 282,X'S) H   ( 281,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 343,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) H   ( 353,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 442,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 463,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  48,X'S) H   ( 482,X'S) H   ( 483,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 503,X'S) H   ( 501,X'S) H   ( 502,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 622,X'S) H   ( 621,X'S) H   ( 623,X'S) 
RIDE C   (  63,X'S) H   ( 633,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 653,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 662,X'S) H   ( 661,X'S) H   ( 663,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) H   ( 823,X'S) 
RIDE C   (  83,X'S) H   ( 832,X'S) H   ( 833,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) H   ( 842,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 853,X'S) H   ( 852,X'S) 
RIDE C   (  86,X'S) H   ( 862,X'S) H   ( 861,X'S) H   ( 863,X'S) 
RIDE C   (  87,X'S) H   ( 873,X'S) H   ( 871,X'S) H   ( 872,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) H   ( 882,X'S) H   ( 883,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 953,X'S) H   ( 952,X'S) 
RIDE C   (  96,X'S) H   ( 962,X'S) H   ( 961,X'S) H   ( 963,X'S) 
RIDE C   (  97,X'S) H   ( 971,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) H   (1023,X'S) 
RIDE C   ( 103,X'S) H   (1032,X'S) H   (1033,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) H   (1043,X'S) H   (1042,X'S) 
RIDE C   ( 105,X'S) H   (1052,X'S) H   (1051,X'S) H   (1053,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) 
RIDE C   ( 109,X'S) H   (1091,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1142,X'S) H   (1141,X'S) H   (1143,X'S) 
RIDE C   ( 115,X'S) H   (1153,X'S) H   (1151,X'S) H   (1152,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) 
RIDE C   ( 121,X'S) H   (1212,X'S) H   (1211,X'S) H   (1213,X'S) 
RIDE C   ( 122,X'S) H   (1223,X'S) H   (1221,X'S) H   (1222,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 126,X'S) H   (1261,X'S) H   (1263,X'S) H   (1262,X'S) 
RIDE C   ( 127,X'S) H   (1272,X'S) H   (1271,X'S) H   (1273,X'S) 
RIDE C   ( 128,X'S) H   (1281,X'S) 
RIDE C   ( 129,X'S) H   (1291,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) H   (1332,X'S) H   (1333,X'S) 
RIDE C   ( 134,X'S) H   (1342,X'S) H   (1343,X'S) H   (1341,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1353,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1362,X'S) H   (1361,X'S) H   (1363,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 04/11/14 at 12:43:22
#
#LIST     16                                                                    
DELU 0.01  C(3)  O(6)  B(7) AND 
CONT  C(4)  O(5)  B(36) AND 
CONT  C(70)  O(68)  B(73) AND 
CONT  C(69)  O(67)  B(106) 
SIMU 0.001  C(3)  O(6)  B(7) AND 
CONT  C(4)  O(5)  B(36) AND 
CONT  C(70)  O(68)  B(73) AND 
CONT  C(69)  O(67)  B(106) 
SAME  C(132)  C(136)  C(133) AND 
CONT  C(132)  C(133)  C(136) AND 
CONT  C(132)  C(135)  C(134) AND 
CONT  C(132)  C(134)  C(135) AND 
CONT  C(44)  C(48)  C(45) AND 
CONT  C(44)  C(45)  C(48) AND 
CONT  C(44)  C(47)  C(46) AND 
CONT  C(44)  C(46)  C(47) AND 
CONT  C(101)  C(105)  C(102) AND 
CONT  C(101)  C(102)  C(105) AND 
CONT  C(101)  C(103)  C(104) AND 
CONT  C(101)  C(104)  C(103) AND 
CONT  C(84)  C(86)  C(87) AND 
CONT  C(84)  C(87)  C(86) AND 
CONT  C(84)  C(85)  C(88) AND 
CONT  C(84)  C(88)  C(85) 
DELU 0.01 C(132)  C(136)  C(133) AND 
CONT  C(132)  C(133)  C(136) AND 
CONT  C(132)  C(135)  C(134) AND 
CONT  C(132)  C(134)  C(135) AND 
CONT  C(44)  C(48)  C(45) AND 
CONT  C(44)  C(45)  C(48) AND 
CONT  C(44)  C(47)  C(46) AND 
CONT  C(44)  C(46)  C(47) AND 
CONT  C(101)  C(105)  C(102) AND 
CONT  C(101)  C(102)  C(105) AND 
CONT  C(101)  C(103)  C(104) AND 
CONT  C(101)  C(104)  C(103) AND 
CONT  C(84)  C(86)  C(87) AND 
CONT  C(84)  C(87)  C(86) AND 
CONT  C(84)  C(85)  C(88) AND 
CONT  C(84)  C(88)  C(85) 
SIMU 0.01 C(132)  C(136)  C(133) AND 
CONT  C(132)  C(133)  C(136) AND 
CONT  C(132)  C(135)  C(134) AND 
CONT  C(132)  C(134)  C(135) AND 
CONT  C(44)  C(48)  C(45) AND 
CONT  C(44)  C(45)  C(48) AND 
CONT  C(44)  C(47)  C(46) AND 
CONT  C(44)  C(46)  C(47) AND 
CONT  C(101)  C(105)  C(102) AND 
CONT  C(101)  C(102)  C(105) AND 
CONT  C(101)  C(103)  C(104) AND 
CONT  C(101)  C(104)  C(103) AND 
CONT  C(84)  C(86)  C(87) AND 
CONT  C(84)  C(87)  C(86) AND 
CONT  C(84)  C(85)  C(88) AND 
CONT  C(84)  C(88)  C(85) 
END                                                                             
;
####################################################################### 
# 
# 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_260apmaf19
_database_code_depnum_ccdc_archive 'CCDC 2077135'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C58 H80 B2 Br Li N4 O5 Sn'
_chemical_formula_sum            'C58 H80 B2 Br Li N4 O5 Sn'
_chemical_formula_weight         1140.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.34100(10)
_cell_length_b                   21.45840(10)
_cell_length_c                   27.43490(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.8510(10)
_cell_angle_gamma                90
_cell_volume                     6080.31(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    35446
_cell_measurement_theta_min      3.7850
_cell_measurement_theta_max      76.1250

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    4.471
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.84033
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            73897
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.828
_diffrn_reflns_theta_max         76.321
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12634
_reflns_number_gt                11777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+4.7111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12634
_refine_ls_number_parameters     711
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.48268(2) 0.17436(2) 0.71420(2) 0.03797(6) Uani 1 1 d . . . . .
Br1 Br 0.72629(3) 0.21068(2) 0.70998(2) 0.06739(10) Uani 1 1 d . . . . .
O1 O 0.51289(16) 0.31039(7) 0.64824(5) 0.0383(3) Uani 1 1 d . . . . .
O2 O 0.41549(14) 0.21776(7) 0.64944(5) 0.0315(3) Uani 1 1 d . . . . .
O3 O 0.55217(17) 0.32887(7) 0.76409(6) 0.0413(4) Uani 1 1 d . . . . .
O4 O 0.42323(15) 0.24556(7) 0.75959(5) 0.0359(3) Uani 1 1 d . . . . .
N1 N 0.41879(16) 0.32594(7) 0.54060(6) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.35093(15) 0.22563(7) 0.54127(6) 0.0253(3) Uani 1 1 d . . . . .
N3 N 0.40794(17) 0.36868(7) 0.85661(6) 0.0285(3) Uani 1 1 d . . . . .
N4 N 0.34218(16) 0.26811(7) 0.86141(6) 0.0265(3) Uani 1 1 d . . . . .
C1 C 0.3757(2) 0.30855(9) 0.49350(7) 0.0309(4) Uani 1 1 d . . . . .
H1 H 0.374720 0.334721 0.465554 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3356(2) 0.24882(9) 0.49394(7) 0.0312(4) Uani 1 1 d . . . . .
H2 H 0.302255 0.226140 0.466354 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3437(2) 0.36016(10) 0.89948(7) 0.0338(4) Uani 1 1 d . . . . .
H3 H 0.329637 0.391605 0.923008 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3044(2) 0.30051(10) 0.90251(7) 0.0326(4) Uani 1 1 d . . . . .
H4 H 0.258425 0.283242 0.928427 0.039 Uiso 1 1 calc R U . . .
C5 C 0.44887(18) 0.26878(8) 0.62794(7) 0.0246(3) Uani 1 1 d . . . . .
C6 C 0.4689(2) 0.29557(9) 0.78102(7) 0.0279(4) Uani 1 1 d . . . . .
C7 C 0.46146(19) 0.38835(8) 0.55119(7) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.3686(2) 0.43362(9) 0.56045(7) 0.0300(4) Uani 1 1 d . . . . .
C9 C 0.4121(2) 0.49432(10) 0.56986(8) 0.0385(5) Uani 1 1 d . . . . .
H9 H 0.351320 0.526030 0.576513 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5419(3) 0.50878(10) 0.56960(9) 0.0426(5) Uani 1 1 d . . . . .
H10 H 0.569672 0.550411 0.575505 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6319(2) 0.46297(11) 0.56079(8) 0.0399(5) Uani 1 1 d . . . . .
H11 H 0.721155 0.473535 0.561033 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5941(2) 0.40173(10) 0.55158(7) 0.0321(4) Uani 1 1 d . . . . .
C13 C 0.6924(2) 0.35139(11) 0.54175(9) 0.0397(5) Uani 1 1 d . . . . .
H13 H 0.653116 0.310439 0.550165 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8165(3) 0.3586(2) 0.57319(14) 0.0751(10) Uani 1 1 d . . . . .
H14A H 0.874798 0.323859 0.566987 0.113 Uiso 1 1 calc R U . . .
H14B H 0.796103 0.358766 0.607696 0.113 Uiso 1 1 calc R U . . .
H14C H 0.858548 0.398001 0.565183 0.113 Uiso 1 1 calc R U . . .
C15 C 0.7204(4) 0.34954(17) 0.48791(11) 0.0683(9) Uani 1 1 d . . . . .
H15A H 0.639874 0.341609 0.468561 0.102 Uiso 1 1 calc R U . . .
H15B H 0.782632 0.316210 0.482177 0.102 Uiso 1 1 calc R U . . .
H15C H 0.756759 0.389612 0.478281 0.102 Uiso 1 1 calc R U . . .
C16 C 0.2261(2) 0.41687(10) 0.56229(8) 0.0344(4) Uani 1 1 d . . . . .
H16 H 0.211119 0.377870 0.542873 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1916(2) 0.40335(13) 0.61464(9) 0.0469(5) Uani 1 1 d . . . . .
H17A H 0.102657 0.387614 0.614798 0.070 Uiso 1 1 calc R U . . .
H17B H 0.198787 0.441750 0.633922 0.070 Uiso 1 1 calc R U . . .
H17C H 0.251182 0.371993 0.628850 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1371(3) 0.46728(13) 0.54000(10) 0.0486(6) Uani 1 1 d . . . . .
H18A H 0.159809 0.475234 0.506299 0.073 Uiso 1 1 calc R U . . .
H18B H 0.147533 0.505688 0.559115 0.073 Uiso 1 1 calc R U . . .
H18C H 0.046996 0.453240 0.540281 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3202(2) 0.16216(9) 0.55234(7) 0.0275(4) Uani 1 1 d . . . . .
C20 C 0.1940(2) 0.14732(11) 0.56373(8) 0.0379(5) Uani 1 1 d . . . . .
C21 C 0.1683(3) 0.08469(14) 0.57393(10) 0.0562(7) Uani 1 1 d . . . . .
H21 H 0.083394 0.072721 0.581824 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2640(4) 0.04021(12) 0.57271(10) 0.0625(8) Uani 1 1 d . . . . .
H22 H 0.244079 -0.002029 0.579505 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3875(3) 0.05614(11) 0.56180(10) 0.0514(6) Uani 1 1 d . . . . .
H23 H 0.452429 0.024839 0.561241 0.062 Uiso 1 1 calc R U . . .
C24 C 0.4191(2) 0.11762(10) 0.55154(8) 0.0361(4) Uani 1 1 d . . . . .
C25 C 0.5567(2) 0.13474(12) 0.54090(11) 0.0481(6) Uani 1 1 d . . . . .
H25 H 0.559484 0.180862 0.535811 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6502(3) 0.1195(3) 0.58314(14) 0.112(2) Uani 1 1 d . . . . .
H26A H 0.647619 0.074603 0.589749 0.168 Uiso 1 1 calc R U . . .
H26B H 0.625778 0.142431 0.612153 0.168 Uiso 1 1 calc R U . . .
H26C H 0.738023 0.131397 0.574982 0.168 Uiso 1 1 calc R U . . .
C27 C 0.6026(4) 0.1042(3) 0.49518(13) 0.0924(14) Uani 1 1 d . . . . .
H27A H 0.546913 0.117154 0.467058 0.139 Uiso 1 1 calc R U . . .
H27B H 0.598678 0.058794 0.498675 0.139 Uiso 1 1 calc R U . . .
H27C H 0.692074 0.116842 0.490181 0.139 Uiso 1 1 calc R U . . .
C28 C 0.0894(2) 0.19650(14) 0.56591(9) 0.0470(6) Uani 1 1 d . . . . .
H28 H 0.130676 0.237632 0.559465 0.056 Uiso 1 1 calc R U . . .
C29 C -0.0159(4) 0.1861(2) 0.52561(15) 0.0890(13) Uani 1 1 d . . . . .
H29A H 0.023357 0.185805 0.493819 0.134 Uiso 1 1 calc R U . . .
H29B H -0.079793 0.219733 0.526388 0.134 Uiso 1 1 calc R U . . .
H29C H -0.058598 0.146034 0.530793 0.134 Uiso 1 1 calc R U . . .
C30 C 0.0362(4) 0.1999(2) 0.61631(13) 0.0832(11) Uani 1 1 d . . . . .
H30A H -0.027911 0.233486 0.617136 0.125 Uiso 1 1 calc R U . . .
H30B H 0.107061 0.208315 0.640480 0.125 Uiso 1 1 calc R U . . .
H30C H -0.004898 0.160184 0.623927 0.125 Uiso 1 1 calc R U . . .
C31 C 0.4490(2) 0.42926(9) 0.84143(7) 0.0312(4) Uani 1 1 d . . . . .
C32 C 0.5732(2) 0.44977(10) 0.85510(8) 0.0397(5) Uani 1 1 d . . . . .
C33 C 0.6098(3) 0.50876(11) 0.83960(9) 0.0492(6) Uani 1 1 d . . . . .
H33 H 0.694138 0.523848 0.848409 0.059 Uiso 1 1 calc R U . . .
C34 C 0.5257(3) 0.54562(11) 0.81167(9) 0.0519(7) Uani 1 1 d . . . . .
H34 H 0.552560 0.585610 0.801308 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4030(3) 0.52468(11) 0.79876(9) 0.0483(6) Uani 1 1 d . . . . .
H35 H 0.345855 0.550510 0.779593 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3612(2) 0.46603(10) 0.81341(8) 0.0379(5) Uani 1 1 d . . . . .
C37 C 0.2271(3) 0.44253(13) 0.79837(9) 0.0487(6) Uani 1 1 d . . . . .
H37 H 0.204008 0.409015 0.821723 0.058 Uiso 1 1 calc R U . . .
C38 C 0.2254(3) 0.41445(14) 0.74764(11) 0.0603(7) Uani 1 1 d . . . . .
H38A H 0.138163 0.399131 0.738643 0.090 Uiso 1 1 calc R U . . .
H38B H 0.286993 0.379769 0.747268 0.090 Uiso 1 1 calc R U . . .
H38C H 0.249880 0.446294 0.724213 0.090 Uiso 1 1 calc R U . . .
C39 C 0.1237(4) 0.4940(2) 0.79987(14) 0.0825(12) Uani 1 1 d . . . . .
H39A H 0.132134 0.522190 0.772120 0.124 Uiso 1 1 calc R U . . .
H39B H 0.135697 0.517489 0.830387 0.124 Uiso 1 1 calc R U . . .
H39C H 0.037365 0.475020 0.798066 0.124 Uiso 1 1 calc R U . . .
C40 C 0.6661(3) 0.41037(13) 0.88690(11) 0.0543(7) Uani 1 1 d . . . . .
H40 H 0.627258 0.367878 0.889367 0.065 Uiso 1 1 calc R U . . .
C41 C 0.6798(4) 0.4370(2) 0.93789(12) 0.0827(11) Uani 1 1 d . . . . .
H41A H 0.714271 0.479437 0.936527 0.124 Uiso 1 1 calc R U . . .
H41B H 0.739070 0.410908 0.958028 0.124 Uiso 1 1 calc R U . . .
H41C H 0.594805 0.437824 0.952193 0.124 Uiso 1 1 calc R U . . .
C42 C 0.7965(4) 0.4030(2) 0.86475(17) 0.0976(14) Uani 1 1 d . . . . .
H42A H 0.784298 0.385481 0.831869 0.146 Uiso 1 1 calc R U . . .
H42B H 0.850988 0.375028 0.885133 0.146 Uiso 1 1 calc R U . . .
H42C H 0.838457 0.443851 0.862928 0.146 Uiso 1 1 calc R U . . .
C43 C 0.30691(18) 0.20436(9) 0.85220(7) 0.0262(4) Uani 1 1 d . . . . .
C44 C 0.1876(2) 0.19186(10) 0.82835(8) 0.0349(4) Uani 1 1 d . . . . .
C45 C 0.1564(2) 0.12988(11) 0.81803(9) 0.0442(5) Uani 1 1 d . . . . .
H45 H 0.075048 0.120112 0.802250 0.053 Uiso 1 1 calc R U . . .
C46 C 0.2417(3) 0.08282(11) 0.83036(9) 0.0462(6) Uani 1 1 d . . . . .
H46 H 0.219413 0.040895 0.822623 0.055 Uiso 1 1 calc R U . . .
C47 C 0.3596(2) 0.09593(10) 0.85392(8) 0.0404(5) Uani 1 1 d . . . . .
H47 H 0.417644 0.062834 0.862136 0.049 Uiso 1 1 calc R U . . .
C48 C 0.3949(2) 0.15705(9) 0.86588(7) 0.0301(4) Uani 1 1 d . . . . .
C49 C 0.5237(2) 0.17140(11) 0.89248(9) 0.0387(5) Uani 1 1 d . . . . .
H49 H 0.515359 0.212831 0.908715 0.046 Uiso 1 1 calc R U . . .
C50 C 0.5591(3) 0.12344(18) 0.93239(12) 0.0701(10) Uani 1 1 d . . . . .
H50A H 0.581153 0.083720 0.917243 0.105 Uiso 1 1 calc R U . . .
H50B H 0.485234 0.117416 0.952916 0.105 Uiso 1 1 calc R U . . .
H50C H 0.633596 0.138535 0.952500 0.105 Uiso 1 1 calc R U . . .
C51 C 0.6327(3) 0.17612(18) 0.85823(12) 0.0659(9) Uani 1 1 d . . . . .
H51A H 0.642062 0.136361 0.841190 0.099 Uiso 1 1 calc R U . . .
H51B H 0.713493 0.185852 0.876895 0.099 Uiso 1 1 calc R U . . .
H51C H 0.613619 0.209226 0.834344 0.099 Uiso 1 1 calc R U . . .
C52 C 0.0927(2) 0.24279(13) 0.81268(11) 0.0503(6) Uani 1 1 d . . . . .
H52 H 0.129649 0.283521 0.824351 0.060 Uiso 1 1 calc R U . . .
C53 C -0.0379(3) 0.2339(2) 0.83561(15) 0.0793(10) Uani 1 1 d . . . . .
H53A H -0.096103 0.268107 0.825525 0.119 Uiso 1 1 calc R U . . .
H53B H -0.025209 0.233807 0.871246 0.119 Uiso 1 1 calc R U . . .
H53C H -0.076034 0.194171 0.824735 0.119 Uiso 1 1 calc R U . . .
C54 C 0.0753(3) 0.24569(16) 0.75684(12) 0.0643(8) Uani 1 1 d . . . . .
H54A H 0.159756 0.251942 0.742875 0.096 Uiso 1 1 calc R U . . .
H54B H 0.017836 0.280419 0.747427 0.096 Uiso 1 1 calc R U . . .
H54C H 0.037279 0.206545 0.744570 0.096 Uiso 1 1 calc R U . . .
B1 B 0.40437(19) 0.27371(9) 0.57191(7) 0.0234(4) Uani 1 1 d . . . . .
B2 B 0.4083(2) 0.31061(10) 0.83146(7) 0.0259(4) Uani 1 1 d . . . . .
Li1 Li 0.6265(4) 0.32251(19) 0.70297(13) 0.0383(8) Uani 1 1 d D . . . .
O5 O 0.7073(11) 0.4030(5) 0.6948(9) 0.0496(15) Uani 0.535(7) 1 d D U P A 1
C55 C 0.6128(11) 0.4520(5) 0.6935(5) 0.0542(17) Uani 0.535(7) 1 d D U P A 1
H55A H 0.560106 0.449965 0.722636 0.065 Uiso 0.535(7) 1 calc R U P A 1
H55B H 0.554427 0.448306 0.663959 0.065 Uiso 0.535(7) 1 calc R U P A 1
C56 C 0.6882(7) 0.5131(4) 0.6928(3) 0.0595(15) Uani 0.535(7) 1 d D U P A 1
H56A H 0.640160 0.547190 0.708194 0.071 Uiso 0.535(7) 1 calc R U P A 1
H56B H 0.707032 0.525270 0.659127 0.071 Uiso 0.535(7) 1 calc R U P A 1
C57 C 0.8124(6) 0.4970(3) 0.7229(3) 0.0648(15) Uani 0.535(7) 1 d D U P A 1
H57A H 0.887485 0.519977 0.710792 0.078 Uiso 0.535(7) 1 calc R U P A 1
H57B H 0.803877 0.506967 0.757792 0.078 Uiso 0.535(7) 1 calc R U P A 1
C58 C 0.8270(9) 0.4279(3) 0.7154(4) 0.0654(18) Uani 0.535(7) 1 d D U P A 1
H58A H 0.897529 0.419782 0.693076 0.078 Uiso 0.535(7) 1 calc R U P A 1
H58B H 0.849667 0.407374 0.746965 0.078 Uiso 0.535(7) 1 calc R U P A 1
O5A O 0.7180(13) 0.4005(6) 0.6969(11) 0.0523(18) Uani 0.465(7) 1 d D U P A 2
C55A C 0.6377(13) 0.4545(6) 0.7011(6) 0.0571(19) Uani 0.465(7) 1 d D U P A 2
H55C H 0.591642 0.453283 0.731862 0.068 Uiso 0.465(7) 1 calc R U P A 2
H55D H 0.573039 0.456970 0.673334 0.068 Uiso 0.465(7) 1 calc R U P A 2
C56A C 0.7298(9) 0.5100(5) 0.7008(4) 0.0686(19) Uani 0.465(7) 1 d D U P A 2
H56C H 0.699639 0.541305 0.676307 0.082 Uiso 0.465(7) 1 calc R U P A 2
H56D H 0.737703 0.530026 0.733315 0.082 Uiso 0.465(7) 1 calc R U P A 2
C57A C 0.8574(6) 0.4815(3) 0.6875(3) 0.0660(16) Uani 0.465(7) 1 d D U P A 2
H57C H 0.930978 0.504133 0.703709 0.079 Uiso 0.465(7) 1 calc R U P A 2
H57D H 0.866428 0.482935 0.651740 0.079 Uiso 0.465(7) 1 calc R U P A 2
C58A C 0.8536(10) 0.4141(4) 0.7053(4) 0.0593(17) Uani 0.465(7) 1 d D U P A 2
H58C H 0.908159 0.386507 0.685980 0.071 Uiso 0.465(7) 1 calc R U P A 2
H58D H 0.880851 0.410691 0.740315 0.071 Uiso 0.465(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O4 2.0829(14) . ?
Sn1 O2 2.0937(13) . ?
Sn1 Br1 2.6450(4) . ?
Br1 Li1 2.615(4) . ?
O1 C5 1.228(2) . ?
O1 Li1 1.878(4) . ?
O2 C5 1.298(2) . ?
O3 C6 1.228(3) . ?
O3 Li1 1.884(4) . ?
O4 C6 1.301(2) . ?
N1 C1 1.397(2) . ?
N1 B1 1.424(2) . ?
N1 C7 1.435(2) . ?
N2 C2 1.392(2) . ?
N2 B1 1.425(2) . ?
N2 C19 1.435(2) . ?
N3 C3 1.392(3) . ?
N3 B2 1.424(3) . ?
N3 C31 1.436(2) . ?
N4 C4 1.397(2) . ?
N4 B2 1.425(3) . ?
N4 C43 1.435(2) . ?
C1 C2 1.347(3) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.347(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 B1 1.586(3) . ?
C6 B2 1.581(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.398(3) . ?
C8 C16 1.520(3) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.517(3) . ?
C13 C14 1.518(4) . ?
C13 C15 1.520(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.525(3) . ?
C16 C18 1.528(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.394(3) . ?
C19 C24 1.401(3) . ?
C20 C21 1.401(3) . ?
C20 C28 1.515(4) . ?
C21 C22 1.376(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.512(4) . ?
C25 C26 1.508(5) . ?
C25 C27 1.512(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.515(4) . ?
C28 C29 1.529(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.391(3) . ?
C31 C36 1.403(3) . ?
C32 C33 1.394(3) . ?
C32 C40 1.522(3) . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.514(4) . ?
C37 C38 1.516(4) . ?
C37 C39 1.539(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.511(5) . ?
C40 C42 1.514(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.394(3) . ?
C43 C48 1.402(3) . ?
C44 C45 1.394(3) . ?
C44 C52 1.516(3) . ?
C45 C46 1.372(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.518(3) . ?
C49 C51 1.507(4) . ?
C49 C50 1.534(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.530(4) . ?
C52 C54 1.535(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Li1 O5A 1.933(11) . ?
Li1 O5 1.936(10) . ?
O5 C55 1.435(7) . ?
O5 C58 1.437(8) . ?
C55 C56 1.526(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.531(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.506(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O5A C55A 1.434(8) . ?
O5A C58A 1.440(8) . ?
C55A C56A 1.524(8) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.516(8) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A C58A 1.528(8) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A H58C 0.9900 . ?
C58A H58D 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
O4 Sn1 O2 94.92(6) . . ?
O4 Sn1 Br1 96.90(4) . . ?
O2 Sn1 Br1 96.22(4) . . ?
Li1 Br1 Sn1 84.28(8) . . ?
C5 O1 Li1 139.88(18) . . ?
C5 O2 Sn1 132.53(12) . . ?
C6 O3 Li1 128.27(18) . . ?
C6 O4 Sn1 139.79(14) . . ?
C1 N1 B1 108.03(15) . . ?
C1 N1 C7 121.15(15) . . ?
B1 N1 C7 130.73(16) . . ?
C2 N2 B1 108.31(15) . . ?
C2 N2 C19 121.38(15) . . ?
B1 N2 C19 130.25(16) . . ?
C3 N3 B2 107.89(16) . . ?
C3 N3 C31 121.65(16) . . ?
B2 N3 C31 130.07(16) . . ?
C4 N4 B2 107.97(16) . . ?
C4 N4 C43 122.53(16) . . ?
B2 N4 C43 129.32(16) . . ?
C2 C1 N1 109.27(17) . . ?
C2 C1 H1 125.4 . . ?
N1 C1 H1 125.4 . . ?
C1 C2 N2 109.12(17) . . ?
C1 C2 H2 125.4 . . ?
N2 C2 H2 125.4 . . ?
C4 C3 N3 109.59(17) . . ?
C4 C3 H3 125.2 . . ?
N3 C3 H3 125.2 . . ?
C3 C4 N4 109.02(17) . . ?
C3 C4 H4 125.5 . . ?
N4 C4 H4 125.5 . . ?
O1 C5 O2 123.81(17) . . ?
O1 C5 B1 120.97(17) . . ?
O2 C5 B1 115.19(15) . . ?
O3 C6 O4 123.70(18) . . ?
O3 C6 B2 121.91(17) . . ?
O4 C6 B2 114.39(17) . . ?
C8 C7 C12 122.50(18) . . ?
C8 C7 N1 118.56(17) . . ?
C12 C7 N1 118.93(17) . . ?
C9 C8 C7 117.6(2) . . ?
C9 C8 C16 121.16(19) . . ?
C7 C8 C16 121.17(18) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 117.5(2) . . ?
C11 C12 C13 121.4(2) . . ?
C7 C12 C13 121.17(18) . . ?
C12 C13 C14 112.4(2) . . ?
C12 C13 C15 110.7(2) . . ?
C14 C13 C15 111.0(2) . . ?
C12 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C17 110.42(18) . . ?
C8 C16 C18 112.64(19) . . ?
C17 C16 C18 110.32(19) . . ?
C8 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 122.69(19) . . ?
C20 C19 N2 118.97(19) . . ?
C24 C19 N2 118.34(18) . . ?
C19 C20 C21 116.9(2) . . ?
C19 C20 C28 121.9(2) . . ?
C21 C20 C28 121.2(2) . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 117.7(2) . . ?
C23 C24 C25 120.1(2) . . ?
C19 C24 C25 122.15(19) . . ?
C26 C25 C27 109.1(3) . . ?
C26 C25 C24 111.9(3) . . ?
C27 C25 C24 113.1(2) . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C24 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 C30 111.2(3) . . ?
C20 C28 C29 110.7(2) . . ?
C30 C28 C29 112.9(3) . . ?
C20 C28 H28 107.2 . . ?
C30 C28 H28 107.2 . . ?
C29 C28 H28 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 122.2(2) . . ?
C32 C31 N3 119.37(18) . . ?
C36 C31 N3 118.4(2) . . ?
C31 C32 C33 117.8(2) . . ?
C31 C32 C40 121.8(2) . . ?
C33 C32 C40 120.4(2) . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 117.6(2) . . ?
C35 C36 C37 121.0(2) . . ?
C31 C36 C37 121.4(2) . . ?
C36 C37 C38 110.6(2) . . ?
C36 C37 C39 112.5(3) . . ?
C38 C37 C39 109.5(2) . . ?
C36 C37 H37 108.1 . . ?
C38 C37 H37 108.1 . . ?
C39 C37 H37 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 111.5(3) . . ?
C41 C40 C32 110.4(3) . . ?
C42 C40 C32 112.2(3) . . ?
C41 C40 H40 107.5 . . ?
C42 C40 H40 107.5 . . ?
C32 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 122.28(19) . . ?
C44 C43 N4 118.52(18) . . ?
C48 C43 N4 119.17(17) . . ?
C43 C44 C45 118.0(2) . . ?
C43 C44 C52 122.7(2) . . ?
C45 C44 C52 119.4(2) . . ?
C46 C45 C44 120.8(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 120.5(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 121.1(2) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 117.32(19) . . ?
C47 C48 C49 121.1(2) . . ?
C43 C48 C49 121.60(18) . . ?
C51 C49 C48 112.3(2) . . ?
C51 C49 C50 109.3(2) . . ?
C48 C49 C50 112.3(2) . . ?
C51 C49 H49 107.5 . . ?
C48 C49 H49 107.5 . . ?
C50 C49 H49 107.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C52 C53 111.4(3) . . ?
C44 C52 C54 110.7(2) . . ?
C53 C52 C54 110.7(2) . . ?
C44 C52 H52 107.9 . . ?
C53 C52 H52 107.9 . . ?
C54 C52 H52 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 B1 N2 105.26(16) . . ?
N1 B1 C5 127.08(17) . . ?
N2 B1 C5 127.50(17) . . ?
N3 B2 N4 105.52(16) . . ?
N3 B2 C6 127.83(18) . . ?
N4 B2 C6 126.65(17) . . ?
O1 Li1 O3 117.1(2) . . ?
O1 Li1 O5A 109.9(8) . . ?
O3 Li1 O5A 103.7(9) . . ?
O1 Li1 O5 106.7(6) . . ?
O3 Li1 O5 103.6(8) . . ?
O1 Li1 Br1 99.24(16) . . ?
O3 Li1 Br1 100.25(17) . . ?
O5A Li1 Br1 127.4(5) . . ?
O5 Li1 Br1 131.0(5) . . ?
C55 O5 C58 108.0(8) . . ?
C55 O5 Li1 111.0(8) . . ?
C58 O5 Li1 130.9(10) . . ?
O5 C55 C56 106.4(8) . . ?
O5 C55 H55A 110.4 . . ?
C56 C55 H55A 110.4 . . ?
O5 C55 H55B 110.4 . . ?
C56 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C55 C56 C57 102.4(6) . . ?
C55 C56 H56A 111.3 . . ?
C57 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
C57 C56 H56B 111.3 . . ?
H56A C56 H56B 109.2 . . ?
C58 C57 C56 103.6(6) . . ?
C58 C57 H57A 111.0 . . ?
C56 C57 H57A 111.0 . . ?
C58 C57 H57B 111.0 . . ?
C56 C57 H57B 111.0 . . ?
H57A C57 H57B 109.0 . . ?
O5 C58 C57 109.3(7) . . ?
O5 C58 H58A 109.8 . . ?
C57 C58 H58A 109.8 . . ?
O5 C58 H58B 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
C55A O5A C58A 112.7(9) . . ?
C55A O5A Li1 113.9(10) . . ?
C58A O5A Li1 129.7(10) . . ?
O5A C55A C56A 105.5(9) . . ?
O5A C55A H55C 110.6 . . ?
C56A C55A H55C 110.6 . . ?
O5A C55A H55D 110.6 . . ?
C56A C55A H55D 110.6 . . ?
H55C C55A H55D 108.8 . . ?
C57A C56A C55A 103.7(9) . . ?
C57A C56A H56C 111.0 . . ?
C55A C56A H56C 111.0 . . ?
C57A C56A H56D 111.0 . . ?
C55A C56A H56D 111.0 . . ?
H56C C56A H56D 109.0 . . ?
C56A C57A C58A 105.5(7) . . ?
C56A C57A H57C 110.6 . . ?
C58A C57A H57C 110.6 . . ?
C56A C57A H57D 110.6 . . ?
C58A C57A H57D 110.6 . . ?
H57C C57A H57D 108.8 . . ?
O5A C58A C57A 100.4(8) . . ?
O5A C58A H58C 111.7 . . ?
C57A C58A H58C 111.7 . . ?
O5A C58A H58D 111.7 . . ?
C57A C58A H58D 111.7 . . ?
H58C C58A H58D 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
B1 N1 C1 C2 0.0(2) . . . . ?
C7 N1 C1 C2 -177.05(18) . . . . ?
N1 C1 C2 N2 0.2(2) . . . . ?
B1 N2 C2 C1 -0.4(2) . . . . ?
C19 N2 C2 C1 -177.80(18) . . . . ?
B2 N3 C3 C4 0.1(2) . . . . ?
C31 N3 C3 C4 173.64(19) . . . . ?
N3 C3 C4 N4 0.0(3) . . . . ?
B2 N4 C4 C3 -0.1(2) . . . . ?
C43 N4 C4 C3 -175.65(18) . . . . ?
Li1 O1 C5 O2 20.3(4) . . . . ?
Li1 O1 C5 B1 -157.9(3) . . . . ?
Sn1 O2 C5 O1 -16.8(3) . . . . ?
Sn1 O2 C5 B1 161.51(13) . . . . ?
Li1 O3 C6 O4 5.2(4) . . . . ?
Li1 O3 C6 B2 -174.8(2) . . . . ?
Sn1 O4 C6 O3 31.8(3) . . . . ?
Sn1 O4 C6 B2 -148.16(16) . . . . ?
C1 N1 C7 C8 83.6(2) . . . . ?
B1 N1 C7 C8 -92.7(2) . . . . ?
C1 N1 C7 C12 -96.1(2) . . . . ?
B1 N1 C7 C12 87.6(3) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
N1 C7 C8 C9 -178.93(17) . . . . ?
C12 C7 C8 C16 -176.85(18) . . . . ?
N1 C7 C8 C16 3.5(3) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C16 C8 C9 C10 178.0(2) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C10 C11 C12 C13 179.8(2) . . . . ?
C8 C7 C12 C11 -1.2(3) . . . . ?
N1 C7 C12 C11 178.46(18) . . . . ?
C8 C7 C12 C13 179.54(19) . . . . ?
N1 C7 C12 C13 -0.8(3) . . . . ?
C11 C12 C13 C14 38.2(3) . . . . ?
C7 C12 C13 C14 -142.5(3) . . . . ?
C11 C12 C13 C15 -86.6(3) . . . . ?
C7 C12 C13 C15 92.7(3) . . . . ?
C9 C8 C16 C17 -83.6(2) . . . . ?
C7 C8 C16 C17 93.8(2) . . . . ?
C9 C8 C16 C18 40.2(3) . . . . ?
C7 C8 C16 C18 -142.4(2) . . . . ?
C2 N2 C19 C20 -88.0(2) . . . . ?
B1 N2 C19 C20 95.2(2) . . . . ?
C2 N2 C19 C24 92.4(2) . . . . ?
B1 N2 C19 C24 -84.4(3) . . . . ?
C24 C19 C20 C21 -0.9(3) . . . . ?
N2 C19 C20 C21 179.54(19) . . . . ?
C24 C19 C20 C28 178.1(2) . . . . ?
N2 C19 C20 C28 -1.5(3) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C28 C20 C21 C22 -178.9(2) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C19 -0.6(4) . . . . ?
C22 C23 C24 C25 178.4(2) . . . . ?
C20 C19 C24 C23 1.1(3) . . . . ?
N2 C19 C24 C23 -179.28(19) . . . . ?
C20 C19 C24 C25 -177.8(2) . . . . ?
N2 C19 C24 C25 1.8(3) . . . . ?
C23 C24 C25 C26 -60.0(4) . . . . ?
C19 C24 C25 C26 118.8(3) . . . . ?
C23 C24 C25 C27 63.6(4) . . . . ?
C19 C24 C25 C27 -117.5(3) . . . . ?
C19 C20 C28 C30 -119.4(3) . . . . ?
C21 C20 C28 C30 59.5(3) . . . . ?
C19 C20 C28 C29 114.2(3) . . . . ?
C21 C20 C28 C29 -66.9(3) . . . . ?
C3 N3 C31 C32 92.3(3) . . . . ?
B2 N3 C31 C32 -95.8(3) . . . . ?
C3 N3 C31 C36 -87.3(2) . . . . ?
B2 N3 C31 C36 84.7(3) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
N3 C31 C32 C33 179.8(2) . . . . ?
C36 C31 C32 C40 178.0(2) . . . . ?
N3 C31 C32 C40 -1.6(3) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C40 C32 C33 C34 -178.5(3) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C34 C35 C36 C37 -178.8(2) . . . . ?
C32 C31 C36 C35 0.8(3) . . . . ?
N3 C31 C36 C35 -179.68(19) . . . . ?
C32 C31 C36 C37 179.2(2) . . . . ?
N3 C31 C36 C37 -1.3(3) . . . . ?
C35 C36 C37 C38 83.0(3) . . . . ?
C31 C36 C37 C38 -95.3(3) . . . . ?
C35 C36 C37 C39 -39.7(3) . . . . ?
C31 C36 C37 C39 142.0(3) . . . . ?
C31 C32 C40 C41 -106.6(3) . . . . ?
C33 C32 C40 C41 71.9(4) . . . . ?
C31 C32 C40 C42 128.4(3) . . . . ?
C33 C32 C40 C42 -53.1(4) . . . . ?
C4 N4 C43 C44 85.5(2) . . . . ?
B2 N4 C43 C44 -89.1(3) . . . . ?
C4 N4 C43 C48 -96.7(2) . . . . ?
B2 N4 C43 C48 88.8(3) . . . . ?
C48 C43 C44 C45 -0.1(3) . . . . ?
N4 C43 C44 C45 177.71(19) . . . . ?
C48 C43 C44 C52 -179.0(2) . . . . ?
N4 C43 C44 C52 -1.2(3) . . . . ?
C43 C44 C45 C46 -1.0(4) . . . . ?
C52 C44 C45 C46 178.0(2) . . . . ?
C44 C45 C46 C47 0.9(4) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
C46 C47 C48 C43 -1.1(3) . . . . ?
C46 C47 C48 C49 179.1(2) . . . . ?
C44 C43 C48 C47 1.1(3) . . . . ?
N4 C43 C48 C47 -176.66(18) . . . . ?
C44 C43 C48 C49 -179.1(2) . . . . ?
N4 C43 C48 C49 3.1(3) . . . . ?
C47 C48 C49 C51 83.9(3) . . . . ?
C43 C48 C49 C51 -95.9(3) . . . . ?
C47 C48 C49 C50 -39.8(3) . . . . ?
C43 C48 C49 C50 140.4(2) . . . . ?
C43 C44 C52 C53 -121.8(3) . . . . ?
C45 C44 C52 C53 59.3(3) . . . . ?
C43 C44 C52 C54 114.5(3) . . . . ?
C45 C44 C52 C54 -64.4(3) . . . . ?
C1 N1 B1 N2 -0.2(2) . . . . ?
C7 N1 B1 N2 176.45(18) . . . . ?
C1 N1 B1 C5 175.40(18) . . . . ?
C7 N1 B1 C5 -7.9(3) . . . . ?
C2 N2 B1 N1 0.4(2) . . . . ?
C19 N2 B1 N1 177.48(18) . . . . ?
C2 N2 B1 C5 -175.24(18) . . . . ?
C19 N2 B1 C5 1.9(3) . . . . ?
O1 C5 B1 N1 -6.8(3) . . . . ?
O2 C5 B1 N1 174.77(18) . . . . ?
O1 C5 B1 N2 167.83(19) . . . . ?
O2 C5 B1 N2 -10.6(3) . . . . ?
C3 N3 B2 N4 -0.2(2) . . . . ?
C31 N3 B2 N4 -172.97(19) . . . . ?
C3 N3 B2 C6 180.0(2) . . . . ?
C31 N3 B2 C6 7.1(3) . . . . ?
C4 N4 B2 N3 0.2(2) . . . . ?
C43 N4 B2 N3 175.30(18) . . . . ?
C4 N4 B2 C6 -179.95(19) . . . . ?
C43 N4 B2 C6 -4.8(3) . . . . ?
O3 C6 B2 N3 19.7(3) . . . . ?
O4 C6 B2 N3 -160.4(2) . . . . ?
O3 C6 B2 N4 -160.2(2) . . . . ?
O4 C6 B2 N4 19.8(3) . . . . ?
C5 O1 Li1 O3 -77.3(4) . . . . ?
C5 O1 Li1 O5A 164.8(8) . . . . ?
C5 O1 Li1 O5 167.3(7) . . . . ?
C5 O1 Li1 Br1 29.3(3) . . . . ?
C6 O3 Li1 O1 46.4(4) . . . . ?
C6 O3 Li1 O5A 167.6(5) . . . . ?
C6 O3 Li1 O5 163.5(4) . . . . ?
C6 O3 Li1 Br1 -59.6(3) . . . . ?
C58 O5 C55 C56 24.1(17) . . . . ?
Li1 O5 C55 C56 173.8(11) . . . . ?
O5 C55 C56 C57 -32.3(12) . . . . ?
C55 C56 C57 C58 27.6(9) . . . . ?
C55 O5 C58 C57 -5.8(18) . . . . ?
Li1 O5 C58 C57 -147.2(15) . . . . ?
C56 C57 C58 O5 -14.5(14) . . . . ?
C58A O5A C55A C56A 14(2) . . . . ?
Li1 O5A C55A C56A 174.1(14) . . . . ?
O5A C55A C56A C57A 9.4(15) . . . . ?
C55A C56A C57A C58A -27.4(10) . . . . ?
C55A O5A C58A C57A -30(2) . . . . ?
Li1 O5A C58A C57A 173(2) . . . . ?
C56A C57A C58A O5A 34.5(14) . . . . ?

_refine_diff_density_max         1.381
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_230apmaf19
_database_code_depnum_ccdc_archive 'CCDC 2077134'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C53 H72 B2 N4 O2 Sn, C5 H12'
_chemical_formula_sum            'C58 H84 B2 N4 O2 Sn'
_chemical_formula_weight         1009.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   20.0173(2)
_cell_length_b                   12.94640(10)
_cell_length_c                   24.1828(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.2870(10)
_cell_angle_gamma                90
_cell_volume                     5839.44(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19083
_cell_measurement_theta_min      3.9020
_cell_measurement_theta_max      74.5800

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    3.785
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.71527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            44469
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.776
_diffrn_reflns_theta_max         76.164
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12081
_reflns_number_gt                10492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²+2.6969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12081
_refine_ls_number_parameters     691
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.60350(2) 0.72457(2) 0.33978(2) 0.03778(6) Uani 1 1 d . . . . .
O1 O 0.70788(9) 0.64309(12) 0.35975(7) 0.0361(3) Uani 1 1 d . . . . .
O2 O 0.70844(9) 0.80364(13) 0.38690(8) 0.0402(4) Uani 1 1 d . . . . .
N1 N 0.86428(10) 0.66232(14) 0.36746(8) 0.0322(4) Uani 1 1 d . . . . .
N2 N 0.87131(10) 0.82175(14) 0.40810(8) 0.0315(4) Uani 1 1 d . . . . .
N3 N 0.57546(11) 0.59447(14) 0.45781(8) 0.0345(4) Uani 1 1 d . . . . .
N4 N 0.53728(11) 0.75884(15) 0.43955(9) 0.0356(4) Uani 1 1 d . . . . .
C1 C 0.74282(12) 0.72638(16) 0.37861(10) 0.0313(4) Uani 1 1 d . . . . .
C2 C 0.93226(13) 0.70335(19) 0.37794(11) 0.0377(5) Uani 1 1 d . . . . .
H2 H 0.969612 0.669985 0.369313 0.045 Uiso 1 1 calc R U . . .
C3 C 0.93640(13) 0.79768(19) 0.40222(11) 0.0376(5) Uani 1 1 d . . . . .
H3 H 0.977347 0.841286 0.413619 0.045 Uiso 1 1 calc R U . . .
C4 C 0.53702(15) 0.6210(2) 0.49385(11) 0.0424(5) Uani 1 1 d . . . . .
H4 H 0.528670 0.576467 0.521905 0.051 Uiso 1 1 calc R U . . .
C5 C 0.51368(16) 0.71892(19) 0.48277(12) 0.0432(5) Uani 1 1 d . . . . .
H5 H 0.485914 0.754707 0.501212 0.052 Uiso 1 1 calc R U . . .
C6 C 0.84259(12) 0.56729(17) 0.33475(10) 0.0338(4) Uani 1 1 d . . . . .
C7 C 0.85455(13) 0.47330(18) 0.36487(11) 0.0373(5) Uani 1 1 d . . . . .
C8 C 0.83422(15) 0.3829(2) 0.33147(13) 0.0464(6) Uani 1 1 d . . . . .
H8 H 0.841489 0.317976 0.351071 0.056 Uiso 1 1 calc R U . . .
C9 C 0.80372(16) 0.3867(2) 0.27043(13) 0.0532(7) Uani 1 1 d . . . . .
H9 H 0.790431 0.324492 0.248253 0.064 Uiso 1 1 calc R U . . .
C10 C 0.79252(17) 0.4802(2) 0.24161(12) 0.0521(7) Uani 1 1 d . . . . .
H10 H 0.771240 0.481822 0.199537 0.063 Uiso 1 1 calc R U . . .
C11 C 0.81174(14) 0.5727(2) 0.27285(11) 0.0425(5) Uani 1 1 d . . . . .
C12 C 0.79847(19) 0.6751(2) 0.23966(12) 0.0559(7) Uani 1 1 d . . . . .
H12 H 0.822514 0.730823 0.268722 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7181(2) 0.6993(3) 0.21327(17) 0.0765(11) Uani 1 1 d . . . . .
H13A H 0.693527 0.646062 0.184209 0.115 Uiso 1 1 calc R U . . .
H13B H 0.710851 0.766865 0.193684 0.115 Uiso 1 1 calc R U . . .
H13C H 0.698628 0.700477 0.245031 0.115 Uiso 1 1 calc R U . . .
C14 C 0.8308(2) 0.6748(3) 0.19135(17) 0.0764(10) Uani 1 1 d . . . . .
H14A H 0.881373 0.654466 0.208638 0.115 Uiso 1 1 calc R U . . .
H14B H 0.827140 0.744053 0.174189 0.115 Uiso 1 1 calc R U . . .
H14C H 0.804721 0.625500 0.160232 0.115 Uiso 1 1 calc R U . . .
C15 C 0.88606(17) 0.4666(2) 0.43213(12) 0.0490(6) Uani 1 1 d . . . . .
H15 H 0.903414 0.536826 0.448135 0.059 Uiso 1 1 calc R U . . .
C16 C 0.94905(19) 0.3922(3) 0.45410(15) 0.0665(9) Uani 1 1 d . . . . .
H16A H 0.932439 0.321974 0.440981 0.100 Uiso 1 1 calc R U . . .
H16B H 0.969839 0.394145 0.497546 0.100 Uiso 1 1 calc R U . . .
H16C H 0.985467 0.412437 0.437914 0.100 Uiso 1 1 calc R U . . .
C17 C 0.8277(2) 0.4336(3) 0.45568(17) 0.0758(10) Uani 1 1 d . . . . .
H17A H 0.789427 0.485530 0.444659 0.114 Uiso 1 1 calc R U . . .
H17B H 0.848499 0.427516 0.499002 0.114 Uiso 1 1 calc R U . . .
H17C H 0.807799 0.366798 0.438426 0.114 Uiso 1 1 calc R U . . .
C18 C 0.86177(12) 0.92033(16) 0.43172(10) 0.0326(4) Uani 1 1 d . . . . .
C19 C 0.82422(13) 0.99832(18) 0.39296(11) 0.0403(5) Uani 1 1 d . . . . .
C20 C 0.81879(15) 1.09444(19) 0.41727(13) 0.0475(6) Uani 1 1 d . . . . .
H20 H 0.793341 1.148588 0.391802 0.057 Uiso 1 1 calc R U . . .
C21 C 0.84961(15) 1.11234(19) 0.47750(13) 0.0472(6) Uani 1 1 d . . . . .
H21 H 0.845526 1.178368 0.493122 0.057 Uiso 1 1 calc R U . . .
C22 C 0.88655(14) 1.03380(19) 0.51519(11) 0.0402(5) Uani 1 1 d . . . . .
H22 H 0.907654 1.046626 0.556620 0.048 Uiso 1 1 calc R U . . .
C23 C 0.89324(12) 0.93614(17) 0.49324(10) 0.0333(4) Uani 1 1 d . . . . .
C24 C 0.93040(13) 0.84857(18) 0.53488(10) 0.0377(5) Uani 1 1 d . . . . .
H24 H 0.951313 0.801941 0.512408 0.045 Uiso 1 1 calc R U . . .
C25 C 0.8758(2) 0.7857(3) 0.55028(16) 0.0674(10) Uani 1 1 d . . . . .
H25A H 0.855945 0.827658 0.574353 0.101 Uiso 1 1 calc R U . . .
H25B H 0.899052 0.724291 0.572759 0.101 Uiso 1 1 calc R U . . .
H25C H 0.837136 0.764471 0.513704 0.101 Uiso 1 1 calc R U . . .
C26 C 0.99195(16) 0.8837(2) 0.58998(13) 0.0567(7) Uani 1 1 d . . . . .
H26A H 1.025840 0.924522 0.578221 0.085 Uiso 1 1 calc R U . . .
H26B H 1.016532 0.823162 0.612616 0.085 Uiso 1 1 calc R U . . .
H26C H 0.973185 0.926068 0.614641 0.085 Uiso 1 1 calc R U . . .
C27 C 0.79084(17) 0.9828(2) 0.32609(12) 0.0545(7) Uani 1 1 d . . . . .
H27 H 0.795122 0.908053 0.317492 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7115(2) 1.0113(3) 0.30206(17) 0.0830(13) Uani 1 1 d . . . . .
H28A H 0.686023 0.969111 0.321718 0.125 Uiso 1 1 calc R U . . .
H28B H 0.691389 0.998606 0.259199 0.125 Uiso 1 1 calc R U . . .
H28C H 0.706080 1.084538 0.309815 0.125 Uiso 1 1 calc R U . . .
C29 C 0.8311(3) 1.0452(4) 0.29497(15) 0.0960(16) Uani 1 1 d . . . . .
H29A H 0.829143 1.118672 0.304115 0.144 Uiso 1 1 calc R U . . .
H29B H 0.808808 1.034779 0.252002 0.144 Uiso 1 1 calc R U . . .
H29C H 0.881147 1.022534 0.308719 0.144 Uiso 1 1 calc R U . . .
C30 C 0.60675(13) 0.49412(17) 0.46088(10) 0.0353(5) Uani 1 1 d . . . . .
C31 C 0.57803(15) 0.42518(18) 0.41343(11) 0.0406(5) Uani 1 1 d . . . . .
C32 C 0.61128(17) 0.3291(2) 0.41773(14) 0.0511(6) Uani 1 1 d . . . . .
H32 H 0.593268 0.281492 0.385861 0.061 Uiso 1 1 calc R U . . .
C33 C 0.66912(18) 0.3019(2) 0.46666(17) 0.0587(8) Uani 1 1 d . . . . .
H33 H 0.691076 0.236361 0.468306 0.070 Uiso 1 1 calc R U . . .
C34 C 0.69570(16) 0.3699(2) 0.51386(14) 0.0517(7) Uani 1 1 d . . . . .
H34 H 0.735086 0.349725 0.548126 0.062 Uiso 1 1 calc R U . . .
C35 C 0.66549(14) 0.46780(19) 0.51183(11) 0.0407(5) Uani 1 1 d . . . . .
C36 C 0.69773(16) 0.5439(2) 0.56249(12) 0.0488(6) Uani 1 1 d D . . . .
H36 H 0.671401 0.611117 0.553270 0.059 Uiso 0.556(11) 1 calc R U P A 1
H36A H 0.656328 0.588980 0.560404 0.059 Uiso 0.444(11) 1 calc R U P A 2
C39 C 0.51342(18) 0.4518(2) 0.35859(12) 0.0527(7) Uani 1 1 d . . . . .
H39 H 0.492352 0.517556 0.366643 0.063 Uiso 1 1 calc R U . . .
C40 C 0.5362(3) 0.4698(3) 0.30547(15) 0.0857(14) Uani 1 1 d . . . . .
H40A H 0.576418 0.518537 0.316591 0.129 Uiso 1 1 calc R U . . .
H40B H 0.495808 0.498431 0.272417 0.129 Uiso 1 1 calc R U . . .
H40C H 0.550997 0.404131 0.293344 0.129 Uiso 1 1 calc R U . . .
C41 C 0.45531(19) 0.3683(3) 0.34357(14) 0.0634(8) Uani 1 1 d . . . . .
H41A H 0.473494 0.304591 0.332279 0.095 Uiso 1 1 calc R U . . .
H41B H 0.412878 0.391823 0.310499 0.095 Uiso 1 1 calc R U . . .
H41C H 0.442384 0.355204 0.378333 0.095 Uiso 1 1 calc R U . . .
C42 C 0.51836(13) 0.85880(17) 0.41296(11) 0.0362(5) Uani 1 1 d . . . . .
C43 C 0.56587(14) 0.94102(19) 0.43502(11) 0.0390(5) Uani 1 1 d . . . . .
C44 C 0.54779(17) 1.0359(2) 0.40634(13) 0.0496(6) Uani 1 1 d . . . . .
H44 H 0.578879 1.093317 0.420424 0.059 Uiso 1 1 calc R U . . .
C45 C 0.48529(19) 1.0475(2) 0.35773(14) 0.0554(7) Uani 1 1 d . . . . .
H45 H 0.474089 1.112527 0.338369 0.066 Uiso 1 1 calc R U . . .
C46 C 0.43901(18) 0.9657(2) 0.33702(13) 0.0552(7) Uani 1 1 d . . . . .
H46 H 0.395835 0.975095 0.303820 0.066 Uiso 1 1 calc R U . . .
C47 C 0.45484(16) 0.8693(2) 0.36422(13) 0.0477(6) Uani 1 1 d . . . . .
C48 C 0.4022(2) 0.7794(2) 0.34269(18) 0.0724(11) Uani 1 1 d . . . . .
H48 H 0.428418 0.714718 0.360684 0.087 Uiso 1 1 calc R U . . .
C49 C 0.3765(3) 0.7678(3) 0.2746(2) 0.0969(16) Uani 1 1 d . . . . .
H49A H 0.350748 0.830320 0.255617 0.145 Uiso 1 1 calc R U . . .
H49B H 0.344495 0.708020 0.262058 0.145 Uiso 1 1 calc R U . . .
H49C H 0.418060 0.757620 0.262836 0.145 Uiso 1 1 calc R U . . .
C50 C 0.3403(2) 0.7909(3) 0.36383(19) 0.0848(14) Uani 1 1 d . . . . .
H50A H 0.358133 0.787556 0.407264 0.127 Uiso 1 1 calc R U . . .
H50B H 0.305706 0.735098 0.347288 0.127 Uiso 1 1 calc R U . . .
H50C H 0.316767 0.857678 0.350651 0.127 Uiso 1 1 calc R U . . .
C51 C 0.63328(15) 0.9277(2) 0.49002(14) 0.0537(7) Uani 1 1 d . . . . .
H51 H 0.646487 0.852857 0.492322 0.064 Uiso 1 1 calc R U . . .
C52 C 0.6178(2) 0.9520(6) 0.54436(17) 0.124(3) Uani 1 1 d . . . . .
H52A H 0.607867 1.025976 0.545176 0.186 Uiso 1 1 calc R U . . .
H52B H 0.659387 0.933685 0.579610 0.186 Uiso 1 1 calc R U . . .
H52C H 0.575980 0.912311 0.544056 0.186 Uiso 1 1 calc R U . . .
C53 C 0.69710(18) 0.9878(3) 0.48820(18) 0.0719(10) Uani 1 1 d . . . . .
H53A H 0.705216 0.971247 0.451586 0.108 Uiso 1 1 calc R U . . .
H53B H 0.739689 0.969151 0.522535 0.108 Uiso 1 1 calc R U . . .
H53C H 0.687815 1.061921 0.489285 0.108 Uiso 1 1 calc R U . . .
B1 B 0.82429(14) 0.73546(19) 0.38624(11) 0.0310(5) Uani 1 1 d . . . . .
B2 B 0.57689(13) 0.68261(19) 0.42176(11) 0.0310(5) Uani 1 1 d . . . . .
C37 C 0.6948(7) 0.4985(15) 0.6193(5) 0.071(3) Uani 0.556(11) 1 d D U P A 1
H37A H 0.645058 0.480937 0.613506 0.106 Uiso 0.556(11) 1 calc R U P A 1
H37B H 0.712942 0.549136 0.651371 0.106 Uiso 0.556(11) 1 calc R U P A 1
H37C H 0.724363 0.436007 0.629629 0.106 Uiso 0.556(11) 1 calc R U P A 1
C38 C 0.7797(4) 0.5606(7) 0.5732(4) 0.078(2) Uani 0.556(11) 1 d D U P A 1
H38A H 0.805552 0.495358 0.585848 0.116 Uiso 0.556(11) 1 calc R U P A 1
H38B H 0.799714 0.612822 0.604206 0.116 Uiso 0.556(11) 1 calc R U P A 1
H38C H 0.784550 0.584023 0.536366 0.116 Uiso 0.556(11) 1 calc R U P A 1
C37A C 0.7235(9) 0.503(2) 0.6247(6) 0.075(4) Uani 0.444(11) 1 d D U P A 2
H37D H 0.688000 0.454400 0.628923 0.113 Uiso 0.444(11) 1 calc R U P A 2
H37E H 0.730270 0.559991 0.652622 0.113 Uiso 0.444(11) 1 calc R U P A 2
H37F H 0.769235 0.466626 0.633062 0.113 Uiso 0.444(11) 1 calc R U P A 2
C38A C 0.7482(5) 0.6166(8) 0.5479(4) 0.067(2) Uani 0.444(11) 1 d D U P A 2
H38D H 0.787919 0.577116 0.543834 0.101 Uiso 0.444(11) 1 calc R U P A 2
H38E H 0.767202 0.667305 0.579949 0.101 Uiso 0.444(11) 1 calc R U P A 2
H38F H 0.722229 0.652557 0.510632 0.101 Uiso 0.444(11) 1 calc R U P A 2
C54 C 0.8865(5) 0.2471(9) 0.1416(5) 0.106(2) Uani 0.730(6) 1 d D U P B 1
H54A H 0.914423 0.252739 0.115767 0.158 Uiso 0.730(6) 1 calc R U P B 1
H54B H 0.848090 0.298747 0.129822 0.158 Uiso 0.730(6) 1 calc R U P B 1
H54C H 0.865627 0.177860 0.137927 0.158 Uiso 0.730(6) 1 calc R U P B 1
C55 C 0.9349(4) 0.2657(6) 0.2051(3) 0.0959(17) Uani 0.730(6) 1 d D U P B 1
H55A H 0.908654 0.248143 0.231516 0.115 Uiso 0.730(6) 1 calc R U P B 1
H55B H 0.976886 0.219184 0.215061 0.115 Uiso 0.730(6) 1 calc R U P B 1
C56 C 0.9604(4) 0.3739(6) 0.2164(4) 0.1009(19) Uani 0.730(6) 1 d D U P B 1
H56A H 0.919446 0.422536 0.205616 0.121 Uiso 0.730(6) 1 calc R U P B 1
H56B H 0.990844 0.391641 0.193419 0.121 Uiso 0.730(6) 1 calc R U P B 1
C57 C 1.0046(5) 0.3775(7) 0.2845(4) 0.118(2) Uani 0.730(6) 1 d D U P B 1
H57A H 0.975188 0.351884 0.306921 0.141 Uiso 0.730(6) 1 calc R U P B 1
H57B H 1.047734 0.333397 0.294286 0.141 Uiso 0.730(6) 1 calc R U P B 1
C58 C 1.0251(7) 0.4836(7) 0.3001(5) 0.130(3) Uani 0.730(6) 1 d D U P B 1
H58A H 1.056445 0.506845 0.279489 0.195 Uiso 0.730(6) 1 calc R U P B 1
H58B H 1.050730 0.488903 0.343098 0.195 Uiso 0.730(6) 1 calc R U P B 1
H58C H 0.982116 0.527039 0.288392 0.195 Uiso 0.730(6) 1 calc R U P B 1
C54A C 0.8675(14) 0.268(2) 0.1461(15) 0.107(4) Uani 0.270(6) 1 d D U P B 2
H54D H 0.883693 0.234724 0.116853 0.160 Uiso 0.270(6) 1 calc R U P B 2
H54E H 0.818479 0.293672 0.126471 0.160 Uiso 0.270(6) 1 calc R U P B 2
H54F H 0.868616 0.218109 0.176859 0.160 Uiso 0.270(6) 1 calc R U P B 2
C55A C 0.9163(10) 0.3571(17) 0.1741(9) 0.107(3) Uani 0.270(6) 1 d D U P B 2
H55C H 0.939930 0.379606 0.146617 0.128 Uiso 0.270(6) 1 calc R U P B 2
H55D H 0.886515 0.415369 0.178413 0.128 Uiso 0.270(6) 1 calc R U P B 2
C56A C 0.9723(12) 0.3369(19) 0.2325(10) 0.106(3) Uani 0.270(6) 1 d D U P B 2
H56C H 0.999007 0.274484 0.228931 0.127 Uiso 0.270(6) 1 calc R U P B 2
H56D H 0.948380 0.320538 0.260761 0.127 Uiso 0.270(6) 1 calc R U P B 2
C57A C 1.0281(12) 0.4252(18) 0.2602(9) 0.109(3) Uani 0.270(6) 1 d D U P B 2
H57C H 1.076980 0.403735 0.263796 0.130 Uiso 0.270(6) 1 calc R U P B 2
H57D H 1.015036 0.488971 0.236057 0.130 Uiso 0.270(6) 1 calc R U P B 2
C58A C 1.0233(17) 0.441(2) 0.3207(10) 0.112(4) Uani 0.270(6) 1 d D U P B 2
H58D H 0.974737 0.463485 0.315847 0.168 Uiso 0.270(6) 1 calc R U P B 2
H58E H 1.057859 0.493988 0.342427 0.168 Uiso 0.270(6) 1 calc R U P B 2
H58F H 1.034188 0.376018 0.342886 0.168 Uiso 0.270(6) 1 calc R U P B 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
Sn1 O1 2.2313(16) . ?
Sn1 O2 2.2406(17) . ?
Sn1 B2 2.297(2) . ?
Sn1 C1 2.600(2) . ?
O1 C1 1.276(3) . ?
O2 C1 1.271(3) . ?
N1 C2 1.395(3) . ?
N1 B1 1.417(3) . ?
N1 C6 1.442(3) . ?
N2 C3 1.396(3) . ?
N2 B1 1.433(3) . ?
N2 C18 1.439(3) . ?
N3 C4 1.399(3) . ?
N3 C30 1.432(3) . ?
N3 B2 1.443(3) . ?
N4 C5 1.393(3) . ?
N4 B2 1.427(3) . ?
N4 C42 1.433(3) . ?
C1 B1 1.577(3) . ?
C2 C3 1.344(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.344(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.394(3) . ?
C6 C11 1.398(3) . ?
C7 C8 1.396(3) . ?
C7 C15 1.518(3) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.523(4) . ?
C12 C14 1.528(5) . ?
C12 C13 1.532(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(4) . ?
C15 C17 1.535(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.397(3) . ?
C18 C23 1.404(3) . ?
C19 C20 1.397(4) . ?
C19 C27 1.522(4) . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.520(3) . ?
C24 C25 1.513(4) . ?
C24 C26 1.519(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.519(5) . ?
C27 C28 1.525(5) . ?
C27 H27 1.0000 . ?
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 C35 1.402(3) . ?
C30 C31 1.402(3) . ?
C31 C32 1.396(4) . ?
C31 C39 1.518(4) . ?
C32 C33 1.368(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.521(4) . ?
C36 C37A 1.499(11) . ?
C36 C38A 1.513(7) . ?
C36 C37 1.514(10) . ?
C36 C38 1.579(7) . ?
C36 H36 1.0000 . ?
C36 H36A 1.0000 . ?
C39 C40 1.529(5) . ?
C39 C41 1.532(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.392(4) . ?
C42 C43 1.398(3) . ?
C43 C44 1.392(4) . ?
C43 C51 1.522(4) . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.529(4) . ?
C48 C50 1.510(7) . ?
C48 C49 1.544(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.489(5) . ?
C51 C53 1.510(4) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C54 C55 1.508(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.482(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.563(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.444(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C54A C55A 1.502(15) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A C56A 1.472(14) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.568(15) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A C58A 1.514(14) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 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
O1 Sn1 O2 58.31(6) . . ?
O1 Sn1 B2 101.17(8) . . ?
O2 Sn1 B2 97.90(8) . . ?
O1 Sn1 C1 29.39(6) . . ?
O2 Sn1 C1 29.25(6) . . ?
B2 Sn1 C1 104.17(8) . . ?
C1 O1 Sn1 91.52(13) . . ?
C1 O2 Sn1 91.24(13) . . ?
C2 N1 B1 108.33(19) . . ?
C2 N1 C6 120.28(19) . . ?
B1 N1 C6 130.80(19) . . ?
C3 N2 B1 107.50(19) . . ?
C3 N2 C18 120.11(18) . . ?
B1 N2 C18 132.38(19) . . ?
C4 N3 C30 121.28(19) . . ?
C4 N3 B2 108.59(19) . . ?
C30 N3 B2 130.1(2) . . ?
C5 N4 B2 110.28(19) . . ?
C5 N4 C42 124.4(2) . . ?
B2 N4 C42 125.1(2) . . ?
O2 C1 O1 117.6(2) . . ?
O2 C1 B1 121.27(19) . . ?
O1 C1 B1 120.9(2) . . ?
O2 C1 Sn1 59.50(12) . . ?
O1 C1 Sn1 59.09(11) . . ?
B1 C1 Sn1 166.10(15) . . ?
C3 C2 N1 109.1(2) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 109.6(2) . . ?
C2 C3 H3 125.2 . . ?
N2 C3 H3 125.2 . . ?
C5 C4 N3 109.7(2) . . ?
C5 C4 H4 125.1 . . ?
N3 C4 H4 125.1 . . ?
C4 C5 N4 108.1(2) . . ?
C4 C5 H5 125.9 . . ?
N4 C5 H5 125.9 . . ?
C7 C6 C11 121.9(2) . . ?
C7 C6 N1 119.9(2) . . ?
C11 C6 N1 118.2(2) . . ?
C6 C7 C8 118.1(2) . . ?
C6 C7 C15 122.4(2) . . ?
C8 C7 C15 119.5(2) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 117.7(2) . . ?
C10 C11 C12 120.1(2) . . ?
C6 C11 C12 122.2(2) . . ?
C11 C12 C14 111.0(3) . . ?
C11 C12 C13 110.7(3) . . ?
C14 C12 C13 110.8(3) . . ?
C11 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C16 112.3(2) . . ?
C7 C15 C17 109.7(3) . . ?
C16 C15 C17 109.9(3) . . ?
C7 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 122.1(2) . . ?
C19 C18 N2 119.4(2) . . ?
C23 C18 N2 118.5(2) . . ?
C18 C19 C20 117.8(2) . . ?
C18 C19 C27 122.6(2) . . ?
C20 C19 C27 119.6(2) . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 121.1(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 117.8(2) . . ?
C22 C23 C24 121.0(2) . . ?
C18 C23 C24 121.1(2) . . ?
C25 C24 C26 111.9(2) . . ?
C25 C24 C23 109.9(2) . . ?
C26 C24 C23 113.8(2) . . ?
C25 C24 H24 106.9 . . ?
C26 C24 H24 106.9 . . ?
C23 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C19 110.4(2) . . ?
C29 C27 C28 110.4(3) . . ?
C19 C27 C28 111.6(3) . . ?
C29 C27 H27 108.1 . . ?
C19 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 121.9(2) . . ?
C35 C30 N3 118.5(2) . . ?
C31 C30 N3 119.6(2) . . ?
C32 C31 C30 117.6(2) . . ?
C32 C31 C39 119.9(2) . . ?
C30 C31 C39 122.5(2) . . ?
C33 C32 C31 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C30 117.8(2) . . ?
C34 C35 C36 120.5(2) . . ?
C30 C35 C36 121.7(2) . . ?
C37A C36 C38A 116.0(8) . . ?
C37A C36 C35 117.9(10) . . ?
C38A C36 C35 109.9(4) . . ?
C37 C36 C35 109.5(7) . . ?
C37 C36 C38 106.5(6) . . ?
C35 C36 C38 109.5(3) . . ?
C37 C36 H36 110.4 . . ?
C35 C36 H36 110.4 . . ?
C38 C36 H36 110.4 . . ?
C37A C36 H36A 103.7 . . ?
C38A C36 H36A 103.7 . . ?
C35 C36 H36A 103.7 . . ?
C31 C39 C40 110.4(3) . . ?
C31 C39 C41 112.3(2) . . ?
C40 C39 C41 109.9(3) . . ?
C31 C39 H39 108.0 . . ?
C40 C39 H39 108.0 . . ?
C41 C39 H39 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 122.3(2) . . ?
C47 C42 N4 118.7(2) . . ?
C43 C42 N4 118.9(2) . . ?
C44 C43 C42 117.6(2) . . ?
C44 C43 C51 121.6(2) . . ?
C42 C43 C51 120.8(2) . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.7(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 118.0(2) . . ?
C42 C47 C48 121.2(2) . . ?
C46 C47 C48 120.7(3) . . ?
C50 C48 C47 111.0(3) . . ?
C50 C48 C49 112.0(3) . . ?
C47 C48 C49 111.0(3) . . ?
C50 C48 H48 107.5 . . ?
C47 C48 H48 107.5 . . ?
C49 C48 H48 107.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 111.5(3) . . ?
C52 C51 C43 110.2(3) . . ?
C53 C51 C43 114.0(3) . . ?
C52 C51 H51 106.9 . . ?
C53 C51 H51 106.9 . . ?
C43 C51 H51 106.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N1 B1 N2 105.5(2) . . ?
N1 B1 C1 126.4(2) . . ?
N2 B1 C1 127.9(2) . . ?
N4 B2 N3 103.28(19) . . ?
N4 B2 Sn1 115.16(16) . . ?
N3 B2 Sn1 140.39(17) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37A H37D 109.5 . . ?
C36 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36 C38A H38D 109.5 . . ?
C36 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C36 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C54 112.9(7) . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 C57 104.4(7) . . ?
C55 C56 H56A 110.9 . . ?
C57 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
C57 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C58 C57 C56 107.6(9) . . ?
C58 C57 H57A 110.2 . . ?
C56 C57 H57A 110.2 . . ?
C58 C57 H57B 110.2 . . ?
C56 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55A C54A H54D 109.5 . . ?
C55A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C55A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C56A C55A C54A 116(2) . . ?
C56A C55A H55C 108.3 . . ?
C54A C55A H55C 108.3 . . ?
C56A C55A H55D 108.3 . . ?
C54A C55A H55D 108.3 . . ?
H55C C55A H55D 107.4 . . ?
C55A C56A C57A 117(2) . . ?
C55A C56A H56C 108.0 . . ?
C57A C56A H56C 108.0 . . ?
C55A C56A H56D 108.0 . . ?
C57A C56A H56D 108.0 . . ?
H56C C56A H56D 107.2 . . ?
C58A C57A C56A 103(2) . . ?
C58A C57A H57C 111.1 . . ?
C56A C57A H57C 111.1 . . ?
C58A C57A H57D 111.1 . . ?
C56A C57A H57D 111.1 . . ?
H57C C57A H57D 109.1 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 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
Sn1 O2 C1 O1 -11.2(2) . . . . ?
Sn1 O2 C1 B1 163.82(18) . . . . ?
Sn1 O1 C1 O2 11.3(2) . . . . ?
Sn1 O1 C1 B1 -163.79(18) . . . . ?
B1 N1 C2 C3 0.1(3) . . . . ?
C6 N1 C2 C3 172.1(2) . . . . ?
N1 C2 C3 N2 -0.3(3) . . . . ?
B1 N2 C3 C2 0.5(3) . . . . ?
C18 N2 C3 C2 -178.4(2) . . . . ?
C30 N3 C4 C5 179.7(2) . . . . ?
B2 N3 C4 C5 0.5(3) . . . . ?
N3 C4 C5 N4 -0.7(3) . . . . ?
B2 N4 C5 C4 0.6(3) . . . . ?
C42 N4 C5 C4 175.1(2) . . . . ?
C2 N1 C6 C7 91.2(3) . . . . ?
B1 N1 C6 C7 -98.8(3) . . . . ?
C2 N1 C6 C11 -87.0(3) . . . . ?
B1 N1 C6 C11 83.1(3) . . . . ?
C11 C6 C7 C8 -0.5(4) . . . . ?
N1 C6 C7 C8 -178.6(2) . . . . ?
C11 C6 C7 C15 -178.2(3) . . . . ?
N1 C6 C7 C15 3.7(4) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C15 C7 C8 C9 178.3(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C6 -0.3(5) . . . . ?
C9 C10 C11 C12 -179.8(3) . . . . ?
C7 C6 C11 C10 0.4(4) . . . . ?
N1 C6 C11 C10 178.5(2) . . . . ?
C7 C6 C11 C12 180.0(3) . . . . ?
N1 C6 C11 C12 -2.0(4) . . . . ?
C10 C11 C12 C14 -52.9(4) . . . . ?
C6 C11 C12 C14 127.6(3) . . . . ?
C10 C11 C12 C13 70.6(4) . . . . ?
C6 C11 C12 C13 -108.9(3) . . . . ?
C6 C7 C15 C16 -129.4(3) . . . . ?
C8 C7 C15 C16 53.0(4) . . . . ?
C6 C7 C15 C17 108.1(3) . . . . ?
C8 C7 C15 C17 -69.6(3) . . . . ?
C3 N2 C18 C19 100.8(3) . . . . ?
B1 N2 C18 C19 -77.7(3) . . . . ?
C3 N2 C18 C23 -76.7(3) . . . . ?
B1 N2 C18 C23 104.7(3) . . . . ?
C23 C18 C19 C20 0.2(4) . . . . ?
N2 C18 C19 C20 -177.2(2) . . . . ?
C23 C18 C19 C27 179.0(2) . . . . ?
N2 C18 C19 C27 1.6(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C27 C19 C20 C21 -178.6(3) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C18 0.5(4) . . . . ?
C21 C22 C23 C24 -176.8(2) . . . . ?
C19 C18 C23 C22 -0.6(3) . . . . ?
N2 C18 C23 C22 176.9(2) . . . . ?
C19 C18 C23 C24 176.7(2) . . . . ?
N2 C18 C23 C24 -5.9(3) . . . . ?
C22 C23 C24 C25 92.9(3) . . . . ?
C18 C23 C24 C25 -84.3(3) . . . . ?
C22 C23 C24 C26 -33.6(3) . . . . ?
C18 C23 C24 C26 149.3(2) . . . . ?
C18 C19 C27 C29 -110.5(4) . . . . ?
C20 C19 C27 C29 68.3(4) . . . . ?
C18 C19 C27 C28 126.4(3) . . . . ?
C20 C19 C27 C28 -54.8(4) . . . . ?
C4 N3 C30 C35 -69.7(3) . . . . ?
B2 N3 C30 C35 109.2(3) . . . . ?
C4 N3 C30 C31 110.1(3) . . . . ?
B2 N3 C30 C31 -71.0(3) . . . . ?
C35 C30 C31 C32 -1.7(4) . . . . ?
N3 C30 C31 C32 178.5(2) . . . . ?
C35 C30 C31 C39 178.6(2) . . . . ?
N3 C30 C31 C39 -1.2(4) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C39 C31 C32 C33 -179.3(3) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 C35 -1.7(5) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C33 C34 C35 C36 -176.6(3) . . . . ?
C31 C30 C35 C34 0.7(4) . . . . ?
N3 C30 C35 C34 -179.5(2) . . . . ?
C31 C30 C35 C36 178.3(2) . . . . ?
N3 C30 C35 C36 -1.9(4) . . . . ?
C34 C35 C36 C37A -40.1(10) . . . . ?
C30 C35 C36 C37A 142.4(9) . . . . ?
C34 C35 C36 C38A 95.9(6) . . . . ?
C30 C35 C36 C38A -81.6(6) . . . . ?
C34 C35 C36 C37 -61.0(7) . . . . ?
C30 C35 C36 C37 121.5(7) . . . . ?
C34 C35 C36 C38 55.5(5) . . . . ?
C30 C35 C36 C38 -122.1(5) . . . . ?
C32 C31 C39 C40 -71.7(3) . . . . ?
C30 C31 C39 C40 108.0(3) . . . . ?
C32 C31 C39 C41 51.4(4) . . . . ?
C30 C31 C39 C41 -128.9(3) . . . . ?
C5 N4 C42 C47 -85.7(3) . . . . ?
B2 N4 C42 C47 87.9(3) . . . . ?
C5 N4 C42 C43 97.3(3) . . . . ?
B2 N4 C42 C43 -89.1(3) . . . . ?
C47 C42 C43 C44 -0.1(4) . . . . ?
N4 C42 C43 C44 176.7(2) . . . . ?
C47 C42 C43 C51 177.4(3) . . . . ?
N4 C42 C43 C51 -5.8(4) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C51 C43 C44 C45 -177.8(3) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
C44 C45 C46 C47 -0.9(5) . . . . ?
C43 C42 C47 C46 0.1(4) . . . . ?
N4 C42 C47 C46 -176.8(3) . . . . ?
C43 C42 C47 C48 -177.2(3) . . . . ?
N4 C42 C47 C48 5.9(4) . . . . ?
C45 C46 C47 C42 0.4(5) . . . . ?
C45 C46 C47 C48 177.8(3) . . . . ?
C42 C47 C48 C50 100.6(3) . . . . ?
C46 C47 C48 C50 -76.6(4) . . . . ?
C42 C47 C48 C49 -134.1(3) . . . . ?
C46 C47 C48 C49 48.6(5) . . . . ?
C44 C43 C51 C52 88.1(4) . . . . ?
C42 C43 C51 C52 -89.4(4) . . . . ?
C44 C43 C51 C53 -38.1(4) . . . . ?
C42 C43 C51 C53 144.5(3) . . . . ?
C2 N1 B1 N2 0.2(2) . . . . ?
C6 N1 B1 N2 -170.7(2) . . . . ?
C2 N1 B1 C1 175.0(2) . . . . ?
C6 N1 B1 C1 4.1(4) . . . . ?
C3 N2 B1 N1 -0.4(2) . . . . ?
C18 N2 B1 N1 178.3(2) . . . . ?
C3 N2 B1 C1 -175.1(2) . . . . ?
C18 N2 B1 C1 3.6(4) . . . . ?
O2 C1 B1 N1 -166.9(2) . . . . ?
O1 C1 B1 N1 8.0(3) . . . . ?
Sn1 C1 B1 N1 -77.9(7) . . . . ?
O2 C1 B1 N2 6.8(4) . . . . ?
O1 C1 B1 N2 -178.3(2) . . . . ?
Sn1 C1 B1 N2 95.8(7) . . . . ?
C5 N4 B2 N3 -0.3(3) . . . . ?
C42 N4 B2 N3 -174.7(2) . . . . ?
C5 N4 B2 Sn1 169.91(17) . . . . ?
C42 N4 B2 Sn1 -4.5(3) . . . . ?
C4 N3 B2 N4 -0.1(3) . . . . ?
C30 N3 B2 N4 -179.2(2) . . . . ?
C4 N3 B2 Sn1 -166.1(2) . . . . ?
C30 N3 B2 Sn1 14.8(4) . . . . ?
C54 C55 C56 C57 176.4(7) . . . . ?
C55 C56 C57 C58 -174.2(8) . . . . ?
C54A C55A C56A C57A 175(2) . . . . ?
C55A C56A C57A C58A 126(3) . . . . ?

_refine_diff_density_max         1.566
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_4DMAP
_database_code_depnum_ccdc_archive 'CCDC 2077140'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H82 B2 N6 O4 Sn, 0.5(C6 H14)'
_chemical_formula_sum            'C64 H89 B2 N6 O4 Sn'
_chemical_formula_weight         1146.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.95610(10)
_cell_length_b                   22.1784(3)
_cell_length_c                   29.1176(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.8870(10)
_cell_angle_gamma                90
_cell_volume                     6368.65(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13371
_cell_measurement_theta_min      2.5090
_cell_measurement_theta_max      76.4440

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.564
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            30883
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         76.702
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13211
_reflns_number_gt                11243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+1.4266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13211
_refine_ls_number_parameters     782
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.52098(2) 0.70268(2) 0.28581(2) 0.02718(6) Uani 1 1 d . . . . .
O1 O 0.4783(2) 0.70644(9) 0.19177(6) 0.0370(4) Uani 1 1 d . . . . .
O2 O 0.66992(19) 0.70391(8) 0.23975(6) 0.0336(4) Uani 1 1 d . . . . .
O3 O 0.6745(2) 0.73894(8) 0.33720(6) 0.0332(4) Uani 1 1 d . . . . .
O4 O 0.7146(2) 0.64082(9) 0.34027(7) 0.0431(5) Uani 1 1 d . . . . .
N1 N 0.6793(2) 0.75728(10) 0.12277(7) 0.0303(4) Uani 1 1 d . . . . .
N2 N 0.7620(2) 0.66258(9) 0.13618(7) 0.0303(4) Uani 1 1 d . . . . .
N3 N 0.8971(2) 0.65862(9) 0.43488(7) 0.0293(4) Uani 1 1 d . . . . .
N4 N 0.8758(3) 0.75947(9) 0.42459(8) 0.0356(5) Uani 1 1 d . . . . .
N5 N 0.4786(2) 0.80255(9) 0.26967(7) 0.0299(4) Uani 1 1 d . . . . .
N6 N 0.3811(3) 0.97688(10) 0.22070(8) 0.0393(5) Uani 1 1 d . . . . .
C1 C 0.6040(3) 0.70570(10) 0.19810(8) 0.0274(5) Uani 1 1 d . . . . .
C2 C 0.7507(3) 0.73999(12) 0.08662(9) 0.0363(6) Uani 1 1 d . . . . .
H2 H 0.762788 0.764240 0.060607 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7994(3) 0.68403(13) 0.09438(9) 0.0370(6) Uani 1 1 d . . . . .
H3 H 0.850905 0.662345 0.074727 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6232(3) 0.81627(11) 0.12588(8) 0.0304(5) Uani 1 1 d . . . . .
C5 C 0.7018(3) 0.86056(12) 0.15184(9) 0.0340(5) Uani 1 1 d . . . . .
C6 C 0.6483(4) 0.91843(13) 0.15185(10) 0.0438(7) Uani 1 1 d . . . . .
H6 H 0.699832 0.949436 0.168482 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5223(4) 0.93187(14) 0.12832(11) 0.0492(8) Uani 1 1 d . . . . .
H7 H 0.489291 0.972062 0.128113 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4446(3) 0.88769(16) 0.10527(11) 0.0481(7) Uani 1 1 d . . . . .
H8 H 0.356455 0.897348 0.090232 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4924(3) 0.82836(14) 0.10336(9) 0.0384(6) Uani 1 1 d . . . . .
C10 C 0.4045(3) 0.77977(17) 0.07804(11) 0.0495(7) Uani 1 1 d . . . . .
H10 H 0.452449 0.740362 0.084093 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2670(4) 0.7749(2) 0.09584(15) 0.0693(11) Uani 1 1 d . . . . .
H11A H 0.281415 0.768649 0.129469 0.104 Uiso 1 1 calc R U . . .
H11B H 0.216180 0.740814 0.080768 0.104 Uiso 1 1 calc R U . . .
H11C H 0.215626 0.812218 0.088661 0.104 Uiso 1 1 calc R U . . .
C12 C 0.3858(5) 0.7908(2) 0.02580(14) 0.0814(15) Uani 1 1 d . . . . .
H12A H 0.333845 0.827990 0.018720 0.122 Uiso 1 1 calc R U . . .
H12B H 0.336848 0.756823 0.009847 0.122 Uiso 1 1 calc R U . . .
H12C H 0.474832 0.794775 0.015311 0.122 Uiso 1 1 calc R U . . .
C13 C 0.8395(3) 0.84551(13) 0.17863(10) 0.0440(7) Uani 1 1 d . . . . .
H13 H 0.832650 0.804201 0.191889 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8822(4) 0.8884(2) 0.21938(13) 0.0673(11) Uani 1 1 d . . . . .
H14A H 0.898328 0.928704 0.207463 0.101 Uiso 1 1 calc R U . . .
H14B H 0.965556 0.873421 0.237621 0.101 Uiso 1 1 calc R U . . .
H14C H 0.810000 0.890467 0.239062 0.101 Uiso 1 1 calc R U . . .
C15 C 0.9519(4) 0.84365(18) 0.14785(13) 0.0581(8) Uani 1 1 d . . . . .
H15A H 0.923864 0.817834 0.120925 0.087 Uiso 1 1 calc R U . . .
H15B H 1.034846 0.827396 0.165563 0.087 Uiso 1 1 calc R U . . .
H15C H 0.969273 0.884531 0.137315 0.087 Uiso 1 1 calc R U . . .
C16 C 0.7969(3) 0.60423(11) 0.15500(9) 0.0320(5) Uani 1 1 d . . . . .
C17 C 0.7037(3) 0.55739(12) 0.14616(9) 0.0346(5) Uani 1 1 d . . . . .
C18 C 0.7327(3) 0.50288(13) 0.16987(11) 0.0444(7) Uani 1 1 d . . . . .
H18 H 0.669679 0.470540 0.165430 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8524(4) 0.49587(15) 0.19966(11) 0.0510(8) Uani 1 1 d . . . . .
H19 H 0.869160 0.459426 0.216620 0.061 Uiso 1 1 calc R U . . .
C20 C 0.9470(4) 0.54113(17) 0.20489(12) 0.0533(8) Uani 1 1 d . . . . .
H20 H 1.030656 0.534750 0.224235 0.064 Uiso 1 1 calc R U . . .
C21 C 0.9229(3) 0.59631(15) 0.18239(11) 0.0439(6) Uani 1 1 d . . . . .
C22 C 1.019(2) 0.6391(13) 0.1875(13) 0.064(2) Uani 0.28(3) 1 d D U P A 1
H22 H 0.976888 0.663623 0.160367 0.077 Uiso 0.28(3) 1 calc R U P A 1
C22A C 1.0321(9) 0.6489(4) 0.1864(4) 0.0585(14) Uani 0.72(3) 1 d D U P A 2
H22A H 1.014744 0.676611 0.159088 0.070 Uiso 0.72(3) 1 calc R U P A 2
C23 C 1.155(2) 0.6312(11) 0.1696(11) 0.071(3) Uani 0.28(3) 1 d D U P A 1
H23A H 1.212176 0.666343 0.178310 0.107 Uiso 0.28(3) 1 calc R U P A 1
H23B H 1.139768 0.627276 0.135749 0.107 Uiso 0.28(3) 1 calc R U P A 1
H23C H 1.199577 0.594771 0.183247 0.107 Uiso 0.28(3) 1 calc R U P A 1
C23A C 1.1746(8) 0.6217(5) 0.1897(5) 0.076(2) Uani 0.72(3) 1 d D U P A 2
H23D H 1.240721 0.653869 0.187376 0.113 Uiso 0.72(3) 1 calc R U P A 2
H23E H 1.177565 0.592808 0.164411 0.113 Uiso 0.72(3) 1 calc R U P A 2
H23F H 1.196486 0.600953 0.219532 0.113 Uiso 0.72(3) 1 calc R U P A 2
C24 C 1.026(3) 0.6910(12) 0.2219(10) 0.062(3) Uani 0.28(3) 1 d D U P A 1
H24A H 0.934144 0.706282 0.223559 0.093 Uiso 0.28(3) 1 calc R U P A 1
H24B H 1.081731 0.723472 0.211759 0.093 Uiso 0.28(3) 1 calc R U P A 1
H24C H 1.065995 0.676803 0.252599 0.093 Uiso 0.28(3) 1 calc R U P A 1
C24A C 1.0163(13) 0.6824(6) 0.2309(4) 0.077(3) Uani 0.72(3) 1 d D U P A 2
H24D H 1.034359 0.654753 0.257290 0.116 Uiso 0.72(3) 1 calc R U P A 2
H24E H 0.923574 0.697983 0.229101 0.116 Uiso 0.72(3) 1 calc R U P A 2
H24F H 1.080629 0.716039 0.235046 0.116 Uiso 0.72(3) 1 calc R U P A 2
C25 C 0.5767(3) 0.56340(13) 0.11147(10) 0.0412(6) Uani 1 1 d . . . . .
H25 H 0.578613 0.604080 0.096762 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4476(3) 0.55963(17) 0.13421(12) 0.0522(8) Uani 1 1 d . . . . .
H26A H 0.442662 0.520050 0.148842 0.078 Uiso 1 1 calc R U . . .
H26B H 0.368413 0.565176 0.110617 0.078 Uiso 1 1 calc R U . . .
H26C H 0.448958 0.591255 0.157778 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5759(4) 0.51614(16) 0.07298(12) 0.0554(8) Uani 1 1 d . . . . .
H27A H 0.658787 0.520012 0.058547 0.083 Uiso 1 1 calc R U . . .
H27B H 0.496663 0.522512 0.049535 0.083 Uiso 1 1 calc R U . . .
H27C H 0.571714 0.475695 0.086267 0.083 Uiso 1 1 calc R U . . .
C28 C 0.7364(3) 0.69191(11) 0.35691(8) 0.0293(5) Uani 1 1 d . . . . .
C29 C 0.9699(3) 0.68799(13) 0.47293(10) 0.0415(7) Uani 1 1 d . . . . .
H29 H 1.019996 0.668690 0.498952 0.050 Uiso 1 1 calc R U . . .
C30 C 0.9575(3) 0.74791(13) 0.46678(10) 0.0469(8) Uani 1 1 d . . . . .
H30 H 0.997894 0.777698 0.487716 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8984(3) 0.59387(10) 0.43249(8) 0.0277(5) Uani 1 1 d . . . . .
C32 C 0.9938(3) 0.56558(11) 0.40848(9) 0.0323(5) Uani 1 1 d . . . . .
C33 C 1.0003(3) 0.50288(12) 0.40983(10) 0.0372(6) Uani 1 1 d . . . . .
H33 H 1.064364 0.482455 0.394093 0.045 Uiso 1 1 calc R U . . .
C34 C 0.9142(3) 0.46982(12) 0.43390(10) 0.0394(6) Uani 1 1 d . . . . .
H34 H 0.921010 0.427108 0.434967 0.047 Uiso 1 1 calc R U . . .
C35 C 0.8184(3) 0.49871(12) 0.45638(9) 0.0374(6) Uani 1 1 d . . . . .
H35 H 0.759158 0.475639 0.472405 0.045 Uiso 1 1 calc R U . . .
C36 C 0.8082(3) 0.56149(12) 0.45562(8) 0.0321(5) Uani 1 1 d . . . . .
C37 C 0.6993(3) 0.59274(13) 0.47859(9) 0.0385(6) Uani 1 1 d D U . . .
H37 H 0.724254 0.636440 0.479811 0.046 Uiso 1 1 calc R U . B 1
C38 C 0.6916(17) 0.5747(9) 0.5281(3) 0.057(3) Uani 0.48(3) 1 d D U P C 1
H38A H 0.622002 0.598796 0.540310 0.086 Uiso 0.48(3) 1 calc R U P C 1
H38B H 0.779616 0.581661 0.546889 0.086 Uiso 0.48(3) 1 calc R U P C 1
H38C H 0.668127 0.531841 0.529214 0.086 Uiso 0.48(3) 1 calc R U P C 1
C38A C 0.7303(13) 0.5852(7) 0.5309(2) 0.048(2) Uani 0.52(3) 1 d D U P C 2
H38D H 0.729362 0.542208 0.538777 0.072 Uiso 0.52(3) 1 calc R U P C 2
H38E H 0.661458 0.606338 0.545874 0.072 Uiso 0.52(3) 1 calc R U P C 2
H38F H 0.819890 0.602074 0.541871 0.072 Uiso 0.52(3) 1 calc R U P C 2
C39 C 0.5637(9) 0.5892(8) 0.4482(4) 0.061(3) Uani 0.48(3) 1 d D U P C 1
H39A H 0.534588 0.547037 0.444966 0.091 Uiso 0.48(3) 1 calc R U P C 1
H39B H 0.572071 0.605836 0.417506 0.091 Uiso 0.48(3) 1 calc R U P C 1
H39C H 0.496396 0.612514 0.462308 0.091 Uiso 0.48(3) 1 calc R U P C 1
C39A C 0.5595(7) 0.5660(7) 0.4611(5) 0.060(2) Uani 0.52(3) 1 d D U P C 2
H39D H 0.539348 0.571812 0.427460 0.090 Uiso 0.52(3) 1 calc R U P C 2
H39E H 0.490309 0.586185 0.476394 0.090 Uiso 0.52(3) 1 calc R U P C 2
H39F H 0.559730 0.522746 0.468120 0.090 Uiso 0.52(3) 1 calc R U P C 2
C40 C 1.0893(3) 0.60111(13) 0.38236(10) 0.0410(6) Uani 1 1 d D U . . .
H40 H 1.063304 0.644661 0.382400 0.049 Uiso 1 1 calc R U . D 1
C41 C 1.2361(6) 0.5945(5) 0.4064(3) 0.065(2) Uani 0.569(12) 1 d D U P E 1
H41A H 1.241784 0.607789 0.438673 0.098 Uiso 0.569(12) 1 calc R U P E 1
H41B H 1.296283 0.619279 0.390207 0.098 Uiso 0.569(12) 1 calc R U P E 1
H41C H 1.263814 0.552131 0.405533 0.098 Uiso 0.569(12) 1 calc R U P E 1
C41A C 1.2057(9) 0.6285(6) 0.4154(3) 0.065(2) Uani 0.431(12) 1 d D U P E 2
H41D H 1.169108 0.650353 0.440185 0.098 Uiso 0.431(12) 1 calc R U P E 2
H41E H 1.266092 0.596361 0.428907 0.098 Uiso 0.431(12) 1 calc R U P E 2
H41F H 1.256736 0.656513 0.398276 0.098 Uiso 0.431(12) 1 calc R U P E 2
C42 C 1.0819(9) 0.5798(4) 0.33205(19) 0.0571(18) Uani 0.569(12) 1 d D U P E 1
H42A H 1.114404 0.538083 0.331541 0.086 Uiso 0.569(12) 1 calc R U P E 1
H42B H 1.138800 0.605757 0.315497 0.086 Uiso 0.569(12) 1 calc R U P E 1
H42C H 0.987825 0.581769 0.316909 0.086 Uiso 0.569(12) 1 calc R U P E 1
C42A C 1.1428(14) 0.5670(5) 0.3436(4) 0.068(3) Uani 0.431(12) 1 d D U P E 2
H42D H 1.211970 0.538121 0.356802 0.102 Uiso 0.431(12) 1 calc R U P E 2
H42E H 1.182991 0.595542 0.323638 0.102 Uiso 0.431(12) 1 calc R U P E 2
H42F H 1.068175 0.545370 0.325189 0.102 Uiso 0.431(12) 1 calc R U P E 2
C43 C 0.8565(3) 0.81993(12) 0.40712(10) 0.0394(6) Uani 1 1 d . . . . .
C44 C 0.7505(3) 0.85437(13) 0.41982(10) 0.0434(7) Uani 1 1 d . . . . .
C45 C 0.7343(4) 0.91272(14) 0.40118(12) 0.0514(8) Uani 1 1 d . . . . .
H45 H 0.662191 0.937200 0.408743 0.062 Uiso 1 1 calc R U . . .
C46 C 0.8198(4) 0.93525(14) 0.37239(14) 0.0581(9) Uani 1 1 d . . . . .
H46 H 0.805921 0.974722 0.359979 0.070 Uiso 1 1 calc R U . . .
C47 C 0.9253(4) 0.90105(15) 0.36143(15) 0.0600(9) Uani 1 1 d . . . . .
H47 H 0.985075 0.917376 0.341871 0.072 Uiso 1 1 calc R U . . .
C48 C 0.9466(3) 0.84226(14) 0.37863(13) 0.0490(7) Uani 1 1 d . . . . .
C49 C 1.0649(4) 0.80473(17) 0.36643(17) 0.0659(11) Uani 1 1 d . . . . .
H49 H 1.085837 0.773738 0.391334 0.079 Uiso 1 1 calc R U . . .
C50 C 1.1935(5) 0.8419(3) 0.3651(3) 0.147(3) Uani 1 1 d . . . . .
H50A H 1.269110 0.814989 0.361163 0.220 Uiso 1 1 calc R U . . .
H50B H 1.214669 0.864335 0.394217 0.220 Uiso 1 1 calc R U . . .
H50C H 1.179261 0.870327 0.339114 0.220 Uiso 1 1 calc R U . . .
C51 C 1.0305(6) 0.7722(3) 0.32217(19) 0.0936(16) Uani 1 1 d . . . . .
H51A H 1.002393 0.801159 0.297290 0.140 Uiso 1 1 calc R U . . .
H51B H 0.956262 0.743922 0.324723 0.140 Uiso 1 1 calc R U . . .
H51C H 1.110141 0.749864 0.315091 0.140 Uiso 1 1 calc R U . . .
C52 C 0.6534(4) 0.82945(16) 0.45069(12) 0.0561(9) Uani 1 1 d . . . . .
H52 H 0.695932 0.792990 0.466867 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6225(6) 0.8744(2) 0.48739(12) 0.0811(15) Uani 1 1 d . . . . .
H53A H 0.707663 0.890586 0.503644 0.122 Uiso 1 1 calc R U . . .
H53B H 0.572414 0.854163 0.509655 0.122 Uiso 1 1 calc R U . . .
H53C H 0.567645 0.907527 0.472472 0.122 Uiso 1 1 calc R U . . .
C54 C 0.5221(5) 0.8104(3) 0.42202(18) 0.0919(17) Uani 1 1 d . . . . .
H54A H 0.483510 0.844589 0.403370 0.138 Uiso 1 1 calc R U . . .
H54B H 0.457931 0.797088 0.442624 0.138 Uiso 1 1 calc R U . . .
H54C H 0.539728 0.777161 0.401486 0.138 Uiso 1 1 calc R U . . .
C55 C 0.5561(3) 0.85008(12) 0.28445(9) 0.0331(5) Uani 1 1 d . . . . .
H55 H 0.635272 0.843036 0.305941 0.040 Uiso 1 1 calc R U . . .
C56 C 0.5275(3) 0.90833(12) 0.27033(9) 0.0357(6) Uani 1 1 d . . . . .
H56 H 0.585269 0.940240 0.282567 0.043 Uiso 1 1 calc R U . . .
C57 C 0.4123(3) 0.92093(11) 0.23761(8) 0.0323(5) Uani 1 1 d . . . . .
C58 C 0.3292(3) 0.87097(12) 0.22346(9) 0.0357(5) Uani 1 1 d . . . . .
H58 H 0.247975 0.876468 0.202605 0.043 Uiso 1 1 calc R U . . .
C59 C 0.3654(3) 0.81452(12) 0.23973(10) 0.0342(5) Uani 1 1 d . . . . .
H59 H 0.307613 0.781771 0.229366 0.041 Uiso 1 1 calc R U . . .
C60 C 0.4692(4) 1.02791(14) 0.23365(12) 0.0569(9) Uani 1 1 d . . . . .
H60A H 0.467478 1.037572 0.266408 0.085 Uiso 1 1 calc R U . . .
H60B H 0.437548 1.062821 0.214525 0.085 Uiso 1 1 calc R U . . .
H60C H 0.561992 1.017845 0.228769 0.085 Uiso 1 1 calc R U . . .
C61 C 0.2582(3) 0.98765(14) 0.18790(11) 0.0469(7) Uani 1 1 d . . . . .
H61A H 0.258830 0.961646 0.160721 0.070 Uiso 1 1 calc R U . . .
H61B H 0.255373 1.029985 0.178160 0.070 Uiso 1 1 calc R U . . .
H61C H 0.178216 0.978543 0.202869 0.070 Uiso 1 1 calc R U . . .
C64 C 0.9298(16) 1.0155(6) 0.5129(6) 0.130(4) Uiso 0.5 1 d D U P F -1
H64A H 0.845368 0.991966 0.504884 0.156 Uiso 0.5 1 calc R U P F -1
H64B H 0.940648 1.023521 0.546622 0.156 Uiso 0.5 1 calc R U P F -1
C66 C 1.0723(17) 0.9251(7) 0.5365(5) 0.147(4) Uiso 0.5 1 d D U P F -1
H66A H 0.988320 0.901071 0.536035 0.177 Uiso 0.5 1 calc R U P F -1
H66B H 1.098533 0.940614 0.568355 0.177 Uiso 0.5 1 calc R U P F -1
C62 C 0.7887(15) 1.1081(7) 0.4993(6) 0.130(5) Uiso 0.5 1 d D U P F -1
H62A H 0.710167 1.081049 0.495077 0.195 Uiso 0.5 1 calc R U P F -1
H62B H 0.771123 1.142871 0.478517 0.195 Uiso 0.5 1 calc R U P F -1
H62C H 0.804526 1.122079 0.531484 0.195 Uiso 0.5 1 calc R U P F -1
B1 B 0.6841(3) 0.70807(12) 0.15444(9) 0.0279(5) Uani 1 1 d . . . . .
B2 B 0.8351(3) 0.70322(12) 0.40377(9) 0.0284(5) Uani 1 1 d . . . . .
C63 C 0.9138(15) 1.0744(6) 0.4879(6) 0.140(4) Uiso 0.5 1 d D U P F -1
H63A H 0.905183 1.067201 0.454058 0.168 Uiso 0.5 1 calc R U P F -1
H63B H 0.995492 1.099432 0.496890 0.168 Uiso 0.5 1 calc R U P F -1
C65 C 1.0472(16) 0.9778(6) 0.5025(5) 0.116(3) Uiso 0.5 1 d D U P F -1
H65A H 1.129711 1.003155 0.504582 0.139 Uiso 0.5 1 calc R U P F -1
H65B H 1.028169 0.962020 0.470428 0.139 Uiso 0.5 1 calc R U P F -1
C67 C 1.1863(16) 0.8853(7) 0.5224(6) 0.137(5) Uiso 0.5 1 d D U P F -1
H67A H 1.177100 0.882620 0.488530 0.205 Uiso 0.5 1 calc R U P F -1
H67B H 1.179991 0.844843 0.535482 0.205 Uiso 0.5 1 calc R U P F -1
H67C H 1.274382 0.903063 0.534236 0.205 Uiso 0.5 1 calc R U P F -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 O2 2.1317(19) . ?
Sn1 O3 2.1433(18) . ?
Sn1 N5 2.291(2) . ?
O1 C1 1.240(3) . ?
O2 C1 1.298(3) . ?
O3 C28 1.304(3) . ?
O4 C28 1.240(3) . ?
N1 C2 1.402(3) . ?
N1 B1 1.425(3) . ?
N1 C4 1.431(3) . ?
N2 C3 1.404(3) . ?
N2 B1 1.419(3) . ?
N2 C16 1.429(3) . ?
N3 C29 1.399(3) . ?
N3 B2 1.424(3) . ?
N3 C31 1.438(3) . ?
N4 C30 1.401(3) . ?
N4 B2 1.421(3) . ?
N4 C43 1.438(3) . ?
N5 C55 1.342(3) . ?
N5 C59 1.353(3) . ?
N6 C57 1.355(3) . ?
N6 C60 1.450(4) . ?
N6 C61 1.465(4) . ?
C1 B1 1.592(4) . ?
C2 C3 1.340(4) . ?
C4 C9 1.401(4) . ?
C4 C5 1.410(4) . ?
C5 C6 1.390(4) . ?
C5 C13 1.518(4) . ?
C6 C7 1.377(5) . ?
C7 C8 1.366(5) . ?
C8 C9 1.403(4) . ?
C9 C10 1.515(4) . ?
C10 C12 1.526(5) . ?
C10 C11 1.532(5) . ?
C13 C15 1.528(5) . ?
C13 C14 1.535(5) . ?
C16 C17 1.393(4) . ?
C16 C21 1.402(4) . ?
C17 C18 1.402(4) . ?
C17 C25 1.512(4) . ?
C18 C19 1.383(5) . ?
C19 C20 1.370(5) . ?
C20 C21 1.393(5) . ?
C21 C22 1.34(2) . ?
C21 C22A 1.589(9) . ?
C22 C24 1.522(8) . ?
C22 C23 1.527(8) . ?
C22A C24A 1.521(7) . ?
C22A C23A 1.532(7) . ?
C25 C26 1.526(4) . ?
C25 C27 1.534(4) . ?
C28 B2 1.588(4) . ?
C29 C30 1.344(4) . ?
C31 C36 1.393(4) . ?
C31 C32 1.403(4) . ?
C32 C33 1.392(4) . ?
C32 C40 1.517(4) . ?
C33 C34 1.389(4) . ?
C34 C35 1.386(4) . ?
C35 C36 1.396(4) . ?
C36 C37 1.518(4) . ?
C37 C38 1.508(6) . ?
C37 C39 1.512(6) . ?
C37 C38A 1.522(6) . ?
C37 C39A 1.534(6) . ?
C40 C42A 1.515(6) . ?
C40 C41A 1.528(6) . ?
C40 C42 1.532(5) . ?
C40 C41 1.539(5) . ?
C43 C44 1.393(4) . ?
C43 C48 1.394(5) . ?
C44 C45 1.404(4) . ?
C44 C52 1.512(5) . ?
C45 C46 1.369(5) . ?
C46 C47 1.368(5) . ?
C47 C48 1.402(4) . ?
C48 C49 1.524(5) . ?
C49 C51 1.476(7) . ?
C49 C50 1.528(7) . ?
C52 C54 1.512(6) . ?
C52 C53 1.524(5) . ?
C55 C56 1.374(4) . ?
C56 C57 1.415(4) . ?
C57 C58 1.410(4) . ?
C58 C59 1.369(4) . ?
C64 C63 1.492(7) . ?
C64 C65 1.502(7) . ?
C66 C65 1.531(7) . ?
C66 C67 1.537(7) . ?
C62 C63 1.528(7) . ?

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
O2 Sn1 O3 86.76(7) . . ?
O2 Sn1 N5 89.03(7) . . ?
O3 Sn1 N5 82.77(7) . . ?
C1 O2 Sn1 106.38(16) . . ?
C28 O3 Sn1 104.83(15) . . ?
C2 N1 B1 107.5(2) . . ?
C2 N1 C4 122.7(2) . . ?
B1 N1 C4 129.6(2) . . ?
C3 N2 B1 107.9(2) . . ?
C3 N2 C16 124.0(2) . . ?
B1 N2 C16 128.0(2) . . ?
C29 N3 B2 108.2(2) . . ?
C29 N3 C31 119.8(2) . . ?
B2 N3 C31 132.0(2) . . ?
C30 N4 B2 108.1(2) . . ?
C30 N4 C43 120.9(2) . . ?
B2 N4 C43 130.7(2) . . ?
C55 N5 C59 116.3(2) . . ?
C55 N5 Sn1 127.73(18) . . ?
C59 N5 Sn1 115.82(17) . . ?
C57 N6 C60 121.3(3) . . ?
C57 N6 C61 121.0(3) . . ?
C60 N6 C61 117.6(2) . . ?
O1 C1 O2 120.7(2) . . ?
O1 C1 B1 119.2(2) . . ?
O2 C1 B1 120.2(2) . . ?
C3 C2 N1 109.6(2) . . ?
C2 C3 N2 109.1(2) . . ?
C9 C4 C5 122.0(3) . . ?
C9 C4 N1 119.5(2) . . ?
C5 C4 N1 118.6(2) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 C13 121.5(3) . . ?
C4 C5 C13 121.2(2) . . ?
C7 C6 C5 121.5(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 121.3(3) . . ?
C4 C9 C8 117.3(3) . . ?
C4 C9 C10 122.0(3) . . ?
C8 C9 C10 120.7(3) . . ?
C9 C10 C12 110.7(3) . . ?
C9 C10 C11 111.6(3) . . ?
C12 C10 C11 110.9(3) . . ?
C5 C13 C15 112.8(3) . . ?
C5 C13 C14 113.3(3) . . ?
C15 C13 C14 108.8(3) . . ?
C17 C16 C21 122.2(3) . . ?
C17 C16 N2 118.9(2) . . ?
C21 C16 N2 118.9(3) . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C25 122.2(2) . . ?
C18 C17 C25 120.1(3) . . ?
C19 C18 C17 120.5(3) . . ?
C20 C19 C18 120.5(3) . . ?
C19 C20 C21 121.3(3) . . ?
C22 C21 C20 119.8(17) . . ?
C22 C21 C16 122.8(17) . . ?
C20 C21 C16 117.4(3) . . ?
C20 C21 C22A 122.6(5) . . ?
C16 C21 C22A 120.0(5) . . ?
C21 C22 C24 125(2) . . ?
C21 C22 C23 122.1(17) . . ?
C24 C22 C23 110.4(8) . . ?
C24A C22A C23A 110.0(7) . . ?
C24A C22A C21 105.7(10) . . ?
C23A C22A C21 109.5(7) . . ?
C17 C25 C26 112.4(3) . . ?
C17 C25 C27 110.4(3) . . ?
C26 C25 C27 111.1(3) . . ?
O4 C28 O3 120.8(2) . . ?
O4 C28 B2 122.3(2) . . ?
O3 C28 B2 116.8(2) . . ?
C30 C29 N3 109.1(2) . . ?
C29 C30 N4 109.2(2) . . ?
C36 C31 C32 122.4(2) . . ?
C36 C31 N3 118.7(2) . . ?
C32 C31 N3 118.8(2) . . ?
C33 C32 C31 117.7(2) . . ?
C33 C32 C40 120.2(2) . . ?
C31 C32 C40 122.1(2) . . ?
C34 C33 C32 120.8(3) . . ?
C35 C34 C33 120.5(2) . . ?
C34 C35 C36 120.4(3) . . ?
C31 C36 C35 118.2(2) . . ?
C31 C36 C37 121.6(2) . . ?
C35 C36 C37 120.2(3) . . ?
C38 C37 C39 112.8(5) . . ?
C38 C37 C36 115.7(7) . . ?
C39 C37 C36 110.7(5) . . ?
C36 C37 C38A 109.4(5) . . ?
C36 C37 C39A 110.3(4) . . ?
C38A C37 C39A 109.9(5) . . ?
C42A C40 C32 115.0(5) . . ?
C42A C40 C41A 110.7(5) . . ?
C32 C40 C41A 111.4(4) . . ?
C32 C40 C42 111.6(4) . . ?
C32 C40 C41 110.1(3) . . ?
C42 C40 C41 108.8(4) . . ?
C44 C43 C48 122.4(3) . . ?
C44 C43 N4 119.1(3) . . ?
C48 C43 N4 118.4(3) . . ?
C43 C44 C45 117.0(3) . . ?
C43 C44 C52 121.8(3) . . ?
C45 C44 C52 121.2(3) . . ?
C46 C45 C44 121.7(3) . . ?
C47 C46 C45 120.2(3) . . ?
C46 C47 C48 121.0(4) . . ?
C43 C48 C47 117.7(3) . . ?
C43 C48 C49 121.7(3) . . ?
C47 C48 C49 120.6(3) . . ?
C51 C49 C48 112.1(4) . . ?
C51 C49 C50 109.7(5) . . ?
C48 C49 C50 112.8(4) . . ?
C44 C52 C54 110.4(3) . . ?
C44 C52 C53 112.6(3) . . ?
C54 C52 C53 109.1(4) . . ?
N5 C55 C56 123.8(2) . . ?
C55 C56 C57 120.2(2) . . ?
N6 C57 C58 121.2(3) . . ?
N6 C57 C56 123.3(3) . . ?
C58 C57 C56 115.5(2) . . ?
C59 C58 C57 120.1(2) . . ?
N5 C59 C58 124.0(3) . . ?
C63 C64 C65 115.0(7) . . ?
C65 C66 C67 109.0(7) . . ?
N2 B1 N1 105.9(2) . . ?
N2 B1 C1 129.4(2) . . ?
N1 B1 C1 124.5(2) . . ?
N4 B2 N3 105.4(2) . . ?
N4 B2 C28 127.7(2) . . ?
N3 B2 C28 126.9(2) . . ?
C64 C63 C62 111.0(7) . . ?
C64 C65 C66 110.9(7) . . ?

_refine_diff_density_max         0.907
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_borylboryloxytin
_database_code_depnum_ccdc_archive 'CCDC 2077138'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H72 B2 N4 O Sn, C6 H6'
_chemical_formula_sum            'C58 H78 B2 N4 O Sn'
_chemical_formula_weight         987.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   12.7358(2)
_cell_length_b                   12.7358(2)
_cell_length_c                   69.4576(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11266.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14964
_cell_measurement_theta_min      3.9270
_cell_measurement_theta_max      74.3430

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.902
_shelx_estimated_absorpt_T_min   0.540
_shelx_estimated_absorpt_T_max   0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            63625
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_theta_min         3.528
_diffrn_reflns_theta_max         76.302
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5886
_reflns_number_gt                5467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+27.3804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5886
_refine_ls_number_parameters     459
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.1745
_refine_ls_wR_factor_gt          0.1725
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1A Sn 0.03130(13) 0.72329(19) 0.05114(3) 0.0597(5) Uani 0.25 1 d . . P A -1
O1 O -0.0723(5) 0.7349(5) 0.07328(10) 0.0812(18) Uani 0.5 1 d . . P A -1
N1 N -0.2522(2) 0.7733(2) 0.07934(4) 0.0508(7) Uani 1 1 d . . . . .
N2 N -0.2226(2) 0.6201(2) 0.06381(4) 0.0459(6) Uani 1 1 d . . . . .
C1 C -0.2522(3) 0.8778(3) 0.08734(5) 0.0518(8) Uani 1 1 d . . . . .
C2 C -0.2427(3) 0.8915(3) 0.10703(5) 0.0566(9) Uani 1 1 d D . . . .
C3 C -0.2502(4) 0.9937(3) 0.11419(7) 0.0704(11) Uani 1 1 d . . . . .
H3 H -0.244495 1.005192 0.127660 0.084 Uiso 1 1 calc R U . . .
C4 C -0.2656(4) 1.0777(3) 0.10221(7) 0.0746(12) Uani 1 1 d . . . . .
H4 H -0.271775 1.146393 0.107418 0.090 Uiso 1 1 calc R U . . .
C5 C -0.2721(4) 1.0626(3) 0.08282(7) 0.0735(12) Uani 1 1 d . . . . .
H5 H -0.280360 1.121635 0.074592 0.088 Uiso 1 1 calc R U . . .
C6 C -0.2669(3) 0.9632(3) 0.07490(5) 0.0604(9) Uani 1 1 d D . . . .
C7 C -0.2764(4) 0.9470(4) 0.05321(6) 0.0839(13) Uani 1 1 d D U . . .
H7 H -0.255305 0.872928 0.050397 0.101 Uiso 1 1 calc R U . . .
C8 C -0.2027(6) 1.0183(7) 0.04215(9) 0.140(3) Uani 1 1 d D U . . .
H8A H -0.223320 1.091648 0.044153 0.209 Uiso 1 1 calc R U . . .
H8B H -0.206481 1.001542 0.028394 0.209 Uiso 1 1 calc R U . . .
H8C H -0.130712 1.007894 0.046738 0.209 Uiso 1 1 calc R U . . .
C9 C -0.3890(4) 0.9602(6) 0.04656(10) 0.125(2) Uani 1 1 d D U . . .
H9A H -0.435599 0.919068 0.054897 0.187 Uiso 1 1 calc R U . . .
H9B H -0.395673 0.935444 0.033258 0.187 Uiso 1 1 calc R U . . .
H9C H -0.408639 1.034474 0.047239 0.187 Uiso 1 1 calc R U . . .
C10 C -0.2104(8) 0.7979(9) 0.11954(13) 0.068(4) Uani 0.5 1 d D . P B 1
H10 H -0.240958 0.733879 0.113373 0.081 Uiso 0.5 1 calc R U P B 1
C10A C -0.2372(8) 0.8003(8) 0.12133(15) 0.064(4) Uani 0.5 1 d D . P B 2
H10A H -0.210577 0.736533 0.114496 0.077 Uiso 0.5 1 calc R U P B 2
C11 C -0.2558(9) 0.8035(9) 0.13993(12) 0.086(3) Uani 0.5 1 d D . P B 1
H11A H -0.223385 0.862011 0.146901 0.129 Uiso 0.5 1 calc R U P B 1
H11B H -0.241236 0.737633 0.146711 0.129 Uiso 0.5 1 calc R U P B 1
H11C H -0.331881 0.814458 0.139216 0.129 Uiso 0.5 1 calc R U P B 1
C11A C -0.3460(7) 0.7765(8) 0.12956(13) 0.081(3) Uani 0.5 1 d D . P B 2
H11D H -0.378255 0.841777 0.134145 0.121 Uiso 0.5 1 calc R U P B 2
H11E H -0.339339 0.727125 0.140309 0.121 Uiso 0.5 1 calc R U P B 2
H11F H -0.390153 0.745473 0.119507 0.121 Uiso 0.5 1 calc R U P B 2
C12 C -0.0922(7) 0.7805(8) 0.12064(14) 0.081(3) Uani 0.5 1 d D . P B 1
H12A H -0.077412 0.719845 0.128889 0.122 Uiso 0.5 1 calc R U P B 1
H12B H -0.058469 0.843091 0.126041 0.122 Uiso 0.5 1 calc R U P B 1
H12C H -0.064556 0.767356 0.107690 0.122 Uiso 0.5 1 calc R U P B 1
C12A C -0.1624(8) 0.8268(9) 0.13780(18) 0.102(4) Uani 0.5 1 d D . P B 2
H12D H -0.156414 0.766277 0.146443 0.154 Uiso 0.5 1 calc R U P B 2
H12E H -0.189707 0.887181 0.144982 0.154 Uiso 0.5 1 calc R U P B 2
H12F H -0.093060 0.844034 0.132563 0.154 Uiso 0.5 1 calc R U P B 2
C13 C -0.3443(3) 0.7154(3) 0.07834(6) 0.0590(9) Uani 1 1 d . . . . .
H13 H -0.410193 0.736942 0.083400 0.071 Uiso 1 1 calc R U . . .
C14 C -0.3268(3) 0.6256(3) 0.06930(5) 0.0579(9) Uani 1 1 d . . . . .
H14 H -0.378029 0.572921 0.066939 0.069 Uiso 1 1 calc R U . . .
C15 C -0.186(2) 0.5427(14) 0.05196(19) 0.061(3) Uani 0.5 1 d D U P C 1
C15A C -0.1762(16) 0.5310(11) 0.05326(17) 0.054(3) Uani 0.5 1 d D U P C 2
C16 C -0.1990(13) 0.5519(11) 0.03216(19) 0.066(2) Uani 0.5 1 d D U P C 1
C16A C -0.1797(12) 0.5278(9) 0.03329(17) 0.067(3) Uani 0.5 1 d D U P C 2
C17 C -0.1549(12) 0.4777(9) 0.02002(14) 0.082(3) Uani 0.5 1 d D U P C 1
H17 H -0.166034 0.482135 0.006516 0.098 Uiso 0.5 1 calc R U P C 1
C17A C -0.1357(11) 0.4423(9) 0.02370(13) 0.080(3) Uani 0.5 1 d D U P C 2
H17A H -0.131967 0.441954 0.010041 0.096 Uiso 0.5 1 calc R U P C 2
C18 C -0.0944(11) 0.3971(9) 0.02756(13) 0.085(3) Uani 0.5 1 d D U P C 1
H18 H -0.061256 0.348404 0.019160 0.102 Uiso 0.5 1 calc R U P C 1
C18A C -0.0973(11) 0.3580(8) 0.03410(15) 0.090(3) Uani 0.5 1 d D U P C 2
H18A H -0.071274 0.298000 0.027511 0.107 Uiso 0.5 1 calc R U P C 2
C19 C -0.0820(11) 0.3872(9) 0.04731(13) 0.078(3) Uani 0.5 1 d D U P C 1
H19 H -0.041041 0.331438 0.052435 0.094 Uiso 0.5 1 calc R U P C 1
C19A C -0.0966(10) 0.3602(9) 0.05402(14) 0.080(3) Uani 0.5 1 d D U P C 2
H19A H -0.071497 0.301455 0.061070 0.097 Uiso 0.5 1 calc R U P C 2
C20 C -0.1297(18) 0.4589(13) 0.05961(13) 0.066(3) Uani 0.5 1 d D U P C 1
C20A C -0.1326(15) 0.4488(11) 0.06368(14) 0.059(2) Uani 0.5 1 d D U P C 2
C21 C -0.121(2) 0.446(2) 0.0814(3) 0.064(3) Uani 0.5 1 d . U P C 1
H21 H -0.169292 0.497345 0.087746 0.076 Uiso 0.5 1 calc R U P C 1
C21A C -0.127(2) 0.449(2) 0.0856(3) 0.059(3) Uani 0.5 1 d . U P C 2
H21A H -0.182119 0.499868 0.090006 0.071 Uiso 0.5 1 calc R U P C 2
C22 C -0.149(2) 0.338(2) 0.0881(2) 0.077(4) Uani 0.5 1 d . U P C 1
H22A H -0.098117 0.287576 0.082993 0.116 Uiso 0.5 1 calc R U P C 1
H22B H -0.219503 0.319994 0.083359 0.116 Uiso 0.5 1 calc R U P C 1
H22C H -0.148565 0.335780 0.102155 0.116 Uiso 0.5 1 calc R U P C 1
C22A C -0.156(2) 0.341(2) 0.0951(2) 0.084(4) Uani 0.5 1 d . U P C 2
H22D H -0.163871 0.350645 0.109026 0.126 Uiso 0.5 1 calc R U P C 2
H22E H -0.099446 0.290671 0.092583 0.126 Uiso 0.5 1 calc R U P C 2
H22F H -0.221550 0.315476 0.089599 0.126 Uiso 0.5 1 calc R U P C 2
C23 C -0.0064(17) 0.4661(16) 0.0889(3) 0.082(4) Uani 0.5 1 d . U P C 1
H23A H -0.006083 0.465932 0.102986 0.123 Uiso 0.5 1 calc R U P C 1
H23B H 0.018227 0.534327 0.084178 0.123 Uiso 0.5 1 calc R U P C 1
H23C H 0.040144 0.410597 0.084116 0.123 Uiso 0.5 1 calc R U P C 1
C23A C -0.0265(16) 0.4933(16) 0.0924(3) 0.075(4) Uani 0.5 1 d . U P C 2
H23D H -0.025437 0.493834 0.106501 0.112 Uiso 0.5 1 calc R U P C 2
H23E H -0.018782 0.565203 0.087577 0.112 Uiso 0.5 1 calc R U P C 2
H23F H 0.031509 0.450050 0.087596 0.112 Uiso 0.5 1 calc R U P C 2
C24 C -0.2635(12) 0.6393(13) 0.0228(2) 0.072(3) Uani 0.5 1 d . U P C 1
H24 H -0.276372 0.692759 0.033033 0.087 Uiso 0.5 1 calc R U P C 1
C24A C -0.2319(12) 0.6152(14) 0.0226(3) 0.078(3) Uani 0.5 1 d . U P C 2
H24A H -0.249346 0.673022 0.031765 0.094 Uiso 0.5 1 calc R U P C 2
C25 C -0.3616(18) 0.6072(15) 0.0165(3) 0.096(5) Uani 0.5 1 d . U P C 1
H25A H -0.398411 0.666782 0.010627 0.144 Uiso 0.5 1 calc R U P C 1
H25B H -0.353443 0.551229 0.006893 0.144 Uiso 0.5 1 calc R U P C 1
H25C H -0.402296 0.580810 0.027416 0.144 Uiso 0.5 1 calc R U P C 1
C25A C -0.3436(18) 0.5690(14) 0.0128(3) 0.091(4) Uani 0.5 1 d . U P C 2
H25D H -0.378751 0.625444 0.005684 0.136 Uiso 0.5 1 calc R U P C 2
H25E H -0.327012 0.511326 0.003949 0.136 Uiso 0.5 1 calc R U P C 2
H25F H -0.389939 0.543361 0.023008 0.136 Uiso 0.5 1 calc R U P C 2
C26 C -0.2037(12) 0.6963(13) 0.0067(3) 0.082(4) Uani 0.5 1 d . U P C 1
H26A H -0.134669 0.718191 0.011470 0.123 Uiso 0.5 1 calc R U P C 1
H26B H -0.194531 0.648812 -0.004296 0.123 Uiso 0.5 1 calc R U P C 1
H26C H -0.243535 0.758220 0.002608 0.123 Uiso 0.5 1 calc R U P C 1
C26A C -0.1626(14) 0.6599(15) 0.0060(3) 0.102(5) Uani 0.5 1 d . U P C 2
H26D H -0.200319 0.716738 -0.000510 0.154 Uiso 0.5 1 calc R U P C 2
H26E H -0.096857 0.687251 0.011396 0.154 Uiso 0.5 1 calc R U P C 2
H26F H -0.146854 0.603992 -0.003225 0.154 Uiso 0.5 1 calc R U P C 2
C27 C -0.5463(3) 1.2212(4) 0.03010(8) 0.0967(17) Uani 1 1 d D . . . .
H27 H -0.578141 1.201770 0.018253 0.116 Uiso 1 1 calc R U . . .
C28 C -0.5921(4) 1.1923(4) 0.04729(8) 0.104(2) Uani 1 1 d D . . . .
H28 H -0.655539 1.152962 0.047280 0.125 Uiso 1 1 calc R U . . .
C29 C -0.5459(3) 1.2204(4) 0.06457(9) 0.114(2) Uani 1 1 d D . . . .
H29 H -0.576802 1.199417 0.076403 0.137 Uiso 1 1 calc R U . . .
B1 B -0.1708(3) 0.7147(3) 0.06993(7) 0.0561(10) Uani 1 1 d . . . . .
Sn1 Sn 0.000000 0.750000 0.05499(4) 0.0712(5) Uani 0.5 2 d S T 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
Sn1A O1 2.032(6) . ?
O1 B1 1.302(8) . ?
N1 C13 1.388(5) . ?
N1 B1 1.436(5) . ?
N1 C1 1.443(5) . ?
N2 C15 1.368(10) . ?
N2 C14 1.383(5) . ?
N2 B1 1.437(5) . ?
N2 C15A 1.475(9) . ?
C1 C2 1.384(5) . ?
C1 C6 1.401(5) . ?
C2 C3 1.397(5) . ?
C2 C10A 1.529(7) . ?
C2 C10 1.531(7) . ?
C3 C4 1.369(6) . ?
C4 C5 1.363(7) . ?
C5 C6 1.383(6) . ?
C6 C7 1.525(5) . ?
C7 C9 1.516(6) . ?
C7 C8 1.516(6) . ?
C10 C12 1.524(7) . ?
C10 C11 1.531(7) . ?
C10A C12A 1.527(8) . ?
C10A C11A 1.529(8) . ?
C13 C14 1.324(6) . ?
C15 C20 1.388(6) . ?
C15 C16 1.391(6) . ?
C15A C16A 1.388(6) . ?
C15A C20A 1.389(6) . ?
C16 C17 1.385(6) . ?
C16 C24 1.530(14) . ?
C16A C17A 1.395(6) . ?
C16A C24A 1.495(19) . ?
C17 C18 1.387(6) . ?
C17A C18A 1.383(6) . ?
C18 C19 1.387(6) . ?
C18A C19A 1.384(6) . ?
C19 C20 1.390(6) . ?
C19A C20A 1.390(6) . ?
C20 C21 1.529(19) . ?
C20A C21A 1.527(18) . ?
C21 C22 1.49(3) . ?
C21 C23 1.57(4) . ?
C21A C23A 1.47(3) . ?
C21A C22A 1.57(3) . ?
C24 C25 1.39(3) . ?
C24 C26 1.53(2) . ?
C24A C26A 1.56(2) . ?
C24A C25A 1.68(3) . ?
C27 C28 1.379(4) . ?
C27 C27 1.389(5) 3_475 ?
C28 C29 1.384(4) . ?
C29 C29 1.391(5) 3_475 ?
B1 Sn1 2.451(5) . ?

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
B1 O1 Sn1A 118.4(5) . . ?
C13 N1 B1 108.1(3) . . ?
C13 N1 C1 120.7(3) . . ?
B1 N1 C1 130.9(3) . . ?
C15 N2 C14 122.2(12) . . ?
C15 N2 B1 128.6(12) . . ?
C14 N2 B1 108.5(3) . . ?
C14 N2 C15A 124.1(9) . . ?
B1 N2 C15A 127.5(9) . . ?
C2 C1 C6 121.6(3) . . ?
C2 C1 N1 119.8(3) . . ?
C6 C1 N1 118.6(3) . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 C10A 123.4(6) . . ?
C3 C2 C10A 118.7(6) . . ?
C1 C2 C10 119.1(5) . . ?
C3 C2 C10 122.8(6) . . ?
C4 C3 C2 121.5(4) . . ?
C5 C4 C3 119.9(4) . . ?
C4 C5 C6 121.3(4) . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C7 120.9(4) . . ?
C1 C6 C7 121.0(4) . . ?
C9 C7 C8 111.4(4) . . ?
C9 C7 C6 111.2(4) . . ?
C8 C7 C6 111.7(4) . . ?
C12 C10 C2 114.0(8) . . ?
C12 C10 C11 109.5(6) . . ?
C2 C10 C11 112.8(8) . . ?
C12A C10A C2 110.3(8) . . ?
C12A C10A C11A 109.2(7) . . ?
C2 C10A C11A 110.6(7) . . ?
C14 C13 N1 109.9(3) . . ?
C13 C14 N2 109.6(3) . . ?
N2 C15 C20 120.1(10) . . ?
N2 C15 C16 119.4(9) . . ?
C20 C15 C16 120.4(5) . . ?
C16A C15A C20A 120.8(5) . . ?
C16A C15A N2 120.4(9) . . ?
C20A C15A N2 118.8(8) . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 C24 117.0(9) . . ?
C15 C16 C24 123.3(9) . . ?
C15A C16A C17A 119.1(5) . . ?
C15A C16A C24A 119.4(9) . . ?
C17A C16A C24A 121.5(9) . . ?
C16 C17 C18 120.0(5) . . ?
C18A C17A C16A 119.9(5) . . ?
C19 C18 C17 120.3(5) . . ?
C17A C18A C19A 120.5(5) . . ?
C18 C19 C20 119.9(5) . . ?
C18A C19A C20A 119.8(5) . . ?
C15 C20 C19 119.6(5) . . ?
C15 C20 C21 120.0(12) . . ?
C19 C20 C21 120.4(12) . . ?
C15A C20A C19A 119.4(5) . . ?
C15A C20A C21A 122.4(12) . . ?
C19A C20A C21A 118.1(12) . . ?
C22 C21 C20 112.8(17) . . ?
C22 C21 C23 105.8(19) . . ?
C20 C21 C23 112.1(18) . . ?
C23A C21A C20A 111.2(17) . . ?
C23A C21A C22A 114(2) . . ?
C20A C21A C22A 113.7(16) . . ?
C25 C24 C16 113.8(14) . . ?
C25 C24 C26 111.0(13) . . ?
C16 C24 C26 112.8(12) . . ?
C16A C24A C26A 112.8(12) . . ?
C16A C24A C25A 108.5(13) . . ?
C26A C24A C25A 108.0(13) . . ?
C28 C27 C27 120.0(3) . 3_475 ?
C27 C28 C29 120.1(5) . . ?
C28 C29 C29 119.9(3) . 3_475 ?
O1 B1 N1 120.8(4) . . ?
O1 B1 N2 131.4(5) . . ?
N1 B1 N2 103.8(3) . . ?
N1 B1 Sn1 137.6(3) . . ?
N2 B1 Sn1 115.8(3) . . ?
B1 Sn1 B1 129.9(2) . 3_565 ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_222apmaf19
_database_code_depnum_ccdc_archive 'CCDC 2077136'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C108 H144 B4 N8 O9 Sn3'
_chemical_formula_sum            'C108 H144 B4 N8 O9 Sn3'
_chemical_formula_weight         2097.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.3697(3)
_cell_length_b                   14.8194(3)
_cell_length_c                   28.2627(6)
_cell_angle_alpha                77.969(2)
_cell_angle_beta                 78.949(2)
_cell_angle_gamma                67.294(2)
_cell_volume                     5388.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27253
_cell_measurement_theta_min      1.5990
_cell_measurement_theta_max      76.5750

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             2180
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    5.934
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.588
_exptl_absorpt_correction_T_min  0.77820
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            52591
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.610
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21962
_reflns_number_gt                19556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+0.5997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21962
_refine_ls_number_parameters     1242
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.82680(2) 0.26284(2) 0.74746(2) 0.02002(4) Uani 1 1 d . . . . .
Sn2 Sn 0.60066(2) 0.41708(2) 0.68592(2) 0.02032(4) Uani 1 1 d . . . . .
Sn3 Sn 0.59832(2) 0.41952(2) 0.80973(2) 0.02034(4) Uani 1 1 d . . . . .
O1 O 0.67420(11) 0.35232(10) 0.74817(5) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.75368(15) 0.27382(12) 0.84074(6) 0.0320(4) Uani 1 1 d . . . . .
O3 O 0.79976(13) 0.14590(11) 0.80167(6) 0.0261(3) Uani 1 1 d . . . . .
O4 O 0.81813(13) 0.18929(11) 0.68964(6) 0.0258(3) Uani 1 1 d . . . . .
O5 O 0.74866(14) 0.33238(12) 0.64241(6) 0.0291(4) Uani 1 1 d . . . . .
O6 O 0.67263(14) 0.53113(11) 0.66679(6) 0.0264(3) Uani 1 1 d . . . . .
O7 O 0.56106(13) 0.55958(11) 0.73196(6) 0.0261(3) Uani 1 1 d . . . . .
O8 O 0.45790(13) 0.43340(12) 0.77981(6) 0.0259(3) Uani 1 1 d . . . . .
O9 O 0.50998(13) 0.30744(12) 0.83723(6) 0.0271(3) Uani 1 1 d . . . . .
N1 N 0.76187(15) 0.14300(13) 0.93922(6) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.81748(15) 0.00647(13) 0.90168(6) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.98626(15) 0.14864(15) 0.59968(7) 0.0254(4) Uani 1 1 d . . . . .
N4 N 0.85554(14) 0.20795(13) 0.55387(6) 0.0207(3) Uani 1 1 d . . . . .
N5 N 0.65548(15) 0.75724(13) 0.66369(7) 0.0225(4) Uani 1 1 d . . . . .
N6 N 0.64847(15) 0.71332(13) 0.74582(7) 0.0212(4) Uani 1 1 d . . . . .
N7 N 0.30464(15) 0.34711(14) 0.76347(7) 0.0248(4) Uani 1 1 d . . . . .
N8 N 0.26565(15) 0.33121(15) 0.84600(7) 0.0250(4) Uani 1 1 d . . . . .
C1 C 0.77684(17) 0.18223(16) 0.84177(8) 0.0225(4) Uani 1 1 d . . . . .
C2 C 0.80715(17) 0.24293(16) 0.64788(8) 0.0210(4) Uani 1 1 d . . . . .
C3 C 0.62448(17) 0.58501(15) 0.69999(8) 0.0204(4) Uani 1 1 d . . . . .
C4 C 0.44377(17) 0.36003(16) 0.80912(8) 0.0215(4) Uani 1 1 d . . . . .
C5 C 0.78161(19) 0.05786(16) 0.97420(8) 0.0261(5) Uani 1 1 d . . . . .
H5 H 0.773503 0.057094 1.008422 0.031 Uiso 1 1 calc R U . . .
C6 C 0.81391(18) -0.02289(16) 0.95188(8) 0.0246(4) Uani 1 1 d . . . . .
H6 H 0.831429 -0.089265 0.967888 0.030 Uiso 1 1 calc R U . . .
C7 C 0.74649(18) 0.23520(15) 0.95463(7) 0.0205(4) Uani 1 1 d . . . . .
C8 C 0.64885(18) 0.29358(16) 0.97301(8) 0.0234(4) Uani 1 1 d . . . . .
C9 C 0.6394(2) 0.37456(17) 0.99420(9) 0.0292(5) Uani 1 1 d . . . . .
H9 H 0.574260 0.414277 1.007843 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7234(2) 0.39793(17) 0.99566(10) 0.0329(5) Uani 1 1 d . . . . .
H10 H 0.715756 0.452055 1.011000 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8178(2) 0.34246(18) 0.97480(10) 0.0317(5) Uani 1 1 d . . . . .
H11 H 0.874474 0.360680 0.974537 0.038 Uiso 1 1 calc R U . . .
C12 C 0.83150(19) 0.25981(16) 0.95402(8) 0.0257(4) Uani 1 1 d . . . . .
C13 C 0.9359(2) 0.20105(19) 0.93052(10) 0.0335(5) Uani 1 1 d . . . . .
H13 H 0.929142 0.146080 0.917770 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9711(3) 0.2650(3) 0.88718(16) 0.0675(11) Uani 1 1 d . . . . .
H14A H 1.035736 0.224668 0.870606 0.101 Uiso 1 1 calc R U . . .
H14B H 0.980456 0.318813 0.898485 0.101 Uiso 1 1 calc R U . . .
H14C H 0.919923 0.292928 0.864452 0.101 Uiso 1 1 calc R U . . .
C15 C 1.0126(3) 0.1547(4) 0.96609(17) 0.0856(16) Uani 1 1 d . . . . .
H15A H 1.076718 0.112728 0.949902 0.128 Uiso 1 1 calc R U . . .
H15B H 0.987156 0.114478 0.993610 0.128 Uiso 1 1 calc R U . . .
H15C H 1.023959 0.206740 0.977993 0.128 Uiso 1 1 calc R U . . .
C16 C 0.55624(18) 0.27058(17) 0.97015(9) 0.0266(5) Uani 1 1 d . . . . .
H16 H 0.574507 0.227856 0.944179 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5260(2) 0.2128(2) 1.01818(11) 0.0400(6) Uani 1 1 d . . . . .
H17A H 0.466016 0.198983 1.015377 0.060 Uiso 1 1 calc R U . . .
H17B H 0.510308 0.252015 1.044567 0.060 Uiso 1 1 calc R U . . .
H17C H 0.582392 0.150277 1.025352 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4662(2) 0.36427(19) 0.95604(10) 0.0355(5) Uani 1 1 d . . . . .
H18A H 0.488170 0.403427 0.926804 0.053 Uiso 1 1 calc R U . . .
H18B H 0.440944 0.403456 0.982893 0.053 Uiso 1 1 calc R U . . .
H18C H 0.411870 0.345947 0.949380 0.053 Uiso 1 1 calc R U . . .
C19 C 0.86744(19) -0.06650(15) 0.86931(8) 0.0253(5) Uani 1 1 d . . . . .
C20 C 0.9733(2) -0.09625(17) 0.85773(9) 0.0315(5) Uani 1 1 d . . . . .
C21 C 1.0197(2) -0.16580(19) 0.82539(10) 0.0408(7) Uani 1 1 d . . . . .
H21 H 1.091164 -0.186686 0.816195 0.049 Uiso 1 1 calc R U . . .
C22 C 0.9637(3) -0.20421(19) 0.80679(10) 0.0429(7) Uani 1 1 d . . . . .
H22 H 0.996543 -0.250812 0.784757 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8604(3) -0.17560(19) 0.81988(10) 0.0401(7) Uani 1 1 d . . . . .
H23 H 0.822926 -0.203422 0.806954 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8092(2) -0.10635(16) 0.85184(9) 0.0298(5) Uani 1 1 d . . . . .
C25 C 0.6951(2) -0.07504(18) 0.86580(10) 0.0319(5) Uani 1 1 d . . . . .
H25 H 0.677139 -0.042091 0.895495 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6579(3) -0.1619(2) 0.87790(10) 0.0398(6) Uani 1 1 d . . . . .
H26A H 0.670968 -0.193069 0.848753 0.060 Uiso 1 1 calc R U . . .
H26B H 0.584719 -0.137759 0.888922 0.060 Uiso 1 1 calc R U . . .
H26C H 0.694013 -0.210375 0.903795 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6412(3) 0.0008(2) 0.82490(12) 0.0457(7) Uani 1 1 d . . . . .
H27A H 0.659496 0.059531 0.820300 0.069 Uiso 1 1 calc R U . . .
H27B H 0.567446 0.019632 0.833529 0.069 Uiso 1 1 calc R U . . .
H27C H 0.661866 -0.028042 0.794622 0.069 Uiso 1 1 calc R U . . .
C28 C 1.0369(2) -0.0569(2) 0.87879(11) 0.0384(6) Uani 1 1 d . . . . .
H28 H 0.991914 -0.018244 0.904958 0.046 Uiso 1 1 calc R U . . .
C29 C 1.0738(3) 0.0142(3) 0.83957(16) 0.0676(11) Uani 1 1 d . . . . .
H29A H 1.118268 -0.021647 0.813357 0.101 Uiso 1 1 calc R U . . .
H29B H 1.111640 0.042164 0.853960 0.101 Uiso 1 1 calc R U . . .
H29C H 1.015226 0.067747 0.826289 0.101 Uiso 1 1 calc R U . . .
C30 C 1.1253(3) -0.1390(3) 0.90192(15) 0.0603(10) Uani 1 1 d . . . . .
H30A H 1.173262 -0.175343 0.876666 0.090 Uiso 1 1 calc R U . . .
H30B H 1.099614 -0.184321 0.926206 0.090 Uiso 1 1 calc R U . . .
H30C H 1.159855 -0.110144 0.917802 0.090 Uiso 1 1 calc R U . . .
C31 C 1.02381(18) 0.12839(19) 0.55196(8) 0.0298(5) Uani 1 1 d . . . . .
H31 H 1.093138 0.095413 0.540510 0.036 Uiso 1 1 calc R U . . .
C32 C 0.94644(19) 0.16289(17) 0.52499(8) 0.0270(5) Uani 1 1 d . . . . .
H32 H 0.952399 0.157593 0.491527 0.032 Uiso 1 1 calc R U . . .
C33 C 1.05012(18) 0.10586(19) 0.63807(8) 0.0291(5) Uani 1 1 d . . . . .
C34 C 1.0731(2) 0.0048(2) 0.65569(10) 0.0368(6) Uani 1 1 d . . . . .
C35 C 1.1389(2) -0.0383(2) 0.69142(11) 0.0458(7) Uani 1 1 d . . . . .
H35 H 1.156847 -0.106819 0.703611 0.055 Uiso 1 1 calc R U . . .
C36 C 1.1781(2) 0.0180(3) 0.70915(11) 0.0502(8) Uani 1 1 d . . . . .
H36 H 1.222912 -0.012160 0.733365 0.060 Uiso 1 1 calc R U . . .
C37 C 1.1525(2) 0.1176(2) 0.69198(10) 0.0413(7) Uani 1 1 d . . . . .
H37 H 1.179051 0.155415 0.705108 0.050 Uiso 1 1 calc R U . . .
C38 C 1.08879(19) 0.1639(2) 0.65585(9) 0.0325(5) Uani 1 1 d . . . . .
C39 C 1.0627(2) 0.2732(2) 0.63603(10) 0.0368(6) Uani 1 1 d . . . . .
H39 H 0.989058 0.301678 0.631504 0.044 Uiso 1 1 calc R U . . .
C40 C 1.1229(4) 0.2870(3) 0.58658(12) 0.0630(11) Uani 1 1 d . . . . .
H40A H 1.110325 0.251416 0.564346 0.095 Uiso 1 1 calc R U . . .
H40B H 1.195527 0.260979 0.589985 0.095 Uiso 1 1 calc R U . . .
H40C H 1.101629 0.357590 0.573415 0.095 Uiso 1 1 calc R U . . .
C41 C 1.0790(3) 0.3314(3) 0.67058(12) 0.0485(7) Uani 1 1 d . . . . .
H41A H 1.151982 0.311876 0.671866 0.073 Uiso 1 1 calc R U . . .
H41B H 1.045278 0.317080 0.703294 0.073 Uiso 1 1 calc R U . . .
H41C H 1.050221 0.402325 0.658691 0.073 Uiso 1 1 calc R U . . .
C42 C 1.0273(3) -0.0572(2) 0.63836(11) 0.0441(7) Uani 1 1 d . . . . .
H42 H 0.978627 -0.012563 0.615004 0.053 Uiso 1 1 calc R U . . .
C43 C 1.1086(3) -0.1386(3) 0.61124(14) 0.0639(10) Uani 1 1 d . . . . .
H43A H 1.076146 -0.176621 0.600303 0.096 Uiso 1 1 calc R U . . .
H43B H 1.158128 -0.182769 0.633181 0.096 Uiso 1 1 calc R U . . .
H43C H 1.143290 -0.108336 0.582925 0.096 Uiso 1 1 calc R U . . .
C44 C 0.9672(4) -0.1026(3) 0.68106(14) 0.0688(11) Uani 1 1 d . . . . .
H44A H 0.934254 -0.138179 0.668593 0.103 Uiso 1 1 calc R U . . .
H44B H 0.915307 -0.049818 0.697829 0.103 Uiso 1 1 calc R U . . .
H44C H 1.013635 -0.148612 0.703965 0.103 Uiso 1 1 calc R U . . .
C45 C 0.75999(17) 0.24206(16) 0.53478(8) 0.0232(4) Uani 1 1 d . . . . .
C46 C 0.7196(2) 0.17189(19) 0.53099(10) 0.0321(5) Uani 1 1 d . . . . .
C47 C 0.6301(2) 0.2051(2) 0.50979(14) 0.0480(8) Uani 1 1 d . . . . .
H47 H 0.600627 0.159142 0.507204 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5838(2) 0.3036(3) 0.49257(14) 0.0533(9) Uani 1 1 d . . . . .
H48 H 0.523953 0.324821 0.477315 0.064 Uiso 1 1 calc R U . . .
C49 C 0.6235(2) 0.3719(2) 0.49721(11) 0.0411(6) Uani 1 1 d . . . . .
H49 H 0.589679 0.439795 0.485610 0.049 Uiso 1 1 calc R U . . .
C50 C 0.71216(19) 0.34340(18) 0.51859(8) 0.0274(5) Uani 1 1 d . . . . .
C51 C 0.7564(2) 0.41820(18) 0.52344(10) 0.0337(5) Uani 1 1 d . . . . .
H51 H 0.799206 0.389613 0.550806 0.040 Uiso 1 1 calc R U . . .
C52 C 0.8252(3) 0.4369(3) 0.47704(13) 0.0570(9) Uani 1 1 d . . . . .
H52A H 0.880467 0.374672 0.470891 0.085 Uiso 1 1 calc R U . . .
H52B H 0.853819 0.484740 0.481065 0.085 Uiso 1 1 calc R U . . .
H52C H 0.785415 0.463390 0.449423 0.085 Uiso 1 1 calc R U . . .
C53 C 0.6737(3) 0.5153(2) 0.53580(14) 0.0512(8) Uani 1 1 d . . . . .
H53A H 0.704941 0.556863 0.544531 0.077 Uiso 1 1 calc R U . . .
H53B H 0.625862 0.501276 0.563353 0.077 Uiso 1 1 calc R U . . .
H53C H 0.637409 0.549979 0.507454 0.077 Uiso 1 1 calc R U . . .
C54 C 0.7697(2) 0.0626(2) 0.55054(11) 0.0383(6) Uani 1 1 d . . . . .
H54 H 0.845026 0.045000 0.543198 0.046 Uiso 1 1 calc R U . . .
C55 C 0.7411(3) -0.0061(2) 0.52714(15) 0.0568(9) Uani 1 1 d . . . . .
H55A H 0.749293 0.011642 0.491599 0.085 Uiso 1 1 calc R U . . .
H55B H 0.670146 0.000964 0.538695 0.085 Uiso 1 1 calc R U . . .
H55C H 0.785414 -0.074761 0.536171 0.085 Uiso 1 1 calc R U . . .
C56 C 0.7440(3) 0.0437(2) 0.60576(13) 0.0497(8) Uani 1 1 d . . . . .
H56A H 0.671393 0.054790 0.613868 0.075 Uiso 1 1 calc R U . . .
H56B H 0.760353 0.088861 0.620738 0.075 Uiso 1 1 calc R U . . .
H56C H 0.783833 -0.024831 0.618145 0.075 Uiso 1 1 calc R U . . .
C57 C 0.6668(2) 0.83024(16) 0.68433(9) 0.0276(5) Uani 1 1 d . . . . .
H57 H 0.675793 0.888952 0.666754 0.033 Uiso 1 1 calc R U . . .
C58 C 0.6629(2) 0.80375(16) 0.73288(9) 0.0271(5) Uani 1 1 d . . . . .
H58 H 0.669009 0.840793 0.755028 0.032 Uiso 1 1 calc R U . . .
C59 C 0.65553(18) 0.76842(16) 0.61192(8) 0.0231(4) Uani 1 1 d . . . . .
C60 C 0.7451(2) 0.71891(17) 0.58336(9) 0.0280(5) Uani 1 1 d . . . . .
C61 C 0.7441(2) 0.73463(19) 0.53314(9) 0.0349(6) Uani 1 1 d . . . . .
H61 H 0.803687 0.701759 0.512975 0.042 Uiso 1 1 calc R U . . .
C62 C 0.6583(2) 0.7969(2) 0.51205(9) 0.0369(6) Uani 1 1 d . . . . .
H62 H 0.659556 0.806986 0.477651 0.044 Uiso 1 1 calc R U . . .
C63 C 0.5705(2) 0.8446(2) 0.54077(9) 0.0341(5) Uani 1 1 d . . . . .
H63 H 0.511931 0.887407 0.525818 0.041 Uiso 1 1 calc R U . . .
C64 C 0.5665(2) 0.83114(17) 0.59131(9) 0.0272(5) Uani 1 1 d . . . . .
C65 C 0.4685(2) 0.8782(2) 0.62322(10) 0.0346(5) Uani 1 1 d . . . . .
H65 H 0.486959 0.887124 0.653848 0.041 Uiso 1 1 calc R U . . .
C66 C 0.4094(3) 0.8081(3) 0.63727(15) 0.0572(9) Uani 1 1 d . . . . .
H66A H 0.389981 0.798278 0.607866 0.086 Uiso 1 1 calc R U . . .
H66B H 0.348131 0.836764 0.659485 0.086 Uiso 1 1 calc R U . . .
H66C H 0.452215 0.744294 0.653475 0.086 Uiso 1 1 calc R U . . .
C67 C 0.4025(3) 0.9799(2) 0.59942(13) 0.0562(9) Uani 1 1 d . . . . .
H67A H 0.442833 1.022527 0.589226 0.084 Uiso 1 1 calc R U . . .
H67B H 0.344286 1.009863 0.622919 0.084 Uiso 1 1 calc R U . . .
H67C H 0.378029 0.972558 0.570898 0.084 Uiso 1 1 calc R U . . .
C68 C 0.8415(2) 0.6539(2) 0.60567(10) 0.0381(6) Uani 1 1 d . . . . .
H68 H 0.821851 0.636603 0.641327 0.046 Uiso 1 1 calc R U . . .
C69 C 0.8961(3) 0.5574(2) 0.58472(17) 0.0646(10) Uani 1 1 d . . . . .
H69A H 0.913745 0.571985 0.549448 0.097 Uiso 1 1 calc R U . . .
H69B H 0.851439 0.519074 0.591221 0.097 Uiso 1 1 calc R U . . .
H69C H 0.958204 0.519056 0.600007 0.097 Uiso 1 1 calc R U . . .
C70 C 0.9123(3) 0.7110(3) 0.60020(17) 0.0616(10) Uani 1 1 d . . . . .
H70A H 0.930271 0.731763 0.565530 0.092 Uiso 1 1 calc R U . . .
H70B H 0.974158 0.668472 0.614922 0.092 Uiso 1 1 calc R U . . .
H70C H 0.877949 0.769471 0.616654 0.092 Uiso 1 1 calc R U . . .
C71 C 0.63524(19) 0.66952(15) 0.79585(8) 0.0227(4) Uani 1 1 d . . . . .
C72 C 0.7218(2) 0.60536(16) 0.81809(9) 0.0264(5) Uani 1 1 d . . . . .
C73 C 0.7062(2) 0.56366(18) 0.86650(9) 0.0366(6) Uani 1 1 d . . . . .
H73 H 0.762935 0.519394 0.882448 0.044 Uiso 1 1 calc R U . . .
C74 C 0.6097(3) 0.5857(2) 0.89165(9) 0.0410(7) Uani 1 1 d . . . . .
H74 H 0.600675 0.556388 0.924627 0.049 Uiso 1 1 calc R U . . .
C75 C 0.5264(2) 0.64978(19) 0.86925(9) 0.0362(6) Uani 1 1 d . . . . .
H75 H 0.460482 0.664627 0.887104 0.043 Uiso 1 1 calc R U . . .
C76 C 0.5375(2) 0.69336(17) 0.82057(8) 0.0274(5) Uani 1 1 d . . . . .
C77 C 0.4450(2) 0.7657(2) 0.79689(10) 0.0340(5) Uani 1 1 d . . . . .
H77 H 0.466906 0.780180 0.761260 0.041 Uiso 1 1 calc R U . . .
C78 C 0.4045(3) 0.8635(2) 0.81799(14) 0.0503(8) Uani 1 1 d . . . . .
H78A H 0.458211 0.891174 0.812486 0.075 Uiso 1 1 calc R U . . .
H78B H 0.383442 0.850993 0.853065 0.075 Uiso 1 1 calc R U . . .
H78C H 0.346124 0.910455 0.801840 0.075 Uiso 1 1 calc R U . . .
C79 C 0.3616(2) 0.7235(2) 0.80248(14) 0.0508(8) Uani 1 1 d . . . . .
H79A H 0.307611 0.768717 0.783082 0.076 Uiso 1 1 calc R U . . .
H79B H 0.333476 0.715576 0.836872 0.076 Uiso 1 1 calc R U . . .
H79C H 0.390059 0.658992 0.791091 0.076 Uiso 1 1 calc R U . . .
C80 C 0.8280(2) 0.58156(18) 0.79002(10) 0.0332(5) Uani 1 1 d . . . . .
H80 H 0.827991 0.639839 0.764703 0.040 Uiso 1 1 calc R U . . .
C81 C 0.8550(2) 0.4922(2) 0.76390(13) 0.0465(7) Uani 1 1 d . . . . .
H81A H 0.805472 0.506830 0.741272 0.070 Uiso 1 1 calc R U . . .
H81B H 0.853654 0.434477 0.788011 0.070 Uiso 1 1 calc R U . . .
H81C H 0.923175 0.478051 0.745742 0.070 Uiso 1 1 calc R U . . .
C82 C 0.9104(3) 0.5609(2) 0.82219(13) 0.0473(8) Uani 1 1 d . . . . .
H82A H 0.972904 0.562888 0.801579 0.071 Uiso 1 1 calc R U . . .
H82B H 0.923539 0.495408 0.841824 0.071 Uiso 1 1 calc R U . . .
H82C H 0.887390 0.611272 0.843780 0.071 Uiso 1 1 calc R U . . .
C83 C 0.2097(2) 0.3374(2) 0.77613(10) 0.0336(5) Uani 1 1 d . . . . .
H83 H 0.168224 0.336846 0.753808 0.040 Uiso 1 1 calc R U . . .
C84 C 0.1863(2) 0.3290(2) 0.82458(10) 0.0342(5) Uani 1 1 d . . . . .
H84 H 0.125099 0.322478 0.841910 0.041 Uiso 1 1 calc R U . . .
C85 C 0.34347(19) 0.36488(18) 0.71321(8) 0.0260(4) Uani 1 1 d . . . . .
C86 C 0.4130(2) 0.28556(19) 0.68999(9) 0.0315(5) Uani 1 1 d . . . . .
C87 C 0.4439(2) 0.3056(2) 0.64037(10) 0.0394(6) Uani 1 1 d . . . . .
H87 H 0.491005 0.253154 0.623892 0.047 Uiso 1 1 calc R U . . .
C88 C 0.4081(3) 0.3989(3) 0.61471(10) 0.0466(7) Uani 1 1 d . . . . .
H88 H 0.429290 0.410320 0.580751 0.056 Uiso 1 1 calc R U . . .
C89 C 0.3413(2) 0.4762(2) 0.63835(10) 0.0429(7) Uani 1 1 d . . . . .
H89 H 0.318242 0.540975 0.620467 0.051 Uiso 1 1 calc R U . . .
C90 C 0.3071(2) 0.46141(19) 0.68780(9) 0.0329(5) Uani 1 1 d . . . . .
C91 C 0.2326(2) 0.5474(2) 0.71300(11) 0.0412(6) Uani 1 1 d . . . . .
H91 H 0.221195 0.522292 0.748488 0.049 Uiso 1 1 calc R U . . .
C92 C 0.2769(3) 0.6286(2) 0.70789(15) 0.0563(9) Uani 1 1 d . . . . .
H92A H 0.291888 0.652070 0.673258 0.085 Uiso 1 1 calc R U . . .
H92B H 0.339663 0.601690 0.723245 0.085 Uiso 1 1 calc R U . . .
H92C H 0.227526 0.683758 0.723889 0.085 Uiso 1 1 calc R U . . .
C93 C 0.1300(3) 0.5887(2) 0.69287(15) 0.0557(9) Uani 1 1 d . . . . .
H93A H 0.139027 0.615764 0.658306 0.084 Uiso 1 1 calc R U . . .
H93B H 0.081851 0.641116 0.711013 0.084 Uiso 1 1 calc R U . . .
H93C H 0.103464 0.535492 0.696429 0.084 Uiso 1 1 calc R U . . .
C94 C 0.4574(3) 0.1821(2) 0.71761(12) 0.0460(7) Uani 1 1 d D U . . .
H94 H 0.423039 0.179625 0.751908 0.055 Uiso 0.799(6) 1 calc R U P A 1
H94A H 0.462312 0.194804 0.750261 0.055 Uiso 0.201(6) 1 calc R U P A 2
C97 C 0.25334(18) 0.32624(17) 0.89805(8) 0.0247(4) Uani 1 1 d . . . . .
C98 C 0.18989(18) 0.41102(17) 0.91889(8) 0.0258(4) Uani 1 1 d . . . . .
C99 C 0.1708(2) 0.4018(2) 0.96965(9) 0.0342(5) Uani 1 1 d . . . . .
H99 H 0.128351 0.458285 0.984504 0.041 Uiso 1 1 calc R U . . .
C100 C 0.2123(2) 0.3124(2) 0.99883(9) 0.0370(6) Uani 1 1 d . . . . .
H100 H 0.196862 0.307356 1.033280 0.044 Uiso 1 1 calc R U . . .
C101 C 0.2765(2) 0.23029(19) 0.97764(9) 0.0333(5) Uani 1 1 d . . . . .
H101 H 0.305877 0.169353 0.997832 0.040 Uiso 1 1 calc R U . . .
C102 C 0.29876(18) 0.23562(17) 0.92692(9) 0.0277(5) Uani 1 1 d . . . . .
C103 C 0.3688(2) 0.14430(18) 0.90429(10) 0.0343(5) Uani 1 1 d . . . . .
H103 H 0.405332 0.166828 0.873081 0.041 Uiso 1 1 calc R U . . .
C104 C 0.4489(3) 0.0730(2) 0.93679(14) 0.0504(8) Uani 1 1 d . . . . .
H10A H 0.494956 0.018323 0.919490 0.076 Uiso 1 1 calc R U . . .
H10B H 0.415135 0.046703 0.966898 0.076 Uiso 1 1 calc R U . . .
H10C H 0.487785 0.108283 0.944768 0.076 Uiso 1 1 calc R U . . .
C105 C 0.3073(3) 0.0897(2) 0.89210(16) 0.0578(9) Uani 1 1 d . . . . .
H10D H 0.259728 0.134095 0.869307 0.087 Uiso 1 1 calc R U . . .
H10E H 0.269318 0.068293 0.922051 0.087 Uiso 1 1 calc R U . . .
H10F H 0.353546 0.031806 0.877128 0.087 Uiso 1 1 calc R U . . .
C106 C 0.1453(2) 0.51078(18) 0.88741(9) 0.0300(5) Uani 1 1 d . . . . .
H106 H 0.128312 0.498159 0.857312 0.036 Uiso 1 1 calc R U . . .
C107 C 0.2238(2) 0.5608(2) 0.87161(11) 0.0402(6) Uani 1 1 d . . . . .
H10G H 0.286202 0.515618 0.855781 0.060 Uiso 1 1 calc R U . . .
H10H H 0.238964 0.577700 0.900269 0.060 Uiso 1 1 calc R U . . .
H10I H 0.196542 0.621218 0.848651 0.060 Uiso 1 1 calc R U . . .
C108 C 0.0476(2) 0.5806(2) 0.91250(11) 0.0418(6) Uani 1 1 d . . . . .
H10J H 0.017436 0.639329 0.889129 0.063 Uiso 1 1 calc R U . . .
H10K H 0.063435 0.600600 0.940001 0.063 Uiso 1 1 calc R U . . .
H10L H -0.000726 0.546486 0.924412 0.063 Uiso 1 1 calc R U . . .
B1 B 0.78399(19) 0.11205(17) 0.89245(9) 0.0206(4) Uani 1 1 d . . . . .
B2 B 0.87943(19) 0.19942(17) 0.60150(8) 0.0209(4) Uani 1 1 d . . . . .
B3 B 0.64352(19) 0.68223(17) 0.70222(9) 0.0207(4) Uani 1 1 d . . . . .
B4 B 0.34200(19) 0.34332(17) 0.80759(9) 0.0216(5) Uani 1 1 d . . . . .
C95 C 0.5712(4) 0.1576(3) 0.71769(16) 0.0535(11) Uani 0.799(6) 1 d D U P A 1
H95A H 0.603005 0.168626 0.684174 0.080 Uiso 0.799(6) 1 calc R U P A 1
H95B H 0.602896 0.088245 0.731769 0.080 Uiso 0.799(6) 1 calc R U P A 1
H95C H 0.580370 0.200369 0.737190 0.080 Uiso 0.799(6) 1 calc R U P A 1
C96 C 0.4428(4) 0.1059(3) 0.6925(2) 0.0616(12) Uani 0.799(6) 1 d D U P A 1
H96A H 0.370188 0.123401 0.690957 0.092 Uiso 0.799(6) 1 calc R U P A 1
H96B H 0.469773 0.039759 0.711220 0.092 Uiso 0.799(6) 1 calc R U P A 1
H96C H 0.479062 0.106319 0.659388 0.092 Uiso 0.799(6) 1 calc R U P A 1
C95A C 0.5622(12) 0.1107(12) 0.7035(7) 0.057(3) Uani 0.201(6) 1 d D U P A 2
H95D H 0.560788 0.079176 0.676571 0.086 Uiso 0.201(6) 1 calc R U P A 2
H95E H 0.584800 0.059900 0.731568 0.086 Uiso 0.201(6) 1 calc R U P A 2
H95F H 0.609367 0.146354 0.693298 0.086 Uiso 0.201(6) 1 calc R U P A 2
C96A C 0.3814(13) 0.1269(12) 0.7298(7) 0.057(3) Uani 0.201(6) 1 d D U P A 2
H96D H 0.313382 0.172804 0.739983 0.085 Uiso 0.201(6) 1 calc R U P A 2
H96E H 0.403059 0.071920 0.756281 0.085 Uiso 0.201(6) 1 calc R U P A 2
H96F H 0.379648 0.101193 0.700858 0.085 Uiso 0.201(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O1 2.0777(15) . ?
Sn1 O3 2.1648(16) . ?
Sn1 O4 2.1908(16) . ?
Sn2 O1 2.0878(14) . ?
Sn2 O6 2.2301(17) . ?
Sn2 O5 2.2783(17) . ?
Sn2 O7 2.5320(15) . ?
Sn3 O1 2.0890(14) . ?
Sn3 O8 2.2562(17) . ?
Sn3 O9 2.3845(17) . ?
O2 C1 1.262(3) . ?
O3 C1 1.287(3) . ?
O4 C2 1.278(3) . ?
O5 C2 1.262(3) . ?
O6 C3 1.278(3) . ?
O7 C3 1.263(3) . ?
O8 C4 1.281(3) . ?
O9 C4 1.266(3) . ?
N1 C5 1.400(3) . ?
N1 B1 1.427(3) . ?
N1 C7 1.444(2) . ?
N2 C6 1.392(3) . ?
N2 B1 1.430(3) . ?
N2 C19 1.443(3) . ?
N3 C31 1.402(3) . ?
N3 B2 1.421(3) . ?
N3 C33 1.438(3) . ?
N4 C32 1.401(3) . ?
N4 B2 1.421(3) . ?
N4 C45 1.437(3) . ?
N5 C57 1.404(3) . ?
N5 B3 1.422(3) . ?
N5 C59 1.438(3) . ?
N6 C58 1.398(3) . ?
N6 B3 1.425(3) . ?
N6 C71 1.437(3) . ?
N7 C83 1.398(3) . ?
N7 B4 1.432(3) . ?
N7 C85 1.432(3) . ?
N8 C84 1.404(3) . ?
N8 B4 1.424(3) . ?
N8 C97 1.437(3) . ?
C1 B1 1.580(3) . ?
C2 B2 1.589(3) . ?
C3 B3 1.582(3) . ?
C4 B4 1.584(3) . ?
C5 C6 1.349(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.400(3) . ?
C8 C16 1.515(3) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.517(3) . ?
C13 C15 1.499(4) . ?
C13 C14 1.518(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.530(3) . ?
C16 C17 1.530(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.398(4) . ?
C19 C20 1.403(4) . ?
C20 C21 1.404(3) . ?
C20 C28 1.514(4) . ?
C21 C22 1.375(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.516(4) . ?
C25 C27 1.526(3) . ?
C25 C26 1.529(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.522(4) . ?
C28 C29 1.530(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.343(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.399(4) . ?
C33 C34 1.403(4) . ?
C34 C35 1.397(4) . ?
C34 C42 1.516(4) . ?
C35 C36 1.381(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.520(4) . ?
C39 C40 1.515(4) . ?
C39 C41 1.532(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.537(5) . ?
C42 C44 1.538(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.402(3) . ?
C45 C50 1.405(3) . ?
C46 C47 1.393(4) . ?
C46 C54 1.525(4) . ?
C47 C48 1.375(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.515(4) . ?
C51 C53 1.528(4) . ?
C51 C52 1.528(4) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.526(4) . ?
C54 C55 1.534(4) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.343(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.403(3) . ?
C59 C64 1.407(3) . ?
C60 C61 1.392(3) . ?
C60 C68 1.514(4) . ?
C61 C62 1.378(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.393(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.517(3) . ?
C65 C66 1.529(4) . ?
C65 C67 1.531(4) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.523(4) . ?
C68 C70 1.526(5) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.389(3) . ?
C71 C72 1.408(3) . ?
C72 C73 1.393(3) . ?
C72 C80 1.523(4) . ?
C73 C74 1.380(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.378(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.400(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.518(3) . ?
C77 C79 1.521(4) . ?
C77 C78 1.540(4) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C82 1.529(4) . ?
C80 C81 1.533(3) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.337(4) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.405(3) . ?
C85 C86 1.405(3) . ?
C86 C87 1.393(4) . ?
C86 C94 1.518(4) . ?
C87 C88 1.371(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.380(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.391(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.520(3) . ?
C91 C92 1.535(4) . ?
C91 C93 1.535(4) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95A 1.504(12) . ?
C94 C95 1.533(6) . ?
C94 C96 1.548(5) . ?
C94 C96A 1.552(13) . ?
C94 H94 1.0000 . ?
C94 H94A 1.0000 . ?
C97 C102 1.402(3) . ?
C97 C98 1.405(3) . ?
C98 C99 1.396(3) . ?
C98 C106 1.525(3) . ?
C99 C100 1.384(4) . ?
C99 H99 0.9500 . ?
C100 C101 1.384(4) . ?
C100 H100 0.9500 . ?
C101 C102 1.400(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.522(3) . ?
C103 C105 1.529(4) . ?
C103 C104 1.532(4) . ?
C103 H103 1.0000 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 C107 1.528(4) . ?
C106 C108 1.533(3) . ?
C106 H106 1.0000 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 O3 94.80(6) . . ?
O1 Sn1 O4 91.46(6) . . ?
O3 Sn1 O4 89.91(6) . . ?
O1 Sn2 O6 92.55(6) . . ?
O1 Sn2 O5 87.08(6) . . ?
O6 Sn2 O5 80.10(6) . . ?
O1 Sn2 O7 75.55(5) . . ?
O6 Sn2 O7 54.40(5) . . ?
O5 Sn2 O7 129.49(6) . . ?
O1 Sn3 O8 83.60(6) . . ?
O1 Sn3 O9 93.07(6) . . ?
O8 Sn3 O9 56.28(6) . . ?
Sn1 O1 Sn2 124.46(7) . . ?
Sn1 O1 Sn3 118.86(7) . . ?
Sn2 O1 Sn3 113.87(7) . . ?
C1 O3 Sn1 103.54(13) . . ?
C2 O4 Sn1 115.04(13) . . ?
C2 O5 Sn2 132.19(15) . . ?
C3 O6 Sn2 99.94(14) . . ?
C3 O7 Sn2 86.27(12) . . ?
C4 O8 Sn3 95.08(14) . . ?
C4 O9 Sn3 89.56(13) . . ?
C5 N1 B1 107.51(17) . . ?
C5 N1 C7 118.03(17) . . ?
B1 N1 C7 132.86(18) . . ?
C6 N2 B1 108.10(17) . . ?
C6 N2 C19 119.73(17) . . ?
B1 N2 C19 131.06(18) . . ?
C31 N3 B2 107.58(19) . . ?
C31 N3 C33 120.77(19) . . ?
B2 N3 C33 130.78(19) . . ?
C32 N4 B2 107.56(18) . . ?
C32 N4 C45 120.19(18) . . ?
B2 N4 C45 131.81(19) . . ?
C57 N5 B3 107.84(18) . . ?
C57 N5 C59 120.31(18) . . ?
B3 N5 C59 131.85(18) . . ?
C58 N6 B3 107.77(18) . . ?
C58 N6 C71 121.95(18) . . ?
B3 N6 C71 130.16(18) . . ?
C83 N7 B4 107.7(2) . . ?
C83 N7 C85 120.1(2) . . ?
B4 N7 C85 132.0(2) . . ?
C84 N8 B4 107.4(2) . . ?
C84 N8 C97 118.20(19) . . ?
B4 N8 C97 134.3(2) . . ?
O2 C1 O3 120.0(2) . . ?
O2 C1 B1 119.45(19) . . ?
O3 C1 B1 120.43(19) . . ?
O5 C2 O4 122.8(2) . . ?
O5 C2 B2 118.14(19) . . ?
O4 C2 B2 118.67(19) . . ?
O7 C3 O6 119.30(19) . . ?
O7 C3 B3 119.33(19) . . ?
O6 C3 B3 121.4(2) . . ?
O9 C4 O8 118.7(2) . . ?
O9 C4 B4 124.9(2) . . ?
O8 C4 B4 116.3(2) . . ?
C6 C5 N1 109.61(19) . . ?
C6 C5 H5 125.2 . . ?
N1 C5 H5 125.2 . . ?
C5 C6 N2 109.18(19) . . ?
C5 C6 H6 125.4 . . ?
N2 C6 H6 125.4 . . ?
C8 C7 C12 121.88(19) . . ?
C8 C7 N1 119.4(2) . . ?
C12 C7 N1 118.5(2) . . ?
C7 C8 C9 117.6(2) . . ?
C7 C8 C16 121.50(19) . . ?
C9 C8 C16 120.9(2) . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 118.2(2) . . ?
C11 C12 C13 119.9(2) . . ?
C7 C12 C13 121.8(2) . . ?
C15 C13 C12 112.7(3) . . ?
C15 C13 C14 111.7(3) . . ?
C12 C13 C14 110.3(2) . . ?
C15 C13 H13 107.3 . . ?
C12 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C18 111.9(2) . . ?
C8 C16 C17 111.1(2) . . ?
C18 C16 C17 110.3(2) . . ?
C8 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 122.8(2) . . ?
C24 C19 N2 119.0(2) . . ?
C20 C19 N2 118.2(2) . . ?
C19 C20 C21 117.1(3) . . ?
C19 C20 C28 122.6(2) . . ?
C21 C20 C28 120.3(3) . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 117.1(3) . . ?
C19 C24 C25 122.0(2) . . ?
C23 C24 C25 120.9(2) . . ?
C24 C25 C27 109.5(2) . . ?
C24 C25 C26 113.2(2) . . ?
C27 C25 C26 110.4(2) . . ?
C24 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 C30 112.6(3) . . ?
C20 C28 C29 110.0(3) . . ?
C30 C28 C29 111.2(3) . . ?
C20 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 109.3(2) . . ?
C32 C31 H31 125.3 . . ?
N3 C31 H31 125.3 . . ?
C31 C32 N4 109.39(19) . . ?
C31 C32 H32 125.3 . . ?
N4 C32 H32 125.3 . . ?
C38 C33 C34 122.3(2) . . ?
C38 C33 N3 120.2(2) . . ?
C34 C33 N3 117.6(2) . . ?
C35 C34 C33 117.9(3) . . ?
C35 C34 C42 119.6(3) . . ?
C33 C34 C42 122.5(2) . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 121.4(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C33 117.5(3) . . ?
C37 C38 C39 121.4(3) . . ?
C33 C38 C39 121.1(2) . . ?
C40 C39 C38 110.7(2) . . ?
C40 C39 C41 109.9(3) . . ?
C38 C39 C41 113.2(2) . . ?
C40 C39 H39 107.6 . . ?
C38 C39 H39 107.6 . . ?
C41 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 C43 111.8(3) . . ?
C34 C42 C44 111.1(3) . . ?
C43 C42 C44 110.4(3) . . ?
C34 C42 H42 107.8 . . ?
C43 C42 H42 107.8 . . ?
C44 C42 H42 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 122.0(2) . . ?
C46 C45 N4 118.5(2) . . ?
C50 C45 N4 119.5(2) . . ?
C47 C46 C45 118.0(3) . . ?
C47 C46 C54 120.4(3) . . ?
C45 C46 C54 121.6(2) . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 120.7(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C50 121.3(3) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C45 117.3(2) . . ?
C49 C50 C51 121.5(2) . . ?
C45 C50 C51 121.2(2) . . ?
C50 C51 C53 111.9(2) . . ?
C50 C51 C52 110.7(2) . . ?
C53 C51 C52 110.5(3) . . ?
C50 C51 H51 107.8 . . ?
C53 C51 H51 107.8 . . ?
C52 C51 H51 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C46 C54 C56 110.7(2) . . ?
C46 C54 C55 113.5(3) . . ?
C56 C54 C55 109.3(3) . . ?
C46 C54 H54 107.7 . . ?
C56 C54 H54 107.7 . . ?
C55 C54 H54 107.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N5 109.09(19) . . ?
C58 C57 H57 125.5 . . ?
N5 C57 H57 125.5 . . ?
C57 C58 N6 109.56(19) . . ?
C57 C58 H58 125.2 . . ?
N6 C58 H58 125.2 . . ?
C60 C59 C64 122.1(2) . . ?
C60 C59 N5 119.0(2) . . ?
C64 C59 N5 118.9(2) . . ?
C61 C60 C59 117.6(2) . . ?
C61 C60 C68 120.6(2) . . ?
C59 C60 C68 121.7(2) . . ?
C62 C61 C60 121.4(2) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C61 C62 C63 120.2(2) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C64 121.1(2) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C59 117.6(2) . . ?
C63 C64 C65 121.3(2) . . ?
C59 C64 C65 121.0(2) . . ?
C64 C65 C66 109.5(2) . . ?
C64 C65 C67 113.1(2) . . ?
C66 C65 C67 110.9(3) . . ?
C64 C65 H65 107.7 . . ?
C66 C65 H65 107.7 . . ?
C67 C65 H65 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C60 C68 C69 113.1(3) . . ?
C60 C68 C70 110.1(2) . . ?
C69 C68 C70 110.7(3) . . ?
C60 C68 H68 107.6 . . ?
C69 C68 H68 107.6 . . ?
C70 C68 H68 107.6 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 122.6(2) . . ?
C76 C71 N6 118.6(2) . . ?
C72 C71 N6 118.9(2) . . ?
C73 C72 C71 117.4(2) . . ?
C73 C72 C80 121.4(2) . . ?
C71 C72 C80 121.2(2) . . ?
C74 C73 C72 121.0(3) . . ?
C74 C73 H73 119.5 . . ?
C72 C73 H73 119.5 . . ?
C75 C74 C73 120.5(2) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 121.0(3) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C71 C76 C75 117.6(2) . . ?
C71 C76 C77 122.2(2) . . ?
C75 C76 C77 120.2(2) . . ?
C76 C77 C79 112.3(2) . . ?
C76 C77 C78 109.9(2) . . ?
C79 C77 C78 110.7(2) . . ?
C76 C77 H77 107.9 . . ?
C79 C77 H77 107.9 . . ?
C78 C77 H77 107.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C72 C80 C82 113.3(2) . . ?
C72 C80 C81 110.3(2) . . ?
C82 C80 C81 109.0(2) . . ?
C72 C80 H80 108.0 . . ?
C82 C80 H80 108.0 . . ?
C81 C80 H80 108.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 N7 109.3(2) . . ?
C84 C83 H83 125.3 . . ?
N7 C83 H83 125.3 . . ?
C83 C84 N8 109.8(2) . . ?
C83 C84 H84 125.1 . . ?
N8 C84 H84 125.1 . . ?
C90 C85 C86 121.6(2) . . ?
C90 C85 N7 118.6(2) . . ?
C86 C85 N7 119.7(2) . . ?
C87 C86 C85 117.6(2) . . ?
C87 C86 C94 120.2(2) . . ?
C85 C86 C94 122.1(2) . . ?
C88 C87 C86 121.7(3) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C87 C88 C89 119.8(3) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C88 C89 C90 121.4(3) . . ?
C88 C89 H89 119.3 . . ?
C90 C89 H89 119.3 . . ?
C89 C90 C85 117.8(2) . . ?
C89 C90 C91 120.6(2) . . ?
C85 C90 C91 121.7(2) . . ?
C90 C91 C92 110.6(3) . . ?
C90 C91 C93 110.8(2) . . ?
C92 C91 C93 111.0(3) . . ?
C90 C91 H91 108.1 . . ?
C92 C91 H91 108.1 . . ?
C93 C91 H91 108.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95A C94 C86 123.3(8) . . ?
C86 C94 C95 108.2(3) . . ?
C86 C94 C96 110.3(3) . . ?
C95 C94 C96 109.4(3) . . ?
C95A C94 C96A 109.3(11) . . ?
C86 C94 C96A 112.6(7) . . ?
C86 C94 H94 109.6 . . ?
C95 C94 H94 109.6 . . ?
C96 C94 H94 109.6 . . ?
C95A C94 H94A 103.0 . . ?
C86 C94 H94A 103.0 . . ?
C96A C94 H94A 103.0 . . ?
C102 C97 C98 121.6(2) . . ?
C102 C97 N8 119.4(2) . . ?
C98 C97 N8 118.8(2) . . ?
C99 C98 C97 117.8(2) . . ?
C99 C98 C106 120.7(2) . . ?
C97 C98 C106 121.4(2) . . ?
C100 C99 C98 121.5(2) . . ?
C100 C99 H99 119.2 . . ?
C98 C99 H99 119.2 . . ?
C101 C100 C99 119.8(2) . . ?
C101 C100 H100 120.1 . . ?
C99 C100 H100 120.1 . . ?
C100 C101 C102 121.0(2) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C101 C102 C97 118.2(2) . . ?
C101 C102 C103 120.3(2) . . ?
C97 C102 C103 121.5(2) . . ?
C102 C103 C105 110.6(2) . . ?
C102 C103 C104 112.9(2) . . ?
C105 C103 C104 109.6(3) . . ?
C102 C103 H103 107.8 . . ?
C105 C103 H103 107.8 . . ?
C104 C103 H103 107.8 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C98 C106 C107 110.6(2) . . ?
C98 C106 C108 113.2(2) . . ?
C107 C106 C108 109.9(2) . . ?
C98 C106 H106 107.6 . . ?
C107 C106 H106 107.6 . . ?
C108 C106 H106 107.6 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
N1 B1 N2 105.60(18) . . ?
N1 B1 C1 125.78(19) . . ?
N2 B1 C1 128.57(19) . . ?
N4 B2 N3 106.14(18) . . ?
N4 B2 C2 129.2(2) . . ?
N3 B2 C2 124.52(19) . . ?
N5 B3 N6 105.74(18) . . ?
N5 B3 C3 129.3(2) . . ?
N6 B3 C3 124.9(2) . . ?
N8 B4 N7 105.7(2) . . ?
N8 B4 C4 130.3(2) . . ?
N7 B4 C4 123.8(2) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C95A H95D 109.5 . . ?
C94 C95A H95E 109.5 . . ?
H95D C95A H95E 109.5 . . ?
C94 C95A H95F 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C94 C96A H96D 109.5 . . ?
C94 C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C94 C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 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
Sn1 O3 C1 O2 15.1(3) . . . . ?
Sn1 O3 C1 B1 -161.08(17) . . . . ?
Sn2 O5 C2 O4 -30.2(3) . . . . ?
Sn2 O5 C2 B2 157.12(16) . . . . ?
Sn1 O4 C2 O5 -41.3(3) . . . . ?
Sn1 O4 C2 B2 131.27(17) . . . . ?
Sn2 O7 C3 O6 -2.7(2) . . . . ?
Sn2 O7 C3 B3 177.94(18) . . . . ?
Sn2 O6 C3 O7 3.1(2) . . . . ?
Sn2 O6 C3 B3 -177.55(17) . . . . ?
Sn3 O9 C4 O8 5.7(2) . . . . ?
Sn3 O9 C4 B4 -173.45(19) . . . . ?
Sn3 O8 C4 O9 -6.0(2) . . . . ?
Sn3 O8 C4 B4 173.18(15) . . . . ?
B1 N1 C5 C6 -0.2(3) . . . . ?
C7 N1 C5 C6 -167.7(2) . . . . ?
N1 C5 C6 N2 0.7(3) . . . . ?
B1 N2 C6 C5 -0.8(3) . . . . ?
C19 N2 C6 C5 168.4(2) . . . . ?
C5 N1 C7 C8 -87.8(3) . . . . ?
B1 N1 C7 C8 108.7(3) . . . . ?
C5 N1 C7 C12 87.6(3) . . . . ?
B1 N1 C7 C12 -76.0(3) . . . . ?
C12 C7 C8 C9 -4.5(3) . . . . ?
N1 C7 C8 C9 170.7(2) . . . . ?
C12 C7 C8 C16 175.4(2) . . . . ?
N1 C7 C8 C16 -9.4(3) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C16 C8 C9 C10 -178.0(2) . . . . ?
C8 C9 C10 C11 1.8(4) . . . . ?
C9 C10 C11 C12 -3.0(4) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C10 C11 C12 C13 178.9(2) . . . . ?
C8 C7 C12 C11 3.4(3) . . . . ?
N1 C7 C12 C11 -171.9(2) . . . . ?
C8 C7 C12 C13 -175.1(2) . . . . ?
N1 C7 C12 C13 9.6(3) . . . . ?
C11 C12 C13 C15 62.7(4) . . . . ?
C7 C12 C13 C15 -118.8(3) . . . . ?
C11 C12 C13 C14 -62.9(4) . . . . ?
C7 C12 C13 C14 115.5(3) . . . . ?
C7 C8 C16 C18 -138.3(2) . . . . ?
C9 C8 C16 C18 41.6(3) . . . . ?
C7 C8 C16 C17 97.9(3) . . . . ?
C9 C8 C16 C17 -82.3(3) . . . . ?
C6 N2 C19 C24 95.2(3) . . . . ?
B1 N2 C19 C24 -98.4(3) . . . . ?
C6 N2 C19 C20 -83.2(3) . . . . ?
B1 N2 C19 C20 83.2(3) . . . . ?
C24 C19 C20 C21 2.9(4) . . . . ?
N2 C19 C20 C21 -178.7(2) . . . . ?
C24 C19 C20 C28 -176.7(2) . . . . ?
N2 C19 C20 C28 1.6(3) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C28 C20 C21 C22 178.4(3) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C20 C19 C24 C23 -2.8(3) . . . . ?
N2 C19 C24 C23 178.9(2) . . . . ?
C20 C19 C24 C25 178.4(2) . . . . ?
N2 C19 C24 C25 0.1(3) . . . . ?
C22 C23 C24 C19 0.9(4) . . . . ?
C22 C23 C24 C25 179.7(2) . . . . ?
C19 C24 C25 C27 99.4(3) . . . . ?
C23 C24 C25 C27 -79.4(3) . . . . ?
C19 C24 C25 C26 -136.9(2) . . . . ?
C23 C24 C25 C26 44.4(3) . . . . ?
C19 C20 C28 C30 127.8(3) . . . . ?
C21 C20 C28 C30 -51.9(4) . . . . ?
C19 C20 C28 C29 -107.5(3) . . . . ?
C21 C20 C28 C29 72.8(3) . . . . ?
B2 N3 C31 C32 -0.5(3) . . . . ?
C33 N3 C31 C32 169.9(2) . . . . ?
N3 C31 C32 N4 0.6(3) . . . . ?
B2 N4 C32 C31 -0.5(3) . . . . ?
C45 N4 C32 C31 -173.7(2) . . . . ?
C31 N3 C33 C38 105.2(3) . . . . ?
B2 N3 C33 C38 -86.9(3) . . . . ?
C31 N3 C33 C34 -73.4(3) . . . . ?
B2 N3 C33 C34 94.4(3) . . . . ?
C38 C33 C34 C35 -1.5(4) . . . . ?
N3 C33 C34 C35 177.1(2) . . . . ?
C38 C33 C34 C42 176.9(3) . . . . ?
N3 C33 C34 C42 -4.5(4) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C42 C34 C35 C36 -177.3(3) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C38 -1.3(5) . . . . ?
C36 C37 C38 C33 1.0(4) . . . . ?
C36 C37 C38 C39 -178.5(3) . . . . ?
C34 C33 C38 C37 0.4(4) . . . . ?
N3 C33 C38 C37 -178.1(2) . . . . ?
C34 C33 C38 C39 179.9(2) . . . . ?
N3 C33 C38 C39 1.3(4) . . . . ?
C37 C38 C39 C40 103.0(3) . . . . ?
C33 C38 C39 C40 -76.5(3) . . . . ?
C37 C38 C39 C41 -20.9(4) . . . . ?
C33 C38 C39 C41 159.6(2) . . . . ?
C35 C34 C42 C43 -66.1(4) . . . . ?
C33 C34 C42 C43 115.6(3) . . . . ?
C35 C34 C42 C44 57.7(4) . . . . ?
C33 C34 C42 C44 -120.6(3) . . . . ?
C32 N4 C45 C46 75.4(3) . . . . ?
B2 N4 C45 C46 -95.9(3) . . . . ?
C32 N4 C45 C50 -101.8(2) . . . . ?
B2 N4 C45 C50 86.8(3) . . . . ?
C50 C45 C46 C47 0.9(4) . . . . ?
N4 C45 C46 C47 -176.3(2) . . . . ?
C50 C45 C46 C54 -177.5(2) . . . . ?
N4 C45 C46 C54 5.3(3) . . . . ?
C45 C46 C47 C48 0.9(5) . . . . ?
C54 C46 C47 C48 179.3(3) . . . . ?
C46 C47 C48 C49 -1.9(5) . . . . ?
C47 C48 C49 C50 1.2(5) . . . . ?
C48 C49 C50 C45 0.6(4) . . . . ?
C48 C49 C50 C51 179.6(3) . . . . ?
C46 C45 C50 C49 -1.6(4) . . . . ?
N4 C45 C50 C49 175.5(2) . . . . ?
C46 C45 C50 C51 179.4(2) . . . . ?
N4 C45 C50 C51 -3.4(3) . . . . ?
C49 C50 C51 C53 38.0(4) . . . . ?
C45 C50 C51 C53 -143.1(3) . . . . ?
C49 C50 C51 C52 -85.8(3) . . . . ?
C45 C50 C51 C52 93.1(3) . . . . ?
C47 C46 C54 C56 -100.0(3) . . . . ?
C45 C46 C54 C56 78.4(3) . . . . ?
C47 C46 C54 C55 23.3(4) . . . . ?
C45 C46 C54 C55 -158.3(3) . . . . ?
B3 N5 C57 C58 0.3(3) . . . . ?
C59 N5 C57 C58 179.1(2) . . . . ?
N5 C57 C58 N6 -0.3(3) . . . . ?
B3 N6 C58 C57 0.2(3) . . . . ?
C71 N6 C58 C57 -176.2(2) . . . . ?
C57 N5 C59 C60 99.0(3) . . . . ?
B3 N5 C59 C60 -82.4(3) . . . . ?
C57 N5 C59 C64 -79.0(3) . . . . ?
B3 N5 C59 C64 99.6(3) . . . . ?
C64 C59 C60 C61 0.7(3) . . . . ?
N5 C59 C60 C61 -177.3(2) . . . . ?
C64 C59 C60 C68 178.2(2) . . . . ?
N5 C59 C60 C68 0.2(3) . . . . ?
C59 C60 C61 C62 0.3(4) . . . . ?
C68 C60 C61 C62 -177.2(3) . . . . ?
C60 C61 C62 C63 -0.6(4) . . . . ?
C61 C62 C63 C64 0.0(4) . . . . ?
C62 C63 C64 C59 1.0(4) . . . . ?
C62 C63 C64 C65 -176.0(2) . . . . ?
C60 C59 C64 C63 -1.4(3) . . . . ?
N5 C59 C64 C63 176.6(2) . . . . ?
C60 C59 C64 C65 175.7(2) . . . . ?
N5 C59 C64 C65 -6.3(3) . . . . ?
C63 C64 C65 C66 89.3(3) . . . . ?
C59 C64 C65 C66 -87.6(3) . . . . ?
C63 C64 C65 C67 -34.8(4) . . . . ?
C59 C64 C65 C67 148.2(3) . . . . ?
C61 C60 C68 C69 -45.3(4) . . . . ?
C59 C60 C68 C69 137.3(3) . . . . ?
C61 C60 C68 C70 79.1(3) . . . . ?
C59 C60 C68 C70 -98.3(3) . . . . ?
C58 N6 C71 C76 89.4(3) . . . . ?
B3 N6 C71 C76 -86.1(3) . . . . ?
C58 N6 C71 C72 -89.6(3) . . . . ?
B3 N6 C71 C72 94.9(3) . . . . ?
C76 C71 C72 C73 1.4(3) . . . . ?
N6 C71 C72 C73 -179.6(2) . . . . ?
C76 C71 C72 C80 -179.4(2) . . . . ?
N6 C71 C72 C80 -0.4(3) . . . . ?
C71 C72 C73 C74 -0.8(4) . . . . ?
C80 C72 C73 C74 180.0(2) . . . . ?
C72 C73 C74 C75 -0.1(4) . . . . ?
C73 C74 C75 C76 0.5(4) . . . . ?
C72 C71 C76 C75 -1.0(3) . . . . ?
N6 C71 C76 C75 180.0(2) . . . . ?
C72 C71 C76 C77 177.6(2) . . . . ?
N6 C71 C76 C77 -1.4(3) . . . . ?
C74 C75 C76 C71 0.0(4) . . . . ?
C74 C75 C76 C77 -178.6(2) . . . . ?
C71 C76 C77 C79 128.8(3) . . . . ?
C75 C76 C77 C79 -52.6(3) . . . . ?
C71 C76 C77 C78 -107.4(3) . . . . ?
C75 C76 C77 C78 71.2(3) . . . . ?
C73 C72 C80 C82 -31.8(3) . . . . ?
C71 C72 C80 C82 149.0(2) . . . . ?
C73 C72 C80 C81 90.6(3) . . . . ?
C71 C72 C80 C81 -88.5(3) . . . . ?
B4 N7 C83 C84 0.6(3) . . . . ?
C85 N7 C83 C84 -175.2(2) . . . . ?
N7 C83 C84 N8 -0.9(3) . . . . ?
B4 N8 C84 C83 0.9(3) . . . . ?
C97 N8 C84 C83 178.1(2) . . . . ?
C83 N7 C85 C90 79.3(3) . . . . ?
B4 N7 C85 C90 -95.4(3) . . . . ?
C83 N7 C85 C86 -97.9(3) . . . . ?
B4 N7 C85 C86 87.4(3) . . . . ?
C90 C85 C86 C87 -0.9(4) . . . . ?
N7 C85 C86 C87 176.2(2) . . . . ?
C90 C85 C86 C94 176.5(3) . . . . ?
N7 C85 C86 C94 -6.4(4) . . . . ?
C85 C86 C87 C88 -0.2(4) . . . . ?
C94 C86 C87 C88 -177.6(3) . . . . ?
C86 C87 C88 C89 1.4(5) . . . . ?
C87 C88 C89 C90 -1.6(5) . . . . ?
C88 C89 C90 C85 0.5(5) . . . . ?
C88 C89 C90 C91 -179.3(3) . . . . ?
C86 C85 C90 C89 0.7(4) . . . . ?
N7 C85 C90 C89 -176.5(2) . . . . ?
C86 C85 C90 C91 -179.4(3) . . . . ?
N7 C85 C90 C91 3.4(4) . . . . ?
C89 C90 C91 C92 -58.3(4) . . . . ?
C85 C90 C91 C92 121.8(3) . . . . ?
C89 C90 C91 C93 65.3(4) . . . . ?
C85 C90 C91 C93 -114.5(3) . . . . ?
C87 C86 C94 C95A 28.6(11) . . . . ?
C85 C86 C94 C95A -148.7(10) . . . . ?
C87 C86 C94 C95 64.9(4) . . . . ?
C85 C86 C94 C95 -112.5(3) . . . . ?
C87 C86 C94 C96 -54.8(4) . . . . ?
C85 C86 C94 C96 127.9(3) . . . . ?
C87 C86 C94 C96A -106.0(8) . . . . ?
C85 C86 C94 C96A 76.7(9) . . . . ?
C84 N8 C97 C102 99.3(3) . . . . ?
B4 N8 C97 C102 -84.5(3) . . . . ?
C84 N8 C97 C98 -76.1(3) . . . . ?
B4 N8 C97 C98 100.1(3) . . . . ?
C102 C97 C98 C99 -1.8(4) . . . . ?
N8 C97 C98 C99 173.6(2) . . . . ?
C102 C97 C98 C106 176.6(2) . . . . ?
N8 C97 C98 C106 -8.1(3) . . . . ?
C97 C98 C99 C100 -0.3(4) . . . . ?
C106 C98 C99 C100 -178.6(3) . . . . ?
C98 C99 C100 C101 1.7(5) . . . . ?
C99 C100 C101 C102 -1.2(4) . . . . ?
C100 C101 C102 C97 -0.7(4) . . . . ?
C100 C101 C102 C103 -179.5(3) . . . . ?
C98 C97 C102 C101 2.2(4) . . . . ?
N8 C97 C102 C101 -173.1(2) . . . . ?
C98 C97 C102 C103 -179.0(2) . . . . ?
N8 C97 C102 C103 5.7(3) . . . . ?
C101 C102 C103 C105 93.3(3) . . . . ?
C97 C102 C103 C105 -85.5(3) . . . . ?
C101 C102 C103 C104 -30.1(4) . . . . ?
C97 C102 C103 C104 151.2(3) . . . . ?
C99 C98 C106 C107 98.0(3) . . . . ?
C97 C98 C106 C107 -80.3(3) . . . . ?
C99 C98 C106 C108 -25.9(4) . . . . ?
C97 C98 C106 C108 155.8(2) . . . . ?
C5 N1 B1 N2 -0.3(3) . . . . ?
C7 N1 B1 N2 164.5(2) . . . . ?
C5 N1 B1 C1 -177.7(2) . . . . ?
C7 N1 B1 C1 -12.9(4) . . . . ?
C6 N2 B1 N1 0.6(3) . . . . ?
C19 N2 B1 N1 -166.9(2) . . . . ?
C6 N2 B1 C1 178.0(2) . . . . ?
C19 N2 B1 C1 10.4(4) . . . . ?
O2 C1 B1 N1 3.0(4) . . . . ?
O3 C1 B1 N1 179.2(2) . . . . ?
O2 C1 B1 N2 -173.8(2) . . . . ?
O3 C1 B1 N2 2.4(4) . . . . ?
C32 N4 B2 N3 0.1(2) . . . . ?
C45 N4 B2 N3 172.3(2) . . . . ?
C32 N4 B2 C2 175.8(2) . . . . ?
C45 N4 B2 C2 -12.0(4) . . . . ?
C31 N3 B2 N4 0.2(3) . . . . ?
C33 N3 B2 N4 -168.9(2) . . . . ?
C31 N3 B2 C2 -175.7(2) . . . . ?
C33 N3 B2 C2 15.2(4) . . . . ?
O5 C2 B2 N4 -47.2(3) . . . . ?
O4 C2 B2 N4 139.9(2) . . . . ?
O5 C2 B2 N3 127.8(2) . . . . ?
O4 C2 B2 N3 -45.2(3) . . . . ?
C57 N5 B3 N6 -0.2(3) . . . . ?
C59 N5 B3 N6 -178.9(2) . . . . ?
C57 N5 B3 C3 177.8(2) . . . . ?
C59 N5 B3 C3 -0.9(4) . . . . ?
C58 N6 B3 N5 0.0(3) . . . . ?
C71 N6 B3 N5 176.0(2) . . . . ?
C58 N6 B3 C3 -178.1(2) . . . . ?
C71 N6 B3 C3 -2.1(4) . . . . ?
O7 C3 B3 N5 -138.2(2) . . . . ?
O6 C3 B3 N5 42.5(4) . . . . ?
O7 C3 B3 N6 39.4(3) . . . . ?
O6 C3 B3 N6 -139.9(2) . . . . ?
C84 N8 B4 N7 -0.5(3) . . . . ?
C97 N8 B4 N7 -177.0(2) . . . . ?
C84 N8 B4 C4 174.0(2) . . . . ?
C97 N8 B4 C4 -2.5(4) . . . . ?
C83 N7 B4 N8 0.0(3) . . . . ?
C85 N7 B4 N8 175.1(2) . . . . ?
C83 N7 B4 C4 -175.0(2) . . . . ?
C85 N7 B4 C4 0.1(4) . . . . ?
O9 C4 B4 N8 50.7(3) . . . . ?
O8 C4 B4 N8 -128.4(3) . . . . ?
O9 C4 B4 N7 -135.6(2) . . . . ?
O8 C4 B4 N7 45.2(3) . . . . ?

_refine_diff_density_max         1.037
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.069

