# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2131540'
loop_
_audit_author_name
_audit_author_address
'QiChuan Hu'
;Heilongjiang University
China
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Br30 Pb10, 4(C16 H35 N), 4(C16 H36 N), 5(H2 O)'
_chemical_formula_sum            'C128 H294 Br30 N8 O5 Pb10'
_chemical_formula_weight         6494.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.492(9)
_cell_length_b                   16.492(9)
_cell_length_c                   19.716(12)
_cell_angle_alpha                81.343(8)
_cell_angle_beta                 81.343(8)
_cell_angle_gamma                87.19
_cell_volume                     5239(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3386
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.232
_shelx_estimated_absorpt_T_min   0.232
_exptl_absorpt_coefficient_mu    13.762
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_av_unetI/netI     0.1729
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53826
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        24.499
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_min         1.056
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6934
_reflns_number_total             16626
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.736
_refine_diff_density_min         -2.506
_refine_diff_density_rms         0.345
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         16626
_refine_ls_number_restraints     1457
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0912
_refine_ls_restrained_S_all      1.000
_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)+(0.1550P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2302
_refine_ls_wR_factor_ref         0.3126
_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, All O(H,H) groups
2. Restrained distances
 C1H-C1L = C1I-C1M = C1J-C1N = C1K-C1O
 1.49 with sigma of 0.02
 N1-C19 = N1-C1A = N1-C1B = N1-C1C = C19-C1D = C1A-C1E = C1B-C1F = C1C-C1G =
 C1D-C1H
 1.52 with sigma of 0.02
 C1E-C1I = C1F-C1J = C1G-C1K
 1.53 with sigma of 0.02
 C11-C15 = C12-C2 = C13-C17 = C14-C18
 1.49 with sigma of 0.02
 C1-C12 = C9-C13 = C10-C14
 1.53 with sigma of 0.02
 N2-C3 = N2-C4 = N2-C5 = N2-C6 = C3-C7 = C4-C1 = C5-C9 = C6-C10 = C7-C11
 1.52 with sigma of 0.02
 C016-C019
 1.5 with sigma of 0.02
 C19-C1H = C1A-C1I = C1B-C1J = C1C-C1K
 2.48 with sigma of 0.04
 C1D-C1L = C1E-C1M = C1F-C1N = C1G-C1O
 2.53 with sigma of 0.04
 N1-C1D = N1-C1F
 2.56 with sigma of 0.04
 C7-C15 = C1-C2 = C9-C17 = C10-C18
 2.53 with sigma of 0.04
 C3-C11 = C4-C12 = C5-C13 = C6-C14
 2.48 with sigma of 0.04
 N2-C1 = N2-C10
 2.59 with sigma of 0.04
 N2-C7 = N2-C9
 2.56 with sigma of 0.04
 N1-C1E = N1-C1G
 2.59 with sigma of 0.04
 C19-C1H \\sim C1D-C1L \\sim C1C-C1K \\sim C1G-C1O \\sim C1B-C1J \\sim C1F-C1N
\\sim C1A-C1I \\sim C1E-C1M
 with sigma of 0.04
 C3-C11 \\sim C7-C15 \\sim C6-C14 \\sim C10-C18 \\sim C5-C13 \\sim C9-C17 \\sim
C4-C12 \\sim C1-C2
 with sigma of 0.04
 C19-C1D \\sim C1D-C1H \\sim C1H-C1L \\sim C1C-C1G \\sim C1G-C1K \\sim C1K-C1O
\\sim C1B-C1F \\sim C1F-C1J
 \\sim C1J-C1N \\sim C1A-C1E \\sim C1E-C1I \\sim C1I-C1M
 with sigma of 0.02
 C3-C7 \\sim C7-C11 \\sim C11-C15 \\sim C6-C10 \\sim C10-C14 \\sim C14-C18
\\sim C5-C9 \\sim C9-C13 \\sim C13-
 C17 \\sim C4-C1 \\sim C1-C12 \\sim C12-C2
 with sigma of 0.02
 C3-C6 \\sim C6-C5 \\sim C5-C4
 with sigma of 0.04
 N2-C3 \\sim N2-C4 \\sim N2-C5 \\sim N2-C6
 with sigma of 0.02
 N1-C19 \\sim N1-C1A \\sim N1-C1B \\sim N1-C1C
 with sigma of 0.02
 C19-C1C \\sim C1C-C1B \\sim C1B-C1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C1 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C2 \\sim C17 \\sim C18:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C00L \\sim C00M \\sim C00N \\sim C00Q \\sim C00S \\sim C00T \\sim C00U \\sim
C00V \\sim C00W \\sim C00Z \\sim C010 \\sim C011 \\sim C014 \\sim C015 \\sim
C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01B \\sim C01C \\sim C01D \\sim
C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim C01L \\sim C01M \\sim
C01O \\sim C01P \\sim C01Q \\sim C01T \\sim C01U \\sim C01Z \\sim C021 \\sim
C023 \\sim C46 \\sim C48 \\sim C77 \\sim C33 \\sim C35 \\sim C39 \\sim C37
\\sim C44 \\sim C52 \\sim C62 \\sim C8 \\sim C16 \\sim C3 \\sim C4 \\sim C5
\\sim C6 \\sim C7 \\sim C1 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C2 \\sim C17 \\sim C18 \\sim C19 \\sim C1A \\sim C1B
\\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G \\sim C1H \\sim C1I \\sim C1J
\\sim C1K \\sim C1L \\sim C1M \\sim C1N \\sim C1O: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N1 \\sim C19 \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim
C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L \\sim C1M \\sim C1N \\sim
C1O: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N86 \\sim C00L \\sim C014 \\sim C01L \\sim C01B \\sim C8 \\sim C01G \\sim C01P
\\sim C01O \\sim C01F \\sim C01E \\sim C021 \\sim C00W \\sim C46 \\sim C77
\\sim C48: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C00Q \\sim N00R \\sim C01Q \\sim C00T \\sim C01M \\sim C33 \\sim C01Z \\sim
C010 \\sim C01I \\sim C39 \\sim C52 \\sim C019 \\sim C37 \\sim C35 \\sim C016
\\sim C44 \\sim C62: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Br0A \\sim Br0K: within 4.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 4.7A
Uanis(C1C) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq,
Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I)
\\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(C1L) \\sim Ueq,
Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C1O) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(N1) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq,
Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I)
\\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(C1L) \\sim Ueq,
Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C1O) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1F) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1N) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00T) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1C, N1, C19, C1A, C1B, C1D, C1E, C1F, C1G, C1H, C1I, C1J, C1K, C1L, C1M, C1N,
  C1O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C19, C1A, C1B, C1C, C1D, C1E, C1F, C1G, C1H, C1I, C1J, C1K, C1L, C1M, C1N,
  C1O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C19, C1A, C1B, C1C, H19A, H19B, C1D, H1AA, H1AB, C1E, H1BA, H1BB, C1F,
 H1CA, H1CB, C1G, H1DA, H1DB, C1H, H1EA, H1EB, C1I, H1FA, H1FB, C1J, H1GA, H1GB,
  C1K, H1HA, H1HB, C1L, H1IA, H1IB, C1M, H1JA, H1JB, C1N, H1KA, H1KB, C1O, H1LA,
  H1LB, H1LC, H1MA, H1MB, H1MC, H1NA, H1NB, H1NC, H1OA, H1OB, H1OC
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C3, C4, C5, C6, C7, C1, C9, C10, C11, C12, C13, C14, C15, C2, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N86, C00L, C014, C01L, C01G, C8, C01B, C01P, C01E, C01F, C01O, C46, C00W,
 C021, C48, C77, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C6, C4, C3, C5, C10, C1, C7, C9, C14, C12, C11, C13, C18, C2, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C4, C5, C6, H3A, H3B, C7, H4A, H4B, C1, H5A, H5B, C9, H6A, H6B, C10, H7A,
 H7B, C11, H1A, H1B, C12, H9A, H9B, C13, H10A, H10B, C14, H11A, H11B, C15, H12A,
  H12B, C2, H13A, H13B, C17, H14A, H14B, C18, H15A, H15B, H15C, H2A, H2B, H2C,
 H17A, H17B, H17C, H18A, H18B, H18C, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C021, C00L, C014, N86, C01L, C8, C01B, C01G, C01P, C01F, C01O, C01E, C00W,
 C46, C77, C16, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N86, C00L, H00M, H00N, C014, H01V, H01W, C01L, C01G, C8, C01B, H2, HG, C01P,
 H1, HE, C01E, C01F, H8A, H8B, H01X, H01Y, C01O, H4, HJ, HK, H01Z, HC, C46, H01,
  HD, C00W, H3, HI, C021, H46, C48, H00O, H00P, C77, H02D, H02E, C16, H48A,
 H48B, H48C, H77A, H77B, H77C, H16A, H16B, H16C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N86, C00L, C014, C01L, C01B, C8, C01G, C01P, C01O, C01F, C01E, C021, C00W,
 C46, C77, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N00P, C00M, C017, C00U, C00V, C00Z, C01D, C00N, C00S, C018, C023, C01H, C01C,
 C01T, C015, C011, C01U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N00R, C00Q, H00Q, H00R, C01Q, C00T, C01M, C33, H9, HL, C01Z, H00S, H00T, C010,
  C01I, H8, HH, H33A, H33B, C39, H10, HM, C52, H5, H, C019, H7, HF, C37, H39A,
 H39B, C35, H52A, H52B, H52C, C016, H019, H37A, H37B, C44, H35A, H35B, C62, H6,
 HA, HB, H44A, H44B, H44C, H62A, H62B, H62C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N00P, C00M, H00A, H00B, C017, C00U, C00V, C00Z, H01G, H01H, C01D, H00G, H00H,
 C00N, H00I, H00J, C00S, H00K, H00L, C018, H01M, H01N, C023, H00C, H00D, C01H,
 H00E, H00F, C01C, H01I, H01J, C01T, H02A, H02B, H02C, H01O, H01P, C015, C011,
 H01K, H01L, H01Q, H01R, C01U, H01D, H01E, H01F, H01A, H01B, H01C, H01S, H01T,
 H01U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N2(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 C1(0.5) H1A(0.5) H1B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 H15C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) N1(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C1C(0.5)
 H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5)
 C1F(0.5) H1FA(0.5) H1FB(0.5) C1G(0.5) H1GA(0.5) H1GB(0.5) C1H(0.5) H1HA(0.5)
 H1HB(0.5) C1I(0.5) H1IA(0.5) H1IB(0.5) C1J(0.5) H1JA(0.5) H1JB(0.5) C1K(0.5)
 H1KA(0.5) H1KB(0.5) C1L(0.5) H1LA(0.5) H1LB(0.5) H1LC(0.5) C1M(0.5) H1MA(0.5)
 H1MB(0.5) H1MC(0.5) C1N(0.5) H1NA(0.5) H1NB(0.5) H1NC(0.5) C1O(0.5) H1OA(0.5)
 H1OB(0.5) H1OC(0.5) O2(0.5) H2D(0.5) H2E(0.5) O3(0.5) H3C(0.5) H3D(0.5)
 O4(0.5) H4C(0.5) H4D(0.5)
6.a Riding coordinates:
 C01P(H4,HJ,HK), C16(H16A,H16B,H16C), C1(H1A,H1B), C13(H13A,H13B), C15(H15A,
 H15B,H15C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C1F(H1FA,H1FB), C1H(H1HA,H1HB), C1L(H1LA,H1LB,H1LC), C1N(H1NA,H1NB,H1NC),
 O1(H1C,H1D), O2(H2D,H2E), O3(H3C,H3D), O4(H4C,H4D)
6.b Secondary CH2 refined with riding coordinates:
 C00L(H00M,H00N), C00M(H00A,H00B), C00N(H00C,H00D), C00Q(H00Q,H00R), C00S(H00E,
 H00F), C00T(H00S,H00T), C00U(H00G,H00H), C00V(H00I,H00J), C00W(H00O,H00P),
 C00Z(H00K,H00L), C010(H5,H), C014(H01V,H01W), C017(H01G,H01H), C018(H01I,H01J),
  C01B(H01X,H01Y), C01C(H01K,H01L), C01D(H01M,H01N), C01E(H01Z,HC), C01F(H01,
 HD), C01G(H1,HE), C01H(H01O,H01P), C01I(H7,HF), C01L(H2,HG), C01M(H8,HH),
 C01O(H3,HI), C01Q(H9,HL), C01T(H01Q,H01R), C01Z(H10,HM), C021(H02D,H02E),
 C33(H33A,H33B), C35(H35A,H35B), C39(H39A,H39B), C37(H37A,H37B), C8(H8A,H8B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C19(H19A,H19B),
  C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,
 H1EB), C1G(H1GA,H1GB), C1I(H1IA,H1IB), C1J(H1JA,H1JB), C1K(H1KA,H1KB)
6.c Aromatic/amide H refined with riding coordinates:
 C019(H019), C46(H46)
6.d Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H6,HA,HB), C01U(H01S,H01T,
 H01U), C023(H02A,H02B,H02C), C48(H48A,H48B,H48C), C77(H77A,H77B,H77C),
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C), C1M(H1MA,H1MB,
 H1MC), C1O(H1OA,H1OB,H1OC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 0.23417(7) 0.76481(6) 0.84887(5) 0.0631(4) Uani 1 1 d . . . . .
Pb02 Pb 0.23528(7) 0.76597(6) 0.65104(5) 0.0628(4) Uani 1 1 d . . . . .
Pb03 Pb 0.26671(7) 0.73334(6) 0.24996(6) 0.0644(4) Uani 1 1 d . . . . .
Pb04 Pb 0.26263(7) 0.74961(6) 0.44785(5) 0.0637(4) Uani 1 1 d . . . . .
Pb05 Pb 0.25036(7) 0.73755(7) 1.05206(6) 0.0638(4) Uani 1 1 d . . . . .
Br06 Br 0.2655(2) 0.88959(18) 0.93492(18) 0.0830(10) Uani 1 1 d . . . . .
Br07 Br 0.3746(2) 0.79757(18) 0.73055(18) 0.0834(10) Uani 1 1 d . . . . .
Br08 Br 0.2767(2) 0.89985(17) 0.52520(17) 0.0821(10) Uani 1 1 d . . . . .
Br09 Br 0.2028(2) 0.62523(18) 0.76958(18) 0.0844(10) Uani 1 1 d . . . . .
Br0A Br 0.10052(19) 0.72314(19) 0.97436(17) 0.0826(10) Uani 1 1 d . U . . .
Br0B Br 0.3473(2) 0.65642(19) 0.56444(17) 0.0865(10) Uani 1 1 d . . . . .
Br0C Br 0.11014(19) 0.73490(18) 0.56486(17) 0.0802(10) Uani 1 1 d . . . . .
Br0D Br 0.3729(2) 0.8081(2) 1.11970(16) 0.0846(10) Uani 1 1 d . . . . .
Br0E Br 0.1309(2) 0.7813(2) 0.17554(19) 0.0969(12) Uani 1 1 d . . . . .
Br0F Br 0.3437(2) 0.6532(2) 0.93563(17) 0.0873(10) Uani 1 1 d . . . . .
Br0G Br 0.4150(2) 0.73403(19) 0.3482(2) 0.0954(11) Uani 1 1 d . . . . .
Br0H Br 0.2189(2) 0.86895(18) 0.32476(19) 0.0996(13) Uani 1 1 d . . . . .
Br0I Br 0.2664(2) 0.5852(2) 1.1521(2) 0.0960(11) Uani 1 1 d . . . . .
Br0J Br 0.1919(2) 0.62753(18) 0.38006(16) 0.0849(10) Uani 1 1 d . . . . .
Br0K Br 0.1339(3) 0.8663(2) 0.7503(2) 0.1133(13) Uani 1 1 d . U . . .
C00L C 0.4524(18) 1.1181(17) 0.8054(16) 0.084(6) Uani 1 1 d . U . . .
H00M H 0.453282 1.162732 0.767143 0.101 Uiso 1 1 calc R U . . .
H00N H 0.500529 1.122723 0.827300 0.101 Uiso 1 1 calc R U . . .
C00M C 0.4007(16) 0.5017(15) 0.7370(14) 0.066(5) Uani 1 1 d . U . . .
H00A H 0.363209 0.509328 0.778570 0.079 Uiso 1 1 calc R U . . .
H00B H 0.389090 0.545173 0.700552 0.079 Uiso 1 1 calc R U . . .
C00N C 0.4505(18) 0.4528(15) 0.8775(13) 0.077(5) Uani 1 1 d . U . . .
H00C H 0.397028 0.433841 0.873189 0.092 Uiso 1 1 calc R U . . .
H00D H 0.444101 0.509498 0.885482 0.092 Uiso 1 1 calc R U . . .
N00P N 0.4896(12) 0.5102(11) 0.7510(10) 0.054(4) Uani 1 1 d . . . . .
C00Q C -0.1188(17) 0.5495(17) 0.6945(16) 0.083(6) Uani 1 1 d . U . . .
H00Q H -0.122700 0.504012 0.669303 0.100 Uiso 1 1 calc R U . . .
H00R H -0.162324 0.543635 0.733819 0.100 Uiso 1 1 calc R U . . .
N00R N -0.0374(14) 0.5390(13) 0.7232(12) 0.072(5) Uani 1 1 d . U . . .
C00S C 0.5482(18) 0.5480(17) 0.6200(13) 0.074(5) Uani 1 1 d . U . . .
H00E H 0.492052 0.552090 0.610455 0.089 Uiso 1 1 calc R U . . .
H00F H 0.565439 0.602484 0.623453 0.089 Uiso 1 1 calc R U . . .
C00T C 0.0311(19) 0.541(2) 0.6638(17) 0.101(6) Uani 1 1 d . U . . .
H00S H 0.027779 0.593789 0.634452 0.121 Uiso 1 1 calc R U . . .
H00T H 0.082594 0.538929 0.682207 0.121 Uiso 1 1 calc R U . . .
C00U C 0.5085(17) 0.4478(15) 0.8102(13) 0.072(6) Uani 1 1 d . U . . .
H00G H 0.564155 0.454928 0.818027 0.086 Uiso 1 1 calc R U . . .
H00H H 0.505810 0.393491 0.797480 0.086 Uiso 1 1 calc R U . . .
C00V C 0.5543(17) 0.4897(16) 0.6887(13) 0.071(5) Uani 1 1 d . U . . .
H00I H 0.608899 0.492662 0.700823 0.085 Uiso 1 1 calc R U . . .
H00J H 0.547096 0.433786 0.681434 0.085 Uiso 1 1 calc R U . . .
C00W C 0.638(2) 0.9675(19) 0.6535(17) 0.106(6) Uani 1 1 d . U . . .
H00O H 0.679495 0.970583 0.682926 0.127 Uiso 1 1 calc R U . . .
H00P H 0.638894 1.017679 0.620580 0.127 Uiso 1 1 calc R U . . .
C00Z C 0.4969(16) 0.5911(14) 0.7640(14) 0.068(5) Uani 1 1 d . U . . .
H00K H 0.455540 0.600784 0.802591 0.082 Uiso 1 1 calc R U . . .
H00L H 0.484702 0.628506 0.723676 0.082 Uiso 1 1 calc R U . . .
C010 C 0.034(2) 0.475(2) 0.6193(17) 0.106(6) Uani 1 1 d . U . . .
H5 H -0.022339 0.465482 0.613515 0.127 Uiso 1 1 calc R U . . .
H H 0.054357 0.425188 0.644346 0.127 Uiso 1 1 calc R U . . .
C011 C 0.6001(18) 0.5723(18) 0.4938(13) 0.085(7) Uani 1 1 d . U . . .
H01A H 0.648007 0.561937 0.461755 0.127 Uiso 1 1 calc R U . . .
H01B H 0.599025 0.628282 0.501895 0.127 Uiso 1 1 calc R U . . .
H01C H 0.551848 0.562407 0.474677 0.127 Uiso 1 1 calc R U . . .
C014 C 0.3767(19) 1.1303(17) 0.8578(17) 0.090(6) Uani 1 1 d . U . . .
H01V H 0.327892 1.118388 0.839488 0.109 Uiso 1 1 calc R U . . .
H01W H 0.379734 1.092814 0.900336 0.109 Uiso 1 1 calc R U . . .
C015 C 0.420(2) 0.4005(18) 1.0048(15) 0.100(8) Uani 1 1 d . U . . .
H01D H 0.375623 0.365878 1.002275 0.150 Uiso 1 1 calc R U . . .
H01E H 0.399071 0.455570 1.007204 0.150 Uiso 1 1 calc R U . . .
H01F H 0.444602 0.380638 1.045416 0.150 Uiso 1 1 calc R U . . .
C016 C 0.1704(18) 0.482(2) 0.5590(19) 0.134(10) Uani 1 1 d D U . . .
H6 H 0.202969 0.519536 0.524810 0.201 Uiso 1 1 calc R U . . .
HA H 0.190450 0.426996 0.555825 0.201 Uiso 1 1 calc R U . . .
HB H 0.173856 0.494859 0.604380 0.201 Uiso 1 1 calc R U . . .
C017 C 0.3847(16) 0.4217(16) 0.7165(15) 0.073(5) Uani 1 1 d . U . . .
H01G H 0.401465 0.377109 0.749883 0.087 Uiso 1 1 calc R U . . .
H01H H 0.415746 0.416465 0.671401 0.087 Uiso 1 1 calc R U . . .
C018 C 0.5831(17) 0.6134(15) 0.7809(15) 0.074(5) Uani 1 1 d . U . . .
H01I H 0.592713 0.580936 0.824403 0.088 Uiso 1 1 calc R U . . .
H01J H 0.625519 0.598289 0.744974 0.088 Uiso 1 1 calc R U . . .
C019 C 0.0850(18) 0.490(2) 0.5467(19) 0.115(7) Uani 1 1 d D U . . .
H019 H 0.065769 0.501015 0.504207 0.138 Uiso 1 1 calc R U . . .
C01B C 0.390(2) 1.0241(19) 0.7404(17) 0.102(6) Uani 1 1 d . U . . .
H01X H 0.339523 1.020793 0.773046 0.123 Uiso 1 1 calc R U . . .
H01Y H 0.399406 0.971985 0.722919 0.123 Uiso 1 1 calc R U . . .
C01C C 0.6022(19) 0.5138(18) 0.5638(13) 0.081(5) Uani 1 1 d . U . . .
H01K H 0.583897 0.459978 0.559858 0.097 Uiso 1 1 calc R U . . .
H01L H 0.657910 0.508015 0.574481 0.097 Uiso 1 1 calc R U . . .
C01D C 0.2936(17) 0.4175(16) 0.7135(15) 0.078(5) Uani 1 1 d . U . . .
H01M H 0.276966 0.461433 0.679452 0.094 Uiso 1 1 calc R U . . .
H01N H 0.262419 0.423770 0.758353 0.094 Uiso 1 1 calc R U . . .
C01E C 0.523(2) 0.9724(19) 0.8827(17) 0.111(7) Uani 1 1 d . U . . .
H01Z H 0.522470 1.027410 0.894634 0.134 Uiso 1 1 calc R U . . .
HC H 0.576558 0.962605 0.856382 0.134 Uiso 1 1 calc R U . . .
C01F C 0.556(2) 0.9588(19) 0.6963(17) 0.099(6) Uani 1 1 d . U . . .
H01 H 0.555450 0.910504 0.731104 0.119 Uiso 1 1 calc R U . . .
HD H 0.514313 0.953602 0.667415 0.119 Uiso 1 1 calc R U . . .
C01G C 0.456(2) 0.9678(18) 0.8361(17) 0.105(7) Uani 1 1 d . U . . .
H1 H 0.463238 0.916628 0.816961 0.126 Uiso 1 1 calc R U . . .
HE H 0.402587 0.968006 0.864225 0.126 Uiso 1 1 calc R U . . .
C01H C 0.4832(19) 0.3997(16) 0.9411(14) 0.082(6) Uani 1 1 d . U . . .
H01O H 0.494262 0.343782 0.931904 0.098 Uiso 1 1 calc R U . . .
H01P H 0.533990 0.421770 0.948761 0.098 Uiso 1 1 calc R U . . .
C01I C 0.045(2) 0.4401(19) 0.8043(18) 0.112(7) Uani 1 1 d . U . . .
H7 H 0.091683 0.441314 0.767820 0.134 Uiso 1 1 calc R U . . .
HF H 0.051743 0.482262 0.832237 0.134 Uiso 1 1 calc R U . . .
C01L C 0.372(2) 1.2119(18) 0.8719(18) 0.097(6) Uani 1 1 d . U . . .
H2 H 0.363010 1.248352 0.830047 0.116 Uiso 1 1 calc R U . . .
HG H 0.423677 1.225252 0.884356 0.116 Uiso 1 1 calc R U . . .
C01M C -0.039(2) 0.4588(18) 0.7701(17) 0.105(7) Uani 1 1 d . U . . .
H8 H -0.046604 0.415111 0.743961 0.126 Uiso 1 1 calc R U . . .
HH H -0.085160 0.459293 0.806795 0.126 Uiso 1 1 calc R U . . .
C01O C 0.381(2) 1.094(2) 0.6791(17) 0.108(6) Uani 1 1 d . U . . .
H3 H 0.366601 1.145466 0.697025 0.130 Uiso 1 1 calc R U . . .
HI H 0.433352 1.101060 0.648813 0.130 Uiso 1 1 calc R U . . .
C01P C 0.307(2) 1.2261(19) 0.9269(18) 0.109(8) Uani 1 1 d . U . . .
H4 H 0.291907 1.283458 0.922720 0.164 Uiso 1 1 d R U . . .
HJ H 0.325627 1.208907 0.970730 0.164 Uiso 1 1 d R U . . .
HK H 0.260097 1.195148 0.923920 0.164 Uiso 1 1 d R U . . .
C01Q C -0.1364(18) 0.6243(19) 0.6496(17) 0.091(6) Uani 1 1 d . U . . .
H9 H -0.130333 0.670417 0.673537 0.110 Uiso 1 1 calc R U . . .
HL H -0.095171 0.628984 0.608631 0.110 Uiso 1 1 calc R U . . .
C01T C 0.5905(18) 0.7014(16) 0.7862(16) 0.082(6) Uani 1 1 d . U . . .
H01Q H 0.547657 0.716749 0.821763 0.099 Uiso 1 1 calc R U . . .
H01R H 0.581679 0.733869 0.742549 0.099 Uiso 1 1 calc R U . . .
C01U C 0.6714(19) 0.7221(19) 0.8032(18) 0.108(8) Uani 1 1 d . U . . .
H01S H 0.711548 0.724768 0.762287 0.161 Uiso 1 1 calc R U . . .
H01T H 0.687911 0.680530 0.838384 0.161 Uiso 1 1 calc R U . . .
H01U H 0.666770 0.774187 0.819692 0.161 Uiso 1 1 calc R U . . .
C01Z C -0.2148(19) 0.632(2) 0.6276(17) 0.099(6) Uani 1 1 d . U . . .
H10 H -0.255005 0.636464 0.668218 0.119 Uiso 1 1 calc R U . . .
HM H -0.224461 0.580445 0.612028 0.119 Uiso 1 1 calc R U . . .
C021 C 0.317(2) 1.075(2) 0.6390(18) 0.117(7) Uani 1 1 d . U . . .
H02D H 0.264091 1.075536 0.667674 0.140 Uiso 1 1 calc R U . . .
H02E H 0.327734 1.019639 0.627328 0.140 Uiso 1 1 calc R U . . .
C023 C 0.2765(19) 0.3319(17) 0.6932(16) 0.094(7) Uani 1 1 d . U . . .
H02A H 0.311485 0.323950 0.650977 0.141 Uiso 1 1 calc R U . . .
H02B H 0.220193 0.330418 0.686482 0.141 Uiso 1 1 calc R U . . .
H02C H 0.287580 0.289039 0.729565 0.141 Uiso 1 1 calc R U . . .
C46 C 0.513(2) 0.910(2) 0.951(2) 0.120(7) Uani 1 1 d . U . . .
H46 H 0.505149 0.925157 0.994831 0.144 Uiso 1 1 calc R U . . .
C48 C 0.515(2) 0.8326(19) 0.940(2) 0.138(10) Uani 1 1 d . U . . .
H48A H 0.524574 0.830782 0.890639 0.207 Uiso 1 1 calc R U . . .
H48B H 0.464071 0.807632 0.959487 0.207 Uiso 1 1 calc R U . . .
H48C H 0.559025 0.803396 0.960689 0.207 Uiso 1 1 calc R U . . .
C77 C 0.657(2) 0.892(2) 0.6137(19) 0.133(9) Uani 1 1 d . U . . .
H77A H 0.706289 0.900533 0.581426 0.200 Uiso 1 1 calc R U . . .
H77B H 0.612070 0.885189 0.589096 0.200 Uiso 1 1 calc R U . . .
H77C H 0.663306 0.843330 0.646293 0.200 Uiso 1 1 calc R U . . .
C33 C -0.029(2) 0.6079(19) 0.7591(17) 0.100(7) Uani 1 1 d . U . . .
H33A H 0.025120 0.603577 0.772593 0.119 Uiso 1 1 calc R U . . .
H33B H -0.030813 0.657263 0.725504 0.119 Uiso 1 1 calc R U . . .
C35 C -0.067(2) 0.681(2) 0.8610(18) 0.112(7) Uani 1 1 d . U . . .
H35A H -0.050953 0.731494 0.830349 0.134 Uiso 1 1 calc R U . . .
H35B H -0.019871 0.660941 0.883335 0.134 Uiso 1 1 calc R U . . .
C39 C -0.086(2) 0.6208(19) 0.8188(18) 0.104(6) Uani 1 1 d . U . . .
H39A H -0.092874 0.568520 0.848741 0.124 Uiso 1 1 calc R U . . .
H39B H -0.138532 0.636664 0.803763 0.124 Uiso 1 1 calc R U . . .
C37 C 0.043(2) 0.359(2) 0.8483(19) 0.122(7) Uani 1 1 d . U . . .
H37A H -0.003237 0.359719 0.885369 0.147 Uiso 1 1 calc R U . . .
H37B H 0.030651 0.318234 0.820301 0.147 Uiso 1 1 calc R U . . .
C44 C 0.115(2) 0.330(2) 0.879(2) 0.150(10) Uani 1 1 d . U . . .
H44A H 0.162475 0.336053 0.844570 0.224 Uiso 1 1 calc R U . . .
H44B H 0.109426 0.273174 0.898802 0.224 Uiso 1 1 calc R U . . .
H44C H 0.120681 0.361664 0.915299 0.224 Uiso 1 1 calc R U . . .
C52 C -0.232(2) 0.698(2) 0.5731(18) 0.115(9) Uani 1 1 d . U . . .
H52A H -0.184597 0.707619 0.538850 0.172 Uiso 1 1 calc R U . . .
H52B H -0.247007 0.747644 0.593200 0.172 Uiso 1 1 calc R U . . .
H52C H -0.277060 0.683693 0.551772 0.172 Uiso 1 1 calc R U . . .
C62 C -0.135(3) 0.702(2) 0.916(2) 0.140(10) Uani 1 1 d . U . . .
H62A H -0.166563 0.749073 0.897904 0.210 Uiso 1 1 calc R U . . .
H62B H -0.112326 0.715278 0.955308 0.210 Uiso 1 1 calc R U . . .
H62C H -0.170497 0.656516 0.931030 0.210 Uiso 1 1 calc R U . . .
C8 C 0.539(2) 1.0380(17) 0.7314(16) 0.090(6) Uani 1 1 d . U . . .
H8A H 0.582656 1.042641 0.758706 0.108 Uiso 1 1 calc R U . . .
H8B H 0.541515 1.085363 0.695533 0.108 Uiso 1 1 calc R U . . .
N86 N 0.4599(14) 1.0400(12) 0.7765(12) 0.070(4) Uani 1 1 d . U . . .
C16 C 0.315(2) 1.137(2) 0.5703(19) 0.138(10) Uani 1 1 d . U . . .
H16A H 0.361048 1.125974 0.536760 0.207 Uiso 1 1 d R U . . .
H16B H 0.317368 1.191554 0.580740 0.207 Uiso 1 1 d R U . . .
H16C H 0.264978 1.131294 0.551960 0.207 Uiso 1 1 d R U . . .
N2 N -0.004(3) 0.996(3) 0.9877(19) 0.137(10) Uani 0.5 1 d D U P A -1
C3 C -0.026(4) 0.923(3) 1.044(2) 0.158(13) Uani 0.5 1 d D U P A -1
H3A H -0.070798 0.895362 1.030841 0.190 Uiso 0.5 1 calc R U P A -1
H3B H 0.020650 0.885570 1.043129 0.190 Uiso 0.5 1 calc R U P A -1
C4 C 0.030(4) 1.059(3) 1.024(4) 0.146(12) Uani 0.5 1 d D U P A -1
H4A H 0.033664 1.111442 0.993672 0.176 Uiso 0.5 1 calc R U P A -1
H4B H -0.006533 1.066432 1.065786 0.176 Uiso 0.5 1 calc R U P A -1
C5 C 0.056(4) 0.992(3) 0.921(2) 0.155(13) Uani 0.5 1 d D U P A -1
H5A H 0.098947 0.952063 0.931384 0.186 Uiso 0.5 1 calc R U P A -1
H5B H 0.027243 0.973214 0.887383 0.186 Uiso 0.5 1 calc R U P A -1
C6 C -0.084(3) 1.028(3) 0.962(3) 0.146(13) Uani 0.5 1 d D U P A -1
H6A H -0.122372 1.041767 1.001250 0.175 Uiso 0.5 1 calc R U P A -1
H6B H -0.073203 1.077996 0.929976 0.175 Uiso 0.5 1 calc R U P A -1
C7 C -0.052(5) 0.939(4) 1.118(2) 0.161(13) Uani 0.5 1 d D U P A -1
H7A H -0.003321 0.937079 1.141032 0.193 Uiso 0.5 1 calc R U P A -1
H7B H -0.077286 0.993014 1.118351 0.193 Uiso 0.5 1 calc R U P A -1
C1 C 0.115(4) 1.034(4) 1.042(4) 0.146(13) Uani 0.5 1 d D U P A -1
H1A H 0.107257 0.979580 1.069063 0.175 Uiso 0.5 1 d R U P A -1
H1B H 0.156866 1.029119 1.002853 0.175 Uiso 0.5 1 d R U P A -1
C9 C 0.095(5) 1.073(4) 0.889(2) 0.156(13) Uani 0.5 1 d D U P A -1
H9A H 0.145470 1.078187 0.908034 0.188 Uiso 0.5 1 calc R U P A -1
H9B H 0.058163 1.118354 0.900967 0.188 Uiso 0.5 1 calc R U P A -1
C10 C -0.127(4) 0.971(4) 0.926(5) 0.148(13) Uani 0.5 1 d D U P A -1
H10A H -0.129188 0.916277 0.953236 0.177 Uiso 0.5 1 calc R U P A -1
H10B H -0.095890 0.966130 0.880885 0.177 Uiso 0.5 1 calc R U P A -1
C11 C -0.111(5) 0.875(4) 1.156(3) 0.161(14) Uani 0.5 1 d D U P A -1
H11A H -0.157486 0.875282 1.131664 0.193 Uiso 0.5 1 calc R U P A -1
H11B H -0.083951 0.821005 1.156675 0.193 Uiso 0.5 1 calc R U P A -1
C12 C 0.139(4) 1.084(4) 1.094(4) 0.146(13) Uani 0.5 1 d D U P A -1
H12A H 0.132300 1.142217 1.076624 0.176 Uiso 0.5 1 calc R U P A -1
H12B H 0.101817 1.072867 1.137490 0.176 Uiso 0.5 1 calc R U P A -1
C13 C 0.113(6) 1.077(4) 0.811(2) 0.157(13) Uani 0.5 1 d D U P A -1
H13A H 0.113142 1.027161 0.790432 0.189 Uiso 0.5 1 d R U P A -1
H13B H 0.060512 1.104921 0.808542 0.189 Uiso 0.5 1 d R U P A -1
C14 C -0.213(3) 1.003(5) 0.918(4) 0.150(13) Uani 0.5 1 d D U P A -1
H14A H -0.250506 0.982354 0.959270 0.180 Uiso 0.5 1 calc R U P A -1
H14B H -0.214561 1.062195 0.913362 0.180 Uiso 0.5 1 calc R U P A -1
C15 C -0.141(6) 0.888(5) 1.230(3) 0.160(16) Uani 0.5 1 d D U P A -1
H15A H -0.107686 0.841277 1.245216 0.239 Uiso 0.5 1 d R U P A -1
H15B H -0.197116 0.879017 1.249896 0.239 Uiso 0.5 1 d R U P A -1
H15C H -0.122326 0.936127 1.243706 0.239 Uiso 0.5 1 d R U P A -1
C2 C 0.226(4) 1.066(4) 1.107(4) 0.144(15) Uani 0.5 1 d D U P A -1
H2A H 0.233199 1.078580 1.151523 0.215 Uiso 0.5 1 d R U P A -1
H2B H 0.262619 1.097260 1.071504 0.215 Uiso 0.5 1 d R U P A -1
H2C H 0.236809 1.008420 1.105553 0.215 Uiso 0.5 1 d R U P A -1
C17 C 0.148(6) 1.157(4) 0.776(3) 0.156(16) Uani 0.5 1 d D U P A -1
H17A H 0.116414 1.201962 0.793711 0.234 Uiso 0.5 1 d R U P A -1
H17B H 0.147053 1.162012 0.726811 0.234 Uiso 0.5 1 d R U P A -1
H17C H 0.203594 1.159222 0.784361 0.234 Uiso 0.5 1 d R U P A -1
C18 C -0.242(4) 0.977(5) 0.856(3) 0.151(15) Uani 0.5 1 d D U P A -1
H18A H -0.277855 1.017546 0.834444 0.226 Uiso 0.5 1 d R U P A -1
H18B H -0.270365 0.926786 0.870944 0.226 Uiso 0.5 1 d R U P A -1
H18C H -0.194565 0.968036 0.822854 0.226 Uiso 0.5 1 d R U P A -1
N1 N -0.003(3) 1.001(2) 0.4835(16) 0.125(8) Uani 0.5 1 d D U P B -1
C19 C -0.015(3) 1.059(3) 0.418(3) 0.131(10) Uani 0.5 1 d D U P B -1
H19A H -0.064822 1.044186 0.402382 0.157 Uiso 0.5 1 calc R U P B -1
H19B H -0.023893 1.113987 0.429603 0.157 Uiso 0.5 1 calc R U P B -1
C1A C 0.055(3) 1.035(3) 0.524(4) 0.131(10) Uani 0.5 1 d D U P B -1
H1AA H 0.057909 0.996989 0.566955 0.157 Uiso 0.5 1 calc R U P B -1
H1AB H 0.109679 1.035946 0.497606 0.157 Uiso 0.5 1 calc R U P B -1
C1B C -0.083(3) 0.982(3) 0.533(2) 0.130(10) Uani 0.5 1 d D U P B -1
H1BA H -0.101979 1.030996 0.553360 0.156 Uiso 0.5 1 calc R U P B -1
H1BB H -0.124217 0.967885 0.507373 0.156 Uiso 0.5 1 calc R U P B -1
C1C C 0.031(3) 0.920(3) 0.461(3) 0.122(9) Uani 0.5 1 d D U P B -1
H1CA H 0.086647 0.928905 0.437665 0.147 Uiso 0.5 1 calc R U P B -1
H1CB H 0.033992 0.880731 0.502488 0.147 Uiso 0.5 1 calc R U P B -1
C1D C 0.054(4) 1.061(3) 0.357(2) 0.135(10) Uani 0.5 1 d D U P B -1
H1DA H 0.095002 1.019548 0.368635 0.162 Uiso 0.5 1 calc R U P B -1
H1DB H 0.032105 1.048816 0.317042 0.162 Uiso 0.5 1 calc R U P B -1
C1E C 0.032(4) 1.120(3) 0.543(3) 0.133(10) Uani 0.5 1 d D U P B -1
H1EA H 0.051417 1.160517 0.503700 0.159 Uiso 0.5 1 calc R U P B -1
H1EB H -0.026789 1.125551 0.552950 0.159 Uiso 0.5 1 calc R U P B -1
C1F C -0.070(4) 0.913(3) 0.590(2) 0.132(10) Uani 0.5 1 d D U P B -1
H1FA H -0.075559 0.861002 0.573565 0.158 Uiso 0.5 1 d R U P B -1
H1FB H -0.015409 0.914122 0.601815 0.158 Uiso 0.5 1 d R U P B -1
C1G C -0.017(4) 0.884(3) 0.414(3) 0.123(10) Uani 0.5 1 d D U P B -1
H1GA H -0.014276 0.919684 0.370129 0.148 Uiso 0.5 1 calc R U P B -1
H1GB H -0.074025 0.880107 0.435051 0.148 Uiso 0.5 1 calc R U P B -1
C1H C 0.092(4) 1.144(3) 0.341(3) 0.138(11) Uani 0.5 1 d D U P B -1
H1HA H 0.046872 1.184119 0.338389 0.166 Uiso 0.5 1 d R U P B -1
H1HB H 0.122412 1.155959 0.376669 0.166 Uiso 0.5 1 d R U P B -1
C1I C 0.070(4) 1.133(4) 0.605(3) 0.135(11) Uani 0.5 1 d D U P B -1
H1IA H 0.067032 1.083479 0.638383 0.162 Uiso 0.5 1 calc R U P B -1
H1IB H 0.128118 1.144887 0.590589 0.162 Uiso 0.5 1 calc R U P B -1
C1J C -0.132(3) 0.917(4) 0.654(2) 0.133(11) Uani 0.5 1 d D U P B -1
H1JA H -0.144564 0.974233 0.659394 0.160 Uiso 0.5 1 calc R U P B -1
H1JB H -0.182434 0.892204 0.649346 0.160 Uiso 0.5 1 calc R U P B -1
C1K C 0.018(3) 0.800(3) 0.403(4) 0.125(10) Uani 0.5 1 d D U P B -1
H1KA H 0.064969 0.804977 0.366555 0.150 Uiso 0.5 1 calc R U P B -1
H1KB H 0.035861 0.771617 0.444885 0.150 Uiso 0.5 1 calc R U P B -1
C1L C 0.142(4) 1.157(4) 0.270(3) 0.140(14) Uani 0.5 1 d D U P B -1
H1LA H 0.111539 1.140418 0.236994 0.211 Uiso 0.5 1 d R U P B -1
H1LB H 0.191559 1.124708 0.271574 0.211 Uiso 0.5 1 d R U P B -1
H1LC H 0.155009 1.214098 0.256904 0.211 Uiso 0.5 1 d R U P B -1
C1M C 0.030(5) 1.203(4) 0.640(3) 0.143(14) Uani 0.5 1 d D U P B -1
H1MA H 0.064435 1.249609 0.629093 0.214 Uiso 0.5 1 calc R U P B -1
H1MB H 0.021491 1.186272 0.689564 0.214 Uiso 0.5 1 calc R U P B -1
H1MC H -0.021964 1.216893 0.624556 0.214 Uiso 0.5 1 calc R U P B -1
C1N C -0.101(4) 0.874(5) 0.719(2) 0.137(13) Uani 0.5 1 d D U P B -1
H1NA H -0.051290 0.896885 0.726953 0.205 Uiso 0.5 1 d R U P B -1
H1NB H -0.090550 0.818415 0.711033 0.205 Uiso 0.5 1 d R U P B -1
H1NC H -0.142250 0.876175 0.758483 0.205 Uiso 0.5 1 d R U P B -1
C1O C -0.046(4) 0.749(3) 0.382(4) 0.126(13) Uani 0.5 1 d D U P B -1
H1OA H -0.052608 0.768497 0.334553 0.190 Uiso 0.5 1 calc R U P B -1
H1OB H -0.096945 0.755130 0.411344 0.190 Uiso 0.5 1 calc R U P B -1
H1OC H -0.028075 0.692812 0.386404 0.190 Uiso 0.5 1 calc R U P B -1
O1 O 0.0628(18) 0.5359(13) 0.9968(14) 0.160(12) Uani 1 1 d . . . C -1
H1C H 0.109340 0.511149 0.974934 0.239 Uiso 1 1 d R U . C -1
H1D H 0.048770 0.586449 0.993794 0.239 Uiso 1 1 d R U . C -1
O2 O 0.4679(18) 0.940(2) 0.5048(19) 0.073(11) Uani 0.5 1 d . . P . .
H2D H 0.478334 0.897277 0.514412 0.110 Uiso 0.5 1 d R U P . .
H2E H 0.417634 0.960407 0.512302 0.110 Uiso 0.5 1 d R U P . .
O3 O 0.215(3) 0.504(3) 0.927(2) 0.117(15) Uani 0.5 1 d . U P . .
H3C H 0.255218 0.532325 0.941794 0.176 Uiso 0.5 1 d R U P . .
H3D H 0.200188 0.522445 0.881804 0.176 Uiso 0.5 1 d R U P . .
O4 O 0.492(2) 0.793(2) 0.568(2) 0.106(14) Uani 0.5 1 d . U P . .
H4C H 0.463750 0.778964 0.613871 0.159 Uiso 0.5 1 d R U P . .
H4D H 0.469300 0.756504 0.549511 0.159 Uiso 0.5 1 d R U P . .


_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
Pb01 Br06 2.967(3) . ?
Pb01 Br07 3.035(4) . ?
Pb01 Br09 3.075(3) . ?
Pb01 Br0A 3.074(4) . ?
Pb01 Br0F 3.039(3) . ?
Pb01 Br0K 3.006(4) . ?
Pb02 Br07 3.075(3) . ?
Pb02 Br08 3.080(3) . ?
Pb02 Br09 3.041(4) . ?
Pb02 Br0B 3.040(4) . ?
Pb02 Br0C 2.972(3) . ?
Pb02 Br0K 3.014(4) . ?
Pb03 Br0D 3.014(4) 1_554 ?
Pb03 Br0E 2.874(3) . ?
Pb03 Br0H 2.875(4) . ?
Pb03 Br0J 3.009(3) . ?
Pb04 Br08 3.134(3) . ?
Pb04 Br0B 3.047(3) . ?
Pb04 Br0C 3.139(4) . ?
Pb04 Br0G 2.974(4) . ?
Pb04 Br0H 3.039(3) . ?
Pb04 Br0J 2.951(3) . ?
Pb05 Br06 3.135(4) . ?
Pb05 Br0A 3.133(3) . ?
Pb05 Br0D 2.953(3) . ?
Pb05 Br0E 3.045(4) 1_556 ?
Pb05 Br0F 3.044(4) . ?
Pb05 Br0I 2.980(3) . ?
C00L H00M 0.9700 . ?
C00L H00N 0.9700 . ?
C00L C014 1.52(4) . ?
C00L N86 1.48(3) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00M N00P 1.55(3) . ?
C00M C017 1.48(3) . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00N C00U 1.53(4) . ?
C00N C01H 1.57(3) . ?
N00P C00U 1.49(3) . ?
N00P C00V 1.57(3) . ?
N00P C00Z 1.41(3) . ?
C00Q H00Q 0.9700 . ?
C00Q H00R 0.9700 . ?
C00Q N00R 1.53(3) . ?
C00Q C01Q 1.45(4) . ?
N00R C00T 1.50(4) . ?
N00R C01M 1.49(3) . ?
N00R C33 1.45(3) . ?
C00S H00E 0.9700 . ?
C00S H00F 0.9700 . ?
C00S C00V 1.55(3) . ?
C00S C01C 1.47(4) . ?
C00T H00S 0.9700 . ?
C00T H00T 0.9700 . ?
C00T C010 1.49(4) . ?
C00U H00G 0.9700 . ?
C00U H00H 0.9700 . ?
C00V H00I 0.9700 . ?
C00V H00J 0.9700 . ?
C00W H00O 0.9700 . ?
C00W H00P 0.9700 . ?
C00W C01F 1.48(4) . ?
C00W C77 1.57(4) . ?
C00Z H00K 0.9700 . ?
C00Z H00L 0.9700 . ?
C00Z C018 1.58(3) . ?
C010 H5 0.9700 . ?
C010 H 0.9700 . ?
C010 C019 1.54(4) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C011 C01C 1.56(3) . ?
C014 H01V 0.9700 . ?
C014 H01W 0.9700 . ?
C014 C01L 1.41(4) . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C015 C01H 1.51(4) . ?
C016 H6 0.9600 . ?
C016 HA 0.9600 . ?
C016 HB 0.9600 . ?
C016 C019 1.460(19) . ?
C017 H01G 0.9700 . ?
C017 H01H 0.9700 . ?
C017 C01D 1.52(3) . ?
C018 H01I 0.9700 . ?
C018 H01J 0.9700 . ?
C018 C01T 1.48(3) . ?
C019 H019 0.9300 . ?
C01B H01X 0.9700 . ?
C01B H01Y 0.9700 . ?
C01B C01O 1.56(4) . ?
C01B N86 1.50(3) . ?
C01C H01K 0.9700 . ?
C01C H01L 0.9700 . ?
C01D H01M 0.9700 . ?
C01D H01N 0.9700 . ?
C01D C023 1.57(4) . ?
C01E H01Z 0.9700 . ?
C01E HC 0.9700 . ?
C01E C01G 1.55(4) . ?
C01E C46 1.56(4) . ?
C01F H01 0.9700 . ?
C01F HD 0.9700 . ?
C01F C8 1.56(4) . ?
C01G H1 0.9700 . ?
C01G HE 0.9700 . ?
C01G N86 1.54(3) . ?
C01H H01O 0.9700 . ?
C01H H01P 0.9700 . ?
C01I H7 0.9700 . ?
C01I HF 0.9700 . ?
C01I C01M 1.63(4) . ?
C01I C37 1.48(4) . ?
C01L H2 0.9700 . ?
C01L HG 0.9700 . ?
C01L C01P 1.44(4) . ?
C01M H8 0.9700 . ?
C01M HH 0.9700 . ?
C01O H3 0.9700 . ?
C01O HI 0.9700 . ?
C01O C021 1.49(4) . ?
C01P H4 0.9600 . ?
C01P HJ 0.9599 . ?
C01P HK 0.9603 . ?
C01Q H9 0.9700 . ?
C01Q HL 0.9700 . ?
C01Q C01Z 1.42(4) . ?
C01T H01Q 0.9700 . ?
C01T H01R 0.9700 . ?
C01T C01U 1.49(4) . ?
C01U H01S 0.9600 . ?
C01U H01T 0.9600 . ?
C01U H01U 0.9600 . ?
C01Z H10 0.9700 . ?
C01Z HM 0.9700 . ?
C01Z C52 1.47(4) . ?
C021 H02D 0.9700 . ?
C021 H02E 0.9700 . ?
C021 C16 1.57(4) . ?
C023 H02A 0.9600 . ?
C023 H02B 0.9600 . ?
C023 H02C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C48 1.32(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C39 1.43(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C39 1.47(4) . ?
C35 C62 1.51(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C44 1.45(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N86 1.47(4) . ?
C16 H16A 0.9603 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9601 . ?
N2 C3 1.522(14) . ?
N2 C4 1.525(14) . ?
N2 C5 1.528(14) . ?
N2 C6 1.523(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C7 1.516(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C1 1.518(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C9 1.517(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C10 1.514(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C11 1.512(13) . ?
C1 H1A 0.9702 . ?
C1 H1B 0.9697 . ?
C1 C12 1.515(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C13 1.518(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C14 1.520(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C15 1.501(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C2 1.506(13) . ?
C13 H13A 0.9701 . ?
C13 H13B 0.9701 . ?
C13 C17 1.502(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C18 1.501(13) . ?
C15 H15A 0.9598 . ?
C15 H15B 0.9602 . ?
C15 H15C 0.9597 . ?
C2 H2A 0.9598 . ?
C2 H2B 0.9603 . ?
C2 H2C 0.9600 . ?
C17 H17A 0.9602 . ?
C17 H17B 0.9597 . ?
C17 H17C 0.9601 . ?
C18 H18A 0.9602 . ?
C18 H18B 0.9593 . ?
C18 H18C 0.9599 . ?
N1 C19 1.520(14) . ?
N1 C1A 1.522(14) . ?
N1 C1B 1.523(14) . ?
N1 C1C 1.520(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C1D 1.511(13) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1E 1.517(13) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1F 1.513(13) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C1G 1.508(13) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C1H 1.511(13) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C1I 1.512(13) . ?
C1F H1FA 0.9698 . ?
C1F H1FB 0.9702 . ?
C1F C1J 1.508(13) . ?
C1G H1GA 0.9700 . ?
C1G H1GB 0.9700 . ?
C1G C1K 1.518(13) . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9697 . ?
C1H C1L 1.499(13) . ?
C1I H1IA 0.9700 . ?
C1I H1IB 0.9700 . ?
C1I C1M 1.503(13) . ?
C1J H1JA 0.9700 . ?
C1J H1JB 0.9700 . ?
C1J C1N 1.504(13) . ?
C1K H1KA 0.9700 . ?
C1K H1KB 0.9700 . ?
C1K C1O 1.504(13) . ?
C1L H1LA 0.9605 . ?
C1L H1LB 0.9598 . ?
C1L H1LC 0.9599 . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
C1N H1NA 0.9606 . ?
C1N H1NB 0.9599 . ?
C1N H1NC 0.9599 . ?
C1O H1OA 0.9600 . ?
C1O H1OB 0.9600 . ?
C1O H1OC 0.9600 . ?
O1 H1C 0.9302 . ?
O1 H1D 0.8501 . ?
O2 H2D 0.7279 . ?
O2 H2E 0.8768 . ?
O3 H3C 0.9398 . ?
O3 H3D 0.9565 . ?
O4 H4C 0.9586 . ?
O4 H4D 0.8696 . ?

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
Br06 Pb01 Br07 100.08(10) . . ?
Br06 Pb01 Br09 175.52(9) . . ?
Br06 Pb01 Br0A 79.73(9) . . ?
Br06 Pb01 Br0F 84.67(10) . . ?
Br06 Pb01 Br0K 100.21(11) . . ?
Br07 Pb01 Br09 82.31(9) . . ?
Br07 Pb01 Br0A 175.83(9) . . ?
Br07 Pb01 Br0F 91.34(10) . . ?
Br0A Pb01 Br09 97.60(10) . . ?
Br0F Pb01 Br09 91.50(10) . . ?
Br0F Pb01 Br0A 84.49(10) . . ?
Br0K Pb01 Br07 84.26(11) . . ?
Br0K Pb01 Br09 83.76(10) . . ?
Br0K Pb01 Br0A 99.89(12) . . ?
Br0K Pb01 Br0F 173.92(11) . . ?
Br07 Pb02 Br08 97.72(9) . . ?
Br09 Pb02 Br07 82.21(9) . . ?
Br09 Pb02 Br08 175.78(10) . . ?
Br0B Pb02 Br07 91.51(10) . . ?
Br0B Pb02 Br08 84.54(10) . . ?
Br0B Pb02 Br09 91.24(10) . . ?
Br0C Pb02 Br07 175.68(10) . . ?
Br0C Pb02 Br08 79.58(9) . . ?
Br0C Pb02 Br09 100.23(9) . . ?
Br0C Pb02 Br0B 84.90(10) . . ?
Br0C Pb02 Br0K 100.30(11) . . ?
Br0K Pb02 Br07 83.45(11) . . ?
Br0K Pb02 Br08 99.99(11) . . ?
Br0K Pb02 Br09 84.20(11) . . ?
Br0K Pb02 Br0B 173.61(9) . . ?
Br0E Pb03 Br0D 85.67(11) . 1_554 ?
Br0E Pb03 Br0H 86.87(10) . . ?
Br0E Pb03 Br0J 104.32(11) . . ?
Br0H Pb03 Br0D 104.46(11) . 1_554 ?
Br0H Pb03 Br0J 85.48(11) . . ?
Br0J Pb03 Br0D 166.45(11) . 1_554 ?
Br08 Pb04 Br0C 76.29(9) . . ?
Br0B Pb04 Br08 83.51(9) . . ?
Br0B Pb04 Br0C 81.98(10) . . ?
Br0G Pb04 Br08 108.97(10) . . ?
Br0G Pb04 Br0B 89.98(11) . . ?
Br0G Pb04 Br0C 169.92(9) . . ?
Br0G Pb04 Br0H 80.39(11) . . ?
Br0H Pb04 Br08 88.56(9) . . ?
Br0H Pb04 Br0B 164.85(11) . . ?
Br0H Pb04 Br0C 108.70(11) . . ?
Br0J Pb04 Br08 160.89(11) . . ?
Br0J Pb04 Br0B 107.65(10) . . ?
Br0J Pb04 Br0C 89.69(10) . . ?
Br0J Pb04 Br0G 86.96(11) . . ?
Br0J Pb04 Br0H 83.66(10) . . ?
Br0A Pb05 Br06 76.32(9) . . ?
Br0D Pb05 Br06 89.69(9) . . ?
Br0D Pb05 Br0A 161.11(10) . . ?
Br0D Pb05 Br0E 83.75(10) . 1_556 ?
Br0D Pb05 Br0F 107.42(11) . . ?
Br0D Pb05 Br0I 86.71(10) . . ?
Br0E Pb05 Br06 108.92(11) 1_556 . ?
Br0E Pb05 Br0A 88.80(10) 1_556 . ?
Br0F Pb05 Br06 81.78(10) . . ?
Br0F Pb05 Br0A 83.40(10) . . ?
Br0F Pb05 Br0E 164.93(11) . 1_556 ?
Br0I Pb05 Br06 169.67(10) . . ?
Br0I Pb05 Br0A 109.17(10) . . ?
Br0I Pb05 Br0E 80.32(11) . 1_556 ?
Br0I Pb05 Br0F 90.07(11) . . ?
Pb01 Br06 Pb05 82.16(9) . . ?
Pb01 Br07 Pb02 79.20(9) . . ?
Pb02 Br08 Pb04 80.42(8) . . ?
Pb02 Br09 Pb01 79.12(9) . . ?
Pb01 Br0A Pb05 80.52(9) . . ?
Pb02 Br0B Pb04 82.45(9) . . ?
Pb02 Br0C Pb04 82.03(9) . . ?
Pb05 Br0D Pb03 82.68(9) . 1_556 ?
Pb03 Br0E Pb05 83.43(10) . 1_554 ?
Pb01 Br0F Pb05 82.52(9) . . ?
Pb03 Br0H Pb04 83.54(9) . . ?
Pb04 Br0J Pb03 82.79(9) . . ?
Pb01 Br0K Pb02 80.64(10) . . ?
H00M C00L H00N 107.3 . . ?
C014 C00L H00M 108.1 . . ?
C014 C00L H00N 108.1 . . ?
N86 C00L H00M 108.1 . . ?
N86 C00L H00N 108.1 . . ?
N86 C00L C014 117(3) . . ?
H00A C00M H00B 107.6 . . ?
N00P C00M H00A 108.7 . . ?
N00P C00M H00B 108.7 . . ?
C017 C00M H00A 108.7 . . ?
C017 C00M H00B 108.7 . . ?
C017 C00M N00P 114(2) . . ?
H00C C00N H00D 107.9 . . ?
C00U C00N H00C 109.2 . . ?
C00U C00N H00D 109.2 . . ?
C00U C00N C01H 112(2) . . ?
C01H C00N H00C 109.2 . . ?
C01H C00N H00D 109.2 . . ?
C00M N00P C00V 111.7(18) . . ?
C00U N00P C00M 110.6(19) . . ?
C00U N00P C00V 103.6(18) . . ?
C00Z N00P C00M 107.4(18) . . ?
C00Z N00P C00U 112(2) . . ?
C00Z N00P C00V 111(2) . . ?
H00Q C00Q H00R 106.9 . . ?
N00R C00Q H00Q 107.4 . . ?
N00R C00Q H00R 107.4 . . ?
C01Q C00Q H00Q 107.4 . . ?
C01Q C00Q H00R 107.4 . . ?
C01Q C00Q N00R 120(2) . . ?
C00T N00R C00Q 109(2) . . ?
C01M N00R C00Q 107(2) . . ?
C01M N00R C00T 112(3) . . ?
C33 N00R C00Q 108(2) . . ?
C33 N00R C00T 108(2) . . ?
C33 N00R C01M 113(2) . . ?
H00E C00S H00F 108.4 . . ?
C00V C00S H00E 110.1 . . ?
C00V C00S H00F 110.1 . . ?
C01C C00S H00E 110.1 . . ?
C01C C00S H00F 110.1 . . ?
C01C C00S C00V 108(2) . . ?
N00R C00T H00S 108.1 . . ?
N00R C00T H00T 108.1 . . ?
H00S C00T H00T 107.3 . . ?
C010 C00T N00R 117(3) . . ?
C010 C00T H00S 108.1 . . ?
C010 C00T H00T 108.1 . . ?
C00N C00U H00G 108.8 . . ?
C00N C00U H00H 108.8 . . ?
N00P C00U C00N 114(2) . . ?
N00P C00U H00G 108.8 . . ?
N00P C00U H00H 108.8 . . ?
H00G C00U H00H 107.7 . . ?
N00P C00V H00I 108.8 . . ?
N00P C00V H00J 108.8 . . ?
C00S C00V N00P 114(2) . . ?
C00S C00V H00I 108.8 . . ?
C00S C00V H00J 108.8 . . ?
H00I C00V H00J 107.7 . . ?
H00O C00W H00P 108.3 . . ?
C01F C00W H00O 109.9 . . ?
C01F C00W H00P 109.9 . . ?
C01F C00W C77 109(3) . . ?
C77 C00W H00O 109.9 . . ?
C77 C00W H00P 109.9 . . ?
N00P C00Z H00K 108.2 . . ?
N00P C00Z H00L 108.2 . . ?
N00P C00Z C018 116(2) . . ?
H00K C00Z H00L 107.4 . . ?
C018 C00Z H00K 108.2 . . ?
C018 C00Z H00L 108.2 . . ?
C00T C010 H5 107.9 . . ?
C00T C010 H 107.9 . . ?
C00T C010 C019 118(3) . . ?
H5 C010 H 107.2 . . ?
C019 C010 H5 107.9 . . ?
C019 C010 H 107.9 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C01C C011 H01A 109.5 . . ?
C01C C011 H01B 109.5 . . ?
C01C C011 H01C 109.5 . . ?
C00L C014 H01V 109.7 . . ?
C00L C014 H01W 109.7 . . ?
H01V C014 H01W 108.2 . . ?
C01L C014 C00L 110(3) . . ?
C01L C014 H01V 109.7 . . ?
C01L C014 H01W 109.7 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C01H C015 H01D 109.5 . . ?
C01H C015 H01E 109.5 . . ?
C01H C015 H01F 109.5 . . ?
H6 C016 HA 109.5 . . ?
H6 C016 HB 109.5 . . ?
HA C016 HB 109.5 . . ?
C019 C016 H6 109.5 . . ?
C019 C016 HA 109.5 . . ?
C019 C016 HB 109.5 . . ?
C00M C017 H01G 110.0 . . ?
C00M C017 H01H 110.0 . . ?
C00M C017 C01D 109(2) . . ?
H01G C017 H01H 108.3 . . ?
C01D C017 H01G 110.0 . . ?
C01D C017 H01H 110.0 . . ?
C00Z C018 H01I 108.8 . . ?
C00Z C018 H01J 108.8 . . ?
H01I C018 H01J 107.6 . . ?
C01T C018 C00Z 114(2) . . ?
C01T C018 H01I 108.8 . . ?
C01T C018 H01J 108.8 . . ?
C010 C019 H019 127.4 . . ?
C016 C019 C010 105(3) . . ?
C016 C019 H019 127.4 . . ?
H01X C01B H01Y 108.1 . . ?
C01O C01B H01X 109.6 . . ?
C01O C01B H01Y 109.6 . . ?
N86 C01B H01X 109.6 . . ?
N86 C01B H01Y 109.6 . . ?
N86 C01B C01O 110(3) . . ?
C00S C01C C011 110(2) . . ?
C00S C01C H01K 109.7 . . ?
C00S C01C H01L 109.7 . . ?
C011 C01C H01K 109.7 . . ?
C011 C01C H01L 109.7 . . ?
H01K C01C H01L 108.2 . . ?
C017 C01D H01M 110.0 . . ?
C017 C01D H01N 110.0 . . ?
C017 C01D C023 108(2) . . ?
H01M C01D H01N 108.4 . . ?
C023 C01D H01M 110.0 . . ?
C023 C01D H01N 110.0 . . ?
H01Z C01E HC 107.7 . . ?
C01G C01E H01Z 108.8 . . ?
C01G C01E HC 108.8 . . ?
C01G C01E C46 114(3) . . ?
C46 C01E H01Z 108.8 . . ?
C46 C01E HC 108.8 . . ?
C00W C01F H01 110.4 . . ?
C00W C01F HD 110.4 . . ?
C00W C01F C8 107(3) . . ?
H01 C01F HD 108.6 . . ?
C8 C01F H01 110.4 . . ?
C8 C01F HD 110.4 . . ?
C01E C01G H1 109.2 . . ?
C01E C01G HE 109.2 . . ?
H1 C01G HE 107.9 . . ?
N86 C01G C01E 112(2) . . ?
N86 C01G H1 109.2 . . ?
N86 C01G HE 109.2 . . ?
C00N C01H H01O 109.8 . . ?
C00N C01H H01P 109.8 . . ?
C015 C01H C00N 109(3) . . ?
C015 C01H H01O 109.8 . . ?
C015 C01H H01P 109.8 . . ?
H01O C01H H01P 108.2 . . ?
H7 C01I HF 108.1 . . ?
C01M C01I H7 109.5 . . ?
C01M C01I HF 109.5 . . ?
C37 C01I H7 109.5 . . ?
C37 C01I HF 109.5 . . ?
C37 C01I C01M 111(3) . . ?
C014 C01L H2 108.9 . . ?
C014 C01L HG 108.9 . . ?
C014 C01L C01P 113(3) . . ?
H2 C01L HG 107.7 . . ?
C01P C01L H2 108.9 . . ?
C01P C01L HG 108.9 . . ?
N00R C01M C01I 112(2) . . ?
N00R C01M H8 109.1 . . ?
N00R C01M HH 109.1 . . ?
C01I C01M H8 109.1 . . ?
C01I C01M HH 109.1 . . ?
H8 C01M HH 107.9 . . ?
C01B C01O H3 109.6 . . ?
C01B C01O HI 109.6 . . ?
H3 C01O HI 108.1 . . ?
C021 C01O C01B 110(3) . . ?
C021 C01O H3 109.6 . . ?
C021 C01O HI 109.6 . . ?
C01L C01P H4 109.9 . . ?
C01L C01P HJ 109.2 . . ?
C01L C01P HK 109.3 . . ?
H4 C01P HJ 109.5 . . ?
H4 C01P HK 109.4 . . ?
HJ C01P HK 109.5 . . ?
C00Q C01Q H9 108.1 . . ?
C00Q C01Q HL 108.1 . . ?
H9 C01Q HL 107.3 . . ?
C01Z C01Q C00Q 117(3) . . ?
C01Z C01Q H9 108.1 . . ?
C01Z C01Q HL 108.1 . . ?
C018 C01T H01Q 108.8 . . ?
C018 C01T H01R 108.8 . . ?
C018 C01T C01U 114(3) . . ?
H01Q C01T H01R 107.7 . . ?
C01U C01T H01Q 108.8 . . ?
C01U C01T H01R 108.8 . . ?
C01T C01U H01S 109.5 . . ?
C01T C01U H01T 109.5 . . ?
C01T C01U H01U 109.5 . . ?
H01S C01U H01T 109.5 . . ?
H01S C01U H01U 109.5 . . ?
H01T C01U H01U 109.5 . . ?
C01Q C01Z H10 107.3 . . ?
C01Q C01Z HM 107.3 . . ?
C01Q C01Z C52 120(3) . . ?
H10 C01Z HM 106.9 . . ?
C52 C01Z H10 107.3 . . ?
C52 C01Z HM 107.3 . . ?
C01O C021 H02D 109.1 . . ?
C01O C021 H02E 109.1 . . ?
C01O C021 C16 112(3) . . ?
H02D C021 H02E 107.9 . . ?
C16 C021 H02D 109.1 . . ?
C16 C021 H02E 109.1 . . ?
C01D C023 H02A 109.5 . . ?
C01D C023 H02B 109.5 . . ?
C01D C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C01E C46 H46 123.4 . . ?
C48 C46 C01E 113(4) . . ?
C48 C46 H46 123.4 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C00W C77 H77A 109.5 . . ?
C00W C77 H77B 109.5 . . ?
C00W C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N00R C33 H33A 107.2 . . ?
N00R C33 H33B 107.2 . . ?
H33A C33 H33B 106.8 . . ?
C39 C33 N00R 121(3) . . ?
C39 C33 H33A 107.2 . . ?
C39 C33 H33B 107.2 . . ?
H35A C35 H35B 107.4 . . ?
C39 C35 H35A 108.3 . . ?
C39 C35 H35B 108.3 . . ?
C39 C35 C62 116(3) . . ?
C62 C35 H35A 108.3 . . ?
C62 C35 H35B 108.3 . . ?
C33 C39 C35 119(3) . . ?
C33 C39 H39A 107.7 . . ?
C33 C39 H39B 107.7 . . ?
C35 C39 H39A 107.7 . . ?
C35 C39 H39B 107.7 . . ?
H39A C39 H39B 107.1 . . ?
C01I C37 H37A 107.8 . . ?
C01I C37 H37B 107.8 . . ?
H37A C37 H37B 107.2 . . ?
C44 C37 C01I 118(3) . . ?
C44 C37 H37A 107.8 . . ?
C44 C37 H37B 107.8 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C01Z C52 H52A 109.5 . . ?
C01Z C52 H52B 109.5 . . ?
C01Z C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C35 C62 H62A 109.5 . . ?
C35 C62 H62B 109.5 . . ?
C35 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C01F C8 H8A 108.7 . . ?
C01F C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N86 C8 C01F 114(2) . . ?
N86 C8 H8A 108.7 . . ?
N86 C8 H8B 108.7 . . ?
C00L N86 C01B 115(2) . . ?
C00L N86 C01G 109(2) . . ?
C01B N86 C01G 103(2) . . ?
C8 N86 C00L 108(2) . . ?
C8 N86 C01B 112(2) . . ?
C8 N86 C01G 110(2) . . ?
C021 C16 H16A 109.5 . . ?
C021 C16 H16B 108.7 . . ?
C021 C16 H16C 110.2 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 N2 C4 105(4) . . ?
C3 N2 C5 125(4) . . ?
C3 N2 C6 106(2) . . ?
C4 N2 C5 105(2) . . ?
C6 N2 C4 111(3) . . ?
C6 N2 C5 104(2) . . ?
N2 C3 H3A 107.6 . . ?
N2 C3 H3B 107.6 . . ?
H3A C3 H3B 107.1 . . ?
C7 C3 N2 119(3) . . ?
C7 C3 H3A 107.6 . . ?
C7 C3 H3B 107.6 . . ?
N2 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C1 C4 N2 112(2) . . ?
C1 C4 H4A 109.1 . . ?
C1 C4 H4B 109.1 . . ?
N2 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C9 C5 N2 115(3) . . ?
C9 C5 H5A 108.6 . . ?
C9 C5 H5B 108.6 . . ?
N2 C6 H6A 108.1 . . ?
N2 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C10 C6 N2 117(3) . . ?
C10 C6 H6A 108.1 . . ?
C10 C6 H6B 108.1 . . ?
C3 C7 H7A 109.7 . . ?
C3 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C11 C7 C3 110.0(19) . . ?
C11 C7 H7A 109.7 . . ?
C11 C7 H7B 109.7 . . ?
C4 C1 H1A 103.8 . . ?
C4 C1 H1B 114.5 . . ?
H1A C1 H1B 108.0 . . ?
C12 C1 C4 111.2(19) . . ?
C12 C1 H1A 103.4 . . ?
C12 C1 H1B 114.7 . . ?
C5 C9 H9A 109.8 . . ?
C5 C9 H9B 109.8 . . ?
C5 C9 C13 109.5(19) . . ?
H9A C9 H9B 108.2 . . ?
C13 C9 H9A 109.8 . . ?
C13 C9 H9B 109.8 . . ?
C6 C10 H10A 109.6 . . ?
C6 C10 H10B 109.6 . . ?
C6 C10 C14 110.2(19) . . ?
H10A C10 H10B 108.1 . . ?
C14 C10 H10A 109.6 . . ?
C14 C10 H10B 109.6 . . ?
C7 C11 H11A 109.0 . . ?
C7 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C15 C11 C7 113(2) . . ?
C15 C11 H11A 109.0 . . ?
C15 C11 H11B 109.0 . . ?
C1 C12 H12A 109.3 . . ?
C1 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C2 C12 C1 111(2) . . ?
C2 C12 H12A 109.3 . . ?
C2 C12 H12B 109.3 . . ?
C9 C13 H13A 120.2 . . ?
C9 C13 H13B 87.9 . . ?
H13A C13 H13B 107.9 . . ?
C17 C13 C9 112(2) . . ?
C17 C13 H13A 125.9 . . ?
C17 C13 H13B 84.5 . . ?
C10 C14 H14A 109.2 . . ?
C10 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C18 C14 C10 112(2) . . ?
C18 C14 H14A 109.2 . . ?
C18 C14 H14B 109.2 . . ?
C11 C15 H15A 88.7 . . ?
C11 C15 H15B 121.3 . . ?
C11 C15 H15C 116.0 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C2 H2A 110.8 . . ?
C12 C2 H2B 109.9 . . ?
C12 C2 H2C 107.8 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.4 . . ?
C13 C17 H17A 110.2 . . ?
C13 C17 H17B 109.8 . . ?
C13 C17 H17C 108.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 112.6 . . ?
C14 C18 H18B 107.6 . . ?
C14 C18 H18C 108.1 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 N1 C1A 112(4) . . ?
C19 N1 C1B 114(3) . . ?
C19 N1 C1C 107(2) . . ?
C1A N1 C1B 107(2) . . ?
C1C N1 C1A 110(3) . . ?
C1C N1 C1B 107(2) . . ?
N1 C19 H19A 108.0 . . ?
N1 C19 H19B 108.0 . . ?
H19A C19 H19B 107.3 . . ?
C1D C19 N1 117(3) . . ?
C1D C19 H19A 108.0 . . ?
C1D C19 H19B 108.0 . . ?
N1 C1A H1AA 108.6 . . ?
N1 C1A H1AB 108.6 . . ?
H1AA C1A H1AB 107.5 . . ?
C1E C1A N1 115(2) . . ?
C1E C1A H1AA 108.6 . . ?
C1E C1A H1AB 108.6 . . ?
N1 C1B H1BA 109.3 . . ?
N1 C1B H1BB 109.3 . . ?
H1BA C1B H1BB 107.9 . . ?
C1F C1B N1 112(2) . . ?
C1F C1B H1BA 109.3 . . ?
C1F C1B H1BB 109.3 . . ?
N1 C1C H1CA 108.4 . . ?
N1 C1C H1CB 108.4 . . ?
H1CA C1C H1CB 107.5 . . ?
C1G C1C N1 115(2) . . ?
C1G C1C H1CA 108.4 . . ?
C1G C1C H1CB 108.4 . . ?
C19 C1D H1DA 109.4 . . ?
C19 C1D H1DB 109.4 . . ?
H1DA C1D H1DB 108.0 . . ?
C1H C1D C19 111.0(19) . . ?
C1H C1D H1DA 109.4 . . ?
C1H C1D H1DB 109.4 . . ?
C1A C1E H1EA 109.5 . . ?
C1A C1E H1EB 109.5 . . ?
H1EA C1E H1EB 108.1 . . ?
C1I C1E C1A 110.6(19) . . ?
C1I C1E H1EA 109.5 . . ?
C1I C1E H1EB 109.5 . . ?
C1B C1F H1FA 108.9 . . ?
C1B C1F H1FB 109.3 . . ?
H1FA C1F H1FB 107.9 . . ?
C1J C1F C1B 112.0(19) . . ?
C1J C1F H1FA 109.3 . . ?
C1J C1F H1FB 109.3 . . ?
C1C C1G H1GA 109.6 . . ?
C1C C1G H1GB 109.6 . . ?
C1C C1G C1K 110.3(19) . . ?
H1GA C1G H1GB 108.1 . . ?
C1K C1G H1GA 109.6 . . ?
C1K C1G H1GB 109.6 . . ?
C1D C1H H1HA 105.9 . . ?
C1D C1H H1HB 112.8 . . ?
H1HA C1H H1HB 107.9 . . ?
C1L C1H C1D 112(2) . . ?
C1L C1H H1HA 104.9 . . ?
C1L C1H H1HB 112.4 . . ?
C1E C1I H1IA 108.9 . . ?
C1E C1I H1IB 108.9 . . ?
H1IA C1I H1IB 107.7 . . ?
C1M C1I C1E 113(2) . . ?
C1M C1I H1IA 108.9 . . ?
C1M C1I H1IB 108.9 . . ?
C1F C1J H1JA 109.2 . . ?
C1F C1J H1JB 109.2 . . ?
H1JA C1J H1JB 107.9 . . ?
C1N C1J C1F 112(2) . . ?
C1N C1J H1JA 109.2 . . ?
C1N C1J H1JB 109.2 . . ?
C1G C1K H1KA 109.5 . . ?
C1G C1K H1KB 109.5 . . ?
H1KA C1K H1KB 108.1 . . ?
C1O C1K C1G 110.8(19) . . ?
C1O C1K H1KA 109.5 . . ?
C1O C1K H1KB 109.5 . . ?
C1H C1L H1LA 109.8 . . ?
C1H C1L H1LB 108.3 . . ?
C1H C1L H1LC 110.3 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C1I C1M H1MA 109.5 . . ?
C1I C1M H1MB 109.5 . . ?
C1I C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C1J C1N H1NA 113.0 . . ?
C1J C1N H1NB 105.1 . . ?
C1J C1N H1NC 110.2 . . ?
H1NA C1N H1NB 109.4 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?
C1K C1O H1OA 109.5 . . ?
C1K C1O H1OB 109.5 . . ?
C1K C1O H1OC 109.5 . . ?
H1OA C1O H1OB 109.5 . . ?
H1OA C1O H1OC 109.5 . . ?
H1OB C1O H1OC 109.5 . . ?
H1C O1 H1D 129.0 . . ?
H2D O2 H2E 122.5 . . ?
H3C O3 H3D 118.1 . . ?
H4C O4 H4D 96.3 . . ?

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
C00L C014 C01L C01P -173(3) . . . . ?
C00M N00P C00U C00N -58(3) . . . . ?
C00M N00P C00V C00S 62(3) . . . . ?
C00M N00P C00Z C018 179(2) . . . . ?
C00M C017 C01D C023 -179(2) . . . . ?
N00P C00M C017 C01D 173(2) . . . . ?
N00P C00Z C018 C01T 173(2) . . . . ?
C00Q N00R C00T C010 -62(4) . . . . ?
C00Q N00R C01M C01I -180(3) . . . . ?
C00Q N00R C33 C39 63(4) . . . . ?
C00Q C01Q C01Z C52 -170(3) . . . . ?
N00R C00Q C01Q C01Z -177(3) . . . . ?
N00R C00T C010 C019 162(3) . . . . ?
N00R C33 C39 C35 169(3) . . . . ?
C00T N00R C01M C01I 61(4) . . . . ?
C00T N00R C33 C39 -179(3) . . . . ?
C00T C010 C019 C016 72(4) . . . . ?
C00U C00N C01H C015 -175(2) . . . . ?
C00U N00P C00V C00S -179(2) . . . . ?
C00U N00P C00Z C018 57(3) . . . . ?
C00V N00P C00U C00N -178(2) . . . . ?
C00V N00P C00Z C018 -58(3) . . . . ?
C00V C00S C01C C011 -178(2) . . . . ?
C00W C01F C8 N86 -180(3) . . . . ?
C00Z N00P C00U C00N 62(3) . . . . ?
C00Z N00P C00V C00S -58(3) . . . . ?
C00Z C018 C01T C01U 179(3) . . . . ?
C014 C00L N86 C01B 58(3) . . . . ?
C014 C00L N86 C01G -56(3) . . . . ?
C014 C00L N86 C8 -176(2) . . . . ?
C017 C00M N00P C00U -62(3) . . . . ?
C017 C00M N00P C00V 53(3) . . . . ?
C017 C00M N00P C00Z 175(2) . . . . ?
C01B C01O C021 C16 -172(3) . . . . ?
C01C C00S C00V N00P -171(2) . . . . ?
C01E C01G N86 C00L -57(4) . . . . ?
C01E C01G N86 C01B -179(3) . . . . ?
C01E C01G N86 C8 62(4) . . . . ?
C01F C8 N86 C00L -179(2) . . . . ?
C01F C8 N86 C01B -52(3) . . . . ?
C01F C8 N86 C01G 61(3) . . . . ?
C01G C01E C46 C48 60(5) . . . . ?
C01H C00N C00U N00P -168(2) . . . . ?
C01M N00R C00T C010 56(4) . . . . ?
C01M N00R C33 C39 -55(4) . . . . ?
C01M C01I C37 C44 176(4) . . . . ?
C01O C01B N86 C00L 59(4) . . . . ?
C01O C01B N86 C01G 178(3) . . . . ?
C01O C01B N86 C8 -65(3) . . . . ?
C01Q C00Q N00R C00T -62(4) . . . . ?
C01Q C00Q N00R C01M 177(3) . . . . ?
C01Q C00Q N00R C33 55(4) . . . . ?
C46 C01E C01G N86 170(3) . . . . ?
C77 C00W C01F C8 -177(3) . . . . ?
C33 N00R C00T C010 -180(3) . . . . ?
C33 N00R C01M C01I -61(4) . . . . ?
C37 C01I C01M N00R -178(3) . . . . ?
C62 C35 C39 C33 170(3) . . . . ?
N86 C00L C014 C01L -171(2) . . . . ?
N86 C01B C01O C021 175(3) . . . . ?
N2 C3 C7 C11 150(7) . . . . ?
N2 C4 C1 C12 -165(6) . . . . ?
N2 C5 C9 C13 -149(6) . . . . ?
N2 C6 C10 C14 168(6) . . . . ?
C3 N2 C4 C1 72(7) . . . . ?
C3 N2 C5 C9 -155(5) . . . . ?
C3 N2 C6 C10 -64(7) . . . . ?
C3 C7 C11 C15 -178(7) . . . . ?
C4 N2 C3 C7 30(6) . . . . ?
C4 N2 C5 C9 -34(6) . . . . ?
C4 N2 C6 C10 -179(7) . . . . ?
C4 C1 C12 C2 -174(7) . . . . ?
C5 N2 C3 C7 151(6) . . . . ?
C5 N2 C4 C1 -61(8) . . . . ?
C5 N2 C6 C10 69(6) . . . . ?
C5 C9 C13 C17 177(7) . . . . ?
C6 N2 C3 C7 -88(7) . . . . ?
C6 N2 C4 C1 -173(6) . . . . ?
C6 N2 C5 C9 83(6) . . . . ?
C6 C10 C14 C18 151(7) . . . . ?
N1 C19 C1D C1H -116(6) . . . . ?
N1 C1A C1E C1I 157(6) . . . . ?
N1 C1B C1F C1J 155(5) . . . . ?
N1 C1C C1G C1K -173(5) . . . . ?
C19 N1 C1A C1E 55(6) . . . . ?
C19 N1 C1B C1F 169(5) . . . . ?
C19 N1 C1C C1G -53(6) . . . . ?
C19 C1D C1H C1L -163(6) . . . . ?
C1A N1 C19 C1D 76(5) . . . . ?
C1A N1 C1B C1F -67(5) . . . . ?
C1A N1 C1C C1G -174(6) . . . . ?
C1A C1E C1I C1M -161(7) . . . . ?
C1B N1 C19 C1D -162(4) . . . . ?
C1B N1 C1A C1E -70(7) . . . . ?
C1B N1 C1C C1G 70(6) . . . . ?
C1B C1F C1J C1N -155(7) . . . . ?
C1C N1 C19 C1D -44(5) . . . . ?
C1C N1 C1A C1E 174(5) . . . . ?
C1C N1 C1B C1F 51(5) . . . . ?
C1C C1G C1K C1O 157(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.065 -0.058 0.243 13.5 3.6 ?
2 -0.065 0.058 0.757 13.5 3.6 ?
3 0.450 0.250 0.562 7.1 0.0 ?
4 0.550 0.750 0.437 7.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_SYMMS02_2                   
;
PROBLEM: The unit-cell lengths a and b should not be equal for a
RESPONSE: The instrument cannot distinguish the similar a and b.
;
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.954 Why?  
RESPONSE: The poor quality of the crystal makes the diffraction points of 
high-angle data too weak.
;
_vrf_PLAT342_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.045 Ang.  
RESPONSE: This alert is attributed to poor crystal diffraction data.
;
# end Validation Reply Form
