# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2023

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

data_1-LTP
_database_code_depnum_ccdc_archive 'CCDC 2282715'
loop_
_audit_author_name
_audit_author_address
'Tingting Ying'
;Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzho
China
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_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         '2(Br4 Cd), 4(C9 H20 N)'
_chemical_formula_sum            'C36 H80 Br8 Cd2 N4'
_chemical_formula_weight         1433.12
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.8749(14)
_cell_length_b                   19.2139(15)
_cell_length_c                   19.8184(15)
_cell_angle_alpha                118.783(2)
_cell_angle_beta                 92.300(2)
_cell_angle_gamma                103.276(2)
_cell_volume                     5395.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.462
_cell_measurement_theta_min      2.924
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.740
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3010
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1523 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.4037.
The λ/2 correction factor is Not present.
;
_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    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            122526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.830
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11900
_reflns_number_total             18967
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.464
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         18967
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.2067
_refine_ls_R_factor_gt           0.1389
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0030P)²+220.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C021-C01U
 1.57 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim C00Y \\sim C00Z \\sim
C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014 \\sim C015 \\sim C016 \\sim
C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim C01C \\sim C01D \\sim
C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim C01J \\sim C01K \\sim
C01L \\sim C01M \\sim C01N \\sim C01O \\sim C01P \\sim C01Q \\sim C01R \\sim
C01S \\sim C01T \\sim C01U \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim
C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim C024 \\sim C025 \\sim
C026 \\sim C027 \\sim C028 \\sim C029 \\sim C02A \\sim C02B \\sim C02C \\sim
C02D \\sim C02E \\sim C02F \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim
C02K \\sim C02L \\sim C02M \\sim C02N \\sim C02O \\sim C02P \\sim C02Q \\sim
C02R \\sim C02S: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C00X) \\sim Ueq, Uanis(C01G) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C00X) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00U) \\sim Ueq, Uanis(C01L) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C00Z) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Riding coordinates:
 C01G(H7,HK,HL), C01Z(H13,H42), C02N(H02I,H02J,H02K)
4.b Secondary CH2 refined with riding coordinates:
 C00T(H00J,H00K), C00U(H00A,H00B), C00V(H00N,H00O), C00W(H00L,H00M), C00Y(H00F,
 H00G), C00Z(H00H,H00I), C010(H23,H), C011(H01A,H01B), C013(H5,HA), C014(H01Y,
 HB), C015(H01C,H01D), C016(H01O,H01P), C018(H01Q,H01R), C019(H01Z,HE),
 C01A(H10,HF), C01B(H01E,H01F), C01C(H6,HG), C01E(H01,HJ), C01F(H01S,H01T),
 C01H(H01G,H01H), C01I(H1,HM), C01J(H8,HN), C01K(H25,HO), C01L(H01U,H01V),
 C01M(H26,HP), C01N(H01W,H01X), C01P(H33,HS), C01Q(H28,HT), C01R(H2,HU),
 C01S(H9,HV), C01T(H3,HW), C01U(H11,HX), C01V(H4,HY), C01W(H34,HZ), C020(H02L,
 H02M), C021(H02S,H02T), C023(H02U,H02V), C024(H14,H43), C025(H29,H44),
 C026(H30,H45), C027(H15,H46), C029(H35,H47), C02B(H02D,H02E), C02C(H16,H48),
 C02D(H36,H49), C02E(H02Z,H50), C02G(H31,H53), C02H(H17,H54), C02I(H02N,H02O),
 C02J(H38,H55), C02L(H39,H58), C02M(H02,H59), C02P(H19,H60), C02Q(H20,H61),
 C02R(H21,H62)
4.c Idealised Me refined as rotating group:
 C00X(H00C,H00D,H00E), C012(H01L,H01M,H01N), C017(H24,HC,HD), C01D(H32,HH,HI),
 C01O(H27,HQ,HR), C01X(H12,H40,H41), C01Y(H01I,H01J,H01K), C022(H02A,H02B,H02C),
  C028(H02W,H02X,H02Y), C02A(H02F,H02G,H02H), C02F(H37,H51,H52), C02K(H18,H56,
 H57), C02O(H02P,H02Q,H02R), C02S(H22,H63,H64)
;
_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
Cd01 Cd 0.77387(9) 0.73405(9) 0.85212(8) 0.0378(4) Uani 1 1 d . . . . .
Cd02 Cd 0.72273(9) 0.24067(9) 0.86939(8) 0.0405(4) Uani 1 1 d . . . . .
Cd03 Cd 0.25688(10) 0.75549(10) 0.61980(8) 0.0428(4) Uani 1 1 d . . . . .
Cd04 Cd 0.22133(10) 0.24723(10) 0.61722(9) 0.0444(4) Uani 1 1 d . . . . .
Br05 Br 0.66034(14) 0.12421(14) 0.89995(14) 0.0523(6) Uani 1 1 d . . . . .
Br06 Br 0.84546(15) 0.85011(13) 0.82429(14) 0.0537(6) Uani 1 1 d . . . . .
Br07 Br 0.14846(14) 0.64363(15) 0.49856(13) 0.0569(6) Uani 1 1 d . . . . .
Br08 Br 0.33923(16) 0.86330(14) 0.58585(14) 0.0594(7) Uani 1 1 d . . . . .
Br09 Br 0.68628(16) 0.60912(13) 0.72378(13) 0.0597(7) Uani 1 1 d . . . . .
Br0A Br 0.64492(15) 0.35164(13) 0.93558(14) 0.0549(6) Uani 1 1 d . . . . .
Br0B Br 0.67360(15) 0.77627(15) 0.95042(14) 0.0611(7) Uani 1 1 d . . . . .
Br0C Br 0.69343(17) 0.16484(14) 0.71794(13) 0.0582(7) Uani 1 1 d . . . . .
Br0D Br 0.14955(18) 0.36230(16) 0.68341(15) 0.0650(7) Uani 1 1 d . . . . .
Br0E Br 0.88850(15) 0.68947(17) 0.89702(16) 0.0625(7) Uani 1 1 d . . . . .
Br0F Br 0.15884(16) 0.15457(16) 0.46990(14) 0.0625(7) Uani 1 1 d . . . . .
Br0G Br 0.87791(15) 0.30929(18) 0.92077(17) 0.0766(8) Uani 1 1 d . . . . .
Br0H Br 0.1927(2) 0.15429(17) 0.67866(17) 0.0836(9) Uani 1 1 d . . . . .
Br0I Br 0.17967(19) 0.8188(2) 0.73324(15) 0.0942(11) Uani 1 1 d . . . . .
Br0J Br 0.36876(19) 0.7082(2) 0.66345(19) 0.0891(10) Uani 1 1 d . . . . .
Br0K Br 0.37593(17) 0.3136(2) 0.6339(2) 0.1069(13) Uani 1 1 d . . . . .
N00L N 0.6330(9) 0.3330(9) 0.6542(9) 0.040(4) Uani 1 1 d . . . . .
N00M N 0.8692(11) 0.1292(10) 1.0373(10) 0.044(4) Uani 1 1 d . . . . .
N00N N 0.8513(9) 0.5869(10) 1.0721(9) 0.037(4) Uani 1 1 d . . . . .
N00O N 0.4012(9) 1.1013(10) 0.8234(10) 0.041(4) Uani 1 1 d . . . . .
N00P N 0.0979(11) 0.3418(12) 0.4180(12) 0.056(5) Uani 1 1 d . . . . .
N00Q N 0.4093(13) 0.5905(11) 0.7899(12) 0.062(5) Uani 1 1 d . . . . .
N00R N 0.8946(10) 0.1045(10) 0.5247(10) 0.046(4) Uani 1 1 d . . . . .
N00S N 0.6304(10) 0.8921(11) 0.6681(11) 0.052(5) Uani 1 1 d . . . . .
C00T C 0.8382(13) -0.0086(14) 1.0715(13) 0.050(4) Uani 1 1 d . U . . .
H00J H 0.829513 0.016083 1.125328 0.060 Uiso 1 1 calc R U . . .
H00K H 0.833668 -0.066556 1.052054 0.060 Uiso 1 1 calc R U . . .
C00U C 0.7199(13) 0.3320(13) 0.6424(12) 0.048(4) Uani 1 1 d . U . . .
H00A H 0.733517 0.291116 0.652466 0.058 Uiso 1 1 calc R U . . .
H00B H 0.723704 0.315566 0.588316 0.058 Uiso 1 1 calc R U . . .
C00V C 0.6264(19) 0.9227(17) 0.5570(16) 0.083(6) Uani 1 1 d . U . . .
H00N H 0.621462 0.865459 0.518649 0.099 Uiso 1 1 calc R U . . .
H00O H 0.684788 0.952484 0.573857 0.099 Uiso 1 1 calc R U . . .
C00W C 0.4245(15) 1.0713(15) 0.8771(15) 0.065(6) Uani 1 1 d . U . . .
H00L H 0.483941 1.093271 0.894788 0.077 Uiso 1 1 calc R U . . .
H00M H 0.398940 1.095286 0.922877 0.077 Uiso 1 1 calc R U . . .
C00X C 0.5795(12) 0.2464(11) 0.6094(11) 0.041(5) Uani 1 1 d . U . . .
H00C H 0.589713 0.220949 0.556640 0.061 Uiso 1 1 calc R U . . .
H00D H 0.522498 0.246056 0.608936 0.061 Uiso 1 1 calc R U . . .
H00E H 0.591675 0.216220 0.633457 0.061 Uiso 1 1 calc R U . . .
C00Y C 0.7773(14) 0.4441(14) 0.7804(13) 0.058(5) Uani 1 1 d . U . . .
H00F H 0.796041 0.408384 0.795082 0.070 Uiso 1 1 calc R U . . .
H00G H 0.813908 0.499803 0.812281 0.070 Uiso 1 1 calc R U . . .
C00Z C 0.6901(13) 0.4436(13) 0.7956(12) 0.050(4) Uani 1 1 d . U . . .
H00H H 0.687934 0.455971 0.848917 0.060 Uiso 1 1 calc R U . . .
H00I H 0.675206 0.486643 0.789951 0.060 Uiso 1 1 calc R U . . .
C010 C 0.9253(15) 0.0674(16) 0.4485(13) 0.061(5) Uani 1 1 d . U . . .
H23 H 0.912061 0.007981 0.426853 0.073 Uiso 1 1 calc R U . . .
H H 0.985047 0.088990 0.458789 0.073 Uiso 1 1 calc R U . . .
C011 C 0.5995(14) 0.3864(13) 0.6320(12) 0.049(5) Uani 1 1 d . U . . .
H01A H 0.542557 0.380474 0.639857 0.059 Uiso 1 1 calc R U . . .
H01B H 0.630509 0.443687 0.667518 0.059 Uiso 1 1 calc R U . . .
C012 C 0.8769(14) 0.2190(12) 1.0696(13) 0.052(6) Uani 1 1 d . . . . .
H01L H 0.834313 0.224871 1.040816 0.079 Uiso 1 1 calc R U . . .
H01M H 0.930119 0.246122 1.065143 0.079 Uiso 1 1 calc R U . . .
H01N H 0.871246 0.243702 1.123667 0.079 Uiso 1 1 calc R U . . .
C013 C 0.4291(15) 1.1947(15) 0.8708(15) 0.067(6) Uani 1 1 d . U . . .
H5 H 0.398340 1.212989 0.913473 0.081 Uiso 1 1 calc R U . . .
HA H 0.487128 1.212634 0.893485 0.081 Uiso 1 1 calc R U . . .
C014 C 0.8623(18) 0.5301(18) 1.1019(15) 0.078(6) Uani 1 1 d . U . . .
H01Y H 0.839384 0.545840 1.149572 0.094 Uiso 1 1 calc R U . . .
HB H 0.830144 0.474136 1.063623 0.094 Uiso 1 1 calc R U . . .
C015 C 0.6289(13) 0.3621(12) 0.7408(11) 0.046(4) Uani 1 1 d . U . . .
H01C H 0.573635 0.366353 0.749698 0.055 Uiso 1 1 calc R U . . .
H01D H 0.638721 0.320757 0.752185 0.055 Uiso 1 1 calc R U . . .
C016 C 0.9217(13) 0.0345(14) 1.0675(14) 0.055(4) Uani 1 1 d . U . . .
H01O H 0.932966 0.003085 1.015249 0.066 Uiso 1 1 calc R U . . .
H01P H 0.962394 0.034534 1.103544 0.066 Uiso 1 1 calc R U . . .
C017 C 0.8044(13) 0.0690(17) 0.5113(14) 0.067(7) Uani 1 1 d . . . . .
H24 H 0.776918 0.099873 0.497078 0.101 Uiso 1 1 calc R U . . .
HC H 0.788325 0.071828 0.558293 0.101 Uiso 1 1 calc R U . . .
HD H 0.789010 0.012276 0.469858 0.101 Uiso 1 1 calc R U . . .
C018 C 0.7741(15) -0.0006(14) 1.0225(14) 0.060(5) Uani 1 1 d . U . . .
H01Q H 0.777762 -0.033389 0.967804 0.072 Uiso 1 1 calc R U . . .
H01R H 0.719610 -0.023237 1.029590 0.072 Uiso 1 1 calc R U . . .
C019 C 0.7854(16) 0.7237(15) 1.0961(15) 0.072(5) Uani 1 1 d . U . . .
H01Z H 0.765553 0.740757 1.145329 0.087 Uiso 1 1 calc R U . . .
HE H 0.775106 0.759121 1.076668 0.087 Uiso 1 1 calc R U . . .
C01A C 0.1868(18) 0.3511(18) 0.4141(17) 0.088(7) Uani 1 1 d . U . . .
H10 H 0.203948 0.312930 0.426207 0.106 Uiso 1 1 calc R U . . .
HF H 0.194531 0.335903 0.361029 0.106 Uiso 1 1 calc R U . . .
C01B C 0.7812(14) 0.4143(14) 0.6945(13) 0.059(5) Uani 1 1 d . U . . .
H01E H 0.770340 0.454464 0.681837 0.071 Uiso 1 1 calc R U . . .
H01F H 0.836461 0.410157 0.685384 0.071 Uiso 1 1 calc R U . . .
C01C C 0.4580(16) 1.2033(15) 0.7531(14) 0.065(5) Uani 1 1 d . U . . .
H6 H 0.442584 1.224081 0.720083 0.078 Uiso 1 1 calc R U . . .
HG H 0.517703 1.223780 0.769082 0.078 Uiso 1 1 calc R U . . .
C01D C 0.7194(14) 0.9398(15) 0.7012(14) 0.066(7) Uani 1 1 d . . . . .
H32 H 0.749077 0.934139 0.659416 0.098 Uiso 1 1 calc R U . . .
HH H 0.742478 0.918563 0.729975 0.098 Uiso 1 1 calc R U . . .
HI H 0.723667 0.997183 0.735533 0.098 Uiso 1 1 calc R U . . .
C01E C 0.8957(15) 0.6762(14) 1.1303(14) 0.063(6) Uani 1 1 d . U . . .
H01 H 0.881486 0.688970 1.181102 0.076 Uiso 1 1 calc R U . . .
HJ H 0.954833 0.683235 1.134571 0.076 Uiso 1 1 calc R U . . .
C01F C 0.7836(14) 0.0864(14) 1.0421(14) 0.054(5) Uani 1 1 d . U . . .
H01S H 0.772871 0.117568 1.094678 0.065 Uiso 1 1 calc R U . . .
H01T H 0.742657 0.086617 1.006494 0.065 Uiso 1 1 calc R U . . .
C01G C 0.3102(12) 1.0712(13) 0.7982(13) 0.047(5) Uani 1 1 d . U . . .
H7 H 0.293732 1.012044 0.764827 0.071 Uiso 1 1 d R U . . .
HK H 0.293942 1.096194 0.770197 0.071 Uiso 1 1 d R U . . .
HL H 0.283972 1.085654 0.843357 0.071 Uiso 1 1 d R U . . .
C01H C 0.6020(16) 0.3689(14) 0.5503(13) 0.061(5) Uani 1 1 d . U . . .
H01G H 0.579352 0.309902 0.514114 0.074 Uiso 1 1 calc R U . . .
H01H H 0.658906 0.385360 0.544399 0.074 Uiso 1 1 calc R U . . .
C01I C 0.9478(19) 0.5294(18) 1.1184(16) 0.081(6) Uani 1 1 d . U . . .
H1 H 0.980964 0.585380 1.155789 0.098 Uiso 1 1 calc R U . . .
HM H 0.970618 0.511307 1.070549 0.098 Uiso 1 1 calc R U . . .
C01J C 0.4430(16) 1.0726(16) 0.7548(14) 0.066(6) Uani 1 1 d . U . . .
H8 H 0.501584 1.085230 0.772757 0.080 Uiso 1 1 calc R U . . .
HN H 0.421282 1.012932 0.722431 0.080 Uiso 1 1 calc R U . . .
C01K C 0.9436(19) 0.2078(19) 0.6939(17) 0.096(6) Uani 1 1 d . U . . .
H25 H 1.003194 0.229331 0.701973 0.115 Uiso 1 1 calc R U . . .
HO H 0.927154 0.229530 0.744857 0.115 Uiso 1 1 calc R U . . .
C01L C 0.8740(18) 0.0893(18) 0.9494(16) 0.084(7) Uani 1 1 d . U . . .
H01U H 0.864113 0.030228 0.928569 0.101 Uiso 1 1 calc R U . . .
H01V H 0.828860 0.096358 0.923821 0.101 Uiso 1 1 calc R U . . .
C01M C 0.8903(16) 0.0836(17) 0.3880(14) 0.069(6) Uani 1 1 d . U . . .
H26 H 0.903831 0.142772 0.408179 0.083 Uiso 1 1 calc R U . . .
HP H 0.830595 0.061321 0.376011 0.083 Uiso 1 1 calc R U . . .
C01N C 0.9331(13) 0.1223(14) 1.0865(14) 0.053(5) Uani 1 1 d . U . . .
H01W H 0.930142 0.156121 1.141169 0.064 Uiso 1 1 calc R U . . .
H01X H 0.987551 0.143694 1.078424 0.064 Uiso 1 1 calc R U . . .
C01O C 0.9266(17) 0.0427(18) 0.3139(15) 0.084(8) Uani 1 1 d . U . . .
H27 H 0.909433 0.058342 0.277634 0.125 Uiso 1 1 calc R U . . .
HQ H 0.907415 -0.016362 0.290513 0.125 Uiso 1 1 calc R U . . .
HR H 0.985932 0.060567 0.326975 0.125 Uiso 1 1 calc R U . . .
C01P C 0.5914(18) 0.9257(16) 0.6237(15) 0.073(6) Uani 1 1 d . U . . .
H33 H 0.533225 0.895182 0.605643 0.088 Uiso 1 1 calc R U . . .
HS H 0.594569 0.983002 0.660267 0.088 Uiso 1 1 calc R U . . .
C01Q C 0.9213(18) 0.1172(18) 0.6553(15) 0.082(6) Uani 1 1 d . U . . .
H28 H 0.863240 0.096175 0.655145 0.099 Uiso 1 1 calc R U . . .
HT H 0.953197 0.101688 0.684976 0.099 Uiso 1 1 calc R U . . .
C01R C 0.7388(17) 0.6380(16) 1.0401(16) 0.080(6) Uani 1 1 d . U . . .
H2 H 0.751199 0.623892 0.988463 0.096 Uiso 1 1 calc R U . . .
HU H 0.680032 0.632692 1.037976 0.096 Uiso 1 1 calc R U . . .
C01S C 0.4329(16) 1.1101(15) 0.7069(14) 0.069(5) Uani 1 1 d . U . . .
H9 H 0.375380 1.090281 0.681929 0.082 Uiso 1 1 calc R U . . .
HV H 0.465828 1.092256 0.665919 0.082 Uiso 1 1 calc R U . . .
C01T C 0.7596(15) 0.5781(16) 1.0624(16) 0.077(6) Uani 1 1 d . U . . .
H3 H 0.740891 0.587989 1.111012 0.092 Uiso 1 1 calc R U . . .
HW H 0.730283 0.521895 1.022234 0.092 Uiso 1 1 calc R U . . .
C01U C 0.059(3) 0.391(2) 0.3948(18) 0.125(9) Uani 1 1 d D U . . .
H11 H 0.090654 0.449061 0.425720 0.150 Uiso 1 1 calc R U . . .
HX H 0.003701 0.386926 0.407669 0.150 Uiso 1 1 calc R U . . .
C01V C 0.8766(16) 0.7359(15) 1.1103(15) 0.069(5) Uani 1 1 d . U . . .
H4 H 0.898549 0.729324 1.063792 0.083 Uiso 1 1 calc R U . . .
HY H 0.903235 0.791751 1.152746 0.083 Uiso 1 1 calc R U . . .
C01W C 0.6066(18) 0.8616(18) 0.7768(18) 0.088(6) Uani 1 1 d . U . . .
H34 H 0.570823 0.865917 0.814880 0.105 Uiso 1 1 calc R U . . .
HZ H 0.662935 0.891387 0.804862 0.105 Uiso 1 1 calc R U . . .
C01X C 0.0519(19) 0.2497(16) 0.3675(19) 0.106(11) Uani 1 1 d . . . . .
H12 H 0.063454 0.229383 0.315343 0.159 Uiso 1 1 calc R U . . .
H40 H -0.006492 0.242076 0.366148 0.159 Uiso 1 1 calc R U . . .
H41 H 0.069919 0.219654 0.389333 0.159 Uiso 1 1 calc R U . . .
C01Y C 0.5521(17) 0.4161(15) 0.5315(15) 0.074(7) Uani 1 1 d . U . . .
H01I H 0.553150 0.403487 0.478468 0.111 Uiso 1 1 calc R U . . .
H01J H 0.575772 0.474499 0.566298 0.111 Uiso 1 1 calc R U . . .
H01K H 0.495954 0.399989 0.537829 0.111 Uiso 1 1 calc R U . . .
C01Z C 0.137(2) 0.4588(19) 0.5559(18) 0.098(6) Uani 1 1 d . U . . .
H13 H 0.130420 0.473150 0.609008 0.117 Uiso 1 1 d R U . . .
H42 H 0.119350 0.497350 0.544758 0.117 Uiso 1 1 d R U . . .
C020 C 0.4180(16) 1.2361(16) 0.8249(15) 0.070(5) Uani 1 1 d . U . . .
H02L H 0.442540 1.295413 0.857511 0.084 Uiso 1 1 calc R U . . .
H02M H 0.359404 1.226070 0.809144 0.084 Uiso 1 1 calc R U . . .
C021 C 0.052(3) 0.366(2) 0.3090(18) 0.129(9) Uani 1 1 d D U . . .
H02S H 0.024153 0.306931 0.276730 0.154 Uiso 1 1 calc R U . . .
H02T H 0.106960 0.376081 0.296246 0.154 Uiso 1 1 calc R U . . .
C022 C 0.9384(19) 0.0747(17) 0.8397(15) 0.089(8) Uani 1 1 d . U . . .
H02A H 0.925523 0.015919 0.818630 0.134 Uiso 1 1 calc R U . . .
H02B H 0.989449 0.093664 0.825835 0.134 Uiso 1 1 calc R U . . .
H02C H 0.894814 0.087039 0.818769 0.134 Uiso 1 1 calc R U . . .
C023 C 0.227(2) 0.466(2) 0.5491(18) 0.100(6) Uani 1 1 d . U . . .
H02U H 0.258257 0.524222 0.580345 0.120 Uiso 1 1 calc R U . . .
H02V H 0.246918 0.436048 0.569873 0.120 Uiso 1 1 calc R U . . .
C024 C 0.4539(18) 0.6798(18) 0.8321(16) 0.086(7) Uani 1 1 d . U . . .
H14 H 0.511587 0.687028 0.848455 0.104 Uiso 1 1 calc R U . . .
H43 H 0.451547 0.701218 0.796874 0.104 Uiso 1 1 calc R U . . .
C025 C 0.9041(19) 0.2380(19) 0.6482(17) 0.090(6) Uani 1 1 d . U . . .
H29 H 0.926284 0.297678 0.673064 0.109 Uiso 1 1 calc R U . . .
H44 H 0.844965 0.225357 0.647925 0.109 Uiso 1 1 calc R U . . .
C026 C 0.9197(18) 0.1976(17) 0.5645(16) 0.082(6) Uani 1 1 d . U . . .
H30 H 0.889140 0.214171 0.534989 0.099 Uiso 1 1 calc R U . . .
H45 H 0.978124 0.217302 0.564696 0.099 Uiso 1 1 calc R U . . .
C027 C 0.2825(19) 0.631(2) 0.8362(17) 0.097(7) Uani 1 1 d . U . . .
H15 H 0.280418 0.609571 0.871895 0.116 Uiso 1 1 calc R U . . .
H46 H 0.226339 0.625928 0.817735 0.116 Uiso 1 1 calc R U . . .
C028 C 0.003(2) 0.417(2) 0.2938(19) 0.118(10) Uani 1 1 d . U . . .
H02W H 0.004678 0.407242 0.241842 0.177 Uiso 1 1 calc R U . . .
H02X H 0.026709 0.474356 0.331032 0.177 Uiso 1 1 calc R U . . .
H02Y H -0.053606 0.399745 0.299098 0.177 Uiso 1 1 calc R U . . .
C029 C 0.6233(18) 0.8019(17) 0.6145(18) 0.084(6) Uani 1 1 d . U . . .
H35 H 0.566666 0.772854 0.587210 0.101 Uiso 1 1 calc R U . . .
H47 H 0.658400 0.796693 0.575764 0.101 Uiso 1 1 calc R U . . .
C02A C 0.8807(17) 0.5603(16) 0.9967(12) 0.066(7) Uani 1 1 d . . . . .
H02F H 0.939627 0.570416 1.005233 0.099 Uiso 1 1 calc R U . . .
H02G H 0.866690 0.590932 0.973750 0.099 Uiso 1 1 calc R U . . .
H02H H 0.854853 0.502204 0.961981 0.099 Uiso 1 1 calc R U . . .
C02B C 0.9471(19) 0.1176(19) 0.9275(17) 0.092(7) Uani 1 1 d . U . . .
H02D H 0.992702 0.107109 0.948873 0.111 Uiso 1 1 calc R U . . .
H02E H 0.959322 0.176917 0.948776 0.111 Uiso 1 1 calc R U . . .
C02C C 0.3183(18) 0.581(2) 0.7699(17) 0.093(7) Uani 1 1 d . U . . .
H16 H 0.311430 0.596412 0.730442 0.112 Uiso 1 1 calc R U . . .
H48 H 0.287699 0.523329 0.747362 0.112 Uiso 1 1 calc R U . . .
C02D C 0.6480(18) 0.7623(18) 0.6584(18) 0.086(6) Uani 1 1 d . U . . .
H36 H 0.639148 0.703704 0.622059 0.104 Uiso 1 1 calc R U . . .
H49 H 0.706540 0.786737 0.680120 0.104 Uiso 1 1 calc R U . . .
C02E C 0.083(2) 0.3711(19) 0.4995(17) 0.094(7) Uani 1 1 d . U . . .
H02Z H 0.094637 0.334043 0.516239 0.112 Uiso 1 1 calc R U . . .
H50 H 0.025418 0.369608 0.500955 0.112 Uiso 1 1 calc R U . . .
C02F C 0.5846(19) 0.9593(17) 0.5195(16) 0.091(8) Uani 1 1 d . U . . .
H37 H 0.616119 0.965739 0.482521 0.137 Uiso 1 1 calc R U . . .
H51 H 0.580964 1.012487 0.558902 0.137 Uiso 1 1 calc R U . . .
H52 H 0.530058 0.923366 0.492944 0.137 Uiso 1 1 calc R U . . .
C02G C 0.9368(18) 0.0783(18) 0.5734(15) 0.077(6) Uani 1 1 d . U . . .
H31 H 0.917319 0.018587 0.549392 0.093 Uiso 1 1 calc R U . . .
H53 H 0.995917 0.093350 0.574103 0.093 Uiso 1 1 calc R U . . .
C02H C 0.496(2) 0.542(2) 0.855(2) 0.106(8) Uani 1 1 d . U . . .
H17 H 0.531960 0.597323 0.888038 0.128 Uiso 1 1 calc R U . . .
H54 H 0.518638 0.515074 0.808166 0.128 Uiso 1 1 calc R U . . .
C02I C 0.4027(17) 0.9820(17) 0.8459(17) 0.076(6) Uani 1 1 d . U . . .
H02N H 0.424214 0.956662 0.797800 0.091 Uiso 1 1 calc R U . . .
H02O H 0.342915 0.960054 0.833169 0.091 Uiso 1 1 calc R U . . .
C02J C 0.5818(17) 0.9004(19) 0.7323(18) 0.084(7) Uani 1 1 d . U . . .
H38 H 0.589136 0.958697 0.768565 0.100 Uiso 1 1 calc R U . . .
H55 H 0.523511 0.874713 0.709680 0.100 Uiso 1 1 calc R U . . .
C02K C 0.442(2) 0.553(2) 0.7157(17) 0.107(12) Uani 1 1 d . . . . .
H18 H 0.438377 0.583588 0.689264 0.161 Uiso 1 1 calc R U . . .
H56 H 0.410010 0.496627 0.682752 0.161 Uiso 1 1 calc R U . . .
H57 H 0.498748 0.555817 0.727076 0.161 Uiso 1 1 calc R U . . .
C02L C 0.6009(18) 0.7720(19) 0.7227(19) 0.091(6) Uani 1 1 d . U . . .
H39 H 0.622800 0.750092 0.751968 0.109 Uiso 1 1 calc R U . . .
H58 H 0.543344 0.740645 0.700692 0.109 Uiso 1 1 calc R U . . .
C02M C 0.240(2) 0.4344(19) 0.4671(17) 0.099(6) Uani 1 1 d . U . . .
H02 H 0.229142 0.471206 0.449644 0.119 Uiso 1 1 calc R U . . .
H59 H 0.297048 0.434458 0.465079 0.119 Uiso 1 1 calc R U . . .
C02N C 0.954(2) 0.4733(19) 1.1506(17) 0.094(8) Uani 1 1 d . U . . .
H02I H 0.916434 0.419306 1.116991 0.142 Uiso 1 1 d R U . . .
H02J H 0.940194 0.496066 1.202071 0.142 Uiso 1 1 d R U . . .
H02K H 1.009514 0.469116 1.153331 0.142 Uiso 1 1 d R U . . .
C02O C 0.4346(18) 0.9578(19) 0.9003(18) 0.093(8) Uani 1 1 d . U . . .
H02P H 0.493931 0.973294 0.908414 0.139 Uiso 1 1 calc R U . . .
H02Q H 0.413635 0.898928 0.878150 0.139 Uiso 1 1 calc R U . . .
H02R H 0.416718 0.985469 0.949516 0.139 Uiso 1 1 calc R U . . .
C02P C 0.415(2) 0.546(2) 0.834(2) 0.106(8) Uani 1 1 d . U . . .
H19 H 0.392564 0.573063 0.881413 0.127 Uiso 1 1 calc R U . . .
H60 H 0.378567 0.490137 0.802483 0.127 Uiso 1 1 calc R U . . .
C02Q C 0.3313(19) 0.719(2) 0.8785(18) 0.096(6) Uani 1 1 d . U . . .
H20 H 0.309247 0.749567 0.925131 0.116 Uiso 1 1 calc R U . . .
H61 H 0.327002 0.742931 0.845339 0.116 Uiso 1 1 calc R U . . .
C02R C 0.4196(18) 0.727(2) 0.9006(17) 0.094(6) Uani 1 1 d . U . . .
H21 H 0.451209 0.785236 0.926481 0.112 Uiso 1 1 calc R U . . .
H62 H 0.424102 0.707829 0.937138 0.112 Uiso 1 1 calc R U . . .
C02S C 0.495(2) 0.494(2) 0.899(2) 0.113(9) Uani 1 1 d . U . . .
H22 H 0.444751 0.449654 0.878932 0.170 Uiso 1 1 calc R U . . .
H63 H 0.498452 0.530798 0.953386 0.170 Uiso 1 1 calc R U . . .
H64 H 0.541530 0.471820 0.890474 0.170 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
Cd01 Br06 2.596(3) . ?
Cd01 Br09 2.570(3) . ?
Cd01 Br0B 2.586(3) . ?
Cd01 Br0E 2.574(3) . ?
Cd02 Br05 2.599(3) . ?
Cd02 Br0A 2.593(3) . ?
Cd02 Br0C 2.591(3) . ?
Cd02 Br0G 2.557(3) . ?
Cd03 Br07 2.571(3) . ?
Cd03 Br08 2.602(3) . ?
Cd03 Br0I 2.562(3) . ?
Cd03 Br0J 2.560(3) . ?
Cd04 Br0D 2.577(3) . ?
Cd04 Br0F 2.587(3) . ?
Cd04 Br0H 2.579(3) . ?
Cd04 Br0K 2.557(3) . ?
N00L C00U 1.50(2) . ?
N00L C00X 1.48(2) . ?
N00L C011 1.50(2) . ?
N00L C015 1.54(2) . ?
N00M C012 1.49(2) . ?
N00M C01F 1.52(3) . ?
N00M C01L 1.54(3) . ?
N00M C01N 1.49(3) . ?
N00N C014 1.51(3) . ?
N00N C01E 1.51(3) . ?
N00N C01T 1.51(3) . ?
N00N C02A 1.48(2) . ?
N00O C00W 1.51(3) . ?
N00O C013 1.51(3) . ?
N00O C01G 1.48(2) . ?
N00O C01J 1.48(3) . ?
N00P C01A 1.48(3) . ?
N00P C01U 1.50(3) . ?
N00P C01X 1.53(3) . ?
N00P C02E 1.49(3) . ?
N00Q C024 1.48(3) . ?
N00Q C02C 1.52(3) . ?
N00Q C02K 1.49(3) . ?
N00Q C02P 1.49(3) . ?
N00R C010 1.50(3) . ?
N00R C017 1.47(3) . ?
N00R C026 1.51(3) . ?
N00R C02G 1.51(3) . ?
N00S C01D 1.49(3) . ?
N00S C01P 1.52(3) . ?
N00S C029 1.51(3) . ?
N00S C02J 1.51(3) . ?
C00T H00J 0.9700 . ?
C00T H00K 0.9700 . ?
C00T C016 1.49(3) . ?
C00T C018 1.51(3) . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C01B 1.49(3) . ?
C00V H00N 0.9700 . ?
C00V H00O 0.9700 . ?
C00V C01P 1.45(3) . ?
C00V C02F 1.50(3) . ?
C00W H00L 0.9700 . ?
C00W H00M 0.9700 . ?
C00W C02I 1.46(3) . ?
C00X H00C 0.9600 . ?
C00X H00D 0.9600 . ?
C00X H00E 0.9600 . ?
C00Y H00F 0.9700 . ?
C00Y H00G 0.9700 . ?
C00Y C00Z 1.51(3) . ?
C00Y C01B 1.52(3) . ?
C00Z H00H 0.9700 . ?
C00Z H00I 0.9700 . ?
C00Z C015 1.49(3) . ?
C010 H23 0.9700 . ?
C010 H 0.9700 . ?
C010 C01M 1.51(3) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C011 C01H 1.49(3) . ?
C012 H01L 0.9600 . ?
C012 H01M 0.9600 . ?
C012 H01N 0.9600 . ?
C013 H5 0.9700 . ?
C013 HA 0.9700 . ?
C013 C020 1.50(3) . ?
C014 H01Y 0.9700 . ?
C014 HB 0.9700 . ?
C014 C01I 1.47(4) . ?
C015 H01C 0.9700 . ?
C015 H01D 0.9700 . ?
C016 H01O 0.9700 . ?
C016 H01P 0.9700 . ?
C016 C01N 1.50(3) . ?
C017 H24 0.9600 . ?
C017 HC 0.9600 . ?
C017 HD 0.9600 . ?
C018 H01Q 0.9700 . ?
C018 H01R 0.9700 . ?
C018 C01F 1.49(3) . ?
C019 H01Z 0.9700 . ?
C019 HE 0.9700 . ?
C019 C01R 1.46(3) . ?
C019 C01V 1.50(3) . ?
C01A H10 0.9700 . ?
C01A HF 0.9700 . ?
C01A C02M 1.45(4) . ?
C01B H01E 0.9700 . ?
C01B H01F 0.9700 . ?
C01C H6 0.9700 . ?
C01C HG 0.9700 . ?
C01C C01S 1.51(3) . ?
C01C C020 1.51(3) . ?
C01D H32 0.9600 . ?
C01D HH 0.9600 . ?
C01D HI 0.9600 . ?
C01E H01 0.9700 . ?
C01E HJ 0.9700 . ?
C01E C01V 1.47(3) . ?
C01F H01S 0.9700 . ?
C01F H01T 0.9700 . ?
C01G H7 0.9600 . ?
C01G HK 0.9601 . ?
C01G HL 0.9600 . ?
C01H H01G 0.9700 . ?
C01H H01H 0.9700 . ?
C01H C01Y 1.52(3) . ?
C01I H1 0.9700 . ?
C01I HM 0.9700 . ?
C01I C02N 1.51(3) . ?
C01J H8 0.9700 . ?
C01J HN 0.9700 . ?
C01J C01S 1.47(3) . ?
C01K H25 0.9700 . ?
C01K HO 0.9700 . ?
C01K C01Q 1.47(4) . ?
C01K C025 1.50(4) . ?
C01L H01U 0.9700 . ?
C01L H01V 0.9700 . ?
C01L C02B 1.40(3) . ?
C01M H26 0.9700 . ?
C01M HP 0.9700 . ?
C01M C01O 1.53(3) . ?
C01N H01W 0.9700 . ?
C01N H01X 0.9700 . ?
C01O H27 0.9600 . ?
C01O HQ 0.9600 . ?
C01O HR 0.9600 . ?
C01P H33 0.9700 . ?
C01P HS 0.9700 . ?
C01Q H28 0.9700 . ?
C01Q HT 0.9700 . ?
C01Q C02G 1.49(3) . ?
C01R H2 0.9700 . ?
C01R HU 0.9700 . ?
C01R C01T 1.52(4) . ?
C01S H9 0.9700 . ?
C01S HV 0.9700 . ?
C01T H3 0.9700 . ?
C01T HW 0.9700 . ?
C01U H11 0.9700 . ?
C01U HX 0.9700 . ?
C01U C021 1.515(19) . ?
C01V H4 0.9700 . ?
C01V HY 0.9700 . ?
C01W H34 0.9700 . ?
C01W HZ 0.9700 . ?
C01W C02J 1.50(4) . ?
C01W C02L 1.50(4) . ?
C01X H12 0.9600 . ?
C01X H40 0.9600 . ?
C01X H41 0.9600 . ?
C01Y H01I 0.9600 . ?
C01Y H01J 0.9600 . ?
C01Y H01K 0.9600 . ?
C01Z H13 0.9698 . ?
C01Z H42 0.9703 . ?
C01Z C023 1.50(4) . ?
C01Z C02E 1.52(4) . ?
C020 H02L 0.9700 . ?
C020 H02M 0.9700 . ?
C021 H02S 0.9700 . ?
C021 H02T 0.9700 . ?
C021 C028 1.54(4) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C022 C02B 1.51(3) . ?
C023 H02U 0.9700 . ?
C023 H02V 0.9700 . ?
C023 C02M 1.48(4) . ?
C024 H14 0.9700 . ?
C024 H43 0.9700 . ?
C024 C02R 1.46(4) . ?
C025 H29 0.9700 . ?
C025 H44 0.9700 . ?
C025 C026 1.52(4) . ?
C026 H30 0.9700 . ?
C026 H45 0.9700 . ?
C027 H15 0.9700 . ?
C027 H46 0.9700 . ?
C027 C02C 1.46(4) . ?
C027 C02Q 1.48(4) . ?
C028 H02W 0.9600 . ?
C028 H02X 0.9600 . ?
C028 H02Y 0.9600 . ?
C029 H35 0.9700 . ?
C029 H47 0.9700 . ?
C029 C02D 1.50(3) . ?
C02A H02F 0.9600 . ?
C02A H02G 0.9600 . ?
C02A H02H 0.9600 . ?
C02B H02D 0.9700 . ?
C02B H02E 0.9700 . ?
C02C H16 0.9700 . ?
C02C H48 0.9700 . ?
C02D H36 0.9700 . ?
C02D H49 0.9700 . ?
C02D C02L 1.49(4) . ?
C02E H02Z 0.9700 . ?
C02E H50 0.9700 . ?
C02F H37 0.9600 . ?
C02F H51 0.9600 . ?
C02F H52 0.9600 . ?
C02G H31 0.9700 . ?
C02G H53 0.9700 . ?
C02H H17 0.9700 . ?
C02H H54 0.9700 . ?
C02H C02P 1.45(4) . ?
C02H C02S 1.52(4) . ?
C02I H02N 0.9700 . ?
C02I H02O 0.9700 . ?
C02I C02O 1.49(3) . ?
C02J H38 0.9700 . ?
C02J H55 0.9700 . ?
C02K H18 0.9600 . ?
C02K H56 0.9600 . ?
C02K H57 0.9600 . ?
C02L H39 0.9700 . ?
C02L H58 0.9700 . ?
C02M H02 0.9700 . ?
C02M H59 0.9700 . ?
C02N H02I 0.9600 . ?
C02N H02J 0.9599 . ?
C02N H02K 0.9596 . ?
C02O H02P 0.9600 . ?
C02O H02Q 0.9600 . ?
C02O H02R 0.9600 . ?
C02P H19 0.9700 . ?
C02P H60 0.9700 . ?
C02Q H20 0.9700 . ?
C02Q H61 0.9700 . ?
C02Q C02R 1.49(4) . ?
C02R H21 0.9700 . ?
C02R H62 0.9700 . ?
C02S H22 0.9600 . ?
C02S H63 0.9600 . ?
C02S H64 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
Br09 Cd01 Br06 108.61(9) . . ?
Br09 Cd01 Br0B 106.35(10) . . ?
Br09 Cd01 Br0E 108.15(10) . . ?
Br0B Cd01 Br06 113.50(10) . . ?
Br0E Cd01 Br06 107.42(9) . . ?
Br0E Cd01 Br0B 112.64(10) . . ?
Br0A Cd02 Br05 106.15(9) . . ?
Br0C Cd02 Br05 103.46(9) . . ?
Br0C Cd02 Br0A 113.91(10) . . ?
Br0G Cd02 Br05 114.28(10) . . ?
Br0G Cd02 Br0A 108.81(10) . . ?
Br0G Cd02 Br0C 110.23(10) . . ?
Br07 Cd03 Br08 107.73(9) . . ?
Br0I Cd03 Br07 107.60(10) . . ?
Br0I Cd03 Br08 112.76(12) . . ?
Br0J Cd03 Br07 116.54(12) . . ?
Br0J Cd03 Br08 103.94(11) . . ?
Br0J Cd03 Br0I 108.39(12) . . ?
Br0D Cd04 Br0F 110.21(11) . . ?
Br0D Cd04 Br0H 108.44(11) . . ?
Br0H Cd04 Br0F 107.16(10) . . ?
Br0K Cd04 Br0D 109.09(11) . . ?
Br0K Cd04 Br0F 109.58(12) . . ?
Br0K Cd04 Br0H 112.35(13) . . ?
C00U N00L C015 108.3(16) . . ?
C00X N00L C00U 107.8(15) . . ?
C00X N00L C011 110.0(16) . . ?
C00X N00L C015 106.0(13) . . ?
C011 N00L C00U 115.4(15) . . ?
C011 N00L C015 108.9(15) . . ?
C012 N00M C01F 108.9(16) . . ?
C012 N00M C01L 109.0(17) . . ?
C012 N00M C01N 108.0(17) . . ?
C01F N00M C01L 106.0(17) . . ?
C01N N00M C01F 109.2(15) . . ?
C01N N00M C01L 115.5(18) . . ?
C014 N00N C01T 105.6(18) . . ?
C01E N00N C014 111.8(18) . . ?
C01E N00N C01T 107.9(17) . . ?
C02A N00N C014 109.1(17) . . ?
C02A N00N C01E 111.0(17) . . ?
C02A N00N C01T 111.4(18) . . ?
C013 N00O C00W 106.4(18) . . ?
C01G N00O C00W 108.7(15) . . ?
C01G N00O C013 110.3(17) . . ?
C01J N00O C00W 111.3(18) . . ?
C01J N00O C013 109.4(16) . . ?
C01J N00O C01G 110.5(17) . . ?
C01A N00P C01U 116(2) . . ?
C01A N00P C01X 108(2) . . ?
C01A N00P C02E 111(2) . . ?
C01U N00P C01X 110(2) . . ?
C02E N00P C01U 102(2) . . ?
C02E N00P C01X 109(2) . . ?
C024 N00Q C02C 108(2) . . ?
C024 N00Q C02K 106(2) . . ?
C024 N00Q C02P 116(2) . . ?
C02K N00Q C02C 108(2) . . ?
C02K N00Q C02P 112(2) . . ?
C02P N00Q C02C 107(2) . . ?
C010 N00R C026 111.0(18) . . ?
C010 N00R C02G 104.5(17) . . ?
C017 N00R C010 109.7(18) . . ?
C017 N00R C026 112.3(19) . . ?
C017 N00R C02G 109.6(18) . . ?
C026 N00R C02G 109.5(19) . . ?
C01D N00S C01P 110.7(18) . . ?
C01D N00S C029 109.7(19) . . ?
C01D N00S C02J 110.8(19) . . ?
C029 N00S C01P 110.0(19) . . ?
C02J N00S C01P 106.6(19) . . ?
C02J N00S C029 109(2) . . ?
H00J C00T H00K 108.3 . . ?
C016 C00T H00J 109.9 . . ?
C016 C00T H00K 109.9 . . ?
C016 C00T C018 108.7(17) . . ?
C018 C00T H00J 109.9 . . ?
C018 C00T H00K 109.9 . . ?
N00L C00U H00A 109.1 . . ?
N00L C00U H00B 109.1 . . ?
H00A C00U H00B 107.8 . . ?
C01B C00U N00L 112.5(18) . . ?
C01B C00U H00A 109.1 . . ?
C01B C00U H00B 109.1 . . ?
H00N C00V H00O 107.9 . . ?
C01P C00V H00N 109.1 . . ?
C01P C00V H00O 109.1 . . ?
C01P C00V C02F 112(3) . . ?
C02F C00V H00N 109.1 . . ?
C02F C00V H00O 109.1 . . ?
N00O C00W H00L 107.9 . . ?
N00O C00W H00M 107.9 . . ?
H00L C00W H00M 107.2 . . ?
C02I C00W N00O 118(2) . . ?
C02I C00W H00L 107.9 . . ?
C02I C00W H00M 107.9 . . ?
N00L C00X H00C 109.5 . . ?
N00L C00X H00D 109.5 . . ?
N00L C00X H00E 109.5 . . ?
H00C C00X H00D 109.5 . . ?
H00C C00X H00E 109.5 . . ?
H00D C00X H00E 109.5 . . ?
H00F C00Y H00G 108.0 . . ?
C00Z C00Y H00F 109.4 . . ?
C00Z C00Y H00G 109.4 . . ?
C00Z C00Y C01B 111.0(19) . . ?
C01B C00Y H00F 109.4 . . ?
C01B C00Y H00G 109.4 . . ?
C00Y C00Z H00H 109.2 . . ?
C00Y C00Z H00I 109.2 . . ?
H00H C00Z H00I 107.9 . . ?
C015 C00Z C00Y 112.0(18) . . ?
C015 C00Z H00H 109.2 . . ?
C015 C00Z H00I 109.2 . . ?
N00R C010 H23 108.5 . . ?
N00R C010 H 108.5 . . ?
N00R C010 C01M 115(2) . . ?
H23 C010 H 107.5 . . ?
C01M C010 H23 108.5 . . ?
C01M C010 H 108.5 . . ?
N00L C011 H01A 108.3 . . ?
N00L C011 H01B 108.3 . . ?
H01A C011 H01B 107.4 . . ?
C01H C011 N00L 116.1(18) . . ?
C01H C011 H01A 108.3 . . ?
C01H C011 H01B 108.3 . . ?
N00M C012 H01L 109.5 . . ?
N00M C012 H01M 109.5 . . ?
N00M C012 H01N 109.5 . . ?
H01L C012 H01M 109.5 . . ?
H01L C012 H01N 109.5 . . ?
H01M C012 H01N 109.5 . . ?
N00O C013 H5 108.7 . . ?
N00O C013 HA 108.7 . . ?
H5 C013 HA 107.6 . . ?
C020 C013 N00O 114(2) . . ?
C020 C013 H5 108.7 . . ?
C020 C013 HA 108.7 . . ?
N00N C014 H01Y 108.3 . . ?
N00N C014 HB 108.3 . . ?
H01Y C014 HB 107.4 . . ?
C01I C014 N00N 116(2) . . ?
C01I C014 H01Y 108.3 . . ?
C01I C014 HB 108.3 . . ?
N00L C015 H01C 108.9 . . ?
N00L C015 H01D 108.9 . . ?
C00Z C015 N00L 113.2(15) . . ?
C00Z C015 H01C 108.9 . . ?
C00Z C015 H01D 108.9 . . ?
H01C C015 H01D 107.7 . . ?
C00T C016 H01O 108.5 . . ?
C00T C016 H01P 108.5 . . ?
C00T C016 C01N 115.1(19) . . ?
H01O C016 H01P 107.5 . . ?
C01N C016 H01O 108.5 . . ?
C01N C016 H01P 108.5 . . ?
N00R C017 H24 109.5 . . ?
N00R C017 HC 109.5 . . ?
N00R C017 HD 109.5 . . ?
H24 C017 HC 109.5 . . ?
H24 C017 HD 109.5 . . ?
HC C017 HD 109.5 . . ?
C00T C018 H01Q 108.9 . . ?
C00T C018 H01R 108.9 . . ?
H01Q C018 H01R 107.7 . . ?
C01F C018 C00T 113(2) . . ?
C01F C018 H01Q 108.9 . . ?
C01F C018 H01R 108.9 . . ?
H01Z C019 HE 107.8 . . ?
C01R C019 H01Z 109.0 . . ?
C01R C019 HE 109.0 . . ?
C01R C019 C01V 113(2) . . ?
C01V C019 H01Z 109.0 . . ?
C01V C019 HE 109.0 . . ?
N00P C01A H10 108.8 . . ?
N00P C01A HF 108.8 . . ?
H10 C01A HF 107.7 . . ?
C02M C01A N00P 114(3) . . ?
C02M C01A H10 108.8 . . ?
C02M C01A HF 108.8 . . ?
C00U C01B C00Y 111.5(19) . . ?
C00U C01B H01E 109.3 . . ?
C00U C01B H01F 109.3 . . ?
C00Y C01B H01E 109.3 . . ?
C00Y C01B H01F 109.3 . . ?
H01E C01B H01F 108.0 . . ?
H6 C01C HG 107.9 . . ?
C01S C01C H6 109.2 . . ?
C01S C01C HG 109.2 . . ?
C01S C01C C020 112.1(19) . . ?
C020 C01C H6 109.2 . . ?
C020 C01C HG 109.2 . . ?
N00S C01D H32 109.5 . . ?
N00S C01D HH 109.5 . . ?
N00S C01D HI 109.5 . . ?
H32 C01D HH 109.5 . . ?
H32 C01D HI 109.5 . . ?
HH C01D HI 109.5 . . ?
N00N C01E H01 108.7 . . ?
N00N C01E HJ 108.7 . . ?
H01 C01E HJ 107.6 . . ?
C01V C01E N00N 114.4(19) . . ?
C01V C01E H01 108.7 . . ?
C01V C01E HJ 108.7 . . ?
N00M C01F H01S 109.0 . . ?
N00M C01F H01T 109.0 . . ?
C018 C01F N00M 113.0(19) . . ?
C018 C01F H01S 109.0 . . ?
C018 C01F H01T 109.0 . . ?
H01S C01F H01T 107.8 . . ?
N00O C01G H7 109.5 . . ?
N00O C01G HK 109.5 . . ?
N00O C01G HL 109.5 . . ?
H7 C01G HK 109.4 . . ?
H7 C01G HL 109.5 . . ?
HK C01G HL 109.5 . . ?
C011 C01H H01G 109.6 . . ?
C011 C01H H01H 109.6 . . ?
C011 C01H C01Y 110(2) . . ?
H01G C01H H01H 108.1 . . ?
C01Y C01H H01G 109.6 . . ?
C01Y C01H H01H 109.6 . . ?
C014 C01I H1 109.0 . . ?
C014 C01I HM 109.0 . . ?
C014 C01I C02N 113(3) . . ?
H1 C01I HM 107.8 . . ?
C02N C01I H1 109.0 . . ?
C02N C01I HM 109.0 . . ?
N00O C01J H8 108.8 . . ?
N00O C01J HN 108.8 . . ?
H8 C01J HN 107.7 . . ?
C01S C01J N00O 114(2) . . ?
C01S C01J H8 108.8 . . ?
C01S C01J HN 108.8 . . ?
H25 C01K HO 107.8 . . ?
C01Q C01K H25 108.9 . . ?
C01Q C01K HO 108.9 . . ?
C01Q C01K C025 113(3) . . ?
C025 C01K H25 108.9 . . ?
C025 C01K HO 108.9 . . ?
N00M C01L H01U 107.7 . . ?
N00M C01L H01V 107.7 . . ?
H01U C01L H01V 107.1 . . ?
C02B C01L N00M 118(2) . . ?
C02B C01L H01U 107.7 . . ?
C02B C01L H01V 107.7 . . ?
C010 C01M H26 109.8 . . ?
C010 C01M HP 109.8 . . ?
C010 C01M C01O 109(2) . . ?
H26 C01M HP 108.2 . . ?
C01O C01M H26 109.8 . . ?
C01O C01M HP 109.8 . . ?
N00M C01N C016 112.4(18) . . ?
N00M C01N H01W 109.1 . . ?
N00M C01N H01X 109.1 . . ?
C016 C01N H01W 109.1 . . ?
C016 C01N H01X 109.1 . . ?
H01W C01N H01X 107.9 . . ?
C01M C01O H27 109.5 . . ?
C01M C01O HQ 109.5 . . ?
C01M C01O HR 109.5 . . ?
H27 C01O HQ 109.5 . . ?
H27 C01O HR 109.5 . . ?
HQ C01O HR 109.5 . . ?
N00S C01P H33 108.0 . . ?
N00S C01P HS 108.0 . . ?
C00V C01P N00S 117(2) . . ?
C00V C01P H33 108.0 . . ?
C00V C01P HS 108.0 . . ?
H33 C01P HS 107.2 . . ?
C01K C01Q H28 109.1 . . ?
C01K C01Q HT 109.1 . . ?
C01K C01Q C02G 112(3) . . ?
H28 C01Q HT 107.9 . . ?
C02G C01Q H28 109.1 . . ?
C02G C01Q HT 109.1 . . ?
C019 C01R H2 109.3 . . ?
C019 C01R HU 109.3 . . ?
C019 C01R C01T 112(2) . . ?
H2 C01R HU 108.0 . . ?
C01T C01R H2 109.3 . . ?
C01T C01R HU 109.3 . . ?
C01C C01S H9 108.9 . . ?
C01C C01S HV 108.9 . . ?
C01J C01S C01C 113(2) . . ?
C01J C01S H9 108.9 . . ?
C01J C01S HV 108.9 . . ?
H9 C01S HV 107.8 . . ?
N00N C01T C01R 112(2) . . ?
N00N C01T H3 109.1 . . ?
N00N C01T HW 109.1 . . ?
C01R C01T H3 109.1 . . ?
C01R C01T HW 109.1 . . ?
H3 C01T HW 107.9 . . ?
N00P C01U H11 108.5 . . ?
N00P C01U HX 108.5 . . ?
N00P C01U C021 115(3) . . ?
H11 C01U HX 107.5 . . ?
C021 C01U H11 108.5 . . ?
C021 C01U HX 108.5 . . ?
C019 C01V H4 109.3 . . ?
C019 C01V HY 109.3 . . ?
C01E C01V C019 112(2) . . ?
C01E C01V H4 109.3 . . ?
C01E C01V HY 109.3 . . ?
H4 C01V HY 108.0 . . ?
H34 C01W HZ 108.0 . . ?
C02J C01W H34 109.4 . . ?
C02J C01W HZ 109.4 . . ?
C02J C01W C02L 111(3) . . ?
C02L C01W H34 109.4 . . ?
C02L C01W HZ 109.4 . . ?
N00P C01X H12 109.5 . . ?
N00P C01X H40 109.5 . . ?
N00P C01X H41 109.5 . . ?
H12 C01X H40 109.5 . . ?
H12 C01X H41 109.5 . . ?
H40 C01X H41 109.5 . . ?
C01H C01Y H01I 109.5 . . ?
C01H C01Y H01J 109.5 . . ?
C01H C01Y H01K 109.5 . . ?
H01I C01Y H01J 109.5 . . ?
H01I C01Y H01K 109.5 . . ?
H01J C01Y H01K 109.5 . . ?
H13 C01Z H42 108.0 . . ?
C023 C01Z H13 109.4 . . ?
C023 C01Z H42 109.4 . . ?
C023 C01Z C02E 111(3) . . ?
C02E C01Z H13 109.4 . . ?
C02E C01Z H42 109.5 . . ?
C013 C020 C01C 111(2) . . ?
C013 C020 H02L 109.5 . . ?
C013 C020 H02M 109.5 . . ?
C01C C020 H02L 109.5 . . ?
C01C C020 H02M 109.5 . . ?
H02L C020 H02M 108.1 . . ?
C01U C021 H02S 110.1 . . ?
C01U C021 H02T 110.1 . . ?
C01U C021 C028 108(3) . . ?
H02S C021 H02T 108.4 . . ?
C028 C021 H02S 110.1 . . ?
C028 C021 H02T 110.1 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C02B C022 H02A 109.5 . . ?
C02B C022 H02B 109.5 . . ?
C02B C022 H02C 109.5 . . ?
C01Z C023 H02U 109.1 . . ?
C01Z C023 H02V 109.1 . . ?
H02U C023 H02V 107.9 . . ?
C02M C023 C01Z 112(3) . . ?
C02M C023 H02U 109.1 . . ?
C02M C023 H02V 109.1 . . ?
N00Q C024 H14 109.1 . . ?
N00Q C024 H43 109.1 . . ?
H14 C024 H43 107.8 . . ?
C02R C024 N00Q 113(2) . . ?
C02R C024 H14 109.1 . . ?
C02R C024 H43 109.1 . . ?
C01K C025 H29 109.5 . . ?
C01K C025 H44 109.5 . . ?
C01K C025 C026 111(3) . . ?
H29 C025 H44 108.0 . . ?
C026 C025 H29 109.5 . . ?
C026 C025 H44 109.5 . . ?
N00R C026 C025 112(2) . . ?
N00R C026 H30 109.1 . . ?
N00R C026 H45 109.1 . . ?
C025 C026 H30 109.1 . . ?
C025 C026 H45 109.1 . . ?
H30 C026 H45 107.8 . . ?
H15 C027 H46 107.9 . . ?
C02C C027 H15 109.3 . . ?
C02C C027 H46 109.3 . . ?
C02C C027 C02Q 112(3) . . ?
C02Q C027 H15 109.3 . . ?
C02Q C027 H46 109.3 . . ?
C021 C028 H02W 109.5 . . ?
C021 C028 H02X 109.5 . . ?
C021 C028 H02Y 109.5 . . ?
H02W C028 H02X 109.5 . . ?
H02W C028 H02Y 109.5 . . ?
H02X C028 H02Y 109.5 . . ?
N00S C029 H35 109.2 . . ?
N00S C029 H47 109.2 . . ?
H35 C029 H47 107.9 . . ?
C02D C029 N00S 112(2) . . ?
C02D C029 H35 109.2 . . ?
C02D C029 H47 109.2 . . ?
N00N C02A H02F 109.5 . . ?
N00N C02A H02G 109.5 . . ?
N00N C02A H02H 109.5 . . ?
H02F C02A H02G 109.5 . . ?
H02F C02A H02H 109.5 . . ?
H02G C02A H02H 109.5 . . ?
C01L C02B C022 111(3) . . ?
C01L C02B H02D 109.5 . . ?
C01L C02B H02E 109.5 . . ?
C022 C02B H02D 109.5 . . ?
C022 C02B H02E 109.5 . . ?
H02D C02B H02E 108.1 . . ?
N00Q C02C H16 108.6 . . ?
N00Q C02C H48 108.6 . . ?
C027 C02C N00Q 114(2) . . ?
C027 C02C H16 108.6 . . ?
C027 C02C H48 108.6 . . ?
H16 C02C H48 107.6 . . ?
C029 C02D H36 109.0 . . ?
C029 C02D H49 109.0 . . ?
H36 C02D H49 107.8 . . ?
C02L C02D C029 113(2) . . ?
C02L C02D H36 109.0 . . ?
C02L C02D H49 109.0 . . ?
N00P C02E C01Z 112(2) . . ?
N00P C02E H02Z 109.2 . . ?
N00P C02E H50 109.2 . . ?
C01Z C02E H02Z 109.2 . . ?
C01Z C02E H50 109.2 . . ?
H02Z C02E H50 107.9 . . ?
C00V C02F H37 109.5 . . ?
C00V C02F H51 109.5 . . ?
C00V C02F H52 109.5 . . ?
H37 C02F H51 109.5 . . ?
H37 C02F H52 109.5 . . ?
H51 C02F H52 109.5 . . ?
N00R C02G H31 109.1 . . ?
N00R C02G H53 109.1 . . ?
C01Q C02G N00R 113(2) . . ?
C01Q C02G H31 109.1 . . ?
C01Q C02G H53 109.1 . . ?
H31 C02G H53 107.8 . . ?
H17 C02H H54 107.7 . . ?
C02P C02H H17 108.8 . . ?
C02P C02H H54 108.8 . . ?
C02P C02H C02S 114(3) . . ?
C02S C02H H17 108.8 . . ?
C02S C02H H54 108.8 . . ?
C00W C02I H02N 108.7 . . ?
C00W C02I H02O 108.7 . . ?
C00W C02I C02O 114(2) . . ?
H02N C02I H02O 107.6 . . ?
C02O C02I H02N 108.7 . . ?
C02O C02I H02O 108.7 . . ?
N00S C02J H38 108.9 . . ?
N00S C02J H55 108.9 . . ?
C01W C02J N00S 114(2) . . ?
C01W C02J H38 108.9 . . ?
C01W C02J H55 108.9 . . ?
H38 C02J H55 107.7 . . ?
N00Q C02K H18 109.5 . . ?
N00Q C02K H56 109.5 . . ?
N00Q C02K H57 109.5 . . ?
H18 C02K H56 109.5 . . ?
H18 C02K H57 109.5 . . ?
H56 C02K H57 109.5 . . ?
C01W C02L H39 109.5 . . ?
C01W C02L H58 109.5 . . ?
C02D C02L C01W 111(2) . . ?
C02D C02L H39 109.5 . . ?
C02D C02L H58 109.5 . . ?
H39 C02L H58 108.0 . . ?
C01A C02M C023 113(3) . . ?
C01A C02M H02 109.0 . . ?
C01A C02M H59 109.0 . . ?
C023 C02M H02 109.0 . . ?
C023 C02M H59 109.0 . . ?
H02 C02M H59 107.8 . . ?
C01I C02N H02I 109.6 . . ?
C01I C02N H02J 109.5 . . ?
C01I C02N H02K 109.3 . . ?
H02I C02N H02J 109.5 . . ?
H02I C02N H02K 109.5 . . ?
H02J C02N H02K 109.5 . . ?
C02I C02O H02P 109.5 . . ?
C02I C02O H02Q 109.5 . . ?
C02I C02O H02R 109.5 . . ?
H02P C02O H02Q 109.5 . . ?
H02P C02O H02R 109.5 . . ?
H02Q C02O H02R 109.5 . . ?
N00Q C02P H19 107.9 . . ?
N00Q C02P H60 107.9 . . ?
C02H C02P N00Q 117(3) . . ?
C02H C02P H19 107.9 . . ?
C02H C02P H60 107.9 . . ?
H19 C02P H60 107.2 . . ?
C027 C02Q H20 109.6 . . ?
C027 C02Q H61 109.6 . . ?
C027 C02Q C02R 110(3) . . ?
H20 C02Q H61 108.2 . . ?
C02R C02Q H20 109.6 . . ?
C02R C02Q H61 109.6 . . ?
C024 C02R C02Q 111(3) . . ?
C024 C02R H21 109.4 . . ?
C024 C02R H62 109.4 . . ?
C02Q C02R H21 109.4 . . ?
C02Q C02R H62 109.4 . . ?
H21 C02R H62 108.0 . . ?
C02H C02S H22 109.5 . . ?
C02H C02S H63 109.5 . . ?
C02H C02S H64 109.5 . . ?
H22 C02S H63 109.5 . . ?
H22 C02S H64 109.5 . . ?
H63 C02S H64 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
N00L C00U C01B C00Y 58(3) . . . . ?
N00L C011 C01H C01Y 169.5(18) . . . . ?
N00M C01L C02B C022 -177(2) . . . . ?
N00N C014 C01I C02N 178(2) . . . . ?
N00N C01E C01V C019 54(3) . . . . ?
N00O C00W C02I C02O 175(2) . . . . ?
N00O C013 C020 C01C -53(3) . . . . ?
N00O C01J C01S C01C 54(3) . . . . ?
N00P C01A C02M C023 53(4) . . . . ?
N00P C01U C021 C028 174(3) . . . . ?
N00Q C024 C02R C02Q -60(4) . . . . ?
N00R C010 C01M C01O 180(2) . . . . ?
N00S C029 C02D C02L 55(3) . . . . ?
C00T C016 C01N N00M -54(3) . . . . ?
C00T C018 C01F N00M 55(3) . . . . ?
C00U N00L C011 C01H 56(2) . . . . ?
C00U N00L C015 C00Z 55(2) . . . . ?
C00W N00O C013 C020 174.8(19) . . . . ?
C00W N00O C01J C01S -171(2) . . . . ?
C00X N00L C00U C01B -171.2(17) . . . . ?
C00X N00L C011 C01H -67(2) . . . . ?
C00X N00L C015 C00Z 170.5(18) . . . . ?
C00Y C00Z C015 N00L -54(2) . . . . ?
C00Z C00Y C01B C00U -54(3) . . . . ?
C010 N00R C026 C025 -169(2) . . . . ?
C010 N00R C02G C01Q 174(2) . . . . ?
C011 N00L C00U C01B 65(2) . . . . ?
C011 N00L C015 C00Z -71(2) . . . . ?
C012 N00M C01F C018 -171.3(18) . . . . ?
C012 N00M C01L C02B 62(3) . . . . ?
C012 N00M C01N C016 170.4(17) . . . . ?
C013 N00O C00W C02I 179(2) . . . . ?
C013 N00O C01J C01S -54(3) . . . . ?
C014 N00N C01E C01V -171(2) . . . . ?
C014 N00N C01T C01R 174(2) . . . . ?
C015 N00L C00U C01B -57(2) . . . . ?
C015 N00L C011 C01H 177.6(18) . . . . ?
C016 C00T C018 C01F -52(3) . . . . ?
C017 N00R C010 C01M 62(3) . . . . ?
C017 N00R C026 C025 68(3) . . . . ?
C017 N00R C02G C01Q -69(3) . . . . ?
C018 C00T C016 C01N 52(3) . . . . ?
C019 C01R C01T N00N -55(3) . . . . ?
C01A N00P C01U C021 67(4) . . . . ?
C01A N00P C02E C01Z 53(3) . . . . ?
C01B C00Y C00Z C015 52(3) . . . . ?
C01D N00S C01P C00V 61(3) . . . . ?
C01D N00S C029 C02D 67(3) . . . . ?
C01D N00S C02J C01W -66(3) . . . . ?
C01E N00N C014 C01I -61(3) . . . . ?
C01E N00N C01T C01R 55(3) . . . . ?
C01F N00M C01L C02B 180(3) . . . . ?
C01F N00M C01N C016 52(2) . . . . ?
C01G N00O C00W C02I 60(3) . . . . ?
C01G N00O C013 C020 -67(2) . . . . ?
C01G N00O C01J C01S 68(2) . . . . ?
C01J N00O C00W C02I -62(3) . . . . ?
C01J N00O C013 C020 54(3) . . . . ?
C01K C01Q C02G N00R -55(3) . . . . ?
C01K C025 C026 N00R 53(3) . . . . ?
C01L N00M C01F C018 72(2) . . . . ?
C01L N00M C01N C016 -67(2) . . . . ?
C01N N00M C01F C018 -54(2) . . . . ?
C01N N00M C01L C02B -59(3) . . . . ?
C01P N00S C029 C02D -171(2) . . . . ?
C01P N00S C02J C01W 174(2) . . . . ?
C01Q C01K C025 C026 -52(4) . . . . ?
C01R C019 C01V C01E -51(3) . . . . ?
C01S C01C C020 C013 50(3) . . . . ?
C01T N00N C014 C01I -178(2) . . . . ?
C01T N00N C01E C01V -55(3) . . . . ?
C01U N00P C01A C02M 63(3) . . . . ?
C01U N00P C02E C01Z -72(3) . . . . ?
C01V C019 C01R C01T 52(3) . . . . ?
C01X N00P C01A C02M -173(3) . . . . ?
C01X N00P C01U C021 -55(4) . . . . ?
C01X N00P C02E C01Z 171(2) . . . . ?
C01Z C023 C02M C01A -52(4) . . . . ?
C020 C01C C01S C01J -51(3) . . . . ?
C023 C01Z C02E N00P -52(4) . . . . ?
C024 N00Q C02C C027 -52(3) . . . . ?
C024 N00Q C02P C02H -64(4) . . . . ?
C025 C01K C01Q C02G 53(4) . . . . ?
C026 N00R C010 C01M -63(3) . . . . ?
C026 N00R C02G C01Q 55(3) . . . . ?
C027 C02Q C02R C024 57(4) . . . . ?
C029 N00S C01P C00V -61(3) . . . . ?
C029 N00S C02J C01W 55(3) . . . . ?
C029 C02D C02L C01W -54(4) . . . . ?
C02A N00N C014 C01I 62(3) . . . . ?
C02A N00N C01E C01V 67(3) . . . . ?
C02A N00N C01T C01R -67(3) . . . . ?
C02C N00Q C024 C02R 55(3) . . . . ?
C02C N00Q C02P C02H 176(3) . . . . ?
C02C C027 C02Q C02R -54(4) . . . . ?
C02E N00P C01A C02M -54(3) . . . . ?
C02E N00P C01U C021 -171(3) . . . . ?
C02E C01Z C023 C02M 51(4) . . . . ?
C02F C00V C01P N00S -178(2) . . . . ?
C02G N00R C010 C01M 179(2) . . . . ?
C02G N00R C026 C025 -54(3) . . . . ?
C02J N00S C01P C00V -179(2) . . . . ?
C02J N00S C029 C02D -54(3) . . . . ?
C02J C01W C02L C02D 53(3) . . . . ?
C02K N00Q C024 C02R 171(2) . . . . ?
C02K N00Q C02C C027 -167(3) . . . . ?
C02K N00Q C02P C02H 58(4) . . . . ?
C02L C01W C02J N00S -55(3) . . . . ?
C02P N00Q C024 C02R -65(3) . . . . ?
C02P N00Q C02C C027 73(3) . . . . ?
C02Q C027 C02C N00Q 53(4) . . . . ?
C02S C02H C02P N00Q -179(3) . . . . ?

