# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_231220n1_0ma
_database_code_depnum_ccdc_archive 'CCDC 2381419'
loop_
_audit_author_name
_audit_author_address
Hui
;guangxi university
China
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd Cl4, 2(C12 H28 N)'
_chemical_formula_sum            'C24 H56 Cd Cl4 N2'
_chemical_formula_weight         626.90
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.768(2)
_cell_length_b                   13.9365(9)
_cell_length_c                   15.0048(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.374(2)
_cell_angle_gamma                90
_cell_volume                     6464.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4859
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0497 before and 0.0284 after correction.
The Ratio of minimum to maximum transmission is 0.9097.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4966
_reflns_number_total             7351
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+4.0475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0820
_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
 C14-C00V = C13-C00U
 1.54 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C1) = Uanis(C10) = Uanis(C22)
Uanis(C2) = Uanis(C7) = Uanis(C00U) = Uanis(C00V) = Uanis(C14) = Uanis(C13)
4. Others
 Sof(C00V)=Sof(H1)=Sof(HK)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=1-FVAR(1)
 Sof(C00U)=Sof(H00)=Sof(HJ)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(H5C)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=Sof(H4C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C009(H2,H), C00A(H00A,H00B), C00B(H00C,H00D), C00C(H00E,H00F), C00D(H00G,
 H00H), C00E(H3,HA), C00G(H00L,H00M), C00H(H00N,H00O), C00J(H4,HB), C00K(H5,HC),
  C00L(H00S,H00T), C00M(H00U,H00V), C00U(H00,HJ), C00V(H1,HK), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C10(H10A,H10B), C22(H22A,H22B)
5.b Idealised Me refined as rotating group:
 C00F(H00I,H00J,H00K), C00I(H00P,H00Q,H00R), C00N(H00W,H00X,H00Y), C00O(H6,HD,
 HE), C00Q(H7,HF,HG), C00R(H00Z,HH,HI), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd00 Cd 0.87342(2) 0.74607(2) 0.40845(2) 0.04302(7) Uani 1 1 d . . . . .
Cl02 Cl 0.92512(2) 0.65855(6) 0.34938(6) 0.0578(2) Uani 1 1 d . . . . .
Cl03 Cl 0.80879(3) 0.80265(6) 0.28044(6) 0.0678(2) Uani 1 1 d . . . . .
Cl04 Cl 0.84629(3) 0.63789(6) 0.50508(6) 0.0710(2) Uani 1 1 d . . . . .
Cl05 Cl 0.90947(3) 0.88363(6) 0.50518(7) 0.0767(3) Uani 1 1 d . . . . .
N006 N 0.75446(6) 0.48569(14) 0.60399(13) 0.0348(5) Uani 1 1 d . . . . .
N007 N 0.500000 0.4067(2) 0.250000 0.0363(7) Uani 1 2 d S T P . .
N008 N 1.000000 0.5810(2) 0.750000 0.0413(7) Uani 1 2 d S T P . .
C009 C 0.49271(9) 0.34213(18) 0.16440(18) 0.0419(6) Uani 1 1 d . . . . .
H2 H 0.516653 0.297348 0.177810 0.050 Uiso 1 1 calc R U . . .
H H 0.466630 0.304956 0.155574 0.050 Uiso 1 1 calc R U . . .
C00A C 0.74690(8) 0.53085(18) 0.50724(16) 0.0375(6) Uani 1 1 d . . . . .
H00A H 0.774805 0.548380 0.502757 0.045 Uiso 1 1 calc R U . . .
H00B H 0.734528 0.482347 0.459548 0.045 Uiso 1 1 calc R U . . .
C00B C 0.71210(8) 0.4584(2) 0.61707(18) 0.0449(6) Uani 1 1 d . . . . .
H00C H 0.718478 0.428573 0.678623 0.054 Uiso 1 1 calc R U . . .
H00D H 0.695985 0.516652 0.617399 0.054 Uiso 1 1 calc R U . . .
C00C C 0.77730(9) 0.55803(18) 0.67973(17) 0.0429(6) Uani 1 1 d . . . . .
H00E H 0.803672 0.578280 0.669292 0.051 Uiso 1 1 calc R U . . .
H00F H 0.758918 0.614070 0.672426 0.051 Uiso 1 1 calc R U . . .
C00D C 0.78222(8) 0.39600(18) 0.61135(19) 0.0433(6) Uani 1 1 d . . . . .
H00G H 0.780291 0.357680 0.663773 0.052 Uiso 1 1 calc R U . . .
H00H H 0.769790 0.358483 0.554289 0.052 Uiso 1 1 calc R U . . .
C00E C 0.53891(8) 0.47169(18) 0.26315(19) 0.0441(6) Uani 1 1 d . . . . .
H3 H 0.532640 0.513499 0.208567 0.053 Uiso 1 1 calc R U . . .
HA H 0.542447 0.512025 0.317894 0.053 Uiso 1 1 calc R U . . .
C00F C 0.71452(9) 0.6539(2) 0.3856(2) 0.0566(8) Uani 1 1 d . . . . .
H00I H 0.701546 0.605170 0.339772 0.085 Uiso 1 1 calc R U . . .
H00J H 0.742849 0.668657 0.383766 0.085 Uiso 1 1 calc R U . . .
H00K H 0.696914 0.710649 0.371441 0.085 Uiso 1 1 calc R U . . .
C00G C 0.82953(8) 0.41214(19) 0.6250(2) 0.0477(7) Uani 1 1 d . . . . .
H00L H 0.844354 0.434025 0.688998 0.057 Uiso 1 1 calc R U . . .
H00M H 0.832354 0.461428 0.581809 0.057 Uiso 1 1 calc R U . . .
C00H C 0.71808(9) 0.6181(2) 0.48332(19) 0.0501(7) Uani 1 1 d . . . . .
H00N H 0.730028 0.668155 0.529533 0.060 Uiso 1 1 calc R U . . .
H00O H 0.689583 0.601805 0.485095 0.060 Uiso 1 1 calc R U . . .
C00I C 0.85004(10) 0.3200(2) 0.6072(2) 0.0548(7) Uani 1 1 d . . . . .
H00P H 0.838653 0.304214 0.541233 0.082 Uiso 1 1 calc R U . . .
H00Q H 0.843659 0.269065 0.643569 0.082 Uiso 1 1 calc R U . . .
H00R H 0.880801 0.328304 0.625387 0.082 Uiso 1 1 calc R U . . .
C00J C 0.48844(10) 0.3933(2) 0.07267(19) 0.0555(8) Uani 1 1 d . . . . .
H4 H 0.515202 0.426575 0.078408 0.067 Uiso 1 1 calc R U . . .
HB H 0.465466 0.440585 0.059512 0.067 Uiso 1 1 calc R U . . .
C00K C 0.58148(9) 0.4212(2) 0.2760(2) 0.0600(8) Uani 1 1 d . . . . .
H5 H 0.590284 0.385832 0.335038 0.072 Uiso 1 1 calc R U . . .
HC H 0.577825 0.375810 0.224973 0.072 Uiso 1 1 calc R U . . .
C00L C 0.68354(9) 0.3915(2) 0.5440(2) 0.0617(8) Uani 1 1 d . . . . .
H00S H 0.699299 0.333272 0.541272 0.074 Uiso 1 1 calc R U . . .
H00T H 0.675041 0.421808 0.482353 0.074 Uiso 1 1 calc R U . . .
C00M C 0.78878(12) 0.5224(2) 0.78038(19) 0.0667(9) Uani 1 1 d . . . . .
H00U H 0.762577 0.506210 0.793645 0.080 Uiso 1 1 calc R U . . .
H00V H 0.806355 0.464907 0.788482 0.080 Uiso 1 1 calc R U . . .
C00N C 0.64344(10) 0.3669(2) 0.5693(3) 0.0705(10) Uani 1 1 d . . . . .
H00W H 0.626031 0.321676 0.524358 0.106 Uiso 1 1 calc R U . . .
H00X H 0.626990 0.424142 0.568114 0.106 Uiso 1 1 calc R U . . .
H00Y H 0.652013 0.339243 0.631409 0.106 Uiso 1 1 calc R U . . .
C00O C 0.47837(11) 0.3215(2) -0.0080(2) 0.0664(9) Uani 1 1 d . . . . .
H6 H 0.476304 0.354463 -0.065541 0.100 Uiso 1 1 calc R U . . .
HD H 0.451411 0.290207 -0.014846 0.100 Uiso 1 1 calc R U . . .
HE H 0.501050 0.274576 0.005405 0.100 Uiso 1 1 calc R U . . .
C00Q C 0.61597(11) 0.4927(3) 0.2768(3) 0.0812(11) Uani 1 1 d . . . . .
H7 H 0.607504 0.526748 0.217892 0.122 Uiso 1 1 calc R U . . .
HF H 0.642718 0.459691 0.285516 0.122 Uiso 1 1 calc R U . . .
HG H 0.619693 0.537371 0.327657 0.122 Uiso 1 1 calc R U . . .
C00R C 0.81331(14) 0.5987(3) 0.8480(2) 0.1034(15) Uani 1 1 d . . . . .
H00Z H 0.796372 0.656411 0.837770 0.155 Uiso 1 1 calc R U . . .
HH H 0.840173 0.611358 0.837535 0.155 Uiso 1 1 calc R U . . .
HI H 0.819038 0.577095 0.911706 0.155 Uiso 1 1 calc R U . . .
C00U C 0.95163(19) 0.4706(5) 0.6259(4) 0.0599(7) Uani 0.514(4) 1 d D . P A 1
H00 H 0.924850 0.500117 0.626093 0.072 Uiso 0.514(4) 1 calc R U P A 1
HJ H 0.958173 0.417139 0.669840 0.072 Uiso 0.514(4) 1 calc R U P A 1
C00V C 0.95723(19) 0.5277(5) 0.5782(4) 0.0599(7) Uani 0.486(4) 1 d D . P A 2
H1 H 0.979484 0.551373 0.554406 0.072 Uiso 0.486(4) 1 calc R U P A 2
HK H 0.936668 0.579159 0.573440 0.072 Uiso 0.486(4) 1 calc R U P A 2
C1 C 0.9391(2) 0.7003(5) 0.7192(5) 0.0626(8) Uani 0.478(4) 1 d . . P A 3
H1A H 0.931177 0.686209 0.652251 0.075 Uiso 0.478(4) 1 calc R U P A 3
H1B H 0.955714 0.759254 0.732767 0.075 Uiso 0.478(4) 1 calc R U P A 3
C2 C 0.9775(2) 0.4986(5) 0.6806(5) 0.0599(7) Uani 0.486(4) 1 d . . P A 2
H2A H 0.998786 0.448942 0.684330 0.072 Uiso 0.486(4) 1 calc R U P A 2
H2B H 0.955233 0.470701 0.701826 0.072 Uiso 0.486(4) 1 calc R U P A 2
C3 C 0.92408(19) 0.6375(5) 0.7498(5) 0.0626(8) Uani 0.522(4) 1 d . . P A 4
H3A H 0.927871 0.609443 0.811202 0.075 Uiso 0.522(4) 1 calc R U P A 4
H3B H 0.907518 0.593829 0.700755 0.075 Uiso 0.522(4) 1 calc R U P A 4
C7 C 0.9877(2) 0.5421(5) 0.6530(4) 0.0599(7) Uani 0.514(4) 1 d . . P A 1
H7A H 1.013051 0.512271 0.645122 0.072 Uiso 0.514(4) 1 calc R U P A 1
H7B H 0.979613 0.595422 0.609022 0.072 Uiso 0.514(4) 1 calc R U P A 1
C10 C 0.9657(2) 0.6616(5) 0.7390(5) 0.0626(8) Uani 0.522(4) 1 d . . P A 4
H10A H 0.979026 0.711273 0.784686 0.075 Uiso 0.522(4) 1 calc R U P A 4
H10B H 0.959783 0.689670 0.676788 0.075 Uiso 0.522(4) 1 calc R U P A 4
C22 C 0.9640(2) 0.6182(6) 0.7783(6) 0.0626(8) Uani 0.478(4) 1 d . . P A 3
H22A H 0.975437 0.639254 0.843507 0.075 Uiso 0.478(4) 1 calc R U P A 3
H22B H 0.943983 0.566034 0.775470 0.075 Uiso 0.478(4) 1 calc R U P A 3
C5 C 0.9014(3) 0.7426(5) 0.7390(6) 0.0626(8) Uani 0.522(4) 1 d . . P A 4
H5A H 0.897504 0.767630 0.677177 0.094 Uiso 0.522(4) 1 calc R U P A 4
H5B H 0.919514 0.785193 0.785823 0.094 Uiso 0.522(4) 1 calc R U P A 4
H5C H 0.873771 0.736916 0.747797 0.094 Uiso 0.522(4) 1 calc R U P A 4
C4 C 0.8959(3) 0.7079(6) 0.7518(7) 0.0626(8) Uani 0.478(4) 1 d . . P A 3
H4A H 0.875093 0.749792 0.709473 0.094 Uiso 0.478(4) 1 calc R U P A 3
H4B H 0.903984 0.733147 0.814866 0.094 Uiso 0.478(4) 1 calc R U P A 3
H4C H 0.883454 0.645332 0.750250 0.094 Uiso 0.478(4) 1 calc R U P A 3
C13 C 0.9476(2) 0.4361(6) 0.5259(4) 0.0599(7) Uani 0.514(4) 1 d D . P A 1
H13A H 0.939279 0.488933 0.482566 0.090 Uiso 0.514(4) 1 calc R U P A 1
H13B H 0.926172 0.386483 0.506714 0.090 Uiso 0.514(4) 1 calc R U P A 1
H13C H 0.975007 0.411366 0.525981 0.090 Uiso 0.514(4) 1 calc R U P A 1
C14 C 0.9340(2) 0.4419(5) 0.5180(5) 0.0599(7) Uani 0.486(4) 1 d D . P A 2
H14A H 0.928424 0.455875 0.452358 0.090 Uiso 0.486(4) 1 calc R U P A 2
H14B H 0.907071 0.430553 0.528688 0.090 Uiso 0.486(4) 1 calc R U P A 2
H14C H 0.951895 0.385890 0.535333 0.090 Uiso 0.486(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd00 Cl02 2.4776(7) . ?
Cd00 Cl03 2.4693(8) . ?
Cd00 Cl04 2.4538(8) . ?
Cd00 Cl05 2.4576(8) . ?
N006 C00A 1.525(3) . ?
N006 C00B 1.513(3) . ?
N006 C00C 1.518(3) . ?
N006 C00D 1.528(3) . ?
N007 C009 1.521(3) . ?
N007 C009 1.521(3) 2_655 ?
N007 C00E 1.522(3) . ?
N007 C00E 1.522(3) 2_655 ?
N008 C2 1.561(7) 2_756 ?
N008 C2 1.561(7) . ?
N008 C7 1.479(6) . ?
N008 C7 1.479(6) 2_756 ?
N008 C10 1.557(7) 2_756 ?
N008 C10 1.557(7) . ?
N008 C22 1.475(7) . ?
N008 C22 1.475(7) 2_756 ?
C009 H2 0.9700 . ?
C009 H 0.9700 . ?
C009 C00J 1.515(4) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00H 1.508(4) . ?
C00B H00C 0.9700 . ?
C00B H00D 0.9700 . ?
C00B C00L 1.505(4) . ?
C00C H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00C C00M 1.514(4) . ?
C00D H00G 0.9700 . ?
C00D H00H 0.9700 . ?
C00D C00G 1.511(4) . ?
C00E H3 0.9700 . ?
C00E HA 0.9700 . ?
C00E C00K 1.517(4) . ?
C00F H00I 0.9600 . ?
C00F H00J 0.9600 . ?
C00F H00K 0.9600 . ?
C00F C00H 1.516(4) . ?
C00G H00L 0.9700 . ?
C00G H00M 0.9700 . ?
C00G C00I 1.514(4) . ?
C00H H00N 0.9700 . ?
C00H H00O 0.9700 . ?
C00I H00P 0.9600 . ?
C00I H00Q 0.9600 . ?
C00I H00R 0.9600 . ?
C00J H4 0.9700 . ?
C00J HB 0.9700 . ?
C00J C00O 1.520(4) . ?
C00K H5 0.9700 . ?
C00K HC 0.9700 . ?
C00K C00Q 1.504(4) . ?
C00L H00S 0.9700 . ?
C00L H00T 0.9700 . ?
C00L C00N 1.523(4) . ?
C00M H00U 0.9700 . ?
C00M H00V 0.9700 . ?
C00M C00R 1.506(4) . ?
C00N H00W 0.9600 . ?
C00N H00X 0.9600 . ?
C00N H00Y 0.9600 . ?
C00O H6 0.9600 . ?
C00O HD 0.9600 . ?
C00O HE 0.9600 . ?
C00Q H7 0.9600 . ?
C00Q HF 0.9600 . ?
C00Q HG 0.9600 . ?
C00R H00Z 0.9600 . ?
C00R HH 0.9600 . ?
C00R HI 0.9600 . ?
C00U H00 0.9700 . ?
C00U HJ 0.9700 . ?
C00U C7 1.496(9) . ?
C00U C13 1.5401(10) . ?
C00V H1 0.9700 . ?
C00V HK 0.9700 . ?
C00V C2 1.513(10) . ?
C00V C14 1.5395(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C22 1.510(11) . ?
C1 C4 1.647(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C10 1.467(10) . ?
C3 C5 1.626(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
Cl03 Cd00 Cl02 113.00(3) . . ?
Cl04 Cd00 Cl02 109.49(3) . . ?
Cl04 Cd00 Cl03 105.69(3) . . ?
Cl04 Cd00 Cl05 109.13(3) . . ?
Cl05 Cd00 Cl02 110.10(3) . . ?
Cl05 Cd00 Cl03 109.29(3) . . ?
C00A N006 C00D 108.12(18) . . ?
C00B N006 C00A 111.16(19) . . ?
C00B N006 C00C 108.40(18) . . ?
C00B N006 C00D 109.52(18) . . ?
C00C N006 C00A 108.82(18) . . ?
C00C N006 C00D 110.82(19) . . ?
C009 N007 C009 107.4(3) . 2_655 ?
C009 N007 C00E 110.59(14) . . ?
C009 N007 C00E 110.60(14) 2_655 2_655 ?
C009 N007 C00E 110.63(14) 2_655 . ?
C009 N007 C00E 110.63(14) . 2_655 ?
C00E N007 C00E 107.0(3) . 2_655 ?
C7 N008 C2 32.8(3) 2_756 2_756 ?
C7 N008 C2 107.5(5) . 2_756 ?
C7 N008 C7 137.0(6) . 2_756 ?
C7 N008 C10 102.0(4) 2_756 2_756 ?
C7 N008 C10 108.7(4) . 2_756 ?
C10 N008 C10 87.7(6) 2_756 . ?
C22 N008 C22 138.8(7) . 2_756 ?
N007 C009 H2 108.4 . . ?
N007 C009 H 108.4 . . ?
H2 C009 H 107.5 . . ?
C00J C009 N007 115.5(2) . . ?
C00J C009 H2 108.4 . . ?
C00J C009 H 108.4 . . ?
N006 C00A H00A 108.1 . . ?
N006 C00A H00B 108.1 . . ?
H00A C00A H00B 107.3 . . ?
C00H C00A N006 116.8(2) . . ?
C00H C00A H00A 108.1 . . ?
C00H C00A H00B 108.1 . . ?
N006 C00B H00C 108.3 . . ?
N006 C00B H00D 108.3 . . ?
H00C C00B H00D 107.4 . . ?
C00L C00B N006 115.9(2) . . ?
C00L C00B H00C 108.3 . . ?
C00L C00B H00D 108.3 . . ?
N006 C00C H00E 108.5 . . ?
N006 C00C H00F 108.5 . . ?
H00E C00C H00F 107.5 . . ?
C00M C00C N006 115.2(2) . . ?
C00M C00C H00E 108.5 . . ?
C00M C00C H00F 108.5 . . ?
N006 C00D H00G 108.2 . . ?
N006 C00D H00H 108.2 . . ?
H00G C00D H00H 107.3 . . ?
C00G C00D N006 116.6(2) . . ?
C00G C00D H00G 108.2 . . ?
C00G C00D H00H 108.2 . . ?
N007 C00E H3 108.3 . . ?
N007 C00E HA 108.3 . . ?
H3 C00E HA 107.4 . . ?
C00K C00E N007 115.9(2) . . ?
C00K C00E H3 108.3 . . ?
C00K C00E HA 108.3 . . ?
H00I C00F H00J 109.5 . . ?
H00I C00F H00K 109.5 . . ?
H00J C00F H00K 109.5 . . ?
C00H C00F H00I 109.5 . . ?
C00H C00F H00J 109.5 . . ?
C00H C00F H00K 109.5 . . ?
C00D C00G H00L 109.6 . . ?
C00D C00G H00M 109.6 . . ?
C00D C00G C00I 110.2(2) . . ?
H00L C00G H00M 108.1 . . ?
C00I C00G H00L 109.6 . . ?
C00I C00G H00M 109.6 . . ?
C00A C00H C00F 109.7(2) . . ?
C00A C00H H00N 109.7 . . ?
C00A C00H H00O 109.7 . . ?
C00F C00H H00N 109.7 . . ?
C00F C00H H00O 109.7 . . ?
H00N C00H H00O 108.2 . . ?
C00G C00I H00P 109.5 . . ?
C00G C00I H00Q 109.5 . . ?
C00G C00I H00R 109.5 . . ?
H00P C00I H00Q 109.5 . . ?
H00P C00I H00R 109.5 . . ?
H00Q C00I H00R 109.5 . . ?
C009 C00J H4 109.6 . . ?
C009 C00J HB 109.6 . . ?
C009 C00J C00O 110.1(2) . . ?
H4 C00J HB 108.2 . . ?
C00O C00J H4 109.6 . . ?
C00O C00J HB 109.6 . . ?
C00E C00K H5 109.5 . . ?
C00E C00K HC 109.5 . . ?
H5 C00K HC 108.1 . . ?
C00Q C00K C00E 110.5(3) . . ?
C00Q C00K H5 109.5 . . ?
C00Q C00K HC 109.5 . . ?
C00B C00L H00S 109.7 . . ?
C00B C00L H00T 109.7 . . ?
C00B C00L C00N 109.7(2) . . ?
H00S C00L H00T 108.2 . . ?
C00N C00L H00S 109.7 . . ?
C00N C00L H00T 109.7 . . ?
C00C C00M H00U 109.7 . . ?
C00C C00M H00V 109.7 . . ?
H00U C00M H00V 108.2 . . ?
C00R C00M C00C 109.9(3) . . ?
C00R C00M H00U 109.7 . . ?
C00R C00M H00V 109.7 . . ?
C00L C00N H00W 109.5 . . ?
C00L C00N H00X 109.5 . . ?
C00L C00N H00Y 109.5 . . ?
H00W C00N H00X 109.5 . . ?
H00W C00N H00Y 109.5 . . ?
H00X C00N H00Y 109.5 . . ?
C00J C00O H6 109.5 . . ?
C00J C00O HD 109.5 . . ?
C00J C00O HE 109.5 . . ?
H6 C00O HD 109.5 . . ?
H6 C00O HE 109.5 . . ?
HD C00O HE 109.5 . . ?
C00K C00Q H7 109.5 . . ?
C00K C00Q HF 109.5 . . ?
C00K C00Q HG 109.5 . . ?
H7 C00Q HF 109.5 . . ?
H7 C00Q HG 109.5 . . ?
HF C00Q HG 109.5 . . ?
C00M C00R H00Z 109.5 . . ?
C00M C00R HH 109.5 . . ?
C00M C00R HI 109.5 . . ?
H00Z C00R HH 109.5 . . ?
H00Z C00R HI 109.5 . . ?
HH C00R HI 109.5 . . ?
H00 C00U HJ 108.7 . . ?
C7 C00U H00 110.5 . . ?
C7 C00U HJ 110.5 . . ?
C7 C00U C13 106.0(5) . . ?
C13 C00U H00 110.5 . . ?
C13 C00U HJ 110.5 . . ?
H1 C00V HK 108.1 . . ?
C2 C00V H1 109.5 . . ?
C2 C00V HK 109.5 . . ?
C2 C00V C14 110.7(6) . . ?
C14 C00V H1 109.5 . . ?
C14 C00V HK 109.5 . . ?
H1A C1 H1B 109.1 . . ?
C22 C1 H1A 111.2 . . ?
C22 C1 H1B 111.2 . . ?
C22 C1 C4 102.9(6) . . ?
C4 C1 H1A 111.2 . . ?
C4 C1 H1B 111.2 . . ?
N008 C2 H2A 108.4 . . ?
N008 C2 H2B 108.4 . . ?
C00V C2 N008 115.5(6) . . ?
C00V C2 H2A 108.4 . . ?
C00V C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
H3A C3 H3B 109.3 . . ?
C10 C3 H3A 111.5 . . ?
C10 C3 H3B 111.5 . . ?
C10 C3 C5 101.2(6) . . ?
C5 C3 H3A 111.5 . . ?
C5 C3 H3B 111.5 . . ?
N008 C7 C00U 116.3(5) . . ?
N008 C7 H7A 108.2 . . ?
N008 C7 H7B 108.2 . . ?
C00U C7 H7A 108.2 . . ?
C00U C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
N008 C10 H10A 107.5 . . ?
N008 C10 H10B 107.5 . . ?
C3 C10 N008 119.2(6) . . ?
C3 C10 H10A 107.5 . . ?
C3 C10 H10B 107.5 . . ?
H10A C10 H10B 107.0 . . ?
N008 C22 C1 115.2(6) . . ?
N008 C22 H22A 108.5 . . ?
N008 C22 H22B 108.5 . . ?
C1 C22 H22A 108.5 . . ?
C1 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C00U C13 H13A 109.5 . . ?
C00U C13 H13B 109.5 . . ?
C00U C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C00V C14 H14A 109.5 . . ?
C00V C14 H14B 109.5 . . ?
C00V C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
N006 C00A C00H C00F 179.4(2) . . . . ?
N006 C00B C00L C00N 177.2(2) . . . . ?
N006 C00C C00M C00R 176.9(3) . . . . ?
N006 C00D C00G C00I -166.2(2) . . . . ?
N007 C009 C00J C00O -176.3(2) . . . . ?
N007 C00E C00K C00Q 173.4(2) . . . . ?
C009 N007 C009 C00J -175.2(3) 2_655 . . . ?
C009 N007 C00E C00K -58.5(3) . . . . ?
C009 N007 C00E C00K 60.4(3) 2_655 . . . ?
C00A N006 C00B C00L 56.7(3) . . . . ?
C00A N006 C00C C00M -177.6(2) . . . . ?
C00A N006 C00D C00G 73.9(3) . . . . ?
C00B N006 C00A C00H 56.7(3) . . . . ?
C00B N006 C00C C00M 61.4(3) . . . . ?
C00B N006 C00D C00G -164.8(2) . . . . ?
C00C N006 C00A C00H -62.6(3) . . . . ?
C00C N006 C00B C00L 176.2(2) . . . . ?
C00C N006 C00D C00G -45.3(3) . . . . ?
C00D N006 C00A C00H 176.9(2) . . . . ?
C00D N006 C00B C00L -62.7(3) . . . . ?
C00D N006 C00C C00M -58.9(3) . . . . ?
C00E N007 C009 C00J -54.3(3) . . . . ?
C00E N007 C009 C00J 64.0(3) 2_655 . . . ?
C00E N007 C00E C00K -179.1(3) 2_655 . . . ?
C2 N008 C2 C00V -163.4(8) 2_756 . . . ?
C7 N008 C7 C00U 52.8(5) 2_756 . . . ?
C10 N008 C10 C3 -163.8(8) 2_756 . . . ?
C22 N008 C22 C1 44.2(5) 2_756 . . . ?
C5 C3 C10 N008 176.7(5) . . . . ?
C4 C1 C22 N008 167.7(6) . . . . ?
C13 C00U C7 N008 -175.8(5) . . . . ?
C14 C00V C2 N008 -176.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2381420'
loop_
_audit_author_name
_audit_author_address
Hui
;guangxi university
China
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cd, 4(C6 H14 N0.5)'
_chemical_formula_sum            'C24 H56 Br4 Cd N2'
_chemical_formula_weight         804.74
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.373(7)
_cell_length_b                   14.437(3)
_cell_length_c                   14.999(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.357(6)
_cell_angle_gamma                90
_cell_volume                     6730(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.411
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0322 after correction.
The Ratio of minimum to maximum transmission is 0.5279.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.555
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3410
_reflns_number_total             6875
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6875
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      0.956
_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)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1343
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C3-C12
 1.519 with sigma of 0.001
 N008-C12
 1.485 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C1) = Uanis(C2) = Uanis(C13)
4. Others
 Sof(HO)=Sof(HP)=Sof(HQ)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=1-FVAR(1)
 Sof(H1)=Sof(HM)=Sof(HN)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=FVAR(1)
 Sof(HJ)=Sof(HK)=Sof(HL)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=1-FVAR(2)
 Sof(H00)=Sof(HH)=Sof(HI)=Sof(C00T)=Sof(H2)=Sof(HT)=Sof(C00V)=Sof(H3)=Sof(HU)=
 FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C009(H4,H), C00A(H00A,H00B), C00B(H00C,H00D), C00C(H5,HA), C00D(H6,HB),
 C00E(H00E,H00F), C00G(H7,HC), C00H(H00J,H00K), C00I(H00L,H00M), C00M(H00Q,
 H00R), C00P(H00V,H00W), C00S(H00Z,HS), C00T(H2,HT), C00V(H3,HU), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C12(H12A,H12B), C13(H13A,H13B), C20(H20A,H20B)
5.b Idealised Me refined as rotating group:
 C00F(H00G,H00H,H00I), C00J(H8,HD,HE), C00K(H9,HF,HG), C00L(H00N,H00O,H00P),
 C00N(H00,HH,HI), C00N(HJ,HK,HL), C00O(H00S,H00T,H00U), C00Q(H1,HM,HN), C00Q(HO,
 HP,HQ), C00R(H00X,H00Y,HR)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.13066(2) 0.25067(3) 0.60962(4) 0.05363(18) Uani 1 1 d . . . . .
Br02 Br 0.07894(2) 0.34214(5) 0.67108(7) 0.0737(3) Uani 1 1 d . . . . .
Br03 Br 0.08934(3) 0.11608(6) 0.50260(7) 0.0828(3) Uani 1 1 d . . . . .
Br04 Br 0.19826(3) 0.18869(6) 0.74585(7) 0.0832(3) Uani 1 1 d . . . . .
Br05 Br 0.15694(3) 0.35825(6) 0.50596(7) 0.0851(3) Uani 1 1 d . . . . .
N006 N 0.500000 0.5942(4) 0.750000 0.0424(18) Uani 1 2 d S T P . .
N007 N 0.24803(16) 0.5143(3) 0.4132(4) 0.0454(13) Uani 1 1 d . . . . .
N008 N 0.000000 0.4133(5) 0.250000 0.055(2) Uani 1 2 d DS T P . .
C009 C 0.5086(2) 0.6565(4) 0.8359(5) 0.0533(18) Uani 1 1 d . . . . .
H4 H 0.484598 0.699102 0.822452 0.064 Uiso 1 1 calc R U . . .
H H 0.534029 0.693041 0.843937 0.064 Uiso 1 1 calc R U . . .
C00A C 0.2215(2) 0.4494(5) 0.3362(5) 0.069(2) Uani 1 1 d . . . . .
H00A H 0.238946 0.395501 0.336306 0.083 Uiso 1 1 calc R U . . .
H00B H 0.197381 0.428321 0.352186 0.083 Uiso 1 1 calc R U . . .
C00B C 0.2598(2) 0.4673(5) 0.5105(5) 0.060(2) Uani 1 1 d . . . . .
H00C H 0.276317 0.510880 0.559172 0.072 Uiso 1 1 calc R U . . .
H00D H 0.233312 0.455022 0.521264 0.072 Uiso 1 1 calc R U . . .
C00C C 0.46157(19) 0.5309(4) 0.7363(5) 0.0512(17) Uani 1 1 d . . . . .
H5 H 0.457258 0.492274 0.680666 0.061 Uiso 1 1 calc R U . . .
HA H 0.468731 0.490217 0.791430 0.061 Uiso 1 1 calc R U . . .
C00D C 0.5150(2) 0.6078(5) 0.9296(5) 0.071(2) Uani 1 1 d . . . . .
H6 H 0.489326 0.572871 0.923678 0.085 Uiso 1 1 calc R U . . .
HB H 0.538792 0.564563 0.944034 0.085 Uiso 1 1 calc R U . . .
C00E C 0.2842(2) 0.3804(5) 0.5252(6) 0.079(2) Uani 1 1 d . . . . .
H00E H 0.311900 0.391818 0.519988 0.094 Uiso 1 1 calc R U . . .
H00F H 0.268710 0.336081 0.476155 0.094 Uiso 1 1 calc R U . . .
C00F C 0.2909(3) 0.3406(5) 0.6230(6) 0.080(2) Uani 1 1 d . . . . .
H00G H 0.263439 0.330651 0.628560 0.121 Uiso 1 1 calc R U . . .
H00H H 0.307417 0.383268 0.671544 0.121 Uiso 1 1 calc R U . . .
H00I H 0.305964 0.282818 0.630785 0.121 Uiso 1 1 calc R U . . .
C00G C 0.4201(2) 0.5781(5) 0.7237(6) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.409911 0.611521 0.663482 0.084 Uiso 1 1 calc R U . . .
HC H 0.424370 0.622387 0.775069 0.084 Uiso 1 1 calc R U . . .
C00H C 0.2885(3) 0.5386(5) 0.3939(6) 0.077(2) Uani 1 1 d . . . . .
H00J H 0.302096 0.481198 0.386821 0.093 Uiso 1 1 calc R U . . .
H00K H 0.279747 0.570614 0.332873 0.093 Uiso 1 1 calc R U . . .
C00I C 0.2236(3) 0.6028(5) 0.4147(6) 0.072(2) Uani 1 1 d . . . . .
H00L H 0.239560 0.636680 0.472656 0.087 Uiso 1 1 calc R U . . .
H00M H 0.222907 0.640910 0.360861 0.087 Uiso 1 1 calc R U . . .
C00J C 0.5243(3) 0.6767(6) 1.0098(6) 0.093(3) Uani 1 1 d . . . . .
H8 H 0.501058 0.720415 0.994638 0.140 Uiso 1 1 calc R U . . .
HD H 0.550544 0.708785 1.017916 0.140 Uiso 1 1 calc R U . . .
HE H 0.527060 0.644810 1.067909 0.140 Uiso 1 1 calc R U . . .
C00K C 0.3873(2) 0.5074(6) 0.7247(7) 0.092(3) Uani 1 1 d . . . . .
H9 H 0.384072 0.462130 0.675661 0.138 Uiso 1 1 calc R U . . .
HF H 0.360146 0.537377 0.713018 0.138 Uiso 1 1 calc R U . . .
HG H 0.396571 0.477345 0.785982 0.138 Uiso 1 1 calc R U . . .
C00L C 0.3542(3) 0.6262(6) 0.4231(7) 0.098(3) Uani 1 1 d . . . . .
H00N H 0.340514 0.660141 0.364847 0.148 Uiso 1 1 calc R U . . .
H00O H 0.368695 0.573262 0.410508 0.148 Uiso 1 1 calc R U . . .
H00P H 0.374697 0.665420 0.469231 0.148 Uiso 1 1 calc R U . . .
C00M C 0.2049(3) 0.4879(6) 0.2390(7) 0.098(3) Uani 1 1 d . . . . .
H00Q H 0.228507 0.501915 0.218139 0.117 Uiso 1 1 calc R U . . .
H00R H 0.189287 0.544780 0.238197 0.117 Uiso 1 1 calc R U . . .
C00N C 0.0556(3) 0.5595(7) 0.4768(7) 0.117(4) Uani 1 1 d . . . . .
H00 H 0.028829 0.576978 0.482265 0.175 Uiso 0.61(2) 1 calc R U P A 3
HH H 0.074504 0.612080 0.490567 0.175 Uiso 0.61(2) 1 calc R U P A 3
HI H 0.068661 0.510742 0.521375 0.175 Uiso 0.61(2) 1 calc R U P A 3
HJ H 0.036509 0.608848 0.444575 0.175 Uiso 0.39(2) 1 calc R U P A 4
HK H 0.084315 0.574297 0.481288 0.175 Uiso 0.39(2) 1 calc R U P A 4
HL H 0.055029 0.551909 0.539878 0.175 Uiso 0.39(2) 1 calc R U P A 4
C00O C 0.1610(3) 0.6815(5) 0.4324(7) 0.100(3) Uani 1 1 d . . . . .
H00S H 0.161990 0.727730 0.387233 0.150 Uiso 1 1 calc R U . . .
H00T H 0.178110 0.701224 0.495988 0.150 Uiso 1 1 calc R U . . .
H00U H 0.131744 0.672895 0.427609 0.150 Uiso 1 1 calc R U . . .
C00P C 0.1786(3) 0.5902(5) 0.4105(7) 0.088(3) Uani 1 1 d . . . . .
H00V H 0.178040 0.543629 0.456605 0.105 Uiso 1 1 calc R U . . .
H00W H 0.160624 0.568798 0.347213 0.105 Uiso 1 1 calc R U . . .
C00Q C 0.0966(3) 0.2621(7) 0.2595(8) 0.131(4) Uani 1 1 d . . . . .
H1 H 0.114592 0.263839 0.222082 0.196 Uiso 0.463(13) 1 calc R U P B 1
HM H 0.076156 0.212617 0.237300 0.196 Uiso 0.463(13) 1 calc R U P B 1
HN H 0.114074 0.252045 0.325556 0.196 Uiso 0.463(13) 1 calc R U P B 1
HO H 0.088109 0.231671 0.198513 0.196 Uiso 0.537(13) 1 calc R U P B 2
HP H 0.114243 0.221114 0.308503 0.196 Uiso 0.537(13) 1 calc R U P B 2
HQ H 0.112613 0.317032 0.258306 0.196 Uiso 0.537(13) 1 calc R U P B 2
C00R C 0.1749(4) 0.4168(8) 0.1717(7) 0.146(5) Uani 1 1 d . . . . .
H00X H 0.172148 0.429922 0.106973 0.220 Uiso 1 1 calc R U . . .
H00Y H 0.147066 0.420078 0.176830 0.220 Uiso 1 1 calc R U . . .
HR H 0.186566 0.355795 0.188946 0.220 Uiso 1 1 calc R U . . .
C00S C 0.3200(3) 0.5940(7) 0.4629(8) 0.123(4) Uani 1 1 d . . . . .
H00Z H 0.333697 0.558360 0.520899 0.147 Uiso 1 1 calc R U . . .
HS H 0.306367 0.647509 0.478782 0.147 Uiso 1 1 calc R U . . .
C00T C 0.0117(6) 0.4562(12) 0.3484(13) 0.077(6) Uani 0.61(2) 1 d . . P A 3
H2 H -0.013955 0.485423 0.351546 0.093 Uiso 0.61(2) 1 calc R U P A 3
HT H 0.019466 0.406508 0.395066 0.093 Uiso 0.61(2) 1 calc R U P A 3
C00V C 0.0476(5) 0.5270(13) 0.3788(14) 0.094(7) Uani 0.61(2) 1 d . . P A 3
H3 H 0.073627 0.499563 0.376005 0.113 Uiso 0.61(2) 1 calc R U P A 3
HU H 0.039858 0.579236 0.335108 0.113 Uiso 0.61(2) 1 calc R U P A 3
C1 C 0.0725(7) 0.3549(14) 0.2492(19) 0.106(4) Uani 0.463(13) 1 d . . P A 1
H1A H 0.090114 0.399713 0.295041 0.128 Uiso 0.463(13) 1 calc R U P B 1
H1B H 0.065530 0.379801 0.185263 0.128 Uiso 0.463(13) 1 calc R U P B 1
C2 C 0.0582(6) 0.2873(13) 0.2797(16) 0.106(4) Uani 0.537(13) 1 d . . P A 2
H2A H 0.038071 0.236055 0.260593 0.128 Uiso 0.537(13) 1 calc R U P B 2
H2B H 0.066519 0.294910 0.348318 0.128 Uiso 0.537(13) 1 calc R U P B 2
C3 C 0.0411(8) 0.4692(15) 0.4200(10) 0.064(7) Uani 0.39(2) 1 d D . P A 4
H3A H 0.065556 0.428430 0.431784 0.077 Uiso 0.39(2) 1 calc R U P A 4
H3B H 0.020193 0.437808 0.440522 0.077 Uiso 0.39(2) 1 calc R U P A 4
C12 C 0.0211(7) 0.4917(8) 0.3140(9) 0.061(8) Uani 0.39(2) 1 d D . P A 4
H12A H -0.000101 0.540240 0.305449 0.073 Uiso 0.39(2) 1 calc R U P A 4
H12B H 0.043397 0.516422 0.293628 0.073 Uiso 0.39(2) 1 calc R U P A 4
C13 C 0.0372(9) 0.3666(16) 0.236(2) 0.106(4) Uani 0.537(13) 1 d . . P A 2
H13A H 0.027678 0.354150 0.167388 0.128 Uiso 0.537(13) 1 calc R U P B 2
H13B H 0.059347 0.413619 0.248655 0.128 Uiso 0.537(13) 1 calc R U P B 2
C20 C 0.0343(11) 0.3359(19) 0.267(3) 0.106(4) Uani 0.463(13) 1 d . . P A 1
H20A H 0.042753 0.316336 0.333297 0.128 Uiso 0.463(13) 1 calc R U P B 1
H20B H 0.020310 0.283322 0.227711 0.128 Uiso 0.463(13) 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 Br02 2.5946(9) . ?
Cd01 Br03 2.5772(9) . ?
Cd01 Br04 2.5900(11) . ?
Cd01 Br05 2.5675(9) . ?
N006 C009 1.511(7) 2_656 ?
N006 C009 1.511(7) . ?
N006 C00C 1.526(7) . ?
N006 C00C 1.526(7) 2_656 ?
N007 C00A 1.500(8) . ?
N007 C00B 1.526(8) . ?
N007 C00H 1.521(8) . ?
N007 C00I 1.520(8) . ?
N008 C00T 1.514(16) 2 ?
N008 C00T 1.514(16) . ?
N008 C12 1.4850(10) . ?
N008 C12 1.4850(10) 2 ?
N008 C13 1.50(3) . ?
N008 C13 1.50(3) 2 ?
N008 C20 1.55(3) 2 ?
N008 C20 1.55(3) . ?
C009 H4 0.9700 . ?
C009 H 0.9700 . ?
C009 C00D 1.515(9) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00M 1.468(11) . ?
C00B H00C 0.9700 . ?
C00B H00D 0.9700 . ?
C00B C00E 1.469(9) . ?
C00C H5 0.9700 . ?
C00C HA 0.9700 . ?
C00C C00G 1.493(9) . ?
C00D H6 0.9700 . ?
C00D HB 0.9700 . ?
C00D C00J 1.503(10) . ?
C00E H00E 0.9700 . ?
C00E H00F 0.9700 . ?
C00E C00F 1.513(11) . ?
C00F H00G 0.9600 . ?
C00F H00H 0.9600 . ?
C00F H00I 0.9600 . ?
C00G H7 0.9700 . ?
C00G HC 0.9700 . ?
C00G C00K 1.502(9) . ?
C00H H00J 0.9700 . ?
C00H H00K 0.9700 . ?
C00H C00S 1.423(11) . ?
C00I H00L 0.9700 . ?
C00I H00M 0.9700 . ?
C00I C00P 1.491(10) . ?
C00J H8 0.9600 . ?
C00J HD 0.9600 . ?
C00J HE 0.9600 . ?
C00K H9 0.9600 . ?
C00K HF 0.9600 . ?
C00K HG 0.9600 . ?
C00L H00N 0.9600 . ?
C00L H00O 0.9600 . ?
C00L H00P 0.9600 . ?
C00L C00S 1.538(11) . ?
C00M H00Q 0.9700 . ?
C00M H00R 0.9700 . ?
C00M C00R 1.529(12) . ?
C00N H00 0.9600 . ?
C00N HH 0.9600 . ?
C00N HI 0.9600 . ?
C00N HJ 0.9600 . ?
C00N HK 0.9600 . ?
C00N HL 0.9600 . ?
C00N C00V 1.471(19) . ?
C00N C3 1.54(2) . ?
C00O H00S 0.9600 . ?
C00O H00T 0.9600 . ?
C00O H00U 0.9600 . ?
C00O C00P 1.527(9) . ?
C00P H00V 0.9700 . ?
C00P H00W 0.9700 . ?
C00Q H1 0.9600 . ?
C00Q HM 0.9600 . ?
C00Q HN 0.9600 . ?
C00Q HO 0.9600 . ?
C00Q HP 0.9600 . ?
C00Q HQ 0.9600 . ?
C00Q C1 1.54(2) . ?
C00Q C2 1.465(18) . ?
C00R H00X 0.9600 . ?
C00R H00Y 0.9600 . ?
C00R HR 0.9600 . ?
C00S H00Z 0.9700 . ?
C00S HS 0.9700 . ?
C00T H2 0.9700 . ?
C00T HT 0.9700 . ?
C00T C00V 1.51(2) . ?
C00V H3 0.9700 . ?
C00V HU 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C20 1.42(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C13 1.38(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C12 1.5190(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

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
Br03 Cd01 Br02 109.31(3) . . ?
Br03 Cd01 Br04 110.22(4) . . ?
Br04 Cd01 Br02 113.37(4) . . ?
Br05 Cd01 Br02 108.99(3) . . ?
Br05 Cd01 Br03 107.59(4) . . ?
Br05 Cd01 Br04 107.17(4) . . ?
C009 N006 C009 106.9(6) . 2_656 ?
C009 N006 C00C 111.1(3) 2_656 2_656 ?
C009 N006 C00C 110.7(4) 2_656 . ?
C009 N006 C00C 110.7(4) . 2_656 ?
C009 N006 C00C 111.1(3) . . ?
C00C N006 C00C 106.5(6) 2_656 . ?
C00A N007 C00B 109.4(5) . . ?
C00A N007 C00H 108.2(5) . . ?
C00A N007 C00I 111.6(5) . . ?
C00H N007 C00B 110.4(5) . . ?
C00I N007 C00B 108.2(5) . . ?
C00I N007 C00H 109.1(5) . . ?
C00T N008 C20 111.6(14) . 2 ?
C00T N008 C20 102.8(16) 2 2 ?
C12 N008 C20 143.4(15) . 2 ?
C12 N008 C20 107.2(16) 2 2 ?
C13 N008 C13 126.4(19) 2 . ?
C13 N008 C20 25.7(13) 2 2 ?
C13 N008 C20 104.5(13) . 2 ?
C20 N008 C20 88(2) . 2 ?
N006 C009 H4 108.4 . . ?
N006 C009 H 108.4 . . ?
N006 C009 C00D 115.7(5) . . ?
H4 C009 H 107.4 . . ?
C00D C009 H4 108.4 . . ?
C00D C009 H 108.4 . . ?
N007 C00A H00A 108.4 . . ?
N007 C00A H00B 108.4 . . ?
H00A C00A H00B 107.5 . . ?
C00M C00A N007 115.6(6) . . ?
C00M C00A H00A 108.4 . . ?
C00M C00A H00B 108.4 . . ?
N007 C00B H00C 108.0 . . ?
N007 C00B H00D 108.0 . . ?
H00C C00B H00D 107.2 . . ?
C00E C00B N007 117.4(6) . . ?
C00E C00B H00C 108.0 . . ?
C00E C00B H00D 108.0 . . ?
N006 C00C H5 108.3 . . ?
N006 C00C HA 108.3 . . ?
H5 C00C HA 107.4 . . ?
C00G C00C N006 116.0(5) . . ?
C00G C00C H5 108.3 . . ?
C00G C00C HA 108.3 . . ?
C009 C00D H6 109.5 . . ?
C009 C00D HB 109.5 . . ?
H6 C00D HB 108.1 . . ?
C00J C00D C009 110.7(7) . . ?
C00J C00D H6 109.5 . . ?
C00J C00D HB 109.5 . . ?
C00B C00E H00E 109.6 . . ?
C00B C00E H00F 109.6 . . ?
C00B C00E C00F 110.3(7) . . ?
H00E C00E H00F 108.1 . . ?
C00F C00E H00E 109.6 . . ?
C00F C00E H00F 109.6 . . ?
C00E C00F H00G 109.5 . . ?
C00E C00F H00H 109.5 . . ?
C00E C00F H00I 109.5 . . ?
H00G C00F H00H 109.5 . . ?
H00G C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?
C00C C00G H7 109.8 . . ?
C00C C00G HC 109.8 . . ?
C00C C00G C00K 109.5(6) . . ?
H7 C00G HC 108.2 . . ?
C00K C00G H7 109.8 . . ?
C00K C00G HC 109.8 . . ?
N007 C00H H00J 107.9 . . ?
N007 C00H H00K 107.9 . . ?
H00J C00H H00K 107.2 . . ?
C00S C00H N007 117.7(7) . . ?
C00S C00H H00J 107.9 . . ?
C00S C00H H00K 107.9 . . ?
N007 C00I H00L 108.4 . . ?
N007 C00I H00M 108.4 . . ?
H00L C00I H00M 107.4 . . ?
C00P C00I N007 115.7(6) . . ?
C00P C00I H00L 108.4 . . ?
C00P C00I H00M 108.4 . . ?
C00D C00J H8 109.5 . . ?
C00D C00J HD 109.5 . . ?
C00D C00J HE 109.5 . . ?
H8 C00J HD 109.5 . . ?
H8 C00J HE 109.5 . . ?
HD C00J HE 109.5 . . ?
C00G C00K H9 109.5 . . ?
C00G C00K HF 109.5 . . ?
C00G C00K HG 109.5 . . ?
H9 C00K HF 109.5 . . ?
H9 C00K HG 109.5 . . ?
HF C00K HG 109.5 . . ?
H00N C00L H00O 109.5 . . ?
H00N C00L H00P 109.5 . . ?
H00O C00L H00P 109.5 . . ?
C00S C00L H00N 109.5 . . ?
C00S C00L H00O 109.5 . . ?
C00S C00L H00P 109.5 . . ?
C00A C00M H00Q 109.9 . . ?
C00A C00M H00R 109.9 . . ?
C00A C00M C00R 108.8(7) . . ?
H00Q C00M H00R 108.3 . . ?
C00R C00M H00Q 109.9 . . ?
C00R C00M H00R 109.9 . . ?
H00 C00N HH 109.5 . . ?
H00 C00N HI 109.5 . . ?
HH C00N HI 109.5 . . ?
HJ C00N HK 109.5 . . ?
HJ C00N HL 109.5 . . ?
HK C00N HL 109.5 . . ?
C00V C00N H00 109.5 . . ?
C00V C00N HH 109.5 . . ?
C00V C00N HI 109.5 . . ?
C3 C00N HJ 109.5 . . ?
C3 C00N HK 109.5 . . ?
C3 C00N HL 109.5 . . ?
H00S C00O H00T 109.5 . . ?
H00S C00O H00U 109.5 . . ?
H00T C00O H00U 109.5 . . ?
C00P C00O H00S 109.5 . . ?
C00P C00O H00T 109.5 . . ?
C00P C00O H00U 109.5 . . ?
C00I C00P C00O 110.3(7) . . ?
C00I C00P H00V 109.6 . . ?
C00I C00P H00W 109.6 . . ?
C00O C00P H00V 109.6 . . ?
C00O C00P H00W 109.6 . . ?
H00V C00P H00W 108.1 . . ?
H1 C00Q HM 109.5 . . ?
H1 C00Q HN 109.5 . . ?
HM C00Q HN 109.5 . . ?
HO C00Q HP 109.5 . . ?
HO C00Q HQ 109.5 . . ?
HP C00Q HQ 109.5 . . ?
C1 C00Q H1 109.5 . . ?
C1 C00Q HM 109.5 . . ?
C1 C00Q HN 109.5 . . ?
C2 C00Q HO 109.5 . . ?
C2 C00Q HP 109.5 . . ?
C2 C00Q HQ 109.5 . . ?
C00M C00R H00X 109.5 . . ?
C00M C00R H00Y 109.5 . . ?
C00M C00R HR 109.5 . . ?
H00X C00R H00Y 109.5 . . ?
H00X C00R HR 109.5 . . ?
H00Y C00R HR 109.5 . . ?
C00H C00S C00L 110.2(8) . . ?
C00H C00S H00Z 109.6 . . ?
C00H C00S HS 109.6 . . ?
C00L C00S H00Z 109.6 . . ?
C00L C00S HS 109.6 . . ?
H00Z C00S HS 108.1 . . ?
N008 C00T H2 107.9 . . ?
N008 C00T HT 107.9 . . ?
H2 C00T HT 107.2 . . ?
C00V C00T N008 117.7(13) . . ?
C00V C00T H2 107.9 . . ?
C00V C00T HT 107.9 . . ?
C00N C00V C00T 110.6(14) . . ?
C00N C00V H3 109.5 . . ?
C00N C00V HU 109.5 . . ?
C00T C00V H3 109.5 . . ?
C00T C00V HU 109.5 . . ?
H3 C00V HU 108.1 . . ?
C00Q C1 H1A 110.4 . . ?
C00Q C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C20 C1 C00Q 106(2) . . ?
C20 C1 H1A 110.4 . . ?
C20 C1 H1B 110.4 . . ?
C00Q C2 H2A 108.3 . . ?
C00Q C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C13 C2 C00Q 115.9(19) . . ?
C13 C2 H2A 108.3 . . ?
C13 C2 H2B 108.3 . . ?
C00N C3 H3A 109.9 . . ?
C00N C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C12 C3 C00N 109.1(12) . . ?
C12 C3 H3A 109.9 . . ?
C12 C3 H3B 109.9 . . ?
N008 C12 C3 116.0(12) . . ?
N008 C12 H12A 108.3 . . ?
N008 C12 H12B 108.3 . . ?
C3 C12 H12A 108.3 . . ?
C3 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
N008 C13 H13A 105.4 . . ?
N008 C13 H13B 105.4 . . ?
C2 C13 N008 127(2) . . ?
C2 C13 H13A 105.4 . . ?
C2 C13 H13B 105.4 . . ?
H13A C13 H13B 106.0 . . ?
N008 C20 H20A 107.5 . . ?
N008 C20 H20B 107.5 . . ?
C1 C20 N008 119(2) . . ?
C1 C20 H20A 107.5 . . ?
C1 C20 H20B 107.5 . . ?
H20A C20 H20B 107.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N006 C009 C00D C00J 178.7(5) . . . . ?
N006 C00C C00G C00K -172.3(6) . . . . ?
N007 C00A C00M C00R -173.9(7) . . . . ?
N007 C00B C00E C00F -176.8(6) . . . . ?
N007 C00H C00S C00L -169.6(7) . . . . ?
N007 C00I C00P C00O 168.8(7) . . . . ?
N008 C00T C00V C00N -178.3(13) . . . . ?
C009 N006 C009 C00D 176.0(6) 2_656 . . . ?
C009 N006 C00C C00G -60.5(7) 2_656 . . . ?
C009 N006 C00C C00G 58.1(7) . . . . ?
C00A N007 C00B C00E 59.0(7) . . . . ?
C00A N007 C00H C00S -175.1(8) . . . . ?
C00A N007 C00I C00P 47.0(9) . . . . ?
C00B N007 C00A C00M 175.3(6) . . . . ?
C00B N007 C00H C00S -55.4(10) . . . . ?
C00B N007 C00I C00P -73.3(8) . . . . ?
C00C N006 C009 C00D 55.2(7) . . . . ?
C00C N006 C009 C00D -62.9(6) 2_656 . . . ?
C00C N006 C00C C00G 178.6(7) 2_656 . . . ?
C00H N007 C00A C00M -64.4(8) . . . . ?
C00H N007 C00B C00E -60.0(8) . . . . ?
C00H N007 C00I C00P 166.6(7) . . . . ?
C00I N007 C00A C00M 55.6(8) . . . . ?
C00I N007 C00B C00E -179.2(6) . . . . ?
C00I N007 C00H C00S 63.3(10) . . . . ?
C00N C3 C12 N008 -172.0(14) . . . . ?
C00Q C1 C20 N008 -173(2) . . . . ?
C00Q C2 C13 N008 -174(2) . . . . ?
C00T N008 C00T C00V -53.1(16) 2 . . . ?
C12 N008 C12 C3 160(3) 2 . . . ?
C13 N008 C13 C2 -38(2) 2 . . . ?
C20 N008 C20 C1 154(4) 2 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
