#------------------------------------------------------------------------------
#$Date: 2025-04-05 07:26:52 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/33/1573377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573377
loop_
_publ_author_name
'Xu, Ou'
'Peng, Hui'
'Wei, Qilin'
'Kong, Linghang'
'Wang, Xiao'
'Zhang, Heng'
'Zhao, Jialong'
'Zou, Bingsuo'
_publ_section_title
;
 Large-scale preparation of Sb³⁺-activated hybrid metal halides
 with efficient tunable emission from visible to near-infrared regions for
 advanced photonic applications.
;
_journal_issue                   5
_journal_name_full               'Materials horizons'
_journal_page_first              1596
_journal_page_last               1608
_journal_paper_doi               10.1039/d4mh01197j
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'Cd Cl4, 2(C12 H28 N)'
_chemical_formula_sum            'C24 H56 Cd Cl4 N2'
_chemical_formula_weight         626.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.768(2)
_cell_length_b                   13.9365(9)
_cell_length_c                   15.0048(9)
_cell_measurement_reflns_used    4859
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.30
_cell_volume                     6464.2(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_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)'
_diffrn_ambient_temperature      296.15
_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_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_density_diffrn    1.288
_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
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.065
_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_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0340
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4966
_reflns_number_total             7351
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4mh01197j2.cif
_cod_data_source_block           231220n1_0ma
_cod_depositor_comments
'Adding full bibliography for 1573377--1573378.cif.'
_cod_original_cell_volume        6464.3(7)
_cod_database_code               1573377
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.822
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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'
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_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_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) . . . . ?
