#------------------------------------------------------------------------------
#$Date: 2020-05-06 20:10:16 +0300 (Wed, 06 May 2020) $
#$Revision: 251814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517645.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_4517645
loop_
_publ_author_name
'Luo, Xu-Feng'
'Han, Hua-Bo'
'Yan, Zhi-Ping'
'Wu, Zheng-Guang'
'Su, Jian'
'Zou, Jian-Wei'
'Zhu, Zi-Qi'
'Zheng, You-Xuan'
'Zuo, Jing-Lin'
_publ_section_title
;
 Multi-color Circularly Polarized Photoluminescence and
 Electroluminescence with 1,2-Diaminecyclohexane Enantiomers.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c02400
_journal_year                    2020
_chemical_formula_sum            'C40.33 H36.67 Cl0.67 N6'
_chemical_formula_weight         629.06
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   25.7273(12)
_cell_length_b                   25.7273(12)
_cell_length_c                   25.9151(10)
_cell_measurement_reflns_used    7605
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.41
_cell_volume                     14855.0(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38086
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5976
_refine_diff_density_max         0.370
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+147.8752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2372
_reflns_number_gt                4423
_reflns_number_total             6052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am0c02400_si_004.cif
_cod_data_source_block           20191105_s_dpa_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4517645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl00 Cl 0.6667 0.3333 0.58833(16) 0.0935(11) Uani 1 3 d S . .
N002 N 0.89732(15) 0.68525(16) 0.46498(14) 0.0256(8) Uani 1 1 d . . .
N003 N 0.88824(16) 0.62207(16) 0.55848(14) 0.0265(8) Uani 1 1 d . A .
Cl1 Cl 0.6667 0.3333 0.7013(2) 0.182(3) Uani 1 3 d S . .
N005 N 0.68305(18) 0.47028(19) 0.51259(15) 0.0388(10) Uani 1 1 d . A .
N006 N 0.79846(18) 0.6633(2) 0.36106(17) 0.0455(12) Uani 1 1 d . . .
N007 N 0.78456(19) 0.4814(2) 0.60993(17) 0.0427(11) Uani 1 1 d . A .
N008 N 0.68630(18) 0.54338(18) 0.4301(2) 0.0484(13) Uani 1 1 d . . .
C009 C 0.84281(19) 0.63425(19) 0.47975(16) 0.0228(9) Uani 1 1 d . A .
C00A C 0.79125(19) 0.61257(19) 0.44840(16) 0.0236(9) Uani 1 1 d . . .
C00B C 0.94350(19) 0.67467(19) 0.44714(16) 0.0241(9) Uani 1 1 d . . .
C00C C 0.90218(19) 0.74221(19) 0.45683(16) 0.0246(9) Uani 1 1 d . . .
C00D C 0.73484(19) 0.52514(19) 0.50256(17) 0.0252(10) Uani 1 1 d . . .
C00E C 0.91505(18) 0.58682(19) 0.56851(17) 0.0250(10) Uani 1 1 d . . .
C00F C 0.79599(19) 0.6421(2) 0.40015(18) 0.0290(10) Uani 1 1 d . A .
C00G C 0.73692(19) 0.56037(19) 0.45988(17) 0.0262(10) Uani 1 1 d . A .
C00H C 0.9338(2) 0.5824(2) 0.61772(18) 0.0303(10) Uani 1 1 d . . .
H00H H 0.9314 0.6050 0.6446 0.036 Uiso 1 1 calc R . .
C00I C 0.9562(2) 0.5440(2) 0.62681(18) 0.0316(11) Uani 1 1 d . . .
H00I H 0.9681 0.5407 0.6600 0.038 Uiso 1 1 calc R . .
C00J C 0.9047(2) 0.6761(2) 0.58630(16) 0.0262(10) Uani 1 1 d . . .
C00K C 0.7861(2) 0.5460(2) 0.53303(17) 0.0267(10) Uani 1 1 d . A .
C00L C 0.83942(19) 0.6012(2) 0.52367(16) 0.0247(9) Uani 1 1 d . . .
C00M C 0.9215(2) 0.5543(2) 0.52856(17) 0.0294(10) Uani 1 1 d . . .
H00M H 0.9105 0.5579 0.4951 0.035 Uiso 1 1 calc R . .
C00N C 0.9308(2) 0.6290(2) 0.41231(17) 0.0314(11) Uani 1 1 d . . .
H00N H 0.8918 0.6047 0.4006 0.038 Uiso 1 1 calc R . .
C00O C 0.7853(2) 0.5100(2) 0.57624(19) 0.0313(11) Uani 1 1 d . . .
C00P C 0.9398(2) 0.7808(2) 0.41898(18) 0.0320(11) Uani 1 1 d . . .
H00P H 0.9616 0.7692 0.3981 0.038 Uiso 1 1 calc R . .
C00Q C 0.9639(2) 0.7173(2) 0.59562(18) 0.0336(11) Uani 1 1 d . . .
H00Q H 0.9937 0.7092 0.5850 0.040 Uiso 1 1 calc R . .
C00R C 0.8602(2) 0.6882(2) 0.60305(18) 0.0355(11) Uani 1 1 d . . .
H00R H 0.8198 0.6601 0.5981 0.043 Uiso 1 1 calc R . .
C00S C 0.9612(2) 0.5108(2) 0.58748(19) 0.0340(11) Uani 1 1 d . . .
H00S H 0.9757 0.4848 0.5940 0.041 Uiso 1 1 calc R . .
C00T C 0.9444(2) 0.5164(2) 0.53857(19) 0.0324(11) Uani 1 1 d . . .
H00T H 0.9483 0.4946 0.5117 0.039 Uiso 1 1 calc R . .
C00U C 1.0021(2) 0.7110(2) 0.46376(19) 0.0352(11) Uani 1 1 d . . .
H00U H 1.0113 0.7419 0.4871 0.042 Uiso 1 1 calc R . .
C00V C 0.8696(2) 0.7599(2) 0.48689(19) 0.0360(11) Uani 1 1 d . . .
H00V H 0.8437 0.7342 0.5120 0.043 Uiso 1 1 calc R . .
C00W C 0.9450(2) 0.8362(2) 0.4121(2) 0.0420(13) Uani 1 1 d . . .
H00W H 0.9702 0.8616 0.3865 0.050 Uiso 1 1 calc R . .
C00X C 0.9765(3) 0.6194(2) 0.39475(19) 0.0409(13) Uani 1 1 d . . .
H00X H 0.9676 0.5882 0.3718 0.049 Uiso 1 1 calc R . .
C00Y C 0.9799(3) 0.7711(2) 0.6209(2) 0.0439(13) Uani 1 1 d . . .
H00Y H 1.0200 0.7982 0.6278 0.053 Uiso 1 1 calc R . .
C00Z C 0.9362(3) 0.7838(2) 0.6357(2) 0.0443(13) Uani 1 1 d . . .
H00Z H 0.9467 0.8203 0.6515 0.053 Uiso 1 1 calc R . .
C010 C 0.8767(3) 0.7424(3) 0.6271(2) 0.0462(14) Uani 1 1 d . . .
H010 H 0.8471 0.7509 0.6375 0.055 Uiso 1 1 calc R . .
C011 C 0.9133(3) 0.8545(2) 0.4427(2) 0.0493(14) Uani 1 1 d . . .
H011 H 0.9176 0.8923 0.4384 0.059 Uiso 1 1 calc R . .
C012 C 0.6522(2) 0.4656(2) 0.5612(2) 0.0438(13) Uani 1 1 d . . .
H01A H 0.6812 0.4885 0.5873 0.066 Uiso 1 1 calc R A .
H01B H 0.6298 0.4243 0.5716 0.066 Uiso 1 1 calc R . .
H01C H 0.6253 0.4809 0.5567 0.066 Uiso 1 1 calc R . .
C013 C 1.0471(2) 0.7009(3) 0.4454(2) 0.0477(14) Uani 1 1 d . . .
H013 H 1.0863 0.7253 0.4566 0.057 Uiso 1 1 calc R . .
C014 C 0.6671(2) 0.5863(3) 0.4208(2) 0.0441(13) Uani 1 1 d . A .
H01D H 0.6294 0.5734 0.4376 0.066 Uiso 1 1 calc R . .
H01E H 0.6626 0.5895 0.3843 0.066 Uiso 1 1 calc R . .
H01F H 0.6966 0.6248 0.4341 0.066 Uiso 1 1 calc R . .
C015 C 0.5958(2) 0.3812(2) 0.4727(2) 0.0421(13) Uani 1 1 d . A .
H01G H 0.5699 0.3786 0.5010 0.050 Uiso 1 1 calc R . .
H01H H 0.6132 0.3565 0.4815 0.050 Uiso 1 1 calc R . .
C016 C 0.8753(3) 0.8161(3) 0.4798(2) 0.0491(14) Uani 1 1 d . . .
H016 H 0.8532 0.8277 0.5002 0.059 Uiso 1 1 calc R . .
C017 C 1.0344(3) 0.6555(3) 0.4110(2) 0.0504(15) Uani 1 1 d . . .
H017 H 1.0649 0.6493 0.3988 0.061 Uiso 1 1 calc R . .
C018 C 0.6002(2) 0.4584(2) 0.3875(2) 0.0520(16) Uani 1 1 d . . .
H01I H 0.5896 0.4858 0.3711 0.062 Uiso 0.661(12) 1 calc PR A 1
H01J H 0.6274 0.4532 0.3650 0.062 Uiso 0.661(12) 1 calc PR A 1
H01K H 0.6096 0.4798 0.3549 0.062 Uiso 0.339(12) 1 d PR A 2
H01L H 0.5721 0.4660 0.4064 0.062 Uiso 0.339(12) 1 d PR A 2
C019 C 0.6449(3) 0.4448(3) 0.4672(2) 0.070(2) Uani 1 1 d . . .
H019 H 0.6720 0.4416 0.4424 0.084 Uiso 0.661(12) 1 calc PR A 1
H01M H 0.6183 0.4596 0.4788 0.084 Uiso 0.339(12) 1 d PR A 2
C01A C 0.5582(3) 0.3563(3) 0.4243(3) 0.069(2) Uani 1 1 d . . .
H01N H 0.5797 0.3451 0.4002 0.083 Uiso 0.661(12) 1 calc PR A 1
H01O H 0.5212 0.3202 0.4333 0.083 Uiso 0.661(12) 1 calc PR A 1
H01P H 0.5551 0.3178 0.4178 0.083 Uiso 0.339(12) 1 d PR A 2
H01Q H 0.5181 0.3481 0.4330 0.083 Uiso 0.339(12) 1 d PR A 2
C01B C 0.6304(3) 0.4836(3) 0.4428(3) 0.028(2) Uani 0.661(12) 1 d P A 1
H01R H 0.6033 0.4904 0.4646 0.034 Uiso 0.661(12) 1 calc PR A 1
C01C C 0.5434(4) 0.3974(3) 0.3987(3) 0.039(2) Uani 0.661(12) 1 d P A 1
H01S H 0.5163 0.4038 0.4203 0.047 Uiso 0.661(12) 1 calc PR A 1
H01T H 0.5229 0.3797 0.3665 0.047 Uiso 0.661(12) 1 calc PR A 1
C1 C 0.5725(9) 0.3863(8) 0.3782(7) 0.053(6) Uani 0.339(12) 1 d P A 2
H1A H 0.5368 0.3709 0.3568 0.064 Uiso 0.339(12) 1 calc PR A 2
H1B H 0.6017 0.3797 0.3602 0.064 Uiso 0.339(12) 1 calc PR A 2
C2 C 0.6562(6) 0.4770(6) 0.4185(6) 0.032(4) Uani 0.339(12) 1 d P A 2
H2 H 0.6837 0.4695 0.3979 0.039 Uiso 0.339(12) 1 calc PR A 2
C0AA C 0.6601(12) 0.3624(10) 0.6480(8) 0.073(6) Uani 0.33 1 d P . .
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'
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
C0AA Cl00 C0AA 49.0(10) 3_665 2_655 ?
C0AA Cl00 C0AA 49.0(10) 3_665 . ?
C0AA Cl00 C0AA 49.0(10) 2_655 . ?
C009 N002 C00C 122.2(3) . . ?
C009 N002 C00B 116.5(3) . . ?
C00C N002 C00B 119.8(3) . . ?
C00E N003 C00L 120.0(4) . . ?
C00E N003 C00J 122.0(3) . . ?
C00L N003 C00J 117.7(3) . . ?
C0AA Cl1 C0AA 53.7(12) 3_665 2_655 ?
C0AA Cl1 C0AA 53.7(12) 3_665 . ?
C0AA Cl1 C0AA 53.7(12) 2_655 . ?
C00D N005 C019 113.0(4) . . ?
C00D N005 C012 116.6(4) . . ?
C019 N005 C012 116.2(5) . . ?
C00G N008 C014 118.8(4) . . ?
C00G N008 C2 109.8(6) . . ?
C014 N008 C2 131.0(7) . . ?
C00G N008 C01B 117.5(4) . . ?
C014 N008 C01B 107.4(5) . . ?
C2 N008 C01B 38.0(6) . . ?
C00L C009 C00A 117.9(4) . . ?
C00L C009 N002 121.1(4) . . ?
C00A C009 N002 120.8(4) . . ?
C00G C00A C009 123.1(4) . . ?
C00G C00A C00F 118.1(4) . . ?
C009 C00A C00F 118.5(4) . . ?
C00N C00B C00U 119.3(4) . . ?
C00N C00B N002 120.6(4) . . ?
C00U C00B N002 120.1(4) . . ?
C00V C00C C00P 119.0(4) . . ?
C00V C00C N002 120.1(4) . . ?
C00P C00C N002 120.9(4) . . ?
C00K C00D N005 121.6(4) . . ?
C00K C00D C00G 118.1(4) . . ?
N005 C00D C00G 120.3(4) . . ?
C00H C00E C00M 118.9(4) . . ?
C00H C00E N003 121.6(4) . . ?
C00M C00E N003 119.5(4) . . ?
N006 C00F C00A 177.2(6) . . ?
N008 C00G C00A 121.0(4) . . ?
N008 C00G C00D 120.4(4) . . ?
C00A C00G C00D 118.7(4) . . ?
C00I C00H C00E 120.0(4) . . ?
C00I C00H H00H 120.0 . . ?
C00E C00H H00H 120.0 . . ?
C00S C00I C00H 121.0(4) . . ?
C00S C00I H00I 119.5 . . ?
C00H C00I H00I 119.5 . . ?
C00Q C00J C00R 119.4(4) . . ?
C00Q C00J N003 120.9(4) . . ?
C00R C00J N003 119.7(4) . . ?
C00D C00K C00L 123.0(4) . . ?
C00D C00K C00O 118.9(4) . . ?
C00L C00K C00O 118.2(4) . . ?
C009 C00L N003 121.0(4) . . ?
C009 C00L C00K 119.0(4) . . ?
N003 C00L C00K 120.1(4) . . ?
C00E C00M C00T 120.1(4) . . ?
C00E C00M H00M 120.0 . . ?
C00T C00M H00M 120.0 . . ?
C00B C00N C00X 120.1(5) . . ?
C00B C00N H00N 119.9 . . ?
C00X C00N H00N 119.9 . . ?
N007 C00O C00K 179.5(6) . . ?
C00W C00P C00C 120.4(5) . . ?
C00W C00P H00P 119.8 . . ?
C00C C00P H00P 119.8 . . ?
C00J C00Q C00Y 120.7(5) . . ?
C00J C00Q H00Q 119.7 . . ?
C00Y C00Q H00Q 119.7 . . ?
C010 C00R C00J 119.4(5) . . ?
C010 C00R H00R 120.3 . . ?
C00J C00R H00R 120.3 . . ?
C00T C00S C00I 119.2(4) . . ?
C00T C00S H00S 120.4 . . ?
C00I C00S H00S 120.4 . . ?
C00S C00T C00M 120.8(5) . . ?
C00S C00T H00T 119.6 . . ?
C00M C00T H00T 119.6 . . ?
C00B C00U C013 119.6(5) . . ?
C00B C00U H00U 120.2 . . ?
C013 C00U H00U 120.2 . . ?
C00C C00V C016 120.2(5) . . ?
C00C C00V H00V 119.9 . . ?
C016 C00V H00V 119.9 . . ?
C00P C00W C011 120.8(5) . . ?
C00P C00W H00W 119.6 . . ?
C011 C00W H00W 119.6 . . ?
C017 C00X C00N 120.4(5) . . ?
C017 C00X H00X 119.8 . . ?
C00N C00X H00X 119.8 . . ?
C00Z C00Y C00Q 119.9(5) . . ?
C00Z C00Y H00Y 120.1 . . ?
C00Q C00Y H00Y 120.1 . . ?
C00Y C00Z C010 119.7(5) . . ?
C00Y C00Z H00Z 120.2 . . ?
C010 C00Z H00Z 120.2 . . ?
C00Z C010 C00R 120.9(5) . . ?
C00Z C010 H010 119.5 . . ?
C00R C010 H010 119.5 . . ?
C016 C011 C00W 119.1(5) . . ?
C016 C011 H011 120.5 . . ?
C00W C011 H011 120.5 . . ?
N005 C012 H01A 109.5 . . ?
N005 C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
N005 C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C017 C013 C00U 121.0(5) . . ?
C017 C013 H013 119.5 . . ?
C00U C013 H013 119.5 . . ?
N008 C014 H01D 109.5 . . ?
N008 C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
N008 C014 H01F 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C019 C015 C01A 113.3(5) . . ?
C019 C015 H01G 108.9 . . ?
C01A C015 H01G 108.9 . . ?
C019 C015 H01H 108.9 . . ?
C01A C015 H01H 108.9 . . ?
H01G C015 H01H 107.7 . . ?
C011 C016 C00V 120.5(5) . . ?
C011 C016 H016 119.7 . . ?
C00V C016 H016 119.7 . . ?
C00X C017 C013 119.5(5) . . ?
C00X C017 H017 120.3 . . ?
C013 C017 H017 120.3 . . ?
C2 C018 C01C 119.4(7) . . ?
C2 C018 C01B 36.9(6) . . ?
C01C C018 C01B 105.3(5) . . ?
C2 C018 C1 104.0(10) . . ?
C01C C018 C1 39.0(7) . . ?
C01B C018 C1 115.9(8) . . ?
C2 C018 H01I 125.1 . . ?
C01C C018 H01I 110.7 . . ?
C01B C018 H01I 110.7 . . ?
C1 C018 H01I 129.5 . . ?
C2 C018 H01J 73.8 . . ?
C01C C018 H01J 110.7 . . ?
C01B C018 H01J 110.7 . . ?
C1 C018 H01J 72.0 . . ?
H01I C018 H01J 108.8 . . ?
C2 C018 H01K 110.9 . . ?
C01C C018 H01K 125.5 . . ?
C01B C018 H01K 128.0 . . ?
C1 C018 H01K 111.0 . . ?
H01I C018 H01K 44.7 . . ?
H01J C018 H01K 64.1 . . ?
C2 C018 H01L 111.0 . . ?
C01C C018 H01L 71.9 . . ?
C01B C018 H01L 74.2 . . ?
C1 C018 H01L 110.9 . . ?
H01I C018 H01L 64.3 . . ?
H01J C018 H01L 173.0 . . ?
H01K C018 H01L 109.0 . . ?
C01B C019 C2 40.7(6) . . ?
C01B C019 N005 114.1(6) . . ?
C2 C019 N005 123.0(7) . . ?
C01B C019 C015 116.7(6) . . ?
C2 C019 C015 121.6(7) . . ?
N005 C019 C015 115.2(5) . . ?
C01B C019 H019 102.7 . . ?
C2 C019 H019 62.1 . . ?
N005 C019 H019 102.7 . . ?
C015 C019 H019 102.7 . . ?
C01B C019 H01M 50.7 . . ?
C2 C019 H01M 91.3 . . ?
N005 C019 H01M 91.3 . . ?
C015 C019 H01M 91.3 . . ?
H019 C019 H01M 153.4 . . ?
C1 C01A C01C 44.3(9) . . ?
C1 C01A C015 123.3(8) . . ?
C01C C01A C015 114.6(6) . . ?
C1 C01A H01N 64.8 . . ?
C01C C01A H01N 108.6 . . ?
C015 C01A H01N 108.6 . . ?
C1 C01A H01O 127.5 . . ?
C01C C01A H01O 108.6 . . ?
C015 C01A H01O 108.6 . . ?
H01N C01A H01O 107.6 . . ?
C1 C01A H01P 106.6 . . ?
C01C C01A H01P 138.5 . . ?
C015 C01A H01P 106.5 . . ?
H01N C01A H01P 49.4 . . ?
H01O C01A H01P 61.5 . . ?
C1 C01A H01Q 106.4 . . ?
C01C C01A H01Q 68.2 . . ?
C015 C01A H01Q 106.5 . . ?
H01N C01A H01Q 142.0 . . ?
H01O C01A H01Q 46.2 . . ?
H01P C01A H01Q 106.5 . . ?
C019 C01B N008 111.6(6) . . ?
C019 C01B C018 111.7(6) . . ?
N008 C01B C018 103.7(5) . . ?
C019 C01B H01M 44.9 . . ?
N008 C01B H01M 128.5 . . ?
C018 C01B H01M 126.8 . . ?
C019 C01B H01R 109.9 . . ?
N008 C01B H01R 109.9 . . ?
C018 C01B H01R 109.9 . . ?
H01M C01B H01R 65.0 . . ?
C01A C01C C018 111.5(6) . . ?
C01A C01C H01L 128.5 . . ?
C018 C01C H01L 36.5 . . ?
C01A C01C H01Q 39.5 . . ?
C018 C01C H01Q 143.8 . . ?
H01L C01C H01Q 133.2 . . ?
C01A C01C H01S 109.3 . . ?
C018 C01C H01S 109.3 . . ?
H01L C01C H01S 72.9 . . ?
H01Q C01C H01S 75.0 . . ?
C01A C01C H01T 109.3 . . ?
C018 C01C H01T 109.3 . . ?
H01L C01C H01T 118.9 . . ?
H01Q C01C H01T 102.8 . . ?
H01S C01C H01T 108.0 . . ?
C01A C1 C018 110.6(11) . . ?
C01A C1 H1A 109.5 . . ?
C018 C1 H1A 109.5 . . ?
C01A C1 H1B 109.5 . . ?
C018 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C019 C2 C018 113.3(10) . . ?
C019 C2 N008 108.2(10) . . ?
C018 C2 N008 109.5(10) . . ?
C019 C2 H2 108.6 . . ?
C018 C2 H2 108.6 . . ?
N008 C2 H2 108.6 . . ?
C0AA C0AA C0AA 60.000(3) 2_655 3_665 ?
C0AA C0AA Cl1 63.2(6) 2_655 . ?
C0AA C0AA Cl1 63.2(6) 3_665 . ?
C0AA C0AA Cl00 65.5(5) 2_655 . ?
C0AA C0AA Cl00 65.5(5) 3_665 . ?
Cl1 C0AA Cl00 120.0(11) . . ?
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
Cl00 C0AA 1.76(2) 3_665 ?
Cl00 C0AA 1.76(2) 2_655 ?
Cl00 C0AA 1.76(2) . ?
N002 C009 1.412(5) . ?
N002 C00C 1.423(5) . ?
N002 C00B 1.422(5) . ?
N003 C00E 1.411(6) . ?
N003 C00L 1.416(5) . ?
N003 C00J 1.430(6) . ?
Cl1 C0AA 1.62(2) 3_665 ?
Cl1 C0AA 1.62(2) 2_655 ?
Cl1 C0AA 1.62(2) . ?
N005 C00D 1.398(6) . ?
N005 C019 1.460(7) . ?
N005 C012 1.463(6) . ?
N006 C00F 1.137(6) . ?
N007 C00O 1.135(6) . ?
N008 C00G 1.383(6) . ?
N008 C014 1.439(6) . ?
N008 C2 1.512(14) . ?
N008 C01B 1.526(8) . ?
C009 C00L 1.397(6) . ?
C009 C00A 1.411(6) . ?
C00A C00G 1.403(6) . ?
C00A C00F 1.437(6) . ?
C00B C00N 1.385(6) . ?
C00B C00U 1.387(6) . ?
C00C C00V 1.378(6) . ?
C00C C00P 1.387(6) . ?
C00D C00K 1.394(6) . ?
C00D C00G 1.414(6) . ?
C00E C00H 1.389(6) . ?
C00E C00M 1.392(6) . ?
C00H C00I 1.389(6) . ?
C00H H00H 0.9300 . ?
C00I C00S 1.377(7) . ?
C00I H00I 0.9300 . ?
C00J C00Q 1.374(6) . ?
C00J C00R 1.397(6) . ?
C00K C00L 1.417(6) . ?
C00K C00O 1.447(6) . ?
C00M C00T 1.393(6) . ?
C00M H00M 0.9300 . ?
C00N C00X 1.393(7) . ?
C00N H00N 0.9300 . ?
C00P C00W 1.373(7) . ?
C00P H00P 0.9300 . ?
C00Q C00Y 1.395(7) . ?
C00Q H00Q 0.9300 . ?
C00R C010 1.386(7) . ?
C00R H00R 0.9300 . ?
C00S C00T 1.370(7) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U C013 1.388(7) . ?
C00U H00U 0.9300 . ?
C00V C016 1.390(7) . ?
C00V H00V 0.9300 . ?
C00W C011 1.379(8) . ?
C00W H00W 0.9300 . ?
C00X C017 1.370(8) . ?
C00X H00X 0.9300 . ?
C00Y C00Z 1.373(8) . ?
C00Y H00Y 0.9300 . ?
C00Z C010 1.378(8) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 C016 1.374(8) . ?
C011 H011 0.9300 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C013 C017 1.374(8) . ?
C013 H013 0.9300 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 C019 1.492(7) . ?
C015 C01A 1.516(8) . ?
C015 H01G 0.9700 . ?
C015 H01H 0.9700 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 C2 1.504(15) . ?
C018 C01C 1.545(9) . ?
C018 C01B 1.606(9) . ?
C018 C1 1.638(18) . ?
C018 H01I 0.9700 . ?
C018 H01J 0.9700 . ?
C018 H01K 0.9700 . ?
C018 H01L 0.9700 . ?
C019 C01B 1.381(10) . ?
C019 C2 1.457(16) . ?
C019 H019 0.9800 . ?
C019 H01M 0.9800 . ?
C01A C1 1.370(19) . ?
C01A C01C 1.452(10) . ?
C01A H01N 0.9700 . ?
C01A H01O 0.9700 . ?
C01A H01P 0.9700 . ?
C01A H01Q 0.9700 . ?
C01B H01M 1.0745 . ?
C01B H01R 0.9800 . ?
C01C H01S 0.9700 . ?
C01C H01T 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2 0.9800 . ?
C0AA C0AA 1.46(3) 2_655 ?
C0AA C0AA 1.46(3) 3_665 ?
