#------------------------------------------------------------------------------
#$Date: 2017-02-07 09:47:01 +0200 (Tue, 07 Feb 2017) $
#$Revision: 191854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/76/7227637.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_7227637
loop_
_publ_author_name
'Smirnov, Andrey S.'
'Nikolaev, Dmitriy N.'
'Gurzhiy, Vlad V.'
'Smirnov, Sergey N.'
'Suslonov, Vitaliy S.'
'Garabadzhiu, Alexander V.'
'Davidovich, Pavel B.'
_publ_section_title
;
 Conformational stabilization of isatin Schiff bases --
 biologically active chemical probes
;
_journal_issue                   17
_journal_name_full               'RSC Adv.'
_journal_page_first              10070
_journal_paper_doi               10.1039/C6RA26779C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         '0.5(C30 H24 Br4 Cd2 N4 O2)'
_chemical_formula_sum            'C15 H12 Br2 Cd N2 O'
_chemical_formula_weight         508.49
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                93.876(6)
_cell_angle_beta                 98.487(4)
_cell_angle_gamma                107.037(6)
_cell_formula_units_Z            4
_cell_length_a                   7.2618(3)
_cell_length_b                   11.2036(10)
_cell_length_c                   20.2141(11)
_cell_measurement_reflns_used    3350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6420
_cell_measurement_theta_min      3.8750
_cell_volume                     1544.48(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -28.00   70.00   1.0000   77.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.4139   19.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   27.00   1.0000   77.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.4139  -99.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -85.00   12.00   1.0000   77.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.4139  -38.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega  -77.00  -48.00   1.0000   77.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.4139  -38.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   39.00   1.0000   77.5000
omega____ theta____ kappa____ phi______ frames
    -       12.1327  -57.0000 -150.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0400221000
_diffrn_orient_matrix_UB_12      0.0616993000
_diffrn_orient_matrix_UB_13      0.0171909000
_diffrn_orient_matrix_UB_21      0.0772307000
_diffrn_orient_matrix_UB_22      -0.0176898000
_diffrn_orient_matrix_UB_23      0.0181854000
_diffrn_orient_matrix_UB_31      0.0565793000
_diffrn_orient_matrix_UB_32      0.0180429000
_diffrn_orient_matrix_UB_33      -0.0254923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11894
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.980
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.3548
_exptl_crystal_size_mid          0.2105
_exptl_crystal_size_min          0.0495
_refine_diff_density_max         3.394
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         11894
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1433P)²+4.0359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9405
_reflns_number_total             11894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra26779c2.cif
_cod_data_source_block           Compound_6_as_v
_cod_original_cell_volume        1544.46(18)
_cod_database_code               7227637
_shelxl_version_number           2013-4
_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.
;
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4621(16) 0.5379(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C8' \\sim C9': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.01
Uanis(N12') = Uanis(O11')
Uanis(C3') = Uanis(C2')
Uanis(N12) = Uanis(O11) = Uanis(Cd13)
Uanis(C13) = Uanis(C3) = Uanis(C2)
Uanis(N1) = Uanis(C4)
Uanis(C6) = Uanis(C9)
Uanis(C7') = Uanis(C8') = Uanis(C6') = Uanis(C9')
Uanis(C18) = Uanis(C17) = Uanis(C16)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C6'(H6'), C7'(H7'), C8'(H8'), C9'(H9'), C14'(H14'), C15'(H15'),
 C16'(H16'), C17'(H17'), C18'(H18')
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10'(H10D,H10E,H10F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.4616(16) 0.0796(11) 0.0937(5) 0.014(2) Uani 1 1 d . .
C2 C 0.5496(19) 0.1970(13) 0.0804(7) 0.0130(17) Uani 1 1 d . .
C3 C 0.6800(18) 0.2733(13) 0.1438(6) 0.0130(17) Uani 1 1 d . .
C4 C 0.6504(19) 0.1822(13) 0.1947(6) 0.014(2) Uani 1 1 d . .
C5 C 0.5198(19) 0.0690(13) 0.1629(6) 0.015(3) Uani 1 1 d . .
C6 C 0.4652(19) -0.0345(14) 0.1955(7) 0.016(2) Uani 1 1 d . .
H6 H 0.3763 -0.1111 0.1725 0.020 Uiso 1 1 calc R .
C7 C 0.542(2) -0.0254(14) 0.2630(7) 0.020(3) Uani 1 1 d . .
H7 H 0.5033 -0.0962 0.2869 0.024 Uiso 1 1 calc R .
C8 C 0.674(2) 0.0839(14) 0.2959(7) 0.019(3) Uani 1 1 d . .
H8 H 0.7268 0.0865 0.3420 0.023 Uiso 1 1 calc R .
C9 C 0.7337(19) 0.1939(14) 0.2631(7) 0.016(2) Uani 1 1 d . .
H9 H 0.8241 0.2702 0.2860 0.020 Uiso 1 1 calc R .
C10 C 0.323(2) -0.0206(13) 0.0477(7) 0.019(3) Uani 1 1 d . .
H10A H 0.3777 -0.0898 0.0412 0.029 Uiso 1 1 calc GR .
H10B H 0.2935 0.0102 0.0044 0.029 Uiso 1 1 calc GR .
H10C H 0.2021 -0.0506 0.0662 0.029 Uiso 1 1 calc GR .
O11 O 0.5251(12) 0.2376(8) 0.0256(4) 0.0117(3) Uani 1 1 d . .
N12 N 0.7847(15) 0.3824(10) 0.1377(5) 0.0117(3) Uani 1 1 d . .
Cd13 Cd 0.73121(13) 0.44946(9) 0.02577(4) 0.0117(3) Uani 1 1 d . .
C13 C 0.9107(18) 0.4683(13) 0.1928(6) 0.0130(17) Uani 1 1 d . .
Br14 Br 0.50292(19) 0.55889(13) 0.09139(6) 0.0155(3) Uani 1 1 d . .
C14 C 0.841(2) 0.4901(13) 0.2515(7) 0.018(3) Uani 1 1 d . .
H14 H 0.7100 0.4468 0.2557 0.021 Uiso 1 1 calc R .
Br15 Br 1.01877(19) 0.66432(13) 0.02747(7) 0.0156(3) Uani 1 1 d . .
C15 C 0.965(2) 0.5765(15) 0.3038(7) 0.029(4) Uani 1 1 d . .
H15 H 0.9209 0.5902 0.3448 0.034 Uiso 1 1 calc R .
C16 C 1.154(2) 0.6431(14) 0.2962(7) 0.0223(19) Uani 1 1 d . .
H16 H 1.2378 0.7051 0.3308 0.027 Uiso 1 1 calc R .
C17 C 1.218(2) 0.6173(14) 0.2375(7) 0.0223(19) Uani 1 1 d . .
H17 H 1.3492 0.6584 0.2328 0.027 Uiso 1 1 calc R .
C18 C 1.093(2) 0.5322(14) 0.1853(8) 0.0223(19) Uani 1 1 d . .
H18 H 1.1370 0.5188 0.1441 0.027 Uiso 1 1 calc R .
N1' N -0.0215(15) -0.0707(10) 0.2436(5) 0.011(2) Uani 1 1 d . .
C2' C 0.0617(18) -0.0399(12) 0.3089(6) 0.010(2) Uani 1 1 d . .
Cd13' Cd 0.23468(13) 0.00737(9) 0.46187(4) 0.0136(3) Uani 1 1 d . .
C3' C 0.1901(18) 0.0977(12) 0.3168(6) 0.010(2) Uani 1 1 d . .
Br14' Br 0.51195(19) 0.12492(13) 0.56689(6) 0.0173(3) Uani 1 1 d . .
C4' C 0.1632(19) 0.1389(13) 0.2488(6) 0.014(3) Uani 1 1 d . .
Br15' Br 0.00145(19) 0.16357(13) 0.47929(7) 0.0182(4) Uani 1 1 d . .
C5' C 0.0317(19) 0.0313(13) 0.2064(7) 0.014(3) Uani 1 1 d . .
C6' C -0.023(2) 0.0360(14) 0.1391(6) 0.0165(8) Uani 1 1 d . .
H6' H -0.1124 -0.0356 0.1116 0.020 Uiso 1 1 calc R .
C7' C 0.0518(19) 0.1451(13) 0.1118(7) 0.0165(8) Uani 1 1 d . .
H7' H 0.0155 0.1486 0.0650 0.020 Uiso 1 1 calc R .
C8' C 0.1839(19) 0.2532(14) 0.1533(6) 0.0165(8) Uani 1 1 d . U
H8' H 0.2362 0.3283 0.1341 0.020 Uiso 1 1 calc R .
C9' C 0.2368(19) 0.2482(14) 0.2229(6) 0.0165(8) Uani 1 1 d . U
H9' H 0.3224 0.3201 0.2512 0.020 Uiso 1 1 calc R .
C10' C -0.153(2) -0.1934(14) 0.2154(7) 0.021(3) Uani 1 1 d . .
H10D H -0.1763 -0.2473 0.2514 0.032 Uiso 1 1 calc GR .
H10E H -0.0941 -0.2311 0.1823 0.032 Uiso 1 1 calc GR .
H10F H -0.2773 -0.1849 0.1934 0.032 Uiso 1 1 calc GR .
O11' O 0.0416(13) -0.1022(8) 0.3562(4) 0.0134(16) Uani 1 1 d . .
N12' N 0.2925(16) 0.1433(10) 0.3738(5) 0.0134(16) Uani 1 1 d . .
C13' C 0.4111(19) 0.2731(13) 0.3902(6) 0.014(3) Uani 1 1 d . .
C14' C 0.330(2) 0.3686(14) 0.3799(7) 0.020(3) Uani 1 1 d . .
H14' H 0.1974 0.3501 0.3592 0.024 Uiso 1 1 calc R .
C15' C 0.447(2) 0.4943(14) 0.4005(7) 0.024(4) Uani 1 1 d . .
H15' H 0.3923 0.5608 0.3942 0.029 Uiso 1 1 calc R .
C16' C 0.634(3) 0.5197(16) 0.4288(8) 0.031(4) Uani 1 1 d . .
H16' H 0.7114 0.6046 0.4422 0.037 Uiso 1 1 calc R .
C17' C 0.717(2) 0.4219(16) 0.4392(7) 0.026(4) Uani 1 1 d . .
H17' H 0.8517 0.4402 0.4582 0.031 Uiso 1 1 calc R .
C18' C 0.599(2) 0.2984(13) 0.4207(6) 0.016(3) Uani 1 1 d . .
H18' H 0.6501 0.2312 0.4298 0.019 Uiso 1 1 calc R .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -12 -11 0.0115 -1.2426 -12.2607 -11.0808 -0.9967 -0.0806 -0.0091
-2 -7 26 0.1269 -1.6464 -6.7584 26.1910 -0.0326 0.4687 -0.8828
-8 10 -10 0.0853 -8.3663 9.5062 -9.9693 0.0803 -0.9956 -0.0477
10 -7 -4 0.1032 10.1459 -6.6041 -3.6422 -0.0640 0.8342 0.5477
10 -8 3 0.0969 9.6679 -8.2213 2.6909 -0.0741 0.9410 0.3301
1 12 12 0.0279 0.8818 12.0898 12.4631 0.9955 0.0809 -0.0497
-1 8 -25 0.1257 -0.5033 8.2723 -25.2041 0.0570 -0.6436 0.7633
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
C2 N1 C5 109.7(12) . .
C2 N1 C10 126.9(11) . .
C5 N1 C10 123.3(11) . .
N1 C2 C3 109.4(11) . .
O11 C2 N1 125.7(13) . .
O11 C2 C3 124.9(12) . .
C4 C3 C2 102.9(11) . .
N12 C3 C2 116.6(11) . .
N12 C3 C4 140.2(13) . .
C5 C4 C3 108.0(11) . .
C5 C4 C9 120.6(12) . .
C9 C4 C3 131.3(13) . .
C4 C5 N1 110.0(11) . .
C6 C5 N1 127.5(13) . .
C6 C5 C4 122.5(12) . .
C5 C6 H6 120.9 . .
C5 C6 C7 118.3(14) . .
C7 C6 H6 120.9 . .
C6 C7 H7 119.5 . .
C8 C7 C6 121.0(13) . .
C8 C7 H7 119.5 . .
C7 C8 H8 119.0 . .
C7 C8 C9 122.1(13) . .
C9 C8 H8 119.0 . .
C4 C9 C8 115.6(13) . .
C4 C9 H9 122.2 . .
C8 C9 H9 122.2 . .
N1 C10 H10A 109.5 . .
N1 C10 H10B 109.5 . .
N1 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C2 O11 Cd13 112.9(8) . .
C3 N12 Cd13 115.2(9) . .
C3 N12 C13 123.8(11) . .
C13 N12 Cd13 120.7(8) . .
O11 Cd13 N12 70.2(3) . .
O11 Cd13 Br14 84.2(2) . 2_665
O11 Cd13 Br14 94.7(2) . .
O11 Cd13 Br15 84.8(2) . 2_765
O11 Cd13 Br15 168.5(2) . .
N12 Cd13 Br14 150.6(2) . 2_665
N12 Cd13 Br14 79.0(3) . .
N12 Cd13 Br15 95.3(3) . 2_765
N12 Cd13 Br15 106.0(3) . .
Br14 Cd13 Br14 89.34(5) 2_665 .
Br14 Cd13 Br15 96.50(5) 2_665 2_765
Br14 Cd13 Br15 174.06(5) . 2_765
Br15 Cd13 Br14 101.85(5) . 2_665
Br15 Cd13 Br14 95.16(5) . .
Br15 Cd13 Br15 84.75(5) . 2_765
C14 C13 N12 120.0(11) . .
C18 C13 N12 118.9(12) . .
C18 C13 C14 121.0(14) . .
Cd13 Br14 Cd13 90.66(5) 2_665 .
C13 C14 H14 120.5 . .
C15 C14 C13 118.9(13) . .
C15 C14 H14 120.5 . .
Cd13 Br15 Cd13 95.25(5) . 2_765
C14 C15 H15 119.9 . .
C14 C15 C16 120.2(14) . .
C16 C15 H15 119.9 . .
C15 C16 H16 120.6 . .
C17 C16 C15 118.8(14) . .
C17 C16 H16 120.6 . .
C16 C17 H17 119.6 . .
C16 C17 C18 120.8(14) . .
C18 C17 H17 119.6 . .
C13 C18 C17 120.2(15) . .
C13 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C2' N1' C5' 111.8(11) . .
C2' N1' C10' 124.2(11) . .
C5' N1' C10' 124.1(11) . .
N1' C2' C3' 107.0(10) . .
O11' C2' N1' 129.9(12) . .
O11' C2' C3' 123.1(12) . .
Br14' Cd13' Br14' 85.79(5) . 2_656
Br14' Cd13' Br15' 94.55(5) . .
Br14' Cd13' Br15' 172.31(5) 2_656 .
Br15' Cd13' Br14' 98.97(5) 2_556 2_656
Br15' Cd13' Br14' 100.67(5) 2_556 .
Br15' Cd13' Br15' 88.52(5) 2_556 .
O11' Cd13' Br14' 83.7(2) . 2_656
O11' Cd13' Br14' 167.9(2) . .
O11' Cd13' Br15' 87.0(2) . 2_556
O11' Cd13' Br15' 95.1(2) . .
O11' Cd13' N12' 70.4(3) . .
N12' Cd13' Br14' 104.8(3) . .
N12' Cd13' Br14' 95.9(3) . 2_656
N12' Cd13' Br15' 151.3(3) . 2_556
N12' Cd13' Br15' 76.6(3) . .
C4' C3' C2' 105.4(11) . .
N12' C3' C2' 117.4(11) . .
N12' C3' C4' 137.1(12) . .
Cd13' Br14' Cd13' 94.21(5) . 2_656
C5' C4' C3' 105.4(11) . .
C9' C4' C3' 134.0(13) . .
C9' C4' C5' 120.6(12) . .
Cd13' Br15' Cd13' 91.48(5) 2_556 .
N1' C5' C4' 110.4(11) . .
C6' C5' N1' 128.6(13) . .
C6' C5' C4' 120.9(12) . .
C5' C6' H6' 120.3 . .
C5' C6' C7' 119.5(14) . .
C7' C6' H6' 120.3 . .
C6' C7' H7' 119.9 . .
C6' C7' C8' 120.3(12) . .
C8' C7' H7' 119.9 . .
C7' C8' H8' 120.1 . .
C9' C8' C7' 119.8(13) . .
C9' C8' H8' 120.1 . .
C4' C9' C8' 118.9(14) . .
C4' C9' H9' 120.5 . .
C8' C9' H9' 120.5 . .
N1' C10' H10D 109.5 . .
N1' C10' H10E 109.5 . .
N1' C10' H10F 109.5 . .
H10D C10' H10E 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
C2' O11' Cd13' 113.8(8) . .
C3' N12' Cd13' 115.0(9) . .
C3' N12' C13' 123.8(11) . .
C13' N12' Cd13' 120.4(8) . .
C14' C13' N12' 120.7(12) . .
C18' C13' N12' 118.4(12) . .
C18' C13' C14' 120.7(14) . .
C13' C14' H14' 120.4 . .
C13' C14' C15' 119.3(14) . .
C15' C14' H14' 120.4 . .
C14' C15' H15' 119.9 . .
C16' C15' C14' 120.2(15) . .
C16' C15' H15' 119.9 . .
C15' C16' H16' 119.6 . .
C15' C16' C17' 120.7(15) . .
C17' C16' H16' 119.6 . .
C16' C17' H17' 120.8 . .
C18' C17' C16' 118.4(14) . .
C18' C17' H17' 120.8 . .
C13' C18' C17' 120.6(14) . .
C13' C18' H18' 119.7 . .
C17' C18' H18' 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.348(17) .
N1 C5 1.423(16) .
N1 C10 1.435(18) .
C2 C3 1.514(19) .
C2 O11 1.234(15) .
C3 C4 1.492(17) .
C3 N12 1.260(17) .
C4 C5 1.39(2) .
C4 C9 1.407(18) .
C5 C6 1.359(19) .
C6 H6 0.9500 .
C6 C7 1.381(19) .
C7 H7 0.9500 .
C7 C8 1.37(2) .
C8 H8 0.9500 .
C8 C9 1.424(18) .
C9 H9 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
O11 Cd13 2.407(9) .
N12 Cd13 2.445(10) .
N12 C13 1.428(18) .
Cd13 Br14 2.7624(16) .
Cd13 Br14 2.6828(15) 2_665
Cd13 Br15 2.6792(16) .
Cd13 Br15 2.7977(16) 2_765
C13 C14 1.393(19) .
C13 C18 1.346(19) .
Br14 Cd13 2.6828(15) 2_665
C14 H14 0.9500 .
C14 C15 1.39(2) .
Br15 Cd13 2.7977(16) 2_765
C15 H15 0.9500 .
C15 C16 1.40(2) .
C16 H16 0.9500 .
C16 C17 1.38(2) .
C17 H17 0.9500 .
C17 C18 1.39(2) .
C18 H18 0.9500 .
N1' C2' 1.344(16) .
N1' C5' 1.401(16) .
N1' C10' 1.446(18) .
C2' C3' 1.533(18) .
C2' O11' 1.222(14) .
Cd13' Br14' 2.7780(16) 2_656
Cd13' Br14' 2.6649(17) .
Cd13' Br15' 2.6472(16) 2_556
Cd13' Br15' 2.8080(17) .
Cd13' O11' 2.406(9) .
Cd13' N12' 2.424(10) .
C3' C4' 1.484(17) .
C3' N12' 1.260(17) .
Br14' Cd13' 2.7780(16) 2_656
C4' C5' 1.43(2) .
C4' C9' 1.358(19) .
Br15' Cd13' 2.6473(16) 2_556
C5' C6' 1.369(18) .
C6' H6' 0.9500 .
C6' C7' 1.374(19) .
C7' H7' 0.9500 .
C7' C8' 1.43(2) .
C8' H8' 0.9500 .
C8' C9' 1.413(17) .
C9' H9' 0.9500 .
C10' H10D 0.9800 .
C10' H10E 0.9800 .
C10' H10F 0.9800 .
N12' C13' 1.443(18) .
C13' C14' 1.376(19) .
C13' C18' 1.348(19) .
C14' H14' 0.9500 .
C14' C15' 1.41(2) .
C15' H15' 0.9500 .
C15' C16' 1.33(2) .
C16' H16' 0.9500 .
C16' C17' 1.41(2) .
C17' H17' 0.9500 .
C17' C18' 1.39(2) .
C18' H18' 0.9500 .
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.4641 7961 6911
2 0.5359 7940 6911
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4621(16)
2 0.5379(16)
