#------------------------------------------------------------------------------
#$Date: 2025-04-22 01:34:36 +0300 (Tue, 22 Apr 2025) $
#$Revision: 299340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/02/7250291.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_7250291
loop_
_publ_author_name
'Song, Jian-Fei'
'Chen, Jia-Li'
'Gui-Quan, Guo'
'Zhu, Hong-Yan'
'Zhou, Si-Ying'
'Zhen, Xin-Rong'
'Zhang, Xiu-Qing'
_publ_section_title
;
 A Cd-based complex as multifunctional fluorescent probe for the detection
 of Fe3+, ceftriaxone sodium (CRO) and L-aspartic acid (L-Asp)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE01235F
_journal_year                    2025
_chemical_formula_moiety         'C48 H34 Br4 Cd2 N6 O12'
_chemical_formula_sum            'C49 H34 Br4 Cd2 N6 O11'
_chemical_formula_weight         1427.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2lpmsq
_audit_creation_date             2024-09-20
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2024-11-20 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.6730(10)
_cell_angle_beta                 94.8020(10)
_cell_angle_gamma                90.3810(10)
_cell_formula_units_Z            2
_cell_length_a                   10.88120(10)
_cell_length_b                   12.43520(10)
_cell_length_c                   20.2017(2)
_cell_measurement_reflns_used    18376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4260
_cell_measurement_theta_min      2.2050
_cell_volume                     2705.07(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  94.00   0.50    0.05    --   46.87  75.00 127.00  132
  2  ω     86.00 176.00   0.50    0.12    --  108.56  75.00 127.00  180
  3  ω    120.00 178.00   0.50    0.12    --  108.56  15.00 120.00  116
  4  ω     98.00 178.00   0.50    0.12    --  108.56  30.00  90.00  160
  5  ω     91.00 177.00   0.50    0.12    --  108.56  15.00  60.00  172
  6  ω     88.00 150.00   0.50    0.12    --  108.56  77.00-180.00  124
  7  ω    -70.00   9.00   0.50    0.05    --  -46.87  75.00 127.00  158
  8  ω    -51.00 -23.00   0.50    0.12    --  -88.50  61.00 120.00   56
  9  ω    -84.00 -20.00   0.50    0.12    --  -88.50  75.00 127.00  128
 10  ω    -51.00 -23.00   0.50    0.12    --  -88.50  45.00   0.00   56
 11  ω    -51.00 -16.00   0.50    0.12    --  -88.50  45.00 -30.00   70
 12  ω    -48.00 -18.00   0.50    0.12    --  -88.50  45.00 -60.00   60
 13  ω    -50.00 -17.00   0.50    0.12    --  -88.50  45.00 -90.00   66
 14  ω    -46.00 -20.00   0.50    0.12    --  -88.50  45.00-150.00   52
 15  ω    -28.00  25.00   0.50    0.05    --   46.87 -19.00 120.00  106
 16  ω     10.00  52.00   0.50    0.05    --   46.87 -75.00  -0.00   84
 17  ω    -24.00  26.00   0.50    0.05    --   46.87 -19.00   0.00  100
 18  ω    -15.00  26.00   0.50    0.05    --   46.87 -19.00-120.00   82
 19  ω     42.00  95.00   0.50    0.12    --  108.56 -94.00 -60.00  106
 20  ω     61.00  90.00   0.50    0.05    --   46.87-125.00-120.00   58
 21  ω     36.00 109.00   0.50    0.12    --  108.56-125.00-150.00  146
 22  ω     77.00 124.00   0.50    0.12    --  108.56-141.00 -68.67   94
 23  ω     38.00 111.00   0.50    0.12    --  108.56-125.00 -60.00  146
 24  ω     37.00 108.00   0.50    0.12    --  108.56-116.00   3.51  142
 25  ω     53.00 110.00   0.50    0.12    --  108.56-125.00  60.00  114
 26  ω     40.00  87.00   0.50    0.12    --  108.56-125.00  90.00   94
 27  ω     83.00 109.00   0.50    0.12    --  108.56-112.00  84.20   52
 28  ω     37.00  96.00   0.50    0.12    --  108.56 -94.00  90.00  118
 29  ω     70.00 116.00   0.50    0.12    --  108.56-134.00 175.46   92
 30  ω     36.00 108.00   0.50    0.12    --  108.56-107.00 159.29  144
 31  ω     52.00  78.00   0.50    0.12    --  108.56 -94.00 -90.00   52
 32  ω     39.00  65.00   0.50    0.12    --  108.56 -61.00-120.00   52
 33  ω     41.00  71.00   0.50    0.12    --  108.56 -61.00-180.00   60
 34  ω     43.00  68.00   0.50    0.12    --  108.56 -75.00  -0.00   50
 35  ω   -118.00 -73.00   0.50    0.12    --  -88.50 -15.00-180.00   90
 36  ω    -85.00 -43.00   0.50    0.12    --  -88.50 125.00-180.00   84
 37  ω   -145.00-119.00   0.50    0.12    --  -88.50 -15.00-180.00   52
 38  ω   -105.00 -24.00   0.50    0.05    --  -46.87 -75.00  -0.00  162
 39  ω   -115.00 -65.00   0.50    0.12    --  -88.50 -75.00  -0.00  100
 40  ω   -149.00 -84.00   0.50    0.12    --  -88.50 -94.00  60.00  130
 41  ω   -119.00 -74.00   0.50    0.05    --  -46.87-125.00  90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0844453000
_diffrn_orient_matrix_UB_12      -0.0900737000
_diffrn_orient_matrix_UB_13      -0.0280480000
_diffrn_orient_matrix_UB_21      0.0267298000
_diffrn_orient_matrix_UB_22      0.0664156000
_diffrn_orient_matrix_UB_23      -0.0571319000
_diffrn_orient_matrix_UB_31      0.1111144000
_diffrn_orient_matrix_UB_32      0.0551187000
_diffrn_orient_matrix_UB_33      0.0434426000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.215
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.372
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0592
_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)+(0.1048P)²+3.1110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9617
_reflns_number_total             10970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01235f2.cif
_cod_data_source_block           20201028-hfp-lhf-zxq-5-cd
_cod_database_code               7250291
_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   0.578
_shelx_estimated_absorpt_t_min   0.426
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C1(H1), C4(H4), C6(H6a), C8(H8), C9(H9), C11(H11), C12(H12a),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C38(H38), C39(H39), C41(H41), C46(H46), C47(H47), C49(H49)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9a), O12(H12)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.234
_oxdiff_exptl_absorpt_empirical_full_min 0.560
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.88138(3) 0.38482(3) 0.45397(2) 0.03792(12) Uani 1 1 d . . . . .
Cd2 Cd 0.36941(3) 0.40566(3) 0.95076(2) 0.04004(12) Uani 1 1 d . . . . .
Br1 Br 1.15589(10) -0.03394(7) 0.45464(7) 0.1021(4) Uani 1 1 d . . . . .
Br2 Br 0.37218(12) -0.03637(12) 0.31708(8) 0.1338(5) Uani 1 1 d . . . . .
Br3 Br 0.62989(14) 0.99077(12) 0.91037(10) 0.1715(9) Uani 1 1 d . . . . .
Br4 Br 0.12385(9) -0.16469(6) 0.99038(5) 0.0819(3) Uani 1 1 d . . . . .
O1 O 1.0900(3) 0.4033(3) 0.4852(2) 0.0499(9) Uani 1 1 d . . . . .
O2 O 1.2640(3) 0.4785(3) 0.53218(19) 0.0474(8) Uani 1 1 d . . . . .
O3 O 1.4502(4) 0.3660(4) 0.5599(4) 0.094(2) Uani 1 1 d . . . . .
H3 H 1.406420 0.419030 0.566109 0.141 Uiso 1 1 calc R U . . .
O4 O 0.7175(5) 0.2690(4) 0.4080(3) 0.0708(12) Uani 1 1 d . . . . .
O5 O 0.8995(5) 0.2002(4) 0.3969(3) 0.0732(13) Uani 1 1 d . . . . .
O6 O 0.9224(7) 0.0053(7) 0.3328(5) 0.131(3) Uani 1 1 d . . . . .
H6 H 0.948593 0.052412 0.362546 0.196 Uiso 1 1 calc R U . . .
O7 O 0.3038(4) 0.5537(3) 0.89582(19) 0.0505(8) Uani 1 1 d . . . . .
O8 O 0.4688(4) 0.5989(3) 0.96359(19) 0.0500(8) Uani 1 1 d . . . . .
O9 O 0.1948(5) 0.6938(4) 0.8278(3) 0.0830(16) Uani 1 1 d . . . . .
H9A H 0.205078 0.633456 0.839669 0.125 Uiso 1 1 calc R U . . .
O10 O 0.3090(4) 0.2279(3) 0.95360(19) 0.0499(8) Uani 1 1 d . . . . .
O11 O 0.1936(4) 0.2926(3) 0.8726(2) 0.0552(9) Uani 1 1 d . . . . .
O12 O 0.0162(5) 0.1789(4) 0.8083(3) 0.0704(12) Uani 1 1 d . . . . .
H12 H 0.069052 0.227124 0.814946 0.106 Uiso 1 1 calc R U . . .
N1 N 0.9190(4) 0.4506(4) 0.3559(2) 0.0426(9) Uani 1 1 d . . . . .
N2 N 0.9704(4) 0.5374(4) 0.1665(2) 0.0471(10) Uani 1 1 d . . . . .
H2 H 0.915857 0.581376 0.152762 0.056 Uiso 1 1 calc R U . . .
N3 N 1.2296(4) 0.4525(4) 0.0287(2) 0.0457(9) Uani 1 1 d . . . . .
N4 N 0.8549(4) 0.3375(3) 0.5572(2) 0.0395(8) Uani 1 1 d . . . . .
N5 N 0.7885(4) 0.2719(4) 0.7495(2) 0.0458(9) Uani 1 1 d . . . . .
H5 H 0.844997 0.233820 0.767523 0.055 Uiso 1 1 calc R U . . .
N6 N 0.5117(4) 0.3596(4) 0.8761(2) 0.0474(10) Uani 1 1 d . . . . .
C1 C 1.4303(7) 0.1766(7) 0.5357(5) 0.088(3) Uani 1 1 d . . . . .
H1 H 1.511415 0.170350 0.553169 0.105 Uiso 1 1 calc R U . . .
C2 C 1.3794(6) 0.2788(6) 0.5345(4) 0.0665(17) Uani 1 1 d . . . . .
C3 C 1.2587(5) 0.2884(4) 0.5072(3) 0.0461(11) Uani 1 1 d . . . . .
C4 C 1.1910(5) 0.1940(5) 0.4827(3) 0.0521(12) Uani 1 1 d . . . . .
H4 H 1.110030 0.197969 0.464541 0.063 Uiso 1 1 calc R U . . .
C5 C 1.2467(7) 0.0944(5) 0.4860(4) 0.0640(16) Uani 1 1 d . . . . .
C6 C 1.3631(8) 0.0860(6) 0.5119(5) 0.085(2) Uani 1 1 d . . . . .
H6A H 1.397860 0.018125 0.513505 0.102 Uiso 1 1 calc R U . . .
C7 C 1.1995(4) 0.3940(4) 0.5072(2) 0.0389(10) Uani 1 1 d . . . . .
C8 C 1.0255(5) 0.4322(5) 0.3294(3) 0.0476(12) Uani 1 1 d . . . . .
H8 H 1.087797 0.400047 0.354336 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0494(5) 0.4585(4) 0.2660(3) 0.0440(11) Uani 1 1 d . . . . .
H9 H 1.125205 0.443453 0.249129 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9578(5) 0.5071(4) 0.2292(2) 0.0407(10) Uani 1 1 d . . . . .
C11 C 0.8478(5) 0.5319(5) 0.2584(3) 0.0470(11) Uani 1 1 d . . . . .
H11 H 0.785688 0.568263 0.236097 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8332(5) 0.5016(5) 0.3207(3) 0.0468(11) Uani 1 1 d . . . . .
H12A H 0.759187 0.517655 0.339342 0.056 Uiso 1 1 calc R U . . .
C13 C 1.1197(6) 0.4090(5) 0.1192(3) 0.0540(13) Uani 1 1 d . . . . .
H13 H 1.104297 0.359142 0.148590 0.065 Uiso 1 1 calc R U . . .
C14 C 1.2020(6) 0.3871(5) 0.0730(3) 0.0579(15) Uani 1 1 d . . . . .
H14 H 1.242239 0.321251 0.072202 0.069 Uiso 1 1 calc R U . . .
C15 C 1.1675(5) 0.5457(4) 0.0300(3) 0.0514(12) Uani 1 1 d . . . . .
H15 H 1.182940 0.592612 -0.001084 0.062 Uiso 1 1 calc R U . . .
C16 C 1.0824(5) 0.5749(5) 0.0749(3) 0.0511(12) Uani 1 1 d . . . . .
H16 H 1.040957 0.639916 0.073599 0.061 Uiso 1 1 calc R U . . .
C17 C 1.0585(5) 0.5071(4) 0.1223(2) 0.0419(10) Uani 1 1 d . . . . .
C18 C 0.9409(4) 0.2949(4) 0.5983(2) 0.0416(10) Uani 1 1 d . . . . .
H18 H 1.018259 0.280654 0.583238 0.050 Uiso 1 1 calc R U . . .
C19 C 0.9203(4) 0.2719(4) 0.6607(3) 0.0416(10) Uani 1 1 d . . . . .
H19 H 0.982208 0.241592 0.686918 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8061(4) 0.2938(4) 0.6852(2) 0.0385(9) Uani 1 1 d . . . . .
C21 C 0.7150(5) 0.3315(5) 0.6414(3) 0.0477(12) Uani 1 1 d . . . . .
H21 H 0.635445 0.342607 0.654125 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7439(5) 0.3520(5) 0.5796(3) 0.0457(11) Uani 1 1 d . . . . .
H22 H 0.681939 0.377757 0.551286 0.055 Uiso 1 1 calc R U . . .
C23 C 0.7856(7) 0.1916(5) 0.3887(3) 0.0587(14) Uani 1 1 d . . . . .
C24 C 0.7265(7) 0.0871(6) 0.3561(3) 0.0668(17) Uani 1 1 d . . . . .
C25 C 0.7972(9) 0.0008(7) 0.3300(5) 0.088(2) Uani 1 1 d . . . . .
C26 C 0.7388(12) -0.0940(8) 0.2988(5) 0.104(3) Uani 1 1 d . . . . .
H26 H 0.785856 -0.149797 0.279953 0.125 Uiso 1 1 calc R U . . .
C27 C 0.6179(12) -0.1058(8) 0.2955(5) 0.106(3) Uani 1 1 d . . . . .
H27 H 0.581035 -0.170930 0.276301 0.127 Uiso 1 1 calc R U . . .
C28 C 0.5451(10) -0.0218(8) 0.3206(4) 0.088(3) Uani 1 1 d . . . . .
C29 C 0.5995(8) 0.0763(6) 0.3515(4) 0.0727(19) Uani 1 1 d . . . . .
H29 H 0.551049 0.132719 0.368319 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5838(6) 0.2750(5) 0.8833(3) 0.0540(13) Uani 1 1 d . . . . .
H30 H 0.572688 0.235109 0.918586 0.065 Uiso 1 1 calc R U . . .
C31 C 0.6743(6) 0.2431(5) 0.8414(3) 0.0524(13) Uani 1 1 d . . . . .
H31 H 0.721233 0.182641 0.848419 0.063 Uiso 1 1 calc R U . . .
C32 C 0.6947(5) 0.3017(4) 0.7888(2) 0.0394(10) Uani 1 1 d . . . . .
C33 C 0.6220(6) 0.3926(5) 0.7823(3) 0.0545(13) Uani 1 1 d . . . . .
H33 H 0.632645 0.435556 0.748448 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5341(7) 0.4179(5) 0.8268(3) 0.0586(15) Uani 1 1 d . . . . .
H34 H 0.487548 0.479496 0.822196 0.070 Uiso 1 1 calc R U . . .
C35 C 0.2205(5) 0.2177(4) 0.9095(3) 0.0445(11) Uani 1 1 d . . . . .
C36 C 0.1443(5) 0.1159(4) 0.8988(3) 0.0447(11) Uani 1 1 d . . . . .
C37 C 0.0454(6) 0.1006(5) 0.8490(3) 0.0585(14) Uani 1 1 d . . . . .
C38 C -0.0258(8) 0.0066(6) 0.8420(5) 0.080(2) Uani 1 1 d . . . . .
H38 H -0.090342 -0.003818 0.808592 0.096 Uiso 1 1 calc R U . . .
C39 C -0.0026(7) -0.0696(6) 0.8830(5) 0.079(2) Uani 1 1 d . . . . .
H39 H -0.051420 -0.132191 0.877950 0.095 Uiso 1 1 calc R U . . .
C40 C 0.0920(6) -0.0560(5) 0.9321(3) 0.0606(15) Uani 1 1 d . . . . .
C41 C 0.1671(6) 0.0356(4) 0.9405(3) 0.0523(12) Uani 1 1 d . . . . .
H41 H 0.232045 0.043388 0.973797 0.063 Uiso 1 1 calc R U . . .
C42 C 0.3891(5) 0.6232(4) 0.9197(2) 0.0418(10) Uani 1 1 d . . . . .
C43 C 0.3906(5) 0.7283(4) 0.8925(2) 0.0436(11) Uani 1 1 d . . . . .
C44 C 0.2977(6) 0.7566(5) 0.8475(3) 0.0536(13) Uani 1 1 d . . . . .
C46 C 0.3052(7) 0.8569(6) 0.8214(3) 0.0673(17) Uani 1 1 d . . . . .
H46 H 0.241989 0.876066 0.791277 0.081 Uiso 1 1 calc R U . . .
C47 C 0.4011(8) 0.9248(6) 0.8390(4) 0.078(2) Uani 1 1 d . . . . .
H47 H 0.405818 0.990101 0.821072 0.094 Uiso 1 1 calc R U . . .
C48 C 0.4942(7) 0.8954(6) 0.8852(5) 0.080(2) Uani 1 1 d . . . . .
C49 C 0.4887(6) 0.8001(5) 0.9121(3) 0.0586(15) Uani 1 1 d . . . . .
H49 H 0.550664 0.783205 0.943610 0.070 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cd1 O2 125.71(13) . 2_766 ?
O1 Cd1 O4 147.06(17) . . ?
O1 Cd1 O5 93.70(15) . . ?
O2 Cd1 O4 87.21(16) 2_766 . ?
O2 Cd1 O5 140.06(15) 2_766 . ?
O4 Cd1 O5 53.86(18) . . ?
N1 Cd1 O1 87.81(14) . . ?
N1 Cd1 O2 86.96(14) . 2_766 ?
N1 Cd1 O4 95.97(17) . . ?
N1 Cd1 O5 88.55(17) . . ?
N4 Cd1 O1 88.44(14) . . ?
N4 Cd1 O2 90.79(14) . 2_766 ?
N4 Cd1 O4 90.14(17) . . ?
N4 Cd1 O5 97.16(16) . . ?
N4 Cd1 N1 173.37(15) . . ?
O7 Cd2 O8 127.95(13) . 2_667 ?
O10 Cd2 O7 137.96(13) . . ?
O10 Cd2 O8 93.95(13) . 2_667 ?
N3 Cd2 O7 88.69(15) 1_456 . ?
N3 Cd2 O8 91.19(15) 1_456 2_667 ?
N3 Cd2 O10 87.01(15) 1_456 . ?
N6 Cd2 O7 92.20(15) . . ?
N6 Cd2 O8 87.26(16) . 2_667 ?
N6 Cd2 O10 93.17(15) . . ?
N6 Cd2 N3 178.45(16) . 1_456 ?
C7 O1 Cd1 167.3(4) . . ?
C7 O2 Cd1 104.1(3) . 2_766 ?
C2 O3 H3 109.5 . . ?
C23 O4 Cd1 94.9(4) . . ?
C23 O5 Cd1 90.0(4) . . ?
C25 O6 H6 109.5 . . ?
C42 O7 Cd2 99.7(3) . . ?
C42 O8 Cd2 167.3(4) . 2_667 ?
C44 O9 H9A 109.5 . . ?
C35 O10 Cd2 101.5(3) . . ?
C37 O12 H12 109.5 . . ?
C8 N1 Cd1 120.6(3) . . ?
C8 N1 C12 117.1(4) . . ?
C12 N1 Cd1 122.2(3) . . ?
C10 N2 H2 115.4 . . ?
C10 N2 C17 129.3(4) . . ?
C17 N2 H2 115.4 . . ?
C14 N3 Cd2 122.1(4) . 1_654 ?
C14 N3 C15 116.0(5) . . ?
C15 N3 Cd2 121.9(3) . 1_654 ?
C18 N4 Cd1 126.4(3) . . ?
C22 N4 Cd1 117.4(3) . . ?
C22 N4 C18 116.3(4) . . ?
C20 N5 H5 115.1 . . ?
C32 N5 H5 115.1 . . ?
C32 N5 C20 129.8(4) . . ?
C30 N6 Cd2 120.0(4) . . ?
C30 N6 C34 116.4(5) . . ?
C34 N6 Cd2 123.4(4) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C6 C1 C2 120.9(7) . . ?
O3 C2 C1 118.2(6) . . ?
O3 C2 C3 122.3(6) . . ?
C1 C2 C3 119.6(7) . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 C7 121.5(5) . . ?
C4 C3 C7 119.7(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 Br1 119.6(5) . . ?
C6 C5 Br1 118.4(5) . . ?
C6 C5 C4 122.0(7) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 C1 119.9(7) . . ?
C5 C6 H6A 120.1 . . ?
O1 C7 O2 120.1(4) . . ?
O1 C7 C3 122.2(5) . . ?
O2 C7 C3 117.7(4) . . ?
N1 C8 H8 118.2 . . ?
N1 C8 C9 123.6(5) . . ?
C9 C8 H8 118.2 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(5) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C11 118.0(5) . . ?
C9 C10 N2 123.8(5) . . ?
C9 C10 C11 118.1(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11 120.6 . . ?
N1 C12 C11 123.8(5) . . ?
N1 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C17 119.2(5) . . ?
C17 C13 H13 120.4 . . ?
N3 C14 C13 124.9(5) . . ?
N3 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
N3 C15 H15 118.4 . . ?
N3 C15 C16 123.3(5) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
N2 C17 C13 124.4(5) . . ?
C16 C17 N2 118.6(5) . . ?
C16 C17 C13 116.9(5) . . ?
N4 C18 H18 118.3 . . ?
N4 C18 C19 123.4(4) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
N5 C20 C19 118.5(4) . . ?
N5 C20 C21 124.6(4) . . ?
C19 C20 C21 116.9(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
N4 C22 C21 124.3(5) . . ?
N4 C22 H22 117.9 . . ?
C21 C22 H22 117.9 . . ?
O4 C23 C24 119.0(6) . . ?
O5 C23 O4 121.2(6) . . ?
O5 C23 C24 119.8(6) . . ?
C25 C24 C23 121.5(7) . . ?
C29 C24 C23 119.0(7) . . ?
C29 C24 C25 119.5(7) . . ?
O6 C25 C24 122.8(7) . . ?
O6 C25 C26 117.3(9) . . ?
C26 C25 C24 119.8(9) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(10) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(9) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 Br2 121.6(7) . . ?
C27 C28 C29 120.5(9) . . ?
C29 C28 Br2 117.9(8) . . ?
C24 C29 C28 118.5(8) . . ?
C24 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
N6 C30 H30 118.1 . . ?
N6 C30 C31 123.8(5) . . ?
C31 C30 H30 118.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
N5 C32 C31 119.0(5) . . ?
N5 C32 C33 124.2(5) . . ?
C31 C32 C33 116.7(5) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 H33 120.4 . . ?
N6 C34 C33 124.1(5) . . ?
N6 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
O10 C35 O11 121.5(5) . . ?
O10 C35 C36 119.8(5) . . ?
O11 C35 C36 118.6(5) . . ?
C37 C36 C35 121.6(5) . . ?
C41 C36 C35 119.9(5) . . ?
C41 C36 C37 118.5(5) . . ?
O12 C37 C36 120.8(6) . . ?
O12 C37 C38 119.3(6) . . ?
C38 C37 C36 119.9(6) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(7) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(6) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 Br4 120.1(5) . . ?
C39 C40 C41 121.3(6) . . ?
C41 C40 Br4 118.6(5) . . ?
C36 C41 H41 120.4 . . ?
C40 C41 C36 119.2(6) . . ?
C40 C41 H41 120.4 . . ?
O7 C42 C43 118.2(5) . . ?
O8 C42 O7 119.4(5) . . ?
O8 C42 C43 122.4(5) . . ?
C44 C43 C42 121.6(5) . . ?
C44 C43 C49 119.1(5) . . ?
C49 C43 C42 119.3(5) . . ?
O9 C44 C43 123.3(5) . . ?
O9 C44 C46 117.2(5) . . ?
C43 C44 C46 119.5(6) . . ?
C44 C46 H46 119.3 . . ?
C47 C46 C44 121.4(6) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.5(6) . . ?
C48 C47 H47 120.8 . . ?
C47 C48 Br3 118.7(5) . . ?
C49 C48 Br3 119.7(6) . . ?
C49 C48 C47 121.6(7) . . ?
C43 C49 H49 120.0 . . ?
C48 C49 C43 120.0(6) . . ?
C48 C49 H49 120.0 . . ?
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
Cd1 O1 2.308(3) . ?
Cd1 O2 2.339(3) 2_766 ?
Cd1 O4 2.344(4) . ?
Cd1 O5 2.463(5) . ?
Cd1 N1 2.296(4) . ?
Cd1 N4 2.272(4) . ?
Cd2 O7 2.343(4) . ?
Cd2 O8 2.369(4) 2_667 ?
Cd2 O10 2.310(4) . ?
Cd2 N3 2.308(4) 1_456 ?
Cd2 N6 2.281(4) . ?
Br1 C5 1.888(7) . ?
Br2 C28 1.883(10) . ?
Br3 C48 1.886(8) . ?
Br4 C40 1.909(7) . ?
O1 C7 1.247(6) . ?
O2 C7 1.288(6) . ?
O3 H3 0.8200 . ?
O3 C2 1.351(9) . ?
O4 C23 1.264(9) . ?
O5 C23 1.238(8) . ?
O6 H6 0.8200 . ?
O6 C25 1.360(12) . ?
O7 C42 1.288(7) . ?
O8 C42 1.252(6) . ?
O9 H9A 0.8200 . ?
O9 C44 1.365(8) . ?
O10 C35 1.251(7) . ?
O11 C35 1.279(6) . ?
O12 H12 0.8200 . ?
O12 C37 1.368(8) . ?
N1 C8 1.327(7) . ?
N1 C12 1.335(7) . ?
N2 H2 0.8600 . ?
N2 C10 1.381(6) . ?
N2 C17 1.388(6) . ?
N3 C14 1.329(7) . ?
N3 C15 1.344(7) . ?
N4 C18 1.351(6) . ?
N4 C22 1.332(7) . ?
N5 H5 0.8600 . ?
N5 C20 1.386(6) . ?
N5 C32 1.372(6) . ?
N6 C30 1.330(7) . ?
N6 C34 1.335(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(10) . ?
C1 C6 1.356(12) . ?
C2 C3 1.392(8) . ?
C3 C4 1.398(8) . ?
C3 C7 1.467(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(8) . ?
C5 C6 1.339(11) . ?
C6 H6A 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.404(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(7) . ?
C10 C11 1.398(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(8) . ?
C12 H12A 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.354(8) . ?
C13 C17 1.391(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.372(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(7) . ?
C20 C21 1.394(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.502(9) . ?
C24 C25 1.403(11) . ?
C24 C29 1.382(11) . ?
C25 C26 1.393(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.318(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(15) . ?
C28 C29 1.407(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.382(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(7) . ?
C32 C33 1.397(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.493(7) . ?
C36 C37 1.407(8) . ?
C36 C41 1.391(8) . ?
C37 C38 1.385(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.341(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(11) . ?
C40 C41 1.382(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.476(7) . ?
C43 C44 1.377(8) . ?
C43 C49 1.388(8) . ?
C44 C46 1.415(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.336(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.398(11) . ?
C48 C49 1.363(8) . ?
C49 H49 0.9300 . ?
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
Cd1 O1 C7 O2 -143.9(14) . . . . ?
Cd1 O1 C7 C3 34.8(19) . . . . ?
Cd1 O2 C7 O1 13.0(5) 2_766 . . . ?
Cd1 O2 C7 C3 -165.8(4) 2_766 . . . ?
Cd1 O4 C23 O5 -1.7(7) . . . . ?
Cd1 O4 C23 C24 177.3(5) . . . . ?
Cd1 O5 C23 O4 1.7(6) . . . . ?
Cd1 O5 C23 C24 -177.4(5) . . . . ?
Cd1 N1 C8 C9 172.1(4) . . . . ?
Cd1 N1 C12 C11 -172.8(4) . . . . ?
Cd1 N4 C18 C19 177.6(4) . . . . ?
Cd1 N4 C22 C21 -177.4(5) . . . . ?
Cd2 O7 C42 O8 -4.5(5) . . . . ?
Cd2 O7 C42 C43 174.0(4) . . . . ?
Cd2 O8 C42 O7 -168.1(13) 2_667 . . . ?
Cd2 O8 C42 C43 13(2) 2_667 . . . ?
Cd2 O10 C35 O11 6.4(6) . . . . ?
Cd2 O10 C35 C36 -174.0(4) . . . . ?
Cd2 N3 C14 C13 -179.0(5) 1_654 . . . ?
Cd2 N3 C15 C16 178.9(5) 1_654 . . . ?
Cd2 N6 C30 C31 -178.4(5) . . . . ?
Cd2 N6 C34 C33 178.3(5) . . . . ?
Br1 C5 C6 C1 -179.0(8) . . . . ?
Br2 C28 C29 C24 178.2(6) . . . . ?
Br3 C48 C49 C43 -178.4(6) . . . . ?
Br4 C40 C41 C36 -179.5(4) . . . . ?
O3 C2 C3 C4 -179.2(7) . . . . ?
O3 C2 C3 C7 -2.8(11) . . . . ?
O4 C23 C24 C25 176.0(7) . . . . ?
O4 C23 C24 C29 -3.5(10) . . . . ?
O5 C23 C24 C25 -4.9(10) . . . . ?
O5 C23 C24 C29 175.6(6) . . . . ?
O6 C25 C26 C27 178.3(11) . . . . ?
O7 C42 C43 C44 6.0(8) . . . . ?
O7 C42 C43 C49 -173.2(5) . . . . ?
O8 C42 C43 C44 -175.6(5) . . . . ?
O8 C42 C43 C49 5.2(8) . . . . ?
O9 C44 C46 C47 178.5(8) . . . . ?
O10 C35 C36 C37 -178.9(5) . . . . ?
O10 C35 C36 C41 4.0(8) . . . . ?
O11 C35 C36 C37 0.6(8) . . . . ?
O11 C35 C36 C41 -176.5(5) . . . . ?
O12 C37 C38 C39 -177.2(8) . . . . ?
N1 C8 C9 C10 0.7(9) . . . . ?
N2 C10 C11 C12 179.5(5) . . . . ?
N3 C15 C16 C17 0.7(10) . . . . ?
N4 C18 C19 C20 -0.9(8) . . . . ?
N5 C20 C21 C22 178.9(5) . . . . ?
N5 C32 C33 C34 -176.8(6) . . . . ?
N6 C30 C31 C32 1.0(10) . . . . ?
C1 C2 C3 C4 1.1(11) . . . . ?
C1 C2 C3 C7 177.5(7) . . . . ?
C2 C1 C6 C5 0.8(16) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C2 C3 C7 O1 -177.3(6) . . . . ?
C2 C3 C7 O2 1.5(8) . . . . ?
C3 C4 C5 Br1 178.9(5) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C4 C3 C7 O1 -1.0(8) . . . . ?
C4 C3 C7 O2 177.9(5) . . . . ?
C4 C5 C6 C1 -0.2(14) . . . . ?
C6 C1 C2 O3 179.0(9) . . . . ?
C6 C1 C2 C3 -1.3(14) . . . . ?
C7 C3 C4 C5 -177.0(6) . . . . ?
C8 N1 C12 C11 2.5(8) . . . . ?
C8 C9 C10 N2 179.6(5) . . . . ?
C8 C9 C10 C11 2.7(8) . . . . ?
C9 C10 C11 C12 -3.5(8) . . . . ?
C10 N2 C17 C13 28.3(9) . . . . ?
C10 N2 C17 C16 -156.1(5) . . . . ?
C10 C11 C12 N1 0.9(9) . . . . ?
C12 N1 C8 C9 -3.3(8) . . . . ?
C14 N3 C15 C16 1.6(9) . . . . ?
C14 C13 C17 N2 178.5(6) . . . . ?
C14 C13 C17 C16 2.8(9) . . . . ?
C15 N3 C14 C13 -1.7(10) . . . . ?
C15 C16 C17 N2 -178.8(5) . . . . ?
C15 C16 C17 C13 -2.9(8) . . . . ?
C17 N2 C10 C9 15.4(9) . . . . ?
C17 N2 C10 C11 -167.7(5) . . . . ?
C17 C13 C14 N3 -0.5(11) . . . . ?
C18 N4 C22 C21 3.2(8) . . . . ?
C18 C19 C20 N5 -178.5(5) . . . . ?
C18 C19 C20 C21 4.6(7) . . . . ?
C19 C20 C21 C22 -4.5(8) . . . . ?
C20 N5 C32 C31 159.1(5) . . . . ?
C20 N5 C32 C33 -25.3(9) . . . . ?
C20 C21 C22 N4 0.6(9) . . . . ?
C22 N4 C18 C19 -3.0(7) . . . . ?
C23 C24 C25 O6 0.6(14) . . . . ?
C23 C24 C25 C26 -178.5(8) . . . . ?
C23 C24 C29 C28 179.7(7) . . . . ?
C24 C25 C26 C27 -2.6(17) . . . . ?
C25 C24 C29 C28 0.2(11) . . . . ?
C25 C26 C27 C28 2.9(18) . . . . ?
C26 C27 C28 Br2 -179.7(9) . . . . ?
C26 C27 C28 C29 -1.7(16) . . . . ?
C27 C28 C29 C24 0.1(13) . . . . ?
C29 C24 C25 O6 -179.9(9) . . . . ?
C29 C24 C25 C26 1.0(13) . . . . ?
C30 N6 C34 C33 3.1(10) . . . . ?
C30 C31 C32 N5 177.1(5) . . . . ?
C30 C31 C32 C33 1.1(8) . . . . ?
C31 C32 C33 C34 -1.1(9) . . . . ?
C32 N5 C20 C19 168.0(5) . . . . ?
C32 N5 C20 C21 -15.4(9) . . . . ?
C32 C33 C34 N6 -1.1(11) . . . . ?
C34 N6 C30 C31 -3.0(9) . . . . ?
C35 C36 C37 O12 0.4(9) . . . . ?
C35 C36 C37 C38 -177.8(6) . . . . ?
C35 C36 C41 C40 176.9(5) . . . . ?
C36 C37 C38 C39 1.0(12) . . . . ?
C37 C36 C41 C40 -0.3(9) . . . . ?
C37 C38 C39 C40 -0.3(13) . . . . ?
C38 C39 C40 Br4 179.8(7) . . . . ?
C38 C39 C40 C41 -0.6(12) . . . . ?
C39 C40 C41 C36 0.9(10) . . . . ?
C41 C36 C37 O12 177.5(6) . . . . ?
C41 C36 C37 C38 -0.7(9) . . . . ?
C42 C43 C44 O9 4.0(9) . . . . ?
C42 C43 C44 C46 -178.1(6) . . . . ?
C42 C43 C49 C48 177.0(7) . . . . ?
C43 C44 C46 C47 0.5(11) . . . . ?
C44 C43 C49 C48 -2.2(10) . . . . ?
C44 C46 C47 C48 -1.0(13) . . . . ?
C46 C47 C48 Br3 -180.0(7) . . . . ?
C46 C47 C48 C49 -0.1(14) . . . . ?
C47 C48 C49 C43 1.8(13) . . . . ?
C49 C43 C44 O9 -176.7(6) . . . . ?
C49 C43 C44 C46 1.1(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.356 0.313 0.296 182.3 33.1 ?
2 -0.356 0.687 0.704 182.3 35.6 ?
