#------------------------------------------------------------------------------
#$Date: 2025-07-06 21:05:06 +0300 (Sun, 06 Jul 2025) $
#$Revision: 301192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573612.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_1573612
loop_
_publ_author_name
'Liu, Huanyu'
'Yu, Gang'
'Huo, Peihao'
'Guo, Ruoyao'
'Li, Yujia'
'Qi, Hao'
'Zheng, Jiayin'
'Jin, Tong'
'Zhao, Zifeng'
'Bian, Zuqiang'
'Liu, Zhiwei'
_publ_section_title
;
 Structural relaxation chirality transfer enhanced circularly polarized
 luminescence in heteronuclear CeIII-MnII complexes.
;
_journal_issue                   8
_journal_name_full               'Materials horizons'
_journal_page_first              2650
_journal_page_last               2655
_journal_paper_doi               10.1039/d4mh01760a
_journal_volume                  12
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C16 H36 Br Ce O8, Br4 Zn'
_chemical_formula_sum            'C16 H36 Br5 Ce O8 Zn'
_chemical_formula_weight         961.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.21080(16)
_cell_length_b                   10.21080(16)
_cell_length_c                   58.9846(14)
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      2.1090
_cell_volume                     6149.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -38.00   0.25    0.25    --    0.00  82.00-150.00  192
  2  ω    -16.00   9.00   0.25    0.25    --    0.00  82.00-150.00  100
  3  ω    -25.00  14.00   0.25    2.00    --  -35.00  61.00  30.00  156
  4  ω    -54.00  37.00   0.25    2.00    --   35.60 -77.00  60.00  364
  5  ω     -4.00 111.00   0.25    2.00    --   35.60  82.00 -30.00  460
  6  ω     86.00 123.00   0.25    2.00    --   35.60 -77.00  60.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0066261000
_diffrn_orient_matrix_UB_12      0.0349384000
_diffrn_orient_matrix_UB_13      0.0103322000
_diffrn_orient_matrix_UB_21      0.0663066000
_diffrn_orient_matrix_UB_22      0.0136774000
_diffrn_orient_matrix_UB_23      -0.0026678000
_diffrn_orient_matrix_UB_31      -0.0194599000
_diffrn_orient_matrix_UB_32      0.0585003000
_diffrn_orient_matrix_UB_33      -0.0055496000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            17728
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.039
_diffrn_reflns_theta_min         2.024
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       plate
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.685
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 1975 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0431
_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)+(0.0352P)²+18.1064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                5902
_reflns_number_total             7092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4mh01760a2.cif
_cod_data_source_block           cesme2o6zn
_cod_depositor_comments
'Adding full bibliography for 1573609--1573612.cif.'
_cod_database_code               1573612
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ce Br Zn C H O'
_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.
;
_cell_oxdiff_angle_alpha         89.9900(13)
_cell_oxdiff_angle_beta          89.9700(18)
_cell_oxdiff_angle_gamma         90.0000(18)
_cell_oxdiff_length_a            10.2175(3)
_cell_oxdiff_length_b            10.20597(17)
_cell_oxdiff_length_c            58.9740(10)
_cell_oxdiff_measurement_reflns_used 7526
_cell_oxdiff_volume              6149.8(2)
_shelx_estimated_absorpt_t_max   0.445
_shelx_estimated_absorpt_t_min   0.353
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1A,H1B,H8} of C1, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H16A,H16B,H16C} of C16, {H13A,H13B,H13C} of C13, {H14A,
  H14B,H14C} of C14, {H15A,H15B,H15C} of C15
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 O8-H8
 0.983 with sigma of 0.01
 C15-H7
 1.929517 with sigma of 0.02
 Ce1-H7
 2.959966 with sigma of 0.02
 Ce1-H8
 2.959966 with sigma of 0.02
 C16-H8
 1.929517 with sigma of 0.02
 H7-H15C \\sim H8-H16C
 with sigma of 0.02
 C1-C2 \\sim C3-C4 \\sim C5-C6 \\sim C7-C8 \\sim C9-C10 \\sim C11-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C8(H8A), C7(H7A)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C3(H3A,H3B), C6(H6A,H6B), C12(H12A,H12B), C5(H5A,
 H5B), C11(H11A,H11B), C4(H4A,H4B), C2(H2A,H2B), C1(H1A,H1B)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C)
;
_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 2.127
_oxdiff_exptl_absorpt_empirical_full_min 0.657
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
Ce1 Ce 0.28379(5) 0.78374(5) 0.42883(2) 0.04015(13) Uani 1 1 d D . . . .
Br2 Br 0.72065(10) 0.55154(9) 0.45706(2) 0.0564(3) Uani 1 1 d . . . . .
Br5 Br 0.26069(11) 0.72156(12) 0.38082(2) 0.0635(3) Uani 1 1 d . . . . .
Br4 Br 0.49593(12) 0.25409(11) 0.45792(2) 0.0646(3) Uani 1 1 d . . . . .
Zn1 Zn 0.71673(12) 0.31741(10) 0.44852(2) 0.0528(3) Uani 1 1 d . . . . .
Br1 Br 0.77763(14) 0.27220(12) 0.41006(2) 0.0796(4) Uani 1 1 d . . . . .
Br3 Br 0.87230(15) 0.20711(16) 0.47267(2) 0.0964(5) Uani 1 1 d . . . . .
O7 O 0.4603(7) 0.6139(7) 0.42298(11) 0.0496(16) Uani 1 1 d D . . . .
H7 H 0.502(7) 0.599(7) 0.4353(5) 0.074 Uiso 1 1 d D U . . .
O5 O 0.2720(6) 0.6278(7) 0.46360(10) 0.0517(16) Uani 1 1 d . . . . .
O6 O 0.4748(6) 0.7869(6) 0.45774(10) 0.0473(14) Uani 1 1 d . . . . .
O3 O 0.0483(8) 0.8579(9) 0.41925(13) 0.074(2) Uani 1 1 d . . . . .
O4 O 0.1004(7) 0.6199(9) 0.43254(11) 0.066(2) Uani 1 1 d . . . . .
O2 O 0.2464(10) 1.0142(8) 0.41066(15) 0.084(3) Uani 1 1 d . . . . .
O1 O 0.4768(8) 0.9329(8) 0.42164(14) 0.069(2) Uani 1 1 d . . . . .
O8 O 0.1945(12) 0.9125(10) 0.46152(15) 0.101(3) Uani 1 1 d D U . . .
C8 C 0.1735(12) 0.5244(13) 0.46645(17) 0.067(3) Uani 1 1 d D . . . .
H8A H 0.214810 0.442118 0.472220 0.080 Uiso 1 1 calc R U . . .
C9 C 0.3778(10) 0.6182(11) 0.47962(15) 0.054(3) Uani 1 1 d D . . . .
H9A H 0.439366 0.548563 0.474858 0.065 Uiso 1 1 calc R U . . .
H9B H 0.342966 0.595224 0.494764 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4468(12) 0.7447(10) 0.48074(17) 0.063(3) Uani 1 1 d D . . . .
H10A H 0.391440 0.810511 0.488499 0.076 Uiso 1 1 calc R U . . .
H10B H 0.529329 0.735031 0.489387 0.076 Uiso 1 1 calc R U . . .
C3 C 0.1193(17) 1.0525(14) 0.4031(2) 0.100(6) Uani 1 1 d D . . . .
H3A H 0.109849 1.030712 0.386797 0.120 Uiso 1 1 calc R U . . .
H3B H 0.109536 1.148447 0.404743 0.120 Uiso 1 1 calc R U . . .
C16 C 0.2179(15) 1.0361(11) 0.4693(2) 0.080(4) Uani 1 1 d D . . . .
H16A H 0.280247 1.079923 0.459146 0.120 Uiso 1 1 calc R U . . .
H16B H 0.254690 1.031698 0.484579 0.120 Uiso 1 1 calc R U . . .
H16C H 0.135690 1.085547 0.469583 0.120 Uiso 1 1 calc DR U . . .
C6 C -0.0124(11) 0.6381(16) 0.41816(19) 0.082(4) Uani 1 1 d D . . . .
H6A H -0.080599 0.572326 0.421754 0.098 Uiso 1 1 calc R U . . .
H6B H 0.012393 0.628462 0.402016 0.098 Uiso 1 1 calc R U . . .
C7 C 0.1081(12) 0.5011(12) 0.44447(18) 0.066(3) Uani 1 1 d D . . . .
H7A H 0.017811 0.466727 0.447195 0.079 Uiso 1 1 calc R U . . .
C12 C 0.5992(12) 0.9061(12) 0.4320(2) 0.073(3) Uani 1 1 d D . . . .
H12A H 0.659539 0.981029 0.429907 0.088 Uiso 1 1 calc R U . . .
H12B H 0.639459 0.827436 0.425126 0.088 Uiso 1 1 calc R U . . .
C5 C -0.0613(12) 0.7705(16) 0.4225(2) 0.090(5) Uani 1 1 d D . . . .
H5A H -0.133159 0.792413 0.411917 0.108 Uiso 1 1 calc R U . . .
H5B H -0.094887 0.777488 0.438240 0.108 Uiso 1 1 calc R U . . .
C11 C 0.5756(11) 0.8842(11) 0.4561(2) 0.064(3) Uani 1 1 d D . . . .
H11A H 0.656531 0.853352 0.463584 0.077 Uiso 1 1 calc R U . . .
H11B H 0.547088 0.966520 0.463445 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5076(15) 0.5310(13) 0.40502(19) 0.092(5) Uani 1 1 d D . . . .
H15A H 0.435961 0.512020 0.394467 0.137 Uiso 1 1 calc R U . . .
H15B H 0.540574 0.448879 0.411458 0.137 Uiso 1 1 calc R U . . .
H15C H 0.578497 0.575640 0.396915 0.137 Uiso 1 1 calc DR U . . .
C4 C 0.0164(17) 0.9865(17) 0.4160(3) 0.120(7) Uani 1 1 d D . . . .
H4A H 0.005371 1.030200 0.430847 0.144 Uiso 1 1 calc R U . . .
H4B H -0.067565 0.992543 0.407675 0.144 Uiso 1 1 calc R U . . .
C14 C 0.0697(14) 0.579(2) 0.4840(2) 0.115(7) Uani 1 1 d . . . . .
H14A H 0.115045 0.626706 0.496047 0.172 Uiso 1 1 calc R U . . .
H14B H 0.021149 0.505160 0.490643 0.172 Uiso 1 1 calc R U . . .
H14C H 0.008616 0.637296 0.476214 0.172 Uiso 1 1 calc R U . . .
C2 C 0.3536(18) 1.0804(15) 0.4000(3) 0.114(6) Uani 1 1 d D . . . .
H2A H 0.358766 1.170455 0.406205 0.137 Uiso 1 1 calc R U . . .
H2B H 0.335400 1.087439 0.383609 0.137 Uiso 1 1 calc R U . . .
C13 C 0.1831(19) 0.4058(18) 0.4290(3) 0.122(6) Uani 1 1 d . . . . .
H13A H 0.150287 0.316612 0.431371 0.183 Uiso 1 1 calc R U . . .
H13B H 0.276676 0.408996 0.432657 0.183 Uiso 1 1 calc R U . . .
H13C H 0.170106 0.430919 0.413128 0.183 Uiso 1 1 calc R U . . .
C1 C 0.4783(15) 1.0183(19) 0.4030(3) 0.119(7) Uani 1 1 d D . . . .
H1A H 0.500938 0.968688 0.389142 0.143 Uiso 1 1 calc R U . . .
H1B H 0.546430 1.085966 0.405374 0.143 Uiso 1 1 calc R U . . .
H8 H 0.183(10) 0.854(2) 0.4746(5) 0.143 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ce Ce -0.2486 2.6331 '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'
Zn Zn 0.2839 1.4301 '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
O7 Ce1 Br5 77.02(15) . . ?
O7 Ce1 O5 73.7(2) . . ?
O7 Ce1 O6 64.0(2) . . ?
O7 Ce1 O3 146.7(3) . . ?
O7 Ce1 O2 131.8(3) . . ?
O7 Ce1 O1 80.5(2) . . ?
O5 Ce1 Br5 129.05(16) . . ?
O5 Ce1 O2 150.3(3) . . ?
O6 Ce1 Br5 134.73(14) . . ?
O6 Ce1 O5 61.5(2) . . ?
O6 Ce1 O2 111.6(2) . . ?
O3 Ce1 Br5 77.05(18) . . ?
O3 Ce1 O5 108.0(2) . . ?
O3 Ce1 O6 147.2(2) . . ?
O3 Ce1 O2 60.7(3) . . ?
O4 Ce1 Br5 83.08(16) . . ?
O4 Ce1 O7 95.0(3) . . ?
O4 Ce1 O5 59.4(2) . . ?
O4 Ce1 O6 120.7(2) . . ?
O4 Ce1 O3 61.5(3) . . ?
O4 Ce1 O2 121.6(3) . . ?
O4 Ce1 O1 173.8(3) . . ?
O2 Ce1 Br5 77.63(19) . . ?
O1 Ce1 Br5 91.80(19) . . ?
O1 Ce1 O5 122.5(2) . . ?
O1 Ce1 O6 61.0(2) . . ?
O1 Ce1 O3 120.8(3) . . ?
O1 Ce1 O2 60.2(3) . . ?
O8 Ce1 Br5 146.5(2) . . ?
O8 Ce1 O7 136.5(3) . . ?
O8 Ce1 O5 72.4(3) . . ?
O8 Ce1 O6 76.2(3) . . ?
O8 Ce1 O3 71.1(3) . . ?
O8 Ce1 O4 90.6(4) . . ?
O8 Ce1 O2 77.9(3) . . ?
O8 Ce1 O1 95.5(4) . . ?
Br4 Zn1 Br2 103.32(5) . . ?
Br4 Zn1 Br3 110.77(6) . . ?
Br1 Zn1 Br2 112.29(6) . . ?
Br1 Zn1 Br4 114.13(7) . . ?
Br1 Zn1 Br3 107.34(6) . . ?
Br3 Zn1 Br2 108.91(7) . . ?
Ce1 O7 H7 111.0(17) . . ?
C15 O7 Ce1 138.1(6) . . ?
C15 O7 H7 110.9(18) . . ?
C8 O5 Ce1 124.2(5) . . ?
C9 O5 Ce1 121.7(6) . . ?
C9 O5 C8 113.0(7) . . ?
C10 O6 Ce1 117.6(6) . . ?
C11 O6 Ce1 120.2(6) . . ?
C11 O6 C10 114.3(8) . . ?
C5 O3 Ce1 120.7(7) . . ?
C4 O3 Ce1 122.3(10) . . ?
C4 O3 C5 115.4(11) . . ?
C6 O4 Ce1 117.2(7) . . ?
C7 O4 Ce1 125.1(6) . . ?
C7 O4 C6 116.8(10) . . ?
C3 O2 Ce1 120.5(9) . . ?
C3 O2 C2 115.4(11) . . ?
C2 O2 Ce1 119.5(8) . . ?
C12 O1 Ce1 119.9(6) . . ?
C1 O1 Ce1 121.0(8) . . ?
C1 O1 C12 116.6(10) . . ?
Ce1 O8 H8 109.0(19) . . ?
C16 O8 Ce1 132.8(10) . . ?
C16 O8 H8 109(2) . . ?
O5 C8 H8A 110.7 . . ?
O5 C8 C7 108.9(8) . . ?
O5 C8 C14 106.5(11) . . ?
C7 C8 H8A 110.7 . . ?
C7 C8 C14 109.2(10) . . ?
C14 C8 H8A 110.7 . . ?
O5 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
O5 C9 C10 109.2(8) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
O6 C10 C9 108.2(8) . . ?
O6 C10 H10A 110.1 . . ?
O6 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
O2 C3 H3A 109.4 . . ?
O2 C3 H3B 109.4 . . ?
O2 C3 C4 111.3(11) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C6 H6A 110.4 . . ?
O4 C6 H6B 110.4 . . ?
O4 C6 C5 106.7(11) . . ?
H6A C6 H6B 108.6 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
O4 C7 C8 109.1(10) . . ?
O4 C7 H7A 109.4 . . ?
O4 C7 C13 106.1(11) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 C13 113.4(12) . . ?
C13 C7 H7A 109.4 . . ?
O1 C12 H12A 110.2 . . ?
O1 C12 H12B 110.2 . . ?
O1 C12 C11 107.7(10) . . ?
H12A C12 H12B 108.5 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
O3 C5 C6 106.4(10) . . ?
O3 C5 H5A 110.4 . . ?
O3 C5 H5B 110.4 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
O6 C11 C12 107.0(9) . . ?
O6 C11 H11A 110.3 . . ?
O6 C11 H11B 110.3 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
O7 C15 H15A 109.5 . . ?
O7 C15 H15B 109.5 . . ?
O7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C4 C3 110.2(13) . . ?
O3 C4 H4A 109.6 . . ?
O3 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C2 H2A 108.6 . . ?
O2 C2 H2B 108.6 . . ?
O2 C2 C1 114.7(12) . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C1 C2 111.2(13) . . ?
O1 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
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
Ce1 Br5 2.9118(10) . ?
Ce1 O7 2.525(6) . ?
Ce1 O5 2.599(6) . ?
Ce1 O6 2.591(6) . ?
Ce1 O3 2.584(7) . ?
Ce1 O4 2.521(8) . ?
Ce1 O2 2.614(8) . ?
Ce1 O1 2.527(8) . ?
Ce1 O8 2.506(9) . ?
Br2 Zn1 2.4435(15) . ?
Br4 Zn1 2.4102(17) . ?
Zn1 Br1 2.3969(16) . ?
Zn1 Br3 2.4129(16) . ?
O7 H7 0.857(12) . ?
O7 C15 1.440(11) . ?
O5 C8 1.468(13) . ?
O5 C9 1.438(10) . ?
O6 C10 1.452(12) . ?
O6 C11 1.434(12) . ?
O3 C5 1.445(16) . ?
O3 C4 1.366(17) . ?
O4 C6 1.442(12) . ?
O4 C7 1.404(14) . ?
O2 C3 1.427(16) . ?
O2 C2 1.431(18) . ?
O1 C12 1.419(14) . ?
O1 C1 1.402(16) . ?
O8 C16 1.363(15) . ?
O8 H8 0.982(13) . ?
C8 H8A 1.0000 . ?
C8 C7 1.478(12) . ?
C8 C14 1.581(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.472(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.462(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.465(15) . ?
C7 H7A 1.0000 . ?
C7 C13 1.54(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.455(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.433(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
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
Ce1 O5 C8 C7 14.9(13) . . . . ?
Ce1 O5 C8 C14 -102.7(8) . . . . ?
Ce1 O5 C9 C10 29.9(11) . . . . ?
Ce1 O6 C10 C9 49.6(9) . . . . ?
Ce1 O6 C11 C12 -36.8(11) . . . . ?
Ce1 O3 C5 C6 -32.7(12) . . . . ?
Ce1 O3 C4 C3 40.4(18) . . . . ?
Ce1 O4 C6 C5 -56.1(11) . . . . ?
Ce1 O4 C7 C8 44.3(12) . . . . ?
Ce1 O4 C7 C13 -78.2(11) . . . . ?
Ce1 O2 C3 C4 28.1(16) . . . . ?
Ce1 O2 C2 C1 -7.5(19) . . . . ?
Ce1 O1 C12 C11 -49.4(12) . . . . ?
Ce1 O1 C1 C2 42.3(19) . . . . ?
O5 C8 C7 O4 -33.5(13) . . . . ?
O5 C8 C7 C13 84.5(14) . . . . ?
O5 C9 C10 O6 -49.0(11) . . . . ?
O4 C6 C5 O3 53.9(12) . . . . ?
O2 C3 C4 O3 -42.1(19) . . . . ?
O2 C2 C1 O1 -20(2) . . . . ?
O1 C12 C11 O6 52.3(12) . . . . ?
C8 O5 C9 C10 -161.6(9) . . . . ?
C9 O5 C8 C7 -153.3(9) . . . . ?
C9 O5 C8 C14 89.1(11) . . . . ?
C10 O6 C11 C12 174.9(9) . . . . ?
C3 O2 C2 C1 -163.8(14) . . . . ?
C6 O4 C7 C8 -147.1(10) . . . . ?
C6 O4 C7 C13 90.3(13) . . . . ?
C7 O4 C6 C5 134.4(11) . . . . ?
C12 O1 C1 C2 -155.6(14) . . . . ?
C5 O3 C4 C3 -154.2(12) . . . . ?
C11 O6 C10 C9 -161.2(8) . . . . ?
C4 O3 C5 C6 161.6(12) . . . . ?
C14 C8 C7 O4 82.4(13) . . . . ?
C14 C8 C7 C13 -159.6(14) . . . . ?
C2 O2 C3 C4 -175.9(14) . . . . ?
C1 O1 C12 C11 148.2(13) . . . . ?
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 0.131 0.131 0.000 61.4 18.6 ?
2 -0.131 -0.131 0.500 61.4 19.9 ?
3 0.200 0.800 0.750 15.2 1.3 ?
4 0.369 0.631 0.250 61.4 16.9 ?
5 0.300 0.300 0.500 15.2 0.2 ?
6 0.631 0.369 0.750 61.4 17.7 ?
7 0.700 0.700 0.000 15.2 0.0 ?
8 0.800 0.200 0.250 15.2 0.9 ?
