# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2380143'
loop_
_audit_author_name
_audit_author_address
'Huanyu Liu'
;Peking University
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-06-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H58.58 Br1.42 Ce2 O14.58, Br4 Mn'
_chemical_formula_sum            'C28 H58.58 Br5.42 Ce2 Mn O14.58'
_chemical_formula_weight         1396.90
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.2440(3)
_cell_length_b                   15.3069(3)
_cell_length_c                   21.3108(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4972.63(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    120.01(15)
_cell_measurement_theta_max      30.7000
_cell_measurement_theta_min      1.6270
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.358
_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23179
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.751
_diffrn_reflns_theta_min         1.638
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  25.00   0.50    3.92    --  -18.46 -33.00 -26.00  240
  2  ω     44.00  69.00   0.50    3.92    --   17.37 178.00-120.00   50
  3  ω     45.00 100.00   0.50    3.92    --   17.37 178.00 -30.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0119485000
_diffrn_orient_matrix_UB_12      0.0427166000
_diffrn_orient_matrix_UB_13      0.0096404000
_diffrn_orient_matrix_UB_21      -0.0157405000
_diffrn_orient_matrix_UB_22      -0.0169945000
_diffrn_orient_matrix_UB_23      0.0288602000
_diffrn_orient_matrix_UB_31      0.0421143000
_diffrn_orient_matrix_UB_32      0.0057692000
_diffrn_orient_matrix_UB_33      0.0135139000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.724
_reflns_number_gt                10142
_reflns_number_total             12217
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.535
_refine_diff_density_min         -2.266
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.099(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         12217
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.901(17)
 0.099(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 Ce1-O17
 2.7 with sigma of 0.001
 Br4B-Mn1 \\sim Br4-Mn1
 with sigma of 0.02
 O2-C010 \\sim O2-C6
 with sigma of 0.02
 O7-C33 \\sim O7-C5
 with sigma of 0.02
 C010-C33 \\sim C6-C5
 with sigma of 0.02
 O2-C33 \\sim O2-C5
 with sigma of 0.04
 O7-C010 \\sim O7-C6
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(O17) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O14)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C33) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Br4B) = Uanis(Br4)
Uanis(O16) = Uanis(O14) = Uanis(O15) = Uanis(O17)
Uanis(C33) = Uanis(C5)
5. Rigid body (RIGU) restrains
 C010, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O14)=Sof(H14)=1-FVAR(1)
 Sof(Br5)=FVAR(1)
 Sof(O16)=Sof(H16)=1-FVAR(2)
 Sof(Br6)=FVAR(2)
 Sof(O15)=Sof(H15)=1-FVAR(3)
 Sof(Br7)=FVAR(3)
 Sof(O17)=Sof(H17)=1-FVAR(4)
 Sof(Br8)=FVAR(4)
 Sof(Br4B)=1-FVAR(5)
 Sof(Br4)=FVAR(5)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C5)=Sof(H5A)=Sof(H5B)=1-FVAR(6)
 Sof(C010)=Sof(H01A)=Sof(H01B)=Sof(C33)=Sof(H33A)=Sof(H33B)=FVAR(6)
7.a Riding coordinates:
 O14(H14), O16(H16), O15(H15)
7.b Ternary CH refined with riding coordinates:
 C15(H15A), C27(H27), C17(H17A), C25(H25)
7.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C11(H11A,H11B), C22(H22A,H22B), C14(H14A,H14B), C23(H23A,
 H23B), C21(H21A,H21B), C9(H9A,H9B), C10(H10A,H10B), C8(H8A,H8B), C010(H01A,
 H01B), C12(H12A,H12B), C31(H31A,H31B), C13(H13A,H13B), C30(H30A,H30B),
 C29(H29A,H29B), C7(H7A,H7B), C19(H19A,H19B), C20(H20A,H20B), C32(H32A,H32B),
 C33(H33A,H33B), C6(H6A,H6B), C5(H5A,H5B)
7.d Tetrahedral OH refined with riding coordinates:
 O17(H17)
7.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ce2 Ce 0.86347(3) 0.62134(3) 0.23847(2) 0.01743(11) Uani 1 1 d . . . . .
Ce1 Ce 0.62571(3) 0.42153(3) 0.24428(2) 0.01762(11) Uani 1 1 d D . . . .
Br3 Br 0.91259(7) -0.13826(8) 0.50645(6) 0.0379(3) Uani 1 1 d . . . . .
Br1 Br 0.65103(7) -0.17221(8) 0.50378(5) 0.0367(3) Uani 1 1 d . . . . .
Br2 Br 0.75683(8) -0.02089(9) 0.63910(7) 0.0495(3) Uani 1 1 d . . . . .
Mn1 Mn 0.76933(11) -0.06344(10) 0.52853(7) 0.0299(4) Uani 1 1 d D . . . .
Br4 Br 0.77081(14) 0.07450(12) 0.46541(8) 0.0570(6) Uani 0.811(3) 1 d D . P A 1
O14 O 0.980(2) 0.757(2) 0.2423(17) 0.019(3) Uani 0.566(5) 1 d . U P B 2
H14 H 1.018705 0.744033 0.215850 0.028 Uiso 0.566(5) 1 d R U P B 2
O16 O 0.788(2) 0.466(2) 0.3044(15) 0.019(3) Uani 0.694(6) 1 d . U P B 2
H16 H 0.821983 0.422982 0.301540 0.028 Uiso 0.694(6) 1 d R U P B 2
O17 O 0.4975(10) 0.3014(11) 0.2302(9) 0.019(3) Uani 0.633(6) 1 d D U P B 2
H17 H 0.505479 0.260324 0.255724 0.028 Uiso 0.633(6) 1 calc R U P B 2
O15 O 0.6924(11) 0.5753(11) 0.1865(7) 0.019(3) Uani 0.688(6) 1 d . U P B 2
H15 H 0.709386 0.563326 0.150035 0.028 Uiso 0.688(6) 1 d R U P B 2
O8 O 0.8466(5) 0.7033(4) 0.1285(3) 0.0312(17) Uani 1 1 d . . . . .
O6 O 0.6217(4) 0.3648(4) 0.3607(3) 0.0227(13) Uani 1 1 d . . . . .
O3 O 0.5583(5) 0.4277(5) 0.1288(3) 0.0334(17) Uani 1 1 d . . . . .
O11 O 0.9446(4) 0.6046(4) 0.3464(3) 0.0235(14) Uani 1 1 d . . . . .
O9 O 0.9470(5) 0.5656(5) 0.1395(3) 0.0295(16) Uani 1 1 d . . . . .
O10 O 0.9907(4) 0.5070(4) 0.2474(3) 0.0233(14) Uani 1 1 d . . . . .
O2 O 0.4915(4) 0.5215(5) 0.2205(4) 0.0344(17) Uani 1 1 d D . . . .
O4 O 0.7094(4) 0.3419(4) 0.1547(3) 0.0277(15) Uani 1 1 d . . . . .
O12 O 0.8002(5) 0.6945(6) 0.3415(4) 0.043(2) Uani 1 1 d . . . . .
O5 O 0.7026(4) 0.2737(4) 0.2698(3) 0.0242(14) Uani 1 1 d . . . . .
O7 O 0.5621(5) 0.5150(5) 0.3321(4) 0.0318(17) Uani 1 1 d D . . . .
C24 C 1.0244(7) 0.4873(7) 0.3079(5) 0.030(2) Uani 1 1 d . . . . .
H24A H 1.082783 0.459421 0.304075 0.036 Uiso 1 1 calc R U . . .
H24B H 0.984674 0.446228 0.329828 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7357(8) 0.2541(7) 0.1648(5) 0.037(3) Uani 1 1 d . U . . .
H11A H 0.780181 0.237305 0.133202 0.045 Uiso 1 1 calc R U . . .
H11B H 0.684443 0.214909 0.159836 0.045 Uiso 1 1 calc R U . . .
C22 C 0.9334(6) 0.6708(7) 0.3930(5) 0.029(2) Uani 1 1 d . . . . .
H22A H 0.958812 0.726886 0.378679 0.035 Uiso 1 1 calc R U . . .
H22B H 0.961863 0.653554 0.432822 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6417(7) 0.2732(6) 0.3702(5) 0.029(2) Uani 1 1 d . . . . .
H14A H 0.592542 0.236715 0.354871 0.034 Uiso 1 1 calc R U . . .
H14B H 0.650124 0.261275 0.415422 0.034 Uiso 1 1 calc R U . . .
C23 C 1.0318(6) 0.5718(6) 0.3446(5) 0.028(2) Uani 1 1 d . . . . .
H23A H 1.054117 0.560776 0.387456 0.033 Uiso 1 1 calc R U . . .
H23B H 1.071470 0.613387 0.323158 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5652(6) 0.4007(7) 0.4070(5) 0.029(2) Uani 1 1 d . . . . .
H15A H 0.588587 0.385322 0.449456 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9856(7) 0.4788(7) 0.1390(5) 0.030(2) Uani 1 1 d . . . . .
H27 H 1.023713 0.473065 0.101056 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5670(7) 0.4991(7) 0.3996(5) 0.033(2) Uani 1 1 d . . . . .
H17A H 0.513532 0.524221 0.419983 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8369(7) 0.6785(9) 0.4011(5) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.812715 0.623877 0.419002 0.049 Uiso 1 1 calc R U . . .
H21B H 0.822903 0.727231 0.430043 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5864(7) 0.3608(8) 0.0882(5) 0.036(3) Uani 1 1 d . . . . .
H9A H 0.566378 0.372791 0.044876 0.043 Uiso 1 1 calc R U . . .
H9B H 0.561657 0.304020 0.101726 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6816(7) 0.3580(9) 0.0905(5) 0.040(3) Uani 1 1 d . . . . .
H10A H 0.703619 0.310973 0.062801 0.048 Uiso 1 1 calc R U . . .
H10B H 0.706057 0.414238 0.075647 0.048 Uiso 1 1 calc R U . . .
C25 C 1.0432(6) 0.4766(7) 0.1969(5) 0.032(2) Uani 1 1 d . . . . .
H25 H 1.059017 0.414363 0.205520 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4689(7) 0.4491(9) 0.1234(6) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.432085 0.402149 0.141472 0.058 Uiso 1 1 calc R U . . .
H8B H 0.452680 0.456811 0.078750 0.058 Uiso 1 1 calc R U . . .
C010 C 0.4561(14) 0.5797(13) 0.2663(10) 0.034(5) Uani 0.63(3) 1 d D . P C 2
H01A H 0.406446 0.551872 0.288592 0.041 Uiso 0.63(3) 1 calc R U P C 2
H01B H 0.434798 0.633945 0.246084 0.041 Uiso 0.63(3) 1 calc R U P C 2
C26 C 1.1280(7) 0.5288(7) 0.1912(6) 0.045(3) Uani 1 1 d . . . . .
H26A H 1.114091 0.589982 0.181934 0.068 Uiso 1 1 calc R U . . .
H26B H 1.163864 0.504565 0.157286 0.068 Uiso 1 1 calc R U . . .
H26C H 1.160539 0.525498 0.230822 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6443(8) 0.5415(7) 0.4259(5) 0.036(3) Uani 1 1 d . . . . .
H18A H 0.697251 0.513128 0.409596 0.055 Uiso 1 1 calc R U . . .
H18B H 0.643116 0.536582 0.471692 0.055 Uiso 1 1 calc R U . . .
H18C H 0.644533 0.603340 0.413908 0.055 Uiso 1 1 calc R U . . .
O13 O 0.7580(7) 0.7560(6) 0.2298(5) 0.064(3) Uani 1 1 d . . . . .
C12 C 0.7719(6) 0.2440(6) 0.2270(5) 0.028(2) Uani 1 1 d . U . . .
H12A H 0.825363 0.279975 0.232013 0.033 Uiso 1 1 calc R U . . .
H12B H 0.786967 0.182095 0.235245 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8076(8) 0.7888(7) 0.1288(6) 0.043(3) Uani 1 1 d . . . . .
H31A H 0.787746 0.804743 0.086117 0.052 Uiso 1 1 calc R U . . .
H31B H 0.850798 0.832843 0.143079 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7227(7) 0.2518(7) 0.3352(5) 0.030(2) Uani 1 1 d . . . . .
H13A H 0.772803 0.286800 0.350763 0.036 Uiso 1 1 calc R U . . .
H13B H 0.737178 0.188984 0.339482 0.036 Uiso 1 1 calc R U . . .
C30 C 0.9177(9) 0.6972(8) 0.0877(6) 0.046(3) Uani 1 1 d . . . . .
H30A H 0.969611 0.726689 0.105822 0.056 Uiso 1 1 calc R U . . .
H30B H 0.903505 0.725213 0.047056 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9151(7) 0.4088(7) 0.1364(5) 0.035(2) Uani 1 1 d . . . . .
H28A H 0.874597 0.416460 0.171734 0.053 Uiso 1 1 calc R U . . .
H28B H 0.942445 0.350989 0.138986 0.053 Uiso 1 1 calc R U . . .
H28C H 0.882630 0.413810 0.096883 0.053 Uiso 1 1 calc R U . . .
C29 C 0.9360(8) 0.6015(8) 0.0784(5) 0.040(3) Uani 1 1 d . . . . .
H29A H 0.886341 0.572882 0.056552 0.048 Uiso 1 1 calc R U . . .
H29B H 0.989790 0.593123 0.053104 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4702(7) 0.3651(8) 0.4012(6) 0.044(3) Uani 1 1 d . . . . .
H16A H 0.450109 0.371293 0.357751 0.066 Uiso 1 1 calc R U . . .
H16B H 0.431408 0.398166 0.429080 0.066 Uiso 1 1 calc R U . . .
H16C H 0.469231 0.303215 0.413079 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4557(8) 0.5326(8) 0.1587(6) 0.044(3) Uani 1 1 d . . . . .
H7A H 0.485671 0.581259 0.136883 0.052 Uiso 1 1 calc R U . . .
H7B H 0.392349 0.546498 0.161401 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7384(10) 0.8082(10) 0.2805(8) 0.069(4) Uani 1 1 d . U . . .
H19A H 0.777522 0.859781 0.279090 0.083 Uiso 1 1 calc R U . . .
H19B H 0.677557 0.829743 0.275198 0.083 Uiso 1 1 calc R U . . .
C20 C 0.7450(12) 0.7717(12) 0.3390(8) 0.077(5) Uani 1 1 d . U . . .
H20A H 0.685461 0.755912 0.353715 0.092 Uiso 1 1 calc R U . . .
H20B H 0.768777 0.815968 0.368242 0.092 Uiso 1 1 calc R U . . .
C32 C 0.7298(9) 0.7859(9) 0.1737(7) 0.059(4) Uani 1 1 d . U . . .
H32A H 0.704470 0.845120 0.178476 0.070 Uiso 1 1 calc R U . . .
H32B H 0.683743 0.746807 0.156797 0.070 Uiso 1 1 calc R U . . .
C33 C 0.5302(16) 0.6003(11) 0.3121(10) 0.043(5) Uani 0.63(3) 1 d D U P C 2
H33A H 0.577272 0.634033 0.291200 0.052 Uiso 0.63(3) 1 calc R U P C 2
H33B H 0.508129 0.634290 0.348373 0.052 Uiso 0.63(3) 1 calc R U P C 2
Br5 Br 0.9926(4) 0.7505(4) 0.2373(3) 0.0257(10) Uani 0.434(5) 1 d . . P B 1
Br6 Br 0.7951(7) 0.4668(8) 0.2989(5) 0.0223(15) Uani 0.306(6) 1 d . . P B 1
Br7 Br 0.7078(3) 0.5615(4) 0.1737(2) 0.0295(14) Uani 0.312(6) 1 d . . P B 1
Br8 Br 0.4898(3) 0.3014(3) 0.2445(2) 0.0348(13) Uani 0.367(6) 1 d . . P B 1
Br4B Br 0.7090(7) 0.0740(5) 0.4681(4) 0.0570(6) Uani 0.189(3) 1 d D . P A 2
C6 C 0.479(3) 0.600(2) 0.2543(14) 0.058(16) Uani 0.37(3) 1 d D . P C 1
H6A H 0.419396 0.623199 0.246762 0.070 Uiso 0.37(3) 1 calc R U P C 1
H6B H 0.522341 0.644355 0.240904 0.070 Uiso 0.37(3) 1 calc R U P C 1
C5 C 0.491(2) 0.579(2) 0.3233(12) 0.043(5) Uani 0.37(3) 1 d D . P C 1
H5A H 0.505058 0.632825 0.346625 0.052 Uiso 0.37(3) 1 calc R U P C 1
H5B H 0.435810 0.554544 0.340385 0.052 Uiso 0.37(3) 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ce2 O14 2.73(4) . ?
Ce2 O16 2.99(3) . ?
Ce2 O15 2.920(17) . ?
Ce2 O8 2.671(7) . ?
Ce2 O11 2.624(7) . ?
Ce2 O9 2.608(7) . ?
Ce2 O10 2.620(5) . ?
Ce2 O12 2.646(7) . ?
Ce2 O13 2.620(8) . ?
Ce2 Br5 2.790(7) . ?
Ce2 Br6 2.888(9) . ?
Ce2 Br7 2.893(5) . ?
Ce1 O16 2.87(3) . ?
Ce1 O17 2.7000(14) . ?
Ce1 O15 2.843(17) . ?
Ce1 O6 2.630(6) . ?
Ce1 O3 2.669(7) . ?
Ce1 O2 2.605(7) . ?
Ce1 O4 2.600(7) . ?
Ce1 O5 2.606(6) . ?
Ce1 O7 2.547(7) . ?
Ce1 Br6 2.916(11) . ?
Ce1 Br7 2.901(5) . ?
Ce1 Br8 2.771(3) . ?
Br3 Mn1 2.5106(19) . ?
Br1 Mn1 2.510(2) . ?
Br2 Mn1 2.452(2) . ?
Mn1 Br4 2.504(2) . ?
Mn1 Br4B 2.633(7) . ?
O14 H14 0.8402 . ?
O16 H16 0.8401 . ?
O17 H17 0.8400 . ?
O15 H15 0.8402 . ?
O8 C31 1.438(13) . ?
O8 C30 1.392(15) . ?
O6 C14 1.448(11) . ?
O6 C15 1.420(11) . ?
O3 C9 1.407(12) . ?
O3 C8 1.407(13) . ?
O11 C22 1.428(11) . ?
O11 C23 1.421(11) . ?
O9 C27 1.454(12) . ?
O9 C29 1.422(12) . ?
O10 C24 1.420(12) . ?
O10 C25 1.418(12) . ?
O2 C010 1.428(16) . ?
O2 C7 1.435(13) . ?
O2 C6 1.41(2) . ?
O4 C11 1.419(13) . ?
O4 C10 1.452(12) . ?
O12 C21 1.409(14) . ?
O12 C20 1.453(17) . ?
O5 C12 1.468(11) . ?
O5 C13 1.466(12) . ?
O7 C17 1.461(13) . ?
O7 C33 1.458(17) . ?
O7 C5 1.47(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.516(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.444(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.486(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.479(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C15 H15A 1.0000 . ?
C15 C17 1.516(16) . ?
C15 C16 1.553(14) . ?
C27 H27 1.0000 . ?
C27 C25 1.515(15) . ?
C27 C28 1.519(15) . ?
C17 H17A 1.0000 . ?
C17 C18 1.456(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.453(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.525(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.497(18) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C33 1.53(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O13 C19 1.376(17) . ?
O13 C32 1.352(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.505(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.37(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.52(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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
O14 Ce2 O16 147.1(10) . . ?
O14 Ce2 O15 140.8(8) . . ?
O15 Ce2 O16 69.1(7) . . ?
O8 Ce2 O14 74.4(8) . . ?
O8 Ce2 O16 138.5(7) . . ?
O8 Ce2 O15 72.2(4) . . ?
O8 Ce2 Br5 74.1(2) . . ?
O8 Ce2 Br6 137.9(3) . . ?
O8 Ce2 Br7 69.61(18) . . ?
O11 Ce2 O14 75.0(8) . . ?
O11 Ce2 O16 72.0(7) . . ?
O11 Ce2 O15 136.9(3) . . ?
O11 Ce2 O8 149.4(2) . . ?
O11 Ce2 O12 59.0(2) . . ?
O11 Ce2 Br5 75.2(2) . . ?
O11 Ce2 Br6 72.5(3) . . ?
O11 Ce2 Br7 140.67(17) . . ?
O9 Ce2 O14 87.4(7) . . ?
O9 Ce2 O16 107.9(7) . . ?
O9 Ce2 O15 92.9(3) . . ?
O9 Ce2 O8 59.4(2) . . ?
O9 Ce2 O11 116.6(2) . . ?
O9 Ce2 O10 58.6(2) . . ?
O9 Ce2 O12 170.9(3) . . ?
O9 Ce2 O13 120.0(3) . . ?
O9 Ce2 Br5 83.1(2) . . ?
O9 Ce2 Br6 105.6(3) . . ?
O9 Ce2 Br7 84.90(19) . . ?
O10 Ce2 O14 91.4(6) . . ?
O10 Ce2 O16 73.7(7) . . ?
O10 Ce2 O15 121.8(3) . . ?
O10 Ce2 O8 116.7(2) . . ?
O10 Ce2 O11 61.5(2) . . ?
O10 Ce2 O12 119.5(2) . . ?
O10 Ce2 O13 170.0(3) . . ?
O10 Ce2 Br5 87.26(17) . . ?
O10 Ce2 Br6 71.8(3) . . ?
O10 Ce2 Br7 115.47(18) . . ?
O12 Ce2 O14 83.7(7) . . ?
O12 Ce2 O16 78.8(7) . . ?
O12 Ce2 O15 95.2(3) . . ?
O12 Ce2 O8 119.6(2) . . ?
O12 Ce2 Br5 88.0(2) . . ?
O12 Ce2 Br6 81.1(3) . . ?
O12 Ce2 Br7 103.3(2) . . ?
O13 Ce2 O14 78.7(7) . . ?
O13 Ce2 O16 115.0(7) . . ?
O13 Ce2 O15 67.4(4) . . ?
O13 Ce2 O8 60.7(3) . . ?
O13 Ce2 O11 115.3(3) . . ?
O13 Ce2 O12 60.1(3) . . ?
O13 Ce2 Br5 82.8(3) . . ?
O13 Ce2 Br6 117.0(3) . . ?
O13 Ce2 Br7 73.3(3) . . ?
Br5 Ce2 Br6 147.0(3) . . ?
Br5 Ce2 Br7 142.99(17) . . ?
Br6 Ce2 Br7 70.0(2) . . ?
O17 Ce1 O16 146.7(8) . . ?
O17 Ce1 O15 140.7(6) . . ?
O15 Ce1 O16 71.8(7) . . ?
O6 Ce1 O16 71.2(6) . . ?
O6 Ce1 O17 82.1(5) . . ?
O6 Ce1 O15 133.6(4) . . ?
O6 Ce1 O3 150.8(2) . . ?
O6 Ce1 Br6 73.9(2) . . ?
O6 Ce1 Br7 137.97(17) . . ?
O6 Ce1 Br8 76.21(18) . . ?
O3 Ce1 O16 137.3(6) . . ?
O3 Ce1 O17 69.1(5) . . ?
O3 Ce1 O15 73.1(4) . . ?
O3 Ce1 Br6 134.5(2) . . ?
O3 Ce1 Br7 70.3(2) . . ?
O3 Ce1 Br8 74.8(2) . . ?
O2 Ce1 O16 128.7(8) . . ?
O2 Ce1 O17 79.1(5) . . ?
O2 Ce1 O15 73.1(4) . . ?
O2 Ce1 O6 111.1(2) . . ?
O2 Ce1 O3 59.8(2) . . ?
O2 Ce1 O5 154.7(2) . . ?
O2 Ce1 Br6 129.3(3) . . ?
O2 Ce1 Br7 78.7(2) . . ?
O2 Ce1 Br8 78.6(2) . . ?
O4 Ce1 O16 90.9(7) . . ?
O4 Ce1 O17 87.4(4) . . ?
O4 Ce1 O15 84.0(3) . . ?
O4 Ce1 O6 123.3(2) . . ?
O4 Ce1 O3 61.9(2) . . ?
O4 Ce1 O2 121.2(2) . . ?
O4 Ce1 O5 61.7(2) . . ?
O4 Ce1 Br6 88.3(3) . . ?
O4 Ce1 Br7 75.8(2) . . ?
O4 Ce1 Br8 93.29(19) . . ?
O5 Ce1 O16 74.1(7) . . ?
O5 Ce1 O17 75.9(5) . . ?
O5 Ce1 O15 130.4(3) . . ?
O5 Ce1 O6 61.7(2) . . ?
O5 Ce1 O3 113.4(2) . . ?
O5 Ce1 Br6 74.0(3) . . ?
O5 Ce1 Br7 123.75(18) . . ?
O5 Ce1 Br8 76.1(2) . . ?
O7 Ce1 O16 82.3(7) . . ?
O7 Ce1 O17 100.9(4) . . ?
O7 Ce1 O15 89.4(3) . . ?
O7 Ce1 O6 58.9(2) . . ?
O7 Ce1 O3 120.7(2) . . ?
O7 Ce1 O2 60.9(2) . . ?
O7 Ce1 O4 171.7(2) . . ?
O7 Ce1 O5 120.3(2) . . ?
O7 Ce1 Br6 84.8(3) . . ?
O7 Ce1 Br7 97.5(2) . . ?
O7 Ce1 Br8 95.0(2) . . ?
Br7 Ce1 Br6 69.5(2) . . ?
Br8 Ce1 Br6 145.0(2) . . ?
Br8 Ce1 Br7 144.48(15) . . ?
Br3 Mn1 Br4B 125.2(2) . . ?
Br1 Mn1 Br3 106.43(7) . . ?
Br1 Mn1 Br4B 100.1(2) . . ?
Br2 Mn1 Br3 111.65(7) . . ?
Br2 Mn1 Br1 108.80(7) . . ?
Br2 Mn1 Br4 107.04(8) . . ?
Br2 Mn1 Br4B 103.34(19) . . ?
Br4 Mn1 Br3 106.03(8) . . ?
Br4 Mn1 Br1 116.93(9) . . ?
Ce2 O14 H14 105.0 . . ?
Ce2 O16 H16 110.7 . . ?
Ce1 O16 Ce2 108.1(11) . . ?
Ce1 O16 H16 108.1 . . ?
Ce1 O17 H17 109.5 . . ?
Ce2 O15 H15 97.3 . . ?
Ce1 O15 Ce2 110.8(6) . . ?
Ce1 O15 H15 109.3 . . ?
C31 O8 Ce2 117.6(7) . . ?
C30 O8 Ce2 116.2(6) . . ?
C30 O8 C31 112.7(8) . . ?
C14 O6 Ce1 116.5(5) . . ?
C15 O6 Ce1 122.8(5) . . ?
C15 O6 C14 113.9(7) . . ?
C9 O3 Ce1 115.1(6) . . ?
C8 O3 Ce1 117.2(7) . . ?
C8 O3 C9 114.5(9) . . ?
C22 O11 Ce2 118.9(5) . . ?
C23 O11 Ce2 116.8(5) . . ?
C23 O11 C22 112.5(7) . . ?
C27 O9 Ce2 120.1(5) . . ?
C29 O9 Ce2 123.8(6) . . ?
C29 O9 C27 113.2(8) . . ?
C24 O10 Ce2 118.4(6) . . ?
C25 O10 Ce2 125.5(6) . . ?
C25 O10 C24 114.5(7) . . ?
C010 O2 Ce1 122.0(9) . . ?
C010 O2 C7 114.2(10) . . ?
C7 O2 Ce1 123.2(6) . . ?
C6 O2 Ce1 120.3(17) . . ?
C6 O2 C7 108.5(13) . . ?
C11 O4 Ce1 118.1(6) . . ?
C11 O4 C10 112.7(8) . . ?
C10 O4 Ce1 117.9(6) . . ?
C21 O12 Ce2 122.1(6) . . ?
C21 O12 C20 113.8(10) . . ?
C20 O12 Ce2 121.6(8) . . ?
C12 O5 Ce1 117.6(5) . . ?
C13 O5 Ce1 119.4(5) . . ?
C13 O5 C12 111.7(7) . . ?
C17 O7 Ce1 127.7(6) . . ?
C17 O7 C5 105.9(12) . . ?
C33 O7 Ce1 114.6(10) . . ?
C33 O7 C17 116.9(11) . . ?
C5 O7 Ce1 124.0(11) . . ?
O10 C24 H24A 110.0 . . ?
O10 C24 H24B 110.0 . . ?
O10 C24 C23 108.3(8) . . ?
H24A C24 H24B 108.4 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
O4 C11 H11A 109.6 . . ?
O4 C11 H11B 109.6 . . ?
O4 C11 C12 110.4(9) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
O11 C22 H22A 110.8 . . ?
O11 C22 H22B 110.8 . . ?
O11 C22 C21 104.9(8) . . ?
H22A C22 H22B 108.8 . . ?
C21 C22 H22A 110.8 . . ?
C21 C22 H22B 110.8 . . ?
O6 C14 H14A 110.0 . . ?
O6 C14 H14B 110.0 . . ?
O6 C14 C13 108.7(8) . . ?
H14A C14 H14B 108.3 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
O11 C23 C24 104.3(8) . . ?
O11 C23 H23A 110.9 . . ?
O11 C23 H23B 110.9 . . ?
C24 C23 H23A 110.9 . . ?
C24 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
O6 C15 H15A 108.8 . . ?
O6 C15 C17 107.6(8) . . ?
O6 C15 C16 112.0(9) . . ?
C17 C15 H15A 108.8 . . ?
C17 C15 C16 111.0(9) . . ?
C16 C15 H15A 108.8 . . ?
O9 C27 H27 108.7 . . ?
O9 C27 C25 104.4(8) . . ?
O9 C27 C28 111.0(8) . . ?
C25 C27 H27 108.7 . . ?
C25 C27 C28 115.1(9) . . ?
C28 C27 H27 108.7 . . ?
O7 C17 C15 105.4(8) . . ?
O7 C17 H17A 108.8 . . ?
C15 C17 H17A 108.8 . . ?
C18 C17 O7 110.2(9) . . ?
C18 C17 C15 114.7(9) . . ?
C18 C17 H17A 108.8 . . ?
O12 C21 C22 107.4(9) . . ?
O12 C21 H21A 110.2 . . ?
O12 C21 H21B 110.2 . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
O3 C9 H9A 110.2 . . ?
O3 C9 H9B 110.2 . . ?
O3 C9 C10 107.7(9) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
O4 C10 C9 109.2(10) . . ?
O4 C10 H10A 109.8 . . ?
O4 C10 H10B 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
O10 C25 C27 106.5(8) . . ?
O10 C25 H25 108.0 . . ?
O10 C25 C26 111.5(9) . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 114.5(10) . . ?
C26 C25 H25 108.0 . . ?
O3 C8 H8A 110.4 . . ?
O3 C8 H8B 110.4 . . ?
O3 C8 C7 106.8(9) . . ?
H8A C8 H8B 108.6 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
O2 C010 H01A 110.4 . . ?
O2 C010 H01B 110.4 . . ?
O2 C010 C33 106.7(14) . . ?
H01A C010 H01B 108.6 . . ?
C33 C010 H01A 110.4 . . ?
C33 C010 H01B 110.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O13 Ce2 122.4(8) . . ?
C32 O13 Ce2 121.6(8) . . ?
C32 O13 C19 115.4(11) . . ?
O5 C12 H12A 110.7 . . ?
O5 C12 H12B 110.7 . . ?
C11 C12 O5 105.2(8) . . ?
C11 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
O8 C31 H31A 110.2 . . ?
O8 C31 H31B 110.2 . . ?
O8 C31 C32 107.4(9) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
O5 C13 C14 104.6(8) . . ?
O5 C13 H13A 110.8 . . ?
O5 C13 H13B 110.8 . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
O8 C30 H30A 110.3 . . ?
O8 C30 H30B 110.3 . . ?
O8 C30 C29 107.0(10) . . ?
H30A C30 H30B 108.6 . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O9 C29 C30 106.1(9) . . ?
O9 C29 H29A 110.5 . . ?
O9 C29 H29B 110.5 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C7 C8 108.0(9) . . ?
O2 C7 H7A 110.1 . . ?
O2 C7 H7B 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O13 C19 H19A 107.9 . . ?
O13 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C20 C19 O13 117.4(13) . . ?
C20 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
O12 C20 H20A 108.7 . . ?
O12 C20 H20B 108.7 . . ?
C19 C20 O12 114.1(13) . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O13 C32 C31 108.5(11) . . ?
O13 C32 H32A 110.0 . . ?
O13 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O7 C33 C010 104.4(15) . . ?
O7 C33 H33A 110.9 . . ?
O7 C33 H33B 110.9 . . ?
C010 C33 H33A 110.9 . . ?
C010 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
Ce2 Br6 Ce1 109.6(4) . . ?
Ce2 Br7 Ce1 109.92(16) . . ?
O2 C6 H6A 110.3 . . ?
O2 C6 H6B 110.3 . . ?
O2 C6 C5 107(2) . . ?
H6A C6 H6B 108.5 . . ?
C5 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
O7 C5 C6 111(2) . . ?
O7 C5 H5A 109.5 . . ?
O7 C5 H5B 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?

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
Ce2 O8 C31 C32 -42.1(12) . . . . ?
Ce2 O8 C30 C29 55.3(11) . . . . ?
Ce2 O11 C22 C21 54.2(10) . . . . ?
Ce2 O11 C23 C24 -53.4(8) . . . . ?
Ce2 O9 C27 C25 -53.9(9) . . . . ?
Ce2 O9 C27 C28 70.8(10) . . . . ?
Ce2 O9 C29 C30 33.0(13) . . . . ?
Ce2 O10 C24 C23 -41.3(10) . . . . ?
Ce2 O10 C25 C27 -31.2(10) . . . . ?
Ce2 O10 C25 C26 94.4(10) . . . . ?
Ce2 O12 C21 C22 36.4(13) . . . . ?
Ce2 O12 C20 C19 -8(2) . . . . ?
Ce2 O13 C19 C20 -25(2) . . . . ?
Ce2 O13 C32 C31 -44.4(15) . . . . ?
Ce1 O6 C14 C13 48.3(9) . . . . ?
Ce1 O6 C15 C17 -42.5(10) . . . . ?
Ce1 O6 C15 C16 79.6(10) . . . . ?
Ce1 O3 C9 C10 -50.7(11) . . . . ?
Ce1 O3 C8 C7 52.9(12) . . . . ?
Ce1 O2 C010 C33 25(2) . . . . ?
Ce1 O2 C7 C8 31.5(14) . . . . ?
Ce1 O2 C6 C5 -47(5) . . . . ?
Ce1 O4 C11 C12 -43.4(11) . . . . ?
Ce1 O4 C10 C9 -40.7(12) . . . . ?
Ce1 O5 C12 C11 -47.5(9) . . . . ?
Ce1 O5 C13 C14 45.8(9) . . . . ?
Ce1 O7 C17 C15 -33.2(11) . . . . ?
Ce1 O7 C17 C18 91.0(10) . . . . ?
Ce1 O7 C33 C010 62(2) . . . . ?
Ce1 O7 C5 C6 -16(5) . . . . ?
O8 C31 C32 O13 54.1(15) . . . . ?
O8 C30 C29 O9 -54.4(12) . . . . ?
O6 C14 C13 O5 -58.5(10) . . . . ?
O6 C15 C17 O7 43.2(10) . . . . ?
O6 C15 C17 C18 -78.2(11) . . . . ?
O3 C9 C10 O4 58.8(13) . . . . ?
O3 C8 C7 O2 -52.0(14) . . . . ?
O11 C22 C21 O12 -54.7(12) . . . . ?
O9 C27 C25 O10 49.5(10) . . . . ?
O9 C27 C25 C26 -74.3(10) . . . . ?
O10 C24 C23 O11 59.6(10) . . . . ?
O2 C010 C33 O7 -53(2) . . . . ?
O2 C6 C5 O7 38(6) . . . . ?
O4 C11 C12 O5 57.0(11) . . . . ?
C24 O10 C25 C27 163.4(8) . . . . ?
C24 O10 C25 C26 -71.0(11) . . . . ?
C11 O4 C10 C9 102.4(11) . . . . ?
C22 O11 C23 C24 163.9(8) . . . . ?
C14 O6 C15 C17 167.4(8) . . . . ?
C14 O6 C15 C16 -70.4(11) . . . . ?
C23 O11 C22 C21 -164.1(9) . . . . ?
C15 O6 C14 C13 -159.7(8) . . . . ?
C27 O9 C29 C30 -166.1(9) . . . . ?
C17 O7 C33 C010 -127.1(15) . . . . ?
C17 O7 C5 C6 -179(3) . . . . ?
C21 O12 C20 C19 154.8(15) . . . . ?
C9 O3 C8 C7 -167.9(10) . . . . ?
C10 O4 C11 C12 173.5(9) . . . . ?
C25 O10 C24 C23 125.2(9) . . . . ?
C8 O3 C9 C10 169.2(10) . . . . ?
C010 O2 C7 C8 -157.4(14) . . . . ?
O13 C19 C20 O12 21(2) . . . . ?
C12 O5 C13 C14 -171.5(7) . . . . ?
C31 O8 C30 C29 -164.7(10) . . . . ?
C13 O5 C12 C11 169.0(8) . . . . ?
C30 O8 C31 C32 178.5(10) . . . . ?
C28 C27 C25 O10 -72.5(11) . . . . ?
C28 C27 C25 C26 163.8(9) . . . . ?
C29 O9 C27 C25 144.5(9) . . . . ?
C29 O9 C27 C28 -90.9(10) . . . . ?
C16 C15 C17 O7 -79.6(11) . . . . ?
C16 C15 C17 C18 159.0(9) . . . . ?
C7 O2 C010 C33 -146.3(16) . . . . ?
C7 O2 C6 C5 163(3) . . . . ?
C19 O13 C32 C31 126.4(13) . . . . ?
C20 O12 C21 C22 -126.0(12) . . . . ?
C32 O13 C19 C20 163.8(15) . . . . ?
C33 O7 C17 C15 157.7(13) . . . . ?
C33 O7 C17 C18 -78.1(15) . . . . ?
C6 O2 C7 C8 -180(3) . . . . ?
C5 O7 C17 C15 129(2) . . . . ?
C5 O7 C17 C18 -106(2) . . . . ?



# start Validation Reply Form
_vrf_PLAT420_1_sq                
;
PROBLEM: D-H Bond Without Acceptor  O14      --H14      .     Please Check 
RESPONSE: H14, H15, H16 and H17 are calculated in position pointing to
the pore where guest molecules are squeezed.
;
# end Validation Reply Form

_platon_squeeze_void_probe_radius 1.20
_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 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.791
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.901(17)
2 0.099(17)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2380146'
loop_
_audit_author_name
_audit_author_address
'Huanyu Liu'
;Peking University
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-06-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '	C28 H58.39 Br1.61 La2 O14.39, Br4 Mn'
_chemical_formula_sum            'C28 H58.39 Br5.61 La2 Mn O14.39'
_chemical_formula_weight         1406.27
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.5414(4)
_cell_length_b                   15.5635(4)
_cell_length_c                   21.4150(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5179.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8615
_cell_measurement_temperature    180.01(11)
_cell_measurement_theta_max      29.2630
_cell_measurement_theta_min      1.6070
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    6.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2707
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20157
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.617
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00   8.00   0.50   24.00    --   17.32 -96.00 -78.00   70
  2  ω      5.00  30.00   0.50   24.00    --   17.32  96.00  31.00   50
  3  ω     44.00  87.00   0.50   24.00    --   17.32 178.00 -90.00   86
  4  ω     14.00  44.00   0.50   24.00    --   17.32  85.00 137.00   60
  5  ω    -26.00  27.00   0.50   24.00    --  -18.41 -96.00 -78.00  106
  6  ω    -21.00  12.00   0.50   24.00    --  -18.41 -99.00 120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0388145000
_diffrn_orient_matrix_UB_12      -0.0085407000
_diffrn_orient_matrix_UB_13      -0.0162608000
_diffrn_orient_matrix_UB_21      -0.0173013000
_diffrn_orient_matrix_UB_22      -0.0395198000
_diffrn_orient_matrix_UB_23      -0.0107723000
_diffrn_orient_matrix_UB_31      -0.0166168000
_diffrn_orient_matrix_UB_32      0.0210596000
_diffrn_orient_matrix_UB_33      -0.0267663000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                7477
_reflns_number_total             8868
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8868
_refine_ls_number_restraints     257
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0844P)²+8.3119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.88(3)
 0.12(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O10-C20 = O10-C21 = O9-C22 = O9-C23 = O8-C24 = O8-C25 = O7-C26 = O7-C27 = O12-
 C28 = O12-C17 = O11-C16 = O11-C19
 1.45 with sigma of 0.001
 C9-C11 = C9-C10 = C12-C10 = C14-C13 = C2-C1 = C4-C3 = C6-C5 = C8-C7 = C24-C23
 = C24A-C23A = C26-C25 = C28-C27 = C17-C16 = C18-C17 = C16-C15 = C20-C19 = C20A-
 C19A = C22A-C21A = C22-C21
 1.54 with sigma of 0.0001
 H8B-H9_$1
 2.2 with sigma of 0.01
 O11-C19 \\sim O11-C19A
 with sigma of 0.02
 O9-C23 \\sim O9-C24A
 with sigma of 0.02
 O10-C20 \\sim O10-C20A
 with sigma of 0.02
 O8-C24 \\sim O8-C23A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C24-C23 \\sim C23A-C24A
 with sigma of 0.02
 O9-C24 \\sim O9-C23A
 with sigma of 0.04
 O11-C20 \\sim O11-C20A
 with sigma of 0.04
 O10-C19 \\sim O10-C19A
 with sigma of 0.04
 O8-C23 \\sim O8-C24A
 with sigma of 0.04
 O9-C22 \\sim O9-C22A
 with sigma of 0.02
 O10-C21 \\sim O10-C21A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 O9-C21 \\sim O9-C21A
 with sigma of 0.04
 O10-C22 \\sim O10-C22A
 with sigma of 0.04
4. Rigid bond restraints
 C23, C24, C25, O8, C26, O7, C27, C28, O12, C17, C16, C15, C18, O11, C19, C20,
 O10, C21, C22, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(O5B) \\sim Ueq, Uanis(O6B) \\sim Ueq, Uanis(O7B) \\sim Ueq, Uanis(O8B)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24A) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C22A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7B) = Uanis(O8B) = Uanis(O6B) = Uanis(O5B)
Uanis(O6B) = Uanis(Br6A)
Uanis(C23A) = Uanis(C24) = Uanis(C24A) = Uanis(C23)
Uanis(C20A) = Uanis(C20) = Uanis(C19A) = Uanis(C19)
Uanis(C22) = Uanis(C22A) = Uanis(C21) = Uanis(C21A)
6. Rigid body (RIGU) restrains
 C24, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19A, C20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23A, C24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(1)
 Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=1-FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(2)
 Sof(O5B)=Sof(H5B)=1-FVAR(3)
 Sof(Br5A)=FVAR(3)
 Sof(O6B)=Sof(H6B)=1-FVAR(4)
 Sof(Br6A)=FVAR(4)
 Sof(O7B)=Sof(H7B)=1-FVAR(5)
 Sof(Br7A)=FVAR(5)
 Sof(O8B)=Sof(H8B)=1-FVAR(6)
 Sof(Br8A)=FVAR(6)
 Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(7)
8.a Riding coordinates:
 O8B(H8B), O5B(H5B), O7B(H7B), O6B(H6B), C18(H18A,H18B,H18C)
8.b Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C16(H16), C17(H17)
8.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C7(H7A,H7C), C8(H8A,H8C), C13(H13A,H13B), C6(H6A,H6C),
 C28(H28A,H28B), C5(H5A,H5C), C2(H2A,H2B), C4(H4A,H4B), C27(H27A,H27B),
 C26(H26A,H26B), C25(H25A,H25B), C19(H19A,H19B), C1(H1A,H1B), C3(H3A,H3B),
 C20(H20A,H20B), C24(H24A,H24B), C23(H23A,H23B), C21(H21A,H21B), C22(H22A,H22B),
  C24A(H24C,H24D), C23A(H23C,H23D), C19A(H19C,H19D), C20A(H20C,H20D), C22A(H22C,
 H22D), C21A(H21C,H21D)
8.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La1 La 0.83905(4) 0.38660(4) 0.50139(4) 0.02323(18) Uani 1 1 d . . . . .
La2 La 0.61190(4) 0.59792(4) 0.49529(4) 0.0265(2) Uani 1 1 d . . . . .
Br4 Br 0.71862(10) 0.99666(11) 0.39384(9) 0.0531(5) Uani 1 1 d . . . . .
Br1 Br 0.57916(11) 0.89248(12) 0.25770(8) 0.0561(5) Uani 1 1 d . . . . .
Br3 Br 0.83862(11) 0.89823(16) 0.23836(10) 0.0741(7) Uani 1 1 d . . . . .
Br2 Br 0.69986(15) 1.12308(15) 0.22913(11) 0.0775(6) Uani 1 1 d . . . . .
Mn1 Mn 0.71013(14) 0.97807(15) 0.27917(11) 0.0381(5) Uani 1 1 d . . . . .
O8B O 0.965(4) 0.2674(16) 0.492(3) 0.0321(17) Uani 0.567(7) 1 d . U P A 2
H8B H 0.950723 0.232482 0.520187 0.048 Uiso 0.567(7) 1 d DR U P A 2
O5B O 0.489(6) 0.726(5) 0.497(5) 0.0321(17) Uani 0.480(8) 1 d . U P A 2
H5B H 0.451213 0.715887 0.470180 0.048 Uiso 0.480(8) 1 d R U P A 2
O7B O 0.764(3) 0.529(3) 0.432(2) 0.0321(17) Uani 0.660(9) 1 d . U P A 2
H7B H 0.745978 0.511136 0.397061 0.048 Uiso 0.660(9) 1 d R U P A 2
O6B O 0.6693(11) 0.4319(11) 0.5526(8) 0.0321(17) Uani 0.685(9) 1 d . U P A 2
H6B H 0.652648 0.429819 0.589857 0.048 Uiso 0.685(9) 1 d R U P A 2
O4 O 0.5328(6) 0.5785(6) 0.6032(5) 0.034(2) Uani 1 1 d . . . . .
O1 O 0.6347(6) 0.6798(6) 0.3863(5) 0.039(3) Uani 1 1 d . . . . .
O2 O 0.5291(6) 0.5493(6) 0.3962(4) 0.030(2) Uani 1 1 d . . . . .
O3 O 0.4845(5) 0.4904(5) 0.5029(5) 0.034(2) Uani 1 1 d . . . . .
O5 O 0.6776(6) 0.6676(8) 0.5984(6) 0.056(3) Uani 1 1 d . . . . .
O12 O 0.8571(6) 0.3581(6) 0.6222(4) 0.056(3) Uani 1 1 d D U . . .
O9 O 0.8758(6) 0.3633(8) 0.3806(5) 0.068(4) Uani 1 1 d D U . . .
O11 O 0.9312(8) 0.4885(7) 0.5704(4) 0.073(4) Uani 1 1 d D U . . .
O7 O 0.7593(5) 0.2539(7) 0.5519(4) 0.063(3) Uani 1 1 d D U . . .
C14 C 0.5629(8) 0.6796(3) 0.3441(6) 0.040(4) Uani 1 1 d D . . . .
H14A H 0.578505 0.707294 0.304071 0.048 Uiso 1 1 calc R U . . .
H14B H 0.513324 0.710533 0.362484 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4470(9) 0.5441(3) 0.6036(3) 0.045(4) Uani 1 1 d D . . . .
H7A H 0.405483 0.585837 0.586017 0.055 Uiso 1 1 calc R U . . .
H7C H 0.428954 0.528852 0.646515 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4536(9) 0.4635(3) 0.5622(3) 0.041(4) Uani 1 1 d D . . . .
H8A H 0.493652 0.421401 0.580974 0.049 Uiso 1 1 calc R U . . .
H8C H 0.396397 0.436081 0.557808 0.049 Uiso 1 1 calc R U . . .
O8 O 0.7392(7) 0.2941(7) 0.4309(5) 0.068(4) Uani 1 1 d D U . . .
O10 O 0.9705(7) 0.4673(7) 0.4518(5) 0.072(4) Uani 1 1 d D U . . .
O6 O 0.7216(7) 0.7259(7) 0.4902(6) 0.058(3) Uani 1 1 d . . . . .
C9 C 0.4316(3) 0.4614(4) 0.4504(2) 0.032(3) Uani 1 1 d D . . . .
H9 H 0.414244 0.400310 0.457645 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5581(4) 0.3959(4) 0.3901(7) 0.041(4) Uani 1 1 d D . . . .
H12A H 0.583751 0.393312 0.348291 0.062 Uiso 1 1 calc R U . . .
H12B H 0.532240 0.340167 0.400206 0.062 Uiso 1 1 calc R U . . .
H12C H 0.602845 0.409455 0.420781 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5415(8) 0.5840(3) 0.3343(6) 0.040(4) Uani 1 1 d D . . . .
H13A H 0.488491 0.577548 0.309057 0.048 Uiso 1 1 calc R U . . .
H13B H 0.589279 0.554246 0.312753 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4883(3) 0.4660(4) 0.3915(2) 0.040(4) Uani 1 1 d D . . . .
H10 H 0.451877 0.462956 0.353064 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5433(3) 0.6426(11) 0.6477(7) 0.052(5) Uani 1 1 d D . . . .
H6A H 0.514246 0.626330 0.687078 0.062 Uiso 1 1 calc R U . . .
H6C H 0.518305 0.697287 0.632611 0.062 Uiso 1 1 calc R U . . .
C28 C 0.8352(3) 0.2735(6) 0.6456(5) 0.085(6) Uani 1 1 d D U . . .
H28A H 0.832805 0.274462 0.691835 0.102 Uiso 1 1 calc R U . . .
H28B H 0.879440 0.231356 0.632721 0.102 Uiso 1 1 calc R U . . .
C16 C 0.9284(4) 0.4898(2) 0.6381(4) 0.085(5) Uani 1 1 d D U . . .
H16 H 0.983495 0.515251 0.653642 0.101 Uiso 1 1 calc R U . . .
C17 C 0.9234(3) 0.3962(2) 0.6610(4) 0.071(5) Uani 1 1 d D U . . .
H17 H 0.905370 0.394635 0.705779 0.085 Uiso 1 1 calc R U . . .
C5 C 0.6408(3) 0.6528(14) 0.6585(8) 0.076(7) Uani 1 1 d D . . . .
H5A H 0.652425 0.701894 0.686651 0.091 Uiso 1 1 calc R U . . .
H5C H 0.665032 0.600062 0.677473 0.091 Uiso 1 1 calc R U . . .
C11 C 0.3502(3) 0.5166(5) 0.4421(7) 0.054(4) Uani 1 1 d D . . . .
H11A H 0.326150 0.530522 0.483150 0.081 Uiso 1 1 calc R U . . .
H11B H 0.307618 0.484606 0.417651 0.081 Uiso 1 1 calc R U . . .
H11C H 0.365127 0.569832 0.420156 0.081 Uiso 1 1 calc R U . . .
C2 C 0.7538(3) 0.7566(12) 0.4290(3) 0.061(5) Uani 1 1 d D U . . .
H2A H 0.796290 0.715582 0.411790 0.074 Uiso 1 1 calc R U . . .
H2B H 0.781947 0.813309 0.433745 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7271(6) 0.7339(14) 0.6003(2) 0.078(6) Uani 1 1 d D U . . .
H4A H 0.770723 0.727335 0.633653 0.093 Uiso 1 1 calc R U . . .
H4B H 0.693184 0.786479 0.608587 0.093 Uiso 1 1 calc R U . . .
C18 C 1.0103(3) 0.3500(6) 0.6529(9) 0.080(7) Uani 1 1 d D U . . .
H18A H 0.999207 0.288467 0.658361 0.120 Uiso 1 1 d R U . . .
H18B H 1.050917 0.369527 0.684921 0.120 Uiso 1 1 d R U . . .
H18C H 1.034857 0.360137 0.611421 0.120 Uiso 1 1 d R U . . .
C27 C 0.7469(3) 0.2478(9) 0.6189(4) 0.082(6) Uani 1 1 d D U . . .
H27A H 0.731414 0.188472 0.631317 0.099 Uiso 1 1 calc R U . . .
H27B H 0.701322 0.287585 0.633183 0.099 Uiso 1 1 calc R U . . .
C26 C 0.6784(6) 0.2263(12) 0.5249(2) 0.089(6) Uani 1 1 d D U . . .
H26A H 0.633185 0.270739 0.529406 0.106 Uiso 1 1 calc R U . . .
H26B H 0.658034 0.171757 0.543529 0.106 Uiso 1 1 calc R U . . .
C25 C 0.7055(9) 0.2146(8) 0.4563(2) 0.096(6) Uani 1 1 d D U . . .
H25A H 0.750069 0.169264 0.453510 0.116 Uiso 1 1 calc R U . . .
H25B H 0.655279 0.195923 0.431335 0.116 Uiso 1 1 calc R U . . .
C19 C 0.9993(13) 0.5447(16) 0.5487(2) 0.084(5) Uani 0.52(3) 1 d D U P B 1
H19A H 1.056338 0.520422 0.559376 0.101 Uiso 0.52(3) 1 calc R U P B 1
H19B H 0.994113 0.602068 0.568214 0.101 Uiso 0.52(3) 1 calc R U P B 1
C15 C 0.8537(4) 0.5471(5) 0.6606(6) 0.120(9) Uani 1 1 d D U . . .
H15A H 0.830565 0.579554 0.625215 0.180 Uiso 1 1 calc R U . . .
H15B H 0.874827 0.587062 0.692467 0.180 Uiso 1 1 calc R U . . .
H15C H 0.808333 0.510942 0.678486 0.180 Uiso 1 1 calc R U . . .
C1 C 0.6754(3) 0.7637(11) 0.3854(3) 0.058(5) Uani 1 1 d D U . . .
H1A H 0.635162 0.808392 0.400502 0.069 Uiso 1 1 calc R U . . .
H1B H 0.693863 0.778737 0.342477 0.069 Uiso 1 1 calc R U . . .
C3 C 0.7708(6) 0.7393(17) 0.5359(2) 0.098(8) Uani 1 1 d D U . . .
H3A H 0.796579 0.797108 0.531218 0.118 Uiso 1 1 calc R U . . .
H3B H 0.818239 0.696881 0.534490 0.118 Uiso 1 1 calc R U . . .
C20 C 0.9892(18) 0.5516(8) 0.4773(2) 0.084(5) Uani 0.52(3) 1 d D U P B 1
H20A H 0.941792 0.591713 0.467110 0.101 Uiso 0.52(3) 1 calc R U P B 1
H20B H 1.042864 0.574244 0.458644 0.101 Uiso 0.52(3) 1 calc R U P B 1
C24 C 0.7458(3) 0.296(2) 0.3634(5) 0.089(6) Uani 0.51(3) 1 d D U P C 1
H24A H 0.722820 0.351090 0.346813 0.106 Uiso 0.51(3) 1 calc R U P C 1
H24B H 0.713212 0.248157 0.344581 0.106 Uiso 0.51(3) 1 calc R U P C 1
C23 C 0.8425(3) 0.2879(12) 0.3490(9) 0.089(6) Uani 0.51(3) 1 d D U P C 1
H23A H 0.866813 0.234296 0.366509 0.106 Uiso 0.51(3) 1 calc R U P C 1
H23B H 0.853837 0.289991 0.303519 0.106 Uiso 0.51(3) 1 calc R U P C 1
C21 C 0.9837(13) 0.4710(3) 0.3848(5) 0.083(6) Uani 0.56(3) 1 d D U P B 1
H21A H 1.043361 0.488238 0.374409 0.100 Uiso 0.56(3) 1 calc R U P B 1
H21B H 0.942891 0.511134 0.364627 0.100 Uiso 0.56(3) 1 calc R U P B 1
C22 C 0.9658(7) 0.3773(3) 0.3659(7) 0.083(6) Uani 0.56(3) 1 d D U P B 1
H22A H 0.976576 0.368670 0.320787 0.100 Uiso 0.56(3) 1 calc R U P B 1
H22B H 1.002802 0.337291 0.389861 0.100 Uiso 0.56(3) 1 calc R U P B 1
C24A C 0.7994(7) 0.3487(4) 0.3414(6) 0.089(6) Uani 0.49(3) 1 d D U P C 2
H24C H 0.816073 0.340019 0.297219 0.106 Uiso 0.49(3) 1 calc R U P C 2
H24D H 0.759457 0.398128 0.343935 0.106 Uiso 0.49(3) 1 calc R U P C 2
C23A C 0.7572(7) 0.2670(4) 0.3681(5) 0.089(6) Uani 0.49(3) 1 d D U P C 2
H23C H 0.703902 0.251981 0.345328 0.106 Uiso 0.49(3) 1 calc R U P C 2
H23D H 0.797217 0.217537 0.367255 0.106 Uiso 0.49(3) 1 calc R U P C 2
C19A C 0.9771(6) 0.5595(6) 0.5389(3) 0.084(5) Uani 0.48(3) 1 d D U P B 2
H19C H 1.015277 0.590089 0.568506 0.101 Uiso 0.48(3) 1 calc R U P B 2
H19D H 0.935890 0.601106 0.520800 0.101 Uiso 0.48(3) 1 calc R U P B 2
C20A C 1.0299(6) 0.5152(7) 0.4873(3) 0.084(5) Uani 0.48(3) 1 d D U P B 2
H20C H 1.059063 0.558388 0.460800 0.101 Uiso 0.48(3) 1 calc R U P B 2
H20D H 1.073922 0.476898 0.505752 0.101 Uiso 0.48(3) 1 calc R U P B 2
Br5A Br 0.4903(10) 0.7312(8) 0.5030(10) 0.061(3) Uani 0.520(8) 1 d . . P A 1
Br6A Br 0.6859(3) 0.4522(3) 0.5625(3) 0.0321(17) Uani 0.315(9) 1 d . . P A 1
Br7A Br 0.7672(10) 0.5311(12) 0.4313(9) 0.058(3) Uani 0.340(9) 1 d . . P A 1
Br8A Br 0.9617(7) 0.2566(4) 0.4953(7) 0.0429(14) Uani 0.433(7) 1 d . . P A 1
C22A C 0.9290(4) 0.4221(15) 0.3469(3) 0.083(6) Uani 0.44(3) 1 d D U P B 2
H22C H 0.898137 0.476143 0.337428 0.100 Uiso 0.44(3) 1 calc R U P B 2
H22D H 0.950536 0.396456 0.307576 0.100 Uiso 0.44(3) 1 calc R U P B 2
C21A C 1.0024(4) 0.4367(17) 0.3941(3) 0.083(6) Uani 0.44(3) 1 d D U P B 2
H21C H 1.033558 0.382056 0.400870 0.100 Uiso 0.44(3) 1 calc R U P B 2
H21D H 1.043619 0.478932 0.376696 0.100 Uiso 0.44(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O8B 2.70(5) . ?
La1 O7B 2.92(5) . ?
La1 O6B 2.942(16) . ?
La1 O12 2.639(9) . ?
La1 O9 2.674(10) . ?
La1 O11 2.599(9) . ?
La1 O7 2.641(10) . ?
La1 O8 2.599(11) . ?
La1 O10 2.623(11) . ?
La1 Br6A 2.902(5) . ?
La1 Br7A 2.925(15) . ?
La1 Br8A 2.783(9) . ?
La2 O5B 2.76(7) . ?
La2 O7B 2.92(5) . ?
La2 O6B 2.996(16) . ?
La2 O4 2.634(9) . ?
La2 O1 2.683(10) . ?
La2 O2 2.594(9) . ?
La2 O3 2.598(8) . ?
La2 O5 2.663(11) . ?
La2 O6 2.623(9) . ?
La2 Br5A 2.811(12) . ?
La2 Br6A 2.922(5) . ?
La2 Br7A 2.964(16) . ?
Br4 Mn1 2.476(3) . ?
Br1 Mn1 2.476(3) . ?
Br3 Mn1 2.509(3) . ?
Br2 Mn1 2.503(3) . ?
O8B H8B 0.8400 . ?
O5B H5B 0.8401 . ?
O7B H7B 0.8402 . ?
O6B H6B 0.8399 . ?
O4 C7 1.437(17) . ?
O4 C6 1.389(16) . ?
O1 C14 1.434(15) . ?
O1 C1 1.451(18) . ?
O2 C13 1.445(15) . ?
O2 C10 1.446(11) . ?
O3 C8 1.421(13) . ?
O3 C9 1.463(11) . ?
O5 C5 1.43(2) . ?
O5 C4 1.29(2) . ?
O12 C28 1.4497(14) . ?
O12 C17 1.4498(14) . ?
O9 C23 1.4500(14) . ?
O9 C22 1.4500(14) . ?
O9 C24A 1.472(14) . ?
O9 C22A 1.428(17) . ?
O11 C16 1.4499(14) . ?
O11 C19 1.4500(14) . ?
O11 C19A 1.479(13) . ?
O7 C27 1.4497(14) . ?
O7 C26 1.4497(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.54000(15) . ?
C7 H7A 0.9900 . ?
C7 H7C 0.9900 . ?
C7 C8 1.54000(15) . ?
C8 H8A 0.9900 . ?
C8 H8C 0.9900 . ?
O8 C25 1.4499(14) . ?
O8 C24 1.4500(14) . ?
O8 C23A 1.437(14) . ?
O10 C20 1.4499(14) . ?
O10 C21 1.4498(14) . ?
O10 C20A 1.408(14) . ?
O10 C21A 1.415(13) . ?
O6 C2 1.482(15) . ?
O6 C3 1.259(14) . ?
C9 H9 1.0000 . ?
C9 C10 1.54000(15) . ?
C9 C11 1.54000(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.54000(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C10 H10 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6C 0.9900 . ?
C6 C5 1.5400(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.54000(15) . ?
C16 H16 1.0000 . ?
C16 C17 1.54000(15) . ?
C16 C15 1.54000(14) . ?
C17 H17 1.0000 . ?
C17 C18 1.54000(15) . ?
C5 H5A 0.9900 . ?
C5 H5C 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.54000(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.54000(18) . ?
C18 H18A 0.9798 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.54000(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.54000(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.54000(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.54000(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C23A 1.54000(14) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.54000(15) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C21A 1.54000(17) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?

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
O8B La1 O7B 140.8(16) . . ?
O8B La1 O6B 147.2(8) . . ?
O7B La1 O6B 69.3(11) . . ?
O12 La1 O8B 83.2(14) . . ?
O12 La1 O7B 132.1(10) . . ?
O12 La1 O6B 76.7(4) . . ?
O12 La1 O9 154.5(3) . . ?
O12 La1 O7 61.1(2) . . ?
O12 La1 Br6A 72.8(2) . . ?
O12 La1 Br7A 132.3(4) . . ?
O12 La1 Br8A 81.4(4) . . ?
O9 La1 O8B 71.4(14) . . ?
O9 La1 O7B 72.2(10) . . ?
O9 La1 O6B 125.8(4) . . ?
O9 La1 Br6A 131.3(2) . . ?
O9 La1 Br7A 71.9(5) . . ?
O9 La1 Br8A 73.1(4) . . ?
O11 La1 O8B 93.6(12) . . ?
O11 La1 O7B 92.8(9) . . ?
O11 La1 O6B 97.8(5) . . ?
O11 La1 O12 59.1(3) . . ?
O11 La1 O9 121.0(3) . . ?
O11 La1 O7 120.2(3) . . ?
O11 La1 O8 175.8(4) . . ?
O11 La1 O10 60.6(3) . . ?
O11 La1 Br6A 88.9(3) . . ?
O11 La1 Br7A 91.9(5) . . ?
O11 La1 Br8A 95.3(4) . . ?
O7 La1 O8B 80.3(7) . . ?
O7 La1 O7B 127.9(10) . . ?
O7 La1 O6B 67.3(4) . . ?
O7 La1 O9 113.0(3) . . ?
O7 La1 Br6A 72.9(2) . . ?
O7 La1 Br7A 129.2(4) . . ?
O7 La1 Br8A 76.8(3) . . ?
O8 La1 O8B 90.4(12) . . ?
O8 La1 O7B 83.3(10) . . ?
O8 La1 O6B 79.3(4) . . ?
O8 La1 O12 122.6(3) . . ?
O8 La1 O9 59.4(3) . . ?
O8 La1 O7 61.6(3) . . ?
O8 La1 O10 119.7(3) . . ?
O8 La1 Br6A 88.1(3) . . ?
O8 La1 Br7A 84.3(5) . . ?
O8 La1 Br8A 88.8(4) . . ?
O10 La1 O8B 74.7(7) . . ?
O10 La1 O7B 75.1(10) . . ?
O10 La1 O6B 137.3(4) . . ?
O10 La1 O12 113.2(3) . . ?
O10 La1 O9 60.5(3) . . ?
O10 La1 O7 155.0(3) . . ?
O10 La1 Br6A 130.8(3) . . ?
O10 La1 Br7A 73.8(4) . . ?
O10 La1 Br8A 78.2(3) . . ?
Br6A La1 Br7A 69.4(4) . . ?
Br8A La1 Br6A 147.0(2) . . ?
Br8A La1 Br7A 142.8(4) . . ?
O5B La2 O7B 146(2) . . ?
O5B La2 O6B 145(2) . . ?
O7B La2 O6B 68.5(10) . . ?
O4 La2 O5B 75(2) . . ?
O4 La2 O7B 137.8(10) . . ?
O4 La2 O6B 71.4(4) . . ?
O4 La2 O1 151.5(3) . . ?
O4 La2 O5 59.9(3) . . ?
O4 La2 Br5A 73.7(5) . . ?
O4 La2 Br6A 70.3(2) . . ?
O4 La2 Br7A 138.2(4) . . ?
O1 La2 O5B 76(2) . . ?
O1 La2 O7B 70.4(10) . . ?
O1 La2 O6B 136.6(4) . . ?
O1 La2 Br5A 77.8(5) . . ?
O1 La2 Br6A 138.2(2) . . ?
O1 La2 Br7A 70.0(4) . . ?
O2 La2 O5B 83(2) . . ?
O2 La2 O7B 85.0(9) . . ?
O2 La2 O6B 103.4(4) . . ?
O2 La2 O4 116.9(3) . . ?
O2 La2 O1 59.5(3) . . ?
O2 La2 O3 59.0(3) . . ?
O2 La2 O5 170.7(3) . . ?
O2 La2 O6 120.7(4) . . ?
O2 La2 Br5A 86.0(5) . . ?
O2 La2 Br6A 111.8(2) . . ?
O2 La2 Br7A 85.6(4) . . ?
O3 La2 O5B 86(2) . . ?
O3 La2 O7B 114.0(10) . . ?
O3 La2 O6B 69.3(4) . . ?
O3 La2 O4 61.0(3) . . ?
O3 La2 O1 117.4(3) . . ?
O3 La2 O5 120.2(4) . . ?
O3 La2 O6 170.7(3) . . ?
O3 La2 Br5A 87.7(4) . . ?
O3 La2 Br6A 76.7(2) . . ?
O3 La2 Br7A 115.1(4) . . ?
O5 La2 O5B 88(2) . . ?
O5 La2 O7B 103.1(9) . . ?
O5 La2 O6B 84.1(5) . . ?
O5 La2 O1 118.5(4) . . ?
O5 La2 Br5A 84.8(5) . . ?
O5 La2 Br6A 75.9(3) . . ?
O5 La2 Br7A 102.3(4) . . ?
O6 La2 O5B 84(2) . . ?
O6 La2 O7B 74.7(10) . . ?
O6 La2 O6B 118.6(4) . . ?
O6 La2 O4 115.2(4) . . ?
O6 La2 O1 61.2(4) . . ?
O6 La2 O5 58.4(4) . . ?
O6 La2 Br5A 83.0(4) . . ?
O6 La2 Br6A 110.7(3) . . ?
O6 La2 Br7A 73.6(5) . . ?
Br5A La2 Br6A 144.0(4) . . ?
Br5A La2 Br7A 146.5(5) . . ?
Br6A La2 Br7A 68.6(3) . . ?
Br4 Mn1 Br3 111.16(11) . . ?
Br4 Mn1 Br2 108.82(11) . . ?
Br1 Mn1 Br4 106.91(10) . . ?
Br1 Mn1 Br3 108.85(11) . . ?
Br1 Mn1 Br2 110.68(11) . . ?
Br2 Mn1 Br3 110.37(12) . . ?
La1 O8B H8B 101.9 . . ?
La2 O5B H5B 110.1 . . ?
La1 O7B La2 111.5(17) . . ?
La1 O7B H7B 109.5 . . ?
La2 O7B H7B 105.8 . . ?
La1 O6B La2 108.7(5) . . ?
La1 O6B H6B 128.4 . . ?
La2 O6B H6B 109.3 . . ?
C7 O4 La2 118.8(6) . . ?
C6 O4 La2 117.7(8) . . ?
C6 O4 C7 111.9(7) . . ?
C14 O1 La2 116.4(7) . . ?
C14 O1 C1 109.4(7) . . ?
C1 O1 La2 119.8(7) . . ?
C13 O2 La2 125.1(6) . . ?
C13 O2 C10 109.2(7) . . ?
C10 O2 La2 122.4(5) . . ?
C8 O3 La2 120.2(7) . . ?
C8 O3 C9 113.9(7) . . ?
C9 O3 La2 125.4(6) . . ?
C5 O5 La2 121.9(8) . . ?
C4 O5 La2 125.6(8) . . ?
C4 O5 C5 109.9(10) . . ?
C28 O12 La1 117.9(6) . . ?
C28 O12 C17 109.8(6) . . ?
C17 O12 La1 124.6(6) . . ?
C23 O9 La1 119.0(9) . . ?
C22 O9 La1 113.3(8) . . ?
C22 O9 C23 111.4(7) . . ?
C24A O9 La1 113.6(7) . . ?
C22A O9 La1 121.7(8) . . ?
C22A O9 C24A 106.2(8) . . ?
C16 O11 La1 124.1(6) . . ?
C16 O11 C19A 117.4(7) . . ?
C19 O11 La1 126.0(6) . . ?
C19 O11 C16 109.6(6) . . ?
C19A O11 La1 117.5(5) . . ?
C27 O7 La1 121.3(7) . . ?
C26 O7 La1 118.4(8) . . ?
C26 O7 C27 105.1(6) . . ?
O1 C14 H14A 110.8 . . ?
O1 C14 H14B 110.8 . . ?
O1 C14 C13 104.9(8) . . ?
H14A C14 H14B 108.8 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
O4 C7 H7A 111.0 . . ?
O4 C7 H7C 111.0 . . ?
O4 C7 C8 103.8(9) . . ?
H7A C7 H7C 109.0 . . ?
C8 C7 H7A 111.0 . . ?
C8 C7 H7C 111.0 . . ?
O3 C8 C7 107.3(6) . . ?
O3 C8 H8A 110.3 . . ?
O3 C8 H8C 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8C 110.3 . . ?
H8A C8 H8C 108.5 . . ?
C25 O8 La1 118.1(7) . . ?
C25 O8 C24 114.7(16) . . ?
C24 O8 La1 121.6(12) . . ?
C23A O8 La1 126.1(7) . . ?
C23A O8 C25 99.8(6) . . ?
C20 O10 La1 115.9(11) . . ?
C20 O10 C21 107.9(7) . . ?
C21 O10 La1 122.0(10) . . ?
C20A O10 La1 123.0(6) . . ?
C20A O10 C21A 114.9(9) . . ?
C21A O10 La1 117.7(10) . . ?
C2 O6 La2 120.1(8) . . ?
C3 O6 La2 119.3(12) . . ?
C3 O6 C2 115.3(9) . . ?
O3 C9 H9 109.0 . . ?
O3 C9 C10 107.1(5) . . ?
O3 C9 C11 112.2(7) . . ?
C10 C9 H9 109.0 . . ?
C11 C9 H9 109.0 . . ?
C11 C9 C10 110.4(6) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
O2 C13 C14 105.4(9) . . ?
O2 C13 H13A 110.7 . . ?
O2 C13 H13B 110.7 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
O2 C10 C9 103.6(5) . . ?
O2 C10 C12 109.1(5) . . ?
O2 C10 H10 110.4 . . ?
C9 C10 H10 110.4 . . ?
C12 C10 C9 112.7(6) . . ?
C12 C10 H10 110.4 . . ?
O4 C6 H6A 110.3 . . ?
O4 C6 H6C 110.3 . . ?
O4 C6 C5 107.0(10) . . ?
H6A C6 H6C 108.6 . . ?
C5 C6 H6A 110.3 . . ?
C5 C6 H6C 110.3 . . ?
O12 C28 H28A 110.0 . . ?
O12 C28 H28B 110.0 . . ?
O12 C28 C27 108.5(8) . . ?
H28A C28 H28B 108.4 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
O11 C16 H16 108.2 . . ?
O11 C16 C17 107.8(7) . . ?
O11 C16 C15 110.1(8) . . ?
C17 C16 H16 108.2 . . ?
C17 C16 C15 114.2(5) . . ?
C15 C16 H16 108.2 . . ?
O12 C17 C16 103.9(6) . . ?
O12 C17 H17 110.0 . . ?
O12 C17 C18 111.6(7) . . ?
C16 C17 H17 110.0 . . ?
C16 C17 C18 111.2(6) . . ?
C18 C17 H17 110.0 . . ?
O5 C5 C6 105.9(11) . . ?
O5 C5 H5A 110.5 . . ?
O5 C5 H5C 110.5 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5C 110.5 . . ?
H5A C5 H5C 108.7 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C2 H2A 110.3 . . ?
O6 C2 H2B 110.3 . . ?
O6 C2 C1 107.0(7) . . ?
H2A C2 H2B 108.6 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
O5 C4 H4A 110.5 . . ?
O5 C4 H4B 110.5 . . ?
O5 C4 C3 106.2(13) . . ?
H4A C4 H4B 108.7 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
C17 C18 H18A 106.7 . . ?
C17 C18 H18B 110.0 . . ?
C17 C18 H18C 111.6 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C27 C28 103.4(7) . . ?
O7 C27 H27A 111.1 . . ?
O7 C27 H27B 111.1 . . ?
C28 C27 H27A 111.1 . . ?
C28 C27 H27B 111.1 . . ?
H27A C27 H27B 109.0 . . ?
O7 C26 H26A 111.7 . . ?
O7 C26 H26B 111.7 . . ?
O7 C26 C25 100.3(7) . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26A 111.7 . . ?
C25 C26 H26B 111.7 . . ?
O8 C25 C26 110.8(10) . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
O11 C19 H19A 110.4 . . ?
O11 C19 H19B 110.4 . . ?
O11 C19 C20 106.7(10) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C1 C2 105.8(11) . . ?
O1 C1 H1A 110.6 . . ?
O1 C1 H1B 110.6 . . ?
C2 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
O6 C3 C4 114.7(9) . . ?
O6 C3 H3A 108.6 . . ?
O6 C3 H3B 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
O10 C20 C19 109.3(11) . . ?
O10 C20 H20A 109.8 . . ?
O10 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
O8 C24 H24A 110.7 . . ?
O8 C24 H24B 110.7 . . ?
O8 C24 C23 105.4(10) . . ?
H24A C24 H24B 108.8 . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
O9 C23 C24 100.7(12) . . ?
O9 C23 H23A 111.6 . . ?
O9 C23 H23B 111.6 . . ?
C24 C23 H23A 111.6 . . ?
C24 C23 H23B 111.6 . . ?
H23A C23 H23B 109.4 . . ?
O10 C21 H21A 111.5 . . ?
O10 C21 H21B 111.5 . . ?
O10 C21 C22 101.3(9) . . ?
H21A C21 H21B 109.3 . . ?
C22 C21 H21A 111.5 . . ?
C22 C21 H21B 111.5 . . ?
O9 C22 C21 105.1(11) . . ?
O9 C22 H22A 110.7 . . ?
O9 C22 H22B 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
O9 C24A H24C 110.7 . . ?
O9 C24A H24D 110.7 . . ?
O9 C24A C23A 105.0(9) . . ?
H24C C24A H24D 108.8 . . ?
C23A C24A H24C 110.7 . . ?
C23A C24A H24D 110.7 . . ?
O8 C23A C24A 100.9(8) . . ?
O8 C23A H23C 111.6 . . ?
O8 C23A H23D 111.6 . . ?
C24A C23A H23C 111.6 . . ?
C24A C23A H23D 111.6 . . ?
H23C C23A H23D 109.4 . . ?
O11 C19A H19C 110.9 . . ?
O11 C19A H19D 110.9 . . ?
O11 C19A C20A 104.4(8) . . ?
H19C C19A H19D 108.9 . . ?
C20A C19A H19C 110.9 . . ?
C20A C19A H19D 110.9 . . ?
O10 C20A C19A 106.0(8) . . ?
O10 C20A H20C 110.5 . . ?
O10 C20A H20D 110.5 . . ?
C19A C20A H20C 110.5 . . ?
C19A C20A H20D 110.5 . . ?
H20C C20A H20D 108.7 . . ?
La1 Br6A La2 111.94(18) . . ?
La1 Br7A La2 110.1(6) . . ?
O9 C22A H22C 111.5 . . ?
O9 C22A H22D 111.5 . . ?
O9 C22A C21A 101.1(11) . . ?
H22C C22A H22D 109.4 . . ?
C21A C22A H22C 111.5 . . ?
C21A C22A H22D 111.5 . . ?
O10 C21A C22A 111.3(8) . . ?
O10 C21A H21C 109.4 . . ?
O10 C21A H21D 109.4 . . ?
C22A C21A H21C 109.4 . . ?
C22A C21A H21D 109.4 . . ?
H21C C21A H21D 108.0 . . ?

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
La1 O12 C28 C27 -47.8(9) . . . . ?
La1 O12 C17 C16 41.1(8) . . . . ?
La1 O12 C17 C18 -78.9(9) . . . . ?
La1 O9 C23 C24 54.1(17) . . . . ?
La1 O9 C22 C21 -59.7(11) . . . . ?
La1 O9 C24A C23A -60.0(9) . . . . ?
La1 O9 C22A C21A 44.3(15) . . . . ?
La1 O11 C16 C17 40.9(9) . . . . ?
La1 O11 C16 C15 -84.3(8) . . . . ?
La1 O11 C19 C20 16(3) . . . . ?
La1 O11 C19A C20A -54.1(9) . . . . ?
La1 O7 C27 C28 -44.8(11) . . . . ?
La1 O7 C26 C25 53.8(13) . . . . ?
La1 O8 C25 C26 40.9(12) . . . . ?
La1 O8 C24 C23 47(3) . . . . ?
La1 O8 C23A C24A -40.2(11) . . . . ?
La1 O10 C20 C19 54(2) . . . . ?
La1 O10 C21 C22 -44.5(14) . . . . ?
La1 O10 C20A C19A -37.3(11) . . . . ?
La1 O10 C21A C22A 48(2) . . . . ?
La2 O4 C7 C8 49.1(8) . . . . ?
La2 O4 C6 C5 -55.9(15) . . . . ?
La2 O1 C14 C13 -56.1(11) . . . . ?
La2 O1 C1 C2 44.7(9) . . . . ?
La2 O2 C13 C14 -34.0(12) . . . . ?
La2 O2 C10 C9 52.5(7) . . . . ?
La2 O2 C10 C12 -67.7(9) . . . . ?
La2 O3 C8 C7 44.5(12) . . . . ?
La2 O3 C9 C10 28.1(8) . . . . ?
La2 O3 C9 C11 -93.1(7) . . . . ?
La2 O5 C5 C6 -32.5(18) . . . . ?
La2 O5 C4 C3 -24.0(17) . . . . ?
La2 O6 C2 C1 45.4(15) . . . . ?
La2 O6 C3 C4 -44(3) . . . . ?
O4 C7 C8 O3 -57.4(11) . . . . ?
O4 C6 C5 O5 54.3(19) . . . . ?
O1 C14 C13 O2 54.5(12) . . . . ?
O3 C9 C10 O2 -46.0(7) . . . . ?
O3 C9 C10 C12 71.9(8) . . . . ?
O5 C4 C3 O6 43(3) . . . . ?
O12 C28 C27 O7 56.6(11) . . . . ?
O9 C24A C23A O8 60.3(10) . . . . ?
O9 C22A C21A O10 -57(2) . . . . ?
O11 C16 C17 O12 -47.0(8) . . . . ?
O11 C16 C17 C18 73.3(10) . . . . ?
O11 C19 C20 O10 -43(3) . . . . ?
O11 C19A C20A O10 55.0(9) . . . . ?
O7 C26 C25 O8 -58.6(13) . . . . ?
C14 O1 C1 C2 -177.2(9) . . . . ?
C7 O4 C6 C5 161.3(12) . . . . ?
C8 O3 C9 C10 -159.8(7) . . . . ?
C8 O3 C9 C11 78.9(9) . . . . ?
O8 C24 C23 O9 -60(3) . . . . ?
O10 C21 C22 O9 64.5(14) . . . . ?
O6 C2 C1 O1 -54.8(14) . . . . ?
C9 O3 C8 C7 -127.9(10) . . . . ?
C13 O2 C10 C9 -146.8(7) . . . . ?
C13 O2 C10 C12 92.9(10) . . . . ?
C10 O2 C13 C14 166.0(8) . . . . ?
C6 O4 C7 C8 -168.6(10) . . . . ?
C28 O12 C17 C16 -170.4(7) . . . . ?
C28 O12 C17 C18 69.7(11) . . . . ?
C16 O11 C19 C20 -171.0(15) . . . . ?
C16 O11 C19A C20A 136.7(9) . . . . ?
C17 O12 C28 C27 161.3(7) . . . . ?
C5 O5 C4 C3 174.3(12) . . . . ?
C11 C9 C10 O2 76.4(7) . . . . ?
C11 C9 C10 C12 -165.8(6) . . . . ?
C2 O6 C3 C4 161.8(17) . . . . ?
C4 O5 C5 C6 130.0(14) . . . . ?
C27 O7 C26 C25 -167.1(11) . . . . ?
C26 O7 C27 C28 177.5(11) . . . . ?
C25 O8 C24 C23 -106(2) . . . . ?
C25 O8 C23A C24A -176.0(9) . . . . ?
C19 O11 C16 C17 -132.7(14) . . . . ?
C19 O11 C16 C15 102.2(15) . . . . ?
C15 C16 C17 O12 75.7(9) . . . . ?
C15 C16 C17 C18 -164.0(9) . . . . ?
C1 O1 C14 C13 164.2(10) . . . . ?
C3 O6 C2 C1 -160.6(17) . . . . ?
C20 O10 C21 C22 177.4(15) . . . . ?
C24 O8 C25 C26 -164.9(10) . . . . ?
C23 O9 C22 C21 162.9(13) . . . . ?
C21 O10 C20 C19 -165.1(17) . . . . ?
C22 O9 C23 C24 -171.3(14) . . . . ?
C24A O9 C22A C21A 176.3(12) . . . . ?
C23A O8 C25 C26 -178.7(9) . . . . ?
C19A O11 C16 C17 -150.7(8) . . . . ?
C19A O11 C16 C15 84.2(10) . . . . ?
C20A O10 C21A C22A -154.7(15) . . . . ?
C22A O9 C24A C23A 163.7(10) . . . . ?
C21A O10 C20A C19A 166.8(13) . . . . ?

# start Validation Reply Form
_vrf_PLAT420_1_sq                
;
PROBLEM: D-H Bond Without Acceptor  O6B      --H6B      .     Please Check 
RESPONSE: H6B, H7B and H8B are calculated in position pointing to
the pore where guest molecules are squeezed.
;
# end Validation Reply Form

_platon_squeeze_void_probe_radius 1.20
_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 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.832
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.88(3)
2 0.12(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2380144'
loop_
_audit_author_name
_audit_author_address
'Huanyu Liu'
;Peking University
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'	C28 H57.87 Br1.48 Ce2 O13.87, Br4 Mn, 0.655(H O)'
_chemical_formula_sum            'C28 H58.52 Br5.48 Ce2 Mn O14.52'
_chemical_formula_weight         1400.36
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.3088(4)
_cell_length_b                   15.3451(3)
_cell_length_c                   21.3976(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5026.62(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15673
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.9390
_cell_measurement_theta_min      1.6290
_shelx_estimated_absorpt_T_max   0.446
_shelx_estimated_absorpt_T_min   0.296
_exptl_absorpt_coefficient_mu    6.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2701
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.836
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_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 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  28.00   0.50    0.42    --  -18.79 -99.00 150.00   96
  2  ω      2.00  46.00   0.50    0.42    --   17.38-107.00  81.00   88
  3  ω     -4.00  22.00   0.50    0.42    --  -18.79 -99.00  60.00   52
  4  ω    -19.00  29.00   0.50    0.42    --  -18.79 -99.00-150.00   96
  5  ω    -20.00   5.00   0.50    0.42    --  -18.79 -99.00-180.00   50
  6  ω     -3.00  82.00   0.50    0.42    --   17.38  54.00 -51.00  170
  7  ω     50.00  88.00   0.50    0.42    --   17.38 178.00  60.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0291037000
_diffrn_orient_matrix_UB_12      -0.0316786000
_diffrn_orient_matrix_UB_13      -0.0121799000
_diffrn_orient_matrix_UB_21      -0.0343971000
_diffrn_orient_matrix_UB_22      -0.0179089000
_diffrn_orient_matrix_UB_23      -0.0181140000
_diffrn_orient_matrix_UB_31      0.0107900000
_diffrn_orient_matrix_UB_32      0.0285037000
_diffrn_orient_matrix_UB_33      -0.0249470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.816
_reflns_number_gt                10994
_reflns_number_total             13383
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.223
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         13383
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+38.4266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(3)
 0.16(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 Br1-Mn1
 2.5 with sigma of 0.02
 C18-C17 = C20-C19 = C24-C21 = C22-C21 = C23-C22 = C26-C25 = C28-C27 = C16-C15
 = C4-C3 = C6-C5 = C8-C7 = C9-C11 = C9-C10 = C12-C10 = C14-C13 = C2-C1
 1.54 with sigma of 0.0001
 O7-C15
 1.45 with sigma of 0.001
 H15B-H16_$1
 2.1 with sigma of 0.001
 H17A-H16B
 2.2 with sigma of 0.0001
 Ce1-O14 \\sim Ce2-O14 \\sim Ce2-Br6 \\sim Ce1-Br6
 with sigma of 0.02
 Ce1-O16 \\sim Ce1-Br8
 with sigma of 0.02
 Ce1-O15 \\sim Ce1-Br5 \\sim Ce2-O15 \\sim Ce2-Br5
 with sigma of 0.02
 Ce2-O13 \\sim Ce2-Br7
 with sigma of 0.02
4. Rigid bond restraints
 C16, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O7, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C14, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) = Uanis(O15) = Uanis(O13) = Uanis(O16)
Uanis(O14) = Uanis(O15)
6. Rigid body (RIGU) restrains
 Br1A, Br1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(O14)=Sof(H14)=1-FVAR(1)
 Sof(Br6)=FVAR(1)
 Sof(O15)=Sof(H15)=1-FVAR(2)
 Sof(Br5)=FVAR(2)
 Sof(Br7)=1-FVAR(3)
 Sof(O13)=Sof(H13)=FVAR(3)
 Sof(O16)=Sof(H16)=1-FVAR(4)
 Sof(Br8)=FVAR(4)
 Sof(Br1)=1-FVAR(5)
 Sof(Br1A)=FVAR(5)
8.a Riding coordinates:
 O14(H14), O15(H15), C16(H16A,H16B), C15(H15A,H15B)
8.b Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C22(H22), C21(H21)
8.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C18(H18A,H18B), C3(H3A,H3B), C17(H17A,H17B),
 C19(H19A,H19B), C4(H4A,H4B), C20(H20A,H20B), C26(H26A,H26B), C25(H25A,H25B),
 C27(H27A,H27B), C28(H28A,H28B), C2(H2A,H2B), C13(H13A,H13B), C14(H14A,H14B),
 C6(H6A,H6B), C7(H7A,H7B), C1(H1A,H1B)
8.d Tetrahedral OH refined with riding coordinates:
 O16(H16), O13(H13)
8.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ce2 Ce 0.13659(5) 0.37910(4) 0.26124(3) 0.02195(16) Uani 1 1 d D . . . .
Ce1 Ce 0.37406(5) 0.57880(4) 0.25540(3) 0.02168(16) Uani 1 1 d D . . . .
Br2 Br 0.91187(11) 0.63714(12) 0.50558(8) 0.0452(4) Uani 1 1 d . . . . .
Br4 Br 0.65094(11) 0.67239(13) 0.50397(8) 0.0456(4) Uani 1 1 d . . . . .
Br3 Br 0.75728(13) 0.52040(13) 0.63870(9) 0.0506(5) Uani 1 1 d . . . . .
Mn1 Mn 0.76895(18) 0.56360(16) 0.52793(11) 0.0369(5) Uani 1 1 d D . . . .
Br7 Br 0.0094(8) 0.2490(7) 0.2627(8) 0.0325(17) Uani 0.428(10) 1 d D . P A 1
O14 O 0.206(3) 0.534(3) 0.198(3) 0.030(6) Uani 0.655(9) 1 d D U P A 2
H14 H 0.223210 0.520189 0.162451 0.044 Uiso 0.655(9) 1 d R U P A 2
O15 O 0.3058(13) 0.4241(14) 0.3119(11) 0.030(6) Uani 0.637(10) 1 d D U P A 2
H15 H 0.326458 0.419028 0.348083 0.044 Uiso 0.637(10) 1 d R U P A 2
O16 O 0.4998(10) 0.7044(14) 0.2712(12) 0.030(6) Uani 0.660(10) 1 d D U P A 2
H16 H 0.541696 0.694512 0.246896 0.044 Uiso 0.660(10) 1 calc R U P A 2
O12 O 0.1537(9) 0.2959(6) 0.3712(5) 0.040(3) Uani 1 1 d . . . . .
O9 O 0.0552(7) 0.3964(6) 0.1531(4) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.4398(7) 0.5732(7) 0.3714(5) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.3780(7) 0.6348(6) 0.1389(4) 0.0263(19) Uani 1 1 d . . . . .
O8 O 0.2011(8) 0.3081(10) 0.1581(6) 0.053(3) Uani 1 1 d . . . . .
O11 O 0.0542(8) 0.4364(7) 0.3606(4) 0.034(2) Uani 1 1 d . . . . .
O3 O 0.2883(8) 0.6582(7) 0.3438(5) 0.036(2) Uani 1 1 d . . . . .
O10 O 0.0093(6) 0.4923(6) 0.2523(5) 0.032(2) Uani 1 1 d . . . . .
O4 O 0.2948(7) 0.7263(6) 0.2299(5) 0.030(2) Uani 1 1 d . . . . .
O1 O 0.5081(8) 0.4779(8) 0.2791(6) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.2636(6) 0.7460(10) 0.3358(2) 0.043(4) Uani 1 1 d D U . . .
H5A H 0.314995 0.784732 0.339877 0.052 Uiso 1 1 calc R U . . .
H5B H 0.219884 0.762983 0.367687 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3586(3) 0.7248(8) 0.1286(4) 0.035(3) Uani 1 1 d D . . . .
H8A H 0.349864 0.735913 0.083422 0.042 Uiso 1 1 calc R U . . .
H8B H 0.407483 0.761604 0.143420 0.042 Uiso 1 1 calc R U . . .
C18 C 0.0654(2) 0.3304(12) 0.1070(6) 0.041(4) Uani 1 1 d D . . . .
H18A H 0.034186 0.345959 0.068045 0.049 Uiso 1 1 calc R U . . .
H18B H 0.043346 0.273671 0.122314 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4172(2) 0.6388(11) 0.4122(8) 0.048(4) Uani 1 1 d D . . . .
H3A H 0.442171 0.695243 0.398645 0.057 Uiso 1 1 calc R U . . .
H3B H 0.437791 0.625660 0.454988 0.057 Uiso 1 1 calc R U . . .
C17 C 0.1648(2) 0.3271(4) 0.0961(3) 0.057(5) Uani 1 1 d D . . . .
H17A H 0.180222 0.280705 0.065919 0.068 Uiso 1 1 calc DR U . . .
H17B H 0.186713 0.383607 0.080208 0.068 Uiso 1 1 calc R U . . .
O6 O 0.4386(8) 0.4847(7) 0.1680(5) 0.038(3) Uani 1 1 d . . . . .
C9 C 0.4333(3) 0.6009(2) 0.0929(6) 0.034(3) Uani 1 1 d D . . . .
H9 H 0.409445 0.615545 0.050732 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4357(3) 0.5011(2) 0.1007(4) 0.034(3) Uani 1 1 d D . . . .
H10 H 0.489430 0.477131 0.080376 0.041 Uiso 1 1 calc R U . . .
C19 C -0.0320(9) 0.4279(3) 0.1557(3) 0.031(3) Uani 1 1 d D . . . .
H19A H -0.070446 0.385073 0.176665 0.038 Uiso 1 1 calc R U . . .
H19B H -0.054700 0.438548 0.112998 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3167(2) 0.6406(14) 0.4093(7) 0.046(4) Uani 1 1 d D . . . .
H4A H 0.292953 0.583935 0.423438 0.056 Uiso 1 1 calc R U . . .
H4B H 0.294063 0.686659 0.437386 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3542(4) 0.4555(6) 0.0742(5) 0.053(5) Uani 1 1 d D . . . .
H12A H 0.345177 0.400053 0.096046 0.079 Uiso 1 1 calc R U . . .
H12B H 0.362420 0.444385 0.029483 0.079 Uiso 1 1 calc R U . . .
H12C H 0.302970 0.492879 0.080228 0.079 Uiso 1 1 calc R U . . .
C22 C 0.0141(3) 0.5213(4) 0.3610(2) 0.030(3) Uani 1 1 d D . . . .
H22 H -0.022489 0.527168 0.399420 0.036 Uiso 1 1 calc R U . . .
C20 C -0.0288(10) 0.5136(3) 0.1931(3) 0.030(3) Uani 1 1 d D . . . .
H20A H 0.007168 0.557462 0.170985 0.036 Uiso 1 1 calc R U . . .
H20B H -0.088380 0.537427 0.198783 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0841(11) 0.3002(3) 0.4126(8) 0.067(7) Uani 1 1 d D . . . .
H26A H 0.100024 0.273569 0.453193 0.081 Uiso 1 1 calc R U . . .
H26B H 0.032677 0.269240 0.395534 0.081 Uiso 1 1 calc R U . . .
C25 C 0.0641(10) 0.3979(3) 0.4208(7) 0.050(5) Uani 1 1 d D . . . .
H25A H 0.009841 0.405473 0.445330 0.060 Uiso 1 1 calc R U . . .
H25B H 0.112493 0.426644 0.443599 0.060 Uiso 1 1 calc R U . . .
C27 C 0.1894(4) 0.2119(11) 0.3722(3) 0.055(5) Uani 1 1 d D U . . .
H27A H 0.147474 0.168664 0.355449 0.066 Uiso 1 1 calc R U . . .
H27B H 0.205964 0.194801 0.415224 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5277(3) 0.6350(7) 0.0979(10) 0.057(5) Uani 1 1 d D . . . .
H11A H 0.528285 0.698071 0.090778 0.085 Uiso 1 1 calc R U . . .
H11B H 0.564139 0.606191 0.066406 0.085 Uiso 1 1 calc R U . . .
H11C H 0.550737 0.622389 0.139664 0.085 Uiso 1 1 calc R U . . .
O7 O 0.2421(11) 0.2451(8) 0.2699(5) 0.069(4) Uani 1 1 d D U . . .
C23 C 0.0872(4) 0.5902(4) 0.3629(8) 0.042(4) Uani 1 1 d D . . . .
H23A H 0.108070 0.596878 0.405939 0.064 Uiso 1 1 calc R U . . .
H23B H 0.064434 0.646126 0.347873 0.064 Uiso 1 1 calc R U . . .
H23C H 0.135670 0.571580 0.336121 0.064 Uiso 1 1 calc R U . . .
C21 C -0.0456(3) 0.5264(5) 0.3032(2) 0.039(4) Uani 1 1 d D . . . .
H21 H -0.061811 0.588338 0.294533 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2704(4) 0.2193(13) 0.3299(3) 0.076(8) Uani 1 1 d D U . . .
H28A H 0.311523 0.262992 0.347152 0.092 Uiso 1 1 calc R U . . .
H28B H 0.300844 0.162500 0.327578 0.092 Uiso 1 1 calc R U . . .
C2 C 0.5286(10) 0.5537(3) 0.3779(4) 0.059(5) Uani 1 1 d D U . . .
H2A H 0.543168 0.545849 0.422580 0.071 Uiso 1 1 calc R U . . .
H2B H 0.564342 0.602145 0.361185 0.071 Uiso 1 1 calc R U . . .
C24 C -0.1285(3) 0.4701(5) 0.3090(8) 0.049(4) Uani 1 1 d D . . . .
H24A H -0.169574 0.485642 0.275716 0.073 Uiso 1 1 calc R U . . .
H24B H -0.155825 0.480518 0.349766 0.073 Uiso 1 1 calc R U . . .
H24C H -0.112826 0.408412 0.305344 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4803(5) 0.4081(12) 0.1811(3) 0.073(6) Uani 1 1 d D U . . .
H13A H 0.517096 0.390693 0.145216 0.087 Uiso 1 1 calc R U . . .
H13B H 0.436663 0.361574 0.188499 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5376(5) 0.4198(12) 0.2397(3) 0.076(7) Uani 1 1 d D U . . .
H14A H 0.542213 0.363063 0.261448 0.091 Uiso 1 1 calc R U . . .
H14B H 0.597056 0.436978 0.226384 0.091 Uiso 1 1 calc R U . . .
C6 C 0.2241(6) 0.7534(10) 0.2698(2) 0.041(4) Uani 1 1 d D . . . .
H6A H 0.172912 0.714650 0.265023 0.049 Uiso 1 1 calc R U . . .
H6B H 0.206357 0.814116 0.260536 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2747(3) 0.7463(8) 0.1651(4) 0.038(4) Uani 1 1 d D . . . .
H7A H 0.259256 0.808645 0.160289 0.046 Uiso 1 1 calc R U . . .
H7B H 0.225227 0.710390 0.150084 0.046 Uiso 1 1 calc R U . . .
C1 C 0.5482(10) 0.4693(4) 0.3415(4) 0.058(5) Uani 1 1 d D U . . .
H1A H 0.612129 0.460917 0.337585 0.069 Uiso 1 1 calc R U . . .
H1B H 0.523447 0.418420 0.363769 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2517(10) 0.2212(4) 0.15710(19) 0.107(11) Uani 1 1 d D U . . .
H16A H 0.307093 0.227677 0.133698 0.128 Uiso 1 1 d R U . . .
H16B H 0.214693 0.179077 0.134118 0.128 Uiso 1 1 d DR U . . .
C15 C 0.2657(11) 0.1817(6) 0.22251(19) 0.101(8) Uani 1 1 d D U . . .
H15A H 0.233666 0.126258 0.228358 0.121 Uiso 1 1 d R U . . .
H15B H 0.328956 0.169328 0.225878 0.121 Uiso 1 1 d DR U . . .
Br6 Br 0.2067(9) 0.5335(10) 0.1995(8) 0.032(2) Uani 0.345(9) 1 d D . P A 1
Br5 Br 0.2931(4) 0.4384(4) 0.3249(3) 0.0384(19) Uani 0.363(10) 1 d D . P A 1
O13 O 0.009(4) 0.251(4) 0.260(4) 0.030(6) Uani 0.572(10) 1 d D U P A 2
H13 H 0.020646 0.212868 0.286810 0.044 Uiso 0.572(10) 1 calc R U P A 2
Br8 Br 0.5079(4) 0.6988(4) 0.2555(4) 0.0369(18) Uani 0.340(10) 1 d D . P A 1
Br1A Br 0.7689(4) 0.4257(2) 0.46500(15) 0.0663(14) Uani 0.784(11) 1 d . . P . .
Br1 Br 0.7159(15) 0.4278(11) 0.4675(7) 0.084(4) Uani 0.216(11) 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ce2 Br7 2.789(5) . ?
Ce2 O14 2.94(2) . ?
Ce2 O15 2.892(18) . ?
Ce2 O12 2.690(10) . ?
Ce2 O9 2.642(10) . ?
Ce2 O8 2.652(11) . ?
Ce2 O11 2.624(10) . ?
Ce2 O10 2.617(9) . ?
Ce2 O7 2.622(11) . ?
Ce2 Br6 2.916(6) . ?
Ce2 Br5 2.903(5) . ?
Ce2 O13 2.77(2) . ?
Ce1 O14 2.93(2) . ?
Ce1 O15 2.862(18) . ?
Ce1 O16 2.744(18) . ?
Ce1 O2 2.679(10) . ?
Ce1 O5 2.639(8) . ?
Ce1 O3 2.605(10) . ?
Ce1 O4 2.625(9) . ?
Ce1 O1 2.620(11) . ?
Ce1 O6 2.562(10) . ?
Ce1 Br6 2.912(6) . ?
Ce1 Br5 2.895(5) . ?
Ce1 Br8 2.755(5) . ?
Br2 Mn1 2.508(3) . ?
Br4 Mn1 2.513(3) . ?
Br3 Mn1 2.468(3) . ?
Mn1 Br1A 2.508(4) . ?
Mn1 Br1 2.582(14) . ?
O14 H14 0.8402 . ?
O15 H15 0.8393 . ?
O16 H16 0.8400 . ?
O12 C26 1.39(2) . ?
O12 C27 1.400(19) . ?
O9 C18 1.423(17) . ?
O9 C19 1.421(17) . ?
O2 C3 1.377(19) . ?
O2 C2 1.399(18) . ?
O5 C8 1.429(14) . ?
O5 C9 1.398(14) . ?
O8 C17 1.466(14) . ?
O8 C16 1.543(15) . ?
O11 C22 1.440(12) . ?
O11 C25 1.425(16) . ?
O3 C5 1.411(17) . ?
O3 C4 1.492(18) . ?
O10 C20 1.433(13) . ?
O10 C21 1.471(11) . ?
O4 C6 1.440(13) . ?
O4 C7 1.454(13) . ?
O1 C14 1.308(17) . ?
O1 C1 1.477(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.54000(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.54000(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.54000(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.54000(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O6 C10 1.463(13) . ?
O6 C13 1.37(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.54000(14) . ?
C9 C11 1.54000(17) . ?
C10 H10 1.0000 . ?
C10 C12 1.54000(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.54000(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.54000(16) . ?
C22 C21 1.54000(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.54000(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.54000(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O7 C28 1.413(15) . ?
O7 C15 1.4499(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C24 1.54000(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.54000(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.54000(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C16 H16A 0.9899 . ?
C16 H16B 0.9899 . ?
C16 C15 1.54000(14) . ?
C15 H15A 0.9899 . ?
C15 H15B 0.9898 . ?
O13 H13 0.8400 . ?
Br1A Br1 0.81(2) . ?

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
Br7 Ce2 Br6 147.5(3) . . ?
Br7 Ce2 Br5 142.7(3) . . ?
O15 Ce2 O14 69.8(6) . . ?
O12 Ce2 Br7 73.6(4) . . ?
O12 Ce2 O14 138.7(8) . . ?
O12 Ce2 O15 72.4(5) . . ?
O12 Ce2 Br6 138.2(3) . . ?
O12 Ce2 Br5 70.0(3) . . ?
O12 Ce2 O13 75.0(17) . . ?
O9 Ce2 Br7 75.7(4) . . ?
O9 Ce2 O14 71.7(7) . . ?
O9 Ce2 O15 136.6(5) . . ?
O9 Ce2 O12 149.3(3) . . ?
O9 Ce2 O8 59.2(4) . . ?
O9 Ce2 Br6 72.3(3) . . ?
O9 Ce2 Br5 140.2(2) . . ?
O9 Ce2 O13 74.3(17) . . ?
O8 Ce2 Br7 88.6(5) . . ?
O8 Ce2 O14 79.5(16) . . ?
O8 Ce2 O15 94.4(6) . . ?
O8 Ce2 O12 119.8(4) . . ?
O8 Ce2 Br6 79.6(6) . . ?
O8 Ce2 Br5 102.2(3) . . ?
O8 Ce2 O13 87.8(17) . . ?
O11 Ce2 Br7 84.0(4) . . ?
O11 Ce2 O14 105.9(16) . . ?
O11 Ce2 O15 92.7(6) . . ?
O11 Ce2 O12 59.8(3) . . ?
O11 Ce2 O9 116.7(3) . . ?
O11 Ce2 O8 172.3(4) . . ?
O11 Ce2 Br6 105.8(5) . . ?
O11 Ce2 Br5 84.9(3) . . ?
O11 Ce2 O13 84.7(17) . . ?
O10 Ce2 Br7 87.5(4) . . ?
O10 Ce2 O14 72.3(12) . . ?
O10 Ce2 O15 122.4(5) . . ?
O10 Ce2 O12 116.8(4) . . ?
O10 Ce2 O9 61.2(3) . . ?
O10 Ce2 O8 119.3(4) . . ?
O10 Ce2 O11 58.6(3) . . ?
O10 Ce2 O7 169.9(4) . . ?
O10 Ce2 Br6 72.6(4) . . ?
O10 Ce2 Br5 116.1(3) . . ?
O10 Ce2 O13 86.9(16) . . ?
O7 Ce2 Br7 82.4(5) . . ?
O7 Ce2 O14 116.5(13) . . ?
O7 Ce2 O15 67.0(6) . . ?
O7 Ce2 O12 60.4(4) . . ?
O7 Ce2 O9 115.5(3) . . ?
O7 Ce2 O8 60.5(4) . . ?
O7 Ce2 O11 120.1(4) . . ?
O7 Ce2 Br6 116.2(5) . . ?
O7 Ce2 Br5 72.8(4) . . ?
O7 Ce2 O13 83.0(17) . . ?
Br5 Ce2 Br6 69.75(17) . . ?
O13 Ce2 O14 145.6(18) . . ?
O13 Ce2 O15 143.6(17) . . ?
O15 Ce1 O14 70.3(6) . . ?
O16 Ce1 O14 146.2(8) . . ?
O16 Ce1 O15 141.9(7) . . ?
O2 Ce1 O14 135.1(10) . . ?
O2 Ce1 O15 73.7(5) . . ?
O2 Ce1 O16 69.2(6) . . ?
O2 Ce1 Br6 134.7(4) . . ?
O2 Ce1 Br5 70.2(3) . . ?
O2 Ce1 Br8 75.0(3) . . ?
O5 Ce1 O14 72.6(9) . . ?
O5 Ce1 O15 132.7(5) . . ?
O5 Ce1 O16 82.6(6) . . ?
O5 Ce1 O2 151.3(3) . . ?
O5 Ce1 Br6 73.1(3) . . ?
O5 Ce1 Br5 137.5(2) . . ?
O5 Ce1 Br8 76.5(3) . . ?
O3 Ce1 O14 88.2(16) . . ?
O3 Ce1 O15 84.1(6) . . ?
O3 Ce1 O16 86.3(6) . . ?
O3 Ce1 O2 62.1(3) . . ?
O3 Ce1 O5 123.1(3) . . ?
O3 Ce1 O4 61.0(3) . . ?
O3 Ce1 O1 122.0(3) . . ?
O3 Ce1 Br6 88.1(6) . . ?
O3 Ce1 Br5 76.1(3) . . ?
O3 Ce1 Br8 93.5(3) . . ?
O4 Ce1 O14 73.0(10) . . ?
O4 Ce1 O15 129.4(5) . . ?
O4 Ce1 O16 75.2(5) . . ?
O4 Ce1 O2 113.2(3) . . ?
O4 Ce1 O5 62.2(3) . . ?
O4 Ce1 Br6 73.4(4) . . ?
O4 Ce1 Br5 123.4(3) . . ?
O4 Ce1 Br8 76.5(3) . . ?
O1 Ce1 O14 129.2(13) . . ?
O1 Ce1 O15 73.4(5) . . ?
O1 Ce1 O16 80.9(5) . . ?
O1 Ce1 O2 60.5(3) . . ?
O1 Ce1 O5 111.0(4) . . ?
O1 Ce1 O4 155.7(4) . . ?
O1 Ce1 Br6 128.9(5) . . ?
O1 Ce1 Br5 78.2(3) . . ?
O1 Ce1 Br8 79.2(3) . . ?
O6 Ce1 O14 84.4(16) . . ?
O6 Ce1 O15 89.0(6) . . ?
O6 Ce1 O16 102.4(6) . . ?
O6 Ce1 O2 120.9(3) . . ?
O6 Ce1 O5 59.0(3) . . ?
O6 Ce1 O3 171.3(4) . . ?
O6 Ce1 O4 120.8(3) . . ?
O6 Ce1 O1 60.4(3) . . ?
O6 Ce1 Br6 84.5(6) . . ?
O6 Ce1 Br5 96.9(3) . . ?
O6 Ce1 Br8 95.2(3) . . ?
Br5 Ce1 Br6 69.92(17) . . ?
Br8 Ce1 Br6 144.5(2) . . ?
Br8 Ce1 Br5 144.59(17) . . ?
Br2 Mn1 Br4 106.82(11) . . ?
Br2 Mn1 Br1 122.8(5) . . ?
Br4 Mn1 Br1 102.0(5) . . ?
Br3 Mn1 Br2 111.54(12) . . ?
Br3 Mn1 Br4 108.81(11) . . ?
Br3 Mn1 Br1A 106.80(13) . . ?
Br3 Mn1 Br1 104.0(4) . . ?
Br1A Mn1 Br2 106.12(15) . . ?
Br1A Mn1 Br4 116.79(17) . . ?
Br1A Mn1 Br1 18.3(4) . . ?
Ce2 O14 H14 108.8 . . ?
Ce1 O14 Ce2 108.3(8) . . ?
Ce1 O14 H14 99.4 . . ?
Ce2 O15 H15 131.4 . . ?
Ce1 O15 Ce2 111.5(7) . . ?
Ce1 O15 H15 109.2 . . ?
Ce1 O16 H16 109.5 . . ?
C26 O12 Ce2 117.5(9) . . ?
C26 O12 C27 109.5(8) . . ?
C27 O12 Ce2 119.3(7) . . ?
C18 O9 Ce2 118.9(8) . . ?
C19 O9 Ce2 116.3(6) . . ?
C19 O9 C18 111.9(7) . . ?
C3 O2 Ce1 118.0(8) . . ?
C3 O2 C2 109.7(8) . . ?
C2 O2 Ce1 117.6(7) . . ?
C8 O5 Ce1 117.1(6) . . ?
C9 O5 Ce1 123.8(6) . . ?
C9 O5 C8 112.2(7) . . ?
C17 O8 Ce2 122.0(7) . . ?
C17 O8 C16 110.5(7) . . ?
C16 O8 Ce2 123.6(7) . . ?
C22 O11 Ce2 120.8(6) . . ?
C25 O11 Ce2 122.8(7) . . ?
C25 O11 C22 114.6(7) . . ?
C5 O3 Ce1 119.6(6) . . ?
C5 O3 C4 111.5(10) . . ?
C4 O3 Ce1 116.8(7) . . ?
C20 O10 Ce2 121.3(7) . . ?
C20 O10 C21 109.9(8) . . ?
C21 O10 Ce2 127.4(6) . . ?
C6 O4 Ce1 118.3(7) . . ?
C6 O4 C7 110.1(7) . . ?
C7 O4 Ce1 118.6(6) . . ?
C14 O1 Ce1 123.3(7) . . ?
C14 O1 C1 112.2(9) . . ?
C1 O1 Ce1 123.7(7) . . ?
O3 C5 H5A 110.4 . . ?
O3 C5 H5B 110.4 . . ?
O3 C5 C6 106.7(10) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
O5 C8 H8A 110.2 . . ?
O5 C8 H8B 110.2 . . ?
O5 C8 C7 107.6(8) . . ?
H8A C8 H8B 108.5 . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
O9 C18 H18A 111.0 . . ?
O9 C18 H18B 111.0 . . ?
O9 C18 C17 103.7(8) . . ?
H18A C18 H18B 109.0 . . ?
C17 C18 H18A 111.0 . . ?
C17 C18 H18B 111.0 . . ?
O2 C3 H3A 111.0 . . ?
O2 C3 H3B 111.0 . . ?
O2 C3 C4 103.8(12) . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
O8 C17 C18 104.1(8) . . ?
O8 C17 H17A 110.9 . . ?
O8 C17 H17B 110.9 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C10 O6 Ce1 127.6(6) . . ?
C13 O6 Ce1 121.0(6) . . ?
C13 O6 C10 111.4(7) . . ?
O5 C9 H9 109.2 . . ?
O5 C9 C10 108.0(7) . . ?
O5 C9 C11 113.2(10) . . ?
C10 C9 H9 109.2 . . ?
C11 C9 H9 109.2 . . ?
C11 C9 C10 107.9(6) . . ?
O6 C10 C9 106.2(8) . . ?
O6 C10 H10 109.8 . . ?
O6 C10 C12 107.9(7) . . ?
C9 C10 H10 109.8 . . ?
C12 C10 C9 113.2(5) . . ?
C12 C10 H10 109.8 . . ?
O9 C19 H19A 110.5 . . ?
O9 C19 H19B 110.5 . . ?
O9 C19 C20 106.3(10) . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
O3 C4 C3 109.3(12) . . ?
O3 C4 H4A 109.8 . . ?
O3 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O11 C22 H22 108.9 . . ?
O11 C22 C23 108.2(6) . . ?
O11 C22 C21 107.1(6) . . ?
C23 C22 H22 108.9 . . ?
C21 C22 H22 108.9 . . ?
C21 C22 C23 114.7(7) . . ?
O10 C20 C19 106.2(7) . . ?
O10 C20 H20A 110.5 . . ?
O10 C20 H20B 110.5 . . ?
C19 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
O12 C26 H26A 110.6 . . ?
O12 C26 H26B 110.6 . . ?
O12 C26 C25 105.8(10) . . ?
H26A C26 H26B 108.7 . . ?
C25 C26 H26A 110.6 . . ?
C25 C26 H26B 110.6 . . ?
O11 C25 C26 108.8(11) . . ?
O11 C25 H25A 109.9 . . ?
O11 C25 H25B 109.9 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O12 C27 H27A 111.0 . . ?
O12 C27 H27B 111.0 . . ?
O12 C27 C28 103.7(12) . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 O7 Ce2 118.2(8) . . ?
C28 O7 C15 111.8(10) . . ?
C15 O7 Ce2 129.1(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C21 C22 103.7(5) . . ?
O10 C21 H21 110.1 . . ?
O10 C21 C24 109.4(8) . . ?
C22 C21 H21 110.1 . . ?
C22 C21 C24 113.3(7) . . ?
C24 C21 H21 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
O7 C28 C27 108.0(8) . . ?
O7 C28 H28A 110.1 . . ?
O7 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
O2 C2 H2A 110.0 . . ?
O2 C2 H2B 110.0 . . ?
O2 C2 C1 108.6(10) . . ?
H2A C2 H2B 108.3 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C13 H13A 109.8 . . ?
O6 C13 H13B 109.8 . . ?
O6 C13 C14 109.5(13) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
O1 C14 C13 114.0(11) . . ?
O1 C14 H14A 108.7 . . ?
O1 C14 H14B 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
O4 C6 C5 103.2(7) . . ?
O4 C6 H6A 111.1 . . ?
O4 C6 H6B 111.1 . . ?
C5 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
H6A C6 H6B 109.1 . . ?
O4 C7 C8 105.1(7) . . ?
O4 C7 H7A 110.7 . . ?
O4 C7 H7B 110.7 . . ?
C8 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
O1 C1 C2 107.4(8) . . ?
O1 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
O8 C16 H16A 110.5 . . ?
O8 C16 H16B 106.5 . . ?
H16A C16 H16B 107.7 . . ?
C15 C16 O8 113.4(7) . . ?
C15 C16 H16A 112.3 . . ?
C15 C16 H16B 105.9 . . ?
O7 C15 C16 109.7(8) . . ?
O7 C15 H15A 111.4 . . ?
O7 C15 H15B 108.7 . . ?
C16 C15 H15A 112.6 . . ?
C16 C15 H15B 106.1 . . ?
H15A C15 H15B 108.1 . . ?
Ce1 Br6 Ce2 109.4(2) . . ?
Ce1 Br5 Ce2 110.22(17) . . ?
Ce2 O13 H13 109.5 . . ?
Br1 Br1A Mn1 86.0(10) . . ?
Br1A Br1 Mn1 75.6(10) . . ?

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
Ce2 O12 C26 C25 -53.5(14) . . . . ?
Ce2 O12 C27 C28 46.2(10) . . . . ?
Ce2 O9 C18 C17 -57.9(12) . . . . ?
Ce2 O9 C19 C20 53.7(8) . . . . ?
Ce2 O8 C17 C18 -39.3(12) . . . . ?
Ce2 O8 C16 C15 -3.1(16) . . . . ?
Ce2 O11 C22 C23 -71.7(9) . . . . ?
Ce2 O11 C22 C21 52.6(7) . . . . ?
Ce2 O11 C25 C26 -30.1(14) . . . . ?
Ce2 O10 C20 C19 37.7(13) . . . . ?
Ce2 O10 C21 C22 28.6(8) . . . . ?
Ce2 O10 C21 C24 -92.6(8) . . . . ?
Ce2 O7 C28 C27 49.7(18) . . . . ?
Ce2 O7 C15 C16 24(2) . . . . ?
Ce1 O2 C3 C4 52.3(15) . . . . ?
Ce1 O2 C2 C1 -52.2(9) . . . . ?
Ce1 O5 C8 C7 -48.1(8) . . . . ?
Ce1 O5 C9 C10 40.9(9) . . . . ?
Ce1 O5 C9 C11 -78.5(9) . . . . ?
Ce1 O3 C5 C6 46.2(11) . . . . ?
Ce1 O3 C4 C3 41.3(17) . . . . ?
Ce1 O4 C6 C5 50.7(12) . . . . ?
Ce1 O4 C7 C8 -45.8(10) . . . . ?
Ce1 O1 C14 C13 -6.8(18) . . . . ?
Ce1 O1 C1 C2 -25.2(14) . . . . ?
Ce1 O6 C10 C9 29.7(10) . . . . ?
Ce1 O6 C10 C12 -91.9(8) . . . . ?
Ce1 O6 C13 C14 -40.8(11) . . . . ?
O12 C26 C25 O11 51.8(16) . . . . ?
O12 C27 C28 O7 -59.8(15) . . . . ?
O9 C18 C17 O8 57.8(12) . . . . ?
O9 C19 C20 O10 -56.8(11) . . . . ?
O2 C3 C4 O3 -59.2(18) . . . . ?
O2 C2 C1 O1 47.6(12) . . . . ?
O5 C8 C7 O4 59.0(10) . . . . ?
O5 C9 C10 O6 -40.4(9) . . . . ?
O5 C9 C10 C12 77.8(10) . . . . ?
O8 C16 C15 O7 -11.0(18) . . . . ?
O11 C22 C21 O10 -46.6(7) . . . . ?
O11 C22 C21 C24 71.9(8) . . . . ?
O3 C5 C6 O4 -59.6(12) . . . . ?
C5 O3 C4 C3 -101.1(15) . . . . ?
C8 O5 C9 C10 -169.2(7) . . . . ?
C8 O5 C9 C11 71.4(11) . . . . ?
C18 O9 C19 C20 -165.0(9) . . . . ?
C3 O2 C2 C1 169.2(10) . . . . ?
C17 O8 C16 C15 -161.1(11) . . . . ?
O6 C13 C14 O1 29.3(15) . . . . ?
C9 O5 C8 C7 159.8(7) . . . . ?
C10 O6 C13 C14 140.4(8) . . . . ?
C19 O9 C18 C17 161.9(8) . . . . ?
C4 O3 C5 C6 -172.5(8) . . . . ?
C22 O11 C25 C26 165.1(10) . . . . ?
C20 O10 C21 C22 -165.1(7) . . . . ?
C20 O10 C21 C24 73.7(9) . . . . ?
C26 O12 C27 C28 -174.4(10) . . . . ?
C25 O11 C22 C23 93.5(12) . . . . ?
C25 O11 C22 C21 -142.3(9) . . . . ?
C27 O12 C26 C25 166.3(11) . . . . ?
C11 C9 C10 O6 82.3(12) . . . . ?
C11 C9 C10 C12 -159.5(11) . . . . ?
C23 C22 C21 O10 73.5(8) . . . . ?
C23 C22 C21 C24 -168.0(7) . . . . ?
C21 O10 C20 C19 -129.5(10) . . . . ?
C28 O7 C15 C16 -167.8(13) . . . . ?
C2 O2 C3 C4 -169.3(12) . . . . ?
C13 O6 C10 C9 -151.6(9) . . . . ?
C13 O6 C10 C12 86.8(10) . . . . ?
C14 O1 C1 C2 165.0(12) . . . . ?
C6 O4 C7 C8 173.4(10) . . . . ?
C7 O4 C6 C5 -168.4(10) . . . . ?
C1 O1 C14 C13 163.1(12) . . . . ?
C16 O8 C17 C18 119.1(11) . . . . ?
C15 O7 C28 C27 -120.4(16) . . . . ?

# start Validation Reply Form
_vrf_PLAT420_1_sq                
;
PROBLEM: D-H Bond Without Acceptor  O13      --H13      .     Please Check 
RESPONSE: H13, H14, H15 and H16 are calculated in position pointing to
the pore where guest molecules are squeezed.
;
# end Validation Reply Form

_platon_squeeze_void_probe_radius 1.20
_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 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.739
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(3)
2 0.16(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cesme2o6zn
_database_code_depnum_ccdc_archive 'CCDC 2380147'
loop_
_audit_author_name
_audit_author_address
'Huanyu Liu'
;Peking University
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2023-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H36 Br Ce O8, Br4 Zn'
_chemical_formula_sum            'C16 H36 Br5 Ce O8 Zn'
_chemical_formula_weight         961.49
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce Br Zn C H O'
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
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'

_cell_length_a                   10.21080(16)
_cell_length_b                   10.21080(16)
_cell_length_c                   58.9846(14)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     6149.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      2.1090
_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
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_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_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.025
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_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
