# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_lano3dmn_223k
_database_code_depnum_ccdc_archive 'CCDC 2353399'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;

_vrf_PLAT307_lano3dmn_223k       
;
PROBLEM:  
 Isolated Metal Atom found in Structure (Unusual)
                
RESPONSE: 
This problem is caused by the severe disorder of the 
nitrate ligand in the crystal.
;

_audit_creation_date             2024-05-04
_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         'La N2 O6 Rb, 4(N O3), 2(C5 H14 N)'
_chemical_formula_sum            'C10 H28 La N8 O18 Rb'
_chemical_formula_weight         772.78
_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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.776(10)
_cell_length_b                   10.103(3)
_cell_length_c                   9.529(5)
_cell_angle_alpha                90
_cell_angle_beta                 122.57(8)
_cell_angle_gamma                90
_cell_volume                     1361.2(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3464
_cell_measurement_temperature    222.9(2)
_cell_measurement_theta_max      27.9390
_cell_measurement_theta_min      2.4620
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    3.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
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    1.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6554
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.478
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      222.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -44.00   0.50    5.50    --  -20.67 125.00-150.00   66
  2  ω    -73.00 -25.00   0.50    5.50    --  -20.67 145.00  16.00   96
  3  ω     41.00  82.00   0.50    5.50    --   20.83-125.00 131.00   82
  4  ω     44.00 102.00   0.50    5.50    --   20.83-145.00 -35.00  116
  5  ω    -24.00  60.00   0.50    5.50    --  -20.67  19.00 -60.00  168
  6  ω     19.00  44.00   0.50    5.50    --  -20.67  19.00  30.00   50
  7  ω    -15.00  62.00   0.50    5.50    --  -20.67  19.00 120.00  154
  8  ω     -7.00  30.00   0.50    5.50    --  -20.67  19.00-180.00   74
  9  ω    -14.00  55.00   0.50    5.50    --  -20.67  19.00-150.00  138
 10  ω    -15.00  51.00   0.50    5.50    --  -20.67  19.00   0.00  132
 11  ω     45.00  83.00   0.50    5.50    --   20.83-178.00  90.00   76
 12  ω     55.00  90.00   0.50    5.50    --   20.83 178.00 120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0113466501
_diffrn_orient_matrix_UB_12      -0.0691114757
_diffrn_orient_matrix_UB_13      0.0122259847
_diffrn_orient_matrix_UB_21      0.0435294851
_diffrn_orient_matrix_UB_22      0.0124242274
_diffrn_orient_matrix_UB_23      0.0753202113
_diffrn_orient_matrix_UB_31      -0.0225852887
_diffrn_orient_matrix_UB_32      -0.0056821601
_diffrn_orient_matrix_UB_33      0.0442441220
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1373
_reflns_number_total             1566
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.751
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         1566
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1833P)²+1.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2324
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-O3 = N2-O5 = N2-O4
 1.25 with sigma of 0.02
 N4A-C1A = N4-C6 = N4A-C2A = N4-C2 = N4A-C6A = N4-C1
 1.43 with sigma of 0.02
 N4-C2 = N4-C1 = N4-C6
 1.43 with sigma of 0.02
 C7A-C2A = C4-C2 = C4A-C2A = C7-C2
 1.52 with sigma of 0.02
 C6A-C1A
 2.4 with sigma of 0.04
 C2A-C1A
 2.4 with sigma of 0.04
 C6-C1
 2.4 with sigma of 0.04
 C7-C2 = C4-C2
 1.52 with sigma of 0.02
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
 O1A-N1A \\sim O1-N1 \\sim O2-N1 \\sim O6A-N1A \\sim O6-N1 \\sim O2A-N1A
 with sigma of 0.02
3. Restrained planarity
 N2, O3, O4, O5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2A \\sim C7A \\sim C4A \\sim N4A \\sim C6A \\sim C1A \\sim C2 \\sim C7 \\sim
C4 \\sim N4 \\sim C6 \\sim C1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C2 \\sim C7 \\sim C4 \\sim C6 \\sim C1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
N1 \\sim N1A \\sim O6A \\sim O2 \\sim O2A \\sim O6 \\sim O1A \\sim O1: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(La1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.06
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O5) \\sim
Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
5. Others
 Sof(La1)=0.25*(1-FVAR(2))
 Sof(La1A)=0.25*FVAR(2)
 Sof(Rb2A)=0.25*(1-FVAR(3))
 Sof(Rb2)=0.25*FVAR(3)
 Sof(N1A)=Sof(O2A)=Sof(O1A)=Sof(O6A)=1-FVAR(3)
 Sof(N1)=Sof(O1)=Sof(O2)=Sof(O6)=FVAR(3)
 Sof(C2A)=Sof(H2A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(H4AC)=Sof(N4A)=Sof(H4AD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=0.5*(1-FVAR(5))
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=
 Sof(N4)=Sof(H4)=0.5*FVAR(5)
 Fixed Sof: O4(0.5) O5(0.5)
6.a Riding coordinates:
 C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C7A(H7AA,
 H7AB,H7AC), C4A(H4AA,H4AB,H4AC), C6A(H6AA,H6AB,H6AC), C1A(H1AA,H1AB,H1AC)
6.b Ternary CH refined with riding coordinates:
 C2(H2), N4(H4), C2A(H2A), N4A(H4AD)
;
_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
La1A La 0.500000 0.500000 0.500000 0.0306(5) Uani 0.876(11) 4 d S T P A 2
Rb2 Rb 0.000000 0.500000 0.000000 0.0391(14) Uani 0.85(2) 4 d S T P B 1
N2 N 0.2803(6) 0.500000 0.3307(12) 0.069(3) Uani 1 2 d DS TU P A .
O3 O 0.1940(8) 0.500000 0.262(2) 0.101(5) Uani 1 2 d DS TU P . .
O4 O 0.3208(8) 0.5590(14) 0.2704(16) 0.054(3) Uani 0.5 1 d D U P . .
O5 O 0.3352(10) 0.4390(15) 0.4652(16) 0.075(4) Uani 0.5 1 d D U P . .
N1 N 0.4799(14) 0.3179(13) 0.2270(18) 0.067(3) Uani 0.537(9) 1 d D U P A -1
O1 O 0.4676(15) 0.2425(19) 0.114(2) 0.086(4) Uani 0.537(9) 1 d D U P A -1
O2 O 0.4737(10) 0.4388(12) 0.2085(14) 0.064(3) Uani 0.537(9) 1 d D U P A -1
O6 O 0.4929(14) 0.2728(19) 0.3597(19) 0.077(4) Uani 0.537(9) 1 d D U P A -1
C7 C 0.342(3) 0.363(4) -0.150(5) 0.069(7) Uani 0.297(11) 1 d D U P C -1
H7A H 0.399263 0.343568 -0.042486 0.104 Uiso 0.297(11) 1 d R U P C -1
H7B H 0.358463 0.396468 -0.227416 0.104 Uiso 0.297(11) 1 d R U P C -1
H7C H 0.304233 0.281588 -0.195826 0.104 Uiso 0.297(11) 1 d R U P C -1
C2 C 0.280(2) 0.464(3) -0.133(4) 0.070(5) Uani 0.297(11) 1 d D U P C -1
H2 H 0.323453 0.516345 -0.030378 0.084 Uiso 0.297(11) 1 calc R U P C -1
C4 C 0.207(3) 0.401(4) -0.105(5) 0.075(7) Uani 0.297(11) 1 d D U P C -1
H4A H 0.153021 0.371262 -0.212545 0.113 Uiso 0.297(11) 1 d R U P C -1
H4B H 0.186601 0.465322 -0.055105 0.113 Uiso 0.297(11) 1 d R U P C -1
H4C H 0.236001 0.324432 -0.031035 0.113 Uiso 0.297(11) 1 d R U P C -1
C6 C 0.139(3) 0.568(5) -0.426(4) 0.093(8) Uani 0.297(11) 1 d D U P C -1
H6A H 0.129527 0.485353 -0.486453 0.140 Uiso 0.297(11) 1 d R U P C -1
H6B H 0.145867 0.641563 -0.484743 0.140 Uiso 0.297(11) 1 d R U P C -1
H6C H 0.083337 0.583923 -0.418063 0.140 Uiso 0.297(11) 1 d R U P C -1
C1 C 0.298(3) 0.622(5) -0.263(6) 0.079(8) Uani 0.297(11) 1 d D U P C -1
H1A H 0.291277 0.718022 -0.257810 0.119 Uiso 0.297(11) 1 d R U P C -1
H1B H 0.294887 0.599442 -0.365630 0.119 Uiso 0.297(11) 1 d R U P C -1
H1C H 0.358167 0.592973 -0.166580 0.119 Uiso 0.297(11) 1 d R U P C -1
La1 La 0.500000 0.597(3) 0.500000 0.064(7) Uani 0.062(5) 2 d S TU P A 1
Rb2A Rb 0.000000 0.594(7) 0.000000 0.077(13) Uani 0.074(11) 2 d S T P B 2
N1A N 0.4885(12) 0.260(2) 0.304(3) 0.075(4) Uani 0.463(9) 1 d D U P A -2
O2A O 0.5691(12) 0.3080(17) 0.402(2) 0.069(3) Uani 0.463(9) 1 d D U P A -2
O1A O 0.4779(17) 0.155(2) 0.226(2) 0.098(5) Uani 0.463(9) 1 d D U P A -2
O6A O 0.4138(12) 0.3107(16) 0.2827(19) 0.072(3) Uani 0.463(9) 1 d D U P A -2
N4 N 0.222(2) 0.559(3) -0.260(3) 0.068(5) Uani 0.297(11) 1 d D U P C -1
H4 H 0.207548 0.624251 -0.197618 0.082 Uiso 0.297(11) 1 calc R U P C -1
C2A C 0.241(4) 0.398(5) -0.242(6) 0.071(6) Uani 0.203(11) 1 d D U P C -2
H2A H 0.186876 0.335554 -0.306046 0.085 Uiso 0.203(11) 1 calc R U P C -2
C7A C 0.232(5) 0.460(5) -0.105(6) 0.071(8) Uani 0.203(11) 1 d D U P C -2
H7AA H 0.221234 0.388649 -0.047138 0.107 Uiso 0.203(11) 1 d R U P C -2
H7AB H 0.177814 0.520828 -0.154688 0.107 Uiso 0.203(11) 1 d R U P C -2
H7AC H 0.289585 0.508069 -0.025828 0.107 Uiso 0.203(11) 1 d R U P C -2
C4A C 0.332(4) 0.324(8) -0.194(9) 0.076(10) Uani 0.203(11) 1 d D U P C -2
H4AA H 0.329798 0.293455 -0.292690 0.114 Uiso 0.203(11) 1 d R U P C -2
H4AB H 0.333658 0.247885 -0.128310 0.114 Uiso 0.203(11) 1 d R U P C -2
H4AC H 0.387938 0.379025 -0.125649 0.114 Uiso 0.203(11) 1 d R U P C -2
N4A N 0.226(2) 0.509(6) -0.352(4) 0.073(5) Uani 0.203(11) 1 d D U P C -2
H4AD H 0.243046 0.470801 -0.429517 0.087 Uiso 0.203(11) 1 calc R U P C -2
C6A C 0.255(4) 0.646(6) -0.336(8) 0.080(9) Uani 0.203(11) 1 d D U P C -2
H6AA H 0.320712 0.656389 -0.243038 0.120 Uiso 0.203(11) 1 d R U P C -2
H6AB H 0.213762 0.701639 -0.317378 0.120 Uiso 0.203(11) 1 d R U P C -2
H6AC H 0.249682 0.673659 -0.439828 0.120 Uiso 0.203(11) 1 d R U P C -2
C1A C 0.122(2) 0.518(7) -0.456(6) 0.086(9) Uani 0.203(11) 1 d D U P C -2
H1AA H 0.095788 0.481956 -0.392857 0.130 Uiso 0.203(11) 1 d R U P C -2
H1AB H 0.097988 0.465716 -0.557797 0.130 Uiso 0.203(11) 1 d R U P C -2
H1AC H 0.102118 0.610096 -0.485127 0.130 Uiso 0.203(11) 1 d R U P C -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
La1A O4 2.664(12) 6_565 ?
La1A O4 2.664(12) 5_666 ?
La1A O4 2.664(12) 2_656 ?
La1A O4 2.664(12) . ?
La1A O5 2.674(14) 5_666 ?
La1A O5 2.674(14) 2_656 ?
La1A O5 2.674(14) 6_565 ?
La1A O5 2.674(14) . ?
La1A N1A 3.005(16) . ?
La1A O2A 2.674(16) . ?
La1A O6A 2.610(15) . ?
Rb2 O3 2.842(13) 5_565 ?
Rb2 O3 2.842(13) . ?
N2 O3 1.227(13) . ?
N2 O4 1.253(13) 6_565 ?
N2 O4 1.253(13) . ?
N2 O5 1.265(13) 6_565 ?
N2 O5 1.265(13) . ?
O3 Rb2A 3.00(2) 5_565 ?
O3 Rb2A 3.00(2) . ?
O4 O4 1.19(3) 6_565 ?
O4 O5 1.739(18) 6_565 ?
O4 La1 2.625(13) . ?
O5 O5 1.23(3) 6_565 ?
O5 La1 2.627(14) 5_666 ?
N1 O1 1.239(13) . ?
N1 O2 1.230(13) . ?
N1 O6 1.249(14) . ?
O2 La1 3.025(18) . ?
C7 H7A 0.9801 . ?
C7 H7B 0.9798 . ?
C7 H7C 0.9799 . ?
C7 C2 1.524(15) . ?
C2 H2 1.0000 . ?
C2 C4 1.519(15) . ?
C2 N4 1.436(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9799 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9799 . ?
C6 H6B 0.9801 . ?
C6 H6C 0.9800 . ?
C6 N4 1.439(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N4 1.441(15) . ?
La1 La1 1.96(6) 5_666 ?
Rb2A Rb2A 1.91(13) 5_565 ?
N1A O2A 1.256(15) . ?
N1A O1A 1.250(15) . ?
N1A O6A 1.267(15) . ?
N4 H4 1.0000 . ?
C2A H2A 1.0000 . ?
C2A C7A 1.53(2) . ?
C2A C4A 1.53(2) . ?
C2A N4A 1.46(2) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9799 . ?
C7A H7AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9799 . ?
C4A H4AC 0.9800 . ?
N4A H4AD 1.0000 . ?
N4A C6A 1.45(2) . ?
N4A C1A 1.48(2) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9802 . ?
C6A H6AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9799 . ?
C1A H1AC 0.9799 . ?

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
O4 La1A O4 180.0 6_565 2_656 ?
O4 La1A O4 154.1(6) 2_656 . ?
O4 La1A O4 25.9(6) 6_565 . ?
O4 La1A O4 154.1(6) 6_565 5_666 ?
O4 La1A O4 25.9(6) 2_656 5_666 ?
O4 La1A O4 180.0(6) 5_666 . ?
O4 La1A O5 38.0(4) . 6_565 ?
O4 La1A O5 46.8(4) . . ?
O4 La1A O5 142.0(4) 2_656 . ?
O4 La1A O5 46.8(4) 2_656 2_656 ?
O4 La1A O5 133.2(4) 2_656 6_565 ?
O4 La1A O5 142.0(4) . 2_656 ?
O4 La1A O5 133.2(4) 6_565 2_656 ?
O4 La1A O5 142.0(4) 6_565 5_666 ?
O4 La1A O5 38.0(4) 5_666 2_656 ?
O4 La1A O5 38.0(4) 2_656 5_666 ?
O4 La1A O5 38.0(4) 6_565 . ?
O4 La1A O5 46.8(4) 5_666 5_666 ?
O4 La1A O5 133.2(4) 5_666 . ?
O4 La1A O5 133.2(4) . 5_666 ?
O4 La1A O5 46.8(4) 6_565 6_565 ?
O4 La1A O5 142.0(4) 5_666 6_565 ?
O4 La1A N1A 69.0(4) 6_565 . ?
O4 La1A N1A 89.8(5) 5_666 . ?
O4 La1A N1A 111.0(4) 2_656 . ?
O4 La1A N1A 90.2(5) . . ?
O4 La1A O2A 93.4(4) 6_565 . ?
O4 La1A O2A 67.4(5) 5_666 . ?
O4 La1A O2A 86.6(4) 2_656 . ?
O4 La1A O2A 112.6(5) . . ?
O5 La1A O5 180.0 6_565 2_656 ?
O5 La1A O5 153.3(6) 5_666 6_565 ?
O5 La1A O5 26.7(6) 5_666 2_656 ?
O5 La1A O5 180.0 5_666 . ?
O5 La1A O5 26.7(6) 6_565 . ?
O5 La1A O5 153.3(6) 2_656 . ?
O5 La1A N1A 66.8(4) 2_656 . ?
O5 La1A N1A 88.8(5) 5_666 . ?
O5 La1A N1A 113.2(4) 6_565 . ?
O5 La1A N1A 91.2(5) . . ?
O5 La1A O2A 113.8(5) . . ?
O5 La1A O2A 137.6(4) 6_565 . ?
O5 La1A O2A 66.2(5) 5_666 . ?
O5 La1A O2A 42.4(4) 2_656 . ?
O2A La1A N1A 24.7(3) . . ?
O6A La1A O4 67.3(5) . . ?
O6A La1A O5 68.8(5) . . ?
O6A La1A N1A 24.8(3) . . ?
O6A La1A O2A 49.5(5) . . ?
O3 Rb2 O3 180.0 5_565 . ?
O3 N2 O4 122.2(10) . . ?
O3 N2 O4 122.2(10) . 6_565 ?
O3 N2 O5 123.0(11) . . ?
O3 N2 O5 123.0(11) . 6_565 ?
O4 N2 O4 56.9(14) . 6_565 ?
O4 N2 O5 114.8(11) . . ?
O4 N2 O5 87.4(10) . 6_565 ?
O4 N2 O5 87.4(10) 6_565 . ?
O4 N2 O5 114.8(11) 6_565 6_565 ?
O5 N2 O5 58.3(15) . 6_565 ?
Rb2 O3 Rb2A 18.5(12) . 5_565 ?
N2 O3 Rb2 158.8(12) . . ?
N2 O3 Rb2A 152.1(11) . 5_565 ?
N2 O3 Rb2A 152.1(12) . . ?
Rb2A O3 Rb2A 37(2) 5_565 . ?
N2 O4 La1A 99.6(8) . . ?
N2 O4 O5 46.6(7) . 6_565 ?
N2 O4 La1 110.4(9) . . ?
O4 O4 La1A 77.1(3) 6_565 . ?
O4 O4 N2 61.6(7) 6_565 . ?
O4 O4 O5 90.7(7) 6_565 6_565 ?
O4 O4 La1 98.4(7) 6_565 . ?
O5 O4 La1A 71.3(6) 6_565 . ?
O5 O4 La1 70.7(6) 6_565 . ?
N2 O5 La1A 98.8(8) . . ?
N2 O5 O4 46.0(7) . 6_565 ?
N2 O5 La1 109.7(9) . 5_666 ?
O4 O5 La1A 70.7(6) 6_565 . ?
O4 O5 La1 70.6(6) 6_565 5_666 ?
O5 O5 La1A 76.7(3) 6_565 . ?
O5 O5 N2 60.8(8) 6_565 . ?
O5 O5 O4 89.3(7) 6_565 6_565 ?
O5 O5 La1 98.0(7) 6_565 5_666 ?
O1 N1 O6 120.6(17) . . ?
O2 N1 O1 121.7(16) . . ?
O2 N1 O6 117.6(15) . . ?
N1 O2 La1 115.8(10) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C7 H7A 111.4 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 107.6 . . ?
C7 C2 H2 106.4 . . ?
C4 C2 C7 113(3) . . ?
C4 C2 H2 106.4 . . ?
N4 C2 C7 123(3) . . ?
N4 C2 H2 106.4 . . ?
N4 C2 C4 100(3) . . ?
C2 C4 H4A 109.4 . . ?
C2 C4 H4B 109.6 . . ?
C2 C4 H4C 109.4 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C6 H6A 110.0 . . ?
N4 C6 H6B 109.4 . . ?
N4 C6 H6C 109.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C1 H1A 108.5 . . ?
N4 C1 H1B 110.5 . . ?
N4 C1 H1C 109.3 . . ?
O4 La1 O4 163.1(13) 2_656 . ?
O4 La1 O5 137.7(6) . 5_666 ?
O4 La1 O5 137.7(6) 2_656 6_565 ?
O4 La1 O5 38.7(4) . 6_565 ?
O4 La1 O5 38.7(4) 2_656 5_666 ?
O4 La1 O2 102.9(6) 2_656 . ?
O4 La1 O2 67.8(5) . . ?
O5 La1 O5 164.0(14) 6_565 5_666 ?
O5 La1 O2 70.5(5) 5_666 . ?
O5 La1 O2 100.8(6) 6_565 . ?
La1 La1 O4 81.6(7) 5_666 . ?
La1 La1 O4 81.6(7) 5_666 2_656 ?
La1 La1 O5 82.0(7) 5_666 5_666 ?
La1 La1 O5 82.0(7) 5_666 6_565 ?
La1 La1 O2 58.1(5) 5_666 . ?
O3 Rb2A O3 143(2) 5_565 . ?
Rb2A Rb2A O3 71.5(12) 5_565 . ?
O2A N1A La1A 62.7(10) . . ?
O2A N1A O6A 122.6(17) . . ?
O1A N1A La1A 174(2) . . ?
O1A N1A O2A 121(2) . . ?
O1A N1A O6A 116.0(18) . . ?
O6A N1A La1A 59.9(10) . . ?
N1A O2A La1A 92.6(12) . . ?
N1A O6A La1A 95.3(12) . . ?
C2 N4 C6 142(3) . . ?
C2 N4 C1 96(3) . . ?
C2 N4 H4 102.2 . . ?
C6 N4 C1 107(2) . . ?
C6 N4 H4 102.2 . . ?
C1 N4 H4 102.2 . . ?
C7A C2A H2A 107.6 . . ?
C4A C2A H2A 107.6 . . ?
C4A C2A C7A 119(5) . . ?
N4A C2A H2A 107.6 . . ?
N4A C2A C7A 104(3) . . ?
N4A C2A C4A 110(5) . . ?
C2A C7A H7AA 108.4 . . ?
C2A C7A H7AB 109.6 . . ?
C2A C7A H7AC 110.4 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A C4A H4AA 110.8 . . ?
C2A C4A H4AB 105.6 . . ?
C2A C4A H4AC 112.0 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A N4A H4AD 103.3 . . ?
C2A N4A C1A 102(2) . . ?
C6A N4A C2A 138(4) . . ?
C6A N4A H4AD 103.3 . . ?
C6A N4A C1A 103(3) . . ?
C1A N4A H4AD 103.3 . . ?
N4A C6A H6AA 110.0 . . ?
N4A C6A H6AB 109.6 . . ?
N4A C6A H6AC 108.9 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N4A C1A H1AA 108.9 . . ?
N4A C1A H1AB 109.5 . . ?
N4A C1A H1AC 110.0 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

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
O3 N2 O4 La1A -179.4(7) . . . . ?
O3 N2 O4 O4 -109.9(10) . . . 6_565 ?
O3 N2 O4 O5 128.0(11) . . . 6_565 ?
O3 N2 O4 La1 161.4(9) . . . . ?
O3 N2 O5 La1A 179.4(7) . . . . ?
O3 N2 O5 O4 127.3(11) . . . 6_565 ?
O3 N2 O5 O5 -111.3(11) . . . 6_565 ?
O3 N2 O5 La1 160.5(9) . . . 5_666 ?
O4 N2 O3 Rb2 -34.2(9) 6_565 . . . ?
O4 N2 O3 Rb2 34.2(9) . . . . ?
O4 N2 O3 Rb2A -9(3) . . . . ?
O4 N2 O3 Rb2A -77(3) 6_565 . . . ?
O4 N2 O3 Rb2A 9(3) 6_565 . . 5_565 ?
O4 N2 O3 Rb2A 77(3) . . . 5_565 ?
O4 N2 O4 La1A -69.5(7) 6_565 . . . ?
O4 N2 O4 O5 -122.0(9) 6_565 . . 6_565 ?
O4 N2 O4 La1 -88.7(9) 6_565 . . . ?
O4 N2 O5 La1A 0.6(11) . . . . ?
O4 N2 O5 La1A 52.1(8) 6_565 . . . ?
O4 N2 O5 O4 -51.4(14) . . . 6_565 ?
O4 N2 O5 O5 121.4(9) 6_565 . . 6_565 ?
O4 N2 O5 O5 69.9(9) . . . 6_565 ?
O4 N2 O5 La1 33.2(11) 6_565 . . 5_666 ?
O4 N2 O5 La1 -18.3(14) . . . 5_666 ?
O5 N2 O3 Rb2 144.4(10) 6_565 . . . ?
O5 N2 O3 Rb2 -144.4(10) . . . . ?
O5 N2 O3 Rb2A -173(2) 6_565 . . 5_565 ?
O5 N2 O3 Rb2A 173(2) . . . . ?
O5 N2 O3 Rb2A -102(3) . . . 5_565 ?
O5 N2 O3 Rb2A 102(3) 6_565 . . . ?
O5 N2 O4 La1A 52.5(9) 6_565 . . . ?
O5 N2 O4 La1A -0.6(11) . . . . ?
O5 N2 O4 O4 122.0(9) 6_565 . . 6_565 ?
O5 N2 O4 O4 68.9(9) . . . 6_565 ?
O5 N2 O4 O5 -53.2(15) . . . 6_565 ?
O5 N2 O4 La1 33.3(11) 6_565 . . . ?
O5 N2 O4 La1 -19.8(14) . . . . ?
O5 N2 O5 La1A -69.3(7) 6_565 . . . ?
O5 N2 O5 O4 -121.4(9) 6_565 . . 6_565 ?
O5 N2 O5 La1 -88.2(10) 6_565 . . 5_666 ?
O1 N1 O2 La1 177.8(16) . . . . ?
O6 N1 O2 La1 2(2) . . . . ?
C7 C2 N4 C6 68(7) . . . . ?
C7 C2 N4 C1 -60(4) . . . . ?
C4 C2 N4 C6 -59(6) . . . . ?
C4 C2 N4 C1 174(3) . . . . ?
O2A N1A O6A La1A -2(3) . . . . ?
O1A N1A O2A La1A -175(3) . . . . ?
O1A N1A O6A La1A 175(2) . . . . ?
O6A N1A O2A La1A 2(3) . . . . ?
C7A C2A N4A C6A 43(7) . . . . ?
C7A C2A N4A C1A -82(5) . . . . ?
C4A C2A N4A C6A -86(7) . . . . ?
C4A C2A N4A C1A 149(5) . . . . ?

_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 1.617
_oxdiff_exptl_absorpt_empirical_full_min 0.576
####################################################################### 
# 
# 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_2-273K
_database_code_depnum_ccdc_archive 'CCDC 2353482'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;
_audit_creation_date             2024-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ce N6 O18 Rb, 2(C5 H14 N)'
_chemical_formula_sum            'C10 H28 Ce N8 O18 Rb'
_chemical_formula_weight         773.99
_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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   9.8698(5)
_cell_length_b                   9.8698(5)
_cell_length_c                   24.1798(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2039.9(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1407
_cell_measurement_temperature    273.0(2)
_cell_measurement_theta_max      21.6900
_cell_measurement_theta_min      2.5200
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1149
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3954
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.015
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      273.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  55.00   0.50   65.00    --  -20.67  19.00 133.00  146
  2  ω     39.00 102.00   0.50   65.00    --   20.83-155.00 -31.00  126
  3  ω      4.00  30.00   0.50   65.00    --  -20.67 -99.00   0.00   52
  4  ω    -24.00  59.00   0.50   65.00    --  -20.67  19.00-120.00  166
  5  ω     46.00  97.00   0.50   65.00    --   20.83 178.00  90.00  102
  6  ω     52.00  77.00   0.50   65.00    --   20.83 178.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0503403333
_diffrn_orient_matrix_UB_12      0.0163275333
_diffrn_orient_matrix_UB_13      -0.0160369667
_diffrn_orient_matrix_UB_21      -0.0643351333
_diffrn_orient_matrix_UB_22      -0.0520314667
_diffrn_orient_matrix_UB_23      0.0166605333
_diffrn_orient_matrix_UB_31      0.0146668333
_diffrn_orient_matrix_UB_32      0.0625354667
_diffrn_orient_matrix_UB_33      0.0180453667
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                406
_reflns_number_total             665
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         665
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0937P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.08(3)
 0.92(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-O3 = N2-O5 = N2-O4
 1.25 with sigma of 0.02
 C3-C2 = C4-C3
 1.52 with sigma of 0.02
 N5-C7 = N5-C3 = N5-C6
 1.42 with sigma of 0.02
 C2-N5
 2.4 with sigma of 0.02
 C3-C6
 2.3 with sigma of 0.04
 C7-C6
 2.3 with sigma of 0.04
 C2-C4
 2.5 with sigma of 0.02
 H7c-C2
 2.2 with sigma of 0.02
 C7-C3
 2.3 with sigma of 0.04
 N5-C4
 2.4 with sigma of 0.02
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
4. Restrained planarity
 N2, O3, O4, O5
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C3 \\sim C2 \\sim C4 \\sim N5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
6. Rigid body (RIGU) restrains
 C2, C3, C4, N5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, O3, O4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: O3(0.5) O4(0.5) C2(0.166667) H2a(0.166667) H2b(0.166667)
 H2c(0.166667) C3(0.166667) H3(0.166667) C4(0.166667) H4a(0.166667)
 H4b(0.166667) H4c(0.166667) N5(0.166667) H5(0.166667) C6(0.166667)
 H6a(0.166667) H6b(0.166667) H6c(0.166667) C7(0.166667) H7a(0.166667)
 H7b(0.166667) H7c(0.166667)
8.a Riding coordinates:
 C2(H2a,H2b,H2c), C6(H6a,H6b,H6c)
8.b Ternary CH refined with riding coordinates:
 C3(H3), N5(H5)
8.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C7(H7a,H7b,H7c)
;
_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
#Ce01 Ce 0.3333 0.6667 0.1667 0.1052(8) Uani 1 12 d S T P . .
#Rb02 Rb 0.6667 0.3333 0.3333 0.1219(13) Uani 1 12 d S T P . .
#N2 N 0.4774(6) 0.5226(6) 0.2392(8) 0.164(5) Uani 1 2 d DS TU P . .
#O3 O 0.4024(17) 0.4572(14) 0.1973(8) 0.168(6) Uani 0.5 1 d D U P . .
#O4 O 0.4968(17) 0.6560(15) 0.2494(10) 0.173(6) Uani 0.5 1 d D U P . .
#O5 O 0.5343(8) 0.4657(8) 0.2699(11) 0.237(7) Uani 1 2 d DS TU P . .
#C2 C 0.119(4) 0.582(9) 0.457(3) 0.18(2) Uani 0.1667 1 d D U P A -1
#H2A H 0.0659 0.5866 0.4240 0.269 Uiso 0.1667 1 d R U P A -1
#H2B H 0.0562 0.5694 0.4885 0.269 Uiso 0.1667 1 d R U P A -1
#H2C H 0.1366 0.4949 0.4539 0.269 Uiso 0.1667 1 d R U P A -1
#C3 C 0.291(4) 0.704(5) 0.4491(18) 0.162(13) Uani 0.1667 1 d D U P A -1
#H3 H 0.3132 0.8050 0.4641 0.194 Uiso 0.1667 1 calc R U P A -1
#C4 C 0.391(7) 0.647(7) 0.478(2) 0.151(17) Uani 0.1667 1 d D U P A -1
#H4A H 0.4987 0.7290 0.4779 0.227 Uiso 0.1667 1 calc R U P A -1
#H4B H 0.3815 0.5573 0.4591 0.227 Uiso 0.1667 1 calc R U P A -1
#H4C H 0.3562 0.6193 0.5156 0.227 Uiso 0.1667 1 calc R U P A -1
#N5 N 0.324(5) 0.716(5) 0.3915(18) 0.170(15) Uani 0.1667 1 d D U P A -1
#H5 H 0.3470 0.6343 0.3805 0.204 Uiso 0.1667 1 calc R U P A -1
#C6 C 0.453(6) 0.863(4) 0.379(3) 0.165(19) Uani 0.1667 1 d D U P A -1
#H6A H 0.3810 0.8921 0.3937 0.247 Uiso 0.1667 1 d R U P A -1
#H6B H 0.4825 0.9035 0.3421 0.247 Uiso 0.1667 1 d R U P A -1
#H6C H 0.5444 0.9046 0.4019 0.247 Uiso 0.1667 1 d R U P A -1
#C7 C 0.186(6) 0.692(6) 0.364(2) 0.18(2) Uani 0.1667 1 d D U P A -1
#H7A H 0.2096 0.7243 0.3263 0.269 Uiso 0.1667 1 calc R U P A -1
#H7B H 0.1467 0.7519 0.3822 0.269 Uiso 0.1667 1 calc R U P A -1
#H7C H 0.1084 0.5828 0.3656 0.269 Uiso 0.1667 1 calc DR U P A -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
Ce01 O3 2.588(10) 24_565 ?
Ce01 O3 2.588(10) 27 ?
Ce01 O3 2.588(10) 11_565 ?
Ce01 O3 2.588(10) 12 ?
Ce01 O3 2.588(10) 22_665 ?
Ce01 O3 2.588(10) 26_455 ?
Ce01 O3 2.588(10) 23 ?
Ce01 O3 2.588(10) 3_565 ?
Ce01 O3 2.588(10) 10_455 ?
Ce01 O3 2.588(10) . ?
Ce01 O3 2.588(10) 2_665 ?
Ce01 O3 2.588(10) 25_565 ?
Rb02 O5 2.734(9) 2_655 ?
Rb02 O5 2.734(10) 32 ?
Rb02 O5 2.734(10) 3_665 ?
Rb02 O5 2.734(9) 33_545 ?
Rb02 O5 2.734(9) 31_655 ?
Rb02 O5 2.734(9) . ?
N2 O3 1.230(15) . ?
N2 O3 1.230(15) 22_665 ?
N2 O4 1.257(13) 22_665 ?
N2 O4 1.257(13) . ?
N2 O5 1.222(15) . ?
O3 O3 1.39(3) 22_665 ?
O3 O4 1.54(3) 22_665 ?
O4 O3 1.54(3) 22_665 ?
O4 O4 1.51(3) 22_665 ?
C2 H2A 0.9601 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.52(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.53(2) . ?
C3 N5 1.42(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N5 H5 0.9800 . ?
N5 C6 1.40(2) . ?
N5 C7 1.42(2) . ?
C6 H6A 0.9598 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9599 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
O3 Ce01 O3 83.0(7) 24_565 3_565 ?
O3 Ce01 O3 148.9(6) 23 27 ?
O3 Ce01 O3 180.0 23 11_565 ?
O3 Ce01 O3 31.1(6) 22_665 . ?
O3 Ce01 O3 112.1(4) 25_565 26_455 ?
O3 Ce01 O3 180.0 10_455 22_665 ?
O3 Ce01 O3 180.0 24_565 12 ?
O3 Ce01 O3 31.1(6) 24_565 2_665 ?
O3 Ce01 O3 180.0 3_565 27 ?
O3 Ce01 O3 112.1(4) 25_565 27 ?
O3 Ce01 O3 148.9(6) 3_565 11_565 ?
O3 Ce01 O3 112.1(4) 3_565 2_665 ?
O3 Ce01 O3 83.0(7) 25_565 11_565 ?
O3 Ce01 O3 112.1(4) 2_665 . ?
O3 Ce01 O3 148.9(6) 2_665 12 ?
O3 Ce01 O3 112.1(4) 24_565 23 ?
O3 Ce01 O3 112.1(4) 11_565 12 ?
O3 Ce01 O3 97.0(7) 24_565 27 ?
O3 Ce01 O3 137.0(7) 10_455 27 ?
O3 Ce01 O3 31.1(6) 3_565 23 ?
O3 Ce01 O3 67.9(4) 24_565 11_565 ?
O3 Ce01 O3 112.1(4) 24_565 22_665 ?
O3 Ce01 O3 43.0(7) 2_665 11_565 ?
O3 Ce01 O3 137.0(7) 2_665 23 ?
O3 Ce01 O3 112.1(4) 10_455 11_565 ?
O3 Ce01 O3 67.9(4) 12 22_665 ?
O3 Ce01 O3 137.0(7) 26_455 11_565 ?
O3 Ce01 O3 67.9(4) 24_565 10_455 ?
O3 Ce01 O3 97.0(7) 3_565 12 ?
O3 Ce01 O3 67.9(4) 26_455 . ?
O3 Ce01 O3 67.9(4) 23 12 ?
O3 Ce01 O3 43.0(7) 3_565 10_455 ?
O3 Ce01 O3 67.9(4) 3_565 26_455 ?
O3 Ce01 O3 31.1(6) 26_455 12 ?
O3 Ce01 O3 180.0 2_665 26_455 ?
O3 Ce01 O3 97.0(7) 2_665 10_455 ?
O3 Ce01 O3 43.0(7) 23 26_455 ?
O3 Ce01 O3 67.9(4) 2_665 27 ?
O3 Ce01 O3 112.1(4) 26_455 27 ?
O3 Ce01 O3 67.9(4) 23 10_455 ?
O3 Ce01 O3 83.0(7) 12 27 ?
O3 Ce01 O3 31.1(6) 11_565 27 ?
O3 Ce01 O3 137.0(7) 3_565 22_665 ?
O3 Ce01 O3 43.0(7) 24_565 25_565 ?
O3 Ce01 O3 112.1(4) 23 22_665 ?
O3 Ce01 O3 83.0(7) 2_665 22_665 ?
O3 Ce01 O3 148.9(6) 25_565 22_665 ?
O3 Ce01 O3 67.9(4) 3_565 25_565 ?
O3 Ce01 O3 67.9(4) 11_565 22_665 ?
O3 Ce01 O3 97.0(7) 26_455 22_665 ?
O3 Ce01 O3 43.0(7) 27 22_665 ?
O3 Ce01 O3 67.9(4) 2_665 25_565 ?
O3 Ce01 O3 112.1(4) 3_565 . ?
O3 Ce01 O3 137.0(7) 24_565 . ?
O3 Ce01 O3 83.0(7) 23 . ?
O3 Ce01 O3 97.0(7) 23 25_565 ?
O3 Ce01 O3 180.0 25_565 . ?
O3 Ce01 O3 148.9(6) 10_455 . ?
O3 Ce01 O3 97.0(7) 11_565 . ?
O3 Ce01 O3 31.1(6) 10_455 25_565 ?
O3 Ce01 O3 67.9(4) 27 . ?
O3 Ce01 O3 43.0(7) 12 . ?
O3 Ce01 O3 112.1(4) 10_455 12 ?
O3 Ce01 O3 148.9(6) 24_565 26_455 ?
O3 Ce01 O3 137.0(7) 25_565 12 ?
O3 Ce01 O3 83.0(7) 10_455 26_455 ?
O5 Rb02 O5 91.6(8) 2_655 3_665 ?
O5 Rb02 O5 88.4(8) 3_665 31_655 ?
O5 Rb02 O5 88.4(8) 3_665 32 ?
O5 Rb02 O5 91.6(8) 31_655 32 ?
O5 Rb02 O5 180.0 . 31_655 ?
O5 Rb02 O5 91.6(8) 31_655 33_545 ?
O5 Rb02 O5 88.4(8) 2_655 33_545 ?
O5 Rb02 O5 91.6(8) 2_655 . ?
O5 Rb02 O5 88.4(8) . 33_545 ?
O5 Rb02 O5 180.0 3_665 33_545 ?
O5 Rb02 O5 91.6(8) 32 33_545 ?
O5 Rb02 O5 91.6(8) 3_665 . ?
O5 Rb02 O5 180.0(5) 2_655 32 ?
O5 Rb02 O5 88.4(8) 2_655 31_655 ?
O5 Rb02 O5 88.4(8) . 32 ?
O3 N2 Ce01 57.8(7) 22_665 . ?
O3 N2 Ce01 57.8(7) . . ?
O3 N2 O3 68.6(19) . 22_665 ?
O3 N2 O4 76.7(13) . 22_665 ?
O3 N2 O4 76.7(14) 22_665 . ?
O3 N2 O4 116.5(11) 22_665 22_665 ?
O3 N2 O4 116.5(11) . . ?
O4 N2 Ce01 58.7(9) 22_665 . ?
O4 N2 Ce01 58.7(9) . . ?
O4 N2 O4 73.7(15) 22_665 . ?
O5 N2 Ce01 178.1(17) . . ?
O5 N2 O3 123.6(13) . 22_665 ?
O5 N2 O3 123.6(13) . . ?
O5 N2 O4 119.9(16) . 22_665 ?
O5 N2 O4 119.9(16) . . ?
N2 O3 Ce01 98.5(8) . . ?
N2 O3 O3 55.7(9) . 22_665 ?
N2 O3 O4 52.4(10) . 22_665 ?
O3 O3 Ce01 74.5(3) 22_665 . ?
O3 O3 O4 92.3(8) 22_665 22_665 ?
O4 O3 Ce01 73.3(8) 22_665 . ?
N2 O4 Ce01 96.9(11) . . ?
N2 O4 O3 50.9(9) . 22_665 ?
N2 O4 O4 53.1(8) . 22_665 ?
O3 O4 Ce01 72.1(10) 22_665 . ?
O4 O4 Ce01 73.2(3) 22_665 . ?
O4 O4 O3 87.8(8) 22_665 22_665 ?
N2 O5 Rb02 177(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 106.6 . . ?
C3 C2 H2B 126.3 . . ?
C3 C2 H2C 94.0 . . ?
C2 C3 H3 110.5 . . ?
C2 C3 C4 109(2) . . ?
C4 C3 H3 110.5 . . ?
N5 C3 C2 108(2) . . ?
N5 C3 H3 110.5 . . ?
N5 C3 C4 109(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 N5 H5 109.3 . . ?
C3 N5 C7 106(3) . . ?
C6 N5 C3 111(3) . . ?
C6 N5 H5 109.3 . . ?
C6 N5 C7 112(3) . . ?
C7 N5 H5 109.3 . . ?
N5 C6 H6A 78.7 . . ?
N5 C6 H6B 124.3 . . ?
N5 C6 H6C 119.4 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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
Ce01 N2 O3 O3 64.6(10) . . . 22_665 ?
Ce01 N2 O3 O4 -61.2(8) . . . 22_665 ?
Ce01 N2 O4 O3 -60.2(10) . . . 22_665 ?
Ce01 N2 O4 O4 62.9(14) . . . 22_665 ?
O3 N2 O3 Ce01 -64.6(10) 22_665 . . . ?
O3 N2 O3 O4 -125.8(9) 22_665 . . 22_665 ?
O3 N2 O4 Ce01 2.7(17) . . . . ?
O3 N2 O4 Ce01 60.2(10) 22_665 . . . ?
O3 N2 O4 O3 -57.5(18) . . . 22_665 ?
O3 N2 O4 O4 65.6(12) . . . 22_665 ?
O3 N2 O4 O4 123.1(11) 22_665 . . 22_665 ?
O4 N2 O3 Ce01 -2.7(17) . . . . ?
O4 N2 O3 Ce01 61.2(8) 22_665 . . . ?
O4 N2 O3 O3 61.9(12) . . . 22_665 ?
O4 N2 O3 O3 125.8(9) 22_665 . . 22_665 ?
O4 N2 O3 O4 -63.9(16) . . . 22_665 ?
O4 N2 O4 Ce01 -62.9(14) 22_665 . . . ?
O4 N2 O4 O3 -123.1(11) 22_665 . . 22_665 ?
O5 N2 O3 Ce01 178.5(14) . . . . ?
O5 N2 O3 O3 -117.0(17) . . . 22_665 ?
O5 N2 O3 O4 117.2(16) . . . 22_665 ?
O5 N2 O4 Ce01 -178.4(13) . . . . ?
O5 N2 O4 O3 121.3(16) . . . 22_665 ?
O5 N2 O4 O4 -116(2) . . . 22_665 ?
C2 C3 N5 C6 156(4) . . . . ?
C2 C3 N5 C7 34(4) . . . . ?
C4 C3 N5 C6 -86(4) . . . . ?
C4 C3 N5 C7 152(4) . . . . ?

_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 1.709
_oxdiff_exptl_absorpt_empirical_full_min 0.487
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.08(3)
2 0.92(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_2-173K
_database_code_depnum_ccdc_archive 'CCDC 2353484'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;
_audit_creation_date             2024-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ce N6 O18 Rb, C10 H28 N2'
_chemical_formula_sum            'C10 H28 Ce N8 O18 Rb'
_chemical_formula_weight         773.99
_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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.067(3)
_cell_length_b                   9.8843(18)
_cell_length_c                   9.8724(18)
_cell_angle_alpha                90
_cell_angle_beta                 125.18(2)
_cell_angle_gamma                90
_cell_volume                     1361.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1773
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      25.4770
_cell_measurement_theta_min      2.5140
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    3.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
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    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3900
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.066
_diffrn_reflns_theta_min         2.524
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                902
_reflns_number_total             1591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1591
_refine_ls_number_restraints     227
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.1096
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2942
_refine_ls_wR_factor_ref         0.3209
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(1)
 0.51(1)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-O3 = N2-O5 = N2-O4
 1.25 with sigma of 0.02
 C7-C2 = C4-C2
 1.52 with sigma of 0.02
 H6a-H4b
 2 with sigma of 0.02
 N3-C2 = N3-C6 = N3-C1
 1.42 with sigma of 0.02
 H1c-H6b
 2.1 with sigma of 0.02
 N1-O1 = N1-O6 = N1-O2
 1.25 with sigma of 0.02
 C2-C1
 2.3 with sigma of 0.04
 C2-C6
 2.3 with sigma of 0.04
 C6-C1
 2.3 with sigma of 0.04
 C4-N3
 2.4 with sigma of 0.04
 C7-N3
 2.4 with sigma of 0.04
 C4-C7
 2.5 with sigma of 0.04
 O1-O2 \\sim O2-O6 \\sim O6-O1
 with sigma of 0.04
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
 Ce01-O2 \\sim Ce01-O2A
 with sigma of 0.02
 Ce01-O6 \\sim Ce01-O6A
 with sigma of 0.02
 N1-O2 \\sim N1-O2A
 with sigma of 0.02
 N1-O6 \\sim N1-O6A
 with sigma of 0.02
4. Restrained planarity
 N1, O1, O2, O6
 with sigma of 0.1
 N2, O3, O4, O5
 with sigma of 0.1
 O2A, N1, O6A, O1
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
C4 \\sim C7 \\sim C2 \\sim N3 \\sim C6 \\sim C1: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N2 \\sim O3 \\sim O4 \\sim O5 \\sim N1 \\sim O1 \\sim O2 \\sim O6: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O5) \\sim
Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
6. Rigid body (RIGU) restrains
 C2, C7, N3, C1, C6, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, O3, O4, O5, N1, O1, O2, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(O2A)=Sof(O6A)=1-FVAR(1)
 Sof(O2)=Sof(O6)=FVAR(1)
 Fixed Sof: O4(0.5) O5(0.5) C7(0.5) H7a(0.5) H7b(0.5) H7c(0.5) C2(0.5) H2(0.5)
 C4(0.5) H4a(0.5) H4b(0.5) H4c(0.5) H3(0.5) H6a(0.5) H6b(0.5) H6c(0.5) C1(0.5)
 H1a(0.5) H1b(0.5) H1c(0.5)
8.a Riding coordinates:
 C7(H7a,H7b,H7c), C4(H4a,H4b,H4c), C1(H1a,H1b,H1c)
8.b Ternary CH refined with riding coordinates:
 C2(H2), N3(H3)
8.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Ce01 Ce 0.5000 0.5000 0.5000 0.1057(13) Uani 1 4 d DS T P A .
Rb02 Rb 0.0000 0.5000 0.0000 0.131(2) Uani 1 4 d S T P . .
N2 N 0.293(3) 0.5000 0.290(4) 0.208(15) Uani 1 2 d DS TU P . .
O3 O 0.204(2) 0.5000 0.198(5) 0.232(16) Uani 1 2 d DS TU P A .
O4 O 0.339(3) 0.578(3) 0.262(6) 0.197(15) Uani 0.5 1 d D U P A .
O5 O 0.335(3) 0.420(3) 0.409(5) 0.190(14) Uani 0.5 1 d D U P A .
N1 N 0.504(2) 0.2818(15) 0.292(3) 0.239(14) Uani 1 1 d D U . . .
O1 O 0.512(4) 0.189(2) 0.212(4) 0.302(16) Uani 1 1 d D U . . .
O2 O 0.501(5) 0.4035(19) 0.256(5) 0.223(17) Uani 0.39(4) 1 d D U P A 1
O6 O 0.503(5) 0.253(2) 0.413(6) 0.235(18) Uani 0.39(4) 1 d D U P A 1
C7 C 0.304(5) 0.681(5) -0.107(7) 0.198(18) Uani 0.5 1 d D U P B -1
H7A H 0.3002 0.6901 -0.0140 0.297 Uiso 0.5 1 d R U P B -1
H7B H 0.2533 0.7329 -0.1985 0.297 Uiso 0.5 1 d R U P B -1
H7C H 0.3647 0.7146 -0.0774 0.297 Uiso 0.5 1 d R U P B -1
C2 C 0.271(3) 0.538(5) -0.163(5) 0.228(15) Uani 0.5 1 d D U P B -1
H2 H 0.3220 0.4835 -0.0667 0.274 Uiso 0.5 1 calc R U P B -1
C4 C 0.183(4) 0.496(9) -0.175(6) 0.219(19) Uani 0.5 1 d D U P B -1
H4A H 0.1984 0.4790 -0.0643 0.328 Uiso 0.5 1 d R U P B -1
H4B H 0.1540 0.4141 -0.2431 0.328 Uiso 0.5 1 d DR U P B -1
H4C H 0.1368 0.5707 -0.2270 0.328 Uiso 0.5 1 d R U P B -1
N3 N 0.280(3) 0.5000 -0.290(5) 0.238(14) Uani 1 2 d DS TU P . .
H3 H 0.3273 0.5589 -0.2901 0.285 Uiso 0.5 1 calc R U P B .
C6 C 0.190(4) 0.5000 -0.450(4) 0.270(18) Uani 1 2 d DS TU P B .
H6A H 0.1377 0.5072 -0.4373 0.405 Uiso 0.5 1 calc DR U P C -1
H6B H 0.1840 0.4157 -0.5077 0.405 Uiso 0.5 1 calc DR U P C -1
H6C H 0.1884 0.5771 -0.5144 0.405 Uiso 0.5 1 calc R U P C -1
C1 C 0.312(6) 0.362(4) -0.257(6) 0.24(2) Uani 0.5 1 d D U P B -1
H1A H 0.3634 0.3504 -0.1395 0.363 Uiso 0.5 1 d R U P B -1
H1B H 0.3338 0.3335 -0.3247 0.363 Uiso 0.5 1 d R U P B -1
H1C H 0.2565 0.3066 -0.2850 0.363 Uiso 0.5 1 d DR U P B -1
O2A O 0.4292(18) 0.340(3) 0.248(3) 0.18(2) Uani 0.61(4) 1 d D . P A 2
O6A O 0.578(2) 0.315(3) 0.423(4) 0.24(3) Uani 0.61(4) 1 d D . P A 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
Ce01 O4 2.49(5) . ?
Ce01 O4 2.49(5) 2_656 ?
Ce01 O4 2.49(5) 6_565 ?
Ce01 O4 2.49(5) 5_666 ?
Ce01 O5 2.54(4) 5_666 ?
Ce01 O5 2.54(4) 2_656 ?
Ce01 O5 2.54(4) 6_565 ?
Ce01 O5 2.54(4) . ?
Ce01 O2A 2.588(17) 5_666 ?
Ce01 O2A 2.588(17) 6_565 ?
Ce01 O2A 2.588(17) . ?
Ce01 O2A 2.588(17) 2_656 ?
Rb02 O3 2.85(3) . ?
Rb02 O3 2.85(3) 5_565 ?
Rb02 O1 2.729(12) 7 ?
Rb02 O1 2.729(12) 4 ?
Rb02 O1 2.729(12) 3_455 ?
Rb02 O1 2.729(12) 8_455 ?
N2 O3 1.25(2) . ?
N2 O4 1.244(19) . ?
N2 O4 1.244(19) 6_565 ?
N2 O5 1.246(19) 6_565 ?
N2 O5 1.246(19) . ?
O4 O4 1.55(7) 6_565 ?
O4 O5 1.49(5) 6_565 ?
O4 O2A 1.81(4) 6_565 ?
O5 O4 1.49(5) 6_565 ?
O5 O5 1.59(7) 6_565 ?
O5 O6A 1.78(4) 2_656 ?
N1 O1 1.260(16) . ?
N1 O2 1.246(16) . ?
N1 O6 1.237(16) . ?
N1 O2A 1.23(2) . ?
N1 O6A 1.22(2) . ?
O1 Rb02 2.729(12) 3_545 ?
O6 O6 1.79(4) 2_656 ?
C7 H7A 0.9601 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9599 . ?
C7 C2 1.509(19) . ?
C2 H2 1.0000 . ?
C2 C4 1.494(19) . ?
C2 N3 1.404(18) . ?
C4 H4A 0.9799 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N3 H3 1.0000 . ?
N3 C6 1.427(19) . ?
N3 C1 1.435(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9801 . ?
C1 H1C 0.9799 . ?
O2A O4 1.81(4) 6_565 ?
O6A O5 1.78(4) 2_656 ?

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
O4 Ce01 O4 36.2(16) . 6_565 ?
O4 Ce01 O4 180.0 . 5_666 ?
O4 Ce01 O4 143.8(16) 6_565 5_666 ?
O4 Ce01 O4 180.0 6_565 2_656 ?
O4 Ce01 O4 143.8(16) . 2_656 ?
O4 Ce01 O4 36.2(16) 2_656 5_666 ?
O4 Ce01 O5 128.9(9) . 5_666 ?
O4 Ce01 O5 145.4(12) 2_656 . ?
O4 Ce01 O5 145.4(12) . 2_656 ?
O4 Ce01 O5 145.4(12) 6_565 5_666 ?
O4 Ce01 O5 34.6(12) 5_666 2_656 ?
O4 Ce01 O5 34.6(12) 2_656 5_666 ?
O4 Ce01 O5 128.9(9) 2_656 6_565 ?
O4 Ce01 O5 145.4(12) 5_666 6_565 ?
O4 Ce01 O5 128.9(9) 5_666 . ?
O4 Ce01 O5 51.1(9) . . ?
O4 Ce01 O5 34.6(12) 6_565 . ?
O4 Ce01 O5 51.1(9) 5_666 5_666 ?
O4 Ce01 O5 51.1(9) 6_565 6_565 ?
O4 Ce01 O5 128.9(9) 6_565 2_656 ?
O4 Ce01 O5 51.1(9) 2_656 2_656 ?
O4 Ce01 O5 34.6(12) . 6_565 ?
O4 Ce01 O2A 68.4(10) . . ?
O4 Ce01 O2A 138.4(8) 5_666 6_565 ?
O4 Ce01 O2A 41.6(8) 5_666 2_656 ?
O4 Ce01 O2A 138.4(8) 6_565 5_666 ?
O4 Ce01 O2A 111.6(10) 5_666 . ?
O4 Ce01 O2A 68.4(10) 5_666 5_666 ?
O4 Ce01 O2A 111.6(10) . 5_666 ?
O4 Ce01 O2A 68.4(10) 6_565 6_565 ?
O4 Ce01 O2A 68.4(10) 2_656 2_656 ?
O4 Ce01 O2A 41.6(8) 2_656 5_666 ?
O4 Ce01 O2A 41.6(8) . 6_565 ?
O4 Ce01 O2A 111.6(10) 6_565 2_656 ?
O4 Ce01 O2A 111.6(10) 2_656 6_565 ?
O4 Ce01 O2A 41.6(8) 6_565 . ?
O4 Ce01 O2A 138.4(8) . 2_656 ?
O4 Ce01 O2A 138.4(8) 2_656 . ?
O5 Ce01 O5 143.4(16) 2_656 . ?
O5 Ce01 O5 180.0 5_666 . ?
O5 Ce01 O5 36.6(16) 6_565 . ?
O5 Ce01 O5 180(2) 6_565 2_656 ?
O5 Ce01 O5 36.6(16) 5_666 2_656 ?
O5 Ce01 O5 143.4(16) 5_666 6_565 ?
O5 Ce01 O2A 87.5(8) 2_656 . ?
O5 Ce01 O2A 70.1(12) 5_666 5_666 ?
O5 Ce01 O2A 109.9(12) 2_656 6_565 ?
O5 Ce01 O2A 92.5(8) . 6_565 ?
O5 Ce01 O2A 87.5(8) . 2_656 ?
O5 Ce01 O2A 70.1(12) . . ?
O5 Ce01 O2A 92.5(8) 5_666 2_656 ?
O5 Ce01 O2A 92.5(8) 2_656 5_666 ?
O5 Ce01 O2A 70.1(12) 2_656 2_656 ?
O5 Ce01 O2A 87.5(8) 5_666 6_565 ?
O5 Ce01 O2A 70.1(12) 6_565 6_565 ?
O5 Ce01 O2A 109.9(12) . 5_666 ?
O5 Ce01 O2A 87.5(8) 6_565 5_666 ?
O5 Ce01 O2A 92.5(8) 6_565 . ?
O5 Ce01 O2A 109.9(12) 5_666 . ?
O5 Ce01 O2A 109.9(12) 6_565 2_656 ?
O2A Ce01 O2A 180.0 . 5_666 ?
O2A Ce01 O2A 104.5(16) 5_666 6_565 ?
O2A Ce01 O2A 75.5(16) 5_666 2_656 ?
O2A Ce01 O2A 180.0 6_565 2_656 ?
O2A Ce01 O2A 104.5(16) . 2_656 ?
O2A Ce01 O2A 75.5(16) . 6_565 ?
O3 Rb02 O3 180.0 5_565 . ?
O1 Rb02 O3 92.7(12) 8_455 5_565 ?
O1 Rb02 O3 92.7(12) 7 . ?
O1 Rb02 O3 87.3(12) 4 5_565 ?
O1 Rb02 O3 92.7(12) 4 . ?
O1 Rb02 O3 87.3(12) 3_455 . ?
O1 Rb02 O3 92.7(12) 3_455 5_565 ?
O1 Rb02 O3 87.3(12) 8_455 . ?
O1 Rb02 O3 87.3(12) 7 5_565 ?
O1 Rb02 O1 86.6(13) 3_455 8_455 ?
O1 Rb02 O1 86.6(13) 7 4 ?
O1 Rb02 O1 180.0(7) 8_455 4 ?
O1 Rb02 O1 93.4(13) 3_455 4 ?
O1 Rb02 O1 180.0(17) 7 3_455 ?
O1 Rb02 O1 93.4(13) 7 8_455 ?
O3 N2 Ce01 179(3) . . ?
O4 N2 Ce01 59.5(19) 6_565 . ?
O4 N2 Ce01 59.5(19) . . ?
O4 N2 O3 120(2) . . ?
O4 N2 O3 120(2) 6_565 . ?
O4 N2 O4 77(4) 6_565 . ?
O4 N2 O5 74(3) 6_565 . ?
O4 N2 O5 74(3) . 6_565 ?
O4 N2 O5 121(2) 6_565 6_565 ?
O4 N2 O5 121(2) . . ?
O5 N2 Ce01 61.6(19) 6_565 . ?
O5 N2 Ce01 61.6(19) . . ?
O5 N2 O3 119(2) . . ?
O5 N2 O3 119(2) 6_565 . ?
O5 N2 O5 79(4) 6_565 . ?
N2 O3 Rb02 178(3) . . ?
N2 O4 Ce01 95(2) . . ?
N2 O4 O4 51.5(18) . 6_565 ?
N2 O4 O5 53.2(16) . 6_565 ?
N2 O4 O2A 166(3) . 6_565 ?
O4 O4 Ce01 71.9(8) 6_565 . ?
O4 O4 O2A 116.6(18) 6_565 6_565 ?
O5 O4 Ce01 74(3) 6_565 . ?
O5 O4 O4 90.8(18) 6_565 6_565 ?
O5 O4 O2A 126(3) 6_565 6_565 ?
O2A O4 Ce01 72.1(16) 6_565 . ?
N2 O5 Ce01 93(2) . . ?
N2 O5 O4 53.0(16) . 6_565 ?
N2 O5 O5 50.3(19) . 6_565 ?
N2 O5 O6A 164(3) . 2_656 ?
O4 O5 Ce01 71(2) 6_565 . ?
O4 O5 O5 89.2(18) 6_565 6_565 ?
O4 O5 O6A 116(3) 6_565 2_656 ?
O5 O5 Ce01 71.7(8) 6_565 . ?
O5 O5 O6A 125.2(15) 6_565 2_656 ?
O6A O5 Ce01 72.1(17) 2_656 . ?
O1 N1 Ce01 176(3) . . ?
O2 N1 Ce01 59.1(9) . . ?
O2 N1 O1 121.9(16) . . ?
O6 N1 Ce01 59.2(11) . . ?
O6 N1 O1 119.9(17) . . ?
O6 N1 O2 118.2(15) . . ?
O2A N1 Ce01 58.6(10) . . ?
O2A N1 O1 125(3) . . ?
O6A N1 Ce01 59.8(11) . . ?
O6A N1 O1 117(3) . . ?
O6A N1 O2A 118.3(17) . . ?
N1 O1 Rb02 171(3) . 3_545 ?
N1 O2 Ce01 96.7(11) . . ?
N1 O6 Ce01 96.7(12) . . ?
N1 O6 O6 166.5(17) . 2_656 ?
O6 O6 Ce01 69.9(4) 2_656 . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C7 H7A 102.5 . . ?
C2 C7 H7B 102.1 . . ?
C2 C7 H7C 123.1 . . ?
C7 C2 H2 102.6 . . ?
C4 C2 C7 116(3) . . ?
C4 C2 H2 102.6 . . ?
N3 C2 C7 111(3) . . ?
N3 C2 H2 102.6 . . ?
N3 C2 C4 118(2) . . ?
C2 C4 H4A 109.8 . . ?
C2 C4 H4B 111.5 . . ?
C2 C4 H4C 107.1 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 N3 H3 110.6 . . ?
C2 N3 C6 113(2) . . ?
C2 N3 C1 106(3) . . ?
C6 N3 H3 110.6 . . ?
C6 N3 C1 106(3) . . ?
C1 N3 H3 110.6 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C1 H1A 110.3 . . ?
N3 C1 H1B 111.2 . . ?
N3 C1 H1C 106.9 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 O2A Ce01 66.3(16) 6_565 . ?
N1 O2A Ce01 97.5(12) . . ?
N1 O2A O4 159(3) . 6_565 ?
O5 O6A Ce01 67.4(15) 2_656 . ?
N1 O6A Ce01 96.5(14) . . ?
N1 O6A O5 160(2) . 2_656 ?

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
Ce01 N2 O4 O4 62(2) . . . 6_565 ?
Ce01 N2 O4 O5 -66(2) . . . 6_565 ?
Ce01 N2 O4 O2A 25(14) . . . 6_565 ?
Ce01 N2 O5 O4 -64(2) . . . 6_565 ?
Ce01 N2 O5 O5 63(2) . . . 6_565 ?
Ce01 N2 O5 O6A -16(10) . . . 2_656 ?
Ce01 N1 O6 O6 7(30) . . . 2_656 ?
Ce01 N1 O2A O4 -36(8) . . . 6_565 ?
Ce01 N1 O6A O5 -35(8) . . . 2_656 ?
O3 N2 O4 Ce01 -180(2) . . . . ?
O3 N2 O4 O4 -117(3) . . . 6_565 ?
O3 N2 O4 O5 114(3) . . . 6_565 ?
O3 N2 O4 O2A -154(15) . . . 6_565 ?
O3 N2 O5 Ce01 180(2) . . . . ?
O3 N2 O5 O4 116(3) . . . 6_565 ?
O3 N2 O5 O5 -117(3) . . . 6_565 ?
O3 N2 O5 O6A 163(10) . . . 2_656 ?
O4 N2 O4 Ce01 -62(2) 6_565 . . . ?
O4 N2 O4 O5 -128(2) 6_565 . . 6_565 ?
O4 N2 O4 O2A -37(16) 6_565 . . 6_565 ?
O4 N2 O5 Ce01 0(3) . . . . ?
O4 N2 O5 Ce01 64(2) 6_565 . . . ?
O4 N2 O5 O4 -63(4) . . . 6_565 ?
O4 N2 O5 O5 127(2) 6_565 . . 6_565 ?
O4 N2 O5 O5 64(3) . . . 6_565 ?
O4 N2 O5 O6A -16(12) . . . 2_656 ?
O4 N2 O5 O6A 47(11) 6_565 . . 2_656 ?
O5 N2 O4 Ce01 0(3) . . . . ?
O5 N2 O4 Ce01 66(2) 6_565 . . . ?
O5 N2 O4 O4 62(3) . . . 6_565 ?
O5 N2 O4 O4 128(2) 6_565 . . 6_565 ?
O5 N2 O4 O5 -66(4) . . . 6_565 ?
O5 N2 O4 O2A 25(16) . . . 6_565 ?
O5 N2 O4 O2A 91(16) 6_565 . . 6_565 ?
O5 N2 O5 Ce01 -63(2) 6_565 . . . ?
O5 N2 O5 O4 -127(2) 6_565 . . 6_565 ?
O5 N2 O5 O6A -79(11) 6_565 . . 2_656 ?
O1 N1 O2 Ce01 -176(3) . . . . ?
O1 N1 O6 Ce01 176(3) . . . . ?
O1 N1 O6 O6 -177(32) . . . 2_656 ?
O1 N1 O2A Ce01 179.7(18) . . . . ?
O1 N1 O2A O4 143(8) . . . 6_565 ?
O1 N1 O6A Ce01 -179.7(18) . . . . ?
O1 N1 O6A O5 146(9) . . . 2_656 ?
O2 N1 O6 Ce01 -2(4) . . . . ?
O2 N1 O6 O6 5(33) . . . 2_656 ?
O6 N1 O2 Ce01 2(4) . . . . ?
C7 C2 N3 C6 -103(3) . . . . ?
C7 C2 N3 C1 141(5) . . . . ?
C4 C2 N3 C6 35(4) . . . . ?
C4 C2 N3 C1 -80(6) . . . . ?
O2A N1 O6A Ce01 0.3(19) . . . . ?
O2A N1 O6A O5 -34(9) . . . 2_656 ?
O6A N1 O2A Ce01 -0.3(19) . . . . ?
O6A N1 O2A O4 -37(8) . . . 6_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(1)
2 0.51(1)

####################################################################### 
# 
# 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_2-293K
_database_code_depnum_ccdc_archive 'CCDC 2353483'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;

_vrf_PLAT088_2-293K              
;
PROBLEM:  
Poor Data / Parameter Ratio ....................
                
RESPONSE: 
This problem is mainly caused by the serious disorder of the 
dimethylisopropylammonium cation in the crystal.
;

_vrf_PLAT307_2-293K              
;
PROBLEM:  
Isolated Metal Atom found in Structure (Unusual)
                
RESPONSE: 
This problem is caused by the severe disorder of the 
nitrate ligand in the crystal.
;


_audit_creation_date             2024-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ce N6 O18, 0.021(Rb48), 1.997(C5 H14 N)'
_chemical_formula_sum            'C9.99 H27.95 Ce N8 O18 Rb'
_chemical_formula_weight         773.73
_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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   14.0164(4)
_cell_length_b                   14.0164(4)
_cell_length_c                   14.0164(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2753.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1170
_cell_measurement_temperature    293.0(2)
_cell_measurement_theta_max      20.9960
_cell_measurement_theta_min      2.5050
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    3.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
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    1.866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1531
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.275
_diffrn_reflns_theta_min         2.517
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  55.00   0.50   65.00    --  -20.67  19.00 133.00  146
  2  ω     39.00 102.00   0.50   65.00    --   20.83-155.00 -31.00  126
  3  ω      4.00  30.00   0.50   65.00    --  -20.67 -99.00   0.00   52
  4  ω    -24.00  59.00   0.50   65.00    --  -20.67  19.00-120.00  166
  5  ω     46.00  97.00   0.50   65.00    --   20.83 178.00  90.00  102
  6  ω     52.00  77.00   0.50   65.00    --   20.83 178.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0086610000
_diffrn_orient_matrix_UB_12      0.0493128000
_diffrn_orient_matrix_UB_13      -0.0073928000
_diffrn_orient_matrix_UB_21      -0.0487044000
_diffrn_orient_matrix_UB_22      -0.0099263000
_diffrn_orient_matrix_UB_23      -0.0094818000
_diffrn_orient_matrix_UB_31      -0.0106874000
_diffrn_orient_matrix_UB_32      0.0054938000
_diffrn_orient_matrix_UB_33      0.0491554000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                147
_reflns_number_total             225
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         225
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      0.728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1133P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-O3 = N2-O5 = N2-O4
 1.25 with sigma of 0.02
 C4-C3 = C3-C2
 1.52 with sigma of 0.02
 N5-C6 = N5-C7 = N5-C3
 1.45 with sigma of 0.02
 C6-C7
 2.3 with sigma of 0.04
 C7-C3
 2.3 with sigma of 0.04
 C6-C3
 2.3 with sigma of 0.04
 N5-C4
 2.4 with sigma of 0.04
 N5-C2
 2.4 with sigma of 0.04
 C4-C2
 2.5 with sigma of 0.04
 H7b-H2b
 2.1 with sigma of 0.02
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
3. Restrained planarity
 N2, O3, O4, O5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C2 \\sim C3 \\sim C4 \\sim N5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(O3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim
Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
5. Rigid body (RIGU) restrains
 N2, O3, O4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C2, C3, C4, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N2(0.125) O3(0.125) O4(0.125) O5(0.125) C2(0.0416) H2a(0.0416)
 H2b(0.0416) H2c(0.0416) C3(0.0416) H3(0.0416) C4(0.0416) H4a(0.0416)
 H4b(0.0416) H4c(0.0416) N5(0.0416) H5(0.0416) C6(0.0416) H6a(0.0416)
 H6b(0.0416) H6c(0.0416) C7(0.0416) H7a(0.0416) H7b(0.0416) H7c(0.0416)
7.a Ternary CH refined with riding coordinates:
 C3(H3), N5(H5)
7.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c)
;
_atom_sites_solution_hydrogens   geom
_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
Ce01 Ce 0.5000 1.0000 0.5000 0.0979(9) Uani 1 48 d S T P . .
Rb02 Rb 0.5000 0.5000 0.5000 0.1165(11) Uani 1 48 d S T P . .
N2 N 0.487(4) 0.7840(14) 0.484(3) 0.133(13) Uani 0.125 1 d D U P A -1
O3 O 0.465(5) 0.6981(12) 0.481(4) 0.136(18) Uani 0.125 1 d D U P A -1
O4 O 0.482(5) 0.838(3) 0.412(4) 0.132(15) Uani 0.125 1 d D U P A -1
O5 O 0.513(6) 0.821(3) 0.562(4) 0.138(16) Uani 0.125 1 d D U P A -1
C2 C 0.348(5) 0.821(7) 0.797(6) 0.09(3) Uani 0.0416 1 d D U P B -1
H2A H 0.3204 0.8450 0.8548 0.138 Uiso 0.0416 1 calc R U P B -1
H2B H 0.3891 0.8689 0.7698 0.138 Uiso 0.0416 1 calc DR U P B -1
H2C H 0.3842 0.7647 0.8102 0.138 Uiso 0.0416 1 calc R U P B -1
C3 C 0.269(4) 0.798(6) 0.726(5) 0.11(2) Uani 0.0416 1 d D U P B -1
H3 H 0.2714 0.8421 0.6726 0.129 Uiso 0.0416 1 calc R U P B -1
C4 C 0.172(4) 0.802(10) 0.774(9) 0.12(3) Uani 0.0416 1 d D U P B -1
H4A H 0.1693 0.7563 0.8249 0.173 Uiso 0.0416 1 calc R U P B -1
H4B H 0.1233 0.7887 0.7283 0.173 Uiso 0.0416 1 calc R U P B -1
H4C H 0.1623 0.8651 0.7999 0.173 Uiso 0.0416 1 calc R U P B -1
N5 N 0.276(5) 0.700(5) 0.692(5) 0.12(2) Uani 0.0416 1 d D U P B -1
H5 H 0.2319 0.6556 0.7229 0.140 Uiso 0.0416 1 calc R U P B -1
C6 C 0.262(6) 0.710(7) 0.590(4) 0.11(3) Uani 0.0416 1 d D U P B -1
H6A H 0.2970 0.7642 0.5677 0.160 Uiso 0.0416 1 calc R U P B -1
H6B H 0.1955 0.7181 0.5771 0.160 Uiso 0.0416 1 calc R U P B -1
H6C H 0.2849 0.6534 0.5588 0.160 Uiso 0.0416 1 calc R U P B -1
C7 C 0.375(6) 0.675(8) 0.702(8) 0.12(3) Uani 0.0416 1 d D U P B -1
H7A H 0.3806 0.6155 0.7361 0.183 Uiso 0.0416 1 calc R U P B -1
H7B H 0.4081 0.7239 0.7372 0.183 Uiso 0.0416 1 calc DR U P B -1
H7C H 0.4039 0.6682 0.6403 0.183 Uiso 0.0416 1 calc R U P B -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
Ce01 O4 2.60(5) . ?
Ce01 O5 2.66(5) . ?
Rb02 O3 2.83(2) . ?
N2 O3 1.24(2) . ?
N2 O4 1.27(2) . ?
N2 O5 1.27(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.52(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.52(3) . ?
C3 N5 1.45(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N5 H5 0.9800 . ?
N5 C6 1.44(3) . ?
N5 C7 1.44(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
O4 Ce01 O5 48.7(6) . . ?
O3 N2 O4 122(3) . . ?
O3 N2 O5 120(3) . . ?
O5 N2 O4 118(2) . . ?
N2 O3 Rb02 155(3) . . ?
N2 O4 Ce01 98(3) . . ?
N2 O5 Ce01 95(3) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C2 C3 H3 109.9 . . ?
C2 C3 C4 111(4) . . ?
C4 C3 H3 109.9 . . ?
N5 C3 C2 112(3) . . ?
N5 C3 H3 109.9 . . ?
N5 C3 C4 104(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 N5 H5 114.2 . . ?
C6 N5 C3 103(4) . . ?
C6 N5 H5 114.2 . . ?
C6 N5 C7 105(4) . . ?
C7 N5 C3 105(3) . . ?
C7 N5 H5 114.2 . . ?
N5 C6 H6A 109.5 . . ?
N5 C6 H6B 109.5 . . ?
N5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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
O3 N2 O4 Ce01 167(4) . . . . ?
O3 N2 O5 Ce01 -168(4) . . . . ?
O4 N2 O3 Rb02 120(9) . . . . ?
O4 N2 O5 Ce01 11(5) . . . . ?
O5 N2 O3 Rb02 -61(10) . . . . ?
O5 N2 O4 Ce01 -12(5) . . . . ?
C2 C3 N5 C6 -134(5) . . . . ?
C2 C3 N5 C7 -25(7) . . . . ?
C4 C3 N5 C6 106(6) . . . . ?
C4 C3 N5 C7 -145(7) . . . . ?

_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 1.984
_oxdiff_exptl_absorpt_empirical_full_min 0.646
####################################################################### 
# 
# 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_Sm-293K
_database_code_depnum_ccdc_archive 'CCDC 2353695'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;

_vrf_PLAT088_Sm-293K             
;
PROBLEM:  
 Poor Data / Parameter Ratio ....................
                
RESPONSE: 
This problem is mainly caused by the serious disorder of the 
dimethylisopropylammonium cation in the crystal.
;

_vrf_PLAT307_Sm-293K             
;
PROBLEM:  
 Isolated Metal Atom found in Structure (Unusual)
                
RESPONSE: 
This problem is caused by the severe disorder of the 
nitrate ligand in the crystal.
;

_audit_creation_date             2024-04-28
_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         'N6 O18 Sm, 0.021(Rb48), 2(C5 H14 N)'
_chemical_formula_sum            'C10 H28 N8 O18 Rb Sm'
_chemical_formula_weight         784.19
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   13.9697(2)
_cell_length_b                   13.9697(2)
_cell_length_c                   13.9697(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2726.22(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    293.0(3)
_cell_measurement_theta_max      22.9780
_cell_measurement_theta_min      2.5110
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
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    1.911
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8160
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.990
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  55.00   0.50   30.00    --  -21.01  54.00   8.00  226
  2  ω    -45.00 -19.00   0.50   30.00    --  -21.01 -54.00-135.00   52
  3  ω    -23.00   2.00   0.50   30.00    --   21.17 -54.00-135.00   50
  4  ω    -17.00  31.00   0.50   30.00    --  -21.01 -99.00 150.00   96
  5  ω   -109.00 -43.00   0.50   30.00    --  -21.01 178.00  90.00  132
  6  ω    -14.00  13.00   0.50   30.00    --  -21.01 -99.00   0.00   54
  7  ω    -18.00  33.00   0.50   30.00    --  -21.01 -99.00  30.00  102
  8  ω    -18.00  10.00   0.50   30.00    --   21.17 -99.00  30.00   56
  9  ω    -25.00  42.00   0.50   30.00    --   21.17  19.00-150.00  134
 10  ω     50.00  87.00   0.50   30.00    --   21.17-178.00-120.00   74
 11  ω    -19.00  98.00   0.50   30.00    --   21.17  19.00 -30.00  234
 12  ω     65.00 104.00   0.50   30.00    --   21.17  19.00-150.00   78
 13  ω     36.00  76.00   0.50   30.00    --   21.17 -99.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0420874000
_diffrn_orient_matrix_UB_12      -0.0255237000
_diffrn_orient_matrix_UB_13      0.0123863000
_diffrn_orient_matrix_UB_21      -0.0231909000
_diffrn_orient_matrix_UB_22      -0.0181244000
_diffrn_orient_matrix_UB_23      0.0413812000
_diffrn_orient_matrix_UB_31      -0.0163866000
_diffrn_orient_matrix_UB_32      -0.0399727000
_diffrn_orient_matrix_UB_33      -0.0266977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                173
_reflns_number_total             228
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.111
_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     93
_refine_ls_number_reflns         228
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      0.718
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1326P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1393
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-O3 = N2-O5 = N2-O4
 1.25 with sigma of 0.02
 C4-C3 = C3-C2
 1.52 with sigma of 0.02
 N5-C6 = N5-C7 = N5-C3
 1.45 with sigma of 0.02
 N5-C2
 2.4 with sigma of 0.04
 C6-C7
 2.3 with sigma of 0.04
 C4-C2
 2.5 with sigma of 0.04
 C7-C3
 2.3 with sigma of 0.04
 C6-C3
 2.3 with sigma of 0.04
 N5-C4
 2.4 with sigma of 0.04
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
3. Restrained planarity
 N2, O3, O4, O5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim N5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(N5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim
Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
5. Rigid body (RIGU) restrains
 N5, C2, C3, C4, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, O3, O4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N2(0.125) O3(0.125) O4(0.125) O5(0.125) C2(0.04166) H2A(0.04166)
 H2B(0.04166) H2C(0.04166) C3(0.04166) H3(0.04166) C4(0.04166) H4A(0.04166)
 H4B(0.04166) H4C(0.04166) N5(0.04166) H5(0.04166) C6(0.04166) H6A(0.04166)
 H6B(0.04166) H6C(0.04166) C7(0.04166) H7A(0.04166) H7B(0.04166) H7C(0.04166)
7.a Riding coordinates:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
7.b Ternary CH refined with riding coordinates:
 C3(H3), N5(H5)
;
_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
Sm1 Sm 0.500000 1.000000 0.500000 0.0881(8) Uani 1 48 d S T P . .
Rb2 Rb 0.500000 0.500000 0.500000 0.1019(10) Uani 1 48 d S T P . .
N2 N 0.494(6) 0.7857(14) 0.482(3) 0.120(12) Uani 0.125 1 d D U P A -1
O3 O 0.488(9) 0.6986(11) 0.468(4) 0.12(2) Uani 0.125 1 d D U P A -1
O4 O 0.482(7) 0.845(3) 0.414(4) 0.126(15) Uani 0.125 1 d D U P A -1
O5 O 0.511(9) 0.822(2) 0.563(3) 0.118(14) Uani 0.125 1 d D U P A -1
C2 C 0.353(4) 0.807(9) 0.787(10) 0.11(2) Uani 0.0417 1 d D U P B -1
H2A H 0.409794 0.801065 0.748611 0.165 Uiso 0.0417 1 d R U P B -1
H2B H 0.348454 0.870885 0.811501 0.165 Uiso 0.0417 1 d R U P B -1
H2C H 0.356304 0.762475 0.839411 0.165 Uiso 0.0417 1 d R U P B -1
C3 C 0.265(6) 0.790(5) 0.725(7) 0.11(2) Uani 0.0417 1 d D U P B -1
H3 H 0.258682 0.838287 0.674744 0.134 Uiso 0.0417 1 calc R U P B -1
C4 C 0.176(5) 0.785(14) 0.788(14) 0.10(2) Uani 0.0417 1 d D U P B -1
H4A H 0.172617 0.844496 0.822780 0.153 Uiso 0.0417 1 d R U P B -1
H4B H 0.176677 0.732715 0.831840 0.153 Uiso 0.0417 1 d R U P B -1
H4C H 0.120777 0.780125 0.746850 0.153 Uiso 0.0417 1 d R U P B -1
N5 N 0.272(4) 0.693(6) 0.686(6) 0.12(2) Uani 0.0417 1 d D U P B -1
H5 H 0.229829 0.646586 0.716976 0.141 Uiso 0.0417 1 calc R U P B -1
C6 C 0.254(6) 0.705(11) 0.585(6) 0.12(2) Uani 0.0417 1 d D U P B -1
H6A H 0.266686 0.769956 0.565261 0.176 Uiso 0.0417 1 d R U P B -1
H6B H 0.191066 0.687077 0.563991 0.176 Uiso 0.0417 1 d R U P B -1
H6C H 0.300486 0.663317 0.556621 0.176 Uiso 0.0417 1 d R U P B -1
C7 C 0.373(6) 0.672(9) 0.695(8) 0.12(2) Uani 0.0417 1 d D U P B -1
H7A H 0.414525 0.715126 0.661028 0.176 Uiso 0.0417 1 d R U P B -1
H7B H 0.383685 0.678336 0.762458 0.176 Uiso 0.0417 1 d R U P B -1
H7C H 0.384885 0.607816 0.675168 0.176 Uiso 0.0417 1 d R U P B -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
Sm1 O4 2.50(5) . ?
Sm1 O5 2.65(4) . ?
Rb2 O3 2.815(19) . ?
Rb2 H7C 3.2928 . ?
N2 O3 1.24(2) . ?
N2 O4 1.27(2) . ?
N2 O5 1.26(2) . ?
C2 H2A 0.9599 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9602 . ?
C2 C3 1.52(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.52(3) . ?
C3 N5 1.46(3) . ?
C4 H4A 0.9602 . ?
C4 H4B 0.9601 . ?
C4 H4C 0.9601 . ?
N5 H5 0.9800 . ?
N5 C6 1.44(3) . ?
N5 C7 1.44(2) . ?
C6 H6A 0.9597 . ?
C6 H6B 0.9599 . ?
C6 H6C 0.9599 . ?
C7 H7A 0.9602 . ?
C7 H7B 0.9599 . ?
C7 H7C 0.9600 . ?

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
O4 Sm1 O5 49.4(7) . . ?
O3 Rb2 H7C 68.8 . . ?
O3 N2 O4 121(3) . . ?
O3 N2 O5 123(3) . . ?
O5 N2 O4 116(2) . . ?
N2 O3 Rb2 160(3) . . ?
N2 O4 Sm1 101(3) . . ?
N2 O5 Sm1 94(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 106.9 . . ?
C3 C2 H2C 111.7 . . ?
C2 C3 H3 111.8 . . ?
C4 C3 C2 110(4) . . ?
C4 C3 H3 111.8 . . ?
N5 C3 C2 108(3) . . ?
N5 C3 H3 111.8 . . ?
N5 C3 C4 103(3) . . ?
C3 C4 H4A 107.1 . . ?
C3 C4 H4B 112.9 . . ?
C3 C4 H4C 108.4 . . ?
H4A C4 H4B 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 N5 H5 114.1 . . ?
C6 N5 C3 105(4) . . ?
C6 N5 H5 114.1 . . ?
C6 N5 C7 106(4) . . ?
C7 N5 C3 103(3) . . ?
C7 N5 H5 114.1 . . ?
N5 C6 H6A 110.8 . . ?
N5 C6 H6B 115.0 . . ?
N5 C6 H6C 102.3 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 115.2 . . ?
N5 C7 H7B 103.1 . . ?
N5 C7 H7C 109.9 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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
O3 N2 O4 Sm1 178(6) . . . . ?
O3 N2 O5 Sm1 -179(6) . . . . ?
O4 N2 O3 Rb2 169(19) . . . . ?
O4 N2 O5 Sm1 1(6) . . . . ?
O5 N2 O3 Rb2 -11(20) . . . . ?
O5 N2 O4 Sm1 -1(6) . . . . ?
C2 C3 N5 C6 -131(8) . . . . ?
C2 C3 N5 C7 -20(9) . . . . ?
C4 C3 N5 C6 113(9) . . . . ?
C4 C3 N5 C7 -136(10) . . . . ?

_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 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.433
####################################################################### 
# 
# 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_Nd-293K
_database_code_depnum_ccdc_archive 'CCDC 2353694'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;

_vrf_PLAT088_Nd-293K             
;
PROBLEM:  
 Poor Data / Parameter Ratio ....................
                
RESPONSE: 
This problem is mainly caused by the serious disorder of the 
dimethylisopropylammonium cation in the crystal.
;

_vrf_PLAT307_Nd-293K             
;
PROBLEM:  
 Isolated Metal Atom found in Structure (Unusual)
                
RESPONSE: 
This problem is caused by the severe disorder of the 
nitrate ligand in the crystal.
;

_audit_creation_date             2024-05-04
_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         '1(Nd), N6 O18 Rb, 1.001(C9.995 H27.995 N2)'
_chemical_formula_sum            'C10 H28.02 N8 Nd O18 Rb'
_chemical_formula_weight         778.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNONdRb
_chemical_oxdiff_usercomment     '293 K'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
Rb Rb -0.9393 2.9676 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   14.0073(3)
_cell_length_b                   14.0073(3)
_cell_length_c                   14.0073(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2748.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1345
_cell_measurement_temperature    292.95(10)
_cell_measurement_theta_max      25.8000
_cell_measurement_theta_min      2.5060
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2414
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.296
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  25.00   0.50    1.91    --  -20.52 -99.00-150.00   58
  2  ω    -59.00  60.00   0.50    1.91    --  -20.52  58.00 109.00  238
  3  ω     48.00  95.00   0.50    1.91    --   20.67 178.00   0.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0266357000
_diffrn_orient_matrix_UB_12      0.0334376000
_diffrn_orient_matrix_UB_13      -0.0271181000
_diffrn_orient_matrix_UB_21      -0.0426766000
_diffrn_orient_matrix_UB_22      0.0162231000
_diffrn_orient_matrix_UB_23      -0.0218205000
_diffrn_orient_matrix_UB_31      -0.0056125000
_diffrn_orient_matrix_UB_32      0.0344804000
_diffrn_orient_matrix_UB_33      0.0367248000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                200
_reflns_number_total             221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         221
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0157
_refine_ls_restrained_S_all      0.755
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-O3 = N2-O5 = N2-O4
 1.25 with sigma of 0.02
 C4-C3 = C3-C2
 1.52 with sigma of 0.02
 N5-C6 = N5-C7 = N5-C3
 1.45 with sigma of 0.02
 C6-C7
 2.3 with sigma of 0.04
 C7-C3
 2.3 with sigma of 0.04
 N5-C2
 2.4 with sigma of 0.04
 C4-C2
 2.5 with sigma of 0.04
 C6-C3
 2.3 with sigma of 0.04
 N5-C4
 2.4 with sigma of 0.04
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
3. Restrained planarity
 N2, O3, O4, O5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim N5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
N2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(Nd1A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim
Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
5. Rigid body (RIGU) restrains
 N5, C2, C3, C4, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, O3, O4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Nd1A)=0.02083*(1-FVAR(2))
 Sof(Nd1)=0.02083*FVAR(2)
 Fixed Sof: N2(0.125) O3(0.125) O4(0.125) O5(0.125) C2(0.0417) H2A(0.0417)
 H2B(0.0417) H2C(0.0417) C3(0.0416) H3(0.0416) C4(0.0417) H4A(0.0417)
 H4B(0.0417) H4C(0.0417) N5(0.0417) H5(0.0417) C6(0.0417) H6A(0.0417)
 H6B(0.0417) H6C(0.0417) C7(0.0417) H7A(0.0417) H7B(0.0417) H7C(0.0417)
7.a Riding coordinates:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
7.b Ternary CH refined with riding coordinates:
 C3(H3), N5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Nd1 Nd 0.500000 1.000000 0.500000 0.052(3) Uani 0.63(5) 48 d S T P A 1
Rb2 Rb 0.500000 0.500000 0.500000 0.0852(5) Uani 1 48 d S T P . .
N2 N 0.487(4) 0.7864(7) 0.483(2) 0.100(10) Uani 0.125 1 d D U P A -1
O3 O 0.487(5) 0.6994(4) 0.467(3) 0.124(16) Uani 0.125 1 d D U P A -1
O4 O 0.480(4) 0.8419(18) 0.412(2) 0.105(8) Uani 0.125 1 d D U P A -1
O5 O 0.491(9) 0.8224(18) 0.564(2) 0.105(14) Uani 0.125 1 d D U P A -1
C2 C 0.295(3) 0.866(3) 0.821(5) 0.079(16) Uani 0.0417 1 d D U P B -1
H2A H 0.251471 0.843236 0.868002 0.118 Uiso 0.0417 1 d R U P B -1
H2B H 0.285171 0.932496 0.810662 0.118 Uiso 0.0417 1 d R U P B -1
H2C H 0.358941 0.855096 0.841602 0.118 Uiso 0.0417 1 d R U P B -1
C3 C 0.276(4) 0.814(4) 0.727(5) 0.109(10) Uani 0.0416 1 d D U P B -1
H3 H 0.321394 0.835152 0.678245 0.130 Uiso 0.0416 1 calc R U P B -1
C4 C 0.175(6) 0.827(7) 0.692(7) 0.10(2) Uani 0.0417 1 d D U P B -1
H4A H 0.165335 0.791852 0.634628 0.150 Uiso 0.0417 1 d R U P B -1
H4B H 0.160115 0.892822 0.681198 0.150 Uiso 0.0417 1 d R U P B -1
H4C H 0.133805 0.802582 0.740838 0.150 Uiso 0.0417 1 d R U P B -1
N5 N 0.294(3) 0.714(3) 0.753(3) 0.116(13) Uani 0.0417 1 d D U P B -1
H5 H 0.271173 0.692574 0.815002 0.139 Uiso 0.0417 1 calc R U P B -1
C6 C 0.262(4) 0.660(7) 0.670(7) 0.14(3) Uani 0.0417 1 d D U P B -1
H6A H 0.275103 0.593741 0.675930 0.207 Uiso 0.0417 1 d R U P B -1
H6B H 0.285373 0.683341 0.610690 0.207 Uiso 0.0417 1 d R U P B -1
H6C H 0.194273 0.670221 0.673290 0.207 Uiso 0.0417 1 d R U P B -1
C7 C 0.397(3) 0.712(4) 0.738(5) 0.11(2) Uani 0.0417 1 d D U P B -1
H7A H 0.428731 0.769637 0.754747 0.166 Uiso 0.0417 1 d R U P B -1
H7B H 0.406691 0.698257 0.672227 0.166 Uiso 0.0417 1 d R U P B -1
H7C H 0.421401 0.660587 0.775907 0.166 Uiso 0.0417 1 d R U P B -1
Nd1A Nd 0.500000 1.000000 0.529(2) 0.054(4) Uani 0.062(9) 8 d S TU P . 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
Nd1 N2 3.007(10) . ?
Nd1 O4 2.55(3) . ?
Nd1 O5 2.65(3) . ?
Rb2 O3 2.836(10) . ?
N2 O3 1.238(14) . ?
N2 O4 1.261(18) . ?
N2 O5 1.25(2) . ?
C2 H2A 0.9549 . ?
C2 H2B 0.9549 . ?
C2 H2C 0.9545 . ?
C2 C3 1.52(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.51(3) . ?
C3 N5 1.47(2) . ?
C4 H4A 0.9550 . ?
C4 H4B 0.9548 . ?
C4 H4C 0.9545 . ?
N5 H5 0.9800 . ?
N5 C6 1.45(3) . ?
N5 C7 1.45(2) . ?
C6 H6A 0.9549 . ?
C6 H6B 0.9546 . ?
C6 H6C 0.9547 . ?
C7 H7A 0.9550 . ?
C7 H7B 0.9546 . ?
C7 H7C 0.9549 . ?
Nd1A Nd1A 0.57(4) 81_455 ?
Nd1A Nd1A 0.81(6) 97_676 ?
Nd1A Nd1A 0.57(4) 29_554 ?
Nd1A Nd1A 0.57(4) 177_666 ?
Nd1A Nd1A 0.57(4) 125_666 ?

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
O4 Nd1 N2 24.5(4) . . ?
O4 Nd1 O5 48.9(4) . . ?
O5 Nd1 N2 24.5(4) . . ?
O3 N2 Nd1 173(3) . . ?
O3 N2 O4 118(2) . . ?
O3 N2 O5 124(2) . . ?
O4 N2 Nd1 56.9(17) . . ?
O5 N2 Nd1 61.5(15) . . ?
O5 N2 O4 118.1(11) . . ?
N2 O3 Rb2 160(3) . . ?
N2 O4 Nd1 98.6(19) . . ?
N2 O5 Nd1 94.0(16) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 108.4 . . ?
C3 C2 H2C 110.7 . . ?
C2 C3 H3 110.2 . . ?
C4 C3 C2 113(3) . . ?
C4 C3 H3 110.2 . . ?
N5 C3 C2 103(3) . . ?
N5 C3 H3 110.2 . . ?
N5 C3 C4 111(3) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 111.8 . . ?
C3 C4 H4C 106.8 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 N5 H5 116.6 . . ?
C6 N5 C3 104(4) . . ?
C6 N5 H5 116.6 . . ?
C7 N5 C3 99(3) . . ?
C7 N5 H5 116.6 . . ?
C7 N5 C6 101(3) . . ?
N5 C6 H6A 112.1 . . ?
N5 C6 H6B 114.2 . . ?
N5 C6 H6C 101.8 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 114.5 . . ?
N5 C7 H7B 106.5 . . ?
N5 C7 H7C 107.3 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.4 . . ?
Nd1A Nd1A Nd1A 89.992(12) 125_666 29_554 ?
Nd1A Nd1A Nd1A 44.996(3) 81_455 97_676 ?
Nd1A Nd1A Nd1A 59.996(19) 177_666 29_554 ?
Nd1A Nd1A Nd1A 44.996(3) 177_666 97_676 ?
Nd1A Nd1A Nd1A 60.00(2) 81_455 29_554 ?
Nd1A Nd1A Nd1A 59.996(7) 177_666 125_666 ?
Nd1A Nd1A Nd1A 44.996(12) 125_666 97_676 ?
Nd1A Nd1A Nd1A 89.992(4) 177_666 81_455 ?
Nd1A Nd1A Nd1A 44.996(7) 29_554 97_676 ?
Nd1A Nd1A Nd1A 59.996(8) 125_666 81_455 ?

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
O3 N2 O4 Nd1 -175(4) . . . . ?
O3 N2 O5 Nd1 175(4) . . . . ?
O4 N2 O3 Rb2 175(12) . . . . ?
O4 N2 O5 Nd1 -6(4) . . . . ?
O5 N2 O3 Rb2 -6(13) . . . . ?
O5 N2 O4 Nd1 6(5) . . . . ?
C2 C3 N5 C6 171(4) . . . . ?
C2 C3 N5 C7 -85(4) . . . . ?
C4 C3 N5 C6 50(6) . . . . ?
C4 C3 N5 C7 154(5) . . . . ?

_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 2.088
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_La-293K
_database_code_depnum_ccdc_archive 'CCDC 2353693'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;

_vrf_PLAT088_La-293K             
;
PROBLEM:  
 Poor Data / Parameter Ratio ....................
                
RESPONSE: 
This problem is mainly caused by the serious disorder of the 
dimethylisopropylammonium cation in the crystal.
;

_vrf_PLAT307_La-293K             
;
PROBLEM:  
 Isolated Metal Atom found in Structure (Unusual)
                
RESPONSE: 
This problem is caused by the severe disorder of the 
nitrate ligand in the crystal.
;

_audit_creation_date             2024-04-18
_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         'La N6 O18, 0.021(Rb48), 2(C5 H14 N)'
_chemical_formula_sum            'C9.99 H27.95 La N8 O18 Rb'
_chemical_formula_weight         772.52
_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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   14.06788(19)
_cell_length_b                   14.06788(19)
_cell_length_c                   14.06788(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2784.11(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    293.0(2)
_cell_measurement_theta_max      24.1600
_cell_measurement_theta_min      2.4920
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    3.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1527
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.864
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_temperature      293.0(2)
_diffrn_detector_area_resol_mean 0.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5327
_reflns_number_total             6923
_reflns_special_details          
;
 _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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²+13.2362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(4)
 0.16(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-O3 = N2-O5 = N2-O4
 1.25 with sigma of 0.02
 N5-C6 = N5-C7 = N5-C3
 1.45 with sigma of 0.02
 C6-C7
 2.3 with sigma of 0.02
 C4-C3 = C3-C2
 1.52 with sigma of 0.02
 C7-C3
 2.3 with sigma of 0.02
 N5-C2
 2.4 with sigma of 0.02
 C6-C3
 2.3 with sigma of 0.02
 C4-C2
 2.5 with sigma of 0.02
 N5-C4
 2.4 with sigma of 0.02
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.02
4. Restrained planarity
 N2, O3, O4, O5
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N5 \\sim C2 \\sim C3 \\sim C4 \\sim C6 \\sim C7: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(N5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim
Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
6. Others
 Fixed Sof: N2(0.125) O3(0.125) O4(0.125) O5(0.125) C2(0.04166) H2a(0.04166)
 H2b(0.04166) H2c(0.04166) C3(0.04166) H3(0.04166) C4(0.04166) H4a(0.04166)
 H4b(0.04166) H4c(0.04166) N5(0.04166) H5(0.04166) C6(0.04166) H6a(0.04166)
 H6b(0.04166) H6c(0.04166) C7(0.04166) H7a(0.04166) H7b(0.04166) H7c(0.04166)
7.a Riding coordinates:
 C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c)
7.b Ternary CH refined with riding coordinates:
 C3(H3), N5(H5)
7.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
La01 La 0.500000 1.000000 0.500000 0.0733(13) Uani 1 48 d S T P . .
Rb02 Rb 0.500000 0.500000 0.500000 0.0894(16) Uani 1 48 d S T P . .
N2 N 0.481(19) 0.783(4) 0.487(15) 0.11(6) Uani 0.125 1 d D U P A -1
O3 O 0.462(15) 0.697(2) 0.485(15) 0.12(9) Uani 0.125 1 d D U P A -1
O4 O 0.472(19) 0.834(9) 0.414(14) 0.11(4) Uani 0.125 1 d D U P A -1
O5 O 0.51(3) 0.822(11) 0.563(13) 0.11(7) Uani 0.125 1 d D U P A -1
C2 C 0.29(4) 0.869(15) 0.80(4) 0.10(8) Uani 0.0417 1 d D U P B -1
H2A H 0.358452 0.867661 0.814208 0.151 Uiso 0.0417 1 calc R U P B -1
H2B H 0.256903 0.845099 0.854171 0.151 Uiso 0.0417 1 calc R U P B -1
H2C H 0.272376 0.933390 0.787964 0.151 Uiso 0.0417 1 calc R U P B -1
C3 C 0.271(12) 0.808(19) 0.71(2) 0.11(5) Uani 0.0417 1 d D U P B -1
H3 H 0.312859 0.825711 0.661358 0.132 Uiso 0.0417 1 calc R U P B -1
C4 C 0.17(2) 0.81(2) 0.68(4) 0.11(7) Uani 0.0417 1 d D U P B -1
H4A H 0.154866 0.875149 0.664916 0.172 Uiso 0.0417 1 d R U P B -1
H4B H 0.166566 0.769809 0.630466 0.172 Uiso 0.0417 1 d R U P B -1
H4C H 0.122596 0.791128 0.730616 0.172 Uiso 0.0417 1 d R U P B -1
N5 N 0.293(14) 0.709(16) 0.749(11) 0.12(5) Uani 0.0417 1 d D U P B -1
H5 H 0.262253 0.688256 0.807310 0.142 Uiso 0.0417 1 calc R U P B -1
C6 C 0.274(19) 0.65(3) 0.66(2) 0.12(8) Uani 0.0417 1 d D U P B -1
H6A H 0.214928 0.668994 0.633153 0.180 Uiso 0.0417 1 d R U P B -1
H6B H 0.276588 0.586344 0.675413 0.180 Uiso 0.0417 1 d R U P B -1
H6C H 0.325878 0.671424 0.622973 0.180 Uiso 0.0417 1 d R U P B -1
C7 C 0.396(12) 0.714(18) 0.750(19) 0.13(9) Uani 0.0417 1 d D U P B -1
H7A H 0.409609 0.755147 0.802798 0.193 Uiso 0.0417 1 d R U P B -1
H7B H 0.425829 0.653807 0.759358 0.193 Uiso 0.0417 1 d R U P B -1
H7C H 0.419379 0.742707 0.692488 0.193 Uiso 0.0417 1 d R U P B -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
La01 N2 3.06(6) . ?
La01 O4 2.66(15) . ?
La01 O5 2.65(17) . ?
Rb02 O3 2.83(5) . ?
N2 O3 1.25(9) . ?
N2 O4 1.26(13) . ?
N2 O5 1.26(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.51(16) . ?
C3 H3 0.9800 . ?
C3 C4 1.50(16) . ?
C3 N5 1.51(14) . ?
C4 H4A 0.9601 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N5 H5 0.9800 . ?
N5 C6 1.45(15) . ?
N5 C7 1.44(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9599 . ?

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
O4 La01 N2 24(3) . . ?
O5 La01 N2 24(3) . . ?
O5 La01 O4 48(3) . . ?
O3 N2 La01 172(10) . . ?
O3 N2 O4 121(10) . . ?
O3 N2 O5 121(10) . . ?
O4 N2 La01 60(7) . . ?
O5 N2 La01 59(9) . . ?
O5 N2 O4 118(7) . . ?
N2 O3 Rb02 156(10) . . ?
N2 O4 La01 96(8) . . ?
N2 O5 La01 97(10) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C2 C3 H3 110.7 . . ?
C4 C3 C2 113(10) . . ?
C4 C3 H3 110.7 . . ?
C4 C3 N5 108(10) . . ?
N5 C3 C2 103(10) . . ?
N5 C3 H3 110.7 . . ?
C3 C4 H4A 107.7 . . ?
C3 C4 H4B 103.5 . . ?
C3 C4 H4C 116.9 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 N5 H5 116.8 . . ?
C6 N5 C3 101(10) . . ?
C6 N5 H5 116.8 . . ?
C7 N5 C3 99(10) . . ?
C7 N5 H5 116.8 . . ?
C7 N5 C6 103(10) . . ?
N5 C6 H6A 114.0 . . ?
N5 C6 H6B 112.2 . . ?
N5 C6 H6C 101.9 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 104.1 . . ?
N5 C7 H7B 113.3 . . ?
N5 C7 H7C 110.9 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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
O3 N2 O4 La01 171(20) . . . . ?
O3 N2 O5 La01 -170(20) . . . . ?
O4 N2 O3 Rb02 119(31) . . . . ?
O4 N2 O5 La01 9(23) . . . . ?
O5 N2 O3 Rb02 -62(39) . . . . ?
O5 N2 O4 La01 -9(23) . . . . ?
C2 C3 N5 C6 -179(32) . . . . ?
C2 C3 N5 C7 -74(32) . . . . ?
C4 C3 N5 C6 61(35) . . . . ?
C4 C3 N5 C7 166(33) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(4)
2 0.16(4)

