# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_exp_2457
_database_code_depnum_ccdc_archive 'CCDC 1469993'
_audit_update_record             
;
2016-03-22 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2014-10-21
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C3 H9 Cl2 Mn O4)'
_chemical_formula_sum            'C6 H18 Cl4 Mn2 O8'
_chemical_formula_weight         469.88
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   7.5432(4)
_cell_length_b                   17.4282(6)
_cell_length_c                   6.4639(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.271(5)
_cell_angle_gamma                90.00
_cell_volume                     791.88(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2914
_cell_measurement_temperature    109.1
_cell_measurement_theta_max      29.4689
_cell_measurement_theta_min      3.1171
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6566
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.12
_diffrn_ambient_temperature      109.1
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -72.00  -44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -37.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega    2.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega   -6.00   20.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
  8 omega   -1.00   49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4210 -128.0000   99.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0153899000
_diffrn_orient_matrix_UB_12      -0.0188377000
_diffrn_orient_matrix_UB_13      -0.1022381000
_diffrn_orient_matrix_UB_21      0.0825249000
_diffrn_orient_matrix_UB_22      0.0177202000
_diffrn_orient_matrix_UB_23      -0.0060689000
_diffrn_orient_matrix_UB_31      0.0559219000
_diffrn_orient_matrix_UB_32      -0.0313737000
_diffrn_orient_matrix_UB_33      0.0579726000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1450
_reflns_number_total             1555
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0191P)²+0.6443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0621
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.08837(5) 0.587283(19) 0.18054(6) 0.00967(12) Uani 1 1 d . . .
Cl1 Cl 0.18741(8) 0.50363(3) -0.08971(9) 0.01144(14) Uani 1 1 d . . .
Cl2 Cl -0.06561(8) 0.66477(3) 0.39469(10) 0.01423(15) Uani 1 1 d . . .
O3 O 0.5162(2) 0.74129(9) 0.6797(3) 0.0148(4) Uani 1 1 d . . .
H3 H 0.6307 0.7479 0.7120 0.022 Uiso 1 1 calc R . .
O1 O 0.2536(2) 0.51732(9) 0.4692(3) 0.0099(3) Uani 1 1 d . . .
H1 H 0.2144 0.5097 0.5746 0.015 Uiso 1 1 d R . .
O2 O 0.3744(2) 0.63553(9) 0.3185(3) 0.0123(4) Uani 1 1 d . . .
H2 H 0.4069 0.6784 0.2824 0.018 Uiso 1 1 d R . .
O4 O -0.0042(3) 0.66363(10) -0.0933(3) 0.0220(4) Uani 1 1 d . . .
H4A H -0.0084 0.6529 -0.2236 0.033 Uiso 1 1 d R . .
H4B H -0.0083 0.7119 -0.0856 0.033 Uiso 1 1 d R . .
C1 C 0.4807(3) 0.66236(13) 0.7154(4) 0.0124(5) Uani 1 1 d . . .
H1A H 0.3528 0.6571 0.7156 0.015 Uiso 1 1 calc R . .
H1B H 0.5693 0.6459 0.8590 0.015 Uiso 1 1 calc R . .
C3 C 0.4573(3) 0.52754(13) 0.5613(4) 0.0092(5) Uani 1 1 d . . .
H3A H 0.5045 0.5143 0.7194 0.011 Uiso 1 1 calc R . .
C2 C 0.5029(3) 0.61175(13) 0.5351(4) 0.0097(5) Uani 1 1 d . . .
H2A H 0.6340 0.6156 0.5400 0.012 Uiso 1 1 calc R . .


_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
Mn1 Cl1 2.5849(7) . ?
Mn1 Cl1 2.5093(6) 3_565 ?
Mn1 Cl2 2.5012(7) . ?
Mn1 O1 2.1989(16) . ?
Mn1 O2 2.1821(17) . ?
Mn1 O4 2.1202(17) . ?
Cl1 Mn1 2.5093(6) 3_565 ?
O3 H3 0.8200 . ?
O3 C1 1.436(3) . ?
O1 H1 0.8458 . ?
O1 C3 1.444(3) . ?
O2 H2 0.8455 . ?
O2 C2 1.445(3) . ?
O4 H4A 0.8518 . ?
O4 H4B 0.8438 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.518(3) . ?
C3 C3 1.528(5) 3_666 ?
C3 H3A 0.9800 . ?
C3 C2 1.531(3) . ?
C2 H2A 0.9800 . ?

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
Cl1 Mn1 Cl1 84.49(2) 3_565 . ?
Cl2 Mn1 Cl1 87.62(2) . 3_565 ?
Cl2 Mn1 Cl1 169.94(2) . . ?
O1 Mn1 Cl1 90.86(4) . 3_565 ?
O1 Mn1 Cl1 92.69(5) . . ?
O1 Mn1 Cl2 93.66(5) . . ?
O2 Mn1 Cl1 90.46(5) . . ?
O2 Mn1 Cl1 162.14(5) . 3_565 ?
O2 Mn1 Cl2 98.90(5) . . ?
O2 Mn1 O1 72.23(6) . . ?
O4 Mn1 Cl1 83.00(5) . . ?
O4 Mn1 Cl1 101.94(6) . 3_565 ?
O4 Mn1 Cl2 92.56(5) . . ?
O4 Mn1 O1 165.99(7) . . ?
O4 Mn1 O2 94.40(7) . . ?
Mn1 Cl1 Mn1 95.51(2) 3_565 . ?
C1 O3 H3 109.5 . . ?
Mn1 O1 H1 121.0 . . ?
C3 O1 Mn1 118.18(13) . . ?
C3 O1 H1 108.6 . . ?
Mn1 O2 H2 124.8 . . ?
C2 O2 Mn1 120.13(13) . . ?
C2 O2 H2 111.2 . . ?
Mn1 O4 H4A 124.8 . . ?
Mn1 O4 H4B 125.7 . . ?
H4A O4 H4B 106.7 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 C2 110.8(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
O1 C3 C3 107.1(2) . 3_666 ?
O1 C3 H3A 109.3 . . ?
O1 C3 C2 108.73(18) . . ?
C3 C3 H3A 109.3 3_666 . ?
C3 C3 C2 113.0(2) 3_666 . ?
C2 C3 H3A 109.3 . . ?
O2 C2 C1 110.80(19) . . ?
O2 C2 C3 106.47(18) . . ?
O2 C2 H2A 109.0 . . ?
C1 C2 C3 112.4(2) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C3 C3 -89.0(2) . . . 3_666 ?
Mn1 O1 C3 C2 33.5(2) . . . . ?
Mn1 O2 C2 C1 -89.4(2) . . . . ?
Mn1 O2 C2 C3 33.1(2) . . . . ?
Cl1 Mn1 Cl1 Mn1 0.0 3_565 . . 3_565 ?
Cl1 Mn1 O1 C3 161.44(14) 3_565 . . . ?
Cl1 Mn1 O1 C3 76.91(14) . . . . ?
Cl1 Mn1 O2 C2 -32.3(3) 3_565 . . . ?
Cl1 Mn1 O2 C2 -105.58(15) . . . . ?
Cl2 Mn1 Cl1 Mn1 -38.51(14) . . . 3_565 ?
Cl2 Mn1 O1 C3 -110.89(14) . . . . ?
Cl2 Mn1 O2 C2 78.11(15) . . . . ?
O3 C1 C2 O2 -58.4(2) . . . . ?
O3 C1 C2 C3 -177.37(18) . . . . ?
O1 Mn1 Cl1 Mn1 90.60(4) . . . 3_565 ?
O1 Mn1 O2 C2 -12.90(15) . . . . ?
O1 C3 C2 O2 -40.1(2) . . . . ?
O1 C3 C2 C1 81.4(2) . . . . ?
O2 Mn1 Cl1 Mn1 162.84(5) . . . 3_565 ?
O2 Mn1 O1 C3 -12.72(14) . . . . ?
O4 Mn1 Cl1 Mn1 -102.78(6) . . . 3_565 ?
O4 Mn1 O1 C3 5.3(4) . . . . ?
O4 Mn1 O2 C2 171.41(16) . . . . ?
C3 C3 C2 O2 78.7(3) 3_666 . . . ?
C3 C3 C2 C1 -159.8(2) 3_666 . . . ?

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2211186'
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H38 Cl4 O20 Sc2'
_chemical_formula_weight         734.14

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'
Cl Cl 0.1484 0.1585 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6230(6)
_cell_length_b                   9.6669(9)
_cell_length_c                   9.8696(8)
_cell_angle_alpha                77.848(7)
_cell_angle_beta                 80.556(7)
_cell_angle_gamma                77.706(8)
_cell_volume                     689.26(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    4694
_cell_measurement_theta_min      2.1060
_cell_measurement_theta_max      30.0530

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.964
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.72309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.682
_oxdiff_exptl_absorpt_empirical_full_max 1.586
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9172
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         30.758
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3601
_reflns_number_gt                2997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3601
_refine_ls_number_parameters     211
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sc1 Sc 0.49432(5) 0.35952(4) 0.63871(4) 0.01320(12) Uani 1 1 d . . . . .
Cl1 Cl 0.16052(7) 0.40162(6) 0.67577(5) 0.02445(15) Uani 1 1 d . . . . .
Cl2 Cl 0.27246(8) -0.04543(7) 0.92843(6) 0.02772(16) Uani 1 1 d . . . . .
O1 O 0.50853(19) 0.57543(15) 0.57679(13) 0.0150(3) Uani 1 1 d . . . . .
O2 O 0.4961(2) 0.45359(16) 0.82982(15) 0.0165(3) Uani 1 1 d . . . . .
H2 H 0.423(4) 0.441(3) 0.895(3) 0.020 Uiso 1 1 d . U . . .
O3 O 0.7551(2) 0.55977(18) 0.95480(15) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.811(4) 0.489(3) 0.965(3) 0.022 Uiso 1 1 d . U . . .
O4 O 0.9317(2) 0.76786(17) 0.76785(16) 0.0210(3) Uani 1 1 d . . . . .
H4 H 0.957(4) 0.744(3) 0.850(3) 0.025 Uiso 1 1 d . U . . .
O5 O 0.7637(2) 0.94329(16) 0.55842(16) 0.0178(3) Uani 1 1 d . . . . .
H5 H 0.826(4) 0.945(3) 0.492(3) 0.021 Uiso 1 1 d . U . . .
O6 O 0.4950(2) 0.83437(16) 0.45525(14) 0.0158(3) Uani 1 1 d . . . . .
H6 H 0.407(4) 0.899(3) 0.440(2) 0.019 Uiso 1 1 d . U . . .
O7 O 0.5197(2) 0.17457(17) 0.81087(15) 0.0221(3) Uani 1 1 d D . . . .
H7A H 0.434(3) 0.115(3) 0.836(2) 0.027 Uiso 1 1 d D U . . .
H7B H 0.587(3) 0.153(3) 0.889(2) 0.027 Uiso 1 1 d D U . . .
O8 O 0.7867(2) 0.30607(19) 0.61121(17) 0.0248(4) Uani 1 1 d D . . . .
H8A H 0.851(3) 0.224(2) 0.653(2) 0.030 Uiso 1 1 d D U . . .
H8B H 0.846(3) 0.371(2) 0.555(2) 0.030 Uiso 1 1 d D U . . .
C1 C 0.4481(3) 0.6739(2) 0.66984(19) 0.0142(4) Uani 1 1 d . . . . .
H1A H 0.3127 0.6952 0.6834 0.017 Uiso 1 1 calc R U . . .
C2 C 0.5167(3) 0.6019(2) 0.8097(2) 0.0144(4) Uani 1 1 d . . . . .
H2A H 0.4391 0.6480 0.8860 0.017 Uiso 1 1 calc R U . . .
C3 C 0.7134(3) 0.6073(2) 0.81386(19) 0.0154(4) Uani 1 1 d . . . . .
H3A H 0.7929 0.5423 0.7531 0.018 Uiso 1 1 calc R U . . .
C4 C 0.7500(3) 0.7592(2) 0.76344(19) 0.0149(4) Uani 1 1 d . . . . .
H4A H 0.6670 0.8258 0.8210 0.018 Uiso 1 1 calc R U . . .
C5 C 0.7153(3) 0.8050(2) 0.6119(2) 0.0148(4) Uani 1 1 d . . . . .
H5A H 0.7915 0.7334 0.5564 0.018 Uiso 1 1 calc R U . . .
C6 C 0.5183(3) 0.8120(2) 0.60113(19) 0.0139(4) Uani 1 1 d . . . . .
H6A H 0.4433 0.8943 0.6432 0.017 Uiso 1 1 calc R U . . .
O9 O 0.9495(2) 0.29121(18) 0.97293(17) 0.0244(4) Uani 1 1 d D . . . .
H9A H 1.045(3) 0.284(3) 0.905(2) 0.029 Uiso 1 1 d D U . . .
H9B H 0.890(3) 0.214(2) 0.984(3) 0.029 Uiso 1 1 d D U . . .
O10 O 0.9839(2) 0.94733(17) 0.31113(16) 0.0221(3) Uani 1 1 d D . . . .
H10A H 0.920(3) 0.958(3) 0.237(2) 0.027 Uiso 1 1 d D U . . .
H10B H 1.031(3) 1.031(2) 0.304(2) 0.027 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.0686(14) . ?
Sc1 O1 2.0894(13) 2_666 ?
Sc1 O8 2.1631(16) . ?
Sc1 O7 2.1915(15) . ?
Sc1 O6 2.2410(15) 2_666 ?
Sc1 O2 2.2628(15) . ?
Sc1 Cl1 2.4679(7) . ?
Sc1 Sc1 3.4311(8) 2_666 ?
O1 C1 1.416(2) . ?
O1 Sc1 2.0894(13) 2_666 ?
O2 C2 1.444(2) . ?
O2 H2 0.79(3) . ?
O3 C3 1.436(2) . ?
O3 H3 0.72(3) . ?
O4 C4 1.414(3) . ?
O4 H4 0.84(3) . ?
O5 C5 1.432(2) . ?
O5 H5 0.75(3) . ?
O6 C6 1.445(2) . ?
O6 Sc1 2.2410(15) 2_666 ?
O6 H6 0.82(3) . ?
O7 H7A 0.930(16) . ?
O7 H7B 0.957(15) . ?
O8 H8A 0.895(16) . ?
O8 H8B 0.893(16) . ?
C1 C6 1.527(3) . ?
C1 C2 1.530(3) . ?
C1 H1A 1.0000 . ?
C2 C3 1.519(3) . ?
C2 H2A 1.0000 . ?
C3 C4 1.517(3) . ?
C3 H3A 1.0000 . ?
C4 C5 1.518(3) . ?
C4 H4A 1.0000 . ?
C5 C6 1.509(3) . ?
C5 H5A 1.0000 . ?
C6 H6A 1.0000 . ?
O9 H9A 0.907(15) . ?
O9 H9B 0.926(16) . ?
O10 H10A 0.917(15) . ?
O10 H10B 0.935(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 O1 68.79(6) . 2_666 ?
O1 Sc1 O8 89.66(6) . . ?
O1 Sc1 O8 90.97(6) 2_666 . ?
O1 Sc1 O7 145.08(6) . . ?
O1 Sc1 O7 145.12(6) 2_666 . ?
O8 Sc1 O7 83.28(6) . . ?
O1 Sc1 O6 139.68(5) . 2_666 ?
O1 Sc1 O6 71.28(5) 2_666 2_666 ?
O8 Sc1 O6 85.65(6) . 2_666 ?
O7 Sc1 O6 73.99(6) . 2_666 ?
O1 Sc1 O2 71.08(5) . . ?
O1 Sc1 O2 139.80(6) 2_666 . ?
O8 Sc1 O2 91.05(6) . . ?
O7 Sc1 O2 74.89(6) . . ?
O6 Sc1 O2 148.87(5) 2_666 . ?
O1 Sc1 Cl1 94.51(4) . . ?
O1 Sc1 Cl1 90.63(4) 2_666 . ?
O8 Sc1 Cl1 175.83(5) . . ?
O7 Sc1 Cl1 93.21(5) . . ?
O6 Sc1 Cl1 91.22(5) 2_666 . ?
O2 Sc1 Cl1 90.21(4) . . ?
O1 Sc1 Sc1 34.59(4) . 2_666 ?
O1 Sc1 Sc1 34.20(4) 2_666 2_666 ?
O8 Sc1 Sc1 90.39(5) . 2_666 ?
O7 Sc1 Sc1 173.67(5) . 2_666 ?
O6 Sc1 Sc1 105.32(4) 2_666 2_666 ?
O2 Sc1 Sc1 105.65(4) . 2_666 ?
Cl1 Sc1 Sc1 93.10(2) . 2_666 ?
C1 O1 Sc1 121.63(11) . . ?
C1 O1 Sc1 121.78(11) . 2_666 ?
Sc1 O1 Sc1 111.21(6) . 2_666 ?
C2 O2 Sc1 118.21(11) . . ?
C2 O2 H2 107(2) . . ?
Sc1 O2 H2 120(2) . . ?
C3 O3 H3 112(2) . . ?
C4 O4 H4 110.5(19) . . ?
C5 O5 H5 113(2) . . ?
C6 O6 Sc1 118.06(12) . 2_666 ?
C6 O6 H6 108.8(16) . . ?
Sc1 O6 H6 114.4(18) 2_666 . ?
Sc1 O7 H7A 121.8(15) . . ?
Sc1 O7 H7B 131.0(15) . . ?
H7A O7 H7B 104.7(17) . . ?
Sc1 O8 H8A 124.0(17) . . ?
Sc1 O8 H8B 117.0(17) . . ?
H8A O8 H8B 119(2) . . ?
O1 C1 C6 107.01(15) . . ?
O1 C1 C2 107.59(15) . . ?
C6 C1 C2 114.40(17) . . ?
O1 C1 H1A 109.2 . . ?
C6 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
O2 C2 C3 109.30(16) . . ?
O2 C2 C1 105.47(15) . . ?
C3 C2 C1 113.89(16) . . ?
O2 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
O3 C3 C4 108.51(16) . . ?
O3 C3 C2 109.33(16) . . ?
C4 C3 C2 111.19(17) . . ?
O3 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
O4 C4 C3 112.44(16) . . ?
O4 C4 C5 107.12(16) . . ?
C3 C4 C5 107.95(16) . . ?
O4 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
O5 C5 C6 110.11(16) . . ?
O5 C5 C4 108.96(16) . . ?
C6 C5 C4 109.96(16) . . ?
O5 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
O6 C6 C5 108.58(16) . . ?
O6 C6 C1 105.84(15) . . ?
C5 C6 C1 114.14(16) . . ?
O6 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 . . ?
H9A O9 H9B 110.8(19) . . ?
H10A O10 H10B 108.6(18) . . ?

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
Sc1 O1 C1 C6 167.09(12) . . . . ?
Sc1 O1 C1 C6 -41.08(19) 2_666 . . . ?
Sc1 O1 C1 C2 43.7(2) . . . . ?
Sc1 O1 C1 C2 -164.45(12) 2_666 . . . ?
Sc1 O2 C2 C3 -97.88(15) . . . . ?
Sc1 O2 C2 C1 24.94(18) . . . . ?
O1 C1 C2 O2 -39.9(2) . . . . ?
C6 C1 C2 O2 -158.61(15) . . . . ?
O1 C1 C2 C3 80.0(2) . . . . ?
C6 C1 C2 C3 -38.8(2) . . . . ?
O2 C2 C3 O3 -72.13(19) . . . . ?
C1 C2 C3 O3 170.21(16) . . . . ?
O2 C2 C3 C4 168.08(15) . . . . ?
C1 C2 C3 C4 50.4(2) . . . . ?
O3 C3 C4 O4 59.0(2) . . . . ?
C2 C3 C4 O4 179.25(15) . . . . ?
O3 C3 C4 C5 176.92(16) . . . . ?
C2 C3 C4 C5 -62.8(2) . . . . ?
O4 C4 C5 O5 -53.8(2) . . . . ?
C3 C4 C5 O5 -175.14(16) . . . . ?
O4 C4 C5 C6 -174.59(16) . . . . ?
C3 C4 C5 C6 64.1(2) . . . . ?
Sc1 O6 C6 C5 94.04(16) 2_666 . . . ?
Sc1 O6 C6 C1 -28.91(19) 2_666 . . . ?
O5 C5 C6 O6 68.5(2) . . . . ?
C4 C5 C6 O6 -171.47(16) . . . . ?
O5 C5 C6 C1 -173.75(15) . . . . ?
C4 C5 C6 C1 -53.7(2) . . . . ?
O1 C1 C6 O6 41.03(19) . . . . ?
C2 C1 C6 O6 160.09(16) . . . . ?
O1 C1 C6 C5 -78.32(19) . . . . ?
C2 C1 C6 C5 40.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O3 0.79(3) 1.84(3) 2.618(2) 172(3) 2_667
O3 H3 O9 0.72(3) 1.97(3) 2.687(2) 173(3) .
O4 H4 O9 0.84(3) 1.93(3) 2.760(2) 169(3) 2_767
O5 H5 O10 0.75(3) 1.98(3) 2.724(2) 177(3) .
O6 H6 O5 0.82(3) 1.78(3) 2.586(2) 164(3) 2_676
O7 H7A Cl2 0.930(16) 2.147(17) 3.0613(17) 168(2) .
O7 H7B Cl2 0.957(15) 2.203(17) 3.1356(16) 165(2) 2_657
O8 H8A O10 0.895(16) 1.862(18) 2.733(2) 164(2) 2_766
O8 H8B Cl1 0.893(16) 2.94(3) 3.3680(18) 110.9(19) 1_655
O8 H8B Cl1 0.893(16) 2.809(18) 3.5930(18) 147(2) 2_666
O9 H9A Cl1 0.907(15) 2.42(2) 3.1927(17) 143(2) 1_655
O9 H9B Cl2 0.926(16) 2.207(16) 3.1070(18) 164(2) 2_657
O10 H10A Cl2 0.917(15) 2.285(18) 3.1767(17) 164(2) 2_666
O10 H10B O4 0.935(16) 1.990(19) 2.879(2) 158(2) 2_776
O10 H10B O5 0.935(16) 2.32(2) 2.955(2) 125(2) 2_776

_refine_diff_density_max         1.043
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2235571'
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H28 N4 O26 Sr2'
_chemical_formula_weight         819.62

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8279(4)
_cell_length_b                   10.1090(5)
_cell_length_c                   10.3366(5)
_cell_angle_alpha                95.828(4)
_cell_angle_beta                 107.386(5)
_cell_angle_gamma                97.158(4)
_cell_volume                     668.27(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    5819
_cell_measurement_theta_min      2.6750
_cell_measurement_theta_max      30.1010

_exptl_crystal_description       rod-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_F_000             412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.112
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.58009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.669
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9372
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.705
_diffrn_reflns_theta_max         30.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3533
_reflns_number_gt                3079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3533
_refine_ls_number_parameters     219
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Sr1 Sr 0.81689(3) 0.24358(2) 0.25849(2) 0.01181(7) Uani 1 1 d . . . . .
O1 O 0.5530(2) 0.40944(16) 0.26234(17) 0.0180(4) Uani 1 1 d D . . . .
H1 H 0.435(3) 0.390(3) 0.226(3) 0.022 Uiso 1 1 d D U . . .
O2 O 0.2709(2) 0.60361(15) 0.23719(15) 0.0153(3) Uani 1 1 d . . . . .
H2 H 0.2601 0.6339 0.1652 0.023 Uiso 1 1 calc R U . . .
O3 O 0.4464(2) 0.85959(15) 0.40040(16) 0.0153(3) Uani 1 1 d . . . . .
H3 H 0.4489 0.9343 0.3760 0.023 Uiso 1 1 calc R U . . .
O4 O 0.8145(2) 0.79261(17) 0.57085(15) 0.0161(3) Uani 1 1 d D . . . .
H4 H 0.725(3) 0.828(2) 0.591(3) 0.019 Uiso 1 1 d D U . . .
O5 O 1.1350(2) 0.75307(16) 0.48558(15) 0.0145(3) Uani 1 1 d D . . . .
H5 H 1.230(3) 0.774(2) 0.457(2) 0.017 Uiso 1 1 d D U . . .
O6 O 0.9634(2) 0.49265(15) 0.31869(16) 0.0141(3) Uani 1 1 d D . . . .
H6 H 1.046(3) 0.535(2) 0.293(2) 0.017 Uiso 1 1 d D U . . .
O7 O 0.4728(2) 0.09958(15) 0.28836(15) 0.0170(3) Uani 1 1 d . . . . .
O8 O 0.4522(2) 0.12115(16) 0.07746(15) 0.0184(3) Uani 1 1 d . . . . .
O9 O 0.2131(3) -0.01515(17) 0.11883(17) 0.0252(4) Uani 1 1 d . . . . .
O10 O 1.1294(2) 0.28478(16) 0.15955(16) 0.0175(3) Uani 1 1 d . . . . .
O11 O 0.8340(3) 0.30627(17) 0.01540(16) 0.0201(4) Uani 1 1 d . . . . .
O12 O 1.1192(3) 0.3445(2) -0.03797(19) 0.0368(5) Uani 1 1 d . . . . .
O13 O 0.8428(3) -0.00539(17) 0.18844(16) 0.0184(4) Uani 1 1 d D . . . .
H13A H 0.749(3) -0.048(2) 0.1075(19) 0.022 Uiso 1 1 d D U . . .
H13B H 0.976(2) -0.003(2) 0.187(2) 0.022 Uiso 1 1 d D U . . .
N1 N 0.3747(3) 0.06714(18) 0.15946(19) 0.0160(4) Uani 1 1 d . . . . .
N2 N 1.0293(3) 0.31252(19) 0.04320(19) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.6187(3) 0.5500(2) 0.2682(2) 0.0121(4) Uani 1 1 d . . . . .
H1A H 0.6164 0.5702 0.1770 0.015 Uiso 1 1 calc R U . . .
C2 C 0.4824(3) 0.6342(2) 0.3232(2) 0.0122(4) Uani 1 1 d . . . . .
H2A H 0.4874 0.6113 0.4139 0.015 Uiso 1 1 calc R U . . .
C3 C 0.5699(3) 0.7838(2) 0.3406(2) 0.0112(4) Uani 1 1 d . . . . .
H3A H 0.5615 0.8097 0.2504 0.013 Uiso 1 1 calc R U . . .
C4 C 0.7964(3) 0.8164(2) 0.4336(2) 0.0125(4) Uani 1 1 d . . . . .
H4A H 0.8498 0.9113 0.4353 0.015 Uiso 1 1 calc R U . . .
C5 C 0.9332(3) 0.7287(2) 0.3834(2) 0.0118(4) Uani 1 1 d . . . . .
H5A H 0.9453 0.7522 0.2962 0.014 Uiso 1 1 calc R U . . .
C6 C 0.8412(3) 0.5801(2) 0.3660(2) 0.0120(4) Uani 1 1 d . . . . .
H6A H 0.8376 0.5591 0.4558 0.014 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O6 2.5317(15) . ?
Sr1 O5 2.5627(15) 2_766 ?
Sr1 O13 2.5899(17) . ?
Sr1 O1 2.6157(16) . ?
Sr1 O10 2.6346(16) . ?
Sr1 O11 2.6850(16) . ?
Sr1 O8 2.6855(16) . ?
Sr1 O4 2.6998(15) 2_766 ?
Sr1 O7 2.7213(16) . ?
Sr1 N2 3.087(2) . ?
Sr1 N1 3.128(2) . ?
Sr1 H13B 2.95(2) . ?
O1 C1 1.426(3) . ?
O1 H1 0.767(16) . ?
O2 C2 1.427(2) . ?
O2 H2 0.8200 . ?
O3 C3 1.434(3) . ?
O3 H3 0.8200 . ?
O4 C4 1.434(2) . ?
O4 Sr1 2.6997(15) 2_766 ?
O4 H4 0.813(16) . ?
O5 C5 1.438(2) . ?
O5 Sr1 2.5627(15) 2_766 ?
O5 H5 0.805(16) . ?
O6 C6 1.434(3) . ?
O6 H6 0.791(16) . ?
O7 N1 1.286(2) . ?
O8 N1 1.260(2) . ?
O9 N1 1.228(2) . ?
O10 N2 1.272(2) . ?
O11 N2 1.269(2) . ?
O12 N2 1.224(3) . ?
O13 H13A 0.912(15) . ?
O13 H13B 0.912(16) . ?
C1 C6 1.526(3) . ?
C1 C2 1.527(3) . ?
C1 H1A 0.9800 . ?
C2 C3 1.527(3) . ?
C2 H2A 0.9800 . ?
C3 C4 1.531(3) . ?
C3 H3A 0.9800 . ?
C4 C5 1.527(3) . ?
C4 H4A 0.9800 . ?
C5 C6 1.524(3) . ?
C5 H5A 0.9800 . ?
C6 H6A 0.9800 . ?

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
O6 Sr1 O5 86.27(5) . 2_766 ?
O6 Sr1 O13 152.66(6) . . ?
O5 Sr1 O13 100.69(5) 2_766 . ?
O6 Sr1 O1 62.99(5) . . ?
O5 Sr1 O1 85.90(5) 2_766 . ?
O13 Sr1 O1 143.25(5) . . ?
O6 Sr1 O10 72.82(5) . . ?
O5 Sr1 O10 123.35(5) 2_766 . ?
O13 Sr1 O10 81.45(5) . . ?
O1 Sr1 O10 124.90(5) . . ?
O6 Sr1 O11 78.42(5) . . ?
O5 Sr1 O11 164.21(5) 2_766 . ?
O13 Sr1 O11 91.40(5) . . ?
O1 Sr1 O11 90.48(5) . . ?
O10 Sr1 O11 48.17(5) . . ?
O6 Sr1 O8 128.77(5) . . ?
O5 Sr1 O8 118.25(5) 2_766 . ?
O13 Sr1 O8 70.98(5) . . ?
O1 Sr1 O8 74.09(5) . . ?
O10 Sr1 O8 115.76(5) . . ?
O11 Sr1 O8 75.20(5) . . ?
O6 Sr1 O4 85.58(5) . 2_766 ?
O5 Sr1 O4 60.43(5) 2_766 2_766 ?
O13 Sr1 O4 75.41(5) . 2_766 ?
O1 Sr1 O4 135.84(5) . 2_766 ?
O10 Sr1 O4 65.82(5) . 2_766 ?
O11 Sr1 O4 113.95(5) . 2_766 ?
O8 Sr1 O4 145.43(5) . 2_766 ?
O6 Sr1 O7 131.30(5) . . ?
O5 Sr1 O7 70.90(5) 2_766 . ?
O13 Sr1 O7 75.48(5) . . ?
O1 Sr1 O7 72.71(5) . . ?
O10 Sr1 O7 155.13(5) . . ?
O11 Sr1 O7 122.55(5) . . ?
O8 Sr1 O7 47.49(5) . . ?
O4 Sr1 O7 115.89(5) 2_766 . ?
O6 Sr1 N2 73.66(5) . . ?
O5 Sr1 N2 145.61(5) 2_766 . ?
O13 Sr1 N2 86.65(5) . . ?
O1 Sr1 N2 108.17(5) . . ?
O10 Sr1 N2 24.05(5) . . ?
O11 Sr1 N2 24.13(5) . . ?
O8 Sr1 N2 95.97(5) . . ?
O4 Sr1 N2 89.87(5) 2_766 . ?
O7 Sr1 N2 142.75(5) . . ?
O6 Sr1 N1 136.42(5) . . ?
O5 Sr1 N1 95.04(5) 2_766 . ?
O13 Sr1 N1 69.81(5) . . ?
O1 Sr1 N1 73.63(5) . . ?
O10 Sr1 N1 135.91(5) . . ?
O11 Sr1 N1 98.67(5) . . ?
O8 Sr1 N1 23.47(4) . . ?
O4 Sr1 N1 132.34(5) 2_766 . ?
O7 Sr1 N1 24.14(4) . . ?
N2 Sr1 N1 118.81(5) . . ?
O6 Sr1 H13B 135.3(4) . . ?
O5 Sr1 H13B 102.9(5) 2_766 . ?
O13 Sr1 H13B 17.4(3) . . ?
O1 Sr1 H13B 159.4(4) . . ?
O10 Sr1 H13B 65.6(4) . . ?
O11 Sr1 H13B 85.7(5) . . ?
O8 Sr1 H13B 85.3(4) . . ?
O4 Sr1 H13B 63.3(4) 2_766 . ?
O7 Sr1 H13B 92.4(4) . . ?
N2 Sr1 H13B 75.0(4) . . ?
N1 Sr1 H13B 86.9(3) . . ?
C1 O1 Sr1 119.10(13) . . ?
C1 O1 H1 111(2) . . ?
Sr1 O1 H1 123(2) . . ?
C2 O2 H2 109.5 . . ?
C3 O3 H3 109.5 . . ?
C4 O4 Sr1 120.16(12) . 2_766 ?
C4 O4 H4 105.9(18) . . ?
Sr1 O4 H4 127.2(18) 2_766 . ?
C5 O5 Sr1 122.42(12) . 2_766 ?
C5 O5 H5 114.7(18) . . ?
Sr1 O5 H5 122.5(18) 2_766 . ?
C6 O6 Sr1 117.49(12) . . ?
C6 O6 H6 109.8(19) . . ?
Sr1 O6 H6 129.0(19) . . ?
N1 O7 Sr1 95.95(12) . . ?
N1 O8 Sr1 98.40(12) . . ?
N2 O10 Sr1 98.35(12) . . ?
N2 O11 Sr1 96.00(11) . . ?
Sr1 O13 H13A 116.0(16) . . ?
Sr1 O13 H13B 104.6(16) . . ?
H13A O13 H13B 111.6(19) . . ?
O9 N1 O8 121.71(19) . . ?
O9 N1 O7 120.73(19) . . ?
O8 N1 O7 117.54(18) . . ?
O9 N1 Sr1 172.24(15) . . ?
O8 N1 Sr1 58.13(11) . . ?
O7 N1 Sr1 59.90(10) . . ?
O12 N2 O11 121.73(19) . . ?
O12 N2 O10 120.8(2) . . ?
O11 N2 O10 117.42(18) . . ?
O12 N2 Sr1 177.14(17) . . ?
O11 N2 Sr1 59.87(10) . . ?
O10 N2 Sr1 57.60(10) . . ?
O1 C1 C6 105.42(16) . . ?
O1 C1 C2 111.48(18) . . ?
C6 C1 C2 109.78(17) . . ?
O1 C1 H1A 110.0 . . ?
C6 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O2 C2 C1 111.10(17) . . ?
O2 C2 C3 112.02(16) . . ?
C1 C2 C3 109.79(18) . . ?
O2 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
C3 C2 H2A 107.9 . . ?
O3 C3 C2 108.42(17) . . ?
O3 C3 C4 108.83(17) . . ?
C2 C3 C4 111.86(17) . . ?
O3 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
O4 C4 C5 106.65(16) . . ?
O4 C4 C3 111.43(17) . . ?
C5 C4 C3 111.63(17) . . ?
O4 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
O5 C5 C6 108.93(16) . . ?
O5 C5 C4 107.81(16) . . ?
C6 C5 C4 110.14(17) . . ?
O5 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
O6 C6 C5 112.63(17) . . ?
O6 C6 C1 109.10(17) . . ?
C5 C6 C1 111.54(17) . . ?
O6 C6 H6A 107.8 . . ?
C5 C6 H6A 107.8 . . ?
C1 C6 H6A 107.8 . . ?

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
Sr1 O8 N1 O9 -170.87(17) . . . . ?
Sr1 O8 N1 O7 8.00(19) . . . . ?
Sr1 O7 N1 O9 171.03(17) . . . . ?
Sr1 O7 N1 O8 -7.86(19) . . . . ?
Sr1 O11 N2 O12 -177.2(2) . . . . ?
Sr1 O11 N2 O10 2.45(19) . . . . ?
Sr1 O10 N2 O12 177.2(2) . . . . ?
Sr1 O10 N2 O11 -2.5(2) . . . . ?
Sr1 O1 C1 C6 -39.3(2) . . . . ?
Sr1 O1 C1 C2 -158.40(12) . . . . ?
O1 C1 C2 O2 -60.8(2) . . . . ?
C6 C1 C2 O2 -177.25(16) . . . . ?
O1 C1 C2 C3 174.70(16) . . . . ?
C6 C1 C2 C3 58.3(2) . . . . ?
O2 C2 C3 O3 59.7(2) . . . . ?
C1 C2 C3 O3 -176.40(15) . . . . ?
O2 C2 C3 C4 179.67(17) . . . . ?
C1 C2 C3 C4 -56.4(2) . . . . ?
Sr1 O4 C4 C5 37.4(2) 2_766 . . . ?
Sr1 O4 C4 C3 159.44(13) 2_766 . . . ?
O3 C3 C4 O4 55.2(2) . . . . ?
C2 C3 C4 O4 -64.6(2) . . . . ?
O3 C3 C4 C5 174.33(16) . . . . ?
C2 C3 C4 C5 54.6(2) . . . . ?
Sr1 O5 C5 C6 -72.70(19) 2_766 . . . ?
Sr1 O5 C5 C4 46.8(2) 2_766 . . . ?
O4 C4 C5 O5 -50.6(2) . . . . ?
C3 C4 C5 O5 -172.53(16) . . . . ?
O4 C4 C5 C6 68.1(2) . . . . ?
C3 C4 C5 C6 -53.8(2) . . . . ?
Sr1 O6 C6 C5 -173.49(12) . . . . ?
Sr1 O6 C6 C1 -49.07(19) . . . . ?
O5 C5 C6 O6 -62.0(2) . . . . ?
C4 C5 C6 O6 179.90(16) . . . . ?
O5 C5 C6 C1 174.89(17) . . . . ?
C4 C5 C6 C1 56.8(2) . . . . ?
O1 C1 C6 O6 55.2(2) . . . . ?
C2 C1 C6 O6 175.43(16) . . . . ?
O1 C1 C6 C5 -179.70(17) . . . . ?
C2 C1 C6 C5 -59.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O10 0.767(16) 2.100(18) 2.840(2) 162(3) 1_455
O2 H2 O11 0.82 1.97 2.773(2) 167.0 2_665
O3 H3 O7 0.82 1.99 2.801(2) 169.0 1_565
O4 H4 O7 0.813(16) 2.230(18) 3.012(2) 161(2) 2_666
O5 H5 O3 0.805(16) 1.889(17) 2.683(2) 168(3) 1_655
O6 H6 O2 0.791(16) 1.875(17) 2.653(2) 168(3) 1_655
O13 H13A O8 0.912(15) 1.995(16) 2.904(2) 174(2) 2_655
O13 H13A O9 0.912(15) 2.56(2) 3.115(2) 119.6(18) 2_655

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_3_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2211187'
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H34 Cl4 Lu2 O16'
_chemical_formula_weight         926.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4565(4)
_cell_length_b                   12.1353(3)
_cell_length_c                   11.2215(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.135(4)
_cell_angle_gamma                90
_cell_volume                     1267.20(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    4085
_cell_measurement_theta_min      2.1910
_cell_measurement_theta_max      29.2680

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    8.237
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.41764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.564
_oxdiff_exptl_absorpt_empirical_full_max 2.032
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8150
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2918
_reflns_number_gt                2529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.4189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2918
_refine_ls_number_parameters     181
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Lu1 Lu 0.18642(2) 0.52782(2) 0.54027(2) 0.01318(7) Uani 1 1 d . . . . .
Cl2 Cl 0.71928(12) 0.54406(9) 0.82817(11) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.3372(3) 0.3828(2) 0.6691(3) 0.0207(6) Uani 1 1 d D . . . .
H1 H 0.395(4) 0.341(3) 0.645(4) 0.025 Uiso 1 1 d D U . . .
O2 O 0.2612(3) 0.5502(2) 0.7684(3) 0.0194(6) Uani 1 1 d D . . . .
H2 H 0.331(4) 0.603(3) 0.819(4) 0.023 Uiso 1 1 d D U . . .
O3 O 0.1826(3) 0.3099(2) 0.9183(3) 0.0217(6) Uani 1 1 d D . . . .
H3 H 0.211(5) 0.344(3) 1.002(3) 0.026 Uiso 1 1 d D U . . .
O4 O 0.0407(3) 0.4205(2) 0.5814(3) 0.0152(6) Uani 1 1 d . . . . .
O5 O -0.1615(3) 0.3669(2) 0.6459(3) 0.0176(6) Uani 1 1 d D . . . .
H5 H -0.240(3) 0.339(3) 0.654(4) 0.021 Uiso 1 1 d D U . . .
O6 O -0.1794(3) 0.2797(2) 0.4193(3) 0.0227(7) Uani 1 1 d D . . . .
H6 H -0.260(3) 0.250(3) 0.345(3) 0.027 Uiso 1 1 d D U . . .
O7 O 0.4192(3) 0.5801(3) 0.5898(3) 0.0276(7) Uani 1 1 d D . . . .
H7A H 0.511(3) 0.563(4) 0.660(3) 0.033 Uiso 1 1 d D U . . .
H7B H 0.432(4) 0.627(3) 0.532(3) 0.033 Uiso 1 1 d D U . . .
O8 O 0.1885(4) 0.4070(2) 0.3903(3) 0.0240(7) Uani 1 1 d D . . . .
H8A H 0.212(5) 0.3330(17) 0.405(4) 0.029 Uiso 1 1 d D U . . .
H8B H 0.209(5) 0.434(3) 0.323(4) 0.029 Uiso 1 1 d D U . . .
C1 C 0.3932(5) 0.3808(4) 0.8128(4) 0.0245(10) Uani 1 1 d . . . . .
H1A H 0.4894 0.4116 0.8556 0.029 Uiso 1 1 calc R U . . .
H1B H 0.3971 0.3057 0.8440 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2934(5) 0.4485(3) 0.8448(4) 0.0193(9) Uani 1 1 d . . . . .
H2A H 0.3440 0.4679 0.9400 0.023 Uiso 1 1 calc R U . . .
C3 C 0.1516(4) 0.3932(3) 0.8193(4) 0.0168(8) Uani 1 1 d . . . . .
H3A H 0.0875 0.4482 0.8277 0.020 Uiso 1 1 calc R U . . .
C4 C 0.0753(4) 0.3381(3) 0.6818(4) 0.0158(8) Uani 1 1 d . . . . .
H4A H 0.1406 0.2845 0.6731 0.019 Uiso 1 1 calc R U . . .
C5 C -0.0620(4) 0.2795(3) 0.6602(4) 0.0186(9) Uani 1 1 d . . . . .
H5A H -0.0443 0.2346 0.7388 0.022 Uiso 1 1 calc R U . . .
C6 C -0.1261(5) 0.2082(3) 0.5347(4) 0.0230(10) Uani 1 1 d . . . . .
H6A H -0.0533 0.1592 0.5336 0.028 Uiso 1 1 calc R U . . .
H6B H -0.2038 0.1637 0.5333 0.028 Uiso 1 1 calc R U . . .
Cl1 Cl 0.43415(11) 0.75708(8) 0.87402(10) 0.0206(2) Uani 1 1 d . . . . .


_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
Lu1 O4 2.207(3) . ?
Lu1 O4 2.223(3) 3_566 ?
Lu1 O8 2.239(3) . ?
Lu1 O7 2.324(3) . ?
Lu1 O2 2.327(3) . ?
Lu1 O5 2.360(3) 3_566 ?
Lu1 O1 2.365(3) . ?
Lu1 O6 2.387(3) 3_566 ?
Lu1 Lu1 3.6411(4) 3_566 ?
O1 C1 1.443(5) . ?
O1 H1 0.922(19) . ?
O2 C2 1.452(4) . ?
O2 H2 0.939(19) . ?
O3 C3 1.426(4) . ?
O3 H3 0.941(19) . ?
O4 C4 1.424(4) . ?
O4 Lu1 2.223(3) 3_566 ?
O5 C5 1.443(5) . ?
O5 Lu1 2.360(3) 3_566 ?
O5 H5 0.932(19) . ?
O6 C6 1.442(5) . ?
O6 Lu1 2.388(3) 3_566 ?
O6 H6 0.945(19) . ?
O7 H7A 0.945(19) . ?
O7 H7B 0.925(18) . ?
O8 H8A 0.927(18) . ?
O8 H8B 0.934(18) . ?
C1 C2 1.495(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.531(6) . ?
C2 H2A 0.9800 . ?
C3 C4 1.530(5) . ?
C3 H3A 0.9800 . ?
C4 C5 1.519(6) . ?
C4 H4A 0.9800 . ?
C5 C6 1.524(5) . ?
C5 H5A 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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 Lu1 O4 69.44(10) . 3_566 ?
O4 Lu1 O8 90.86(10) . . ?
O4 Lu1 O8 95.58(11) 3_566 . ?
O4 Lu1 O7 149.15(10) . . ?
O4 Lu1 O7 141.17(10) 3_566 . ?
O8 Lu1 O7 89.46(12) . . ?
O4 Lu1 O2 75.91(10) . . ?
O4 Lu1 O2 111.80(10) 3_566 . ?
O8 Lu1 O2 142.17(10) . . ?
O7 Lu1 O2 85.13(11) . . ?
O4 Lu1 O5 134.17(10) . 3_566 ?
O4 Lu1 O5 69.39(10) 3_566 3_566 ?
O8 Lu1 O5 74.00(10) . 3_566 ?
O7 Lu1 O5 75.20(10) . 3_566 ?
O2 Lu1 O5 139.18(9) . 3_566 ?
O4 Lu1 O1 76.36(10) . . ?
O4 Lu1 O1 144.39(10) 3_566 . ?
O8 Lu1 O1 74.93(10) . . ?
O7 Lu1 O1 73.95(11) . . ?
O2 Lu1 O1 67.58(10) . . ?
O5 Lu1 O1 135.86(10) 3_566 . ?
O4 Lu1 O6 117.00(11) . 3_566 ?
O4 Lu1 O6 73.97(10) 3_566 3_566 ?
O8 Lu1 O6 142.66(10) . 3_566 ?
O7 Lu1 O6 78.85(11) . 3_566 ?
O2 Lu1 O6 72.57(9) . 3_566 ?
O5 Lu1 O6 68.76(10) 3_566 3_566 ?
O1 Lu1 O6 132.97(10) . 3_566 ?
O4 Lu1 Lu1 34.86(7) . 3_566 ?
O4 Lu1 Lu1 34.58(6) 3_566 3_566 ?
O8 Lu1 Lu1 93.93(9) . 3_566 ?
O7 Lu1 Lu1 174.83(8) . 3_566 ?
O2 Lu1 Lu1 94.54(8) . 3_566 ?
O5 Lu1 Lu1 101.97(7) 3_566 3_566 ?
O1 Lu1 Lu1 110.70(7) . 3_566 ?
O6 Lu1 Lu1 96.12(8) 3_566 3_566 ?
C1 O1 Lu1 120.9(2) . . ?
C1 O1 H1 109(3) . . ?
Lu1 O1 H1 125(3) . . ?
C2 O2 Lu1 114.9(2) . . ?
C2 O2 H2 108(3) . . ?
Lu1 O2 H2 121(3) . . ?
C3 O3 H3 109(3) . . ?
C4 O4 Lu1 129.0(2) . . ?
C4 O4 Lu1 119.9(2) . 3_566 ?
Lu1 O4 Lu1 110.56(10) . 3_566 ?
C5 O5 Lu1 106.2(2) . 3_566 ?
C5 O5 H5 110(3) . . ?
Lu1 O5 H5 123(3) 3_566 . ?
C6 O6 Lu1 116.8(2) . 3_566 ?
C6 O6 H6 113(3) . . ?
Lu1 O6 H6 117(3) 3_566 . ?
Lu1 O7 H7A 134(3) . . ?
Lu1 O7 H7B 118(3) . . ?
H7A O7 H7B 108(3) . . ?
Lu1 O8 H8A 126(2) . . ?
Lu1 O8 H8B 118(3) . . ?
H8A O8 H8B 110(3) . . ?
O1 C1 C2 106.7(3) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
O2 C2 C1 109.0(3) . . ?
O2 C2 C3 108.6(3) . . ?
C1 C2 C3 115.9(3) . . ?
O2 C2 H2A 107.7 . . ?
C1 C2 H2A 107.7 . . ?
C3 C2 H2A 107.7 . . ?
O3 C3 C4 107.7(3) . . ?
O3 C3 C2 108.0(3) . . ?
C4 C3 C2 113.3(3) . . ?
O3 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
O4 C4 C5 108.8(3) . . ?
O4 C4 C3 108.6(3) . . ?
C5 C4 C3 112.7(3) . . ?
O4 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
O5 C5 C4 104.8(3) . . ?
O5 C5 C6 108.9(3) . . ?
C4 C5 C6 113.5(3) . . ?
O5 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O6 C6 C5 108.4(3) . . ?
O6 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O6 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?

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
Lu1 O1 C1 C2 23.6(4) . . . . ?
Lu1 O2 C2 C1 50.6(4) . . . . ?
Lu1 O2 C2 C3 -76.4(3) . . . . ?
O1 C1 C2 O2 -45.6(4) . . . . ?
O1 C1 C2 C3 77.1(4) . . . . ?
O2 C2 C3 O3 -165.7(3) . . . . ?
C1 C2 C3 O3 71.4(4) . . . . ?
O2 C2 C3 C4 75.1(4) . . . . ?
C1 C2 C3 C4 -47.8(4) . . . . ?
Lu1 O4 C4 C5 -174.5(2) . . . . ?
Lu1 O4 C4 C5 14.7(4) 3_566 . . . ?
Lu1 O4 C4 C3 62.5(4) . . . . ?
Lu1 O4 C4 C3 -108.2(3) 3_566 . . . ?
O3 C3 C4 O4 178.8(3) . . . . ?
C2 C3 C4 O4 -61.8(4) . . . . ?
O3 C3 C4 C5 58.3(4) . . . . ?
C2 C3 C4 C5 177.6(3) . . . . ?
Lu1 O5 C5 C4 59.7(3) 3_566 . . . ?
Lu1 O5 C5 C6 -62.0(3) 3_566 . . . ?
O4 C4 C5 O5 -49.4(4) . . . . ?
C3 C4 C5 O5 71.1(4) . . . . ?
O4 C4 C5 C6 69.3(4) . . . . ?
C3 C4 C5 C6 -170.3(3) . . . . ?
Lu1 O6 C6 C5 -9.7(4) 3_566 . . . ?
O5 C5 C6 O6 47.3(4) . . . . ?
C4 C5 C6 O6 -68.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Cl1 0.922(19) 2.15(2) 3.055(3) 168(4) 2_646
O2 H2 Cl1 0.939(19) 2.11(2) 3.003(3) 159(4) .
O3 H3 Cl2 0.941(19) 2.18(2) 3.103(3) 167(4) 3_667
O5 H5 Cl1 0.932(19) 2.15(2) 3.061(3) 166(4) 2_546
O6 H6 Cl1 0.945(19) 2.30(3) 3.183(3) 156(4) 3_566
O7 H7A Cl2 0.945(19) 2.15(2) 3.088(3) 173(4) .
O7 H7B Cl1 0.925(18) 2.265(18) 3.184(3) 173(4) 4_575
O8 H8A O3 0.927(18) 1.78(2) 2.655(4) 157(4) 4_565
O8 H8B Cl2 0.934(18) 2.16(2) 3.074(3) 166(3) 3_666

_refine_diff_density_max         2.014
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.169

