# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1951786'
loop_
_audit_author_name
_audit_author_address
'Ningxin Jiang'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_audit_creation_date             2019-07-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.06.07 svn.r3419 for OlexSys, GUI svn.r5353)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cu2KClN2O12Si4C48H108
_chemical_formula_moiety         'C48 H108 Cl Cu2 K N2 O12 Si4'
_chemical_formula_sum            'C48 H108 Cl Cu2 K N2 O12 Si4'
_chemical_formula_weight         1219.35
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   20.524(8)
_cell_length_b                   19.826(9)
_cell_length_c                   19.692(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.541(15)
_cell_angle_gamma                90
_cell_volume                     7401(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9298
_cell_measurement_temperature    190
_cell_measurement_theta_max      30.415
_cell_measurement_theta_min      2.280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.7336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1461 before and 0.0802 after correction. The Ratio of minimum to maximum transmission is 0.7345. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_preparation       N.A.
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.258
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            182799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.354
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      191.07
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13735
_reflns_number_total             21842
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.607
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00083(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         21842
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.071
_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)+(0.0628P)²+12.4695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(O7A) = Uanis(O7B)
Uanis(C25A) = Uanis(C25B)
Uanis(C27A) = Uanis(C27B)
Uanis(C28A) = Uanis(C28B)
Uanis(C26A) = Uanis(C26B)
Uanis(O9A) = Uanis(O9B)
Uanis(C33A) = Uanis(C33B)
Uanis(C36A) = Uanis(C36B)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(O8A) = Uanis(O8B)
Uanis(C29A) = Uanis(C29B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C30A) = Uanis(C30B)
3. Same fragment restrains
{C21B, C22B, C23B, C24B} sigma for 1-2: 0.002, 1-3: 0.004
as
{C21A, C22A, C23A, C24A}
{O7B, C25B, C26B, C27B, C28B} sigma for 1-2: 0.002, 1-3: 0.004
as
{O7A, C25A, C26A, C27A, C28A}
{O9B, C33B, C34B, C35B, C36B} sigma for 1-2: 0.002, 1-3: 0.004
as
{O9A, C33A, C34A, C35A, C36A}
{O8B, C29B, C31B, C32B} sigma for 1-2: 0.002, 1-3: 0.004
as
{O8A, C29A, C30A, C31A}
4. Others
 Sof(C21B)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23B)=Sof(H23D)=
 Sof(H23E)=Sof(H23F)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23A)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(O7B)=Sof(C25B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(O7A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Sof(O9B)=Sof(C33B)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35B)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(3)
 Sof(O9A)=Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35A)=
 Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(3)
 Sof(O8B)=Sof(C29B)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(4)
 Sof(O8A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31A)=
 Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(4)
5.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C24A(H24A,
 H24B,H24C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C),
 C34A(H34A,H34B,H34C), C35A(H35A,H35B,H35C), C36A(H36A,H36B,H36C), C30A(H30A,
 H30B,H30C), C31A(H31A,H31B,H31C), C32A(H32A,H32B,H32C), C22B(H22D,H22E,H22F),
 C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C26B(H26D,H26E,H26F), C27B(H27D,
 H27E,H27F), C28B(H28D,H28E,H28F), C34B(H34D,H34E,H34F), C35B(H35D,H35E,H35F),
 C36B(H36D,H36E,H36F), C31B(H31D,H31E,H31F), C32B(H32D,H32E,H32F), C30B(H30D,
 H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78918(2) 0.32044(2) 0.75020(2) 0.03170(10) Uani 1 1 d . . . . .
Cu2 Cu 0.71304(2) 0.46471(2) 0.81275(2) 0.02979(10) Uani 1 1 d . . . . .
K1 K 0.76145(4) 0.10143(4) 0.50709(4) 0.03568(16) Uani 1 1 d . . . . .
Cl1 Cl 0.75832(5) 0.36441(5) 0.83374(5) 0.0469(2) Uani 1 1 d . . . . .
Si1 Si 0.90835(4) 0.25978(5) 0.71146(4) 0.02770(17) Uani 1 1 d . . . . .
Si2 Si 0.74883(4) 0.23053(4) 0.62755(4) 0.02779(17) Uani 1 1 d . . . . .
Si3 Si 0.62384(5) 0.58247(4) 0.74169(4) 0.03079(18) Uani 1 1 d . . . . .
Si4 Si 0.69700(4) 0.55571(5) 0.91377(4) 0.02923(18) Uani 1 1 d . . . . .
O1 O 0.95800(11) 0.32806(12) 0.73514(12) 0.0346(5) Uani 1 1 d . . . . .
O2 O 0.94311(11) 0.20916(12) 0.78301(11) 0.0335(5) Uani 1 1 d . . . . .
O3 O 0.91860(10) 0.21829(11) 0.64328(11) 0.0309(5) Uani 1 1 d . . . . .
O4 O 0.74757(11) 0.14605(11) 0.63476(11) 0.0319(5) Uani 1 1 d . . . . .
O5 O 0.73286(11) 0.23127(11) 0.53823(11) 0.0328(5) Uani 1 1 d . . . . .
O6 O 0.68370(11) 0.26603(12) 0.64419(13) 0.0359(5) Uani 1 1 d . . . . .
O10 O 0.65850(11) 0.49442(12) 0.94436(11) 0.0345(5) Uani 1 1 d . . . . .
O11 O 0.78009(10) 0.53215(11) 0.96465(11) 0.0326(5) Uani 1 1 d . . . . .
O12 O 0.67959(12) 0.63099(12) 0.93865(11) 0.0379(5) Uani 1 1 d . . . . .
N2 N 0.67980(13) 0.55293(13) 0.82365(13) 0.0289(5) Uani 1 1 d . . . . .
N1 N 0.82066(12) 0.27263(13) 0.68428(13) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.95340(17) 0.40015(18) 0.71776(19) 0.0380(7) Uani 1 1 d . . . . .
C2 C 1.02977(19) 0.4239(2) 0.7369(2) 0.0507(9) Uani 1 1 d . . . . .
H2A H 1.058113 0.413369 0.788503 0.076 Uiso 1 1 calc GR . . . .
H2B H 1.030236 0.472673 0.729203 0.076 Uiso 1 1 calc GR . . . .
H2C H 1.049618 0.400685 0.705269 0.076 Uiso 1 1 calc GR . . . .
C3 C 0.9225(2) 0.4375(2) 0.7663(2) 0.0531(10) Uani 1 1 d . . . . .
H3A H 0.874820 0.420770 0.756359 0.080 Uiso 1 1 calc GR . . . .
H3B H 0.920532 0.485932 0.755540 0.080 Uiso 1 1 calc GR . . . .
H3C H 0.952370 0.429920 0.818111 0.080 Uiso 1 1 calc GR . . . .
C4 C 0.9097(2) 0.4120(2) 0.6371(2) 0.0559(11) Uani 1 1 d . . . . .
H4A H 0.931855 0.389313 0.607251 0.084 Uiso 1 1 calc GR . . . .
H4B H 0.906779 0.460544 0.626876 0.084 Uiso 1 1 calc GR . . . .
H4C H 0.862123 0.393895 0.624967 0.084 Uiso 1 1 calc GR . . . .
C5 C 0.98059(17) 0.2190(2) 0.86130(16) 0.0405(8) Uani 1 1 d . . . . .
C6 C 0.9792(2) 0.1500(2) 0.8960(2) 0.0553(10) Uani 1 1 d . . . . .
H6A H 0.930297 0.137152 0.885889 0.083 Uiso 1 1 calc GR . . . .
H6B H 1.005559 0.152640 0.949311 0.083 Uiso 1 1 calc GR . . . .
H6C H 1.001028 0.116205 0.875113 0.083 Uiso 1 1 calc GR . . . .
C7 C 1.05692(18) 0.2404(2) 0.87803(19) 0.0510(10) Uani 1 1 d . . . . .
H7A H 1.081618 0.204162 0.863841 0.076 Uiso 1 1 calc GR . . . .
H7B H 1.080800 0.249491 0.930754 0.076 Uiso 1 1 calc GR . . . .
H7C H 1.057174 0.281328 0.850182 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.9430(2) 0.2719(2) 0.88982(19) 0.0532(10) Uani 1 1 d . . . . .
H8A H 0.943310 0.315412 0.866257 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.967462 0.276489 0.943200 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.894149 0.257812 0.878268 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.97921(16) 0.19416(18) 0.62980(17) 0.0347(7) Uani 1 1 d . . . . .
C10 C 1.03380(19) 0.1605(2) 0.6972(2) 0.0525(10) Uani 1 1 d . . . . .
H10A H 1.054278 0.194243 0.735994 0.079 Uiso 1 1 calc GR . . . .
H10B H 1.071147 0.140776 0.684056 0.079 Uiso 1 1 calc GR . . . .
H10C H 1.011080 0.124994 0.714908 0.079 Uiso 1 1 calc GR . . . .
C11 C 1.01150(19) 0.2546(2) 0.6044(2) 0.0478(9) Uani 1 1 d . . . . .
H11A H 0.975387 0.275513 0.561244 0.072 Uiso 1 1 calc GR . . . .
H11B H 1.050680 0.239002 0.591699 0.072 Uiso 1 1 calc GR . . . .
H11C H 1.028926 0.287837 0.644234 0.072 Uiso 1 1 calc GR . . . .
C12 C 0.94918(17) 0.14208(19) 0.56813(18) 0.0395(7) Uani 1 1 d . . . . .
H12A H 0.928958 0.104291 0.585555 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.987004 0.125467 0.553722 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.912369 0.163152 0.525658 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.76946(16) 0.10001(16) 0.69782(17) 0.0328(6) Uani 1 1 d . . . . .
C14 C 0.77657(18) 0.13681(18) 0.76874(17) 0.0378(7) Uani 1 1 d . . . . .
H14A H 0.814816 0.169941 0.781126 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.787207 0.104084 0.808849 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.732219 0.159946 0.761589 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.84016(18) 0.06879(18) 0.70461(19) 0.0404(8) Uani 1 1 d . . . . .
H15A H 0.833893 0.043758 0.659621 0.061 Uiso 1 1 calc GR . . . .
H15B H 0.856682 0.038020 0.746764 0.061 Uiso 1 1 calc GR . . . .
H15C H 0.875020 0.104669 0.711780 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.71266(19) 0.04440(18) 0.6795(2) 0.0441(8) Uani 1 1 d . . . . .
H16A H 0.668489 0.063887 0.678696 0.066 Uiso 1 1 calc GR . . . .
H16B H 0.728523 0.008929 0.716940 0.066 Uiso 1 1 calc GR . . . .
H16C H 0.704898 0.025085 0.631194 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.73163(16) 0.28682(16) 0.48840(16) 0.0320(6) Uani 1 1 d . . . . .
C18 C 0.80308(17) 0.28710(18) 0.48021(17) 0.0364(7) Uani 1 1 d . . . . .
H18A H 0.841068 0.292589 0.528691 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.804432 0.324523 0.448272 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.809335 0.244354 0.458453 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.67254(19) 0.27031(18) 0.41449(17) 0.0421(8) Uani 1 1 d . . . . .
H19A H 0.681251 0.225983 0.397602 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.671337 0.304674 0.378254 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.627208 0.269701 0.420289 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.71782(17) 0.35515(17) 0.51755(17) 0.0353(7) Uani 1 1 d . . . . .
H20A H 0.671149 0.354543 0.520292 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.719582 0.391210 0.484253 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.753944 0.363197 0.566648 0.053 Uiso 1 1 calc GR . . . .
C37 C 0.58475(16) 0.47212(19) 0.91679(17) 0.0381(7) Uani 1 1 d . . . . .
C38 C 0.5754(2) 0.4371(3) 0.9815(2) 0.0736(16) Uani 1 1 d . . . . .
H38A H 0.609594 0.400199 0.999167 0.110 Uiso 1 1 calc GR . . . .
H38B H 0.527474 0.418912 0.965705 0.110 Uiso 1 1 calc GR . . . .
H38C H 0.583235 0.469668 1.021331 0.110 Uiso 1 1 calc GR . . . .
C39 C 0.57171(18) 0.42179(18) 0.8535(2) 0.0414(8) Uani 1 1 d . . . . .
H39A H 0.575840 0.445136 0.811511 0.062 Uiso 1 1 calc GR . . . .
H39B H 0.524252 0.402669 0.838966 0.062 Uiso 1 1 calc GR . . . .
H39C H 0.606714 0.385493 0.869840 0.062 Uiso 1 1 calc GR . . . .
C40 C 0.53402(17) 0.5323(2) 0.8912(2) 0.0450(9) Uani 1 1 d . . . . .
H40A H 0.542347 0.563229 0.932451 0.067 Uiso 1 1 calc GR . . . .
H40B H 0.485227 0.515996 0.873301 0.067 Uiso 1 1 calc GR . . . .
H40C H 0.542102 0.555938 0.851418 0.067 Uiso 1 1 calc GR . . . .
C41 C 0.84688(15) 0.55815(19) 0.96485(17) 0.0359(7) Uani 1 1 d . . . . .
C42 C 0.87829(17) 0.5053(2) 0.92906(19) 0.0419(8) Uani 1 1 d . . . . .
H42A H 0.880736 0.461634 0.953158 0.063 Uiso 1 1 calc GR . . . .
H42B H 0.925823 0.519311 0.934446 0.063 Uiso 1 1 calc GR . . . .
H42C H 0.848352 0.501372 0.876721 0.063 Uiso 1 1 calc GR . . . .
C43 C 0.89554(17) 0.5663(2) 1.04607(19) 0.0470(9) Uani 1 1 d . . . . .
H43A H 0.875066 0.599277 1.069344 0.070 Uiso 1 1 calc GR . . . .
H43B H 0.941947 0.582186 1.049554 0.070 Uiso 1 1 calc GR . . . .
H43C H 0.900667 0.522813 1.071169 0.070 Uiso 1 1 calc GR . . . .
C44 C 0.83839(18) 0.62578(19) 0.9240(2) 0.0412(8) Uani 1 1 d . . . . .
H44A H 0.807492 0.619594 0.872205 0.062 Uiso 1 1 calc GR . . . .
H44B H 0.884717 0.641675 0.927224 0.062 Uiso 1 1 calc GR . . . .
H44C H 0.817571 0.659143 0.946410 0.062 Uiso 1 1 calc GR . . . .
C45 C 0.68547(19) 0.6628(2) 1.00783(17) 0.0450(9) Uani 1 1 d . . . . .
C46 C 0.7480(2) 0.7116(3) 1.0320(2) 0.0642(13) Uani 1 1 d . . . . .
H46A H 0.792135 0.686018 1.047242 0.096 Uiso 1 1 calc GR . . . .
H46B H 0.747555 0.738872 1.073377 0.096 Uiso 1 1 calc GR . . . .
H46C H 0.744336 0.741335 0.990920 0.096 Uiso 1 1 calc GR . . . .
C47 C 0.6944(3) 0.6093(2) 1.0675(2) 0.0632(13) Uani 1 1 d . . . . .
H47A H 0.653589 0.578955 1.050925 0.095 Uiso 1 1 calc GR . . . .
H47B H 0.697682 0.631729 1.113037 0.095 Uiso 1 1 calc GR . . . .
H47C H 0.737467 0.583344 1.076351 0.095 Uiso 1 1 calc GR . . . .
C48 C 0.61666(19) 0.7021(2) 0.99112(19) 0.0458(9) Uani 1 1 d . . . . .
H48A H 0.612137 0.736805 0.954168 0.069 Uiso 1 1 calc GR . . . .
H48B H 0.617352 0.723492 1.036250 0.069 Uiso 1 1 calc GR . . . .
H48C H 0.576523 0.671044 0.972276 0.069 Uiso 1 1 calc GR . . . .
C21A C 0.6092(7) 0.2644(5) 0.6364(4) 0.0297(13) Uani 0.444(5) 1 d D . P A 1
C22A C 0.590(2) 0.1906(3) 0.6458(7) 0.0379(12) Uani 0.444(5) 1 d D . P A 1
H22A H 0.601363 0.161609 0.611504 0.057 Uiso 0.444(5) 1 calc GR . P A 1
H22B H 0.539383 0.187501 0.635374 0.057 Uiso 0.444(5) 1 calc GR . P A 1
H22C H 0.616904 0.175813 0.696302 0.057 Uiso 0.444(5) 1 calc GR . P A 1
C23A C 0.5662(4) 0.2884(5) 0.5585(4) 0.0453(13) Uani 0.444(5) 1 d D . P A 1
H23A H 0.577541 0.335683 0.553377 0.068 Uiso 0.444(5) 1 calc GR . P A 1
H23B H 0.515793 0.284337 0.548679 0.068 Uiso 0.444(5) 1 calc GR . P A 1
H23C H 0.577530 0.260698 0.523285 0.068 Uiso 0.444(5) 1 calc GR . P A 1
C24A C 0.5967(4) 0.3104(4) 0.6920(4) 0.0439(12) Uani 0.444(5) 1 d D . P A 1
H24A H 0.622946 0.293301 0.741799 0.066 Uiso 0.444(5) 1 calc GR . P A 1
H24B H 0.546201 0.311333 0.682551 0.066 Uiso 0.444(5) 1 calc GR . P A 1
H24C H 0.612807 0.356059 0.687578 0.066 Uiso 0.444(5) 1 calc GR . P A 1
O7A O 0.6520(2) 0.6034(2) 0.6791(2) 0.0294(6) Uani 0.472(3) 1 d D . P B 1
C25A C 0.6963(3) 0.5733(3) 0.6457(3) 0.0289(11) Uani 0.472(3) 1 d D . P B 1
C26A C 0.7746(3) 0.5847(6) 0.6947(7) 0.0402(16) Uani 0.472(3) 1 d D . P B 1
H26A H 0.782764 0.632747 0.706392 0.060 Uiso 0.472(3) 1 calc GR . P B 1
H26B H 0.804121 0.569708 0.668517 0.060 Uiso 0.472(3) 1 calc GR . P B 1
H26C H 0.786634 0.558783 0.740271 0.060 Uiso 0.472(3) 1 calc GR . P B 1
C27A C 0.6795(5) 0.4976(3) 0.6353(4) 0.0472(12) Uani 0.472(3) 1 d D . P B 1
H27A H 0.692291 0.476093 0.683464 0.071 Uiso 0.472(3) 1 calc GR . P B 1
H27B H 0.706515 0.477060 0.609047 0.071 Uiso 0.472(3) 1 calc GR . P B 1
H27C H 0.628946 0.491409 0.606692 0.071 Uiso 0.472(3) 1 calc GR . P B 1
C28A C 0.6793(7) 0.6083(4) 0.5710(5) 0.0418(14) Uani 0.472(3) 1 d D . P B 1
H28A H 0.629567 0.600772 0.539682 0.063 Uiso 0.472(3) 1 calc GR . P B 1
H28B H 0.709230 0.589505 0.547115 0.063 Uiso 0.472(3) 1 calc GR . P B 1
H28C H 0.688142 0.656781 0.578749 0.063 Uiso 0.472(3) 1 calc GR . P B 1
O9A O 0.5790(2) 0.65746(19) 0.7470(2) 0.0320(6) Uani 0.481(3) 1 d D . P B 1
C33A C 0.5965(3) 0.7281(2) 0.7444(3) 0.0302(13) Uani 0.481(3) 1 d D . P B 1
C34A C 0.6757(3) 0.7388(4) 0.7864(4) 0.0427(14) Uani 0.481(3) 1 d D . P B 1
H34A H 0.689632 0.721162 0.836464 0.064 Uiso 0.481(3) 1 calc GR . P B 1
H34B H 0.686466 0.787091 0.788409 0.064 Uiso 0.481(3) 1 calc GR . P B 1
H34C H 0.701812 0.714974 0.761154 0.064 Uiso 0.481(3) 1 calc GR . P B 1
C35A C 0.5542(4) 0.7694(3) 0.7797(4) 0.0451(12) Uani 0.481(3) 1 d D . P B 1
H35A H 0.503700 0.761321 0.752862 0.068 Uiso 0.481(3) 1 calc GR . P B 1
H35B H 0.564373 0.817445 0.777635 0.068 Uiso 0.481(3) 1 calc GR . P B 1
H35C H 0.567735 0.755590 0.831092 0.068 Uiso 0.481(3) 1 calc GR . P B 1
C36A C 0.5744(5) 0.7486(4) 0.6633(3) 0.0478(15) Uani 0.481(3) 1 d D . P B 1
H36A H 0.597854 0.719222 0.639660 0.072 Uiso 0.481(3) 1 calc GR . P B 1
H36B H 0.588228 0.795561 0.660545 0.072 Uiso 0.481(3) 1 calc GR . P B 1
H36C H 0.523176 0.744236 0.638154 0.072 Uiso 0.481(3) 1 calc GR . P B 1
O8A O 0.5571(3) 0.5294(3) 0.7087(3) 0.0323(8) Uani 0.463(4) 1 d D . P B 1
C29A C 0.4862(4) 0.5281(6) 0.6526(6) 0.0323(18) Uani 0.463(4) 1 d D . P B 1
C30A C 0.4641(6) 0.4550(6) 0.6295(8) 0.055(2) Uani 0.463(4) 1 d D . P B 1
H30A H 0.493712 0.436341 0.605092 0.082 Uiso 0.463(4) 1 calc GR . P B 1
H30B H 0.414588 0.453963 0.595576 0.082 Uiso 0.463(4) 1 calc GR . P B 1
H30C H 0.470007 0.427983 0.673164 0.082 Uiso 0.463(4) 1 calc GR . P B 1
C31A C 0.4855(6) 0.5700(5) 0.5859(4) 0.0514(19) Uani 0.463(4) 1 d D . P B 1
H31A H 0.497734 0.616958 0.601102 0.077 Uiso 0.463(4) 1 calc GR . P B 1
H31B H 0.438386 0.568262 0.546778 0.077 Uiso 0.463(4) 1 calc GR . P B 1
H31C H 0.520055 0.551375 0.567793 0.077 Uiso 0.463(4) 1 calc GR . P B 1
C32A C 0.4380(6) 0.5625(11) 0.6854(10) 0.0421(18) Uani 0.463(4) 1 d . . P B 1
H32A H 0.441263 0.538735 0.730247 0.063 Uiso 0.463(4) 1 calc GR . P B 1
H32B H 0.389170 0.561281 0.649646 0.063 Uiso 0.463(4) 1 calc GR . P B 1
H32C H 0.452799 0.609493 0.697355 0.063 Uiso 0.463(4) 1 calc GR . P B 1
C21B C 0.6070(5) 0.2564(4) 0.6150(3) 0.0297(13) Uani 0.556(5) 1 d D . P A 2
C22B C 0.5903(15) 0.1974(3) 0.6569(5) 0.0379(12) Uani 0.556(5) 1 d D . P A 2
H22D H 0.606117 0.154915 0.642771 0.057 Uiso 0.556(5) 1 calc GR . P A 2
H22E H 0.539377 0.195388 0.644680 0.057 Uiso 0.556(5) 1 calc GR . P A 2
H22F H 0.614945 0.204375 0.709958 0.057 Uiso 0.556(5) 1 calc GR . P A 2
C23B C 0.5724(3) 0.2439(4) 0.5324(3) 0.0453(13) Uani 0.556(5) 1 d D . P A 2
H23D H 0.579166 0.283458 0.505963 0.068 Uiso 0.556(5) 1 calc GR . P A 2
H23E H 0.521770 0.235972 0.518615 0.068 Uiso 0.556(5) 1 calc GR . P A 2
H23F H 0.593837 0.204335 0.519531 0.068 Uiso 0.556(5) 1 calc GR . P A 2
C24B C 0.5820(3) 0.3232(3) 0.6342(4) 0.0439(12) Uani 0.556(5) 1 d D . P A 2
H24D H 0.603533 0.330232 0.687512 0.066 Uiso 0.556(5) 1 calc GR . P A 2
H24E H 0.530493 0.322464 0.618332 0.066 Uiso 0.556(5) 1 calc GR . P A 2
H24F H 0.595688 0.360028 0.609227 0.066 Uiso 0.556(5) 1 calc GR . P A 2
O7B O 0.6483(2) 0.54080(19) 0.67839(19) 0.0294(6) Uani 0.528(3) 1 d D . P B 2
C25B C 0.6994(3) 0.5547(3) 0.6467(3) 0.0289(11) Uani 0.528(3) 1 d D . P B 2
C26B C 0.7686(3) 0.5804(5) 0.7063(6) 0.0402(16) Uani 0.528(3) 1 d D . P B 2
H26D H 0.759362 0.622491 0.727282 0.060 Uiso 0.528(3) 1 calc GR . P B 2
H26E H 0.803362 0.588725 0.684407 0.060 Uiso 0.528(3) 1 calc GR . P B 2
H26F H 0.786884 0.546495 0.745241 0.060 Uiso 0.528(3) 1 calc GR . P B 2
C27B C 0.7122(4) 0.4890(3) 0.6124(4) 0.0472(12) Uani 0.528(3) 1 d D . P B 2
H27D H 0.732686 0.455185 0.651018 0.071 Uiso 0.528(3) 1 calc GR . P B 2
H27E H 0.744725 0.497671 0.587707 0.071 Uiso 0.528(3) 1 calc GR . P B 2
H27F H 0.667261 0.472248 0.576474 0.071 Uiso 0.528(3) 1 calc GR . P B 2
C28B C 0.6687(6) 0.6094(4) 0.5876(5) 0.0418(14) Uani 0.528(3) 1 d D . P B 2
H28D H 0.623970 0.593673 0.550522 0.063 Uiso 0.528(3) 1 calc GR . P B 2
H28E H 0.702068 0.618828 0.564086 0.063 Uiso 0.528(3) 1 calc GR . P B 2
H28F H 0.660568 0.650732 0.610567 0.063 Uiso 0.528(3) 1 calc GR . P B 2
O9B O 0.6332(2) 0.65930(19) 0.7265(2) 0.0320(6) Uani 0.519(3) 1 d D . P B 2
C33B C 0.6232(3) 0.7237(2) 0.7561(3) 0.0302(13) Uani 0.519(3) 1 d D . P B 2
C34B C 0.6911(3) 0.7443(3) 0.8198(4) 0.0427(14) Uani 0.519(3) 1 d D . P B 2
H34D H 0.701583 0.711554 0.859925 0.064 Uiso 0.519(3) 1 calc GR . P B 2
H34E H 0.685089 0.789145 0.837527 0.064 Uiso 0.519(3) 1 calc GR . P B 2
H34F H 0.730173 0.745331 0.802860 0.064 Uiso 0.519(3) 1 calc GR . P B 2
C35B C 0.5623(3) 0.7167(3) 0.7830(4) 0.0451(12) Uani 0.519(3) 1 d D . P B 2
H35D H 0.518025 0.709119 0.740718 0.068 Uiso 0.519(3) 1 calc GR . P B 2
H35E H 0.558549 0.758037 0.808457 0.068 Uiso 0.519(3) 1 calc GR . P B 2
H35F H 0.571529 0.678338 0.816790 0.068 Uiso 0.519(3) 1 calc GR . P B 2
C36B C 0.6034(4) 0.7759(3) 0.6936(4) 0.0478(15) Uani 0.519(3) 1 d D . P B 2
H36D H 0.640681 0.777823 0.674146 0.072 Uiso 0.519(3) 1 calc GR . P B 2
H36E H 0.597999 0.820351 0.712619 0.072 Uiso 0.519(3) 1 calc GR . P B 2
H36F H 0.558833 0.762734 0.654330 0.072 Uiso 0.519(3) 1 calc GR . P B 2
O8B O 0.5463(2) 0.5561(3) 0.7265(2) 0.0323(8) Uani 0.537(4) 1 d D . P B 2
C29B C 0.4831(4) 0.5481(4) 0.6604(5) 0.0323(18) Uani 0.537(4) 1 d D . P B 2
C31B C 0.4808(5) 0.6011(5) 0.6028(4) 0.0514(19) Uani 0.537(4) 1 d D . P B 2
H31D H 0.481471 0.646317 0.623191 0.077 Uiso 0.537(4) 1 calc GR . P B 2
H31E H 0.437508 0.595333 0.558948 0.077 Uiso 0.537(4) 1 calc GR . P B 2
H31F H 0.521870 0.595512 0.589574 0.077 Uiso 0.537(4) 1 calc GR . P B 2
C32B C 0.4186(4) 0.5559(10) 0.6824(8) 0.0421(18) Uani 0.537(4) 1 d D . P B 2
H32D H 0.421325 0.522331 0.719834 0.063 Uiso 0.537(4) 1 calc GR . P B 2
H32E H 0.375122 0.549167 0.638954 0.063 Uiso 0.537(4) 1 calc GR . P B 2
H32F H 0.418613 0.601300 0.702122 0.063 Uiso 0.537(4) 1 calc GR . P B 2
C30B C 0.4849(6) 0.4759(5) 0.6320(7) 0.055(2) Uani 0.537(4) 1 d . . P B 2
H30D H 0.526845 0.470363 0.620287 0.082 Uiso 0.537(4) 1 calc GR . P B 2
H30E H 0.442463 0.468095 0.587675 0.082 Uiso 0.537(4) 1 calc GR . P B 2
H30F H 0.486338 0.443268 0.669980 0.082 Uiso 0.537(4) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.1601(11) . ?
Cu1 Si2 2.8572(13) . ?
Cu1 N1 1.909(2) . ?
Cu2 Cl1 2.1667(13) . ?
Cu2 N2 1.919(3) . ?
K1 Cl1 3.4565(17) 4_565 ?
K1 Si2 3.5659(16) . ?
K1 Si4 3.6012(18) 4_565 ?
K1 O4 2.781(2) . ?
K1 O5 2.761(3) . ?
K1 O10 2.757(2) 4_565 ?
K1 O11 2.847(3) 4_565 ?
Si1 O1 1.650(2) . ?
Si1 O2 1.652(2) . ?
Si1 O3 1.655(2) . ?
Si1 N1 1.689(3) . ?
Si2 O4 1.682(2) . ?
Si2 O5 1.661(2) . ?
Si2 O6 1.651(2) . ?
Si2 N1 1.690(3) . ?
Si3 N2 1.687(3) . ?
Si3 O7A 1.604(4) . ?
Si3 O9A 1.773(4) . ?
Si3 O8A 1.650(5) . ?
Si3 O7B 1.722(4) . ?
Si3 O9B 1.578(4) . ?
Si3 O8B 1.591(5) . ?
Si4 O10 1.682(3) . ?
Si4 O11 1.679(2) . ?
Si4 O12 1.652(2) . ?
Si4 N2 1.672(3) . ?
O1 C1 1.464(4) . ?
O2 C5 1.448(4) . ?
O3 C9 1.449(3) . ?
O4 C13 1.466(3) . ?
O5 C17 1.469(4) . ?
O6 C21A 1.477(14) . ?
O6 C21B 1.466(10) . ?
O10 C37 1.467(4) . ?
O11 C41 1.463(4) . ?
O12 C45 1.463(4) . ?
C1 C2 1.539(5) . ?
C1 C3 1.526(5) . ?
C1 C4 1.513(5) . ?
C5 C6 1.534(6) . ?
C5 C7 1.532(5) . ?
C5 C8 1.531(5) . ?
C9 C10 1.523(5) . ?
C9 C11 1.543(5) . ?
C9 C12 1.532(5) . ?
C13 C14 1.532(5) . ?
C13 C15 1.535(4) . ?
C13 C16 1.543(5) . ?
C17 C18 1.535(5) . ?
C17 C19 1.531(4) . ?
C17 C20 1.539(5) . ?
C37 C38 1.527(5) . ?
C37 C39 1.537(5) . ?
C37 C40 1.535(5) . ?
C41 C42 1.535(5) . ?
C41 C43 1.535(4) . ?
C41 C44 1.539(5) . ?
C45 C46 1.531(6) . ?
C45 C47 1.539(6) . ?
C45 C48 1.534(5) . ?
C21A C22A 1.545(5) . ?
C21A C23A 1.524(7) . ?
C21A C24A 1.521(7) . ?
O7A C25A 1.439(5) . ?
C25A C26A 1.542(5) . ?
C25A C27A 1.535(7) . ?
C25A C28A 1.540(6) . ?
O9A C33A 1.451(5) . ?
C33A C34A 1.530(7) . ?
C33A C35A 1.538(7) . ?
C33A C36A 1.538(6) . ?
O8A C29A 1.450(4) . ?
C29A C30A 1.534(13) . ?
C29A C31A 1.549(16) . ?
C29A C32A 1.53(2) . ?
C21B C22B 1.545(5) . ?
C21B C23B 1.524(7) . ?
C21B C24B 1.521(7) . ?
O7B C25B 1.439(5) . ?
C25B C26B 1.541(5) . ?
C25B C27B 1.535(7) . ?
C25B C28B 1.539(6) . ?
O9B C33B 1.451(5) . ?
C33B C34B 1.531(7) . ?
C33B C35B 1.538(7) . ?
C33B C36B 1.538(6) . ?
O8B C29B 1.450(4) . ?
C29B C31B 1.534(13) . ?
C29B C32B 1.550(16) . ?
C29B C30B 1.542(13) . ?

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 Cu1 Si2 145.18(4) . . ?
N1 Cu1 Cl1 173.10(8) . . ?
N1 Cu1 Si2 34.85(8) . . ?
N2 Cu2 Cl1 163.75(8) . . ?
Cl1 K1 Cu2 34.33(2) 4_565 4_565 ?
Cl1 K1 Si2 122.53(4) 4_565 . ?
Cl1 K1 Si4 78.55(3) 4_565 4_565 ?
Si2 K1 Cu2 149.32(3) . 4_565 ?
Si2 K1 Si4 148.68(3) . 4_565 ?
Si4 K1 Cu2 44.311(16) 4_565 4_565 ?
O4 K1 Cu2 160.47(5) . 4_565 ?
O4 K1 Cl1 149.42(6) . 4_565 ?
O4 K1 Si2 27.32(5) . . ?
O4 K1 Si4 126.28(5) . 4_565 ?
O4 K1 O11 129.29(7) . 4_565 ?
O5 K1 Cu2 123.34(5) . 4_565 ?
O5 K1 Cl1 96.40(5) . 4_565 ?
O5 K1 Si2 26.77(4) . . ?
O5 K1 Si4 148.45(5) . 4_565 ?
O5 K1 O4 53.02(6) . . ?
O5 K1 O11 175.23(6) . 4_565 ?
O10 K1 Cu2 56.72(5) 4_565 4_565 ?
O10 K1 Cl1 88.38(5) 4_565 4_565 ?
O10 K1 Si2 123.65(6) 4_565 . ?
O10 K1 Si4 26.69(5) 4_565 4_565 ?
O10 K1 O4 107.33(7) 4_565 . ?
O10 K1 O5 123.41(7) 4_565 . ?
O10 K1 O11 52.66(7) 4_565 4_565 ?
O11 K1 Cu2 52.84(4) 4_565 4_565 ?
O11 K1 Cl1 81.15(5) 4_565 4_565 ?
O11 K1 Si2 156.24(5) 4_565 . ?
O11 K1 Si4 27.10(5) 4_565 4_565 ?
Cu1 Cl1 Cu2 117.04(4) . . ?
Cu1 Cl1 K1 158.64(4) . 4_566 ?
Cu2 Cl1 K1 81.53(3) . 4_566 ?
O1 Si1 O2 103.84(12) . . ?
O1 Si1 O3 112.35(12) . . ?
O1 Si1 N1 115.68(13) . . ?
O2 Si1 O3 104.02(12) . . ?
O2 Si1 N1 114.91(12) . . ?
O3 Si1 N1 105.62(12) . . ?
O4 Si2 N1 118.28(12) . . ?
O5 Si2 O4 95.45(11) . . ?
O5 Si2 N1 117.62(12) . . ?
O6 Si2 O4 111.59(12) . . ?
O6 Si2 O5 111.12(12) . . ?
O6 Si2 N1 103.05(13) . . ?
N2 Si3 O9A 114.41(16) . . ?
N2 Si3 O7B 104.22(16) . . ?
O7A Si3 N2 120.75(18) . . ?
O7A Si3 O9A 100.2(2) . . ?
O7A Si3 O8A 110.6(2) . . ?
O8A Si3 N2 108.3(2) . . ?
O8A Si3 O9A 100.7(3) . . ?
O9B Si3 N2 115.36(18) . . ?
O9B Si3 O7B 103.63(19) . . ?
O9B Si3 O8B 117.8(2) . . ?
O8B Si3 N2 109.35(18) . . ?
O8B Si3 O7B 104.7(2) . . ?
Cu2 Si4 K1 71.61(4) . 4_566 ?
O10 Si4 Cu2 89.33(9) . . ?
O10 Si4 K1 47.42(8) . 4_566 ?
O11 Si4 Cu2 82.84(8) . . ?
O11 Si4 K1 50.55(8) . 4_566 ?
O11 Si4 O10 95.42(12) . . ?
O12 Si4 Cu2 153.06(9) . . ?
O12 Si4 K1 135.16(9) . 4_566 ?
O12 Si4 O10 111.21(12) . . ?
O12 Si4 O11 111.09(12) . . ?
O12 Si4 N2 111.28(13) . . ?
N2 Si4 Cu2 42.14(9) . . ?
N2 Si4 K1 113.56(10) . 4_566 ?
N2 Si4 O10 114.79(13) . . ?
N2 Si4 O11 112.14(12) . . ?
C1 O1 Si1 139.2(2) . . ?
C5 O2 Si1 134.9(2) . . ?
C9 O3 Si1 134.23(18) . . ?
Si2 O4 K1 103.31(9) . . ?
C13 O4 K1 117.60(18) . . ?
C13 O4 Si2 133.0(2) . . ?
Si2 O5 K1 104.74(10) . . ?
C17 O5 K1 120.10(17) . . ?
C17 O5 Si2 131.3(2) . . ?
C21A O6 Si2 148.7(4) . . ?
C21B O6 Si2 134.1(3) . . ?
Si4 O10 K1 105.89(10) . 4_566 ?
C37 O10 K1 117.6(2) . 4_566 ?
C37 O10 Si4 130.17(19) . . ?
Si4 O11 K1 102.35(10) . 4_566 ?
C41 O11 K1 123.93(18) . 4_566 ?
C41 O11 Si4 129.8(2) . . ?
C45 O12 Si4 135.6(2) . . ?
Si3 N2 Cu2 110.51(13) . . ?
Si4 N2 Cu2 102.08(13) . . ?
Si4 N2 Si3 142.48(16) . . ?
Si1 N1 Cu1 117.18(14) . . ?
Si1 N1 Si2 133.53(16) . . ?
Si2 N1 Cu1 104.94(13) . . ?
O1 C1 C2 105.8(3) . . ?
O1 C1 C3 109.4(3) . . ?
O1 C1 C4 110.9(3) . . ?
C3 C1 C2 109.1(3) . . ?
C4 C1 C2 110.4(3) . . ?
C4 C1 C3 111.1(3) . . ?
O2 C5 C6 105.2(3) . . ?
O2 C5 C7 110.4(3) . . ?
O2 C5 C8 110.3(3) . . ?
C7 C5 C6 110.1(3) . . ?
C8 C5 C6 110.5(3) . . ?
C8 C5 C7 110.4(3) . . ?
O3 C9 C10 112.4(2) . . ?
O3 C9 C11 107.9(3) . . ?
O3 C9 C12 104.8(2) . . ?
C10 C9 C11 111.0(3) . . ?
C10 C9 C12 109.5(3) . . ?
C12 C9 C11 111.1(3) . . ?
O4 C13 C14 111.5(3) . . ?
O4 C13 C15 107.3(2) . . ?
O4 C13 C16 106.7(2) . . ?
C14 C13 C15 110.9(3) . . ?
C14 C13 C16 110.7(3) . . ?
C15 C13 C16 109.6(3) . . ?
O5 C17 C18 107.5(2) . . ?
O5 C17 C19 106.2(2) . . ?
O5 C17 C20 111.7(2) . . ?
C18 C17 C20 110.8(3) . . ?
C19 C17 C18 110.0(3) . . ?
C19 C17 C20 110.5(3) . . ?
O10 C37 C38 105.7(3) . . ?
O10 C37 C39 109.3(2) . . ?
O10 C37 C40 111.2(3) . . ?
C38 C37 C39 110.0(4) . . ?
C38 C37 C40 110.0(3) . . ?
C40 C37 C39 110.6(3) . . ?
O11 C41 C42 108.4(3) . . ?
O11 C41 C43 105.9(3) . . ?
O11 C41 C44 112.8(2) . . ?
C42 C41 C43 109.3(3) . . ?
C42 C41 C44 109.7(3) . . ?
C43 C41 C44 110.5(3) . . ?
O12 C45 C46 108.8(3) . . ?
O12 C45 C47 110.9(3) . . ?
O12 C45 C48 106.2(3) . . ?
C46 C45 C47 111.0(3) . . ?
C46 C45 C48 109.8(3) . . ?
C48 C45 C47 110.1(3) . . ?
O6 C21A C22A 108.1(14) . . ?
O6 C21A C23A 106.0(8) . . ?
O6 C21A C24A 111.5(8) . . ?
C23A C21A C22A 109.9(5) . . ?
C24A C21A C22A 111.1(5) . . ?
C24A C21A C23A 110.2(4) . . ?
C25A O7A Si3 136.1(4) . . ?
O7A C25A C26A 110.0(3) . . ?
O7A C25A C27A 108.5(4) . . ?
O7A C25A C28A 107.3(4) . . ?
C27A C25A C26A 110.7(4) . . ?
C27A C25A C28A 110.8(4) . . ?
C28A C25A C26A 109.4(4) . . ?
C33A O9A Si3 131.8(4) . . ?
O9A C33A C34A 109.9(4) . . ?
O9A C33A C35A 107.9(4) . . ?
O9A C33A C36A 108.3(4) . . ?
C34A C33A C35A 110.4(4) . . ?
C34A C33A C36A 110.7(5) . . ?
C36A C33A C35A 109.6(4) . . ?
C29A O8A Si3 138.6(7) . . ?
O8A C29A C30A 109.8(7) . . ?
O8A C29A C31A 108.4(9) . . ?
O8A C29A C32A 106.9(8) . . ?
C30A C29A C31A 110.5(7) . . ?
C30A C29A C32A 112.3(10) . . ?
C32A C29A C31A 108.7(11) . . ?
O6 C21B C22B 108.3(11) . . ?
O6 C21B C23B 115.6(6) . . ?
O6 C21B C24B 101.7(6) . . ?
C23B C21B C22B 109.8(4) . . ?
C24B C21B C22B 111.1(4) . . ?
C24B C21B C23B 110.1(4) . . ?
C25B O7B Si3 133.3(3) . . ?
O7B C25B C26B 110.2(3) . . ?
O7B C25B C27B 107.8(4) . . ?
O7B C25B C28B 107.9(4) . . ?
C27B C25B C26B 110.8(4) . . ?
C27B C25B C28B 110.8(4) . . ?
C28B C25B C26B 109.4(4) . . ?
C33B O9B Si3 136.6(3) . . ?
O9B C33B C34B 109.8(4) . . ?
O9B C33B C35B 108.5(4) . . ?
O9B C33B C36B 107.8(4) . . ?
C34B C33B C35B 110.3(4) . . ?
C34B C33B C36B 110.8(5) . . ?
C36B C33B C35B 109.6(4) . . ?
C29B O8B Si3 133.7(6) . . ?
O8B C29B C31B 110.6(7) . . ?
O8B C29B C32B 107.7(9) . . ?
O8B C29B C30B 106.9(6) . . ?
C31B C29B C32B 110.4(7) . . ?
C31B C29B C30B 111.5(9) . . ?
C30B C29B C32B 109.6(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 619.8 97.0 ?
2 0.000 0.500 0.500 619.8 97.0 ?


_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id Cu2KClN2O12Si4C48H108
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tpg-01-161
_database_code_depnum_ccdc_archive 'CCDC 1953040'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_audit_creation_date             2017-08-30
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H55 N O6 Si2'
_chemical_formula_sum            'C24 H55 N O6 Si2'
_chemical_formula_weight         509.87
_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'
Si Si 0.0817 0.0704 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2019(9)
_cell_length_b                   9.4820(10)
_cell_length_c                   20.813(2)
_cell_angle_alpha                79.543(4)
_cell_angle_beta                 79.198(4)
_cell_angle_gamma                64.407(3)
_cell_volume                     1598.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      32.507
_cell_measurement_theta_min      2.613
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1166 before and 0.0625 after correction. The Ratio of minimum to maximum transmission is 0.9423. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41132
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      185(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7378
_reflns_number_total             9720
_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       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         9720
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.032
_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)+(0.0460P)²+0.4938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1171
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.95 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C8(H8A,H8B,
 H8C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C4(H4A,
 H4B,H4C), C16(H16A,H16B,H16C), C7(H7A,H7B,H7C), C24(H24A,H24B,H24C), C20(H20A,
 H20B,H20C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C6(H6A,H6B,
 H6C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C)
;
_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
Si2 Si 0.72218(4) 0.75883(4) 0.32664(2) 0.02218(8) Uani 1 1 d . . . . .
Si1 Si 0.87575(4) 0.75913(4) 0.17818(2) 0.02381(9) Uani 1 1 d . . . . .
O4 O 0.90156(10) 0.73013(11) 0.33913(4) 0.02760(19) Uani 1 1 d . . . . .
O2 O 0.95456(11) 0.88379(11) 0.17462(5) 0.0309(2) Uani 1 1 d . . . . .
O1 O 1.02213(11) 0.58515(11) 0.18423(5) 0.0301(2) Uani 1 1 d . . . . .
O5 O 0.59520(10) 0.92389(10) 0.35407(5) 0.02678(19) Uani 1 1 d . . . . .
N1 N 0.73234(13) 0.76350(13) 0.24366(5) 0.0267(2) Uani 1 1 d D . . . .
C13 C 0.95691(16) 0.75541(16) 0.39464(7) 0.0305(3) Uani 1 1 d . . . . .
O3 O 0.79189(12) 0.80072(11) 0.11098(5) 0.0310(2) Uani 1 1 d . . . . .
C14 C 1.13834(18) 0.6533(2) 0.38913(9) 0.0465(4) Uani 1 1 d . . . . .
H14A H 1.1573 0.5426 0.3917 0.070 Uiso 1 1 calc GR . . . .
H14B H 1.1839 0.6675 0.4252 0.070 Uiso 1 1 calc GR . . . .
H14C H 1.1909 0.6840 0.3469 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.3651(2) 0.9282(2) 0.43253(8) 0.0451(4) Uani 1 1 d . . . . .
H18A H 0.3992 0.8151 0.4321 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.2465 0.9796 0.4416 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.4139 0.9450 0.4669 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.71332(17) 0.46224(15) 0.36109(7) 0.0298(3) Uani 1 1 d . . . . .
C22 C 0.89541(19) 0.38447(18) 0.34253(10) 0.0505(4) Uani 1 1 d . . . . .
H22A H 0.9502 0.3961 0.3760 0.076 Uiso 1 1 calc GR . . . .
H22B H 0.9251 0.4346 0.2998 0.076 Uiso 1 1 calc GR . . . .
H22C H 0.9287 0.2724 0.3398 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.9975(3) 1.1037(2) 0.18729(12) 0.0653(6) Uani 1 1 d . . . . .
H8A H 0.9862 1.0776 0.2352 0.098 Uiso 1 1 calc GR . . . .
H8B H 0.9629 1.2177 0.1766 0.098 Uiso 1 1 calc GR . . . .
H8C H 1.1114 1.0495 0.1692 0.098 Uiso 1 1 calc GR . . . .
C15 C 0.8705(2) 0.7079(2) 0.45904(7) 0.0438(4) Uani 1 1 d . . . . .
H15A H 0.7538 0.7744 0.4613 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.9132 0.7214 0.4962 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.8891 0.5975 0.4611 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.7587(3) 0.5656(2) 0.10004(10) 0.0582(5) Uani 1 1 d . . . . .
H12A H 0.8733 0.5148 0.0823 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.6946 0.5285 0.0805 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.7469 0.5392 0.1479 0.087 Uiso 1 1 calc GR . . . .
C1 C 1.19181(16) 0.52519(17) 0.15846(7) 0.0335(3) Uani 1 1 d . . . . .
C19 C 0.34633(18) 0.9754(2) 0.31118(9) 0.0428(4) Uani 1 1 d . . . . .
H19A H 0.3895 1.0149 0.2686 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.2281 1.0335 0.3179 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.3736 0.8632 0.3117 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.42044(15) 0.99782(15) 0.36591(7) 0.0310(3) Uani 1 1 d . . . . .
C4 C 1.2818(2) 0.5624(2) 0.20232(10) 0.0510(4) Uani 1 1 d . . . . .
H4A H 1.2419 0.6768 0.2010 0.076 Uiso 1 1 calc GR . . . .
H4B H 1.3983 0.5177 0.1867 0.076 Uiso 1 1 calc GR . . . .
H4C H 1.2635 0.5169 0.2476 0.076 Uiso 1 1 calc GR . . . .
C16 C 0.9237(2) 0.92840(19) 0.38910(10) 0.0478(4) Uani 1 1 d . . . . .
H16A H 0.9780 0.9579 0.3471 0.072 Uiso 1 1 calc GR . . . .
H16B H 0.9653 0.9465 0.4254 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.8065 0.9924 0.3912 0.072 Uiso 1 1 calc GR . . . .
C7 C 0.9122(4) 1.0874(2) 0.08384(10) 0.0753(7) Uani 1 1 d . . . . .
H7A H 1.0263 1.0320 0.0663 0.113 Uiso 1 1 calc GR . . . .
H7B H 0.8780 1.2010 0.0719 0.113 Uiso 1 1 calc GR . . . .
H7C H 0.8448 1.0522 0.0653 0.113 Uiso 1 1 calc GR . . . .
C9 C 0.69905(19) 0.74258(18) 0.08371(7) 0.0366(3) Uani 1 1 d . . . . .
C24 C 0.6621(3) 0.3916(2) 0.42806(9) 0.0548(5) Uani 1 1 d . . . . .
H24A H 0.6940 0.2790 0.4272 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.5440 0.4442 0.4387 0.082 Uiso 1 1 calc GR . . . .
H24C H 0.7151 0.4059 0.4615 0.082 Uiso 1 1 calc GR . . . .
C20 C 0.37789(19) 1.17153(17) 0.36620(10) 0.0473(4) Uani 1 1 d . . . . .
H20A H 0.4307 1.1841 0.4002 0.071 Uiso 1 1 calc GR . . . .
H20B H 0.2599 1.2286 0.3756 0.071 Uiso 1 1 calc GR . . . .
H20C H 0.4156 1.2138 0.3231 0.071 Uiso 1 1 calc GR . . . .
C2 C 1.2147(2) 0.5962(2) 0.08765(8) 0.0495(4) Uani 1 1 d . . . . .
H2A H 1.1512 0.5745 0.0609 0.074 Uiso 1 1 calc GR . . . .
H2B H 1.3298 0.5496 0.0701 0.074 Uiso 1 1 calc GR . . . .
H2C H 1.1777 0.7102 0.0863 0.074 Uiso 1 1 calc GR . . . .
C3 C 1.2462(2) 0.34824(18) 0.16196(9) 0.0471(4) Uani 1 1 d . . . . .
H3A H 1.2255 0.3054 0.2076 0.071 Uiso 1 1 calc GR . . . .
H3B H 1.3625 0.2988 0.1467 0.071 Uiso 1 1 calc GR . . . .
H3C H 1.1854 0.3265 0.1339 0.071 Uiso 1 1 calc GR . . . .
C5 C 0.89305(19) 1.05179(16) 0.15784(7) 0.0354(3) Uani 1 1 d . . . . .
C10 C 0.7233(3) 0.7861(3) 0.00997(9) 0.0622(5) Uani 1 1 d . . . . .
H10A H 0.6888 0.9003 0.0004 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.6584 0.7536 -0.0115 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.8383 0.7326 -0.0067 0.093 Uiso 1 1 calc GR . . . .
C6 C 0.7176(2) 1.13046(19) 0.18652(12) 0.0612(6) Uani 1 1 d . . . . .
H6A H 0.6514 1.0954 0.1671 0.092 Uiso 1 1 calc GR . . . .
H6B H 0.6798 1.2449 0.1767 0.092 Uiso 1 1 calc GR . . . .
H6C H 0.7077 1.1021 0.2343 0.092 Uiso 1 1 calc GR . . . .
C11 C 0.5208(2) 0.8248(3) 0.11033(10) 0.0583(5) Uani 1 1 d . . . . .
H11A H 0.5049 0.7895 0.1573 0.087 Uiso 1 1 calc GR . . . .
H11B H 0.4546 0.7989 0.0866 0.087 Uiso 1 1 calc GR . . . .
H11C H 0.4880 0.9389 0.1042 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.6250(2) 0.4475(2) 0.30969(9) 0.0504(4) Uani 1 1 d . . . . .
H23A H 0.6581 0.4935 0.2665 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.5076 0.5034 0.3213 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.6523 0.3361 0.3081 0.076 Uiso 1 1 calc GR . . . .
O6 O 0.65983(11) 0.62723(10) 0.36668(4) 0.02687(19) Uani 1 1 d . . . . .
H1 H 0.6379(16) 0.7878(18) 0.2334(8) 0.032 Uiso 1 1 d DR . . . .


_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
Si2 O4 1.6166(9) . ?
Si2 O5 1.6233(9) . ?
Si2 N1 1.7055(12) . ?
Si2 O6 1.6255(10) . ?
Si1 O2 1.6178(10) . ?
Si1 O1 1.6187(10) . ?
Si1 N1 1.7028(11) . ?
Si1 O3 1.6274(10) . ?
O4 C13 1.4416(16) . ?
O2 C5 1.4398(16) . ?
O1 C1 1.4418(16) . ?
O5 C17 1.4417(15) . ?
N1 H1 0.856(13) . ?
C13 C14 1.520(2) . ?
C13 C15 1.524(2) . ?
C13 C16 1.520(2) . ?
O3 C9 1.4346(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.520(2) . ?
C21 C22 1.515(2) . ?
C21 C24 1.517(2) . ?
C21 C23 1.517(2) . ?
C21 O6 1.4432(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C5 1.511(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C9 1.516(2) . ?
C1 C4 1.516(2) . ?
C1 C2 1.522(2) . ?
C1 C3 1.521(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.521(2) . ?
C17 C20 1.521(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C5 1.509(2) . ?
C9 C10 1.516(2) . ?
C9 C11 1.522(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C6 1.510(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O4 Si2 O5 107.46(5) . . ?
O4 Si2 N1 105.32(5) . . ?
O4 Si2 O6 114.34(5) . . ?
O5 Si2 N1 113.03(5) . . ?
O5 Si2 O6 105.41(5) . . ?
O6 Si2 N1 111.40(5) . . ?
O2 Si1 O1 106.96(5) . . ?
O2 Si1 N1 115.24(6) . . ?
O2 Si1 O3 106.44(5) . . ?
O1 Si1 N1 106.96(5) . . ?
O1 Si1 O3 113.02(5) . . ?
O3 Si1 N1 108.39(5) . . ?
C13 O4 Si2 130.82(8) . . ?
C5 O2 Si1 132.45(9) . . ?
C1 O1 Si1 132.58(9) . . ?
C17 O5 Si2 132.88(8) . . ?
Si2 N1 H1 109.7(11) . . ?
Si1 N1 Si2 134.90(7) . . ?
Si1 N1 H1 114.6(11) . . ?
O4 C13 C14 105.57(11) . . ?
O4 C13 C15 110.65(12) . . ?
O4 C13 C16 108.51(12) . . ?
C14 C13 C15 110.92(13) . . ?
C16 C13 C14 110.73(13) . . ?
C16 C13 C15 110.34(13) . . ?
C9 O3 Si1 135.99(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C22 C21 C24 111.36(14) . . ?
C22 C21 C23 110.69(14) . . ?
C24 C21 C23 109.63(14) . . ?
O6 C21 C22 111.11(11) . . ?
O6 C21 C24 105.56(11) . . ?
O6 C21 C23 108.31(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
O1 C1 C4 108.49(12) . . ?
O1 C1 C2 110.62(12) . . ?
O1 C1 C3 105.01(12) . . ?
C4 C1 C2 111.25(14) . . ?
C4 C1 C3 110.62(13) . . ?
C3 C1 C2 110.65(13) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
O5 C17 C18 108.85(11) . . ?
O5 C17 C19 110.43(11) . . ?
O5 C17 C20 105.28(11) . . ?
C18 C17 C19 111.19(13) . . ?
C18 C17 C20 110.75(13) . . ?
C20 C17 C19 110.17(13) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
O3 C9 C12 110.93(13) . . ?
O3 C9 C10 105.49(13) . . ?
O3 C9 C11 108.99(13) . . ?
C12 C9 C11 110.67(15) . . ?
C10 C9 C12 110.54(15) . . ?
C10 C9 C11 110.09(15) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C5 C8 105.60(13) . . ?
O2 C5 C7 108.77(13) . . ?
O2 C5 C6 110.69(12) . . ?
C7 C5 C8 110.23(16) . . ?
C7 C5 C6 111.02(17) . . ?
C6 C5 C8 110.38(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 O6 Si2 132.15(8) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id TPG-01-161
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_a377_0ma
_database_code_depnum_ccdc_archive 'CCDC 1951791'
loop_
_audit_author_name
_audit_author_address
'Ningxin Jiang'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_audit_creation_date             2018-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.05(C48 H108 N2 O12 Si4 Sm)'
_chemical_formula_sum            'C2.34 H5.27 N0.10 O0.59 Si0.20 Sm0.05'
_chemical_formula_weight         56.98
_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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.438(5)
_cell_length_b                   15.090(3)
_cell_length_c                   21.412(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.444(6)
_cell_angle_gamma                90
_cell_volume                     6447(2)
_cell_formula_units_Z            82
_cell_measurement_reflns_used    6683
_cell_measurement_temperature    107(2)
_cell_measurement_theta_max      26.269
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1126 before and 0.0834 after correction. The Ratio of minimum to maximum transmission is 0.7776. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1689
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85838
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_temperature      106.92
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9557
_reflns_number_total             15980
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         15980
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+33.9154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sm1-O1A \\sim Sm1-O1B
 with sigma of 0.002
 Si1-O1A \\sim Si1-O1B
 with sigma of 0.002
 C2A-C1A \\sim C4A-C1A \\sim C3A-C1A
 with sigma of 0.002
 Sm1-O7B \\sim Sm1-O7A
 with sigma of 0.002
 Si3-O7B \\sim Si3-O7A
 with sigma of 0.002
 C26A-C25A \\sim C28A-C25A \\sim C27A-C25A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C3B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C2B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O1A) = Uanis(O1B)
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(O7B) = Uanis(O7A)
Uanis(C26B) = Uanis(C26A)
Uanis(C28B) = Uanis(C28A)
Uanis(C25A) = Uanis(C25B)
Uanis(C27A) = Uanis(C27B)
4. Same fragment restrains
{O1B, C1B, C2B, C3B, C4B} sigma for 1-2: 0.002, 1-3: 0.004
as
{O1A, C1A, C2A, C3A, C4A}
{O7B, C25B, C26B, C27B, C28B} sigma for 1-2: 0.002, 1-3: 0.004
as
{O7A, C25A, C26A, C27A, C28A}
5. Others
 Sof(O1B)=Sof(C1B)=Sof(C2B)=Sof(H2BB)=Sof(H2BC)=Sof(H2BD)=Sof(C3B)=Sof(H3BB)=
 Sof(H3BC)=Sof(H3BD)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(1)
 Sof(O1A)=Sof(C1A)=Sof(C2A)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=Sof(C3A)=Sof(H3AB)=
 Sof(H3AC)=Sof(H3AD)=Sof(C4A)=Sof(H4AB)=Sof(H4AC)=Sof(H4AD)=FVAR(1)
 Sof(O7B)=Sof(C25B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(O7A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
6.a Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C00R(H00D,H00E,H00F), C00T(H00G,H00H,H00I), C00W(H00J,
 H00K,H00L), C00X(H00M,H00N,H00O), C01A(H01A,H01B,H01C), C01B(H01D,H01E,H01F),
 C01C(H01G,H01H,H01I), C01D(H01J,H01K,H01L), C01E(H01M,H01N,H01O), C01F(H01P,
 H01Q,H01R), C01G(H01S,H01T,H01U), C01H(H01V,H01W,H01X), C01I(H01Y,H,HA),
 C01J(H01Z,HB,HC), C01K(H01,HD,HE), C01L(H0AA,HF,HG), C01M(H1AA,HH,HI),
 C01N(H2AA,HJ,HK), C01O(H3AA,HL,HM), C01P(H4AA,HN,HO), C01Q(H5AA,HP,HQ),
 C01R(H6AA,HR,HS), C010(H7AA,HT,HU), C011(H8AA,HV,HW), C014(H9AA,HX,HY),
 C015(H0BA,HZ,H5BA), C016(H1BA,H6BA,H7BA), C017(H2BA,H8BA,H9BA), C018(H3BA,H0CA,
 H1CA), C2A(H2AB,H2AC,H2AD), C3A(H3AB,H3AC,H3AD), C4A(H4AB,H4AC,H4AD), C2B(H2BB,
 H2BC,H2BD), C3B(H3BB,H3BC,H3BD), C4B(H4BA,H4BB,H4BC), C26A(H26A,H26B,H26C),
 C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C26B(H26D,H26E,H26F), C27B(H27D,
 H27E,H27F), C28B(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.50212(2) 0.62026(2) 0.74727(2) 0.01938(9) Uani 1 1 d D . . . .
Si1 Si 0.41461(9) 0.43410(11) 0.72840(8) 0.0231(4) Uani 1 1 d D . . . .
Si2 Si 0.57755(9) 0.42874(11) 0.79964(8) 0.0229(4) Uani 1 1 d . . . . .
Si3 Si 0.48132(8) 0.79281(11) 0.64698(8) 0.0208(4) Uani 1 1 d D . . . .
Si4 Si 0.53670(8) 0.82414(11) 0.80870(8) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.3855(2) 0.4029(3) 0.6502(2) 0.0476(14) Uani 1 1 d . . . . .
O3 O 0.37123(19) 0.3781(3) 0.76316(19) 0.0302(10) Uani 1 1 d . . . . .
O4 O 0.60611(19) 0.5233(3) 0.7776(2) 0.0234(9) Uani 1 1 d . . . . .
O5 O 0.6163(2) 0.3453(3) 0.7812(2) 0.0314(10) Uani 1 1 d . . . . .
O6 O 0.6071(2) 0.4331(3) 0.8820(2) 0.0312(10) Uani 1 1 d . . . . .
O8 O 0.4010(2) 0.8098(3) 0.6082(2) 0.0305(10) Uani 1 1 d . . . . .
O9 O 0.5170(2) 0.8494(3) 0.60404(19) 0.0254(9) Uani 1 1 d . . . . .
O10 O 0.52247(19) 0.7288(3) 0.84339(18) 0.0218(9) Uani 1 1 d . . . . .
O11 O 0.6180(2) 0.8386(3) 0.84347(19) 0.0247(9) Uani 1 1 d . . . . .
O12 O 0.5057(2) 0.9069(3) 0.83705(19) 0.0259(9) Uani 1 1 d . . . . .
N1 N 0.4962(2) 0.4424(3) 0.7638(2) 0.0220(11) Uani 1 1 d . . . . .
N2 N 0.5081(2) 0.7972(3) 0.7291(2) 0.0215(11) Uani 1 1 d . . . . .
C00K C 0.5382(3) 0.7018(4) 0.9126(3) 0.0304(15) Uani 1 1 d . . . . .
C00L C 0.6640(3) 0.9096(4) 0.8763(3) 0.0281(14) Uani 1 1 d . . . . .
C00N C 0.6720(3) 0.5544(5) 0.7824(3) 0.0318(16) Uani 1 1 d . . . . .
C00O C 0.4250(3) 0.4062(4) 0.8831(3) 0.0346(16) Uani 1 1 d . . . . .
H00A H 0.467157 0.419777 0.877114 0.052 Uiso 1 1 calc GR . . . .
H00B H 0.434594 0.379192 0.927221 0.052 Uiso 1 1 calc GR . . . .
H00C H 0.399432 0.460996 0.879871 0.052 Uiso 1 1 calc GR . . . .
C00P C 0.4445(3) 0.9563(4) 0.8149(3) 0.0319(15) Uani 1 1 d . . . . .
C00Q C 0.3844(3) 0.3424(4) 0.8289(3) 0.0297(15) Uani 1 1 d . . . . .
C00R C 0.4999(3) 0.6161(4) 0.9090(3) 0.0360(16) Uani 1 1 d . . . . .
H00D H 0.451755 0.627289 0.887199 0.054 Uiso 1 1 calc GR . . . .
H00E H 0.509479 0.593448 0.954410 0.054 Uiso 1 1 calc GR . . . .
H00F H 0.513858 0.572231 0.882897 0.054 Uiso 1 1 calc GR . . . .
C00S C 0.3586(3) 0.8732(5) 0.5618(3) 0.0331(15) Uani 1 1 d . . . . .
C00T C 0.5537(3) 0.2108(4) 0.7416(3) 0.0375(17) Uani 1 1 d . . . . .
H00G H 0.576926 0.182774 0.785306 0.056 Uiso 1 1 calc GR . . . .
H00H H 0.542340 0.165660 0.706300 0.056 Uiso 1 1 calc GR . . . .
H00I H 0.512514 0.239116 0.741574 0.056 Uiso 1 1 calc GR . . . .
C00U C 0.5994(3) 0.2808(4) 0.7287(3) 0.0322(15) Uani 1 1 d . . . . .
C00V C 0.6386(4) 0.3740(5) 0.9382(3) 0.0381(16) Uani 1 1 d . . . . .
C00W C 0.6365(3) 0.8471(4) 0.6712(3) 0.0339(16) Uani 1 1 d . . . . .
H00J H 0.626572 0.840628 0.712141 0.051 Uiso 1 1 calc GR . . . .
H00K H 0.678114 0.880785 0.681228 0.051 Uiso 1 1 calc GR . . . .
H00L H 0.641696 0.788313 0.654209 0.051 Uiso 1 1 calc GR . . . .
C00X C 0.6644(4) 0.6521(5) 0.7677(4) 0.051(2) Uani 1 1 d . . . . .
H00M H 0.630017 0.661700 0.723195 0.077 Uiso 1 1 calc GR . . . .
H00N H 0.707208 0.676410 0.768880 0.077 Uiso 1 1 calc GR . . . .
H00O H 0.651103 0.681853 0.801612 0.077 Uiso 1 1 calc GR . . . .
C00Y C 0.3450(4) 0.3332(5) 0.6094(3) 0.0410(18) Uani 1 1 d . . . . .
C01A C 0.5176(4) 0.7710(5) 0.9511(3) 0.048(2) Uani 1 1 d . . . . .
H01A H 0.542404 0.825861 0.951905 0.073 Uiso 1 1 calc GR . . . .
H01B H 0.527508 0.750404 0.997104 0.073 Uiso 1 1 calc GR . . . .
H01C H 0.469429 0.782290 0.929459 0.073 Uiso 1 1 calc GR . . . .
C01B C 0.5909(3) 0.9013(5) 0.5526(3) 0.0403(18) Uani 1 1 d . . . . .
H01D H 0.595892 0.841485 0.537271 0.060 Uiso 1 1 calc GR . . . .
H01E H 0.631660 0.935591 0.559119 0.060 Uiso 1 1 calc GR . . . .
H01F H 0.552467 0.930577 0.518866 0.060 Uiso 1 1 calc GR . . . .
C01C C 0.6136(3) 0.6797(5) 0.9445(3) 0.0457(19) Uani 1 1 d . . . . .
H01G H 0.624369 0.632019 0.919018 0.069 Uiso 1 1 calc GR . . . .
H01H H 0.624416 0.660535 0.991024 0.069 Uiso 1 1 calc GR . . . .
H01I H 0.639929 0.732496 0.943737 0.069 Uiso 1 1 calc GR . . . .
C01D C 0.3725(4) 0.9664(5) 0.5911(4) 0.050(2) Uani 1 1 d . . . . .
H01J H 0.363995 0.968491 0.633069 0.075 Uiso 1 1 calc GR . . . .
H01K H 0.343149 1.008749 0.559076 0.075 Uiso 1 1 calc GR . . . .
H01L H 0.419427 0.981853 0.600173 0.075 Uiso 1 1 calc GR . . . .
C01E C 0.4205(4) 0.2547(4) 0.8340(4) 0.050(2) Uani 1 1 d . . . . .
H01M H 0.393519 0.215490 0.797664 0.075 Uiso 1 1 calc GR . . . .
H01N H 0.427165 0.227036 0.877336 0.075 Uiso 1 1 calc GR . . . .
H01O H 0.464064 0.265048 0.830130 0.075 Uiso 1 1 calc GR . . . .
C01F C 0.3691(4) 0.8703(5) 0.4944(3) 0.051(2) Uani 1 1 d . . . . .
H01P H 0.416277 0.882492 0.502062 0.076 Uiso 1 1 calc GR . . . .
H01Q H 0.340784 0.915108 0.464033 0.076 Uiso 1 1 calc GR . . . .
H01R H 0.357108 0.811443 0.474195 0.076 Uiso 1 1 calc GR . . . .
C01G C 0.7250(4) 0.5335(6) 0.8487(4) 0.057(2) Uani 1 1 d . . . . .
H01S H 0.713042 0.559880 0.884626 0.086 Uiso 1 1 calc GR . . . .
H01T H 0.767983 0.557725 0.850310 0.086 Uiso 1 1 calc GR . . . .
H01U H 0.728854 0.469058 0.854744 0.086 Uiso 1 1 calc GR . . . .
C01H C 0.2877(3) 0.8452(5) 0.5519(4) 0.057(2) Uani 1 1 d . . . . .
H01V H 0.279896 0.784751 0.533887 0.085 Uiso 1 1 calc GR . . . .
H01W H 0.255833 0.885691 0.520295 0.085 Uiso 1 1 calc GR . . . .
H01X H 0.281618 0.846957 0.595030 0.085 Uiso 1 1 calc GR . . . .
C01I C 0.5989(4) 0.2898(5) 0.9295(4) 0.056(2) Uani 1 1 d . . . . .
H01Y H 0.553569 0.303645 0.927484 0.084 Uiso 1 1 calc GR . . . .
H H 0.620891 0.250378 0.967642 0.084 Uiso 1 1 calc GR . . . .
HA H 0.596507 0.260518 0.887873 0.084 Uiso 1 1 calc GR . . . .
C01J C 0.6374(4) 0.4247(6) 0.9989(3) 0.059(2) Uani 1 1 d . . . . .
H01Z H 0.665449 0.477740 1.005519 0.089 Uiso 1 1 calc GR . . . .
HB H 0.654675 0.386874 1.038787 0.089 Uiso 1 1 calc GR . . . .
HC H 0.591246 0.442233 0.991696 0.089 Uiso 1 1 calc GR . . . .
C01K C 0.6914(4) 0.5086(5) 0.7277(4) 0.052(2) Uani 1 1 d . . . . .
H01 H 0.696298 0.444724 0.736548 0.078 Uiso 1 1 calc GR . . . .
HD H 0.733925 0.532911 0.728092 0.078 Uiso 1 1 calc GR . . . .
HE H 0.656309 0.518916 0.683655 0.078 Uiso 1 1 calc GR . . . .
C01L C 0.6583(4) 0.9326(5) 0.9432(3) 0.049(2) Uani 1 1 d . . . . .
H0AA H 0.612262 0.950868 0.935791 0.074 Uiso 1 1 calc GR . . . .
HF H 0.689113 0.981189 0.964386 0.074 Uiso 1 1 calc GR . . . .
HG H 0.669866 0.880548 0.972639 0.074 Uiso 1 1 calc GR . . . .
C01M C 0.4381(4) 0.9957(5) 0.8779(4) 0.050(2) Uani 1 1 d . . . . .
H1AA H 0.434039 0.947681 0.907061 0.075 Uiso 1 1 calc GR . . . .
HH H 0.398114 1.033332 0.865243 0.075 Uiso 1 1 calc GR . . . .
HI H 0.477898 1.031209 0.901893 0.075 Uiso 1 1 calc GR . . . .
C01N C 0.3156(4) 0.3275(6) 0.8331(4) 0.062(3) Uani 1 1 d . . . . .
H2AA H 0.293502 0.384758 0.831491 0.092 Uiso 1 1 calc GR . . . .
HJ H 0.320868 0.297293 0.875218 0.092 Uiso 1 1 calc GR . . . .
HK H 0.288248 0.290875 0.795148 0.092 Uiso 1 1 calc GR . . . .
C01O C 0.3785(5) 0.2453(6) 0.6286(5) 0.085(3) Uani 1 1 d . . . . .
H3AA H 0.422351 0.246944 0.623929 0.128 Uiso 1 1 calc GR . . . .
HL H 0.350717 0.199297 0.599111 0.128 Uiso 1 1 calc GR . . . .
HM H 0.384608 0.232006 0.675214 0.128 Uiso 1 1 calc GR . . . .
C01P C 0.3363(5) 0.3591(7) 0.5381(4) 0.080(3) Uani 1 1 d . . . . .
H4AA H 0.315567 0.417843 0.528046 0.121 Uiso 1 1 calc GR . . . .
HN H 0.307627 0.315618 0.506664 0.121 Uiso 1 1 calc GR . . . .
HO H 0.380260 0.360580 0.533762 0.121 Uiso 1 1 calc GR . . . .
C01Q C 0.2761(4) 0.3298(6) 0.6147(4) 0.071(3) Uani 1 1 d . . . . .
H5AA H 0.281295 0.321751 0.661790 0.106 Uiso 1 1 calc GR . . . .
HP H 0.250522 0.280119 0.588052 0.106 Uiso 1 1 calc GR . . . .
HQ H 0.252255 0.385354 0.597824 0.106 Uiso 1 1 calc GR . . . .
C01R C 0.7101(4) 0.3544(7) 0.9446(4) 0.079(3) Uani 1 1 d . . . . .
H6AA H 0.709789 0.322728 0.904512 0.119 Uiso 1 1 calc GR . . . .
HR H 0.731835 0.317574 0.984352 0.119 Uiso 1 1 calc GR . . . .
HS H 0.734781 0.410117 0.949027 0.119 Uiso 1 1 calc GR . . . .
C010 C 0.3847(3) 0.8958(5) 0.7786(4) 0.0404(18) Uani 1 1 d . . . . .
H7AA H 0.389592 0.871345 0.738214 0.061 Uiso 1 1 calc GR . . . .
HT H 0.343109 0.930025 0.765916 0.061 Uiso 1 1 calc GR . . . .
HU H 0.383358 0.847231 0.808484 0.061 Uiso 1 1 calc GR . . . .
C011 C 0.5648(4) 0.3234(5) 0.6600(3) 0.0447(19) Uani 1 1 d . . . . .
H8AA H 0.523701 0.353032 0.658841 0.067 Uiso 1 1 calc GR . . . .
HV H 0.553536 0.277529 0.625245 0.067 Uiso 1 1 calc GR . . . .
HW H 0.594889 0.366917 0.651898 0.067 Uiso 1 1 calc GR . . . .
C012 C 0.5796(3) 0.8957(4) 0.6187(3) 0.0304(15) Uani 1 1 d . . . . .
C014 C 0.5709(4) 0.9891(4) 0.6423(3) 0.0392(17) Uani 1 1 d . . . . .
H9AA H 0.534642 1.019501 0.606855 0.059 Uiso 1 1 calc GR . . . .
HX H 0.612700 1.022382 0.652467 0.059 Uiso 1 1 calc GR . . . .
HY H 0.559811 0.985042 0.682749 0.059 Uiso 1 1 calc GR . . . .
C015 C 0.4504(4) 1.0297(4) 0.7681(4) 0.0442(19) Uani 1 1 d . . . . .
H0BA H 0.485830 1.071156 0.793430 0.066 Uiso 1 1 calc GR . . . .
HZ H 0.407711 1.061438 0.749370 0.066 Uiso 1 1 calc GR . . . .
H5BA H 0.461535 1.003486 0.731629 0.066 Uiso 1 1 calc GR . . . .
C016 C 0.6663(4) 0.2379(5) 0.7334(4) 0.053(2) Uani 1 1 d . . . . .
H1BA H 0.695672 0.283073 0.726035 0.080 Uiso 1 1 calc GR . . . .
H6BA H 0.657637 0.191506 0.699244 0.080 Uiso 1 1 calc GR . . . .
H7BA H 0.688048 0.211684 0.778058 0.080 Uiso 1 1 calc GR . . . .
C017 C 0.6487(3) 0.9912(4) 0.8307(3) 0.0399(17) Uani 1 1 d . . . . .
H2BA H 0.651999 0.975488 0.787606 0.060 Uiso 1 1 calc GR . . . .
H8BA H 0.681016 1.038133 0.852134 0.060 Uiso 1 1 calc GR . . . .
H9BA H 0.603256 1.012185 0.823185 0.060 Uiso 1 1 calc GR . . . .
C018 C 0.7329(3) 0.8732(5) 0.8861(4) 0.0460(19) Uani 1 1 d . . . . .
H3BA H 0.741411 0.820203 0.914415 0.069 Uiso 1 1 calc GR . . . .
H0CA H 0.766873 0.918211 0.907846 0.069 Uiso 1 1 calc GR . . . .
H1CA H 0.734869 0.857832 0.842409 0.069 Uiso 1 1 calc GR . . . .
O1A O 0.3915(3) 0.5411(3) 0.7263(14) 0.0332(11) Uani 0.270(8) 1 d D . P A 1
C1A C 0.3280(5) 0.5855(7) 0.7143(8) 0.039(2) Uani 0.270(8) 1 d D . P A 1
C2A C 0.3400(10) 0.6820(7) 0.7025(14) 0.049(3) Uani 0.270(8) 1 d D . P A 1
H2AB H 0.379301 0.703625 0.739762 0.074 Uiso 0.270(8) 1 calc GR . P A 1
H2AC H 0.300636 0.717016 0.699887 0.074 Uiso 0.270(8) 1 calc GR . P A 1
H2AD H 0.347865 0.687662 0.660421 0.074 Uiso 0.270(8) 1 calc GR . P A 1
C3A C 0.3067(11) 0.5751(17) 0.7740(10) 0.054(3) Uani 0.270(8) 1 d D . P A 1
H3AB H 0.310122 0.512612 0.787421 0.081 Uiso 0.270(8) 1 calc GR . P A 1
H3AC H 0.260201 0.594949 0.761750 0.081 Uiso 0.270(8) 1 calc GR . P A 1
H3AD H 0.335900 0.610883 0.811443 0.081 Uiso 0.270(8) 1 calc GR . P A 1
C4A C 0.2749(10) 0.5474(17) 0.6519(10) 0.064(3) Uani 0.270(8) 1 d D . P A 1
H4AB H 0.294771 0.534129 0.618453 0.095 Uiso 0.270(8) 1 calc GR . P A 1
H4AC H 0.238632 0.590634 0.633446 0.095 Uiso 0.270(8) 1 calc GR . P A 1
H4AD H 0.256799 0.492878 0.663619 0.095 Uiso 0.270(8) 1 calc GR . P A 1
O1B O 0.3912(2) 0.5411(3) 0.7247(6) 0.0332(11) Uani 0.730(8) 1 d D . P A 2
C1B C 0.3281(3) 0.5892(4) 0.7019(4) 0.039(2) Uani 0.730(8) 1 d D . P A 2
C2B C 0.3446(5) 0.6806(5) 0.7329(6) 0.049(3) Uani 0.730(8) 1 d D U P A 2
H2BB H 0.362759 0.675342 0.781956 0.074 Uiso 0.730(8) 1 calc GR . P A 2
H2BC H 0.303734 0.716708 0.718993 0.074 Uiso 0.730(8) 1 calc GR . P A 2
H2BD H 0.377802 0.708943 0.717972 0.074 Uiso 0.730(8) 1 calc GR . P A 2
C3B C 0.2770(5) 0.5429(7) 0.7241(6) 0.054(3) Uani 0.730(8) 1 d D U P A 2
H3BB H 0.268926 0.483007 0.705084 0.081 Uiso 0.730(8) 1 calc GR . P A 2
H3BC H 0.235018 0.576460 0.708485 0.081 Uiso 0.730(8) 1 calc GR . P A 2
H3BD H 0.294158 0.539128 0.773219 0.081 Uiso 0.730(8) 1 calc GR . P A 2
C4B C 0.3018(5) 0.5969(8) 0.6261(4) 0.064(3) Uani 0.730(8) 1 d D . P A 2
H4BA H 0.324566 0.645912 0.613084 0.095 Uiso 0.730(8) 1 calc GR . P A 2
H4BB H 0.253507 0.608316 0.609404 0.095 Uiso 0.730(8) 1 calc GR . P A 2
H4BC H 0.310468 0.541522 0.606749 0.095 Uiso 0.730(8) 1 calc GR . P A 2
O7A O 0.4905(7) 0.6833(3) 0.6340(3) 0.0255(10) Uani 0.582(9) 1 d D . P A 3
C25A C 0.4882(5) 0.6310(5) 0.5766(3) 0.0320(19) Uani 0.582(9) 1 d D . P A 3
C26A C 0.4875(7) 0.5347(5) 0.5975(5) 0.033(3) Uani 0.582(9) 1 d D . P A 3
H26A H 0.528209 0.522169 0.636465 0.049 Uiso 0.582(9) 1 calc GR . P A 3
H26B H 0.485815 0.495794 0.560285 0.049 Uiso 0.582(9) 1 calc GR . P A 3
H26C H 0.448058 0.524145 0.609304 0.049 Uiso 0.582(9) 1 calc GR . P A 3
C27A C 0.5503(6) 0.6484(8) 0.5598(6) 0.052(3) Uani 0.582(9) 1 d D . P A 3
H27A H 0.551308 0.710975 0.547855 0.078 Uiso 0.582(9) 1 calc GR . P A 3
H27B H 0.548920 0.611155 0.521831 0.078 Uiso 0.582(9) 1 calc GR . P A 3
H27C H 0.590470 0.634409 0.598832 0.078 Uiso 0.582(9) 1 calc GR . P A 3
C28A C 0.4247(7) 0.6508(9) 0.5165(6) 0.058(4) Uani 0.582(9) 1 d D . P A 3
H28A H 0.385561 0.643248 0.529281 0.086 Uiso 0.582(9) 1 calc GR . P A 3
H28B H 0.421446 0.610066 0.479799 0.086 Uiso 0.582(9) 1 calc GR . P A 3
H28C H 0.426210 0.711999 0.501691 0.086 Uiso 0.582(9) 1 calc GR . P A 3
O7B O 0.4891(10) 0.6831(3) 0.6336(4) 0.0255(10) Uani 0.418(9) 1 d D . P A 4
C25B C 0.4747(6) 0.6316(6) 0.5729(4) 0.0320(19) Uani 0.418(9) 1 d D . P A 4
C26B C 0.5096(9) 0.5429(6) 0.5952(7) 0.033(3) Uani 0.418(9) 1 d D . P A 4
H26D H 0.557666 0.552804 0.619111 0.049 Uiso 0.418(9) 1 calc GR . P A 4
H26E H 0.502829 0.505646 0.555794 0.049 Uiso 0.418(9) 1 calc GR . P A 4
H26F H 0.490791 0.513309 0.625084 0.049 Uiso 0.418(9) 1 calc GR . P A 4
C27B C 0.5030(10) 0.6775(10) 0.5257(6) 0.052(3) Uani 0.418(9) 1 d D . P A 4
H27D H 0.476165 0.730181 0.506416 0.078 Uiso 0.418(9) 1 calc GR . P A 4
H27E H 0.501705 0.636717 0.489665 0.078 Uiso 0.418(9) 1 calc GR . P A 4
H27F H 0.549493 0.695182 0.550806 0.078 Uiso 0.418(9) 1 calc GR . P A 4
C28B C 0.3995(7) 0.6168(14) 0.5386(9) 0.058(4) Uani 0.418(9) 1 d D . P A 4
H28D H 0.382565 0.585754 0.569330 0.086 Uiso 0.418(9) 1 calc GR . P A 4
H28E H 0.390828 0.581019 0.498086 0.086 Uiso 0.418(9) 1 calc GR . P A 4
H28F H 0.376872 0.674147 0.526289 0.086 Uiso 0.418(9) 1 calc GR . P A 4


_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 Si1 3.3196(18) . ?
Sm1 Si2 3.3012(18) . ?
Sm1 Si3 3.2999(17) . ?
Sm1 Si4 3.3214(18) . ?
Sm1 O4 2.544(4) . ?
Sm1 O10 2.541(4) . ?
Sm1 N1 2.716(5) . ?
Sm1 N2 2.707(5) . ?
Sm1 O1A 2.545(4) . ?
Sm1 O1B 2.545(4) . ?
Sm1 O7A 2.531(4) . ?
Sm1 O7B 2.531(4) . ?
Si1 O2 1.627(4) . ?
Si1 O3 1.625(4) . ?
Si1 N1 1.637(5) . ?
Si1 O1A 1.685(5) . ?
Si1 O1B 1.685(5) . ?
Si2 O4 1.687(4) . ?
Si2 O5 1.634(4) . ?
Si2 O6 1.642(4) . ?
Si2 N1 1.641(5) . ?
Si3 O8 1.636(4) . ?
Si3 O9 1.635(4) . ?
Si3 N2 1.640(5) . ?
Si3 O7A 1.699(4) . ?
Si3 O7B 1.699(4) . ?
Si4 O10 1.696(4) . ?
Si4 O11 1.640(4) . ?
Si4 O12 1.633(4) . ?
Si4 N2 1.637(5) . ?
O2 C00Y 1.439(7) . ?
O3 C00Q 1.436(7) . ?
O4 C00N 1.456(7) . ?
O5 C00U 1.430(7) . ?
O6 C00V 1.451(7) . ?
O8 C00S 1.438(7) . ?
O9 C012 1.442(7) . ?
O10 C00K 1.453(6) . ?
O11 C00L 1.451(7) . ?
O12 C00P 1.431(7) . ?
C00K C00R 1.517(8) . ?
C00K C01A 1.494(9) . ?
C00K C01C 1.545(9) . ?
C00L C01L 1.523(9) . ?
C00L C017 1.530(8) . ?
C00L C018 1.516(9) . ?
C00N C00X 1.503(9) . ?
C00N C01G 1.493(9) . ?
C00N C01K 1.543(9) . ?
C00O C00Q 1.513(8) . ?
C00P C01M 1.525(9) . ?
C00P C010 1.534(9) . ?
C00P C015 1.529(9) . ?
C00Q C01E 1.516(9) . ?
C00Q C01N 1.526(9) . ?
C00S C01D 1.525(9) . ?
C00S C01F 1.541(9) . ?
C00S C01H 1.515(9) . ?
C00T C00U 1.535(9) . ?
C00U C011 1.525(9) . ?
C00U C016 1.543(9) . ?
C00V C01I 1.502(10) . ?
C00V C01J 1.517(10) . ?
C00V C01R 1.517(10) . ?
C00W C012 1.512(8) . ?
C00Y C01O 1.493(11) . ?
C00Y C01P 1.519(10) . ?
C00Y C01Q 1.523(10) . ?
C01B C012 1.523(8) . ?
C012 C014 1.531(9) . ?
O1A C1A 1.452(8) . ?
C1A C2A 1.516(5) . ?
C1A C3A 1.516(5) . ?
C1A C4A 1.516(5) . ?
O1B C1B 1.452(7) . ?
C1B C2B 1.516(5) . ?
C1B C3B 1.516(5) . ?
C1B C4B 1.515(5) . ?
O7A C25A 1.447(7) . ?
C25A C26A 1.523(5) . ?
C25A C27A 1.522(5) . ?
C25A C28A 1.522(5) . ?
O7B C25B 1.447(7) . ?
C25B C26B 1.522(5) . ?
C25B C27B 1.522(5) . ?
C25B C28B 1.522(5) . ?

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
Si1 Sm1 Si4 150.04(4) . . ?
Si2 Sm1 Si1 59.03(4) . . ?
Si2 Sm1 Si4 131.73(4) . . ?
Si3 Sm1 Si1 130.74(4) . . ?
Si3 Sm1 Si2 147.64(4) . . ?
Si3 Sm1 Si4 58.96(4) . . ?
O4 Sm1 Si1 87.01(9) . . ?
O4 Sm1 Si2 30.15(9) . . ?
O4 Sm1 Si3 121.14(9) . . ?
O4 Sm1 Si4 112.57(9) . . ?
O4 Sm1 N1 58.46(14) . . ?
O4 Sm1 N2 121.36(13) . . ?
O4 Sm1 O1A 116.64(15) . . ?
O4 Sm1 O1B 116.72(13) . . ?
O10 Sm1 Si1 124.50(9) . . ?
O10 Sm1 Si2 111.82(9) . . ?
O10 Sm1 Si3 87.74(9) . . ?
O10 Sm1 Si4 30.05(9) . . ?
O10 Sm1 O4 106.82(13) . . ?
O10 Sm1 N1 122.26(13) . . ?
O10 Sm1 N2 58.48(13) . . ?
O10 Sm1 O1A 108.6(5) . . ?
O10 Sm1 O1B 109.1(2) . . ?
N1 Sm1 Si1 29.36(11) . . ?
N1 Sm1 Si2 29.67(11) . . ?
N1 Sm1 Si3 149.66(10) . . ?
N1 Sm1 Si4 151.38(10) . . ?
N2 Sm1 Si1 150.61(10) . . ?
N2 Sm1 Si2 150.32(11) . . ?
N2 Sm1 Si3 29.64(10) . . ?
N2 Sm1 Si4 29.32(10) . . ?
N2 Sm1 N1 179.23(14) . . ?
O1A Sm1 Si1 29.83(10) . . ?
O1A Sm1 Si2 87.6(2) . . ?
O1A Sm1 Si3 111.1(4) . . ?
O1A Sm1 Si4 124.3(3) . . ?
O1A Sm1 N1 58.28(19) . . ?
O1A Sm1 N2 121.84(19) . . ?
O1B Sm1 Si1 29.83(10) . . ?
O1B Sm1 Si2 87.79(12) . . ?
O1B Sm1 Si3 110.62(18) . . ?
O1B Sm1 Si4 124.58(14) . . ?
O1B Sm1 N1 58.41(15) . . ?
O1B Sm1 N2 121.70(15) . . ?
O7A Sm1 Si1 110.4(2) . . ?
O7A Sm1 Si2 121.25(16) . . ?
O7A Sm1 Si3 30.40(9) . . ?
O7A Sm1 Si4 87.76(13) . . ?
O7A Sm1 O4 103.3(3) . . ?
O7A Sm1 O10 117.48(14) . . ?
O7A Sm1 N1 120.24(14) . . ?
O7A Sm1 N2 59.01(14) . . ?
O7B Sm1 Si1 110.0(3) . . ?
O7B Sm1 Si2 121.5(2) . . ?
O7B Sm1 Si3 30.40(10) . . ?
O7B Sm1 Si4 87.95(16) . . ?
O7B Sm1 O4 103.8(4) . . ?
O7B Sm1 O10 117.61(15) . . ?
O7B Sm1 N1 120.11(15) . . ?
O7B Sm1 N2 59.14(15) . . ?
O2 Si1 Sm1 110.94(18) . . ?
O2 Si1 N1 116.2(3) . . ?
O2 Si1 O1A 104.5(9) . . ?
O2 Si1 O1B 103.5(4) . . ?
O3 Si1 Sm1 141.02(17) . . ?
O3 Si1 O2 104.6(2) . . ?
O3 Si1 N1 121.4(2) . . ?
O3 Si1 O1A 107.4(6) . . ?
O3 Si1 O1B 108.0(3) . . ?
N1 Si1 Sm1 54.44(16) . . ?
N1 Si1 O1A 101.2(3) . . ?
N1 Si1 O1B 101.4(3) . . ?
O1A Si1 Sm1 48.72(15) . . ?
O1B Si1 Sm1 48.71(15) . . ?
O4 Si2 Sm1 49.26(14) . . ?
O5 Si2 Sm1 145.22(17) . . ?
O5 Si2 O4 108.4(2) . . ?
O5 Si2 O6 105.0(2) . . ?
O5 Si2 N1 122.1(2) . . ?
O6 Si2 Sm1 106.19(17) . . ?
O6 Si2 O4 103.3(2) . . ?
N1 Si2 Sm1 55.02(17) . . ?
N1 Si2 O4 101.3(2) . . ?
N1 Si2 O6 115.1(2) . . ?
O8 Si3 Sm1 108.70(16) . . ?
O8 Si3 N2 115.4(2) . . ?
O8 Si3 O7A 103.5(5) . . ?
O8 Si3 O7B 102.5(7) . . ?
O9 Si3 Sm1 142.93(16) . . ?
O9 Si3 O8 104.8(2) . . ?
O9 Si3 N2 122.0(2) . . ?
O9 Si3 O7A 108.0(3) . . ?
O9 Si3 O7B 108.6(4) . . ?
N2 Si3 Sm1 54.73(17) . . ?
N2 Si3 O7A 101.4(3) . . ?
N2 Si3 O7B 101.7(3) . . ?
O7A Si3 Sm1 48.92(13) . . ?
O7B Si3 Sm1 48.92(14) . . ?
O10 Si4 Sm1 48.58(13) . . ?
O11 Si4 Sm1 110.47(16) . . ?
O11 Si4 O10 104.2(2) . . ?
O12 Si4 Sm1 142.53(17) . . ?
O12 Si4 O10 108.8(2) . . ?
O12 Si4 O11 103.8(2) . . ?
O12 Si4 N2 121.9(2) . . ?
N2 Si4 Sm1 54.07(17) . . ?
N2 Si4 O10 100.7(2) . . ?
N2 Si4 O11 115.9(2) . . ?
C00Y O2 Si1 139.1(4) . . ?
C00Q O3 Si1 134.8(4) . . ?
Si2 O4 Sm1 100.60(18) . . ?
C00N O4 Sm1 124.7(3) . . ?
C00N O4 Si2 134.0(4) . . ?
C00U O5 Si2 135.2(4) . . ?
C00V O6 Si2 138.3(4) . . ?
C00S O8 Si3 137.5(4) . . ?
C012 O9 Si3 136.1(4) . . ?
Si4 O10 Sm1 101.37(16) . . ?
C00K O10 Sm1 123.5(3) . . ?
C00K O10 Si4 132.3(4) . . ?
C00L O11 Si4 137.7(4) . . ?
C00P O12 Si4 136.4(4) . . ?
Si1 N1 Sm1 96.2(2) . . ?
Si1 N1 Si2 168.4(3) . . ?
Si2 N1 Sm1 95.3(2) . . ?
Si3 N2 Sm1 95.6(2) . . ?
Si4 N2 Sm1 96.6(2) . . ?
Si4 N2 Si3 167.7(3) . . ?
O10 C00K C00R 105.5(5) . . ?
O10 C00K C01A 111.1(5) . . ?
O10 C00K C01C 109.1(5) . . ?
C00R C00K C01C 107.3(6) . . ?
C01A C00K C00R 111.2(6) . . ?
C01A C00K C01C 112.3(6) . . ?
O11 C00L C01L 110.5(5) . . ?
O11 C00L C017 109.6(5) . . ?
O11 C00L C018 104.8(5) . . ?
C01L C00L C017 110.1(6) . . ?
C018 C00L C01L 111.1(6) . . ?
C018 C00L C017 110.5(6) . . ?
O4 C00N C00X 105.9(5) . . ?
O4 C00N C01G 112.4(5) . . ?
O4 C00N C01K 109.0(6) . . ?
C00X C00N C01K 108.7(6) . . ?
C01G C00N C00X 113.1(7) . . ?
C01G C00N C01K 107.7(6) . . ?
O12 C00P C01M 106.2(6) . . ?
O12 C00P C010 110.6(5) . . ?
O12 C00P C015 107.9(5) . . ?
C01M C00P C010 110.6(6) . . ?
C01M C00P C015 110.7(6) . . ?
C015 C00P C010 110.7(6) . . ?
O3 C00Q C00O 111.4(5) . . ?
O3 C00Q C01E 108.0(5) . . ?
O3 C00Q C01N 105.3(5) . . ?
C00O C00Q C01E 111.4(6) . . ?
C00O C00Q C01N 110.3(6) . . ?
C01E C00Q C01N 110.3(6) . . ?
O8 C00S C01D 110.4(5) . . ?
O8 C00S C01F 110.9(5) . . ?
O8 C00S C01H 105.0(5) . . ?
C01D C00S C01F 109.8(6) . . ?
C01H C00S C01D 110.5(6) . . ?
C01H C00S C01F 110.2(6) . . ?
O5 C00U C00T 108.8(5) . . ?
O5 C00U C011 111.4(5) . . ?
O5 C00U C016 105.8(6) . . ?
C00T C00U C016 109.8(5) . . ?
C011 C00U C00T 110.2(6) . . ?
C011 C00U C016 110.7(6) . . ?
O6 C00V C01I 110.3(6) . . ?
O6 C00V C01J 104.7(6) . . ?
O6 C00V C01R 110.1(5) . . ?
C01I C00V C01J 110.2(6) . . ?
C01I C00V C01R 110.7(7) . . ?
C01J C00V C01R 110.8(7) . . ?
O2 C00Y C01O 111.0(6) . . ?
O2 C00Y C01P 104.3(6) . . ?
O2 C00Y C01Q 111.4(6) . . ?
C01O C00Y C01P 112.0(8) . . ?
C01O C00Y C01Q 109.4(7) . . ?
C01P C00Y C01Q 108.6(7) . . ?
O9 C012 C00W 111.1(5) . . ?
O9 C012 C01B 106.1(5) . . ?
O9 C012 C014 107.6(5) . . ?
C00W C012 C01B 111.0(5) . . ?
C00W C012 C014 111.3(6) . . ?
C01B C012 C014 109.6(5) . . ?
Si1 O1A Sm1 101.5(2) . . ?
C1A O1A Sm1 124.5(5) . . ?
C1A O1A Si1 134.0(6) . . ?
O1A C1A C2A 105.5(6) . . ?
O1A C1A C3A 110.8(6) . . ?
O1A C1A C4A 109.6(6) . . ?
C3A C1A C2A 111.2(8) . . ?
C4A C1A C2A 109.7(8) . . ?
C4A C1A C3A 110.0(8) . . ?
Si1 O1B Sm1 101.46(19) . . ?
C1B O1B Sm1 121.3(3) . . ?
C1B O1B Si1 136.0(4) . . ?
O1B C1B C2B 105.6(5) . . ?
O1B C1B C3B 110.7(6) . . ?
O1B C1B C4B 109.6(6) . . ?
C3B C1B C2B 111.2(7) . . ?
C4B C1B C2B 109.6(7) . . ?
C4B C1B C3B 110.1(7) . . ?
Si3 O7A Sm1 100.68(17) . . ?
C25A O7A Sm1 124.8(4) . . ?
C25A O7A Si3 134.4(4) . . ?
O7A C25A C26A 105.7(5) . . ?
O7A C25A C27A 110.2(6) . . ?
O7A C25A C28A 110.7(6) . . ?
C27A C25A C26A 109.8(7) . . ?
C28A C25A C26A 109.6(7) . . ?
C28A C25A C27A 110.8(8) . . ?
Si3 O7B Sm1 100.69(18) . . ?
C25B O7B Sm1 125.1(4) . . ?
C25B O7B Si3 132.3(6) . . ?
O7B C25B C26B 105.7(5) . . ?
O7B C25B C27B 110.2(6) . . ?
O7B C25B C28B 110.7(6) . . ?
C27B C25B C26B 109.8(7) . . ?
C28B C25B C26B 109.6(7) . . ?
C28B C25B C27B 110.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_a363_0ma
_database_code_depnum_ccdc_archive 'CCDC 1951792'
loop_
_audit_author_name
_audit_author_address
'Ningxin Jiang'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_audit_creation_date             2018-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Eu
_chemical_formula_moiety         '0.67(C48 H108 Eu N2 O12 Si4)'
_chemical_formula_sum            'C32 H72 Eu0.67 N1.33 O8 Si2.67'
_chemical_formula_weight         779.79
_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'
Eu Eu -0.1578 3.6682 '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'
Si Si 0.0817 0.0704 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.372(3)
_cell_length_b                   15.061(2)
_cell_length_c                   21.461(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.428(5)
_cell_angle_gamma                90
_cell_volume                     6430.3(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    102.5
_cell_measurement_theta_max      29.555
_cell_measurement_theta_min      2.347
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1144 before and 0.0832 after correction. The Ratio of minimum to maximum transmission is 0.6631. The λ/2 correction factor is Not present.'
_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    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2500
_exptl_crystal_preparation       N.A
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.154
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            169239
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_temperature      102.5
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          N.A.
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14571
_reflns_number_total             17268
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         17268
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+6.3303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si4-O10B \\sim Si4-O10A
 with sigma of 0.002
 Eu1-O10B \\sim Eu1-O10A
 with sigma of 0.002
 C39A-C37A \\sim C38A-C37A \\sim C40A-C37A
 with sigma of 0.005
 Eu1-O4B \\sim Eu1-O4A
 with sigma of 0.005
 Si2-O4B \\sim Si2-O4A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C37A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O10B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O10A) = Uanis(O10B)
Uanis(C37B) = Uanis(C37A)
Uanis(C40A) = Uanis(C40B)
Uanis(C38B) = Uanis(C38A)
Uanis(O4B) = Uanis(O4A)
Uanis(C13B) = Uanis(C13A)
Uanis(C14B) = Uanis(C14A)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
4. Same fragment restrains
{O10B, C37B, C38B, C39B, C40B} sigma for 1-2: 0.002, 1-3: 0.004
as
{O10A, C37A, C38A, C39A, C40A}
5. Others
 Sof(O10B)=Sof(C37B)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=
 Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(1)
 Sof(O10A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=
 Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Sof(O4B)=Sof(C13B)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15B)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(O4A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15A)=
 Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(2)
6.a Idealised Me refined as rotating group:
 C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C20(H20A,H20B,H20C), C2(H2A,H2B,H2C), C26(H26A,H26B,H26C),
 C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C11(H11A,H11B,
 H11C), C44(H44A,H44B,H44C), C24(H24A,H24B,H24C), C3(H3A,H3B,H3C), C10(H10A,
 H10B,H10C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C48(H48A,
 H48B,H48C), C30(H30A,H30B,H30C), C46(H46A,H46B,H46C), C43(H43A,H43B,H43C),
 C31(H31A,H31B,H31C), C47(H47A,H47B,H47C), C38B(H38D,H38E,H38F), C39B(H39D,H39E,
 H39F), C40B(H40D,H40E,H40F), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F),
 C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C16A(H16A,H16B,H16C), C16B(H16D,
 H16E,H16F), C18(H18A,H18B,H18C), C4(H4A,H4B,H4C), C34(H34A,H34B,H34C),
 C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C12(H12A,H12B,
 H12C), C7(H7A,H7B,H7C), C35(H35A,H35B,H35C)
;
_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
Eu1 Eu 0.74755(2) 0.62022(2) 0.50253(2) 0.01378(3) Uani 1 1 d D . . . .
Si1 Si 0.80887(3) 0.82382(4) 0.53710(3) 0.01545(11) Uani 1 1 d . . . . .
Si2 Si 0.64704(3) 0.79240(4) 0.48161(3) 0.01596(11) Uani 1 1 d D . . . .
Si4 Si 0.72852(3) 0.43479(4) 0.41482(3) 0.01715(11) Uani 1 1 d D . . . .
Si3 Si 0.80005(3) 0.42894(4) 0.57766(3) 0.01696(11) Uani 1 1 d . . . . .
O1 O 0.84343(7) 0.72848(9) 0.52358(7) 0.0175(3) Uani 1 1 d . . . . .
O5 O 0.60410(7) 0.84876(10) 0.51723(7) 0.0221(3) Uani 1 1 d . . . . .
O11 O 0.76314(8) 0.37793(10) 0.37128(7) 0.0247(3) Uani 1 1 d . . . . .
O6 O 0.60781(8) 0.80866(11) 0.40138(7) 0.0256(3) Uani 1 1 d . . . . .
O9 O 0.78187(8) 0.34544(10) 0.61679(7) 0.0249(3) Uani 1 1 d . . . . .
O8 O 0.88252(8) 0.43351(11) 0.60750(8) 0.0263(3) Uani 1 1 d . . . . .
O12 O 0.65006(8) 0.40362(13) 0.38499(9) 0.0358(4) Uani 1 1 d . . . . .
O10A O 0.7293(6) 0.54242(14) 0.39271(16) 0.0241(4) Uani 0.257(5) 1 d D . P A 1
C37A C 0.7187(4) 0.5877(4) 0.3298(2) 0.0252(7) Uani 0.257(5) 1 d D U P A 1
C38A C 0.6534(5) 0.5559(8) 0.2769(5) 0.0534(11) Uani 0.257(5) 1 d D . P A 1
H38A H 0.661796 0.501831 0.255791 0.080 Uiso 0.257(5) 1 calc GR . P A 1
H38B H 0.635465 0.602129 0.242946 0.080 Uiso 0.257(5) 1 calc GR . P A 1
H38C H 0.620692 0.543072 0.298030 0.080 Uiso 0.257(5) 1 calc GR . P A 1
C39A C 0.7777(5) 0.5732(9) 0.3075(5) 0.059(4) Uani 0.257(5) 1 d D . P A 1
H39A H 0.818445 0.598362 0.340925 0.089 Uiso 0.257(5) 1 calc GR . P A 1
H39B H 0.768620 0.602514 0.264329 0.089 Uiso 0.257(5) 1 calc GR . P A 1
H39C H 0.783997 0.509442 0.302959 0.089 Uiso 0.257(5) 1 calc GR . P A 1
C40A C 0.7129(8) 0.6850(3) 0.3453(5) 0.0482(12) Uani 0.257(5) 1 d D . P A 1
H40A H 0.670271 0.695079 0.351470 0.072 Uiso 0.257(5) 1 calc GR . P A 1
H40B H 0.714410 0.721516 0.308012 0.072 Uiso 0.257(5) 1 calc GR . P A 1
H40C H 0.750341 0.701300 0.386274 0.072 Uiso 0.257(5) 1 calc GR . P A 1
O10B O 0.7246(2) 0.54250(11) 0.39197(9) 0.0241(4) Uani 0.743(5) 1 d D U P A 2
O2 O 0.84359(7) 0.83823(10) 0.61830(7) 0.0213(3) Uani 1 1 d . . . . .
O3 O 0.83742(8) 0.90656(10) 0.50613(7) 0.0225(3) Uani 1 1 d . . . . .
O4A O 0.6323(3) 0.68182(15) 0.4823(9) 0.0149(12) Uani 0.370(4) 1 d D . P A 3
O4B O 0.63593(16) 0.68353(11) 0.4950(4) 0.0149(12) Uani 0.630(4) 1 d D . P A 4
O7 O 0.77805(7) 0.52387(9) 0.60599(7) 0.0180(3) Uani 1 1 d . . . . .
N1 N 0.72897(8) 0.79792(11) 0.50824(8) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.76431(9) 0.44176(11) 0.49638(8) 0.0182(3) Uani 1 1 d . . . . .
C25 C 0.78272(12) 0.55464(15) 0.67186(10) 0.0250(5) Uani 1 1 d . . . . .
C1 C 0.91264(11) 0.70046(15) 0.53834(11) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.56213(12) 0.87265(16) 0.35924(11) 0.0283(5) Uani 1 1 d . . . . .
C41 C 0.82862(12) 0.34263(15) 0.38356(12) 0.0260(5) Uani 1 1 d . . . . .
C42 C 0.88251(12) 0.40700(16) 0.42445(13) 0.0297(5) Uani 1 1 d . . . . .
H42A H 0.876900 0.463717 0.400636 0.045 Uiso 1 1 calc GR . . . .
H42B H 0.926942 0.382385 0.431129 0.045 Uiso 1 1 calc GR . . . .
H42C H 0.878511 0.416525 0.468016 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.67090(12) 0.84616(16) 0.63714(11) 0.0284(5) Uani 1 1 d . . . . .
H20A H 0.654209 0.786679 0.641226 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.679621 0.879006 0.678891 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.712630 0.841128 0.628309 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.90827(12) 0.61560(15) 0.49933(13) 0.0299(5) Uani 1 1 d . . . . .
H2A H 0.884564 0.570297 0.515029 0.045 Uiso 1 1 calc GR . . . .
H2B H 0.953685 0.594627 0.506067 0.045 Uiso 1 1 calc GR . . . .
H2C H 0.883715 0.626887 0.451612 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.81517(13) 0.95670(15) 0.44494(12) 0.0282(5) Uani 1 1 d . . . . .
C5 C 0.87565(11) 0.90876(15) 0.66363(11) 0.0255(5) Uani 1 1 d . . . . .
C33 C 0.72920(13) 0.28023(15) 0.59983(12) 0.0287(5) Uani 1 1 d . . . . .
C26 C 0.76910(17) 0.65241(17) 0.66456(12) 0.0413(7) Uani 1 1 d . . . . .
H26A H 0.805422 0.682198 0.655086 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.766666 0.675961 0.706182 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.726312 0.663037 0.627636 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.61830(12) 0.89552(15) 0.57945(11) 0.0249(5) Uani 1 1 d . . . . .
C45 C 0.60991(13) 0.33350(18) 0.34492(13) 0.0356(6) Uani 1 1 d . . . . .
C29 C 0.93799(12) 0.37489(17) 0.63818(12) 0.0305(5) Uani 1 1 d . . . . .
C37B C 0.69993(15) 0.58905(18) 0.32821(12) 0.0252(7) Uani 0.743(5) 1 d D . P A
2
C22 C 0.59214(16) 0.96500(19) 0.37390(15) 0.0441(7) Uani 1 1 d . . . . .
H22A H 0.600578 0.980261 0.420667 0.066 Uiso 1 1 calc GR . . . .
H22B H 0.560694 1.007959 0.344386 0.066 Uiso 1 1 calc GR . . . .
H22C H 0.634553 0.966498 0.366130 0.066 Uiso 1 1 calc GR . . . .
C27 C 0.72711(15) 0.50904(19) 0.69028(13) 0.0388(6) Uani 1 1 d . . . . .
H27A H 0.683164 0.521822 0.655715 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.728216 0.531614 0.733498 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.734654 0.444739 0.693319 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.92986(16) 0.2899(2) 0.59892(17) 0.0508(8) Uani 1 1 d . . . . .
H32A H 0.889434 0.258733 0.598475 0.076 Uiso 1 1 calc GR . . . .
H32B H 0.969290 0.252039 0.619871 0.076 Uiso 1 1 calc GR . . . .
H32C H 0.925555 0.303614 0.552902 0.076 Uiso 1 1 calc GR . . . .
C11 C 0.77869(15) 0.89735(17) 0.38542(12) 0.0377(6) Uani 1 1 d . . . . .
H11A H 0.809332 0.850944 0.381811 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.763360 0.933001 0.344387 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.739852 0.869833 0.391697 0.057 Uiso 1 1 calc GR . . . .
C44 C 0.83382(15) 0.25465(17) 0.41902(17) 0.0469(7) Uani 1 1 d . . . . .
H44A H 0.827466 0.263964 0.461517 0.070 Uiso 1 1 calc GR . . . .
H44B H 0.878277 0.228716 0.427752 0.070 Uiso 1 1 calc GR . . . .
H44C H 0.799074 0.214234 0.390774 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.55260(16) 0.8447(2) 0.28826(12) 0.0465(7) Uani 1 1 d . . . . .
H24A H 0.596030 0.846171 0.282529 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.521366 0.885690 0.256374 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.534269 0.784383 0.280126 0.070 Uiso 1 1 calc GR . . . .
C3 C 0.95147(13) 0.77036(18) 0.51852(15) 0.0399(6) Uani 1 1 d . . . . .
H3A H 0.930461 0.781541 0.470327 0.060 Uiso 1 1 calc GR . . . .
H3B H 0.997799 0.750099 0.529134 0.060 Uiso 1 1 calc GR . . . .
H3C H 0.951610 0.825234 0.543105 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.87817(15) 0.99626(19) 0.43867(15) 0.0437(7) Uani 1 1 d . . . . .
H10A H 0.902646 1.030711 0.478974 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.865435 1.035176 0.399400 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.906976 0.948346 0.433608 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.88600(16) 0.87296(19) 0.73294(12) 0.0416(7) Uani 1 1 d . . . . .
H8A H 0.842307 0.858483 0.735533 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.908522 0.917986 0.766647 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.913833 0.819330 0.741320 0.062 Uiso 1 1 calc GR . . . .
C19 C 0.55249(13) 0.90020(19) 0.59103(13) 0.0372(6) Uani 1 1 d . . . . .
H19A H 0.518567 0.930012 0.553020 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.559127 0.933655 0.632120 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.537253 0.839963 0.595415 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.94310(13) 0.9323(2) 0.65856(15) 0.0451(7) Uani 1 1 d . . . . .
H6A H 0.972483 0.880102 0.669730 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.964208 0.980519 0.689866 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.935909 0.951478 0.612811 0.068 Uiso 1 1 calc GR . . . .
C48 C 0.6322(2) 0.2456(2) 0.37850(18) 0.0667(10) Uani 1 1 d . . . . .
H48A H 0.680456 0.238002 0.388635 0.100 Uiso 1 1 calc GR . . . .
H48B H 0.607404 0.197810 0.348677 0.100 Uiso 1 1 calc GR . . . .
H48C H 0.623283 0.243499 0.420148 0.100 Uiso 1 1 calc GR . . . .
C30 C 0.94584(18) 0.3555(3) 0.71009(15) 0.0630(10) Uani 1 1 d . . . . .
H30A H 0.952705 0.411284 0.735228 0.095 Uiso 1 1 calc GR . . . .
H30B H 0.984695 0.316568 0.730645 0.095 Uiso 1 1 calc GR . . . .
H30C H 0.905184 0.326152 0.710810 0.095 Uiso 1 1 calc GR . . . .
C46 C 0.61396(17) 0.3323(2) 0.27530(15) 0.0555(9) Uani 1 1 d . . . . .
H46A H 0.598715 0.389513 0.253280 0.083 Uiso 1 1 calc GR . . . .
H46B H 0.585218 0.284760 0.248601 0.083 Uiso 1 1 calc GR . . . .
H46C H 0.660545 0.321734 0.279381 0.083 Uiso 1 1 calc GR . . . .
C43 C 0.83279(16) 0.3296(2) 0.31506(15) 0.0538(9) Uani 1 1 d . . . . .
H43A H 0.795225 0.292412 0.287511 0.081 Uiso 1 1 calc GR . . . .
H43B H 0.875354 0.300460 0.320018 0.081 Uiso 1 1 calc GR . . . .
H43C H 0.830472 0.387418 0.293413 0.081 Uiso 1 1 calc GR . . . .
C31 C 0.99985(14) 0.4252(2) 0.63746(17) 0.0520(8) Uani 1 1 d . . . . .
H31A H 0.994265 0.439489 0.591182 0.078 Uiso 1 1 calc GR . . . .
H31B H 1.039916 0.388175 0.657518 0.078 Uiso 1 1 calc GR . . . .
H31C H 1.005026 0.480256 0.663232 0.078 Uiso 1 1 calc GR . . . .
C47 C 0.53839(16) 0.3561(3) 0.3379(2) 0.0685(11) Uani 1 1 d . . . . .
H47A H 0.534825 0.355353 0.382180 0.103 Uiso 1 1 calc GR . . . .
H47B H 0.507414 0.312291 0.308950 0.103 Uiso 1 1 calc GR . . . .
H47C H 0.526792 0.415375 0.318178 0.103 Uiso 1 1 calc GR . . . .
C38B C 0.62376(18) 0.5940(3) 0.3033(2) 0.0534(11) Uani 0.743(5) 1 d D . P A 2
H38D H 0.605136 0.533849 0.298521 0.080 Uiso 0.743(5) 1 calc GR . P A 2
H38E H 0.606810 0.624182 0.259894 0.080 Uiso 0.743(5) 1 calc GR . P A 2
H38F H 0.610165 0.627261 0.335587 0.080 Uiso 0.743(5) 1 calc GR . P A 2
C39B C 0.7238(3) 0.5437(3) 0.27773(16) 0.0453(11) Uani 0.743(5) 1 d D . P A 2
H39D H 0.772886 0.538844 0.296263 0.068 Uiso 0.743(5) 1 calc GR . P A 2
H39E H 0.709884 0.578842 0.236440 0.068 Uiso 0.743(5) 1 calc GR . P A 2
H39F H 0.703943 0.484301 0.267872 0.068 Uiso 0.743(5) 1 calc GR . P A 2
C40B C 0.7299(3) 0.6814(2) 0.3445(2) 0.0482(12) Uani 0.743(5) 1 d D . P A 2
H40D H 0.717138 0.707532 0.379973 0.072 Uiso 0.743(5) 1 calc GR . P A 2
H40E H 0.712858 0.718710 0.304368 0.072 Uiso 0.743(5) 1 calc GR . P A 2
H40F H 0.778962 0.677619 0.359625 0.072 Uiso 0.743(5) 1 calc GR . P A 2
C13A C 0.5701(11) 0.6342(17) 0.4721(8) 0.0218(14) Uani 0.370(4) 1 d . . P A 3
C13B C 0.5782(6) 0.6282(9) 0.4896(4) 0.0218(14) Uani 0.630(4) 1 d . . P A 4
C14A C 0.5267(4) 0.6753(5) 0.5028(5) 0.0425(10) Uani 0.370(4) 1 d . . P A 3
H14A H 0.552659 0.686892 0.550183 0.064 Uiso 0.370(4) 1 calc GR . P A 3
H14B H 0.489319 0.635272 0.498842 0.064 Uiso 0.370(4) 1 calc GR . P A 3
H14C H 0.509071 0.731354 0.479972 0.064 Uiso 0.370(4) 1 calc GR . P A 3
C14B C 0.5613(2) 0.6472(3) 0.5520(3) 0.0425(10) Uani 0.630(4) 1 d . . P A 4
H14D H 0.601131 0.636783 0.592353 0.064 Uiso 0.630(4) 1 calc GR . P A 4
H14E H 0.524856 0.607897 0.552345 0.064 Uiso 0.630(4) 1 calc GR . P A 4
H14F H 0.546999 0.709214 0.551239 0.064 Uiso 0.630(4) 1 calc GR . P A 4
C15A C 0.5406(4) 0.6159(6) 0.3986(4) 0.0446(10) Uani 0.370(4) 1 d . . P A 3
H15A H 0.530974 0.672231 0.374042 0.067 Uiso 0.370(4) 1 calc GR . P A 3
H15B H 0.498868 0.582037 0.388216 0.067 Uiso 0.370(4) 1 calc GR . P A 3
H15C H 0.572673 0.581524 0.385409 0.067 Uiso 0.370(4) 1 calc GR . P A 3
C15B C 0.5164(2) 0.6507(3) 0.4268(2) 0.0446(10) Uani 0.630(4) 1 d . . P A 4
H15D H 0.501055 0.710963 0.430880 0.067 Uiso 0.630(4) 1 calc GR . P A 4
H15E H 0.480198 0.608341 0.422620 0.067 Uiso 0.630(4) 1 calc GR . P A 4
H15F H 0.528463 0.646945 0.387031 0.067 Uiso 0.630(4) 1 calc GR . P A 4
C16A C 0.5955(7) 0.5424(10) 0.5072(6) 0.0269(11) Uani 0.370(4) 1 d . . P A 3
H16A H 0.626211 0.515343 0.488135 0.040 Uiso 0.370(4) 1 calc GR . P A 3
H16B H 0.557006 0.502976 0.499966 0.040 Uiso 0.370(4) 1 calc GR . P A 3
H16C H 0.619144 0.551722 0.555319 0.040 Uiso 0.370(4) 1 calc GR . P A 3
C16B C 0.5985(4) 0.5335(5) 0.4875(3) 0.0269(11) Uani 0.630(4) 1 d . . P A 4
H16D H 0.608842 0.523597 0.447137 0.040 Uiso 0.630(4) 1 calc GR . P A 4
H16E H 0.561500 0.494421 0.486617 0.040 Uiso 0.630(4) 1 calc GR . P A 4
H16F H 0.638286 0.520455 0.527207 0.040 Uiso 0.630(4) 1 calc GR . P A 4
C18 C 0.64221(14) 0.98826(16) 0.57131(13) 0.0336(6) Uani 1 1 d . . . . .
H18A H 0.682124 0.984092 0.559236 0.050 Uiso 1 1 calc GR . . . .
H18B H 0.653454 1.020849 0.613526 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.606462 1.019674 0.535915 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.94418(13) 0.6787(2) 0.61348(13) 0.0381(6) Uani 1 1 d . . . . .
H4A H 0.941673 0.730983 0.639610 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.991323 0.661687 0.624849 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.919618 0.629393 0.623838 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.66102(14) 0.32273(18) 0.56443(15) 0.0399(6) Uani 1 1 d . . . . .
H34A H 0.653055 0.368014 0.593472 0.060 Uiso 1 1 calc GR . . . .
H34B H 0.625937 0.277194 0.554170 0.060 Uiso 1 1 calc GR . . . .
H34C H 0.660036 0.350429 0.522757 0.060 Uiso 1 1 calc GR . . . .
C23 C 0.49506(13) 0.87004(19) 0.36878(14) 0.0400(6) Uani 1 1 d . . . . .
H23A H 0.475064 0.810903 0.357083 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.464771 0.914507 0.339793 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.502125 0.883013 0.415615 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.84926(14) 0.5328(2) 0.72479(13) 0.0433(7) Uani 1 1 d . . . . .
H28A H 0.854149 0.468204 0.729598 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.851775 0.558967 0.767448 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.885410 0.556958 0.711963 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.74298(14) 0.21040(16) 0.55494(13) 0.0347(6) Uani 1 1 d . . . . .
H36A H 0.744213 0.238904 0.514357 0.052 Uiso 1 1 calc GR . . . .
H36B H 0.707246 0.165616 0.542634 0.052 Uiso 1 1 calc GR . . . .
H36C H 0.786322 0.181828 0.578996 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.76953(14) 1.03029(16) 0.45219(13) 0.0364(6) Uani 1 1 d . . . . .
H12A H 0.732652 1.004261 0.462915 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.751096 1.063410 0.410083 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.795440 1.070592 0.488226 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.83080(14) 0.99039(17) 0.64933(13) 0.0359(6) Uani 1 1 d . . . . .
H7A H 0.821808 1.010702 0.603482 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.853394 1.037689 0.680885 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.788287 0.975410 0.654386 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.73375(17) 0.23868(18) 0.66605(14) 0.0441(7) Uani 1 1 d . . . . .
H35A H 0.778210 0.211789 0.687734 0.066 Uiso 1 1 calc GR . . . .
H35B H 0.699061 0.192894 0.657749 0.066 Uiso 1 1 calc GR . . . .
H35C H 0.726909 0.284628 0.695265 0.066 Uiso 1 1 calc GR . . . .


_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
Eu1 Si1 3.3106(7) . ?
Eu1 Si2 3.2917(7) . ?
Eu1 Si4 3.3088(7) . ?
Eu1 Si3 3.2918(7) . ?
Eu1 O1 2.5268(14) . ?
Eu1 O10A 2.531(2) . ?
Eu1 O10B 2.5279(16) . ?
Eu1 O4A 2.518(4) . ?
Eu1 O4B 2.518(2) . ?
Eu1 O7 2.5306(14) . ?
Eu1 N1 2.7149(17) . ?
Eu1 N2 2.7211(18) . ?
Si1 O1 1.6877(15) . ?
Si1 O2 1.6400(15) . ?
Si1 O3 1.6319(16) . ?
Si1 N1 1.6368(18) . ?
Si2 O5 1.6307(15) . ?
Si2 O6 1.6349(15) . ?
Si2 O4A 1.6961(19) . ?
Si2 O4B 1.6961(19) . ?
Si2 N1 1.6334(18) . ?
Si4 O11 1.6307(16) . ?
Si4 O12 1.6302(17) . ?
Si4 O10A 1.691(2) . ?
Si4 O10B 1.6879(17) . ?
Si4 N2 1.6375(17) . ?
Si3 O9 1.6361(16) . ?
Si3 O8 1.6421(17) . ?
Si3 O7 1.6864(15) . ?
Si3 N2 1.6401(17) . ?
O1 C1 1.457(2) . ?
O5 C17 1.441(3) . ?
O11 C41 1.429(3) . ?
O6 C21 1.433(3) . ?
O9 C33 1.437(3) . ?
O8 C29 1.431(3) . ?
O12 C45 1.433(3) . ?
O10A C37A 1.456(3) . ?
C37A C38A 1.519(3) . ?
C37A C39A 1.517(3) . ?
C37A C40A 1.518(3) . ?
O10B C37B 1.454(3) . ?
O2 C5 1.434(3) . ?
O3 C9 1.437(3) . ?
O4A C13A 1.46(2) . ?
O4B C13B 1.458(13) . ?
O7 C25 1.456(2) . ?
C25 C26 1.498(3) . ?
C25 C27 1.544(3) . ?
C25 C28 1.497(3) . ?
C1 C2 1.512(3) . ?
C1 C3 1.495(3) . ?
C1 C4 1.539(3) . ?
C21 C22 1.516(4) . ?
C21 C24 1.521(3) . ?
C21 C23 1.521(4) . ?
C41 C42 1.516(3) . ?
C41 C44 1.512(4) . ?
C41 C43 1.518(3) . ?
C20 C17 1.527(3) . ?
C9 C11 1.520(3) . ?
C9 C10 1.522(4) . ?
C9 C12 1.521(3) . ?
C5 C8 1.521(3) . ?
C5 C6 1.527(4) . ?
C5 C7 1.520(3) . ?
C33 C34 1.517(4) . ?
C33 C36 1.526(3) . ?
C33 C35 1.523(3) . ?
C17 C19 1.517(3) . ?
C17 C18 1.519(3) . ?
C45 C48 1.499(4) . ?
C45 C46 1.528(4) . ?
C45 C47 1.519(4) . ?
C29 C32 1.507(4) . ?
C29 C30 1.519(4) . ?
C29 C31 1.529(4) . ?
C37B C38B 1.518(4) . ?
C37B C39B 1.517(3) . ?
C37B C40B 1.518(3) . ?
C13A C14A 1.45(3) . ?
C13A C15A 1.495(19) . ?
C13A C16A 1.57(3) . ?
C13B C14B 1.538(13) . ?
C13B C15B 1.542(8) . ?
C13B C16B 1.495(15) . ?

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
Si2 Eu1 Si1 59.075(17) . . ?
Si2 Eu1 Si4 130.458(16) . . ?
Si2 Eu1 Si3 147.661(15) . . ?
Si4 Eu1 Si1 149.948(15) . . ?
Si3 Eu1 Si1 131.651(16) . . ?
Si3 Eu1 Si4 59.273(17) . . ?
O1 Eu1 Si1 29.95(3) . . ?
O1 Eu1 Si2 87.84(3) . . ?
O1 Eu1 Si4 124.71(3) . . ?
O1 Eu1 Si3 111.59(3) . . ?
O1 Eu1 O10A 107.7(2) . . ?
O1 Eu1 O10B 109.46(9) . . ?
O1 Eu1 O7 106.32(5) . . ?
O1 Eu1 N1 58.56(5) . . ?
O1 Eu1 N2 122.24(5) . . ?
O10A Eu1 Si1 123.45(11) . . ?
O10A Eu1 Si2 111.51(19) . . ?
O10A Eu1 Si4 30.07(5) . . ?
O10A Eu1 Si3 87.71(9) . . ?
O10A Eu1 N1 121.53(8) . . ?
O10A Eu1 N2 58.39(8) . . ?
O10B Eu1 Si1 124.36(5) . . ?
O10B Eu1 Si2 110.10(7) . . ?
O10B Eu1 Si4 29.99(4) . . ?
O10B Eu1 Si3 88.22(5) . . ?
O10B Eu1 O7 117.23(5) . . ?
O10B Eu1 N1 121.16(5) . . ?
O10B Eu1 N2 58.73(5) . . ?
O4A Eu1 Si1 88.84(11) . . ?
O4A Eu1 Si2 30.39(5) . . ?
O4A Eu1 Si4 107.7(3) . . ?
O4A Eu1 Si3 122.96(18) . . ?
O4A Eu1 O1 118.14(7) . . ?
O4A Eu1 O7 106.6(3) . . ?
O4A Eu1 N1 59.63(9) . . ?
O4A Eu1 N2 119.57(9) . . ?
O4B Eu1 Si1 87.24(6) . . ?
O4B Eu1 Si2 30.40(4) . . ?
O4B Eu1 Si4 111.48(13) . . ?
O4B Eu1 Si3 120.54(10) . . ?
O4B Eu1 O1 117.03(6) . . ?
O4B Eu1 O7 102.00(17) . . ?
O4B Eu1 N1 58.60(6) . . ?
O4B Eu1 N2 120.61(6) . . ?
O7 Eu1 Si1 112.36(3) . . ?
O7 Eu1 Si2 121.16(3) . . ?
O7 Eu1 Si4 87.36(3) . . ?
O7 Eu1 Si3 30.22(3) . . ?
O7 Eu1 O10A 117.01(7) . . ?
O7 Eu1 N1 121.38(5) . . ?
O7 Eu1 N2 58.66(5) . . ?
N1 Eu1 Si1 29.46(4) . . ?
N1 Eu1 Si2 29.62(4) . . ?
N1 Eu1 Si4 150.24(4) . . ?
N1 Eu1 Si3 150.44(4) . . ?
N1 Eu1 N2 179.20(5) . . ?
N2 Eu1 Si1 151.33(4) . . ?
N2 Eu1 Si2 149.59(4) . . ?
N2 Eu1 Si4 29.51(4) . . ?
N2 Eu1 Si3 29.77(4) . . ?
O2 Si1 O1 103.81(8) . . ?
O3 Si1 O1 109.11(8) . . ?
O3 Si1 O2 103.91(8) . . ?
O3 Si1 N1 121.44(8) . . ?
N1 Si1 O1 101.17(8) . . ?
N1 Si1 O2 115.99(8) . . ?
O5 Si2 O6 104.82(8) . . ?
O5 Si2 O4A 111.6(4) . . ?
O5 Si2 O4B 106.6(2) . . ?
O5 Si2 N1 121.62(9) . . ?
O6 Si2 O4A 97.5(6) . . ?
O6 Si2 O4B 105.9(3) . . ?
N1 Si2 O6 115.63(9) . . ?
N1 Si2 O4A 103.07(19) . . ?
N1 Si2 O4B 100.86(12) . . ?
O11 Si4 O10A 106.8(3) . . ?
O11 Si4 O10B 108.83(11) . . ?
O11 Si4 N2 120.91(9) . . ?
O12 Si4 O11 103.92(9) . . ?
O12 Si4 O10A 106.2(4) . . ?
O12 Si4 O10B 103.18(16) . . ?
O12 Si4 N2 116.74(9) . . ?
N2 Si4 O10A 100.95(15) . . ?
N2 Si4 O10B 101.72(9) . . ?
O9 Si3 O8 104.74(8) . . ?
O9 Si3 O7 108.46(8) . . ?
O9 Si3 N2 122.06(9) . . ?
O8 Si3 O7 102.99(8) . . ?
N2 Si3 O8 115.24(9) . . ?
N2 Si3 O7 101.59(8) . . ?
Si1 O1 Eu1 101.68(6) . . ?
C1 O1 Eu1 122.98(12) . . ?
C1 O1 Si1 133.01(13) . . ?
C17 O5 Si2 136.47(14) . . ?
C41 O11 Si4 135.12(14) . . ?
C21 O6 Si2 137.24(14) . . ?
C33 O9 Si3 134.94(14) . . ?
C29 O8 Si3 138.09(16) . . ?
C45 O12 Si4 138.82(16) . . ?
Si4 O10A Eu1 101.33(10) . . ?
C37A O10A Eu1 124.5(3) . . ?
C37A O10A Si4 134.1(3) . . ?
O10A C37A C38A 109.5(3) . . ?
O10A C37A C39A 111.1(3) . . ?
O10A C37A C40A 104.3(3) . . ?
C39A C37A C38A 111.3(4) . . ?
C39A C37A C40A 110.6(4) . . ?
C40A C37A C38A 110.0(4) . . ?
Si4 O10B Eu1 101.55(7) . . ?
C37B O10B Eu1 122.63(14) . . ?
C37B O10B Si4 134.36(16) . . ?
C5 O2 Si1 137.50(14) . . ?
C9 O3 Si1 136.50(14) . . ?
Si2 O4A Eu1 100.94(15) . . ?
C13A O4A Eu1 128.8(10) . . ?
C13A O4A Si2 130.2(10) . . ?
Si2 O4B Eu1 100.90(11) . . ?
C13B O4B Eu1 122.8(5) . . ?
C13B O4B Si2 134.9(5) . . ?
Si3 O7 Eu1 100.72(6) . . ?
C25 O7 Eu1 125.01(12) . . ?
C25 O7 Si3 133.69(13) . . ?
Si1 N1 Eu1 95.88(7) . . ?
Si2 N1 Eu1 95.15(7) . . ?
Si2 N1 Si1 168.91(12) . . ?
Si4 N2 Eu1 95.55(8) . . ?
Si4 N2 Si3 169.56(12) . . ?
Si3 N2 Eu1 94.77(7) . . ?
O7 C25 C26 105.63(17) . . ?
O7 C25 C27 108.71(19) . . ?
O7 C25 C28 112.08(19) . . ?
C26 C25 C27 109.0(2) . . ?
C28 C25 C26 112.9(2) . . ?
C28 C25 C27 108.3(2) . . ?
O1 C1 C2 105.78(17) . . ?
O1 C1 C3 111.04(19) . . ?
O1 C1 C4 108.11(18) . . ?
C2 C1 C4 108.3(2) . . ?
C3 C1 C2 111.5(2) . . ?
C3 C1 C4 111.9(2) . . ?
O6 C21 C22 110.3(2) . . ?
O6 C21 C24 104.91(19) . . ?
O6 C21 C23 110.8(2) . . ?
C22 C21 C24 110.7(2) . . ?
C22 C21 C23 110.1(2) . . ?
C24 C21 C23 109.9(2) . . ?
O11 C41 C42 110.77(18) . . ?
O11 C41 C44 107.81(19) . . ?
O11 C41 C43 105.6(2) . . ?
C42 C41 C43 110.0(2) . . ?
C44 C41 C42 111.6(2) . . ?
C44 C41 C43 110.8(2) . . ?
O3 C9 C11 110.84(19) . . ?
O3 C9 C10 106.2(2) . . ?
O3 C9 C12 107.45(19) . . ?
C11 C9 C10 110.8(2) . . ?
C11 C9 C12 111.3(2) . . ?
C12 C9 C10 110.2(2) . . ?
O2 C5 C8 105.29(19) . . ?
O2 C5 C6 110.69(19) . . ?
O2 C5 C7 110.63(18) . . ?
C8 C5 C6 110.4(2) . . ?
C7 C5 C8 109.9(2) . . ?
C7 C5 C6 109.9(2) . . ?
O9 C33 C34 111.02(19) . . ?
O9 C33 C36 108.48(19) . . ?
O9 C33 C35 105.5(2) . . ?
C34 C33 C36 110.3(2) . . ?
C34 C33 C35 111.3(2) . . ?
C35 C33 C36 110.2(2) . . ?
O5 C17 C20 110.91(17) . . ?
O5 C17 C19 106.30(19) . . ?
O5 C17 C18 107.98(18) . . ?
C19 C17 C20 110.0(2) . . ?
C19 C17 C18 110.3(2) . . ?
C18 C17 C20 111.2(2) . . ?
O12 C45 C48 110.3(2) . . ?
O12 C45 C46 111.1(2) . . ?
O12 C45 C47 104.7(2) . . ?
C48 C45 C46 109.7(3) . . ?
C48 C45 C47 112.2(3) . . ?
C47 C45 C46 108.7(3) . . ?
O8 C29 C32 111.1(2) . . ?
O8 C29 C30 110.6(2) . . ?
O8 C29 C31 105.3(2) . . ?
C32 C29 C30 110.6(3) . . ?
C32 C29 C31 109.8(2) . . ?
C30 C29 C31 109.3(3) . . ?
O10B C37B C38B 109.2(3) . . ?
O10B C37B C39B 110.7(2) . . ?
O10B C37B C40B 104.3(2) . . ?
C39B C37B C38B 111.6(3) . . ?
C39B C37B C40B 110.7(3) . . ?
C40B C37B C38B 110.1(3) . . ?
O4A C13A C15A 104.9(15) . . ?
O4A C13A C16A 103.0(14) . . ?
C14A C13A O4A 114.8(18) . . ?
C14A C13A C15A 117.6(14) . . ?
C14A C13A C16A 108.9(13) . . ?
C15A C13A C16A 106.4(17) . . ?
O4B C13B C14B 106.6(8) . . ?
O4B C13B C15B 112.0(7) . . ?
O4B C13B C16B 107.6(9) . . ?
C14B C13B C15B 108.7(8) . . ?
C16B C13B C14B 111.6(6) . . ?
C16B C13B C15B 110.4(8) . . ?

_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id Eu(BTTSA)2
_olex2_submission_special_instructions 'No special instructions were received'
