# 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. 
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data_mjl18087_0m
_database_code_depnum_ccdc_archive 'CCDC 1870214'
loop_
_audit_author_name
_audit_author_address
'Yaofeng Chen'
;SIOC
China
;
_audit_update_record             
;
2018-09-27 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2018-03-01
_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         'C59 H89 N4 O5 Si2 Y Zn, C6 H6'
_chemical_formula_sum            'C65 H95 N4 O5 Si2 Y Zn'
_chemical_formula_weight         1222.90
_chemical_absolute_configuration rmad
_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 0.0150 0.0070 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2150 0.2490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8020 0.5460 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3789(3)
_cell_length_b                   25.7640(7)
_cell_length_c                   15.3261(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.3420(10)
_cell_angle_gamma                90
_cell_volume                     3890.02(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9017
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.81
_cell_measurement_theta_min      3.90
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1663 before and 0.0999 after correction. The Ratio of minimum to maximum transmission is 0.5753. 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    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41757
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.926
_diffrn_reflns_theta_min         2.984
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                11687
_reflns_number_total             14566
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.655
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.113(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         14566
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.887(19)
 0.113(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2), C8(H8), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C29(H29A,H29B),
 C30(H30A,H30B), C45(H45A,H45B), C46(H46A,H46B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C18(H18), C19(H19), C20(H20),
 C25(H25), C27(H27), C34(H34), C36(H36), C60(H60), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65)
3.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C)
;
_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
Y1 Y 0.18217(5) 0.49649(2) 0.41882(3) 0.03348(15) Uani 1 1 d . . . . .
Zn1 Zn 0.24280(9) 0.60690(3) 0.31499(6) 0.0382(2) Uani 1 1 d . . . . .
Si1 Si 0.3875(2) 0.54174(9) 0.20972(14) 0.0486(5) Uani 1 1 d . . . . .
H1 H 0.348536 0.516325 0.243912 0.058 Uiso 1 1 calc R . . . .
Si2 Si 0.2564(2) 0.64229(9) 0.12321(16) 0.0562(6) Uani 1 1 d . . . . .
H2 H 0.232521 0.674955 0.149818 0.067 Uiso 1 1 calc R . . . .
O1 O 0.0941(4) 0.54528(17) 0.2911(3) 0.0391(10) Uani 1 1 d . . . . .
O2 O 0.3442(4) 0.55735(17) 0.4272(3) 0.0375(10) Uani 1 1 d . . . . .
O3 O 0.2456(4) 0.47736(18) 0.5627(3) 0.0422(11) Uani 1 1 d . . . . .
O4 O 0.1855(4) 0.42171(17) 0.3601(3) 0.0410(11) Uani 1 1 d . . . . .
O5 O 0.0472(5) 0.56017(18) 0.4705(3) 0.0468(12) Uani 1 1 d . . . . .
N1 N 0.0784(5) 0.6564(2) 0.3091(4) 0.0415(13) Uani 1 1 d . . . . .
N2 N 0.3364(6) 0.6666(2) 0.4056(4) 0.0462(14) Uani 1 1 d . . . . .
N3 N -0.0305(5) 0.4570(2) 0.4301(4) 0.0343(12) Uani 1 1 d . . . . .
N4 N 0.3060(6) 0.5991(2) 0.2098(4) 0.0476(15) Uani 1 1 d . . . . .
C1 C -0.0193(7) 0.5529(3) 0.2195(4) 0.0384(15) Uani 1 1 d . . . . .
C2 C -0.0642(7) 0.5141(3) 0.1519(5) 0.0422(16) Uani 1 1 d . . . . .
C3 C -0.1860(7) 0.5217(4) 0.0835(5) 0.055(2) Uani 1 1 d . . . . .
H3 H -0.217922 0.495377 0.038379 0.066 Uiso 1 1 calc R . . . .
C4 C -0.2646(8) 0.5664(4) 0.0775(5) 0.063(2) Uani 1 1 d . . . . .
H4 H -0.349714 0.569479 0.030644 0.075 Uiso 1 1 calc R . . . .
C5 C -0.2185(7) 0.6056(4) 0.1394(6) 0.060(2) Uani 1 1 d . . . . .
H5 H -0.270203 0.636508 0.135028 0.072 Uiso 1 1 calc R . . . .
C6 C -0.0930(7) 0.5999(3) 0.2101(5) 0.0470(17) Uani 1 1 d . . . . .
C7 C -0.0467(7) 0.6465(3) 0.2643(5) 0.0507(18) Uani 1 1 d . . . . .
H7 H -0.113056 0.671346 0.266819 0.061 Uiso 1 1 calc R . . . .
C8 C 0.1151(7) 0.7066(3) 0.3577(6) 0.0476(18) Uani 1 1 d . . . . .
H8 H 0.105551 0.702069 0.420166 0.057 Uiso 1 1 calc R . . . .
C9 C 0.0311(8) 0.7523(3) 0.3148(7) 0.062(2) Uani 1 1 d . . . . .
H9A H -0.064598 0.746076 0.311037 0.074 Uiso 1 1 calc R . . . .
H9B H 0.034748 0.757110 0.251492 0.074 Uiso 1 1 calc R . . . .
C10 C 0.0830(10) 0.8013(3) 0.3711(8) 0.076(3) Uani 1 1 d . . . . .
H10A H 0.070404 0.797762 0.432260 0.092 Uiso 1 1 calc R . . . .
H10B H 0.029101 0.831514 0.339824 0.092 Uiso 1 1 calc R . . . .
C11 C 0.2340(10) 0.8110(3) 0.3835(8) 0.078(3) Uani 1 1 d . . . . .
H11A H 0.246624 0.817181 0.322996 0.093 Uiso 1 1 calc R . . . .
H11B H 0.265907 0.842052 0.422319 0.093 Uiso 1 1 calc R . . . .
C12 C 0.3142(8) 0.7643(3) 0.4283(6) 0.0541(19) Uani 1 1 d . . . . .
H12A H 0.304708 0.759431 0.490102 0.065 Uiso 1 1 calc R . . . .
H12B H 0.411430 0.770098 0.436035 0.065 Uiso 1 1 calc R . . . .
C13 C 0.2656(7) 0.7158(3) 0.3711(6) 0.0497(18) Uani 1 1 d . . . . .
H13 H 0.274883 0.722298 0.309003 0.060 Uiso 1 1 calc R . . . .
C14 C 0.4394(7) 0.6642(3) 0.4773(5) 0.0415(16) Uani 1 1 d . . . . .
H14 H 0.470462 0.695924 0.508295 0.050 Uiso 1 1 calc R . . . .
C15 C 0.5135(7) 0.6180(3) 0.5163(5) 0.0393(15) Uani 1 1 d . . . . .
C16 C 0.4702(6) 0.5675(3) 0.4871(5) 0.0397(15) Uani 1 1 d . . . . .
C17 C 0.5567(7) 0.5251(3) 0.5221(5) 0.0441(17) Uani 1 1 d . . . . .
C18 C 0.6818(6) 0.5344(3) 0.5912(5) 0.0440(16) Uani 1 1 d . . . . .
H18 H 0.739364 0.505896 0.616857 0.053 Uiso 1 1 calc R . . . .
C19 C 0.7218(7) 0.5834(3) 0.6217(5) 0.0485(18) Uani 1 1 d . . . . .
H19 H 0.805780 0.588862 0.668664 0.058 Uiso 1 1 calc R . . . .
C20 C 0.6389(7) 0.6252(3) 0.5839(5) 0.0454(17) Uani 1 1 d . . . . .
H20 H 0.667922 0.659360 0.604301 0.054 Uiso 1 1 calc R . . . .
C21 C 0.5147(7) 0.4706(3) 0.4876(5) 0.0470(18) Uani 1 1 d . . . . .
H21A H 0.445558 0.457966 0.513551 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.593986 0.447684 0.506433 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.477443 0.471016 0.420336 0.070 Uiso 1 1 calc GR . . . .
C22 C 0.0220(8) 0.4676(3) 0.1511(5) 0.0519(19) Uani 1 1 d . . . . .
H22A H 0.109761 0.478964 0.146542 0.078 Uiso 1 1 calc GR . . . .
H22B H -0.023802 0.445633 0.098255 0.078 Uiso 1 1 calc GR . . . .
H22C H 0.036406 0.447840 0.207997 0.078 Uiso 1 1 calc GR . . . .
C23 C 0.1825(7) 0.4719(3) 0.6274(4) 0.0412(16) Uani 1 1 d . . . . .
C24 C 0.2463(6) 0.4891(3) 0.7189(5) 0.0475(17) Uani 1 1 d . . . . .
C25 C 0.1734(7) 0.4822(3) 0.7811(5) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.212884 0.494411 0.842190 0.060 Uiso 1 1 calc R . . . .
C26 C 0.0440(7) 0.4581(3) 0.7581(5) 0.0446(17) Uani 1 1 d . . . . .
C27 C -0.0095(7) 0.4399(2) 0.6698(5) 0.0378(15) Uani 1 1 d . . . . .
H27 H -0.094539 0.422568 0.652350 0.045 Uiso 1 1 calc R . . . .
C28 C 0.0588(6) 0.4465(2) 0.6046(4) 0.0355(14) Uani 1 1 d . . . . .
C29 C -0.0016(7) 0.4215(3) 0.5115(5) 0.0399(15) Uani 1 1 d . . . . .
H29A H 0.061240 0.394037 0.504667 0.048 Uiso 1 1 calc R . . . .
H29B H -0.087540 0.404342 0.510254 0.048 Uiso 1 1 calc R . . . .
C30 C -0.0937(6) 0.4254(3) 0.3462(5) 0.0404(16) Uani 1 1 d . . . . .
H30A H -0.102999 0.447609 0.291863 0.048 Uiso 1 1 calc R . . . .
H30B H -0.186436 0.415785 0.345397 0.048 Uiso 1 1 calc R . . . .
C31 C -0.0201(7) 0.3760(3) 0.3353(4) 0.0378(15) Uani 1 1 d . . . . .
C32 C 0.1165(7) 0.3774(3) 0.3366(4) 0.0402(15) Uani 1 1 d . . . . .
C33 C 0.1740(8) 0.3320(3) 0.3153(5) 0.0460(17) Uani 1 1 d . . . . .
C34 C 0.0932(8) 0.2875(3) 0.2949(5) 0.0522(19) Uani 1 1 d . . . . .
H34 H 0.132262 0.257250 0.278099 0.063 Uiso 1 1 calc R . . . .
C35 C -0.0384(8) 0.2836(3) 0.2971(5) 0.0487(18) Uani 1 1 d . . . . .
C36 C -0.0942(7) 0.3302(3) 0.3161(5) 0.0441(16) Uani 1 1 d . . . . .
H36 H -0.185871 0.330366 0.315782 0.053 Uiso 1 1 calc R . . . .
C37 C -0.1211(9) 0.2340(3) 0.2756(6) 0.063(2) Uani 1 1 d . . . . .
C38 C -0.1866(10) 0.2244(4) 0.3516(7) 0.075(3) Uani 1 1 d . . . . .
H38A H -0.115347 0.219184 0.410536 0.113 Uiso 1 1 calc GR . . . .
H38B H -0.244315 0.193480 0.336535 0.113 Uiso 1 1 calc GR . . . .
H38C H -0.241880 0.254545 0.356108 0.113 Uiso 1 1 calc GR . . . .
C39 C -0.2426(14) 0.2416(5) 0.1834(7) 0.126(6) Uani 1 1 d . . . . .
H39A H -0.301057 0.269898 0.191100 0.189 Uiso 1 1 calc GR . . . .
H39B H -0.295614 0.209430 0.168634 0.189 Uiso 1 1 calc GR . . . .
H39C H -0.206391 0.250025 0.133271 0.189 Uiso 1 1 calc GR . . . .
C40 C -0.0403(12) 0.1874(3) 0.2687(8) 0.088(3) Uani 1 1 d . . . . .
H40A H 0.006375 0.193732 0.223182 0.132 Uiso 1 1 calc GR . . . .
H40B H -0.100909 0.157458 0.249604 0.132 Uiso 1 1 calc GR . . . .
H40C H 0.026797 0.180332 0.328645 0.132 Uiso 1 1 calc GR . . . .
C41 C 0.3214(8) 0.3325(3) 0.3106(6) 0.055(2) Uani 1 1 d . . . . .
C42 C 0.4164(10) 0.3433(4) 0.4062(7) 0.078(3) Uani 1 1 d . . . . .
H42A H 0.389354 0.375577 0.429389 0.117 Uiso 1 1 calc GR . . . .
H42B H 0.509447 0.346686 0.404136 0.117 Uiso 1 1 calc GR . . . .
H42C H 0.412002 0.314548 0.447095 0.117 Uiso 1 1 calc GR . . . .
C43 C 0.3363(9) 0.3720(3) 0.2428(7) 0.072(3) Uani 1 1 d . . . . .
H43A H 0.278127 0.362519 0.181084 0.108 Uiso 1 1 calc GR . . . .
H43B H 0.431130 0.373212 0.243815 0.108 Uiso 1 1 calc GR . . . .
H43C H 0.309426 0.406183 0.259244 0.108 Uiso 1 1 calc GR . . . .
C44 C 0.3637(11) 0.2784(4) 0.2804(9) 0.087(3) Uani 1 1 d . . . . .
H44A H 0.363743 0.252208 0.326730 0.131 Uiso 1 1 calc GR . . . .
H44B H 0.454838 0.281008 0.274516 0.131 Uiso 1 1 calc GR . . . .
H44C H 0.298936 0.268352 0.221097 0.131 Uiso 1 1 calc GR . . . .
C45 C -0.1305(6) 0.4978(3) 0.4304(5) 0.0468(15) Uani 1 1 d . . . . .
H45A H -0.204203 0.482166 0.449877 0.056 Uiso 1 1 calc R . . . .
H45B H -0.171185 0.510874 0.366919 0.056 Uiso 1 1 calc R . . . .
C46 C -0.0718(7) 0.5425(3) 0.4922(5) 0.0482(17) Uani 1 1 d . . . . .
H46A H -0.139192 0.570931 0.482162 0.058 Uiso 1 1 calc R . . . .
H46B H -0.046474 0.531602 0.557294 0.058 Uiso 1 1 calc R . . . .
C47 C 0.0991(9) 0.6061(3) 0.5221(6) 0.062(2) Uani 1 1 d . . . . .
H47A H 0.105561 0.600660 0.586576 0.092 Uiso 1 1 calc GR . . . .
H47B H 0.038017 0.635236 0.497083 0.092 Uiso 1 1 calc GR . . . .
H47C H 0.189417 0.613801 0.517787 0.092 Uiso 1 1 calc GR . . . .
C48 C -0.0238(8) 0.4511(3) 0.8326(5) 0.054(2) Uani 1 1 d . . . . .
C49 C -0.1539(9) 0.4208(4) 0.7985(6) 0.073(3) Uani 1 1 d . . . . .
H49A H -0.196389 0.418692 0.847133 0.110 Uiso 1 1 calc GR . . . .
H49B H -0.134272 0.385689 0.781434 0.110 Uiso 1 1 calc GR . . . .
H49C H -0.215754 0.438167 0.744637 0.110 Uiso 1 1 calc GR . . . .
C50 C 0.0738(11) 0.4220(4) 0.9146(6) 0.080(3) Uani 1 1 d . . . . .
H50A H 0.074188 0.385035 0.899633 0.120 Uiso 1 1 calc GR . . . .
H50B H 0.043691 0.426271 0.968723 0.120 Uiso 1 1 calc GR . . . .
H50C H 0.165563 0.436138 0.927680 0.120 Uiso 1 1 calc GR . . . .
C51 C -0.0558(12) 0.5052(4) 0.8636(8) 0.099(4) Uani 1 1 d . . . . .
H51A H 0.026751 0.526487 0.880783 0.149 Uiso 1 1 calc GR . . . .
H51B H -0.088655 0.501597 0.916599 0.149 Uiso 1 1 calc GR . . . .
H51C H -0.125700 0.522039 0.813021 0.149 Uiso 1 1 calc GR . . . .
C52 C 0.3867(8) 0.5141(4) 0.7512(5) 0.065(3) Uani 1 1 d . . . . .
C53 C 0.4893(9) 0.4751(5) 0.7372(6) 0.086(4) Uani 1 1 d . . . . .
H53A H 0.496461 0.445587 0.778712 0.129 Uiso 1 1 calc GR . . . .
H53B H 0.578093 0.491925 0.750478 0.129 Uiso 1 1 calc GR . . . .
H53C H 0.459067 0.462932 0.673401 0.129 Uiso 1 1 calc GR . . . .
C54 C 0.4316(10) 0.5308(5) 0.8535(6) 0.093(4) Uani 1 1 d . . . . .
H54A H 0.362433 0.553506 0.864213 0.139 Uiso 1 1 calc GR . . . .
H54B H 0.518079 0.549478 0.868269 0.139 Uiso 1 1 calc GR . . . .
H54C H 0.442804 0.499941 0.892568 0.139 Uiso 1 1 calc GR . . . .
C55 C 0.3905(10) 0.5640(4) 0.6985(6) 0.075(3) Uani 1 1 d . . . . .
H55A H 0.365271 0.556422 0.632603 0.112 Uiso 1 1 calc GR . . . .
H55B H 0.482341 0.578630 0.719573 0.112 Uiso 1 1 calc GR . . . .
H55C H 0.326337 0.589129 0.709475 0.112 Uiso 1 1 calc GR . . . .
C56 C 0.5744(8) 0.5445(4) 0.2715(6) 0.075(3) Uani 1 1 d . . . . .
H56A H 0.615126 0.572473 0.245704 0.113 Uiso 1 1 calc GR . . . .
H56B H 0.616058 0.511304 0.264050 0.113 Uiso 1 1 calc GR . . . .
H56C H 0.589848 0.551024 0.336957 0.113 Uiso 1 1 calc GR . . . .
C57 C 0.3647(10) 0.5130(4) 0.0946(6) 0.075(3) Uani 1 1 d . . . . .
H57A H 0.267659 0.508064 0.062482 0.112 Uiso 1 1 calc GR . . . .
H57B H 0.411184 0.479446 0.101861 0.112 Uiso 1 1 calc GR . . . .
H57C H 0.403073 0.536423 0.058876 0.112 Uiso 1 1 calc GR . . . .
C58 C 0.3883(12) 0.6595(6) 0.0708(8) 0.112(5) Uani 1 1 d . . . . .
H58A H 0.477553 0.659061 0.118007 0.168 Uiso 1 1 calc GR . . . .
H58B H 0.370202 0.694271 0.043765 0.168 Uiso 1 1 calc GR . . . .
H58C H 0.387166 0.634273 0.022644 0.168 Uiso 1 1 calc GR . . . .
C59 C 0.1065(12) 0.6234(6) 0.0286(8) 0.119(5) Uani 1 1 d . . . . .
H59A H 0.115375 0.587191 0.011982 0.179 Uiso 1 1 calc GR . . . .
H59B H 0.098263 0.645774 -0.024585 0.179 Uiso 1 1 calc GR . . . .
H59C H 0.025357 0.627218 0.047821 0.179 Uiso 1 1 calc GR . . . .
C60 C 0.7133(13) 0.6874(6) 0.3991(10) 0.102(4) Uani 1 1 d . . . . .
H60 H 0.729565 0.651657 0.413387 0.122 Uiso 1 1 calc R . . . .
C61 C 0.7837(12) 0.7240(5) 0.4592(8) 0.086(3) Uani 1 1 d . . . . .
H61 H 0.846638 0.712636 0.515502 0.103 Uiso 1 1 calc R . . . .
C62 C 0.7696(11) 0.7738(5) 0.4439(8) 0.089(3) Uani 1 1 d . . . . .
H62 H 0.823572 0.797622 0.487579 0.107 Uiso 1 1 calc R . . . .
C63 C 0.6728(14) 0.7925(5) 0.3614(9) 0.103(4) Uani 1 1 d . . . . .
H63 H 0.660579 0.828567 0.348171 0.124 Uiso 1 1 calc R . . . .
C64 C 0.5964(13) 0.7546(6) 0.3006(9) 0.111(4) Uani 1 1 d . . . . .
H64 H 0.527541 0.764769 0.246065 0.134 Uiso 1 1 calc R . . . .
C65 C 0.6227(14) 0.7013(5) 0.3211(9) 0.097(3) Uani 1 1 d . . . . .
H65 H 0.575049 0.675612 0.278624 0.117 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Zn1 3.4133(11) . ?
Y1 O1 2.262(4) . ?
Y1 O2 2.273(4) . ?
Y1 O3 2.151(4) . ?
Y1 O4 2.131(4) . ?
Y1 O5 2.446(4) . ?
Y1 N3 2.485(5) . ?
Zn1 O1 2.163(4) . ?
Zn1 O2 2.135(4) . ?
Zn1 N1 2.109(5) . ?
Zn1 N2 2.094(6) . ?
Zn1 N4 1.932(6) . ?
Si1 H1 1.0000 . ?
Si1 N4 1.702(7) . ?
Si1 C56 1.873(9) . ?
Si1 C57 1.858(8) . ?
Si2 H2 1.0000 . ?
Si2 N4 1.685(6) . ?
Si2 C58 1.846(11) . ?
Si2 C59 1.827(11) . ?
O1 C1 1.348(8) . ?
O2 C16 1.365(8) . ?
O3 C23 1.356(7) . ?
O4 C32 1.335(8) . ?
O5 C46 1.449(8) . ?
O5 C47 1.430(8) . ?
N1 C7 1.289(9) . ?
N1 C8 1.480(9) . ?
N2 C13 1.478(9) . ?
N2 C14 1.271(9) . ?
N3 C29 1.499(8) . ?
N3 C30 1.488(8) . ?
N3 C45 1.478(8) . ?
C1 C2 1.410(9) . ?
C1 C6 1.414(10) . ?
C2 C3 1.379(10) . ?
C2 C22 1.497(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(10) . ?
C6 C7 1.454(11) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.490(10) . ?
C8 C13 1.529(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.529(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.538(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.499(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(10) . ?
C13 H13 1.0000 . ?
C14 H14 0.9500 . ?
C14 C15 1.440(10) . ?
C15 C16 1.404(10) . ?
C15 C20 1.398(9) . ?
C16 C17 1.408(10) . ?
C17 C18 1.413(10) . ?
C17 C21 1.516(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(10) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.420(9) . ?
C23 C28 1.385(9) . ?
C24 C25 1.403(9) . ?
C24 C52 1.525(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.420(10) . ?
C26 C27 1.374(9) . ?
C26 C48 1.528(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(9) . ?
C28 C29 1.509(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.519(9) . ?
C31 C32 1.412(9) . ?
C31 C36 1.391(9) . ?
C32 C33 1.398(10) . ?
C33 C34 1.397(10) . ?
C33 C41 1.554(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(11) . ?
C35 C36 1.402(10) . ?
C35 C37 1.517(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.542(12) . ?
C37 C39 1.583(13) . ?
C37 C40 1.487(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.513(12) . ?
C41 C43 1.497(12) . ?
C41 C44 1.573(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.495(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.505(11) . ?
C48 C50 1.539(13) . ?
C48 C51 1.542(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.526(14) . ?
C52 C54 1.549(11) . ?
C52 C55 1.527(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.359(17) . ?
C60 C65 1.317(16) . ?
C61 H61 0.9500 . ?
C61 C62 1.305(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.429(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.409(16) . ?
C64 H64 0.9500 . ?
C64 C65 1.416(17) . ?
C65 H65 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 Zn1 38.48(11) . . ?
O1 Y1 O2 75.87(15) . . ?
O1 Y1 O5 77.94(16) . . ?
O1 Y1 N3 99.32(17) . . ?
O2 Y1 Zn1 37.80(11) . . ?
O2 Y1 O5 90.45(15) . . ?
O2 Y1 N3 159.37(16) . . ?
O3 Y1 Zn1 128.84(12) . . ?
O3 Y1 O1 157.53(16) . . ?
O3 Y1 O2 96.77(16) . . ?
O3 Y1 O5 80.96(17) . . ?
O3 Y1 N3 80.02(16) . . ?
O4 Y1 Zn1 121.76(12) . . ?
O4 Y1 O1 101.11(17) . . ?
O4 Y1 O2 122.50(16) . . ?
O4 Y1 O3 100.71(18) . . ?
O4 Y1 O5 146.14(16) . . ?
O4 Y1 N3 78.00(17) . . ?
O5 Y1 Zn1 78.49(11) . . ?
O5 Y1 N3 68.93(16) . . ?
N3 Y1 Zn1 132.20(12) . . ?
O1 Zn1 Y1 40.61(11) . . ?
O2 Zn1 Y1 40.75(11) . . ?
O2 Zn1 O1 80.90(16) . . ?
N1 Zn1 Y1 104.99(16) . . ?
N1 Zn1 O1 84.97(19) . . ?
N1 Zn1 O2 125.68(19) . . ?
N2 Zn1 Y1 114.69(17) . . ?
N2 Zn1 O1 143.9(2) . . ?
N2 Zn1 O2 84.1(2) . . ?
N2 Zn1 N1 77.6(2) . . ?
N4 Zn1 Y1 117.54(19) . . ?
N4 Zn1 O1 101.2(2) . . ?
N4 Zn1 O2 113.5(2) . . ?
N4 Zn1 N1 120.7(2) . . ?
N4 Zn1 N2 114.9(2) . . ?
N4 Si1 H1 106.5 . . ?
N4 Si1 C56 113.8(4) . . ?
N4 Si1 C57 115.6(4) . . ?
C56 Si1 H1 106.5 . . ?
C57 Si1 H1 106.5 . . ?
C57 Si1 C56 107.3(4) . . ?
N4 Si2 H2 106.8 . . ?
N4 Si2 C58 114.7(5) . . ?
N4 Si2 C59 115.0(5) . . ?
C58 Si2 H2 106.8 . . ?
C59 Si2 H2 106.8 . . ?
C59 Si2 C58 106.4(6) . . ?
Zn1 O1 Y1 100.91(17) . . ?
C1 O1 Y1 142.9(4) . . ?
C1 O1 Zn1 115.1(4) . . ?
Zn1 O2 Y1 101.45(17) . . ?
C16 O2 Y1 134.8(4) . . ?
C16 O2 Zn1 123.5(4) . . ?
C23 O3 Y1 135.3(4) . . ?
C32 O4 Y1 143.9(4) . . ?
C46 O5 Y1 118.7(4) . . ?
C47 O5 Y1 125.4(4) . . ?
C47 O5 C46 109.5(5) . . ?
C7 N1 Zn1 124.7(5) . . ?
C7 N1 C8 119.8(6) . . ?
C8 N1 Zn1 115.5(4) . . ?
C13 N2 Zn1 108.6(4) . . ?
C14 N2 Zn1 128.8(5) . . ?
C14 N2 C13 122.6(6) . . ?
C29 N3 Y1 111.0(4) . . ?
C30 N3 Y1 108.9(4) . . ?
C30 N3 C29 107.7(5) . . ?
C45 N3 Y1 110.4(4) . . ?
C45 N3 C29 112.8(5) . . ?
C45 N3 C30 105.8(5) . . ?
Si1 N4 Zn1 113.0(3) . . ?
Si2 N4 Zn1 119.2(3) . . ?
Si2 N4 Si1 127.0(4) . . ?
O1 C1 C2 119.8(6) . . ?
O1 C1 C6 120.9(6) . . ?
C2 C1 C6 119.3(6) . . ?
C1 C2 C22 120.9(6) . . ?
C3 C2 C1 118.0(7) . . ?
C3 C2 C22 121.0(7) . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 122.9(7) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.4(7) . . ?
C1 C6 C7 125.3(6) . . ?
C5 C6 C7 114.2(7) . . ?
N1 C7 C6 124.4(7) . . ?
N1 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
N1 C8 H8 107.1 . . ?
N1 C8 C9 116.5(6) . . ?
N1 C8 C13 107.1(6) . . ?
C9 C8 H8 107.1 . . ?
C9 C8 C13 111.5(6) . . ?
C13 C8 H8 107.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.5(7) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.6(8) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 C10 108.9(8) . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.1(7) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N2 C13 C8 106.6(6) . . ?
N2 C13 C12 117.6(6) . . ?
N2 C13 H13 107.4 . . ?
C8 C13 H13 107.4 . . ?
C12 C13 C8 110.2(6) . . ?
C12 C13 H13 107.4 . . ?
N2 C14 H14 116.8 . . ?
N2 C14 C15 126.4(6) . . ?
C15 C14 H14 116.8 . . ?
C16 C15 C14 123.9(6) . . ?
C20 C15 C14 116.7(6) . . ?
C20 C15 C16 119.3(6) . . ?
O2 C16 C15 122.3(6) . . ?
O2 C16 C17 118.0(6) . . ?
C15 C16 C17 119.7(6) . . ?
C16 C17 C18 118.7(7) . . ?
C16 C17 C21 120.4(6) . . ?
C18 C17 C21 120.9(6) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(7) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(6) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 120.5(6) . . ?
O3 C23 C28 119.1(6) . . ?
C28 C23 C24 120.3(6) . . ?
C23 C24 C52 123.6(6) . . ?
C25 C24 C23 116.6(6) . . ?
C25 C24 C52 119.8(6) . . ?
C24 C25 H25 118.0 . . ?
C24 C25 C26 123.9(6) . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C48 119.2(6) . . ?
C27 C26 C25 116.8(6) . . ?
C27 C26 C48 124.0(6) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(6) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C27 120.8(6) . . ?
C23 C28 C29 121.2(6) . . ?
C27 C28 C29 117.9(6) . . ?
N3 C29 C28 116.2(5) . . ?
N3 C29 H29A 108.2 . . ?
N3 C29 H29B 108.2 . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
N3 C30 H30A 108.1 . . ?
N3 C30 H30B 108.1 . . ?
N3 C30 C31 116.9(5) . . ?
H30A C30 H30B 107.3 . . ?
C31 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C32 C31 C30 121.0(6) . . ?
C36 C31 C30 118.1(6) . . ?
C36 C31 C32 120.7(6) . . ?
O4 C32 C31 118.4(6) . . ?
O4 C32 C33 123.1(6) . . ?
C33 C32 C31 118.4(6) . . ?
C32 C33 C41 120.2(6) . . ?
C34 C33 C32 118.0(7) . . ?
C34 C33 C41 121.7(6) . . ?
C33 C34 H34 117.2 . . ?
C35 C34 C33 125.7(7) . . ?
C35 C34 H34 117.2 . . ?
C34 C35 C36 114.8(6) . . ?
C34 C35 C37 123.6(7) . . ?
C36 C35 C37 121.5(7) . . ?
C31 C36 C35 122.3(7) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C35 C37 C38 109.0(7) . . ?
C35 C37 C39 109.1(7) . . ?
C38 C37 C39 106.1(9) . . ?
C40 C37 C35 113.7(8) . . ?
C40 C37 C38 108.6(8) . . ?
C40 C37 C39 110.1(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 C44 112.1(7) . . ?
C42 C41 C33 107.9(7) . . ?
C42 C41 C44 106.9(7) . . ?
C43 C41 C33 110.9(7) . . ?
C43 C41 C42 111.7(8) . . ?
C43 C41 C44 107.4(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 H45A 108.8 . . ?
N3 C45 H45B 108.8 . . ?
N3 C45 C46 113.8(5) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
O5 C46 C45 107.7(5) . . ?
O5 C46 H46A 110.2 . . ?
O5 C46 H46B 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C26 C48 C50 109.1(7) . . ?
C26 C48 C51 108.6(7) . . ?
C49 C48 C26 112.0(6) . . ?
C49 C48 C50 108.5(8) . . ?
C49 C48 C51 108.7(7) . . ?
C50 C48 C51 109.9(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C24 C52 C53 108.4(7) . . ?
C24 C52 C54 113.5(7) . . ?
C24 C52 C55 111.3(7) . . ?
C53 C52 C54 108.9(8) . . ?
C53 C52 C55 110.1(7) . . ?
C55 C52 C54 104.5(8) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 H60 119.8 . . ?
C65 C60 H60 119.8 . . ?
C65 C60 C61 120.4(13) . . ?
C60 C61 H61 118.2 . . ?
C62 C61 C60 123.7(12) . . ?
C62 C61 H61 118.2 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 119.9(12) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 121.8 . . ?
C64 C63 C62 116.3(12) . . ?
C64 C63 H63 121.8 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.8(12) . . ?
C65 C64 H64 120.1 . . ?
C60 C65 C64 119.8(13) . . ?
C60 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?

_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 0.078 0.291 0.002 479.0 97.3 ?
2 -0.804 0.791 0.998 479.0 97.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.887(19)
2 0.113(19)

####################################################################### 
# 
# 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_mjl18162_0m
_database_code_depnum_ccdc_archive 'CCDC 1870215'
loop_
_audit_author_name
_audit_author_address
'Yaofeng Chen'
;SIOC
China
;
_audit_update_record             
;
2018-09-27 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H89 Dy N4 O5 Si2 Zn, C7 H8'
_chemical_formula_sum            'C66 H97 Dy N4 O5 Si2 Zn'
_chemical_formula_weight         1310.52
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 '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'
Dy Dy -5.9238 12.4054 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4278(2)
_cell_length_b                   25.8777(4)
_cell_length_c                   15.2743(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.6460(8)
_cell_angle_gamma                90
_cell_volume                     3905.39(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9099
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      5.32
_shelx_estimated_absorpt_T_max   0.603
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    5.631
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1353 before and 0.0902 after correction. The Ratio of minimum to maximum transmission is 0.6644. 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    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38609
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.948
_diffrn_reflns_theta_min         5.318
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                12128
_reflns_number_total             13053
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.099(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13053
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²+9.1048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1797
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.901(6)
 0.099(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H3-H33A
 2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C2S \\sim C7S \\sim C6S \\sim C5S \\sim C4S \\sim C3S \\sim C1S: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C4)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2), C41(H41), C46(H46)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C17(H17), C36(H36), C37(H37), C38(H38), C40(H40),
 C47(H47), C49(H49), C50(H50), C51(H51), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S),
  C7S(H7S)
5.d Fitted hexagon refined as free rotating group:
 C2S(C3S,C4S,C5S,C6S,C7S)
5.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Dy1 Dy 0.67866(4) 0.49718(3) 0.91843(3) 0.02087(15) Uani 1 1 d . . . . .
Zn1 Zn 0.74151(15) 0.60756(6) 0.81603(10) 0.0236(3) Uani 1 1 d . . . . .
Si1 Si 0.7546(4) 0.64128(15) 0.6232(2) 0.0400(8) Uani 1 1 d . . . . .
H1 H 0.733901 0.674691 0.648679 0.048 Uiso 1 1 calc R . . . .
Si2 Si 0.8809(3) 0.54077(13) 0.7110(2) 0.0340(7) Uani 1 1 d . . . . .
H2 H 0.840815 0.516200 0.745610 0.041 Uiso 1 1 calc R . . . .
O1 O 0.6812(7) 0.4223(3) 0.8584(5) 0.0258(15) Uani 1 1 d . . . . .
O2 O 0.7426(7) 0.4779(3) 1.0634(5) 0.0256(15) Uani 1 1 d . . . . .
O3 O 0.8416(7) 0.5585(3) 0.9287(5) 0.0249(15) Uani 1 1 d . . . . .
O5 O 0.5903(7) 0.5470(3) 0.7913(5) 0.0242(15) Uani 1 1 d . . . . .
O4 O 0.5400(8) 0.5598(3) 0.9705(6) 0.0311(17) Uani 1 1 d . . . . .
N1 N 0.4667(9) 0.4571(4) 0.9300(6) 0.0259(18) Uani 1 1 d . . . . .
N2 N 0.8356(9) 0.6675(3) 0.9073(7) 0.0293(19) Uani 1 1 d . . . . .
N3 N 0.5777(10) 0.6568(4) 0.8073(7) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.8043(10) 0.5977(4) 0.7111(7) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.6135(11) 0.3777(4) 0.8362(7) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.6721(13) 0.3338(4) 0.8156(8) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.5884(14) 0.2881(5) 0.7966(9) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.627008 0.257451 0.781571 0.048 Uiso 1 1 calc DR . . . .
C4 C 0.4605(12) 0.2851(4) 0.7983(8) 0.032(2) Uani 1 1 d . U . . .
C5 C 0.4035(12) 0.3305(5) 0.8172(7) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.312485 0.330179 0.817374 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4756(11) 0.3764(4) 0.8356(7) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.4025(10) 0.4245(4) 0.8462(8) 0.029(2) Uani 1 1 d . . . . .
H7A H 0.310934 0.414591 0.846499 0.034 Uiso 1 1 calc R . . . .
H7B H 0.390822 0.446264 0.790829 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3650(10) 0.4967(6) 0.9300(8) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.293789 0.480764 0.951149 0.046 Uiso 1 1 calc R . . . .
H8B H 0.321822 0.509026 0.865932 0.046 Uiso 1 1 calc R . . . .
C9 C 0.4238(12) 0.5423(4) 0.9908(8) 0.032(2) Uani 1 1 d . . . . .
H9A H 0.355977 0.570354 0.979630 0.038 Uiso 1 1 calc R . . . .
H9B H 0.448935 0.532056 1.056637 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5905(15) 0.6074(5) 1.0183(10) 0.044(3) Uani 1 1 d . . . . .
H10A H 0.594064 0.604496 1.082959 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.530201 0.635926 0.988798 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.681573 0.614248 1.015457 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.4969(11) 0.4221(4) 1.0128(7) 0.025(2) Uani 1 1 d . . . . .
H11A H 0.411788 0.404745 1.011451 0.030 Uiso 1 1 calc R . . . .
H11B H 0.560234 0.394996 1.006357 0.030 Uiso 1 1 calc R . . . .
C12 C 0.5560(10) 0.4468(4) 1.1051(7) 0.025(2) Uani 1 1 d . . . . .
C13 C 0.6812(10) 0.4727(4) 1.1289(7) 0.0221(19) Uani 1 1 d . . . . .
C14 C 0.7436(10) 0.4901(5) 1.2199(7) 0.029(2) Uani 1 1 d . . . . .
C15 C 0.6706(12) 0.4834(4) 1.2821(8) 0.032(3) Uani 1 1 d . . . . .
H15 H 0.709575 0.496149 1.343184 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5428(12) 0.4588(5) 1.2599(8) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.4890(11) 0.4409(4) 1.1704(8) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.403554 0.424109 1.152685 0.034 Uiso 1 1 calc R . . . .
C18 C 0.4777(13) 0.4520(5) 1.3347(8) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.4495(17) 0.5041(7) 1.3704(10) 0.058(4) Uani 1 1 d . . . . .
H19A H 0.535002 0.522649 1.397581 0.087 Uiso 1 1 calc GR . . . .
H19B H 0.405316 0.498948 1.417518 0.087 Uiso 1 1 calc GR . . . .
H19C H 0.390147 0.524335 1.319175 0.087 Uiso 1 1 calc GR . . . .
C20 C 0.5702(16) 0.4215(7) 1.4138(10) 0.054(4) Uani 1 1 d . . . . .
H20A H 0.654654 0.440637 1.441075 0.081 Uiso 1 1 calc GR . . . .
H20B H 0.590261 0.387996 1.391122 0.081 Uiso 1 1 calc GR . . . .
H20C H 0.525919 0.415905 1.460800 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.3429(16) 0.4218(7) 1.2987(11) 0.058(4) Uani 1 1 d . . . . .
H21A H 0.307585 0.415264 1.349899 0.087 Uiso 1 1 calc GR . . . .
H21B H 0.358571 0.388817 1.272248 0.087 Uiso 1 1 calc GR . . . .
H21C H 0.277027 0.442212 1.251021 0.087 Uiso 1 1 calc GR . . . .
C22 C 0.8829(12) 0.5154(5) 1.2542(8) 0.040(3) Uani 1 1 d . . . . .
C23 C 0.9273(17) 0.5332(8) 1.3550(8) 0.063(5) Uani 1 1 d . . . . .
H23A H 0.848015 0.544725 1.370910 0.095 Uiso 1 1 calc GR . . . .
H23B H 0.991471 0.561920 1.363269 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.970938 0.504481 1.395275 0.095 Uiso 1 1 calc GR . . . .
C24 C 0.8812(15) 0.5644(6) 1.1969(9) 0.048(3) Uani 1 1 d . . . . .
H24A H 0.851015 0.555552 1.131052 0.072 Uiso 1 1 calc GR . . . .
H24B H 0.972577 0.579075 1.214205 0.072 Uiso 1 1 calc GR . . . .
H24C H 0.819112 0.589748 1.208912 0.072 Uiso 1 1 calc GR . . . .
C25 C 0.9858(14) 0.4788(8) 1.2398(9) 0.064(6) Uani 1 1 d . . . . .
H25A H 1.013435 0.454201 1.291220 0.096 Uiso 1 1 calc GR . . . .
H25B H 1.064944 0.498292 1.236986 0.096 Uiso 1 1 calc GR . . . .
H25C H 0.946239 0.459950 1.181721 0.096 Uiso 1 1 calc GR . . . .
C26 C 0.3770(14) 0.2351(5) 0.7789(9) 0.044(3) Uani 1 1 d . U . . .
C27 C 0.4625(18) 0.1878(6) 0.7706(12) 0.058(4) Uani 1 1 d . U . . .
H27A H 0.489178 0.191211 0.714859 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.408924 0.156286 0.766489 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.543662 0.185992 0.825022 0.087 Uiso 1 1 calc GR . . . .
C28 C 0.246(2) 0.2429(8) 0.6918(13) 0.081(6) Uani 1 1 d . U . . .
H28A H 0.186159 0.268341 0.706517 0.121 Uiso 1 1 calc GR . . . .
H28B H 0.198066 0.209928 0.675582 0.121 Uiso 1 1 calc GR . . . .
H28C H 0.272458 0.255346 0.639468 0.121 Uiso 1 1 calc GR . . . .
C29 C 0.3181(17) 0.2247(6) 0.8548(11) 0.058(4) Uani 1 1 d . . . . .
H29A H 0.390695 0.215197 0.911304 0.086 Uiso 1 1 calc GR . . . .
H29B H 0.252867 0.196253 0.836517 0.086 Uiso 1 1 calc GR . . . .
H29C H 0.272170 0.255787 0.866193 0.086 Uiso 1 1 calc GR . . . .
C30 C 0.8205(14) 0.3324(5) 0.8162(11) 0.045(3) Uani 1 1 d . . . . .
C31 C 0.9131(17) 0.3449(6) 0.9088(12) 0.060(4) Uani 1 1 d . . . . .
H31A H 0.892985 0.379614 0.926434 0.090 Uiso 1 1 calc GR . . . .
H31B H 1.006713 0.343636 0.908247 0.090 Uiso 1 1 calc GR . . . .
H31C H 0.901137 0.319682 0.953513 0.090 Uiso 1 1 calc GR . . . .
C32 C 0.8340(19) 0.3724(6) 0.7419(13) 0.060(5) Uani 1 1 d . . . . .
H32A H 0.774707 0.361970 0.680640 0.090 Uiso 1 1 calc GR . . . .
H32B H 0.928042 0.373194 0.741994 0.090 Uiso 1 1 calc GR . . . .
H32C H 0.807781 0.406784 0.756816 0.090 Uiso 1 1 calc GR . . . .
C33 C 0.859(2) 0.2789(7) 0.7845(18) 0.084(7) Uani 1 1 d . . . . .
H33A H 0.827289 0.251167 0.815997 0.127 Uiso 1 1 calc DGR . . . .
H33B H 0.957865 0.276621 0.799964 0.127 Uiso 1 1 calc GR . . . .
H33C H 0.817041 0.275289 0.717515 0.127 Uiso 1 1 calc GR . . . .
C34 C 0.9658(10) 0.5679(4) 0.9888(7) 0.024(2) Uani 1 1 d . . . . .
C35 C 1.0526(11) 0.5262(4) 1.0242(8) 0.027(2) Uani 1 1 d . . . . .
C36 C 1.1774(11) 0.5350(5) 1.0920(8) 0.034(2) Uani 1 1 d . . . . .
H36 H 1.235417 0.506514 1.116081 0.040 Uiso 1 1 calc R . . . .
C37 C 1.2186(11) 0.5841(5) 1.1249(8) 0.037(3) Uani 1 1 d . . . . .
H37 H 1.301690 0.589329 1.173111 0.044 Uiso 1 1 calc R . . . .
C38 C 1.1376(11) 0.6247(5) 1.0866(8) 0.034(3) Uani 1 1 d . . . . .
H38 H 1.167129 0.658628 1.106902 0.041 Uiso 1 1 calc R . . . .
C39 C 1.0123(11) 0.6182(4) 1.0186(7) 0.028(2) Uani 1 1 d . . . . .
C40 C 0.9401(11) 0.6652(4) 0.9812(8) 0.031(2) Uani 1 1 d . . . . .
H40 H 0.971636 0.696536 1.013096 0.037 Uiso 1 1 calc R . . . .
C41 C 0.7651(11) 0.7159(4) 0.8703(8) 0.030(2) Uani 1 1 d . . . . .
H41 H 0.773129 0.721894 0.807616 0.036 Uiso 1 1 calc R . . . .
C42 C 0.8237(14) 0.7648(4) 0.9326(10) 0.042(3) Uani 1 1 d . . . . .
H42A H 0.818139 0.760307 0.995671 0.050 Uiso 1 1 calc R . . . .
H42B H 0.919015 0.771230 0.936791 0.050 Uiso 1 1 calc R . . . .
C43 C 0.7296(19) 0.8098(6) 0.8805(12) 0.065(5) Uani 1 1 d . . . . .
H43A H 0.760396 0.842371 0.914741 0.078 Uiso 1 1 calc R . . . .
H43B H 0.739940 0.813708 0.818581 0.078 Uiso 1 1 calc R . . . .
C44 C 0.5894(16) 0.8026(6) 0.8694(14) 0.059(4) Uani 1 1 d . . . . .
H44A H 0.537317 0.833149 0.838248 0.071 Uiso 1 1 calc R . . . .
H44B H 0.577193 0.799087 0.930771 0.071 Uiso 1 1 calc R . . . .
C45 C 0.5359(15) 0.7536(5) 0.8112(11) 0.050(3) Uani 1 1 d . . . . .
H45A H 0.438719 0.748819 0.803592 0.060 Uiso 1 1 calc R . . . .
H45B H 0.545402 0.757543 0.749102 0.060 Uiso 1 1 calc R . . . .
C46 C 0.6163(11) 0.7064(4) 0.8597(8) 0.031(2) Uani 1 1 d . . . . .
H46 H 0.605835 0.702571 0.922223 0.037 Uiso 1 1 calc R . . . .
C47 C 0.4538(11) 0.6477(5) 0.7628(8) 0.032(2) Uani 1 1 d . . . . .
H47 H 0.388720 0.673009 0.764578 0.039 Uiso 1 1 calc R . . . .
C48 C 0.4060(11) 0.6009(5) 0.7095(8) 0.033(2) Uani 1 1 d . . . . .
C49 C 0.2762(12) 0.6074(6) 0.6378(9) 0.043(3) Uani 1 1 d . . . . .
H49 H 0.225806 0.638387 0.634330 0.051 Uiso 1 1 calc R . . . .
C50 C 0.2279(13) 0.5690(6) 0.5760(9) 0.048(3) Uani 1 1 d . . . . .
H50 H 0.142861 0.572361 0.528979 0.058 Uiso 1 1 calc R . . . .
C51 C 0.3078(12) 0.5230(6) 0.5829(8) 0.042(3) Uani 1 1 d . . . . .
H51 H 0.275184 0.496419 0.538373 0.050 Uiso 1 1 calc R . . . .
C52 C 0.4309(12) 0.5159(5) 0.6522(7) 0.033(2) Uani 1 1 d . . . . .
C53 C 0.4755(11) 0.5543(4) 0.7188(7) 0.028(2) Uani 1 1 d . . . . .
C54 C 0.5159(14) 0.4703(5) 0.6486(9) 0.041(3) Uani 1 1 d . . . . .
H54A H 0.595693 0.481586 0.633109 0.062 Uiso 1 1 calc GR . . . .
H54B H 0.463171 0.446067 0.601452 0.062 Uiso 1 1 calc GR . . . .
H54C H 0.544802 0.453101 0.708976 0.062 Uiso 1 1 calc GR . . . .
C55 C 1.0098(12) 0.4726(5) 0.9883(8) 0.032(2) Uani 1 1 d . . . . .
H55A H 0.944642 0.459161 1.016662 0.049 Uiso 1 1 calc GR . . . .
H55B H 1.089272 0.450006 1.003688 0.049 Uiso 1 1 calc GR . . . .
H55C H 0.967636 0.473882 0.921012 0.049 Uiso 1 1 calc GR . . . .
C56 C 0.598(2) 0.6193(12) 0.5299(15) 0.111(10) Uani 1 1 d . . . . .
H56A H 0.595637 0.581429 0.528284 0.167 Uiso 1 1 calc GR . . . .
H56B H 0.599894 0.632450 0.470071 0.167 Uiso 1 1 calc GR . . . .
H56C H 0.518037 0.632478 0.542612 0.167 Uiso 1 1 calc GR . . . .
C57 C 0.883(2) 0.6544(11) 0.5610(14) 0.087(7) Uani 1 1 d . . . . .
H57A H 0.973282 0.657760 0.606484 0.130 Uiso 1 1 calc GR . . . .
H57B H 0.858962 0.686432 0.525413 0.130 Uiso 1 1 calc GR . . . .
H57C H 0.882405 0.625610 0.519158 0.130 Uiso 1 1 calc GR . . . .
C58 C 1.0685(14) 0.5404(7) 0.7722(10) 0.056(4) Uani 1 1 d . . . . .
H58A H 1.110979 0.568365 0.748070 0.083 Uiso 1 1 calc GR . . . .
H58B H 1.106333 0.507163 0.761781 0.083 Uiso 1 1 calc GR . . . .
H58C H 1.085919 0.545441 0.838549 0.083 Uiso 1 1 calc GR . . . .
C59 C 0.851(2) 0.5114(7) 0.5936(9) 0.065(5) Uani 1 1 d . . . . .
H59A H 0.767739 0.525438 0.550247 0.098 Uiso 1 1 calc GR . . . .
H59B H 0.842981 0.473793 0.597535 0.098 Uiso 1 1 calc GR . . . .
H59C H 0.927642 0.519581 0.571736 0.098 Uiso 1 1 calc GR . . . .
C1S C 0.241(2) 0.6515(9) 0.3680(15) 0.086(6) Uani 1 1 d . U . . .
H1SA H 0.213421 0.619711 0.392158 0.129 Uiso 1 1 calc GR . . . .
H1SB H 0.334895 0.648339 0.369170 0.129 Uiso 1 1 calc GR . . . .
H1SC H 0.182117 0.657082 0.304340 0.129 Uiso 1 1 calc GR . . . .
C2S C 0.2282(14) 0.6958(5) 0.4260(10) 0.075(4) Uani 1 1 d . U . . .
C3S C 0.3399(11) 0.7266(6) 0.4685(13) 0.096(5) Uani 1 1 d G U . . .
H3S H 0.424152 0.719810 0.459282 0.115 Uiso 1 1 calc R . . . .
C4S C 0.3283(13) 0.7675(7) 0.5246(14) 0.117(6) Uani 1 1 d G U . . .
H4S H 0.404646 0.788596 0.553664 0.140 Uiso 1 1 calc R . . . .
C5S C 0.2050(16) 0.7775(6) 0.5381(13) 0.112(6) Uani 1 1 d G U . . .
H5S H 0.197123 0.805442 0.576444 0.135 Uiso 1 1 calc R . . . .
C6S C 0.0934(12) 0.7467(6) 0.4956(13) 0.100(5) Uani 1 1 d G U . . .
H6S H 0.009103 0.753502 0.504843 0.121 Uiso 1 1 calc R . . . .
C7S C 0.1049(11) 0.7058(6) 0.4395(11) 0.085(4) Uani 1 1 d G U . . .
H7S H 0.028607 0.684716 0.410461 0.102 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Zn1 3.4190(17) . ?
Dy1 O1 2.148(7) . ?
Dy1 O2 2.157(7) . ?
Dy1 O3 2.293(7) . ?
Dy1 O5 2.266(7) . ?
Dy1 O4 2.467(8) . ?
Dy1 N1 2.499(9) . ?
Zn1 O3 2.125(7) . ?
Zn1 O5 2.169(7) . ?
Zn1 N2 2.107(10) . ?
Zn1 N3 2.101(10) . ?
Zn1 N4 1.932(10) . ?
Si1 N4 1.703(10) . ?
Si1 C56 1.88(2) . ?
Si1 C57 1.901(18) . ?
Si2 N4 1.676(10) . ?
Si2 C58 1.879(15) . ?
Si2 C59 1.880(13) . ?
O1 C1 1.338(13) . ?
O2 C13 1.357(12) . ?
O3 C34 1.349(13) . ?
O5 C53 1.359(13) . ?
O4 C9 1.418(14) . ?
O4 C10 1.443(15) . ?
N1 C7 1.500(13) . ?
N1 C8 1.475(16) . ?
N1 C11 1.503(14) . ?
N2 C40 1.295(15) . ?
N2 C41 1.470(13) . ?
N3 C46 1.499(15) . ?
N3 C47 1.275(15) . ?
C1 C2 1.375(16) . ?
C1 C6 1.436(15) . ?
C2 C3 1.443(17) . ?
C2 C30 1.545(19) . ?
C3 C4 1.345(18) . ?
C4 C5 1.390(18) . ?
C4 C26 1.533(16) . ?
C5 C6 1.384(15) . ?
C6 C7 1.496(16) . ?
C8 C9 1.506(18) . ?
C11 C12 1.490(14) . ?
C12 C13 1.408(15) . ?
C12 C17 1.397(15) . ?
C13 C14 1.407(14) . ?
C14 C15 1.405(15) . ?
C14 C22 1.525(15) . ?
C15 C16 1.416(16) . ?
C16 C17 1.381(16) . ?
C16 C18 1.515(15) . ?
C18 C19 1.52(2) . ?
C18 C20 1.51(2) . ?
C18 C21 1.547(18) . ?
C22 C23 1.530(16) . ?
C22 C24 1.54(2) . ?
C22 C25 1.50(2) . ?
C26 C27 1.54(2) . ?
C26 C28 1.59(2) . ?
C26 C29 1.50(2) . ?
C30 C31 1.47(2) . ?
C30 C32 1.58(2) . ?
C30 C33 1.56(2) . ?
C34 C35 1.400(15) . ?
C34 C39 1.414(16) . ?
C35 C36 1.399(16) . ?
C35 C55 1.505(16) . ?
C36 C37 1.384(18) . ?
C37 C38 1.357(18) . ?
C38 C39 1.394(16) . ?
C39 C40 1.447(16) . ?
C41 C42 1.584(16) . ?
C41 C46 1.528(16) . ?
C42 C43 1.567(19) . ?
C43 C44 1.43(2) . ?
C44 C45 1.55(2) . ?
C45 C46 1.532(16) . ?
C47 C48 1.455(18) . ?
C48 C49 1.453(16) . ?
C48 C53 1.391(17) . ?
C49 C50 1.35(2) . ?
C50 C51 1.44(2) . ?
C51 C52 1.391(16) . ?
C52 C53 1.393(16) . ?
C52 C54 1.487(18) . ?
C1S C2S 1.48(3) . ?
C2S C3S 1.3900 . ?
C2S C7S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C6S C7S 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Zn1 121.87(19) . . ?
O1 Dy1 O2 100.8(3) . . ?
O1 Dy1 O3 122.9(3) . . ?
O1 Dy1 O5 101.8(3) . . ?
O1 Dy1 O4 145.0(3) . . ?
O1 Dy1 N1 77.7(3) . . ?
O2 Dy1 Zn1 128.4(2) . . ?
O2 Dy1 O3 96.4(3) . . ?
O2 Dy1 O5 156.8(3) . . ?
O2 Dy1 O4 80.9(3) . . ?
O2 Dy1 N1 79.7(3) . . ?
O3 Dy1 Zn1 37.54(18) . . ?
O3 Dy1 O4 91.2(3) . . ?
O3 Dy1 N1 159.3(3) . . ?
O5 Dy1 Zn1 38.55(18) . . ?
O5 Dy1 O3 75.8(2) . . ?
O5 Dy1 O4 77.5(3) . . ?
O5 Dy1 N1 99.8(3) . . ?
O4 Dy1 Zn1 79.42(18) . . ?
O4 Dy1 N1 68.1(3) . . ?
N1 Dy1 Zn1 133.1(2) . . ?
O3 Zn1 Dy1 41.11(19) . . ?
O3 Zn1 O5 81.4(3) . . ?
O5 Zn1 Dy1 40.62(18) . . ?
N2 Zn1 Dy1 115.4(3) . . ?
N2 Zn1 O3 84.2(3) . . ?
N2 Zn1 O5 143.7(3) . . ?
N3 Zn1 Dy1 105.4(3) . . ?
N3 Zn1 O3 126.4(3) . . ?
N3 Zn1 O5 84.1(3) . . ?
N3 Zn1 N2 78.0(4) . . ?
N4 Zn1 Dy1 115.7(3) . . ?
N4 Zn1 O3 112.6(4) . . ?
N4 Zn1 O5 100.4(4) . . ?
N4 Zn1 N2 115.9(4) . . ?
N4 Zn1 N3 120.8(4) . . ?
N4 Si1 C56 111.6(8) . . ?
N4 Si1 C57 115.2(8) . . ?
C56 Si1 C57 104.7(10) . . ?
N4 Si2 C58 115.1(7) . . ?
N4 Si2 C59 115.0(6) . . ?
C58 Si2 C59 107.4(8) . . ?
C1 O1 Dy1 143.9(7) . . ?
C13 O2 Dy1 135.7(6) . . ?
Zn1 O3 Dy1 101.4(3) . . ?
C34 O3 Dy1 134.4(6) . . ?
C34 O3 Zn1 124.1(6) . . ?
Zn1 O5 Dy1 100.8(3) . . ?
C53 O5 Dy1 142.0(6) . . ?
C53 O5 Zn1 116.3(6) . . ?
C9 O4 Dy1 119.4(6) . . ?
C9 O4 C10 111.2(9) . . ?
C10 O4 Dy1 124.6(7) . . ?
C7 N1 Dy1 109.7(6) . . ?
C7 N1 C11 107.3(8) . . ?
C8 N1 Dy1 111.3(7) . . ?
C8 N1 C7 105.4(8) . . ?
C8 N1 C11 112.1(9) . . ?
C11 N1 Dy1 110.9(6) . . ?
C40 N2 Zn1 128.8(8) . . ?
C40 N2 C41 123.6(10) . . ?
C41 N2 Zn1 107.6(7) . . ?
C46 N3 Zn1 114.3(7) . . ?
C47 N3 Zn1 125.9(8) . . ?
C47 N3 C46 119.8(10) . . ?
Si1 N4 Zn1 117.9(6) . . ?
Si2 N4 Zn1 113.9(5) . . ?
Si2 N4 Si1 127.3(6) . . ?
O1 C1 C2 122.3(10) . . ?
O1 C1 C6 118.0(9) . . ?
C2 C1 C6 119.7(10) . . ?
C1 C2 C3 116.0(11) . . ?
C1 C2 C30 122.4(10) . . ?
C3 C2 C30 121.5(11) . . ?
C4 C3 C2 125.7(11) . . ?
C3 C4 C5 116.6(10) . . ?
C3 C4 C26 123.4(11) . . ?
C5 C4 C26 120.0(11) . . ?
C6 C5 C4 121.9(11) . . ?
C1 C6 C7 121.5(9) . . ?
C5 C6 C1 120.0(10) . . ?
C5 C6 C7 118.3(10) . . ?
C6 C7 N1 117.1(9) . . ?
N1 C8 C9 113.2(9) . . ?
O4 C9 C8 108.8(8) . . ?
C12 C11 N1 116.8(8) . . ?
C13 C12 C11 121.1(9) . . ?
C17 C12 C11 118.7(9) . . ?
C17 C12 C13 120.1(9) . . ?
O2 C13 C12 118.3(9) . . ?
O2 C13 C14 121.2(9) . . ?
C14 C13 C12 120.4(9) . . ?
C13 C14 C22 124.4(9) . . ?
C15 C14 C13 116.6(9) . . ?
C15 C14 C22 118.9(9) . . ?
C14 C15 C16 124.4(10) . . ?
C15 C16 C18 119.1(10) . . ?
C17 C16 C15 116.2(10) . . ?
C17 C16 C18 124.7(10) . . ?
C16 C17 C12 122.2(10) . . ?
C16 C18 C19 110.6(10) . . ?
C16 C18 C21 111.5(10) . . ?
C19 C18 C21 108.5(12) . . ?
C20 C18 C16 109.9(11) . . ?
C20 C18 C19 109.0(12) . . ?
C20 C18 C21 107.3(12) . . ?
C14 C22 C23 115.1(10) . . ?
C14 C22 C24 108.8(10) . . ?
C23 C22 C24 105.6(12) . . ?
C25 C22 C14 109.1(11) . . ?
C25 C22 C23 109.7(12) . . ?
C25 C22 C24 108.4(11) . . ?
C4 C26 C27 112.2(12) . . ?
C4 C26 C28 109.8(12) . . ?
C27 C26 C28 113.4(13) . . ?
C29 C26 C4 110.5(11) . . ?
C29 C26 C27 108.2(13) . . ?
C29 C26 C28 102.4(14) . . ?
C2 C30 C32 107.5(12) . . ?
C2 C30 C33 112.1(12) . . ?
C31 C30 C2 110.4(12) . . ?
C31 C30 C32 111.5(13) . . ?
C31 C30 C33 109.7(14) . . ?
C33 C30 C32 105.5(13) . . ?
O3 C34 C35 119.1(10) . . ?
O3 C34 C39 122.7(9) . . ?
C35 C34 C39 118.2(10) . . ?
C34 C35 C55 119.2(9) . . ?
C36 C35 C34 119.6(11) . . ?
C36 C35 C55 121.1(10) . . ?
C37 C36 C35 121.7(11) . . ?
C38 C37 C36 118.4(10) . . ?
C37 C38 C39 122.3(11) . . ?
C34 C39 C40 124.4(10) . . ?
C38 C39 C34 119.6(10) . . ?
C38 C39 C40 116.0(10) . . ?
N2 C40 C39 124.8(10) . . ?
N2 C41 C42 113.6(9) . . ?
N2 C41 C46 105.7(9) . . ?
C46 C41 C42 112.0(10) . . ?
C43 C42 C41 103.3(11) . . ?
C44 C43 C42 114.4(15) . . ?
C43 C44 C45 110.0(13) . . ?
C46 C45 C44 109.5(12) . . ?
N3 C46 C41 106.5(9) . . ?
N3 C46 C45 114.4(9) . . ?
C41 C46 C45 107.7(10) . . ?
N3 C47 C48 124.1(10) . . ?
C49 C48 C47 113.3(11) . . ?
C53 C48 C47 126.1(10) . . ?
C53 C48 C49 120.5(12) . . ?
C50 C49 C48 119.3(13) . . ?
C49 C50 C51 118.7(11) . . ?
C52 C51 C50 122.5(13) . . ?
C51 C52 C53 118.3(12) . . ?
C51 C52 C54 119.5(11) . . ?
C53 C52 C54 122.0(10) . . ?
O5 C53 C48 120.0(10) . . ?
O5 C53 C52 119.8(10) . . ?
C48 C53 C52 120.2(10) . . ?
C3S C2S C1S 120.3(13) . . ?
C3S C2S C7S 120.0 . . ?
C7S C2S C1S 119.7(13) . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C7S C6S C5S 120.0 . . ?
C6S C7S C2S 120.0 . . ?

_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 0.006 0.310 0.331 440.9 0.0 ?
2 -0.006 0.810 0.669 440.9 13.7 ?
3 0.315 0.102 0.633 11.9 0.0 ?
4 0.685 0.602 0.367 11.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.901(6)
2 0.099(6)

####################################################################### 
# 
# 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_mjl18285_0m
_database_code_depnum_ccdc_archive 'CCDC 1870217'
loop_
_audit_author_name
_audit_author_address
'Yaofeng Chen'
;SIOC
China
;
_audit_update_record             
;
2018-09-27 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H89 La N4 O5 Si2 Zn, C7 H8'
_chemical_formula_sum            'C66 H97 La N4 O5 Si2 Zn'
_chemical_formula_weight         1286.93
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.4908 7.2214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8021 0.5456 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3888(2)
_cell_length_b                   26.3263(5)
_cell_length_c                   15.2186(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.8760(10)
_cell_angle_gamma                90
_cell_volume                     3938.42(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.95
_cell_measurement_theta_min      3.961
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1259 before and 0.0897 after correction. The Ratio of minimum to maximum transmission is 0.6653. 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    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38434
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.930
_diffrn_reflns_theta_min         3.960
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                12348
_reflns_number_total             12711
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.110
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.299(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         12711
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0885P)²+11.7962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1518
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.701(7)
 0.299(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2), C9(H9), C14(H14)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C29(H29A,
 H29B), C38(H38A,H38B), C53(H53A,H53B), C54(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C15(H15), C17(H17), C18(H18), C19(H19),
 C25(H25), C27(H27), C40(H40), C42(H42), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C)
;
_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
La1 La 0.31876(4) 0.47894(2) 0.58713(3) 0.02465(13) Uani 1 1 d . . . . .
Zn1 Zn 0.25556(12) 0.59435(5) 0.68396(8) 0.0279(3) Uani 1 1 d . . . . .
Si1 Si 0.2434(3) 0.62494(12) 0.87874(19) 0.0416(6) Uani 1 1 d . . . . .
H1 H 0.266046 0.657536 0.853368 0.050 Uiso 1 1 calc R . . . .
Si2 Si 0.1212(3) 0.52574(11) 0.78888(17) 0.0362(6) Uani 1 1 d . . . . .
H2 H 0.163488 0.502315 0.754319 0.043 Uiso 1 1 calc R . . . .
O1 O 0.1504(6) 0.5458(2) 0.5727(4) 0.0286(12) Uani 1 1 d . . . . .
O2 O 0.4107(6) 0.5366(2) 0.7146(4) 0.0286(12) Uani 1 1 d . . . . .
O3 O 0.3303(6) 0.4010(2) 0.6500(4) 0.0287(12) Uani 1 1 d . . . . .
O4 O 0.2630(6) 0.4581(3) 0.4335(4) 0.0313(13) Uani 1 1 d . . . . .
O5 O 0.4784(7) 0.5385(3) 0.5339(5) 0.0407(16) Uani 1 1 d . . . . .
N1 N 0.1562(8) 0.6524(3) 0.5913(5) 0.0363(17) Uani 1 1 d . . . . .
N2 N 0.4192(9) 0.6438(3) 0.6908(6) 0.0418(19) Uani 1 1 d . . . . .
N3 N 0.5391(7) 0.4321(3) 0.5670(5) 0.0277(15) Uani 1 1 d . . . . .
N4 N 0.1924(8) 0.5829(3) 0.7900(5) 0.0348(17) Uani 1 1 d . . . . .
C1 C 0.0272(8) 0.5539(3) 0.5089(6) 0.0257(16) Uani 1 1 d . . . . .
C2 C -0.0586(9) 0.5114(4) 0.4711(6) 0.0299(19) Uani 1 1 d . . . . .
C3 C -0.1802(10) 0.5212(4) 0.4009(6) 0.036(2) Uani 1 1 d . . . . .
H3 H -0.237547 0.493382 0.373808 0.044 Uiso 1 1 calc R . . . .
C4 C -0.2214(10) 0.5693(4) 0.3688(7) 0.040(2) Uani 1 1 d . . . . .
H4 H -0.304489 0.574174 0.319694 0.048 Uiso 1 1 calc R . . . .
C5 C -0.1429(9) 0.6099(4) 0.4077(7) 0.039(2) Uani 1 1 d . . . . .
H5 H -0.171152 0.643193 0.385810 0.047 Uiso 1 1 calc R . . . .
C6 C -0.0189(9) 0.6027(4) 0.4809(6) 0.0334(19) Uani 1 1 d . . . . .
C7 C 0.0528(9) 0.6491(4) 0.5193(7) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.018914 0.679864 0.487437 0.042 Uiso 1 1 calc R . . . .
C8 C -0.0123(10) 0.4602(4) 0.5045(7) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.058884 0.449471 0.479132 0.056 Uiso 1 1 calc GR . . . .
H8B H -0.089105 0.436521 0.484113 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.024128 0.460336 0.572454 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.2250(10) 0.7004(4) 0.6272(7) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.216218 0.706568 0.689833 0.044 Uiso 1 1 calc R . . . .
C10 C 0.1698(11) 0.7473(4) 0.5668(8) 0.042(2) Uani 1 1 d . . . . .
H10A H 0.072812 0.752599 0.560437 0.051 Uiso 1 1 calc R . . . .
H10B H 0.176859 0.742409 0.504003 0.051 Uiso 1 1 calc R . . . .
C11 C 0.2542(13) 0.7938(5) 0.6138(9) 0.059(3) Uani 1 1 d . . . . .
H11A H 0.220408 0.824609 0.576111 0.070 Uiso 1 1 calc R . . . .
H11B H 0.245434 0.799033 0.675984 0.070 Uiso 1 1 calc R . . . .
C12 C 0.4042(14) 0.7847(6) 0.6229(11) 0.068(4) Uani 1 1 d . . . . .
H12A H 0.412347 0.779723 0.560399 0.082 Uiso 1 1 calc R . . . .
H12B H 0.458617 0.814857 0.651216 0.082 Uiso 1 1 calc R . . . .
C13 C 0.4600(13) 0.7382(5) 0.6825(9) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.556351 0.732844 0.687253 0.070 Uiso 1 1 calc R . . . .
H13B H 0.455558 0.743463 0.745841 0.070 Uiso 1 1 calc R . . . .
C14 C 0.3782(11) 0.6926(4) 0.6397(7) 0.040(2) Uani 1 1 d . . . . .
H14 H 0.386402 0.688165 0.576529 0.049 Uiso 1 1 calc R . . . .
C15 C 0.5427(10) 0.6359(5) 0.7383(7) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.605637 0.662082 0.738170 0.051 Uiso 1 1 calc R . . . .
C16 C 0.5969(9) 0.5912(4) 0.7925(7) 0.037(2) Uani 1 1 d . . . . .
C17 C 0.7265(10) 0.5977(4) 0.8611(7) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.776410 0.628311 0.864897 0.051 Uiso 1 1 calc R . . . .
C18 C 0.7781(11) 0.5577(5) 0.9227(8) 0.048(3) Uani 1 1 d . . . . .
H18 H 0.865279 0.560756 0.968313 0.057 Uiso 1 1 calc R . . . .
C19 C 0.7054(11) 0.5151(5) 0.9179(7) 0.042(2) Uani 1 1 d . . . . .
H19 H 0.740545 0.489437 0.963168 0.050 Uiso 1 1 calc R . . . .
C20 C 0.5821(9) 0.5070(4) 0.8502(6) 0.0296(18) Uani 1 1 d . . . . .
C21 C 0.5262(9) 0.5455(4) 0.7836(6) 0.0317(18) Uani 1 1 d . . . . .
C22 C 0.5008(11) 0.4603(4) 0.8518(7) 0.041(2) Uani 1 1 d . . . . .
H22A H 0.428355 0.468608 0.877571 0.062 Uiso 1 1 calc GR . . . .
H22B H 0.560299 0.434280 0.890344 0.062 Uiso 1 1 calc GR . . . .
H22C H 0.460495 0.447354 0.788362 0.062 Uiso 1 1 calc GR . . . .
C23 C 0.3928(8) 0.3562(3) 0.6672(6) 0.0261(16) Uani 1 1 d . . . . .
C24 C 0.3338(9) 0.3129(4) 0.6894(6) 0.0337(19) Uani 1 1 d . . . . .
C25 C 0.4088(10) 0.2672(4) 0.7036(7) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.366561 0.237384 0.716473 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5421(10) 0.2628(4) 0.7000(6) 0.037(2) Uani 1 1 d . . . . .
C27 C 0.5969(10) 0.3078(4) 0.6790(6) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.686456 0.306653 0.675396 0.043 Uiso 1 1 calc R . . . .
C28 C 0.5288(9) 0.3544(3) 0.6630(6) 0.0287(17) Uani 1 1 d . . . . .
C29 C 0.6039(9) 0.4001(3) 0.6522(6) 0.0283(17) Uani 1 1 d . . . . .
H29A H 0.694929 0.389430 0.651533 0.034 Uiso 1 1 calc R . . . .
H29B H 0.617633 0.421779 0.707672 0.034 Uiso 1 1 calc R . . . .
C30 C 0.6217(13) 0.2133(5) 0.7183(8) 0.052(3) Uani 1 1 d . . . . .
C31 C 0.5416(15) 0.1681(6) 0.7313(11) 0.070(4) Uani 1 1 d . . . . .
H31A H 0.479220 0.157246 0.670932 0.104 Uiso 1 1 calc GR . . . .
H31B H 0.489313 0.177235 0.772255 0.104 Uiso 1 1 calc GR . . . .
H31C H 0.603975 0.140198 0.759267 0.104 Uiso 1 1 calc GR . . . .
C32 C 0.7470(19) 0.2205(8) 0.8088(12) 0.088(5) Uani 1 1 d . . . . .
H32A H 0.829152 0.207347 0.798388 0.132 Uiso 1 1 calc GR . . . .
H32B H 0.731134 0.201914 0.860174 0.132 Uiso 1 1 calc GR . . . .
H32C H 0.758933 0.256675 0.824344 0.132 Uiso 1 1 calc GR . . . .
C33 C 0.6786(15) 0.2011(5) 0.6414(10) 0.062(3) Uani 1 1 d . . . . .
H33A H 0.604857 0.189742 0.586417 0.094 Uiso 1 1 calc GR . . . .
H33B H 0.746658 0.174052 0.661687 0.094 Uiso 1 1 calc GR . . . .
H33C H 0.721196 0.231508 0.625922 0.094 Uiso 1 1 calc GR . . . .
C34 C 0.1886(11) 0.3129(4) 0.6939(8) 0.046(2) Uani 1 1 d . . . . .
C35 C 0.1890(14) 0.3509(5) 0.7727(11) 0.062(3) Uani 1 1 d . . . . .
H35A H 0.258978 0.340764 0.830525 0.093 Uiso 1 1 calc GR . . . .
H35B H 0.099701 0.350503 0.781586 0.093 Uiso 1 1 calc GR . . . .
H35C H 0.208504 0.385158 0.755367 0.093 Uiso 1 1 calc GR . . . .
C36 C 0.0876(12) 0.3307(6) 0.6021(10) 0.061(3) Uani 1 1 d . . . . .
H36A H -0.000243 0.337810 0.610489 0.092 Uiso 1 1 calc GR . . . .
H36B H 0.076106 0.304004 0.555199 0.092 Uiso 1 1 calc GR . . . .
H36C H 0.122019 0.361569 0.581527 0.092 Uiso 1 1 calc GR . . . .
C37 C 0.1411(14) 0.2600(5) 0.7151(11) 0.064(3) Uani 1 1 d . . . . .
H37A H 0.155465 0.235067 0.671429 0.096 Uiso 1 1 calc GR . . . .
H37B H 0.044176 0.261404 0.708615 0.096 Uiso 1 1 calc GR . . . .
H37C H 0.193468 0.250119 0.778703 0.096 Uiso 1 1 calc GR . . . .
C38 C 0.5055(9) 0.4008(4) 0.4848(6) 0.0312(18) Uani 1 1 d . . . . .
H38A H 0.438360 0.375095 0.489430 0.037 Uiso 1 1 calc R . . . .
H38B H 0.588760 0.382191 0.485620 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4492(9) 0.4265(3) 0.3918(6) 0.0286(17) Uani 1 1 d . . . . .
C40 C 0.5174(9) 0.4211(3) 0.3282(6) 0.0271(17) Uani 1 1 d . . . . .
H40 H 0.601438 0.403334 0.345960 0.032 Uiso 1 1 calc R . . . .
C41 C 0.4670(10) 0.4409(4) 0.2389(7) 0.035(2) Uani 1 1 d . . . . .
C42 C 0.3393(10) 0.4667(4) 0.2171(7) 0.039(2) Uani 1 1 d . . . . .
H42 H 0.301423 0.479887 0.155996 0.047 Uiso 1 1 calc R . . . .
C43 C 0.2676(8) 0.4740(4) 0.2768(6) 0.0330(18) Uani 1 1 d . . . . .
C44 C 0.3233(9) 0.4524(3) 0.3683(6) 0.0287(17) Uani 1 1 d . . . . .
C45 C 0.1290(11) 0.4995(5) 0.2469(7) 0.049(3) Uani 1 1 d . . . . .
C46 C 0.1319(12) 0.5476(5) 0.3057(8) 0.052(3) Uani 1 1 d . . . . .
H46A H 0.170457 0.539150 0.371781 0.077 Uiso 1 1 calc GR . . . .
H46B H 0.039047 0.560446 0.292800 0.077 Uiso 1 1 calc GR . . . .
H46C H 0.187937 0.573693 0.289852 0.077 Uiso 1 1 calc GR . . . .
C47 C 0.0201(10) 0.4627(5) 0.2539(8) 0.057(4) Uani 1 1 d . . . . .
H47A H -0.067660 0.480284 0.237456 0.085 Uiso 1 1 calc GR . . . .
H47B H 0.044063 0.449793 0.317519 0.085 Uiso 1 1 calc GR . . . .
H47C H 0.013665 0.434295 0.211039 0.085 Uiso 1 1 calc GR . . . .
C48 C 0.0870(12) 0.5178(5) 0.1449(8) 0.053(3) Uani 1 1 d . . . . .
H48A H 0.151400 0.543628 0.138625 0.079 Uiso 1 1 calc GR . . . .
H48B H -0.004638 0.532448 0.127084 0.079 Uiso 1 1 calc GR . . . .
H48C H 0.087480 0.488948 0.104362 0.079 Uiso 1 1 calc GR . . . .
C49 C 0.5369(12) 0.4332(4) 0.1658(8) 0.045(2) Uani 1 1 d . . . . .
C50 C 0.5688(12) 0.4855(6) 0.1321(7) 0.054(3) Uani 1 1 d . . . . .
H50A H 0.487831 0.507101 0.117380 0.081 Uiso 1 1 calc GR . . . .
H50B H 0.595481 0.481074 0.076380 0.081 Uiso 1 1 calc GR . . . .
H50C H 0.643468 0.501504 0.181042 0.081 Uiso 1 1 calc GR . . . .
C51 C 0.6672(13) 0.4034(5) 0.2030(8) 0.055(3) Uani 1 1 d . . . . .
H51A H 0.729220 0.421111 0.256685 0.082 Uiso 1 1 calc GR . . . .
H51B H 0.709898 0.400100 0.154534 0.082 Uiso 1 1 calc GR . . . .
H51C H 0.647107 0.369503 0.221978 0.082 Uiso 1 1 calc GR . . . .
C52 C 0.4384(13) 0.4049(5) 0.0819(8) 0.055(3) Uani 1 1 d . . . . .
H52A H 0.411662 0.372531 0.102716 0.083 Uiso 1 1 calc GR . . . .
H52B H 0.483733 0.398451 0.035685 0.083 Uiso 1 1 calc GR . . . .
H52C H 0.357333 0.425799 0.054178 0.083 Uiso 1 1 calc GR . . . .
C53 C 0.6426(9) 0.4724(4) 0.5702(6) 0.037(2) Uani 1 1 d . . . . .
H53A H 0.682608 0.483882 0.635330 0.045 Uiso 1 1 calc R . . . .
H53B H 0.716725 0.456767 0.551776 0.045 Uiso 1 1 calc R . . . .
C54 C 0.5929(10) 0.5184(4) 0.5105(7) 0.039(2) Uani 1 1 d . . . . .
H54A H 0.666067 0.544151 0.522564 0.047 Uiso 1 1 calc R . . . .
H54B H 0.564634 0.508963 0.443974 0.047 Uiso 1 1 calc R . . . .
C55 C 0.4369(12) 0.5863(5) 0.4929(9) 0.051(3) Uani 1 1 d . . . . .
H55A H 0.404687 0.582862 0.425144 0.077 Uiso 1 1 calc GR . . . .
H55B H 0.514013 0.609904 0.511602 0.077 Uiso 1 1 calc GR . . . .
H55C H 0.363165 0.599495 0.513497 0.077 Uiso 1 1 calc GR . . . .
C56 C 0.396(2) 0.6050(8) 0.9775(14) 0.106(7) Uani 1 1 d . . . . .
H56A H 0.388610 0.568967 0.991107 0.159 Uiso 1 1 calc GR . . . .
H56B H 0.402212 0.625322 1.032544 0.159 Uiso 1 1 calc GR . . . .
H56C H 0.478673 0.610271 0.960319 0.159 Uiso 1 1 calc GR . . . .
C57 C 0.1128(16) 0.6388(7) 0.9335(12) 0.077(4) Uani 1 1 d . . . . .
H57A H 0.036729 0.656914 0.889295 0.115 Uiso 1 1 calc GR . . . .
H57B H 0.152340 0.659924 0.988680 0.115 Uiso 1 1 calc GR . . . .
H57C H 0.079777 0.606880 0.951653 0.115 Uiso 1 1 calc GR . . . .
C58 C 0.1491(14) 0.4968(5) 0.9059(8) 0.059(3) Uani 1 1 d . . . . .
H58A H 0.245268 0.499929 0.943216 0.088 Uiso 1 1 calc GR . . . .
H58B H 0.123537 0.460878 0.898675 0.088 Uiso 1 1 calc GR . . . .
H58C H 0.093104 0.514601 0.937059 0.088 Uiso 1 1 calc GR . . . .
C59 C -0.0679(12) 0.5250(5) 0.7262(8) 0.055(3) Uani 1 1 d . . . . .
H59A H -0.115479 0.539562 0.766334 0.082 Uiso 1 1 calc GR . . . .
H59B H -0.098240 0.489936 0.710442 0.082 Uiso 1 1 calc GR . . . .
H59C H -0.088199 0.545147 0.669140 0.082 Uiso 1 1 calc GR . . . .
C60 C -0.146(2) 0.8312(6) 0.6530(14) 0.087(5) Uani 1 1 d . . . . .
H60A H -0.047278 0.836812 0.673710 0.131 Uiso 1 1 calc GR . . . .
H60B H -0.183512 0.844832 0.699497 0.131 Uiso 1 1 calc GR . . . .
H60C H -0.187796 0.848577 0.593631 0.131 Uiso 1 1 calc GR . . . .
C61 C -0.1759(17) 0.7732(7) 0.6407(12) 0.082(5) Uani 1 1 d . . . . .
C62 C -0.1062(15) 0.7381(6) 0.7039(9) 0.067(4) Uani 1 1 d . . . . .
H62 H -0.044922 0.748765 0.762036 0.081 Uiso 1 1 calc R . . . .
C63 C -0.1258(19) 0.6843(7) 0.6821(13) 0.086(5) Uani 1 1 d . . . . .
H63 H -0.075821 0.659241 0.724443 0.103 Uiso 1 1 calc R . . . .
C64 C -0.2164(16) 0.6711(7) 0.6006(11) 0.072(4) Uani 1 1 d . . . . .
H64 H -0.234604 0.636353 0.584406 0.087 Uiso 1 1 calc R . . . .
C65 C -0.2816(14) 0.7085(7) 0.5417(11) 0.070(4) Uani 1 1 d . . . . .
H65 H -0.344584 0.698250 0.483940 0.083 Uiso 1 1 calc R . . . .
C66 C -0.2657(15) 0.7576(7) 0.5572(9) 0.067(4) Uani 1 1 d . . . . .
H66 H -0.314695 0.781542 0.511961 0.081 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.440(6) . ?
La1 O2 2.404(6) . ?
La1 O3 2.252(6) . ?
La1 O4 2.286(6) . ?
La1 O5 2.595(7) . ?
La1 N3 2.703(7) . ?
Zn1 O1 2.121(6) . ?
Zn1 O2 2.155(6) . ?
Zn1 N1 2.109(8) . ?
Zn1 N2 2.116(9) . ?
Zn1 N4 1.952(8) . ?
Si1 H1 1.0000 . ?
Si1 N4 1.694(8) . ?
Si1 C56 1.875(19) . ?
Si1 C57 1.844(16) . ?
Si2 H2 1.0000 . ?
Si2 N4 1.675(9) . ?
Si2 C58 1.871(12) . ?
Si2 C59 1.886(13) . ?
O1 C1 1.350(10) . ?
O2 C21 1.335(10) . ?
O3 C23 1.331(10) . ?
O4 C44 1.342(10) . ?
O5 C54 1.448(12) . ?
O5 C55 1.410(14) . ?
N1 C7 1.265(12) . ?
N1 C9 1.469(13) . ?
N2 C14 1.492(14) . ?
N2 C15 1.269(13) . ?
N3 C29 1.510(11) . ?
N3 C38 1.445(12) . ?
N3 C53 1.501(12) . ?
C1 C2 1.431(12) . ?
C1 C6 1.387(13) . ?
C2 C3 1.390(13) . ?
C2 C8 1.466(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(13) . ?
C6 C7 1.453(14) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.535(13) . ?
C9 C14 1.554(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.540(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.54(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.491(16) . ?
C14 H14 1.0000 . ?
C15 H15 0.9500 . ?
C15 C16 1.445(15) . ?
C16 C17 1.423(13) . ?
C16 C21 1.392(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.341(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(13) . ?
C20 C21 1.419(13) . ?
C20 C22 1.496(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.387(13) . ?
C23 C28 1.435(12) . ?
C24 C25 1.411(14) . ?
C24 C34 1.531(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(14) . ?
C26 C27 1.395(14) . ?
C26 C30 1.521(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(13) . ?
C28 C29 1.472(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.501(19) . ?
C30 C32 1.57(2) . ?
C30 C33 1.507(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.560(19) . ?
C34 C36 1.524(18) . ?
C34 C37 1.545(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.506(12) . ?
C39 C40 1.378(12) . ?
C39 C44 1.415(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(13) . ?
C41 C42 1.431(14) . ?
C41 C49 1.525(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.362(13) . ?
C43 C44 1.441(12) . ?
C43 C45 1.519(13) . ?
C45 C46 1.544(17) . ?
C45 C47 1.519(18) . ?
C45 C48 1.547(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.543(17) . ?
C49 C51 1.507(17) . ?
C49 C52 1.545(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.501(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.56(2) . ?
C61 C62 1.36(2) . ?
C61 C66 1.37(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.46(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.34(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.36(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.32(2) . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 O5 92.7(2) . . ?
O1 La1 N3 158.0(2) . . ?
O2 La1 O1 72.76(19) . . ?
O2 La1 O5 75.1(2) . . ?
O2 La1 N3 104.4(2) . . ?
O3 La1 O1 129.3(2) . . ?
O3 La1 O2 106.3(2) . . ?
O3 La1 O4 100.2(2) . . ?
O3 La1 O5 137.0(2) . . ?
O3 La1 N3 72.6(2) . . ?
O4 La1 O1 98.3(2) . . ?
O4 La1 O2 151.6(2) . . ?
O4 La1 O5 78.5(2) . . ?
O4 La1 N3 73.6(2) . . ?
O5 La1 N3 65.8(2) . . ?
O1 Zn1 La1 42.71(16) . . ?
O1 Zn1 O2 84.5(2) . . ?
O2 Zn1 La1 41.90(16) . . ?
N1 Zn1 La1 117.5(2) . . ?
N1 Zn1 O1 83.6(3) . . ?
N1 Zn1 O2 145.7(3) . . ?
N1 Zn1 N2 78.4(3) . . ?
N2 Zn1 La1 107.1(3) . . ?
N2 Zn1 O1 127.4(3) . . ?
N2 Zn1 O2 83.7(3) . . ?
N4 Zn1 La1 111.7(3) . . ?
N4 Zn1 O1 110.1(3) . . ?
N4 Zn1 O2 98.0(3) . . ?
N4 Zn1 N1 116.2(3) . . ?
N4 Zn1 N2 122.3(3) . . ?
N4 Si1 H1 107.7 . . ?
N4 Si1 C56 114.9(7) . . ?
N4 Si1 C57 113.8(6) . . ?
C56 Si1 H1 107.7 . . ?
C57 Si1 H1 107.7 . . ?
C57 Si1 C56 104.5(10) . . ?
N4 Si2 H2 106.9 . . ?
N4 Si2 C58 115.1(5) . . ?
N4 Si2 C59 113.5(5) . . ?
C58 Si2 H2 106.9 . . ?
C58 Si2 C59 107.0(6) . . ?
C59 Si2 H2 106.9 . . ?
Zn1 O1 La1 101.2(2) . . ?
C1 O1 La1 131.6(5) . . ?
C1 O1 Zn1 127.0(5) . . ?
Zn1 O2 La1 101.3(2) . . ?
C21 O2 La1 140.1(6) . . ?
C21 O2 Zn1 117.7(6) . . ?
C23 O3 La1 147.8(5) . . ?
C44 O4 La1 139.4(6) . . ?
C54 O5 La1 121.0(6) . . ?
C55 O5 La1 122.9(6) . . ?
C55 O5 C54 112.1(8) . . ?
C7 N1 Zn1 128.7(7) . . ?
C7 N1 C9 123.7(8) . . ?
C9 N1 Zn1 107.5(6) . . ?
C14 N2 Zn1 114.5(6) . . ?
C15 N2 Zn1 125.2(8) . . ?
C15 N2 C14 120.2(9) . . ?
C29 N3 La1 108.4(5) . . ?
C38 N3 La1 112.5(5) . . ?
C38 N3 C29 109.9(7) . . ?
C38 N3 C53 113.6(7) . . ?
C53 N3 La1 107.4(5) . . ?
C53 N3 C29 104.5(7) . . ?
Si1 N4 Zn1 117.2(5) . . ?
Si2 N4 Zn1 113.4(4) . . ?
Si2 N4 Si1 128.2(5) . . ?
O1 C1 C2 119.2(7) . . ?
O1 C1 C6 121.3(8) . . ?
C6 C1 C2 119.5(8) . . ?
C1 C2 C8 119.3(7) . . ?
C3 C2 C1 117.2(9) . . ?
C3 C2 C8 123.5(9) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(9) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(9) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.1(9) . . ?
C1 C6 C7 125.1(8) . . ?
C5 C6 C7 114.8(9) . . ?
N1 C7 C6 125.9(9) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 108.0 . . ?
N1 C9 C10 115.3(8) . . ?
N1 C9 C14 106.7(8) . . ?
C10 C9 H9 108.0 . . ?
C10 C9 C14 110.5(8) . . ?
C14 C9 H9 108.0 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C9 C10 C11 108.3(9) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 C10 109.0(11) . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.0(11) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 109.4(10) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N2 C14 C9 106.7(8) . . ?
N2 C14 H14 107.5 . . ?
C9 C14 H14 107.5 . . ?
C13 C14 N2 116.1(9) . . ?
C13 C14 C9 111.3(10) . . ?
C13 C14 H14 107.5 . . ?
N2 C15 H15 116.8 . . ?
N2 C15 C16 126.4(10) . . ?
C16 C15 H15 116.8 . . ?
C17 C16 C15 115.0(9) . . ?
C21 C16 C15 123.6(8) . . ?
C21 C16 C17 121.3(9) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 117.9(10) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(10) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.8(10) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C21 119.4(9) . . ?
C19 C20 C22 120.6(9) . . ?
C21 C20 C22 119.7(8) . . ?
O2 C21 C16 122.7(8) . . ?
O2 C21 C20 119.5(8) . . ?
C16 C21 C20 117.8(8) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 123.3(8) . . ?
O3 C23 C28 116.5(7) . . ?
C24 C23 C28 120.2(8) . . ?
C23 C24 C25 118.1(9) . . ?
C23 C24 C34 122.0(9) . . ?
C25 C24 C34 119.8(9) . . ?
C24 C25 H25 117.8 . . ?
C26 C25 C24 124.4(9) . . ?
C26 C25 H25 117.8 . . ?
C25 C26 C30 123.1(10) . . ?
C27 C26 C25 114.7(9) . . ?
C27 C26 C30 122.1(9) . . ?
C26 C27 H27 117.8 . . ?
C26 C27 C28 124.3(9) . . ?
C28 C27 H27 117.8 . . ?
C23 C28 C29 122.9(8) . . ?
C27 C28 C23 118.1(8) . . ?
C27 C28 C29 118.7(8) . . ?
N3 C29 H29A 108.2 . . ?
N3 C29 H29B 108.2 . . ?
C28 C29 N3 116.6(7) . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C26 C30 C32 107.7(11) . . ?
C31 C30 C26 114.3(11) . . ?
C31 C30 C32 108.5(12) . . ?
C31 C30 C33 107.9(11) . . ?
C33 C30 C26 111.5(10) . . ?
C33 C30 C32 106.6(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C34 C35 106.1(9) . . ?
C24 C34 C37 113.3(10) . . ?
C36 C34 C24 110.8(9) . . ?
C36 C34 C35 109.7(11) . . ?
C36 C34 C37 107.2(10) . . ?
C37 C34 C35 109.8(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 H38A 107.8 . . ?
N3 C38 H38B 107.8 . . ?
N3 C38 C39 118.0(7) . . ?
H38A C38 H38B 107.2 . . ?
C39 C38 H38A 107.8 . . ?
C39 C38 H38B 107.8 . . ?
C40 C39 C38 118.9(8) . . ?
C40 C39 C44 121.0(8) . . ?
C44 C39 C38 120.0(8) . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.1(8) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C42 115.6(8) . . ?
C40 C41 C49 123.0(9) . . ?
C42 C41 C49 121.3(9) . . ?
C41 C42 H42 117.3 . . ?
C43 C42 C41 125.4(9) . . ?
C43 C42 H42 117.3 . . ?
C42 C43 C44 117.0(8) . . ?
C42 C43 C45 122.2(8) . . ?
C44 C43 C45 120.6(8) . . ?
O4 C44 C39 118.8(8) . . ?
O4 C44 C43 122.1(8) . . ?
C39 C44 C43 118.9(8) . . ?
C43 C45 C46 110.5(9) . . ?
C43 C45 C47 110.6(10) . . ?
C43 C45 C48 111.7(8) . . ?
C46 C45 C48 105.8(10) . . ?
C47 C45 C46 111.0(9) . . ?
C47 C45 C48 107.0(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 C50 109.1(9) . . ?
C41 C49 C52 108.8(9) . . ?
C50 C49 C52 108.1(9) . . ?
C51 C49 C41 112.2(9) . . ?
C51 C49 C50 109.0(10) . . ?
C51 C49 C52 109.5(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 H53A 108.1 . . ?
N3 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
C54 C53 N3 116.6(7) . . ?
C54 C53 H53A 108.1 . . ?
C54 C53 H53B 108.1 . . ?
O5 C54 C53 107.1(7) . . ?
O5 C54 H54A 110.3 . . ?
O5 C54 H54B 110.3 . . ?
C53 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.5 . . ?
O5 C55 H55A 109.5 . . ?
O5 C55 H55B 109.5 . . ?
O5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C62 C61 C60 122.7(15) . . ?
C62 C61 C66 119.8(16) . . ?
C66 C61 C60 117.0(15) . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.8(14) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 121.0 . . ?
C64 C63 C62 117.9(18) . . ?
C64 C63 H63 121.0 . . ?
C63 C64 H64 120.8 . . ?
C63 C64 C65 118.4(18) . . ?
C65 C64 H64 120.8 . . ?
C64 C65 H65 116.9 . . ?
C66 C65 C64 126.1(15) . . ?
C66 C65 H65 117.0 . . ?
C61 C66 H66 121.1 . . ?
C65 C66 C61 117.9(15) . . ?
C65 C66 H66 121.1 . . ?

_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 -0.848 0.271 0.954 565.2 94.5 ?
2 -0.325 0.771 0.046 565.2 96.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.701(7)
2 0.299(7)

####################################################################### 
# 
# 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_mjl18157_0m
_database_code_depnum_ccdc_archive 'CCDC 1870218'
loop_
_audit_author_name
_audit_author_address
'Yaofeng Chen'
;SIOC
China
;
_audit_update_record             
;
2018-09-27 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H89 N4 O5 Si2 Sm Zn, C7 H8'
_chemical_formula_sum            'C66 H97 N4 O5 Si2 Sm Zn'
_chemical_formula_weight         1298.37
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -2.2055 10.7073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8021 0.5456 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3825(2)
_cell_length_b                   26.0638(5)
_cell_length_c                   15.2519(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.7512(9)
_cell_angle_gamma                90
_cell_volume                     3908.21(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.036
_cell_measurement_theta_min      5.170
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.400
_exptl_absorpt_coefficient_mu    4.483
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1333 before and 0.0933 after correction. The Ratio of minimum to maximum transmission is 0.6729. 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    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39799
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.011
_diffrn_reflns_theta_min         3.962
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                11980
_reflns_number_total             12221
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.969
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.199(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         12221
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.031
_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)+(0.0496P)²+4.3931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.801(4)
 0.199(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2), C9(H9), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C29(H29A,
 H29B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C15(H15), C17(H17), C18(H18), C19(H19),
 C25(H25), C27(H27), C43(H43), C45(H45), C61(H61), C62(H62), C63(H63), C64(H64),
  C65(H65)
4.d Fitted hexagon refined as free rotating group:
 C60(C61,C62,C63,C64,C65)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C40(H40A,H40B,H40C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C66(H66A,H66B,H66C)
;
_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
Sm1 Sm 0.68197(2) 0.51549(2) 0.41746(2) 0.02274(8) Uani 1 1 d . . . . .
Zn1 Zn 0.74332(8) 0.40164(3) 0.31724(6) 0.02578(18) Uani 1 1 d . . . . .
Si1 Si 0.88173(18) 0.46901(7) 0.21225(12) 0.0346(4) Uani 1 1 d . . . . .
H1 H 0.840050 0.493341 0.246118 0.042 Uiso 1 1 calc R . . . .
Si2 Si 0.7554(2) 0.36871(8) 0.12333(13) 0.0412(4) Uani 1 1 d . . . . .
H2 H 0.735195 0.335756 0.149860 0.049 Uiso 1 1 calc R . . . .
O1 O 0.5916(4) 0.46118(16) 0.2896(3) 0.0272(8) Uani 1 1 d . . . . .
O2 O 0.8458(4) 0.45028(15) 0.4297(3) 0.0249(8) Uani 1 1 d . . . . .
O3 O 0.7419(4) 0.53436(16) 0.5657(3) 0.0283(9) Uani 1 1 d . . . . .
O4 O 0.6780(4) 0.58992(14) 0.3560(3) 0.0263(8) Uani 1 1 d . . . . .
O5 O 0.5360(4) 0.45246(16) 0.4704(3) 0.0339(9) Uani 1 1 d . . . . .
N1 N 0.5800(5) 0.3522(2) 0.3106(3) 0.0293(10) Uani 1 1 d . . . . .
N2 N 0.8403(5) 0.34238(19) 0.4097(3) 0.0307(11) Uani 1 1 d . . . . .
N3 N 0.4655(5) 0.55644(18) 0.4319(3) 0.0238(9) Uani 1 1 d . . . . .
N4 N 0.8077(6) 0.4114(2) 0.2120(4) 0.0341(12) Uani 1 1 d . . . . .
C1 C 0.4769(6) 0.4534(2) 0.2203(4) 0.0293(12) Uani 1 1 d . . . . .
C2 C 0.4258(6) 0.4911(2) 0.1512(4) 0.0294(12) Uani 1 1 d . . . . .
C3 C 0.3005(7) 0.4834(3) 0.0834(4) 0.0421(17) Uani 1 1 d . . . . .
H3 H 0.265768 0.509444 0.038469 0.051 Uiso 1 1 calc R . . . .
C4 C 0.2244(7) 0.4391(3) 0.0787(5) 0.0477(18) Uani 1 1 d . . . . .
H4 H 0.137349 0.435682 0.033262 0.057 Uiso 1 1 calc R . . . .
C5 C 0.2772(7) 0.4002(3) 0.1410(5) 0.0448(16) Uani 1 1 d . . . . .
H5 H 0.228190 0.369079 0.136825 0.054 Uiso 1 1 calc R . . . .
C6 C 0.4044(6) 0.4065(3) 0.2113(4) 0.0330(13) Uani 1 1 d . . . . .
C7 C 0.4555(6) 0.3607(2) 0.2653(5) 0.0348(14) Uani 1 1 d . . . . .
H7 H 0.391197 0.335097 0.267103 0.042 Uiso 1 1 calc R . . . .
C8 C 0.5094(7) 0.5377(3) 0.1492(4) 0.0365(14) Uani 1 1 d . . . . .
H8A H 0.522616 0.557775 0.205750 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.462298 0.558647 0.095105 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.598058 0.527021 0.145561 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.6190(7) 0.3025(2) 0.3613(5) 0.0357(14) Uani 1 1 d . . . . .
H9 H 0.609541 0.306946 0.424088 0.043 Uiso 1 1 calc R . . . .
C10 C 0.5368(8) 0.2562(3) 0.3176(6) 0.0523(19) Uani 1 1 d . . . . .
H10A H 0.541265 0.251602 0.254218 0.063 Uiso 1 1 calc R . . . .
H10B H 0.440467 0.261712 0.312864 0.063 Uiso 1 1 calc R . . . .
C11 C 0.5893(9) 0.2084(3) 0.3738(7) 0.060(2) Uani 1 1 d . . . . .
H11A H 0.535243 0.178410 0.342570 0.072 Uiso 1 1 calc R . . . .
H11B H 0.578221 0.211891 0.435618 0.072 Uiso 1 1 calc R . . . .
C12 C 0.7403(9) 0.1994(3) 0.3851(7) 0.060(2) Uani 1 1 d . . . . .
H12A H 0.773084 0.168518 0.423501 0.073 Uiso 1 1 calc R . . . .
H12B H 0.750521 0.193397 0.323574 0.073 Uiso 1 1 calc R . . . .
C13 C 0.8257(7) 0.2457(2) 0.4307(5) 0.0414(15) Uani 1 1 d . . . . .
H13A H 0.822663 0.249883 0.494570 0.050 Uiso 1 1 calc R . . . .
H13B H 0.921560 0.240286 0.434182 0.050 Uiso 1 1 calc R . . . .
C14 C 0.7707(7) 0.2936(2) 0.3748(5) 0.0360(14) Uani 1 1 d . . . . .
H14 H 0.778530 0.288004 0.311847 0.043 Uiso 1 1 calc R . . . .
C15 C 0.9418(6) 0.3443(2) 0.4812(4) 0.0309(13) Uani 1 1 d . . . . .
H15 H 0.973141 0.312936 0.512502 0.037 Uiso 1 1 calc R . . . .
C16 C 1.0165(6) 0.3911(2) 0.5207(4) 0.0298(12) Uani 1 1 d . . . . .
C17 C 1.1407(6) 0.3850(3) 0.5910(4) 0.0342(14) Uani 1 1 d . . . . .
H17 H 1.169166 0.351448 0.613188 0.041 Uiso 1 1 calc R . . . .
C18 C 1.2223(7) 0.4256(3) 0.6289(5) 0.0388(14) Uani 1 1 d . . . . .
H18 H 1.306720 0.420527 0.676458 0.047 Uiso 1 1 calc R . . . .
C19 C 1.1787(6) 0.4748(3) 0.5961(4) 0.0326(13) Uani 1 1 d . . . . .
H19 H 1.235149 0.503374 0.621849 0.039 Uiso 1 1 calc R . . . .
C20 C 1.0565(6) 0.4832(2) 0.5275(4) 0.0293(13) Uani 1 1 d . . . . .
C21 C 0.9693(6) 0.4412(2) 0.4896(4) 0.0255(11) Uani 1 1 d . . . . .
C22 C 1.0136(7) 0.5365(2) 0.4929(5) 0.0318(13) Uani 1 1 d . . . . .
H22A H 0.941498 0.548134 0.516815 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.979479 0.536328 0.425110 0.048 Uiso 1 1 calc GR . . . .
H22C H 1.091695 0.559672 0.514365 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.6816(6) 0.5398(2) 0.6310(4) 0.0247(11) Uani 1 1 d . . . . .
C24 C 0.7401(5) 0.5209(3) 0.7221(4) 0.0314(12) Uani 1 1 d . . . . .
C25 C 0.6678(6) 0.5274(2) 0.7839(4) 0.0332(15) Uani 1 1 d . . . . .
H25 H 0.705906 0.514015 0.844709 0.040 Uiso 1 1 calc R . . . .
C26 C 0.5417(6) 0.5527(2) 0.7619(4) 0.0302(12) Uani 1 1 d . . . . .
C27 C 0.4880(6) 0.5712(2) 0.6726(4) 0.0274(12) Uani 1 1 d . . . . .
H27 H 0.402587 0.588223 0.654948 0.033 Uiso 1 1 calc R . . . .
C28 C 0.5558(6) 0.5655(2) 0.6078(4) 0.0259(11) Uani 1 1 d . . . . .
C29 C 0.4970(6) 0.5904(2) 0.5137(4) 0.0275(12) Uani 1 1 d . . . . .
H29A H 0.412315 0.608391 0.512177 0.033 Uiso 1 1 calc R . . . .
H29B H 0.562065 0.616871 0.507538 0.033 Uiso 1 1 calc R . . . .
C30 C 0.4739(8) 0.5604(3) 0.8364(5) 0.0425(16) Uani 1 1 d . . . . .
C31 C 0.5700(9) 0.5898(3) 0.9172(5) 0.054(2) Uani 1 1 d . . . . .
H31A H 0.650808 0.568877 0.946597 0.082 Uiso 1 1 calc GR . . . .
H31B H 0.523796 0.597548 0.962459 0.082 Uiso 1 1 calc GR . . . .
H31C H 0.597204 0.621842 0.894577 0.082 Uiso 1 1 calc GR . . . .
C32 C 0.3409(9) 0.5898(4) 0.8000(6) 0.056(2) Uani 1 1 d . . . . .
H32A H 0.357768 0.623083 0.775688 0.084 Uiso 1 1 calc GR . . . .
H32B H 0.302965 0.595290 0.850332 0.084 Uiso 1 1 calc GR . . . .
H32C H 0.276291 0.570109 0.750356 0.084 Uiso 1 1 calc GR . . . .
C33 C 0.4431(9) 0.5082(4) 0.8695(6) 0.059(2) Uani 1 1 d . . . . .
H33A H 0.375430 0.490408 0.818583 0.088 Uiso 1 1 calc GR . . . .
H33B H 0.407341 0.512700 0.921146 0.088 Uiso 1 1 calc GR . . . .
H33C H 0.526743 0.487751 0.890108 0.088 Uiso 1 1 calc GR . . . .
C34 C 0.8800(7) 0.4949(3) 0.7539(4) 0.0407(16) Uani 1 1 d . . . . .
C35 C 0.9877(8) 0.5321(3) 0.7432(5) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.954028 0.548959 0.682665 0.079 Uiso 1 1 calc GR . . . .
H35B H 1.071218 0.513169 0.747839 0.079 Uiso 1 1 calc GR . . . .
H35C H 1.007017 0.558038 0.792251 0.079 Uiso 1 1 calc GR . . . .
C36 C 0.9237(9) 0.4791(4) 0.8569(5) 0.063(2) Uani 1 1 d . . . . .
H36A H 0.931052 0.509756 0.895409 0.095 Uiso 1 1 calc GR . . . .
H36B H 1.012116 0.461770 0.873717 0.095 Uiso 1 1 calc GR . . . .
H36C H 0.855803 0.455766 0.866929 0.095 Uiso 1 1 calc GR . . . .
C37 C 0.8793(8) 0.4465(3) 0.6980(5) 0.0512(19) Uani 1 1 d . . . . .
H37A H 0.814853 0.421767 0.708626 0.077 Uiso 1 1 calc GR . . . .
H37B H 0.970630 0.431490 0.717209 0.077 Uiso 1 1 calc GR . . . .
H37C H 0.851851 0.455164 0.631965 0.077 Uiso 1 1 calc GR . . . .
C38 C 0.3648(5) 0.5151(3) 0.4322(4) 0.0332(11) Uani 1 1 d . . . . .
H38A H 0.290945 0.530452 0.451410 0.040 Uiso 1 1 calc R . . . .
H38B H 0.323833 0.502325 0.368062 0.040 Uiso 1 1 calc R . . . .
C39 C 0.4209(6) 0.4709(2) 0.4930(5) 0.0348(14) Uani 1 1 d . . . . .
H39A H 0.448581 0.481579 0.558701 0.042 Uiso 1 1 calc R . . . .
H39B H 0.351476 0.443571 0.483043 0.042 Uiso 1 1 calc R . . . .
C40 C 0.5853(8) 0.4061(3) 0.5177(5) 0.0420(16) Uani 1 1 d . . . . .
H40A H 0.669201 0.396021 0.505970 0.063 Uiso 1 1 calc GR . . . .
H40B H 0.516826 0.379127 0.495621 0.063 Uiso 1 1 calc GR . . . .
H40C H 0.604120 0.411140 0.584369 0.063 Uiso 1 1 calc GR . . . .
C41 C 0.4003(6) 0.5877(2) 0.3455(4) 0.0286(12) Uani 1 1 d . . . . .
H41A H 0.307384 0.597326 0.344082 0.034 Uiso 1 1 calc R . . . .
H41B H 0.391324 0.565774 0.290899 0.034 Uiso 1 1 calc R . . . .
C42 C 0.4755(6) 0.6361(2) 0.3363(4) 0.0279(12) Uani 1 1 d . . . . .
C43 C 0.4023(6) 0.6819(3) 0.3178(4) 0.0329(13) Uani 1 1 d . . . . .
H43 H 0.311555 0.682340 0.319400 0.039 Uiso 1 1 calc R . . . .
C44 C 0.4586(7) 0.7270(2) 0.2971(4) 0.0341(14) Uani 1 1 d . . . . .
C45 C 0.5915(7) 0.7237(2) 0.2940(5) 0.0373(14) Uani 1 1 d . . . . .
H45 H 0.631358 0.753741 0.278542 0.045 Uiso 1 1 calc R . . . .
C46 C 0.6686(7) 0.6792(2) 0.3123(4) 0.0318(13) Uani 1 1 d . . . . .
C47 C 0.6106(6) 0.6348(2) 0.3356(4) 0.0256(11) Uani 1 1 d . . . . .
C48 C 0.8154(7) 0.6784(3) 0.3073(5) 0.0422(16) Uani 1 1 d . . . . .
C49 C 0.8581(10) 0.7309(3) 0.2806(9) 0.072(3) Uani 1 1 d . . . . .
H49A H 0.792270 0.742134 0.221948 0.108 Uiso 1 1 calc GR . . . .
H49B H 0.948434 0.728119 0.273520 0.108 Uiso 1 1 calc GR . . . .
H49C H 0.861053 0.755863 0.329159 0.108 Uiso 1 1 calc GR . . . .
C50 C 0.9147(7) 0.6643(3) 0.4009(6) 0.054(2) Uani 1 1 d . . . . .
H50A H 0.903505 0.687840 0.448017 0.081 Uiso 1 1 calc GR . . . .
H50B H 1.007845 0.666731 0.398844 0.081 Uiso 1 1 calc GR . . . .
H50C H 0.897022 0.629059 0.416567 0.081 Uiso 1 1 calc GR . . . .
C51 C 0.8235(10) 0.6391(4) 0.2335(7) 0.057(2) Uani 1 1 d . . . . .
H51A H 0.790975 0.605663 0.247085 0.086 Uiso 1 1 calc GR . . . .
H51B H 0.917997 0.635941 0.234529 0.086 Uiso 1 1 calc GR . . . .
H51C H 0.766632 0.650709 0.172205 0.086 Uiso 1 1 calc GR . . . .
C52 C 0.3749(8) 0.7766(3) 0.2761(5) 0.0467(18) Uani 1 1 d . . . . .
C53 C 0.2520(11) 0.7686(4) 0.1873(7) 0.080(3) Uani 1 1 d . U . . .
H53A H 0.284639 0.763161 0.134416 0.119 Uiso 1 1 calc GR . . . .
H53B H 0.193325 0.798943 0.176126 0.119 Uiso 1 1 calc GR . . . .
H53C H 0.200110 0.738447 0.195021 0.119 Uiso 1 1 calc GR . . . .
C54 C 0.4589(11) 0.8235(3) 0.2674(8) 0.069(3) Uani 1 1 d . . . . .
H54A H 0.540273 0.825808 0.322086 0.103 Uiso 1 1 calc GR . . . .
H54B H 0.404061 0.854635 0.262725 0.103 Uiso 1 1 calc GR . . . .
H54C H 0.485981 0.820137 0.211762 0.103 Uiso 1 1 calc GR . . . .
C55 C 0.3179(9) 0.7881(3) 0.3550(6) 0.055(2) Uani 1 1 d . . . . .
H55A H 0.270680 0.757757 0.367109 0.082 Uiso 1 1 calc GR . . . .
H55B H 0.253883 0.816882 0.337283 0.082 Uiso 1 1 calc GR . . . .
H55C H 0.392643 0.797165 0.410937 0.082 Uiso 1 1 calc GR . . . .
C56 C 1.0683(7) 0.4692(4) 0.2734(6) 0.055(2) Uani 1 1 d . . . . .
H56A H 1.086646 0.455537 0.336138 0.083 Uiso 1 1 calc GR . . . .
H56B H 1.102839 0.504354 0.276902 0.083 Uiso 1 1 calc GR . . . .
H56C H 1.113628 0.447694 0.239440 0.083 Uiso 1 1 calc GR . . . .
C57 C 0.8542(10) 0.4969(4) 0.0940(5) 0.062(2) Uani 1 1 d . . . . .
H57A H 0.904259 0.476532 0.061614 0.093 Uiso 1 1 calc GR . . . .
H57B H 0.887015 0.532362 0.100072 0.093 Uiso 1 1 calc GR . . . .
H57C H 0.756941 0.496231 0.058679 0.093 Uiso 1 1 calc GR . . . .
C58 C 0.8841(12) 0.3541(6) 0.0645(8) 0.089(4) Uani 1 1 d . . . . .
H58A H 0.881112 0.380883 0.018674 0.134 Uiso 1 1 calc GR . . . .
H58B H 0.863477 0.320814 0.033340 0.134 Uiso 1 1 calc GR . . . .
H58C H 0.975084 0.353110 0.110566 0.134 Uiso 1 1 calc GR . . . .
C59 C 0.6027(13) 0.3870(7) 0.0312(9) 0.130(7) Uani 1 1 d . . . . .
H59A H 0.531735 0.396563 0.057718 0.195 Uiso 1 1 calc GR . . . .
H59B H 0.571126 0.357987 -0.011246 0.195 Uiso 1 1 calc GR . . . .
H59C H 0.622584 0.416217 -0.002727 0.195 Uiso 1 1 calc GR . . . .
C60 C 0.8221(7) 0.72067(19) 0.6391(5) 0.079(3) Uani 1 1 d . . . . .
C61 C 0.7294(6) 0.7365(2) 0.5555(4) 0.065(2) Uani 1 1 d G . . . .
H61 H 0.679069 0.711741 0.512242 0.078 Uiso 1 1 calc R . . . .
C62 C 0.7103(6) 0.7885(3) 0.5352(4) 0.068(2) Uani 1 1 d G . . . .
H62 H 0.646980 0.799276 0.478119 0.082 Uiso 1 1 calc R . . . .
C63 C 0.7839(7) 0.82467(19) 0.5986(5) 0.070(3) Uani 1 1 d G . . . .
H63 H 0.770912 0.860206 0.584707 0.084 Uiso 1 1 calc R . . . .
C64 C 0.8766(7) 0.8089(2) 0.6821(4) 0.077(3) Uani 1 1 d G . . . .
H64 H 0.926934 0.833602 0.725417 0.092 Uiso 1 1 calc R . . . .
C65 C 0.8957(7) 0.7569(3) 0.7024(4) 0.090(4) Uani 1 1 d G . . . .
H65 H 0.959024 0.746067 0.759542 0.108 Uiso 1 1 calc R . . . .
C66 C 0.847(2) 0.6638(6) 0.6544(13) 0.146(8) Uani 1 1 d . . . . .
H66A H 0.776766 0.648784 0.676354 0.218 Uiso 1 1 calc GR . . . .
H66B H 0.936735 0.658262 0.700671 0.218 Uiso 1 1 calc GR . . . .
H66C H 0.844796 0.647495 0.595942 0.218 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
Sm1 Zn1 3.4892(10) . ?
Sm1 O1 2.348(4) . ?
Sm1 O2 2.369(4) . ?
Sm1 O3 2.199(4) . ?
Sm1 O4 2.149(4) . ?
Sm1 O5 2.537(4) . ?
Sm1 N3 2.560(5) . ?
Zn1 O1 2.154(4) . ?
Zn1 O2 2.124(4) . ?
Zn1 N1 2.107(5) . ?
Zn1 N2 2.115(5) . ?
Zn1 N4 1.943(6) . ?
Si1 H1 1.0000 . ?
Si1 N4 1.687(6) . ?
Si1 C56 1.860(8) . ?
Si1 C57 1.879(8) . ?
Si2 H2 1.0000 . ?
Si2 N4 1.700(6) . ?
Si2 C58 1.873(10) . ?
Si2 C59 1.812(11) . ?
O1 C1 1.329(7) . ?
O2 C21 1.335(7) . ?
O3 C23 1.343(6) . ?
O4 C47 1.346(7) . ?
O5 C39 1.428(7) . ?
O5 C40 1.416(8) . ?
N1 C7 1.274(8) . ?
N1 C9 1.496(8) . ?
N2 C14 1.476(8) . ?
N2 C15 1.251(8) . ?
N3 C29 1.479(7) . ?
N3 C38 1.503(8) . ?
N3 C41 1.512(7) . ?
C1 C2 1.414(8) . ?
C1 C6 1.419(9) . ?
C2 C3 1.392(9) . ?
C2 C8 1.497(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(9) . ?
C6 C7 1.451(9) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.504(9) . ?
C9 C14 1.539(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.539(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.515(9) . ?
C14 H14 1.0000 . ?
C15 H15 0.9500 . ?
C15 C16 1.467(9) . ?
C16 C17 1.396(8) . ?
C16 C21 1.421(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(9) . ?
C20 C21 1.420(9) . ?
C20 C22 1.500(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.413(8) . ?
C23 C28 1.409(8) . ?
C24 C25 1.393(8) . ?
C24 C34 1.534(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(9) . ?
C26 C27 1.382(8) . ?
C26 C30 1.531(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(8) . ?
C28 C29 1.513(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.520(11) . ?
C30 C32 1.520(11) . ?
C30 C33 1.520(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.528(12) . ?
C34 C36 1.544(10) . ?
C34 C37 1.521(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.475(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.513(8) . ?
C42 C43 1.393(9) . ?
C42 C47 1.407(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(9) . ?
C44 C45 1.399(10) . ?
C44 C52 1.533(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(9) . ?
C46 C47 1.403(9) . ?
C46 C48 1.550(10) . ?
C48 C49 1.533(10) . ?
C48 C50 1.514(11) . ?
C48 C51 1.544(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.549(12) . ?
C52 C54 1.532(12) . ?
C52 C55 1.531(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C60 C66 1.510(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
O1 Sm1 Zn1 37.23(9) . . ?
O1 Sm1 O2 73.63(13) . . ?
O1 Sm1 O5 75.75(15) . . ?
O1 Sm1 N3 101.25(14) . . ?
O2 Sm1 Zn1 36.57(9) . . ?
O2 Sm1 O5 89.87(14) . . ?
O2 Sm1 N3 156.93(14) . . ?
O3 Sm1 Zn1 127.55(11) . . ?
O3 Sm1 O1 153.42(15) . . ?
O3 Sm1 O2 96.93(14) . . ?
O3 Sm1 O5 79.51(15) . . ?
O3 Sm1 N3 77.56(14) . . ?
O4 Sm1 Zn1 123.87(11) . . ?
O4 Sm1 O1 103.62(15) . . ?
O4 Sm1 O2 126.50(14) . . ?
O4 Sm1 O3 101.89(15) . . ?
O4 Sm1 O5 142.52(14) . . ?
O4 Sm1 N3 76.51(15) . . ?
O5 Sm1 Zn1 78.51(10) . . ?
O5 Sm1 N3 67.16(15) . . ?
N3 Sm1 Zn1 132.92(11) . . ?
O1 Zn1 Sm1 41.24(10) . . ?
O2 Zn1 Sm1 41.66(10) . . ?
O2 Zn1 O1 82.71(14) . . ?
N1 Zn1 Sm1 106.51(14) . . ?
N1 Zn1 O1 84.53(18) . . ?
N1 Zn1 O2 126.22(18) . . ?
N1 Zn1 N2 77.78(19) . . ?
N2 Zn1 Sm1 116.34(14) . . ?
N2 Zn1 O1 144.86(18) . . ?
N2 Zn1 O2 83.68(17) . . ?
N4 Zn1 Sm1 114.24(18) . . ?
N4 Zn1 O1 99.7(2) . . ?
N4 Zn1 O2 111.9(2) . . ?
N4 Zn1 N1 121.7(2) . . ?
N4 Zn1 N2 115.4(2) . . ?
N4 Si1 H1 107.1 . . ?
N4 Si1 C56 113.8(4) . . ?
N4 Si1 C57 114.4(4) . . ?
C56 Si1 H1 107.1 . . ?
C56 Si1 C57 107.1(4) . . ?
C57 Si1 H1 107.1 . . ?
N4 Si2 H2 107.1 . . ?
N4 Si2 C58 114.8(5) . . ?
N4 Si2 C59 115.0(5) . . ?
C58 Si2 H2 107.1 . . ?
C59 Si2 H2 107.1 . . ?
C59 Si2 C58 105.2(6) . . ?
Zn1 O1 Sm1 101.52(15) . . ?
C1 O1 Sm1 140.3(4) . . ?
C1 O1 Zn1 117.2(4) . . ?
Zn1 O2 Sm1 101.77(15) . . ?
C21 O2 Sm1 133.6(3) . . ?
C21 O2 Zn1 124.6(3) . . ?
C23 O3 Sm1 137.8(4) . . ?
C47 O4 Sm1 145.1(4) . . ?
C39 O5 Sm1 119.3(3) . . ?
C40 O5 Sm1 124.0(4) . . ?
C40 O5 C39 111.0(5) . . ?
C7 N1 Zn1 125.5(4) . . ?
C7 N1 C9 119.3(5) . . ?
C9 N1 Zn1 115.1(4) . . ?
C14 N2 Zn1 108.4(4) . . ?
C15 N2 Zn1 129.7(4) . . ?
C15 N2 C14 121.8(5) . . ?
C29 N3 Sm1 111.1(3) . . ?
C29 N3 C38 113.1(4) . . ?
C29 N3 C41 109.1(4) . . ?
C38 N3 Sm1 109.4(4) . . ?
C38 N3 C41 105.8(4) . . ?
C41 N3 Sm1 108.0(3) . . ?
Si1 N4 Zn1 113.1(3) . . ?
Si1 N4 Si2 127.8(3) . . ?
Si2 N4 Zn1 117.7(3) . . ?
O1 C1 C2 120.8(6) . . ?
O1 C1 C6 121.3(5) . . ?
C2 C1 C6 117.8(5) . . ?
C1 C2 C8 119.8(5) . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 C8 120.8(6) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.7(7) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(7) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 124.6(5) . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 C7 114.6(6) . . ?
N1 C7 C6 125.0(6) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 107.5 . . ?
N1 C9 C10 116.4(6) . . ?
N1 C9 C14 107.2(5) . . ?
C10 C9 H9 107.5 . . ?
C10 C9 C14 110.4(6) . . ?
C14 C9 H9 107.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.1(6) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.9(7) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.6(7) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 109.6(6) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N2 C14 C9 106.2(5) . . ?
N2 C14 C13 117.0(5) . . ?
N2 C14 H14 106.8 . . ?
C9 C14 H14 106.8 . . ?
C13 C14 C9 112.6(6) . . ?
C13 C14 H14 106.8 . . ?
N2 C15 H15 117.4 . . ?
N2 C15 C16 125.3(6) . . ?
C16 C15 H15 117.4 . . ?
C17 C16 C15 117.1(5) . . ?
C17 C16 C21 119.7(5) . . ?
C21 C16 C15 123.2(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(6) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(6) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(6) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 C22 120.7(6) . . ?
C21 C20 C22 119.5(5) . . ?
O2 C21 C16 122.9(5) . . ?
O2 C21 C20 119.2(5) . . ?
C16 C21 C20 117.8(5) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 122.5(5) . . ?
O3 C23 C28 118.6(5) . . ?
C28 C23 C24 118.9(5) . . ?
C23 C24 C34 121.9(5) . . ?
C25 C24 C23 118.0(5) . . ?
C25 C24 C34 120.1(5) . . ?
C24 C25 H25 118.0 . . ?
C24 C25 C26 123.9(5) . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C30 119.9(6) . . ?
C27 C26 C25 116.7(5) . . ?
C27 C26 C30 123.3(6) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(5) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C29 120.1(5) . . ?
C27 C28 C23 120.7(5) . . ?
C27 C28 C29 119.0(5) . . ?
N3 C29 C28 117.1(5) . . ?
N3 C29 H29A 108.0 . . ?
N3 C29 H29B 108.0 . . ?
C28 C29 H29A 108.0 . . ?
C28 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
C31 C30 C26 109.2(6) . . ?
C31 C30 C32 108.9(7) . . ?
C31 C30 C33 109.6(6) . . ?
C32 C30 C26 112.0(6) . . ?
C32 C30 C33 108.1(7) . . ?
C33 C30 C26 109.0(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C34 C36 112.2(6) . . ?
C35 C34 C24 109.6(6) . . ?
C35 C34 C36 107.0(6) . . ?
C37 C34 C24 110.8(6) . . ?
C37 C34 C35 109.8(6) . . ?
C37 C34 C36 107.3(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 H38A 108.4 . . ?
N3 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 N3 115.3(4) . . ?
C39 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
O5 C39 C38 107.6(5) . . ?
O5 C39 H39A 110.2 . . ?
O5 C39 H39B 110.2 . . ?
C38 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 108.4 . . ?
N3 C41 H41B 108.4 . . ?
N3 C41 C42 115.5(5) . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C43 C42 C41 117.9(5) . . ?
C43 C42 C47 120.0(6) . . ?
C47 C42 C41 121.7(5) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(6) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C45 116.5(6) . . ?
C43 C44 C52 120.5(6) . . ?
C45 C44 C52 122.9(6) . . ?
C44 C45 H45 118.1 . . ?
C46 C45 C44 123.8(6) . . ?
C46 C45 H45 118.1 . . ?
C45 C46 C47 118.3(6) . . ?
C45 C46 C48 120.9(6) . . ?
C47 C46 C48 120.7(5) . . ?
O4 C47 C42 117.8(5) . . ?
O4 C47 C46 122.8(5) . . ?
C46 C47 C42 119.5(5) . . ?
C49 C48 C46 112.0(6) . . ?
C49 C48 C51 108.1(7) . . ?
C50 C48 C46 109.8(6) . . ?
C50 C48 C49 107.5(7) . . ?
C50 C48 C51 110.2(7) . . ?
C51 C48 C46 109.2(6) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C52 C53 108.7(6) . . ?
C54 C52 C44 113.0(7) . . ?
C54 C52 C53 111.3(8) . . ?
C55 C52 C44 109.7(6) . . ?
C55 C52 C53 107.2(8) . . ?
C55 C52 C54 106.6(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 120.0 . . ?
C61 C60 C66 117.8(7) . . ?
C65 C60 C66 122.0(7) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

_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 -0.473 0.225 -0.028 476.6 64.0 ?
2 -0.399 0.725 0.028 476.6 64.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.801(4)
2 0.199(4)

####################################################################### 
# 
# 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_mjl18092_0m
_database_code_depnum_ccdc_archive 'CCDC 1870216'
loop_
_audit_author_name
_audit_author_address
'Yaofeng Chen'
;SIOC
China
;
_audit_update_record             
;
2018-09-27 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2018-03-02
_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         'C59 H89 N4 O5 Si2 Sm Zn, C6 H6'
_chemical_formula_sum            'C65 H95 N4 O5 Si2 Sm Zn'
_chemical_formula_weight         1284.34
_chemical_absolute_configuration rmad
_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 0.0150 0.0070 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2150 0.2490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -2.2060 10.7070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8020 0.5460 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3709(2)
_cell_length_b                   26.0470(5)
_cell_length_c                   15.2688(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.6854(10)
_cell_angle_gamma                90
_cell_volume                     3907.18(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.900
_cell_measurement_theta_min      3.966
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    4.481
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1540 before and 0.0947 after correction. The Ratio of minimum to maximum transmission is 0.6436. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40043
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.889
_diffrn_reflns_theta_min         3.915
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10068
_reflns_number_total             10719
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.855
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.215(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         10719
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+4.1983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.785(5)
 0.215(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H25-H54C
 2 with sigma of 0.02
 C11-C10
 1.53 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C52 \\sim C54: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C54) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2), C8(H8), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C29(H29A,H29B),
 C30(H30A,H30B), C45(H45A,H45B), C46(H46A,H46B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C18(H18), C19(H19), C20(H20),
 C25(H25), C27(H27), C34(H34), C36(H36), C60(H60), C65(H65), C64(H64), C63(H63),
  C62(H62), C61(H61)
5.d Fitted hexagon refined as free rotating group:
 C60(C65,C64,C63,C62,C61)
5.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C)
;
_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
Sm1 Sm 0.18298(3) 0.49340(2) 0.41804(2) 0.02649(9) Uani 1 1 d . . . . .
Zn1 Zn 0.24390(9) 0.60622(4) 0.31744(6) 0.0293(2) Uani 1 1 d . . . . .
Si1 Si 0.3833(2) 0.53923(9) 0.21245(13) 0.0378(4) Uani 1 1 d . . . . .
H1 H 0.341783 0.514804 0.246280 0.045 Uiso 1 1 calc R . . . .
Si2 Si 0.2559(2) 0.63984(10) 0.12405(15) 0.0445(5) Uani 1 1 d . . . . .
H2 H 0.233009 0.672289 0.150838 0.053 Uiso 1 1 calc R . . . .
O1 O 0.0929(4) 0.54632(18) 0.2900(3) 0.0292(10) Uani 1 1 d . . . . .
O2 O 0.3474(4) 0.55706(18) 0.4297(3) 0.0289(10) Uani 1 1 d . . . . .
O3 O 0.2429(5) 0.4726(2) 0.5663(3) 0.0323(10) Uani 1 1 d . . . . .
O4 O 0.1777(4) 0.41755(17) 0.3557(3) 0.0294(10) Uani 1 1 d . . . . .
O5 O 0.0377(5) 0.5552(2) 0.4713(4) 0.0376(11) Uani 1 1 d . . . . .
N1 N 0.0803(6) 0.6553(2) 0.3117(4) 0.0351(13) Uani 1 1 d . . . . .
N2 N 0.3416(6) 0.6656(2) 0.4094(4) 0.0336(13) Uani 1 1 d . . . . .
N3 N -0.0341(5) 0.4514(2) 0.4321(4) 0.0291(12) Uani 1 1 d . . . . .
N4 N 0.3081(6) 0.5973(3) 0.2117(4) 0.0388(14) Uani 1 1 d . . . . .
C1 C -0.0231(7) 0.5538(3) 0.2199(5) 0.0325(15) Uani 1 1 d . . . . .
C2 C -0.0718(7) 0.5157(3) 0.1525(4) 0.0322(15) Uani 1 1 d . . . . .
C3 C -0.1982(8) 0.5240(4) 0.0841(5) 0.048(2) Uani 1 1 d . . . . .
H3 H -0.232416 0.498273 0.038416 0.058 Uiso 1 1 calc R . . . .
C4 C -0.2746(8) 0.5678(4) 0.0803(6) 0.051(2) Uani 1 1 d . . . . .
H4 H -0.361811 0.571062 0.035018 0.061 Uiso 1 1 calc R . . . .
C5 C -0.2229(8) 0.6068(4) 0.1430(6) 0.051(2) Uani 1 1 d . . . . .
H5 H -0.273339 0.637633 0.139113 0.061 Uiso 1 1 calc R . . . .
C6 C -0.0964(7) 0.6014(3) 0.2124(5) 0.0380(16) Uani 1 1 d . . . . .
C7 C -0.0451(7) 0.6470(3) 0.2667(5) 0.0397(17) Uani 1 1 d . . . . .
H7 H -0.109250 0.672540 0.269183 0.048 Uiso 1 1 calc R . . . .
C8 C 0.1189(7) 0.7050(3) 0.3626(6) 0.0385(17) Uani 1 1 d . . . . .
H8 H 0.110048 0.700559 0.425509 0.046 Uiso 1 1 calc R . . . .
C9 C 0.0376(9) 0.7515(3) 0.3192(7) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.043450 0.756302 0.256296 0.063 Uiso 1 1 calc R . . . .
H9B H -0.059150 0.745889 0.313461 0.063 Uiso 1 1 calc R . . . .
C10 C 0.0873(9) 0.7992(4) 0.3748(8) 0.060(2) Uani 1 1 d D . . . .
H10A H 0.075361 0.795712 0.436284 0.073 Uiso 1 1 calc R . . . .
H10B H 0.033354 0.829063 0.343105 0.073 Uiso 1 1 calc R . . . .
C11 C 0.2368(10) 0.8078(3) 0.3864(7) 0.062(2) Uani 1 1 d D . . . .
H11A H 0.269440 0.838907 0.424284 0.074 Uiso 1 1 calc R . . . .
H11B H 0.247750 0.813491 0.325008 0.074 Uiso 1 1 calc R . . . .
C12 C 0.3224(9) 0.7615(3) 0.4331(6) 0.0488(19) Uani 1 1 d . . . . .
H12A H 0.419224 0.767428 0.439291 0.059 Uiso 1 1 calc R . . . .
H12B H 0.315457 0.756650 0.495750 0.059 Uiso 1 1 calc R . . . .
C13 C 0.2708(7) 0.7135(3) 0.3748(5) 0.0384(16) Uani 1 1 d . . . . .
H13 H 0.278641 0.719877 0.312095 0.046 Uiso 1 1 calc R . . . .
C14 C 0.4449(7) 0.6632(3) 0.4812(5) 0.0352(16) Uani 1 1 d . . . . .
H14 H 0.477571 0.694453 0.512587 0.042 Uiso 1 1 calc R . . . .
C15 C 0.5176(7) 0.6163(3) 0.5195(5) 0.0330(15) Uani 1 1 d . . . . .
C16 C 0.4712(7) 0.5663(3) 0.4898(4) 0.0300(14) Uani 1 1 d . . . . .
C17 C 0.5558(7) 0.5243(3) 0.5271(5) 0.0332(16) Uani 1 1 d . . . . .
C18 C 0.6812(7) 0.5325(3) 0.5964(5) 0.0395(17) Uani 1 1 d . . . . .
H18 H 0.738023 0.503990 0.621922 0.047 Uiso 1 1 calc R . . . .
C19 C 0.7232(7) 0.5819(3) 0.6282(5) 0.0387(17) Uani 1 1 d . . . . .
H19 H 0.807519 0.587125 0.675722 0.046 Uiso 1 1 calc R . . . .
C20 C 0.6437(7) 0.6217(3) 0.5911(5) 0.0386(17) Uani 1 1 d . . . . .
H20 H 0.672828 0.655159 0.613558 0.046 Uiso 1 1 calc R . . . .
C21 C 0.5138(8) 0.4710(3) 0.4922(5) 0.0363(17) Uani 1 1 d . . . . .
H21A H 0.443517 0.458632 0.517347 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.592893 0.448149 0.512063 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.477448 0.471434 0.424572 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.0096(8) 0.4697(3) 0.1490(5) 0.0414(17) Uani 1 1 d . . . . .
H22A H 0.091047 0.479887 0.133990 0.062 Uiso 1 1 calc GR . . . .
H22B H -0.045017 0.446150 0.101423 0.062 Uiso 1 1 calc GR . . . .
H22C H 0.036783 0.452451 0.209221 0.062 Uiso 1 1 calc GR . . . .
C23 C 0.1811(7) 0.4671(3) 0.6311(4) 0.0297(14) Uani 1 1 d . . . . .
C24 C 0.2409(7) 0.4866(4) 0.7225(4) 0.0397(19) Uani 1 1 d . . . . .
C25 C 0.1672(8) 0.4795(3) 0.7834(5) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.204944 0.492727 0.844265 0.052 Uiso 1 1 calc DR . . . .
C26 C 0.0425(7) 0.4544(3) 0.7620(5) 0.0346(15) Uani 1 1 d . . . . .
C27 C -0.0121(7) 0.4360(3) 0.6718(5) 0.0323(15) Uani 1 1 d . . . . .
H27 H -0.097932 0.419250 0.653735 0.039 Uiso 1 1 calc R . . . .
C28 C 0.0570(7) 0.4418(3) 0.6076(4) 0.0293(14) Uani 1 1 d . . . . .
C29 C -0.0020(7) 0.4168(3) 0.5137(5) 0.0310(14) Uani 1 1 d . . . . .
H29A H 0.063091 0.390503 0.507179 0.037 Uiso 1 1 calc R . . . .
H29B H -0.086684 0.398781 0.512333 0.037 Uiso 1 1 calc R . . . .
C30 C -0.0978(6) 0.4202(3) 0.3468(5) 0.0307(14) Uani 1 1 d . . . . .
H30A H -0.106637 0.442244 0.292407 0.037 Uiso 1 1 calc R . . . .
H30B H -0.190977 0.410733 0.345270 0.037 Uiso 1 1 calc R . . . .
C31 C -0.0248(7) 0.3717(3) 0.3360(4) 0.0321(15) Uani 1 1 d . . . . .
C32 C 0.1103(7) 0.3732(3) 0.3357(4) 0.0294(14) Uani 1 1 d . . . . .
C33 C 0.1686(8) 0.3288(3) 0.3117(5) 0.0345(15) Uani 1 1 d . . . . .
C34 C 0.0898(8) 0.2839(3) 0.2928(5) 0.0427(18) Uani 1 1 d . . . . .
H34 H 0.128629 0.253981 0.275856 0.051 Uiso 1 1 calc R . . . .
C35 C -0.0422(8) 0.2805(3) 0.2972(5) 0.0377(17) Uani 1 1 d . . . . .
C36 C -0.0976(7) 0.3258(3) 0.3171(4) 0.0349(16) Uani 1 1 d . . . . .
H36 H -0.188870 0.325517 0.317847 0.042 Uiso 1 1 calc R . . . .
C37 C -0.1243(9) 0.2310(3) 0.2756(5) 0.050(2) Uani 1 1 d . . . . .
C38 C -0.1856(10) 0.2193(3) 0.3508(7) 0.059(2) Uani 1 1 d . . . . .
H38A H -0.112951 0.216891 0.410383 0.089 Uiso 1 1 calc GR . . . .
H38B H -0.234783 0.186592 0.337301 0.089 Uiso 1 1 calc GR . . . .
H38C H -0.248748 0.246770 0.353393 0.089 Uiso 1 1 calc GR . . . .
C39 C -0.2478(13) 0.2392(5) 0.1857(8) 0.101(5) Uani 1 1 d . . . . .
H39A H -0.306869 0.266227 0.196266 0.151 Uiso 1 1 calc GR . . . .
H39B H -0.299566 0.207136 0.169536 0.151 Uiso 1 1 calc GR . . . .
H39C H -0.214489 0.249308 0.135010 0.151 Uiso 1 1 calc GR . . . .
C40 C -0.0431(14) 0.1852(4) 0.2660(9) 0.084(4) Uani 1 1 d . . . . .
H40A H -0.003413 0.191371 0.216677 0.127 Uiso 1 1 calc GR . . . .
H40B H -0.102531 0.154998 0.250498 0.127 Uiso 1 1 calc GR . . . .
H40C H 0.029856 0.179154 0.324379 0.127 Uiso 1 1 calc GR . . . .
C41 C 0.3137(8) 0.3299(3) 0.3064(6) 0.0465(19) Uani 1 1 d . . . . .
C42 C 0.4163(9) 0.3434(4) 0.4002(7) 0.057(2) Uani 1 1 d . . . . .
H42A H 0.407057 0.379705 0.413687 0.085 Uiso 1 1 calc GR . . . .
H42B H 0.508713 0.336877 0.398804 0.085 Uiso 1 1 calc GR . . . .
H42C H 0.398998 0.322143 0.448211 0.085 Uiso 1 1 calc GR . . . .
C43 C 0.3213(11) 0.3675(4) 0.2321(8) 0.068(3) Uani 1 1 d . . . . .
H43A H 0.265581 0.354779 0.171333 0.102 Uiso 1 1 calc GR . . . .
H43B H 0.416068 0.370824 0.233417 0.102 Uiso 1 1 calc GR . . . .
H43C H 0.287271 0.401072 0.243536 0.102 Uiso 1 1 calc GR . . . .
C44 C 0.3596(11) 0.2774(4) 0.2792(9) 0.074(3) Uani 1 1 d . . . . .
H44A H 0.354270 0.251337 0.324137 0.111 Uiso 1 1 calc GR . . . .
H44B H 0.453554 0.280022 0.278585 0.111 Uiso 1 1 calc GR . . . .
H44C H 0.299879 0.267658 0.217511 0.111 Uiso 1 1 calc GR . . . .
C45 C -0.1337(6) 0.4917(4) 0.4324(4) 0.0358(13) Uani 1 1 d . . . . .
H45A H -0.207454 0.476045 0.451667 0.043 Uiso 1 1 calc R . . . .
H45B H -0.174869 0.504466 0.368483 0.043 Uiso 1 1 calc R . . . .
C46 C -0.0772(7) 0.5363(3) 0.4941(5) 0.0361(16) Uani 1 1 d . . . . .
H46A H -0.146938 0.563523 0.484675 0.043 Uiso 1 1 calc R . . . .
H46B H -0.048934 0.525470 0.559684 0.043 Uiso 1 1 calc R . . . .
C47 C 0.0903(9) 0.6010(3) 0.5186(5) 0.0435(19) Uani 1 1 d . . . . .
H47A H 0.108810 0.596060 0.585087 0.065 Uiso 1 1 calc GR . . . .
H47B H 0.023718 0.628727 0.496698 0.065 Uiso 1 1 calc GR . . . .
H47C H 0.174908 0.610186 0.506756 0.065 Uiso 1 1 calc GR . . . .
C48 C -0.0288(9) 0.4477(3) 0.8343(6) 0.0473(19) Uani 1 1 d . . . . .
C49 C -0.1577(10) 0.4180(4) 0.7997(6) 0.059(2) Uani 1 1 d . . . . .
H49A H -0.193017 0.411248 0.850900 0.089 Uiso 1 1 calc GR . . . .
H49B H -0.140182 0.385402 0.773596 0.089 Uiso 1 1 calc GR . . . .
H49C H -0.224772 0.437870 0.751766 0.089 Uiso 1 1 calc GR . . . .
C50 C 0.0708(10) 0.4182(4) 0.9172(6) 0.062(3) Uani 1 1 d . . . . .
H50A H 0.109109 0.388757 0.894006 0.093 Uiso 1 1 calc GR . . . .
H50B H 0.021512 0.406022 0.958258 0.093 Uiso 1 1 calc GR . . . .
H50C H 0.144557 0.441153 0.951479 0.093 Uiso 1 1 calc GR . . . .
C51 C -0.0604(10) 0.4991(5) 0.8680(6) 0.069(3) Uani 1 1 d . . . . .
H51A H 0.024039 0.518718 0.893226 0.103 Uiso 1 1 calc GR . . . .
H51B H -0.102582 0.493928 0.916263 0.103 Uiso 1 1 calc GR . . . .
H51C H -0.123131 0.518023 0.816288 0.103 Uiso 1 1 calc GR . . . .
C52 C 0.3804(8) 0.5118(4) 0.7546(5) 0.047(2) Uani 1 1 d . U . . .
C53 C 0.4849(9) 0.4749(4) 0.7426(6) 0.064(3) Uani 1 1 d . . . . .
H53A H 0.503076 0.448423 0.790621 0.096 Uiso 1 1 calc GR . . . .
H53B H 0.569231 0.493516 0.747953 0.096 Uiso 1 1 calc GR . . . .
H53C H 0.450537 0.458795 0.681569 0.096 Uiso 1 1 calc GR . . . .
C54 C 0.4217(9) 0.5276(5) 0.8564(6) 0.063(3) Uani 1 1 d . U . . .
H54A H 0.505267 0.548115 0.872174 0.095 Uiso 1 1 calc GR . . . .
H54B H 0.437582 0.496826 0.895306 0.095 Uiso 1 1 calc GR . . . .
H54C H 0.348668 0.548035 0.866956 0.095 Uiso 1 1 calc DGR . . . .
C55 C 0.3786(9) 0.5614(4) 0.6973(6) 0.052(2) Uani 1 1 d . . . . .
H55A H 0.348911 0.552877 0.631357 0.078 Uiso 1 1 calc GR . . . .
H55B H 0.470226 0.576195 0.715290 0.078 Uiso 1 1 calc GR . . . .
H55C H 0.315438 0.586302 0.709338 0.078 Uiso 1 1 calc GR . . . .
C56 C 0.5710(9) 0.5399(5) 0.2741(6) 0.062(3) Uani 1 1 d . . . . .
H56A H 0.615512 0.562703 0.241587 0.093 Uiso 1 1 calc GR . . . .
H56B H 0.607313 0.505037 0.275584 0.093 Uiso 1 1 calc GR . . . .
H56C H 0.588458 0.552225 0.337498 0.093 Uiso 1 1 calc GR . . . .
C57 C 0.3590(10) 0.5114(4) 0.0959(6) 0.054(2) Uani 1 1 d . . . . .
H57A H 0.264240 0.500352 0.068419 0.081 Uiso 1 1 calc GR . . . .
H57B H 0.419484 0.481745 0.101715 0.081 Uiso 1 1 calc GR . . . .
H57C H 0.380571 0.537326 0.056256 0.081 Uiso 1 1 calc GR . . . .
C58 C 0.3831(11) 0.6567(6) 0.0676(8) 0.084(4) Uani 1 1 d . . . . .
H58A H 0.473961 0.657431 0.113849 0.127 Uiso 1 1 calc GR . . . .
H58B H 0.361871 0.690600 0.038643 0.127 Uiso 1 1 calc GR . . . .
H58C H 0.381174 0.631055 0.020197 0.127 Uiso 1 1 calc GR . . . .
C59 C 0.1028(13) 0.6210(6) 0.0299(9) 0.097(4) Uani 1 1 d . U . . .
H59A H 0.121533 0.589592 0.000576 0.146 Uiso 1 1 calc GR . . . .
H59B H 0.077097 0.648560 -0.016081 0.146 Uiso 1 1 calc GR . . . .
H59C H 0.028180 0.614627 0.054784 0.146 Uiso 1 1 calc GR . . . .
C60 C 0.7165(8) 0.6840(2) 0.4015(5) 0.079(3) Uani 1 1 d . . . . .
H60 H 0.732009 0.648448 0.414919 0.094 Uiso 1 1 calc R . . . .
C65 C 0.6201(7) 0.6994(3) 0.3194(5) 0.085(3) Uani 1 1 d G . . . .
H65 H 0.569691 0.674513 0.276631 0.102 Uiso 1 1 calc R . . . .
C64 C 0.5974(7) 0.7514(3) 0.2998(4) 0.086(4) Uani 1 1 d G . . . .
H64 H 0.531534 0.762000 0.243629 0.104 Uiso 1 1 calc R . . . .
C63 C 0.6712(8) 0.7879(2) 0.3623(5) 0.079(3) Uani 1 1 d G . . . .
H63 H 0.655694 0.823423 0.348914 0.095 Uiso 1 1 calc R . . . .
C62 C 0.7676(7) 0.7724(3) 0.4445(4) 0.069(3) Uani 1 1 d G . . . .
H62 H 0.818012 0.797359 0.487201 0.083 Uiso 1 1 calc R . . . .
C61 C 0.7903(6) 0.7205(3) 0.4641(4) 0.070(3) Uani 1 1 d G . . . .
H61 H 0.856171 0.709872 0.520205 0.084 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Zn1 3.4666(12) . ?
Sm1 O1 2.329(4) . ?
Sm1 O2 2.344(5) . ?
Sm1 O3 2.214(4) . ?
Sm1 O4 2.186(4) . ?
Sm1 O5 2.511(5) . ?
Sm1 N3 2.573(5) . ?
Zn1 O1 2.154(5) . ?
Zn1 O2 2.134(4) . ?
Zn1 N1 2.104(6) . ?
Zn1 N2 2.116(6) . ?
Zn1 N4 1.948(6) . ?
Si1 H1 1.0000 . ?
Si1 N4 1.701(7) . ?
Si1 C56 1.871(9) . ?
Si1 C57 1.863(8) . ?
Si2 H2 1.0000 . ?
Si2 N4 1.687(7) . ?
Si2 C58 1.847(11) . ?
Si2 C59 1.835(12) . ?
O1 C1 1.344(8) . ?
O2 C16 1.339(8) . ?
O3 C23 1.348(7) . ?
O4 C32 1.333(8) . ?
O5 C46 1.432(8) . ?
O5 C47 1.412(9) . ?
N1 C7 1.280(9) . ?
N1 C8 1.498(9) . ?
N2 C13 1.460(9) . ?
N2 C14 1.265(9) . ?
N3 C29 1.486(9) . ?
N3 C30 1.498(9) . ?
N3 C45 1.474(10) . ?
C1 C2 1.401(10) . ?
C1 C6 1.439(10) . ?
C2 C3 1.407(10) . ?
C2 C22 1.478(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(11) . ?
C6 C7 1.450(11) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.503(11) . ?
C8 C13 1.542(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.498(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.533(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(11) . ?
C13 H13 1.0000 . ?
C14 H14 0.9500 . ?
C14 C15 1.456(10) . ?
C15 C16 1.411(10) . ?
C15 C20 1.417(10) . ?
C16 C17 1.404(10) . ?
C17 C18 1.405(10) . ?
C17 C21 1.501(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.333(11) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.428(9) . ?
C23 C28 1.387(10) . ?
C24 C25 1.393(9) . ?
C24 C52 1.520(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(11) . ?
C26 C27 1.396(10) . ?
C26 C48 1.523(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(9) . ?
C28 C29 1.513(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.507(10) . ?
C31 C32 1.404(10) . ?
C31 C36 1.394(10) . ?
C32 C33 1.408(10) . ?
C33 C34 1.402(11) . ?
C33 C41 1.533(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(11) . ?
C35 C36 1.388(11) . ?
C35 C37 1.523(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.510(13) . ?
C37 C39 1.563(13) . ?
C37 C40 1.494(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.526(12) . ?
C41 C43 1.519(14) . ?
C41 C44 1.548(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.493(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.487(13) . ?
C48 C50 1.557(13) . ?
C48 C51 1.506(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.502(14) . ?
C52 C54 1.531(11) . ?
C52 C55 1.556(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C65 1.3900 . ?
C60 C61 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 Zn1 37.56(11) . . ?
O1 Sm1 O2 74.43(15) . . ?
O1 Sm1 O5 76.79(16) . . ?
O1 Sm1 N3 101.28(17) . . ?
O2 Sm1 Zn1 37.11(11) . . ?
O2 Sm1 O5 91.08(17) . . ?
O2 Sm1 N3 158.28(17) . . ?
O3 Sm1 Zn1 128.97(13) . . ?
O3 Sm1 O1 155.31(17) . . ?
O3 Sm1 O2 97.81(16) . . ?
O3 Sm1 O5 80.02(17) . . ?
O3 Sm1 N3 77.13(17) . . ?
O4 Sm1 Zn1 123.78(12) . . ?
O4 Sm1 O1 102.83(16) . . ?
O4 Sm1 O2 126.07(16) . . ?
O4 Sm1 O3 100.60(18) . . ?
O4 Sm1 O5 141.85(16) . . ?
O4 Sm1 N3 75.61(17) . . ?
O5 Sm1 Zn1 79.24(12) . . ?
O5 Sm1 N3 67.30(18) . . ?
N3 Sm1 Zn1 133.32(13) . . ?
O1 Zn1 Sm1 41.23(11) . . ?
O2 Zn1 Sm1 41.52(12) . . ?
O2 Zn1 O1 82.46(17) . . ?
N1 Zn1 Sm1 105.93(17) . . ?
N1 Zn1 O1 84.6(2) . . ?
N1 Zn1 O2 126.1(2) . . ?
N1 Zn1 N2 78.0(2) . . ?
N2 Zn1 Sm1 116.22(16) . . ?
N2 Zn1 O1 145.3(2) . . ?
N2 Zn1 O2 83.9(2) . . ?
N4 Zn1 Sm1 115.2(2) . . ?
N4 Zn1 O1 99.9(2) . . ?
N4 Zn1 O2 112.2(2) . . ?
N4 Zn1 N1 121.5(3) . . ?
N4 Zn1 N2 114.8(3) . . ?
N4 Si1 H1 107.3 . . ?
N4 Si1 C56 113.4(4) . . ?
N4 Si1 C57 114.7(4) . . ?
C56 Si1 H1 107.3 . . ?
C57 Si1 H1 107.3 . . ?
C57 Si1 C56 106.6(4) . . ?
N4 Si2 H2 106.8 . . ?
N4 Si2 C58 115.5(5) . . ?
N4 Si2 C59 115.0(5) . . ?
C58 Si2 H2 106.8 . . ?
C59 Si2 H2 106.8 . . ?
C59 Si2 C58 105.4(6) . . ?
Zn1 O1 Sm1 101.20(17) . . ?
C1 O1 Sm1 140.4(4) . . ?
C1 O1 Zn1 117.4(4) . . ?
Zn1 O2 Sm1 101.37(17) . . ?
C16 O2 Sm1 133.9(4) . . ?
C16 O2 Zn1 124.6(4) . . ?
C23 O3 Sm1 137.1(4) . . ?
C32 O4 Sm1 145.1(4) . . ?
C46 O5 Sm1 119.4(4) . . ?
C47 O5 Sm1 122.3(5) . . ?
C47 O5 C46 112.4(6) . . ?
C7 N1 Zn1 125.9(5) . . ?
C7 N1 C8 118.8(6) . . ?
C8 N1 Zn1 115.2(4) . . ?
C13 N2 Zn1 107.8(4) . . ?
C14 N2 Zn1 129.2(5) . . ?
C14 N2 C13 122.9(6) . . ?
C29 N3 Sm1 111.2(4) . . ?
C29 N3 C30 108.6(5) . . ?
C30 N3 Sm1 108.2(4) . . ?
C45 N3 Sm1 109.3(4) . . ?
C45 N3 C29 113.4(5) . . ?
C45 N3 C30 106.0(5) . . ?
Si1 N4 Zn1 112.2(3) . . ?
Si2 N4 Zn1 118.1(4) . . ?
Si2 N4 Si1 128.3(4) . . ?
O1 C1 C2 120.2(6) . . ?
O1 C1 C6 120.2(6) . . ?
C2 C1 C6 119.6(6) . . ?
C1 C2 C3 117.9(7) . . ?
C1 C2 C22 121.7(6) . . ?
C3 C2 C22 120.3(7) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.9(8) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(7) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(8) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 125.0(6) . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 C7 115.6(7) . . ?
N1 C7 C6 124.7(7) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
N1 C8 H8 107.8 . . ?
N1 C8 C9 116.7(6) . . ?
N1 C8 C13 106.2(6) . . ?
C9 C8 H8 107.8 . . ?
C9 C8 C13 110.1(7) . . ?
C13 C8 H8 107.8 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.0(7) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C9 C10 C11 110.0(8) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.8(8) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 C11 109.3(7) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
N2 C13 C8 107.3(6) . . ?
N2 C13 C12 116.5(6) . . ?
N2 C13 H13 107.6 . . ?
C8 C13 H13 107.6 . . ?
C12 C13 C8 110.0(6) . . ?
C12 C13 H13 107.6 . . ?
N2 C14 H14 117.5 . . ?
N2 C14 C15 125.0(6) . . ?
C15 C14 H14 117.5 . . ?
C16 C15 C14 124.4(6) . . ?
C16 C15 C20 118.3(6) . . ?
C20 C15 C14 117.2(6) . . ?
O2 C16 C15 122.7(6) . . ?
O2 C16 C17 118.4(6) . . ?
C17 C16 C15 118.9(6) . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 C21 120.3(6) . . ?
C18 C17 C21 120.0(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(7) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 H20 118.5 . . ?
C19 C20 C15 122.9(7) . . ?
C19 C20 H20 118.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 121.3(6) . . ?
O3 C23 C28 118.8(6) . . ?
C28 C23 C24 119.9(6) . . ?
C23 C24 C52 122.7(6) . . ?
C25 C24 C23 116.5(6) . . ?
C25 C24 C52 120.8(6) . . ?
C24 C25 H25 117.5 . . ?
C26 C25 C24 125.0(6) . . ?
C26 C25 H25 117.5 . . ?
C25 C26 C27 116.4(6) . . ?
C25 C26 C48 120.9(7) . . ?
C27 C26 C48 122.6(7) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(6) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C27 120.8(6) . . ?
C23 C28 C29 120.6(6) . . ?
C27 C28 C29 118.4(6) . . ?
N3 C29 C28 116.6(6) . . ?
N3 C29 H29A 108.1 . . ?
N3 C29 H29B 108.1 . . ?
C28 C29 H29A 108.1 . . ?
C28 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
N3 C30 H30A 108.1 . . ?
N3 C30 H30B 108.1 . . ?
N3 C30 C31 116.9(5) . . ?
H30A C30 H30B 107.3 . . ?
C31 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C32 C31 C30 120.9(6) . . ?
C36 C31 C30 118.9(6) . . ?
C36 C31 C32 119.9(7) . . ?
O4 C32 C31 118.3(6) . . ?
O4 C32 C33 122.4(6) . . ?
C31 C32 C33 119.3(6) . . ?
C32 C33 C41 120.5(7) . . ?
C34 C33 C32 118.0(7) . . ?
C34 C33 C41 121.5(7) . . ?
C33 C34 H34 118.0 . . ?
C35 C34 C33 124.0(7) . . ?
C35 C34 H34 118.0 . . ?
C34 C35 C37 122.2(7) . . ?
C36 C35 C34 116.0(7) . . ?
C36 C35 C37 121.7(7) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 C31 122.6(7) . . ?
C35 C36 H36 118.7 . . ?
C35 C37 C39 108.6(7) . . ?
C38 C37 C35 110.4(7) . . ?
C38 C37 C39 105.6(9) . . ?
C40 C37 C35 113.8(8) . . ?
C40 C37 C38 107.6(8) . . ?
C40 C37 C39 110.6(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 C44 112.8(7) . . ?
C42 C41 C33 110.9(7) . . ?
C42 C41 C44 105.8(8) . . ?
C43 C41 C33 109.8(7) . . ?
C43 C41 C42 111.5(8) . . ?
C43 C41 C44 105.9(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 H45A 108.5 . . ?
N3 C45 H45B 108.5 . . ?
N3 C45 C46 115.0(5) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
O5 C46 C45 107.7(5) . . ?
O5 C46 H46A 110.2 . . ?
O5 C46 H46B 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C26 C48 C50 107.2(7) . . ?
C49 C48 C26 113.0(7) . . ?
C49 C48 C50 108.6(8) . . ?
C49 C48 C51 108.3(8) . . ?
C51 C48 C26 110.8(7) . . ?
C51 C48 C50 108.8(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C24 C52 C54 111.8(6) . . ?
C24 C52 C55 109.8(7) . . ?
C53 C52 C24 109.5(7) . . ?
C53 C52 C54 108.5(7) . . ?
C53 C52 C55 110.0(7) . . ?
C54 C52 C55 107.3(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 H60 120.0 . . ?
C65 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.785(5)
2 0.215(5)

