# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_pld1331sad
_database_code_depnum_ccdc_archive 'CCDC 2012143'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;Peking University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Sm2-biph-K2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H116 Fe2 K2 N4 Si4 Sm2'
_chemical_formula_weight         1784.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.315(4)
_cell_length_b                   21.977(6)
_cell_length_c                   26.509(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.580(3)
_cell_angle_gamma                90
_cell_volume                     8300(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9296
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      30.6

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             3672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.939
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57096
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.549
_diffrn_reflns_theta_max         30.762
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12196
_reflns_number_gt                10719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+29.9950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12196
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.58673(2) 0.65508(2) 0.82176(2) 0.01524(3) Uani 1 1 d . . . . .
H1 H 0.5000 0.7645(18) 0.7500 0.024(9) Uiso 1 2 d S . P . .
Fe1 Fe 0.56642(2) 0.64213(2) 0.94139(2) 0.02273(7) Uani 1 1 d . . . . .
K1 K 0.63905(4) 0.46294(2) 0.83252(2) 0.03154(11) Uani 1 1 d . . . . .
Si1 Si 0.67166(4) 0.81497(3) 0.85519(2) 0.01939(11) Uani 1 1 d . . . . .
Si2 Si 0.81629(6) 0.59074(4) 0.87743(3) 0.02487(15) Uani 0.7725(13) 1 d . . P A
1
C32 C 0.8509(2) 0.66058(13) 0.91581(12) 0.02487(15) Uani 0.7725(13) 1 d . . P A
1
H32A H 0.9135 0.6739 0.9084 0.037 Uiso 0.7725(13) 1 calc R U P A 1
H32B H 0.8518 0.6511 0.9520 0.037 Uiso 0.7725(13) 1 calc R U P A 1
H32C H 0.8055 0.6932 0.9070 0.037 Uiso 0.7725(13) 1 calc R U P A 1
C33 C 0.8695(2) 0.52309(16) 0.91279(13) 0.02487(15) Uani 0.7725(13) 1 d . . P A
1
H33A H 0.8617 0.4869 0.8912 0.037 Uiso 0.7725(13) 1 calc R U P A 1
H33B H 0.8380 0.5166 0.9436 0.037 Uiso 0.7725(13) 1 calc R U P A 1
H33C H 0.9365 0.5305 0.9221 0.037 Uiso 0.7725(13) 1 calc R U P A 1
C34 C 0.8672(2) 0.59649(13) 0.81426(12) 0.02487(15) Uani 0.7725(13) 1 d . . P A
1
C35 C 0.8388(2) 0.54165(14) 0.78077(12) 0.02487(15) Uani 0.7725(13) 1 d . . P A
1
H35A H 0.7704 0.5410 0.7733 0.037 Uiso 0.7725(13) 1 calc R U P A 1
H35B H 0.8594 0.5042 0.7985 0.037 Uiso 0.7725(13) 1 calc R U P A 1
H35C H 0.8683 0.5446 0.7490 0.037 Uiso 0.7725(13) 1 calc R U P A 1
C36 C 0.8339(2) 0.65413(15) 0.78601(13) 0.02487(15) Uani 0.7725(13) 1 d . . P A
1
H36A H 0.8651 0.6576 0.7548 0.037 Uiso 0.7725(13) 1 calc R U P A 1
H36B H 0.8493 0.6896 0.8076 0.037 Uiso 0.7725(13) 1 calc R U P A 1
H36C H 0.7658 0.6522 0.7775 0.037 Uiso 0.7725(13) 1 calc R U P A 1
C37 C 0.9752(2) 0.59915(14) 0.82422(13) 0.02487(15) Uani 0.7725(13) 1 d . . P A
1
H37A H 1.0027 0.6015 0.7918 0.037 Uiso 0.7725(13) 1 calc R U P A 1
H37B H 0.9980 0.5625 0.8425 0.037 Uiso 0.7725(13) 1 calc R U P A 1
H37C H 0.9934 0.6352 0.8446 0.037 Uiso 0.7725(13) 1 calc R U P A 1
Si3 Si 0.81569(19) 0.56490(13) 0.85015(12) 0.02487(15) Uani 0.2275(13) 1 d . .
P A 2
C90 C 0.8860(7) 0.6370(5) 0.8454(4) 0.02487(15) Uani 0.2275(13) 1 d . . P A 2
C91 C 0.8747(7) 0.6762(5) 0.8927(4) 0.02487(15) Uani 0.2275(13) 1 d . . P A 2
H91A H 0.9050 0.7158 0.8890 0.037 Uiso 0.2275(13) 1 calc R U P A 2
H91B H 0.9042 0.6555 0.9229 0.037 Uiso 0.2275(13) 1 calc R U P A 2
H91C H 0.8078 0.6823 0.8962 0.037 Uiso 0.2275(13) 1 calc R U P A 2
C92 C 0.8785(8) 0.5182(6) 0.9004(4) 0.02487(15) Uani 0.2275(13) 1 d . . P A 2
H92A H 0.8365 0.4863 0.9109 0.037 Uiso 0.2275(13) 1 calc R U P A 2
H92B H 0.8989 0.5440 0.9295 0.037 Uiso 0.2275(13) 1 calc R U P A 2
H92C H 0.9334 0.4993 0.8874 0.037 Uiso 0.2275(13) 1 calc R U P A 2
C95 C 0.8234(7) 0.5166(5) 0.7911(4) 0.02487(15) Uani 0.2275(13) 1 d . . P A 2
H95A H 0.8894 0.5111 0.7853 0.030 Uiso 0.2275(13) 1 calc R U P A 2
H95B H 0.7902 0.5371 0.7618 0.030 Uiso 0.2275(13) 1 calc R U P A 2
H95C H 0.7946 0.4768 0.7959 0.030 Uiso 0.2275(13) 1 calc R U P A 2
C94 C 0.9905(7) 0.6215(5) 0.8424(5) 0.02487(15) Uani 0.2275(13) 1 d . . P A 2
H94A H 0.9980 0.6014 0.8101 0.037 Uiso 0.2275(13) 1 calc R U P A 2
H94B H 1.0122 0.5943 0.8704 0.037 Uiso 0.2275(13) 1 calc R U P A 2
H94C H 1.0277 0.6590 0.8449 0.037 Uiso 0.2275(13) 1 calc R U P A 2
C93 C 0.8505(7) 0.6743(5) 0.7986(4) 0.02487(15) Uani 0.2275(13) 1 d . . P A 2
H93A H 0.8513 0.6490 0.7682 0.037 Uiso 0.2275(13) 1 calc R U P A 2
H93B H 0.8912 0.7097 0.7958 0.037 Uiso 0.2275(13) 1 calc R U P A 2
H93C H 0.7862 0.6880 0.8018 0.037 Uiso 0.2275(13) 1 calc R U P A 2
H2 H 0.382(2) 0.7102(13) 0.7867(10) 0.027(7) Uiso 1 1 d . . . . .
N1 N 0.62451(12) 0.74564(8) 0.86562(7) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.69674(13) 0.58090(9) 0.86335(8) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.5000 0.72154(13) 0.7500 0.0200(6) Uani 1 2 d S T P . .
C2 C 0.42727(14) 0.68948(10) 0.77150(8) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.42909(14) 0.62295(9) 0.77463(8) 0.0175(4) Uani 1 1 d . . . . .
H3 H 0.379(2) 0.6029(13) 0.7851(11) 0.030(7) Uiso 1 1 d . . . . .
C4 C 0.5000 0.58790(12) 0.7500 0.0159(5) Uani 1 2 d S T P . .
C5 C 0.5000 0.52362(13) 0.7500 0.0213(6) Uani 1 2 d S T P A .
C6 C 0.43713(19) 0.48836(11) 0.77774(10) 0.0299(5) Uani 1 1 d . . . . .
H6 H 0.394(2) 0.5090(14) 0.7958(11) 0.033(8) Uiso 1 1 d . . . . .
C7 C 0.4390(3) 0.42514(13) 0.77738(12) 0.0455(8) Uani 1 1 d . . . . .
H7 H 0.397(3) 0.4057(17) 0.7947(13) 0.052(10) Uiso 1 1 d . . . . .
C8 C 0.5000 0.39243(18) 0.7500 0.0557(15) Uani 1 2 d S T P A .
H8 H 0.5000 0.353(2) 0.7500 0.049(14) Uiso 1 2 d S . P . .
C9 C 0.64624(16) 0.57513(9) 0.90523(9) 0.0234(4) Uani 1 1 d . . . . .
C10 C 0.6744(2) 0.58235(11) 0.95872(10) 0.0347(6) Uani 1 1 d . . . . .
H10 H 0.7388 0.5937 0.9738 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5971(2) 0.56882(12) 0.98684(10) 0.0409(7) Uani 1 1 d . . . . .
H11 H 0.5986 0.5683 1.0246 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5183(2) 0.55638(11) 0.95242(10) 0.0358(6) Uani 1 1 d . . . . .
H12 H 0.4542 0.5453 0.9614 0.043 Uiso 1 1 calc R U . . .
C13 C 0.54700(16) 0.56083(10) 0.90219(9) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.58154(15) 0.73072(9) 0.90891(8) 0.0193(4) Uani 1 1 d . . . . .
C15 C 0.62163(17) 0.72634(10) 0.96072(9) 0.0247(4) Uani 1 1 d . . . . .
H15 H 0.6887 0.7347 0.9730 0.030 Uiso 1 1 calc R U . . .
C16 C 0.55006(18) 0.71005(11) 0.99203(9) 0.0283(5) Uani 1 1 d . . . . .
H16 H 0.5581 0.7060 1.0298 0.034 Uiso 1 1 calc R U . . .
C17 C 0.46537(18) 0.70066(11) 0.96055(9) 0.0275(5) Uani 1 1 d . . . . .
H17 H 0.4032 0.6892 0.9720 0.033 Uiso 1 1 calc R U . . .
C18 C 0.48451(15) 0.71250(10) 0.90949(8) 0.0218(4) Uani 1 1 d . . . . .
H18 H 0.4380 0.7089 0.8790 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6358(2) 0.30980(13) 0.85686(11) 0.0414(7) Uani 1 1 d . . . . .
C20 C 0.5676(2) 0.33470(15) 0.88271(12) 0.0443(7) Uani 1 1 d . . . . .
H20 H 0.5009 0.3211 0.8757 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5943(3) 0.37677(19) 0.92417(14) 0.0676(12) Uani 1 1 d . . . . .
H21 H 0.5485 0.3893 0.9484 0.081 Uiso 1 1 calc R U . . .
C22 C 0.6924(3) 0.38861(16) 0.93459(11) 0.0518(8) Uani 1 1 d . . . . .
H22 H 0.7162 0.4106 0.9663 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7533(3) 0.36283(17) 0.90543(14) 0.0528(8) Uani 1 1 d . . . . .
H23 H 0.8220 0.3693 0.9148 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7273(2) 0.32528(15) 0.86764(14) 0.0508(8) Uani 1 1 d . . . . .
H24 H 0.7732 0.3090 0.8478 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6106(4) 0.26323(18) 0.81551(15) 0.0779(14) Uani 1 1 d . . . . .
H25A H 0.6334 0.2771 0.7838 0.117 Uiso 1 1 calc R U . . .
H25B H 0.5422 0.2584 0.8106 0.117 Uiso 1 1 calc R U . . .
H25C H 0.6397 0.2241 0.8254 0.117 Uiso 1 1 calc R U . . .
C26 C 0.78183(17) 0.83241(12) 0.89761(11) 0.0326(5) Uani 1 1 d . . . . .
H26A H 0.8314 0.8038 0.8905 0.049 Uiso 1 1 calc R U . . .
H26B H 0.7692 0.8285 0.9331 0.049 Uiso 1 1 calc R U . . .
H26C H 0.8022 0.8741 0.8913 0.049 Uiso 1 1 calc R U . . .
C27 C 0.70569(17) 0.81680(11) 0.78864(9) 0.0288(5) Uani 1 1 d . . . . .
H27A H 0.6491 0.8151 0.7647 0.043 Uiso 1 1 calc R U . . .
H27B H 0.7459 0.7818 0.7831 0.043 Uiso 1 1 calc R U . . .
H27C H 0.7399 0.8545 0.7833 0.043 Uiso 1 1 calc R U . . .
C28 C 0.58605(17) 0.87984(10) 0.86355(9) 0.0265(5) Uani 1 1 d . . . . .
C29 C 0.5755(2) 0.88922(13) 0.92007(11) 0.0397(6) Uani 1 1 d . . . . .
H29A H 0.5296 0.9216 0.9241 0.060 Uiso 1 1 calc R U . . .
H29B H 0.6362 0.9008 0.9377 0.060 Uiso 1 1 calc R U . . .
H29C H 0.5538 0.8513 0.9345 0.060 Uiso 1 1 calc R U . . .
C30 C 0.48987(19) 0.86496(13) 0.83593(13) 0.0425(7) Uani 1 1 d . . . . .
H30A H 0.4957 0.8603 0.7996 0.064 Uiso 1 1 calc R U . . .
H30B H 0.4460 0.8981 0.8412 0.064 Uiso 1 1 calc R U . . .
H30C H 0.4663 0.8270 0.8494 0.064 Uiso 1 1 calc R U . . .
C31 C 0.6225(2) 0.93891(12) 0.84193(12) 0.0415(7) Uani 1 1 d . . . . .
H31A H 0.6238 0.9348 0.8052 0.062 Uiso 1 1 calc R U . . .
H31B H 0.6861 0.9471 0.8576 0.062 Uiso 1 1 calc R U . . .
H31C H 0.5811 0.9726 0.8491 0.062 Uiso 1 1 calc R U . . .
C1S C 0.21926(18) 0.60285(14) 0.91816(11) 0.0356(6) Uani 1 1 d . . . . .
C2S C 0.16012(18) 0.56775(13) 0.94500(10) 0.0350(6) Uani 1 1 d . . . . .
H2S H 0.1614 0.5247 0.9422 0.042 Uiso 1 1 calc R U . . .
C3S C 0.09938(18) 0.59506(14) 0.97581(10) 0.0350(6) Uani 1 1 d . . . . .
H3S H 0.0591 0.5706 0.9938 0.042 Uiso 1 1 calc R U . . .
C4S C 0.09706(19) 0.65754(14) 0.98058(11) 0.0369(6) Uani 1 1 d . . . . .
H4S H 0.0550 0.6761 1.0015 0.044 Uiso 1 1 calc R U . . .
C5S C 0.1564(2) 0.69287(14) 0.95463(11) 0.0397(6) Uani 1 1 d . . . . .
H5S H 0.1559 0.7359 0.9581 0.048 Uiso 1 1 calc R U . . .
C6S C 0.2165(2) 0.66561(14) 0.92360(11) 0.0390(6) Uani 1 1 d . . . . .
H6S H 0.2566 0.6903 0.9057 0.047 Uiso 1 1 calc R U . . .
C7S C 0.2829(2) 0.57378(17) 0.88298(14) 0.0539(9) Uani 1 1 d . . . . .
H7SA H 0.2490 0.5690 0.8493 0.081 Uiso 1 1 calc R U . . .
H7SB H 0.3031 0.5338 0.8962 0.081 Uiso 1 1 calc R U . . .
H7SC H 0.3381 0.5997 0.8806 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N1 2.3416(18) . ?
Sm1 N2 2.4526(18) . ?
Sm1 C3 2.570(2) . ?
Sm1 C2 2.574(2) 2_656 ?
Sm1 C1 2.6141(17) . ?
Sm1 C4 2.6230(16) . ?
Sm1 C3 2.639(2) 2_656 ?
Sm1 C2 2.639(2) . ?
Sm1 C14 2.853(2) . ?
Sm1 C9 2.888(2) . ?
Sm1 C13 3.065(2) . ?
Sm1 Fe1 3.2252(11) . ?
Fe1 C11 2.034(3) . ?
Fe1 C16 2.036(2) . ?
Fe1 C17 2.037(2) . ?
Fe1 C12 2.037(3) . ?
Fe1 C10 2.046(3) . ?
Fe1 C15 2.057(2) . ?
Fe1 C18 2.071(2) . ?
Fe1 C13 2.072(2) . ?
Fe1 C9 2.146(2) . ?
Fe1 C14 2.148(2) . ?
K1 N2 2.818(2) . ?
K1 C6 3.070(3) 2_656 ?
K1 C5 3.1111(15) . ?
K1 C9 3.125(2) . ?
K1 C7 3.129(3) 2_656 ?
K1 C6 3.156(3) . ?
K1 C95 3.182(11) . ?
K1 C22 3.189(3) . ?
K1 C21 3.194(3) . ?
K1 C7 3.195(3) . ?
K1 C13 3.201(2) . ?
K1 C8 3.210(2) . ?
Si1 N1 1.7000(19) . ?
Si1 C27 1.876(3) . ?
Si1 C26 1.885(3) . ?
Si1 C28 1.907(2) . ?
Si2 N2 1.729(2) . ?
Si2 C33 1.879(4) . ?
Si2 C32 1.881(3) . ?
Si2 C34 1.894(3) . ?
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 C36 1.524(4) . ?
C34 C35 1.528(4) . ?
C34 C37 1.545(4) . ?
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 . ?
Si3 N2 1.806(3) . ?
Si3 C92 1.844(13) . ?
Si3 C90 1.889(11) . ?
Si3 C95 1.903(11) . ?
C90 C93 1.531(15) . ?
C90 C91 1.543(15) . ?
C90 C94 1.544(13) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N1 C14 1.393(3) . ?
N2 C9 1.388(3) . ?
C1 C2 1.421(3) 2_656 ?
C1 C2 1.421(3) . ?
C1 Sm1 2.6141(17) 2_656 ?
C1 H1 0.94(4) . ?
C2 C3 1.465(3) . ?
C2 Sm1 2.574(2) 2_656 ?
C2 H2 0.92(3) . ?
C3 C4 1.476(2) . ?
C3 Sm1 2.639(2) 2_656 ?
C3 H3 0.91(3) . ?
C4 C5 1.413(4) . ?
C4 C3 1.476(2) 2_656 ?
C4 Sm1 2.6229(16) 2_656 ?
C5 C6 1.442(3) 2_656 ?
C5 C6 1.442(3) . ?
C5 K1 3.1111(15) 2_656 ?
C6 C7 1.390(4) . ?
C6 K1 3.070(3) 2_656 ?
C6 H6 0.94(3) . ?
C7 C8 1.389(4) . ?
C7 K1 3.129(3) 2_656 ?
C7 H7 0.90(4) . ?
C8 C7 1.389(4) 2_656 ?
C8 K1 3.210(2) 2_656 ?
C8 H8 0.88(5) . ?
C9 C10 1.444(3) . ?
C9 C13 1.449(3) . ?
C10 C11 1.424(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.407(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.435(3) . ?
C12 H12 1.0000 . ?
C14 C15 1.439(3) . ?
C14 C18 1.447(3) . ?
C15 C16 1.426(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.418(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.431(3) . ?
C17 H17 1.0000 . ?
C18 H18 1.0000 . ?
C19 C24 1.356(5) . ?
C19 C20 1.362(4) . ?
C19 C25 1.518(5) . ?
C20 C21 1.458(6) . ?
C20 H20 1.0000 . ?
C21 C22 1.429(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.345(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.323(5) . ?
C23 H23 1.0000 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.531(4) . ?
C28 C31 1.531(3) . ?
C28 C29 1.534(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C1S C6S 1.388(4) . ?
C1S C2S 1.391(4) . ?
C1S C7S 1.508(4) . ?
C2S C3S 1.386(4) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.380(4) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.383(4) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.383(4) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 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
N1 Sm1 N2 103.56(7) . . ?
N1 Sm1 C3 128.64(6) . . ?
N2 Sm1 C3 122.08(7) . . ?
N1 Sm1 C2 102.70(7) . 2_656 ?
N2 Sm1 C2 127.85(7) . 2_656 ?
C3 Sm1 C2 68.36(6) . 2_656 ?
N1 Sm1 C1 87.53(7) . . ?
N2 Sm1 C1 159.59(5) . . ?
C3 Sm1 C1 57.81(7) . . ?
C2 Sm1 C1 31.79(5) 2_656 . ?
N1 Sm1 C4 155.32(6) . . ?
N2 Sm1 C4 100.94(7) . . ?
C3 Sm1 C4 33.01(5) . . ?
C2 Sm1 C4 58.78(6) 2_656 . ?
C1 Sm1 C4 68.22(7) . . ?
N1 Sm1 C3 134.60(6) . 2_656 ?
N2 Sm1 C3 104.38(7) . 2_656 ?
C3 Sm1 C3 57.80(8) . 2_656 ?
C2 Sm1 C3 32.60(7) 2_656 2_656 ?
C1 Sm1 C3 56.98(6) . 2_656 ?
C4 Sm1 C3 32.58(5) . 2_656 ?
N1 Sm1 C2 98.85(6) . . ?
N2 Sm1 C2 154.60(7) . . ?
C3 Sm1 C2 32.62(7) . . ?
C2 Sm1 C2 56.52(9) 2_656 . ?
C1 Sm1 C2 31.39(5) . . ?
C4 Sm1 C2 57.99(6) . . ?
C3 Sm1 C2 66.38(6) 2_656 . ?
N1 Sm1 C14 29.02(6) . . ?
N2 Sm1 C14 95.13(7) . . ?
C3 Sm1 C14 117.58(6) . . ?
C2 Sm1 C14 126.92(7) 2_656 . ?
C1 Sm1 C14 102.46(7) . . ?
C4 Sm1 C14 150.16(5) . . ?
C3 Sm1 C14 158.95(6) 2_656 . ?
C2 Sm1 C14 98.77(6) . . ?
N1 Sm1 C9 95.73(6) . . ?
N2 Sm1 C9 28.68(7) . . ?
C3 Sm1 C9 112.64(7) . . ?
C2 Sm1 C9 154.69(7) 2_656 . ?
C1 Sm1 C9 168.86(5) . . ?
C4 Sm1 C9 107.26(7) . . ?
C3 Sm1 C9 124.75(7) 2_656 . ?
C2 Sm1 C9 137.49(7) . . ?
C14 Sm1 C9 76.29(7) . . ?
N1 Sm1 C13 106.16(6) . . ?
N2 Sm1 C13 52.60(7) . . ?
C3 Sm1 C13 86.50(7) . . ?
C2 Sm1 C13 149.78(6) 2_656 . ?
C1 Sm1 C13 140.95(5) . . ?
C4 Sm1 C13 90.99(6) . . ?
C3 Sm1 C13 119.23(6) 2_656 . ?
C2 Sm1 C13 109.56(7) . . ?
C14 Sm1 C13 79.00(6) . . ?
C9 Sm1 C13 27.98(6) . . ?
N1 Sm1 Fe1 67.99(5) . . ?
N2 Sm1 Fe1 67.34(5) . . ?
C3 Sm1 Fe1 107.15(5) . . ?
C2 Sm1 Fe1 164.61(5) 2_656 . ?
C1 Sm1 Fe1 133.07(3) . . ?
C4 Sm1 Fe1 125.58(3) . . ?
C3 Sm1 Fe1 157.05(5) 2_656 . ?
C2 Sm1 Fe1 111.43(5) . . ?
C14 Sm1 Fe1 40.82(4) . . ?
C9 Sm1 Fe1 40.63(5) . . ?
C13 Sm1 Fe1 38.36(4) . . ?
C11 Fe1 C16 102.84(11) . . ?
C11 Fe1 C17 118.05(12) . . ?
C16 Fe1 C17 40.76(10) . . ?
C11 Fe1 C12 40.43(12) . . ?
C16 Fe1 C12 121.42(10) . . ?
C17 Fe1 C12 106.87(11) . . ?
C11 Fe1 C10 40.85(13) . . ?
C16 Fe1 C10 117.09(10) . . ?
C17 Fe1 C10 152.71(10) . . ?
C12 Fe1 C10 68.42(12) . . ?
C11 Fe1 C15 120.62(11) . . ?
C16 Fe1 C15 40.75(10) . . ?
C17 Fe1 C15 68.58(10) . . ?
C12 Fe1 C15 157.42(10) . . ?
C10 Fe1 C15 104.97(10) . . ?
C11 Fe1 C18 156.12(12) . . ?
C16 Fe1 C18 67.97(9) . . ?
C17 Fe1 C18 40.76(9) . . ?
C12 Fe1 C18 124.29(11) . . ?
C10 Fe1 C18 163.02(11) . . ?
C15 Fe1 C18 67.57(9) . . ?
C11 Fe1 C13 67.96(10) . . ?
C16 Fe1 C13 160.79(10) . . ?
C17 Fe1 C13 127.28(10) . . ?
C12 Fe1 C13 40.85(9) . . ?
C10 Fe1 C13 67.70(10) . . ?
C15 Fe1 C13 158.44(10) . . ?
C18 Fe1 C13 113.34(9) . . ?
C11 Fe1 C9 68.12(11) . . ?
C16 Fe1 C9 153.87(10) . . ?
C17 Fe1 C9 165.16(9) . . ?
C12 Fe1 C9 68.38(10) . . ?
C10 Fe1 C9 40.22(9) . . ?
C15 Fe1 C9 121.34(9) . . ?
C18 Fe1 C9 129.42(9) . . ?
C13 Fe1 C9 40.15(9) . . ?
C11 Fe1 C14 158.58(11) . . ?
C16 Fe1 C14 67.82(9) . . ?
C17 Fe1 C14 68.24(9) . . ?
C12 Fe1 C14 160.82(10) . . ?
C10 Fe1 C14 124.66(10) . . ?
C15 Fe1 C14 39.95(8) . . ?
C18 Fe1 C14 40.06(8) . . ?
C13 Fe1 C14 126.46(9) . . ?
C9 Fe1 C14 111.35(9) . . ?
C11 Fe1 Sm1 128.13(8) . . ?
C16 Fe1 Sm1 127.64(7) . . ?
C17 Fe1 Sm1 108.88(7) . . ?
C12 Fe1 Sm1 106.66(7) . . ?
C10 Fe1 Sm1 98.00(8) . . ?
C15 Fe1 Sm1 95.53(7) . . ?
C18 Fe1 Sm1 68.55(6) . . ?
C13 Fe1 Sm1 66.64(6) . . ?
C9 Fe1 Sm1 61.22(6) . . ?
C14 Fe1 Sm1 60.25(6) . . ?
N2 K1 C6 100.12(6) . 2_656 ?
N2 K1 C5 87.65(7) . . ?
C6 K1 C5 26.98(5) 2_656 . ?
N2 K1 C9 26.37(6) . . ?
C6 K1 C9 115.53(6) 2_656 . ?
C5 K1 C9 94.36(6) . . ?
N2 K1 C7 125.61(7) . 2_656 ?
C6 K1 C7 25.88(7) 2_656 2_656 ?
C5 K1 C7 46.61(7) . 2_656 ?
C9 K1 C7 140.44(6) . 2_656 ?
N2 K1 C6 101.54(6) . . ?
C6 K1 C6 45.98(10) 2_656 . ?
C5 K1 C6 26.60(5) . . ?
C9 K1 C6 96.77(7) . . ?
C7 K1 C6 52.44(8) 2_656 . ?
N2 K1 C95 61.93(19) . . ?
C6 K1 C95 80.4(2) 2_656 . ?
C5 K1 C95 95.4(2) . . ?
C9 K1 C95 86.65(19) . . ?
C7 K1 C95 90.6(2) 2_656 . ?
C6 K1 C95 121.9(2) . . ?
N2 K1 C22 100.71(8) . . ?
C6 K1 C22 159.16(8) 2_656 . ?
C5 K1 C22 154.18(8) . . ?
C9 K1 C22 83.68(8) . . ?
C7 K1 C22 133.50(9) 2_656 . ?
C6 K1 C22 127.89(9) . . ?
C95 K1 C22 110.1(2) . . ?
N2 K1 C21 113.56(10) . . ?
C6 K1 C21 138.86(11) 2_656 . ?
C5 K1 C21 128.83(9) . . ?
C9 K1 C21 89.75(10) . . ?
C7 K1 C21 118.08(12) 2_656 . ?
C6 K1 C21 102.26(10) . . ?
C95 K1 C21 135.8(2) . . ?
C22 K1 C21 25.87(10) . . ?
N2 K1 C7 126.60(7) . . ?
C6 K1 C7 52.57(8) 2_656 . ?
C5 K1 C7 46.07(7) . . ?
C9 K1 C7 117.49(8) . . ?
C7 K1 C7 44.12(14) 2_656 . ?
C6 K1 C7 25.27(7) . . ?
C95 K1 C7 132.4(2) . . ?
C22 K1 C7 112.64(9) . . ?
C21 K1 C7 87.52(11) . . ?
N2 K1 C13 48.69(6) . . ?
C6 K1 C13 107.39(6) 2_656 . ?
C5 K1 C13 81.17(6) . . ?
C9 K1 C13 26.45(6) . . ?
C7 K1 C13 125.84(7) 2_656 . ?
C6 K1 C13 74.72(7) . . ?
C95 K1 C13 110.58(19) . . ?
C22 K1 C13 86.15(9) . . ?
C21 K1 C13 80.53(9) . . ?
C7 K1 C13 92.17(8) . . ?
N2 K1 C8 141.88(8) . . ?
C6 K1 C8 45.54(8) 2_656 . ?
C5 K1 C8 54.25(8) . . ?
C9 K1 C8 141.47(7) . . ?
C7 K1 C8 25.27(8) 2_656 . ?
C6 K1 C8 44.95(7) . . ?
C95 K1 C8 115.10(19) . . ?
C22 K1 C8 114.36(9) . . ?
C21 K1 C8 94.31(11) . . ?
C7 K1 C8 25.04(7) . . ?
C13 K1 C8 117.05(6) . . ?
N1 Si1 C27 108.40(10) . . ?
N1 Si1 C26 114.05(11) . . ?
C27 Si1 C26 106.13(12) . . ?
N1 Si1 C28 112.42(10) . . ?
C27 Si1 C28 108.78(11) . . ?
C26 Si1 C28 106.78(12) . . ?
N2 Si2 C33 110.70(13) . . ?
N2 Si2 C32 114.97(12) . . ?
C33 Si2 C32 107.63(15) . . ?
N2 Si2 C34 105.96(12) . . ?
C33 Si2 C34 108.77(14) . . ?
C32 Si2 C34 108.66(14) . . ?
N2 Si2 K1 40.71(7) . . ?
C33 Si2 K1 78.59(11) . . ?
C32 Si2 K1 152.10(10) . . ?
C34 Si2 K1 94.18(10) . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 108.5(3) . . ?
C36 C34 C37 108.2(3) . . ?
C35 C34 C37 109.5(2) . . ?
C36 C34 Si2 111.2(2) . . ?
C35 C34 Si2 111.0(2) . . ?
C37 C34 Si2 108.4(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 Si3 C92 111.8(4) . . ?
N2 Si3 C90 111.6(3) . . ?
C92 Si3 C90 106.9(5) . . ?
N2 Si3 C95 113.5(3) . . ?
C92 Si3 C95 102.7(5) . . ?
C90 Si3 C95 109.8(5) . . ?
N2 Si3 K1 56.54(10) . . ?
C92 Si3 K1 92.1(4) . . ?
C90 Si3 K1 160.8(3) . . ?
C95 Si3 K1 67.6(3) . . ?
C93 C90 C91 107.9(8) . . ?
C93 C90 C94 108.9(9) . . ?
C91 C90 C94 110.1(8) . . ?
C93 C90 Si3 111.5(7) . . ?
C91 C90 Si3 108.4(7) . . ?
C94 C90 Si3 110.1(7) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si3 C92 H92A 109.5 . . ?
Si3 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
Si3 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si3 C95 K1 78.8(4) . . ?
Si3 C95 H95A 109.5 . . ?
K1 C95 H95A 148.6 . . ?
Si3 C95 H95B 109.5 . . ?
K1 C95 H95B 95.1 . . ?
H95A C95 H95B 109.5 . . ?
Si3 C95 H95C 109.5 . . ?
K1 C95 H95C 41.6 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C14 N1 Si1 123.99(14) . . ?
C14 N1 Sm1 96.31(12) . . ?
Si1 N1 Sm1 139.22(10) . . ?
C9 N2 Si2 114.84(15) . . ?
C9 N2 Si3 135.33(18) . . ?
C9 N2 Sm1 93.37(13) . . ?
Si2 N2 Sm1 126.34(10) . . ?
Si3 N2 Sm1 128.22(14) . . ?
C9 N2 K1 89.26(13) . . ?
Si2 N2 K1 115.70(9) . . ?
Si3 N2 K1 91.14(12) . . ?
Sm1 N2 K1 108.90(7) . . ?
C2 C1 C2 120.6(3) 2_656 . ?
C2 C1 Sm1 75.28(11) 2_656 2_656 ?
C2 C1 Sm1 72.56(11) . 2_656 ?
C2 C1 Sm1 72.56(11) 2_656 . ?
C2 C1 Sm1 75.28(11) . . ?
Sm1 C1 Sm1 112.06(11) 2_656 . ?
C2 C1 H1 119.71(13) 2_656 . ?
C2 C1 H1 119.71(13) . . ?
Sm1 C1 H1 123.97(6) 2_656 . ?
Sm1 C1 H1 123.97(5) . . ?
C1 C2 C3 120.52(19) . . ?
C1 C2 Sm1 75.65(10) . 2_656 ?
C3 C2 Sm1 76.14(12) . 2_656 ?
C1 C2 Sm1 73.33(10) . . ?
C3 C2 Sm1 71.08(11) . . ?
Sm1 C2 Sm1 112.54(8) 2_656 . ?
C1 C2 H2 120.5(18) . . ?
C3 C2 H2 118.7(18) . . ?
Sm1 C2 H2 125.1(17) 2_656 . ?
Sm1 C2 H2 122.3(17) . . ?
C2 C3 C4 120.34(19) . . ?
C2 C3 Sm1 76.30(11) . . ?
C4 C3 Sm1 75.48(9) . . ?
C2 C3 Sm1 71.26(12) . 2_656 ?
C4 C3 Sm1 73.11(9) . 2_656 ?
Sm1 C3 Sm1 112.69(7) . 2_656 ?
C2 C3 H3 119.3(18) . . ?
C4 C3 H3 118.7(18) . . ?
Sm1 C3 H3 132.1(18) . . ?
Sm1 C3 H3 115.3(18) 2_656 . ?
C5 C4 C3 121.45(12) . 2_656 ?
C5 C4 C3 121.46(12) . . ?
C3 C4 C3 117.1(2) 2_656 . ?
C5 C4 Sm1 124.25(5) . 2_656 ?
C3 C4 Sm1 71.52(10) 2_656 2_656 ?
C3 C4 Sm1 74.31(11) . 2_656 ?
C5 C4 Sm1 124.25(5) . . ?
C3 C4 Sm1 74.32(11) 2_656 . ?
C3 C4 Sm1 71.51(10) . . ?
Sm1 C4 Sm1 111.49(10) 2_656 . ?
C4 C5 C6 122.50(15) . 2_656 ?
C4 C5 C6 122.50(15) . . ?
C6 C5 C6 115.0(3) 2_656 . ?
C4 C5 K1 115.38(5) . . ?
C6 C5 K1 74.92(11) 2_656 . ?
C6 C5 K1 78.43(12) . . ?
C4 C5 K1 115.38(5) . 2_656 ?
C6 C5 K1 78.43(12) 2_656 2_656 ?
C6 C5 K1 74.92(11) . 2_656 ?
K1 C5 K1 129.23(10) . 2_656 ?
C7 C6 C5 121.3(3) . . ?
C7 C6 K1 79.45(16) . 2_656 ?
C5 C6 K1 78.10(11) . 2_656 ?
C7 C6 K1 78.96(17) . . ?
C5 C6 K1 74.97(11) . . ?
K1 C6 K1 129.09(10) 2_656 . ?
C7 C6 H6 120.1(19) . . ?
C5 C6 H6 118.6(19) . . ?
K1 C6 H6 112.5(18) 2_656 . ?
K1 C6 H6 118.3(18) . . ?
C8 C7 C6 122.3(3) . . ?
C8 C7 K1 80.60(15) . 2_656 ?
C6 C7 K1 74.67(15) . 2_656 ?
C8 C7 K1 78.05(15) . . ?
C6 C7 K1 75.78(15) . . ?
K1 C7 K1 125.45(11) 2_656 . ?
C8 C7 H7 121(2) . . ?
C6 C7 H7 117(2) . . ?
K1 C7 H7 114(2) 2_656 . ?
K1 C7 H7 120(2) . . ?
C7 C8 C7 117.6(4) 2_656 . ?
C7 C8 K1 76.91(15) 2_656 2_656 ?
C7 C8 K1 74.14(15) . 2_656 ?
C7 C8 K1 74.13(15) 2_656 . ?
C7 C8 K1 76.91(15) . . ?
K1 C8 K1 122.27(13) 2_656 . ?
C7 C8 H8 121.18(19) 2_656 . ?
C7 C8 H8 121.18(18) . . ?
K1 C8 H8 118.87(6) 2_656 . ?
K1 C8 H8 118.87(7) . . ?
N2 C9 C10 131.1(2) . . ?
N2 C9 C13 124.0(2) . . ?
C10 C9 C13 104.9(2) . . ?
N2 C9 Fe1 129.47(15) . . ?
C10 C9 Fe1 66.16(14) . . ?
C13 C9 Fe1 67.18(13) . . ?
N2 C9 Sm1 57.96(11) . . ?
C10 C9 Sm1 135.92(15) . . ?
C13 C9 Sm1 82.80(13) . . ?
Fe1 C9 Sm1 78.14(7) . . ?
N2 C9 K1 64.36(12) . . ?
C10 C9 K1 132.96(15) . . ?
C13 C9 K1 79.71(12) . . ?
Fe1 C9 K1 146.08(10) . . ?
Sm1 C9 K1 91.02(7) . . ?
C11 C10 C9 109.5(2) . . ?
C11 C10 Fe1 69.12(16) . . ?
C9 C10 Fe1 73.62(13) . . ?
C11 C10 H10 125.2 . . ?
C9 C10 H10 125.2 . . ?
Fe1 C10 H10 125.2 . . ?
C12 C11 C10 108.4(2) . . ?
C12 C11 Fe1 69.91(15) . . ?
C10 C11 Fe1 70.03(14) . . ?
C12 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
Fe1 C11 H11 125.8 . . ?
C11 C12 C13 107.7(2) . . ?
C11 C12 Fe1 69.66(15) . . ?
C13 C12 Fe1 70.87(13) . . ?
C11 C12 H12 126.1 . . ?
C13 C12 H12 126.1 . . ?
Fe1 C12 H12 126.1 . . ?
C12 C13 C9 109.3(2) . . ?
C12 C13 Fe1 68.28(13) . . ?
C9 C13 Fe1 72.68(13) . . ?
C12 C13 Sm1 141.36(16) . . ?
C9 C13 Sm1 69.22(12) . . ?
Fe1 C13 Sm1 75.01(7) . . ?
C12 C13 K1 131.35(16) . . ?
C9 C13 K1 73.84(13) . . ?
Fe1 C13 K1 145.70(10) . . ?
Sm1 C13 K1 86.46(6) . . ?
N1 C14 C15 129.4(2) . . ?
N1 C14 C18 125.11(18) . . ?
C15 C14 C18 105.39(19) . . ?
N1 C14 Fe1 127.82(14) . . ?
C15 C14 Fe1 66.63(12) . . ?
C18 C14 Fe1 67.09(12) . . ?
N1 C14 Sm1 54.66(10) . . ?
C15 C14 Sm1 133.97(15) . . ?
C18 C14 Sm1 87.02(12) . . ?
Fe1 C14 Sm1 78.93(6) . . ?
C16 C15 C14 109.3(2) . . ?
C16 C15 Fe1 68.82(13) . . ?
C14 C15 Fe1 73.42(12) . . ?
C16 C15 H15 125.4 . . ?
C14 C15 H15 125.4 . . ?
Fe1 C15 H15 125.4 . . ?
C17 C16 C15 108.4(2) . . ?
C17 C16 Fe1 69.64(13) . . ?
C15 C16 Fe1 70.43(13) . . ?
C17 C16 H16 125.8 . . ?
C15 C16 H16 125.8 . . ?
Fe1 C16 H16 125.8 . . ?
C16 C17 C18 107.4(2) . . ?
C16 C17 Fe1 69.60(14) . . ?
C18 C17 Fe1 70.91(13) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
Fe1 C17 H17 126.3 . . ?
C17 C18 C14 109.4(2) . . ?
C17 C18 Fe1 68.33(13) . . ?
C14 C18 Fe1 72.84(12) . . ?
C17 C18 H18 125.3 . . ?
C14 C18 H18 125.3 . . ?
Fe1 C18 H18 125.3 . . ?
C24 C19 C20 121.2(3) . . ?
C24 C19 C25 118.6(4) . . ?
C20 C19 C25 120.2(4) . . ?
C24 C19 K1 76.29(18) . . ?
C20 C19 K1 73.96(17) . . ?
C25 C19 K1 122.2(2) . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 K1 82.83(17) . . ?
C21 C20 K1 72.27(18) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
K1 C20 H20 120.3 . . ?
C22 C21 C20 116.2(3) . . ?
C22 C21 K1 76.87(18) . . ?
C20 C21 K1 81.95(17) . . ?
C22 C21 H21 121.2 . . ?
C20 C21 H21 121.2 . . ?
K1 C21 H21 121.2 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 K1 80.99(19) . . ?
C21 C22 K1 77.26(18) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
K1 C22 H22 119.9 . . ?
C24 C23 C22 123.2(4) . . ?
C24 C23 K1 83.3(2) . . ?
C22 C23 K1 74.97(19) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
K1 C23 H23 118.3 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 K1 73.7(2) . . ?
C19 C24 K1 80.73(18) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
K1 C24 H24 116.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C31 109.0(2) . . ?
C30 C28 C29 109.0(2) . . ?
C31 C28 C29 108.7(2) . . ?
C30 C28 Si1 110.07(17) . . ?
C31 C28 Si1 110.11(18) . . ?
C29 C28 Si1 109.84(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C6S C1S C2S 118.2(3) . . ?
C6S C1S C7S 120.7(3) . . ?
C2S C1S C7S 121.1(3) . . ?
C3S C2S C1S 120.6(3) . . ?
C3S C2S H2S 119.7 . . ?
C1S C2S H2S 119.7 . . ?
C4S C3S C2S 120.5(3) . . ?
C4S C3S H3S 119.8 . . ?
C2S C3S H3S 119.8 . . ?
C3S C4S C5S 119.5(3) . . ?
C3S C4S H4S 120.3 . . ?
C5S C4S H4S 120.3 . . ?
C4S C5S C6S 120.0(3) . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 121.2(3) . . ?
C5S C6S H6S 119.4 . . ?
C1S C6S H6S 119.4 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_refine_diff_density_max         1.593
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-4


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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2012146'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;Peking University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        (NNTBS)Yb(THF)3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H62 Fe N2 O3 Si2 Yb'
_chemical_formula_weight         831.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.9723(2)
_cell_length_b                   15.8539(2)
_cell_length_c                   16.9858(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3762.62(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    36854
_cell_measurement_theta_min      2.2780
_cell_measurement_theta_max      29.3800

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.953
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.71535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50496
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8608
_reflns_number_gt                8382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+0.6298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3655 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8608
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0399
_refine_ls_wR_factor_gt          0.0397
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.42698(2) 0.51276(2) 0.47968(2) 0.01803(4) Uani 1 1 d . . . . .
Fe1 Fe 0.37050(3) 0.34423(3) 0.36016(3) 0.01951(10) Uani 1 1 d . . . . .
Si1 Si 0.16348(6) 0.53996(5) 0.48490(6) 0.02006(17) Uani 1 1 d . . . . .
Si2 Si 0.67723(6) 0.47157(6) 0.40688(5) 0.02183(19) Uani 1 1 d . . . . .
O1 O 0.40632(18) 0.64433(14) 0.40550(14) 0.0291(6) Uani 1 1 d . . . . .
O2 O 0.45980(19) 0.62359(16) 0.57973(14) 0.0341(6) Uani 1 1 d . . . . .
O3 O 0.45938(17) 0.42725(16) 0.59795(14) 0.0297(6) Uani 1 1 d . . . . .
N1 N 0.26447(17) 0.48287(17) 0.47077(15) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.55672(18) 0.45837(17) 0.40974(15) 0.0214(6) Uani 1 1 d . . . . .
C1 C 0.2618(2) 0.4080(2) 0.42828(19) 0.0216(7) Uani 1 1 d . . . . .
C2 C 0.2839(2) 0.3250(2) 0.4572(2) 0.0298(8) Uani 1 1 d . . . . .
H2 H 0.3061 0.3127 0.5075 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2668(3) 0.2649(3) 0.3971(3) 0.0422(10) Uani 1 1 d . . . . .
H3 H 0.2736 0.2068 0.4018 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2376(3) 0.3085(3) 0.3294(3) 0.0408(10) Uani 1 1 d . . . . .
H4 H 0.2215 0.2841 0.2814 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2369(2) 0.3962(2) 0.3468(2) 0.0313(8) Uani 1 1 d . . . . .
H5 H 0.2226 0.4390 0.3113 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5144(2) 0.3956(2) 0.36353(19) 0.0202(6) Uani 1 1 d . . . . .
C7 C 0.5097(2) 0.3069(2) 0.3803(2) 0.0249(7) Uani 1 1 d . . . . .
H7 H 0.5307 0.2815 0.4265 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4681(2) 0.2639(2) 0.3154(2) 0.0298(8) Uani 1 1 d . . . . .
H8 H 0.4595 0.2059 0.3110 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4421(3) 0.3251(2) 0.25857(19) 0.0307(8) Uani 1 1 d . . . . .
H9 H 0.4135 0.3145 0.2102 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4676(2) 0.4058(2) 0.28862(19) 0.0257(7) Uani 1 1 d . . . . .
H10 H 0.4559 0.4570 0.2638 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1965(3) 0.6361(2) 0.5435(2) 0.0367(9) Uani 1 1 d . . . . .
H11A H 0.2079 0.6203 0.5972 0.055 Uiso 1 1 calc R U . . .
H11B H 0.1450 0.6762 0.5414 0.055 Uiso 1 1 calc R U . . .
H11C H 0.2533 0.6610 0.5218 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1046(3) 0.5784(3) 0.3912(2) 0.0368(9) Uani 1 1 d . . . . .
H12A H 0.1496 0.6113 0.3614 0.055 Uiso 1 1 calc R U . . .
H12B H 0.0502 0.6126 0.4042 0.055 Uiso 1 1 calc R U . . .
H12C H 0.0842 0.5309 0.3605 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1114(3) 0.4384(3) 0.6144(2) 0.0380(9) Uani 1 1 d . . . . .
H13A H 0.1563 0.3960 0.5980 0.057 Uiso 1 1 calc R U . . .
H13B H 0.0619 0.4127 0.6455 0.057 Uiso 1 1 calc R U . . .
H13C H 0.1440 0.4801 0.6454 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0670(2) 0.4802(2) 0.54193(18) 0.0244(6) Uani 1 1 d . . . . .
C15 C -0.0126(2) 0.5403(2) 0.5688(2) 0.0331(8) Uani 1 1 d . . . . .
H15A H 0.0137 0.5820 0.6036 0.050 Uiso 1 1 calc R U . . .
H15B H -0.0611 0.5088 0.5960 0.050 Uiso 1 1 calc R U . . .
H15C H -0.0402 0.5675 0.5238 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0230(3) 0.4103(2) 0.4901(2) 0.0381(9) Uani 1 1 d . . . . .
H16A H -0.0065 0.4353 0.4447 0.057 Uiso 1 1 calc R U . . .
H16B H -0.0243 0.3800 0.5198 0.057 Uiso 1 1 calc R U . . .
H16C H 0.0724 0.3721 0.4736 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7224(3) 0.5036(3) 0.5065(2) 0.0486(11) Uani 1 1 d . . . . .
H17A H 0.6883 0.5526 0.5241 0.073 Uiso 1 1 calc R U . . .
H17B H 0.7895 0.5162 0.5032 0.073 Uiso 1 1 calc R U . . .
H17C H 0.7126 0.4582 0.5431 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7426(3) 0.3722(3) 0.3788(3) 0.0495(12) Uani 1 1 d . . . . .
H18A H 0.7274 0.3283 0.4158 0.074 Uiso 1 1 calc R U . . .
H18B H 0.8103 0.3824 0.3795 0.074 Uiso 1 1 calc R U . . .
H18C H 0.7234 0.3551 0.3270 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7181(2) 0.5566(3) 0.3347(2) 0.0332(8) Uani 1 1 d . . . . .
C20 C 0.6741(3) 0.6416(3) 0.3592(3) 0.0591(14) Uani 1 1 d . . . . .
H20A H 0.6057 0.6364 0.3613 0.089 Uiso 1 1 calc R U . . .
H20B H 0.6912 0.6840 0.3214 0.089 Uiso 1 1 calc R U . . .
H20C H 0.6979 0.6574 0.4101 0.089 Uiso 1 1 calc R U . . .
C21 C 0.8273(3) 0.5674(3) 0.3347(3) 0.0505(12) Uani 1 1 d . . . . .
H21A H 0.8488 0.5797 0.3871 0.076 Uiso 1 1 calc R U . . .
H21B H 0.8446 0.6129 0.3003 0.076 Uiso 1 1 calc R U . . .
H21C H 0.8568 0.5162 0.3167 0.076 Uiso 1 1 calc R U . . .
C22 C 0.6849(3) 0.5356(4) 0.2517(2) 0.0627(15) Uani 1 1 d . . . . .
H22A H 0.7077 0.4806 0.2373 0.094 Uiso 1 1 calc R U . . .
H22B H 0.7099 0.5767 0.2156 0.094 Uiso 1 1 calc R U . . .
H22C H 0.6163 0.5363 0.2498 0.094 Uiso 1 1 calc R U . . .
C23 C 0.4135(3) 0.7334(2) 0.4176(2) 0.0370(9) Uani 1 1 d . . . . .
H23A H 0.4760 0.7538 0.4017 0.044 Uiso 1 1 calc R U . . .
H23B H 0.4035 0.7473 0.4726 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3363(3) 0.7715(3) 0.3672(3) 0.0568(13) Uani 1 1 d . . . . .
H24A H 0.2769 0.7767 0.3965 0.068 Uiso 1 1 calc R U . . .
H24B H 0.3551 0.8269 0.3485 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3250(3) 0.7110(3) 0.2997(2) 0.0429(10) Uani 1 1 d . . . . .
H25A H 0.3517 0.7347 0.2518 0.051 Uiso 1 1 calc R U . . .
H25B H 0.2580 0.6982 0.2909 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3794(3) 0.6324(3) 0.3240(2) 0.0375(9) Uani 1 1 d . . . . .
H26A H 0.3392 0.5828 0.3185 0.045 Uiso 1 1 calc R U . . .
H26B H 0.4358 0.6251 0.2915 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4187(3) 0.6232(3) 0.6571(2) 0.0425(10) Uani 1 1 d . . . . .
H27A H 0.3712 0.5789 0.6619 0.051 Uiso 1 1 calc R U . . .
H27B H 0.3885 0.6770 0.6685 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5022(3) 0.6075(3) 0.7125(2) 0.0521(12) Uani 1 1 d . . . . .
H28A H 0.5074 0.5481 0.7254 0.063 Uiso 1 1 calc R U . . .
H28B H 0.4949 0.6395 0.7608 0.063 Uiso 1 1 calc R U . . .
C29 C 0.5895(4) 0.6371(4) 0.6666(3) 0.0638(15) Uani 1 1 d . . . . .
H29A H 0.6218 0.6826 0.6940 0.077 Uiso 1 1 calc R U . . .
H29B H 0.6343 0.5912 0.6586 0.077 Uiso 1 1 calc R U . . .
C30 C 0.5492(3) 0.6673(3) 0.5891(3) 0.0545(13) Uani 1 1 d . . . . .
H30A H 0.5391 0.7279 0.5902 0.065 Uiso 1 1 calc R U . . .
H30B H 0.5925 0.6539 0.5463 0.065 Uiso 1 1 calc R U . . .
C31 C 0.3883(3) 0.3981(3) 0.6530(2) 0.0400(10) Uani 1 1 d . . . . .
H31A H 0.3254 0.3982 0.6289 0.048 Uiso 1 1 calc R U . . .
H31B H 0.3867 0.4343 0.6991 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4167(4) 0.3094(3) 0.6760(3) 0.0523(12) Uani 1 1 d . . . . .
H32A H 0.4367 0.3073 0.7306 0.063 Uiso 1 1 calc R U . . .
H32B H 0.3636 0.2707 0.6686 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4971(4) 0.2875(3) 0.6231(3) 0.0627(15) Uani 1 1 d . . . . .
H33A H 0.4743 0.2586 0.5764 0.075 Uiso 1 1 calc R U . . .
H33B H 0.5432 0.2519 0.6498 0.075 Uiso 1 1 calc R U . . .
C34 C 0.5402(3) 0.3712(3) 0.6023(3) 0.0397(10) Uani 1 1 d . . . . .
H34A H 0.5850 0.3895 0.6425 0.048 Uiso 1 1 calc R U . . .
H34B H 0.5733 0.3683 0.5522 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.325(2) . ?
Yb1 N2 2.333(2) . ?
Yb1 O1 2.454(2) . ?
Yb1 O3 2.465(2) . ?
Yb1 O2 2.487(2) . ?
Yb1 C6 2.972(3) . ?
Yb1 C1 2.974(3) . ?
Yb1 Fe1 3.4471(5) . ?
Fe1 C4 2.011(4) . ?
Fe1 C8 2.015(3) . ?
Fe1 C9 2.018(3) . ?
Fe1 C3 2.019(4) . ?
Fe1 C5 2.053(3) . ?
Fe1 C7 2.062(3) . ?
Fe1 C10 2.066(3) . ?
Fe1 C2 2.067(3) . ?
Fe1 C1 2.160(3) . ?
Fe1 C6 2.170(3) . ?
Si1 N1 1.693(3) . ?
Si1 C11 1.878(4) . ?
Si1 C12 1.892(4) . ?
Si1 C14 1.911(3) . ?
Si2 N2 1.697(3) . ?
Si2 C17 1.876(4) . ?
Si2 C18 1.882(4) . ?
Si2 C19 1.910(4) . ?
O1 C23 1.430(4) . ?
O1 C26 1.447(4) . ?
O2 C27 1.434(4) . ?
O2 C30 1.438(5) . ?
O3 C34 1.439(4) . ?
O3 C31 1.441(4) . ?
N1 C1 1.390(4) . ?
N2 C6 1.398(4) . ?
C1 C2 1.438(5) . ?
C1 C5 1.439(5) . ?
C2 C3 1.416(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.402(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.422(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.438(5) . ?
C6 C10 1.439(5) . ?
C7 C8 1.420(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.422(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.531(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.533(4) . ?
C14 C16 1.543(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C22 1.521(6) . ?
C19 C20 1.538(6) . ?
C19 C21 1.536(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.505(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.503(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.518(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.520(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.522(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.509(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.512(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.479(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.500(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 N2 130.59(9) . . ?
N1 Yb1 O1 91.43(9) . . ?
N2 Yb1 O1 98.29(9) . . ?
N1 Yb1 O3 96.91(8) . . ?
N2 Yb1 O3 93.96(8) . . ?
O1 Yb1 O3 155.14(8) . . ?
N1 Yb1 O2 111.63(9) . . ?
N2 Yb1 O2 117.77(9) . . ?
O1 Yb1 O2 76.82(8) . . ?
O3 Yb1 O2 78.33(8) . . ?
N1 Yb1 C6 103.34(9) . . ?
N2 Yb1 C6 27.33(9) . . ?
O1 Yb1 C6 103.80(8) . . ?
O3 Yb1 C6 97.01(9) . . ?
O2 Yb1 C6 145.02(9) . . ?
N1 Yb1 C1 27.02(8) . . ?
N2 Yb1 C1 104.30(9) . . ?
O1 Yb1 C1 103.46(9) . . ?
O3 Yb1 C1 94.28(9) . . ?
O2 Yb1 C1 137.57(8) . . ?
C6 Yb1 C1 76.99(8) . . ?
N1 Yb1 Fe1 65.17(6) . . ?
N2 Yb1 Fe1 65.89(6) . . ?
O1 Yb1 Fe1 109.24(6) . . ?
O3 Yb1 Fe1 95.49(6) . . ?
O2 Yb1 Fe1 172.84(6) . . ?
C6 Yb1 Fe1 38.63(6) . . ?
C1 Yb1 Fe1 38.43(6) . . ?
C4 Fe1 C8 110.41(15) . . ?
C4 Fe1 C9 101.17(15) . . ?
C8 Fe1 C9 41.10(15) . . ?
C4 Fe1 C3 40.71(18) . . ?
C8 Fe1 C3 102.13(15) . . ?
C9 Fe1 C3 121.92(16) . . ?
C4 Fe1 C5 40.94(15) . . ?
C8 Fe1 C5 145.81(15) . . ?
C9 Fe1 C5 114.62(15) . . ?
C3 Fe1 C5 68.36(17) . . ?
C4 Fe1 C7 146.43(15) . . ?
C8 Fe1 C7 40.75(14) . . ?
C9 Fe1 C7 68.33(14) . . ?
C3 Fe1 C7 116.54(16) . . ?
C5 Fe1 C7 172.49(14) . . ?
C4 Fe1 C10 125.94(17) . . ?
C8 Fe1 C10 68.39(14) . . ?
C9 Fe1 C10 40.73(14) . . ?
C3 Fe1 C10 161.52(16) . . ?
C5 Fe1 C10 110.04(15) . . ?
C7 Fe1 C10 67.28(13) . . ?
C4 Fe1 C2 67.96(16) . . ?
C8 Fe1 C2 127.16(15) . . ?
C9 Fe1 C2 161.81(14) . . ?
C3 Fe1 C2 40.52(15) . . ?
C5 Fe1 C2 67.36(15) . . ?
C7 Fe1 C2 112.19(14) . . ?
C10 Fe1 C2 157.35(14) . . ?
C4 Fe1 C1 67.78(13) . . ?
C8 Fe1 C1 166.84(14) . . ?
C9 Fe1 C1 151.29(14) . . ?
C3 Fe1 C1 67.66(14) . . ?
C5 Fe1 C1 39.86(13) . . ?
C7 Fe1 C1 135.14(13) . . ?
C10 Fe1 C1 123.76(13) . . ?
C2 Fe1 C1 39.69(13) . . ?
C4 Fe1 C6 165.56(16) . . ?
C8 Fe1 C6 67.68(13) . . ?
C9 Fe1 C6 67.63(13) . . ?
C3 Fe1 C6 152.98(17) . . ?
C5 Fe1 C6 134.00(14) . . ?
C7 Fe1 C6 39.62(12) . . ?
C10 Fe1 C6 39.63(12) . . ?
C2 Fe1 C6 125.22(13) . . ?
C1 Fe1 C6 117.48(12) . . ?
C4 Fe1 Yb1 125.67(11) . . ?
C8 Fe1 Yb1 123.86(10) . . ?
C9 Fe1 Yb1 120.43(10) . . ?
C3 Fe1 Yb1 117.63(12) . . ?
C5 Fe1 Yb1 87.85(10) . . ?
C7 Fe1 Yb1 84.79(10) . . ?
C10 Fe1 Yb1 80.22(9) . . ?
C2 Fe1 Yb1 77.22(10) . . ?
C1 Fe1 Yb1 58.86(8) . . ?
C6 Fe1 Yb1 58.75(8) . . ?
N1 Si1 C11 107.72(15) . . ?
N1 Si1 C12 114.53(15) . . ?
C11 Si1 C12 106.90(19) . . ?
N1 Si1 C14 113.25(14) . . ?
C11 Si1 C14 107.86(16) . . ?
C12 Si1 C14 106.22(15) . . ?
N2 Si2 C17 109.97(16) . . ?
N2 Si2 C18 112.66(16) . . ?
C17 Si2 C18 106.9(2) . . ?
N2 Si2 C19 113.69(15) . . ?
C17 Si2 C19 106.70(18) . . ?
C18 Si2 C19 106.49(19) . . ?
C23 O1 C26 106.6(3) . . ?
C23 O1 Yb1 139.2(2) . . ?
C26 O1 Yb1 114.2(2) . . ?
C27 O2 C30 104.4(3) . . ?
C27 O2 Yb1 123.3(2) . . ?
C30 O2 Yb1 125.2(3) . . ?
C34 O3 C31 108.0(3) . . ?
C34 O3 Yb1 121.7(2) . . ?
C31 O3 Yb1 125.4(2) . . ?
C1 N1 Si1 120.5(2) . . ?
C1 N1 Yb1 103.53(18) . . ?
Si1 N1 Yb1 134.09(14) . . ?
C6 N2 Si2 119.4(2) . . ?
C6 N2 Yb1 102.70(18) . . ?
Si2 N2 Yb1 137.72(14) . . ?
N1 C1 C2 126.8(3) . . ?
N1 C1 C5 128.1(3) . . ?
C2 C1 C5 105.1(3) . . ?
N1 C1 Fe1 131.2(2) . . ?
C2 C1 Fe1 66.65(18) . . ?
C5 C1 Fe1 66.05(18) . . ?
N1 C1 Yb1 49.45(14) . . ?
C2 C1 Yb1 104.1(2) . . ?
C5 C1 Yb1 122.9(2) . . ?
Fe1 C1 Yb1 82.71(9) . . ?
C3 C2 C1 109.5(3) . . ?
C3 C2 Fe1 67.9(2) . . ?
C1 C2 Fe1 73.66(19) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
Fe1 C2 H2 124.7 . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 69.3(2) . . ?
C2 C3 Fe1 71.6(2) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 124.7 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Fe1 70.0(2) . . ?
C5 C4 Fe1 71.1(2) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 124.6 . . ?
C4 C5 C1 109.0(4) . . ?
C4 C5 Fe1 67.9(2) . . ?
C1 C5 Fe1 74.09(19) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe1 C5 H5 124.0 . . ?
N2 C6 C7 127.2(3) . . ?
N2 C6 C10 127.5(3) . . ?
C7 C6 C10 105.3(3) . . ?
N2 C6 Fe1 132.4(2) . . ?
C7 C6 Fe1 66.14(18) . . ?
C10 C6 Fe1 66.31(18) . . ?
N2 C6 Yb1 49.97(14) . . ?
C7 C6 Yb1 117.5(2) . . ?
C10 C6 Yb1 109.3(2) . . ?
Fe1 C6 Yb1 82.62(9) . . ?
C8 C7 C6 109.5(3) . . ?
C8 C7 Fe1 67.86(19) . . ?
C6 C7 Fe1 74.25(18) . . ?
C8 C7 H7 125.2 . . ?
C6 C7 H7 125.2 . . ?
Fe1 C7 H7 124.2 . . ?
C9 C8 C7 107.8(3) . . ?
C9 C8 Fe1 69.55(19) . . ?
C7 C8 Fe1 71.39(19) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 124.6 . . ?
C8 C9 C10 107.9(3) . . ?
C8 C9 Fe1 69.35(19) . . ?
C10 C9 Fe1 71.47(19) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 124.7 . . ?
C9 C10 C6 109.3(3) . . ?
C9 C10 Fe1 67.80(19) . . ?
C6 C10 Fe1 74.06(18) . . ?
C9 C10 H10 125.3 . . ?
C6 C10 H10 125.3 . . ?
Fe1 C10 H10 124.3 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13 C14 C15 108.9(3) . . ?
C13 C14 C16 108.0(3) . . ?
C15 C14 C16 109.1(3) . . ?
C13 C14 Si1 109.7(2) . . ?
C15 C14 Si1 110.8(2) . . ?
C16 C14 Si1 110.4(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 108.7(4) . . ?
C22 C19 C21 109.1(3) . . ?
C20 C19 C21 107.5(4) . . ?
C22 C19 Si2 110.5(3) . . ?
C20 C19 Si2 109.0(3) . . ?
C21 C19 Si2 112.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 105.3(3) . . ?
O1 C23 H23A 110.7 . . ?
C24 C23 H23A 110.7 . . ?
O1 C23 H23B 110.7 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
C25 C24 C23 104.6(4) . . ?
C25 C24 H24A 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C24 C25 C26 105.3(3) . . ?
C24 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
O1 C26 C25 106.4(3) . . ?
O1 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O1 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O2 C27 C28 105.1(3) . . ?
O2 C27 H27A 110.7 . . ?
C28 C27 H27A 110.7 . . ?
O2 C27 H27B 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C27 C28 C29 104.3(4) . . ?
C27 C28 H28A 110.9 . . ?
C29 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
C29 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
C30 C29 C28 104.2(4) . . ?
C30 C29 H29A 110.9 . . ?
C28 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
O2 C30 C29 105.5(4) . . ?
O2 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
O2 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.8 . . ?
O3 C31 C32 106.6(3) . . ?
O3 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
O3 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C33 C32 C31 105.1(3) . . ?
C33 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C32 C33 C34 103.9(4) . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
C34 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
O3 C34 C33 104.1(3) . . ?
O3 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
O3 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Si1 N1 C1 -179.4(2) . . . . ?
C12 Si1 N1 C1 -60.7(3) . . . . ?
C14 Si1 N1 C1 61.4(3) . . . . ?
C11 Si1 N1 Yb1 -17.8(2) . . . . ?
C12 Si1 N1 Yb1 101.0(2) . . . . ?
C14 Si1 N1 Yb1 -136.97(18) . . . . ?
C17 Si2 N2 C6 -145.3(3) . . . . ?
C18 Si2 N2 C6 -26.2(3) . . . . ?
C19 Si2 N2 C6 95.1(3) . . . . ?
C17 Si2 N2 Yb1 29.5(3) . . . . ?
C18 Si2 N2 Yb1 148.7(2) . . . . ?
C19 Si2 N2 Yb1 -90.1(2) . . . . ?
Si1 N1 C1 C2 -117.2(3) . . . . ?
Yb1 N1 C1 C2 76.2(3) . . . . ?
Si1 N1 C1 C5 62.9(4) . . . . ?
Yb1 N1 C1 C5 -103.7(3) . . . . ?
Si1 N1 C1 Fe1 152.95(19) . . . . ?
Yb1 N1 C1 Fe1 -13.6(3) . . . . ?
Si1 N1 C1 Yb1 166.6(3) . . . . ?
N1 C1 C2 C3 176.3(3) . . . . ?
C5 C1 C2 C3 -3.8(4) . . . . ?
Fe1 C1 C2 C3 -58.7(2) . . . . ?
Yb1 C1 C2 C3 -134.2(2) . . . . ?
N1 C1 C2 Fe1 -125.0(3) . . . . ?
C5 C1 C2 Fe1 54.9(2) . . . . ?
Yb1 C1 C2 Fe1 -75.45(12) . . . . ?
C1 C2 C3 C4 2.2(4) . . . . ?
Fe1 C2 C3 C4 -60.0(3) . . . . ?
C1 C2 C3 Fe1 62.3(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
Fe1 C3 C4 C5 -61.1(3) . . . . ?
C2 C3 C4 Fe1 61.4(3) . . . . ?
C3 C4 C5 C1 -2.7(4) . . . . ?
Fe1 C4 C5 C1 -63.1(2) . . . . ?
C3 C4 C5 Fe1 60.4(3) . . . . ?
N1 C1 C5 C4 -176.1(3) . . . . ?
C2 C1 C5 C4 4.0(4) . . . . ?
Fe1 C1 C5 C4 59.3(2) . . . . ?
Yb1 C1 C5 C4 122.4(3) . . . . ?
N1 C1 C5 Fe1 124.6(3) . . . . ?
C2 C1 C5 Fe1 -55.3(2) . . . . ?
Yb1 C1 C5 Fe1 63.1(2) . . . . ?
Si2 N2 C6 C7 79.6(4) . . . . ?
Yb1 N2 C6 C7 -96.9(3) . . . . ?
Si2 N2 C6 C10 -99.3(3) . . . . ?
Yb1 N2 C6 C10 84.3(3) . . . . ?
Si2 N2 C6 Fe1 169.83(18) . . . . ?
Yb1 N2 C6 Fe1 -6.6(3) . . . . ?
Si2 N2 C6 Yb1 176.4(3) . . . . ?
N2 C6 C7 C8 -174.9(3) . . . . ?
C10 C6 C7 C8 4.2(4) . . . . ?
Fe1 C6 C7 C8 59.0(2) . . . . ?
Yb1 C6 C7 C8 126.1(2) . . . . ?
N2 C6 C7 Fe1 126.1(3) . . . . ?
C10 C6 C7 Fe1 -54.8(2) . . . . ?
Yb1 C6 C7 Fe1 67.13(17) . . . . ?
C6 C7 C8 C9 -2.6(4) . . . . ?
Fe1 C7 C8 C9 60.3(2) . . . . ?
C6 C7 C8 Fe1 -62.9(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
Fe1 C8 C9 C10 61.4(2) . . . . ?
C7 C8 C9 Fe1 -61.5(2) . . . . ?
C8 C9 C10 C6 2.7(4) . . . . ?
Fe1 C9 C10 C6 62.8(2) . . . . ?
C8 C9 C10 Fe1 -60.1(2) . . . . ?
N2 C6 C10 C9 174.9(3) . . . . ?
C7 C6 C10 C9 -4.2(4) . . . . ?
Fe1 C6 C10 C9 -58.9(2) . . . . ?
Yb1 C6 C10 C9 -131.3(2) . . . . ?
N2 C6 C10 Fe1 -126.2(3) . . . . ?
C7 C6 C10 Fe1 54.7(2) . . . . ?
Yb1 C6 C10 Fe1 -72.40(14) . . . . ?
C26 O1 C23 C24 35.4(4) . . . . ?
Yb1 O1 C23 C24 -145.3(3) . . . . ?
O1 C23 C24 C25 -29.3(4) . . . . ?
C23 C24 C25 C26 12.5(5) . . . . ?
C23 O1 C26 C25 -27.2(4) . . . . ?
Yb1 O1 C26 C25 153.3(2) . . . . ?
C24 C25 C26 O1 8.3(5) . . . . ?
C30 O2 C27 C28 -39.5(4) . . . . ?
Yb1 O2 C27 C28 112.3(3) . . . . ?
O2 C27 C28 C29 23.8(5) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C27 O2 C30 C29 39.8(4) . . . . ?
Yb1 O2 C30 C29 -111.3(3) . . . . ?
C28 C29 C30 O2 -23.8(5) . . . . ?
C34 O3 C31 C32 -14.7(4) . . . . ?
Yb1 O3 C31 C32 140.7(3) . . . . ?
O3 C31 C32 C33 -7.8(5) . . . . ?
C31 C32 C33 C34 26.2(5) . . . . ?
C31 O3 C34 C33 31.2(4) . . . . ?
Yb1 O3 C34 C33 -125.3(3) . . . . ?
C32 C33 C34 O3 -35.3(5) . . . . ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.057


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2012147'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;Peking University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[(NNTBS)Yb(THF)]2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H92 Fe2 N4 O2 Si4 Yb2'
_chemical_formula_weight         1375.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.5553(5)
_cell_length_b                   12.3812(6)
_cell_length_c                   12.4512(6)
_cell_angle_alpha                112.215(5)
_cell_angle_beta                 96.684(4)
_cell_angle_gamma                113.262(4)
_cell_volume                     1439.25(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    6349
_cell_measurement_theta_min      2.0150
_cell_measurement_theta_max      28.3670

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    3.837
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.61499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10641
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10641
_reflns_number_gt                9360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10641
_refine_ls_number_parameters     313
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.1914
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.49389(8) 0.59542(8) 0.65148(8) 0.0282(2) Uani 1 1 d . . . . .
Fe1 Fe 0.2859(2) 0.6578(2) 0.5197(2) 0.0285(6) Uani 1 1 d . . . . .
Si1 Si 0.6865(4) 0.7665(5) 0.4718(5) 0.0282(11) Uani 1 1 d . . . . .
Si2 Si 0.2781(5) 0.5797(5) 0.8614(5) 0.0310(11) Uani 1 1 d . . . . .
O1 O 0.6716(12) 0.7271(12) 0.8464(12) 0.041(3) Uani 1 1 d D . . . .
N1 N 0.5507(13) 0.6388(13) 0.4742(14) 0.029(3) Uani 1 1 d . U . . .
N2 N 0.3448(12) 0.6233(12) 0.7600(13) 0.026(3) Uani 1 1 d . . . . .
C1 C 0.4198(16) 0.6131(15) 0.4271(15) 0.025(4) Uani 1 1 d . . . . .
C2 C 0.3699(16) 0.6867(17) 0.3884(16) 0.028(4) Uani 1 1 d . . . . .
H2 H 0.4207 0.7691 0.3930 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2328(15) 0.6131(18) 0.3433(18) 0.036(4) Uani 1 1 d . . . . .
H3 H 0.1771 0.6370 0.3092 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1895(15) 0.4949(18) 0.3567(19) 0.037(4) Uani 1 1 d . . . . .
H4 H 0.1022 0.4302 0.3346 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3002(16) 0.4953(16) 0.4081(16) 0.028(4) Uani 1 1 d . . . . .
H5 H 0.3003 0.4303 0.4283 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2935(18) 0.6774(19) 0.6995(17) 0.035(4) Uani 1 1 d . . . . .
C7 C 0.3726(19) 0.8001(19) 0.7022(17) 0.036(4) Uani 1 1 d . . . . .
H7 H 0.4634 0.8531 0.7414 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2920(18) 0.8295(18) 0.6359(19) 0.041(5) Uani 1 1 d . . . . .
H8 H 0.3196 0.9053 0.6253 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1595(18) 0.7209(19) 0.5879(19) 0.039(5) Uani 1 1 d . . . . .
H9 H 0.0848 0.7111 0.5395 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1675(16) 0.6300(15) 0.6308(16) 0.031(4) Uani 1 1 d . U . . .
H10 H 0.0960 0.5499 0.6138 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6564(17) 0.7680(18) 0.3205(17) 0.037(5) Uani 1 1 d . . . . .
H11A H 0.7327 0.8391 0.3223 0.056 Uiso 1 1 calc R U . . .
H11B H 0.6406 0.6850 0.2567 0.056 Uiso 1 1 calc R U . . .
H11C H 0.5804 0.7805 0.3054 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8307(16) 0.7328(16) 0.4932(18) 0.033(4) Uani 1 1 d . . . . .
H12A H 0.9076 0.8012 0.4924 0.050 Uiso 1 1 calc R U . . .
H12B H 0.8484 0.7318 0.5699 0.050 Uiso 1 1 calc R U . . .
H12C H 0.8095 0.6483 0.4281 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7466(16) 0.9399(18) 0.5986(18) 0.034(4) Uani 1 1 d . . . . .
C14 C 0.6426(19) 0.9915(18) 0.590(2) 0.044(5) Uani 1 1 d . . . . .
H14A H 0.5612 0.9327 0.5948 0.066 Uiso 1 1 calc R U . . .
H14B H 0.6771 1.0790 0.6565 0.066 Uiso 1 1 calc R U . . .
H14C H 0.6263 0.9941 0.5140 0.066 Uiso 1 1 calc R U . . .
C15 C 0.775(2) 0.943(2) 0.722(2) 0.051(6) Uani 1 1 d . . . . .
H15A H 0.6957 0.8815 0.7270 0.076 Uiso 1 1 calc R U . . .
H15B H 0.8429 0.9178 0.7309 0.076 Uiso 1 1 calc R U . . .
H15C H 0.8043 1.0307 0.7852 0.076 Uiso 1 1 calc R U . . .
C16 C 0.872(2) 1.037(2) 0.591(2) 0.062(7) Uani 1 1 d . . . . .
H16A H 0.8543 1.0351 0.5127 0.094 Uiso 1 1 calc R U . . .
H16B H 0.9012 1.1245 0.6544 0.094 Uiso 1 1 calc R U . . .
H16C H 0.9398 1.0116 0.6000 0.094 Uiso 1 1 calc R U . . .
C17 C 0.1149(18) 0.4212(18) 0.792(2) 0.047(5) Uani 1 1 d . . . . .
H17A H 0.0851 0.4048 0.8558 0.070 Uiso 1 1 calc R U . . .
H17B H 0.0502 0.4298 0.7449 0.070 Uiso 1 1 calc R U . . .
H17C H 0.1263 0.3485 0.7399 0.070 Uiso 1 1 calc R U . . .
C18 C 0.398(2) 0.555(2) 0.952(2) 0.051(6) Uani 1 1 d . . . . .
H18A H 0.3528 0.5044 0.9898 0.077 Uiso 1 1 calc R U . . .
H18B H 0.4679 0.6404 1.0133 0.077 Uiso 1 1 calc R U . . .
H18C H 0.4348 0.5092 0.8983 0.077 Uiso 1 1 calc R U . . .
C19 C 0.2492(17) 0.7137(18) 0.9787(16) 0.036(4) Uani 1 1 d . . . . .
C20 C 0.372(2) 0.8469(18) 1.038(2) 0.051(6) Uani 1 1 d . . . . .
H20A H 0.3957 0.8727 0.9766 0.077 Uiso 1 1 calc R U . . .
H20B H 0.3561 0.9118 1.0965 0.077 Uiso 1 1 calc R U . . .
H20C H 0.4440 0.8409 1.0784 0.077 Uiso 1 1 calc R U . . .
C21 C 0.213(2) 0.673(2) 1.077(2) 0.054(6) Uani 1 1 d . . . . .
H21A H 0.1343 0.5884 1.0392 0.081 Uiso 1 1 calc R U . . .
H21B H 0.2845 0.6674 1.1170 0.081 Uiso 1 1 calc R U . . .
H21C H 0.1966 0.7383 1.1351 0.081 Uiso 1 1 calc R U . . .
C22 C 0.136(2) 0.727(3) 0.9161(19) 0.063(7) Uani 1 1 d . . . . .
H22A H 0.0563 0.6429 0.8778 0.094 Uiso 1 1 calc R U . . .
H22B H 0.1211 0.7921 0.9761 0.094 Uiso 1 1 calc R U . . .
H22C H 0.1595 0.7539 0.8556 0.094 Uiso 1 1 calc R U . . .
C23A C 0.659(10) 0.821(10) 0.950(7) 0.045(10) Uani 0.28(4) 1 d D U P A 1
H23A H 0.5990 0.7748 0.9848 0.054 Uiso 0.28(4) 1 calc R U P A 1
H23B H 0.6237 0.8699 0.9249 0.054 Uiso 0.28(4) 1 calc R U P A 1
C24A C 0.795(9) 0.917(11) 1.045(9) 0.079(12) Uani 0.28(4) 1 d D U P A 1
H24A H 0.8276 1.0028 1.0466 0.095 Uiso 0.28(4) 1 calc R U P A 1
H24B H 0.7884 0.9286 1.1255 0.095 Uiso 0.28(4) 1 calc R U P A 1
C25A C 0.890(9) 0.863(10) 1.015(8) 0.068(10) Uani 0.28(4) 1 d D U P A 1
H25A H 0.9183 0.8399 1.0760 0.081 Uiso 0.28(4) 1 calc R U P A 1
H25B H 0.9667 0.9243 1.0057 0.081 Uiso 0.28(4) 1 calc R U P A 1
C26A C 0.799(9) 0.741(14) 0.895(11) 0.072(13) Uani 0.28(4) 1 d D U P A 1
H26A H 0.8455 0.7414 0.8346 0.086 Uiso 0.28(4) 1 calc R U P A 1
H26B H 0.7848 0.6632 0.9048 0.086 Uiso 0.28(4) 1 calc R U P A 1
C23B C 0.681(4) 0.845(3) 0.941(3) 0.045(10) Uani 0.72(4) 1 d D . P A 2
H23C H 0.5932 0.8353 0.9390 0.054 Uiso 0.72(4) 1 calc R U P A 2
H23D H 0.7310 0.9214 0.9297 0.054 Uiso 0.72(4) 1 calc R U P A 2
C24B C 0.751(4) 0.861(5) 1.061(3) 0.079(12) Uani 0.72(4) 1 d D . P A 2
H24C H 0.8069 0.9546 1.1188 0.095 Uiso 0.72(4) 1 calc R U P A 2
H24D H 0.6871 0.8209 1.0969 0.095 Uiso 0.72(4) 1 calc R U P A 2
C25B C 0.831(4) 0.792(4) 1.028(3) 0.068(10) Uani 0.72(4) 1 d D . P A 2
H25C H 0.8234 0.7373 1.0685 0.081 Uiso 0.72(4) 1 calc R U P A 2
H25D H 0.9240 0.8561 1.0523 0.081 Uiso 0.72(4) 1 calc R U P A 2
C26B C 0.778(4) 0.708(5) 0.892(4) 0.072(13) Uani 0.72(4) 1 d D . P A 2
H26C H 0.8470 0.7327 0.8554 0.086 Uiso 0.72(4) 1 calc R U P A 2
H26D H 0.7452 0.6148 0.8715 0.086 Uiso 0.72(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N2 2.360(13) . ?
Yb1 O1 2.443(13) . ?
Yb1 N1 2.515(13) 2_666 ?
Yb1 N1 2.559(14) . ?
Yb1 C6 2.909(17) . ?
Yb1 C1 2.940(16) . ?
Yb1 C1 2.995(16) 2_666 ?
Yb1 C5 3.020(17) . ?
Yb1 C5 3.060(16) 2_666 ?
Yb1 Fe1 3.251(2) . ?
Yb1 Yb1 3.6715(18) 2_666 ?
Fe1 C3 2.00(2) . ?
Fe1 C4 2.01(2) . ?
Fe1 C8 2.038(18) . ?
Fe1 C9 2.037(17) . ?
Fe1 C5 2.051(17) . ?
Fe1 C2 2.069(16) . ?
Fe1 C10 2.081(18) . ?
Fe1 C7 2.078(19) . ?
Fe1 C6 2.146(18) . ?
Fe1 C1 2.154(16) . ?
Si1 N1 1.746(13) . ?
Si1 C11 1.884(19) . ?
Si1 C12 1.884(17) . ?
Si1 C13 1.894(19) . ?
Si2 N2 1.702(13) . ?
Si2 C18 1.87(2) . ?
Si2 C17 1.890(19) . ?
Si2 C19 1.927(18) . ?
O1 C26B 1.43(2) . ?
O1 C23B 1.44(2) . ?
O1 C23A 1.44(3) . ?
O1 C26A 1.44(3) . ?
N1 C1 1.42(2) . ?
N1 Yb1 2.515(13) 2_666 ?
N2 C6 1.40(2) . ?
C1 C2 1.44(2) . ?
C1 C5 1.47(2) . ?
C1 Yb1 2.995(16) 2_666 ?
C2 C3 1.39(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.43(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 Yb1 3.060(16) 2_666 ?
C5 H5 0.9300 . ?
C6 C10 1.36(2) . ?
C6 C7 1.42(2) . ?
C7 C8 1.41(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.44(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.44(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C16 1.51(2) . ?
C13 C15 1.51(3) . ?
C13 C14 1.58(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.51(2) . ?
C19 C21 1.53(3) . ?
C19 C22 1.54(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23A C24A 1.52(3) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A C25A 1.51(3) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C25A C26A 1.51(3) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C23B C24B 1.51(3) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B C25B 1.49(2) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25B C26B 1.50(3) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Yb1 O1 88.5(4) . . ?
N2 Yb1 N1 116.8(4) . 2_666 ?
O1 Yb1 N1 116.7(4) . 2_666 ?
N2 Yb1 N1 133.9(4) . . ?
O1 Yb1 N1 116.4(4) . . ?
N1 Yb1 N1 87.3(4) 2_666 . ?
N2 Yb1 C6 28.4(5) . . ?
O1 Yb1 C6 104.4(5) . . ?
N1 Yb1 C6 125.6(5) 2_666 . ?
N1 Yb1 C6 105.4(4) . . ?
N2 Yb1 C1 107.9(5) . . ?
O1 Yb1 C1 138.5(4) . . ?
N1 Yb1 C1 90.1(5) 2_666 . ?
N1 Yb1 C1 28.8(4) . . ?
C6 Yb1 C1 80.5(5) . . ?
N2 Yb1 C1 132.0(4) . 2_666 ?
O1 Yb1 C1 91.3(4) . 2_666 ?
N1 Yb1 C1 28.1(4) 2_666 2_666 ?
N1 Yb1 C1 88.1(4) . 2_666 ?
C6 Yb1 C1 151.4(5) . 2_666 ?
C1 Yb1 C1 103.6(4) . 2_666 ?
N2 Yb1 C5 93.5(5) . . ?
O1 Yb1 C5 166.2(4) . . ?
N1 Yb1 C5 74.5(5) 2_666 . ?
N1 Yb1 C5 53.6(4) . . ?
C6 Yb1 C5 72.4(5) . . ?
C1 Yb1 C5 28.6(4) . . ?
C1 Yb1 C5 97.5(5) 2_666 . ?
N2 Yb1 C5 152.9(4) . 2_666 ?
O1 Yb1 C5 77.4(4) . 2_666 ?
N1 Yb1 C5 53.3(4) 2_666 2_666 ?
N1 Yb1 C5 73.2(4) . 2_666 ?
C6 Yb1 C5 178.1(5) . 2_666 ?
C1 Yb1 C5 97.8(4) . 2_666 ?
C1 Yb1 C5 28.1(4) 2_666 2_666 ?
C5 Yb1 C5 105.7(4) . 2_666 ?
N2 Yb1 Fe1 67.7(3) . . ?
O1 Yb1 Fe1 132.5(3) . . ?
N1 Yb1 Fe1 110.8(3) 2_666 . ?
N1 Yb1 Fe1 67.0(3) . . ?
C6 Yb1 Fe1 40.3(4) . . ?
C1 Yb1 Fe1 40.3(3) . . ?
C1 Yb1 Fe1 135.5(3) 2_666 . ?
C5 Yb1 Fe1 38.0(3) . . ?
C5 Yb1 Fe1 138.0(3) 2_666 . ?
N2 Yb1 Yb1 142.3(3) . 2_666 ?
O1 Yb1 Yb1 128.1(3) . 2_666 ?
N1 Yb1 Yb1 44.1(3) 2_666 2_666 ?
N1 Yb1 Yb1 43.2(3) . 2_666 ?
C6 Yb1 Yb1 125.8(4) . 2_666 ?
C1 Yb1 Yb1 52.5(3) . 2_666 ?
C1 Yb1 Yb1 51.1(3) 2_666 2_666 ?
C5 Yb1 Yb1 53.4(3) . 2_666 ?
C5 Yb1 Yb1 52.4(3) 2_666 2_666 ?
Fe1 Yb1 Yb1 88.34(5) . 2_666 ?
C3 Fe1 C4 41.8(7) . . ?
C3 Fe1 C8 114.2(8) . . ?
C4 Fe1 C8 145.5(7) . . ?
C3 Fe1 C9 104.4(7) . . ?
C4 Fe1 C9 111.2(7) . . ?
C8 Fe1 C9 41.3(7) . . ?
C3 Fe1 C5 67.1(7) . . ?
C4 Fe1 C5 39.1(6) . . ?
C8 Fe1 C5 174.2(7) . . ?
C9 Fe1 C5 144.4(7) . . ?
C3 Fe1 C2 39.8(6) . . ?
C4 Fe1 C2 69.0(7) . . ?
C8 Fe1 C2 109.3(7) . . ?
C9 Fe1 C2 128.5(7) . . ?
C5 Fe1 C2 68.0(6) . . ?
C3 Fe1 C10 129.3(6) . . ?
C4 Fe1 C10 106.4(6) . . ?
C8 Fe1 C10 67.4(7) . . ?
C9 Fe1 C10 41.0(6) . . ?
C5 Fe1 C10 116.4(6) . . ?
C2 Fe1 C10 167.4(6) . . ?
C3 Fe1 C7 149.3(7) . . ?
C4 Fe1 C7 168.7(7) . . ?
C8 Fe1 C7 40.2(7) . . ?
C9 Fe1 C7 67.8(8) . . ?
C5 Fe1 C7 136.3(7) . . ?
C2 Fe1 C7 121.0(7) . . ?
C10 Fe1 C7 65.0(7) . . ?
C3 Fe1 C6 166.4(7) . . ?
C4 Fe1 C6 129.7(7) . . ?
C8 Fe1 C6 66.9(7) . . ?
C9 Fe1 C6 67.0(7) . . ?
C5 Fe1 C6 113.1(7) . . ?
C2 Fe1 C6 153.8(7) . . ?
C10 Fe1 C6 37.6(6) . . ?
C7 Fe1 C6 39.1(7) . . ?
C3 Fe1 C1 66.7(6) . . ?
C4 Fe1 C1 67.8(6) . . ?
C8 Fe1 C1 133.8(7) . . ?
C9 Fe1 C1 168.3(7) . . ?
C5 Fe1 C1 40.9(6) . . ?
C2 Fe1 C1 39.8(6) . . ?
C10 Fe1 C1 150.6(6) . . ?
C7 Fe1 C1 115.6(7) . . ?
C6 Fe1 C1 123.1(6) . . ?
C3 Fe1 Yb1 126.6(5) . . ?
C4 Fe1 Yb1 102.7(5) . . ?
C8 Fe1 Yb1 111.4(6) . . ?
C9 Fe1 Yb1 128.3(6) . . ?
C5 Fe1 Yb1 64.9(5) . . ?
C2 Fe1 Yb1 99.4(4) . . ?
C10 Fe1 Yb1 93.0(5) . . ?
C7 Fe1 Yb1 71.4(5) . . ?
C6 Fe1 Yb1 61.3(4) . . ?
C1 Fe1 Yb1 62.0(4) . . ?
N1 Si1 C11 111.6(8) . . ?
N1 Si1 C12 106.9(7) . . ?
C11 Si1 C12 107.7(8) . . ?
N1 Si1 C13 116.3(7) . . ?
C11 Si1 C13 108.8(8) . . ?
C12 Si1 C13 104.8(8) . . ?
N2 Si2 C18 108.1(8) . . ?
N2 Si2 C17 115.4(9) . . ?
C18 Si2 C17 106.9(9) . . ?
N2 Si2 C19 113.9(7) . . ?
C18 Si2 C19 106.1(9) . . ?
C17 Si2 C19 105.9(8) . . ?
C26B O1 C23B 108(2) . . ?
C23A O1 C26A 103(6) . . ?
C26B O1 Yb1 130.9(17) . . ?
C23B O1 Yb1 121.4(17) . . ?
C23A O1 Yb1 120(4) . . ?
C26A O1 Yb1 137(4) . . ?
C1 N1 Si1 120.8(10) . . ?
C1 N1 Yb1 95.1(9) . 2_666 ?
Si1 N1 Yb1 117.7(6) . 2_666 ?
C1 N1 Yb1 90.7(9) . . ?
Si1 N1 Yb1 131.0(8) . . ?
Yb1 N1 Yb1 92.7(4) 2_666 . ?
C6 N2 Si2 121.2(11) . . ?
C6 N2 Yb1 98.2(10) . . ?
Si2 N2 Yb1 139.9(7) . . ?
N1 C1 C2 131.7(14) . . ?
N1 C1 C5 123.8(14) . . ?
C2 C1 C5 104.5(14) . . ?
N1 C1 Fe1 130.5(12) . . ?
C2 C1 Fe1 66.9(9) . . ?
C5 C1 Fe1 65.8(9) . . ?
N1 C1 Yb1 60.5(8) . . ?
C2 C1 Yb1 138.3(11) . . ?
C5 C1 Yb1 78.7(9) . . ?
Fe1 C1 Yb1 77.6(5) . . ?
N1 C1 Yb1 56.8(8) . 2_666 ?
C2 C1 Yb1 145.3(11) . 2_666 ?
C5 C1 Yb1 78.4(9) . 2_666 ?
Fe1 C1 Yb1 139.1(6) . 2_666 ?
Yb1 C1 Yb1 76.4(4) . 2_666 ?
C3 C2 C1 108.0(15) . . ?
C3 C2 Fe1 67.5(10) . . ?
C1 C2 Fe1 73.3(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 124.8 . . ?
C2 C3 C4 110.1(15) . . ?
C2 C3 Fe1 72.7(11) . . ?
C4 C3 Fe1 69.3(11) . . ?
C2 C3 H3 124.9 . . ?
C4 C3 H3 124.9 . . ?
Fe1 C3 H3 124.6 . . ?
C5 C4 C3 106.9(14) . . ?
C5 C4 Fe1 72.2(11) . . ?
C3 C4 Fe1 68.9(11) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
Fe1 C4 H4 124.0 . . ?
C4 C5 C1 110.3(15) . . ?
C4 C5 Fe1 68.7(11) . . ?
C1 C5 Fe1 73.3(9) . . ?
C4 C5 Yb1 142.4(13) . . ?
C1 C5 Yb1 72.7(9) . . ?
Fe1 C5 Yb1 77.1(5) . . ?
C4 C5 Yb1 143.3(13) . 2_666 ?
C1 C5 Yb1 73.5(9) . 2_666 ?
Fe1 C5 Yb1 141.2(7) . 2_666 ?
Yb1 C5 Yb1 74.3(4) . 2_666 ?
C4 C5 H5 124.8 . . ?
C1 C5 H5 124.8 . . ?
Fe1 C5 H5 124.7 . . ?
Yb1 C5 H5 64.3 . . ?
Yb1 C5 H5 63.1 2_666 . ?
C10 C6 N2 130.1(17) . . ?
C10 C6 C7 107.2(15) . . ?
N2 C6 C7 122.8(16) . . ?
C10 C6 Fe1 68.7(11) . . ?
N2 C6 Fe1 128.7(12) . . ?
C7 C6 Fe1 67.9(10) . . ?
C10 C6 Yb1 131.9(13) . . ?
N2 C6 Yb1 53.4(8) . . ?
C7 C6 Yb1 90.8(10) . . ?
Fe1 C6 Yb1 78.4(5) . . ?
C8 C7 C6 109.4(16) . . ?
C8 C7 Fe1 68.4(11) . . ?
C6 C7 Fe1 73.0(11) . . ?
C8 C7 H7 125.3 . . ?
C6 C7 H7 125.3 . . ?
Fe1 C7 H7 124.9 . . ?
C7 C8 C9 107.3(15) . . ?
C7 C8 Fe1 71.5(10) . . ?
C9 C8 Fe1 69.4(10) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
Fe1 C8 H8 124.5 . . ?
C8 C9 C10 105.2(15) . . ?
C8 C9 Fe1 69.4(10) . . ?
C10 C9 Fe1 71.1(10) . . ?
C8 C9 H9 127.4 . . ?
C10 C9 H9 127.4 . . ?
Fe1 C9 H9 123.8 . . ?
C6 C10 C9 111.0(16) . . ?
C6 C10 Fe1 73.8(11) . . ?
C9 C10 Fe1 67.9(10) . . ?
C6 C10 H10 124.5 . . ?
C9 C10 H10 124.5 . . ?
Fe1 C10 H10 125.4 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C15 109.2(18) . . ?
C16 C13 C14 106.7(15) . . ?
C15 C13 C14 108.3(15) . . ?
C16 C13 Si1 109.8(13) . . ?
C15 C13 Si1 110.1(12) . . ?
C14 C13 Si1 112.6(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 109.2(17) . . ?
C20 C19 C22 108.2(17) . . ?
C21 C19 C22 109.5(16) . . ?
C20 C19 Si2 110.9(12) . . ?
C21 C19 Si2 108.4(13) . . ?
C22 C19 Si2 110.5(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23A C24A 109(7) . . ?
O1 C23A H23A 109.9 . . ?
C24A C23A H23A 109.9 . . ?
O1 C23A H23B 109.9 . . ?
C24A C23A H23B 109.9 . . ?
H23A C23A H23B 108.3 . . ?
C25A C24A C23A 110(8) . . ?
C25A C24A H24A 109.7 . . ?
C23A C24A H24A 109.7 . . ?
C25A C24A H24B 109.7 . . ?
C23A C24A H24B 109.7 . . ?
H24A C24A H24B 108.2 . . ?
C24A C25A C26A 99(7) . . ?
C24A C25A H25A 112.0 . . ?
C26A C25A H25A 112.0 . . ?
C24A C25A H25B 112.0 . . ?
C26A C25A H25B 112.0 . . ?
H25A C25A H25B 109.7 . . ?
O1 C26A C25A 117(6) . . ?
O1 C26A H26A 108.1 . . ?
C25A C26A H26A 108.1 . . ?
O1 C26A H26B 108.1 . . ?
C25A C26A H26B 108.1 . . ?
H26A C26A H26B 107.3 . . ?
O1 C23B C24B 107(3) . . ?
O1 C23B H23C 110.3 . . ?
C24B C23B H23C 110.3 . . ?
O1 C23B H23D 110.3 . . ?
C24B C23B H23D 110.3 . . ?
H23C C23B H23D 108.6 . . ?
C25B C24B C23B 104(3) . . ?
C25B C24B H24C 111.0 . . ?
C23B C24B H24C 111.0 . . ?
C25B C24B H24D 111.0 . . ?
C23B C24B H24D 111.0 . . ?
H24C C24B H24D 109.0 . . ?
C24B C25B C26B 107(3) . . ?
C24B C25B H25C 110.4 . . ?
C26B C25B H25C 110.4 . . ?
C24B C25B H25D 110.4 . . ?
C26B C25B H25D 110.4 . . ?
H25C C25B H25D 108.6 . . ?
O1 C26B C25B 108(3) . . ?
O1 C26B H26C 110.1 . . ?
C25B C26B H26C 110.1 . . ?
O1 C26B H26D 110.1 . . ?
C25B C26B H26D 110.1 . . ?
H26C C26B H26D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Si1 N1 C1 -44.4(15) . . . . ?
C12 Si1 N1 C1 -162.0(13) . . . . ?
C13 Si1 N1 C1 81.3(15) . . . . ?
C11 Si1 N1 Yb1 71.1(9) . . . 2_666 ?
C12 Si1 N1 Yb1 -46.5(10) . . . 2_666 ?
C13 Si1 N1 Yb1 -163.2(7) . . . 2_666 ?
C11 Si1 N1 Yb1 -167.0(8) . . . . ?
C12 Si1 N1 Yb1 75.4(10) . . . . ?
C13 Si1 N1 Yb1 -41.3(11) . . . . ?
C18 Si2 N2 C6 -165.1(14) . . . . ?
C17 Si2 N2 C6 75.3(15) . . . . ?
C19 Si2 N2 C6 -47.5(16) . . . . ?
C18 Si2 N2 Yb1 27.4(14) . . . . ?
C17 Si2 N2 Yb1 -92.2(13) . . . . ?
C19 Si2 N2 Yb1 145.0(11) . . . . ?
Si1 N1 C1 C2 -10(3) . . . . ?
Yb1 N1 C1 C2 -137.1(17) 2_666 . . . ?
Yb1 N1 C1 C2 130.1(18) . . . . ?
Si1 N1 C1 C5 169.9(13) . . . . ?
Yb1 N1 C1 C5 43.3(17) 2_666 . . . ?
Yb1 N1 C1 C5 -49.5(16) . . . . ?
Si1 N1 C1 Fe1 -104.4(14) . . . . ?
Yb1 N1 C1 Fe1 128.9(11) 2_666 . . . ?
Yb1 N1 C1 Fe1 36.1(13) . . . . ?
Si1 N1 C1 Yb1 -140.6(13) . . . . ?
Yb1 N1 C1 Yb1 92.8(4) 2_666 . . . ?
Si1 N1 C1 Yb1 126.7(13) . . . 2_666 ?
Yb1 N1 C1 Yb1 -92.8(4) . . . 2_666 ?
N1 C1 C2 C3 176.7(17) . . . . ?
C5 C1 C2 C3 -3.6(19) . . . . ?
Fe1 C1 C2 C3 -58.8(12) . . . . ?
Yb1 C1 C2 C3 -92.8(19) . . . . ?
Yb1 C1 C2 C3 87(2) 2_666 . . . ?
N1 C1 C2 Fe1 -124.5(19) . . . . ?
C5 C1 C2 Fe1 55.2(11) . . . . ?
Yb1 C1 C2 Fe1 -34.0(14) . . . . ?
Yb1 C1 C2 Fe1 145.7(17) 2_666 . . . ?
C1 C2 C3 C4 3(2) . . . . ?
Fe1 C2 C3 C4 -59.5(14) . . . . ?
C1 C2 C3 Fe1 62.5(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
Fe1 C3 C4 C5 -62.6(13) . . . . ?
C2 C3 C4 Fe1 61.5(14) . . . . ?
C3 C4 C5 C1 -1(2) . . . . ?
Fe1 C4 C5 C1 -61.7(12) . . . . ?
C3 C4 C5 Fe1 60.5(13) . . . . ?
C3 C4 C5 Yb1 87(2) . . . . ?
Fe1 C4 C5 Yb1 26.1(17) . . . . ?
C3 C4 C5 Yb1 -91(2) . . . 2_666 ?
Fe1 C4 C5 Yb1 -151.2(18) . . . 2_666 ?
N1 C1 C5 C4 -177.2(16) . . . . ?
C2 C1 C5 C4 3.0(19) . . . . ?
Fe1 C1 C5 C4 59.0(13) . . . . ?
Yb1 C1 C5 C4 140.3(14) . . . . ?
Yb1 C1 C5 C4 -141.4(14) 2_666 . . . ?
N1 C1 C5 Fe1 123.8(16) . . . . ?
C2 C1 C5 Fe1 -55.9(11) . . . . ?
Yb1 C1 C5 Fe1 81.4(4) . . . . ?
Yb1 C1 C5 Fe1 159.6(6) 2_666 . . . ?
N1 C1 C5 Yb1 42.4(14) . . . . ?
C2 C1 C5 Yb1 -137.3(12) . . . . ?
Fe1 C1 C5 Yb1 -81.4(4) . . . . ?
Yb1 C1 C5 Yb1 78.3(3) 2_666 . . . ?
N1 C1 C5 Yb1 -35.8(14) . . . 2_666 ?
C2 C1 C5 Yb1 144.4(12) . . . 2_666 ?
Fe1 C1 C5 Yb1 -159.6(6) . . . 2_666 ?
Yb1 C1 C5 Yb1 -78.3(3) . . . 2_666 ?
Si2 N2 C6 C10 -54(3) . . . . ?
Yb1 N2 C6 C10 117.6(19) . . . . ?
Si2 N2 C6 C7 125.3(16) . . . . ?
Yb1 N2 C6 C7 -62.8(18) . . . . ?
Si2 N2 C6 Fe1 -148.1(11) . . . . ?
Yb1 N2 C6 Fe1 23.8(16) . . . . ?
Si2 N2 C6 Yb1 -171.9(14) . . . . ?
C10 C6 C7 C8 1(2) . . . . ?
N2 C6 C7 C8 -178.3(16) . . . . ?
Fe1 C6 C7 C8 58.9(13) . . . . ?
Yb1 C6 C7 C8 136.1(13) . . . . ?
C10 C6 C7 Fe1 -57.6(13) . . . . ?
N2 C6 C7 Fe1 122.8(17) . . . . ?
Yb1 C6 C7 Fe1 77.2(5) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
Fe1 C7 C8 C9 60.4(13) . . . . ?
C6 C7 C8 Fe1 -61.8(14) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
Fe1 C8 C9 C10 62.6(12) . . . . ?
C7 C8 C9 Fe1 -61.7(13) . . . . ?
N2 C6 C10 C9 178.9(18) . . . . ?
C7 C6 C10 C9 -1(2) . . . . ?
Fe1 C6 C10 C9 -57.9(13) . . . . ?
Yb1 C6 C10 C9 -108.1(16) . . . . ?
N2 C6 C10 Fe1 -123(2) . . . . ?
C7 C6 C10 Fe1 57.1(13) . . . . ?
Yb1 C6 C10 Fe1 -50.2(14) . . . . ?
C8 C9 C10 C6 0(2) . . . . ?
Fe1 C9 C10 C6 61.4(14) . . . . ?
C8 C9 C10 Fe1 -61.4(12) . . . . ?
N1 Si1 C13 C16 174.6(13) . . . . ?
C11 Si1 C13 C16 -58.3(16) . . . . ?
C12 Si1 C13 C16 56.7(16) . . . . ?
N1 Si1 C13 C15 54.2(14) . . . . ?
C11 Si1 C13 C15 -178.6(12) . . . . ?
C12 Si1 C13 C15 -63.6(13) . . . . ?
N1 Si1 C13 C14 -66.7(14) . . . . ?
C11 Si1 C13 C14 60.5(14) . . . . ?
C12 Si1 C13 C14 175.5(12) . . . . ?
C26A O1 C23A C24A 17(14) . . . . ?
Yb1 O1 C23A C24A -163(8) . . . . ?
O1 C23A C24A C25A -14(14) . . . . ?
C23A C24A C25A C26A 4(14) . . . . ?
C23A O1 C26A C25A -15(17) . . . . ?
Yb1 O1 C26A C25A 165(7) . . . . ?
C24A C25A C26A O1 7(17) . . . . ?
C26B O1 C23B C24B -26(4) . . . . ?
Yb1 O1 C23B C24B 153(3) . . . . ?
O1 C23B C24B C25B 25(4) . . . . ?
C23B C24B C25B C26B -16(5) . . . . ?
C23B O1 C26B C25B 16(5) . . . . ?
Yb1 O1 C26B C25B -163(2) . . . . ?
C24B C25B C26B O1 1(6) . . . . ?

_refine_diff_density_max         5.960
_refine_diff_density_min         -2.083
_refine_diff_density_rms         0.251


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

data_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2012144'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;Peking University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Sm2-biph-K2(18C6)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H182 Fe2 K2 N4 O18 Si4 Sm2'
_chemical_formula_weight         2379.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.0158(4)
_cell_length_b                   15.8062(4)
_cell_length_c                   28.2213(7)
_cell_angle_alpha                83.357(2)
_cell_angle_beta                 79.591(2)
_cell_angle_gamma                66.665(2)
_cell_volume                     6041.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    35731
_cell_measurement_theta_min      1.9760
_cell_measurement_theta_max      29.4340

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.360
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.85010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85093
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             27609
_reflns_number_gt                22792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+5.5526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27609
_refine_ls_number_parameters     1297
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.69978(2) 0.29862(2) 0.17563(2) 0.02985(4) Uani 1 1 d . . . . .
Sm2 Sm 0.61936(2) 0.25607(2) 0.32799(2) 0.02892(4) Uani 1 1 d . . . . .
Fe1 Fe 0.61395(2) 0.37826(2) 0.07076(2) 0.02751(7) Uani 1 1 d . . . . .
Fe2 Fe 0.52961(3) 0.37457(2) 0.42887(2) 0.02830(8) Uani 1 1 d . . . . .
Si1 Si 0.86205(5) 0.09517(5) 0.10209(2) 0.03201(15) Uani 1 1 d . . . . .
Si2 Si 0.86537(6) 0.42043(6) 0.11954(3) 0.04092(17) Uani 1 1 d . . . . .
Si3 Si 0.45498(7) 0.14088(6) 0.39067(3) 0.04526(19) Uani 1 1 d . . . . .
Si4 Si 0.80664(6) 0.10567(5) 0.40684(3) 0.04337(19) Uani 1 1 d . . . . .
N1 N 0.75823(16) 0.18955(15) 0.11444(7) 0.0338(5) Uani 1 1 d . . . . .
N2 N 0.75359(17) 0.41445(16) 0.13215(8) 0.0374(5) Uani 1 1 d . . . . .
N3 N 0.47769(18) 0.23764(16) 0.37465(8) 0.0384(5) Uani 1 1 d . . . . .
N4 N 0.72125(17) 0.20640(15) 0.38975(8) 0.0388(5) Uani 1 1 d . . . . .
C1 C 0.68860(19) 0.23317(17) 0.08403(9) 0.0323(5) Uani 1 1 d . . . . .
C2 C 0.58463(19) 0.26413(17) 0.09849(10) 0.0350(6) Uani 1 1 d . . . . .
H2 H 0.5538 0.2577 0.1296 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5359(2) 0.30614(19) 0.05801(11) 0.0419(7) Uani 1 1 d . . . . .
H3 H 0.4684 0.3304 0.0580 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6077(2) 0.30458(19) 0.01796(10) 0.0430(7) Uani 1 1 d . . . . .
H4 H 0.5963 0.3270 -0.0133 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7015(2) 0.26234(18) 0.03404(9) 0.0390(6) Uani 1 1 d . . . . .
H5 H 0.7613 0.2549 0.0151 0.047 Uiso 1 1 calc R U . . .
C6 C 0.67957(19) 0.45120(18) 0.10403(9) 0.0332(5) Uani 1 1 d . . . . .
C7 C 0.57660(19) 0.47507(17) 0.12216(9) 0.0337(5) Uani 1 1 d . . . . .
H7 H 0.5505 0.4683 0.1542 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5214(2) 0.51053(18) 0.08321(10) 0.0386(6) Uani 1 1 d . . . . .
H8 H 0.4535 0.5323 0.0857 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5875(2) 0.50698(18) 0.04020(10) 0.0397(6) Uani 1 1 d . . . . .
H9 H 0.5712 0.5265 0.0094 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6842(2) 0.46769(19) 0.05293(9) 0.0385(6) Uani 1 1 d . . . . .
H10 H 0.7418 0.4547 0.0311 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4437(2) 0.3157(2) 0.40099(9) 0.0376(6) Uani 1 1 d . . . . .
C12 C 0.4206(2) 0.3266(2) 0.45218(10) 0.0506(8) Uani 1 1 d . . . . .
H12 H 0.4252 0.2791 0.4756 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3895(2) 0.4215(2) 0.46158(12) 0.0547(9) Uani 1 1 d . . . . .
H13 H 0.3677 0.4465 0.4918 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3972(2) 0.4708(2) 0.41739(12) 0.0499(8) Uani 1 1 d . . . . .
H14 H 0.3825 0.5339 0.4131 0.060 Uiso 1 1 calc R U . . .
C15 C 0.43191(19) 0.40625(19) 0.38008(10) 0.0385(6) Uani 1 1 d . . . . .
H15 H 0.4449 0.4207 0.3473 0.046 Uiso 1 1 calc R U . . .
C16 C 0.68034(19) 0.28503(18) 0.41645(9) 0.0345(6) Uani 1 1 d . . . . .
C17 C 0.6405(2) 0.29512(19) 0.46665(9) 0.0418(7) Uani 1 1 d . . . . .
H17 H 0.6379 0.2472 0.4886 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6055(2) 0.38959(19) 0.47767(10) 0.0406(6) Uani 1 1 d . . . . .
H18 H 0.5787 0.4134 0.5080 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6188(2) 0.44049(19) 0.43440(10) 0.0387(6) Uani 1 1 d . . . . .
H19 H 0.6015 0.5040 0.4310 0.046 Uiso 1 1 calc R U . . .
C20 C 0.66366(18) 0.37683(18) 0.39680(10) 0.0341(5) Uani 1 1 d . . . . .
H20 H 0.6796 0.3926 0.3645 0.041 Uiso 1 1 calc R U . . .
C21 C 0.73686(19) 0.18406(17) 0.25034(8) 0.0341(6) Uani 1 1 d . . . . .
H21 H 0.7859 0.1252 0.2491 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6380(2) 0.19760(17) 0.24496(9) 0.0351(6) Uani 1 1 d . . . . .
H22 H 0.6217 0.1468 0.2445 0.042 Uiso 1 1 calc R U . . .
C23 C 0.56393(19) 0.29053(17) 0.24025(8) 0.0302(5) Uani 1 1 d . . . . .
H23 H 0.5061 0.3000 0.2289 0.036 Uiso 1 1 calc R U . . .
C24 C 0.58179(17) 0.36952(16) 0.25374(8) 0.0264(5) Uani 1 1 d . . . . .
C25 C 0.68158(18) 0.35238(17) 0.26272(8) 0.0291(5) Uani 1 1 d . . . . .
H25 H 0.6949 0.4004 0.2718 0.035 Uiso 1 1 calc R U . . .
C26 C 0.75909(19) 0.26136(18) 0.25756(9) 0.0341(5) Uani 1 1 d . . . . .
H26 H 0.8234 0.2532 0.2589 0.041 Uiso 1 1 calc R U . . .
C27 C 0.50483(19) 0.45997(17) 0.25761(9) 0.0323(5) Uani 1 1 d . . . . .
C28 C 0.5162(2) 0.53342(18) 0.27764(10) 0.0423(6) Uani 1 1 d . . . . .
H28 H 0.5766 0.5242 0.2860 0.051 Uiso 1 1 calc R U . . .
C29 C 0.4394(3) 0.6180(2) 0.28493(12) 0.0576(9) Uani 1 1 d . . . . .
H29 H 0.4490 0.6636 0.2989 0.069 Uiso 1 1 calc R U . . .
C30 C 0.3489(3) 0.6365(2) 0.27203(13) 0.0620(10) Uani 1 1 d . . . . .
H30 H 0.2977 0.6934 0.2773 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3368(2) 0.5682(2) 0.25111(12) 0.0566(9) Uani 1 1 d . . . . .
H31 H 0.2767 0.5797 0.2417 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4124(2) 0.4822(2) 0.24371(10) 0.0411(6) Uani 1 1 d . . . . .
H32 H 0.4015 0.4380 0.2291 0.049 Uiso 1 1 calc R U . . .
C33 C 0.9306(2) 0.1004(2) 0.03972(10) 0.0436(7) Uani 1 1 d . . . . .
H33A H 0.8916 0.1005 0.0162 0.065 Uiso 1 1 calc R U . . .
H33B H 0.9914 0.0477 0.0360 0.065 Uiso 1 1 calc R U . . .
H33C H 0.9438 0.1557 0.0351 0.065 Uiso 1 1 calc R U . . .
C34 C 0.9458(2) 0.0843(2) 0.14624(11) 0.0469(7) Uani 1 1 d . . . . .
H34A H 0.9643 0.1366 0.1418 0.070 Uiso 1 1 calc R U . . .
H34B H 1.0034 0.0288 0.1411 0.070 Uiso 1 1 calc R U . . .
H34C H 0.9125 0.0819 0.1785 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8359(2) -0.01428(19) 0.10844(11) 0.0438(7) Uani 1 1 d . . . . .
C36 C 0.7664(3) -0.0063(3) 0.07316(15) 0.0755(12) Uani 1 1 d . . . . .
H36A H 0.7083 0.0487 0.0788 0.113 Uiso 1 1 calc R U . . .
H36B H 0.7488 -0.0591 0.0779 0.113 Uiso 1 1 calc R U . . .
H36C H 0.7984 -0.0033 0.0407 0.113 Uiso 1 1 calc R U . . .
C37 C 0.9299(3) -0.1012(2) 0.09886(15) 0.0692(10) Uani 1 1 d . . . . .
H37A H 0.9615 -0.0970 0.0664 0.104 Uiso 1 1 calc R U . . .
H37B H 0.9135 -0.1547 0.1031 0.104 Uiso 1 1 calc R U . . .
H37C H 0.9734 -0.1061 0.1211 0.104 Uiso 1 1 calc R U . . .
C38 C 0.7844(3) -0.0235(2) 0.15962(13) 0.0623(9) Uani 1 1 d . . . . .
H38A H 0.8285 -0.0331 0.1823 0.093 Uiso 1 1 calc R U . . .
H38B H 0.7651 -0.0752 0.1621 0.093 Uiso 1 1 calc R U . . .
H38C H 0.7274 0.0318 0.1665 0.093 Uiso 1 1 calc R U . . .
C39 C 0.9367(3) 0.3800(3) 0.05903(14) 0.0796(12) Uani 1 1 d . . . . .
H39A H 0.9309 0.3242 0.0528 0.119 Uiso 1 1 calc R U . . .
H39B H 1.0045 0.3686 0.0589 0.119 Uiso 1 1 calc R U . . .
H39C H 0.9112 0.4266 0.0345 0.119 Uiso 1 1 calc R U . . .
C40 C 0.9404(2) 0.3438(2) 0.16549(13) 0.0540(8) Uani 1 1 d . . . . .
H40A H 0.9039 0.3578 0.1972 0.081 Uiso 1 1 calc R U . . .
H40B H 1.0001 0.3539 0.1631 0.081 Uiso 1 1 calc R U . . .
H40C H 0.9557 0.2805 0.1598 0.081 Uiso 1 1 calc R U . . .
C41 C 0.8559(3) 0.5435(2) 0.12574(16) 0.0639(10) Uani 1 1 d . . . . .
C42 C 0.9578(3) 0.5485(3) 0.1159(2) 0.1067(18) Uani 1 1 d . . . . .
H42A H 0.9979 0.5076 0.1385 0.160 Uiso 1 1 calc R U . . .
H42B H 0.9512 0.6105 0.1195 0.160 Uiso 1 1 calc R U . . .
H42C H 0.9879 0.5307 0.0837 0.160 Uiso 1 1 calc R U . . .
C43 C 0.7914(4) 0.6099(3) 0.0907(2) 0.0962(16) Uani 1 1 d . . . . .
H43A H 0.8225 0.5953 0.0582 0.144 Uiso 1 1 calc R U . . .
H43B H 0.7821 0.6719 0.0961 0.144 Uiso 1 1 calc R U . . .
H43C H 0.7290 0.6043 0.0958 0.144 Uiso 1 1 calc R U . . .
C44 C 0.8067(3) 0.5726(3) 0.17755(18) 0.0868(14) Uani 1 1 d . . . . .
H44A H 0.7453 0.5648 0.1844 0.130 Uiso 1 1 calc R U . . .
H44B H 0.7953 0.6362 0.1803 0.130 Uiso 1 1 calc R U . . .
H44C H 0.8488 0.5350 0.2001 0.130 Uiso 1 1 calc R U . . .
C45 C 0.5421(3) 0.0499(2) 0.34890(15) 0.0661(10) Uani 1 1 d . . . . .
H45A H 0.5431 0.0754 0.3163 0.099 Uiso 1 1 calc R U . . .
H45B H 0.5211 -0.0007 0.3514 0.099 Uiso 1 1 calc R U . . .
H45C H 0.6067 0.0283 0.3575 0.099 Uiso 1 1 calc R U . . .
C46 C 0.4740(5) 0.0924(3) 0.45340(16) 0.116(2) Uani 1 1 d . . . . .
H46A H 0.5292 0.1007 0.4617 0.175 Uiso 1 1 calc R U . . .
H46B H 0.4862 0.0278 0.4552 0.175 Uiso 1 1 calc R U . . .
H46C H 0.4164 0.1239 0.4755 0.175 Uiso 1 1 calc R U . . .
C47 C 0.3248(3) 0.1601(3) 0.38428(19) 0.0869(13) Uani 1 1 d D . . . .
C48A C 0.3160(7) 0.0664(6) 0.4097(4) 0.0869(13) Uani 0.5 1 d D . P A 1
H48A H 0.2494 0.0790 0.4243 0.130 Uiso 0.5 1 calc R U P A 1
H48B H 0.3581 0.0433 0.4341 0.130 Uiso 0.5 1 calc R U P A 1
H48C H 0.3352 0.0212 0.3860 0.130 Uiso 0.5 1 calc R U P A 1
C49A C 0.305(3) 0.1785(19) 0.3334(7) 0.107(4) Uani 0.5 1 d D . P A 1
H49A H 0.2360 0.2008 0.3329 0.160 Uiso 0.5 1 calc R U P A 1
H49B H 0.3376 0.1224 0.3164 0.160 Uiso 0.5 1 calc R U P A 1
H49C H 0.3300 0.2239 0.3180 0.160 Uiso 0.5 1 calc R U P A 1
C50A C 0.252(4) 0.2383(18) 0.4161(14) 0.0978(19) Uani 0.5 1 d D . P A 1
H50A H 0.2686 0.2918 0.4089 0.147 Uiso 0.5 1 calc R U P A 1
H50B H 0.2563 0.2190 0.4495 0.147 Uiso 0.5 1 calc R U P A 1
H50C H 0.1869 0.2531 0.4099 0.147 Uiso 0.5 1 calc R U P A 1
C48B C 0.2919(7) 0.0796(6) 0.3872(4) 0.0869(13) Uani 0.5 1 d D . P A 2
H48D H 0.2904 0.0533 0.4196 0.130 Uiso 0.5 1 calc R U P A 2
H48E H 0.3370 0.0336 0.3656 0.130 Uiso 0.5 1 calc R U P A 2
H48F H 0.2275 0.1014 0.3782 0.130 Uiso 0.5 1 calc R U P A 2
C49B C 0.313(3) 0.201(2) 0.3313(7) 0.107(4) Uani 0.5 1 d D . P A 2
H49D H 0.3615 0.1588 0.3090 0.160 Uiso 0.5 1 calc R U P A 2
H49E H 0.3229 0.2586 0.3276 0.160 Uiso 0.5 1 calc R U P A 2
H49F H 0.2490 0.2123 0.3250 0.160 Uiso 0.5 1 calc R U P A 2
C50B C 0.253(4) 0.2351(19) 0.4181(14) 0.0978(19) Uani 0.5 1 d D . P A 2
H50D H 0.1869 0.2496 0.4126 0.147 Uiso 0.5 1 calc R U P A 2
H50E H 0.2675 0.2895 0.4118 0.147 Uiso 0.5 1 calc R U P A 2
H50F H 0.2588 0.2132 0.4510 0.147 Uiso 0.5 1 calc R U P A 2
C51 C 0.8396(3) 0.0268(2) 0.35604(13) 0.0656(10) Uani 1 1 d . . . . .
H51A H 0.7821 0.0191 0.3506 0.098 Uiso 1 1 calc R U . . .
H51B H 0.8878 -0.0321 0.3643 0.098 Uiso 1 1 calc R U . . .
H51C H 0.8659 0.0531 0.3273 0.098 Uiso 1 1 calc R U . . .
C52 C 0.7663(3) 0.0455(2) 0.46260(14) 0.0756(12) Uani 1 1 d . . . . .
H52A H 0.7379 0.0877 0.4881 0.113 Uiso 1 1 calc R U . . .
H52B H 0.8218 -0.0060 0.4721 0.113 Uiso 1 1 calc R U . . .
H52C H 0.7184 0.0239 0.4562 0.113 Uiso 1 1 calc R U . . .
C53 C 0.9212(3) 0.1198(2) 0.41822(14) 0.0652(10) Uani 1 1 d . . . . .
C54 C 1.0099(3) 0.0264(3) 0.4169(2) 0.109(2) Uani 1 1 d . . . . .
H54A H 0.9970 -0.0143 0.4428 0.164 Uiso 1 1 calc R U . . .
H54B H 1.0674 0.0361 0.4206 0.164 Uiso 1 1 calc R U . . .
H54C H 1.0203 -0.0007 0.3867 0.164 Uiso 1 1 calc R U . . .
C55 C 0.9033(3) 0.1598(3) 0.46795(16) 0.0821(13) Uani 1 1 d . . . . .
H55A H 0.8508 0.2195 0.4687 0.123 Uiso 1 1 calc R U . . .
H55B H 0.9618 0.1653 0.4736 0.123 Uiso 1 1 calc R U . . .
H55C H 0.8859 0.1194 0.4926 0.123 Uiso 1 1 calc R U . . .
C56 C 0.9454(3) 0.1860(4) 0.37924(18) 0.0952(15) Uani 1 1 d . . . . .
H56A H 0.9526 0.1634 0.3480 0.143 Uiso 1 1 calc R U . . .
H56B H 1.0055 0.1903 0.3834 0.143 Uiso 1 1 calc R U . . .
H56C H 0.8933 0.2459 0.3818 0.143 Uiso 1 1 calc R U . . .
K1 K 0.37199(4) 0.95105(4) 0.14298(2) 0.03903(13) Uani 1 1 d . . . . .
O1 O 0.40330(15) 1.10317(14) 0.16920(8) 0.0495(5) Uani 1 1 d . . . . .
O2 O 0.52960(15) 0.92134(15) 0.19233(7) 0.0483(5) Uani 1 1 d . . . . .
O3 O 0.46392(16) 0.77929(14) 0.18489(8) 0.0511(5) Uani 1 1 d . . . . .
O4 O 0.33215(16) 0.80288(14) 0.11962(8) 0.0488(5) Uani 1 1 d . . . . .
O5 O 0.21065(15) 0.98392(14) 0.09588(7) 0.0454(5) Uani 1 1 d . . . . .
O6 O 0.27763(15) 1.12611(14) 0.10292(8) 0.0489(5) Uani 1 1 d . . . . .
O7 O 0.4800(2) 0.9097(2) 0.05332(11) 0.0867(9) Uani 1 1 d D . . . .
O8 O 0.2422(2) 0.9945(2) 0.22626(13) 0.1050(11) Uani 1 1 d D . . . .
C57 C 0.4968(3) 1.0817(2) 0.18250(13) 0.0581(9) Uani 1 1 d . . . . .
H57A H 0.4969 1.1337 0.1976 0.070 Uiso 1 1 calc R U . . .
H57B H 0.5463 1.0689 0.1540 0.070 Uiso 1 1 calc R U . . .
C58 C 0.5195(3) 0.9997(2) 0.21662(13) 0.0584(9) Uani 1 1 d . . . . .
H58A H 0.5799 0.9884 0.2287 0.070 Uiso 1 1 calc R U . . .
H58B H 0.4672 1.0107 0.2438 0.070 Uiso 1 1 calc R U . . .
C59 C 0.5538(3) 0.8396(2) 0.22279(13) 0.0613(9) Uani 1 1 d . . . . .
H59A H 0.5047 0.8487 0.2513 0.074 Uiso 1 1 calc R U . . .
H59B H 0.6167 0.8253 0.2330 0.074 Uiso 1 1 calc R U . . .
C60 C 0.5582(3) 0.7618(2) 0.19575(14) 0.0609(9) Uani 1 1 d . . . . .
H60A H 0.6042 0.7554 0.1661 0.073 Uiso 1 1 calc R U . . .
H60B H 0.5809 0.7046 0.2151 0.073 Uiso 1 1 calc R U . . .
C61 C 0.4628(3) 0.7041(2) 0.16189(13) 0.0582(9) Uani 1 1 d . . . . .
H61A H 0.4846 0.6481 0.1823 0.070 Uiso 1 1 calc R U . . .
H61B H 0.5068 0.6943 0.1315 0.070 Uiso 1 1 calc R U . . .
C62 C 0.3612(3) 0.7258(2) 0.15318(13) 0.0568(9) Uani 1 1 d . . . . .
H62A H 0.3579 0.6727 0.1406 0.068 Uiso 1 1 calc R U . . .
H62B H 0.3167 0.7397 0.1833 0.068 Uiso 1 1 calc R U . . .
C63 C 0.2372(3) 0.8255(2) 0.10839(13) 0.0562(8) Uani 1 1 d . . . . .
H63A H 0.1895 0.8403 0.1375 0.067 Uiso 1 1 calc R U . . .
H63B H 0.2343 0.7733 0.0947 0.067 Uiso 1 1 calc R U . . .
C64 C 0.2142(3) 0.9062(2) 0.07316(12) 0.0536(8) Uani 1 1 d . . . . .
H64A H 0.2642 0.8929 0.0449 0.064 Uiso 1 1 calc R U . . .
H64B H 0.1515 0.9194 0.0630 0.064 Uiso 1 1 calc R U . . .
C65 C 0.1948(2) 1.0620(2) 0.06322(13) 0.0557(8) Uani 1 1 d . . . . .
H65A H 0.1354 1.0758 0.0496 0.067 Uiso 1 1 calc R U . . .
H65B H 0.2492 1.0491 0.0370 0.067 Uiso 1 1 calc R U . . .
C66 C 0.1856(2) 1.1426(2) 0.08920(14) 0.0576(9) Uani 1 1 d . . . . .
H66A H 0.1657 1.1981 0.0684 0.069 Uiso 1 1 calc R U . . .
H66B H 0.1362 1.1512 0.1176 0.069 Uiso 1 1 calc R U . . .
C67 C 0.2759(3) 1.2016(2) 0.12598(16) 0.0646(10) Uani 1 1 d . . . . .
H67A H 0.2301 1.2115 0.1558 0.077 Uiso 1 1 calc R U . . .
H67B H 0.2549 1.2571 0.1053 0.077 Uiso 1 1 calc R U . . .
C68 C 0.3769(3) 1.1810(2) 0.13649(15) 0.0622(9) Uani 1 1 d . . . . .
H68A H 0.4232 1.1685 0.1069 0.075 Uiso 1 1 calc R U . . .
H68B H 0.3781 1.2338 0.1504 0.075 Uiso 1 1 calc R U . . .
C69A C 0.5800(11) 0.8994(13) 0.0578(7) 0.076(4) Uani 0.463(10) 1 d D . P B 1
H69A H 0.5960 0.8733 0.0895 0.091 Uiso 0.463(10) 1 calc R U P B 1
H69B H 0.5865 0.9586 0.0528 0.091 Uiso 0.463(10) 1 calc R U P B 1
C70A C 0.6468(9) 0.8347(9) 0.0189(4) 0.0706(19) Uani 0.463(10) 1 d D . P B 1
H70A H 0.7119 0.8012 0.0274 0.085 Uiso 0.463(10) 1 calc R U P B 1
H70B H 0.6517 0.8678 -0.0120 0.085 Uiso 0.463(10) 1 calc R U P B 1
C71A C 0.594(3) 0.770(3) 0.0181(14) 0.075(3) Uani 0.463(10) 1 d D . P B 1
H71A H 0.6149 0.7372 -0.0114 0.090 Uiso 0.463(10) 1 calc R U P B 1
H71B H 0.6013 0.7272 0.0458 0.090 Uiso 0.463(10) 1 calc R U P B 1
C72A C 0.491(3) 0.842(2) 0.0203(14) 0.068(3) Uani 0.463(10) 1 d D . P B 1
H72A H 0.4800 0.8715 -0.0114 0.081 Uiso 0.463(10) 1 calc R U P B 1
H72B H 0.4439 0.8140 0.0313 0.081 Uiso 0.463(10) 1 calc R U P B 1
C73A C 0.2026(18) 1.0821(16) 0.2487(13) 0.089(5) Uani 0.5 1 d D . P C 1
H73A H 0.2289 1.1251 0.2304 0.107 Uiso 0.5 1 calc R U P C 1
H73B H 0.2169 1.0746 0.2814 0.107 Uiso 0.5 1 calc R U P C 1
C74A C 0.094(2) 1.115(2) 0.248(2) 0.130(9) Uani 0.5 1 d D . P C 1
H74A H 0.0566 1.1557 0.2741 0.156 Uiso 0.5 1 calc R U P C 1
H74B H 0.0760 1.1470 0.2177 0.156 Uiso 0.5 1 calc R U P C 1
C75A C 0.075(2) 1.027(3) 0.2550(13) 0.128(5) Uani 0.5 1 d D . P C 1
H75A H 0.0547 1.0140 0.2888 0.153 Uiso 0.5 1 calc R U P C 1
H75B H 0.0252 1.0301 0.2366 0.153 Uiso 0.5 1 calc R U P C 1
C76A C 0.1714(18) 0.954(2) 0.2370(15) 0.114(7) Uani 0.5 1 d D . P C 1
H76A H 0.1906 0.9045 0.2614 0.137 Uiso 0.5 1 calc R U P C 1
H76B H 0.1666 0.9290 0.2083 0.137 Uiso 0.5 1 calc R U P C 1
C69B C 0.5673(9) 0.9287(9) 0.0450(6) 0.076(4) Uani 0.537(10) 1 d D . P B 2
H69C H 0.5711 0.9615 0.0711 0.091 Uiso 0.537(10) 1 calc R U P B 2
H69D H 0.5728 0.9633 0.0147 0.091 Uiso 0.537(10) 1 calc R U P B 2
C70B C 0.6441(8) 0.8303(7) 0.0436(4) 0.0706(19) Uani 0.537(10) 1 d D . P B 2
H70C H 0.7075 0.8287 0.0275 0.085 Uiso 0.537(10) 1 calc R U P B 2
H70D H 0.6506 0.8018 0.0758 0.085 Uiso 0.537(10) 1 calc R U P B 2
C71B C 0.602(3) 0.783(2) 0.0149(11) 0.075(3) Uani 0.537(10) 1 d D . P B 2
H71C H 0.6240 0.7894 -0.0193 0.090 Uiso 0.537(10) 1 calc R U P B 2
H71D H 0.6218 0.7184 0.0246 0.090 Uiso 0.537(10) 1 calc R U P B 2
C72B C 0.493(3) 0.8327(19) 0.0264(12) 0.068(3) Uani 0.537(10) 1 d D . P B 2
H72C H 0.4635 0.8536 -0.0029 0.081 Uiso 0.537(10) 1 calc R U P B 2
H72D H 0.4635 0.7927 0.0455 0.081 Uiso 0.537(10) 1 calc R U P B 2
C73B C 0.225(2) 1.0652(17) 0.2563(13) 0.089(5) Uani 0.5 1 d D . P C 2
H73C H 0.2619 1.1025 0.2423 0.107 Uiso 0.5 1 calc R U P C 2
H73D H 0.2434 1.0401 0.2877 0.107 Uiso 0.5 1 calc R U P C 2
C74B C 0.118(2) 1.121(2) 0.261(2) 0.130(9) Uani 0.5 1 d D . P C 2
H74C H 0.1016 1.1635 0.2330 0.156 Uiso 0.5 1 calc R U P C 2
H74D H 0.0938 1.1544 0.2900 0.156 Uiso 0.5 1 calc R U P C 2
C75B C 0.083(2) 1.044(3) 0.2619(13) 0.128(5) Uani 0.5 1 d D . P C 2
H75C H 0.0807 1.0142 0.2939 0.153 Uiso 0.5 1 calc R U P C 2
H75D H 0.0174 1.0674 0.2528 0.153 Uiso 0.5 1 calc R U P C 2
C76B C 0.1544(17) 0.980(2) 0.2266(15) 0.114(7) Uani 0.5 1 d D . P C 2
H76C H 0.1632 0.9166 0.2366 0.137 Uiso 0.5 1 calc R U P C 2
H76D H 0.1339 0.9938 0.1950 0.137 Uiso 0.5 1 calc R U P C 2
K2 K 0.06843(5) 0.38350(4) 0.64765(2) 0.04317(14) Uani 1 1 d . . . . .
O9 O 0.1769(2) 0.22212(17) 0.59892(9) 0.0722(7) Uani 1 1 d . . . . .
O10 O 0.27364(17) 0.31349(17) 0.63743(9) 0.0647(6) Uani 1 1 d . . . . .
O11 O 0.15552(18) 0.46475(17) 0.69537(9) 0.0607(6) Uani 1 1 d . . . . .
O12 O -0.04250(19) 0.55583(18) 0.69021(9) 0.0701(7) Uani 1 1 d . . . . .
O13 O -0.13647(18) 0.4499(2) 0.66440(9) 0.0761(8) Uani 1 1 d . . . . .
O14 O -0.0274(2) 0.3157(2) 0.59694(9) 0.0754(8) Uani 1 1 d . . . . .
O15 O 0.08045(19) 0.4737(2) 0.56198(11) 0.0898(10) Uani 1 1 d D . . . .
O16 O 0.0941(3) 0.2603(2) 0.72554(10) 0.0896(10) Uani 1 1 d D . . . .
C77 C 0.2776(4) 0.2049(3) 0.58583(19) 0.0978(16) Uani 1 1 d . . . . .
H77A H 0.2866 0.2469 0.5593 0.117 Uiso 1 1 calc R U . . .
H77B H 0.3129 0.1423 0.5755 0.117 Uiso 1 1 calc R U . . .
C78 C 0.3161(3) 0.2181(3) 0.62805(19) 0.0872(14) Uani 1 1 d . . . . .
H78A H 0.2994 0.1823 0.6560 0.105 Uiso 1 1 calc R U . . .
H78B H 0.3870 0.1975 0.6213 0.105 Uiso 1 1 calc R U . . .
C79 C 0.3005(3) 0.3328(3) 0.67930(16) 0.0811(13) Uani 1 1 d . . . . .
H79A H 0.3714 0.3090 0.6768 0.097 Uiso 1 1 calc R U . . .
H79B H 0.2753 0.3033 0.7076 0.097 Uiso 1 1 calc R U . . .
C80 C 0.2590(3) 0.4339(3) 0.68368(16) 0.0783(12) Uani 1 1 d . . . . .
H80A H 0.2856 0.4495 0.7087 0.094 Uiso 1 1 calc R U . . .
H80B H 0.2762 0.4639 0.6535 0.094 Uiso 1 1 calc R U . . .
C81 C 0.1090(4) 0.5611(3) 0.69721(17) 0.0819(13) Uani 1 1 d . . . . .
H81A H 0.1112 0.5895 0.6649 0.098 Uiso 1 1 calc R U . . .
H81B H 0.1424 0.5841 0.7158 0.098 Uiso 1 1 calc R U . . .
C82 C 0.0071(4) 0.5845(3) 0.71981(17) 0.0868(14) Uani 1 1 d . . . . .
H82A H 0.0049 0.5537 0.7516 0.104 Uiso 1 1 calc R U . . .
H82B H -0.0250 0.6505 0.7235 0.104 Uiso 1 1 calc R U . . .
C83 C -0.1381(3) 0.5649(4) 0.71189(17) 0.0943(16) Uani 1 1 d . . . . .
H83A H -0.1750 0.6270 0.7226 0.113 Uiso 1 1 calc R U . . .
H83B H -0.1348 0.5221 0.7398 0.113 Uiso 1 1 calc R U . . .
C84 C -0.1874(3) 0.5451(4) 0.67649(18) 0.0937(16) Uani 1 1 d . . . . .
H84A H -0.2551 0.5565 0.6900 0.112 Uiso 1 1 calc R U . . .
H84B H -0.1869 0.5850 0.6477 0.112 Uiso 1 1 calc R U . . .
C85 C -0.1812(3) 0.4287(4) 0.63089(17) 0.0951(17) Uani 1 1 d . . . . .
H85A H -0.1812 0.4683 0.6019 0.114 Uiso 1 1 calc R U . . .
H85B H -0.2487 0.4390 0.6442 0.114 Uiso 1 1 calc R U . . .
C86 C -0.1267(4) 0.3306(4) 0.61891(17) 0.101(2) Uani 1 1 d . . . . .
H86A H -0.1258 0.2913 0.6480 0.121 Uiso 1 1 calc R U . . .
H86B H -0.1594 0.3144 0.5969 0.121 Uiso 1 1 calc R U . . .
C87 C 0.0276(5) 0.2275(3) 0.57870(19) 0.110(2) Uani 1 1 d . . . . .
H87A H -0.0023 0.2184 0.5530 0.132 Uiso 1 1 calc R U . . .
H87B H 0.0283 0.1804 0.6041 0.132 Uiso 1 1 calc R U . . .
C88 C 0.1291(5) 0.2192(3) 0.55996(16) 0.0955(17) Uani 1 1 d . . . . .
H88A H 0.1649 0.1616 0.5440 0.115 Uiso 1 1 calc R U . . .
H88B H 0.1282 0.2694 0.5365 0.115 Uiso 1 1 calc R U . . .
C89A C -0.0028(16) 0.5545(13) 0.5519(14) 0.077(4) Uani 0.390(10) 1 d D . P D 1
H89A H -0.0585 0.5637 0.5772 0.093 Uiso 0.390(10) 1 calc R U P D 1
H89B H -0.0219 0.5521 0.5211 0.093 Uiso 0.390(10) 1 calc R U P D 1
C90A C 0.0378(9) 0.6267(9) 0.5506(6) 0.0697(17) Uani 0.390(10) 1 d D . P D 1
H90A H 0.0263 0.6505 0.5823 0.084 Uiso 0.390(10) 1 calc R U P D 1
H90B H 0.0093 0.6774 0.5280 0.084 Uiso 0.390(10) 1 calc R U P D 1
C91A C 0.1444(15) 0.576(2) 0.5344(9) 0.069(3) Uani 0.390(10) 1 d D . P D 1
H91A H 0.1818 0.5864 0.5563 0.083 Uiso 0.390(10) 1 calc R U P D 1
H91B H 0.1625 0.6003 0.5025 0.083 Uiso 0.390(10) 1 calc R U P D 1
C92A C 0.169(2) 0.475(3) 0.5330(18) 0.070(3) Uani 0.390(10) 1 d D . P D 1
H92A H 0.1764 0.4562 0.5006 0.084 Uiso 0.390(10) 1 calc R U P D 1
H92B H 0.2266 0.4381 0.5477 0.084 Uiso 0.390(10) 1 calc R U P D 1
C93A C 0.1100(9) 0.1691(5) 0.7210(4) 0.074(2) Uani 0.697(18) 1 d D . P E 1
H93A H 0.1620 0.1280 0.7386 0.088 Uiso 0.697(18) 1 calc R U P E 1
H93B H 0.1270 0.1536 0.6874 0.088 Uiso 0.697(18) 1 calc R U P E 1
C94A C 0.0129(9) 0.1630(7) 0.7427(4) 0.089(3) Uani 0.697(18) 1 d D . P E 1
H94A H -0.0229 0.1615 0.7176 0.107 Uiso 0.697(18) 1 calc R U P E 1
H94B H 0.0227 0.1081 0.7638 0.107 Uiso 0.697(18) 1 calc R U P E 1
C95A C -0.0417(9) 0.2490(10) 0.7707(5) 0.120(4) Uani 0.697(18) 1 d D . P E 1
H95A H -0.0975 0.2909 0.7559 0.144 Uiso 0.697(18) 1 calc R U P E 1
H95B H -0.0643 0.2339 0.8038 0.144 Uiso 0.697(18) 1 calc R U P E 1
C96A C 0.034(2) 0.290(3) 0.7687(8) 0.125(5) Uani 0.697(18) 1 d D . P E 1
H96A H 0.0037 0.3570 0.7684 0.150 Uiso 0.697(18) 1 calc R U P E 1
H96B H 0.0701 0.2676 0.7958 0.150 Uiso 0.697(18) 1 calc R U P E 1
C89B C 0.0039(10) 0.5632(8) 0.5616(8) 0.077(4) Uani 0.610(10) 1 d D . P D 2
H89C H -0.0106 0.5899 0.5928 0.093 Uiso 0.610(10) 1 calc R U P D 2
H89D H -0.0553 0.5599 0.5543 0.093 Uiso 0.610(10) 1 calc R U P D 2
C90B C 0.0414(5) 0.6191(5) 0.5235(3) 0.0697(17) Uani 0.610(10) 1 d D . P D 2
H90C H 0.0155 0.6830 0.5320 0.084 Uiso 0.610(10) 1 calc R U P D 2
H90D H 0.0219 0.6166 0.4929 0.084 Uiso 0.610(10) 1 calc R U P D 2
C91B C 0.1497(9) 0.5793(14) 0.5198(5) 0.069(3) Uani 0.610(10) 1 d D . P D 2
H91C H 0.1722 0.6114 0.5393 0.083 Uiso 0.610(10) 1 calc R U P D 2
H91D H 0.1808 0.5809 0.4866 0.083 Uiso 0.610(10) 1 calc R U P D 2
C92B C 0.1686(14) 0.4830(16) 0.5391(11) 0.070(3) Uani 0.610(10) 1 d D . P D 2
H92C H 0.1982 0.4413 0.5129 0.084 Uiso 0.610(10) 1 calc R U P D 2
H92D H 0.2145 0.4661 0.5620 0.084 Uiso 0.610(10) 1 calc R U P D 2
C93B C 0.068(2) 0.1811(15) 0.7257(11) 0.074(2) Uani 0.303(18) 1 d D . P E 2
H93C H 0.1221 0.1252 0.7333 0.088 Uiso 0.303(18) 1 calc R U P E 2
H93D H 0.0545 0.1764 0.6940 0.088 Uiso 0.303(18) 1 calc R U P E 2
C94B C -0.022(2) 0.1910(19) 0.7627(10) 0.089(3) Uani 0.303(18) 1 d D . P E 2
H94C H -0.0775 0.1981 0.7473 0.107 Uiso 0.303(18) 1 calc R U P E 2
H94D H -0.0093 0.1380 0.7853 0.107 Uiso 0.303(18) 1 calc R U P E 2
C95B C -0.040(3) 0.276(2) 0.7872(14) 0.120(4) Uani 0.303(18) 1 d D . P E 2
H95C H -0.0545 0.2672 0.8220 0.144 Uiso 0.303(18) 1 calc R U P E 2
H95D H -0.0944 0.3280 0.7761 0.144 Uiso 0.303(18) 1 calc R U P E 2
C96B C 0.055(6) 0.290(8) 0.7729(19) 0.125(5) Uani 0.303(18) 1 d D . P E 2
H96C H 0.0438 0.3541 0.7742 0.150 Uiso 0.303(18) 1 calc R U P E 2
H96D H 0.1009 0.2538 0.7949 0.150 Uiso 0.303(18) 1 calc R U P E 2
O17 O 0.5623(3) 0.1976(3) 0.64587(12) 0.1052(11) Uani 1 1 d . . . . .
C97 C 0.6520(4) 0.1459(3) 0.6655(2) 0.0954(15) Uani 1 1 d . . . . .
H97A H 0.6621 0.0812 0.6713 0.114 Uiso 1 1 calc R U . . .
H97B H 0.6523 0.1707 0.6953 0.114 Uiso 1 1 calc R U . . .
C98 C 0.7283(4) 0.1593(4) 0.6257(3) 0.155(3) Uani 1 1 d . . . . .
H98A H 0.7780 0.1694 0.6393 0.187 Uiso 1 1 calc R U . . .
H98B H 0.7601 0.1050 0.6067 0.187 Uiso 1 1 calc R U . . .
C99 C 0.6790(4) 0.2372(6) 0.59653(19) 0.132(3) Uani 1 1 d . . . . .
H99A H 0.6795 0.2929 0.6076 0.158 Uiso 1 1 calc R U . . .
H99B H 0.7099 0.2300 0.5631 0.158 Uiso 1 1 calc R U . . .
C100 C 0.5819(5) 0.2411(7) 0.60147(19) 0.174(4) Uani 1 1 d . . . . .
H10A H 0.5360 0.3048 0.6003 0.208 Uiso 1 1 calc R U . . .
H10B H 0.5753 0.2100 0.5754 0.208 Uiso 1 1 calc R U . . .
O18 O 0.2659(4) 1.4074(3) 0.10883(17) 0.1533(19) Uani 1 1 d . . . . .
C101 C 0.2338(3) 1.4662(3) 0.07139(16) 0.0826(12) Uani 1 1 d . . . . .
H10C H 0.1736 1.4633 0.0652 0.099 Uiso 1 1 calc R U . . .
H10D H 0.2822 1.4472 0.0428 0.099 Uiso 1 1 calc R U . . .
C102 C 0.2155(3) 1.5617(3) 0.08031(17) 0.0843(13) Uani 1 1 d . . . . .
H10E H 0.1524 1.6042 0.0721 0.101 Uiso 1 1 calc R U . . .
H10F H 0.2667 1.5807 0.0625 0.101 Uiso 1 1 calc R U . . .
C103 C 0.2171(5) 1.5544(5) 0.1360(2) 0.133(2) Uani 1 1 d . . . . .
H10G H 0.2490 1.5917 0.1449 0.160 Uiso 1 1 calc R U . . .
H10H H 0.1516 1.5719 0.1541 0.160 Uiso 1 1 calc R U . . .
C104 C 0.2754(6) 1.4550(4) 0.1429(2) 0.128(2) Uani 1 1 d . . . . .
H10I H 0.3439 1.4450 0.1412 0.153 Uiso 1 1 calc R U . . .
H10J H 0.2535 1.4329 0.1746 0.153 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N1 2.381(2) . ?
Sm1 N2 2.409(2) . ?
Sm1 C23 2.512(2) . ?
Sm1 C26 2.549(2) . ?
Sm1 C21 2.603(2) . ?
Sm1 C24 2.616(2) . ?
Sm1 C25 2.626(2) . ?
Sm1 C22 2.652(2) . ?
Sm1 C6 2.916(3) . ?
Sm1 C1 2.949(2) . ?
Sm1 C7 3.070(3) . ?
Sm1 Fe1 3.3520(4) . ?
Sm2 N4 2.386(2) . ?
Sm2 N3 2.395(2) . ?
Sm2 C25 2.538(2) . ?
Sm2 C22 2.546(2) . ?
Sm2 C24 2.585(2) . ?
Sm2 C21 2.607(2) . ?
Sm2 C26 2.637(2) . ?
Sm2 C23 2.682(2) . ?
Sm2 C11 2.934(3) . ?
Sm2 C16 2.950(2) . ?
Sm2 Fe2 3.3582(4) . ?
Fe1 C3 2.027(3) . ?
Fe1 C8 2.029(3) . ?
Fe1 C9 2.029(3) . ?
Fe1 C4 2.030(3) . ?
Fe1 C10 2.047(3) . ?
Fe1 C5 2.049(3) . ?
Fe1 C2 2.059(3) . ?
Fe1 C7 2.074(2) . ?
Fe1 C1 2.138(2) . ?
Fe1 C6 2.160(2) . ?
Fe2 C13 2.013(3) . ?
Fe2 C14 2.023(3) . ?
Fe2 C18 2.027(3) . ?
Fe2 C19 2.030(3) . ?
Fe2 C17 2.040(3) . ?
Fe2 C12 2.041(3) . ?
Fe2 C20 2.065(3) . ?
Fe2 C15 2.070(3) . ?
Fe2 C16 2.130(3) . ?
Fe2 C11 2.154(2) . ?
Si1 N1 1.691(2) . ?
Si1 C34 1.873(3) . ?
Si1 C33 1.883(3) . ?
Si1 C35 1.903(3) . ?
Si2 N2 1.690(2) . ?
Si2 C40 1.871(3) . ?
Si2 C39 1.876(4) . ?
Si2 C41 1.919(4) . ?
Si3 N3 1.690(2) . ?
Si3 C46 1.870(4) . ?
Si3 C45 1.875(4) . ?
Si3 C47 1.896(4) . ?
Si4 N4 1.685(2) . ?
Si4 C52 1.874(4) . ?
Si4 C51 1.877(3) . ?
Si4 C53 1.906(4) . ?
N1 C1 1.386(3) . ?
N2 C6 1.380(3) . ?
N3 C11 1.383(3) . ?
N4 C16 1.391(3) . ?
C1 C2 1.433(4) . ?
C1 C5 1.436(4) . ?
C2 C3 1.423(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.431(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.430(4) . ?
C6 C7 1.446(4) . ?
C7 C8 1.424(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.430(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.437(4) . ?
C11 C15 1.439(4) . ?
C12 C13 1.425(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.431(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C20 1.432(4) . ?
C16 C17 1.435(4) . ?
C17 C18 1.425(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.430(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.432(4) . ?
C21 C22 1.447(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.458(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.479(3) . ?
C23 H23 0.9300 . ?
C24 C27 1.440(3) . ?
C24 C25 1.477(3) . ?
C25 C26 1.451(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.408(4) . ?
C27 C28 1.428(4) . ?
C28 C29 1.384(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C38 1.531(4) . ?
C35 C36 1.529(4) . ?
C35 C37 1.538(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C43 1.522(5) . ?
C41 C42 1.537(5) . ?
C41 C44 1.547(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C49B 1.571(14) . ?
C47 C49A 1.490(14) . ?
C47 C48A 1.612(9) . ?
C47 C50A 1.536(15) . ?
C47 C48B 1.525(8) . ?
C47 C50B 1.537(15) . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C56 1.525(6) . ?
C53 C55 1.541(5) . ?
C53 C54 1.546(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
K1 O8 2.730(3) . ?
K1 O7 2.742(3) . ?
K1 O3 2.748(2) . ?
K1 O6 2.773(2) . ?
K1 O4 2.808(2) . ?
K1 O5 2.813(2) . ?
K1 O2 2.814(2) . ?
K1 O1 2.825(2) . ?
K1 C69A 3.453(16) . ?
O1 C68 1.417(4) . ?
O1 C57 1.418(4) . ?
O2 C59 1.423(4) . ?
O2 C58 1.427(4) . ?
O3 C60 1.415(4) . ?
O3 C61 1.426(4) . ?
O4 C63 1.412(4) . ?
O4 C62 1.426(4) . ?
O5 C65 1.419(4) . ?
O5 C64 1.429(4) . ?
O6 C67 1.413(4) . ?
O6 C66 1.418(4) . ?
O7 C69B 1.431(12) . ?
O7 C72A 1.436(16) . ?
O7 C72B 1.440(14) . ?
O7 C69A 1.472(15) . ?
O8 C73B 1.393(15) . ?
O8 C76A 1.415(16) . ?
O8 C76B 1.425(16) . ?
O8 C73A 1.444(15) . ?
C57 C58 1.484(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.495(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.486(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.489(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.490(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.497(5) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69A C70A 1.519(16) . ?
C69A H69A 0.9700 . ?
C69A H69B 0.9700 . ?
C70A C71A 1.521(17) . ?
C70A H70A 0.9700 . ?
C70A H70B 0.9700 . ?
C71A C72A 1.505(17) . ?
C71A H71A 0.9700 . ?
C71A H71B 0.9700 . ?
C72A H72A 0.9700 . ?
C72A H72B 0.9700 . ?
C73A C74A 1.512(15) . ?
C73A H73A 0.9700 . ?
C73A H73B 0.9700 . ?
C74A C75A 1.513(16) . ?
C74A H74A 0.9700 . ?
C74A H74B 0.9700 . ?
C75A C76A 1.487(17) . ?
C75A H75A 0.9700 . ?
C75A H75B 0.9700 . ?
C76A H76A 0.9700 . ?
C76A H76B 0.9700 . ?
C69B C70B 1.526(14) . ?
C69B H69C 0.9700 . ?
C69B H69D 0.9700 . ?
C70B C71B 1.515(16) . ?
C70B H70C 0.9700 . ?
C70B H70D 0.9700 . ?
C71B C72B 1.502(16) . ?
C71B H71C 0.9700 . ?
C71B H71D 0.9700 . ?
C72B H72C 0.9700 . ?
C72B H72D 0.9700 . ?
C73B C74B 1.478(16) . ?
C73B H73C 0.9700 . ?
C73B H73D 0.9700 . ?
C74B C75B 1.504(16) . ?
C74B H74C 0.9700 . ?
C74B H74D 0.9700 . ?
C75B C76B 1.472(17) . ?
C75B H75C 0.9700 . ?
C75B H75D 0.9700 . ?
C76B H76C 0.9700 . ?
C76B H76D 0.9700 . ?
K2 O15 2.675(3) . ?
K2 O16 2.737(3) . ?
K2 O11 2.746(2) . ?
K2 O14 2.755(2) . ?
K2 O9 2.786(3) . ?
K2 O13 2.797(3) . ?
K2 O10 2.802(2) . ?
K2 O12 2.842(3) . ?
K2 C89B 3.460(14) . ?
K2 C79 3.511(4) . ?
K2 C88 3.535(4) . ?
O9 C77 1.411(6) . ?
O9 C88 1.431(5) . ?
O10 C79 1.416(5) . ?
O10 C78 1.421(5) . ?
O11 C81 1.405(5) . ?
O11 C80 1.418(4) . ?
O12 C83 1.413(5) . ?
O12 C82 1.427(5) . ?
O13 C85 1.392(5) . ?
O13 C84 1.441(6) . ?
O14 C87 1.411(6) . ?
O14 C86 1.443(6) . ?
O15 C92B 1.420(12) . ?
O15 C89B 1.426(12) . ?
O15 C89A 1.434(17) . ?
O15 C92A 1.433(17) . ?
O16 C93A 1.383(8) . ?
O16 C96A 1.385(11) . ?
O16 C96B 1.409(19) . ?
O16 C93B 1.453(17) . ?
C77 C78 1.483(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.479(6) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.462(6) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.471(7) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.485(7) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.479(8) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89A C90A 1.487(18) . ?
C89A H89A 0.9700 . ?
C89A H89B 0.9700 . ?
C90A C91A 1.488(17) . ?
C90A H90A 0.9700 . ?
C90A H90B 0.9700 . ?
C91A C92A 1.497(18) . ?
C91A H91A 0.9700 . ?
C91A H91B 0.9700 . ?
C92A H92A 0.9700 . ?
C92A H92B 0.9700 . ?
C93A C94A 1.511(9) . ?
C93A H93A 0.9700 . ?
C93A H93B 0.9700 . ?
C94A C95A 1.509(10) . ?
C94A H94A 0.9700 . ?
C94A H94B 0.9700 . ?
C95A C96A 1.507(14) . ?
C95A H95A 0.9700 . ?
C95A H95B 0.9700 . ?
C96A H96A 0.9700 . ?
C96A H96B 0.9700 . ?
C89B C90B 1.489(15) . ?
C89B H89C 0.9700 . ?
C89B H89D 0.9700 . ?
C90B C91B 1.481(12) . ?
C90B H90C 0.9700 . ?
C90B H90D 0.9700 . ?
C91B C92B 1.489(14) . ?
C91B H91C 0.9700 . ?
C91B H91D 0.9700 . ?
C92B H92C 0.9700 . ?
C92B H92D 0.9700 . ?
C93B C94B 1.516(17) . ?
C93B H93C 0.9700 . ?
C93B H93D 0.9700 . ?
C94B C95B 1.486(17) . ?
C94B H94C 0.9700 . ?
C94B H94D 0.9700 . ?
C95B C96B 1.510(19) . ?
C95B H95C 0.9700 . ?
C95B H95D 0.9700 . ?
C96B H96C 0.9700 . ?
C96B H96D 0.9700 . ?
O17 C100 1.398(6) . ?
O17 C97 1.443(6) . ?
C97 C98 1.514(7) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 C99 1.416(8) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.416(7) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
O18 C101 1.347(5) . ?
O18 C104 1.347(6) . ?
C101 C102 1.466(6) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C102 C103 1.567(7) . ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
C103 C104 1.474(8) . ?
C103 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C104 H10I 0.9700 . ?
C104 H10J 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sm1 N2 98.13(8) . . ?
N1 Sm1 C23 117.73(8) . . ?
N2 Sm1 C23 138.28(8) . . ?
N1 Sm1 C26 122.53(8) . . ?
N2 Sm1 C26 109.25(8) . . ?
C23 Sm1 C26 70.02(8) . . ?
N1 Sm1 C21 98.71(7) . . ?
N2 Sm1 C21 139.10(8) . . ?
C23 Sm1 C21 58.99(8) . . ?
C26 Sm1 C21 32.25(8) . . ?
N1 Sm1 C24 151.18(7) . . ?
N2 Sm1 C24 108.39(8) . . ?
C23 Sm1 C24 33.45(7) . . ?
C26 Sm1 C24 59.03(8) . . ?
C21 Sm1 C24 68.38(7) . . ?
N1 Sm1 C25 154.72(7) . . ?
N2 Sm1 C25 97.15(7) . . ?
C23 Sm1 C25 58.92(7) . . ?
C26 Sm1 C25 32.53(8) . . ?
C21 Sm1 C25 57.12(8) . . ?
C24 Sm1 C25 32.74(7) . . ?
N1 Sm1 C22 97.59(7) . . ?
N2 Sm1 C22 163.46(7) . . ?
C23 Sm1 C22 32.67(8) . . ?
C26 Sm1 C22 57.24(8) . . ?
C21 Sm1 C22 31.95(8) . . ?
C24 Sm1 C22 57.50(7) . . ?
C25 Sm1 C22 66.32(7) . . ?
N1 Sm1 C6 91.60(7) . . ?
N2 Sm1 C6 28.01(7) . . ?
C23 Sm1 C6 124.25(8) . . ?
C26 Sm1 C6 133.42(8) . . ?
C21 Sm1 C6 165.62(8) . . ?
C24 Sm1 C6 106.47(7) . . ?
C25 Sm1 C6 111.01(7) . . ?
C22 Sm1 C6 156.02(8) . . ?
N1 Sm1 C1 27.61(7) . . ?
N2 Sm1 C1 90.42(7) . . ?
C23 Sm1 C1 111.19(7) . . ?
C26 Sm1 C1 148.80(8) . . ?
C21 Sm1 C1 119.79(7) . . ?
C24 Sm1 C1 138.18(7) . . ?
C25 Sm1 C1 170.09(7) . . ?
C22 Sm1 C1 105.94(7) . . ?
C6 Sm1 C1 73.33(7) . . ?
N1 Sm1 C7 101.93(7) . . ?
N2 Sm1 C7 52.64(7) . . ?
C23 Sm1 C7 96.98(8) . . ?
C26 Sm1 C7 134.96(8) . . ?
C21 Sm1 C7 153.95(7) . . ?
C24 Sm1 C7 86.00(7) . . ?
C25 Sm1 C7 103.34(7) . . ?
C22 Sm1 C7 128.22(8) . . ?
C6 Sm1 C7 27.81(7) . . ?
C1 Sm1 C7 76.23(7) . . ?
N1 Sm1 Fe1 64.79(5) . . ?
N2 Sm1 Fe1 65.02(5) . . ?
C23 Sm1 Fe1 110.19(6) . . ?
C26 Sm1 Fe1 172.06(6) . . ?
C21 Sm1 Fe1 154.82(6) . . ?
C24 Sm1 Fe1 116.52(5) . . ?
C25 Sm1 Fe1 140.40(5) . . ?
C22 Sm1 Fe1 127.26(6) . . ?
C6 Sm1 Fe1 39.56(5) . . ?
C1 Sm1 Fe1 39.02(5) . . ?
C7 Sm1 Fe1 37.35(5) . . ?
N4 Sm2 N3 97.34(8) . . ?
N4 Sm2 C25 110.15(8) . . ?
N3 Sm2 C25 145.75(8) . . ?
N4 Sm2 C22 132.59(8) . . ?
N3 Sm2 C22 106.78(8) . . ?
C25 Sm2 C22 69.21(8) . . ?
N4 Sm2 C24 142.11(8) . . ?
N3 Sm2 C24 113.95(8) . . ?
C25 Sm2 C24 33.51(7) . . ?
C22 Sm2 C24 59.19(8) . . ?
N4 Sm2 C21 104.39(8) . . ?
N3 Sm2 C21 134.66(8) . . ?
C25 Sm2 C21 58.13(8) . . ?
C22 Sm2 C21 32.58(8) . . ?
C24 Sm2 C21 68.78(8) . . ?
N4 Sm2 C26 95.60(8) . . ?
N3 Sm2 C26 164.16(7) . . ?
C25 Sm2 C26 32.51(8) . . ?
C22 Sm2 C26 57.47(8) . . ?
C24 Sm2 C26 58.33(8) . . ?
C21 Sm2 C26 31.69(8) . . ?
N4 Sm2 C23 160.73(8) . . ?
N3 Sm2 C23 99.78(8) . . ?
C25 Sm2 C23 57.88(7) . . ?
C22 Sm2 C23 32.26(8) . . ?
C24 Sm2 C23 32.55(7) . . ?
C21 Sm2 C23 56.88(8) . . ?
C26 Sm2 C23 66.18(8) . . ?
N4 Sm2 C11 90.43(8) . . ?
N3 Sm2 C11 27.79(7) . . ?
C25 Sm2 C11 128.94(8) . . ?
C22 Sm2 C11 128.22(8) . . ?
C24 Sm2 C11 107.14(8) . . ?
C21 Sm2 C11 160.30(8) . . ?
C26 Sm2 C11 161.20(8) . . ?
C23 Sm2 C11 108.84(8) . . ?
N4 Sm2 C16 27.72(7) . . ?
N3 Sm2 C16 90.33(7) . . ?
C25 Sm2 C16 104.43(7) . . ?
C22 Sm2 C16 157.78(8) . . ?
C24 Sm2 C16 126.85(7) . . ?
C21 Sm2 C16 125.62(8) . . ?
C26 Sm2 C16 105.32(8) . . ?
C23 Sm2 C16 159.40(7) . . ?
C11 Sm2 C16 72.83(7) . . ?
N4 Sm2 Fe2 64.37(5) . . ?
N3 Sm2 Fe2 64.82(5) . . ?
C25 Sm2 Fe2 108.75(5) . . ?
C22 Sm2 Fe2 162.99(6) . . ?
C24 Sm2 Fe2 109.28(5) . . ?
C21 Sm2 Fe2 160.23(6) . . ?
C26 Sm2 Fe2 129.71(6) . . ?
C23 Sm2 Fe2 131.75(5) . . ?
C11 Sm2 Fe2 39.31(5) . . ?
C16 Sm2 Fe2 38.80(5) . . ?
C3 Fe1 C8 109.01(11) . . ?
C3 Fe1 C9 120.24(11) . . ?
C8 Fe1 C9 40.77(11) . . ?
C3 Fe1 C4 40.66(12) . . ?
C8 Fe1 C4 124.00(11) . . ?
C9 Fe1 C4 104.80(11) . . ?
C3 Fe1 C10 154.81(11) . . ?
C8 Fe1 C10 68.30(12) . . ?
C9 Fe1 C10 41.08(11) . . ?
C4 Fe1 C10 118.53(12) . . ?
C3 Fe1 C5 68.45(12) . . ?
C8 Fe1 C5 159.96(11) . . ?
C9 Fe1 C5 121.95(11) . . ?
C4 Fe1 C5 41.07(11) . . ?
C10 Fe1 C5 105.10(12) . . ?
C3 Fe1 C2 40.74(11) . . ?
C8 Fe1 C2 124.46(11) . . ?
C9 Fe1 C2 157.67(11) . . ?
C4 Fe1 C2 68.15(11) . . ?
C10 Fe1 C2 161.09(11) . . ?
C5 Fe1 C2 67.49(11) . . ?
C3 Fe1 C7 128.06(11) . . ?
C8 Fe1 C7 40.61(10) . . ?
C9 Fe1 C7 68.17(11) . . ?
C4 Fe1 C7 162.77(11) . . ?
C10 Fe1 C7 67.23(11) . . ?
C5 Fe1 C7 156.03(11) . . ?
C2 Fe1 C7 112.05(11) . . ?
C3 Fe1 C1 68.09(10) . . ?
C8 Fe1 C1 159.16(11) . . ?
C9 Fe1 C1 159.12(11) . . ?
C4 Fe1 C1 68.20(10) . . ?
C10 Fe1 C1 123.48(11) . . ?
C5 Fe1 C1 40.04(10) . . ?
C2 Fe1 C1 39.88(10) . . ?
C7 Fe1 C1 123.82(10) . . ?
C3 Fe1 C6 164.61(11) . . ?
C8 Fe1 C6 67.86(10) . . ?
C9 Fe1 C6 68.00(10) . . ?
C4 Fe1 C6 153.85(12) . . ?
C10 Fe1 C6 39.62(10) . . ?
C5 Fe1 C6 119.88(11) . . ?
C2 Fe1 C6 127.55(10) . . ?
C7 Fe1 C6 39.88(10) . . ?
C1 Fe1 C6 109.12(10) . . ?
C3 Fe1 Sm1 108.77(8) . . ?
C8 Fe1 Sm1 103.77(8) . . ?
C9 Fe1 Sm1 125.80(8) . . ?
C4 Fe1 Sm1 128.00(8) . . ?
C10 Fe1 Sm1 95.93(7) . . ?
C5 Fe1 Sm1 95.63(7) . . ?
C2 Fe1 Sm1 68.46(7) . . ?
C7 Fe1 Sm1 63.92(7) . . ?
C1 Fe1 Sm1 60.25(6) . . ?
C6 Fe1 Sm1 59.28(7) . . ?
C13 Fe2 C14 40.71(14) . . ?
C13 Fe2 C18 104.25(12) . . ?
C14 Fe2 C18 122.11(11) . . ?
C13 Fe2 C19 120.73(11) . . ?
C14 Fe2 C19 108.29(12) . . ?
C18 Fe2 C19 40.69(11) . . ?
C13 Fe2 C17 120.52(14) . . ?
C14 Fe2 C17 157.73(12) . . ?
C18 Fe2 C17 41.01(11) . . ?
C19 Fe2 C17 68.48(12) . . ?
C13 Fe2 C12 41.13(13) . . ?
C14 Fe2 C12 68.64(15) . . ?
C18 Fe2 C12 119.07(12) . . ?
C19 Fe2 C12 155.76(11) . . ?
C17 Fe2 C12 104.82(14) . . ?
C13 Fe2 C20 158.92(12) . . ?
C14 Fe2 C20 125.47(13) . . ?
C18 Fe2 C20 68.16(11) . . ?
C19 Fe2 C20 40.86(10) . . ?
C17 Fe2 C20 67.44(12) . . ?
C12 Fe2 C20 159.84(12) . . ?
C13 Fe2 C15 68.11(12) . . ?
C14 Fe2 C15 40.91(11) . . ?
C18 Fe2 C15 160.97(11) . . ?
C19 Fe2 C15 126.99(12) . . ?
C17 Fe2 C15 157.94(11) . . ?
C12 Fe2 C15 67.40(13) . . ?
C20 Fe2 C15 112.41(11) . . ?
C13 Fe2 C16 157.50(13) . . ?
C14 Fe2 C16 161.01(12) . . ?
C18 Fe2 C16 68.38(10) . . ?
C19 Fe2 C16 68.35(10) . . ?
C17 Fe2 C16 40.19(10) . . ?
C12 Fe2 C16 122.38(13) . . ?
C20 Fe2 C16 39.89(10) . . ?
C15 Fe2 C16 125.16(10) . . ?
C13 Fe2 C11 68.14(11) . . ?
C14 Fe2 C11 68.23(11) . . ?
C18 Fe2 C11 155.41(12) . . ?
C19 Fe2 C11 163.18(11) . . ?
C17 Fe2 C11 121.21(12) . . ?
C12 Fe2 C11 39.96(10) . . ?
C20 Fe2 C11 126.75(10) . . ?
C15 Fe2 C11 39.77(11) . . ?
C16 Fe2 C11 109.25(10) . . ?
C13 Fe2 Sm2 126.63(8) . . ?
C14 Fe2 Sm2 105.41(9) . . ?
C18 Fe2 Sm2 127.84(8) . . ?
C19 Fe2 Sm2 107.56(8) . . ?
C17 Fe2 Sm2 96.36(7) . . ?
C12 Fe2 Sm2 96.20(8) . . ?
C20 Fe2 Sm2 67.30(7) . . ?
C15 Fe2 Sm2 65.23(7) . . ?
C16 Fe2 Sm2 60.19(6) . . ?
C11 Fe2 Sm2 59.66(7) . . ?
N1 Si1 C34 108.35(12) . . ?
N1 Si1 C33 113.65(12) . . ?
C34 Si1 C33 107.56(14) . . ?
N1 Si1 C35 111.58(13) . . ?
C34 Si1 C35 108.12(14) . . ?
C33 Si1 C35 107.37(13) . . ?
N2 Si2 C40 107.24(13) . . ?
N2 Si2 C39 115.85(16) . . ?
C40 Si2 C39 106.32(18) . . ?
N2 Si2 C41 110.85(14) . . ?
C40 Si2 C41 107.53(15) . . ?
C39 Si2 C41 108.6(2) . . ?
N3 Si3 C46 115.6(2) . . ?
N3 Si3 C45 107.18(14) . . ?
C46 Si3 C45 106.6(2) . . ?
N3 Si3 C47 111.31(16) . . ?
C46 Si3 C47 107.0(3) . . ?
C45 Si3 C47 108.84(19) . . ?
N4 Si4 C52 115.58(16) . . ?
N4 Si4 C51 106.31(13) . . ?
C52 Si4 C51 107.01(18) . . ?
N4 Si4 C53 112.15(14) . . ?
C52 Si4 C53 106.13(19) . . ?
C51 Si4 C53 109.47(17) . . ?
C1 N1 Si1 125.82(17) . . ?
C1 N1 Sm1 99.65(14) . . ?
Si1 N1 Sm1 133.77(11) . . ?
C6 N2 Si2 126.46(18) . . ?
C6 N2 Sm1 96.89(15) . . ?
Si2 N2 Sm1 131.57(12) . . ?
C11 N3 Si3 126.44(18) . . ?
C11 N3 Sm2 98.36(15) . . ?
Si3 N3 Sm2 129.80(13) . . ?
C16 N4 Si4 124.65(18) . . ?
C16 N4 Sm2 99.35(15) . . ?
Si4 N4 Sm2 135.37(11) . . ?
N1 C1 C2 125.0(2) . . ?
N1 C1 C5 129.5(2) . . ?
C2 C1 C5 105.4(2) . . ?
N1 C1 Fe1 127.53(17) . . ?
C2 C1 Fe1 67.07(14) . . ?
C5 C1 Fe1 66.62(14) . . ?
N1 C1 Sm1 52.75(12) . . ?
C2 C1 Sm1 87.68(15) . . ?
C5 C1 Sm1 135.34(18) . . ?
Fe1 C1 Sm1 80.73(7) . . ?
C3 C2 C1 109.6(2) . . ?
C3 C2 Fe1 68.44(15) . . ?
C1 C2 Fe1 73.05(15) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.2 . . ?
Fe1 C2 H2 124.9 . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 Fe1 69.78(16) . . ?
C2 C3 Fe1 70.81(14) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 125.0 . . ?
C3 C4 C5 107.6(2) . . ?
C3 C4 Fe1 69.56(15) . . ?
C5 C4 Fe1 70.15(15) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 109.3(3) . . ?
C4 C5 Fe1 68.78(15) . . ?
C1 C5 Fe1 73.34(15) . . ?
C4 C5 H5 125.3 . . ?
C1 C5 H5 125.3 . . ?
Fe1 C5 H5 124.1 . . ?
N2 C6 C10 130.4(2) . . ?
N2 C6 C7 124.5(2) . . ?
C10 C6 C7 105.0(2) . . ?
N2 C6 Fe1 127.74(18) . . ?
C10 C6 Fe1 65.91(14) . . ?
C7 C6 Fe1 66.83(13) . . ?
N2 C6 Sm1 55.10(12) . . ?
C10 C6 Sm1 139.01(18) . . ?
C7 C6 Sm1 82.01(14) . . ?
Fe1 C6 Sm1 81.16(7) . . ?
C8 C7 C6 109.3(2) . . ?
C8 C7 Fe1 68.02(15) . . ?
C6 C7 Fe1 73.29(14) . . ?
C8 C7 Sm1 144.73(17) . . ?
C6 C7 Sm1 70.18(14) . . ?
Fe1 C7 Sm1 78.73(8) . . ?
C8 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
Fe1 C7 H7 124.9 . . ?
Sm1 C7 H7 65.6 . . ?
C9 C8 C7 108.3(2) . . ?
C9 C8 Fe1 69.62(16) . . ?
C7 C8 Fe1 71.37(15) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 124.7 . . ?
C8 C9 C10 107.1(2) . . ?
C8 C9 Fe1 69.61(15) . . ?
C10 C9 Fe1 70.11(15) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 H9 126.4 . . ?
Fe1 C9 H9 125.4 . . ?
C6 C10 C9 110.2(2) . . ?
C6 C10 Fe1 74.48(14) . . ?
C9 C10 Fe1 68.81(15) . . ?
C6 C10 H10 124.9 . . ?
C9 C10 H10 124.9 . . ?
Fe1 C10 H10 123.3 . . ?
N3 C11 C12 130.9(3) . . ?
N3 C11 C15 124.0(2) . . ?
C12 C11 C15 105.0(2) . . ?
N3 C11 Fe2 127.4(2) . . ?
C12 C11 Fe2 65.81(14) . . ?
C15 C11 Fe2 67.00(14) . . ?
N3 C11 Sm2 53.85(13) . . ?
C12 C11 Sm2 137.8(2) . . ?
C15 C11 Sm2 83.60(15) . . ?
Fe2 C11 Sm2 81.03(8) . . ?
C13 C12 C11 109.5(3) . . ?
C13 C12 Fe2 68.36(16) . . ?
C11 C12 Fe2 74.23(15) . . ?
C13 C12 H12 125.3 . . ?
C11 C12 H12 125.3 . . ?
Fe2 C12 H12 123.7 . . ?
C14 C13 C12 108.2(3) . . ?
C14 C13 Fe2 70.04(17) . . ?
C12 C13 Fe2 70.51(17) . . ?
C14 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
Fe2 C13 H13 125.2 . . ?
C13 C14 C15 107.5(3) . . ?
C13 C14 Fe2 69.25(18) . . ?
C15 C14 Fe2 71.31(16) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
Fe2 C14 H14 124.8 . . ?
C14 C15 C11 109.6(3) . . ?
C14 C15 Fe2 67.77(15) . . ?
C11 C15 Fe2 73.24(15) . . ?
C14 C15 H15 125.2 . . ?
C11 C15 H15 125.2 . . ?
Fe2 C15 H15 125.3 . . ?
N4 C16 C20 124.8(2) . . ?
N4 C16 C17 129.8(2) . . ?
C20 C16 C17 105.2(2) . . ?
N4 C16 Fe2 126.96(18) . . ?
C20 C16 Fe2 67.58(14) . . ?
C17 C16 Fe2 66.52(15) . . ?
N4 C16 Sm2 52.93(12) . . ?
C20 C16 Sm2 86.15(14) . . ?
C17 C16 Sm2 137.00(19) . . ?
Fe2 C16 Sm2 81.01(8) . . ?
C18 C17 C16 109.7(2) . . ?
C18 C17 Fe2 69.01(15) . . ?
C16 C17 Fe2 73.30(15) . . ?
C18 C17 H17 125.2 . . ?
C16 C17 H17 125.2 . . ?
Fe2 C17 H17 124.1 . . ?
C19 C18 C17 107.7(2) . . ?
C19 C18 Fe2 69.76(15) . . ?
C17 C18 Fe2 69.98(15) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Fe2 C18 H18 125.7 . . ?
C18 C19 C20 107.7(2) . . ?
C18 C19 Fe2 69.55(15) . . ?
C20 C19 Fe2 70.87(14) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
Fe2 C19 H19 125.0 . . ?
C19 C20 C16 109.6(2) . . ?
C19 C20 Fe2 68.27(15) . . ?
C16 C20 Fe2 72.53(15) . . ?
C19 C20 H20 125.2 . . ?
C16 C20 H20 125.2 . . ?
Fe2 C20 H20 125.6 . . ?
C26 C21 C22 120.0(2) . . ?
C26 C21 Sm1 71.80(14) . . ?
C22 C21 Sm1 75.88(14) . . ?
C26 C21 Sm2 75.29(14) . . ?
C22 C21 Sm2 71.36(14) . . ?
Sm1 C21 Sm2 111.25(9) . . ?
C26 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
Sm1 C21 H21 123.8 . . ?
Sm2 C21 H21 125.0 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 Sm2 76.05(14) . . ?
C23 C22 Sm2 79.02(13) . . ?
C21 C22 Sm1 72.17(14) . . ?
C23 C22 Sm1 68.39(13) . . ?
Sm2 C22 Sm1 111.65(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
Sm2 C22 H22 115.7 . . ?
Sm1 C22 H22 132.7 . . ?
C22 C23 C24 119.2(2) . . ?
C22 C23 Sm1 78.94(14) . . ?
C24 C23 Sm1 77.11(13) . . ?
C22 C23 Sm2 68.72(13) . . ?
C24 C23 Sm2 70.10(12) . . ?
Sm1 C23 Sm2 111.74(9) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
Sm1 C23 H23 114.2 . . ?
Sm2 C23 H23 134.1 . . ?
C27 C24 C25 121.2(2) . . ?
C27 C24 C23 121.1(2) . . ?
C25 C24 C23 117.6(2) . . ?
C27 C24 Sm2 121.58(16) . . ?
C25 C24 Sm2 71.49(13) . . ?
C23 C24 Sm2 77.35(13) . . ?
C27 C24 Sm1 126.83(16) . . ?
C25 C24 Sm1 74.00(13) . . ?
C23 C24 Sm1 69.44(13) . . ?
Sm2 C24 Sm1 111.59(9) . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 Sm2 77.51(14) . . ?
C24 C25 Sm2 74.99(13) . . ?
C26 C25 Sm1 70.84(13) . . ?
C24 C25 Sm1 73.25(12) . . ?
Sm2 C25 Sm1 112.79(9) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
Sm2 C25 H25 118.7 . . ?
Sm1 C25 H25 128.5 . . ?
C21 C26 C25 120.2(2) . . ?
C21 C26 Sm1 75.94(14) . . ?
C25 C26 Sm1 76.63(14) . . ?
C21 C26 Sm2 73.02(14) . . ?
C25 C26 Sm2 69.98(13) . . ?
Sm1 C26 Sm2 112.03(9) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
Sm1 C26 H26 118.4 . . ?
Sm2 C26 H26 129.5 . . ?
C32 C27 C28 115.0(2) . . ?
C32 C27 C24 123.2(2) . . ?
C28 C27 C24 121.8(2) . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C29 117.9(3) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 121.6(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 122.1(3) . . ?
C31 C32 H32 119.0 . . ?
C27 C32 H32 119.0 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C35 C36 108.0(3) . . ?
C38 C35 C37 108.9(3) . . ?
C36 C35 C37 109.6(3) . . ?
C38 C35 Si1 109.0(2) . . ?
C36 C35 Si1 109.0(2) . . ?
C37 C35 Si1 112.3(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 109.6(4) . . ?
C43 C41 C44 108.0(4) . . ?
C42 C41 C44 109.7(4) . . ?
C43 C41 Si2 109.9(3) . . ?
C42 C41 Si2 111.0(3) . . ?
C44 C41 Si2 108.5(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49A C47 C48A 114.6(8) . . ?
C49A C47 C50A 111.1(18) . . ?
C48A C47 C50A 106.0(14) . . ?
C49B C47 C48B 103.5(8) . . ?
C49B C47 C50B 106.8(15) . . ?
C48B C47 C50B 110.3(19) . . ?
C49B C47 Si3 104.4(15) . . ?
C49A C47 Si3 113.3(16) . . ?
C48A C47 Si3 101.7(4) . . ?
C50A C47 Si3 110(3) . . ?
C48B C47 Si3 121.4(5) . . ?
C50B C47 Si3 109(3) . . ?
C47 C48A H48A 109.5 . . ?
C47 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47 C49A H49A 109.5 . . ?
C47 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47 C50A H50A 109.5 . . ?
C47 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C47 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C47 C48B H48D 109.5 . . ?
C47 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C49B H49D 109.5 . . ?
C47 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47 C50B H50D 109.5 . . ?
C47 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C47 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C55 109.0(4) . . ?
C56 C53 C54 109.0(4) . . ?
C55 C53 C54 108.5(3) . . ?
C56 C53 Si4 108.8(3) . . ?
C55 C53 Si4 110.2(3) . . ?
C54 C53 Si4 111.3(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O8 K1 O7 171.86(10) . . ?
O8 K1 O3 88.31(10) . . ?
O7 K1 O3 95.03(9) . . ?
O8 K1 O6 90.44(10) . . ?
O7 K1 O6 86.29(9) . . ?
O3 K1 O6 178.60(7) . . ?
O8 K1 O4 97.94(8) . . ?
O7 K1 O4 77.31(7) . . ?
O3 K1 O4 61.27(6) . . ?
O6 K1 O4 119.56(6) . . ?
O8 K1 O5 87.25(9) . . ?
O7 K1 O5 84.65(8) . . ?
O3 K1 O5 119.42(6) . . ?
O6 K1 O5 61.12(6) . . ?
O4 K1 O5 59.70(6) . . ?
O8 K1 O2 91.17(9) . . ?
O7 K1 O2 96.94(8) . . ?
O3 K1 O2 61.10(6) . . ?
O6 K1 O2 118.32(6) . . ?
O4 K1 O2 121.19(7) . . ?
O5 K1 O2 178.31(7) . . ?
O8 K1 O1 79.55(8) . . ?
O7 K1 O1 105.06(7) . . ?
O3 K1 O1 119.41(7) . . ?
O6 K1 O1 59.70(6) . . ?
O4 K1 O1 177.30(7) . . ?
O5 K1 O1 118.94(6) . . ?
O2 K1 O1 60.11(6) . . ?
O8 K1 C69A 163.9(3) . . ?
O7 K1 C69A 24.2(3) . . ?
O3 K1 C69A 86.4(3) . . ?
O6 K1 C69A 94.6(3) . . ?
O4 K1 C69A 92.8(3) . . ?
O5 K1 C69A 108.5(3) . . ?
O2 K1 C69A 73.0(3) . . ?
O1 K1 C69A 89.9(3) . . ?
C68 O1 C57 112.1(2) . . ?
C68 O1 K1 114.47(18) . . ?
C57 O1 K1 114.94(18) . . ?
C59 O2 C58 112.2(2) . . ?
C59 O2 K1 113.39(18) . . ?
C58 O2 K1 113.82(18) . . ?
C60 O3 C61 111.7(3) . . ?
C60 O3 K1 114.94(18) . . ?
C61 O3 K1 115.39(18) . . ?
C63 O4 C62 113.2(2) . . ?
C63 O4 K1 115.81(17) . . ?
C62 O4 K1 112.53(17) . . ?
C65 O5 C64 111.3(2) . . ?
C65 O5 K1 110.93(16) . . ?
C64 O5 K1 114.92(17) . . ?
C67 O6 C66 112.2(2) . . ?
C67 O6 K1 117.25(19) . . ?
C66 O6 K1 115.26(17) . . ?
C69B O7 C72B 110.6(17) . . ?
C72A O7 C69A 106(2) . . ?
C69B O7 K1 114.7(7) . . ?
C72A O7 K1 131.8(19) . . ?
C72B O7 K1 125.6(16) . . ?
C69A O7 K1 106.1(7) . . ?
C73B O8 C76B 110(2) . . ?
C76A O8 C73A 108(2) . . ?
C73B O8 K1 127.1(16) . . ?
C76A O8 K1 118.5(16) . . ?
C76B O8 K1 114.8(16) . . ?
C73A O8 K1 126.0(16) . . ?
O1 C57 C58 109.1(3) . . ?
O1 C57 H57A 109.9 . . ?
C58 C57 H57A 109.9 . . ?
O1 C57 H57B 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
O2 C58 C57 109.3(3) . . ?
O2 C58 H58A 109.8 . . ?
C57 C58 H58A 109.8 . . ?
O2 C58 H58B 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
O2 C59 C60 109.2(3) . . ?
O2 C59 H59A 109.8 . . ?
C60 C59 H59A 109.8 . . ?
O2 C59 H59B 109.8 . . ?
C60 C59 H59B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
O3 C60 C59 109.5(3) . . ?
O3 C60 H60A 109.8 . . ?
C59 C60 H60A 109.8 . . ?
O3 C60 H60B 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
O3 C61 C62 108.7(3) . . ?
O3 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
O3 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O4 C62 C61 110.1(3) . . ?
O4 C62 H62A 109.6 . . ?
C61 C62 H62A 109.6 . . ?
O4 C62 H62B 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
O4 C63 C64 108.9(2) . . ?
O4 C63 H63A 109.9 . . ?
C64 C63 H63A 109.9 . . ?
O4 C63 H63B 109.9 . . ?
C64 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
O5 C64 C63 108.5(2) . . ?
O5 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
O5 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
O5 C65 C66 109.4(3) . . ?
O5 C65 H65A 109.8 . . ?
C66 C65 H65A 109.8 . . ?
O5 C65 H65B 109.8 . . ?
C66 C65 H65B 109.8 . . ?
H65A C65 H65B 108.2 . . ?
O6 C66 C65 108.8(3) . . ?
O6 C66 H66A 109.9 . . ?
C65 C66 H66A 109.9 . . ?
O6 C66 H66B 109.9 . . ?
C65 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
O6 C67 C68 108.7(3) . . ?
O6 C67 H67A 109.9 . . ?
C68 C67 H67A 109.9 . . ?
O6 C67 H67B 109.9 . . ?
C68 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
O1 C68 C67 108.8(3) . . ?
O1 C68 H68A 109.9 . . ?
C67 C68 H68A 109.9 . . ?
O1 C68 H68B 109.9 . . ?
C67 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
O7 C69A C70A 105.3(13) . . ?
O7 C69A K1 49.7(5) . . ?
C70A C69A K1 146.0(10) . . ?
O7 C69A H69A 110.7 . . ?
C70A C69A H69A 110.7 . . ?
K1 C69A H69A 68.6 . . ?
O7 C69A H69B 110.7 . . ?
C70A C69A H69B 110.7 . . ?
K1 C69A H69B 100.9 . . ?
H69A C69A H69B 108.8 . . ?
C69A C70A C71A 101.7(19) . . ?
C69A C70A H70A 111.4 . . ?
C71A C70A H70A 111.4 . . ?
C69A C70A H70B 111.4 . . ?
C71A C70A H70B 111.4 . . ?
H70A C70A H70B 109.3 . . ?
C72A C71A C70A 98(3) . . ?
C72A C71A H71A 112.2 . . ?
C70A C71A H71A 112.2 . . ?
C72A C71A H71B 112.2 . . ?
C70A C71A H71B 112.2 . . ?
H71A C71A H71B 109.8 . . ?
O7 C72A C71A 108(3) . . ?
O7 C72A H72A 110.1 . . ?
C71A C72A H72A 110.1 . . ?
O7 C72A H72B 110.1 . . ?
C71A C72A H72B 110.1 . . ?
H72A C72A H72B 108.4 . . ?
O8 C73A C74A 103.6(19) . . ?
O8 C73A H73A 111.0 . . ?
C74A C73A H73A 111.0 . . ?
O8 C73A H73B 111.0 . . ?
C74A C73A H73B 111.0 . . ?
H73A C73A H73B 109.0 . . ?
C75A C74A C73A 103.3(14) . . ?
C75A C74A H74A 111.1 . . ?
C73A C74A H74A 111.1 . . ?
C75A C74A H74B 111.1 . . ?
C73A C74A H74B 111.1 . . ?
H74A C74A H74B 109.1 . . ?
C76A C75A C74A 104.4(14) . . ?
C76A C75A H75A 110.9 . . ?
C74A C75A H75A 110.9 . . ?
C76A C75A H75B 110.9 . . ?
C74A C75A H75B 110.9 . . ?
H75A C75A H75B 108.9 . . ?
O8 C76A C75A 108.6(18) . . ?
O8 C76A H76A 110.0 . . ?
C75A C76A H76A 110.0 . . ?
O8 C76A H76B 110.0 . . ?
C75A C76A H76B 110.0 . . ?
H76A C76A H76B 108.4 . . ?
O7 C69B C70B 99.7(9) . . ?
O7 C69B H69C 111.8 . . ?
C70B C69B H69C 111.8 . . ?
O7 C69B H69D 111.8 . . ?
C70B C69B H69D 111.8 . . ?
H69C C69B H69D 109.6 . . ?
C71B C70B C69B 102.3(17) . . ?
C71B C70B H70C 111.3 . . ?
C69B C70B H70C 111.3 . . ?
C71B C70B H70D 111.3 . . ?
C69B C70B H70D 111.3 . . ?
H70C C70B H70D 109.2 . . ?
C72B C71B C70B 105(2) . . ?
C72B C71B H71C 110.8 . . ?
C70B C71B H71C 110.8 . . ?
C72B C71B H71D 110.8 . . ?
C70B C71B H71D 110.8 . . ?
H71C C71B H71D 108.8 . . ?
O7 C72B C71B 104(2) . . ?
O7 C72B H72C 110.9 . . ?
C71B C72B H72C 110.9 . . ?
O7 C72B H72D 110.9 . . ?
C71B C72B H72D 110.9 . . ?
H72C C72B H72D 108.9 . . ?
O8 C73B C74B 106(2) . . ?
O8 C73B H73C 110.6 . . ?
C74B C73B H73C 110.6 . . ?
O8 C73B H73D 110.6 . . ?
C74B C73B H73D 110.6 . . ?
H73C C73B H73D 108.7 . . ?
C73B C74B C75B 98.9(15) . . ?
C73B C74B H74C 112.0 . . ?
C75B C74B H74C 112.0 . . ?
C73B C74B H74D 112.0 . . ?
C75B C74B H74D 112.0 . . ?
H74C C74B H74D 109.7 . . ?
C76B C75B C74B 104.4(19) . . ?
C76B C75B H75C 110.9 . . ?
C74B C75B H75C 110.9 . . ?
C76B C75B H75D 110.9 . . ?
C74B C75B H75D 110.9 . . ?
H75C C75B H75D 108.9 . . ?
O8 C76B C75B 104(2) . . ?
O8 C76B H76C 111.0 . . ?
C75B C76B H76C 111.0 . . ?
O8 C76B H76D 111.0 . . ?
C75B C76B H76D 111.0 . . ?
H76C C76B H76D 109.0 . . ?
O15 K2 O16 166.84(10) . . ?
O15 K2 O11 98.01(9) . . ?
O16 K2 O11 83.98(8) . . ?
O15 K2 O14 78.82(9) . . ?
O16 K2 O14 99.85(8) . . ?
O11 K2 O14 175.47(8) . . ?
O15 K2 O9 86.53(9) . . ?
O16 K2 O9 81.42(8) . . ?
O11 K2 O9 121.72(9) . . ?
O14 K2 O9 61.60(10) . . ?
O15 K2 O13 95.52(8) . . ?
O16 K2 O13 95.15(9) . . ?
O11 K2 O13 116.80(9) . . ?
O14 K2 O13 60.66(10) . . ?
O9 K2 O13 120.51(10) . . ?
O15 K2 O10 88.14(8) . . ?
O16 K2 O10 81.37(9) . . ?
O11 K2 O10 61.43(8) . . ?
O14 K2 O10 121.35(9) . . ?
O9 K2 O10 60.70(9) . . ?
O13 K2 O10 176.18(8) . . ?
O15 K2 O12 88.98(9) . . ?
O16 K2 O12 103.08(8) . . ?
O11 K2 O12 59.32(8) . . ?
O14 K2 O12 117.11(9) . . ?
O9 K2 O12 175.50(8) . . ?
O13 K2 O12 59.57(9) . . ?
O10 K2 O12 119.55(8) . . ?
O15 K2 C89B 22.6(3) . . ?
O16 K2 C89B 170.6(3) . . ?
O11 K2 C89B 93.8(3) . . ?
O14 K2 C89B 82.0(3) . . ?
O9 K2 C89B 107.4(3) . . ?
O13 K2 C89B 77.6(3) . . ?
O10 K2 C89B 105.7(3) . . ?
O12 K2 C89B 68.1(3) . . ?
O15 K2 C79 101.58(10) . . ?
O16 K2 C79 71.18(10) . . ?
O11 K2 C79 42.10(10) . . ?
O14 K2 C79 141.48(11) . . ?
O9 K2 C79 79.90(11) . . ?
O13 K2 C79 154.30(10) . . ?
O10 K2 C79 22.53(9) . . ?
O12 K2 C79 101.39(10) . . ?
C89B K2 C79 113.1(3) . . ?
O15 K2 C88 73.94(11) . . ?
O16 K2 C88 96.21(10) . . ?
O11 K2 C88 140.52(12) . . ?
O14 K2 C88 41.88(13) . . ?
O9 K2 C88 22.41(10) . . ?
O13 K2 C88 102.54(13) . . ?
O10 K2 C88 79.50(12) . . ?
O12 K2 C88 154.47(10) . . ?
C89B K2 C88 91.3(3) . . ?
C79 K2 C88 100.56(13) . . ?
C77 O9 C88 114.3(4) . . ?
C77 O9 K2 114.5(2) . . ?
C88 O9 K2 109.7(2) . . ?
C79 O10 C78 112.7(3) . . ?
C79 O10 K2 108.1(2) . . ?
C78 O10 K2 112.0(2) . . ?
C81 O11 C80 113.0(3) . . ?
C81 O11 K2 115.1(2) . . ?
C80 O11 K2 115.5(2) . . ?
C83 O12 C82 113.3(4) . . ?
C83 O12 K2 113.3(3) . . ?
C82 O12 K2 115.4(2) . . ?
C85 O13 C84 110.4(4) . . ?
C85 O13 K2 116.4(3) . . ?
C84 O13 K2 116.7(2) . . ?
C87 O14 C86 115.1(4) . . ?
C87 O14 K2 115.9(3) . . ?
C86 O14 K2 113.9(2) . . ?
C92B O15 C89B 107.4(12) . . ?
C89A O15 C92A 111(2) . . ?
C92B O15 K2 122.2(13) . . ?
C89B O15 K2 111.3(8) . . ?
C89A O15 K2 118.0(14) . . ?
C92A O15 K2 126(2) . . ?
C93A O16 C96A 109.1(18) . . ?
C96B O16 C93B 102(4) . . ?
C93A O16 K2 121.2(5) . . ?
C96A O16 K2 117(2) . . ?
C96B O16 K2 121(5) . . ?
C93B O16 K2 119.1(12) . . ?
O9 C77 C78 109.0(4) . . ?
O9 C77 H77A 109.9 . . ?
C78 C77 H77A 109.9 . . ?
O9 C77 H77B 109.9 . . ?
C78 C77 H77B 109.9 . . ?
H77A C77 H77B 108.3 . . ?
O10 C78 C77 108.2(3) . . ?
O10 C78 H78A 110.1 . . ?
C77 C78 H78A 110.1 . . ?
O10 C78 H78B 110.1 . . ?
C77 C78 H78B 110.1 . . ?
H78A C78 H78B 108.4 . . ?
O10 C79 C80 108.4(3) . . ?
O10 C79 K2 49.32(16) . . ?
C80 C79 K2 81.0(2) . . ?
O10 C79 H79A 110.0 . . ?
C80 C79 H79A 110.0 . . ?
K2 C79 H79A 159.3 . . ?
O10 C79 H79B 110.0 . . ?
C80 C79 H79B 110.0 . . ?
K2 C79 H79B 82.6 . . ?
H79A C79 H79B 108.4 . . ?
O11 C80 C79 108.9(3) . . ?
O11 C80 H80A 109.9 . . ?
C79 C80 H80A 109.9 . . ?
O11 C80 H80B 109.9 . . ?
C79 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
O11 C81 C82 108.7(3) . . ?
O11 C81 H81A 109.9 . . ?
C82 C81 H81A 109.9 . . ?
O11 C81 H81B 109.9 . . ?
C82 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
O12 C82 C81 109.0(3) . . ?
O12 C82 H82A 109.9 . . ?
C81 C82 H82A 109.9 . . ?
O12 C82 H82B 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
O12 C83 C84 109.1(4) . . ?
O12 C83 H83A 109.9 . . ?
C84 C83 H83A 109.9 . . ?
O12 C83 H83B 109.9 . . ?
C84 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
O13 C84 C83 108.9(4) . . ?
O13 C84 H84A 109.9 . . ?
C83 C84 H84A 109.9 . . ?
O13 C84 H84B 109.9 . . ?
C83 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
O13 C85 C86 109.1(4) . . ?
O13 C85 H85A 109.9 . . ?
C86 C85 H85A 109.9 . . ?
O13 C85 H85B 109.9 . . ?
C86 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
O14 C86 C85 110.2(3) . . ?
O14 C86 H86A 109.6 . . ?
C85 C86 H86A 109.6 . . ?
O14 C86 H86B 109.6 . . ?
C85 C86 H86B 109.6 . . ?
H86A C86 H86B 108.1 . . ?
O14 C87 C88 109.7(3) . . ?
O14 C87 H87A 109.7 . . ?
C88 C87 H87A 109.7 . . ?
O14 C87 H87B 109.7 . . ?
C88 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
O9 C88 C87 109.6(4) . . ?
O9 C88 K2 47.91(17) . . ?
C87 C88 K2 80.6(3) . . ?
O9 C88 H88A 109.7 . . ?
C87 C88 H88A 109.7 . . ?
K2 C88 H88A 157.5 . . ?
O9 C88 H88B 109.7 . . ?
C87 C88 H88B 109.7 . . ?
K2 C88 H88B 85.6 . . ?
H88A C88 H88B 108.2 . . ?
O15 C89A C90A 100.3(14) . . ?
O15 C89A H89A 111.7 . . ?
C90A C89A H89A 111.7 . . ?
O15 C89A H89B 111.7 . . ?
C90A C89A H89B 111.7 . . ?
H89A C89A H89B 109.5 . . ?
C89A C90A C91A 103.0(19) . . ?
C89A C90A H90A 111.2 . . ?
C91A C90A H90A 111.2 . . ?
C89A C90A H90B 111.2 . . ?
C91A C90A H90B 111.2 . . ?
H90A C90A H90B 109.1 . . ?
C90A C91A C92A 111(2) . . ?
C90A C91A H91A 109.5 . . ?
C92A C91A H91A 109.5 . . ?
C90A C91A H91B 109.5 . . ?
C92A C91A H91B 109.5 . . ?
H91A C91A H91B 108.1 . . ?
O15 C92A C91A 97(2) . . ?
O15 C92A H92A 112.3 . . ?
C91A C92A H92A 112.3 . . ?
O15 C92A H92B 112.3 . . ?
C91A C92A H92B 112.3 . . ?
H92A C92A H92B 109.9 . . ?
O16 C93A C94A 103.7(6) . . ?
O16 C93A H93A 111.0 . . ?
C94A C93A H93A 111.0 . . ?
O16 C93A H93B 111.0 . . ?
C94A C93A H93B 111.0 . . ?
H93A C93A H93B 109.0 . . ?
C95A C94A C93A 104.8(8) . . ?
C95A C94A H94A 110.8 . . ?
C93A C94A H94A 110.8 . . ?
C95A C94A H94B 110.8 . . ?
C93A C94A H94B 110.8 . . ?
H94A C94A H94B 108.9 . . ?
C96A C95A C94A 103.5(14) . . ?
C96A C95A H95A 111.1 . . ?
C94A C95A H95A 111.1 . . ?
C96A C95A H95B 111.1 . . ?
C94A C95A H95B 111.1 . . ?
H95A C95A H95B 109.0 . . ?
O16 C96A C95A 102.8(11) . . ?
O16 C96A H96A 111.2 . . ?
C95A C96A H96A 111.2 . . ?
O16 C96A H96B 111.2 . . ?
C95A C96A H96B 111.2 . . ?
H96A C96A H96B 109.1 . . ?
O15 C89B C90B 105.7(11) . . ?
O15 C89B K2 46.1(6) . . ?
C90B C89B K2 144.9(8) . . ?
O15 C89B H89C 110.6 . . ?
C90B C89B H89C 110.6 . . ?
K2 C89B H89C 72.4 . . ?
O15 C89B H89D 110.6 . . ?
C90B C89B H89D 110.6 . . ?
K2 C89B H89D 100.5 . . ?
H89C C89B H89D 108.7 . . ?
C89B C90B C91B 106.9(9) . . ?
C89B C90B H90C 110.3 . . ?
C91B C90B H90C 110.3 . . ?
C89B C90B H90D 110.3 . . ?
C91B C90B H90D 110.3 . . ?
H90C C90B H90D 108.6 . . ?
C90B C91B C92B 101.7(14) . . ?
C90B C91B H91C 111.4 . . ?
C92B C91B H91C 111.4 . . ?
C90B C91B H91D 111.4 . . ?
C92B C91B H91D 111.4 . . ?
H91C C91B H91D 109.3 . . ?
O15 C92B C91B 111.1(16) . . ?
O15 C92B H92C 109.4 . . ?
C91B C92B H92C 109.4 . . ?
O15 C92B H92D 109.4 . . ?
C91B C92B H92D 109.4 . . ?
H92C C92B H92D 108.0 . . ?
O16 C93B C94B 110.2(16) . . ?
O16 C93B H93C 109.6 . . ?
C94B C93B H93C 109.6 . . ?
O16 C93B H93D 109.6 . . ?
C94B C93B H93D 109.6 . . ?
H93C C93B H93D 108.1 . . ?
C95B C94B C93B 103(2) . . ?
C95B C94B H94C 111.1 . . ?
C93B C94B H94C 111.1 . . ?
C95B C94B H94D 111.1 . . ?
C93B C94B H94D 111.1 . . ?
H94C C94B H94D 109.0 . . ?
C94B C95B C96B 103(4) . . ?
C94B C95B H95C 111.1 . . ?
C96B C95B H95C 111.1 . . ?
C94B C95B H95D 111.1 . . ?
C96B C95B H95D 111.1 . . ?
H95C C95B H95D 109.1 . . ?
O16 C96B C95B 108(3) . . ?
O16 C96B H96C 110.0 . . ?
C95B C96B H96C 110.0 . . ?
O16 C96B H96D 110.0 . . ?
C95B C96B H96D 110.0 . . ?
H96C C96B H96D 108.4 . . ?
C100 O17 C97 110.4(4) . . ?
O17 C97 C98 101.9(5) . . ?
O17 C97 H97A 111.4 . . ?
C98 C97 H97A 111.4 . . ?
O17 C97 H97B 111.4 . . ?
C98 C97 H97B 111.4 . . ?
H97A C97 H97B 109.3 . . ?
C99 C98 C97 107.2(5) . . ?
C99 C98 H98A 110.3 . . ?
C97 C98 H98A 110.3 . . ?
C99 C98 H98B 110.3 . . ?
C97 C98 H98B 110.3 . . ?
H98A C98 H98B 108.5 . . ?
C100 C99 C98 105.1(6) . . ?
C100 C99 H99A 110.7 . . ?
C98 C99 H99A 110.7 . . ?
C100 C99 H99B 110.7 . . ?
C98 C99 H99B 110.7 . . ?
H99A C99 H99B 108.8 . . ?
O17 C100 C99 108.0(5) . . ?
O17 C100 H10A 110.1 . . ?
C99 C100 H10A 110.1 . . ?
O17 C100 H10B 110.1 . . ?
C99 C100 H10B 110.1 . . ?
H10A C100 H10B 108.4 . . ?
C101 O18 C104 108.5(4) . . ?
O18 C101 C102 112.4(4) . . ?
O18 C101 H10C 109.1 . . ?
C102 C101 H10C 109.1 . . ?
O18 C101 H10D 109.1 . . ?
C102 C101 H10D 109.1 . . ?
H10C C101 H10D 107.8 . . ?
C101 C102 C103 100.9(4) . . ?
C101 C102 H10E 111.6 . . ?
C103 C102 H10E 111.6 . . ?
C101 C102 H10F 111.6 . . ?
C103 C102 H10F 111.6 . . ?
H10E C102 H10F 109.4 . . ?
C104 C103 C102 100.3(4) . . ?
C104 C103 H10G 111.7 . . ?
C102 C103 H10G 111.7 . . ?
C104 C103 H10H 111.7 . . ?
C102 C103 H10H 111.7 . . ?
H10G C103 H10H 109.5 . . ?
O18 C104 C103 110.6(5) . . ?
O18 C104 H10I 109.5 . . ?
C103 C104 H10I 109.5 . . ?
O18 C104 H10J 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10I C104 H10J 108.1 . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.072


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

data_3_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2012148'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;Peking University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        (NNTBS)Yb(k3-18C6)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H62 Fe N2 O6 Si2 Yb'
_chemical_formula_weight         879.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.3145(2)
_cell_length_b                   13.0374(2)
_cell_length_c                   14.2432(2)
_cell_angle_alpha                87.2910(10)
_cell_angle_beta                 81.6280(10)
_cell_angle_gamma                71.282(2)
_cell_volume                     1968.71(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    17915
_cell_measurement_theta_min      2.3840
_cell_measurement_theta_max      29.3330

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.832
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26121
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9033
_reflns_number_gt                8332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+0.6064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9033
_refine_ls_number_parameters     450
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.33849(2) 0.69377(2) 0.24372(2) 0.02157(4) Uani 1 1 d . . . . .
Fe1 Fe 0.33543(3) 0.44889(2) 0.24385(2) 0.01941(6) Uani 1 1 d . . . . .
Si1 Si 0.11330(6) 0.71219(5) 0.44623(4) 0.02743(13) Uani 1 1 d . . . . .
Si2 Si 0.07176(5) 0.74398(5) 0.09393(4) 0.02381(12) Uani 1 1 d . . . . .
O1 O 0.33222(15) 0.87956(13) 0.18049(11) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.53055(14) 0.69294(12) 0.13060(11) 0.0275(3) Uani 1 1 d . . . . .
O3 O 0.53427(15) 0.68313(14) 0.32002(11) 0.0316(4) Uani 1 1 d D . . . .
O6 O 0.45817(18) 1.04923(14) 0.16479(13) 0.0414(4) Uani 1 1 d D . . . .
N1 N 0.26013(17) 0.64226(15) 0.39431(13) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.20199(17) 0.67406(14) 0.14260(13) 0.0250(4) Uani 1 1 d . . . . .
C1 C 0.3085(2) 0.53235(17) 0.37705(14) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.4391(2) 0.47512(18) 0.34333(15) 0.0252(4) Uani 1 1 d . . . . .
H2 H 0.5025 0.5069 0.3304 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4565(2) 0.36303(18) 0.33279(16) 0.0286(5) Uani 1 1 d . . . . .
H3 H 0.5323 0.3094 0.3136 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3374(2) 0.34824(18) 0.35680(16) 0.0290(5) Uani 1 1 d . . . . .
H4 H 0.3211 0.2827 0.3570 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2469(2) 0.45115(18) 0.38062(15) 0.0276(5) Uani 1 1 d . . . . .
H5 H 0.1606 0.4640 0.3962 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2530(2) 0.56173(17) 0.13752(14) 0.0227(4) Uani 1 1 d . . . . .
C7 C 0.3842(2) 0.50385(17) 0.10931(14) 0.0247(4) Uani 1 1 d . . . . .
H7 H 0.4472 0.5356 0.0932 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4028(2) 0.39050(18) 0.10984(16) 0.0295(5) Uani 1 1 d . . . . .
H8 H 0.4788 0.3361 0.0929 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2851(2) 0.37556(19) 0.14071(16) 0.0313(5) Uani 1 1 d . . . . .
H9 H 0.2697 0.3095 0.1466 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1939(2) 0.47936(18) 0.16130(16) 0.0269(5) Uani 1 1 d . . . . .
H10 H 0.1098 0.4918 0.1861 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0847(3) 0.8551(2) 0.4025(2) 0.0491(7) Uani 1 1 d . . . . .
H11A H 0.1534 0.8793 0.4131 0.074 Uiso 1 1 calc R U . . .
H11B H 0.0076 0.9013 0.4361 0.074 Uiso 1 1 calc R U . . .
H11C H 0.0786 0.8578 0.3358 0.074 Uiso 1 1 calc R U . . .
C12 C -0.0175(2) 0.6654(2) 0.4156(2) 0.0449(7) Uani 1 1 d . . . . .
H12A H -0.0955 0.7240 0.4248 0.067 Uiso 1 1 calc R U . . .
H12B H -0.0244 0.6059 0.4559 0.067 Uiso 1 1 calc R U . . .
H12C H 0.0006 0.6426 0.3505 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0999(2) 0.7140(2) 0.58091(17) 0.0359(6) Uani 1 1 d . . . . .
C14 C 0.1469(4) 0.5987(3) 0.6172(2) 0.0647(10) Uani 1 1 d . . . . .
H14A H 0.0982 0.5575 0.5974 0.097 Uiso 1 1 calc R U . . .
H14B H 0.1383 0.5992 0.6852 0.097 Uiso 1 1 calc R U . . .
H14C H 0.2339 0.5664 0.5919 0.097 Uiso 1 1 calc R U . . .
C15 C -0.0376(3) 0.7692(3) 0.6247(2) 0.0678(10) Uani 1 1 d . . . . .
H15A H -0.0658 0.8424 0.6021 0.102 Uiso 1 1 calc R U . . .
H15B H -0.0431 0.7693 0.6925 0.102 Uiso 1 1 calc R U . . .
H15C H -0.0899 0.7303 0.6067 0.102 Uiso 1 1 calc R U . . .
C16 C 0.1807(3) 0.7783(3) 0.6109(2) 0.0610(9) Uani 1 1 d . . . . .
H16A H 0.2662 0.7476 0.5815 0.092 Uiso 1 1 calc R U . . .
H16B H 0.1778 0.7752 0.6786 0.092 Uiso 1 1 calc R U . . .
H16C H 0.1484 0.8524 0.5913 0.092 Uiso 1 1 calc R U . . .
C17 C 0.0432(3) 0.8917(2) 0.1113(2) 0.0457(7) Uani 1 1 d . . . . .
H17A H 0.0383 0.9060 0.1775 0.069 Uiso 1 1 calc R U . . .
H17B H -0.0345 0.9328 0.0892 0.069 Uiso 1 1 calc R U . . .
H17C H 0.1113 0.9122 0.0761 0.069 Uiso 1 1 calc R U . . .
C18 C -0.0778(2) 0.7178(2) 0.1470(2) 0.0447(7) Uani 1 1 d . . . . .
H18A H -0.0707 0.6439 0.1355 0.067 Uiso 1 1 calc R U . . .
H18B H -0.1471 0.7654 0.1185 0.067 Uiso 1 1 calc R U . . .
H18C H -0.0920 0.7307 0.2141 0.067 Uiso 1 1 calc R U . . .
C19 C 0.0895(2) 0.7182(2) -0.03933(17) 0.0348(5) Uani 1 1 d . . . . .
C20 C 0.2135(4) 0.7316(5) -0.0865(2) 0.0954(16) Uani 1 1 d . . . . .
H20A H 0.2092 0.8061 -0.0830 0.143 Uiso 1 1 calc R U . . .
H20B H 0.2283 0.7100 -0.1517 0.143 Uiso 1 1 calc R U . . .
H20C H 0.2811 0.6872 -0.0543 0.143 Uiso 1 1 calc R U . . .
C21 C 0.0906(3) 0.6035(2) -0.0576(2) 0.0570(9) Uani 1 1 d . . . . .
H21A H 0.1570 0.5523 -0.0287 0.085 Uiso 1 1 calc R U . . .
H21B H 0.1043 0.5906 -0.1247 0.085 Uiso 1 1 calc R U . . .
H21C H 0.0112 0.5953 -0.0309 0.085 Uiso 1 1 calc R U . . .
C22 C -0.0196(3) 0.7965(3) -0.0842(2) 0.0597(9) Uani 1 1 d . . . . .
H22A H -0.0973 0.7862 -0.0558 0.090 Uiso 1 1 calc R U . . .
H22B H -0.0072 0.7828 -0.1511 0.090 Uiso 1 1 calc R U . . .
H22C H -0.0229 0.8696 -0.0738 0.090 Uiso 1 1 calc R U . . .
C23 C 0.3998(2) 0.8624(2) 0.08547(17) 0.0350(5) Uani 1 1 d . . . . .
H23A H 0.3970 0.9314 0.0557 0.042 Uiso 1 1 calc R U . . .
H23B H 0.3610 0.8256 0.0477 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5334(2) 0.79524(19) 0.09028(17) 0.0324(5) Uani 1 1 d . . . . .
H24A H 0.5815 0.7851 0.0273 0.039 Uiso 1 1 calc R U . . .
H24B H 0.5721 0.8304 0.1297 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6439(2) 0.6311(2) 0.16715(19) 0.0342(5) Uani 1 1 d . . . . .
H25A H 0.7163 0.6334 0.1223 0.041 Uiso 1 1 calc R U . . .
H25B H 0.6463 0.5562 0.1745 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6511(2) 0.6747(2) 0.26125(18) 0.0350(5) Uani 1 1 d . . . . .
H26A H 0.7211 0.6260 0.2898 0.042 Uiso 1 1 calc R U . . .
H26B H 0.6631 0.7451 0.2532 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3703(3) 1.0365(2) 0.24236(19) 0.0405(6) Uani 1 1 d . . . . .
H33A H 0.3255 1.1062 0.2722 0.049 Uiso 1 1 calc R U . . .
H33B H 0.4146 0.9886 0.2891 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2784(2) 0.99021(19) 0.2093(2) 0.0366(6) Uani 1 1 d . . . . .
H34A H 0.2095 0.9961 0.2602 0.044 Uiso 1 1 calc R U . . .
H34B H 0.2436 1.0330 0.1563 0.044 Uiso 1 1 calc R U . . .
O4A O 0.6527(3) 0.8082(2) 0.4278(2) 0.0479(7) Uani 0.707(2) 1 d D . P A 1
O5A O 0.6113(3) 1.0147(3) 0.3277(2) 0.0475(7) Uani 0.707(2) 1 d D . P A 1
C27A C 0.5295(10) 0.6929(7) 0.4212(5) 0.0303(13) Uani 0.707(2) 1 d D . P A 1
H27A H 0.6009 0.6367 0.4415 0.036 Uiso 0.707(2) 1 calc R U P A 1
H27B H 0.4536 0.6799 0.4526 0.036 Uiso 0.707(2) 1 calc R U P A 1
C28A C 0.5310(4) 0.7995(3) 0.4533(3) 0.0328(8) Uani 0.707(2) 1 d D . P A 1
H28A H 0.4701 0.8576 0.4240 0.039 Uiso 0.707(2) 1 calc R U P A 1
H28B H 0.5079 0.8057 0.5216 0.039 Uiso 0.707(2) 1 calc R U P A 1
C29A C 0.6705(4) 0.9019(3) 0.4597(3) 0.0450(9) Uani 0.707(2) 1 d D . P A 1
H29A H 0.7324 0.8819 0.5034 0.054 Uiso 0.707(2) 1 calc R U P A 1
H29B H 0.5919 0.9480 0.4933 0.054 Uiso 0.707(2) 1 calc R U P A 1
C30A C 0.7139(4) 0.9614(4) 0.3782(4) 0.0469(10) Uani 0.707(2) 1 d D . P A 1
H30A H 0.7473 1.0142 0.4005 0.056 Uiso 0.707(2) 1 calc R U P A 1
H30B H 0.7807 0.9113 0.3364 0.056 Uiso 0.707(2) 1 calc R U P A 1
C31A C 0.6497(4) 1.0426(4) 0.2350(3) 0.0424(9) Uani 0.707(2) 1 d D . P A 1
H31A H 0.6956 0.9776 0.1984 0.051 Uiso 0.707(2) 1 calc R U P A 1
H31B H 0.7052 1.0858 0.2358 0.051 Uiso 0.707(2) 1 calc R U P A 1
C32A C 0.5378(9) 1.1047(8) 0.1913(12) 0.037(2) Uani 0.707(2) 1 d D . P A 1
H32A H 0.4866 1.1618 0.2351 0.045 Uiso 0.707(2) 1 calc R U P A 1
H32B H 0.5664 1.1396 0.1349 0.045 Uiso 0.707(2) 1 calc R U P A 1
O4B O 0.5215(6) 0.8784(5) 0.4006(5) 0.0479(7) Uani 0.293(2) 1 d D . P A 2
O5B O 0.6693(5) 0.9375(5) 0.2545(4) 0.0475(7) Uani 0.293(2) 1 d D . P A 2
C27B C 0.552(3) 0.6819(18) 0.4194(14) 0.0303(13) Uani 0.293(2) 1 d D . P A 2
H27C H 0.6401 0.6645 0.4260 0.036 Uiso 0.293(2) 1 calc R U P A 2
H27D H 0.5180 0.6300 0.4553 0.036 Uiso 0.293(2) 1 calc R U P A 2
C28B C 0.4781(9) 0.7970(9) 0.4518(8) 0.0328(8) Uani 0.293(2) 1 d D . P A 2
H28C H 0.3902 0.8111 0.4451 0.039 Uiso 0.293(2) 1 calc R U P A 2
H28D H 0.4831 0.8030 0.5187 0.039 Uiso 0.293(2) 1 calc R U P A 2
C29B C 0.6395(9) 0.8802(8) 0.4137(7) 0.0450(9) Uani 0.293(2) 1 d D . P A 2
H29C H 0.7027 0.8110 0.3965 0.054 Uiso 0.293(2) 1 calc R U P A 2
H29D H 0.6408 0.8953 0.4795 0.054 Uiso 0.293(2) 1 calc R U P A 2
C30B C 0.6648(12) 0.9697(9) 0.3496(8) 0.0469(10) Uani 0.293(2) 1 d D . P A 2
H30C H 0.5981 1.0377 0.3640 0.056 Uiso 0.293(2) 1 calc R U P A 2
H30D H 0.7442 0.9788 0.3586 0.056 Uiso 0.293(2) 1 calc R U P A 2
C31B C 0.6670(11) 1.0218(8) 0.1874(8) 0.0424(9) Uani 0.293(2) 1 d D . P A 2
H31C H 0.7021 0.9882 0.1258 0.051 Uiso 0.293(2) 1 calc R U P A 2
H31D H 0.7240 1.0582 0.2033 0.051 Uiso 0.293(2) 1 calc R U P A 2
C32B C 0.544(2) 1.1076(19) 0.176(3) 0.037(2) Uani 0.293(2) 1 d D . P A 2
H32C H 0.5139 1.1540 0.2313 0.045 Uiso 0.293(2) 1 calc R U P A 2
H32D H 0.5538 1.1519 0.1204 0.045 Uiso 0.293(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N2 2.3374(18) . ?
Yb1 N1 2.3515(18) . ?
Yb1 O2 2.5071(14) . ?
Yb1 O1 2.5270(16) . ?
Yb1 O3 2.5683(15) . ?
Yb1 C6 2.816(2) . ?
Yb1 C1 2.836(2) . ?
Yb1 C7 3.066(2) . ?
Yb1 C2 3.072(2) . ?
Yb1 Fe1 3.2037(3) . ?
Yb1 Si1 3.5217(6) . ?
Fe1 C4 2.025(2) . ?
Fe1 C3 2.030(2) . ?
Fe1 C9 2.030(2) . ?
Fe1 C8 2.036(2) . ?
Fe1 C10 2.050(2) . ?
Fe1 C5 2.054(2) . ?
Fe1 C2 2.071(2) . ?
Fe1 C7 2.075(2) . ?
Fe1 C6 2.156(2) . ?
Fe1 C1 2.166(2) . ?
Si1 N1 1.6947(19) . ?
Si1 C11 1.878(3) . ?
Si1 C12 1.883(3) . ?
Si1 C13 1.903(2) . ?
Si2 N2 1.6906(19) . ?
Si2 C17 1.870(3) . ?
Si2 C18 1.878(3) . ?
Si2 C19 1.914(2) . ?
O1 C34 1.428(3) . ?
O1 C23 1.444(3) . ?
O2 C24 1.435(3) . ?
O2 C25 1.434(3) . ?
O3 C26 1.433(3) . ?
O3 C27A 1.444(7) . ?
O3 C27B 1.456(18) . ?
O6 C33 1.416(3) . ?
O6 C32A 1.421(8) . ?
O6 C32B 1.443(19) . ?
N1 C1 1.380(3) . ?
N2 C6 1.392(3) . ?
C1 C5 1.438(3) . ?
C1 C2 1.446(3) . ?
C2 C3 1.423(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.423(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.441(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.424(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.427(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.517(4) . ?
C13 C15 1.539(4) . ?
C13 C16 1.537(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.524(4) . ?
C19 C22 1.527(4) . ?
C19 C21 1.526(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.494(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.503(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C33 C34 1.497(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O4A C28A 1.412(4) . ?
O4A C29A 1.406(4) . ?
O5A C31A 1.397(5) . ?
O5A C30A 1.423(5) . ?
C27A C28A 1.489(9) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30A 1.479(6) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A C32A 1.474(9) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
O4B C29B 1.382(11) . ?
O4B C28B 1.434(11) . ?
O5B C30B 1.427(12) . ?
O5B C31B 1.419(11) . ?
C27B C28B 1.520(18) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B C30B 1.521(12) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B C32B 1.504(19) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Yb1 N1 104.95(6) . . ?
N2 Yb1 O2 102.61(6) . . ?
N1 Yb1 O2 146.29(6) . . ?
N2 Yb1 O1 93.37(6) . . ?
N1 Yb1 O1 129.76(6) . . ?
O2 Yb1 O1 66.68(5) . . ?
N2 Yb1 O3 164.23(6) . . ?
N1 Yb1 O3 85.01(6) . . ?
O2 Yb1 O3 64.28(5) . . ?
O1 Yb1 O3 89.28(5) . . ?
N2 Yb1 C6 29.53(6) . . ?
N1 Yb1 C6 96.64(6) . . ?
O2 Yb1 C6 97.85(5) . . ?
O1 Yb1 C6 118.63(6) . . ?
O3 Yb1 C6 138.88(6) . . ?
N2 Yb1 C1 97.24(6) . . ?
N1 Yb1 C1 28.98(6) . . ?
O2 Yb1 C1 128.24(6) . . ?
O1 Yb1 C1 158.50(6) . . ?
O3 Yb1 C1 85.58(6) . . ?
C6 Yb1 C1 77.55(6) . . ?
N2 Yb1 C7 53.20(6) . . ?
N1 Yb1 C7 106.86(6) . . ?
O2 Yb1 C7 75.15(5) . . ?
O1 Yb1 C7 121.20(5) . . ?
O3 Yb1 C7 112.58(6) . . ?
C6 Yb1 C7 27.91(6) . . ?
C1 Yb1 C7 79.90(6) . . ?
N2 Yb1 C2 107.27(6) . . ?
N1 Yb1 C2 52.97(6) . . ?
O2 Yb1 C2 100.28(6) . . ?
O1 Yb1 C2 157.90(6) . . ?
O3 Yb1 C2 68.71(6) . . ?
C6 Yb1 C2 79.66(6) . . ?
C1 Yb1 C2 27.97(6) . . ?
C7 Yb1 C2 68.62(6) . . ?
N2 Yb1 Fe1 69.03(4) . . ?
N1 Yb1 Fe1 68.51(4) . . ?
O2 Yb1 Fe1 104.56(3) . . ?
O1 Yb1 Fe1 158.76(4) . . ?
O3 Yb1 Fe1 104.56(4) . . ?
C6 Yb1 Fe1 41.35(4) . . ?
C1 Yb1 Fe1 41.47(4) . . ?
C7 Yb1 Fe1 38.58(4) . . ?
C2 Yb1 Fe1 38.46(4) . . ?
N2 Yb1 Si1 92.48(5) . . ?
N1 Yb1 Si1 24.59(5) . . ?
O2 Yb1 Si1 164.79(4) . . ?
O1 Yb1 Si1 111.05(4) . . ?
O3 Yb1 Si1 101.08(4) . . ?
C6 Yb1 Si1 96.23(4) . . ?
C1 Yb1 Si1 50.01(4) . . ?
C7 Yb1 Si1 116.41(4) . . ?
C2 Yb1 Si1 76.62(4) . . ?
Fe1 Yb1 Si1 82.441(12) . . ?
C4 Fe1 C3 40.76(9) . . ?
C4 Fe1 C9 104.20(9) . . ?
C3 Fe1 C9 121.67(9) . . ?
C4 Fe1 C8 121.39(9) . . ?
C3 Fe1 C8 108.54(10) . . ?
C9 Fe1 C8 40.63(10) . . ?
C4 Fe1 C10 119.55(9) . . ?
C3 Fe1 C10 156.70(9) . . ?
C9 Fe1 C10 40.94(9) . . ?
C8 Fe1 C10 68.50(10) . . ?
C4 Fe1 C5 40.82(9) . . ?
C3 Fe1 C5 68.36(9) . . ?
C9 Fe1 C5 119.53(10) . . ?
C8 Fe1 C5 156.38(9) . . ?
C10 Fe1 C5 104.65(9) . . ?
C4 Fe1 C2 67.82(9) . . ?
C3 Fe1 C2 40.59(9) . . ?
C9 Fe1 C2 160.16(9) . . ?
C8 Fe1 C2 126.76(9) . . ?
C10 Fe1 C2 158.87(9) . . ?
C5 Fe1 C2 67.10(9) . . ?
C4 Fe1 C7 159.67(9) . . ?
C3 Fe1 C7 126.28(9) . . ?
C9 Fe1 C7 67.78(9) . . ?
C8 Fe1 C7 40.52(9) . . ?
C10 Fe1 C7 67.44(9) . . ?
C5 Fe1 C7 159.45(9) . . ?
C2 Fe1 C7 113.13(9) . . ?
C4 Fe1 C6 156.43(9) . . ?
C3 Fe1 C6 162.20(9) . . ?
C9 Fe1 C6 67.74(9) . . ?
C8 Fe1 C6 67.78(9) . . ?
C10 Fe1 C6 39.97(8) . . ?
C5 Fe1 C6 122.28(9) . . ?
C2 Fe1 C6 126.61(8) . . ?
C7 Fe1 C6 39.72(8) . . ?
C4 Fe1 C1 67.85(9) . . ?
C3 Fe1 C1 68.05(9) . . ?
C9 Fe1 C1 155.88(9) . . ?
C8 Fe1 C1 162.80(9) . . ?
C10 Fe1 C1 121.57(9) . . ?
C5 Fe1 C1 39.74(8) . . ?
C2 Fe1 C1 39.83(8) . . ?
C7 Fe1 C1 126.89(8) . . ?
C6 Fe1 C1 109.97(8) . . ?
C4 Fe1 Yb1 127.29(7) . . ?
C3 Fe1 Yb1 107.36(6) . . ?
C9 Fe1 Yb1 126.75(7) . . ?
C8 Fe1 Yb1 107.17(7) . . ?
C10 Fe1 Yb1 95.28(6) . . ?
C5 Fe1 Yb1 95.81(6) . . ?
C2 Fe1 Yb1 67.34(6) . . ?
C7 Fe1 Yb1 67.12(6) . . ?
C6 Fe1 Yb1 59.63(5) . . ?
C1 Fe1 Yb1 60.13(6) . . ?
N1 Si1 C11 105.32(11) . . ?
N1 Si1 C12 115.60(11) . . ?
C11 Si1 C12 107.65(14) . . ?
N1 Si1 C13 112.58(11) . . ?
C11 Si1 C13 108.01(13) . . ?
C12 Si1 C13 107.35(12) . . ?
N1 Si1 Yb1 35.28(7) . . ?
C11 Si1 Yb1 74.81(9) . . ?
C12 Si1 Yb1 109.40(9) . . ?
C13 Si1 Yb1 140.14(8) . . ?
N2 Si2 C17 108.09(11) . . ?
N2 Si2 C18 115.71(11) . . ?
C17 Si2 C18 105.98(14) . . ?
N2 Si2 C19 112.68(10) . . ?
C17 Si2 C19 107.93(13) . . ?
C18 Si2 C19 106.00(12) . . ?
C34 O1 C23 115.18(18) . . ?
C34 O1 Yb1 138.99(14) . . ?
C23 O1 Yb1 105.73(13) . . ?
C24 O2 C25 114.14(17) . . ?
C24 O2 Yb1 116.78(12) . . ?
C25 O2 Yb1 111.45(13) . . ?
C26 O3 C27A 117.8(5) . . ?
C26 O3 C27B 109.4(13) . . ?
C26 O3 Yb1 119.92(13) . . ?
C27A O3 Yb1 122.2(5) . . ?
C27B O3 Yb1 130.6(13) . . ?
C33 O6 C32A 112.0(7) . . ?
C33 O6 C32B 120.6(19) . . ?
C1 N1 Si1 127.26(15) . . ?
C1 N1 Yb1 95.38(12) . . ?
Si1 N1 Yb1 120.13(10) . . ?
C6 N2 Si2 122.71(15) . . ?
C6 N2 Yb1 94.64(12) . . ?
Si2 N2 Yb1 142.16(10) . . ?
N1 C1 C5 130.7(2) . . ?
N1 C1 C2 124.69(19) . . ?
C5 C1 C2 104.44(18) . . ?
N1 C1 Fe1 128.00(15) . . ?
C5 C1 Fe1 65.93(11) . . ?
C2 C1 Fe1 66.55(11) . . ?
N1 C1 Yb1 55.64(10) . . ?
C5 C1 Yb1 134.36(15) . . ?
C2 C1 Yb1 85.15(12) . . ?
Fe1 C1 Yb1 78.40(6) . . ?
C3 C2 C1 110.03(19) . . ?
C3 C2 Fe1 68.15(12) . . ?
C1 C2 Fe1 73.61(12) . . ?
C3 C2 Yb1 141.06(15) . . ?
C1 C2 Yb1 66.89(12) . . ?
Fe1 C2 Yb1 74.20(6) . . ?
C3 C2 H2 125.0 . . ?
C1 C2 H2 125.0 . . ?
Fe1 C2 H2 124.8 . . ?
Yb1 C2 H2 70.4 . . ?
C4 C3 C2 107.5(2) . . ?
C4 C3 Fe1 69.45(13) . . ?
C2 C3 Fe1 71.26(13) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Fe1 C3 H3 124.6 . . ?
C3 C4 C5 108.03(19) . . ?
C3 C4 Fe1 69.79(13) . . ?
C5 C4 Fe1 70.65(12) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 125.2 . . ?
C4 C5 C1 109.9(2) . . ?
C4 C5 Fe1 68.52(12) . . ?
C1 C5 Fe1 74.33(12) . . ?
C4 C5 H5 125.1 . . ?
C1 C5 H5 125.1 . . ?
Fe1 C5 H5 123.6 . . ?
N2 C6 C10 130.15(19) . . ?
N2 C6 C7 124.48(19) . . ?
C10 C6 C7 105.32(18) . . ?
N2 C6 Fe1 129.03(15) . . ?
C10 C6 Fe1 66.05(12) . . ?
C7 C6 Fe1 67.12(12) . . ?
N2 C6 Yb1 55.83(10) . . ?
C10 C6 Yb1 134.33(15) . . ?
C7 C6 Yb1 85.76(12) . . ?
Fe1 C6 Yb1 79.02(6) . . ?
C8 C7 C6 109.58(19) . . ?
C8 C7 Fe1 68.26(12) . . ?
C6 C7 Fe1 73.17(12) . . ?
C8 C7 Yb1 141.47(15) . . ?
C6 C7 Yb1 66.33(11) . . ?
Fe1 C7 Yb1 74.30(6) . . ?
C8 C7 H7 125.2 . . ?
C6 C7 H7 125.2 . . ?
Fe1 C7 H7 124.9 . . ?
Yb1 C7 H7 70.7 . . ?
C9 C8 C7 107.7(2) . . ?
C9 C8 Fe1 69.46(13) . . ?
C7 C8 Fe1 71.22(12) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 124.8 . . ?
C8 C9 C10 108.2(2) . . ?
C8 C9 Fe1 69.90(13) . . ?
C10 C9 Fe1 70.27(13) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 125.5 . . ?
C9 C10 C6 109.0(2) . . ?
C9 C10 Fe1 68.79(13) . . ?
C6 C10 Fe1 73.98(12) . . ?
C9 C10 H10 125.5 . . ?
C6 C10 H10 125.5 . . ?
Fe1 C10 H10 123.3 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 110.3(3) . . ?
C14 C13 C16 109.0(3) . . ?
C15 C13 C16 108.1(2) . . ?
C14 C13 Si1 109.30(18) . . ?
C15 C13 Si1 110.4(2) . . ?
C16 C13 Si1 109.76(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C22 109.7(3) . . ?
C20 C19 C21 108.8(3) . . ?
C22 C19 C21 107.5(2) . . ?
C20 C19 Si2 108.90(19) . . ?
C22 C19 Si2 111.31(19) . . ?
C21 C19 Si2 110.61(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 108.97(19) . . ?
O1 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O1 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O2 C24 C23 106.73(18) . . ?
O2 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
O2 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
O2 C25 C26 111.14(18) . . ?
O2 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O2 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O3 C26 C25 106.72(18) . . ?
O3 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O3 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O6 C33 C34 110.3(2) . . ?
O6 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O6 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O1 C34 C33 113.6(2) . . ?
O1 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
O1 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C28A O4A C29A 115.7(3) . . ?
C31A O5A C30A 113.1(3) . . ?
O3 C27A C28A 115.0(7) . . ?
O3 C27A H27A 108.5 . . ?
C28A C27A H27A 108.5 . . ?
O3 C27A H27B 108.5 . . ?
C28A C27A H27B 108.5 . . ?
H27A C27A H27B 107.5 . . ?
O4A C28A C27A 109.4(5) . . ?
O4A C28A H28A 109.8 . . ?
C27A C28A H28A 109.8 . . ?
O4A C28A H28B 109.8 . . ?
C27A C28A H28B 109.8 . . ?
H28A C28A H28B 108.2 . . ?
O4A C29A C30A 109.9(3) . . ?
O4A C29A H29A 109.7 . . ?
C30A C29A H29A 109.7 . . ?
O4A C29A H29B 109.7 . . ?
C30A C29A H29B 109.7 . . ?
H29A C29A H29B 108.2 . . ?
O5A C30A C29A 109.5(3) . . ?
O5A C30A H30A 109.8 . . ?
C29A C30A H30A 109.8 . . ?
O5A C30A H30B 109.8 . . ?
C29A C30A H30B 109.8 . . ?
H30A C30A H30B 108.2 . . ?
O5A C31A C32A 109.1(7) . . ?
O5A C31A H31A 109.9 . . ?
C32A C31A H31A 109.8 . . ?
O5A C31A H31B 109.9 . . ?
C32A C31A H31B 109.9 . . ?
H31A C31A H31B 108.3 . . ?
O6 C32A C31A 118.7(7) . . ?
O6 C32A H32A 107.6 . . ?
C31A C32A H32A 107.6 . . ?
O6 C32A H32B 107.6 . . ?
C31A C32A H32B 107.6 . . ?
H32A C32A H32B 107.1 . . ?
C29B O4B C28B 116.4(8) . . ?
C30B O5B C31B 113.3(8) . . ?
O3 C27B C28B 103.3(13) . . ?
O3 C27B H27C 111.1 . . ?
C28B C27B H27C 111.1 . . ?
O3 C27B H27D 111.1 . . ?
C28B C27B H27D 111.1 . . ?
H27C C27B H27D 109.1 . . ?
O4B C28B C27B 114.1(14) . . ?
O4B C28B H28C 108.7 . . ?
C27B C28B H28C 108.7 . . ?
O4B C28B H28D 108.7 . . ?
C27B C28B H28D 108.7 . . ?
H28C C28B H28D 107.6 . . ?
O4B C29B C30B 106.0(9) . . ?
O4B C29B H29C 110.5 . . ?
C30B C29B H29C 110.5 . . ?
O4B C29B H29D 110.5 . . ?
C30B C29B H29D 110.5 . . ?
H29C C29B H29D 108.7 . . ?
O5B C30B C29B 106.7(8) . . ?
O5B C30B H30C 110.4 . . ?
C29B C30B H30C 110.4 . . ?
O5B C30B H30D 110.4 . . ?
C29B C30B H30D 110.4 . . ?
H30C C30B H30D 108.6 . . ?
O5B C31B C32B 119.7(17) . . ?
O5B C31B H31C 107.4 . . ?
C32B C31B H31C 107.4 . . ?
O5B C31B H31D 107.4 . . ?
C32B C31B H31D 107.4 . . ?
H31C C31B H31D 106.9 . . ?
O6 C32B C31B 105.2(15) . . ?
O6 C32B H32C 110.7 . . ?
C31B C32B H32C 110.7 . . ?
O6 C32B H32D 110.7 . . ?
C31B C32B H32D 110.7 . . ?
H32C C32B H32D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Si1 N1 C1 -156.2(2) . . . . ?
C12 Si1 N1 C1 -37.6(2) . . . . ?
C13 Si1 N1 C1 86.3(2) . . . . ?
Yb1 Si1 N1 C1 -125.3(2) . . . . ?
C11 Si1 N1 Yb1 -30.95(15) . . . . ?
C12 Si1 N1 Yb1 87.73(15) . . . . ?
C13 Si1 N1 Yb1 -148.40(11) . . . . ?
C17 Si2 N2 C6 -176.60(19) . . . . ?
C18 Si2 N2 C6 64.8(2) . . . . ?
C19 Si2 N2 C6 -57.4(2) . . . . ?
C17 Si2 N2 Yb1 13.9(2) . . . . ?
C18 Si2 N2 Yb1 -104.74(19) . . . . ?
C19 Si2 N2 Yb1 133.06(16) . . . . ?
Si1 N1 C1 C5 12.9(3) . . . . ?
Yb1 N1 C1 C5 -121.9(2) . . . . ?
Si1 N1 C1 C2 -171.87(17) . . . . ?
Yb1 N1 C1 C2 53.3(2) . . . . ?
Si1 N1 C1 Fe1 102.33(19) . . . . ?
Yb1 N1 C1 Fe1 -32.52(18) . . . . ?
Si1 N1 C1 Yb1 134.8(2) . . . . ?
N1 C1 C2 C3 -179.7(2) . . . . ?
C5 C1 C2 C3 -3.5(2) . . . . ?
Fe1 C1 C2 C3 -58.66(15) . . . . ?
Yb1 C1 C2 C3 -138.12(16) . . . . ?
N1 C1 C2 Fe1 -121.1(2) . . . . ?
C5 C1 C2 Fe1 55.20(14) . . . . ?
Yb1 C1 C2 Fe1 -79.45(5) . . . . ?
N1 C1 C2 Yb1 -41.61(18) . . . . ?
C5 C1 C2 Yb1 134.65(16) . . . . ?
Fe1 C1 C2 Yb1 79.45(5) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
Fe1 C2 C3 C4 -60.31(15) . . . . ?
Yb1 C2 C3 C4 -76.0(3) . . . . ?
C1 C2 C3 Fe1 61.99(15) . . . . ?
Yb1 C2 C3 Fe1 -15.7(2) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
Fe1 C3 C4 C5 -60.59(16) . . . . ?
C2 C3 C4 Fe1 61.47(15) . . . . ?
C3 C4 C5 C1 -3.1(3) . . . . ?
Fe1 C4 C5 C1 -63.19(16) . . . . ?
C3 C4 C5 Fe1 60.05(16) . . . . ?
N1 C1 C5 C4 180.0(2) . . . . ?
C2 C1 C5 C4 4.0(2) . . . . ?
Fe1 C1 C5 C4 59.61(15) . . . . ?
Yb1 C1 C5 C4 101.5(2) . . . . ?
N1 C1 C5 Fe1 120.3(2) . . . . ?
C2 C1 C5 Fe1 -55.59(14) . . . . ?
Yb1 C1 C5 Fe1 41.85(17) . . . . ?
Si2 N2 C6 C10 -51.4(3) . . . . ?
Yb1 N2 C6 C10 122.2(2) . . . . ?
Si2 N2 C6 C7 131.49(19) . . . . ?
Yb1 N2 C6 C7 -54.9(2) . . . . ?
Si2 N2 C6 Fe1 -141.41(14) . . . . ?
Yb1 N2 C6 Fe1 32.17(18) . . . . ?
Si2 N2 C6 Yb1 -173.58(19) . . . . ?
N2 C6 C7 C8 -178.58(19) . . . . ?
C10 C6 C7 C8 3.7(2) . . . . ?
Fe1 C6 C7 C8 58.78(15) . . . . ?
Yb1 C6 C7 C8 138.64(16) . . . . ?
N2 C6 C7 Fe1 122.6(2) . . . . ?
C10 C6 C7 Fe1 -55.07(14) . . . . ?
Yb1 C6 C7 Fe1 79.86(5) . . . . ?
N2 C6 C7 Yb1 42.77(17) . . . . ?
C10 C6 C7 Yb1 -134.93(16) . . . . ?
Fe1 C6 C7 Yb1 -79.86(5) . . . . ?
C6 C7 C8 C9 -1.6(3) . . . . ?
Fe1 C7 C8 C9 60.18(16) . . . . ?
Yb1 C7 C8 C9 74.7(3) . . . . ?
C6 C7 C8 Fe1 -61.79(15) . . . . ?
Yb1 C7 C8 Fe1 14.5(2) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
Fe1 C8 C9 C10 60.08(16) . . . . ?
C7 C8 C9 Fe1 -61.30(15) . . . . ?
C8 C9 C10 C6 3.6(3) . . . . ?
Fe1 C9 C10 C6 63.45(15) . . . . ?
C8 C9 C10 Fe1 -59.85(16) . . . . ?
N2 C6 C10 C9 178.0(2) . . . . ?
C7 C6 C10 C9 -4.4(2) . . . . ?
Fe1 C6 C10 C9 -60.19(15) . . . . ?
Yb1 C6 C10 C9 -103.7(2) . . . . ?
N2 C6 C10 Fe1 -121.8(2) . . . . ?
C7 C6 C10 Fe1 55.74(14) . . . . ?
Yb1 C6 C10 Fe1 -43.50(17) . . . . ?
C34 O1 C23 C24 120.2(2) . . . . ?
Yb1 O1 C23 C24 -62.62(19) . . . . ?
C25 O2 C24 C23 -161.91(18) . . . . ?
Yb1 O2 C24 C23 -29.4(2) . . . . ?
O1 C23 C24 O2 62.3(2) . . . . ?
C24 O2 C25 C26 76.8(2) . . . . ?
Yb1 O2 C25 C26 -58.1(2) . . . . ?
C27A O3 C26 C25 162.6(4) . . . . ?
C27B O3 C26 C25 157.3(10) . . . . ?
Yb1 O3 C26 C25 -21.6(2) . . . . ?
O2 C25 C26 O3 51.3(3) . . . . ?
C32A O6 C33 C34 173.0(4) . . . . ?
C32B O6 C33 C34 170.4(11) . . . . ?
C23 O1 C34 C33 -81.4(3) . . . . ?
Yb1 O1 C34 C33 102.7(2) . . . . ?
O6 C33 C34 O1 70.3(3) . . . . ?
C26 O3 C27A C28A 72.2(7) . . . . ?
Yb1 O3 C27A C28A -103.5(7) . . . . ?
C29A O4A C28A C27A -175.6(4) . . . . ?
O3 C27A C28A O4A -72.7(7) . . . . ?
C28A O4A C29A C30A -122.9(4) . . . . ?
C31A O5A C30A C29A -160.4(3) . . . . ?
O4A C29A C30A O5A 74.5(5) . . . . ?
C30A O5A C31A C32A -175.5(5) . . . . ?
C33 O6 C32A C31A 83.3(11) . . . . ?
O5A C31A C32A O6 -72.7(12) . . . . ?
C26 O3 C27B C28B 110.3(16) . . . . ?
Yb1 O3 C27B C28B -71(2) . . . . ?
C29B O4B C28B C27B -67.6(14) . . . . ?
O3 C27B C28B O4B -60(2) . . . . ?
C28B O4B C29B C30B 178.0(8) . . . . ?
C31B O5B C30B C29B 168.0(8) . . . . ?
O4B C29B C30B O5B -63.9(11) . . . . ?
C30B O5B C31B C32B -78.9(19) . . . . ?
C33 O6 C32B C31B 100(2) . . . . ?
O5B C31B C32B O6 -50(3) . . . . ?

_refine_diff_density_max         0.777
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.078


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_pld1339sm
_database_code_depnum_ccdc_archive 'CCDC 2012145'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;Peking University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Yb2-K2-biph
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H106 Fe2 K2 N4 O2 Si4 Yb2'
_chemical_formula_weight         1611.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.2467(16)
_cell_length_b                   18.780(2)
_cell_length_c                   14.5436(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.5790(10)
_cell_angle_gamma                90
_cell_volume                     3556.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9766
_cell_measurement_theta_min      4.69
_cell_measurement_theta_max      30.56

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.231
_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40803
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.611
_diffrn_reflns_theta_max         30.710
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10446
_reflns_number_gt                9218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+5.1178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10446
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.59234(2) 0.88036(2) 0.87287(2) 0.01945(4) Uani 1 1 d . . . . .
Fe1 Fe 0.56113(3) 0.91859(2) 0.66235(2) 0.01532(7) Uani 1 1 d . . . . .
Si1 Si 0.35856(6) 0.77497(4) 0.78455(5) 0.02269(15) Uani 1 1 d . . . . .
Si2 Si 0.75858(6) 0.72868(4) 0.81093(5) 0.02453(15) Uani 1 1 d . . . . .
K1 K 0.27469(5) 0.96655(4) 0.82794(4) 0.02701(13) Uani 1 1 d . . . . .
N1 N 0.41784(17) 0.85616(12) 0.80182(14) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.68757(17) 0.80414(12) 0.79758(15) 0.0211(4) Uani 1 1 d . . . . .
O1 O 0.08302(15) 0.98137(12) 0.71870(15) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.5480(2) 0.98370(14) 1.00437(17) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.6325(2) 1.01262(15) 0.96287(18) 0.0246(5) Uani 1 1 d . . . . .
H2A H 0.6218 1.0556 0.9280 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7266(2) 0.97951(18) 0.9728(2) 0.0318(7) Uani 1 1 d . . . . .
H3A H 0.7791 1.0012 0.9459 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7481(2) 0.91443(19) 1.0213(2) 0.0367(8) Uani 1 1 d . . . . .
H4A H 0.8125 0.8913 1.0253 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6695(3) 0.88542(17) 1.06358(19) 0.0332(7) Uani 1 1 d . . . . .
H5A H 0.6829 0.8428 1.0988 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5741(2) 0.91666(15) 1.05566(18) 0.0257(6) Uani 1 1 d . . . . .
H6A H 0.5235 0.8942 1.0843 0.031 Uiso 1 1 calc R U . . .
C7 C 0.42935(18) 0.89867(13) 0.72634(16) 0.0167(4) Uani 1 1 d . . . . .
C8 C 0.46423(19) 0.97216(13) 0.73460(17) 0.0180(5) Uani 1 1 d . . . . .
H8A H 0.4860 0.9969 0.7918 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4607(2) 1.00147(14) 0.64330(17) 0.0205(5) Uani 1 1 d . . . . .
H9A H 0.4774 1.0490 0.6294 0.025 Uiso 1 1 calc R U . . .
C10 C 0.42771(19) 0.94671(14) 0.57723(17) 0.0200(5) Uani 1 1 d . . . . .
H10A H 0.4178 0.9513 0.5111 0.024 Uiso 1 1 calc R U . . .
C11 C 0.41214(19) 0.88382(14) 0.62722(17) 0.0193(5) Uani 1 1 d . . . . .
H11A H 0.3933 0.8388 0.5996 0.023 Uiso 1 1 calc R U . . .
C12 C 0.71356(19) 0.92343(14) 0.72715(18) 0.0216(5) Uani 1 1 d . . . . .
H12A H 0.7389 0.9486 0.7833 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6991(2) 0.95319(16) 0.63566(19) 0.0251(5) Uani 1 1 d . . . . .
H13A H 0.7140 1.0007 0.6201 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6582(2) 0.89875(16) 0.57194(18) 0.0245(5) Uani 1 1 d . . . . .
H14A H 0.6417 0.9034 0.5058 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6461(2) 0.83601(15) 0.62383(17) 0.0219(5) Uani 1 1 d . . . . .
H15A H 0.6176 0.7923 0.5982 0.026 Uiso 1 1 calc R U . . .
C16 C 0.68410(19) 0.84953(14) 0.72174(17) 0.0192(5) Uani 1 1 d . . . . .
C17 C 0.4254(2) 0.70896(16) 0.7192(2) 0.0309(6) Uani 1 1 d . . . . .
H17A H 0.3868 0.6642 0.7122 0.046 Uiso 1 1 calc R U . . .
H17B H 0.4949 0.7003 0.7540 0.046 Uiso 1 1 calc R U . . .
H17C H 0.4292 0.7280 0.6572 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2224(2) 0.78387(17) 0.7190(2) 0.0318(6) Uani 1 1 d . . . . .
H18A H 0.1852 0.7394 0.7241 0.048 Uiso 1 1 calc R U . . .
H18B H 0.2230 0.7939 0.6530 0.048 Uiso 1 1 calc R U . . .
H18C H 0.1883 0.8229 0.7458 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3533(2) 0.73610(16) 0.9039(2) 0.0313(6) Uani 1 1 d . . . . .
C20 C 0.2860(3) 0.78277(19) 0.9557(2) 0.0403(8) Uani 1 1 d . . . . .
H20A H 0.2801 0.7602 1.0152 0.060 Uiso 1 1 calc R U . . .
H20B H 0.2176 0.7879 0.9170 0.060 Uiso 1 1 calc R U . . .
H20C H 0.3176 0.8298 0.9676 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3074(3) 0.66087(19) 0.8932(3) 0.0498(10) Uani 1 1 d . . . . .
H21A H 0.3097 0.6398 0.9553 0.075 Uiso 1 1 calc R U . . .
H21B H 0.3472 0.6313 0.8573 0.075 Uiso 1 1 calc R U . . .
H21C H 0.2360 0.6634 0.8604 0.075 Uiso 1 1 calc R U . . .
C22 C 0.4609(3) 0.7309(2) 0.9618(3) 0.0490(10) Uani 1 1 d . . . . .
H22A H 0.4582 0.7059 1.0204 0.073 Uiso 1 1 calc R U . . .
H22B H 0.4886 0.7789 0.9758 0.073 Uiso 1 1 calc R U . . .
H22C H 0.5052 0.7046 0.9266 0.073 Uiso 1 1 calc R U . . .
C23 C 0.7248(3) 0.66102(17) 0.7145(2) 0.0375(7) Uani 1 1 d . . . . .
H23A H 0.6513 0.6502 0.7055 0.056 Uiso 1 1 calc R U . . .
H23B H 0.7644 0.6174 0.7315 0.056 Uiso 1 1 calc R U . . .
H23C H 0.7412 0.6803 0.6563 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7351(3) 0.68420(19) 0.9207(2) 0.0401(8) Uani 1 1 d . . . . .
H24A H 0.6645 0.6663 0.9110 0.060 Uiso 1 1 calc R U . . .
H24B H 0.7455 0.7187 0.9721 0.060 Uiso 1 1 calc R U . . .
H24C H 0.7831 0.6444 0.9362 0.060 Uiso 1 1 calc R U . . .
C25 C 0.9018(2) 0.74914(18) 0.8225(2) 0.0362(7) Uani 1 1 d . . . . .
C26 C 0.9216(3) 0.7819(2) 0.7314(3) 0.0524(10) Uani 1 1 d . . . . .
H26A H 0.9940 0.7958 0.7387 0.079 Uiso 1 1 calc R U . . .
H26B H 0.8781 0.8241 0.7162 0.079 Uiso 1 1 calc R U . . .
H26C H 0.9055 0.7470 0.6808 0.079 Uiso 1 1 calc R U . . .
C27 C 0.9672(3) 0.6823(2) 0.8437(3) 0.0493(9) Uani 1 1 d . . . . .
H27A H 1.0399 0.6947 0.8485 0.074 Uiso 1 1 calc R U . . .
H27B H 0.9476 0.6476 0.7933 0.074 Uiso 1 1 calc R U . . .
H27C H 0.9563 0.6617 0.9030 0.074 Uiso 1 1 calc R U . . .
C28 C 0.9338(3) 0.8023(2) 0.9024(3) 0.0617(12) Uani 1 1 d . . . . .
H28A H 1.0060 0.8153 0.9058 0.093 Uiso 1 1 calc R U . . .
H28B H 0.9248 0.7806 0.9616 0.093 Uiso 1 1 calc R U . . .
H28C H 0.8910 0.8451 0.8908 0.093 Uiso 1 1 calc R U . . .
C29 C 0.1666(3) 0.96642(19) 0.5875(2) 0.0381(7) Uani 1 1 d . . . . .
H29A H 0.1969 0.9209 0.6113 0.057 Uiso 1 1 calc R U . . .
H29B H 0.2135 1.0053 0.6113 0.057 Uiso 1 1 calc R U . . .
H29C H 0.1550 0.9662 0.5190 0.057 Uiso 1 1 calc R U . . .
C30 C 0.0655(2) 0.97695(19) 0.6197(2) 0.0371(7) Uani 1 1 d . . . . .
H30A H 0.0323 1.0212 0.5922 0.045 Uiso 1 1 calc R U . . .
H30B H 0.0191 0.9366 0.5984 0.045 Uiso 1 1 calc R U . . .
C31 C -0.0113(2) 0.9936(2) 0.7510(3) 0.0407(8) Uani 1 1 d . . . . .
H31A H -0.0604 0.9547 0.7296 0.049 Uiso 1 1 calc R U . . .
H31B H -0.0424 1.0390 0.7252 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0104(3) 0.9967(3) 0.8556(3) 0.0564(11) Uani 1 1 d . . . . .
H32A H -0.0537 1.0056 0.8784 0.085 Uiso 1 1 calc R U . . .
H32B H 0.0592 1.0352 0.8763 0.085 Uiso 1 1 calc R U . . .
H32C H 0.0398 0.9513 0.8807 0.085 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N2 2.312(2) . ?
Yb1 N1 2.396(2) . ?
Yb1 C16 2.761(2) . ?
Yb1 C7 2.763(2) . ?
Yb1 C4 2.773(3) . ?
Yb1 C5 2.776(3) . ?
Yb1 C3 2.791(3) . ?
Yb1 C6 2.798(3) . ?
Yb1 C2 2.812(3) . ?
Yb1 C1 2.860(2) . ?
Yb1 C8 2.940(2) . ?
Yb1 C12 2.996(3) . ?
Fe1 C10 2.033(2) . ?
Fe1 C9 2.033(2) . ?
Fe1 C14 2.035(3) . ?
Fe1 C13 2.043(3) . ?
Fe1 C11 2.052(2) . ?
Fe1 C15 2.054(3) . ?
Fe1 C8 2.064(2) . ?
Fe1 C12 2.068(3) . ?
Fe1 C16 2.137(2) . ?
Fe1 C7 2.156(2) . ?
Si1 N1 1.712(2) . ?
Si1 C17 1.880(3) . ?
Si1 C18 1.886(3) . ?
Si1 C19 1.896(3) . ?
Si1 K1 3.8516(11) . ?
Si2 N2 1.692(2) . ?
Si2 C24 1.877(3) . ?
Si2 C23 1.884(3) . ?
Si2 C25 1.913(3) . ?
K1 O1 2.751(2) . ?
K1 N1 2.881(2) . ?
K1 C7 3.020(2) . ?
K1 C8 3.068(3) . ?
K1 C3 3.074(3) 3_677 ?
K1 C2 3.090(3) 3_677 ?
K1 C4 3.184(3) 3_677 ?
K1 C1 3.199(3) 3_677 ?
K1 C5 3.215(3) 3_677 ?
K1 C6 3.232(3) 3_677 ?
N1 C7 1.388(3) . ?
N2 C16 1.388(3) . ?
O1 C30 1.418(4) . ?
O1 C31 1.432(4) . ?
C1 C1 1.397(5) 3_677 ?
C1 C2 1.469(4) . ?
C1 C6 1.472(4) . ?
C1 K1 3.199(3) 3_677 ?
C2 C3 1.377(4) . ?
C2 K1 3.090(3) 3_677 ?
C2 H2A 0.9500 . ?
C3 C4 1.414(5) . ?
C3 K1 3.074(3) 3_677 ?
C3 H3A 0.9500 . ?
C4 C5 1.412(5) . ?
C4 K1 3.184(3) 3_677 ?
C4 H4A 0.9500 . ?
C5 C6 1.379(4) . ?
C5 K1 3.215(3) 3_677 ?
C5 H5A 0.9500 . ?
C6 K1 3.232(3) 3_677 ?
C6 H6A 0.9500 . ?
C7 C11 1.445(3) . ?
C7 C8 1.453(3) . ?
C8 C9 1.430(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.420(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.422(4) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.423(4) . ?
C12 C16 1.440(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.419(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.424(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.443(3) . ?
C15 H15A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.519(5) . ?
C19 C21 1.535(5) . ?
C19 C20 1.542(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.524(4) . ?
C25 C26 1.526(5) . ?
C25 C28 1.532(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.510(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.497(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
N2 Yb1 N1 104.20(8) . . ?
N2 Yb1 C16 30.13(7) . . ?
N1 Yb1 C16 98.50(7) . . ?
N2 Yb1 C7 97.40(7) . . ?
N1 Yb1 C7 30.17(7) . . ?
C16 Yb1 C7 78.93(7) . . ?
N2 Yb1 C4 96.84(8) . . ?
N1 Yb1 C4 154.21(9) . . ?
C16 Yb1 C4 107.15(9) . . ?
C7 Yb1 C4 159.41(9) . . ?
N2 Yb1 C5 111.20(8) . . ?
N1 Yb1 C5 125.91(9) . . ?
C16 Yb1 C5 131.87(9) . . ?
C7 Yb1 C5 149.18(9) . . ?
C4 Yb1 C5 29.47(11) . . ?
N2 Yb1 C3 107.97(9) . . ?
N1 Yb1 C3 145.39(8) . . ?
C16 Yb1 C3 102.86(8) . . ?
C7 Yb1 C3 130.65(9) . . ?
C4 Yb1 C3 29.44(10) . . ?
C5 Yb1 C3 51.29(10) . . ?
N2 Yb1 C6 138.65(7) . . ?
N1 Yb1 C6 102.20(8) . . ?
C16 Yb1 C6 159.22(8) . . ?
C7 Yb1 C6 120.74(8) . . ?
C4 Yb1 C6 52.10(9) . . ?
C5 Yb1 C6 28.64(8) . . ?
C3 Yb1 C6 60.06(9) . . ?
N2 Yb1 C2 133.96(8) . . ?
N1 Yb1 C2 116.96(8) . . ?
C16 Yb1 C2 118.84(8) . . ?
C7 Yb1 C2 107.66(8) . . ?
C4 Yb1 C2 51.96(9) . . ?
C5 Yb1 C2 60.08(9) . . ?
C3 Yb1 C2 28.44(8) . . ?
C6 Yb1 C2 52.01(8) . . ?
N2 Yb1 C1 158.98(8) . . ?
N1 Yb1 C1 96.72(7) . . ?
C16 Yb1 C1 148.09(8) . . ?
C7 Yb1 C1 101.78(7) . . ?
C4 Yb1 C1 62.45(8) . . ?
C5 Yb1 C1 52.54(8) . . ?
C3 Yb1 C1 52.32(8) . . ?
C6 Yb1 C1 30.13(7) . . ?
C2 Yb1 C1 30.01(8) . . ?
N2 Yb1 C8 109.61(7) . . ?
N1 Yb1 C8 54.98(7) . . ?
C16 Yb1 C8 82.05(7) . . ?
C7 Yb1 C8 29.32(7) . . ?
C4 Yb1 C8 130.59(9) . . ?
C5 Yb1 C8 136.37(8) . . ?
C3 Yb1 C8 101.38(8) . . ?
C6 Yb1 C8 111.56(7) . . ?
C2 Yb1 C8 80.59(7) . . ?
C1 Yb1 C8 84.03(7) . . ?
N2 Yb1 C12 54.71(8) . . ?
N1 Yb1 C12 110.25(7) . . ?
C16 Yb1 C12 28.60(8) . . ?
C7 Yb1 C12 82.25(7) . . ?
C4 Yb1 C12 94.00(9) . . ?
C5 Yb1 C12 123.42(9) . . ?
C3 Yb1 C12 79.34(8) . . ?
C6 Yb1 C12 139.25(8) . . ?
C2 Yb1 C12 90.61(8) . . ?
C1 Yb1 C12 119.49(8) . . ?
C8 Yb1 C12 71.02(7) . . ?
C10 Fe1 C9 40.89(10) . . ?
C10 Fe1 C14 103.64(11) . . ?
C9 Fe1 C14 121.83(11) . . ?
C10 Fe1 C13 120.65(11) . . ?
C9 Fe1 C13 108.45(11) . . ?
C14 Fe1 C13 40.72(12) . . ?
C10 Fe1 C11 40.73(10) . . ?
C9 Fe1 C11 68.55(11) . . ?
C14 Fe1 C11 118.27(11) . . ?
C13 Fe1 C11 155.07(10) . . ?
C10 Fe1 C15 119.26(10) . . ?
C9 Fe1 C15 156.72(10) . . ?
C14 Fe1 C15 40.76(11) . . ?
C13 Fe1 C15 68.55(12) . . ?
C11 Fe1 C15 103.99(11) . . ?
C10 Fe1 C8 68.34(10) . . ?
C9 Fe1 C8 40.85(10) . . ?
C14 Fe1 C8 160.73(11) . . ?
C13 Fe1 C8 127.12(11) . . ?
C11 Fe1 C8 67.81(10) . . ?
C15 Fe1 C8 158.48(10) . . ?
C10 Fe1 C12 158.97(11) . . ?
C9 Fe1 C12 126.04(11) . . ?
C14 Fe1 C12 67.83(11) . . ?
C13 Fe1 C12 40.51(10) . . ?
C11 Fe1 C12 160.30(10) . . ?
C15 Fe1 C12 67.63(11) . . ?
C8 Fe1 C12 113.15(10) . . ?
C10 Fe1 C16 156.49(11) . . ?
C9 Fe1 C16 162.00(10) . . ?
C14 Fe1 C16 67.96(10) . . ?
C13 Fe1 C16 68.14(10) . . ?
C11 Fe1 C16 122.30(10) . . ?
C15 Fe1 C16 40.23(9) . . ?
C8 Fe1 C16 126.12(10) . . ?
C12 Fe1 C16 40.02(10) . . ?
C10 Fe1 C7 68.02(10) . . ?
C9 Fe1 C7 68.30(10) . . ?
C14 Fe1 C7 154.77(11) . . ?
C13 Fe1 C7 163.85(11) . . ?
C11 Fe1 C7 40.05(9) . . ?
C15 Fe1 C7 120.95(10) . . ?
C8 Fe1 C7 40.22(9) . . ?
C12 Fe1 C7 127.67(10) . . ?
C16 Fe1 C7 109.74(9) . . ?
C10 Fe1 Yb1 127.27(7) . . ?
C9 Fe1 Yb1 106.10(7) . . ?
C14 Fe1 Yb1 127.64(7) . . ?
C13 Fe1 Yb1 107.44(8) . . ?
C11 Fe1 Yb1 96.89(7) . . ?
C15 Fe1 Yb1 96.56(7) . . ?
C8 Fe1 Yb1 65.95(7) . . ?
C12 Fe1 Yb1 67.53(7) . . ?
C16 Fe1 Yb1 60.41(7) . . ?
C7 Fe1 Yb1 60.33(6) . . ?
N1 Si1 C17 114.56(12) . . ?
N1 Si1 C18 111.43(13) . . ?
C17 Si1 C18 107.34(14) . . ?
N1 Si1 C19 107.54(13) . . ?
C17 Si1 C19 107.99(14) . . ?
C18 Si1 C19 107.74(14) . . ?
N1 Si1 K1 44.15(8) . . ?
C17 Si1 K1 151.13(10) . . ?
C18 Si1 K1 73.88(10) . . ?
C19 Si1 K1 98.60(10) . . ?
N2 Si2 C24 107.15(13) . . ?
N2 Si2 C23 115.36(13) . . ?
C24 Si2 C23 106.20(17) . . ?
N2 Si2 C25 111.30(13) . . ?
C24 Si2 C25 109.34(16) . . ?
C23 Si2 C25 107.27(16) . . ?
O1 K1 N1 123.82(6) . . ?
O1 K1 C7 113.41(7) . . ?
N1 K1 C7 27.09(6) . . ?
O1 K1 C8 118.99(7) . . ?
N1 K1 C8 49.79(6) . . ?
C7 K1 C8 27.61(7) . . ?
O1 K1 C3 110.31(7) . 3_677 ?
N1 K1 C3 118.63(7) . 3_677 ?
C7 K1 C3 136.25(7) . 3_677 ?
C8 K1 C3 123.55(8) . 3_677 ?
O1 K1 C2 135.57(7) . 3_677 ?
N1 K1 C2 93.92(7) . 3_677 ?
C7 K1 C2 110.62(7) . 3_677 ?
C8 K1 C2 102.79(7) . 3_677 ?
C3 K1 C2 25.81(7) 3_677 3_677 ?
O1 K1 C4 97.62(7) . 3_677 ?
N1 K1 C4 138.05(7) . 3_677 ?
C7 K1 C4 142.36(8) . 3_677 ?
C8 K1 C4 117.99(8) . 3_677 ?
C3 K1 C4 26.05(9) 3_677 3_677 ?
C2 K1 C4 45.89(8) 3_677 3_677 ?
O1 K1 C1 151.80(7) . 3_677 ?
N1 K1 C1 84.37(6) . 3_677 ?
C7 K1 C1 91.57(7) . 3_677 ?
C8 K1 C1 77.37(7) . 3_677 ?
C3 K1 C1 46.77(7) 3_677 3_677 ?
C2 K1 C1 26.95(7) 3_677 3_677 ?
C4 K1 C1 54.48(7) 3_677 3_677 ?
O1 K1 C5 107.50(7) . 3_677 ?
N1 K1 C5 126.10(7) . 3_677 ?
C7 K1 C5 119.32(8) . 3_677 ?
C8 K1 C5 93.11(8) . 3_677 ?
C3 K1 C5 44.99(9) 3_677 3_677 ?
C2 K1 C5 52.64(7) 3_677 3_677 ?
C4 K1 C5 25.48(9) 3_677 3_677 ?
C1 K1 C5 45.80(7) 3_677 3_677 ?
O1 K1 C6 130.65(7) . 3_677 ?
N1 K1 C6 101.41(7) . 3_677 ?
C7 K1 C6 97.58(7) . 3_677 ?
C8 K1 C6 74.31(7) . 3_677 ?
C3 K1 C6 52.59(8) 3_677 3_677 ?
C2 K1 C6 45.73(7) 3_677 3_677 ?
C4 K1 C6 44.82(8) 3_677 3_677 ?
C1 K1 C6 26.46(6) 3_677 3_677 ?
C5 K1 C6 24.70(7) 3_677 3_677 ?
O1 K1 Si1 105.27(5) . . ?
N1 K1 Si1 24.45(5) . . ?
C7 K1 Si1 44.23(5) . . ?
C8 K1 Si1 71.06(5) . . ?
C3 K1 Si1 120.94(7) 3_677 . ?
C2 K1 Si1 101.83(6) 3_677 . ?
C4 K1 Si1 146.65(6) 3_677 . ?
C1 K1 Si1 101.79(5) 3_677 . ?
C5 K1 Si1 147.24(6) 3_677 . ?
C6 K1 Si1 123.38(5) 3_677 . ?
O1 K1 Yb1 150.52(5) . . ?
N1 K1 Yb1 29.41(4) . . ?
C7 K1 Yb1 37.71(5) . . ?
C8 K1 Yb1 41.20(5) . . ?
C3 K1 Yb1 98.65(6) 3_677 . ?
C2 K1 Yb1 72.93(5) 3_677 . ?
C4 K1 Yb1 111.18(6) 3_677 . ?
C1 K1 Yb1 56.73(5) 3_677 . ?
C5 K1 Yb1 96.70(6) 3_677 . ?
C6 K1 Yb1 72.01(5) 3_677 . ?
Si1 K1 Yb1 52.406(14) . . ?
C7 N1 Si1 120.67(17) . . ?
C7 N1 Yb1 89.69(14) . . ?
Si1 N1 Yb1 127.76(12) . . ?
C7 N1 K1 82.01(14) . . ?
Si1 N1 K1 111.40(10) . . ?
Yb1 N1 K1 114.38(8) . . ?
C16 N2 Si2 122.82(18) . . ?
C16 N2 Yb1 93.14(15) . . ?
Si2 N2 Yb1 143.53(12) . . ?
C30 O1 C31 110.6(2) . . ?
C30 O1 K1 122.82(17) . . ?
C31 O1 K1 126.54(18) . . ?
C1 C1 C2 123.4(3) 3_677 . ?
C1 C1 C6 123.1(3) 3_677 . ?
C2 C1 C6 113.5(2) . . ?
C1 C1 Yb1 122.1(2) 3_677 . ?
C2 C1 Yb1 73.20(14) . . ?
C6 C1 Yb1 72.58(14) . . ?
C1 C1 K1 118.1(2) 3_677 3_677 ?
C2 C1 K1 72.39(14) . 3_677 ?
C6 C1 K1 78.02(15) . 3_677 ?
Yb1 C1 K1 119.73(8) . 3_677 ?
C3 C2 C1 122.2(3) . . ?
C3 C2 Yb1 74.93(17) . . ?
C1 C2 Yb1 76.79(15) . . ?
C3 C2 K1 76.44(16) . 3_677 ?
C1 C2 K1 80.66(14) . 3_677 ?
Yb1 C2 K1 125.25(10) . 3_677 ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
Yb1 C2 H2A 120.4 . . ?
K1 C2 H2A 114.3 3_677 . ?
C2 C3 C4 122.5(3) . . ?
C2 C3 Yb1 76.63(17) . . ?
C4 C3 Yb1 74.57(18) . . ?
C2 C3 K1 77.75(16) . 3_677 ?
C4 C3 K1 81.33(17) . 3_677 ?
Yb1 C3 K1 126.68(12) . 3_677 ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
Yb1 C3 H3A 121.1 . . ?
K1 C3 H3A 112.2 3_677 . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 Yb1 75.36(17) . . ?
C3 C4 Yb1 75.98(17) . . ?
C5 C4 K1 78.50(17) . 3_677 ?
C3 C4 K1 72.62(16) . 3_677 ?
Yb1 C4 K1 123.17(10) . 3_677 ?
C5 C4 H4A 121.5 . . ?
C3 C4 H4A 121.5 . . ?
Yb1 C4 H4A 118.3 . . ?
K1 C4 H4A 118.5 3_677 . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 Yb1 76.55(15) . . ?
C4 C5 Yb1 75.16(16) . . ?
C6 C5 K1 78.33(17) . 3_677 ?
C4 C5 K1 76.02(18) . 3_677 ?
Yb1 C5 K1 121.95(10) . 3_677 ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
Yb1 C5 H5A 120.5 . . ?
K1 C5 H5A 117.5 3_677 . ?
C5 C6 C1 122.2(3) . . ?
C5 C6 Yb1 74.81(16) . . ?
C1 C6 Yb1 77.29(14) . . ?
C5 C6 K1 76.97(18) . 3_677 ?
C1 C6 K1 75.52(15) . 3_677 ?
Yb1 C6 K1 120.65(11) . 3_677 ?
C5 C6 H6A 118.9 . . ?
C1 C6 H6A 118.9 . . ?
Yb1 C6 H6A 119.9 . . ?
K1 C6 H6A 119.4 3_677 . ?
N1 C7 C11 131.1(2) . . ?
N1 C7 C8 124.1(2) . . ?
C11 C7 C8 104.8(2) . . ?
N1 C7 Fe1 131.01(17) . . ?
C11 C7 Fe1 66.10(14) . . ?
C8 C7 Fe1 66.46(14) . . ?
N1 C7 Yb1 60.14(12) . . ?
C11 C7 Yb1 134.71(16) . . ?
C8 C7 Yb1 82.12(14) . . ?
Fe1 C7 Yb1 76.97(7) . . ?
N1 C7 K1 70.91(13) . . ?
C11 C7 K1 124.95(16) . . ?
C8 C7 K1 78.03(14) . . ?
Fe1 C7 K1 144.46(11) . . ?
Yb1 C7 K1 100.34(7) . . ?
C9 C8 C7 109.5(2) . . ?
C9 C8 Fe1 68.44(14) . . ?
C7 C8 Fe1 73.32(14) . . ?
C9 C8 Yb1 141.01(17) . . ?
C7 C8 Yb1 68.56(13) . . ?
Fe1 C8 Yb1 74.19(7) . . ?
C9 C8 K1 122.28(16) . . ?
C7 C8 K1 74.35(14) . . ?
Fe1 C8 K1 147.64(11) . . ?
Yb1 C8 K1 95.38(7) . . ?
C9 C8 H8A 125.3 . . ?
C7 C8 H8A 125.3 . . ?
Fe1 C8 H8A 124.5 . . ?
Yb1 C8 H8A 69.1 . . ?
K1 C8 H8A 76.8 . . ?
C10 C9 C8 107.6(2) . . ?
C10 C9 Fe1 69.52(14) . . ?
C8 C9 Fe1 70.71(14) . . ?
C10 C9 H9A 126.2 . . ?
C8 C9 H9A 126.2 . . ?
Fe1 C9 H9A 125.2 . . ?
C9 C10 C11 108.1(2) . . ?
C9 C10 Fe1 69.58(14) . . ?
C11 C10 Fe1 70.38(14) . . ?
C9 C10 H10A 125.9 . . ?
C11 C10 H10A 125.9 . . ?
Fe1 C10 H10A 125.7 . . ?
C10 C11 C7 109.8(2) . . ?
C10 C11 Fe1 68.89(14) . . ?
C7 C11 Fe1 73.84(14) . . ?
C10 C11 H11A 125.1 . . ?
C7 C11 H11A 125.1 . . ?
Fe1 C11 H11A 123.7 . . ?
C13 C12 C16 109.8(2) . . ?
C13 C12 Fe1 68.81(15) . . ?
C16 C12 Fe1 72.57(14) . . ?
C13 C12 Yb1 140.33(18) . . ?
C16 C12 Yb1 66.63(14) . . ?
Fe1 C12 Yb1 72.85(8) . . ?
C13 C12 H12A 125.1 . . ?
C16 C12 H12A 125.1 . . ?
Fe1 C12 H12A 125.1 . . ?
Yb1 C12 H12A 71.1 . . ?
C14 C13 C12 107.3(2) . . ?
C14 C13 Fe1 69.35(16) . . ?
C12 C13 Fe1 70.68(15) . . ?
C14 C13 H13A 126.3 . . ?
C12 C13 H13A 126.3 . . ?
Fe1 C13 H13A 125.2 . . ?
C13 C14 C15 108.5(2) . . ?
C13 C14 Fe1 69.93(15) . . ?
C15 C14 Fe1 70.31(15) . . ?
C13 C14 H14A 125.8 . . ?
C15 C14 H14A 125.8 . . ?
Fe1 C14 H14A 125.6 . . ?
C14 C15 C16 108.9(2) . . ?
C14 C15 Fe1 68.92(15) . . ?
C16 C15 Fe1 72.98(14) . . ?
C14 C15 H15A 125.5 . . ?
C16 C15 H15A 125.5 . . ?
Fe1 C15 H15A 124.1 . . ?
N2 C16 C12 125.4(2) . . ?
N2 C16 C15 129.1(2) . . ?
C12 C16 C15 105.4(2) . . ?
N2 C16 Fe1 127.27(18) . . ?
C12 C16 Fe1 67.41(14) . . ?
C15 C16 Fe1 66.79(13) . . ?
N2 C16 Yb1 56.73(12) . . ?
C12 C16 Yb1 84.77(15) . . ?
C15 C16 Yb1 134.22(17) . . ?
Fe1 C16 Yb1 77.30(7) . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C21 108.1(3) . . ?
C22 C19 C20 109.5(3) . . ?
C21 C19 C20 108.6(3) . . ?
C22 C19 Si1 110.1(2) . . ?
C21 C19 Si1 110.0(2) . . ?
C20 C19 Si1 110.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 109.0(3) . . ?
C27 C25 C28 108.4(3) . . ?
C26 C25 C28 109.1(4) . . ?
C27 C25 Si2 111.7(3) . . ?
C26 C25 Si2 109.3(2) . . ?
C28 C25 Si2 109.2(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C29 109.5(2) . . ?
O1 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
O1 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O1 C31 C32 108.9(3) . . ?
O1 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O1 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         2.765
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-4


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

data_3_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2012149'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;Peking University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        (NNTSB)Yb(k4-18C6)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H62 Fe N2 O6 Si2 Yb'
_chemical_formula_weight         879.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.2010(3)
_cell_length_b                   33.0414(12)
_cell_length_c                   12.1739(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.418(3)
_cell_angle_gamma                90
_cell_volume                     3955.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    11520
_cell_measurement_theta_min      2.3270
_cell_measurement_theta_max      28.4630

_exptl_crystal_description       rod-like
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.819
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.64734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29463
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.161
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16431
_reflns_number_gt                14535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.422(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16431
_refine_ls_number_parameters     851
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.50622(3) 0.37595(2) 0.28814(3) 0.02267(9) Uani 1 1 d . . . . .
Fe1 Fe 0.75658(12) 0.43530(4) 0.23025(9) 0.0205(3) Uani 1 1 d . . . . .
Si1 Si 0.8079(2) 0.33609(8) 0.5146(2) 0.0270(6) Uani 1 1 d . . . . .
Si2 Si 0.6050(3) 0.32136(8) 0.0607(2) 0.0278(6) Uani 1 1 d . . . . .
O1 O 0.3187(6) 0.3174(2) 0.2534(6) 0.0405(13) Uani 1 1 d . . . . .
O2 O 0.3920(6) 0.3595(2) 0.4471(6) 0.0405(13) Uani 1 1 d . . . . .
O3 O 0.4444(6) 0.4363(2) 0.3913(5) 0.0253(14) Uani 1 1 d . . . . .
O4 O 0.2673(6) 0.5315(2) 0.2932(5) 0.0343(16) Uani 1 1 d . . . . .
O5 O 0.2138(6) 0.4769(2) 0.0897(5) 0.0323(16) Uani 1 1 d . . . . .
O6 O 0.2587(6) 0.3938(2) 0.1516(5) 0.0323(16) Uani 1 1 d . . . . .
N1 N 0.7233(6) 0.3712(3) 0.4202(5) 0.0236(16) Uani 1 1 d . . . . .
N2 N 0.5537(7) 0.3653(2) 0.1095(6) 0.0297(19) Uani 1 1 d . . . . .
C1 C 0.7968(8) 0.4028(3) 0.3881(7) 0.0201(13) Uani 1 1 d . . . . .
C2 C 0.7772(9) 0.4452(3) 0.4001(7) 0.025(2) Uani 1 1 d . . . . .
H2 H 0.7101 0.4566 0.4293 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8746(9) 0.4674(3) 0.3614(7) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.8846 0.4953 0.3634 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9553(9) 0.4391(3) 0.3184(8) 0.033(2) Uani 1 1 d . . . . .
H4 H 1.0270 0.4453 0.2874 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9042(8) 0.3997(3) 0.3323(7) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.9357 0.3756 0.3089 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6057(8) 0.4032(3) 0.1020(7) 0.0201(13) Uani 1 1 d . . . . .
C7 C 0.5555(9) 0.4402(3) 0.1388(7) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.4817 0.4417 0.1699 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6344(9) 0.4740(3) 0.1211(7) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.6208 0.5010 0.1376 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7377(9) 0.4589(3) 0.0736(7) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.8036 0.4743 0.0528 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7236(9) 0.4169(3) 0.0634(7) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.7806 0.3999 0.0361 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9276(10) 0.3031(3) 0.4590(9) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.8776 0.2895 0.3912 0.067 Uiso 1 1 calc R U . . .
H11B H 0.9690 0.2835 0.5159 0.067 Uiso 1 1 calc R U . . .
H11C H 0.9968 0.3197 0.4418 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6791(10) 0.3007(3) 0.5471(9) 0.041(3) Uani 1 1 d . . . . .
H12A H 0.6236 0.3151 0.5863 0.062 Uiso 1 1 calc R U . . .
H12B H 0.7251 0.2790 0.5943 0.062 Uiso 1 1 calc R U . . .
H12C H 0.6228 0.2898 0.4772 0.062 Uiso 1 1 calc R U . . .
C13 C 0.9144(11) 0.3584(3) 0.6565(8) 0.040(3) Uani 1 1 d . . . . .
C14 C 1.0465(10) 0.3768(5) 0.6410(8) 0.062(4) Uani 1 1 d . . . . .
H14A H 1.1002 0.3559 0.6192 0.093 Uiso 1 1 calc R U . . .
H14B H 1.0969 0.3888 0.7113 0.093 Uiso 1 1 calc R U . . .
H14C H 1.0250 0.3971 0.5826 0.093 Uiso 1 1 calc R U . . .
C15 C 0.9525(13) 0.3261(4) 0.7463(9) 0.064(4) Uani 1 1 d . . . . .
H15A H 0.8718 0.3125 0.7530 0.096 Uiso 1 1 calc R U . . .
H15B H 0.9977 0.3382 0.8180 0.096 Uiso 1 1 calc R U . . .
H15C H 1.0121 0.3069 0.7251 0.096 Uiso 1 1 calc R U . . .
C16 C 0.8329(13) 0.3921(4) 0.6954(9) 0.065(4) Uani 1 1 d . . . . .
H16A H 0.8116 0.4129 0.6384 0.098 Uiso 1 1 calc R U . . .
H16B H 0.8859 0.4033 0.7659 0.098 Uiso 1 1 calc R U . . .
H16C H 0.7501 0.3810 0.7061 0.098 Uiso 1 1 calc R U . . .
C17 C 0.7925(10) 0.3170(4) 0.0699(11) 0.057(3) Uani 1 1 d . . . . .
H17A H 0.8098 0.3282 0.0024 0.086 Uiso 1 1 calc R U . . .
H17B H 0.8187 0.2890 0.0765 0.086 Uiso 1 1 calc R U . . .
H17C H 0.8441 0.3315 0.1354 0.086 Uiso 1 1 calc R U . . .
C18 C 0.5749(14) 0.2794(4) 0.1539(10) 0.058(3) Uani 1 1 d . . . . .
H18A H 0.6296 0.2837 0.2304 0.087 Uiso 1 1 calc R U . . .
H18B H 0.5991 0.2541 0.1260 0.087 Uiso 1 1 calc R U . . .
H18C H 0.4806 0.2789 0.1532 0.087 Uiso 1 1 calc R U . . .
C19 C 0.5036(11) 0.3106(3) -0.0925(8) 0.045(3) Uani 1 1 d D . . . .
C20A C 0.494(3) 0.3487(6) -0.161(2) 0.058(5) Uani 0.58(4) 1 d D U P A 1
H20A H 0.5356 0.3444 -0.2227 0.087 Uiso 0.58(4) 1 calc R U P A 1
H20B H 0.5404 0.3702 -0.1136 0.087 Uiso 0.58(4) 1 calc R U P A 1
H20C H 0.4002 0.3558 -0.1922 0.087 Uiso 0.58(4) 1 calc R U P A 1
C21A C 0.359(2) 0.2974(11) -0.086(3) 0.077(9) Uani 0.58(4) 1 d D U P A 1
H21A H 0.3218 0.3176 -0.0465 0.115 Uiso 0.58(4) 1 calc R U P A 1
H21B H 0.3652 0.2721 -0.0460 0.115 Uiso 0.58(4) 1 calc R U P A 1
H21C H 0.3008 0.2942 -0.1618 0.115 Uiso 0.58(4) 1 calc R U P A 1
C22A C 0.570(4) 0.2764(8) -0.144(5) 0.063(7) Uani 0.58(4) 1 d D U P A 1
H22A H 0.5188 0.2720 -0.2218 0.095 Uiso 0.58(4) 1 calc R U P A 1
H22B H 0.5706 0.2521 -0.1011 0.095 Uiso 0.58(4) 1 calc R U P A 1
H22C H 0.6614 0.2838 -0.1422 0.095 Uiso 0.58(4) 1 calc R U P A 1
C20B C 0.558(4) 0.3445(9) -0.159(3) 0.058(5) Uani 0.42(4) 1 d D . P A 2
H20D H 0.5315 0.3384 -0.2393 0.087 Uiso 0.42(4) 1 calc R U P A 2
H20E H 0.6553 0.3457 -0.1331 0.087 Uiso 0.42(4) 1 calc R U P A 2
H20F H 0.5201 0.3701 -0.1466 0.087 Uiso 0.42(4) 1 calc R U P A 2
C21B C 0.350(2) 0.3154(16) -0.114(5) 0.077(9) Uani 0.42(4) 1 d D . P A 2
H21D H 0.3049 0.3022 -0.1841 0.115 Uiso 0.42(4) 1 calc R U P A 2
H21E H 0.3270 0.3436 -0.1189 0.115 Uiso 0.42(4) 1 calc R U P A 2
H21F H 0.3216 0.3033 -0.0523 0.115 Uiso 0.42(4) 1 calc R U P A 2
C22B C 0.540(7) 0.2695(9) -0.135(7) 0.063(7) Uani 0.42(4) 1 d D . P A 2
H22D H 0.5233 0.2484 -0.0864 0.095 Uiso 0.42(4) 1 calc R U P A 2
H22E H 0.6338 0.2693 -0.1352 0.095 Uiso 0.42(4) 1 calc R U P A 2
H22F H 0.4842 0.2650 -0.2116 0.095 Uiso 0.42(4) 1 calc R U P A 2
C23 C 0.3218(12) 0.2967(4) 0.3575(11) 0.056(4) Uani 1 1 d . . . . .
H23A H 0.4085 0.2830 0.3854 0.067 Uiso 1 1 calc R U . . .
H23B H 0.2505 0.2764 0.3436 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3020(11) 0.3259(4) 0.4447(10) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.2084 0.3352 0.4254 0.061 Uiso 1 1 calc R U . . .
H24B H 0.3223 0.3131 0.5189 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3749(11) 0.3916(3) 0.5194(8) 0.040(3) Uani 1 1 d . . . . .
H25A H 0.3951 0.3824 0.5977 0.048 Uiso 1 1 calc R U . . .
H25B H 0.2818 0.4013 0.4970 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4684(10) 0.4241(3) 0.5087(8) 0.034(2) Uani 1 1 d . . . . .
H26A H 0.4559 0.4471 0.5543 0.041 Uiso 1 1 calc R U . . .
H26B H 0.5615 0.4148 0.5371 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3302(9) 0.4637(3) 0.3557(8) 0.027(2) Uani 1 1 d . . . . .
H27A H 0.2846 0.4663 0.4158 0.032 Uiso 1 1 calc R U . . .
H27B H 0.2655 0.4530 0.2885 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3818(9) 0.5049(3) 0.3291(7) 0.027(2) Uani 1 1 d . . . . .
H28A H 0.4459 0.5157 0.3964 0.033 Uiso 1 1 calc R U . . .
H28B H 0.4277 0.5022 0.2692 0.033 Uiso 1 1 calc R U . . .
C29 C 0.2284(11) 0.5420(3) 0.1761(8) 0.035(2) Uani 1 1 d . . . . .
H29A H 0.3098 0.5453 0.1501 0.043 Uiso 1 1 calc R U . . .
H29B H 0.1818 0.5679 0.1675 0.043 Uiso 1 1 calc R U . . .
C30 C 0.1372(11) 0.5113(3) 0.1012(8) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.0646 0.5036 0.1348 0.045 Uiso 1 1 calc R U . . .
H30B H 0.0966 0.5229 0.0268 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1339(10) 0.4456(3) 0.0242(8) 0.035(2) Uani 1 1 d . . . . .
H31A H 0.1034 0.4536 -0.0552 0.042 Uiso 1 1 calc R U . . .
H31B H 0.0545 0.4403 0.0516 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2204(9) 0.4082(3) 0.0360(8) 0.034(2) Uani 1 1 d . . . . .
H32A H 0.1706 0.3872 -0.0135 0.041 Uiso 1 1 calc R U . . .
H32B H 0.3017 0.4143 0.0120 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1580(9) 0.3709(4) 0.1832(9) 0.050(3) Uani 1 1 d . . . . .
H33A H 0.0698 0.3766 0.1314 0.059 Uiso 1 1 calc R U . . .
H33B H 0.1548 0.3784 0.2594 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1868(11) 0.3276(4) 0.1803(12) 0.064(4) Uani 1 1 d . . . . .
H34A H 0.1176 0.3124 0.2040 0.076 Uiso 1 1 calc R U . . .
H34B H 0.1829 0.3197 0.1027 0.076 Uiso 1 1 calc R U . . .
Yb2 Yb 0.03524(3) 0.62080(2) 0.65412(3) 0.02325(9) Uani 1 1 d . . . . .
Fe2 Fe -0.22115(12) 0.56267(4) 0.71367(10) 0.0216(3) Uani 1 1 d . . . . .
Si3 Si -0.0631(3) 0.67735(9) 0.8759(2) 0.0274(6) Uani 1 1 d . . . . .
Si4 Si -0.2650(2) 0.66001(8) 0.4250(2) 0.0265(6) Uani 1 1 d . . . . .
O7 O 0.1458(7) 0.6370(2) 0.4892(6) 0.0369(17) Uani 1 1 d . . . . .
O8 O 0.2258(7) 0.6773(2) 0.6867(6) 0.0449(19) Uani 1 1 d D . . . .
O9 O 0.2838(6) 0.6022(2) 0.7938(6) 0.0378(18) Uani 1 1 d D . . . .
O10 O 0.3226(6) 0.51881(19) 0.8534(5) 0.0305(15) Uani 1 1 d . . . . .
O11 O 0.2688(7) 0.4641(2) 0.6484(5) 0.0360(17) Uani 1 1 d . . . . .
O12 O 0.0956(6) 0.56009(19) 0.5516(5) 0.0251(14) Uani 1 1 d . . . . .
N3 N -0.0187(7) 0.6317(2) 0.8289(6) 0.0224(17) Uani 1 1 d . . . . .
N4 N -0.1828(6) 0.6259(3) 0.5244(5) 0.0234(17) Uani 1 1 d . . . . .
C35 C -0.0704(9) 0.5945(3) 0.8408(8) 0.027(2) Uani 1 1 d . . . . .
C36 C -0.1887(10) 0.5830(3) 0.8781(8) 0.033(2) Uani 1 1 d . . . . .
H36 H -0.2451 0.6010 0.9026 0.040 Uiso 1 1 calc R U . . .
C37 C -0.2061(10) 0.5402(3) 0.8720(8) 0.031(2) Uani 1 1 d . . . . .
H37 H -0.2726 0.5255 0.8941 0.037 Uiso 1 1 calc R U . . .
C38 C -0.1016(9) 0.5238(3) 0.8251(8) 0.032(2) Uani 1 1 d . . . . .
H38 H -0.0890 0.4967 0.8103 0.039 Uiso 1 1 calc R U . . .
C39 C -0.0216(9) 0.5568(3) 0.8058(7) 0.026(2) Uani 1 1 d . . . . .
H39 H 0.0521 0.5545 0.7748 0.031 Uiso 1 1 calc R U . . .
C40 C -0.2580(9) 0.5949(3) 0.5568(7) 0.025(2) Uani 1 1 d . . . . .
C41 C -0.3683(9) 0.5984(3) 0.6100(8) 0.029(2) Uani 1 1 d . . . . .
H41 H -0.4012 0.6224 0.6325 0.034 Uiso 1 1 calc R U . . .
C42 C -0.4180(9) 0.5590(3) 0.6222(7) 0.032(2) Uani 1 1 d . . . . .
H42 H -0.4913 0.5530 0.6514 0.039 Uiso 1 1 calc R U . . .
C43 C -0.3389(9) 0.5306(3) 0.5832(7) 0.030(2) Uani 1 1 d . . . . .
H43 H -0.3495 0.5026 0.5827 0.036 Uiso 1 1 calc R U . . .
C44 C -0.2417(9) 0.5519(3) 0.5456(7) 0.027(2) Uani 1 1 d . . . . .
H44 H -0.1751 0.5400 0.5169 0.033 Uiso 1 1 calc R U . . .
C45 C -0.2507(10) 0.6857(4) 0.8542(10) 0.050(3) Uani 1 1 d . . . . .
H45A H -0.2977 0.6802 0.7762 0.075 Uiso 1 1 calc R U . . .
H45B H -0.2665 0.7133 0.8720 0.075 Uiso 1 1 calc R U . . .
H45C H -0.2836 0.6679 0.9032 0.075 Uiso 1 1 calc R U . . .
C46 C -0.0090(12) 0.7178(4) 0.7899(9) 0.047(3) Uani 1 1 d . . . . .
H46A H 0.0864 0.7151 0.7962 0.070 Uiso 1 1 calc R U . . .
H46B H -0.0263 0.7439 0.8179 0.070 Uiso 1 1 calc R U . . .
H46C H -0.0592 0.7152 0.7115 0.070 Uiso 1 1 calc R U . . .
C47 C 0.0248(11) 0.6870(3) 1.0320(8) 0.040(3) Uani 1 1 d . . . . .
C48 C 0.1789(11) 0.6866(4) 1.0515(10) 0.064(4) Uani 1 1 d . . . . .
H48A H 0.2052 0.6624 1.0190 0.096 Uiso 1 1 calc R U . . .
H48B H 0.2221 0.6871 1.1318 0.096 Uiso 1 1 calc R U . . .
H48C H 0.2063 0.7099 1.0160 0.096 Uiso 1 1 calc R U . . .
C49 C -0.0157(14) 0.7275(4) 1.0745(10) 0.062(4) Uani 1 1 d . . . . .
H49A H 0.0063 0.7491 1.0298 0.093 Uiso 1 1 calc R U . . .
H49B H 0.0329 0.7312 1.1530 0.093 Uiso 1 1 calc R U . . .
H49C H -0.1117 0.7276 1.0674 0.093 Uiso 1 1 calc R U . . .
C50 C -0.0173(15) 0.6525(4) 1.1034(9) 0.066(4) Uani 1 1 d . . . . .
H50A H -0.1137 0.6534 1.0938 0.099 Uiso 1 1 calc R U . . .
H50B H 0.0291 0.6560 1.1824 0.099 Uiso 1 1 calc R U . . .
H50C H 0.0069 0.6268 1.0777 0.099 Uiso 1 1 calc R U . . .
C51 C -0.3808(11) 0.6951(4) 0.4769(9) 0.049(3) Uani 1 1 d . . . . .
H51A H -0.4538 0.6798 0.4927 0.074 Uiso 1 1 calc R U . . .
H51B H -0.4175 0.7149 0.4193 0.074 Uiso 1 1 calc R U . . .
H51C H -0.3304 0.7084 0.5451 0.074 Uiso 1 1 calc R U . . .
C52 C -0.1365(10) 0.6941(3) 0.3895(9) 0.045(3) Uani 1 1 d . . . . .
H52A H -0.0801 0.7056 0.4583 0.067 Uiso 1 1 calc R U . . .
H52B H -0.1820 0.7153 0.3401 0.067 Uiso 1 1 calc R U . . .
H52C H -0.0811 0.6788 0.3519 0.067 Uiso 1 1 calc R U . . .
C53 C -0.3711(10) 0.6349(3) 0.2875(8) 0.036(2) Uani 1 1 d . . . . .
C54 C -0.4105(12) 0.6670(4) 0.1908(9) 0.051(3) Uani 1 1 d . . . . .
H54A H -0.4542 0.6895 0.2161 0.076 Uiso 1 1 calc R U . . .
H54B H -0.4717 0.6550 0.1249 0.076 Uiso 1 1 calc R U . . .
H54C H -0.3301 0.6761 0.1715 0.076 Uiso 1 1 calc R U . . .
C55 C -0.2932(13) 0.6010(4) 0.2493(9) 0.055(3) Uani 1 1 d . . . . .
H55A H -0.2095 0.6114 0.2387 0.083 Uiso 1 1 calc R U . . .
H55B H -0.3470 0.5900 0.1787 0.083 Uiso 1 1 calc R U . . .
H55C H -0.2737 0.5801 0.3063 0.083 Uiso 1 1 calc R U . . .
C56 C -0.5054(10) 0.6175(5) 0.3056(9) 0.055(3) Uani 1 1 d . . . . .
H56A H -0.4845 0.5964 0.3618 0.083 Uiso 1 1 calc R U . . .
H56B H -0.5598 0.6066 0.2350 0.083 Uiso 1 1 calc R U . . .
H56C H -0.5547 0.6386 0.3311 0.083 Uiso 1 1 calc R U . . .
C57 C 0.2410(13) 0.6685(4) 0.4918(11) 0.057(3) Uani 1 1 d . . . . .
H57A H 0.2224 0.6820 0.4184 0.069 Uiso 1 1 calc R U . . .
H57B H 0.3328 0.6578 0.5102 0.069 Uiso 1 1 calc R U . . .
C58 C 0.2245(12) 0.6975(3) 0.5826(10) 0.045(3) Uani 1 1 d . . . . .
H58A H 0.2977 0.7172 0.5969 0.054 Uiso 1 1 calc R U . . .
H58B H 0.1393 0.7120 0.5554 0.054 Uiso 1 1 calc R U . . .
C61 C 0.3185(9) 0.5871(3) 0.9089(8) 0.036(2) Uani 1 1 d . . . . .
H61A H 0.2356 0.5817 0.9312 0.043 Uiso 1 1 calc R U . . .
H61B H 0.3692 0.6076 0.9598 0.043 Uiso 1 1 calc R U . . .
C62 C 0.4010(10) 0.5493(3) 0.9214(8) 0.035(2) Uani 1 1 d . . . . .
H62A H 0.4830 0.5542 0.8973 0.042 Uiso 1 1 calc R U . . .
H62B H 0.4272 0.5409 1.0005 0.042 Uiso 1 1 calc R U . . .
C63 C 0.4011(10) 0.4842(3) 0.8405(8) 0.038(3) Uani 1 1 d . . . . .
H63A H 0.4430 0.4723 0.9143 0.046 Uiso 1 1 calc R U . . .
H63B H 0.4725 0.4920 0.8056 0.046 Uiso 1 1 calc R U . . .
C64 C 0.3071(12) 0.4540(3) 0.7658(8) 0.039(3) Uani 1 1 d . . . . .
H64A H 0.3514 0.4277 0.7748 0.046 Uiso 1 1 calc R U . . .
H64B H 0.2255 0.4515 0.7920 0.046 Uiso 1 1 calc R U . . .
C65 C 0.1571(9) 0.4916(3) 0.6147(8) 0.031(2) Uani 1 1 d . . . . .
H65A H 0.1123 0.4941 0.6754 0.037 Uiso 1 1 calc R U . . .
H65B H 0.0915 0.4813 0.5476 0.037 Uiso 1 1 calc R U . . .
C66 C 0.2070(9) 0.5322(3) 0.5890(8) 0.026(2) Uani 1 1 d . . . . .
H66A H 0.2708 0.5428 0.6567 0.031 Uiso 1 1 calc R U . . .
H66B H 0.2543 0.5294 0.5300 0.031 Uiso 1 1 calc R U . . .
C67 C 0.0673(9) 0.5712(3) 0.4338(7) 0.030(2) Uani 1 1 d . . . . .
H67A H -0.0254 0.5810 0.4073 0.037 Uiso 1 1 calc R U . . .
H67B H 0.0766 0.5476 0.3888 0.037 Uiso 1 1 calc R U . . .
C68 C 0.1656(10) 0.6040(3) 0.4186(8) 0.034(2) Uani 1 1 d . . . . .
H68A H 0.2587 0.5944 0.4425 0.041 Uiso 1 1 calc R U . . .
H68B H 0.1456 0.6124 0.3395 0.041 Uiso 1 1 calc R U . . .
C59A C 0.364(3) 0.6696(17) 0.746(4) 0.058(8) Uani 0.5 1 d D U P B 1
H59A H 0.3883 0.6865 0.8136 0.069 Uiso 0.5 1 calc R U P B 1
H59B H 0.4217 0.6773 0.6978 0.069 Uiso 0.5 1 calc R U P B 1
C60A C 0.392(4) 0.6269(16) 0.781(4) 0.065(9) Uani 0.5 1 d D U P B 1
H60A H 0.4306 0.6141 0.7252 0.078 Uiso 0.5 1 calc R U P B 1
H60B H 0.4611 0.6268 0.8529 0.078 Uiso 0.5 1 calc R U P B 1
C59B C 0.349(3) 0.6663(17) 0.773(4) 0.058(8) Uani 0.5 1 d D . P B 2
H59C H 0.3357 0.6679 0.8484 0.069 Uiso 0.5 1 calc R U P B 2
H59D H 0.4239 0.6839 0.7689 0.069 Uiso 0.5 1 calc R U P B 2
C60B C 0.377(4) 0.6236(16) 0.744(4) 0.065(9) Uani 0.5 1 d D . P B 2
H60C H 0.3555 0.6194 0.6622 0.078 Uiso 0.5 1 calc R U P B 2
H60D H 0.4703 0.6159 0.7786 0.078 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.371(6) . ?
Yb1 N2 2.376(8) . ?
Yb1 O3 2.525(6) . ?
Yb1 O2 2.568(7) . ?
Yb1 O1 2.674(7) . ?
Yb1 O6 2.693(6) . ?
Yb1 C6 2.863(8) . ?
Yb1 C7 2.923(9) . ?
Yb1 C1 3.023(8) . ?
Yb1 Fe1 3.4383(12) . ?
Fe1 C8 2.019(9) . ?
Fe1 C9 2.021(8) . ?
Fe1 C3 2.024(9) . ?
Fe1 C4 2.030(8) . ?
Fe1 C2 2.049(8) . ?
Fe1 C5 2.051(9) . ?
Fe1 C10 2.061(8) . ?
Fe1 C7 2.063(8) . ?
Fe1 C1 2.143(8) . ?
Fe1 C6 2.157(8) . ?
Si1 N1 1.697(8) . ?
Si1 C12 1.878(10) . ?
Si1 C11 1.890(10) . ?
Si1 C13 1.926(10) . ?
Si2 N2 1.704(8) . ?
Si2 C18 1.867(12) . ?
Si2 C17 1.891(10) . ?
Si2 C19 1.910(9) . ?
O1 C23 1.434(13) . ?
O1 C34 1.441(12) . ?
O2 C25 1.419(12) . ?
O2 C24 1.436(12) . ?
O3 C26 1.442(10) . ?
O3 C27 1.446(10) . ?
O4 C29 1.417(11) . ?
O4 C28 1.435(10) . ?
O5 C30 1.405(11) . ?
O5 C31 1.425(11) . ?
O6 C33 1.409(11) . ?
O6 C32 1.439(11) . ?
N1 C1 1.401(11) . ?
N2 C6 1.371(11) . ?
C1 C2 1.430(13) . ?
C1 C5 1.437(11) . ?
C2 C3 1.412(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.432(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.432(13) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.441(13) . ?
C6 C10 1.474(12) . ?
C7 C8 1.428(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.422(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.503(14) . ?
C13 C14 1.535(14) . ?
C13 C16 1.538(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20A 1.501(17) . ?
C19 C22B 1.53(2) . ?
C19 C21B 1.53(2) . ?
C19 C22A 1.53(2) . ?
C19 C20B 1.57(2) . ?
C19 C21A 1.562(19) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23 C24 1.489(17) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.464(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.525(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.509(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.501(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.462(17) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
Yb2 N3 2.363(7) . ?
Yb2 N4 2.367(6) . ?
Yb2 O12 2.523(6) . ?
Yb2 O7 2.606(7) . ?
Yb2 O8 2.649(7) . ?
Yb2 O9 2.721(6) . ?
Yb2 C35 2.896(10) . ?
Yb2 C39 2.965(10) . ?
Yb2 C40 3.033(9) . ?
Yb2 Fe2 3.4731(12) . ?
Fe2 C43 2.018(9) . ?
Fe2 C38 2.023(9) . ?
Fe2 C42 2.025(9) . ?
Fe2 C44 2.032(8) . ?
Fe2 C37 2.033(9) . ?
Fe2 C36 2.054(9) . ?
Fe2 C39 2.055(8) . ?
Fe2 C41 2.057(9) . ?
Fe2 C40 2.130(9) . ?
Fe2 C35 2.145(9) . ?
Si3 N3 1.716(8) . ?
Si3 C46 1.870(11) . ?
Si3 C45 1.881(10) . ?
Si3 C47 1.900(10) . ?
Si4 N4 1.703(8) . ?
Si4 C52 1.864(10) . ?
Si4 C51 1.880(11) . ?
Si4 C53 1.923(10) . ?
O7 C57 1.418(12) . ?
O7 C68 1.435(11) . ?
O8 C59A 1.43(2) . ?
O8 C58 1.430(13) . ?
O8 C59B 1.45(2) . ?
O9 C60A 1.41(2) . ?
O9 C60B 1.44(2) . ?
O9 C61 1.442(11) . ?
O10 C62 1.410(11) . ?
O10 C63 1.428(11) . ?
O11 C64 1.418(11) . ?
O11 C65 1.430(10) . ?
O12 C67 1.433(10) . ?
O12 C66 1.440(10) . ?
N3 C35 1.362(12) . ?
N4 C40 1.398(12) . ?
C35 C39 1.447(14) . ?
C35 C36 1.448(13) . ?
C36 C37 1.425(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.441(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.417(13) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C44 1.440(13) . ?
C40 C41 1.445(12) . ?
C41 C42 1.418(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.400(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(12) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.526(14) . ?
C47 C49 1.531(15) . ?
C47 C50 1.562(16) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C55 1.517(15) . ?
C53 C54 1.555(14) . ?
C53 C56 1.555(14) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.506(16) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C61 C62 1.489(14) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.510(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.497(13) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.522(13) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C59A C60A 1.48(2) . ?
C59A H59A 0.9700 . ?
C59A H59B 0.9700 . ?
C60A H60A 0.9700 . ?
C60A H60B 0.9700 . ?
C59B C60B 1.50(3) . ?
C59B H59C 0.9700 . ?
C59B H59D 0.9700 . ?
C60B H60C 0.9700 . ?
C60B H60D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 N2 103.3(2) . . ?
N1 Yb1 O3 91.6(2) . . ?
N2 Yb1 O3 135.3(2) . . ?
N1 Yb1 O2 90.2(2) . . ?
N2 Yb1 O2 154.4(2) . . ?
O3 Yb1 O2 64.4(2) . . ?
N1 Yb1 O1 124.0(3) . . ?
N2 Yb1 O1 93.4(2) . . ?
O3 Yb1 O1 112.8(2) . . ?
O2 Yb1 O1 61.2(2) . . ?
N1 Yb1 O6 170.6(2) . . ?
N2 Yb1 O6 81.6(2) . . ?
O3 Yb1 O6 79.45(19) . . ?
O2 Yb1 O6 88.4(2) . . ?
O1 Yb1 O6 63.0(2) . . ?
N1 Yb1 C6 95.4(2) . . ?
N2 Yb1 C6 28.5(3) . . ?
O3 Yb1 C6 109.5(2) . . ?
O2 Yb1 C6 171.9(2) . . ?
O1 Yb1 C6 119.4(2) . . ?
O6 Yb1 C6 85.1(2) . . ?
N1 Yb1 C7 100.7(2) . . ?
N2 Yb1 C7 55.1(3) . . ?
O3 Yb1 C7 81.0(2) . . ?
O2 Yb1 C7 144.0(3) . . ?
O1 Yb1 C7 131.4(2) . . ?
O6 Yb1 C7 75.3(2) . . ?
C6 Yb1 C7 28.8(3) . . ?
N1 Yb1 C1 26.8(2) . . ?
N2 Yb1 C1 89.7(2) . . ?
O3 Yb1 C1 85.2(2) . . ?
O2 Yb1 C1 110.6(2) . . ?
O1 Yb1 C1 149.3(2) . . ?
O6 Yb1 C1 147.4(2) . . ?
C6 Yb1 C1 73.1(2) . . ?
C7 Yb1 C1 74.0(2) . . ?
N1 Yb1 Fe1 64.28(17) . . ?
N2 Yb1 Fe1 63.47(18) . . ?
O3 Yb1 Fe1 87.06(14) . . ?
O2 Yb1 Fe1 141.75(15) . . ?
O1 Yb1 Fe1 156.82(15) . . ?
O6 Yb1 Fe1 112.00(13) . . ?
C6 Yb1 Fe1 38.69(17) . . ?
C7 Yb1 Fe1 36.73(17) . . ?
C1 Yb1 Fe1 38.06(16) . . ?
C8 Fe1 C9 41.2(4) . . ?
C8 Fe1 C3 108.7(4) . . ?
C9 Fe1 C3 115.5(4) . . ?
C8 Fe1 C4 131.5(4) . . ?
C9 Fe1 C4 107.8(4) . . ?
C3 Fe1 C4 41.4(4) . . ?
C8 Fe1 C2 116.2(4) . . ?
C9 Fe1 C2 148.1(4) . . ?
C3 Fe1 C2 40.6(4) . . ?
C4 Fe1 C2 68.7(4) . . ?
C8 Fe1 C5 171.3(4) . . ?
C9 Fe1 C5 131.6(4) . . ?
C3 Fe1 C5 68.6(4) . . ?
C4 Fe1 C5 41.1(4) . . ?
C2 Fe1 C5 67.6(4) . . ?
C8 Fe1 C10 68.2(4) . . ?
C9 Fe1 C10 40.0(4) . . ?
C3 Fe1 C10 147.0(4) . . ?
C4 Fe1 C10 114.7(4) . . ?
C2 Fe1 C10 171.3(4) . . ?
C5 Fe1 C10 109.2(4) . . ?
C8 Fe1 C7 40.9(4) . . ?
C9 Fe1 C7 68.3(4) . . ?
C3 Fe1 C7 133.0(4) . . ?
C4 Fe1 C7 171.9(4) . . ?
C2 Fe1 C7 110.6(4) . . ?
C5 Fe1 C7 146.7(4) . . ?
C10 Fe1 C7 67.2(3) . . ?
C8 Fe1 C1 147.7(4) . . ?
C9 Fe1 C1 170.5(4) . . ?
C3 Fe1 C1 67.9(3) . . ?
C4 Fe1 C1 68.4(3) . . ?
C2 Fe1 C1 39.8(3) . . ?
C5 Fe1 C1 40.0(3) . . ?
C10 Fe1 C1 132.7(4) . . ?
C7 Fe1 C1 116.7(3) . . ?
C8 Fe1 C6 68.8(3) . . ?
C9 Fe1 C6 68.7(4) . . ?
C3 Fe1 C6 171.2(4) . . ?
C4 Fe1 C6 146.4(4) . . ?
C2 Fe1 C6 132.2(3) . . ?
C5 Fe1 C6 115.1(4) . . ?
C10 Fe1 C6 40.8(3) . . ?
C7 Fe1 C6 39.8(3) . . ?
C1 Fe1 C6 109.4(3) . . ?
C8 Fe1 Yb1 97.7(3) . . ?
C9 Fe1 Yb1 121.6(3) . . ?
C3 Fe1 Yb1 117.1(3) . . ?
C4 Fe1 Yb1 128.3(3) . . ?
C2 Fe1 Yb1 76.5(3) . . ?
C5 Fe1 Yb1 90.8(3) . . ?
C10 Fe1 Yb1 95.6(3) . . ?
C7 Fe1 Yb1 57.9(3) . . ?
C1 Fe1 Yb1 60.4(2) . . ?
C6 Fe1 Yb1 56.1(2) . . ?
N1 Si1 C12 108.1(4) . . ?
N1 Si1 C11 114.3(4) . . ?
C12 Si1 C11 105.7(5) . . ?
N1 Si1 C13 114.2(4) . . ?
C12 Si1 C13 108.0(5) . . ?
C11 Si1 C13 106.1(5) . . ?
N2 Si2 C18 107.8(5) . . ?
N2 Si2 C17 116.3(5) . . ?
C18 Si2 C17 103.6(6) . . ?
N2 Si2 C19 111.3(4) . . ?
C18 Si2 C19 108.8(5) . . ?
C17 Si2 C19 108.7(5) . . ?
C23 O1 C34 117.1(9) . . ?
C23 O1 Yb1 111.0(6) . . ?
C34 O1 Yb1 116.1(6) . . ?
C25 O2 C24 114.0(8) . . ?
C25 O2 Yb1 117.7(5) . . ?
C24 O2 Yb1 124.3(6) . . ?
C26 O3 C27 112.5(7) . . ?
C26 O3 Yb1 105.8(5) . . ?
C27 O3 Yb1 129.2(5) . . ?
C29 O4 C28 116.3(7) . . ?
C30 O5 C31 113.1(7) . . ?
C33 O6 C32 114.7(7) . . ?
C33 O6 Yb1 110.3(5) . . ?
C32 O6 Yb1 130.0(5) . . ?
C1 N1 Si1 119.0(5) . . ?
C1 N1 Yb1 103.5(5) . . ?
Si1 N1 Yb1 136.0(4) . . ?
C6 N2 Si2 126.5(6) . . ?
C6 N2 Yb1 95.9(5) . . ?
Si2 N2 Yb1 127.0(4) . . ?
N1 C1 C2 127.1(8) . . ?
N1 C1 C5 127.5(9) . . ?
C2 C1 C5 105.3(8) . . ?
N1 C1 Fe1 129.4(5) . . ?
C2 C1 Fe1 66.5(5) . . ?
C5 C1 Fe1 66.5(5) . . ?
N1 C1 Yb1 49.7(4) . . ?
C2 C1 Yb1 100.4(5) . . ?
C5 C1 Yb1 125.3(6) . . ?
Fe1 C1 Yb1 81.5(2) . . ?
C3 C2 C1 110.1(8) . . ?
C3 C2 Fe1 68.8(5) . . ?
C1 C2 Fe1 73.7(5) . . ?
C3 C2 H2 125.0 . . ?
C1 C2 H2 125.0 . . ?
Fe1 C2 H2 124.1 . . ?
C2 C3 C4 108.0(8) . . ?
C2 C3 Fe1 70.7(5) . . ?
C4 C3 Fe1 69.5(5) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 125.4 . . ?
C5 C4 C3 106.7(8) . . ?
C5 C4 Fe1 70.2(5) . . ?
C3 C4 Fe1 69.1(5) . . ?
C5 C4 H4 126.7 . . ?
C3 C4 H4 126.7 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 109.7(9) . . ?
C4 C5 Fe1 68.7(5) . . ?
C1 C5 Fe1 73.5(5) . . ?
C4 C5 H5 125.1 . . ?
C1 C5 H5 125.1 . . ?
Fe1 C5 H5 124.3 . . ?
N2 C6 C7 125.2(7) . . ?
N2 C6 C10 131.6(8) . . ?
C7 C6 C10 103.1(8) . . ?
N2 C6 Fe1 127.9(6) . . ?
C7 C6 Fe1 66.6(5) . . ?
C10 C6 Fe1 66.1(5) . . ?
N2 C6 Yb1 55.7(4) . . ?
C7 C6 Yb1 77.9(5) . . ?
C10 C6 Yb1 147.1(5) . . ?
Fe1 C6 Yb1 85.2(3) . . ?
C8 C7 C6 110.9(8) . . ?
C8 C7 Fe1 67.9(5) . . ?
C6 C7 Fe1 73.6(5) . . ?
C8 C7 Yb1 149.3(6) . . ?
C6 C7 Yb1 73.3(5) . . ?
Fe1 C7 Yb1 85.3(3) . . ?
C8 C7 H7 124.6 . . ?
C6 C7 H7 124.6 . . ?
Fe1 C7 H7 125.5 . . ?
Yb1 C7 H7 59.7 . . ?
C9 C8 C7 107.0(9) . . ?
C9 C8 Fe1 69.5(5) . . ?
C7 C8 Fe1 71.2(5) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
Fe1 C8 H8 124.5 . . ?
C10 C9 C8 108.4(8) . . ?
C10 C9 Fe1 71.5(5) . . ?
C8 C9 Fe1 69.3(5) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 125.0 . . ?
C9 C10 C6 110.5(8) . . ?
C9 C10 Fe1 68.5(5) . . ?
C6 C10 Fe1 73.1(5) . . ?
C9 C10 H10 124.8 . . ?
C6 C10 H10 124.8 . . ?
Fe1 C10 H10 125.2 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 107.8(9) . . ?
C15 C13 C16 110.3(9) . . ?
C14 C13 C16 108.4(10) . . ?
C15 C13 Si1 110.8(8) . . ?
C14 C13 Si1 110.2(7) . . ?
C16 C13 Si1 109.3(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22B C19 C21B 111(2) . . ?
C20A C19 C22A 111.0(17) . . ?
C22B C19 C20B 108(2) . . ?
C21B C19 C20B 109.0(15) . . ?
C20A C19 C21A 110.0(12) . . ?
C22A C19 C21A 109.8(15) . . ?
C20A C19 Si2 109.1(11) . . ?
C22B C19 Si2 112(3) . . ?
C21B C19 Si2 114(2) . . ?
C22A C19 Si2 111(2) . . ?
C20B C19 Si2 101.5(15) . . ?
C21A C19 Si2 106.1(15) . . ?
C19 C20A H20A 109.5 . . ?
C19 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19 C21A H21A 109.5 . . ?
C19 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19 C22A H22A 109.5 . . ?
C19 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19 C20B H20D 109.5 . . ?
C19 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19 C21B H21D 109.5 . . ?
C19 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19 C22B H22D 109.5 . . ?
C19 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O1 C23 C24 110.2(10) . . ?
O1 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
O1 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O2 C24 C23 108.0(9) . . ?
O2 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O2 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O2 C25 C26 107.5(8) . . ?
O2 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
O2 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
O3 C26 C25 110.5(8) . . ?
O3 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
O3 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
O3 C27 C28 109.0(7) . . ?
O3 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
O3 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O4 C28 C27 108.3(7) . . ?
O4 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O4 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O4 C29 C30 114.0(8) . . ?
O4 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
O4 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.6 . . ?
O5 C30 C29 109.5(8) . . ?
O5 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
O5 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O5 C31 C32 108.1(7) . . ?
O5 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
O5 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O6 C32 C31 111.5(8) . . ?
O6 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
O6 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
O6 C33 C34 110.7(9) . . ?
O6 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
O1 C34 C33 111.9(9) . . ?
O1 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
O1 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
N3 Yb2 N4 100.8(2) . . ?
N3 Yb2 O12 135.4(2) . . ?
N4 Yb2 O12 92.0(2) . . ?
N3 Yb2 O7 156.1(2) . . ?
N4 Yb2 O7 89.6(2) . . ?
O12 Yb2 O7 64.6(2) . . ?
N3 Yb2 O8 95.4(2) . . ?
N4 Yb2 O8 124.9(3) . . ?
O12 Yb2 O8 111.6(2) . . ?
O7 Yb2 O8 61.3(2) . . ?
N3 Yb2 O9 82.7(2) . . ?
N4 Yb2 O9 170.8(2) . . ?
O12 Yb2 O9 79.7(2) . . ?
O7 Yb2 O9 90.3(2) . . ?
O8 Yb2 O9 62.7(2) . . ?
N3 Yb2 C35 27.7(3) . . ?
N4 Yb2 C35 93.8(2) . . ?
O12 Yb2 C35 109.9(2) . . ?
O7 Yb2 C35 173.6(3) . . ?
O8 Yb2 C35 120.4(2) . . ?
O9 Yb2 C35 85.5(2) . . ?
N3 Yb2 C39 54.3(3) . . ?
N4 Yb2 C39 99.3(2) . . ?
O12 Yb2 C39 81.6(2) . . ?
O7 Yb2 C39 145.4(2) . . ?
O8 Yb2 C39 131.9(2) . . ?
O9 Yb2 C39 75.8(2) . . ?
C35 Yb2 C39 28.5(3) . . ?
N3 Yb2 C40 87.3(2) . . ?
N4 Yb2 C40 26.5(2) . . ?
O12 Yb2 C40 85.8(2) . . ?
O7 Yb2 C40 109.9(2) . . ?
O8 Yb2 C40 150.0(2) . . ?
O9 Yb2 C40 147.0(2) . . ?
C35 Yb2 C40 71.8(2) . . ?
C39 Yb2 C40 72.9(2) . . ?
N3 Yb2 Fe2 61.83(17) . . ?
N4 Yb2 Fe2 63.40(18) . . ?
O12 Yb2 Fe2 87.70(14) . . ?
O7 Yb2 Fe2 141.13(15) . . ?
O8 Yb2 Fe2 157.25(17) . . ?
O9 Yb2 Fe2 111.92(14) . . ?
C35 Yb2 Fe2 38.01(17) . . ?
C39 Yb2 Fe2 36.15(16) . . ?
C40 Yb2 Fe2 37.45(17) . . ?
C43 Fe2 C38 108.7(4) . . ?
C43 Fe2 C42 40.5(4) . . ?
C38 Fe2 C42 131.6(4) . . ?
C43 Fe2 C44 40.1(3) . . ?
C38 Fe2 C44 116.5(4) . . ?
C42 Fe2 C44 67.3(4) . . ?
C43 Fe2 C37 115.7(4) . . ?
C38 Fe2 C37 41.6(4) . . ?
C42 Fe2 C37 108.2(4) . . ?
C44 Fe2 C37 148.4(4) . . ?
C43 Fe2 C36 147.9(4) . . ?
C38 Fe2 C36 69.0(4) . . ?
C42 Fe2 C36 115.8(4) . . ?
C44 Fe2 C36 170.3(4) . . ?
C37 Fe2 C36 40.8(4) . . ?
C43 Fe2 C39 132.5(4) . . ?
C38 Fe2 C39 40.6(4) . . ?
C42 Fe2 C39 171.1(4) . . ?
C44 Fe2 C39 110.8(4) . . ?
C37 Fe2 C39 68.5(4) . . ?
C36 Fe2 C39 67.6(4) . . ?
C43 Fe2 C41 68.5(4) . . ?
C38 Fe2 C41 170.6(4) . . ?
C42 Fe2 C41 40.7(4) . . ?
C44 Fe2 C41 67.7(4) . . ?
C37 Fe2 C41 130.5(4) . . ?
C36 Fe2 C41 108.2(4) . . ?
C39 Fe2 C41 147.6(4) . . ?
C43 Fe2 C40 68.3(4) . . ?
C38 Fe2 C40 148.1(4) . . ?
C42 Fe2 C40 67.9(3) . . ?
C44 Fe2 C40 40.4(4) . . ?
C37 Fe2 C40 169.5(4) . . ?
C36 Fe2 C40 130.9(4) . . ?
C39 Fe2 C40 116.7(4) . . ?
C41 Fe2 C40 40.3(3) . . ?
C43 Fe2 C35 171.0(4) . . ?
C38 Fe2 C35 68.8(4) . . ?
C42 Fe2 C35 147.4(4) . . ?
C44 Fe2 C35 132.5(4) . . ?
C37 Fe2 C35 68.6(4) . . ?
C36 Fe2 C35 40.3(4) . . ?
C39 Fe2 C35 40.2(4) . . ?
C41 Fe2 C35 115.4(4) . . ?
C40 Fe2 C35 108.9(4) . . ?
C43 Fe2 Yb2 116.7(3) . . ?
C38 Fe2 Yb2 97.9(3) . . ?
C42 Fe2 Yb2 127.6(3) . . ?
C44 Fe2 Yb2 76.6(3) . . ?
C37 Fe2 Yb2 121.9(3) . . ?
C36 Fe2 Yb2 95.0(3) . . ?
C39 Fe2 Yb2 58.3(3) . . ?
C41 Fe2 Yb2 91.3(3) . . ?
C40 Fe2 Yb2 60.0(2) . . ?
C35 Fe2 Yb2 56.3(3) . . ?
N3 Si3 C46 107.3(4) . . ?
N3 Si3 C45 115.5(5) . . ?
C46 Si3 C45 104.9(6) . . ?
N3 Si3 C47 112.6(4) . . ?
C46 Si3 C47 108.0(5) . . ?
C45 Si3 C47 108.0(5) . . ?
N4 Si4 C52 108.7(4) . . ?
N4 Si4 C51 113.9(4) . . ?
C52 Si4 C51 104.5(5) . . ?
N4 Si4 C53 112.9(4) . . ?
C52 Si4 C53 109.0(5) . . ?
C51 Si4 C53 107.4(5) . . ?
C57 O7 C68 111.4(8) . . ?
C57 O7 Yb2 124.6(6) . . ?
C68 O7 Yb2 117.6(5) . . ?
C59A O8 C58 108.0(19) . . ?
C58 O8 C59B 124(2) . . ?
C59A O8 Yb2 122(2) . . ?
C58 O8 Yb2 111.3(6) . . ?
C59B O8 Yb2 113(2) . . ?
C60A O9 C61 108(2) . . ?
C60B O9 C61 124(2) . . ?
C60A O9 Yb2 115(2) . . ?
C60B O9 Yb2 104(2) . . ?
C61 O9 Yb2 129.3(5) . . ?
C62 O10 C63 113.0(7) . . ?
C64 O11 C65 115.2(7) . . ?
C67 O12 C66 114.3(7) . . ?
C67 O12 Yb2 106.3(5) . . ?
C66 O12 Yb2 128.9(5) . . ?
C35 N3 Si3 127.9(6) . . ?
C35 N3 Yb2 98.5(5) . . ?
Si3 N3 Yb2 125.4(4) . . ?
C40 N4 Si4 118.8(5) . . ?
C40 N4 Yb2 104.4(5) . . ?
Si4 N4 Yb2 136.0(4) . . ?
N3 C35 C39 125.0(8) . . ?
N3 C35 C36 130.4(9) . . ?
C39 C35 C36 104.4(9) . . ?
N3 C35 Fe2 126.1(7) . . ?
C39 C35 Fe2 66.6(5) . . ?
C36 C35 Fe2 66.5(5) . . ?
N3 C35 Yb2 53.8(4) . . ?
C39 C35 Yb2 78.4(5) . . ?
C36 C35 Yb2 147.1(6) . . ?
Fe2 C35 Yb2 85.7(3) . . ?
C37 C36 C35 110.2(9) . . ?
C37 C36 Fe2 68.8(6) . . ?
C35 C36 Fe2 73.2(5) . . ?
C37 C36 H36 124.9 . . ?
C35 C36 H36 124.9 . . ?
Fe2 C36 H36 124.6 . . ?
C36 C37 C38 107.3(8) . . ?
C36 C37 Fe2 70.4(5) . . ?
C38 C37 Fe2 68.8(5) . . ?
C36 C37 H37 126.3 . . ?
C38 C37 H37 126.3 . . ?
Fe2 C37 H37 126.0 . . ?
C39 C38 C37 107.3(9) . . ?
C39 C38 Fe2 70.9(5) . . ?
C37 C38 Fe2 69.5(5) . . ?
C39 C38 H38 126.4 . . ?
C37 C38 H38 126.4 . . ?
Fe2 C38 H38 124.8 . . ?
C38 C39 C35 110.7(8) . . ?
C38 C39 Fe2 68.5(5) . . ?
C35 C39 Fe2 73.2(5) . . ?
C38 C39 Yb2 150.3(6) . . ?
C35 C39 Yb2 73.1(6) . . ?
Fe2 C39 Yb2 85.5(3) . . ?
C38 C39 H39 124.6 . . ?
C35 C39 H39 124.6 . . ?
Fe2 C39 H39 125.2 . . ?
Yb2 C39 H39 59.5 . . ?
N4 C40 C44 127.6(8) . . ?
N4 C40 C41 128.3(9) . . ?
C44 C40 C41 104.2(8) . . ?
N4 C40 Fe2 129.8(6) . . ?
C44 C40 Fe2 66.1(5) . . ?
C41 C40 Fe2 67.1(5) . . ?
N4 C40 Yb2 49.1(4) . . ?
C44 C40 Yb2 100.9(5) . . ?
C41 C40 Yb2 127.4(6) . . ?
Fe2 C40 Yb2 82.6(3) . . ?
C42 C41 C40 108.4(9) . . ?
C42 C41 Fe2 68.5(5) . . ?
C40 C41 Fe2 72.6(5) . . ?
C42 C41 H41 125.8 . . ?
C40 C41 H41 125.8 . . ?
Fe2 C41 H41 124.8 . . ?
C43 C42 C41 109.0(8) . . ?
C43 C42 Fe2 69.5(5) . . ?
C41 C42 Fe2 70.9(5) . . ?
C43 C42 H42 125.5 . . ?
C41 C42 H42 125.5 . . ?
Fe2 C42 H42 125.7 . . ?
C44 C43 C42 107.4(9) . . ?
C44 C43 Fe2 70.5(5) . . ?
C42 C43 Fe2 70.0(5) . . ?
C44 C43 H43 126.3 . . ?
C42 C43 H43 126.3 . . ?
Fe2 C43 H43 124.8 . . ?
C43 C44 C40 111.0(9) . . ?
C43 C44 Fe2 69.4(5) . . ?
C40 C44 Fe2 73.4(5) . . ?
C43 C44 H44 124.5 . . ?
C40 C44 H44 124.5 . . ?
Fe2 C44 H44 124.2 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C49 108.4(10) . . ?
C48 C47 C50 109.3(10) . . ?
C49 C47 C50 108.2(9) . . ?
C48 C47 Si3 110.3(7) . . ?
C49 C47 Si3 112.8(8) . . ?
C50 C47 Si3 107.9(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C55 C53 C54 108.8(9) . . ?
C55 C53 C56 108.8(10) . . ?
C54 C53 C56 107.4(9) . . ?
C55 C53 Si4 111.5(7) . . ?
C54 C53 Si4 109.8(7) . . ?
C56 C53 Si4 110.5(7) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O7 C57 C58 105.9(9) . . ?
O7 C57 H57A 110.6 . . ?
C58 C57 H57A 110.6 . . ?
O7 C57 H57B 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.7 . . ?
O8 C58 C57 112.2(10) . . ?
O8 C58 H58A 109.2 . . ?
C57 C58 H58A 109.2 . . ?
O8 C58 H58B 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
O9 C61 C62 112.1(8) . . ?
O9 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
O9 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
O10 C62 C61 108.8(8) . . ?
O10 C62 H62A 109.9 . . ?
C61 C62 H62A 109.9 . . ?
O10 C62 H62B 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
O10 C63 C64 108.1(8) . . ?
O10 C63 H63A 110.1 . . ?
C64 C63 H63A 110.1 . . ?
O10 C63 H63B 110.1 . . ?
C64 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
O11 C64 C63 114.2(9) . . ?
O11 C64 H64A 108.7 . . ?
C63 C64 H64A 108.7 . . ?
O11 C64 H64B 108.7 . . ?
C63 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
O11 C65 C66 109.9(7) . . ?
O11 C65 H65A 109.7 . . ?
C66 C65 H65A 109.7 . . ?
O11 C65 H65B 109.7 . . ?
C66 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
O12 C66 C65 110.8(7) . . ?
O12 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
O12 C67 C68 109.9(7) . . ?
O12 C67 H67A 109.7 . . ?
C68 C67 H67A 109.7 . . ?
O12 C67 H67B 109.7 . . ?
C68 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
O7 C68 C67 105.5(7) . . ?
O7 C68 H68A 110.6 . . ?
C67 C68 H68A 110.6 . . ?
O7 C68 H68B 110.6 . . ?
C67 C68 H68B 110.6 . . ?
H68A C68 H68B 108.8 . . ?
O8 C59A C60A 114(4) . . ?
O8 C59A H59A 108.8 . . ?
C60A C59A H59A 108.8 . . ?
O8 C59A H59B 108.8 . . ?
C60A C59A H59B 108.8 . . ?
H59A C59A H59B 107.7 . . ?
O9 C60A C59A 119(4) . . ?
O9 C60A H60A 107.5 . . ?
C59A C60A H60A 107.5 . . ?
O9 C60A H60B 107.5 . . ?
C59A C60A H60B 107.5 . . ?
H60A C60A H60B 107.0 . . ?
O8 C59B C60B 104(4) . . ?
O8 C59B H59C 110.9 . . ?
C60B C59B H59C 110.9 . . ?
O8 C59B H59D 110.9 . . ?
C60B C59B H59D 110.9 . . ?
H59C C59B H59D 108.9 . . ?
O9 C60B C59B 100(4) . . ?
O9 C60B H60C 111.7 . . ?
C59B C60B H60C 111.7 . . ?
O9 C60B H60D 111.7 . . ?
C59B C60B H60D 111.7 . . ?
H60C C60B H60D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 Si1 N1 C1 175.8(7) . . . . ?
C11 Si1 N1 C1 -66.8(8) . . . . ?
C13 Si1 N1 C1 55.6(8) . . . . ?
C12 Si1 N1 Yb1 -20.5(7) . . . . ?
C11 Si1 N1 Yb1 96.9(6) . . . . ?
C13 Si1 N1 Yb1 -140.7(6) . . . . ?
C18 Si2 N2 C6 150.3(8) . . . . ?
C17 Si2 N2 C6 34.6(10) . . . . ?
C19 Si2 N2 C6 -90.6(8) . . . . ?
C18 Si2 N2 Yb1 14.5(7) . . . . ?
C17 Si2 N2 Yb1 -101.2(6) . . . . ?
C19 Si2 N2 Yb1 133.6(5) . . . . ?
Si1 N1 C1 C2 -121.8(8) . . . . ?
Yb1 N1 C1 C2 69.8(9) . . . . ?
Si1 N1 C1 C5 60.7(10) . . . . ?
Yb1 N1 C1 C5 -107.7(8) . . . . ?
Si1 N1 C1 Fe1 149.6(5) . . . . ?
Yb1 N1 C1 Fe1 -18.8(8) . . . . ?
Si1 N1 C1 Yb1 168.4(8) . . . . ?
N1 C1 C2 C3 177.9(7) . . . . ?
C5 C1 C2 C3 -4.1(9) . . . . ?
Fe1 C1 C2 C3 -59.4(6) . . . . ?
Yb1 C1 C2 C3 -135.4(6) . . . . ?
N1 C1 C2 Fe1 -122.6(8) . . . . ?
C5 C1 C2 Fe1 55.3(6) . . . . ?
Yb1 C1 C2 Fe1 -75.9(3) . . . . ?
C1 C2 C3 C4 2.7(10) . . . . ?
Fe1 C2 C3 C4 -59.8(6) . . . . ?
C1 C2 C3 Fe1 62.4(6) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
Fe1 C3 C4 C5 -60.5(6) . . . . ?
C2 C3 C4 Fe1 60.5(6) . . . . ?
C3 C4 C5 C1 -2.6(10) . . . . ?
Fe1 C4 C5 C1 -62.3(6) . . . . ?
C3 C4 C5 Fe1 59.8(6) . . . . ?
N1 C1 C5 C4 -178.0(7) . . . . ?
C2 C1 C5 C4 4.1(10) . . . . ?
Fe1 C1 C5 C4 59.4(6) . . . . ?
Yb1 C1 C5 C4 119.1(7) . . . . ?
N1 C1 C5 Fe1 122.6(8) . . . . ?
C2 C1 C5 Fe1 -55.3(6) . . . . ?
Yb1 C1 C5 Fe1 59.7(6) . . . . ?
Si2 N2 C6 C7 176.6(6) . . . . ?
Yb1 N2 C6 C7 -37.5(9) . . . . ?
Si2 N2 C6 C10 -7.0(14) . . . . ?
Yb1 N2 C6 C10 138.9(8) . . . . ?
Si2 N2 C6 Fe1 -97.3(9) . . . . ?
Yb1 N2 C6 Fe1 48.7(7) . . . . ?
Si2 N2 C6 Yb1 -145.9(8) . . . . ?
N2 C6 C7 C8 178.7(8) . . . . ?
C10 C6 C7 C8 1.5(9) . . . . ?
Fe1 C6 C7 C8 57.8(6) . . . . ?
Yb1 C6 C7 C8 147.8(6) . . . . ?
N2 C6 C7 Fe1 120.9(8) . . . . ?
C10 C6 C7 Fe1 -56.3(5) . . . . ?
Yb1 C6 C7 Fe1 90.0(2) . . . . ?
N2 C6 C7 Yb1 30.9(7) . . . . ?
C10 C6 C7 Yb1 -146.3(6) . . . . ?
Fe1 C6 C7 Yb1 -90.0(2) . . . . ?
C6 C7 C8 C9 -0.7(9) . . . . ?
Fe1 C7 C8 C9 60.5(6) . . . . ?
Yb1 C7 C8 C9 91.6(14) . . . . ?
C6 C7 C8 Fe1 -61.2(6) . . . . ?
Yb1 C7 C8 Fe1 31.1(12) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
Fe1 C8 C9 C10 61.1(6) . . . . ?
C7 C8 C9 Fe1 -61.7(6) . . . . ?
C8 C9 C10 C6 1.5(10) . . . . ?
Fe1 C9 C10 C6 61.3(6) . . . . ?
C8 C9 C10 Fe1 -59.7(6) . . . . ?
N2 C6 C10 C9 -178.8(8) . . . . ?
C7 C6 C10 C9 -1.8(9) . . . . ?
Fe1 C6 C10 C9 -58.5(6) . . . . ?
Yb1 C6 C10 C9 -89.8(12) . . . . ?
N2 C6 C10 Fe1 -120.4(9) . . . . ?
C7 C6 C10 Fe1 56.6(5) . . . . ?
Yb1 C6 C10 Fe1 -31.3(11) . . . . ?
C34 O1 C23 C24 -79.7(12) . . . . ?
Yb1 O1 C23 C24 56.8(10) . . . . ?
C25 O2 C24 C23 174.5(9) . . . . ?
Yb1 O2 C24 C23 17.5(12) . . . . ?
O1 C23 C24 O2 -48.2(12) . . . . ?
C24 O2 C25 C26 -177.4(8) . . . . ?
Yb1 O2 C25 C26 -18.8(10) . . . . ?
C27 O3 C26 C25 80.6(10) . . . . ?
Yb1 O3 C26 C25 -65.4(8) . . . . ?
O2 C25 C26 O3 56.4(10) . . . . ?
C26 O3 C27 C28 114.2(8) . . . . ?
Yb1 O3 C27 C28 -109.8(7) . . . . ?
C29 O4 C28 C27 -108.6(9) . . . . ?
O3 C27 C28 O4 179.6(6) . . . . ?
C28 O4 C29 C30 83.8(11) . . . . ?
C31 O5 C30 C29 177.3(8) . . . . ?
O4 C29 C30 O5 -73.4(11) . . . . ?
C30 O5 C31 C32 -169.7(8) . . . . ?
C33 O6 C32 C31 80.6(10) . . . . ?
Yb1 O6 C32 C31 -127.5(7) . . . . ?
O5 C31 C32 O6 64.2(10) . . . . ?
C32 O6 C33 C34 100.7(10) . . . . ?
Yb1 O6 C33 C34 -56.7(10) . . . . ?
C23 O1 C34 C33 106.4(12) . . . . ?
Yb1 O1 C34 C33 -28.0(13) . . . . ?
O6 C33 C34 O1 57.5(14) . . . . ?
C46 Si3 N3 C35 -159.0(8) . . . . ?
C45 Si3 N3 C35 -42.4(9) . . . . ?
C47 Si3 N3 C35 82.3(8) . . . . ?
C46 Si3 N3 Yb2 -17.4(6) . . . . ?
C45 Si3 N3 Yb2 99.2(6) . . . . ?
C47 Si3 N3 Yb2 -136.1(5) . . . . ?
C52 Si4 N4 C40 -174.5(7) . . . . ?
C51 Si4 N4 C40 69.6(8) . . . . ?
C53 Si4 N4 C40 -53.3(8) . . . . ?
C52 Si4 N4 Yb2 17.7(7) . . . . ?
C51 Si4 N4 Yb2 -98.3(6) . . . . ?
C53 Si4 N4 Yb2 138.8(6) . . . . ?
Si3 N3 C35 C39 -175.6(6) . . . . ?
Yb2 N3 C35 C39 35.2(9) . . . . ?
Si3 N3 C35 C36 11.2(14) . . . . ?
Yb2 N3 C35 C36 -138.0(9) . . . . ?
Si3 N3 C35 Fe2 99.6(8) . . . . ?
Yb2 N3 C35 Fe2 -49.6(7) . . . . ?
Si3 N3 C35 Yb2 149.2(8) . . . . ?
N3 C35 C36 C37 177.4(9) . . . . ?
C39 C35 C36 C37 3.1(10) . . . . ?
Fe2 C35 C36 C37 59.1(7) . . . . ?
Yb2 C35 C36 C37 93.9(14) . . . . ?
N3 C35 C36 Fe2 118.3(10) . . . . ?
C39 C35 C36 Fe2 -56.0(6) . . . . ?
Yb2 C35 C36 Fe2 34.7(12) . . . . ?
C35 C36 C37 C38 -2.7(11) . . . . ?
Fe2 C36 C37 C38 59.2(6) . . . . ?
C35 C36 C37 Fe2 -61.8(7) . . . . ?
C36 C37 C38 C39 1.0(10) . . . . ?
Fe2 C37 C38 C39 61.2(6) . . . . ?
C36 C37 C38 Fe2 -60.1(6) . . . . ?
C37 C38 C39 C35 0.9(10) . . . . ?
Fe2 C38 C39 C35 61.2(6) . . . . ?
C37 C38 C39 Fe2 -60.3(6) . . . . ?
C37 C38 C39 Yb2 -91.1(15) . . . . ?
Fe2 C38 C39 Yb2 -30.7(13) . . . . ?
N3 C35 C39 C38 -177.1(8) . . . . ?
C36 C35 C39 C38 -2.5(10) . . . . ?
Fe2 C35 C39 C38 -58.4(6) . . . . ?
Yb2 C35 C39 C38 -148.8(6) . . . . ?
N3 C35 C39 Fe2 -118.7(9) . . . . ?
C36 C35 C39 Fe2 55.9(6) . . . . ?
Yb2 C35 C39 Fe2 -90.4(2) . . . . ?
N3 C35 C39 Yb2 -28.4(8) . . . . ?
C36 C35 C39 Yb2 146.3(7) . . . . ?
Fe2 C35 C39 Yb2 90.4(2) . . . . ?
Si4 N4 C40 C44 119.2(8) . . . . ?
Yb2 N4 C40 C44 -69.5(9) . . . . ?
Si4 N4 C40 C41 -61.4(11) . . . . ?
Yb2 N4 C40 C41 109.9(9) . . . . ?
Si4 N4 C40 Fe2 -152.1(5) . . . . ?
Yb2 N4 C40 Fe2 19.2(9) . . . . ?
Si4 N4 C40 Yb2 -171.3(8) . . . . ?
N4 C40 C41 C42 177.2(8) . . . . ?
C44 C40 C41 C42 -3.3(10) . . . . ?
Fe2 C40 C41 C42 -59.3(6) . . . . ?
Yb2 C40 C41 C42 -119.3(7) . . . . ?
N4 C40 C41 Fe2 -123.5(9) . . . . ?
C44 C40 C41 Fe2 56.0(6) . . . . ?
Yb2 C40 C41 Fe2 -60.0(6) . . . . ?
C40 C41 C42 C43 2.6(10) . . . . ?
Fe2 C41 C42 C43 -59.3(6) . . . . ?
C40 C41 C42 Fe2 61.9(6) . . . . ?
C41 C42 C43 C44 -0.8(10) . . . . ?
Fe2 C42 C43 C44 -60.9(6) . . . . ?
C41 C42 C43 Fe2 60.1(6) . . . . ?
C42 C43 C44 C40 -1.4(10) . . . . ?
Fe2 C43 C44 C40 -62.0(6) . . . . ?
C42 C43 C44 Fe2 60.5(6) . . . . ?
N4 C40 C44 C43 -177.6(8) . . . . ?
C41 C40 C44 C43 2.9(10) . . . . ?
Fe2 C40 C44 C43 59.6(6) . . . . ?
Yb2 C40 C44 C43 136.3(6) . . . . ?
N4 C40 C44 Fe2 122.8(8) . . . . ?
C41 C40 C44 Fe2 -56.6(6) . . . . ?
Yb2 C40 C44 Fe2 76.7(3) . . . . ?
N3 Si3 C47 C48 59.2(9) . . . . ?
C46 Si3 C47 C48 -59.1(10) . . . . ?
C45 Si3 C47 C48 -172.0(9) . . . . ?
N3 Si3 C47 C49 -179.4(8) . . . . ?
C46 Si3 C47 C49 62.2(9) . . . . ?
C45 Si3 C47 C49 -50.7(10) . . . . ?
N3 Si3 C47 C50 -60.1(9) . . . . ?
C46 Si3 C47 C50 -178.4(8) . . . . ?
C45 Si3 C47 C50 68.7(9) . . . . ?
C68 O7 C57 C58 -170.9(9) . . . . ?
Yb2 O7 C57 C58 -19.6(13) . . . . ?
C59A O8 C58 C57 80(3) . . . . ?
C59B O8 C58 C57 84(3) . . . . ?
Yb2 O8 C58 C57 -56.6(10) . . . . ?
O7 C57 C58 O8 49.2(13) . . . . ?
C60A O9 C61 C62 -86(3) . . . . ?
C60B O9 C61 C62 -77(3) . . . . ?
Yb2 O9 C61 C62 126.0(7) . . . . ?
C63 O10 C62 C61 167.7(8) . . . . ?
O9 C61 C62 O10 -63.1(10) . . . . ?
C62 O10 C63 C64 -179.6(8) . . . . ?
C65 O11 C64 C63 -83.6(11) . . . . ?
O10 C63 C64 O11 75.4(11) . . . . ?
C64 O11 C65 C66 107.8(9) . . . . ?
C67 O12 C66 C65 -110.8(8) . . . . ?
Yb2 O12 C66 C65 109.6(8) . . . . ?
O11 C65 C66 O12 178.4(7) . . . . ?
C66 O12 C67 C68 -80.9(9) . . . . ?
Yb2 O12 C67 C68 67.3(7) . . . . ?
C57 O7 C68 C67 174.3(8) . . . . ?
Yb2 O7 C68 C67 20.9(9) . . . . ?
O12 C67 C68 O7 -58.5(9) . . . . ?
C58 O8 C59A C60A -128(3) . . . . ?
Yb2 O8 C59A C60A 4(5) . . . . ?
C61 O9 C60A C59A -122(4) . . . . ?
Yb2 O9 C60A C59A 31(4) . . . . ?
O8 C59A C60A O9 -24(5) . . . . ?
C58 O8 C59B C60B -94(3) . . . . ?
Yb2 O8 C59B C60B 46(3) . . . . ?
C61 O9 C60B C59B -91(3) . . . . ?
Yb2 O9 C60B C59B 71(3) . . . . ?
O8 C59B C60B O9 -80(3) . . . . ?

_refine_diff_density_max         1.430
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.117


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
