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

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

data_11
_database_code_depnum_ccdc_archive 'CCDC 2338912'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_vrf_PLAT084_11                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The best available crystal was a thin plate of low reflective power.
;
_vrf_PLAT911_11                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       1220 Report
RESPONSE: The best available crystal was a thin plate of low reflective power.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H146 Ca2 N2'
_chemical_formula_sum            'C110 H146 Ca2 N2'
_chemical_formula_weight         1576.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.826(3)
_cell_length_b                   16.462(3)
_cell_length_c                   21.841(4)
_cell_angle_alpha                84.70(3)
_cell_angle_beta                 75.62(3)
_cell_angle_gamma                84.29(3)
_cell_volume                     5471(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4321
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1737 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.6885.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_av_unetI/netI     0.2390
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42160
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.896
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7482
_reflns_number_total             18045
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0039(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         18045
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.2303
_refine_ls_R_factor_gt           0.1386
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1939P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3292
_refine_ls_wR_factor_ref         0.3826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24A-C23A \\sim C24"-C23A
 with sigma of 0.02
 C30A-C27A \\sim C27"-C30"
 with sigma of 0.02
 C26A-C23A \\sim C26"-C23A
 with sigma of 0.02
 C25A-C23A \\sim C25"-C23A
 with sigma of 0.02
 C28"-C27" \\sim C27A-C28A
 with sigma of 0.02
 C29A-C27A \\sim C27"-C29"
 with sigma of 0.02
 C31-C9 \\sim C31'-C9
 with sigma of 0.02
 C31-C32 \\sim C32'-C31'
 with sigma of 0.02
 C31-C34 \\sim C33'-C31'
 with sigma of 0.02
 C33-C31 \\sim C34'-C31'
 with sigma of 0.02
 C48-C45 \\sim C48'-C45
 with sigma of 0.02
 C46-C45 \\sim C46'-C45
 with sigma of 0.02
 C47-C45 \\sim C47'-C45
 with sigma of 0.02
 Ca2-H \\sim Ca1-HA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C24A) \\sim Ueq, Uanis(C24") \\sim Ueq, Uanis(C26") \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C25") \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C34') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C29A)
\\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30A) = Uanis(C30")
Uanis(C26") = Uanis(C26A)
Uanis(C25A) = Uanis(C25")
Uanis(C24") = Uanis(C24A)
Uanis(C27A) = Uanis(C27")
Uanis(C29A) = Uanis(C29")
Uanis(C28") = Uanis(C28A)
Uanis(C31) = Uanis(C31')
Uanis(C34) = Uanis(C33')
Uanis(C32') = Uanis(C32)
Uanis(C33) = Uanis(C34')
Uanis(C47) = Uanis(C47')
Uanis(C48) = Uanis(C48')
Uanis(C46) = Uanis(C46')
4. Others
 Sof(C24")=Sof(H24G)=Sof(H24H)=Sof(H24I)=Sof(C25")=Sof(H25G)=Sof(H25H)=
 Sof(H25I)=Sof(C26")=Sof(H26G)=Sof(H26H)=Sof(H26I)=1-FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=FVAR(1)
 Sof(C27")=Sof(C28")=Sof(H28G)=Sof(H28H)=Sof(H28I)=Sof(C29")=Sof(H29G)=
 Sof(H29H)=Sof(H29I)=Sof(C30")=Sof(H30G)=Sof(H30H)=Sof(H30I)=1-FVAR(2)
 Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=FVAR(2)
 Sof(C31')=Sof(C32')=Sof(H32G)=Sof(H32H)=Sof(H32I)=Sof(C33')=Sof(H33G)=
 Sof(H33H)=Sof(H33I)=Sof(C34')=Sof(H34G)=Sof(H34H)=Sof(H34I)=1-FVAR(3)
 Sof(C31)=Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34)=Sof(H34D)=Sof(H34E)=Sof(H34F)=FVAR(3)
 Sof(C46')=Sof(H46G)=Sof(H46H)=Sof(H46I)=Sof(C47')=Sof(H47G)=Sof(H47H)=
 Sof(H47I)=Sof(C48')=Sof(H48G)=Sof(H48H)=Sof(H48I)=1-FVAR(4)
 Sof(C46)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47)=Sof(H47D)=Sof(H47E)=Sof(H47F)=
 Sof(C48)=Sof(H48D)=Sof(H48E)=Sof(H48F)=FVAR(4)
5.a Me refined with riding coordinates:
 C14S(H14B,H14C,H14D), C30"(H30G,H30H,H30I)
5.b Aromatic/amide H refined with riding coordinates:
 C2S(H2S), C3(H3), C3A(H3A), C3S(H3S), C4S(H4S), C5(H5), C5A(H5A), C5S(H5S),
 C6S(H6S), C8(H8), C8A(H8A), C9S(H9S), C10(H10), C10A(H10A), C10S(H10S),
 C11S(H11S), C12S(H12S), C13S(H13S), C14(H14), C14A(H14A), C16(H16), C16A(H16A),
  C18(H18), C18A(H18A), C36(H36), C36A(H36A), C38(H38), C38A(H38A), C40(H40),
 C40A(H40A)
5.c Idealised Me refined as rotating group:
 C7S(H7SA,H7SB,H7SC), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C21(H21A,H21B,
 H21C), C21A(H21D,H21E,H21F), C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32A(H32A,H32B,H32C),
 C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C42(H42A,H42B,H42C), C42A(H42D,
 H42E,H42F), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F), C44(H44A,H44B,H44C),
 C44A(H44D,H44E,H44F), C46A(H46A,H46B,H46C), C47A(H47A,H47B,H47C), C48A(H48A,
 H48B,H48C), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F),
 C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C32(H32D,
 H32E,H32F), C33(H33D,H33E,H33F), C34(H34D,H34E,H34F), C46(H46D,H46E,H46F),
 C47(H47D,H47E,H47F), C48(H48D,H48E,H48F), C24"(H24G,H24H,H24I), C25"(H25G,H25H,
 H25I), C26"(H26G,H26H,H26I), C28"(H28G,H28H,H28I), C29"(H29G,H29H,H29I),
 C32'(H32G,H32H,H32I), C33'(H33G,H33H,H33I), C34'(H34G,H34H,H34I), C46'(H46G,
 H46H,H46I), C47'(H47G,H47H,H47I), C48'(H48G,H48H,H48I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.35767(11) 0.77178(10) 0.70101(7) 0.0407(5) Uani 1 1 d D . . . .
H H 0.334(3) 0.711(4) 0.799(3) 0.028(18) Uiso 1 1 d D . . . .
HA H 0.224(3) 0.774(7) 0.737(5) 0.13(4) Uiso 1 1 d D . . . .
Ca2 Ca 0.20034(11) 0.71223(10) 0.83442(7) 0.0410(5) Uani 1 1 d D . . . .
N1 N 0.3757(4) 0.9112(3) 0.6686(3) 0.0273(14) Uani 1 1 d . . . . .
N1A N 0.1162(4) 0.5997(3) 0.8361(3) 0.0300(15) Uani 1 1 d . . . . .
C1 C 0.3103(4) 0.9720(4) 0.6656(3) 0.0296(18) Uani 1 1 d . . . . .
C1A C 0.0766(5) 0.5812(4) 0.7884(3) 0.0286(17) Uani 1 1 d . . . . .
C1S C 0.2920(7) 0.6624(5) 0.6209(4) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.2528(4) 0.9818(4) 0.6237(3) 0.0285(18) Uani 1 1 d . . . . .
C2A C 0.0035(5) 0.6245(5) 0.7687(4) 0.038(2) Uani 1 1 d . . . . .
C2S C 0.3237(7) 0.6093(5) 0.6649(4) 0.054(3) Uani 1 1 d . . . . .
H2S H 0.2845 0.5755 0.6939 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1884(5) 1.0466(5) 0.6339(3) 0.0318(18) Uani 1 1 d . . . . .
H3 H 0.1505 1.0548 0.6059 0.038 Uiso 1 1 calc R U . . .
C3A C -0.0196(5) 0.5958(5) 0.7172(4) 0.038(2) Uani 1 1 d . . . . .
H3A H -0.0665 0.6256 0.7030 0.045 Uiso 1 1 calc R U . . .
C3S C 0.4075(8) 0.6043(6) 0.6679(5) 0.067(3) Uani 1 1 d . . . . .
H3S H 0.4262 0.5678 0.6991 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1750(5) 1.1002(4) 0.6817(3) 0.0291(17) Uani 1 1 d . . . . .
C4A C 0.0197(5) 0.5279(5) 0.6851(3) 0.041(2) Uani 1 1 d . . . . .
C4S C 0.4657(7) 0.6499(6) 0.6275(5) 0.067(3) Uani 1 1 d . . . . .
H4S H 0.5250 0.6451 0.6301 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2353(4) 1.0926(4) 0.7209(3) 0.0283(17) Uani 1 1 d . . . . .
H5 H 0.2306 1.1299 0.7525 0.034 Uiso 1 1 calc R U . . .
C5A C 0.0893(5) 0.4861(5) 0.7065(4) 0.044(2) Uani 1 1 d . . . . .
H5A H 0.1185 0.4387 0.6865 0.053 Uiso 1 1 calc R U . . .
C5S C 0.4390(7) 0.7048(6) 0.5816(4) 0.052(2) Uani 1 1 d . . . . .
H5S H 0.4801 0.7363 0.5521 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3010(4) 1.0296(4) 0.7121(3) 0.0296(18) Uani 1 1 d . . . . .
C6A C 0.1168(5) 0.5129(4) 0.7565(3) 0.0282(17) Uani 1 1 d . . . . .
C6S C 0.3538(7) 0.7120(5) 0.5800(4) 0.050(2) Uani 1 1 d . . . . .
H6S H 0.3348 0.7514 0.5507 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3660(5) 1.0016(5) 0.7475(3) 0.0308(18) Uani 1 1 d . U . . .
C7A C 0.1870(5) 0.4844(4) 0.7855(3) 0.0338(19) Uani 1 1 d . . . . .
C7S C 0.1988(7) 0.6703(7) 0.6183(5) 0.079(3) Uani 1 1 d . . . . .
H7SA H 0.1632 0.6464 0.6580 0.119 Uiso 1 1 calc R U . . .
H7SB H 0.1921 0.6415 0.5827 0.119 Uiso 1 1 calc R U . . .
H7SC H 0.1794 0.7283 0.6126 0.119 Uiso 1 1 calc R U . . .
C8 C 0.3857(6) 1.0299(5) 0.8005(4) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.3546 1.0775 0.8190 0.063 Uiso 1 1 calc R U . . .
C8A C 0.2546(5) 0.4215(4) 0.7720(3) 0.0333(19) Uani 1 1 d . . . . .
H8A H 0.2566 0.3845 0.7407 0.040 Uiso 1 1 calc R U . . .
C8S C 0.1112(6) 0.8791(6) 0.8356(4) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.4521(6) 0.9868(6) 0.8264(4) 0.062(3) Uani 1 1 d D . . . .
C9A C 0.3198(5) 0.4156(4) 0.8074(3) 0.0332(19) Uani 1 1 d . . . . .
C9S C 0.0580(6) 0.8316(5) 0.8832(4) 0.048(2) Uani 1 1 d . . . . .
H9S H 0.0011 0.8223 0.8798 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4921(5) 0.9157(5) 0.7967(4) 0.041(2) Uani 1 1 d . U . . .
H10 H 0.5345 0.8845 0.8151 0.049 Uiso 1 1 calc R U . . .
C10A C 0.3129(4) 0.4676(4) 0.8554(3) 0.0275(17) Uani 1 1 d . . . . .
H10A H 0.3562 0.4606 0.8791 0.033 Uiso 1 1 calc R U . . .
C10S C 0.0873(7) 0.7977(6) 0.9355(4) 0.062(3) Uani 1 1 d . . . . .
H10S H 0.0507 0.7656 0.9679 0.074 Uiso 1 1 calc R U . . .
C11 C 0.4762(5) 0.8863(5) 0.7432(3) 0.0330(19) Uani 1 1 d . . . . .
C11A C 0.2465(5) 0.5286(5) 0.8706(3) 0.0339(19) Uani 1 1 d . . . . .
C11S C 0.1702(8) 0.8112(6) 0.9400(5) 0.073(3) Uani 1 1 d . . . . .
H11S H 0.1903 0.7876 0.9758 0.088 Uiso 1 1 calc R U . . .
C12 C 0.4090(5) 0.9309(4) 0.7178(3) 0.0276(17) Uani 1 1 d . . . . .
C12A C 0.1842(5) 0.5399(5) 0.8337(3) 0.0325(19) Uani 1 1 d . . . . .
C12S C 0.2249(7) 0.8581(6) 0.8937(5) 0.063(3) Uani 1 1 d . . . . .
H12S H 0.2821 0.8665 0.8972 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2597(5) 0.9336(4) 0.5692(3) 0.0293(17) Uani 1 1 d . . . . .
C13A C -0.0520(5) 0.6935(5) 0.8024(3) 0.0342(19) Uani 1 1 d . . . . .
C13S C 0.1942(6) 0.8924(5) 0.8428(4) 0.045(2) Uani 1 1 d . . . . .
H13S H 0.2303 0.9261 0.8114 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1876(5) 0.9014(4) 0.5574(3) 0.0328(18) Uani 1 1 d . . . . .
H14 H 0.1342 0.9039 0.5891 0.039 Uiso 1 1 calc R U . . .
C14A C -0.0761(5) 0.7618(5) 0.7667(4) 0.037(2) Uani 1 1 d . . . . .
H14A H -0.0487 0.7684 0.7228 0.045 Uiso 1 1 calc R U . . .
C14S C 0.0805(6) 0.9180(6) 0.7785(4) 0.053(2) Uani 1 1 d . . . . .
H14B H 0.1271 0.9487 0.7508 0.080 Uiso 1 1 calc R U . . .
H14C H 0.0662 0.8753 0.7552 0.080 Uiso 1 1 calc R U . . .
H14D H 0.0284 0.9554 0.7926 0.080 Uiso 1 1 calc R U . . .
C15 C 0.1898(5) 0.8656(5) 0.5013(3) 0.0343(18) Uani 1 1 d . . . . .
C15A C -0.1406(5) 0.8215(5) 0.7944(3) 0.0362(19) Uani 1 1 d . . . . .
C16 C 0.2700(5) 0.8614(5) 0.4558(3) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.2736 0.8376 0.4172 0.047 Uiso 1 1 calc R U . . .
C16A C -0.1784(5) 0.8089(5) 0.8589(3) 0.037(2) Uani 1 1 d . . . . .
H16A H -0.2212 0.8493 0.8785 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3454(5) 0.8918(4) 0.4660(3) 0.0308(18) Uani 1 1 d . . . . .
C17A C -0.1574(5) 0.7410(5) 0.8962(4) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.3394(5) 0.9262(4) 0.5222(3) 0.0293(17) Uani 1 1 d . . . . .
H18 H 0.3903 0.9455 0.5297 0.035 Uiso 1 1 calc R U . . .
C18A C -0.0908(5) 0.6849(4) 0.8665(3) 0.0336(19) Uani 1 1 d . . . . .
H18A H -0.0717 0.6396 0.8913 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1065(6) 0.8393(5) 0.4861(4) 0.047(2) Uani 1 1 d . . . . .
C19A C -0.1722(6) 0.8949(5) 0.7554(4) 0.046(2) Uani 1 1 d . . . . .
C20 C 0.0328(6) 0.8302(7) 0.5440(5) 0.072(3) Uani 1 1 d . . . . .
H20A H 0.0522 0.7915 0.5755 0.109 Uiso 1 1 calc R U . . .
H20B H -0.0168 0.8096 0.5324 0.109 Uiso 1 1 calc R U . . .
H20C H 0.0147 0.8835 0.5618 0.109 Uiso 1 1 calc R U . . .
C20A C -0.1128(6) 0.9065(5) 0.6889(4) 0.050(2) Uani 1 1 d . . . . .
H20D H -0.0517 0.9042 0.6917 0.075 Uiso 1 1 calc R U . . .
H20E H -0.1287 0.9598 0.6691 0.075 Uiso 1 1 calc R U . . .
H20F H -0.1197 0.8630 0.6632 0.075 Uiso 1 1 calc R U . . .
C21 C 0.0794(7) 0.9022(8) 0.4376(5) 0.096(4) Uani 1 1 d . . . . .
H21A H 0.0608 0.9546 0.4568 0.143 Uiso 1 1 calc R U . . .
H21B H 0.0308 0.8833 0.4238 0.143 Uiso 1 1 calc R U . . .
H21C H 0.1291 0.9094 0.4010 0.143 Uiso 1 1 calc R U . . .
C21A C -0.2636(5) 0.8806(5) 0.7490(4) 0.054(2) Uani 1 1 d . . . . .
H21D H -0.2601 0.8324 0.7250 0.080 Uiso 1 1 calc R U . . .
H21E H -0.2870 0.9286 0.7266 0.080 Uiso 1 1 calc R U . . .
H21F H -0.3024 0.8715 0.7912 0.080 Uiso 1 1 calc R U . . .
C22 C 0.1251(7) 0.7541(7) 0.4552(5) 0.076(3) Uani 1 1 d . . . . .
H22A H 0.1696 0.7589 0.4152 0.114 Uiso 1 1 calc R U . . .
H22B H 0.0710 0.7382 0.4472 0.114 Uiso 1 1 calc R U . . .
H22C H 0.1461 0.7125 0.4842 0.114 Uiso 1 1 calc R U . . .
C22A C -0.1737(6) 0.9743(5) 0.7871(4) 0.053(2) Uani 1 1 d . . . . .
H22D H -0.2134 0.9711 0.8294 0.079 Uiso 1 1 calc R U . . .
H22E H -0.1941 1.0206 0.7615 0.079 Uiso 1 1 calc R U . . .
H22F H -0.1146 0.9821 0.7908 0.079 Uiso 1 1 calc R U . . .
C23 C 0.4281(5) 0.8886(5) 0.4119(3) 0.0352(19) Uani 1 1 d . . . . .
C23A C -0.2030(5) 0.7276(5) 0.9650(4) 0.049(2) Uani 1 1 d D . . . .
C24 C 0.4086(6) 0.9282(6) 0.3498(4) 0.055(3) Uani 1 1 d . . . . .
H24A H 0.3571 0.9056 0.3426 0.083 Uiso 1 1 calc R U . . .
H24B H 0.4591 0.9167 0.3145 0.083 Uiso 1 1 calc R U . . .
H24C H 0.3972 0.9875 0.3527 0.083 Uiso 1 1 calc R U . . .
C25 C 0.4624(6) 0.7978(5) 0.4016(4) 0.053(2) Uani 1 1 d . . . . .
H25A H 0.4684 0.7696 0.4420 0.080 Uiso 1 1 calc R U . . .
H25B H 0.5195 0.7958 0.3711 0.080 Uiso 1 1 calc R U . . .
H25C H 0.4210 0.7709 0.3851 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5004(5) 0.9329(5) 0.4274(3) 0.040(2) Uani 1 1 d . . . . .
H26A H 0.4823 0.9915 0.4293 0.061 Uiso 1 1 calc R U . . .
H26B H 0.5545 0.9249 0.3943 0.061 Uiso 1 1 calc R U . . .
H26C H 0.5104 0.9105 0.4683 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0999(5) 1.1673(5) 0.6898(3) 0.0352(19) Uani 1 1 d . . . . .
C28 C 0.1042(6) 1.2281(5) 0.7385(4) 0.063(3) Uani 1 1 d . . . . .
H28A H 0.0994 1.1988 0.7803 0.095 Uiso 1 1 calc R U . . .
H28B H 0.0559 1.2707 0.7408 0.095 Uiso 1 1 calc R U . . .
H28C H 0.1601 1.2533 0.7254 0.095 Uiso 1 1 calc R U . . .
C29 C 0.1044(6) 1.2182(5) 0.6244(4) 0.051(2) Uani 1 1 d . . . . .
H29A H 0.1587 1.2460 0.6121 0.077 Uiso 1 1 calc R U . . .
H29B H 0.0541 1.2590 0.6286 0.077 Uiso 1 1 calc R U . . .
H29C H 0.1032 1.1813 0.5920 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0134(5) 1.1270(6) 0.7087(4) 0.059(3) Uani 1 1 d . . . . .
H30A H 0.0113 1.0901 0.6764 0.089 Uiso 1 1 calc R U . . .
H30B H -0.0354 1.1693 0.7120 0.089 Uiso 1 1 calc R U . . .
H30C H 0.0087 1.0958 0.7496 0.089 Uiso 1 1 calc R U . . .
C31A C 0.3943(5) 0.3473(5) 0.7911(3) 0.0342(19) Uani 1 1 d . . . . .
C32A C 0.4527(5) 0.3366(6) 0.8379(4) 0.054(3) Uani 1 1 d . . . . .
H32A H 0.4846 0.3855 0.8345 0.081 Uiso 1 1 calc R U . . .
H32B H 0.4946 0.2887 0.8282 0.081 Uiso 1 1 calc R U . . .
H32C H 0.4165 0.3285 0.8811 0.081 Uiso 1 1 calc R U . . .
C33A C 0.3563(6) 0.2643(5) 0.7905(5) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.3146 0.2527 0.8310 0.083 Uiso 1 1 calc R U . . .
H33B H 0.4039 0.2208 0.7839 0.083 Uiso 1 1 calc R U . . .
H33C H 0.3263 0.2670 0.7560 0.083 Uiso 1 1 calc R U . . .
C34A C 0.4526(6) 0.3689(5) 0.7246(4) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.4178 0.3714 0.6930 0.080 Uiso 1 1 calc R U . . .
H34B H 0.5013 0.3268 0.7146 0.080 Uiso 1 1 calc R U . . .
H34C H 0.4757 0.4221 0.7241 0.080 Uiso 1 1 calc R U . . .
C35 C 0.5344(5) 0.8184(5) 0.7138(3) 0.0352(19) Uani 1 1 d . . . . .
C35A C 0.2407(5) 0.5748(4) 0.9275(3) 0.0327(19) Uani 1 1 d . . . . .
C36 C 0.5837(5) 0.8277(5) 0.6505(3) 0.0349(19) Uani 1 1 d . . . . .
H36 H 0.5701 0.8733 0.6237 0.042 Uiso 1 1 calc R U . . .
C36A C 0.1640(5) 0.5770(4) 0.9762(3) 0.0305(18) Uani 1 1 d . . . . .
H36A H 0.1131 0.5573 0.9691 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6523(5) 0.7700(5) 0.6273(3) 0.046(2) Uani 1 1 d . . . . .
C37A C 0.1596(5) 0.6067(5) 1.0343(4) 0.039(2) Uani 1 1 d . . . . .
C38 C 0.6680(5) 0.7021(5) 0.6667(3) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.7147 0.6628 0.6511 0.048 Uiso 1 1 calc R U . . .
C38A C 0.2349(5) 0.6404(5) 1.0420(3) 0.0368(19) Uani 1 1 d . . . . .
H38A H 0.2331 0.6621 1.0812 0.044 Uiso 1 1 calc R U . . .
C39 C 0.6175(5) 0.6896(5) 0.7283(4) 0.040(2) Uani 1 1 d . . . . .
C39A C 0.3125(5) 0.6428(5) 0.9935(4) 0.041(2) Uani 1 1 d . . . . .
C40 C 0.5511(5) 0.7480(4) 0.7514(4) 0.0351(19) Uani 1 1 d . . . . .
H40 H 0.5163 0.7402 0.7934 0.042 Uiso 1 1 calc R U . . .
C40A C 0.3126(5) 0.6093(5) 0.9374(3) 0.0340(19) Uani 1 1 d . . . . .
H40A H 0.3643 0.6101 0.9041 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7105(6) 0.7855(6) 0.5607(4) 0.056(3) Uani 1 1 d . . . . .
C41A C 0.0806(5) 0.6006(5) 1.0899(3) 0.042(2) Uani 1 1 d . . . . .
C42 C 0.6647(7) 0.7908(9) 0.5110(4) 0.115(6) Uani 1 1 d . . . . .
H42A H 0.6479 0.7364 0.5062 0.172 Uiso 1 1 calc R U . . .
H42B H 0.7029 0.8110 0.4712 0.172 Uiso 1 1 calc R U . . .
H42C H 0.6121 0.8284 0.5219 0.172 Uiso 1 1 calc R U . . .
C42A C 0.0091(5) 0.5556(5) 1.0748(3) 0.043(2) Uani 1 1 d . . . . .
H42D H -0.0136 0.5873 1.0413 0.064 Uiso 1 1 calc R U . . .
H42E H -0.0384 0.5491 1.1130 0.064 Uiso 1 1 calc R U . . .
H42F H 0.0336 0.5016 1.0606 0.064 Uiso 1 1 calc R U . . .
C43 C 0.7456(7) 0.8769(6) 0.5561(5) 0.085(4) Uani 1 1 d . . . . .
H43A H 0.6954 0.9175 0.5664 0.127 Uiso 1 1 calc R U . . .
H43B H 0.7801 0.8899 0.5131 0.127 Uiso 1 1 calc R U . . .
H43C H 0.7821 0.8779 0.5863 0.127 Uiso 1 1 calc R U . . .
C43A C 0.0451(6) 0.6894(5) 1.1096(4) 0.056(3) Uani 1 1 d . . . . .
H43D H 0.0919 0.7168 1.1193 0.084 Uiso 1 1 calc R U . . .
H43E H -0.0039 0.6862 1.1472 0.084 Uiso 1 1 calc R U . . .
H43F H 0.0250 0.7205 1.0747 0.084 Uiso 1 1 calc R U . . .
C44 C 0.7950(7) 0.7320(7) 0.5491(5) 0.105(5) Uani 1 1 d . . . . .
H44A H 0.8208 0.7315 0.5856 0.157 Uiso 1 1 calc R U . . .
H44B H 0.8357 0.7537 0.5110 0.157 Uiso 1 1 calc R U . . .
H44C H 0.7835 0.6762 0.5433 0.157 Uiso 1 1 calc R U . . .
C44A C 0.1106(6) 0.5528(6) 1.1467(4) 0.055(3) Uani 1 1 d . . . . .
H44D H 0.1410 0.5001 1.1335 0.082 Uiso 1 1 calc R U . . .
H44E H 0.0594 0.5432 1.1817 0.082 Uiso 1 1 calc R U . . .
H44F H 0.1503 0.5848 1.1609 0.082 Uiso 1 1 calc R U . . .
C45 C 0.6369(6) 0.6135(5) 0.7723(4) 0.048(2) Uani 1 1 d D . . . .
C45A C 0.3953(6) 0.6772(6) 1.0031(4) 0.048(2) Uani 1 1 d . . . . .
C46A C 0.3810(7) 0.7178(8) 1.0626(5) 0.091(4) Uani 1 1 d . . . . .
H46A H 0.3363 0.7636 1.0633 0.136 Uiso 1 1 calc R U . . .
H46B H 0.4359 0.7383 1.0655 0.136 Uiso 1 1 calc R U . . .
H46C H 0.3614 0.6784 1.0987 0.136 Uiso 1 1 calc R U . . .
C47A C 0.4664(6) 0.6085(7) 1.0022(5) 0.078(3) Uani 1 1 d . . . . .
H47A H 0.4483 0.5693 1.0386 0.117 Uiso 1 1 calc R U . . .
H47B H 0.5205 0.6310 1.0045 0.117 Uiso 1 1 calc R U . . .
H47C H 0.4766 0.5808 0.9629 0.117 Uiso 1 1 calc R U . . .
C48A C 0.4292(6) 0.7413(6) 0.9487(5) 0.069(3) Uani 1 1 d . . . . .
H48A H 0.4356 0.7179 0.9079 0.104 Uiso 1 1 calc R U . . .
H48B H 0.4861 0.7569 0.9518 0.104 Uiso 1 1 calc R U . . .
H48C H 0.3875 0.7897 0.9517 0.104 Uiso 1 1 calc R U . . .
C24A C -0.2830(9) 0.7866(10) 0.9866(7) 0.069(5) Uani 0.679(10) 1 d D U P A 1
H24D H -0.2644 0.8415 0.9870 0.103 Uiso 0.679(10) 1 calc R U P A 1
H24E H -0.3149 0.7684 1.0293 0.103 Uiso 0.679(10) 1 calc R U P A 1
H24F H -0.3212 0.7879 0.9574 0.103 Uiso 0.679(10) 1 calc R U P A 1
C25A C -0.1342(9) 0.7312(11) 1.0059(6) 0.075(4) Uani 0.679(10) 1 d D U P A 1
H25D H -0.0856 0.6896 0.9931 0.113 Uiso 0.679(10) 1 calc R U P A 1
H25E H -0.1625 0.7205 1.0509 0.113 Uiso 0.679(10) 1 calc R U P A 1
H25F H -0.1119 0.7855 0.9991 0.113 Uiso 0.679(10) 1 calc R U P A 1
C26A C -0.2335(11) 0.6419(8) 0.9781(8) 0.078(5) Uani 0.679(10) 1 d D U P A 1
H26D H -0.2702 0.6336 0.9494 0.117 Uiso 0.679(10) 1 calc R U P A 1
H26E H -0.2674 0.6349 1.0221 0.117 Uiso 0.679(10) 1 calc R U P A 1
H26F H -0.1825 0.6018 0.9712 0.117 Uiso 0.679(10) 1 calc R U P A 1
C27A C -0.0182(12) 0.4973(9) 0.6340(7) 0.040(4) Uani 0.74(3) 1 d D . P B 1
C28A C -0.0825(12) 0.4245(12) 0.6671(11) 0.071(5) Uani 0.74(3) 1 d D . P B 1
H28D H -0.1293 0.4462 0.7015 0.107 Uiso 0.74(3) 1 calc R U P B 1
H28E H -0.0483 0.3791 0.6842 0.107 Uiso 0.74(3) 1 calc R U P B 1
H28F H -0.1082 0.4048 0.6353 0.107 Uiso 0.74(3) 1 calc R U P B 1
C29A C -0.0797(13) 0.5569(11) 0.6062(7) 0.062(5) Uani 0.74(3) 1 d D U P B 1
H29D H -0.1026 0.5296 0.5765 0.093 Uiso 0.74(3) 1 calc R U P B 1
H29E H -0.0482 0.6034 0.5839 0.093 Uiso 0.74(3) 1 calc R U P B 1
H29F H -0.1283 0.5764 0.6403 0.093 Uiso 0.74(3) 1 calc R U P B 1
C30A C 0.0493(13) 0.4588(15) 0.5849(10) 0.075(6) Uani 0.74(3) 1 d D U P B 1
H30D H 0.0866 0.4190 0.6045 0.112 Uiso 0.74(3) 1 calc R U P B 1
H30E H 0.0849 0.5006 0.5589 0.112 Uiso 0.74(3) 1 calc R U P B 1
H30F H 0.0219 0.4307 0.5581 0.112 Uiso 0.74(3) 1 calc R U P B 1
C31 C 0.4992(9) 1.0289(9) 0.8703(6) 0.034(3) Uani 0.523(8) 1 d D U P C 1
C32 C 0.4270(14) 1.0810(13) 0.9159(9) 0.057(5) Uani 0.523(8) 1 d D U P C 1
H32D H 0.4140 1.1336 0.8939 0.086 Uiso 0.523(8) 1 calc R U P C 1
H32E H 0.4478 1.0906 0.9531 0.086 Uiso 0.523(8) 1 calc R U P C 1
H32F H 0.3739 1.0516 0.9294 0.086 Uiso 0.523(8) 1 calc R U P C 1
C33 C 0.5745(11) 1.0803(11) 0.8389(8) 0.063(4) Uani 0.523(8) 1 d D U P C 1
H33D H 0.6260 1.0445 0.8204 0.094 Uiso 0.523(8) 1 calc R U P C 1
H33E H 0.5882 1.1120 0.8706 0.094 Uiso 0.523(8) 1 calc R U P C 1
H33F H 0.5580 1.1178 0.8055 0.094 Uiso 0.523(8) 1 calc R U P C 1
C34 C 0.541(3) 0.965(3) 0.909(3) 0.057(9) Uani 0.523(8) 1 d D U P C 1
H34D H 0.4997 0.9230 0.9265 0.085 Uiso 0.523(8) 1 calc R U P C 1
H34E H 0.5553 0.9901 0.9435 0.085 Uiso 0.523(8) 1 calc R U P C 1
H34F H 0.5940 0.9397 0.8820 0.085 Uiso 0.523(8) 1 calc R U P C 1
C46 C 0.7137(9) 0.5590(9) 0.7454(6) 0.070(5) Uani 0.711(9) 1 d D U P D 1
H46D H 0.7023 0.5314 0.7107 0.104 Uiso 0.711(9) 1 calc R U P D 1
H46E H 0.7256 0.5180 0.7783 0.104 Uiso 0.711(9) 1 calc R U P D 1
H46F H 0.7646 0.5911 0.7291 0.104 Uiso 0.711(9) 1 calc R U P D 1
C47 C 0.6603(9) 0.6489(8) 0.8316(6) 0.061(4) Uani 0.711(9) 1 d D . P D 1
H47D H 0.7126 0.6793 0.8167 0.092 Uiso 0.711(9) 1 calc R U P D 1
H47E H 0.6714 0.6034 0.8616 0.092 Uiso 0.711(9) 1 calc R U P D 1
H47F H 0.6111 0.6855 0.8526 0.092 Uiso 0.711(9) 1 calc R U P D 1
C48 C 0.5554(10) 0.5703(10) 0.7963(7) 0.058(5) Uani 0.711(9) 1 d D . P D 1
H48D H 0.5051 0.6106 0.8073 0.087 Uiso 0.711(9) 1 calc R U P D 1
H48E H 0.5601 0.5347 0.8341 0.087 Uiso 0.711(9) 1 calc R U P D 1
H48F H 0.5474 0.5372 0.7635 0.087 Uiso 0.711(9) 1 calc R U P D 1
C24" C -0.3038(12) 0.736(2) 0.9751(16) 0.069(5) Uani 0.321(10) 1 d D U P A 2
H24G H -0.3223 0.7918 0.9603 0.103 Uiso 0.321(10) 1 calc R U P A 2
H24H H -0.3313 0.7268 1.0203 0.103 Uiso 0.321(10) 1 calc R U P A 2
H24I H -0.3214 0.6963 0.9512 0.103 Uiso 0.321(10) 1 calc R U P A 2
C25" C -0.187(2) 0.8021(16) 1.0021(13) 0.075(4) Uani 0.321(10) 1 d D U P A 2
H25G H -0.1271 0.7963 1.0069 0.113 Uiso 0.321(10) 1 calc R U P A 2
H25H H -0.2281 0.8015 1.0441 0.113 Uiso 0.321(10) 1 calc R U P A 2
H25I H -0.1974 0.8539 0.9781 0.113 Uiso 0.321(10) 1 calc R U P A 2
C26" C -0.182(3) 0.6494(18) 1.0010(16) 0.078(5) Uani 0.321(10) 1 d D U P A 2
H26G H -0.1525 0.6087 0.9712 0.117 Uiso 0.321(10) 1 calc R U P A 2
H26H H -0.2364 0.6289 1.0274 0.117 Uiso 0.321(10) 1 calc R U P A 2
H26I H -0.1438 0.6594 1.0281 0.117 Uiso 0.321(10) 1 calc R U P A 2
C27" C 0.017(3) 0.512(3) 0.619(2) 0.040(4) Uani 0.26(3) 1 d D . P B 2
C28" C -0.065(4) 0.456(4) 0.649(4) 0.071(5) Uani 0.26(3) 1 d D . P B 2
H28G H -0.0537 0.4209 0.6850 0.107 Uiso 0.26(3) 1 calc R U P B 2
H28H H -0.0736 0.4228 0.6165 0.107 Uiso 0.26(3) 1 calc R U P B 2
H28I H -0.1185 0.4924 0.6634 0.107 Uiso 0.26(3) 1 calc R U P B 2
C29" C -0.032(3) 0.582(3) 0.592(2) 0.062(5) Uani 0.26(3) 1 d D . P B 2
H29G H -0.0871 0.5641 0.5867 0.093 Uiso 0.26(3) 1 calc R U P B 2
H29H H 0.0031 0.6014 0.5506 0.093 Uiso 0.26(3) 1 calc R U P B 2
H29I H -0.0452 0.6266 0.6205 0.093 Uiso 0.26(3) 1 calc R U P B 2
C30" C 0.086(4) 0.471(5) 0.574(3) 0.075(6) Uani 0.26(3) 1 d D . P B 2
H30G H 0.1154 0.4259 0.5952 0.112 Uiso 0.26(3) 1 calc R U P B 2
H30H H 0.0613 0.4489 0.5423 0.112 Uiso 0.26(3) 1 calc R U P B 2
H30I H 0.1290 0.5098 0.5520 0.112 Uiso 0.26(3) 1 calc R U P B 2
C31' C 0.4547(10) 1.0039(10) 0.8948(6) 0.034(3) Uani 0.477(8) 1 d D . P C 2
C32' C 0.4674(16) 1.0965(12) 0.8906(10) 0.057(5) Uani 0.477(8) 1 d D . P C 2
H32G H 0.5144 1.1100 0.8534 0.086 Uiso 0.477(8) 1 calc R U P C 2
H32H H 0.4830 1.1100 0.9289 0.086 Uiso 0.477(8) 1 calc R U P C 2
H32I H 0.4129 1.1282 0.8867 0.086 Uiso 0.477(8) 1 calc R U P C 2
C33' C 0.524(4) 0.952(4) 0.918(3) 0.057(9) Uani 0.477(8) 1 d D . P C 2
H33G H 0.5084 0.8946 0.9247 0.085 Uiso 0.477(8) 1 calc R U P C 2
H33H H 0.5279 0.9702 0.9588 0.085 Uiso 0.477(8) 1 calc R U P C 2
H33I H 0.5799 0.9554 0.8874 0.085 Uiso 0.477(8) 1 calc R U P C 2
C34' C 0.3735(12) 0.9919(13) 0.9480(8) 0.063(4) Uani 0.477(8) 1 d D U P C 2
H34G H 0.3451 1.0454 0.9608 0.094 Uiso 0.477(8) 1 calc R U P C 2
H34H H 0.3902 0.9608 0.9842 0.094 Uiso 0.477(8) 1 calc R U P C 2
H34I H 0.3328 0.9617 0.9332 0.094 Uiso 0.477(8) 1 calc R U P C 2
C46' C 0.648(2) 0.5419(15) 0.7323(14) 0.070(5) Uani 0.289(9) 1 d D . P D 2
H46G H 0.5917 0.5334 0.7237 0.104 Uiso 0.289(9) 1 calc R U P D 2
H46H H 0.6686 0.4927 0.7549 0.104 Uiso 0.289(9) 1 calc R U P D 2
H46I H 0.6909 0.5528 0.6922 0.104 Uiso 0.289(9) 1 calc R U P D 2
C47' C 0.7309(15) 0.622(2) 0.7835(16) 0.061(4) Uani 0.289(9) 1 d D . P D 2
H47G H 0.7696 0.6424 0.7438 0.092 Uiso 0.289(9) 1 calc R U P D 2
H47H H 0.7552 0.5684 0.7973 0.092 Uiso 0.289(9) 1 calc R U P D 2
H47I H 0.7258 0.6605 0.8161 0.092 Uiso 0.289(9) 1 calc R U P D 2
C48' C 0.556(2) 0.590(3) 0.818(2) 0.058(5) Uani 0.289(9) 1 d D . P D 2
H48G H 0.5453 0.6220 0.8555 0.087 Uiso 0.289(9) 1 calc R U P D 2
H48H H 0.5622 0.5316 0.8314 0.087 Uiso 0.289(9) 1 calc R U P D 2
H48I H 0.5063 0.6007 0.7985 0.087 Uiso 0.289(9) 1 calc R U P D 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
Ca1 H 2.23(6) . ?
Ca1 HA 2.07(5) . ?
Ca1 Ca2 3.465(3) . ?
Ca1 N1 2.363(6) . ?
Ca1 C1S 3.041(9) . ?
Ca1 C2S 2.992(8) . ?
Ca1 C3S 2.898(9) . ?
Ca1 C4S 2.840(9) . ?
Ca1 C5S 2.874(8) . ?
Ca1 C6S 2.921(8) . ?
Ca1 C11 3.130(8) . ?
Ca1 C12 2.899(7) . ?
Ca1 C35 3.057(8) . ?
Ca2 H 2.07(5) . ?
Ca2 HA 2.23(11) . ?
Ca2 N1A 2.380(6) . ?
Ca2 C8S 2.960(9) . ?
Ca2 C9S 2.896(8) . ?
Ca2 C10S 2.858(9) . ?
Ca2 C11A 3.115(7) . ?
Ca2 C11S 2.862(10) . ?
Ca2 C12A 2.875(8) . ?
Ca2 C12S 2.935(10) . ?
Ca2 C13S 2.978(8) . ?
Ca2 C35A 3.028(7) . ?
N1 C1 1.374(8) . ?
N1 C12 1.384(8) . ?
N1A C1A 1.411(9) . ?
N1A C12A 1.379(8) . ?
C1 C2 1.432(9) . ?
C1 C6 1.425(10) . ?
C1A C2A 1.433(9) . ?
C1A C6A 1.391(9) . ?
C1S C2S 1.392(12) . ?
C1S C6S 1.419(12) . ?
C1S C7S 1.482(13) . ?
C2 C3 1.392(9) . ?
C2 C13 1.468(10) . ?
C2A C3A 1.399(11) . ?
C2A C13A 1.496(10) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.338(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.385(10) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.341(14) . ?
C4 C5 1.424(9) . ?
C4 C27 1.529(9) . ?
C4A C5A 1.396(10) . ?
C4A C27A 1.536(16) . ?
C4A C27" 1.50(5) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.404(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(9) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.394(10) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.350(12) . ?
C6 C7 1.450(9) . ?
C6A C7A 1.429(9) . ?
C6S H6S 0.9500 . ?
C7 C8 1.401(10) . ?
C7 C12 1.415(9) . ?
C7A C8A 1.408(9) . ?
C7A C12A 1.448(10) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.414(10) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.426(10) . ?
C8S C9S 1.396(11) . ?
C8S C13S 1.400(11) . ?
C8S C14S 1.514(10) . ?
C9 C10 1.407(11) . ?
C9 C31 1.593(15) . ?
C9 C31' 1.556(14) . ?
C9A C10A 1.391(10) . ?
C9A C31A 1.544(9) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.387(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(10) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.378(9) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.381(14) . ?
C11 C12 1.427(9) . ?
C11 C35 1.463(10) . ?
C11A C12A 1.409(10) . ?
C11A C35A 1.497(10) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.387(14) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.376(11) . ?
C13 C14 1.392(10) . ?
C13 C18 1.417(9) . ?
C13A C14A 1.384(10) . ?
C13A C18A 1.384(10) . ?
C13S H13S 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.399(10) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.407(10) . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C15 C16 1.404(10) . ?
C15 C19 1.547(11) . ?
C15A C16A 1.391(10) . ?
C15A C19A 1.529(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.413(11) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.384(10) . ?
C17 C18 1.376(9) . ?
C17 C23 1.529(10) . ?
C17A C18A 1.399(10) . ?
C17A C23A 1.504(11) . ?
C18 H18 0.9500 . ?
C18A H18A 0.9500 . ?
C19 C20 1.499(12) . ?
C19 C21 1.521(12) . ?
C19 C22 1.581(12) . ?
C19A C20A 1.530(11) . ?
C19A C21A 1.531(11) . ?
C19A C22A 1.530(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C24 1.538(10) . ?
C23 C25 1.555(10) . ?
C23 C26 1.536(11) . ?
C23A C24A 1.520(13) . ?
C23A C25A 1.579(15) . ?
C23A C26A 1.516(15) . ?
C23A C24" 1.548(19) . ?
C23A C25" 1.60(2) . ?
C23A C26" 1.50(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.544(11) . ?
C27 C29 1.577(10) . ?
C27 C30 1.527(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31A C32A 1.529(10) . ?
C31A C33A 1.549(11) . ?
C31A C34A 1.546(11) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35 C36 1.412(10) . ?
C35 C40 1.399(10) . ?
C35A C36A 1.401(10) . ?
C35A C40A 1.392(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(10) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.387(10) . ?
C37 C38 1.387(10) . ?
C37 C41 1.531(11) . ?
C37A C38A 1.415(11) . ?
C37A C41A 1.515(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(10) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.409(10) . ?
C39 C40 1.381(10) . ?
C39 C45 1.560(10) . ?
C39A C40A 1.389(10) . ?
C39A C45A 1.546(12) . ?
C40 H40 0.9500 . ?
C40A H40A 0.9500 . ?
C41 C42 1.437(12) . ?
C41 C43 1.642(14) . ?
C41 C44 1.506(12) . ?
C41A C42A 1.527(11) . ?
C41A C43A 1.571(11) . ?
C41A C44A 1.557(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45 C46 1.468(13) . ?
C45 C47 1.604(14) . ?
C45 C48 1.491(14) . ?
C45 C46' 1.50(2) . ?
C45 C47' 1.59(2) . ?
C45 C48' 1.48(2) . ?
C45A C46A 1.475(11) . ?
C45A C47A 1.511(12) . ?
C45A C48A 1.542(13) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A C28A 1.647(17) . ?
C27A C29A 1.506(12) . ?
C27A C30A 1.455(14) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 C32 1.559(16) . ?
C31 C33 1.514(18) . ?
C31 C34 1.490(18) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 H47F 0.9800 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?
C24" H24G 0.9800 . ?
C24" H24H 0.9800 . ?
C24" H24I 0.9800 . ?
C25" H25G 0.9800 . ?
C25" H25H 0.9800 . ?
C25" H25I 0.9800 . ?
C26" H26G 0.9800 . ?
C26" H26H 0.9800 . ?
C26" H26I 0.9800 . ?
C27" C28" 1.64(2) . ?
C27" C29" 1.49(2) . ?
C27" C30" 1.44(2) . ?
C28" H28G 0.9800 . ?
C28" H28H 0.9800 . ?
C28" H28I 0.9800 . ?
C29" H29G 0.9800 . ?
C29" H29H 0.9800 . ?
C29" H29I 0.9800 . ?
C30" H30G 0.9800 . ?
C30" H30H 0.9800 . ?
C30" H30I 0.9800 . ?
C31' C32' 1.549(18) . ?
C31' C33' 1.486(19) . ?
C31' C34' 1.519(18) . ?
C32' H32G 0.9800 . ?
C32' H32H 0.9800 . ?
C32' H32I 0.9800 . ?
C33' H33G 0.9800 . ?
C33' H33H 0.9800 . ?
C33' H33I 0.9800 . ?
C34' H34G 0.9800 . ?
C34' H34H 0.9800 . ?
C34' H34I 0.9800 . ?
C46' H46G 0.9800 . ?
C46' H46H 0.9800 . ?
C46' H46I 0.9800 . ?
C47' H47G 0.9800 . ?
C47' H47H 0.9800 . ?
C47' H47I 0.9800 . ?
C48' H48G 0.9800 . ?
C48' H48H 0.9800 . ?
C48' H48I 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
H Ca1 HA 73(3) . . ?
Ca2 Ca1 H 34.7(12) . . ?
Ca2 Ca1 HA 38(3) . . ?
N1 Ca1 H 128.5(16) . . ?
N1 Ca1 HA 101(3) . . ?
N1 Ca1 Ca2 121.62(15) . . ?
N1 Ca1 C1S 120.8(2) . . ?
N1 Ca1 C2S 146.4(2) . . ?
N1 Ca1 C3S 145.7(3) . . ?
N1 Ca1 C4S 119.2(3) . . ?
N1 Ca1 C5S 98.0(2) . . ?
N1 Ca1 C6S 99.4(2) . . ?
N1 Ca1 C11 52.52(19) . . ?
N1 Ca1 C12 28.22(18) . . ?
N1 Ca1 C35 69.2(2) . . ?
C1S Ca1 H 106.9(16) . . ?
C1S Ca1 HA 74(3) . . ?
C1S Ca1 Ca2 91.07(18) . . ?
C1S Ca1 C11 160.9(2) . . ?
C1S Ca1 C35 137.2(2) . . ?
C2S Ca1 H 84.2(16) . . ?
C2S Ca1 HA 80(3) . . ?
C2S Ca1 Ca2 79.8(2) . . ?
C2S Ca1 C1S 26.7(2) . . ?
C2S Ca1 C11 151.5(2) . . ?
C2S Ca1 C35 125.2(3) . . ?
C3S Ca1 H 81.6(16) . . ?
C3S Ca1 HA 104(3) . . ?
C3S Ca1 Ca2 92.4(2) . . ?
C3S Ca1 C1S 47.4(3) . . ?
C3S Ca1 C2S 26.2(3) . . ?
C3S Ca1 C6S 55.9(3) . . ?
C3S Ca1 C11 125.5(3) . . ?
C3S Ca1 C12 149.0(3) . . ?
C3S Ca1 C35 99.0(3) . . ?
C4S Ca1 H 102.3(15) . . ?
C4S Ca1 HA 127(3) . . ?
C4S Ca1 Ca2 119.2(3) . . ?
C4S Ca1 C1S 56.2(3) . . ?
C4S Ca1 C2S 47.1(3) . . ?
C4S Ca1 C3S 27.0(3) . . ?
C4S Ca1 C5S 28.4(3) . . ?
C4S Ca1 C6S 48.5(3) . . ?
C4S Ca1 C11 109.1(3) . . ?
C4S Ca1 C12 125.6(3) . . ?
C4S Ca1 C35 82.0(3) . . ?
C5S Ca1 H 129.6(15) . . ?
C5S Ca1 HA 121(3) . . ?
C5S Ca1 Ca2 135.4(2) . . ?
C5S Ca1 C1S 48.2(3) . . ?
C5S Ca1 C2S 55.7(3) . . ?
C5S Ca1 C3S 48.7(3) . . ?
C5S Ca1 C6S 26.9(2) . . ?
C5S Ca1 C11 112.9(3) . . ?
C5S Ca1 C12 115.8(3) . . ?
C5S Ca1 C35 90.8(3) . . ?
C6S Ca1 H 131.7(16) . . ?
C6S Ca1 HA 95(3) . . ?
C6S Ca1 Ca2 118.1(2) . . ?
C6S Ca1 C1S 27.4(2) . . ?
C6S Ca1 C2S 47.5(2) . . ?
C6S Ca1 C11 134.3(2) . . ?
C6S Ca1 C35 116.6(2) . . ?
C11 Ca1 H 87.3(15) . . ?
C11 Ca1 HA 123(3) . . ?
C11 Ca1 Ca2 107.56(14) . . ?
C12 Ca1 H 102.8(16) . . ?
C12 Ca1 HA 107(3) . . ?
C12 Ca1 Ca2 108.68(15) . . ?
C12 Ca1 C1S 149.0(2) . . ?
C12 Ca1 C2S 171.5(2) . . ?
C12 Ca1 C6S 125.4(2) . . ?
C12 Ca1 C11 27.04(18) . . ?
C12 Ca1 C35 51.0(2) . . ?
C35 Ca1 H 89.4(13) . . ?
C35 Ca1 HA 148(3) . . ?
C35 Ca1 Ca2 120.21(15) . . ?
C35 Ca1 C11 27.33(18) . . ?
Ca1 Ca2 H 38.0(17) . . ?
Ca1 Ca2 HA 34.7(15) . . ?
H Ca2 HA 73(2) . . ?
N1A Ca2 Ca1 121.75(15) . . ?
N1A Ca2 H 124.6(17) . . ?
N1A Ca2 HA 107(2) . . ?
N1A Ca2 C8S 118.2(2) . . ?
N1A Ca2 C9S 98.3(2) . . ?
N1A Ca2 C10S 99.5(3) . . ?
N1A Ca2 C11A 52.41(19) . . ?
N1A Ca2 C11S 121.7(3) . . ?
N1A Ca2 C12A 28.47(18) . . ?
N1A Ca2 C12S 148.4(3) . . ?
N1A Ca2 C13S 145.1(2) . . ?
N1A Ca2 C35A 69.1(2) . . ?
C8S Ca2 Ca1 90.28(18) . . ?
C8S Ca2 H 113.0(17) . . ?
C8S Ca2 HA 69(3) . . ?
C8S Ca2 C11A 162.0(2) . . ?
C8S Ca2 C13S 27.3(2) . . ?
C8S Ca2 C35A 139.0(2) . . ?
C9S Ca2 Ca1 117.71(17) . . ?
C9S Ca2 H 136.9(17) . . ?
C9S Ca2 HA 92(2) . . ?
C9S Ca2 C8S 27.6(2) . . ?
C9S Ca2 C11A 134.5(2) . . ?
C9S Ca2 C12S 57.1(3) . . ?
C9S Ca2 C13S 48.1(2) . . ?
C9S Ca2 C35A 116.5(2) . . ?
C10S Ca2 Ca1 133.8(2) . . ?
C10S Ca2 H 130.4(17) . . ?
C10S Ca2 HA 118(2) . . ?
C10S Ca2 C8S 49.1(2) . . ?
C10S Ca2 C9S 27.9(2) . . ?
C10S Ca2 C11A 114.1(2) . . ?
C10S Ca2 C11S 27.9(3) . . ?
C10S Ca2 C12A 117.6(3) . . ?
C10S Ca2 C12S 49.3(3) . . ?
C10S Ca2 C13S 56.5(3) . . ?
C10S Ca2 C35A 90.6(2) . . ?
C11A Ca2 Ca1 107.68(14) . . ?
C11A Ca2 H 82.5(17) . . ?
C11A Ca2 HA 127(3) . . ?
C11S Ca2 Ca1 116.4(3) . . ?
C11S Ca2 H 102.7(17) . . ?
C11S Ca2 HA 118(3) . . ?
C11S Ca2 C8S 56.9(3) . . ?
C11S Ca2 C9S 49.0(3) . . ?
C11S Ca2 C11A 112.3(2) . . ?
C11S Ca2 C12A 129.1(3) . . ?
C11S Ca2 C12S 27.7(3) . . ?
C11S Ca2 C13S 47.8(3) . . ?
C11S Ca2 C35A 84.3(2) . . ?
C12A Ca2 Ca1 108.51(15) . . ?
C12A Ca2 H 98.0(17) . . ?
C12A Ca2 HA 112(3) . . ?
C12A Ca2 C8S 146.7(2) . . ?
C12A Ca2 C9S 124.9(2) . . ?
C12A Ca2 C11A 26.83(19) . . ?
C12A Ca2 C12S 153.2(3) . . ?
C12A Ca2 C13S 173.1(2) . . ?
C12A Ca2 C35A 51.3(2) . . ?
C12S Ca2 Ca1 89.0(2) . . ?
C12S Ca2 H 83.3(17) . . ?
C12S Ca2 HA 94(3) . . ?
C12S Ca2 C8S 48.7(3) . . ?
C12S Ca2 C11A 129.2(2) . . ?
C12S Ca2 C13S 26.9(2) . . ?
C12S Ca2 C35A 102.4(3) . . ?
C13S Ca2 Ca1 77.35(18) . . ?
C13S Ca2 H 88.8(17) . . ?
C13S Ca2 HA 71(3) . . ?
C13S Ca2 C11A 155.9(2) . . ?
C13S Ca2 C35A 129.1(2) . . ?
C35A Ca2 Ca1 121.38(15) . . ?
C35A Ca2 H 86.0(17) . . ?
C35A Ca2 HA 151(2) . . ?
C35A Ca2 C11A 28.16(19) . . ?
C1 N1 Ca1 126.6(5) . . ?
C1 N1 C12 104.0(6) . . ?
C12 N1 Ca1 98.0(4) . . ?
C1A N1A Ca2 127.3(5) . . ?
C12A N1A Ca2 96.2(4) . . ?
C12A N1A C1A 103.9(6) . . ?
N1 C1 C2 128.3(7) . . ?
N1 C1 C6 112.6(6) . . ?
C6 C1 C2 119.1(6) . . ?
N1A C1A C2A 128.4(6) . . ?
C6A C1A N1A 113.7(6) . . ?
C6A C1A C2A 117.9(6) . . ?
C2S C1S Ca1 74.7(5) . . ?
C2S C1S C6S 115.8(9) . . ?
C2S C1S C7S 122.7(9) . . ?
C6S C1S Ca1 71.6(5) . . ?
C6S C1S C7S 121.4(8) . . ?
C7S C1S Ca1 120.5(6) . . ?
C1 C2 C13 125.8(6) . . ?
C3 C2 C1 116.1(7) . . ?
C3 C2 C13 117.9(6) . . ?
C1A C2A C13A 124.1(7) . . ?
C3A C2A C1A 116.8(6) . . ?
C3A C2A C13A 119.0(7) . . ?
Ca1 C2S H2S 120.4 . . ?
C1S C2S Ca1 78.6(5) . . ?
C1S C2S H2S 118.9 . . ?
C3S C2S Ca1 73.0(5) . . ?
C3S C2S C1S 122.2(10) . . ?
C3S C2S H2S 118.9 . . ?
C2 C3 H3 117.3 . . ?
C4 C3 C2 125.5(6) . . ?
C4 C3 H3 117.3 . . ?
C2A C3A H3A 117.0 . . ?
C4A C3A C2A 126.0(7) . . ?
C4A C3A H3A 117.0 . . ?
Ca1 C3S H3S 116.2 . . ?
C2S C3S Ca1 80.8(5) . . ?
C2S C3S H3S 119.4 . . ?
C2S C3S C4S 121.2(9) . . ?
C4S C3S Ca1 74.1(6) . . ?
C4S C3S H3S 119.4 . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 C27 120.9(6) . . ?
C5 C4 C27 121.1(6) . . ?
C3A C4A C5A 115.7(7) . . ?
C3A C4A C27A 120.8(8) . . ?
C3A C4A C27" 125.9(15) . . ?
C5A C4A C27A 123.3(7) . . ?
C5A C4A C27" 114.8(15) . . ?
Ca1 C4S H4S 114.6 . . ?
C3S C4S Ca1 78.9(6) . . ?
C3S C4S H4S 119.9 . . ?
C3S C4S C5S 120.2(10) . . ?
C5S C4S Ca1 77.1(5) . . ?
C5S C4S H4S 119.9 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(7) . . ?
C6 C5 H5 120.7 . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A C4A 121.0(7) . . ?
C6A C5A H5A 119.5 . . ?
Ca1 C5S H5S 117.3 . . ?
C4S C5S Ca1 74.5(5) . . ?
C4S C5S H5S 120.7 . . ?
C6S C5S Ca1 78.5(5) . . ?
C6S C5S C4S 118.7(10) . . ?
C6S C5S H5S 120.7 . . ?
C1 C6 C7 105.6(6) . . ?
C5 C6 C1 122.6(6) . . ?
C5 C6 C7 131.5(7) . . ?
C1A C6A C5A 122.6(7) . . ?
C1A C6A C7A 105.0(6) . . ?
C5A C6A C7A 132.4(7) . . ?
Ca1 C6S H6S 115.7 . . ?
C1S C6S Ca1 81.0(5) . . ?
C1S C6S H6S 119.1 . . ?
C5S C6S Ca1 74.6(5) . . ?
C5S C6S C1S 121.9(9) . . ?
C5S C6S H6S 119.1 . . ?
C8 C7 C6 132.5(7) . . ?
C8 C7 C12 123.4(7) . . ?
C12 C7 C6 104.0(6) . . ?
C6A C7A C12A 106.4(6) . . ?
C8A C7A C6A 132.7(7) . . ?
C8A C7A C12A 120.8(7) . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C7A C8A H8A 121.4 . . ?
C7A C8A C9A 117.3(7) . . ?
C9A C8A H8A 121.4 . . ?
C9S C8S Ca2 73.7(5) . . ?
C9S C8S C13S 118.0(8) . . ?
C9S C8S C14S 121.9(8) . . ?
C13S C8S Ca2 77.1(5) . . ?
C13S C8S C14S 120.0(8) . . ?
C14S C8S Ca2 121.0(6) . . ?
C8 C9 C31 121.7(8) . . ?
C8 C9 C31' 117.8(8) . . ?
C10 C9 C8 115.7(7) . . ?
C10 C9 C31 119.9(8) . . ?
C10 C9 C31' 123.5(8) . . ?
C8A C9A C31A 116.5(7) . . ?
C10A C9A C8A 120.4(6) . . ?
C10A C9A C31A 123.1(6) . . ?
Ca2 C9S H9S 117.8 . . ?
C8S C9S Ca2 78.8(5) . . ?
C8S C9S H9S 119.6 . . ?
C10S C9S Ca2 74.5(5) . . ?
C10S C9S C8S 120.7(9) . . ?
C10S C9S H9S 119.6 . . ?
C9 C10 H10 116.6 . . ?
C11 C10 C9 126.8(7) . . ?
C11 C10 H10 116.6 . . ?
C9A C10A H10A 118.2 . . ?
C11A C10A C9A 123.6(7) . . ?
C11A C10A H10A 118.2 . . ?
Ca2 C10S H10S 116.6 . . ?
C9S C10S Ca2 77.6(5) . . ?
C9S C10S H10S 120.4 . . ?
C11S C10S Ca2 76.2(6) . . ?
C11S C10S C9S 119.3(10) . . ?
C11S C10S H10S 120.4 . . ?
C10 C11 Ca1 142.3(6) . . ?
C10 C11 C12 116.3(6) . . ?
C10 C11 C35 118.2(6) . . ?
C12 C11 Ca1 67.4(4) . . ?
C12 C11 C35 125.2(6) . . ?
C35 C11 Ca1 73.6(5) . . ?
C10A C11A Ca2 140.6(5) . . ?
C10A C11A C12A 117.6(7) . . ?
C10A C11A C35A 118.7(6) . . ?
C12A C11A Ca2 67.1(4) . . ?
C12A C11A C35A 123.6(6) . . ?
C35A C11A Ca2 72.7(4) . . ?
Ca2 C11S H11S 116.5 . . ?
C10S C11S Ca2 75.8(6) . . ?
C10S C11S H11S 119.1 . . ?
C10S C11S C12S 121.7(9) . . ?
C12S C11S Ca2 79.1(6) . . ?
C12S C11S H11S 119.1 . . ?
N1 C12 Ca1 53.8(3) . . ?
N1 C12 C7 113.8(6) . . ?
N1 C12 C11 127.9(6) . . ?
C7 C12 Ca1 135.3(5) . . ?
C7 C12 C11 118.2(6) . . ?
C11 C12 Ca1 85.5(4) . . ?
N1A C12A Ca2 55.4(4) . . ?
N1A C12A C7A 111.0(6) . . ?
N1A C12A C11A 128.8(7) . . ?
C7A C12A Ca2 135.2(5) . . ?
C11A C12A Ca2 86.1(5) . . ?
C11A C12A C7A 120.1(6) . . ?
Ca2 C12S H12S 118.5 . . ?
C11S C12S Ca2 73.3(6) . . ?
C11S C12S H12S 120.9 . . ?
C13S C12S Ca2 78.3(5) . . ?
C13S C12S C11S 118.1(10) . . ?
C13S C12S H12S 120.9 . . ?
C14 C13 C2 122.3(7) . . ?
C14 C13 C18 117.1(7) . . ?
C18 C13 C2 120.1(7) . . ?
C14A C13A C2A 118.7(7) . . ?
C14A C13A C18A 119.3(6) . . ?
C18A C13A C2A 121.1(6) . . ?
Ca2 C13S H13S 121.8 . . ?
C8S C13S Ca2 75.6(5) . . ?
C8S C13S H13S 118.9 . . ?
C12S C13S Ca2 74.8(5) . . ?
C12S C13S C8S 122.1(9) . . ?
C12S C13S H13S 118.9 . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.4(7) . . ?
C15 C14 H14 118.3 . . ?
C13A C14A H14A 119.5 . . ?
C13A C14A C15A 121.0(7) . . ?
C15A C14A H14A 119.5 . . ?
C8S C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
C8S C14S H14D 109.5 . . ?
H14B C14S H14C 109.5 . . ?
H14B C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
C14 C15 C16 117.1(7) . . ?
C14 C15 C19 122.4(7) . . ?
C16 C15 C19 120.2(7) . . ?
C14A C15A C19A 122.1(7) . . ?
C16A C15A C14A 117.1(6) . . ?
C16A C15A C19A 120.8(7) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(7) . . ?
C17 C16 H16 119.2 . . ?
C15A C16A H16A 118.0 . . ?
C17A C16A C15A 123.9(7) . . ?
C17A C16A H16A 118.0 . . ?
C16 C17 C23 117.5(7) . . ?
C18 C17 C16 118.7(7) . . ?
C18 C17 C23 123.8(7) . . ?
C16A C17A C18A 116.5(7) . . ?
C16A C17A C23A 122.2(7) . . ?
C18A C17A C23A 121.3(7) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 C13 122.0(7) . . ?
C17 C18 H18 119.0 . . ?
C13A C18A C17A 122.0(6) . . ?
C13A C18A H18A 119.0 . . ?
C17A C18A H18A 119.0 . . ?
C15 C19 C22 111.1(7) . . ?
C20 C19 C15 112.5(7) . . ?
C20 C19 C21 110.5(8) . . ?
C20 C19 C22 107.0(8) . . ?
C21 C19 C15 108.5(8) . . ?
C21 C19 C22 107.1(8) . . ?
C15A C19A C20A 112.8(6) . . ?
C15A C19A C21A 108.0(7) . . ?
C15A C19A C22A 110.7(7) . . ?
C20A C19A C21A 108.3(7) . . ?
C20A C19A C22A 106.1(7) . . ?
C22A C19A C21A 111.0(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C17 C23 C24 110.8(6) . . ?
C17 C23 C25 109.5(6) . . ?
C17 C23 C26 111.0(6) . . ?
C24 C23 C25 108.2(6) . . ?
C26 C23 C24 108.9(7) . . ?
C26 C23 C25 108.4(6) . . ?
C17A C23A C24A 114.2(8) . . ?
C17A C23A C25A 108.5(8) . . ?
C17A C23A C26A 109.7(9) . . ?
C17A C23A C24" 111.6(14) . . ?
C17A C23A C25" 108.9(13) . . ?
C24A C23A C25A 111.3(11) . . ?
C26A C23A C24A 107.1(10) . . ?
C26A C23A C25A 105.8(10) . . ?
C24" C23A C25" 101.6(17) . . ?
C26" C23A C17A 119.2(15) . . ?
C26" C23A C24" 106(2) . . ?
C26" C23A C25" 108(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C27 C28 112.9(6) . . ?
C4 C27 C29 109.1(6) . . ?
C28 C27 C29 107.2(7) . . ?
C30 C27 C4 108.6(7) . . ?
C30 C27 C28 110.9(7) . . ?
C30 C27 C29 108.1(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9A C31A C33A 110.4(6) . . ?
C9A C31A C34A 109.0(6) . . ?
C32A C31A C9A 112.9(6) . . ?
C32A C31A C33A 107.9(7) . . ?
C32A C31A C34A 107.7(7) . . ?
C34A C31A C33A 108.8(7) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C11 C35 Ca1 79.1(4) . . ?
C36 C35 Ca1 103.6(5) . . ?
C36 C35 C11 120.6(7) . . ?
C40 C35 Ca1 95.3(5) . . ?
C40 C35 C11 119.5(7) . . ?
C40 C35 C36 119.2(6) . . ?
C11A C35A Ca2 79.2(4) . . ?
C36A C35A Ca2 102.5(4) . . ?
C36A C35A C11A 120.0(7) . . ?
C40A C35A Ca2 94.5(4) . . ?
C40A C35A C11A 122.0(7) . . ?
C40A C35A C36A 117.7(7) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H36 120.0 . . ?
C35A C36A H36A 118.8 . . ?
C37A C36A C35A 122.4(7) . . ?
C37A C36A H36A 118.8 . . ?
C36 C37 C41 119.2(7) . . ?
C38 C37 C36 118.7(7) . . ?
C38 C37 C41 122.1(7) . . ?
C36A C37A C38A 117.4(7) . . ?
C36A C37A C41A 123.1(8) . . ?
C38A C37A C41A 119.5(7) . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.2(7) . . ?
C39 C38 H38 118.9 . . ?
C37A C38A H38A 118.9 . . ?
C39A C38A C37A 122.2(7) . . ?
C39A C38A H38A 118.9 . . ?
C38 C39 C45 121.6(7) . . ?
C40 C39 C38 118.7(7) . . ?
C40 C39 C45 119.6(7) . . ?
C38A C39A C45A 121.8(7) . . ?
C40A C39A C38A 117.0(8) . . ?
C40A C39A C45A 121.1(7) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 120.9(7) . . ?
C39 C40 H40 119.5 . . ?
C35A C40A H40A 118.4 . . ?
C39A C40A C35A 123.2(7) . . ?
C39A C40A H40A 118.4 . . ?
C37 C41 C43 107.6(7) . . ?
C42 C41 C37 114.2(8) . . ?
C42 C41 C43 103.5(9) . . ?
C42 C41 C44 115.3(9) . . ?
C44 C41 C37 112.9(7) . . ?
C44 C41 C43 101.6(9) . . ?
C37A C41A C42A 112.2(6) . . ?
C37A C41A C43A 108.6(7) . . ?
C37A C41A C44A 108.4(6) . . ?
C42A C41A C43A 111.0(7) . . ?
C42A C41A C44A 108.5(7) . . ?
C44A C41A C43A 108.0(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41A C44A H44D 109.5 . . ?
C41A C44A H44E 109.5 . . ?
C41A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C39 C45 C47 106.0(8) . . ?
C39 C45 C47' 106.3(13) . . ?
C46 C45 C39 115.6(8) . . ?
C46 C45 C47 104.7(10) . . ?
C46 C45 C48 113.3(11) . . ?
C48 C45 C39 108.7(10) . . ?
C48 C45 C47 107.9(9) . . ?
C46' C45 C39 105.0(13) . . ?
C46' C45 C47' 105.5(19) . . ?
C48' C45 C39 111(2) . . ?
C48' C45 C46' 97(2) . . ?
C48' C45 C47' 129(3) . . ?
C46A C45A C39A 113.8(8) . . ?
C46A C45A C47A 108.5(8) . . ?
C46A C45A C48A 106.8(9) . . ?
C47A C45A C39A 109.4(8) . . ?
C47A C45A C48A 108.0(8) . . ?
C48A C45A C39A 110.1(7) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C4A C27A C28A 108.3(11) . . ?
C29A C27A C4A 116.9(10) . . ?
C29A C27A C28A 101.6(11) . . ?
C30A C27A C4A 112.0(12) . . ?
C30A C27A C28A 105.1(14) . . ?
C30A C27A C29A 111.7(14) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32 C31 C9 107.2(12) . . ?
C33 C31 C9 118.5(11) . . ?
C33 C31 C32 109.8(14) . . ?
C34 C31 C9 110(3) . . ?
C34 C31 C32 109(3) . . ?
C34 C31 C33 103(3) . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C31 C33 H33D 109.5 . . ?
C31 C33 H33E 109.5 . . ?
C31 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C31 C34 H34D 109.5 . . ?
C31 C34 H34E 109.5 . . ?
C31 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C45 C46 H46D 109.5 . . ?
C45 C46 H46E 109.5 . . ?
C45 C46 H46F 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C45 C47 H47D 109.5 . . ?
C45 C47 H47E 109.5 . . ?
C45 C47 H47F 109.5 . . ?
H47D C47 H47E 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C45 C48 H48D 109.5 . . ?
C45 C48 H48E 109.5 . . ?
C45 C48 H48F 109.5 . . ?
H48D C48 H48E 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C23A C24" H24G 109.5 . . ?
C23A C24" H24H 109.5 . . ?
C23A C24" H24I 109.5 . . ?
H24G C24" H24H 109.5 . . ?
H24G C24" H24I 109.5 . . ?
H24H C24" H24I 109.5 . . ?
C23A C25" H25G 109.5 . . ?
C23A C25" H25H 109.5 . . ?
C23A C25" H25I 109.5 . . ?
H25G C25" H25H 109.5 . . ?
H25G C25" H25I 109.5 . . ?
H25H C25" H25I 109.5 . . ?
C23A C26" H26G 109.5 . . ?
C23A C26" H26H 109.5 . . ?
C23A C26" H26I 109.5 . . ?
H26G C26" H26H 109.5 . . ?
H26G C26" H26I 109.5 . . ?
H26H C26" H26I 109.5 . . ?
C4A C27" C28" 89(4) . . ?
C29" C27" C4A 110(3) . . ?
C29" C27" C28" 97(4) . . ?
C30" C27" C4A 126(4) . . ?
C30" C27" C28" 113(5) . . ?
C30" C27" C29" 115(5) . . ?
C27" C28" H28G 109.5 . . ?
C27" C28" H28H 109.5 . . ?
C27" C28" H28I 109.5 . . ?
H28G C28" H28H 109.5 . . ?
H28G C28" H28I 109.5 . . ?
H28H C28" H28I 109.5 . . ?
C27" C29" H29G 109.5 . . ?
C27" C29" H29H 109.5 . . ?
C27" C29" H29I 109.5 . . ?
H29G C29" H29H 109.5 . . ?
H29G C29" H29I 109.5 . . ?
H29H C29" H29I 109.5 . . ?
C27" C30" H30G 109.5 . . ?
C27" C30" H30H 109.5 . . ?
C27" C30" H30I 109.5 . . ?
H30G C30" H30H 109.5 . . ?
H30G C30" H30I 109.5 . . ?
H30H C30" H30I 109.5 . . ?
C32' C31' C9 104.3(13) . . ?
C33' C31' C9 113(3) . . ?
C33' C31' C32' 113(3) . . ?
C33' C31' C34' 103(3) . . ?
C34' C31' C9 118.5(13) . . ?
C34' C31' C32' 105.1(14) . . ?
C31' C32' H32G 109.5 . . ?
C31' C32' H32H 109.5 . . ?
C31' C32' H32I 109.5 . . ?
H32G C32' H32H 109.5 . . ?
H32G C32' H32I 109.5 . . ?
H32H C32' H32I 109.5 . . ?
C31' C33' H33G 109.5 . . ?
C31' C33' H33H 109.5 . . ?
C31' C33' H33I 109.5 . . ?
H33G C33' H33H 109.5 . . ?
H33G C33' H33I 109.5 . . ?
H33H C33' H33I 109.5 . . ?
C31' C34' H34G 109.5 . . ?
C31' C34' H34H 109.5 . . ?
C31' C34' H34I 109.5 . . ?
H34G C34' H34H 109.5 . . ?
H34G C34' H34I 109.5 . . ?
H34H C34' H34I 109.5 . . ?
C45 C46' H46G 109.5 . . ?
C45 C46' H46H 109.5 . . ?
C45 C46' H46I 109.5 . . ?
H46G C46' H46H 109.5 . . ?
H46G C46' H46I 109.5 . . ?
H46H C46' H46I 109.5 . . ?
C45 C47' H47G 109.5 . . ?
C45 C47' H47H 109.5 . . ?
C45 C47' H47I 109.5 . . ?
H47G C47' H47H 109.5 . . ?
H47G C47' H47I 109.5 . . ?
H47H C47' H47I 109.5 . . ?
C45 C48' H48G 109.5 . . ?
C45 C48' H48H 109.5 . . ?
C45 C48' H48I 109.5 . . ?
H48G C48' H48H 109.5 . . ?
H48G C48' H48I 109.5 . . ?
H48H C48' H48I 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
Ca1 N1 C1 C2 -67.8(9) . . . . ?
Ca1 N1 C1 C6 110.9(6) . . . . ?
Ca1 N1 C12 C7 -129.8(6) . . . . ?
Ca1 N1 C12 C11 46.2(8) . . . . ?
Ca1 C1S C2S C3S -61.4(8) . . . . ?
Ca1 C1S C6S C5S 65.5(7) . . . . ?
Ca1 C2S C3S C4S -65.0(9) . . . . ?
Ca1 C3S C4S C5S -67.8(8) . . . . ?
Ca1 C4S C5S C6S -67.1(7) . . . . ?
Ca1 C5S C6S C1S -68.8(7) . . . . ?
Ca1 C11 C12 N1 -35.8(7) . . . . ?
Ca1 C11 C12 C7 140.1(7) . . . . ?
Ca1 C11 C35 C36 99.4(7) . . . . ?
Ca1 C11 C35 C40 -89.9(7) . . . . ?
Ca1 C35 C36 C37 -108.6(8) . . . . ?
Ca1 C35 C40 C39 111.7(8) . . . . ?
Ca2 N1A C1A C2A -69.4(9) . . . . ?
Ca2 N1A C1A C6A 109.0(6) . . . . ?
Ca2 N1A C12A C7A -131.1(5) . . . . ?
Ca2 N1A C12A C11A 48.6(8) . . . . ?
Ca2 C8S C9S C10S 64.3(8) . . . . ?
Ca2 C8S C13S C12S -61.3(8) . . . . ?
Ca2 C9S C10S C11S 66.2(8) . . . . ?
Ca2 C10S C11S C12S 67.3(9) . . . . ?
Ca2 C11A C12A N1A -38.2(7) . . . . ?
Ca2 C11A C12A C7A 141.5(7) . . . . ?
Ca2 C11A C35A C36A 98.3(6) . . . . ?
Ca2 C11A C35A C40A -88.5(6) . . . . ?
Ca2 C11S C12S C13S 66.4(8) . . . . ?
Ca2 C12S C13S C8S 61.7(8) . . . . ?
Ca2 C35A C36A C37A -106.5(7) . . . . ?
Ca2 C35A C40A C39A 109.0(7) . . . . ?
N1 C1 C2 C3 175.9(7) . . . . ?
N1 C1 C2 C13 -8.4(12) . . . . ?
N1 C1 C6 C5 -175.2(6) . . . . ?
N1 C1 C6 C7 -0.5(8) . . . . ?
N1A C1A C2A C3A 176.2(7) . . . . ?
N1A C1A C2A C13A -8.1(12) . . . . ?
N1A C1A C6A C5A -177.9(7) . . . . ?
N1A C1A C6A C7A 0.4(8) . . . . ?
C1 N1 C12 Ca1 131.0(6) . . . . ?
C1 N1 C12 C7 1.2(8) . . . . ?
C1 N1 C12 C11 177.2(7) . . . . ?
C1 C2 C3 C4 -1.4(11) . . . . ?
C1 C2 C13 C14 134.1(7) . . . . ?
C1 C2 C13 C18 -53.2(10) . . . . ?
C1 C6 C7 C8 -176.2(9) . . . . ?
C1 C6 C7 C12 1.1(7) . . . . ?
C1A N1A C12A Ca2 130.8(6) . . . . ?
C1A N1A C12A C7A -0.3(8) . . . . ?
C1A N1A C12A C11A 179.4(7) . . . . ?
C1A C2A C3A C4A 2.4(13) . . . . ?
C1A C2A C13A C14A 137.0(8) . . . . ?
C1A C2A C13A C18A -53.6(12) . . . . ?
C1A C6A C7A C8A -175.2(8) . . . . ?
C1A C6A C7A C12A -0.5(8) . . . . ?
C1S C2S C3S Ca1 64.1(8) . . . . ?
C1S C2S C3S C4S -0.9(15) . . . . ?
C2 C1 C6 C5 3.7(10) . . . . ?
C2 C1 C6 C7 178.4(6) . . . . ?
C2 C3 C4 C5 4.7(11) . . . . ?
C2 C3 C4 C27 -177.8(7) . . . . ?
C2 C13 C14 C15 170.4(7) . . . . ?
C2 C13 C18 C17 -170.4(6) . . . . ?
C2A C1A C6A C5A 0.7(11) . . . . ?
C2A C1A C6A C7A 179.0(6) . . . . ?
C2A C3A C4A C5A -1.0(13) . . . . ?
C2A C3A C4A C27A 173.3(11) . . . . ?
C2A C3A C4A C27" -158(3) . . . . ?
C2A C13A C14A C15A 168.3(8) . . . . ?
C2A C13A C18A C17A -165.8(8) . . . . ?
C2S C1S C6S Ca1 -62.0(7) . . . . ?
C2S C1S C6S C5S 3.5(12) . . . . ?
C2S C3S C4S Ca1 68.5(9) . . . . ?
C2S C3S C4S C5S 0.7(15) . . . . ?
C3 C2 C13 C14 -50.3(10) . . . . ?
C3 C2 C13 C18 122.4(7) . . . . ?
C3 C4 C5 C6 -3.7(10) . . . . ?
C3 C4 C27 C28 -171.4(7) . . . . ?
C3 C4 C27 C29 -52.4(10) . . . . ?
C3 C4 C27 C30 65.2(9) . . . . ?
C3A C2A C13A C14A -47.4(12) . . . . ?
C3A C2A C13A C18A 122.0(9) . . . . ?
C3A C4A C5A C6A -0.6(12) . . . . ?
C3A C4A C27A C28A -95.1(12) . . . . ?
C3A C4A C27A C29A 18.7(16) . . . . ?
C3A C4A C27A C30A 149.4(14) . . . . ?
C3A C4A C27" C28" -96(3) . . . . ?
C3A C4A C27" C29" 2(4) . . . . ?
C3A C4A C27" C30" 146(5) . . . . ?
C3S C4S C5S Ca1 68.8(9) . . . . ?
C3S C4S C5S C6S 1.7(13) . . . . ?
C4 C5 C6 C1 -0.3(10) . . . . ?
C4 C5 C6 C7 -173.6(7) . . . . ?
C4A C5A C6A C1A 0.8(12) . . . . ?
C4A C5A C6A C7A -177.0(8) . . . . ?
C4S C5S C6S Ca1 65.0(7) . . . . ?
C4S C5S C6S C1S -3.8(12) . . . . ?
C5 C4 C27 C28 6.1(10) . . . . ?
C5 C4 C27 C29 125.1(7) . . . . ?
C5 C4 C27 C30 -117.3(8) . . . . ?
C5 C6 C7 C8 -2.1(14) . . . . ?
C5 C6 C7 C12 175.2(8) . . . . ?
C5A C4A C27A C28A 78.7(14) . . . . ?
C5A C4A C27A C29A -167.4(10) . . . . ?
C5A C4A C27A C30A -36.7(19) . . . . ?
C5A C4A C27" C28" 107(3) . . . . ?
C5A C4A C27" C29" -156(3) . . . . ?
C5A C4A C27" C30" -12(6) . . . . ?
C5A C6A C7A C8A 2.8(14) . . . . ?
C5A C6A C7A C12A 177.5(8) . . . . ?
C6 C1 C2 C3 -2.7(10) . . . . ?
C6 C1 C2 C13 172.9(7) . . . . ?
C6 C7 C8 C9 177.4(8) . . . . ?
C6 C7 C12 Ca1 -63.3(8) . . . . ?
C6 C7 C12 N1 -1.5(8) . . . . ?
C6 C7 C12 C11 -177.9(6) . . . . ?
C6A C1A C2A C3A -2.1(11) . . . . ?
C6A C1A C2A C13A 173.5(8) . . . . ?
C6A C7A C8A C9A 173.5(7) . . . . ?
C6A C7A C12A Ca2 -61.0(8) . . . . ?
C6A C7A C12A N1A 0.5(8) . . . . ?
C6A C7A C12A C11A -179.2(6) . . . . ?
C6S C1S C2S Ca1 60.2(7) . . . . ?
C6S C1S C2S C3S -1.1(12) . . . . ?
C7 C8 C9 C10 -1.9(14) . . . . ?
C7 C8 C9 C31 159.5(10) . . . . ?
C7 C8 C9 C31' -163.0(10) . . . . ?
C7A C8A C9A C10A 3.6(10) . . . . ?
C7A C8A C9A C31A -178.9(7) . . . . ?
C7S C1S C2S Ca1 -116.7(8) . . . . ?
C7S C1S C2S C3S -178.1(9) . . . . ?
C7S C1S C6S Ca1 115.0(8) . . . . ?
C7S C1S C6S C5S -179.5(8) . . . . ?
C8 C7 C12 Ca1 114.3(8) . . . . ?
C8 C7 C12 N1 176.2(8) . . . . ?
C8 C7 C12 C11 -0.3(12) . . . . ?
C8 C9 C10 C11 3.5(15) . . . . ?
C8 C9 C31 C32 41.7(16) . . . . ?
C8 C9 C31 C33 -83.2(15) . . . . ?
C8 C9 C31 C34 160(3) . . . . ?
C8 C9 C31' C32' -60.1(16) . . . . ?
C8 C9 C31' C33' 176(3) . . . . ?
C8 C9 C31' C34' 56.3(17) . . . . ?
C8A C7A C12A Ca2 114.5(7) . . . . ?
C8A C7A C12A N1A 176.0(7) . . . . ?
C8A C7A C12A C11A -3.8(11) . . . . ?
C8A C9A C10A C11A -2.4(11) . . . . ?
C8A C9A C31A C32A -170.8(7) . . . . ?
C8A C9A C31A C33A -49.9(9) . . . . ?
C8A C9A C31A C34A 69.5(9) . . . . ?
C8S C9S C10S Ca2 -66.5(8) . . . . ?
C8S C9S C10S C11S -0.2(13) . . . . ?
C9 C10 C11 Ca1 -89.9(12) . . . . ?
C9 C10 C11 C12 -3.3(14) . . . . ?
C9 C10 C11 C35 170.5(9) . . . . ?
C9A C10A C11A Ca2 -88.7(11) . . . . ?
C9A C10A C11A C12A -2.0(11) . . . . ?
C9A C10A C11A C35A 173.7(7) . . . . ?
C9S C8S C13S Ca2 63.3(7) . . . . ?
C9S C8S C13S C12S 2.0(13) . . . . ?
C9S C10S C11S Ca2 -67.0(8) . . . . ?
C9S C10S C11S C12S 0.4(14) . . . . ?
C10 C9 C31 C32 -157.7(12) . . . . ?
C10 C9 C31 C33 77.4(15) . . . . ?
C10 C9 C31 C34 -40(3) . . . . ?
C10 C9 C31' C32' 140.4(14) . . . . ?
C10 C9 C31' C33' 17(3) . . . . ?
C10 C9 C31' C34' -103.3(16) . . . . ?
C10 C11 C12 Ca1 -138.6(7) . . . . ?
C10 C11 C12 N1 -174.3(8) . . . . ?
C10 C11 C12 C7 1.5(11) . . . . ?
C10 C11 C35 Ca1 141.0(7) . . . . ?
C10 C11 C35 C36 -119.6(9) . . . . ?
C10 C11 C35 C40 51.1(12) . . . . ?
C10A C9A C31A C32A 6.7(11) . . . . ?
C10A C9A C31A C33A 127.6(8) . . . . ?
C10A C9A C31A C34A -113.0(8) . . . . ?
C10A C11A C12A Ca2 -136.6(6) . . . . ?
C10A C11A C12A N1A -174.8(7) . . . . ?
C10A C11A C12A C7A 4.9(10) . . . . ?
C10A C11A C35A Ca2 138.8(7) . . . . ?
C10A C11A C35A C36A -122.9(7) . . . . ?
C10A C11A C35A C40A 50.3(10) . . . . ?
C10S C11S C12S Ca2 -65.7(9) . . . . ?
C10S C11S C12S C13S 0.7(14) . . . . ?
C11 C35 C36 C37 166.1(8) . . . . ?
C11 C35 C40 C39 -167.9(8) . . . . ?
C11A C35A C36A C37A 168.9(7) . . . . ?
C11A C35A C40A C39A -171.0(7) . . . . ?
C11S C12S C13S Ca2 -63.6(8) . . . . ?
C11S C12S C13S C8S -1.9(14) . . . . ?
C12 N1 C1 C2 -179.1(7) . . . . ?
C12 N1 C1 C6 -0.4(8) . . . . ?
C12 C7 C8 C9 0.5(13) . . . . ?
C12 C11 C35 Ca1 -45.8(7) . . . . ?
C12 C11 C35 C36 53.7(12) . . . . ?
C12 C11 C35 C40 -135.7(8) . . . . ?
C12A N1A C1A C2A -178.4(7) . . . . ?
C12A N1A C1A C6A -0.1(8) . . . . ?
C12A C7A C8A C9A -0.5(10) . . . . ?
C12A C11A C35A Ca2 -45.8(7) . . . . ?
C12A C11A C35A C36A 52.5(10) . . . . ?
C12A C11A C35A C40A -134.4(7) . . . . ?
C13 C2 C3 C4 -177.4(7) . . . . ?
C13 C14 C15 C16 1.1(11) . . . . ?
C13 C14 C15 C19 -172.8(7) . . . . ?
C13A C2A C3A C4A -173.5(8) . . . . ?
C13A C14A C15A C16A 0.2(12) . . . . ?
C13A C14A C15A C19A -176.4(8) . . . . ?
C13S C8S C9S Ca2 -65.2(8) . . . . ?
C13S C8S C9S C10S -0.9(13) . . . . ?
C14 C13 C18 C17 2.6(10) . . . . ?
C14 C15 C16 C17 0.1(11) . . . . ?
C14 C15 C19 C20 -18.9(11) . . . . ?
C14 C15 C19 C21 103.6(9) . . . . ?
C14 C15 C19 C22 -138.9(8) . . . . ?
C14A C13A C18A C17A 3.5(13) . . . . ?
C14A C15A C16A C17A -1.3(13) . . . . ?
C14A C15A C19A C20A -13.5(12) . . . . ?
C14A C15A C19A C21A 106.1(9) . . . . ?
C14A C15A C19A C22A -132.2(8) . . . . ?
C14S C8S C9S Ca2 116.8(8) . . . . ?
C14S C8S C9S C10S -179.0(8) . . . . ?
C14S C8S C13S Ca2 -118.6(8) . . . . ?
C14S C8S C13S C12S -179.9(8) . . . . ?
C15 C16 C17 C18 0.0(11) . . . . ?
C15 C16 C17 C23 -176.7(6) . . . . ?
C15A C16A C17A C18A 3.3(13) . . . . ?
C15A C16A C17A C23A -176.9(8) . . . . ?
C16 C15 C19 C20 167.3(8) . . . . ?
C16 C15 C19 C21 -70.1(10) . . . . ?
C16 C15 C19 C22 47.4(10) . . . . ?
C16 C17 C18 C13 -1.5(10) . . . . ?
C16 C17 C23 C24 52.1(9) . . . . ?
C16 C17 C23 C25 -67.1(8) . . . . ?
C16 C17 C23 C26 173.2(6) . . . . ?
C16A C15A C19A C20A 170.0(8) . . . . ?
C16A C15A C19A C21A -70.4(10) . . . . ?
C16A C15A C19A C22A 51.3(11) . . . . ?
C16A C17A C18A C13A -4.4(13) . . . . ?
C16A C17A C23A C24A 9.7(15) . . . . ?
C16A C17A C23A C25A -115.1(11) . . . . ?
C16A C17A C23A C26A 129.8(11) . . . . ?
C16A C17A C23A C24" 50.7(18) . . . . ?
C16A C17A C23A C25" -60.6(16) . . . . ?
C16A C17A C23A C26" 175(2) . . . . ?
C18 C13 C14 C15 -2.4(10) . . . . ?
C18 C17 C23 C24 -124.5(8) . . . . ?
C18 C17 C23 C25 116.3(8) . . . . ?
C18 C17 C23 C26 -3.4(9) . . . . ?
C18A C13A C14A C15A -1.3(13) . . . . ?
C18A C17A C23A C24A -170.5(11) . . . . ?
C18A C17A C23A C25A 64.8(12) . . . . ?
C18A C17A C23A C26A -50.3(13) . . . . ?
C18A C17A C23A C24" -129.4(16) . . . . ?
C18A C17A C23A C25" 119.2(15) . . . . ?
C18A C17A C23A C26" -5(2) . . . . ?
C19 C15 C16 C17 174.2(7) . . . . ?
C19A C15A C16A C17A 175.4(8) . . . . ?
C23 C17 C18 C13 175.1(6) . . . . ?
C23A C17A C18A C13A 175.8(8) . . . . ?
C27 C4 C5 C6 178.8(7) . . . . ?
C31A C9A C10A C11A -179.8(7) . . . . ?
C35 C11 C12 Ca1 48.1(8) . . . . ?
C35 C11 C12 N1 12.3(12) . . . . ?
C35 C11 C12 C7 -171.8(8) . . . . ?
C35 C36 C37 C38 3.0(13) . . . . ?
C35 C36 C37 C41 -174.2(8) . . . . ?
C35A C11A C12A Ca2 48.0(7) . . . . ?
C35A C11A C12A N1A 9.8(12) . . . . ?
C35A C11A C12A C7A -170.5(7) . . . . ?
C35A C36A C37A C38A 3.9(11) . . . . ?
C35A C36A C37A C41A -172.8(6) . . . . ?
C36 C35 C40 C39 2.9(12) . . . . ?
C36 C37 C38 C39 0.1(14) . . . . ?
C36 C37 C41 C42 -61.9(13) . . . . ?
C36 C37 C41 C43 52.4(11) . . . . ?
C36 C37 C41 C44 163.8(10) . . . . ?
C36A C35A C40A C39A 2.3(11) . . . . ?
C36A C37A C38A C39A -1.2(11) . . . . ?
C36A C37A C41A C42A 2.1(10) . . . . ?
C36A C37A C41A C43A -121.0(8) . . . . ?
C36A C37A C41A C44A 121.9(8) . . . . ?
C37 C38 C39 C40 -1.8(13) . . . . ?
C37 C38 C39 C45 -179.0(8) . . . . ?
C37A C38A C39A C40A -0.9(11) . . . . ?
C37A C38A C39A C45A -178.0(7) . . . . ?
C38 C37 C41 C42 121.0(11) . . . . ?
C38 C37 C41 C43 -124.7(9) . . . . ?
C38 C37 C41 C44 -13.3(14) . . . . ?
C38 C39 C40 C35 0.2(13) . . . . ?
C38 C39 C45 C46 2.7(15) . . . . ?
C38 C39 C45 C47 118.2(10) . . . . ?
C38 C39 C45 C48 -126.0(10) . . . . ?
C38 C39 C45 C46' -47.6(18) . . . . ?
C38 C39 C45 C47' 64.0(17) . . . . ?
C38 C39 C45 C48' -151(2) . . . . ?
C38A C37A C41A C42A -174.6(7) . . . . ?
C38A C37A C41A C43A 62.3(9) . . . . ?
C38A C37A C41A C44A -54.8(9) . . . . ?
C38A C39A C40A C35A 0.3(11) . . . . ?
C38A C39A C45A C46A -8.9(12) . . . . ?
C38A C39A C45A C47A 112.7(9) . . . . ?
C38A C39A C45A C48A -128.7(8) . . . . ?
C40 C35 C36 C37 -4.6(12) . . . . ?
C40 C39 C45 C46 -174.5(11) . . . . ?
C40 C39 C45 C47 -59.0(11) . . . . ?
C40 C39 C45 C48 56.8(12) . . . . ?
C40 C39 C45 C46' 135.2(17) . . . . ?
C40 C39 C45 C47' -113.2(16) . . . . ?
C40 C39 C45 C48' 32(2) . . . . ?
C40A C35A C36A C37A -4.5(10) . . . . ?
C40A C39A C45A C46A 174.1(8) . . . . ?
C40A C39A C45A C47A -64.3(10) . . . . ?
C40A C39A C45A C48A 54.2(10) . . . . ?
C41 C37 C38 C39 177.3(8) . . . . ?
C41A C37A C38A C39A 175.7(7) . . . . ?
C45 C39 C40 C35 177.5(8) . . . . ?
C45A C39A C40A C35A 177.5(7) . . . . ?
C27A C4A C5A C6A -174.8(11) . . . . ?
C31 C9 C10 C11 -158.2(10) . . . . ?
C27" C4A C5A C6A 159(2) . . . . ?
C31' C9 C10 C11 163.5(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.816 0.816 -0.816 983.0 222.9 '2 toluene'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2338915'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H146 Ca2 N2 O2'
_chemical_formula_sum            'C104 H146 Ca2 N2 O2'
_chemical_formula_weight         1536.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.084(4)
_cell_length_b                   13.602(4)
_cell_length_c                   14.178(4)
_cell_angle_alpha                74.332(6)
_cell_angle_beta                 86.407(7)
_cell_angle_gamma                76.759(6)
_cell_volume                     2364.9(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2111
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_correction_T_min  0.4249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0916 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.7527.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28201
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4312
_reflns_number_total             8309
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8309
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1097P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2225
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C45 \\sim C47'-C45
 with sigma of 0.02
 C48'-C45 \\sim C48-C45
 with sigma of 0.02
 C46-C45 \\sim C46'-C45
 with sigma of 0.02
 O1S-C1S' \\sim O1S-C1S
 with sigma of 0.02
 C3S-C2S \\sim C2S'-C3S'
 with sigma of 0.02
 C3S'-C4S' \\sim C4S-C3S
 with sigma of 0.02
 C1S-C2S \\sim C2S'-C1S'
 with sigma of 0.02
 O1S-C4S \\sim O1S-C4S'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C47') \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1S) \\sim Ueq, Uanis(C1S') \\sim Ueq, Uanis(C2S') \\sim Ueq, Uanis(C2S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C47') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C47') \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
Uanis(C48') = Uanis(C48)
Uanis(C47) = Uanis(C47')
Uanis(C46) = Uanis(C46')
Uanis(C3S) = Uanis(C3S')
Uanis(C2S) = Uanis(C2S')
Uanis(C4S) = Uanis(C4S')
Uanis(C1S') = Uanis(C1S)
4. Others
 Sof(C48')=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C46)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C47)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(1)
 Sof(C46')=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47')=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=Sof(C48)=Sof(H48D)=Sof(H48E)=Sof(H48F)=FVAR(1)
 Sof(C1S)=Sof(H1SC)=Sof(H1SD)=Sof(C2S)=Sof(H2SC)=Sof(H2SD)=Sof(C3S)=Sof(H3SC)=
 Sof(H3SD)=Sof(C4S)=Sof(H4SC)=Sof(H4SD)=1-FVAR(2)
 Sof(C1S')=Sof(H1SA)=Sof(H1SB)=Sof(C2S')=Sof(H2SA)=Sof(H2SB)=Sof(C3S')=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S')=Sof(H4SA)=Sof(H4SB)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1S'(H1SA,H1SB), C2S'(H2SA,H2SB), C3S'(H3SA,H3SB), C4S'(H4SA,H4SB), C1S(H1SC,
 H1SD), C2S(H2SC,H2SD), C3S(H3SC,H3SD), C4S(H4SC,H4SD)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C14(H14), C16(H16), C18(H18), C36(H36),
 C38(H38), C40(H40)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46'(H46A,H46B,H46C), C47'(H47A,H47B,H47C), C48'(H48A,H48B,H48C),
 C46(H46D,H46E,H46F), C47(H47D,H47E,H47F), C48(H48D,H48E,H48F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.53504(7) 0.50687(8) 0.87835(7) 0.0353(3) Uani 1 1 d . . . . .
H H 0.483(3) 0.599(3) 0.977(3) 0.040(12) Uiso 1 1 d . . . . .
O1S O 0.7007(3) 0.5440(3) 0.8628(2) 0.0420(8) Uani 1 1 d D . . . .
N1 N 0.4135(2) 0.5656(3) 0.7505(2) 0.0208(8) Uani 1 1 d . . . . .
C1 C 0.3610(3) 0.4839(3) 0.7704(3) 0.0207(9) Uani 1 1 d . . . . .
C2 C 0.4077(3) 0.3754(3) 0.7895(3) 0.0201(9) Uani 1 1 d . . . . .
C3 C 0.3405(3) 0.3062(3) 0.8128(3) 0.0212(9) Uani 1 1 d . . . . .
H3 H 0.3710 0.2333 0.8272 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2309(3) 0.3373(3) 0.8165(3) 0.0211(9) Uani 1 1 d . . . . .
C5 C 0.1862(3) 0.4451(3) 0.7968(3) 0.0218(9) Uani 1 1 d . . . . .
H5 H 0.1121 0.4687 0.7980 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2500(3) 0.5172(3) 0.7754(3) 0.0207(9) Uani 1 1 d . . . . .
C7 C 0.2308(3) 0.6310(3) 0.7523(3) 0.0203(9) Uani 1 1 d . . . . .
C8 C 0.1403(3) 0.7107(3) 0.7430(3) 0.0229(9) Uani 1 1 d . . . . .
H8 H 0.0732 0.6937 0.7524 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1480(3) 0.8147(3) 0.7199(3) 0.0215(9) Uani 1 1 d . . . . .
C10 C 0.2482(3) 0.8369(3) 0.7075(3) 0.0232(9) Uani 1 1 d . . . . .
H10 H 0.2532 0.9081 0.6924 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3410(3) 0.7602(3) 0.7160(3) 0.0202(9) Uani 1 1 d . . . . .
C12 C 0.3316(3) 0.6551(3) 0.7378(3) 0.0205(9) Uani 1 1 d . . . . .
C13 C 0.5235(3) 0.3397(3) 0.7795(3) 0.0214(9) Uani 1 1 d . . . . .
C14 C 0.5872(3) 0.2816(3) 0.8607(3) 0.0221(9) Uani 1 1 d . . . . .
H14 H 0.5556 0.2630 0.9232 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6967(3) 0.2504(3) 0.8519(3) 0.0209(9) Uani 1 1 d . . . . .
C16 C 0.7399(3) 0.2757(3) 0.7580(3) 0.0247(10) Uani 1 1 d . . . . .
H16 H 0.8137 0.2543 0.7506 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6792(3) 0.3314(3) 0.6740(3) 0.0259(10) Uani 1 1 d . . . . .
C18 C 0.5711(3) 0.3650(3) 0.6872(3) 0.0229(9) Uani 1 1 d . . . . .
H18 H 0.5289 0.4060 0.6323 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7664(3) 0.1956(3) 0.9432(3) 0.0262(10) Uani 1 1 d . . . . .
C20 C 0.7045(4) 0.1450(4) 1.0303(3) 0.0434(13) Uani 1 1 d . . . . .
H20A H 0.6524 0.1995 1.0510 0.065 Uiso 1 1 calc R U . . .
H20B H 0.7527 0.1056 1.0846 0.065 Uiso 1 1 calc R U . . .
H20C H 0.6687 0.0974 1.0113 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8572(3) 0.1087(4) 0.9228(3) 0.0349(11) Uani 1 1 d . . . . .
H21A H 0.8283 0.0566 0.9036 0.052 Uiso 1 1 calc R U . . .
H21B H 0.8996 0.0749 0.9821 0.052 Uiso 1 1 calc R U . . .
H21C H 0.9013 0.1396 0.8698 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8115(4) 0.2787(4) 0.9712(4) 0.0456(13) Uani 1 1 d . . . . .
H22A H 0.8601 0.2449 1.0263 0.068 Uiso 1 1 calc R U . . .
H22B H 0.7541 0.3301 0.9902 0.068 Uiso 1 1 calc R U . . .
H22C H 0.8490 0.3142 0.9151 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7320(3) 0.3502(4) 0.5717(3) 0.0287(10) Uani 1 1 d . . . . .
C24 C 0.7690(4) 0.2438(4) 0.5471(4) 0.0504(14) Uani 1 1 d . . . . .
H24A H 0.7089 0.2115 0.5494 0.076 Uiso 1 1 calc R U . . .
H24B H 0.8217 0.1978 0.5950 0.076 Uiso 1 1 calc R U . . .
H24C H 0.7998 0.2546 0.4813 0.076 Uiso 1 1 calc R U . . .
C25 C 0.8248(4) 0.4010(5) 0.5704(4) 0.0567(16) Uani 1 1 d . . . . .
H25A H 0.8564 0.4129 0.5049 0.085 Uiso 1 1 calc R U . . .
H25B H 0.8771 0.3547 0.6185 0.085 Uiso 1 1 calc R U . . .
H25C H 0.8004 0.4680 0.5868 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6551(4) 0.4212(4) 0.4918(3) 0.0343(11) Uani 1 1 d . . . . .
H26A H 0.6915 0.4331 0.4286 0.051 Uiso 1 1 calc R U . . .
H26B H 0.6273 0.4884 0.5073 0.051 Uiso 1 1 calc R U . . .
H26C H 0.5971 0.3878 0.4884 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1584(3) 0.2594(3) 0.8390(3) 0.0261(10) Uani 1 1 d . . . . .
C28 C 0.0759(4) 0.2884(4) 0.7579(3) 0.0367(11) Uani 1 1 d . . . . .
H28A H 0.0331 0.2357 0.7711 0.055 Uiso 1 1 calc R U . . .
H28B H 0.1112 0.2909 0.6945 0.055 Uiso 1 1 calc R U . . .
H28C H 0.0306 0.3571 0.7561 0.055 Uiso 1 1 calc R U . . .
C29 C 0.1031(3) 0.2609(4) 0.9379(3) 0.0317(11) Uani 1 1 d . . . . .
H29A H 0.0577 0.2105 0.9528 0.048 Uiso 1 1 calc R U . . .
H29B H 0.0606 0.3312 0.9343 0.048 Uiso 1 1 calc R U . . .
H29C H 0.1559 0.2418 0.9896 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2189(4) 0.1465(3) 0.8475(4) 0.0347(11) Uani 1 1 d . . . . .
H30A H 0.2700 0.1249 0.9009 0.052 Uiso 1 1 calc R U . . .
H30B H 0.2557 0.1425 0.7859 0.052 Uiso 1 1 calc R U . . .
H30C H 0.1695 0.0999 0.8612 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0466(3) 0.9024(3) 0.7061(3) 0.0247(10) Uani 1 1 d . . . . .
C32 C 0.0692(4) 1.0125(4) 0.6735(4) 0.0545(15) Uani 1 1 d . . . . .
H32A H 0.1046 1.0218 0.6097 0.082 Uiso 1 1 calc R U . . .
H32B H 0.1143 1.0211 0.7219 0.082 Uiso 1 1 calc R U . . .
H32C H 0.0029 1.0649 0.6679 0.082 Uiso 1 1 calc R U . . .
C33 C -0.0147(4) 0.8919(5) 0.8034(4) 0.0533(15) Uani 1 1 d . . . . .
H33A H -0.0808 0.9447 0.7938 0.080 Uiso 1 1 calc R U . . .
H33B H 0.0275 0.9023 0.8532 0.080 Uiso 1 1 calc R U . . .
H33C H -0.0298 0.8219 0.8252 0.080 Uiso 1 1 calc R U . . .
C34 C -0.0234(4) 0.8922(4) 0.6279(4) 0.0430(13) Uani 1 1 d . . . . .
H34A H -0.0462 0.8259 0.6506 0.064 Uiso 1 1 calc R U . . .
H34B H 0.0163 0.8936 0.5668 0.064 Uiso 1 1 calc R U . . .
H34C H -0.0850 0.9505 0.6164 0.064 Uiso 1 1 calc R U . . .
C35 C 0.4441(3) 0.7921(3) 0.6970(3) 0.0231(9) Uani 1 1 d . . . . .
C36 C 0.5073(3) 0.7718(3) 0.6175(3) 0.0242(10) Uani 1 1 d . . . . .
H36 H 0.4880 0.7303 0.5803 0.029 Uiso 1 1 calc R U . . .
C37 C 0.5975(3) 0.8109(3) 0.5922(3) 0.0231(9) Uani 1 1 d . . . . .
C38 C 0.6268(3) 0.8669(3) 0.6519(3) 0.0267(10) Uani 1 1 d . . . . .
H38 H 0.6898 0.8915 0.6371 0.032 Uiso 1 1 calc R U . . .
C39 C 0.5674(3) 0.8881(3) 0.7320(3) 0.0236(9) Uani 1 1 d . . . . .
C40 C 0.4758(3) 0.8493(3) 0.7533(3) 0.0237(9) Uani 1 1 d . . . . .
H40 H 0.4341 0.8625 0.8077 0.028 Uiso 1 1 calc R U . . .
C41 C 0.6611(3) 0.8022(4) 0.4988(3) 0.0298(10) Uani 1 1 d . . . . .
C42 C 0.6198(4) 0.7363(4) 0.4432(3) 0.0433(13) Uani 1 1 d . . . . .
H42A H 0.6636 0.7313 0.3853 0.065 Uiso 1 1 calc R U . . .
H42B H 0.5471 0.7698 0.4227 0.065 Uiso 1 1 calc R U . . .
H42C H 0.6224 0.6660 0.4862 0.065 Uiso 1 1 calc R U . . .
C43 C 0.7780(4) 0.7540(4) 0.5220(4) 0.0461(13) Uani 1 1 d . . . . .
H43A H 0.8175 0.7560 0.4607 0.069 Uiso 1 1 calc R U . . .
H43B H 0.7863 0.6813 0.5611 0.069 Uiso 1 1 calc R U . . .
H43C H 0.8047 0.7942 0.5590 0.069 Uiso 1 1 calc R U . . .
C44 C 0.6499(4) 0.9138(4) 0.4308(3) 0.0452(13) Uani 1 1 d . . . . .
H44A H 0.6814 0.9556 0.4623 0.068 Uiso 1 1 calc R U . . .
H44B H 0.5754 0.9464 0.4182 0.068 Uiso 1 1 calc R U . . .
H44C H 0.6860 0.9103 0.3687 0.068 Uiso 1 1 calc R U . . .
C45 C 0.6008(3) 0.9518(4) 0.7942(3) 0.0301(10) Uani 1 1 d D . . . .
C1S' C 0.738(3) 0.558(6) 0.954(3) 0.044(2) Uani 0.17(2) 1 d D U P A 1
H1SA H 0.7251 0.5026 1.0124 0.052 Uiso 0.17(2) 1 calc R U P A 1
H1SB H 0.7058 0.6277 0.9638 0.052 Uiso 0.17(2) 1 calc R U P A 1
C2S' C 0.853(3) 0.546(4) 0.928(3) 0.051(2) Uani 0.17(2) 1 d D U P A 1
H2SA H 0.8929 0.4747 0.9600 0.062 Uiso 0.17(2) 1 calc R U P A 1
H2SB H 0.8827 0.5974 0.9489 0.062 Uiso 0.17(2) 1 calc R U P A 1
C3S' C 0.858(4) 0.566(5) 0.817(3) 0.065(3) Uani 0.17(2) 1 d D . P A 1
H3SA H 0.8928 0.6251 0.7894 0.079 Uiso 0.17(2) 1 calc R U P A 1
H3SB H 0.9019 0.5031 0.8004 0.079 Uiso 0.17(2) 1 calc R U P A 1
C4S' C 0.751(4) 0.590(5) 0.773(2) 0.057(3) Uani 0.17(2) 1 d D . P A 1
H4SA H 0.7223 0.6665 0.7484 0.069 Uiso 0.17(2) 1 calc R U P A 1
H4SB H 0.7491 0.5549 0.7210 0.069 Uiso 0.17(2) 1 calc R U P A 1
C46' C 0.7062(15) 0.976(2) 0.7700(18) 0.054(2) Uani 0.242(7) 1 d D . P B 1
H46A H 0.7528 0.9426 0.8266 0.081 Uiso 0.242(7) 1 calc R U P B 1
H46B H 0.6996 1.0520 0.7532 0.081 Uiso 0.242(7) 1 calc R U P B 1
H46C H 0.7356 0.9495 0.7140 0.081 Uiso 0.242(7) 1 calc R U P B 1
C47' C 0.617(2) 0.8762(18) 0.9005(13) 0.062(2) Uani 0.242(7) 1 d D U P B 1
H47A H 0.5495 0.8629 0.9276 0.093 Uiso 0.242(7) 1 calc R U P B 1
H47B H 0.6479 0.9087 0.9423 0.093 Uiso 0.242(7) 1 calc R U P B 1
H47C H 0.6648 0.8099 0.8977 0.093 Uiso 0.242(7) 1 calc R U P B 1
C48' C 0.5063(5) 1.0212(6) 0.8308(6) 0.048(2) Uani 0.758(7) 1 d D . P B 1
H48A H 0.4669 1.0712 0.7747 0.072 Uiso 0.758(7) 1 calc R U P B 1
H48B H 0.5308 1.0594 0.8712 0.072 Uiso 0.758(7) 1 calc R U P B 1
H48C H 0.4607 0.9775 0.8700 0.072 Uiso 0.758(7) 1 calc R U P B 1
C1S C 0.7622(7) 0.5644(10) 0.9357(6) 0.044(2) Uani 0.83(2) 1 d D U P A 2
H1SC H 0.7690 0.5071 0.9968 0.052 Uiso 0.83(2) 1 calc R U P A 2
H1SD H 0.7280 0.6311 0.9512 0.052 Uiso 0.83(2) 1 calc R U P A 2
C2S C 0.8687(6) 0.5707(8) 0.8897(9) 0.051(2) Uani 0.83(2) 1 d D U P A 2
H2SC H 0.8993 0.6210 0.9116 0.062 Uiso 0.83(2) 1 calc R U P A 2
H2SD H 0.9178 0.5013 0.9064 0.062 Uiso 0.83(2) 1 calc R U P A 2
C3S C 0.8464(7) 0.6075(10) 0.7824(8) 0.065(3) Uani 0.83(2) 1 d D . P A 2
H3SC H 0.9091 0.5850 0.7441 0.079 Uiso 0.83(2) 1 calc R U P A 2
H3SD H 0.8233 0.6847 0.7610 0.079 Uiso 0.83(2) 1 calc R U P A 2
C4S C 0.7598(8) 0.5558(10) 0.7713(6) 0.057(3) Uani 0.83(2) 1 d D . P A 2
H4SC H 0.7137 0.5995 0.7158 0.069 Uiso 0.83(2) 1 calc R U P A 2
H4SD H 0.7893 0.4865 0.7590 0.069 Uiso 0.83(2) 1 calc R U P A 2
C46 C 0.6521(7) 1.0390(6) 0.7281(5) 0.054(2) Uani 0.758(7) 1 d D U P B 2
H46D H 0.7131 1.0071 0.6944 0.081 Uiso 0.758(7) 1 calc R U P B 2
H46E H 0.6746 1.0782 0.7687 0.081 Uiso 0.758(7) 1 calc R U P B 2
H46F H 0.6009 1.0867 0.6796 0.081 Uiso 0.758(7) 1 calc R U P B 2
C47 C 0.6854(7) 0.8812(6) 0.8658(6) 0.062(2) Uani 0.758(7) 1 d D U P B 2
H47D H 0.6572 0.8244 0.9096 0.093 Uiso 0.758(7) 1 calc R U P B 2
H47E H 0.7081 0.9221 0.9046 0.093 Uiso 0.758(7) 1 calc R U P B 2
H47F H 0.7454 0.8516 0.8295 0.093 Uiso 0.758(7) 1 calc R U P B 2
C48 C 0.5273(18) 0.968(2) 0.8805(16) 0.048(2) Uani 0.242(7) 1 d D U P B 2
H48D H 0.4549 0.9963 0.8567 0.072 Uiso 0.242(7) 1 calc R U P B 2
H48E H 0.5486 1.0182 0.9098 0.072 Uiso 0.242(7) 1 calc R U P B 2
H48F H 0.5315 0.9014 0.9299 0.072 Uiso 0.242(7) 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
Ca1 Ca1 3.480(2) 2_667 ?
Ca1 H 2.10(4) . ?
Ca1 O1S 2.321(3) . ?
Ca1 N1 2.335(3) . ?
Ca1 C1 2.940(4) . ?
Ca1 C2 3.226(4) . ?
Ca1 C13 3.011(4) . ?
Ca1 C14 3.058(4) . ?
Ca1 C1S' 3.20(3) . ?
O1S C1S' 1.480(18) . ?
O1S C4S' 1.449(19) . ?
O1S C1S 1.466(6) . ?
O1S C4S 1.458(7) . ?
N1 C1 1.393(5) . ?
N1 C12 1.404(5) . ?
C1 C2 1.420(6) . ?
C1 C6 1.423(5) . ?
C2 C3 1.394(5) . ?
C2 C13 1.491(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(5) . ?
C4 C5 1.405(6) . ?
C4 C27 1.538(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
C6 C7 1.457(6) . ?
C7 C8 1.396(6) . ?
C7 C12 1.420(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(6) . ?
C9 C10 1.402(6) . ?
C9 C31 1.550(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(6) . ?
C11 C12 1.410(6) . ?
C11 C35 1.497(6) . ?
C13 C14 1.405(6) . ?
C13 C18 1.404(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(5) . ?
C15 C16 1.399(6) . ?
C15 C19 1.541(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(6) . ?
C17 C18 1.400(6) . ?
C17 C23 1.549(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.525(6) . ?
C19 C21 1.546(6) . ?
C19 C22 1.537(6) . ?
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 C24 1.542(7) . ?
C23 C25 1.525(6) . ?
C23 C26 1.529(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.537(6) . ?
C27 C29 1.539(6) . ?
C27 C30 1.535(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 C32 1.534(7) . ?
C31 C33 1.542(6) . ?
C31 C34 1.535(6) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.406(6) . ?
C35 C40 1.393(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(6) . ?
C37 C38 1.402(6) . ?
C37 C41 1.537(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(6) . ?
C39 C40 1.400(6) . ?
C39 C45 1.535(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.539(6) . ?
C41 C43 1.539(6) . ?
C41 C44 1.543(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46' 1.489(16) . ?
C45 C47' 1.573(17) . ?
C45 C48' 1.529(8) . ?
C45 C46 1.556(8) . ?
C45 C47 1.518(8) . ?
C45 C48 1.541(16) . ?
C1S' H1SA 0.9900 . ?
C1S' H1SB 0.9900 . ?
C1S' C2S' 1.51(2) . ?
C2S' H2SA 0.9900 . ?
C2S' H2SB 0.9900 . ?
C2S' C3S' 1.52(2) . ?
C3S' H3SA 0.9900 . ?
C3S' H3SB 0.9900 . ?
C3S' C4S' 1.50(2) . ?
C4S' H4SA 0.9900 . ?
C4S' H4SB 0.9900 . ?
C46' H46A 0.9800 . ?
C46' H46B 0.9800 . ?
C46' H46C 0.9800 . ?
C47' H47A 0.9800 . ?
C47' H47B 0.9800 . ?
C47' H47C 0.9800 . ?
C48' H48A 0.9800 . ?
C48' H48B 0.9800 . ?
C48' H48C 0.9800 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S C2S 1.512(8) . ?
C2S H2SC 0.9900 . ?
C2S H2SD 0.9900 . ?
C2S C3S 1.492(10) . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
C3S C4S 1.500(9) . ?
C4S H4SC 0.9900 . ?
C4S H4SD 0.9900 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 H47F 0.9800 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 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
Ca1 Ca1 H 37.0(12) 2_667 . ?
O1S Ca1 Ca1 104.90(9) . 2_667 ?
O1S Ca1 H 93.5(11) . . ?
O1S Ca1 N1 123.02(12) . . ?
O1S Ca1 C1 144.32(11) . . ?
O1S Ca1 C2 137.66(11) . . ?
O1S Ca1 C13 111.50(12) . . ?
O1S Ca1 C14 100.97(11) . . ?
O1S Ca1 C1S' 25.2(7) . . ?
N1 Ca1 Ca1 123.19(9) . 2_667 ?
N1 Ca1 H 106.5(12) . . ?
N1 Ca1 C1 27.72(11) . . ?
N1 Ca1 C2 50.71(11) . . ?
N1 Ca1 C13 67.12(11) . . ?
N1 Ca1 C14 93.58(11) . . ?
N1 Ca1 C1S' 142.0(12) . . ?
C1 Ca1 Ca1 110.53(9) . 2_667 ?
C1 Ca1 H 112.3(11) . . ?
C1 Ca1 C2 26.10(10) . . ?
C1 Ca1 C13 50.16(11) . . ?
C1 Ca1 C14 73.24(11) . . ?
C1 Ca1 C1S' 168.6(10) . . ?
C2 Ca1 Ca1 110.47(8) . 2_667 ?
C2 Ca1 H 128.8(11) . . ?
C13 Ca1 Ca1 123.53(9) . 2_667 ?
C13 Ca1 H 153.7(11) . . ?
C13 Ca1 C2 27.38(10) . . ?
C13 Ca1 C14 26.75(10) . . ?
C13 Ca1 C1S' 128.8(10) . . ?
C14 Ca1 Ca1 106.28(9) . 2_667 ?
C14 Ca1 H 143.3(12) . . ?
C14 Ca1 C2 47.36(10) . . ?
C14 Ca1 C1S' 109.4(12) . . ?
C1S' Ca1 Ca1 79.7(7) . 2_667 ?
C1S' Ca1 H 72.6(14) . . ?
C1S' Ca1 C2 155.9(11) . . ?
C1S' O1S Ca1 113.0(19) . . ?
C4S' O1S Ca1 127(2) . . ?
C4S' O1S C1S' 116(3) . . ?
C1S O1S Ca1 129.0(4) . . ?
C4S O1S Ca1 122.9(4) . . ?
C4S O1S C1S 108.1(6) . . ?
C1 N1 Ca1 101.1(2) . . ?
C1 N1 C12 103.4(3) . . ?
C12 N1 Ca1 124.7(2) . . ?
N1 C1 Ca1 51.20(18) . . ?
N1 C1 C2 126.6(3) . . ?
N1 C1 C6 113.6(3) . . ?
C2 C1 Ca1 88.2(2) . . ?
C2 C1 C6 119.7(3) . . ?
C6 C1 Ca1 133.2(3) . . ?
C1 C2 Ca1 65.6(2) . . ?
C1 C2 C13 120.2(3) . . ?
C3 C2 Ca1 144.2(3) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 C13 122.6(4) . . ?
C13 C2 Ca1 68.3(2) . . ?
C2 C3 H3 118.0 . . ?
C2 C3 C4 124.1(4) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C27 123.0(4) . . ?
C5 C4 C27 119.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 104.6(3) . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 C7 134.5(4) . . ?
C8 C7 C6 133.9(4) . . ?
C8 C7 C12 120.6(4) . . ?
C12 C7 C6 105.5(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 118.4(4) . . ?
C8 C9 C31 119.6(4) . . ?
C10 C9 C31 122.0(4) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 C9 123.6(4) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 117.2(4) . . ?
C10 C11 C35 119.5(4) . . ?
C12 C11 C35 123.2(4) . . ?
N1 C12 C7 112.8(3) . . ?
N1 C12 C11 127.2(4) . . ?
C11 C12 C7 120.0(4) . . ?
C2 C13 Ca1 84.4(2) . . ?
C14 C13 Ca1 78.5(2) . . ?
C14 C13 C2 121.6(4) . . ?
C18 C13 Ca1 107.2(2) . . ?
C18 C13 C2 119.9(4) . . ?
C18 C13 C14 118.5(4) . . ?
Ca1 C14 H14 87.1 . . ?
C13 C14 Ca1 74.8(2) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.7(4) . . ?
C15 C14 Ca1 108.2(3) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C19 120.9(3) . . ?
C16 C15 C14 117.4(4) . . ?
C16 C15 C19 121.7(4) . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 123.1(4) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C23 119.9(4) . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 C23 122.8(4) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.9(4) . . ?
C17 C18 H18 119.1 . . ?
C15 C19 C21 111.3(3) . . ?
C20 C19 C15 112.1(3) . . ?
C20 C19 C21 107.4(4) . . ?
C20 C19 C22 108.4(4) . . ?
C22 C19 C15 108.0(3) . . ?
C22 C19 C21 109.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C17 108.4(4) . . ?
C25 C23 C17 110.8(3) . . ?
C25 C23 C24 110.3(4) . . ?
C25 C23 C26 108.1(4) . . ?
C26 C23 C17 111.6(3) . . ?
C26 C23 C24 107.5(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C27 C29 109.4(3) . . ?
C28 C27 C4 110.5(3) . . ?
C28 C27 C29 109.6(3) . . ?
C30 C27 C4 112.4(3) . . ?
C30 C27 C28 107.8(4) . . ?
C30 C27 C29 107.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C9 112.7(4) . . ?
C32 C31 C33 108.5(4) . . ?
C32 C31 C34 107.7(4) . . ?
C33 C31 C9 109.4(3) . . ?
C34 C31 C9 110.0(3) . . ?
C34 C31 C33 108.5(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C11 120.7(3) . . ?
C40 C35 C11 120.7(4) . . ?
C40 C35 C36 118.5(4) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.5(4) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 117.7(4) . . ?
C36 C37 C41 123.1(4) . . ?
C38 C37 C41 119.1(4) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.8(4) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C40 117.4(4) . . ?
C38 C39 C45 121.2(4) . . ?
C40 C39 C45 121.3(4) . . ?
C35 C40 C39 122.0(4) . . ?
C35 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C37 C41 C42 112.2(4) . . ?
C37 C41 C43 111.4(4) . . ?
C37 C41 C44 107.6(4) . . ?
C42 C41 C44 107.9(4) . . ?
C43 C41 C42 108.7(4) . . ?
C43 C41 C44 108.9(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C47' 105.2(9) . . ?
C39 C45 C46 110.1(4) . . ?
C39 C45 C48 115.2(9) . . ?
C46' C45 C39 114.7(9) . . ?
C46' C45 C47' 102.6(14) . . ?
C46' C45 C48' 126.0(10) . . ?
C48' C45 C39 111.9(4) . . ?
C48' C45 C47' 89.7(12) . . ?
C47 C45 C39 109.2(4) . . ?
C47 C45 C46 105.9(5) . . ?
C47 C45 C48 90.1(12) . . ?
C48 C45 C46 123.1(11) . . ?
Ca1 C1S' H1SA 81.2 . . ?
Ca1 C1S' H1SB 99.3 . . ?
O1S C1S' Ca1 41.9(12) . . ?
O1S C1S' H1SA 112.2 . . ?
O1S C1S' H1SB 112.2 . . ?
O1S C1S' C2S' 98(3) . . ?
H1SA C1S' H1SB 109.8 . . ?
C2S' C1S' Ca1 137(2) . . ?
C2S' C1S' H1SA 112.2 . . ?
C2S' C1S' H1SB 112.2 . . ?
C1S' C2S' H2SA 110.6 . . ?
C1S' C2S' H2SB 110.6 . . ?
C1S' C2S' C3S' 106(3) . . ?
H2SA C2S' H2SB 108.7 . . ?
C3S' C2S' H2SA 110.6 . . ?
C3S' C2S' H2SB 110.6 . . ?
C2S' C3S' H3SA 109.3 . . ?
C2S' C3S' H3SB 109.3 . . ?
H3SA C3S' H3SB 107.9 . . ?
C4S' C3S' C2S' 112(4) . . ?
C4S' C3S' H3SA 109.3 . . ?
C4S' C3S' H3SB 109.3 . . ?
O1S C4S' C3S' 95(3) . . ?
O1S C4S' H4SA 112.7 . . ?
O1S C4S' H4SB 112.7 . . ?
C3S' C4S' H4SA 112.7 . . ?
C3S' C4S' H4SB 112.7 . . ?
H4SA C4S' H4SB 110.1 . . ?
C45 C46' H46A 109.5 . . ?
C45 C46' H46B 109.5 . . ?
C45 C46' H46C 109.5 . . ?
H46A C46' H46B 109.5 . . ?
H46A C46' H46C 109.5 . . ?
H46B C46' H46C 109.5 . . ?
C45 C47' H47A 109.5 . . ?
C45 C47' H47B 109.5 . . ?
C45 C47' H47C 109.5 . . ?
H47A C47' H47B 109.5 . . ?
H47A C47' H47C 109.5 . . ?
H47B C47' H47C 109.5 . . ?
C45 C48' H48A 109.5 . . ?
C45 C48' H48B 109.5 . . ?
C45 C48' H48C 109.5 . . ?
H48A C48' H48B 109.5 . . ?
H48A C48' H48C 109.5 . . ?
H48B C48' H48C 109.5 . . ?
O1S C1S H1SC 110.6 . . ?
O1S C1S H1SD 110.6 . . ?
O1S C1S C2S 105.9(5) . . ?
H1SC C1S H1SD 108.7 . . ?
C2S C1S H1SC 110.6 . . ?
C2S C1S H1SD 110.6 . . ?
C1S C2S H2SC 111.0 . . ?
C1S C2S H2SD 111.0 . . ?
H2SC C2S H2SD 109.0 . . ?
C3S C2S C1S 103.8(6) . . ?
C3S C2S H2SC 111.0 . . ?
C3S C2S H2SD 111.0 . . ?
C2S C3S H3SC 111.1 . . ?
C2S C3S H3SD 111.1 . . ?
C2S C3S C4S 103.2(8) . . ?
H3SC C3S H3SD 109.1 . . ?
C4S C3S H3SC 111.1 . . ?
C4S C3S H3SD 111.1 . . ?
O1S C4S C3S 106.7(6) . . ?
O1S C4S H4SC 110.4 . . ?
O1S C4S H4SD 110.4 . . ?
C3S C4S H4SC 110.4 . . ?
C3S C4S H4SD 110.4 . . ?
H4SC C4S H4SD 108.6 . . ?
C45 C46 H46D 109.5 . . ?
C45 C46 H46E 109.5 . . ?
C45 C46 H46F 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C45 C47 H47D 109.5 . . ?
C45 C47 H47E 109.5 . . ?
C45 C47 H47F 109.5 . . ?
H47D C47 H47E 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C45 C48 H48D 109.5 . . ?
C45 C48 H48E 109.5 . . ?
C45 C48 H48F 109.5 . . ?
H48D C48 H48E 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 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
Ca1 O1S C1S' C2S' 163(3) . . . . ?
Ca1 O1S C4S' C3S' -167(3) . . . . ?
Ca1 O1S C1S C2S 173.3(5) . . . . ?
Ca1 O1S C4S C3S 164.7(8) . . . . ?
Ca1 N1 C1 C2 -49.7(4) . . . . ?
Ca1 N1 C1 C6 127.3(3) . . . . ?
Ca1 N1 C12 C7 -112.0(3) . . . . ?
Ca1 N1 C12 C11 66.1(5) . . . . ?
Ca1 C1 C2 C3 140.2(3) . . . . ?
Ca1 C1 C2 C13 -42.8(3) . . . . ?
Ca1 C1 C6 C5 -120.4(4) . . . . ?
Ca1 C1 C6 C7 60.7(4) . . . . ?
Ca1 C2 C3 C4 86.7(6) . . . . ?
Ca1 C2 C13 C14 72.8(3) . . . . ?
Ca1 C2 C13 C18 -106.6(3) . . . . ?
Ca1 C13 C14 C15 -102.3(4) . . . . ?
Ca1 C13 C18 C17 87.9(4) . . . . ?
Ca1 C14 C15 C16 -85.5(4) . . . . ?
Ca1 C14 C15 C19 91.3(4) . . . . ?
Ca1 C1S' C2S' C3S' 36(7) . . . . ?
O1S C1S' C2S' C3S' 19(5) . . . . ?
O1S C1S C2S C3S 28.0(10) . . . . ?
N1 C1 C2 Ca1 36.5(3) . . . . ?
N1 C1 C2 C3 176.7(3) . . . . ?
N1 C1 C2 C13 -6.3(6) . . . . ?
N1 C1 C6 C5 -178.6(3) . . . . ?
N1 C1 C6 C7 2.5(4) . . . . ?
C1 N1 C12 C7 1.9(4) . . . . ?
C1 N1 C12 C11 -179.9(4) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C1 C2 C13 Ca1 41.8(3) . . . . ?
C1 C2 C13 C14 114.6(4) . . . . ?
C1 C2 C13 C18 -64.8(5) . . . . ?
C1 C6 C7 C8 178.6(4) . . . . ?
C1 C6 C7 C12 -1.2(4) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C1 C6 C7 179.8(3) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C2 C3 C4 C27 177.9(4) . . . . ?
C2 C13 C14 Ca1 -75.9(3) . . . . ?
C2 C13 C14 C15 -178.2(4) . . . . ?
C2 C13 C18 C17 -178.7(4) . . . . ?
C3 C2 C13 Ca1 -141.4(3) . . . . ?
C3 C2 C13 C14 -68.6(5) . . . . ?
C3 C2 C13 C18 112.0(4) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C3 C4 C27 C28 -125.6(4) . . . . ?
C3 C4 C27 C29 113.6(4) . . . . ?
C3 C4 C27 C30 -5.2(5) . . . . ?
C4 C5 C6 C1 1.7(6) . . . . ?
C4 C5 C6 C7 -179.8(4) . . . . ?
C5 C4 C27 C28 53.2(5) . . . . ?
C5 C4 C27 C29 -67.6(5) . . . . ?
C5 C4 C27 C30 173.6(4) . . . . ?
C5 C6 C7 C8 -0.1(8) . . . . ?
C5 C6 C7 C12 -179.8(4) . . . . ?
C6 C1 C2 Ca1 -140.4(4) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C6 C1 C2 C13 176.8(3) . . . . ?
C6 C7 C8 C9 179.8(4) . . . . ?
C6 C7 C12 N1 -0.4(4) . . . . ?
C6 C7 C12 C11 -178.7(3) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C7 C8 C9 C31 177.8(3) . . . . ?
C8 C7 C12 N1 179.8(3) . . . . ?
C8 C7 C12 C11 1.4(5) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C8 C9 C31 C32 -175.7(4) . . . . ?
C8 C9 C31 C33 63.5(5) . . . . ?
C8 C9 C31 C34 -55.6(5) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C9 C10 C11 C35 177.4(4) . . . . ?
C10 C9 C31 C32 2.6(5) . . . . ?
C10 C9 C31 C33 -118.2(4) . . . . ?
C10 C9 C31 C34 122.7(4) . . . . ?
C10 C11 C12 N1 -179.4(3) . . . . ?
C10 C11 C12 C7 -1.4(5) . . . . ?
C10 C11 C35 C36 -114.9(4) . . . . ?
C10 C11 C35 C40 60.4(5) . . . . ?
C11 C35 C36 C37 172.8(4) . . . . ?
C11 C35 C40 C39 -174.4(4) . . . . ?
C12 N1 C1 Ca1 -130.0(3) . . . . ?
C12 N1 C1 C2 -179.8(4) . . . . ?
C12 N1 C1 C6 -2.7(4) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
C12 C11 C35 C36 61.9(5) . . . . ?
C12 C11 C35 C40 -122.8(4) . . . . ?
C13 C2 C3 C4 -175.6(4) . . . . ?
C13 C14 C15 C16 -2.5(6) . . . . ?
C13 C14 C15 C19 174.3(4) . . . . ?
C14 C13 C18 C17 1.9(6) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C14 C15 C19 C20 21.7(5) . . . . ?
C14 C15 C19 C21 142.0(4) . . . . ?
C14 C15 C19 C22 -97.6(5) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C15 C16 C17 C23 -176.0(4) . . . . ?
C16 C15 C19 C20 -161.6(4) . . . . ?
C16 C15 C19 C21 -41.3(5) . . . . ?
C16 C15 C19 C22 79.1(5) . . . . ?
C16 C17 C18 C13 -3.4(6) . . . . ?
C16 C17 C23 C24 67.5(5) . . . . ?
C16 C17 C23 C25 -53.7(6) . . . . ?
C16 C17 C23 C26 -174.3(4) . . . . ?
C18 C13 C14 Ca1 103.5(3) . . . . ?
C18 C13 C14 C15 1.2(6) . . . . ?
C18 C17 C23 C24 -110.4(5) . . . . ?
C18 C17 C23 C25 128.4(5) . . . . ?
C18 C17 C23 C26 7.8(6) . . . . ?
C19 C15 C16 C17 -175.9(4) . . . . ?
C23 C17 C18 C13 174.6(4) . . . . ?
C27 C4 C5 C6 -179.5(3) . . . . ?
C31 C9 C10 C11 -177.7(4) . . . . ?
C35 C11 C12 N1 3.7(6) . . . . ?
C35 C11 C12 C7 -178.3(3) . . . . ?
C35 C36 C37 C38 3.4(6) . . . . ?
C35 C36 C37 C41 -172.2(4) . . . . ?
C36 C35 C40 C39 1.0(6) . . . . ?
C36 C37 C38 C39 -2.7(6) . . . . ?
C36 C37 C41 C42 -5.7(6) . . . . ?
C36 C37 C41 C43 -127.8(4) . . . . ?
C36 C37 C41 C44 112.9(5) . . . . ?
C37 C38 C39 C40 1.1(6) . . . . ?
C37 C38 C39 C45 -178.6(4) . . . . ?
C38 C37 C41 C42 178.8(4) . . . . ?
C38 C37 C41 C43 56.7(5) . . . . ?
C38 C37 C41 C44 -62.6(5) . . . . ?
C38 C39 C40 C35 -0.3(6) . . . . ?
C38 C39 C45 C46' -7.5(13) . . . . ?
C38 C39 C45 C47' -119.5(13) . . . . ?
C38 C39 C45 C48' 144.5(5) . . . . ?
C38 C39 C45 C46 35.7(6) . . . . ?
C38 C39 C45 C47 -80.3(6) . . . . ?
C38 C39 C45 C48 -179.8(13) . . . . ?
C40 C35 C36 C37 -2.6(6) . . . . ?
C40 C39 C45 C46' 172.8(12) . . . . ?
C40 C39 C45 C47' 60.8(13) . . . . ?
C40 C39 C45 C48' -35.2(6) . . . . ?
C40 C39 C45 C46 -144.1(5) . . . . ?
C40 C39 C45 C47 100.0(6) . . . . ?
C40 C39 C45 C48 0.4(13) . . . . ?
C41 C37 C38 C39 173.1(4) . . . . ?
C45 C39 C40 C35 179.5(4) . . . . ?
C1S' O1S C4S' C3S' 37(6) . . . . ?
C1S' C2S' C3S' C4S' 0(7) . . . . ?
C2S' C3S' C4S' O1S -20(6) . . . . ?
C4S' O1S C1S' Ca1 159(4) . . . . ?
C4S' O1S C1S' C2S' -38(6) . . . . ?
C1S O1S C4S C3S -12.7(14) . . . . ?
C1S C2S C3S C4S -35.1(11) . . . . ?
C2S C3S C4S O1S 30.0(13) . . . . ?
C4S O1S C1S C2S -9.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2338914'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H82 Ca N2 Si2'
_chemical_formula_sum            'C54 H82 Ca N2 Si2'
_chemical_formula_weight         855.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.3814(2)
_cell_length_b                   16.1669(2)
_cell_length_c                   20.0917(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.5050(10)
_cell_angle_gamma                90
_cell_volume                     5319.18(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0977 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8527.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8345
_reflns_number_total             10442
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10442
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+5.7667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H52D,H52E,H52F} of C52, {H52A,H52B,H52C} of C52'
 At 1.5 times of:
  {H32A,H32B,H32C} of C32, {H33A,H33B,H33C} of C33, {H42A,H42B,H42C} of C42,
  {H44A,H44B,H44C} of C44, {H28A,H28B,H28C} of C28, {H43A,H43B,H43C} of C43,
  {H30A,H30B,H30C} of C30, {H26D,H26E,H26F} of C26, {H28D,H28E,H28F} of C28',
  {H30D,H30E,H30F} of C30', {H34A,H34B,H34C} of C34, {H29D,H29E,H29F} of C29,
  {H29A,H29B,H29C} of C29', {H21D,H21E,H21F} of C21', {H22D,H22E,H22F} of C22',
  {H24D,H24E,H24F} of C24', {H25A,H25B,H25C} of C25', {H24A,H24B,H24C} of C24,
  {H21A,H21B,H21C} of C21, {H20D,H20E,H20F} of C20, {H20A,H20B,H20C} of C20',
  {H25D,H25E,H25F} of C25, {H26A,H26B,H26C} of C26', {H22A,H22B,H22C} of C22,
  {H49A,H49B,H49C} of C49', {H46A,H46B,H46C} of C46', {H50D,H50E,H50F} of C50,
  {H53D,H53E,H53F} of C53', {H51A,H51B,H51C} of C51, {H53A,H53B,H53C} of C53,
  {H47A,H47B,H47C} of C47, {H49D,H49E,H49F} of C49, {H51D,H51E,H51F} of C51',
  {H46D,H46E,H46F} of C46, {H48A,H48B,H48C} of C48', {H47D,H47E,H47F} of C47',
  {H50A,H50B,H50C} of C50', {H48D,H48E,H48F} of C48, {H54A,H54B,H54C} of C54,
  {H54D,H54E,H54F} of C54'
2. Restrained distances
 C29'-C28'
 2.5 with sigma of 0.02
 Si2-C52' \\sim Si2-C52
 with sigma of 0.02
 C24-C23 \\sim C24'-C23
 with sigma of 0.02
 C22'-C19 \\sim C22-C19
 with sigma of 0.02
 C20'-C19 \\sim C20-C19
 with sigma of 0.02
 C21'-C19 \\sim C21-C19
 with sigma of 0.02
 C25-C23 \\sim C25'-C23
 with sigma of 0.02
 C48'-C45 \\sim C48-C45
 with sigma of 0.02
 Si1-C50' \\sim Si1-C50
 with sigma of 0.02
 Si1-C51 \\sim Si1-C51'
 with sigma of 0.02
 C47-C45 \\sim C47'-C45
 with sigma of 0.02
 Si1-C49 \\sim Si1-C49'
 with sigma of 0.02
 C46-C45 \\sim C46'-C45
 with sigma of 0.02
 C26'-C23 \\sim C26-C23
 with sigma of 0.02
 C28-C27 \\sim C28'-C27
 with sigma of 0.02
 C30-C27 \\sim C30'-C27
 with sigma of 0.02
 C29'-C27 \\sim C29-C27
 with sigma of 0.02
 Si2-C54 \\sim Si2-C54'
 with sigma of 0.02
 Si2-C53 \\sim Si2-C53'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24') \\sim Ueq, Uanis(C25') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C51') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C21') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21') \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22') \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C29') \\sim Ueq, Uanis(C28') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C21') \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22')
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C47') \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C29') \\sim Ueq, Uanis(C28') \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C24') \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C24') = Uanis(C24)
Uanis(C52') = Uanis(C52)
Uanis(C25) = Uanis(C25')
Uanis(C26) = Uanis(C26')
Uanis(Ca1) = Uanis(Ca1')
Uanis(C47') = Uanis(C47)
Uanis(C46) = Uanis(C46')
Uanis(C48') = Uanis(C48)
Uanis(C50') = Uanis(C50)
Uanis(C51') = Uanis(C51)
Uanis(C49') = Uanis(C49)
Uanis(C20') = Uanis(C20)
Uanis(C21') = Uanis(C21)
Uanis(C22') = Uanis(C22)
Uanis(C30') = Uanis(C30)
Uanis(C29') = Uanis(C29)
Uanis(C28') = Uanis(C28)
Uanis(C54) = Uanis(C54')
Uanis(C53) = Uanis(C53')
4. Others
 Sof(C24')=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25')=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C26')=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 Sof(C26)=Sof(H26D)=Sof(H26E)=Sof(H26F)=FVAR(1)
 Sof(Ca1')=1-FVAR(2)
 Sof(Ca1)=FVAR(2)
 Sof(C46')=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47')=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C48')=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(3)
 Sof(C46)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48D)=Sof(H48E)=Sof(H48F)=FVAR(3)
 Sof(C49')=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50')=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=Sof(C51')=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(4)
 Sof(C49)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50)=Sof(H50D)=Sof(H50E)=Sof(H50F)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(4)
 Sof(C20')=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21')=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C22')=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(5)
 Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(5)
 Sof(C28')=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29')=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30')=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(6)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(6)
 Sof(C52')=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53')=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=Sof(C54')=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(7)
 Sof(C52)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(7)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C14(H14), C16(H16), C18(H18), C36(H36),
 C38(H38), C40(H40)
5.b Idealised Me refined as rotating group:
 C20'(H20A,H20B,H20C), C20(H20D,H20E,H20F), C21(H21A,H21B,H21C), C21'(H21D,
 H21E,H21F), C22(H22A,H22B,H22C), C22'(H22D,H22E,H22F), C24(H24A,H24B,H24C),
 C24'(H24D,H24E,H24F), C25'(H25A,H25B,H25C), C25(H25D,H25E,H25F), C26'(H26A,
 H26B,H26C), C26(H26D,H26E,H26F), C28(H28A,H28B,H28C), C28'(H28D,H28E,H28F),
 C29'(H29A,H29B,H29C), C29(H29D,H29E,H29F), C30(H30A,H30B,H30C), C30'(H30D,H30E,
 H30F), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46'(H46A,H46B,H46C),
 C46(H46D,H46E,H46F), C47(H47A,H47B,H47C), C47'(H47D,H47E,H47F), C48'(H48A,H48B,
 H48C), C48(H48D,H48E,H48F), C49'(H49A,H49B,H49C), C49(H49D,H49E,H49F),
 C50'(H50A,H50B,H50C), C50(H50D,H50E,H50F), C51(H51A,H51B,H51C), C51'(H51D,H51E,
 H51F), C52'(H52A,H52B,H52C), C52(H52D,H52E,H52F), C53(H53A,H53B,H53C),
 C53'(H53D,H53E,H53F), C54(H54A,H54B,H54C), C54'(H54D,H54E,H54F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.61598(11) 0.32927(12) 0.61071(9) 0.0244(4) Uani 1 1 d . . . . .
Ca1' Ca 0.5563(2) 0.36857(19) 0.71047(14) 0.0330(2) Uani 0.2020(14) 1 d . . P A
2
Ca1 Ca 0.51772(5) 0.35215(4) 0.68748(3) 0.0330(2) Uani 0.7980(14) 1 d . . P A 1
Si1 Si 0.57622(4) 0.19408(5) 0.79864(3) 0.03417(18) Uani 1 1 d D . . . .
C1 C 0.70023(13) 0.33720(14) 0.61231(10) 0.0235(5) Uani 1 1 d . . . . .
Si2 Si 0.45345(4) 0.32842(5) 0.83385(3) 0.03569(18) Uani 1 1 d D . . . .
N2 N 0.51890(13) 0.28042(14) 0.78476(10) 0.0365(5) Uani 1 1 d . . . . .
C2 C 0.74898(13) 0.38385(14) 0.65726(10) 0.0253(5) Uani 1 1 d . . . . .
C3 C 0.83291(14) 0.38184(15) 0.64992(11) 0.0292(5) Uani 1 1 d . . . . .
H3 H 0.8662 0.4127 0.6803 0.035 Uiso 1 1 calc R U . . .
C4 C 0.87140(14) 0.33649(15) 0.59984(11) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.82267(13) 0.28970(15) 0.55671(11) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.8470 0.2576 0.5230 0.032 Uiso 1 1 calc R U . . .
C6 C 0.73783(13) 0.28970(14) 0.56271(10) 0.0247(5) Uani 1 1 d . . . . .
C7 C 0.67206(13) 0.24891(14) 0.52731(10) 0.0247(5) Uani 1 1 d . . . . .
C8 C 0.66760(14) 0.19391(14) 0.47362(10) 0.0266(5) Uani 1 1 d . . . . .
H8 H 0.7162 0.1776 0.4524 0.032 Uiso 1 1 calc R U . . .
C9 C 0.59324(14) 0.16302(14) 0.45109(10) 0.0276(5) Uani 1 1 d . . . . .
C10 C 0.52225(14) 0.18960(14) 0.48339(11) 0.0285(5) Uani 1 1 d . . . . .
H10 H 0.4710 0.1679 0.4687 0.034 Uiso 1 1 calc R U . . .
C11 C 0.52390(13) 0.24587(14) 0.53554(11) 0.0264(5) Uani 1 1 d . . . . .
C12 C 0.60040(13) 0.27525(14) 0.55821(10) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.71198(13) 0.43598(14) 0.70955(10) 0.0245(5) Uani 1 1 d . . . . .
C14 C 0.73995(13) 0.43321(15) 0.77486(10) 0.0260(5) Uani 1 1 d . . . . .
H14 H 0.7809 0.3941 0.7873 0.031 Uiso 1 1 calc R U . . .
C15 C 0.70965(14) 0.48649(16) 0.82323(11) 0.0303(5) Uani 1 1 d . . . . .
C16 C 0.65089(14) 0.54321(15) 0.80341(11) 0.0286(5) Uani 1 1 d . . . . .
H16 H 0.6293 0.5793 0.8358 0.034 Uiso 1 1 calc R U . . .
C17 C 0.62195(14) 0.54961(15) 0.73788(12) 0.0309(5) Uani 1 1 d . . . . .
C18 C 0.65141(15) 0.49378(15) 0.69203(11) 0.0342(6) Uani 1 1 d . . . . .
H18 H 0.6300 0.4947 0.6476 0.041 Uiso 1 1 calc R U . A 1
C19 C 0.7482(2) 0.4874(2) 0.89368(13) 0.0562(9) Uani 1 1 d D U . . .
C20' C 0.7137(9) 0.3821(7) 0.9155(6) 0.0575(13) Uani 0.278(5) 1 d D . P B 2
H20A H 0.6562 0.3753 0.9018 0.086 Uiso 0.278(5) 1 calc R U P B 2
H20B H 0.7196 0.3741 0.9638 0.086 Uiso 0.278(5) 1 calc R U P B 2
H20C H 0.7469 0.3411 0.8926 0.086 Uiso 0.278(5) 1 calc R U P B 2
C20 C 0.7653(3) 0.4030(3) 0.92023(19) 0.0575(13) Uani 0.722(5) 1 d D U P B 1
H20D H 0.7144 0.3712 0.9208 0.086 Uiso 0.722(5) 1 calc R U P B 1
H20E H 0.7884 0.4073 0.9656 0.086 Uiso 0.722(5) 1 calc R U P B 1
H20F H 0.8043 0.3750 0.8918 0.086 Uiso 0.722(5) 1 calc R U P B 1
C21 C 0.8337(2) 0.5364(3) 0.8876(2) 0.0474(11) Uani 0.722(5) 1 d D . P B 1
H21A H 0.8612 0.5391 0.9314 0.071 Uiso 0.722(5) 1 calc R U P B 1
H21B H 0.8230 0.5926 0.8712 0.071 Uiso 0.722(5) 1 calc R U P B 1
H21C H 0.8685 0.5072 0.8564 0.071 Uiso 0.722(5) 1 calc R U P B 1
C21' C 0.8252(6) 0.4847(9) 0.9055(5) 0.0474(11) Uani 0.278(5) 1 d D U P B 2
H21D H 0.8505 0.4469 0.8739 0.071 Uiso 0.278(5) 1 calc R U P B 2
H21E H 0.8358 0.4649 0.9510 0.071 Uiso 0.278(5) 1 calc R U P B 2
H21F H 0.8484 0.5401 0.9005 0.071 Uiso 0.278(5) 1 calc R U P B 2
C22 C 0.7022(3) 0.5402(3) 0.9437(2) 0.0403(11) Uani 0.722(5) 1 d D . P B 1
H22A H 0.7019 0.5980 0.9290 0.060 Uiso 0.722(5) 1 calc R U P B 1
H22B H 0.7295 0.5362 0.9876 0.060 Uiso 0.722(5) 1 calc R U P B 1
H22C H 0.6459 0.5202 0.9465 0.060 Uiso 0.722(5) 1 calc R U P B 1
C22' C 0.6765(7) 0.5176(10) 0.9410(7) 0.0403(11) Uani 0.278(5) 1 d D U P B 2
H22D H 0.6693 0.5776 0.9364 0.060 Uiso 0.278(5) 1 calc R U P B 2
H22E H 0.6910 0.5042 0.9874 0.060 Uiso 0.278(5) 1 calc R U P B 2
H22F H 0.6255 0.4895 0.9281 0.060 Uiso 0.278(5) 1 calc R U P B 2
C23 C 0.56727(19) 0.62291(18) 0.71702(15) 0.0513(8) Uani 1 1 d D . . . .
C24 C 0.6166(8) 0.7024(6) 0.7190(5) 0.069(2) Uani 0.634(5) 1 d D U P C 1
H24A H 0.6522 0.7043 0.6806 0.103 Uiso 0.634(5) 1 calc R U P C 1
H24B H 0.6499 0.7043 0.7602 0.103 Uiso 0.634(5) 1 calc R U P C 1
H24C H 0.5794 0.7499 0.7175 0.103 Uiso 0.634(5) 1 calc R U P C 1
C24' C 0.6211(15) 0.7006(12) 0.7397(10) 0.069(2) Uani 0.366(5) 1 d D U P C 2
H24D H 0.6760 0.6953 0.7219 0.103 Uiso 0.366(5) 1 calc R U P C 2
H24E H 0.6249 0.7028 0.7884 0.103 Uiso 0.366(5) 1 calc R U P C 2
H24F H 0.5956 0.7514 0.7227 0.103 Uiso 0.366(5) 1 calc R U P C 2
C25' C 0.5778(7) 0.6400(7) 0.6378(4) 0.0729(17) Uani 0.366(5) 1 d D U P C 2
H25A H 0.6347 0.6541 0.6294 0.109 Uiso 0.366(5) 1 calc R U P C 2
H25B H 0.5423 0.6860 0.6238 0.109 Uiso 0.366(5) 1 calc R U P C 2
H25C H 0.5625 0.5902 0.6126 0.109 Uiso 0.366(5) 1 calc R U P C 2
C25 C 0.5137(4) 0.6020(4) 0.6557(3) 0.0729(17) Uani 0.634(5) 1 d D U P C 1
H25D H 0.5476 0.6001 0.6162 0.109 Uiso 0.634(5) 1 calc R U P C 1
H25E H 0.4715 0.6444 0.6496 0.109 Uiso 0.634(5) 1 calc R U P C 1
H25F H 0.4878 0.5480 0.6620 0.109 Uiso 0.634(5) 1 calc R U P C 1
C26' C 0.4891(6) 0.6264(11) 0.7458(7) 0.0653(18) Uani 0.366(5) 1 d D . P C 2
H26A H 0.4671 0.6826 0.7413 0.098 Uiso 0.366(5) 1 calc R U P C 2
H26B H 0.4940 0.6118 0.7931 0.098 Uiso 0.366(5) 1 calc R U P C 2
H26C H 0.4523 0.5873 0.7229 0.098 Uiso 0.366(5) 1 calc R U P C 2
C26 C 0.5029(4) 0.6386(6) 0.7727(4) 0.0653(18) Uani 0.634(5) 1 d D U P C 1
H26D H 0.4646 0.6818 0.7579 0.098 Uiso 0.634(5) 1 calc R U P C 1
H26E H 0.5312 0.6562 0.8138 0.098 Uiso 0.634(5) 1 calc R U P C 1
H26F H 0.4727 0.5874 0.7809 0.098 Uiso 0.634(5) 1 calc R U P C 1
C27 C 0.96360(14) 0.34515(18) 0.58899(12) 0.0384(6) Uani 1 1 d D . . . .
C28 C 0.9990(17) 0.2572(12) 0.5765(13) 0.069(2) Uani 0.29(2) 1 d D U P D 1
H28A H 0.9684 0.2308 0.5397 0.104 Uiso 0.29(2) 1 calc R U P D 1
H28B H 0.9943 0.2237 0.6169 0.104 Uiso 0.29(2) 1 calc R U P D 1
H28C H 1.0567 0.2618 0.5651 0.104 Uiso 0.29(2) 1 calc R U P D 1
C28' C 0.9994(6) 0.2680(5) 0.5545(5) 0.069(2) Uani 0.71(2) 1 d D U P D 2
H28D H 0.9786 0.2653 0.5083 0.104 Uiso 0.71(2) 1 calc R U P D 2
H28E H 0.9832 0.2180 0.5783 0.104 Uiso 0.71(2) 1 calc R U P D 2
H28F H 1.0591 0.2720 0.5549 0.104 Uiso 0.71(2) 1 calc R U P D 2
C29' C 0.9768(6) 0.4096(6) 0.5361(5) 0.064(2) Uani 0.71(2) 1 d D U P D 2
H29A H 0.9530 0.4623 0.5500 0.095 Uiso 0.71(2) 1 calc R U P D 2
H29B H 0.9505 0.3917 0.4942 0.095 Uiso 0.71(2) 1 calc R U P D 2
H29C H 1.0355 0.4168 0.5297 0.095 Uiso 0.71(2) 1 calc R U P D 2
C29 C 0.9708(17) 0.4322(13) 0.5535(12) 0.064(2) Uani 0.29(2) 1 d D U P D 1
H29D H 1.0285 0.4447 0.5464 0.095 Uiso 0.29(2) 1 calc R U P D 1
H29E H 0.9473 0.4750 0.5817 0.095 Uiso 0.29(2) 1 calc R U P D 1
H29F H 0.9412 0.4307 0.5106 0.095 Uiso 0.29(2) 1 calc R U P D 1
C30 C 1.012(2) 0.3788(16) 0.6484(12) 0.0358(16) Uani 0.29(2) 1 d D . P D 1
H30A H 1.0702 0.3801 0.6382 0.054 Uiso 0.29(2) 1 calc R U P D 1
H30B H 1.0038 0.3432 0.6871 0.054 Uiso 0.29(2) 1 calc R U P D 1
H30C H 0.9934 0.4350 0.6583 0.054 Uiso 0.29(2) 1 calc R U P D 1
C30' C 1.0106(8) 0.3588(7) 0.6544(4) 0.0358(16) Uani 0.71(2) 1 d D . P D 2
H30D H 1.0693 0.3601 0.6461 0.054 Uiso 0.71(2) 1 calc R U P D 2
H30E H 0.9988 0.3136 0.6852 0.054 Uiso 0.71(2) 1 calc R U P D 2
H30F H 0.9940 0.4115 0.6739 0.054 Uiso 0.71(2) 1 calc R U P D 2
C31 C 0.58609(15) 0.10143(14) 0.39293(11) 0.0300(5) Uani 1 1 d . . . . .
C32 C 0.5256(2) 0.13323(17) 0.34006(13) 0.0511(8) Uani 1 1 d . . . . .
H32A H 0.4719 0.1404 0.3597 0.077 Uiso 1 1 calc R U . . .
H32B H 0.5214 0.0933 0.3034 0.077 Uiso 1 1 calc R U . . .
H32C H 0.5446 0.1865 0.3231 0.077 Uiso 1 1 calc R U . . .
C33 C 0.66832(18) 0.08881(18) 0.35933(13) 0.0464(7) Uani 1 1 d . . . . .
H33A H 0.6892 0.1424 0.3446 0.070 Uiso 1 1 calc R U . . .
H33B H 0.6608 0.0521 0.3208 0.070 Uiso 1 1 calc R U . . .
H33C H 0.7074 0.0639 0.3912 0.070 Uiso 1 1 calc R U . . .
C34 C 0.55642(15) 0.01777(14) 0.41798(11) 0.0296(5) Uani 1 1 d . . . . .
H34A H 0.5973 -0.0056 0.4491 0.044 Uiso 1 1 calc R U . . .
H34B H 0.5482 -0.0199 0.3802 0.044 Uiso 1 1 calc R U . . .
H34C H 0.5047 0.0251 0.4407 0.044 Uiso 1 1 calc R U . . .
C35 C 0.44748(13) 0.27728(15) 0.56540(11) 0.0263(5) Uani 1 1 d . . . . .
C36 C 0.42354(13) 0.35948(15) 0.55484(11) 0.0283(5) Uani 1 1 d . . . . .
H36 H 0.4589 0.3957 0.5320 0.034 Uiso 1 1 calc R U . A 1
C37 C 0.34936(13) 0.38972(15) 0.57688(11) 0.0277(5) Uani 1 1 d . . . . .
C38 C 0.30149(14) 0.33550(16) 0.61395(12) 0.0319(5) Uani 1 1 d . . . . .
H38 H 0.2511 0.3551 0.6302 0.038 Uiso 1 1 calc R U . . .
C39 C 0.32418(15) 0.25484(16) 0.62795(12) 0.0340(6) Uani 1 1 d . . . . .
C40 C 0.39785(14) 0.22617(15) 0.60261(11) 0.0293(5) Uani 1 1 d . . . . .
H40 H 0.4142 0.1707 0.6110 0.035 Uiso 1 1 calc R U . . .
C41 C 0.31580(14) 0.47545(17) 0.55832(13) 0.0362(6) Uani 1 1 d . . . . .
C42 C 0.37887(16) 0.52820(18) 0.52289(14) 0.0439(7) Uani 1 1 d . . . . .
H42A H 0.4274 0.5351 0.5519 0.066 Uiso 1 1 calc R U . . .
H42B H 0.3554 0.5826 0.5125 0.066 Uiso 1 1 calc R U . . .
H42C H 0.3942 0.5008 0.4816 0.066 Uiso 1 1 calc R U . . .
C43 C 0.28703(19) 0.52216(18) 0.61971(15) 0.0508(8) Uani 1 1 d . . . . .
H43A H 0.2434 0.4908 0.6406 0.076 Uiso 1 1 calc R U . . .
H43B H 0.2664 0.5767 0.6063 0.076 Uiso 1 1 calc R U . . .
H43C H 0.3329 0.5289 0.6515 0.076 Uiso 1 1 calc R U . . .
C44 C 0.24303(17) 0.4638(2) 0.50919(17) 0.0603(9) Uani 1 1 d . . . . .
H44A H 0.2599 0.4298 0.4716 0.090 Uiso 1 1 calc R U . . .
H44B H 0.2246 0.5179 0.4928 0.090 Uiso 1 1 calc R U . . .
H44C H 0.1983 0.4363 0.5319 0.090 Uiso 1 1 calc R U . . .
C45 C 0.26916(18) 0.19617(18) 0.66694(16) 0.0511(8) Uani 1 1 d D . . . .
C46' C 0.206(2) 0.241(4) 0.707(2) 0.044(2) Uani 0.250(5) 1 d D . P E 2
H46A H 0.2319 0.2860 0.7320 0.066 Uiso 0.250(5) 1 calc R U P E 2
H46B H 0.1808 0.2020 0.7377 0.066 Uiso 0.250(5) 1 calc R U P E 2
H46C H 0.1636 0.2636 0.6765 0.066 Uiso 0.250(5) 1 calc R U P E 2
C46 C 0.2170(7) 0.2430(12) 0.7157(7) 0.044(2) Uani 0.750(5) 1 d D U P E 1
H46D H 0.2522 0.2773 0.7447 0.066 Uiso 0.750(5) 1 calc R U P E 1
H46E H 0.1870 0.2035 0.7428 0.066 Uiso 0.750(5) 1 calc R U P E 1
H46F H 0.1782 0.2784 0.6911 0.066 Uiso 0.750(5) 1 calc R U P E 1
C47 C 0.2260(3) 0.1394(3) 0.6198(2) 0.0592(13) Uani 0.750(5) 1 d D . P E 1
H47A H 0.1900 0.1715 0.5899 0.089 Uiso 0.750(5) 1 calc R U P E 1
H47B H 0.1934 0.0998 0.6448 0.089 Uiso 0.750(5) 1 calc R U P E 1
H47C H 0.2661 0.1094 0.5937 0.089 Uiso 0.750(5) 1 calc R U P E 1
C47' C 0.1920(9) 0.1800(10) 0.6074(7) 0.0592(13) Uani 0.250(5) 1 d D U P E 2
H47D H 0.1496 0.1447 0.6261 0.089 Uiso 0.250(5) 1 calc R U P E 2
H47E H 0.2147 0.1528 0.5684 0.089 Uiso 0.250(5) 1 calc R U P E 2
H47F H 0.1681 0.2332 0.5942 0.089 Uiso 0.250(5) 1 calc R U P E 2
C48' C 0.2943(7) 0.1147(6) 0.6795(6) 0.0410(9) Uani 0.250(5) 1 d D . P E 2
H48A H 0.3012 0.0857 0.6372 0.061 Uiso 0.250(5) 1 calc R U P E 2
H48B H 0.2529 0.0862 0.7054 0.061 Uiso 0.250(5) 1 calc R U P E 2
H48C H 0.3463 0.1151 0.7047 0.061 Uiso 0.250(5) 1 calc R U P E 2
C48 C 0.3262(2) 0.1410(2) 0.7159(2) 0.0410(9) Uani 0.750(5) 1 d D U P E 1
H48D H 0.3600 0.1041 0.6894 0.061 Uiso 0.750(5) 1 calc R U P E 1
H48E H 0.2919 0.1079 0.7449 0.061 Uiso 0.750(5) 1 calc R U P E 1
H48F H 0.3615 0.1773 0.7431 0.061 Uiso 0.750(5) 1 calc R U P E 1
C49' C 0.5177(6) 0.1007(6) 0.8302(7) 0.0632(13) Uani 0.313(3) 1 d D . P A 2
H49A H 0.4938 0.1142 0.8731 0.095 Uiso 0.313(3) 1 calc R U P A 2
H49B H 0.5551 0.0538 0.8358 0.095 Uiso 0.313(3) 1 calc R U P A 2
H49C H 0.4741 0.0863 0.7979 0.095 Uiso 0.313(3) 1 calc R U P A 2
C49 C 0.5233(3) 0.1008(3) 0.7678(3) 0.0632(13) Uani 0.687(3) 1 d D . P A 1
H49D H 0.4770 0.0887 0.7961 0.095 Uiso 0.687(3) 1 calc R U P A 1
H49E H 0.5613 0.0539 0.7689 0.095 Uiso 0.687(3) 1 calc R U P A 1
H49F H 0.5035 0.1100 0.7220 0.095 Uiso 0.687(3) 1 calc R U P A 1
C50' C 0.6229(6) 0.1520(6) 0.7217(5) 0.0514(10) Uani 0.313(3) 1 d D . P A 2
H50A H 0.5797 0.1382 0.6889 0.077 Uiso 0.313(3) 1 calc R U P A 2
H50B H 0.6544 0.1021 0.7329 0.077 Uiso 0.313(3) 1 calc R U P A 2
H50C H 0.6592 0.1937 0.7029 0.077 Uiso 0.313(3) 1 calc R U P A 2
C50 C 0.6719(3) 0.2024(3) 0.7503(2) 0.0514(10) Uani 0.687(3) 1 d D . P A 1
H50D H 0.6579 0.2086 0.7028 0.077 Uiso 0.687(3) 1 calc R U P A 1
H50E H 0.7048 0.1523 0.7570 0.077 Uiso 0.687(3) 1 calc R U P A 1
H50F H 0.7033 0.2507 0.7657 0.077 Uiso 0.687(3) 1 calc R U P A 1
C51 C 0.6082(4) 0.1786(5) 0.8873(2) 0.090(2) Uani 0.687(3) 1 d D . P A 1
H51A H 0.6412 0.2258 0.9026 0.135 Uiso 0.687(3) 1 calc R U P A 1
H51B H 0.6407 0.1278 0.8915 0.135 Uiso 0.687(3) 1 calc R U P A 1
H51C H 0.5597 0.1739 0.9146 0.135 Uiso 0.687(3) 1 calc R U P A 1
C51' C 0.6589(8) 0.2069(11) 0.8616(6) 0.090(2) Uani 0.313(3) 1 d D U P A 2
H51D H 0.6993 0.2462 0.8453 0.135 Uiso 0.313(3) 1 calc R U P A 2
H51E H 0.6853 0.1533 0.8700 0.135 Uiso 0.313(3) 1 calc R U P A 2
H51F H 0.6363 0.2278 0.9030 0.135 Uiso 0.313(3) 1 calc R U P A 2
C52' C 0.394(3) 0.411(2) 0.7853(19) 0.0501(19) Uani 0.290(8) 1 d D . P A 2
H52A H 0.4316 0.4417 0.7569 0.060 Uiso 0.290(8) 1 calc R U P A 2
H52B H 0.3691 0.4496 0.8165 0.060 Uiso 0.290(8) 1 calc R U P A 2
H52C H 0.3515 0.3850 0.7575 0.060 Uiso 0.290(8) 1 calc R U P A 2
C52 C 0.4020(10) 0.4086(9) 0.7772(7) 0.0501(19) Uani 0.710(8) 1 d D . P A 1
H52D H 0.4409 0.4529 0.7677 0.060 Uiso 0.710(8) 1 calc R U P A 1
H52E H 0.3547 0.4320 0.7993 0.060 Uiso 0.710(8) 1 calc R U P A 1
H52F H 0.3841 0.3822 0.7354 0.060 Uiso 0.710(8) 1 calc R U P A 1
C53 C 0.5105(4) 0.3900(3) 0.9016(2) 0.0557(13) Uani 0.710(8) 1 d D . P A 1
H53A H 0.5385 0.3518 0.9324 0.084 Uiso 0.710(8) 1 calc R U P A 1
H53B H 0.4715 0.4236 0.9260 0.084 Uiso 0.710(8) 1 calc R U P A 1
H53C H 0.5507 0.4262 0.8811 0.084 Uiso 0.710(8) 1 calc R U P A 1
C53' C 0.4711(10) 0.3824(9) 0.9108(5) 0.0557(13) Uani 0.290(8) 1 d D . P A 2
H53D H 0.5114 0.3521 0.9382 0.084 Uiso 0.290(8) 1 calc R U P A 2
H53E H 0.4198 0.3865 0.9346 0.084 Uiso 0.290(8) 1 calc R U P A 2
H53F H 0.4918 0.4380 0.9016 0.084 Uiso 0.290(8) 1 calc R U P A 2
C54 C 0.3728(3) 0.2711(4) 0.8754(2) 0.0434(12) Uani 0.710(8) 1 d D U P A 1
H54A H 0.3334 0.2499 0.8420 0.065 Uiso 0.710(8) 1 calc R U P A 1
H54B H 0.3448 0.3080 0.9061 0.065 Uiso 0.710(8) 1 calc R U P A 1
H54C H 0.3970 0.2247 0.9004 0.065 Uiso 0.710(8) 1 calc R U P A 1
C54' C 0.3747(8) 0.2397(9) 0.8563(7) 0.0434(12) Uani 0.290(8) 1 d D U P A 2
H54D H 0.3635 0.2053 0.8169 0.065 Uiso 0.290(8) 1 calc R U P A 2
H54E H 0.3237 0.2647 0.8709 0.065 Uiso 0.290(8) 1 calc R U P A 2
H54F H 0.3980 0.2053 0.8922 0.065 Uiso 0.290(8) 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
N1 Ca1' 2.341(3) . ?
N1 Ca1 2.2886(18) . ?
N1 C1 1.386(3) . ?
N1 C12 1.388(3) . ?
Ca1' Si1 3.342(3) . ?
Ca1' C1 3.154(3) . ?
Ca1' Si2 3.102(2) . ?
Ca1' N2 2.164(3) . ?
Ca1' C13 2.774(4) . ?
Ca1' C17 3.162(4) . ?
Ca1' C18 2.587(4) . ?
Ca1' C52' 3.16(5) . ?
Ca1 Si1 3.5105(9) . ?
Ca1 Si2 3.1728(8) . ?
Ca1 N2 2.272(2) . ?
Ca1 C12 3.211(2) . ?
Ca1 C18 3.168(3) . ?
Ca1 C35 2.942(2) . ?
Ca1 C36 3.046(2) . ?
Ca1 C52 2.803(15) . ?
Si1 N2 1.701(2) . ?
Si1 C49' 1.905(9) . ?
Si1 C49 1.839(5) . ?
Si1 C50' 1.871(9) . ?
Si1 C50 1.871(4) . ?
Si1 C51 1.861(5) . ?
Si1 C51' 1.841(11) . ?
C1 C2 1.409(3) . ?
C1 C6 1.412(3) . ?
Si2 N2 1.667(2) . ?
Si2 C52' 1.907(15) . ?
Si2 C52 1.907(6) . ?
Si2 C53 1.910(5) . ?
Si2 C53' 1.792(10) . ?
Si2 C54 1.834(4) . ?
Si2 C54' 1.990(11) . ?
C2 C3 1.387(3) . ?
C2 C13 1.488(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(3) . ?
C4 C5 1.387(3) . ?
C4 C27 1.538(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 C7 1.436(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.408(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 C10 1.413(3) . ?
C9 C31 1.537(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 C12 1.405(3) . ?
C11 C35 1.492(3) . ?
C13 C14 1.379(3) . ?
C13 C18 1.401(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(3) . ?
C15 C16 1.381(3) . ?
C15 C19 1.535(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 C18 1.385(3) . ?
C17 C23 1.537(3) . ?
C18 H18 0.9500 . ?
C19 C20' 1.850(12) . ?
C19 C20 1.488(6) . ?
C19 C21 1.616(6) . ?
C19 C21' 1.277(10) . ?
C19 C22 1.532(5) . ?
C19 C22' 1.607(11) . ?
C20' H20A 0.9800 . ?
C20' H20B 0.9800 . ?
C20' H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 C24 1.518(8) . ?
C23 C24' 1.594(13) . ?
C23 C25' 1.628(9) . ?
C23 C25 1.531(6) . ?
C23 C26' 1.420(12) . ?
C23 C26 1.578(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25A 0.9800 . ?
C25' H25B 0.9800 . ?
C25' H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 C28 1.559(15) . ?
C27 C28' 1.550(6) . ?
C27 C29' 1.508(6) . ?
C27 C29 1.583(15) . ?
C27 C30 1.517(15) . ?
C27 C30' 1.521(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29A 0.9800 . ?
C29' H29B 0.9800 . ?
C29' H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C32 1.523(4) . ?
C31 C33 1.536(4) . ?
C31 C34 1.527(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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.400(3) . ?
C35 C40 1.391(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(3) . ?
C37 C38 1.403(3) . ?
C37 C41 1.533(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(4) . ?
C39 C40 1.401(3) . ?
C39 C45 1.537(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.530(3) . ?
C41 C43 1.531(4) . ?
C41 C44 1.539(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46' 1.512(16) . ?
C45 C46 1.519(6) . ?
C45 C47 1.485(5) . ?
C45 C47' 1.737(13) . ?
C45 C48' 1.401(10) . ?
C45 C48 1.609(5) . ?
C46' H46A 0.9800 . ?
C46' H46B 0.9800 . ?
C46' H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48' H48A 0.9800 . ?
C48' H48B 0.9800 . ?
C48' H48C 0.9800 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?
C49' H49A 0.9800 . ?
C49' H49B 0.9800 . ?
C49' H49C 0.9800 . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C50' H50A 0.9800 . ?
C50' H50B 0.9800 . ?
C50' H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52A 0.9800 . ?
C52' H52B 0.9800 . ?
C52' H52C 0.9800 . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 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
C1 N1 Ca1' 113.15(16) . . ?
C1 N1 Ca1 133.40(14) . . ?
C1 N1 C12 103.83(17) . . ?
C12 N1 Ca1' 138.50(17) . . ?
C12 N1 Ca1 119.70(14) . . ?
N1 Ca1' Si1 100.81(10) . . ?
N1 Ca1' C1 23.82(7) . . ?
N1 Ca1' Si2 151.07(15) . . ?
N1 Ca1' C13 72.31(10) . . ?
N1 Ca1' C17 104.63(12) . . ?
N1 Ca1' C18 79.81(10) . . ?
N1 Ca1' C52' 147.3(8) . . ?
C1 Ca1' Si1 97.55(8) . . ?
C1 Ca1' C17 90.07(10) . . ?
C1 Ca1' C52' 169.5(5) . . ?
Si2 Ca1' Si1 56.46(5) . . ?
Si2 Ca1' C1 153.70(11) . . ?
Si2 Ca1' C17 104.12(10) . . ?
Si2 Ca1' C52' 35.4(4) . . ?
N2 Ca1' N1 122.96(15) . . ?
N2 Ca1' Si1 26.37(7) . . ?
N2 Ca1' C1 123.72(13) . . ?
N2 Ca1' Si2 30.85(7) . . ?
N2 Ca1' C13 122.71(16) . . ?
N2 Ca1' C17 126.21(14) . . ?
N2 Ca1' C18 142.81(18) . . ?
N2 Ca1' C52' 63.8(5) . . ?
C13 Ca1' Si1 104.96(10) . . ?
C13 Ca1' C1 49.95(7) . . ?
C13 Ca1' Si2 127.32(13) . . ?
C13 Ca1' C17 47.84(8) . . ?
C13 Ca1' C52' 134.5(10) . . ?
C17 Ca1' Si1 131.37(12) . . ?
C17 Ca1' C52' 90.1(9) . . ?
C18 Ca1' Si1 133.27(13) . . ?
C18 Ca1' C1 64.75(9) . . ?
C18 Ca1' Si2 128.31(13) . . ?
C18 Ca1' C13 30.04(8) . . ?
C18 Ca1' C17 25.47(8) . . ?
C18 Ca1' C52' 114.4(9) . . ?
C52' Ca1' Si1 90.2(5) . . ?
N1 Ca1 Si1 97.24(5) . . ?
N1 Ca1 Si2 149.50(6) . . ?
N1 Ca1 C12 22.05(6) . . ?
N1 Ca1 C18 68.80(7) . . ?
N1 Ca1 C35 68.79(6) . . ?
N1 Ca1 C36 76.45(6) . . ?
N1 Ca1 C52 170.3(3) . . ?
Si2 Ca1 Si1 54.13(2) . . ?
Si2 Ca1 C12 149.34(5) . . ?
N2 Ca1 N1 120.47(7) . . ?
N2 Ca1 Si1 23.83(5) . . ?
N2 Ca1 Si2 30.30(5) . . ?
N2 Ca1 C12 120.26(7) . . ?
N2 Ca1 C18 110.72(8) . . ?
N2 Ca1 C35 120.09(8) . . ?
N2 Ca1 C36 139.91(8) . . ?
N2 Ca1 C52 66.65(16) . . ?
C12 Ca1 Si1 96.82(4) . . ?
C18 Ca1 Si1 109.32(5) . . ?
C18 Ca1 Si2 107.85(5) . . ?
C18 Ca1 C12 89.84(6) . . ?
C35 Ca1 Si1 108.98(5) . . ?
C35 Ca1 Si2 126.22(5) . . ?
C35 Ca1 C12 47.97(6) . . ?
C35 Ca1 C18 125.19(6) . . ?
C35 Ca1 C36 26.97(6) . . ?
C36 Ca1 Si1 135.10(5) . . ?
C36 Ca1 Si2 130.00(5) . . ?
C36 Ca1 C12 61.46(6) . . ?
C36 Ca1 C18 109.32(6) . . ?
C52 Ca1 Si1 90.34(15) . . ?
C52 Ca1 Si2 36.56(14) . . ?
C52 Ca1 C12 162.4(4) . . ?
C52 Ca1 C18 103.0(4) . . ?
C52 Ca1 C35 114.5(4) . . ?
C52 Ca1 C36 102.4(3) . . ?
N2 Si1 Ca1' 34.40(8) . . ?
N2 Si1 Ca1 32.67(7) . . ?
N2 Si1 C49' 115.1(3) . . ?
N2 Si1 C49 111.39(17) . . ?
N2 Si1 C50' 113.5(3) . . ?
N2 Si1 C50 108.82(15) . . ?
N2 Si1 C51 114.1(2) . . ?
N2 Si1 C51' 114.4(5) . . ?
C49' Si1 Ca1' 143.3(3) . . ?
C49 Si1 Ca1 105.34(18) . . ?
C49 Si1 C50 106.1(2) . . ?
C49 Si1 C51 109.3(3) . . ?
C50' Si1 Ca1' 84.6(3) . . ?
C50' Si1 C49' 102.0(5) . . ?
C50 Si1 Ca1 80.56(14) . . ?
C51 Si1 Ca1 140.6(2) . . ?
C51 Si1 C50 106.7(3) . . ?
C51' Si1 Ca1' 109.2(5) . . ?
C51' Si1 C49' 103.2(6) . . ?
C51' Si1 C50' 107.4(5) . . ?
N1 C1 Ca1' 43.03(12) . . ?
N1 C1 C2 127.74(19) . . ?
N1 C1 C6 112.70(18) . . ?
C2 C1 Ca1' 86.19(14) . . ?
C2 C1 C6 119.54(19) . . ?
C6 C1 Ca1' 151.12(17) . . ?
N2 Si2 Ca1' 41.72(9) . . ?
N2 Si2 Ca1 43.43(7) . . ?
N2 Si2 C52' 110.5(14) . . ?
N2 Si2 C52 104.1(5) . . ?
N2 Si2 C53 110.7(2) . . ?
N2 Si2 C53' 130.2(5) . . ?
N2 Si2 C54 121.1(2) . . ?
N2 Si2 C54' 103.3(4) . . ?
C52' Si2 Ca1' 74.0(14) . . ?
C52' Si2 C54' 107.3(17) . . ?
C52 Si2 Ca1 61.1(5) . . ?
C52 Si2 C53 105.7(6) . . ?
C53 Si2 Ca1 115.44(17) . . ?
C53' Si2 Ca1' 120.6(5) . . ?
C53' Si2 C52' 99.7(16) . . ?
C53' Si2 C54' 104.3(5) . . ?
C54 Si2 Ca1 138.09(19) . . ?
C54 Si2 C52 107.7(6) . . ?
C54 Si2 C53 106.5(2) . . ?
C54' Si2 Ca1' 134.5(4) . . ?
Si1 N2 Ca1' 119.24(12) . . ?
Si1 N2 Ca1 123.50(11) . . ?
Si2 N2 Ca1' 107.43(13) . . ?
Si2 N2 Ca1 106.27(11) . . ?
Si2 N2 Si1 130.22(13) . . ?
C1 C2 C13 121.42(19) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C13 120.77(19) . . ?
C2 C3 H3 118.2 . . ?
C2 C3 C4 123.5(2) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C27 120.9(2) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C27 120.8(2) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 105.30(18) . . ?
C5 C6 C1 120.92(19) . . ?
C5 C6 C7 133.8(2) . . ?
C8 C7 C6 134.2(2) . . ?
C8 C7 C12 120.3(2) . . ?
C12 C7 C6 105.43(18) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 117.9(2) . . ?
C8 C9 C31 122.1(2) . . ?
C10 C9 C31 119.9(2) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.1(2) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 C35 121.8(2) . . ?
C12 C11 C35 120.4(2) . . ?
N1 C12 Ca1 38.25(10) . . ?
N1 C12 C7 112.74(19) . . ?
N1 C12 C11 127.1(2) . . ?
C7 C12 Ca1 147.98(15) . . ?
C11 C12 Ca1 90.09(13) . . ?
C11 C12 C7 120.1(2) . . ?
C2 C13 Ca1' 100.00(14) . . ?
C14 C13 Ca1' 105.27(15) . . ?
C14 C13 C2 121.5(2) . . ?
C14 C13 C18 118.4(2) . . ?
C18 C13 Ca1' 67.57(15) . . ?
C18 C13 C2 119.94(19) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.7(2) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C19 120.1(2) . . ?
C16 C15 C14 117.8(2) . . ?
C16 C15 C19 121.8(2) . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.7(2) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 Ca1' 101.64(16) . . ?
C16 C17 C23 119.8(2) . . ?
C18 C17 Ca1' 53.41(14) . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 C23 122.1(2) . . ?
C23 C17 Ca1' 118.23(18) . . ?
Ca1 C18 H18 75.3 . . ?
C13 C18 Ca1' 82.38(16) . . ?
C13 C18 Ca1 90.56(15) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 Ca1' 101.12(18) . . ?
C17 C18 Ca1 103.74(17) . . ?
C17 C18 C13 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C15 C19 C20' 95.1(4) . . ?
C15 C19 C21 105.7(3) . . ?
C15 C19 C22' 105.0(6) . . ?
C20 C19 C15 113.0(3) . . ?
C20 C19 C21 108.8(3) . . ?
C20 C19 C22 111.5(3) . . ?
C21' C19 C15 123.4(5) . . ?
C21' C19 C20' 103.3(8) . . ?
C21' C19 C22' 129.4(7) . . ?
C22 C19 C15 114.4(3) . . ?
C22 C19 C21 102.6(3) . . ?
C22' C19 C20' 84.6(8) . . ?
C19 C20' H20A 109.5 . . ?
C19 C20' H20B 109.5 . . ?
C19 C20' H20C 109.5 . . ?
H20A C20' H20B 109.5 . . ?
H20A C20' H20C 109.5 . . ?
H20B C20' H20C 109.5 . . ?
C19 C20 H20D 109.5 . . ?
C19 C20 H20E 109.5 . . ?
C19 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21' H21D 109.5 . . ?
C19 C21' H21E 109.5 . . ?
C19 C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C22' H22D 109.5 . . ?
C19 C22' H22E 109.5 . . ?
C19 C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C17 C23 C24' 102.4(10) . . ?
C17 C23 C25' 108.8(4) . . ?
C17 C23 C26 109.0(4) . . ?
C24 C23 C17 109.9(6) . . ?
C24 C23 C25 120.1(5) . . ?
C24 C23 C26 102.2(6) . . ?
C24' C23 C25' 94.2(9) . . ?
C25 C23 C17 111.5(3) . . ?
C25 C23 C26 103.1(4) . . ?
C26' C23 C17 116.4(7) . . ?
C26' C23 C24' 110.5(12) . . ?
C26' C23 C25' 120.7(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23 C25' H25A 109.5 . . ?
C23 C25' H25B 109.5 . . ?
C23 C25' H25C 109.5 . . ?
H25A C25' H25B 109.5 . . ?
H25A C25' H25C 109.5 . . ?
H25B C25' H25C 109.5 . . ?
C23 C25 H25D 109.5 . . ?
C23 C25 H25E 109.5 . . ?
C23 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C23 C26' H26A 109.5 . . ?
C23 C26' H26B 109.5 . . ?
C23 C26' H26C 109.5 . . ?
H26A C26' H26B 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
C23 C26 H26D 109.5 . . ?
C23 C26 H26E 109.5 . . ?
C23 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C4 C27 C28 108.1(11) . . ?
C4 C27 C28' 112.0(4) . . ?
C4 C27 C29 103.3(10) . . ?
C28 C27 C29 134.9(16) . . ?
C29' C27 C4 108.8(4) . . ?
C29' C27 C28' 100.2(8) . . ?
C29' C27 C30' 115.4(7) . . ?
C30 C27 C4 114.6(15) . . ?
C30 C27 C28 105.4(16) . . ?
C30 C27 C29 89.5(15) . . ?
C30' C27 C4 111.6(5) . . ?
C30' C27 C28' 108.3(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29A 109.5 . . ?
C27 C29' H29B 109.5 . . ?
C27 C29' H29C 109.5 . . ?
H29A C29' H29B 109.5 . . ?
H29A C29' H29C 109.5 . . ?
H29B C29' H29C 109.5 . . ?
C27 C29 H29D 109.5 . . ?
C27 C29 H29E 109.5 . . ?
C27 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C32 C31 C9 110.3(2) . . ?
C32 C31 C33 107.5(2) . . ?
C32 C31 C34 108.8(2) . . ?
C33 C31 C9 111.71(19) . . ?
C34 C31 C9 109.98(18) . . ?
C34 C31 C33 108.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C35 Ca1 99.29(13) . . ?
C36 C35 Ca1 80.66(13) . . ?
C36 C35 C11 119.80(19) . . ?
C40 C35 Ca1 91.01(14) . . ?
C40 C35 C11 121.5(2) . . ?
C40 C35 C36 118.7(2) . . ?
Ca1 C36 H36 98.4 . . ?
C35 C36 Ca1 72.37(12) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 Ca1 99.29(14) . . ?
C37 C36 C35 121.9(2) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 117.0(2) . . ?
C36 C37 C41 123.4(2) . . ?
C38 C37 C41 119.5(2) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 C37 123.1(2) . . ?
C39 C38 H38 118.5 . . ?
C38 C39 C40 117.9(2) . . ?
C38 C39 C45 121.8(2) . . ?
C40 C39 C45 120.2(2) . . ?
C35 C40 C39 121.3(2) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C37 C41 C44 108.2(2) . . ?
C42 C41 C37 112.0(2) . . ?
C42 C41 C43 109.0(2) . . ?
C42 C41 C44 106.9(2) . . ?
C43 C41 C37 111.5(2) . . ?
C43 C41 C44 109.1(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C47' 99.7(5) . . ?
C39 C45 C48 108.3(2) . . ?
C46' C45 C39 113(3) . . ?
C46' C45 C47' 86(2) . . ?
C46 C45 C39 111.6(8) . . ?
C46 C45 C48 102.1(7) . . ?
C47 C45 C39 109.4(3) . . ?
C47 C45 C46 116.9(6) . . ?
C47 C45 C48 107.8(3) . . ?
C48' C45 C39 119.9(5) . . ?
C48' C45 C46' 124(3) . . ?
C48' C45 C47' 100.8(8) . . ?
C45 C46' H46A 109.5 . . ?
C45 C46' H46B 109.5 . . ?
C45 C46' H46C 109.5 . . ?
H46A C46' H46B 109.5 . . ?
H46A C46' H46C 109.5 . . ?
H46B C46' H46C 109.5 . . ?
C45 C46 H46D 109.5 . . ?
C45 C46 H46E 109.5 . . ?
C45 C46 H46F 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47' H47D 109.5 . . ?
C45 C47' H47E 109.5 . . ?
C45 C47' H47F 109.5 . . ?
H47D C47' H47E 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C45 C48' H48A 109.5 . . ?
C45 C48' H48B 109.5 . . ?
C45 C48' H48C 109.5 . . ?
H48A C48' H48B 109.5 . . ?
H48A C48' H48C 109.5 . . ?
H48B C48' H48C 109.5 . . ?
C45 C48 H48D 109.5 . . ?
C45 C48 H48E 109.5 . . ?
C45 C48 H48F 109.5 . . ?
H48D C48 H48E 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
Si1 C49' H49A 109.5 . . ?
Si1 C49' H49B 109.5 . . ?
Si1 C49' H49C 109.5 . . ?
H49A C49' H49B 109.5 . . ?
H49A C49' H49C 109.5 . . ?
H49B C49' H49C 109.5 . . ?
Si1 C49 H49D 109.5 . . ?
Si1 C49 H49E 109.5 . . ?
Si1 C49 H49F 109.5 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
Si1 C50' H50A 109.5 . . ?
Si1 C50' H50B 109.5 . . ?
Si1 C50' H50C 109.5 . . ?
H50A C50' H50B 109.5 . . ?
H50A C50' H50C 109.5 . . ?
H50B C50' H50C 109.5 . . ?
Si1 C50 H50D 109.5 . . ?
Si1 C50 H50E 109.5 . . ?
Si1 C50 H50F 109.5 . . ?
H50D C50 H50E 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C51' H51D 109.5 . . ?
Si1 C51' H51E 109.5 . . ?
Si1 C51' H51F 109.5 . . ?
H51D C51' H51E 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
Ca1' C52' H52A 44.6 . . ?
Ca1' C52' H52B 144.5 . . ?
Ca1' C52' H52C 103.3 . . ?
Si2 C52' Ca1' 70.6(12) . . ?
Si2 C52' H52A 109.5 . . ?
Si2 C52' H52B 109.5 . . ?
Si2 C52' H52C 109.5 . . ?
H52A C52' H52B 109.5 . . ?
H52A C52' H52C 109.5 . . ?
H52B C52' H52C 109.5 . . ?
Ca1 C52 H52D 70.1 . . ?
Ca1 C52 H52E 167.0 . . ?
Ca1 C52 H52F 60.0 . . ?
Si2 C52 Ca1 82.3(4) . . ?
Si2 C52 H52D 109.5 . . ?
Si2 C52 H52E 109.5 . . ?
Si2 C52 H52F 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C53' H53D 109.5 . . ?
Si2 C53' H53E 109.5 . . ?
Si2 C53' H53F 109.5 . . ?
H53D C53' H53E 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C54' H54D 109.5 . . ?
Si2 C54' H54E 109.5 . . ?
Si2 C54' H54F 109.5 . . ?
H54D C54' H54E 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 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
N1 C1 C2 C3 179.2(2) . . . . ?
N1 C1 C2 C13 -2.9(4) . . . . ?
N1 C1 C6 C5 -179.8(2) . . . . ?
N1 C1 C6 C7 0.0(3) . . . . ?
Ca1' N1 C1 C2 -17.8(3) . . . . ?
Ca1' N1 C1 C6 160.53(17) . . . . ?
Ca1' N1 C12 C7 -152.4(2) . . . . ?
Ca1' N1 C12 C11 26.7(4) . . . . ?
Ca1' Si1 N2 Si2 -157.3(3) . . . . ?
Ca1' C1 C2 C3 167.1(2) . . . . ?
Ca1' C1 C2 C13 -14.9(2) . . . . ?
Ca1' C1 C6 C5 -151.8(3) . . . . ?
Ca1' C1 C6 C7 28.1(4) . . . . ?
Ca1' Si2 N2 Si1 159.4(3) . . . . ?
Ca1' C13 C14 C15 -72.7(2) . . . . ?
Ca1' C13 C18 C17 98.4(3) . . . . ?
Ca1' C17 C18 C13 -87.8(3) . . . . ?
Ca1' C17 C23 C24' 179.5(9) . . . . ?
Ca1' C17 C23 C25' -81.7(6) . . . . ?
Ca1' C17 C23 C26' 58.8(7) . . . . ?
Ca1 N1 C1 C2 -19.3(4) . . . . ?
Ca1 N1 C1 C6 159.02(16) . . . . ?
Ca1 N1 C12 C7 -162.42(15) . . . . ?
Ca1 N1 C12 C11 16.7(3) . . . . ?
Ca1 Si1 N2 Si2 178.5(3) . . . . ?
Ca1 Si2 N2 Si1 -178.7(3) . . . . ?
Ca1 C35 C36 C37 -90.1(2) . . . . ?
Ca1 C35 C40 C39 81.5(2) . . . . ?
Ca1 C36 C37 C38 -71.1(2) . . . . ?
Ca1 C36 C37 C41 113.5(2) . . . . ?
C1 N1 C12 Ca1 162.8(2) . . . . ?
C1 N1 C12 C7 0.3(2) . . . . ?
C1 N1 C12 C11 179.5(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C13 Ca1' 17.3(2) . . . . ?
C1 C2 C13 C14 132.2(2) . . . . ?
C1 C2 C13 C18 -52.5(3) . . . . ?
C1 C6 C7 C8 -179.8(2) . . . . ?
C1 C6 C7 C12 0.2(2) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
C2 C1 C6 C7 178.5(2) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C2 C3 C4 C27 172.5(2) . . . . ?
C2 C13 C14 C15 175.1(2) . . . . ?
C2 C13 C18 Ca1' 88.8(2) . . . . ?
C2 C13 C18 Ca1 80.7(2) . . . . ?
C2 C13 C18 C17 -172.8(2) . . . . ?
C3 C2 C13 Ca1' -164.84(19) . . . . ?
C3 C2 C13 C14 -49.9(3) . . . . ?
C3 C2 C13 C18 125.4(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C3 C4 C27 C28 138.0(11) . . . . ?
C3 C4 C27 C28' 156.4(5) . . . . ?
C3 C4 C27 C29' -93.8(6) . . . . ?
C3 C4 C27 C29 -74.8(11) . . . . ?
C3 C4 C27 C30 20.9(12) . . . . ?
C3 C4 C27 C30' 34.7(5) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C7 -179.6(2) . . . . ?
C5 C4 C27 C28 -48.0(11) . . . . ?
C5 C4 C27 C28' -29.6(6) . . . . ?
C5 C4 C27 C29' 80.2(6) . . . . ?
C5 C4 C27 C29 99.3(11) . . . . ?
C5 C4 C27 C30 -165.1(11) . . . . ?
C5 C4 C27 C30' -151.3(5) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C5 C6 C7 C12 -180.0(2) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C6 C1 C2 C13 178.9(2) . . . . ?
C6 C7 C8 C9 178.4(2) . . . . ?
C6 C7 C12 N1 -0.3(3) . . . . ?
C6 C7 C12 Ca1 -21.0(4) . . . . ?
C6 C7 C12 C11 -179.5(2) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C7 C8 C9 C31 -179.0(2) . . . . ?
C8 C7 C12 N1 179.7(2) . . . . ?
C8 C7 C12 Ca1 159.0(2) . . . . ?
C8 C7 C12 C11 0.5(3) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C8 C9 C31 C32 -126.6(3) . . . . ?
C8 C9 C31 C33 -7.2(3) . . . . ?
C8 C9 C31 C34 113.4(2) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
C9 C10 C11 C35 175.6(2) . . . . ?
C10 C9 C31 C32 53.5(3) . . . . ?
C10 C9 C31 C33 173.0(2) . . . . ?
C10 C9 C31 C34 -66.5(3) . . . . ?
C10 C11 C12 N1 -177.8(2) . . . . ?
C10 C11 C12 Ca1 -167.51(18) . . . . ?
C10 C11 C12 C7 1.3(3) . . . . ?
C10 C11 C35 Ca1 166.00(18) . . . . ?
C10 C11 C35 C36 -109.5(3) . . . . ?
C10 C11 C35 C40 69.0(3) . . . . ?
C11 C35 C36 Ca1 -95.41(19) . . . . ?
C11 C35 C36 C37 174.5(2) . . . . ?
C11 C35 C40 C39 -177.0(2) . . . . ?
C12 N1 C1 Ca1' -160.7(2) . . . . ?
C12 N1 C1 C2 -178.5(2) . . . . ?
C12 N1 C1 C6 -0.2(2) . . . . ?
C12 C7 C8 C9 -1.6(3) . . . . ?
C12 C11 C35 Ca1 -16.4(2) . . . . ?
C12 C11 C35 C36 68.1(3) . . . . ?
C12 C11 C35 C40 -113.3(3) . . . . ?
C13 C2 C3 C4 -177.4(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C13 C14 C15 C19 -173.9(3) . . . . ?
C14 C13 C18 Ca1' -95.8(2) . . . . ?
C14 C13 C18 Ca1 -103.9(2) . . . . ?
C14 C13 C18 C17 2.6(4) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C14 C15 C19 C20' -67.5(5) . . . . ?
C14 C15 C19 C20 -43.5(4) . . . . ?
C14 C15 C19 C21 75.4(3) . . . . ?
C14 C15 C19 C21' 42.2(9) . . . . ?
C14 C15 C19 C22 -172.5(3) . . . . ?
C14 C15 C19 C22' -153.3(6) . . . . ?
C15 C16 C17 Ca1' 57.6(3) . . . . ?
C15 C16 C17 C18 3.0(4) . . . . ?
C15 C16 C17 C23 -170.0(3) . . . . ?
C16 C15 C19 C20' 119.5(5) . . . . ?
C16 C15 C19 C20 143.5(3) . . . . ?
C16 C15 C19 C21 -97.6(3) . . . . ?
C16 C15 C19 C21' -130.8(8) . . . . ?
C16 C15 C19 C22 14.5(5) . . . . ?
C16 C15 C19 C22' 33.7(7) . . . . ?
C16 C17 C18 Ca1' 83.9(2) . . . . ?
C16 C17 C18 Ca1 95.4(2) . . . . ?
C16 C17 C18 C13 -3.9(4) . . . . ?
C16 C17 C23 C24 68.5(6) . . . . ?
C16 C17 C23 C24' 54.6(9) . . . . ?
C16 C17 C23 C25' 153.5(5) . . . . ?
C16 C17 C23 C25 -155.8(4) . . . . ?
C16 C17 C23 C26' -66.1(7) . . . . ?
C16 C17 C23 C26 -42.7(4) . . . . ?
C18 C13 C14 C15 -0.3(4) . . . . ?
C18 C17 C23 C24 -104.1(5) . . . . ?
C18 C17 C23 C24' -118.0(9) . . . . ?
C18 C17 C23 C25' -19.2(6) . . . . ?
C18 C17 C23 C25 31.5(5) . . . . ?
C18 C17 C23 C26' 121.3(7) . . . . ?
C18 C17 C23 C26 144.7(4) . . . . ?
C19 C15 C16 C17 172.4(3) . . . . ?
C23 C17 C18 Ca1' -103.3(3) . . . . ?
C23 C17 C18 Ca1 -91.8(3) . . . . ?
C23 C17 C18 C13 168.9(2) . . . . ?
C27 C4 C5 C6 -172.9(2) . . . . ?
C31 C9 C10 C11 -179.1(2) . . . . ?
C35 C11 C12 N1 4.5(3) . . . . ?
C35 C11 C12 Ca1 14.8(2) . . . . ?
C35 C11 C12 C7 -176.4(2) . . . . ?
C35 C36 C37 C38 3.9(3) . . . . ?
C35 C36 C37 C41 -171.5(2) . . . . ?
C36 C35 C40 C39 1.6(3) . . . . ?
C36 C37 C38 C39 -1.1(4) . . . . ?
C36 C37 C41 C42 -9.3(3) . . . . ?
C36 C37 C41 C43 -131.8(2) . . . . ?
C36 C37 C41 C44 108.3(3) . . . . ?
C37 C38 C39 C40 -1.2(4) . . . . ?
C37 C38 C39 C45 -178.1(2) . . . . ?
C38 C37 C41 C42 175.4(2) . . . . ?
C38 C37 C41 C43 53.0(3) . . . . ?
C38 C37 C41 C44 -67.0(3) . . . . ?
C38 C39 C40 C35 1.0(4) . . . . ?
C38 C39 C45 C46' -19(2) . . . . ?
C38 C39 C45 C46 -29.7(7) . . . . ?
C38 C39 C45 C47 101.3(4) . . . . ?
C38 C39 C45 C47' 70.9(7) . . . . ?
C38 C39 C45 C48' 179.5(7) . . . . ?
C38 C39 C45 C48 -141.4(3) . . . . ?
C40 C35 C36 Ca1 86.00(19) . . . . ?
C40 C35 C36 C37 -4.1(3) . . . . ?
C40 C39 C45 C46' 164(2) . . . . ?
C40 C39 C45 C46 153.4(6) . . . . ?
C40 C39 C45 C47 -75.6(4) . . . . ?
C40 C39 C45 C47' -105.9(6) . . . . ?
C40 C39 C45 C48' 2.6(8) . . . . ?
C40 C39 C45 C48 41.7(3) . . . . ?
C41 C37 C38 C39 174.4(2) . . . . ?
C45 C39 C40 C35 178.0(2) . . . . ?
C49' Si1 N2 Ca1' -152.0(5) . . . . ?
C49' Si1 N2 Si2 50.6(5) . . . . ?
C49 Si1 N2 Ca1 -85.2(2) . . . . ?
C49 Si1 N2 Si2 93.3(3) . . . . ?
C50' Si1 N2 Ca1' -35.1(4) . . . . ?
C50' Si1 N2 Si2 167.6(4) . . . . ?
C50 Si1 N2 Ca1 31.5(2) . . . . ?
C50 Si1 N2 Si2 -150.0(2) . . . . ?
C51 Si1 N2 Ca1 150.5(3) . . . . ?
C51 Si1 N2 Si2 -31.0(3) . . . . ?
C51' Si1 N2 Ca1' 88.7(5) . . . . ?
C51' Si1 N2 Si2 -68.7(5) . . . . ?
C52' Si2 N2 Ca1' 30.4(18) . . . . ?
C52' Si2 N2 Si1 -170.3(18) . . . . ?
C52 Si2 N2 Ca1 7.7(6) . . . . ?
C52 Si2 N2 Si1 -171.0(7) . . . . ?
C53 Si2 N2 Ca1 -105.6(2) . . . . ?
C53 Si2 N2 Si1 75.8(3) . . . . ?
C53' Si2 N2 Ca1' -93.1(7) . . . . ?
C53' Si2 N2 Si1 66.3(7) . . . . ?
C54 Si2 N2 Ca1 128.8(2) . . . . ?
C54 Si2 N2 Si1 -49.8(3) . . . . ?
C54' Si2 N2 Ca1' 144.9(4) . . . . ?
C54' Si2 N2 Si1 -55.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2338913'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_vrf_PLAT971_6                   
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Yb1             3.14 eA-3  
RESPONSE: This arises from strong absorption effects that were not fully
corrected for. 
;
_vrf_PLAT973_6                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Yb1       1.99 eA-3  
RESPONSE: This arises from strong absorption effects that were not fully
corrected for. 
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H90 N2 O Si2 Yb'
_chemical_formula_sum            'C58 H90 N2 O Si2 Yb'
_chemical_formula_weight         1060.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0441(16)
_cell_length_b                   18.2621(19)
_cell_length_c                   19.510(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.780(2)
_cell_angle_gamma                90
_cell_volume                     5663.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8295
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.0512
_exptl_absorpt_correction_T_min  0.0172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.6356.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49853
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.765
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7289
_reflns_number_total             9956
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.119
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9956
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+5.6957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H52A,H52B,H52C} of C52, All C(H,H) groups
 At 1.5 times of:
  {H22D,H22E,H22F} of C22', {H21D,H21E,H21F} of C21', {H20D,H20E,H20F} of
  C20', {H21A,H21B,H21C} of C21, {H20A,H20B,H20C} of C20, {H22A,H22B,H22C} of
  C22, {H25A,H25B,H25C} of C25, {H29A,H29B,H29C} of C29, {H26A,H26B,H26C} of
  C26, {H32A,H32B,H32C} of C32, {H42A,H42B,H42C} of C42, {H30A,H30B,H30C} of
  C30, {H34A,H34B,H34C} of C34, {H24A,H24B,H24C} of C24, {H33A,H33B,H33C} of
  C33, {H28A,H28B,H28C} of C28, {H47A,H47B,H47C} of C47, {H46A,H46B,H46C} of
  C46, {H48A,H48B,H48C} of C48, {H49A,H49B,H49C} of C49, {H54A,H54B,H54C} of
  C54, {H43A,H43B,H43C} of C43, {H51A,H51B,H51C} of C51, {H50A,H50B,H50C} of
  C50, {H53A,H53B,H53C} of C53, {H44A,H44B,H44C} of C44
2. Restrained distances
 C22-C19 \\sim C22'-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20') \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22') \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20) = Uanis(C20')
Uanis(C22') = Uanis(C22)
Uanis(C21) = Uanis(C21')
4. Others
 Sof(C20')=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21')=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C22')=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C14(H14), C16(H16), C18(H18), C36(H36),
 C38(H38), C40(H40)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C20'(H20D,H20E,H20F), C21'(H21D,H21E,
 H21F), C22'(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.47300(2) 0.33541(2) 0.27863(2) 0.03523(13) Uani 1 1 d . . . . .
Si1 Si 0.55723(14) 0.17648(12) 0.20976(12) 0.0475(5) Uani 1 1 d . . . . .
Si2 Si 0.62929(12) 0.32989(11) 0.19460(10) 0.0383(4) Uani 1 1 d . . . . .
O1S O 0.3474(3) 0.2851(3) 0.2214(2) 0.0471(12) Uani 1 1 d . . . . .
N1 N 0.4580(3) 0.3194(3) 0.3958(3) 0.0298(11) Uani 1 1 d . . . . .
N2 N 0.5604(4) 0.2685(3) 0.2185(3) 0.0423(14) Uani 1 1 d . . . . .
C1 C 0.3734(4) 0.3364(4) 0.3921(3) 0.0348(15) Uani 1 1 d . . . . .
C1S C 0.2884(5) 0.2377(5) 0.2505(4) 0.055(2) Uani 1 1 d . . . . .
H1SA H 0.2401 0.2660 0.2632 0.066 Uiso 1 1 calc R U . . .
H1SB H 0.3161 0.2117 0.2920 0.066 Uiso 1 1 calc R U . . .
C2 C 0.3293(4) 0.3927(4) 0.3524(3) 0.0312(14) Uani 1 1 d . . . . .
C2S C 0.2608(6) 0.1850(5) 0.1926(4) 0.057(2) Uani 1 1 d . . . . .
H2SA H 0.2058 0.1625 0.1976 0.069 Uiso 1 1 calc R U . . .
H2SB H 0.3030 0.1459 0.1901 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2427(4) 0.3950(4) 0.3514(3) 0.0331(14) Uani 1 1 d . . . . .
H3 H 0.2121 0.4311 0.3233 0.040 Uiso 1 1 calc R U . . .
C3S C 0.2544(6) 0.2350(5) 0.1296(5) 0.069(3) Uani 1 1 d . . . . .
H3SA H 0.2592 0.2068 0.0870 0.082 Uiso 1 1 calc R U . . .
H3SB H 0.2005 0.2622 0.1235 0.082 Uiso 1 1 calc R U . . .
C4 C 0.1977(4) 0.3481(3) 0.3888(3) 0.0320(14) Uani 1 1 d . . . . .
C4S C 0.3274(5) 0.2859(5) 0.1465(4) 0.053(2) Uani 1 1 d . . . . .
H4SA H 0.3761 0.2689 0.1246 0.063 Uiso 1 1 calc R U . . .
H4SB H 0.3122 0.3360 0.1299 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2420(4) 0.2956(3) 0.4304(3) 0.0302(13) Uani 1 1 d . . . . .
H5 H 0.2137 0.2644 0.4586 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3290(4) 0.2888(3) 0.4303(3) 0.0300(13) Uani 1 1 d . . . . .
C7 C 0.3916(4) 0.2389(3) 0.4646(3) 0.0293(13) Uani 1 1 d . . . . .
C8 C 0.3885(4) 0.1823(3) 0.5113(3) 0.0322(14) Uani 1 1 d . . . . .
H8 H 0.3363 0.1685 0.5252 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4617(4) 0.1455(3) 0.5379(3) 0.0317(14) Uani 1 1 d . . . . .
C10 C 0.5360(4) 0.1661(3) 0.5129(3) 0.0301(13) Uani 1 1 d . . . . .
H10 H 0.5855 0.1391 0.5288 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5431(4) 0.2228(3) 0.4666(3) 0.0308(14) Uani 1 1 d . . . . .
C12 C 0.4688(4) 0.2606(3) 0.4413(3) 0.0304(13) Uani 1 1 d . . . . .
C13 C 0.3706(4) 0.4509(4) 0.3164(3) 0.0324(14) Uani 1 1 d . . . . .
C14 C 0.3444(4) 0.4677(4) 0.2473(3) 0.0350(15) Uani 1 1 d . . . . .
H14 H 0.3043 0.4369 0.2210 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3751(4) 0.5278(4) 0.2158(3) 0.0363(15) Uani 1 1 d . . . . .
C16 C 0.4339(4) 0.5722(4) 0.2549(3) 0.0345(14) Uani 1 1 d . . . . .
H16 H 0.4551 0.6140 0.2340 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4626(4) 0.5568(4) 0.3245(3) 0.0314(14) Uani 1 1 d . . . . .
C18 C 0.4329(4) 0.4949(3) 0.3538(3) 0.0314(13) Uani 1 1 d . . . . .
H18 H 0.4548 0.4818 0.3998 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3435(5) 0.5469(4) 0.1399(3) 0.0429(17) Uani 1 1 d D . . . .
C23 C 0.5199(4) 0.6124(4) 0.3672(3) 0.0347(14) Uani 1 1 d . . . . .
C24 C 0.4695(5) 0.6827(4) 0.3730(4) 0.0449(17) Uani 1 1 d . . . . .
H24A H 0.4220 0.6726 0.3983 0.067 Uiso 1 1 calc R U . . .
H24B H 0.4483 0.7007 0.3265 0.067 Uiso 1 1 calc R U . . .
H24C H 0.5059 0.7200 0.3978 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5970(4) 0.6295(4) 0.3316(4) 0.0454(17) Uani 1 1 d . . . . .
H25A H 0.6355 0.6612 0.3616 0.068 Uiso 1 1 calc R U . . .
H25B H 0.5791 0.6545 0.2876 0.068 Uiso 1 1 calc R U . . .
H25C H 0.6258 0.5838 0.3229 0.068 Uiso 1 1 calc R U . . .
C26 C 0.5492(4) 0.5852(4) 0.4401(3) 0.0373(15) Uani 1 1 d . . . . .
H26A H 0.5780 0.5382 0.4379 0.056 Uiso 1 1 calc R U . . .
H26B H 0.5005 0.5790 0.4649 0.056 Uiso 1 1 calc R U . . .
H26C H 0.5879 0.6210 0.4645 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1013(4) 0.3554(4) 0.3836(4) 0.0389(16) Uani 1 1 d . . . . .
C28 C 0.0666(5) 0.3170(5) 0.4417(4) 0.058(2) Uani 1 1 d . . . . .
H28A H 0.0942 0.3359 0.4861 0.088 Uiso 1 1 calc R U . . .
H28B H 0.0771 0.2643 0.4390 0.088 Uiso 1 1 calc R U . . .
H28C H 0.0059 0.3258 0.4380 0.088 Uiso 1 1 calc R U . . .
C29 C 0.0627(5) 0.3208(6) 0.3153(5) 0.068(3) Uani 1 1 d . . . . .
H29A H 0.0788 0.2691 0.3146 0.102 Uiso 1 1 calc R U . . .
H29B H 0.0833 0.3464 0.2767 0.102 Uiso 1 1 calc R U . . .
H29C H 0.0013 0.3247 0.3106 0.102 Uiso 1 1 calc R U . . .
C30 C 0.0746(5) 0.4345(5) 0.3829(7) 0.082(3) Uani 1 1 d . . . . .
H30A H 0.0132 0.4373 0.3801 0.123 Uiso 1 1 calc R U . . .
H30B H 0.0925 0.4592 0.3427 0.123 Uiso 1 1 calc R U . . .
H30C H 0.1006 0.4585 0.4254 0.123 Uiso 1 1 calc R U . . .
C31 C 0.4594(4) 0.0877(4) 0.5946(3) 0.0332(14) Uani 1 1 d . . . . .
C32 C 0.4062(5) 0.0219(4) 0.5670(4) 0.056(2) Uani 1 1 d . . . . .
H32A H 0.4313 -0.0010 0.5293 0.084 Uiso 1 1 calc R U . . .
H32B H 0.3490 0.0383 0.5498 0.084 Uiso 1 1 calc R U . . .
H32C H 0.4042 -0.0137 0.6044 0.084 Uiso 1 1 calc R U . . .
C33 C 0.5467(5) 0.0605(5) 0.6242(4) 0.054(2) Uani 1 1 d . . . . .
H33A H 0.5795 0.1012 0.6467 0.080 Uiso 1 1 calc R U . . .
H33B H 0.5752 0.0409 0.5868 0.080 Uiso 1 1 calc R U . . .
H33C H 0.5414 0.0218 0.6582 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4185(5) 0.1209(5) 0.6538(4) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.4152 0.0837 0.6896 0.080 Uiso 1 1 calc R U . . .
H34B H 0.3617 0.1379 0.6361 0.080 Uiso 1 1 calc R U . . .
H34C H 0.4523 0.1623 0.6737 0.080 Uiso 1 1 calc R U . . .
C35 C 0.6282(4) 0.2436(4) 0.4504(3) 0.0314(14) Uani 1 1 d . . . . .
C36 C 0.6521(4) 0.3167(4) 0.4523(3) 0.0337(15) Uani 1 1 d . . . . .
H36 H 0.6116 0.3535 0.4573 0.040 Uiso 1 1 calc R U . . .
C37 C 0.7352(4) 0.3369(3) 0.4468(3) 0.0317(14) Uani 1 1 d . . . . .
C38 C 0.7922(4) 0.2819(4) 0.4380(3) 0.0353(15) Uani 1 1 d . . . . .
H38 H 0.8489 0.2950 0.4351 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7700(4) 0.2082(4) 0.4333(3) 0.0346(14) Uani 1 1 d . . . . .
C40 C 0.6871(4) 0.1903(4) 0.4403(3) 0.0326(14) Uani 1 1 d . . . . .
H40 H 0.6704 0.1404 0.4381 0.039 Uiso 1 1 calc R U . . .
C41 C 0.7595(4) 0.4179(4) 0.4513(3) 0.0379(15) Uani 1 1 d . . . . .
C42 C 0.7128(5) 0.4591(4) 0.3895(4) 0.0457(17) Uani 1 1 d . . . . .
H42A H 0.7274 0.5112 0.3931 0.069 Uiso 1 1 calc R U . . .
H42B H 0.6520 0.4533 0.3892 0.069 Uiso 1 1 calc R U . . .
H42C H 0.7289 0.4391 0.3465 0.069 Uiso 1 1 calc R U . . .
C43 C 0.7359(5) 0.4511(4) 0.5186(4) 0.0457(17) Uani 1 1 d . . . . .
H43A H 0.7690 0.4275 0.5585 0.069 Uiso 1 1 calc R U . . .
H43B H 0.6759 0.4433 0.5207 0.069 Uiso 1 1 calc R U . . .
H43C H 0.7479 0.5038 0.5196 0.069 Uiso 1 1 calc R U . . .
C44 C 0.8535(4) 0.4300(4) 0.4494(4) 0.0483(18) Uani 1 1 d . . . . .
H44A H 0.8661 0.4824 0.4531 0.072 Uiso 1 1 calc R U . . .
H44B H 0.8687 0.4112 0.4057 0.072 Uiso 1 1 calc R U . . .
H44C H 0.8859 0.4040 0.4882 0.072 Uiso 1 1 calc R U . . .
C45 C 0.8368(4) 0.1521(4) 0.4214(3) 0.0364(15) Uani 1 1 d . . . . .
C46 C 0.8720(5) 0.1691(4) 0.3540(4) 0.0432(17) Uani 1 1 d . . . . .
H46A H 0.8260 0.1695 0.3154 0.065 Uiso 1 1 calc R U . . .
H46B H 0.9131 0.1315 0.3457 0.065 Uiso 1 1 calc R U . . .
H46C H 0.8995 0.2171 0.3576 0.065 Uiso 1 1 calc R U . . .
C47 C 0.9092(4) 0.1547(4) 0.4818(4) 0.0442(17) Uani 1 1 d . . . . .
H47A H 0.9359 0.2031 0.4833 0.066 Uiso 1 1 calc R U . . .
H47B H 0.9508 0.1170 0.4751 0.066 Uiso 1 1 calc R U . . .
H47C H 0.8869 0.1458 0.5254 0.066 Uiso 1 1 calc R U . . .
C48 C 0.8014(4) 0.0743(4) 0.4159(4) 0.0459(17) Uani 1 1 d . . . . .
H48A H 0.7799 0.0614 0.4591 0.069 Uiso 1 1 calc R U . . .
H48B H 0.8460 0.0400 0.4079 0.069 Uiso 1 1 calc R U . . .
H48C H 0.7556 0.0716 0.3773 0.069 Uiso 1 1 calc R U . . .
C49 C 0.5022(7) 0.1354(5) 0.2786(4) 0.068(2) Uani 1 1 d . . . . .
H49A H 0.5323 0.1483 0.3241 0.102 Uiso 1 1 calc R U . . .
H49B H 0.5009 0.0820 0.2735 0.102 Uiso 1 1 calc R U . . .
H49C H 0.4446 0.1542 0.2744 0.102 Uiso 1 1 calc R U . . .
C50 C 0.4963(6) 0.1460(5) 0.1256(4) 0.059(2) Uani 1 1 d . . . . .
H50A H 0.4361 0.1539 0.1268 0.089 Uiso 1 1 calc R U . . .
H50B H 0.5067 0.0938 0.1185 0.089 Uiso 1 1 calc R U . . .
H50C H 0.5143 0.1743 0.0875 0.089 Uiso 1 1 calc R U . . .
C51 C 0.6619(6) 0.1330(6) 0.2161(8) 0.109(5) Uani 1 1 d . . . . .
H51A H 0.6908 0.1499 0.1779 0.164 Uiso 1 1 calc R U . . .
H51B H 0.6554 0.0797 0.2137 0.164 Uiso 1 1 calc R U . . .
H51C H 0.6951 0.1465 0.2603 0.164 Uiso 1 1 calc R U . . .
C52 C 0.5903(5) 0.4227(4) 0.2173(4) 0.0499(18) Uani 1 1 d . . . . .
H52A H 0.5330 0.4301 0.1936 0.060 Uiso 1 1 calc R U . . .
H52B H 0.6274 0.4606 0.2027 0.060 Uiso 1 1 calc R U . . .
H52C H 0.5901 0.4258 0.2674 0.060 Uiso 1 1 calc R U . . .
C53 C 0.6377(5) 0.3338(5) 0.0996(4) 0.053(2) Uani 1 1 d . . . . .
H53A H 0.6660 0.2896 0.0861 0.079 Uiso 1 1 calc R U . . .
H53B H 0.6704 0.3770 0.0899 0.079 Uiso 1 1 calc R U . . .
H53C H 0.5813 0.3368 0.0734 0.079 Uiso 1 1 calc R U . . .
C54 C 0.7393(5) 0.3208(5) 0.2410(4) 0.0497(19) Uani 1 1 d . . . . .
H54A H 0.7373 0.3104 0.2900 0.075 Uiso 1 1 calc R U . . .
H54B H 0.7700 0.3667 0.2367 0.075 Uiso 1 1 calc R U . . .
H54C H 0.7681 0.2807 0.2205 0.075 Uiso 1 1 calc R U . . .
C20 C 0.2604(10) 0.5195(9) 0.1145(8) 0.065(4) Uani 0.688(9) 1 d . U P A 1
H20A H 0.2588 0.4664 0.1217 0.097 Uiso 0.688(9) 1 calc R U P A 1
H20B H 0.2472 0.5302 0.0650 0.097 Uiso 0.688(9) 1 calc R U P A 1
H20C H 0.2188 0.5432 0.1396 0.097 Uiso 0.688(9) 1 calc R U P A 1
C21 C 0.3537(8) 0.6280(6) 0.1240(6) 0.054(3) Uani 0.688(9) 1 d . U P A 1
H21A H 0.3261 0.6576 0.1562 0.081 Uiso 0.688(9) 1 calc R U P A 1
H21B H 0.3280 0.6382 0.0765 0.081 Uiso 0.688(9) 1 calc R U P A 1
H21C H 0.4137 0.6403 0.1290 0.081 Uiso 0.688(9) 1 calc R U P A 1
C22 C 0.4069(8) 0.5089(7) 0.0960(5) 0.059(3) Uani 0.688(9) 1 d D . P A 1
H22A H 0.4646 0.5228 0.1144 0.088 Uiso 0.688(9) 1 calc R U P A 1
H22B H 0.3945 0.5246 0.0476 0.088 Uiso 0.688(9) 1 calc R U P A 1
H22C H 0.4009 0.4556 0.0987 0.088 Uiso 0.688(9) 1 calc R U P A 1
C20' C 0.275(2) 0.485(2) 0.104(2) 0.065(4) Uani 0.312(9) 1 d . U P A 2
H20D H 0.3024 0.4372 0.1048 0.097 Uiso 0.312(9) 1 calc R U P A 2
H20E H 0.2549 0.4993 0.0566 0.097 Uiso 0.312(9) 1 calc R U P A 2
H20F H 0.2273 0.4826 0.1308 0.097 Uiso 0.312(9) 1 calc R U P A 2
C21' C 0.2801(18) 0.6167(14) 0.1441(12) 0.054(3) Uani 0.312(9) 1 d . . P A 2
H21D H 0.2248 0.5989 0.1528 0.081 Uiso 0.312(9) 1 calc R U P A 2
H21E H 0.2742 0.6435 0.1002 0.081 Uiso 0.312(9) 1 calc R U P A 2
H21F H 0.3034 0.6493 0.1817 0.081 Uiso 0.312(9) 1 calc R U P A 2
C22' C 0.4102(15) 0.5642(17) 0.0959(12) 0.059(3) Uani 0.312(9) 1 d D U P A 2
H22D H 0.4435 0.6059 0.1157 0.088 Uiso 0.312(9) 1 calc R U P A 2
H22E H 0.3839 0.5764 0.0490 0.088 Uiso 0.312(9) 1 calc R U P A 2
H22F H 0.4469 0.5215 0.0941 0.088 Uiso 0.312(9) 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 Si1 3.542(2) . ?
Yb1 Si2 3.178(2) . ?
Yb1 O1S 2.354(5) . ?
Yb1 N1 2.348(5) . ?
Yb1 N2 2.299(6) . ?
Yb1 C1 2.901(6) . ?
Yb1 C2 3.063(6) . ?
Yb1 C13 2.831(6) . ?
Yb1 C14 3.182(6) . ?
Yb1 C52 2.850(8) . ?
Si1 N2 1.689(7) . ?
Si1 C49 1.862(9) . ?
Si1 C50 1.879(8) . ?
Si1 C51 1.846(10) . ?
Si2 N2 1.684(6) . ?
Si2 C52 1.880(8) . ?
Si2 C53 1.877(7) . ?
Si2 C54 1.879(7) . ?
O1S C1S 1.454(9) . ?
O1S C4S 1.453(8) . ?
N1 C1 1.385(8) . ?
N1 C12 1.390(8) . ?
C1 C2 1.418(9) . ?
C1 C6 1.400(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.505(11) . ?
C2 C3 1.387(9) . ?
C2 C13 1.480(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.524(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.497(11) . ?
C4 C5 1.389(9) . ?
C4 C27 1.542(9) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.401(9) . ?
C6 C7 1.450(8) . ?
C7 C8 1.383(9) . ?
C7 C12 1.433(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(9) . ?
C9 C10 1.399(9) . ?
C9 C31 1.534(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(9) . ?
C11 C12 1.408(9) . ?
C11 C35 1.492(8) . ?
C13 C14 1.391(9) . ?
C13 C18 1.408(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(9) . ?
C15 C16 1.391(9) . ?
C15 C19 1.539(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(9) . ?
C17 C18 1.381(9) . ?
C17 C23 1.536(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.448(16) . ?
C19 C21 1.527(13) . ?
C19 C22 1.577(13) . ?
C19 C20' 1.66(4) . ?
C19 C21' 1.64(3) . ?
C19 C22' 1.494(19) . ?
C23 C24 1.531(10) . ?
C23 C25 1.530(9) . ?
C23 C26 1.519(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.502(10) . ?
C27 C29 1.529(11) . ?
C27 C30 1.506(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 C32 1.528(9) . ?
C31 C33 1.524(9) . ?
C31 C34 1.530(10) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.387(9) . ?
C35 C40 1.389(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(9) . ?
C37 C38 1.385(9) . ?
C37 C41 1.530(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(10) . ?
C39 C40 1.395(9) . ?
C39 C45 1.523(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.529(9) . ?
C41 C43 1.540(10) . ?
C41 C44 1.530(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.532(9) . ?
C45 C47 1.540(9) . ?
C45 C48 1.528(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
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 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 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
Si2 Yb1 Si1 53.85(5) . . ?
Si2 Yb1 C14 117.47(12) . . ?
O1S Yb1 Si1 81.15(13) . . ?
O1S Yb1 Si2 115.31(12) . . ?
O1S Yb1 C1 80.77(17) . . ?
O1S Yb1 C2 72.88(16) . . ?
O1S Yb1 C13 85.67(18) . . ?
O1S Yb1 C14 73.39(17) . . ?
O1S Yb1 C52 126.2(2) . . ?
N1 Yb1 Si1 111.22(13) . . ?
N1 Yb1 Si2 133.63(13) . . ?
N1 Yb1 O1S 102.66(17) . . ?
N1 Yb1 C1 28.17(17) . . ?
N1 Yb1 C2 53.31(17) . . ?
N1 Yb1 C13 72.55(18) . . ?
N1 Yb1 C14 97.61(17) . . ?
N1 Yb1 C52 129.7(2) . . ?
N2 Yb1 Si1 23.10(16) . . ?
N2 Yb1 Si2 30.82(16) . . ?
N2 Yb1 O1S 95.31(19) . . ?
N2 Yb1 N1 125.49(19) . . ?
N2 Yb1 C1 146.1(2) . . ?
N2 Yb1 C2 166.33(19) . . ?
N2 Yb1 C13 160.8(2) . . ?
N2 Yb1 C14 136.90(19) . . ?
N2 Yb1 C52 66.4(2) . . ?
C1 Yb1 Si1 124.91(14) . . ?
C1 Yb1 Si2 161.57(13) . . ?
C1 Yb1 C2 27.34(17) . . ?
C1 Yb1 C14 74.47(18) . . ?
C2 Yb1 Si1 143.92(13) . . ?
C2 Yb1 Si2 161.82(13) . . ?
C2 Yb1 C14 47.25(16) . . ?
C13 Yb1 Si1 166.78(13) . . ?
C13 Yb1 Si2 133.16(13) . . ?
C13 Yb1 C1 52.98(19) . . ?
C13 Yb1 C2 28.73(18) . . ?
C13 Yb1 C14 25.91(17) . . ?
C13 Yb1 C52 97.6(2) . . ?
C14 Yb1 Si1 145.06(12) . . ?
C52 Yb1 Si1 89.52(16) . . ?
C52 Yb1 Si2 35.83(16) . . ?
C52 Yb1 C1 141.3(2) . . ?
C52 Yb1 C2 126.0(2) . . ?
C52 Yb1 C14 86.70(19) . . ?
N2 Si1 Yb1 32.3(2) . . ?
N2 Si1 C49 109.8(4) . . ?
N2 Si1 C50 112.9(4) . . ?
N2 Si1 C51 113.9(4) . . ?
C49 Si1 Yb1 79.3(3) . . ?
C49 Si1 C50 105.6(4) . . ?
C50 Si1 Yb1 113.2(3) . . ?
C51 Si1 Yb1 135.8(4) . . ?
C51 Si1 C49 107.1(6) . . ?
C51 Si1 C50 107.0(5) . . ?
N2 Si2 Yb1 44.4(2) . . ?
N2 Si2 C52 106.5(3) . . ?
N2 Si2 C53 115.9(3) . . ?
N2 Si2 C54 114.6(3) . . ?
C52 Si2 Yb1 62.5(2) . . ?
C53 Si2 Yb1 132.5(3) . . ?
C53 Si2 C52 105.6(4) . . ?
C53 Si2 C54 106.9(4) . . ?
C54 Si2 Yb1 120.7(2) . . ?
C54 Si2 C52 106.7(4) . . ?
C1S O1S Yb1 127.5(4) . . ?
C4S O1S Yb1 122.1(4) . . ?
C4S O1S C1S 109.4(5) . . ?
C1 N1 Yb1 98.7(4) . . ?
C1 N1 C12 104.0(5) . . ?
C12 N1 Yb1 134.2(4) . . ?
Si1 N2 Yb1 124.6(3) . . ?
Si2 N2 Yb1 104.8(3) . . ?
Si2 N2 Si1 130.3(4) . . ?
N1 C1 Yb1 53.2(3) . . ?
N1 C1 C2 127.1(6) . . ?
N1 C1 C6 113.5(6) . . ?
C2 C1 Yb1 82.7(4) . . ?
C6 C1 Yb1 140.8(5) . . ?
C6 C1 C2 119.2(6) . . ?
O1S C1S H1SA 111.1 . . ?
O1S C1S H1SB 111.1 . . ?
O1S C1S C2S 103.2(6) . . ?
H1SA C1S H1SB 109.1 . . ?
C2S C1S H1SA 111.1 . . ?
C2S C1S H1SB 111.1 . . ?
C1 C2 Yb1 69.9(3) . . ?
C1 C2 C13 123.9(5) . . ?
C3 C2 Yb1 145.1(4) . . ?
C3 C2 C1 117.0(6) . . ?
C3 C2 C13 119.0(6) . . ?
C13 C2 Yb1 66.9(3) . . ?
C1S C2S H2SA 111.4 . . ?
C1S C2S H2SB 111.4 . . ?
C1S C2S C3S 101.7(7) . . ?
H2SA C2S H2SB 109.3 . . ?
C3S C2S H2SA 111.4 . . ?
C3S C2S H2SB 111.4 . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C4 124.4(6) . . ?
C4 C3 H3 117.8 . . ?
C2S C3S H3SA 111.1 . . ?
C2S C3S H3SB 111.1 . . ?
H3SA C3S H3SB 109.1 . . ?
C4S C3S C2S 103.2(7) . . ?
C4S C3S H3SA 111.1 . . ?
C4S C3S H3SB 111.1 . . ?
C3 C4 C27 120.0(6) . . ?
C5 C4 C3 118.1(6) . . ?
C5 C4 C27 122.0(6) . . ?
O1S C4S C3S 106.0(7) . . ?
O1S C4S H4SA 110.5 . . ?
O1S C4S H4SB 110.5 . . ?
C3S C4S H4SA 110.5 . . ?
C3S C4S H4SB 110.5 . . ?
H4SA C4S H4SB 108.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.6(6) . . ?
C1 C6 C7 105.4(5) . . ?
C5 C6 C7 133.0(6) . . ?
C8 C7 C6 133.6(6) . . ?
C8 C7 C12 121.6(6) . . ?
C12 C7 C6 104.7(5) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 117.2(6) . . ?
C8 C9 C31 120.0(6) . . ?
C10 C9 C31 122.7(6) . . ?
C9 C10 H10 117.5 . . ?
C11 C10 C9 125.1(6) . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C12 117.0(6) . . ?
C10 C11 C35 119.1(6) . . ?
C12 C11 C35 123.7(6) . . ?
N1 C12 C7 112.2(5) . . ?
N1 C12 C11 129.1(6) . . ?
C11 C12 C7 118.7(6) . . ?
C2 C13 Yb1 84.4(4) . . ?
C14 C13 Yb1 91.3(4) . . ?
C14 C13 C2 121.5(6) . . ?
C14 C13 C18 118.5(6) . . ?
C18 C13 Yb1 99.4(4) . . ?
C18 C13 C2 119.8(5) . . ?
Yb1 C14 H14 91.7 . . ?
C13 C14 Yb1 62.8(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 Yb1 115.4(4) . . ?
C15 C14 C13 121.8(6) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 118.4(6) . . ?
C14 C15 C19 121.1(6) . . ?
C16 C15 C19 120.4(6) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C23 119.1(6) . . ?
C18 C17 C16 118.6(6) . . ?
C18 C17 C23 122.1(5) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18 119.5 . . ?
C15 C19 C22 105.7(6) . . ?
C15 C19 C20' 111.2(13) . . ?
C15 C19 C21' 104.7(10) . . ?
C20 C19 C15 114.8(8) . . ?
C20 C19 C21 112.7(9) . . ?
C20 C19 C22 107.1(9) . . ?
C21 C19 C15 112.6(6) . . ?
C21 C19 C22 102.8(8) . . ?
C21' C19 C20' 99.7(17) . . ?
C22' C19 C15 115.6(11) . . ?
C22' C19 C20' 112.9(18) . . ?
C22' C19 C21' 111.2(16) . . ?
C24 C23 C17 108.1(5) . . ?
C25 C23 C17 110.5(5) . . ?
C25 C23 C24 109.2(6) . . ?
C26 C23 C17 112.3(5) . . ?
C26 C23 C24 107.7(5) . . ?
C26 C23 C25 108.9(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C4 112.3(6) . . ?
C28 C27 C29 108.5(7) . . ?
C28 C27 C30 108.7(7) . . ?
C29 C27 C4 107.8(6) . . ?
C30 C27 C4 111.4(6) . . ?
C30 C27 C29 107.9(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C9 110.8(5) . . ?
C32 C31 C34 107.5(6) . . ?
C33 C31 C9 112.8(5) . . ?
C33 C31 C32 108.6(6) . . ?
C33 C31 C34 108.0(6) . . ?
C34 C31 C9 109.1(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C11 119.9(6) . . ?
C36 C35 C40 119.1(6) . . ?
C40 C35 C11 120.7(6) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(6) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C41 119.2(6) . . ?
C38 C37 C36 118.0(6) . . ?
C38 C37 C41 122.7(6) . . ?
C37 C38 H38 118.6 . . ?
C37 C38 C39 122.8(6) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C40 117.3(6) . . ?
C38 C39 C45 118.8(6) . . ?
C40 C39 C45 123.9(6) . . ?
C35 C40 C39 121.8(6) . . ?
C35 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C37 C41 C43 109.9(5) . . ?
C42 C41 C37 109.6(6) . . ?
C42 C41 C43 109.2(6) . . ?
C42 C41 C44 106.8(6) . . ?
C44 C41 C37 112.5(6) . . ?
C44 C41 C43 108.7(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C46 110.1(5) . . ?
C39 C45 C47 109.5(5) . . ?
C39 C45 C48 112.0(5) . . ?
C46 C45 C47 108.8(6) . . ?
C48 C45 C46 107.8(6) . . ?
C48 C45 C47 108.5(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Yb1 C52 H52A 69.2 . . ?
Yb1 C52 H52B 168.1 . . ?
Yb1 C52 H52C 61.4 . . ?
Si2 C52 Yb1 81.6(3) . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19 C21' H21D 109.5 . . ?
C19 C21' H21E 109.5 . . ?
C19 C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C19 C22' H22D 109.5 . . ?
C19 C22' H22E 109.5 . . ?
C19 C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 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
Yb1 Si1 N2 Si2 173.3(7) . . . . ?
Yb1 Si2 N2 Si1 -174.3(6) . . . . ?
Yb1 O1S C1S C2S -142.5(5) . . . . ?
Yb1 O1S C4S C3S 167.4(5) . . . . ?
Yb1 N1 C1 C2 -40.0(7) . . . . ?
Yb1 N1 C1 C6 136.8(5) . . . . ?
Yb1 N1 C12 C7 -115.6(6) . . . . ?
Yb1 N1 C12 C11 65.6(9) . . . . ?
Yb1 C1 C2 C3 142.6(5) . . . . ?
Yb1 C1 C2 C13 -41.5(6) . . . . ?
Yb1 C1 C6 C5 -117.3(7) . . . . ?
Yb1 C1 C6 C7 63.2(8) . . . . ?
Yb1 C2 C3 C4 96.2(9) . . . . ?
Yb1 C2 C13 C14 88.0(6) . . . . ?
Yb1 C2 C13 C18 -97.7(5) . . . . ?
Yb1 C13 C14 C15 -104.4(6) . . . . ?
Yb1 C13 C18 C17 101.8(6) . . . . ?
Yb1 C14 C15 C16 -72.3(7) . . . . ?
Yb1 C14 C15 C19 109.3(6) . . . . ?
O1S C1S C2S C3S -38.9(9) . . . . ?
N1 C1 C2 Yb1 31.3(6) . . . . ?
N1 C1 C2 C3 173.8(6) . . . . ?
N1 C1 C2 C13 -10.2(10) . . . . ?
N1 C1 C6 C5 -177.3(5) . . . . ?
N1 C1 C6 C7 3.2(7) . . . . ?
N2 Si2 C52 Yb1 6.5(3) . . . . ?
C1 N1 C12 C7 1.8(7) . . . . ?
C1 N1 C12 C11 -177.1(6) . . . . ?
C1 C2 C3 C4 2.9(10) . . . . ?
C1 C2 C13 Yb1 42.6(6) . . . . ?
C1 C2 C13 C14 130.6(7) . . . . ?
C1 C2 C13 C18 -55.1(9) . . . . ?
C1 C6 C7 C8 176.7(7) . . . . ?
C1 C6 C7 C12 -1.8(6) . . . . ?
C1S O1S C4S C3S -1.6(9) . . . . ?
C1S C2S C3S C4S 38.0(9) . . . . ?
C2 C1 C6 C5 -0.2(9) . . . . ?
C2 C1 C6 C7 -179.7(6) . . . . ?
C2 C3 C4 C5 0.4(10) . . . . ?
C2 C3 C4 C27 -179.7(6) . . . . ?
C2 C13 C14 Yb1 -84.2(6) . . . . ?
C2 C13 C14 C15 171.5(6) . . . . ?
C2 C13 C18 C17 -169.3(6) . . . . ?
C2S C3S C4S O1S -22.9(9) . . . . ?
C3 C2 C13 Yb1 -141.5(5) . . . . ?
C3 C2 C13 C14 -53.5(9) . . . . ?
C3 C2 C13 C18 120.8(7) . . . . ?
C3 C4 C5 C6 -3.6(9) . . . . ?
C3 C4 C27 C28 -163.0(7) . . . . ?
C3 C4 C27 C29 77.5(8) . . . . ?
C3 C4 C27 C30 -40.7(10) . . . . ?
C4 C5 C6 C1 3.5(9) . . . . ?
C4 C5 C6 C7 -177.1(6) . . . . ?
C4S O1S C1S C2S 25.8(8) . . . . ?
C5 C4 C27 C28 16.9(10) . . . . ?
C5 C4 C27 C29 -102.6(8) . . . . ?
C5 C4 C27 C30 139.2(8) . . . . ?
C5 C6 C7 C8 -2.8(12) . . . . ?
C5 C6 C7 C12 178.8(6) . . . . ?
C6 C1 C2 Yb1 -145.4(6) . . . . ?
C6 C1 C2 C3 -2.9(9) . . . . ?
C6 C1 C2 C13 173.0(6) . . . . ?
C6 C7 C8 C9 -177.2(6) . . . . ?
C6 C7 C12 N1 0.0(7) . . . . ?
C6 C7 C12 C11 179.0(5) . . . . ?
C7 C8 C9 C10 -3.0(9) . . . . ?
C7 C8 C9 C31 174.4(6) . . . . ?
C8 C7 C12 N1 -178.7(5) . . . . ?
C8 C7 C12 C11 0.3(9) . . . . ?
C8 C9 C10 C11 3.7(9) . . . . ?
C8 C9 C31 C32 65.7(8) . . . . ?
C8 C9 C31 C33 -172.3(6) . . . . ?
C8 C9 C31 C34 -52.4(8) . . . . ?
C9 C10 C11 C12 -2.4(9) . . . . ?
C9 C10 C11 C35 173.4(6) . . . . ?
C10 C9 C31 C32 -117.1(7) . . . . ?
C10 C9 C31 C33 4.8(9) . . . . ?
C10 C9 C31 C34 124.8(7) . . . . ?
C10 C11 C12 N1 179.1(6) . . . . ?
C10 C11 C12 C7 0.3(9) . . . . ?
C10 C11 C35 C36 -131.8(6) . . . . ?
C10 C11 C35 C40 41.6(8) . . . . ?
C11 C35 C36 C37 171.0(6) . . . . ?
C11 C35 C40 C39 -172.2(6) . . . . ?
C12 N1 C1 Yb1 -139.9(5) . . . . ?
C12 N1 C1 C2 -180.0(6) . . . . ?
C12 N1 C1 C6 -3.1(7) . . . . ?
C12 C7 C8 C9 1.1(9) . . . . ?
C12 C11 C35 C36 43.7(9) . . . . ?
C12 C11 C35 C40 -142.9(6) . . . . ?
C13 C2 C3 C4 -173.3(6) . . . . ?
C13 C14 C15 C16 0.1(10) . . . . ?
C13 C14 C15 C19 -178.2(6) . . . . ?
C14 C13 C18 C17 5.1(9) . . . . ?
C14 C15 C16 C17 0.5(10) . . . . ?
C14 C15 C19 C20 24.5(12) . . . . ?
C14 C15 C19 C21 155.3(8) . . . . ?
C14 C15 C19 C22 -93.2(9) . . . . ?
C14 C15 C19 C20' -2.5(18) . . . . ?
C14 C15 C19 C21' 104.3(12) . . . . ?
C14 C15 C19 C22' -133.0(15) . . . . ?
C15 C16 C17 C18 1.6(9) . . . . ?
C15 C16 C17 C23 -173.2(6) . . . . ?
C16 C15 C19 C20 -153.8(9) . . . . ?
C16 C15 C19 C21 -23.0(10) . . . . ?
C16 C15 C19 C22 88.5(9) . . . . ?
C16 C15 C19 C20' 179.2(16) . . . . ?
C16 C15 C19 C21' -74.0(13) . . . . ?
C16 C15 C19 C22' 48.8(16) . . . . ?
C16 C17 C18 C13 -4.5(9) . . . . ?
C16 C17 C23 C24 64.6(7) . . . . ?
C16 C17 C23 C25 -54.9(8) . . . . ?
C16 C17 C23 C26 -176.7(6) . . . . ?
C18 C13 C14 Yb1 101.5(6) . . . . ?
C18 C13 C14 C15 -2.9(10) . . . . ?
C18 C17 C23 C24 -110.1(7) . . . . ?
C18 C17 C23 C25 130.4(6) . . . . ?
C18 C17 C23 C26 8.6(9) . . . . ?
C19 C15 C16 C17 178.9(6) . . . . ?
C23 C17 C18 C13 170.2(6) . . . . ?
C27 C4 C5 C6 176.6(6) . . . . ?
C31 C9 C10 C11 -173.5(6) . . . . ?
C35 C11 C12 N1 3.5(10) . . . . ?
C35 C11 C12 C7 -175.3(6) . . . . ?
C35 C36 C37 C38 1.3(9) . . . . ?
C35 C36 C37 C41 -178.1(6) . . . . ?
C36 C35 C40 C39 1.3(9) . . . . ?
C36 C37 C38 C39 1.1(9) . . . . ?
C36 C37 C41 C42 -65.2(8) . . . . ?
C36 C37 C41 C43 54.8(8) . . . . ?
C36 C37 C41 C44 176.0(6) . . . . ?
C37 C38 C39 C40 -2.3(9) . . . . ?
C37 C38 C39 C45 178.0(6) . . . . ?
C38 C37 C41 C42 115.3(7) . . . . ?
C38 C37 C41 C43 -124.7(7) . . . . ?
C38 C37 C41 C44 -3.4(9) . . . . ?
C38 C39 C40 C35 1.0(9) . . . . ?
C38 C39 C45 C46 -58.8(8) . . . . ?
C38 C39 C45 C47 60.8(8) . . . . ?
C38 C39 C45 C48 -178.7(6) . . . . ?
C40 C35 C36 C37 -2.5(9) . . . . ?
C40 C39 C45 C46 121.5(7) . . . . ?
C40 C39 C45 C47 -118.8(7) . . . . ?
C40 C39 C45 C48 1.6(9) . . . . ?
C41 C37 C38 C39 -179.5(6) . . . . ?
C45 C39 C40 C35 -179.3(6) . . . . ?
C49 Si1 N2 Yb1 -19.9(5) . . . . ?
C49 Si1 N2 Si2 153.4(5) . . . . ?
C50 Si1 N2 Yb1 97.7(4) . . . . ?
C50 Si1 N2 Si2 -89.0(6) . . . . ?
C51 Si1 N2 Yb1 -140.0(6) . . . . ?
C51 Si1 N2 Si2 33.3(8) . . . . ?
C52 Si2 N2 Yb1 -8.2(4) . . . . ?
C52 Si2 N2 Si1 177.5(4) . . . . ?
C53 Si2 N2 Yb1 -125.3(3) . . . . ?
C53 Si2 N2 Si1 60.4(6) . . . . ?
C53 Si2 C52 Yb1 130.2(3) . . . . ?
C54 Si2 N2 Yb1 109.5(3) . . . . ?
C54 Si2 N2 Si1 -64.8(6) . . . . ?
C54 Si2 C52 Yb1 -116.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2338918'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H82 N2 Si2 Yb'
_chemical_formula_sum            'C54 H82 N2 Si2 Yb'
_chemical_formula_weight         988.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.2849(3)
_cell_length_b                   16.1044(3)
_cell_length_c                   20.2204(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6240(10)
_cell_angle_gamma                90
_cell_volume                     5300.84(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.2125
_exptl_absorpt_correction_T_min  0.1642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.7727.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8738
_reflns_number_total             10408
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         10408
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+8.1193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H52A,H52B,H52C} of C52
 At 1.5 times of:
  {H32A,H32B,H32C} of C32, {H33A,H33B,H33C} of C33, {H34A,H34B,H34C} of C34,
  {H28A,H28B,H28C} of C28, {H29A,H29B,H29C} of C29, {H30A,H30B,H30C} of C30,
  {H25D,H25E,H25F} of C25', {H51A,H51B,H51C} of C51, {H49D,H49E,H49F} of C49',
  {H26D,H26E,H26F} of C26', {H20D,H20E,H20F} of C20', {H24D,H24E,H24F} of C24',
  {H50D,H50E,H50F} of C50', {H51D,H51E,H51F} of C51', {H21D,H21E,H21F} of C21',
  {H22D,H22E,H22F} of C22', {H44A,H44B,H44C} of C44, {H42A,H42B,H42C} of C42,
  {H46A,H46B,H46C} of C46, {H43A,H43B,H43C} of C43, {H49A,H49B,H49C} of C49,
  {H53A,H53B,H53C} of C53, {H50A,H50B,H50C} of C50, {H20A,H20B,H20C} of C20,
  {H48A,H48B,H48C} of C48, {H21A,H21B,H21C} of C21, {H26A,H26B,H26C} of C26,
  {H47A,H47B,H47C} of C47, {H22A,H22B,H22C} of C22, {H25A,H25B,H25C} of C25,
  {H24A,H24B,H24C} of C24, {H54A,H54B,H54C} of C54
2. Restrained distances
 C26-C23 \\sim C26'-C23
 with sigma of 0.02
 C24-C23 \\sim C24'-C23
 with sigma of 0.02
 C25-C23 \\sim C25'-C23
 with sigma of 0.02
 C22'-C19 \\sim C22-C19
 with sigma of 0.02
 C20'-C19 \\sim C20-C19
 with sigma of 0.02
 C21'-C19 \\sim C21-C19
 with sigma of 0.02
 Si1-C49' \\sim Si1-C49
 with sigma of 0.02
 Si1-C51 \\sim Si1-C51'
 with sigma of 0.02
 Si1-C50 \\sim Si1-C50'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24') \\sim Ueq, Uanis(C26') \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C25) \\sim Ueq, Uanis(C24') \\sim Ueq, Uanis(C26') \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C26') \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C24')
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C25') \\sim Ueq: with sigma of 0.004 and
sigma for terminal atoms of 0.008
Uanis(C25') \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24') \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C26') \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C21') \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21') \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C23) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C24')
\\sim Ueq, Uanis(C25') \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C26') \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C49) \\sim Ueq, Uanis(C50') \\sim Ueq, Uanis(C51') \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(Yb1') = Uanis(Yb1)
Uanis(C25') = Uanis(C25)
Uanis(C24') = Uanis(C24)
Uanis(C26) = Uanis(C26')
Uanis(C22') = Uanis(C22)
Uanis(C21') = Uanis(C21)
Uanis(C20) = Uanis(C20')
Uanis(C50) = Uanis(C50')
Uanis(C51') = Uanis(C51)
Uanis(C49') = Uanis(C49)
4. Others
 Sof(Yb1')=1-FVAR(1)
 Sof(Yb1)=FVAR(1)
 Sof(C24')=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25')=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26')=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C20')=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21')=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C22')=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(3)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(3)
 Sof(C49')=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50')=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=Sof(C51')=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(4)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C14(H14), C16(H16), C18(H18), C36(H36),
 C38(H38), C40(H40)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C20'(H20D,H20E,H20F), C21'(H21D,H21E,
 H21F), C22'(H22D,H22E,H22F), C24'(H24D,H24E,H24F), C25'(H25D,H25E,H25F),
 C26'(H26D,H26E,H26F), C49'(H49D,H49E,H49F), C50'(H50D,H50E,H50F), C51'(H51D,
 H51E,H51F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.57779(6) 0.19478(6) 0.79522(5) 0.0324(2) Uani 1 1 d D . . . .
Si2 Si 0.45487(6) 0.32614(7) 0.83408(5) 0.0347(2) Uani 1 1 d . . . . .
N1 N 0.61649(15) 0.32689(16) 0.61197(12) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.51782(17) 0.28021(18) 0.78105(13) 0.0313(7) Uani 1 1 d . . . . .
C1 C 0.70112(19) 0.33548(19) 0.61403(14) 0.0218(6) Uani 1 1 d . . . . .
C2 C 0.74978(19) 0.38232(19) 0.65916(15) 0.0235(7) Uani 1 1 d . . . . .
C3 C 0.83416(19) 0.38135(19) 0.65206(15) 0.0245(7) Uani 1 1 d . . . . .
H3 H 0.8673 0.4127 0.6824 0.029 Uiso 1 1 calc R U . . .
C4 C 0.87353(19) 0.33615(19) 0.60211(15) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.82504(18) 0.28991(19) 0.55879(15) 0.0230(7) Uani 1 1 d . . . . .
H5 H 0.8499 0.2586 0.5249 0.028 Uiso 1 1 calc R U . . .
C6 C 0.73984(18) 0.28879(19) 0.56443(14) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.67392(18) 0.24776(19) 0.52854(14) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.66995(19) 0.19337(19) 0.47486(15) 0.0240(7) Uani 1 1 d . . . . .
H8 H 0.7190 0.1772 0.4540 0.029 Uiso 1 1 calc R U . . .
C9 C 0.59476(19) 0.16272(19) 0.45175(15) 0.0236(7) Uani 1 1 d . . . . .
C10 C 0.52317(19) 0.18903(19) 0.48339(15) 0.0242(7) Uani 1 1 d . . . . .
H10 H 0.4716 0.1678 0.4681 0.029 Uiso 1 1 calc R U . . .
C11 C 0.52474(18) 0.24447(19) 0.53577(14) 0.0220(6) Uani 1 1 d . . . . .
C12 C 0.60122(18) 0.27355(19) 0.55928(14) 0.0214(6) Uani 1 1 d . . . . .
C13 C 0.71230(19) 0.43381(19) 0.71072(15) 0.0242(7) Uani 1 1 d . . . . .
C14 C 0.74091(19) 0.4336(2) 0.77559(15) 0.0276(7) Uani 1 1 d . . . . .
H14 H 0.7834 0.3960 0.7883 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7094(2) 0.4873(2) 0.82363(16) 0.0302(8) Uani 1 1 d . . . . .
C16 C 0.6479(2) 0.5418(2) 0.80323(16) 0.0296(7) Uani 1 1 d . . . . .
H16 H 0.6254 0.5783 0.8349 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6178(2) 0.5453(2) 0.73832(17) 0.0304(7) Uani 1 1 d . . . . .
C18 C 0.6489(2) 0.4894(2) 0.69316(16) 0.0286(7) Uani 1 1 d . . . . .
H18 H 0.6267 0.4887 0.6492 0.034 Uiso 1 1 calc R U . A 1
C19 C 0.7477(2) 0.4887(3) 0.89316(18) 0.0492(11) Uani 1 1 d D . . . .
C23 C 0.5598(3) 0.6155(3) 0.7154(2) 0.0458(10) Uani 1 1 d D U . . .
C27 C 0.96602(19) 0.3465(2) 0.59095(16) 0.0282(7) Uani 1 1 d . . . . .
C28 C 1.0041(2) 0.2676(3) 0.5629(2) 0.0465(10) Uani 1 1 d . . . . .
H28A H 0.9946 0.2210 0.5929 0.070 Uiso 1 1 calc R U . . .
H28B H 1.0633 0.2758 0.5584 0.070 Uiso 1 1 calc R U . . .
H28C H 0.9788 0.2555 0.5194 0.070 Uiso 1 1 calc R U . . .
C29 C 0.9761(2) 0.4165(3) 0.5412(2) 0.0540(12) Uani 1 1 d . . . . .
H29A H 0.9480 0.4016 0.4993 0.081 Uiso 1 1 calc R U . . .
H29B H 1.0346 0.4252 0.5336 0.081 Uiso 1 1 calc R U . . .
H29C H 0.9521 0.4676 0.5585 0.081 Uiso 1 1 calc R U . . .
C30 C 1.0138(2) 0.3685(3) 0.6540(2) 0.0453(10) Uani 1 1 d . . . . .
H30A H 0.9954 0.4227 0.6701 0.068 Uiso 1 1 calc R U . . .
H30B H 1.0726 0.3711 0.6450 0.068 Uiso 1 1 calc R U . . .
H30C H 1.0043 0.3261 0.6877 0.068 Uiso 1 1 calc R U . . .
C31 C 0.5882(2) 0.1012(2) 0.39398(15) 0.0253(7) Uani 1 1 d . . . . .
C32 C 0.6707(2) 0.0880(2) 0.36085(17) 0.0384(9) Uani 1 1 d . . . . .
H32A H 0.6922 0.1417 0.3464 0.058 Uiso 1 1 calc R U . . .
H32B H 0.6629 0.0515 0.3224 0.058 Uiso 1 1 calc R U . . .
H32C H 0.7098 0.0625 0.3925 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5585(2) 0.0169(2) 0.41880(16) 0.0290(7) Uani 1 1 d . . . . .
H33A H 0.5992 -0.0060 0.4505 0.044 Uiso 1 1 calc R U . . .
H33B H 0.5515 -0.0213 0.3813 0.044 Uiso 1 1 calc R U . . .
H33C H 0.5059 0.0238 0.4405 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5268(3) 0.1323(2) 0.34106(18) 0.0437(10) Uani 1 1 d . . . . .
H34A H 0.4724 0.1373 0.3601 0.066 Uiso 1 1 calc R U . . .
H34B H 0.5243 0.0929 0.3042 0.066 Uiso 1 1 calc R U . . .
H34C H 0.5445 0.1867 0.3250 0.066 Uiso 1 1 calc R U . . .
C35 C 0.44788(18) 0.2764(2) 0.56559(15) 0.0234(7) Uani 1 1 d . . . . .
C36 C 0.42254(18) 0.3582(2) 0.55272(15) 0.0253(7) Uani 1 1 d . . . . .
H36 H 0.4567 0.3935 0.5278 0.030 Uiso 1 1 calc R U . B 1
C37 C 0.34864(19) 0.3890(2) 0.57559(15) 0.0249(7) Uani 1 1 d . . . . .
C38 C 0.30261(19) 0.3362(2) 0.61494(16) 0.0281(7) Uani 1 1 d . . . . .
H38 H 0.2527 0.3565 0.6319 0.034 Uiso 1 1 calc R U . . .
C39 C 0.3260(2) 0.2557(2) 0.63046(17) 0.0304(8) Uani 1 1 d . . . . .
C40 C 0.40024(19) 0.2268(2) 0.60530(16) 0.0272(7) Uani 1 1 d . . . . .
H40 H 0.4182 0.1721 0.6157 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3127(2) 0.4732(2) 0.55388(18) 0.0358(8) Uani 1 1 d . . . . .
C42 C 0.3753(2) 0.5261(2) 0.51801(19) 0.0395(9) Uani 1 1 d . . . . .
H42A H 0.3502 0.5793 0.5054 0.059 Uiso 1 1 calc R U . . .
H42B H 0.3926 0.4969 0.4782 0.059 Uiso 1 1 calc R U . . .
H42C H 0.4231 0.5361 0.5474 0.059 Uiso 1 1 calc R U . . .
C43 C 0.2802(3) 0.5215(3) 0.6126(2) 0.0543(12) Uani 1 1 d . . . . .
H43A H 0.3251 0.5314 0.6449 0.081 Uiso 1 1 calc R U . . .
H43B H 0.2369 0.4893 0.6334 0.081 Uiso 1 1 calc R U . . .
H43C H 0.2578 0.5748 0.5972 0.081 Uiso 1 1 calc R U . . .
C44 C 0.2413(2) 0.4557(3) 0.5038(2) 0.0616(13) Uani 1 1 d . . . . .
H44A H 0.2180 0.5084 0.4879 0.092 Uiso 1 1 calc R U . . .
H44B H 0.1986 0.4234 0.5254 0.092 Uiso 1 1 calc R U . . .
H44C H 0.2619 0.4241 0.4663 0.092 Uiso 1 1 calc R U . . .
C45 C 0.2714(2) 0.1973(2) 0.6702(2) 0.0456(10) Uani 1 1 d . . . . .
C46 C 0.2163(3) 0.2455(3) 0.7162(2) 0.0548(12) Uani 1 1 d . . . . .
H46A H 0.2498 0.2837 0.7434 0.082 Uiso 1 1 calc R U . . .
H46B H 0.1879 0.2066 0.7450 0.082 Uiso 1 1 calc R U . . .
H46C H 0.1757 0.2772 0.6899 0.082 Uiso 1 1 calc R U . . .
C47 C 0.2204(3) 0.1470(3) 0.6213(3) 0.0712(15) Uani 1 1 d . . . . .
H47A H 0.1869 0.1844 0.5935 0.107 Uiso 1 1 calc R U . . .
H47B H 0.1844 0.1094 0.6453 0.107 Uiso 1 1 calc R U . . .
H47C H 0.2566 0.1144 0.5935 0.107 Uiso 1 1 calc R U . . .
C48 C 0.3246(3) 0.1386(3) 0.7142(2) 0.0582(13) Uani 1 1 d . . . . .
H48A H 0.3543 0.0999 0.6862 0.087 Uiso 1 1 calc R U . . .
H48B H 0.2890 0.1073 0.7436 0.087 Uiso 1 1 calc R U . . .
H48C H 0.3640 0.1714 0.7408 0.087 Uiso 1 1 calc R U . . .
C52 C 0.3965(3) 0.4096(3) 0.7858(2) 0.0537(12) Uani 1 1 d . . . . .
H52A H 0.3723 0.3855 0.7453 0.064 Uiso 1 1 calc R U . C 1
H52B H 0.4344 0.4543 0.7743 0.064 Uiso 1 1 calc R U . C 1
H52C H 0.3529 0.4320 0.8130 0.064 Uiso 1 1 calc R U . C 1
C53 C 0.5075(3) 0.3834(3) 0.9035(2) 0.0690(15) Uani 1 1 d . . . . .
H53A H 0.5386 0.3441 0.9315 0.104 Uiso 1 1 calc R U . . .
H53B H 0.4664 0.4116 0.9300 0.104 Uiso 1 1 calc R U . . .
H53C H 0.5451 0.4246 0.8855 0.104 Uiso 1 1 calc R U . . .
C54 C 0.3767(3) 0.2582(3) 0.8729(2) 0.0547(12) Uani 1 1 d . . . . .
H54A H 0.3398 0.2352 0.8383 0.082 Uiso 1 1 calc R U . . .
H54B H 0.3447 0.2909 0.9039 0.082 Uiso 1 1 calc R U . . .
H54C H 0.4045 0.2127 0.8967 0.082 Uiso 1 1 calc R U . . .
Yb1 Yb 0.51409(2) 0.35795(2) 0.68639(2) 0.02845(7) Uani 0.9250(5) 1 d . . P D 1
C20 C 0.7621(5) 0.4017(4) 0.9205(3) 0.0622(19) Uani 0.829(12) 1 d D U P E 1
H20A H 0.7096 0.3720 0.9218 0.093 Uiso 0.829(12) 1 calc R U P E 1
H20B H 0.7864 0.4054 0.9653 0.093 Uiso 0.829(12) 1 calc R U P E 1
H20C H 0.7996 0.3716 0.8919 0.093 Uiso 0.829(12) 1 calc R U P E 1
C21 C 0.8320(3) 0.5355(5) 0.8882(3) 0.0517(18) Uani 0.829(12) 1 d D . P E 1
H21A H 0.8666 0.5066 0.8567 0.078 Uiso 0.829(12) 1 calc R U P E 1
H21B H 0.8598 0.5365 0.9318 0.078 Uiso 0.829(12) 1 calc R U P E 1
H21C H 0.8222 0.5925 0.8730 0.078 Uiso 0.829(12) 1 calc R U P E 1
C22 C 0.6978(4) 0.5416(5) 0.9413(4) 0.0471(18) Uani 0.829(12) 1 d D U P E 1
H22A H 0.6410 0.5215 0.9414 0.071 Uiso 0.829(12) 1 calc R U P E 1
H22B H 0.6984 0.5997 0.9270 0.071 Uiso 0.829(12) 1 calc R U P E 1
H22C H 0.7224 0.5372 0.9860 0.071 Uiso 0.829(12) 1 calc R U P E 1
C24 C 0.6043(5) 0.6709(5) 0.6641(4) 0.0579(17) Uani 0.533(5) 1 d D U P F 1
H24A H 0.5658 0.7124 0.6460 0.087 Uiso 0.533(5) 1 calc R U P F 1
H24B H 0.6242 0.6361 0.6282 0.087 Uiso 0.533(5) 1 calc R U P F 1
H24C H 0.6509 0.6991 0.6861 0.087 Uiso 0.533(5) 1 calc R U P F 1
C25 C 0.5163(6) 0.6596(6) 0.7650(5) 0.061(2) Uani 0.533(5) 1 d D U P F 1
H25A H 0.4716 0.6917 0.7440 0.092 Uiso 0.533(5) 1 calc R U P F 1
H25B H 0.5541 0.6972 0.7887 0.092 Uiso 0.533(5) 1 calc R U P F 1
H25C H 0.4934 0.6199 0.7963 0.092 Uiso 0.533(5) 1 calc R U P F 1
C26 C 0.4897(6) 0.5745(6) 0.6684(4) 0.0564(18) Uani 0.533(5) 1 d D U P F 1
H26A H 0.4569 0.5360 0.6943 0.085 Uiso 0.533(5) 1 calc R U P F 1
H26B H 0.5154 0.5442 0.6324 0.085 Uiso 0.533(5) 1 calc R U P F 1
H26C H 0.4542 0.6182 0.6498 0.085 Uiso 0.533(5) 1 calc R U P F 1
C49 C 0.6772(3) 0.2035(3) 0.7527(3) 0.0524(14) Uani 0.806(4) 1 d D U P D 1
H49A H 0.6667 0.2130 0.7053 0.079 Uiso 0.806(4) 1 calc R U P D 1
H49B H 0.7085 0.1520 0.7589 0.079 Uiso 0.806(4) 1 calc R U P D 1
H49C H 0.7088 0.2501 0.7714 0.079 Uiso 0.806(4) 1 calc R U P D 1
C50 C 0.6042(4) 0.1751(5) 0.8838(3) 0.076(2) Uani 0.806(4) 1 d D . P D 1
H50A H 0.6338 0.2230 0.9024 0.114 Uiso 0.806(4) 1 calc R U P D 1
H50B H 0.6390 0.1256 0.8877 0.114 Uiso 0.806(4) 1 calc R U P D 1
H50C H 0.5537 0.1663 0.9081 0.114 Uiso 0.806(4) 1 calc R U P D 1
C51 C 0.5296(3) 0.0983(3) 0.7627(3) 0.0628(16) Uani 0.806(4) 1 d D . P D 1
H51A H 0.4810 0.0852 0.7882 0.094 Uiso 0.806(4) 1 calc R U P D 1
H51B H 0.5690 0.0524 0.7665 0.094 Uiso 0.806(4) 1 calc R U P D 1
H51C H 0.5133 0.1061 0.7161 0.094 Uiso 0.806(4) 1 calc R U P D 1
Yb1' Yb 0.55218(17) 0.38094(15) 0.70794(12) 0.02845(7) Uani 0.0750(5) 1 d . . P
D 2
C20' C 0.724(2) 0.3970(14) 0.9154(18) 0.0622(19) Uani 0.171(12) 1 d D . P E 2
H20D H 0.6643 0.3889 0.9085 0.093 Uiso 0.171(12) 1 calc R U P E 2
H20E H 0.7382 0.3895 0.9624 0.093 Uiso 0.171(12) 1 calc R U P E 2
H20F H 0.7533 0.3565 0.8891 0.093 Uiso 0.171(12) 1 calc R U P E 2
C21' C 0.8379(10) 0.485(3) 0.9023(14) 0.0517(18) Uani 0.171(12) 1 d D U P E 2
H21D H 0.8598 0.4406 0.8748 0.078 Uiso 0.171(12) 1 calc R U P E 2
H21E H 0.8520 0.4741 0.9489 0.078 Uiso 0.171(12) 1 calc R U P E 2
H21F H 0.8618 0.5383 0.8892 0.078 Uiso 0.171(12) 1 calc R U P E 2
C22' C 0.684(2) 0.516(3) 0.944(2) 0.0471(18) Uani 0.171(12) 1 d D . P E 2
H22D H 0.6720 0.5751 0.9393 0.071 Uiso 0.171(12) 1 calc R U P E 2
H22E H 0.7056 0.5050 0.9893 0.071 Uiso 0.171(12) 1 calc R U P E 2
H22F H 0.6328 0.4839 0.9371 0.071 Uiso 0.171(12) 1 calc R U P E 2
C24' C 0.6126(6) 0.6972(6) 0.7264(5) 0.0579(17) Uani 0.467(5) 1 d D U P F 2
H24D H 0.5797 0.7457 0.7131 0.087 Uiso 0.467(5) 1 calc R U P F 2
H24E H 0.6617 0.6944 0.6996 0.087 Uiso 0.467(5) 1 calc R U P F 2
H24F H 0.6290 0.7020 0.7732 0.087 Uiso 0.467(5) 1 calc R U P F 2
C25' C 0.4923(7) 0.6275(7) 0.7685(5) 0.061(2) Uani 0.467(5) 1 d D U P F 2
H25D H 0.5188 0.6357 0.8121 0.092 Uiso 0.467(5) 1 calc R U P F 2
H25E H 0.4572 0.5782 0.7694 0.092 Uiso 0.467(5) 1 calc R U P F 2
H25F H 0.4588 0.6763 0.7571 0.092 Uiso 0.467(5) 1 calc R U P F 2
C26' C 0.5174(7) 0.6049(7) 0.6523(5) 0.0564(18) Uani 0.467(5) 1 d D U P F 2
H26D H 0.4937 0.5490 0.6497 0.085 Uiso 0.467(5) 1 calc R U P F 2
H26E H 0.5562 0.6123 0.6166 0.085 Uiso 0.467(5) 1 calc R U P F 2
H26F H 0.4734 0.6462 0.6477 0.085 Uiso 0.467(5) 1 calc R U P F 2
C49' C 0.6192(13) 0.1522(13) 0.7185(9) 0.0524(14) Uani 0.194(4) 1 d D . P D 2
H49D H 0.5738 0.1329 0.6896 0.079 Uiso 0.194(4) 1 calc R U P D 2
H49E H 0.6558 0.1055 0.7293 0.079 Uiso 0.194(4) 1 calc R U P D 2
H49F H 0.6500 0.1955 0.6959 0.079 Uiso 0.194(4) 1 calc R U P D 2
C50' C 0.6664(13) 0.2149(17) 0.8526(11) 0.076(2) Uani 0.194(4) 1 d D U P D 2
H50D H 0.7033 0.2552 0.8325 0.114 Uiso 0.194(4) 1 calc R U P D 2
H50E H 0.6961 0.1629 0.8612 0.114 Uiso 0.194(4) 1 calc R U P D 2
H50F H 0.6466 0.2372 0.8943 0.114 Uiso 0.194(4) 1 calc R U P D 2
C51' C 0.5232(13) 0.1060(12) 0.8350(14) 0.0628(16) Uani 0.194(4) 1 d D U P D 2
H51D H 0.5053 0.1229 0.8789 0.094 Uiso 0.194(4) 1 calc R U P D 2
H51E H 0.5606 0.0585 0.8395 0.094 Uiso 0.194(4) 1 calc R U P D 2
H51F H 0.4752 0.0903 0.8075 0.094 Uiso 0.194(4) 1 calc R U P D 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
Si1 N2 1.707(3) . ?
Si1 Yb1 3.5629(9) . ?
Si1 C49 1.860(5) . ?
Si1 C50 1.857(5) . ?
Si1 C51 1.854(6) . ?
Si1 Yb1' 3.498(2) . ?
Si1 C49' 1.840(15) . ?
Si1 C50' 1.853(17) . ?
Si1 C51' 1.877(16) . ?
Si2 N2 1.676(3) . ?
Si2 C52 1.900(4) . ?
Si2 C53 1.867(5) . ?
Si2 C54 1.868(4) . ?
Si2 Yb1 3.2052(9) . ?
Si2 Yb1' 3.166(2) . ?
N1 C1 1.385(4) . ?
N1 C12 1.386(4) . ?
N1 Yb1 2.332(2) . ?
N1 Yb1' 2.395(3) . ?
N2 Yb1 2.286(3) . ?
N2 Yb1' 2.275(3) . ?
C1 C2 1.410(4) . ?
C1 C6 1.416(4) . ?
C1 Yb1' 3.207(3) . ?
C2 C3 1.386(4) . ?
C2 C13 1.478(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(4) . ?
C4 C5 1.381(4) . ?
C4 C27 1.538(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(4) . ?
C6 C7 1.439(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.415(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 C10 1.411(4) . ?
C9 C31 1.533(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 C12 1.401(4) . ?
C11 C35 1.496(4) . ?
C13 C14 1.379(4) . ?
C13 C18 1.405(4) . ?
C13 Yb1' 2.742(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.408(4) . ?
C15 C16 1.386(5) . ?
C15 C19 1.522(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(5) . ?
C17 C18 1.388(4) . ?
C17 C23 1.536(5) . ?
C17 Yb1' 2.913(5) . ?
C18 H18 0.9500 . ?
C18 Yb1 3.050(3) . ?
C18 Yb1' 2.376(4) . ?
C19 C20 1.521(7) . ?
C19 C21 1.572(7) . ?
C19 C22 1.542(6) . ?
C19 C20' 1.596(18) . ?
C19 C21' 1.476(16) . ?
C19 C22' 1.554(18) . ?
C23 C24 1.561(9) . ?
C23 C25 1.433(9) . ?
C23 C26 1.606(9) . ?
C23 C24' 1.584(10) . ?
C23 C25' 1.571(10) . ?
C23 C26' 1.444(10) . ?
C27 C28 1.529(5) . ?
C27 C29 1.523(5) . ?
C27 C30 1.517(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 C32 1.534(5) . ?
C31 C33 1.531(4) . ?
C31 C34 1.528(5) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.403(4) . ?
C35 C40 1.386(4) . ?
C35 Yb1 2.950(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(4) . ?
C36 Yb1 3.050(3) . ?
C37 C38 1.397(4) . ?
C37 C41 1.535(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C39 C40 1.404(4) . ?
C39 C45 1.537(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.528(5) . ?
C41 C43 1.527(5) . ?
C41 C44 1.547(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.524(5) . ?
C45 C47 1.510(6) . ?
C45 C48 1.546(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 Yb1 2.936(4) . ?
C52 Yb1' 3.057(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
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 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 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 Si1 Yb1 31.41(9) . . ?
N2 Si1 C49 111.29(19) . . ?
N2 Si1 C50 114.5(2) . . ?
N2 Si1 C51 112.4(2) . . ?
N2 Si1 Yb1' 33.37(10) . . ?
N2 Si1 C49' 112.3(7) . . ?
N2 Si1 C50' 113.3(9) . . ?
N2 Si1 C51' 114.2(7) . . ?
C49 Si1 Yb1 84.31(16) . . ?
C50 Si1 Yb1 141.0(2) . . ?
C50 Si1 C49 106.2(3) . . ?
C51 Si1 Yb1 106.6(2) . . ?
C51 Si1 C49 105.3(3) . . ?
C51 Si1 C50 106.5(3) . . ?
C49' Si1 Yb1' 86.3(7) . . ?
C49' Si1 C50' 107.2(11) . . ?
C49' Si1 C51' 105.5(11) . . ?
C50' Si1 Yb1' 104.2(9) . . ?
C50' Si1 C51' 103.6(12) . . ?
C51' Si1 Yb1' 144.9(7) . . ?
N2 Si2 C52 106.84(15) . . ?
N2 Si2 C53 115.0(2) . . ?
N2 Si2 C54 116.51(19) . . ?
N2 Si2 Yb1 43.03(9) . . ?
N2 Si2 Yb1' 43.83(10) . . ?
C52 Si2 Yb1 64.39(11) . . ?
C52 Si2 Yb1' 69.12(12) . . ?
C53 Si2 C52 104.4(2) . . ?
C53 Si2 C54 106.1(2) . . ?
C53 Si2 Yb1 118.54(15) . . ?
C53 Si2 Yb1' 103.80(16) . . ?
C54 Si2 C52 107.05(19) . . ?
C54 Si2 Yb1 135.34(15) . . ?
C54 Si2 Yb1' 149.77(17) . . ?
C1 N1 C12 104.0(2) . . ?
C1 N1 Yb1 133.5(2) . . ?
C1 N1 Yb1' 113.4(2) . . ?
C12 N1 Yb1 120.87(19) . . ?
C12 N1 Yb1' 140.8(2) . . ?
Si1 N2 Yb1 125.69(14) . . ?
Si1 N2 Yb1' 122.26(15) . . ?
Si2 N2 Si1 127.28(16) . . ?
Si2 N2 Yb1 106.96(14) . . ?
Si2 N2 Yb1' 105.50(15) . . ?
N1 C1 C2 127.8(3) . . ?
N1 C1 C6 112.9(3) . . ?
N1 C1 Yb1' 43.26(15) . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 Yb1' 85.14(18) . . ?
C6 C1 Yb1' 154.2(2) . . ?
C1 C2 C13 121.4(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C13 120.7(3) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.4(3) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C27 121.0(3) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C27 120.7(3) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 105.1(3) . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 C7 133.9(3) . . ?
C8 C7 C6 134.3(3) . . ?
C8 C7 C12 120.3(3) . . ?
C12 C7 C6 105.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 C31 121.9(3) . . ?
C10 C9 C31 119.9(3) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.9(3) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 C35 122.2(3) . . ?
C12 C11 C35 119.6(3) . . ?
N1 C12 C7 112.7(3) . . ?
N1 C12 C11 127.3(3) . . ?
C11 C12 C7 120.0(3) . . ?
C2 C13 Yb1' 102.9(2) . . ?
C14 C13 C2 122.3(3) . . ?
C14 C13 C18 117.9(3) . . ?
C14 C13 Yb1' 108.3(2) . . ?
C18 C13 C2 119.7(3) . . ?
C18 C13 Yb1' 60.06(18) . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.3(3) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C19 119.9(3) . . ?
C16 C15 C14 117.3(3) . . ?
C16 C15 C19 122.7(3) . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.6(3) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C23 120.8(3) . . ?
C16 C17 Yb1' 106.3(2) . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C23 120.7(3) . . ?
C18 C17 Yb1' 53.88(19) . . ?
C23 C17 Yb1' 112.7(2) . . ?
C13 C18 H18 119.1 . . ?
C13 C18 Yb1 95.3(2) . . ?
C13 C18 Yb1' 89.1(2) . . ?
C17 C18 C13 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 Yb1 101.8(2) . . ?
C17 C18 Yb1' 98.0(2) . . ?
Yb1 C18 H18 72.3 . . ?
C15 C19 C21 106.5(4) . . ?
C15 C19 C22 112.4(4) . . ?
C15 C19 C20' 98.6(14) . . ?
C15 C19 C22' 110.8(19) . . ?
C20 C19 C15 112.1(4) . . ?
C20 C19 C21 109.8(4) . . ?
C20 C19 C22 111.0(5) . . ?
C22 C19 C21 104.6(5) . . ?
C21' C19 C15 119.7(12) . . ?
C21' C19 C20' 100.4(17) . . ?
C21' C19 C22' 128(2) . . ?
C22' C19 C20' 84(2) . . ?
C17 C23 C24 109.2(4) . . ?
C17 C23 C26 107.2(4) . . ?
C17 C23 C24' 104.0(4) . . ?
C17 C23 C25' 108.7(5) . . ?
C24 C23 C26 100.3(6) . . ?
C25 C23 C17 117.7(5) . . ?
C25 C23 C24 115.4(6) . . ?
C25 C23 C26 105.1(6) . . ?
C25' C23 C24' 100.9(6) . . ?
C26' C23 C17 117.0(5) . . ?
C26' C23 C24' 117.8(7) . . ?
C26' C23 C25' 107.0(7) . . ?
C28 C27 C4 111.9(3) . . ?
C29 C27 C4 107.5(3) . . ?
C29 C27 C28 108.5(3) . . ?
C30 C27 C4 112.5(3) . . ?
C30 C27 C28 107.6(3) . . ?
C30 C27 C29 108.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C31 C32 112.3(3) . . ?
C33 C31 C9 109.9(3) . . ?
C33 C31 C32 108.0(3) . . ?
C34 C31 C9 110.6(3) . . ?
C34 C31 C32 107.7(3) . . ?
C34 C31 C33 108.3(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C35 Yb1 101.34(18) . . ?
C36 C35 C11 119.6(3) . . ?
C36 C35 Yb1 80.47(18) . . ?
C40 C35 C11 121.6(3) . . ?
C40 C35 C36 118.9(3) . . ?
C40 C35 Yb1 88.54(19) . . ?
C35 C36 H36 119.2 . . ?
C35 C36 Yb1 72.55(17) . . ?
C37 C36 C35 121.7(3) . . ?
C37 C36 H36 119.2 . . ?
C37 C36 Yb1 96.41(19) . . ?
Yb1 C36 H36 101.1 . . ?
C36 C37 C38 117.0(3) . . ?
C36 C37 C41 123.0(3) . . ?
C38 C37 C41 119.6(3) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 C37 123.4(3) . . ?
C39 C38 H38 118.3 . . ?
C38 C39 C40 117.6(3) . . ?
C38 C39 C45 122.1(3) . . ?
C40 C39 C45 120.2(3) . . ?
C35 C40 C39 121.4(3) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C37 C41 C44 107.5(3) . . ?
C42 C41 C37 112.0(3) . . ?
C42 C41 C44 106.9(3) . . ?
C43 C41 C37 111.4(3) . . ?
C43 C41 C42 109.6(3) . . ?
C43 C41 C44 109.3(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C48 110.7(3) . . ?
C46 C45 C39 111.6(3) . . ?
C46 C45 C48 106.8(3) . . ?
C47 C45 C39 107.6(3) . . ?
C47 C45 C46 110.5(4) . . ?
C47 C45 C48 109.7(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
Si2 C52 Yb1 79.91(12) . . ?
Si2 C52 Yb1' 75.39(12) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Yb1 C52 H52A 64.5 . . ?
Yb1 C52 H52B 67.6 . . ?
Yb1 C52 H52C 170.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 Yb1 Si1 52.89(2) . . ?
N1 Yb1 Si1 92.25(6) . . ?
N1 Yb1 Si2 143.76(6) . . ?
N1 Yb1 C18 69.57(9) . . ?
N1 Yb1 C35 67.76(9) . . ?
N1 Yb1 C36 76.64(8) . . ?
N1 Yb1 C52 174.23(12) . . ?
N2 Yb1 Si1 22.90(7) . . ?
N2 Yb1 Si2 30.02(7) . . ?
N2 Yb1 N1 114.85(9) . . ?
N2 Yb1 C18 109.91(10) . . ?
N2 Yb1 C35 116.74(10) . . ?
N2 Yb1 C36 138.03(10) . . ?
N2 Yb1 C52 65.43(10) . . ?
C18 Yb1 Si1 106.72(6) . . ?
C18 Yb1 Si2 107.72(6) . . ?
C35 Yb1 Si1 106.05(6) . . ?
C35 Yb1 Si2 126.00(6) . . ?
C35 Yb1 C18 126.28(8) . . ?
C35 Yb1 C36 26.98(8) . . ?
C36 Yb1 Si1 132.46(6) . . ?
C36 Yb1 Si2 132.34(6) . . ?
C36 Yb1 C18 111.83(9) . . ?
C52 Yb1 Si1 88.28(8) . . ?
C52 Yb1 Si2 35.70(8) . . ?
C52 Yb1 C18 104.77(12) . . ?
C52 Yb1 C35 117.59(12) . . ?
C52 Yb1 C36 107.14(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 Yb1' Si1 53.84(4) . . ?
Si2 Yb1' C1 144.84(9) . . ?
N1 Yb1' Si1 92.79(9) . . ?
N1 Yb1' Si2 142.35(12) . . ?
N1 Yb1' C1 23.34(8) . . ?
N1 Yb1' C13 72.07(11) . . ?
N1 Yb1' C17 109.57(13) . . ?
N1 Yb1' C52 149.36(18) . . ?
N2 Yb1' Si1 24.37(7) . . ?
N2 Yb1' Si2 30.68(7) . . ?
N2 Yb1' N1 112.87(13) . . ?
N2 Yb1' C1 115.21(11) . . ?
N2 Yb1' C13 117.34(14) . . ?
N2 Yb1' C17 127.32(15) . . ?
N2 Yb1' C18 141.43(18) . . ?
N2 Yb1' C52 63.27(11) . . ?
C1 Yb1' Si1 91.25(7) . . ?
C13 Yb1' Si1 98.98(10) . . ?
C13 Yb1' Si2 124.57(12) . . ?
C13 Yb1' C1 49.33(9) . . ?
C13 Yb1' C17 51.01(11) . . ?
C13 Yb1' C52 138.11(16) . . ?
C17 Yb1' Si1 129.39(12) . . ?
C17 Yb1' Si2 105.80(10) . . ?
C17 Yb1' C1 93.06(11) . . ?
C17 Yb1' C52 93.35(13) . . ?
C18 Yb1' Si1 128.58(13) . . ?
C18 Yb1' Si2 130.90(13) . . ?
C18 Yb1' N1 81.88(12) . . ?
C18 Yb1' C1 65.06(11) . . ?
C18 Yb1' C13 30.82(11) . . ?
C18 Yb1' C17 28.16(10) . . ?
C18 Yb1' C52 121.05(15) . . ?
C52 Yb1' Si1 87.61(9) . . ?
C52 Yb1' Si2 35.49(8) . . ?
C52 Yb1' C1 172.55(16) . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19 C21' H21D 109.5 . . ?
C19 C21' H21E 109.5 . . ?
C19 C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C19 C22' H22D 109.5 . . ?
C19 C22' H22E 109.5 . . ?
C19 C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C23 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23 C25' H25D 109.5 . . ?
C23 C25' H25E 109.5 . . ?
C23 C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C23 C26' H26D 109.5 . . ?
C23 C26' H26E 109.5 . . ?
C23 C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
Si1 C49' H49D 109.5 . . ?
Si1 C49' H49E 109.5 . . ?
Si1 C49' H49F 109.5 . . ?
H49D C49' H49E 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
Si1 C50' H50D 109.5 . . ?
Si1 C50' H50E 109.5 . . ?
Si1 C50' H50F 109.5 . . ?
H50D C50' H50E 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
Si1 C51' H51D 109.5 . . ?
Si1 C51' H51E 109.5 . . ?
Si1 C51' H51F 109.5 . . ?
H51D C51' H51E 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 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
N1 C1 C2 C3 179.5(3) . . . . ?
N1 C1 C2 C13 -3.1(5) . . . . ?
N1 C1 C6 C5 179.9(3) . . . . ?
N1 C1 C6 C7 0.0(3) . . . . ?
N2 Si2 C52 Yb1 -7.19(17) . . . . ?
N2 Si2 C52 Yb1' -22.74(17) . . . . ?
C1 N1 C12 C7 0.6(3) . . . . ?
C1 N1 C12 C11 -179.9(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C13 C14 134.3(3) . . . . ?
C1 C2 C13 C18 -50.1(4) . . . . ?
C1 C2 C13 Yb1' 12.6(3) . . . . ?
C1 C6 C7 C8 -179.8(3) . . . . ?
C1 C6 C7 C12 0.3(3) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
C2 C1 C6 C7 178.8(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 C27 171.9(3) . . . . ?
C2 C13 C14 C15 175.0(3) . . . . ?
C2 C13 C18 C17 -173.0(3) . . . . ?
C2 C13 C18 Yb1 79.6(3) . . . . ?
C2 C13 C18 Yb1' 88.2(3) . . . . ?
C3 C2 C13 C14 -48.3(5) . . . . ?
C3 C2 C13 C18 127.3(3) . . . . ?
C3 C2 C13 Yb1' -170.0(2) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C27 C28 151.2(3) . . . . ?
C3 C4 C27 C29 -89.7(4) . . . . ?
C3 C4 C27 C30 29.9(4) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C4 C5 C6 C7 -179.5(3) . . . . ?
C5 C4 C27 C28 -36.3(4) . . . . ?
C5 C4 C27 C29 82.7(4) . . . . ?
C5 C4 C27 C30 -157.6(3) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C5 C6 C7 C12 -179.5(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C6 C1 C2 C13 178.4(3) . . . . ?
C6 C7 C8 C9 178.9(3) . . . . ?
C6 C7 C12 N1 -0.6(3) . . . . ?
C6 C7 C12 C11 179.9(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C7 C8 C9 C31 -178.5(3) . . . . ?
C8 C7 C12 N1 179.5(3) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C8 C9 C31 C32 -7.4(4) . . . . ?
C8 C9 C31 C33 112.8(3) . . . . ?
C8 C9 C31 C34 -127.7(3) . . . . ?
C9 C10 C11 C12 -1.9(5) . . . . ?
C9 C10 C11 C35 175.5(3) . . . . ?
C10 C9 C31 C32 173.2(3) . . . . ?
C10 C9 C31 C33 -66.6(4) . . . . ?
C10 C9 C31 C34 53.0(4) . . . . ?
C10 C11 C12 N1 -178.0(3) . . . . ?
C10 C11 C12 C7 1.5(4) . . . . ?
C10 C11 C35 C36 -105.9(4) . . . . ?
C10 C11 C35 C40 73.4(4) . . . . ?
C10 C11 C35 Yb1 168.7(2) . . . . ?
C11 C35 C36 C37 175.5(3) . . . . ?
C11 C35 C36 Yb1 -97.7(3) . . . . ?
C11 C35 C40 C39 -176.8(3) . . . . ?
C12 N1 C1 C2 -179.0(3) . . . . ?
C12 N1 C1 C6 -0.3(3) . . . . ?
C12 N1 C1 Yb1' -168.1(3) . . . . ?
C12 C7 C8 C9 -1.2(5) . . . . ?
C12 C11 C35 C36 71.4(4) . . . . ?
C12 C11 C35 C40 -109.3(4) . . . . ?
C12 C11 C35 Yb1 -13.9(3) . . . . ?
C13 C2 C3 C4 -177.3(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C14 C15 C19 -175.5(3) . . . . ?
C14 C13 C18 C17 2.8(5) . . . . ?
C14 C13 C18 Yb1 -104.6(3) . . . . ?
C14 C13 C18 Yb1' -96.1(3) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C14 C15 C19 C20 -46.0(6) . . . . ?
C14 C15 C19 C21 74.1(5) . . . . ?
C14 C15 C19 C22 -171.9(4) . . . . ?
C14 C15 C19 C20' -65.9(15) . . . . ?
C14 C15 C19 C21' 41(2) . . . . ?
C14 C15 C19 C22' -152.7(18) . . . . ?
C15 C16 C17 C18 2.5(5) . . . . ?
C15 C16 C17 C23 -170.2(3) . . . . ?
C15 C16 C17 Yb1' 59.8(4) . . . . ?
C16 C15 C19 C20 139.3(5) . . . . ?
C16 C15 C19 C21 -100.6(5) . . . . ?
C16 C15 C19 C22 13.3(6) . . . . ?
C16 C15 C19 C20' 119.3(15) . . . . ?
C16 C15 C19 C21' -133(2) . . . . ?
C16 C15 C19 C22' 32.6(18) . . . . ?
C16 C17 C18 C13 -3.7(5) . . . . ?
C16 C17 C18 Yb1 100.2(3) . . . . ?
C16 C17 C18 Yb1' 90.3(3) . . . . ?
C16 C17 C23 C24 113.5(5) . . . . ?
C16 C17 C23 C25 -20.6(7) . . . . ?
C16 C17 C23 C26 -138.7(5) . . . . ?
C16 C17 C23 C24' 61.4(6) . . . . ?
C16 C17 C23 C25' -45.5(7) . . . . ?
C16 C17 C23 C26' -166.7(6) . . . . ?
C18 C13 C14 C15 -0.6(5) . . . . ?
C18 C17 C23 C24 -59.0(6) . . . . ?
C18 C17 C23 C25 166.9(6) . . . . ?
C18 C17 C23 C26 48.8(6) . . . . ?
C18 C17 C23 C24' -111.1(5) . . . . ?
C18 C17 C23 C25' 142.0(6) . . . . ?
C18 C17 C23 C26' 20.8(8) . . . . ?
C19 C15 C16 C17 174.4(4) . . . . ?
C23 C17 C18 C13 169.0(3) . . . . ?
C23 C17 C18 Yb1 -87.1(3) . . . . ?
C23 C17 C18 Yb1' -97.0(3) . . . . ?
C27 C4 C5 C6 -172.3(3) . . . . ?
C31 C9 C10 C11 -179.9(3) . . . . ?
C35 C11 C12 N1 4.6(5) . . . . ?
C35 C11 C12 C7 -175.9(3) . . . . ?
C35 C36 C37 C38 3.2(5) . . . . ?
C35 C36 C37 C41 -170.4(3) . . . . ?
C36 C35 C40 C39 2.5(5) . . . . ?
C36 C37 C38 C39 -1.5(5) . . . . ?
C36 C37 C41 C42 -13.0(5) . . . . ?
C36 C37 C41 C43 -136.1(3) . . . . ?
C36 C37 C41 C44 104.1(4) . . . . ?
C37 C38 C39 C40 0.4(5) . . . . ?
C37 C38 C39 C45 -176.1(3) . . . . ?
C38 C37 C41 C42 173.5(3) . . . . ?
C38 C37 C41 C43 50.4(4) . . . . ?
C38 C37 C41 C44 -69.4(4) . . . . ?
C38 C39 C40 C35 -0.9(5) . . . . ?
C38 C39 C45 C46 -27.7(5) . . . . ?
C38 C39 C45 C47 93.6(4) . . . . ?
C38 C39 C45 C48 -146.6(4) . . . . ?
C40 C35 C36 C37 -3.8(5) . . . . ?
C40 C35 C36 Yb1 83.0(3) . . . . ?
C40 C39 C45 C46 155.9(4) . . . . ?
C40 C39 C45 C47 -82.8(4) . . . . ?
C40 C39 C45 C48 37.1(5) . . . . ?
C41 C37 C38 C39 172.4(3) . . . . ?
C45 C39 C40 C35 175.6(3) . . . . ?
C52 Si2 N2 Si1 -173.5(2) . . . . ?
C52 Si2 N2 Yb1 9.5(2) . . . . ?
C52 Si2 N2 Yb1' 31.4(2) . . . . ?
C53 Si2 N2 Si1 71.2(3) . . . . ?
C53 Si2 N2 Yb1 -105.8(2) . . . . ?
C53 Si2 N2 Yb1' -83.9(2) . . . . ?
C53 Si2 C52 Yb1 115.08(18) . . . . ?
C53 Si2 C52 Yb1' 99.53(18) . . . . ?
C54 Si2 N2 Si1 -53.9(3) . . . . ?
C54 Si2 N2 Yb1 129.09(18) . . . . ?
C54 Si2 N2 Yb1' 151.00(19) . . . . ?
C54 Si2 C52 Yb1 -132.69(17) . . . . ?
C54 Si2 C52 Yb1' -148.24(18) . . . . ?
Yb1 Si1 N2 Si2 -176.5(4) . . . . ?
Yb1 Si2 N2 Si1 177.0(3) . . . . ?
Yb1 N1 C1 C2 -14.0(5) . . . . ?
Yb1 N1 C1 C6 164.7(2) . . . . ?
Yb1 N1 C12 C7 -166.83(19) . . . . ?
Yb1 N1 C12 C11 12.7(4) . . . . ?
Yb1 C35 C36 C37 -86.8(3) . . . . ?
Yb1 C35 C40 C39 80.8(3) . . . . ?
Yb1 C36 C37 C38 -70.2(3) . . . . ?
Yb1 C36 C37 C41 116.1(3) . . . . ?
C49 Si1 N2 Si2 -143.9(3) . . . . ?
C49 Si1 N2 Yb1 32.6(3) . . . . ?
C50 Si1 N2 Si2 -23.5(4) . . . . ?
C50 Si1 N2 Yb1 153.0(3) . . . . ?
C51 Si1 N2 Si2 98.2(3) . . . . ?
C51 Si1 N2 Yb1 -85.3(3) . . . . ?
Yb1' Si1 N2 Si2 -151.3(4) . . . . ?
Yb1' Si2 N2 Si1 155.1(3) . . . . ?
Yb1' N1 C1 C2 -10.9(4) . . . . ?
Yb1' N1 C1 C6 167.8(2) . . . . ?
Yb1' N1 C12 C7 -162.0(2) . . . . ?
Yb1' N1 C12 C11 17.5(5) . . . . ?
Yb1' C1 C2 C3 172.1(3) . . . . ?
Yb1' C1 C2 C13 -10.5(3) . . . . ?
Yb1' C1 C6 C5 -160.7(4) . . . . ?
Yb1' C1 C6 C7 19.5(6) . . . . ?
Yb1' C13 C14 C15 -65.8(4) . . . . ?
Yb1' C13 C18 C17 98.8(3) . . . . ?
Yb1' C17 C18 C13 -93.9(3) . . . . ?
Yb1' C17 C23 C24' -171.5(4) . . . . ?
Yb1' C17 C23 C25' 81.7(6) . . . . ?
Yb1' C17 C23 C26' -39.6(7) . . . . ?
C49' Si1 N2 Si2 167.4(8) . . . . ?
C49' Si1 N2 Yb1' -41.3(8) . . . . ?
C50' Si1 N2 Si2 -71.0(10) . . . . ?
C50' Si1 N2 Yb1' 80.3(10) . . . . ?
C51' Si1 N2 Si2 47.3(10) . . . . ?
C51' Si1 N2 Yb1' -161.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10-12
_database_code_depnum_ccdc_archive 'CCDC 2338916'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_vrf_RINTA01_10-12               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The best available crystal was small, of low reflective power and
suffering from a severe disorder.
;
_vrf_PLAT020_10-12               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.210 Report
RESPONSE: The best available crystal was small, of low reflective power and
suffering from a severe disorder.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H72 N O Yb, C55 H72 N Yb'
_chemical_formula_sum            'C107 H144 N2 O Yb2'
_chemical_formula_weight         1820.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.287(4)
_cell_length_b                   15.583(4)
_cell_length_c                   24.302(6)
_cell_angle_alpha                87.079(5)
_cell_angle_beta                 85.262(5)
_cell_angle_gamma                65.519(5)
_cell_volume                     4906(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.7852.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2096
_diffrn_reflns_av_unetI/netI     0.1915
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            67789
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.651
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8345
_reflns_number_total             17261
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         17261
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7SA,H7SB,H7SC} of C7S', {H7SD,H7SE,H7SF} of C7S, All C(H,
  H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  {H24G,H24H,H24I} of C24", {H25G,H25H,H25I} of C25", {H25A,H25B,H25C} of C25,
   {H26A,H26B,H26C} of C26, {H26G,H26H,H26I} of C26", {H44J,H44K,H44L} of C44",
  {H42J,H42K,H42L} of C42", {H43J,H43K,H43L} of C43", {H24A,H24B,H24C} of C24,
  {H32A,H32B,H32C} of C32, {H33A,H33B,H33C} of C33, {H46A,H46B,H46C} of C46,
  {H47A,H47B,H47C} of C47, {H20A,H20B,H20C} of C20, {H34A,H34B,H34C} of C34,
  {H48A,H48B,H48C} of C48, {H21A,H21B,H21C} of C21, {H22A,H22B,H22C} of C22,
  {H28A,H28B,H28C} of C28, {H29A,H29B,H29C} of C29, {H20D,H20E,H20F} of C20',
  {H44A,H44B,H44C} of C44, {H22D,H22E,H22F} of C22', {H29D,H29E,H29F} of C29',
  {H30D,H30E,H30F} of C30', {H28D,H28E,H28F} of C28', {H30A,H30B,H30C} of C30,
  {H42D,H42E,H42F} of C42', {H43A,H43B,H43C} of C43, {H42A,H42B,H42C} of C42,
  {H21D,H21E,H21F} of C21', {H44D,H44E,H44F} of C44', {H43D,H43E,H43F} of C43',
  {H33D,H33E,H33F} of C33A, {H21G,H21H,H21I} of C21A, {H22G,H22H,H22I} of C22A,
  {H20G,H20H,H20I} of C20A, {H30G,H30H,H30I} of C30A, {H28G,H28H,H28I} of C28A,
  {H29G,H29H,H29I} of C29A, {H32D,H32E,H32F} of C32A, {H42G,H42H,H42I} of C42A,
  {H46D,H46E,H46F} of C46A, {H26D,H26E,H26F} of C26A, {H34D,H34E,H34F} of C34A,
  {H48D,H48E,H48F} of C48A, {H24D,H24E,H24F} of C24A, {H43G,H43H,H43I} of C43A,
  {H44G,H44H,H44I} of C44A, {H47D,H47E,H47F} of C47A, {H25D,H25E,H25F} of C25A
2. Restrained distances
 C43'-C44'
 2.5 with sigma of 0.02
 C26A-C23A \\sim C26"-C23"
 with sigma of 0.02
 C43A-C41A \\sim C43"-C41"
 with sigma of 0.02
 C42-C41 \\sim C43'-C41
 with sigma of 0.02
 C1S-C7S \\sim C7S'-C1S'
 with sigma of 0.02
 C42'-C41 \\sim C43-C41
 with sigma of 0.02
 C44-C41 \\sim C44'-C41
 with sigma of 0.02
 C30'-C27 \\sim C29-C27
 with sigma of 0.02
 C28-C27 \\sim C29'-C27
 with sigma of 0.02
 C28'-C27 \\sim C30-C27
 with sigma of 0.02
 C21'-C19 \\sim C21-C19
 with sigma of 0.02
 C20'-C19 \\sim C20-C19
 with sigma of 0.02
 C22'-C19 \\sim C22-C19
 with sigma of 0.02
 C25"-C23" \\sim C25A-C23A
 with sigma of 0.02
 C24A-C23A \\sim C24"-C23"
 with sigma of 0.02
 C23"-C17A \\sim C23A-C17A
 with sigma of 0.02
 C42A-C41A \\sim C42"-C41"
 with sigma of 0.02
 C41A-C44A \\sim C44"-C41"
 with sigma of 0.02
 C41A-C37A \\sim C41"-C37A
 with sigma of 0.02
 C9S'-C10S \\sim C9S-C10S
 with sigma of 0.02
 C9S'-C8S \\sim C9S-C8S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42A) \\sim Ueq, Uanis(C43") \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C43') \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C29') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1S') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5S) \\sim Ueq, Uanis(C4S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24") \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25") \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C48A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8S) \\sim Ueq, Uanis(C9S) \\sim Ueq, Uanis(C10S) \\sim Ueq, Uanis(C11S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43A) = Uanis(C43")
Uanis(Yb1') = Uanis(Yb1)
Uanis(C42) = Uanis(C43')
Uanis(C7S') = Uanis(C7S)
Uanis(C26A) = Uanis(C26")
Uanis(Yb2') = Uanis(Yb2)
Uanis(C44) = Uanis(C44')
Uanis(C43) = Uanis(C42')
Uanis(C30') = Uanis(C29)
Uanis(C29') = Uanis(C28)
Uanis(C28') = Uanis(C30)
Uanis(C20') = Uanis(C20)
Uanis(C22') = Uanis(C22)
Uanis(C21) = Uanis(C21')
Uanis(C1S') = Uanis(C1S)
Uanis(C6S') = Uanis(C6S)
Uanis(C4S) = Uanis(C4S')
Uanis(C2S') = Uanis(C3S)
Uanis(C5S') = Uanis(C5S)
Uanis(C2S) = Uanis(C2S')
Uanis(C3S') = Uanis(C3S)
Uanis(C23A) = Uanis(C23")
Uanis(C25") = Uanis(C25A)
Uanis(C24") = Uanis(C24A)
Uanis(C44A) = Uanis(C44")
Uanis(C42A) = Uanis(C42")
Uanis(C41") = Uanis(C41A)
Uanis(C9S) = Uanis(C9S')
4. Others
 Sof(Yb1')=1-FVAR(1)
 Sof(Yb1)=FVAR(1)
 Sof(Yb2')=1-FVAR(2)
 Sof(Yb2)=FVAR(2)
 Sof(C42')=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43')=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44')=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(3)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(3)
 Sof(C28')=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29')=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30')=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(4)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(4)
 Sof(C20')=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21')=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C22')=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(5)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(5)
 Sof(C3S)=Sof(H3S)=Sof(C2S)=Sof(H2S)=Sof(C1S)=Sof(C6S)=Sof(H6S)=Sof(C5S)=
 Sof(H5S)=Sof(C4S)=Sof(H4S)=Sof(C7S)=Sof(H7SD)=Sof(H7SE)=Sof(H7SF)=1-FVAR(6)
 Sof(C1S')=Sof(C2S')=Sof(H2S')=Sof(C3S')=Sof(H3S')=Sof(C4S')=Sof(H4S')=
 Sof(C5S')=Sof(H5S')=Sof(C6S')=Sof(H6S')=Sof(C7S')=Sof(H7SA)=Sof(H7SB)=
 Sof(H7SC)=FVAR(6)
 Sof(C23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(7)
 Sof(C23")=Sof(C24")=Sof(H24G)=Sof(H24H)=Sof(H24I)=Sof(C25")=Sof(H25G)=
 Sof(H25H)=Sof(H25I)=Sof(C26")=Sof(H26G)=Sof(H26H)=Sof(H26I)=FVAR(7)
 Sof(C41")=Sof(C42")=Sof(H42J)=Sof(H42K)=Sof(H42L)=Sof(C43")=Sof(H43J)=
 Sof(H43K)=Sof(H43L)=Sof(C44")=Sof(H44J)=Sof(H44K)=Sof(H44L)=1-FVAR(8)
 Sof(C41A)=Sof(C42A)=Sof(H42G)=Sof(H42H)=Sof(H42I)=Sof(C43A)=Sof(H43G)=
 Sof(H43H)=Sof(H43I)=Sof(C44A)=Sof(H44G)=Sof(H44H)=Sof(H44I)=FVAR(8)
 Sof(H8SC)=Sof(H8SD)=Sof(H10D)=Sof(H10E)=Sof(C9S')=Sof(H9SC)=Sof(H9SD)=1-FVAR(9)
 Sof(H8SA)=Sof(H8SB)=Sof(H10B)=Sof(H10C)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=FVAR(9)
5.a Secondary CH2 refined with riding coordinates:
 C8S(H8SA,H8SB), C8S(H8SC,H8SD), C10S(H10B,H10C), C10S(H10D,H10E), C11S(H11A,
 H11B), C9S(H9SA,H9SB), C9S'(H9SC,H9SD)
5.b Me refined with riding coordinates:
 C26"(H26G,H26H,H26I), C43"(H43J,H43K,H43L), C43'(H43D,H43E,H43F)
5.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C8A(H8A), C10A(H10A), C14A(H14A), C16A(H16A), C18A(H18A),
 C36A(H36A), C38A(H38A), C40A(H40A), C3(H3), C5(H5), C8(H8), C10(H10), C14(H14),
  C16(H16), C18(H18), C36(H36), C38(H38), C40(H40), C2S'(H2S'), C3S'(H3S'),
 C4S'(H4S'), C5S'(H5S'), C6S'(H6S'), C3S(H3S), C2S(H2S), C6S(H6S), C5S(H5S),
 C4S(H4S)
5.d Fitted hexagon refined as free rotating group:
 C1S'(C2S',C3S',C4S',C5S',C6S'), C3S(C2S,C1S,C6S,C5S,C4S)
5.e Idealised Me refined as rotating group:
 C20A(H20G,H20H,H20I), C21A(H21G,H21H,H21I), C22A(H22G,H22H,H22I), C28A(H28G,
 H28H,H28I), C29A(H29G,H29H,H29I), C30A(H30G,H30H,H30I), C32A(H32D,H32E,H32F),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C46A(H46D,H46E,H46F), C47A(H47D,
 H47E,H47F), C48A(H48D,H48E,H48F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C42A(H42G,H42H,H42I), C43A(H43G,H43H,H43I), C44A(H44G,
 H44H,H44I), C24"(H24G,H24H,H24I), C25"(H25G,H25H,H25I), C42"(H42J,H42K,H42L),
 C44"(H44J,H44K,H44L), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C7S'(H7SA,H7SB,H7SC),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C7S(H7SD,H7SE,H7SF), C20'(H20D,H20E,H20F),
 C21'(H21D,H21E,H21F), C22'(H22D,H22E,H22F), C28'(H28D,H28E,H28F), C29'(H29D,
 H29E,H29F), C30'(H30D,H30E,H30F), C42'(H42D,H42E,H42F), C44'(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1S O 0.0200(8) 0.4082(8) 0.8781(4) 0.086(3) Uani 1 1 d . . . . .
N1A N 0.2262(8) 0.2962(7) 1.0021(4) 0.049(3) Uani 1 1 d . . . . .
C1A C 0.2763(10) 0.3458(9) 1.0225(5) 0.054(3) Uani 1 1 d . . . . .
C2A C 0.3063(10) 0.4106(9) 0.9950(5) 0.052(3) Uani 1 1 d . . . . .
C3A C 0.3486(11) 0.4558(10) 1.0247(5) 0.062(4) Uani 1 1 d . . . . .
H3A H 0.3650 0.5033 1.0059 0.074 Uiso 1 1 calc R U . . .
C4A C 0.3704(10) 0.4385(9) 1.0808(5) 0.053(3) Uani 1 1 d . . . . .
C5A C 0.3413(12) 0.3682(10) 1.1076(5) 0.068(4) Uani 1 1 d . . . . .
H5A H 0.3550 0.3515 1.1451 0.081 Uiso 1 1 calc R U . . .
C6A C 0.2940(11) 0.3250(9) 1.0797(5) 0.056(3) Uani 1 1 d . . . . .
C7A C 0.2485(10) 0.2581(9) 1.0959(5) 0.052(3) Uani 1 1 d . . . . .
C8A C 0.2445(10) 0.2096(8) 1.1433(5) 0.051(3) Uani 1 1 d . . . . .
H8A H 0.2764 0.2165 1.1746 0.061 Uiso 1 1 calc R U . . .
C8S C 0.0514(18) 0.3574(16) 0.8304(10) 0.131(8) Uani 1 1 d D U . . .
H8SA H 0.0768 0.2891 0.8391 0.157 Uiso 0.27(4) 1 calc R U P A 1
H8SB H 0.1081 0.3693 0.8102 0.157 Uiso 0.27(4) 1 calc R U P A 1
H8SC H 0.0301 0.3044 0.8327 0.157 Uiso 0.73(4) 1 calc R U P A 2
H8SD H 0.1274 0.3317 0.8239 0.157 Uiso 0.73(4) 1 calc R U P A 2
C9A C 0.1934(10) 0.1492(8) 1.1465(5) 0.049(3) Uani 1 1 d . . . . .
C10A C 0.1547(10) 0.1367(8) 1.0983(5) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.1212 0.0951 1.0998 0.060 Uiso 1 1 calc R U . . .
C10S C -0.1012(14) 0.4863(13) 0.8086(7) 0.095(5) Uani 1 1 d D U . . .
H10B H -0.1736 0.5091 0.7988 0.113 Uiso 0.27(4) 1 calc R U P A 1
H10C H -0.0699 0.5284 0.7919 0.113 Uiso 0.27(4) 1 calc R U P A 1
H10D H -0.1547 0.4672 0.7972 0.113 Uiso 0.73(4) 1 calc R U P A 2
H10E H -0.1197 0.5531 0.7976 0.113 Uiso 0.73(4) 1 calc R U P A 2
C11A C 0.1620(9) 0.1812(9) 1.0482(5) 0.046(3) Uani 1 1 d . . . . .
C11S C -0.0901(13) 0.4719(13) 0.8715(7) 0.097(5) Uani 1 1 d . U . . .
H11A H -0.1083 0.5330 0.8893 0.117 Uiso 1 1 calc R U . . .
H11B H -0.1358 0.4429 0.8883 0.117 Uiso 1 1 calc R U . . .
C12A C 0.2115(9) 0.2429(8) 1.0459(5) 0.042(3) Uani 1 1 d . . . . .
C13A C 0.2962(9) 0.4268(8) 0.9329(5) 0.040(3) Uani 1 1 d . . . . .
C14A C 0.2366(10) 0.5155(9) 0.9106(5) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.1992 0.5667 0.9345 0.061 Uiso 1 1 calc R U . B 1
C15A C 0.2316(9) 0.5295(9) 0.8541(5) 0.045(3) Uani 1 1 d . . . . .
C16A C 0.2860(10) 0.4535(9) 0.8196(5) 0.053(3) Uani 1 1 d . . . . .
H16A H 0.2830 0.4633 0.7807 0.063 Uiso 1 1 calc R U . . .
C17A C 0.3451(10) 0.3628(10) 0.8405(6) 0.058(4) Uani 1 1 d D . . . .
C18A C 0.3458(9) 0.3506(10) 0.8978(6) 0.057(4) Uani 1 1 d . . . . .
H18A H 0.3807 0.2892 0.9132 0.068 Uiso 1 1 calc R U . . .
C19A C 0.1587(11) 0.6273(10) 0.8305(5) 0.059(4) Uani 1 1 d . . . . .
C20A C 0.0487(14) 0.6423(14) 0.8513(11) 0.138(9) Uani 1 1 d . . . . .
H20G H 0.0205 0.6146 0.8253 0.206 Uiso 1 1 calc R U . . .
H20H H 0.0054 0.7100 0.8542 0.206 Uiso 1 1 calc R U . . .
H20I H 0.0501 0.6118 0.8877 0.206 Uiso 1 1 calc R U . . .
C21A C 0.1770(13) 0.7058(9) 0.8553(7) 0.090(6) Uani 1 1 d . . . . .
H21G H 0.1710 0.7007 0.8957 0.136 Uiso 1 1 calc R U . . .
H21H H 0.1256 0.7670 0.8432 0.136 Uiso 1 1 calc R U . . .
H21I H 0.2462 0.7006 0.8431 0.136 Uiso 1 1 calc R U . . .
C22A C 0.1650(17) 0.6343(13) 0.7681(7) 0.126(8) Uani 1 1 d . . . . .
H22G H 0.2366 0.6183 0.7544 0.190 Uiso 1 1 calc R U . . .
H22H H 0.1215 0.6988 0.7563 0.190 Uiso 1 1 calc R U . . .
H22I H 0.1409 0.5904 0.7532 0.190 Uiso 1 1 calc R U . . .
C27A C 0.4289(11) 0.4813(11) 1.1106(6) 0.066(4) Uani 1 1 d . . . . .
C28A C 0.3831(13) 0.5097(12) 1.1680(6) 0.085(5) Uani 1 1 d . . . . .
H28G H 0.3173 0.5651 1.1663 0.127 Uiso 1 1 calc R U . . .
H28H H 0.4304 0.5250 1.1883 0.127 Uiso 1 1 calc R U . . .
H28I H 0.3714 0.4575 1.1869 0.127 Uiso 1 1 calc R U . . .
C29A C 0.5391(11) 0.4060(11) 1.1122(7) 0.082(5) Uani 1 1 d . . . . .
H29G H 0.5844 0.4349 1.1222 0.123 Uiso 1 1 calc R U . . .
H29H H 0.5626 0.3776 1.0758 0.123 Uiso 1 1 calc R U . . .
H29I H 0.5410 0.3572 1.1397 0.123 Uiso 1 1 calc R U . . .
C30A C 0.4288(13) 0.5710(11) 1.0801(6) 0.086(5) Uani 1 1 d . . . . .
H30G H 0.4696 0.5535 1.0448 0.129 Uiso 1 1 calc R U . . .
H30H H 0.4589 0.6019 1.1029 0.129 Uiso 1 1 calc R U . . .
H30I H 0.3578 0.6144 1.0734 0.129 Uiso 1 1 calc R U . . .
C31A C 0.1884(10) 0.0909(8) 1.2009(5) 0.049(3) Uani 1 1 d . . . . .
C32A C 0.1650(10) 0.1532(9) 1.2505(5) 0.059(4) Uani 1 1 d . . . . .
H32D H 0.2261 0.1636 1.2573 0.088 Uiso 1 1 calc R U . . .
H32E H 0.1461 0.1224 1.2830 0.088 Uiso 1 1 calc R U . . .
H32F H 0.1077 0.2139 1.2433 0.088 Uiso 1 1 calc R U . . .
C33A C 0.1039(13) 0.0568(11) 1.1996(5) 0.076(5) Uani 1 1 d . . . . .
H33D H 0.0377 0.1110 1.1960 0.114 Uiso 1 1 calc R U . . .
H33E H 0.1008 0.0219 1.2339 0.114 Uiso 1 1 calc R U . . .
H33F H 0.1184 0.0153 1.1681 0.114 Uiso 1 1 calc R U . . .
C34A C 0.2919(13) 0.0107(10) 1.2056(6) 0.093(6) Uani 1 1 d . . . . .
H34D H 0.3044 -0.0341 1.1761 0.139 Uiso 1 1 calc R U . . .
H34E H 0.2936 -0.0213 1.2415 0.139 Uiso 1 1 calc R U . . .
H34F H 0.3454 0.0350 1.2023 0.139 Uiso 1 1 calc R U . . .
C35A C 0.1202(11) 0.1604(8) 0.9986(5) 0.053(4) Uani 1 1 d . . . . .
C36A C 0.1853(11) 0.1167(9) 0.9531(5) 0.054(3) Uani 1 1 d . . . . .
H36A H 0.2556 0.1070 0.9518 0.065 Uiso 1 1 calc R U . . .
C37A C 0.1492(14) 0.0865(10) 0.9090(5) 0.071(4) Uani 1 1 d D . . . .
C38A C 0.0441(13) 0.1094(10) 0.9097(6) 0.065(4) Uani 1 1 d . . . . .
H38A H 0.0182 0.0923 0.8793 0.078 Uiso 1 1 calc R U . . .
C39A C -0.0246(11) 0.1565(9) 0.9532(6) 0.060(4) Uani 1 1 d . . . . .
C40A C 0.0157(10) 0.1795(9) 0.9979(5) 0.052(3) Uani 1 1 d . . . . .
H40A H -0.0295 0.2091 1.0288 0.062 Uiso 1 1 calc R U . C 2
C45A C -0.1344(12) 0.1693(10) 0.9532(6) 0.068(4) Uani 1 1 d . . . . .
C46A C -0.1418(15) 0.0769(14) 0.9613(9) 0.125(7) Uani 1 1 d . U . . .
H46D H -0.0966 0.0330 0.9332 0.187 Uiso 1 1 calc R U . . .
H46E H -0.2131 0.0858 0.9579 0.187 Uiso 1 1 calc R U . . .
H46F H -0.1205 0.0511 0.9981 0.187 Uiso 1 1 calc R U . . .
C47A C -0.1766(13) 0.2031(13) 0.8990(7) 0.102(6) Uani 1 1 d . U . . .
H47D H -0.1763 0.2652 0.8904 0.154 Uiso 1 1 calc R U . . .
H47E H -0.2474 0.2082 0.9001 0.154 Uiso 1 1 calc R U . . .
H47F H -0.1341 0.1585 0.8705 0.154 Uiso 1 1 calc R U . . .
C48A C -0.2031(13) 0.2474(14) 0.9937(8) 0.116(7) Uani 1 1 d . U . . .
H48D H -0.1927 0.2230 1.0317 0.174 Uiso 1 1 calc R U . . .
H48E H -0.2756 0.2675 0.9863 0.174 Uiso 1 1 calc R U . . .
H48F H -0.1846 0.3014 0.9888 0.174 Uiso 1 1 calc R U . . .
Yb2 Yb 0.09664(5) 0.41975(5) 0.95707(3) 0.0642(3) Uani 0.9360(13) 1 d . . P D 1
C9S C -0.041(5) 0.389(3) 0.795(4) 0.121(11) Uani 0.27(4) 1 d D U P A 1
H9SA H -0.0186 0.3822 0.7553 0.145 Uiso 0.27(4) 1 calc R U P A 1
H9SB H -0.0815 0.3508 0.8044 0.145 Uiso 0.27(4) 1 calc R U P A 1
C23A C 0.416(2) 0.2950(18) 0.7960(11) 0.074(7) Uani 0.547(18) 1 d D U P E 1
C24A C 0.487(2) 0.324(2) 0.7633(15) 0.085(8) Uani 0.547(18) 1 d D . P E 1
H24D H 0.4538 0.3911 0.7543 0.127 Uiso 0.547(18) 1 calc R U P E 1
H24E H 0.5097 0.2877 0.7291 0.127 Uiso 0.547(18) 1 calc R U P E 1
H24F H 0.5475 0.3113 0.7843 0.127 Uiso 0.547(18) 1 calc R U P E 1
C25A C 0.489(3) 0.203(2) 0.8241(14) 0.098(9) Uani 0.547(18) 1 d D . P E 1
H25D H 0.5336 0.2176 0.8474 0.146 Uiso 0.547(18) 1 calc R U P E 1
H25E H 0.5323 0.1585 0.7957 0.146 Uiso 0.547(18) 1 calc R U P E 1
H25F H 0.4491 0.1751 0.8469 0.146 Uiso 0.547(18) 1 calc R U P E 1
C26A C 0.341(6) 0.281(8) 0.760(3) 0.074(9) Uani 0.547(18) 1 d D U P E 1
H26D H 0.3023 0.2508 0.7817 0.112 Uiso 0.547(18) 1 calc R U P E 1
H26E H 0.3804 0.2410 0.7288 0.112 Uiso 0.547(18) 1 calc R U P E 1
H26F H 0.2938 0.3424 0.7458 0.112 Uiso 0.547(18) 1 calc R U P E 1
C41A C 0.2259(19) 0.0240(18) 0.8604(9) 0.091(6) Uani 0.670(14) 1 d D U P F 1
C42A C 0.335(2) -0.015(2) 0.8733(13) 0.113(9) Uani 0.670(14) 1 d D U P F 1
H42G H 0.3771 -0.0618 0.8457 0.170 Uiso 0.670(14) 1 calc R U P F 1
H42H H 0.3426 -0.0453 0.9100 0.170 Uiso 0.670(14) 1 calc R U P F 1
H42I H 0.3585 0.0359 0.8728 0.170 Uiso 0.670(14) 1 calc R U P F 1
C43A C 0.205(2) -0.069(2) 0.8568(13) 0.107(9) Uani 0.670(14) 1 d D . P F 1
H43G H 0.1312 -0.0526 0.8615 0.160 Uiso 0.670(14) 1 calc R U P F 1
H43H H 0.2402 -0.1142 0.8861 0.160 Uiso 0.670(14) 1 calc R U P F 1
H43I H 0.2325 -0.0982 0.8208 0.160 Uiso 0.670(14) 1 calc R U P F 1
C44A C 0.1964(19) 0.0818(17) 0.8053(9) 0.082(6) Uani 0.670(14) 1 d D U P F 1
H44G H 0.1281 0.0883 0.7964 0.124 Uiso 0.670(14) 1 calc R U P F 1
H44H H 0.2474 0.0490 0.7755 0.124 Uiso 0.670(14) 1 calc R U P F 1
H44I H 0.1952 0.1445 0.8096 0.124 Uiso 0.670(14) 1 calc R U P F 1
Yb2' Yb 0.0692(7) 0.3524(8) 0.9654(4) 0.0642(3) Uani 0.0640(13) 1 d . . P D 2
C9S' C 0.000(2) 0.426(2) 0.7840(11) 0.121(11) Uani 0.73(4) 1 d D . P A 2
H9SC H 0.0392 0.4635 0.7714 0.145 Uiso 0.73(4) 1 calc R U P A 2
H9SD H -0.0067 0.3921 0.7522 0.145 Uiso 0.73(4) 1 calc R U P A 2
C23" C 0.400(3) 0.2741(18) 0.8055(14) 0.074(7) Uani 0.453(18) 1 d D . P E 2
C24" C 0.504(3) 0.268(3) 0.7932(18) 0.085(8) Uani 0.453(18) 1 d D U P E 2
H24G H 0.5010 0.3230 0.7708 0.127 Uiso 0.453(18) 1 calc R U P E 2
H24H H 0.5451 0.2103 0.7728 0.127 Uiso 0.453(18) 1 calc R U P E 2
H24I H 0.5352 0.2666 0.8278 0.127 Uiso 0.453(18) 1 calc R U P E 2
C25" C 0.422(4) 0.178(3) 0.8357(17) 0.098(9) Uani 0.453(18) 1 d D U P E 2
H25G H 0.4650 0.1713 0.8665 0.146 Uiso 0.453(18) 1 calc R U P E 2
H25H H 0.4585 0.1268 0.8098 0.146 Uiso 0.453(18) 1 calc R U P E 2
H25I H 0.3569 0.1761 0.8498 0.146 Uiso 0.453(18) 1 calc R U P E 2
C26" C 0.351(8) 0.269(9) 0.754(4) 0.074(9) Uani 0.453(18) 1 d D . P E 2
H26G H 0.2812 0.2733 0.7633 0.112 Uiso 0.453(18) 1 calc R U P E 2
H26H H 0.3474 0.3214 0.7285 0.112 Uiso 0.453(18) 1 calc R U P E 2
H26I H 0.3924 0.2091 0.7354 0.112 Uiso 0.453(18) 1 calc R U P E 2
C41" C 0.226(3) 0.039(4) 0.8559(15) 0.091(6) Uani 0.330(14) 1 d D . P F 2
C42" C 0.318(4) 0.062(4) 0.848(3) 0.113(9) Uani 0.330(14) 1 d D . P F 2
H42J H 0.3254 0.0805 0.8092 0.170 Uiso 0.330(14) 1 calc R U P F 2
H42K H 0.3794 0.0057 0.8569 0.170 Uiso 0.330(14) 1 calc R U P F 2
H42L H 0.3087 0.1133 0.8719 0.170 Uiso 0.330(14) 1 calc R U P F 2
C43" C 0.282(5) -0.072(4) 0.872(3) 0.107(9) Uani 0.330(14) 1 d D U P F 2
H43J H 0.2300 -0.0974 0.8787 0.160 Uiso 0.330(14) 1 calc R U P F 2
H43K H 0.3306 -0.1050 0.8414 0.160 Uiso 0.330(14) 1 calc R U P F 2
H43L H 0.3189 -0.0794 0.9052 0.160 Uiso 0.330(14) 1 calc R U P F 2
C44" C 0.162(4) 0.005(4) 0.8198(19) 0.082(6) Uani 0.330(14) 1 d D . P F 2
H44J H 0.2087 -0.0500 0.7987 0.124 Uiso 0.330(14) 1 calc R U P F 2
H44K H 0.1234 0.0560 0.7942 0.124 Uiso 0.330(14) 1 calc R U P F 2
H44L H 0.1133 -0.0119 0.8438 0.124 Uiso 0.330(14) 1 calc R U P F 2
N1 N 0.2872(5) 0.4657(5) 0.4616(3) 0.0184(17) Uani 1 1 d . . . . .
C1 C 0.2443(7) 0.5484(7) 0.4277(4) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.1852(7) 0.6415(6) 0.4447(4) 0.022(2) Uani 1 1 d . . . . .
C3 C 0.1595(7) 0.7104(7) 0.4030(4) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.1197 0.7741 0.4131 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1892(7) 0.6912(7) 0.3460(4) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.2434(7) 0.6014(7) 0.3309(4) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.2624 0.5872 0.2930 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2724(7) 0.5279(6) 0.3710(4) 0.022(2) Uani 1 1 d . . . . .
C7 C 0.3348(8) 0.4280(7) 0.3684(4) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.3909(7) 0.3669(7) 0.3249(4) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.3867 0.3910 0.2881 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4525(7) 0.2720(7) 0.3351(4) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.4544(7) 0.2424(7) 0.3910(4) 0.030(2) Uani 1 1 d . . . . .
H10 H 0.4971 0.1783 0.3990 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4003(7) 0.2975(7) 0.4350(4) 0.029(2) Uani 1 1 d . . . . .
C12 C 0.3425(7) 0.3939(6) 0.4242(4) 0.023(2) Uani 1 1 d . . . . .
C13 C 0.1403(6) 0.6690(6) 0.5019(4) 0.020(2) Uani 1 1 d . . . . .
C14 C 0.1521(7) 0.7426(7) 0.5267(4) 0.026(2) Uani 1 1 d . . . . .
H14 H 0.1959 0.7687 0.5085 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1020(7) 0.7786(7) 0.5771(4) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.0390(7) 0.7378(7) 0.6020(4) 0.027(2) Uani 1 1 d . . . . .
H16 H 0.0024 0.7626 0.6361 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0261(7) 0.6631(6) 0.5803(4) 0.019(2) Uani 1 1 d . . . . .
C18 C 0.0797(6) 0.6281(6) 0.5294(4) 0.017(2) Uani 1 1 d . . . . .
H18 H 0.0742 0.5759 0.5136 0.021 Uiso 1 1 calc R U . . .
C19 C 0.1111(9) 0.8626(7) 0.6021(4) 0.040(3) Uani 1 1 d D . . . .
C23 C -0.0505(7) 0.6270(7) 0.6091(4) 0.026(2) Uani 1 1 d . . . . .
C24 C -0.1601(8) 0.7110(7) 0.6150(5) 0.039(3) Uani 1 1 d . . . . .
H24A H -0.1590 0.7573 0.6405 0.058 Uiso 1 1 calc R U . . .
H24B H -0.2109 0.6870 0.6295 0.058 Uiso 1 1 calc R U . . .
H24C H -0.1789 0.7412 0.5788 0.058 Uiso 1 1 calc R U . . .
C25 C -0.0161(9) 0.5862(8) 0.6658(4) 0.043(3) Uani 1 1 d . U . . .
H25A H 0.0500 0.5311 0.6617 0.065 Uiso 1 1 calc R U . . .
H25B H -0.0679 0.5673 0.6848 0.065 Uiso 1 1 calc R U . . .
H25C H -0.0082 0.6340 0.6874 0.065 Uiso 1 1 calc R U . . .
C26 C -0.0613(7) 0.5501(7) 0.5761(4) 0.030(2) Uani 1 1 d . . . . .
H26A H -0.0881 0.5764 0.5402 0.045 Uiso 1 1 calc R U . . .
H26B H -0.1090 0.5277 0.5967 0.045 Uiso 1 1 calc R U . . .
H26C H 0.0062 0.4973 0.5702 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1570(8) 0.7751(8) 0.3027(4) 0.040(3) Uani 1 1 d D . . . .
C31 C 0.5109(9) 0.2053(8) 0.2879(4) 0.043(3) Uani 1 1 d . . . . .
C32 C 0.4362(12) 0.2079(12) 0.2466(7) 0.103(7) Uani 1 1 d . . . . .
H32A H 0.4741 0.1838 0.2112 0.154 Uiso 1 1 calc R U . . .
H32B H 0.3858 0.2730 0.2415 0.154 Uiso 1 1 calc R U . . .
H32C H 0.4004 0.1685 0.2603 0.154 Uiso 1 1 calc R U . . .
C33 C 0.5867(12) 0.2443(10) 0.2556(6) 0.081(5) Uani 1 1 d . . . . .
H33A H 0.6369 0.2449 0.2806 0.122 Uiso 1 1 calc R U . . .
H33B H 0.5471 0.3085 0.2420 0.122 Uiso 1 1 calc R U . . .
H33C H 0.6231 0.2036 0.2244 0.122 Uiso 1 1 calc R U . . .
C34 C 0.5780(12) 0.1096(9) 0.3065(6) 0.081(5) Uani 1 1 d . . . . .
H34A H 0.5355 0.0768 0.3211 0.122 Uiso 1 1 calc R U . . .
H34B H 0.6197 0.1136 0.3354 0.122 Uiso 1 1 calc R U . . .
H34C H 0.6234 0.0748 0.2752 0.122 Uiso 1 1 calc R U . . .
C35 C 0.4028(8) 0.2517(6) 0.4898(4) 0.026(2) Uani 1 1 d . . . . .
C36 C 0.3143(7) 0.2607(7) 0.5211(4) 0.027(2) Uani 1 1 d . . . . .
H36 H 0.2503 0.3068 0.5099 0.033 Uiso 1 1 calc R U . . .
C37 C 0.3133(8) 0.2065(7) 0.5681(4) 0.033(3) Uani 1 1 d . . . . .
C38 C 0.4085(8) 0.1411(7) 0.5856(4) 0.034(3) Uani 1 1 d . . . . .
H38 H 0.4099 0.1020 0.6171 0.040 Uiso 1 1 calc R U . . .
C39 C 0.5022(8) 0.1323(7) 0.5572(4) 0.034(3) Uani 1 1 d . . . . .
C40 C 0.4975(8) 0.1883(7) 0.5093(4) 0.031(2) Uani 1 1 d . . . . .
H40 H 0.5599 0.1832 0.4897 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2115(9) 0.2115(8) 0.5983(5) 0.046(3) Uani 1 1 d D . . . .
C45 C 0.6053(9) 0.0577(8) 0.5762(5) 0.043(3) Uani 1 1 d . . . . .
C46 C 0.6092(9) 0.0581(10) 0.6386(6) 0.068(4) Uani 1 1 d . . . . .
H46A H 0.5869 0.1231 0.6507 0.102 Uiso 1 1 calc R U . . .
H46B H 0.6799 0.0205 0.6487 0.102 Uiso 1 1 calc R U . . .
H46C H 0.5633 0.0310 0.6565 0.102 Uiso 1 1 calc R U . . .
C47 C 0.6944(10) 0.0693(10) 0.5485(6) 0.071(4) Uani 1 1 d . . . . .
H47A H 0.6922 0.0669 0.5084 0.106 Uiso 1 1 calc R U . . .
H47B H 0.7580 0.0185 0.5605 0.106 Uiso 1 1 calc R U . . .
H47C H 0.6926 0.1304 0.5581 0.106 Uiso 1 1 calc R U . . .
C48 C 0.6076(12) -0.0398(9) 0.5616(6) 0.085(5) Uani 1 1 d . . . . .
H48A H 0.5463 -0.0460 0.5791 0.128 Uiso 1 1 calc R U . . .
H48B H 0.6696 -0.0907 0.5751 0.128 Uiso 1 1 calc R U . . .
H48C H 0.6083 -0.0440 0.5214 0.128 Uiso 1 1 calc R U . . .
Yb1 Yb 0.35772(6) 0.53287(6) 0.52478(3) 0.0254(2) Uani 0.5129(7) 1 d . . P G 1
C1S' C 0.389(2) 0.5450(13) 0.6208(10) 0.048(5) Uani 0.404(11) 1 d DG U P G 1
C2S' C 0.3015(15) 0.5275(13) 0.6183(9) 0.043(3) Uani 0.404(11) 1 d G . P G 1
H2S' H 0.2362 0.5784 0.6142 0.052 Uiso 0.404(11) 1 calc R U P G 1
C3S' C 0.3095(14) 0.4354(15) 0.6217(9) 0.043(3) Uani 0.404(11) 1 d G . P G 1
H3S' H 0.2498 0.4234 0.6200 0.052 Uiso 0.404(11) 1 calc R U P G 1
C4S' C 0.4050(16) 0.3608(12) 0.6276(9) 0.055(5) Uani 0.404(11) 1 d G . P G 1
H4S' H 0.4105 0.2979 0.6300 0.066 Uiso 0.404(11) 1 calc R U P G 1
C5S' C 0.4923(13) 0.3783(15) 0.6301(10) 0.045(4) Uani 0.404(11) 1 d G . P G 1
H5S' H 0.5575 0.3274 0.6342 0.054 Uiso 0.404(11) 1 calc R U P G 1
C6S' C 0.4842(16) 0.4704(17) 0.6267(11) 0.054(4) Uani 0.404(11) 1 d G . P G 1
H6S' H 0.5439 0.4824 0.6284 0.065 Uiso 0.404(11) 1 calc R U P G 1
C7S' C 0.371(3) 0.6484(17) 0.6079(15) 0.065(5) Uani 0.404(11) 1 d D . P G 1
H7SA H 0.3724 0.6591 0.5678 0.078 Uiso 0.404(11) 1 calc R U P G 1
H7SB H 0.4250 0.6613 0.6230 0.078 Uiso 0.404(11) 1 calc R U P G 1
H7SC H 0.3034 0.6905 0.6246 0.078 Uiso 0.404(11) 1 calc R U P G 1
C20 C 0.2280(13) 0.8425(13) 0.6010(8) 0.049(4) Uani 0.653(12) 1 d D . P H 1
H20A H 0.2609 0.7952 0.6296 0.073 Uiso 0.653(12) 1 calc R U P H 1
H20B H 0.2348 0.9009 0.6081 0.073 Uiso 0.653(12) 1 calc R U P H 1
H20C H 0.2614 0.8188 0.5647 0.073 Uiso 0.653(12) 1 calc R U P H 1
C21 C 0.0681(15) 0.9459(10) 0.5608(6) 0.040(4) Uani 0.653(12) 1 d D . P H 1
H21A H 0.1069 0.9285 0.5249 0.061 Uiso 0.653(12) 1 calc R U P H 1
H21B H 0.0748 1.0009 0.5746 0.061 Uiso 0.653(12) 1 calc R U P H 1
H21C H -0.0047 0.9612 0.5566 0.061 Uiso 0.653(12) 1 calc R U P H 1
C22 C 0.0717(17) 0.8823(18) 0.6599(7) 0.051(6) Uani 0.653(12) 1 d D U P H 1
H22A H -0.0036 0.9055 0.6623 0.076 Uiso 0.653(12) 1 calc R U P H 1
H22B H 0.0912 0.9302 0.6736 0.076 Uiso 0.653(12) 1 calc R U P H 1
H22C H 0.1012 0.8243 0.6822 0.076 Uiso 0.653(12) 1 calc R U P H 1
C28 C 0.2029(17) 0.7474(14) 0.2455(7) 0.059(5) Uani 0.654(10) 1 d D . P I 1
H28A H 0.2780 0.7140 0.2461 0.088 Uiso 0.654(10) 1 calc R U P I 1
H28B H 0.1857 0.8040 0.2218 0.088 Uiso 0.654(10) 1 calc R U P I 1
H28C H 0.1751 0.7059 0.2309 0.088 Uiso 0.654(10) 1 calc R U P I 1
C29 C 0.0434(11) 0.8320(11) 0.3054(6) 0.034(4) Uani 0.654(10) 1 d D . P I 1
H29A H 0.0093 0.7934 0.2940 0.051 Uiso 0.654(10) 1 calc R U P I 1
H29B H 0.0274 0.8872 0.2807 0.051 Uiso 0.654(10) 1 calc R U P I 1
H29C H 0.0189 0.8527 0.3434 0.051 Uiso 0.654(10) 1 calc R U P I 1
C30 C 0.2017(14) 0.8467(12) 0.3215(7) 0.045(4) Uani 0.654(10) 1 d D . P I 1
H30A H 0.1814 0.8612 0.3606 0.068 Uiso 0.654(10) 1 calc R U P I 1
H30B H 0.1742 0.9050 0.2993 0.068 Uiso 0.654(10) 1 calc R U P I 1
H30C H 0.2771 0.8178 0.3161 0.068 Uiso 0.654(10) 1 calc R U P I 1
C42 C 0.1533(15) 0.3111(12) 0.6233(8) 0.084(6) Uani 0.801(13) 1 d D U P J 1
H42A H 0.1810 0.3128 0.6586 0.125 Uiso 0.801(13) 1 calc R U P J 1
H42B H 0.0797 0.3252 0.6293 0.125 Uiso 0.801(13) 1 calc R U P J 1
H42C H 0.1624 0.3582 0.5978 0.125 Uiso 0.801(13) 1 calc R U P J 1
C43 C 0.1475(12) 0.1951(13) 0.5558(7) 0.065(5) Uani 0.801(13) 1 d D U P J 1
H43A H 0.1221 0.2498 0.5307 0.098 Uiso 0.801(13) 1 calc R U P J 1
H43B H 0.0889 0.1862 0.5750 0.098 Uiso 0.801(13) 1 calc R U P J 1
H43C H 0.1905 0.1387 0.5347 0.098 Uiso 0.801(13) 1 calc R U P J 1
C44 C 0.2265(14) 0.1379(13) 0.6452(8) 0.076(6) Uani 0.801(13) 1 d D . P J 1
H44A H 0.2494 0.0752 0.6294 0.114 Uiso 0.801(13) 1 calc R U P J 1
H44B H 0.1610 0.1533 0.6671 0.114 Uiso 0.801(13) 1 calc R U P J 1
H44C H 0.2785 0.1383 0.6689 0.114 Uiso 0.801(13) 1 calc R U P J 1
Yb1' Yb 0.42619(7) 0.42242(6) 0.51843(4) 0.0254(2) Uani 0.4871(7) 1 d . . P G 2
C3S C 0.2819(8) 0.4811(10) 0.6257(6) 0.043(3) Uani 0.596(11) 1 d G U P G 2
H3S H 0.2175 0.4767 0.6254 0.052 Uiso 0.596(11) 1 calc R U P G 2
C2S C 0.3731(10) 0.4024(9) 0.6139(6) 0.043(3) Uani 0.596(11) 1 d G . P G 2
H2S H 0.3711 0.3443 0.6056 0.052 Uiso 0.596(11) 1 calc R U P G 2
C1S C 0.4672(9) 0.4088(9) 0.6143(7) 0.048(5) Uani 0.596(11) 1 d DG . P G 2
C6S C 0.4701(9) 0.4939(11) 0.6265(7) 0.054(4) Uani 0.596(11) 1 d G . P G 2
H6S H 0.5345 0.4982 0.6267 0.065 Uiso 0.596(11) 1 calc R U P G 2
C5S C 0.3789(11) 0.5725(9) 0.6383(7) 0.045(4) Uani 0.596(11) 1 d G U P G 2
H5S H 0.3809 0.6306 0.6466 0.054 Uiso 0.596(11) 1 calc R U P G 2
C4S C 0.2848(9) 0.5661(8) 0.6379(6) 0.055(5) Uani 0.596(11) 1 d G U P G 2
H4S H 0.2225 0.6198 0.6459 0.066 Uiso 0.596(11) 1 calc R U P G 2
C7S C 0.5684(16) 0.3229(14) 0.5990(10) 0.065(5) Uani 0.596(11) 1 d D U P G 2
H7SD H 0.5921 0.3300 0.5608 0.078 Uiso 0.596(11) 1 calc R U P G 2
H7SE H 0.5564 0.2653 0.6029 0.078 Uiso 0.596(11) 1 calc R U P G 2
H7SF H 0.6211 0.3187 0.6237 0.078 Uiso 0.596(11) 1 calc R U P G 2
C20' C 0.178(3) 0.907(2) 0.5726(14) 0.049(4) Uani 0.347(12) 1 d D . P H 2
H20D H 0.2490 0.8588 0.5673 0.073 Uiso 0.347(12) 1 calc R U P H 2
H20E H 0.1771 0.9579 0.5947 0.073 Uiso 0.347(12) 1 calc R U P H 2
H20F H 0.1518 0.9318 0.5365 0.073 Uiso 0.347(12) 1 calc R U P H 2
C21' C -0.0007(18) 0.9448(17) 0.5975(13) 0.040(4) Uani 0.347(12) 1 d D . P H 2
H21D H -0.0292 0.9379 0.5635 0.061 Uiso 0.347(12) 1 calc R U P H 2
H21E H 0.0039 1.0059 0.5967 0.061 Uiso 0.347(12) 1 calc R U P H 2
H21F H -0.0456 0.9414 0.6295 0.061 Uiso 0.347(12) 1 calc R U P H 2
C22' C 0.118(4) 0.855(4) 0.6623(8) 0.051(6) Uani 0.347(12) 1 d D . P H 2
H22D H 0.0546 0.8534 0.6801 0.076 Uiso 0.347(12) 1 calc R U P H 2
H22E H 0.1276 0.9087 0.6754 0.076 Uiso 0.347(12) 1 calc R U P H 2
H22F H 0.1769 0.7962 0.6716 0.076 Uiso 0.347(12) 1 calc R U P H 2
C28' C 0.254(2) 0.770(2) 0.2657(14) 0.045(4) Uani 0.346(10) 1 d D . P I 2
H28D H 0.3059 0.7714 0.2890 0.068 Uiso 0.346(10) 1 calc R U P I 2
H28E H 0.2342 0.8233 0.2396 0.068 Uiso 0.346(10) 1 calc R U P I 2
H28F H 0.2826 0.7107 0.2452 0.068 Uiso 0.346(10) 1 calc R U P I 2
C29' C 0.096(3) 0.751(2) 0.2627(13) 0.059(5) Uani 0.346(10) 1 d D U P I 2
H29D H 0.1410 0.6929 0.2438 0.088 Uiso 0.346(10) 1 calc R U P I 2
H29E H 0.0697 0.8027 0.2355 0.088 Uiso 0.346(10) 1 calc R U P I 2
H29F H 0.0384 0.7426 0.2829 0.088 Uiso 0.346(10) 1 calc R U P I 2
C30' C 0.093(2) 0.8694(15) 0.3247(11) 0.034(4) Uani 0.346(10) 1 d D . P I 2
H30D H 0.0277 0.8705 0.3414 0.051 Uiso 0.346(10) 1 calc R U P I 2
H30E H 0.0791 0.9164 0.2946 0.051 Uiso 0.346(10) 1 calc R U P I 2
H30F H 0.1295 0.8840 0.3527 0.051 Uiso 0.346(10) 1 calc R U P I 2
C42' C 0.117(3) 0.272(5) 0.569(3) 0.065(5) Uani 0.199(13) 1 d D . P J 2
H42D H 0.0962 0.3387 0.5778 0.098 Uiso 0.199(13) 1 calc R U P J 2
H42E H 0.0603 0.2539 0.5811 0.098 Uiso 0.199(13) 1 calc R U P J 2
H42F H 0.1313 0.2643 0.5290 0.098 Uiso 0.199(13) 1 calc R U P J 2
C43' C 0.221(6) 0.111(3) 0.583(2) 0.084(6) Uani 0.199(13) 1 d D U P J 2
H43D H 0.2816 0.0619 0.5991 0.125 Uiso 0.199(13) 1 calc R U P J 2
H43E H 0.1591 0.1027 0.5965 0.125 Uiso 0.199(13) 1 calc R U P J 2
H43F H 0.2299 0.1046 0.5423 0.125 Uiso 0.199(13) 1 calc R U P J 2
C44' C 0.239(6) 0.201(5) 0.6593(14) 0.076(6) Uani 0.199(13) 1 d D . P J 2
H44D H 0.2787 0.1337 0.6682 0.114 Uiso 0.199(13) 1 calc R U P J 2
H44E H 0.1757 0.2252 0.6835 0.114 Uiso 0.199(13) 1 calc R U P J 2
H44F H 0.2806 0.2357 0.6649 0.114 Uiso 0.199(13) 1 calc R U P J 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
O1S C8S 1.37(2) . ?
O1S C11S 1.490(18) . ?
O1S Yb2 2.337(11) . ?
O1S Yb2' 2.302(14) . ?
N1A C1A 1.384(15) . ?
N1A C12A 1.372(14) . ?
N1A Yb2 2.345(10) . ?
N1A Yb2' 2.285(14) . ?
C1A C2A 1.376(16) . ?
C1A C6A 1.429(17) . ?
C1A Yb2 2.913(12) . ?
C2A C3A 1.365(17) . ?
C2A C13A 1.525(16) . ?
C2A Yb2 3.151(13) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.410(16) . ?
C4A C5A 1.433(17) . ?
C4A C27A 1.511(17) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.368(17) . ?
C6A C7A 1.463(16) . ?
C7A C8A 1.356(16) . ?
C7A C12A 1.431(16) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.406(16) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S H8SC 0.9900 . ?
C8S H8SD 0.9900 . ?
C8S C9S 1.53(3) . ?
C8S C9S' 1.52(3) . ?
C9A C10A 1.391(16) . ?
C9A C31A 1.580(16) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.388(16) . ?
C10S H10B 0.9900 . ?
C10S H10C 0.9900 . ?
C10S H10D 0.9900 . ?
C10S H10E 0.9900 . ?
C10S C11S 1.54(2) . ?
C10S C9S 1.44(3) . ?
C10S C9S' 1.45(3) . ?
C11A C12A 1.408(16) . ?
C11A C35A 1.494(16) . ?
C11A Yb2' 3.145(16) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12A Yb2' 2.884(14) . ?
C13A C14A 1.398(15) . ?
C13A C18A 1.395(16) . ?
C13A Yb2 2.909(11) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(16) . ?
C14A Yb2 3.071(12) . ?
C15A C16A 1.393(16) . ?
C15A C19A 1.559(17) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.406(17) . ?
C17A C18A 1.398(17) . ?
C17A C23A 1.53(2) . ?
C17A C23" 1.54(2) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.53(2) . ?
C19A C21A 1.515(18) . ?
C19A C22A 1.51(2) . ?
C20A H20G 0.9800 . ?
C20A H20H 0.9800 . ?
C20A H20I 0.9800 . ?
C21A H21G 0.9800 . ?
C21A H21H 0.9800 . ?
C21A H21I 0.9800 . ?
C22A H22G 0.9800 . ?
C22A H22H 0.9800 . ?
C22A H22I 0.9800 . ?
C27A C28A 1.496(19) . ?
C27A C29A 1.527(19) . ?
C27A C30A 1.547(19) . ?
C28A H28G 0.9800 . ?
C28A H28H 0.9800 . ?
C28A H28I 0.9800 . ?
C29A H29G 0.9800 . ?
C29A H29H 0.9800 . ?
C29A H29I 0.9800 . ?
C30A H30G 0.9800 . ?
C30A H30H 0.9800 . ?
C30A H30I 0.9800 . ?
C31A C32A 1.514(16) . ?
C31A C33A 1.509(18) . ?
C31A C34A 1.498(18) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A C36A 1.390(17) . ?
C35A C40A 1.398(17) . ?
C35A Yb2' 2.860(16) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.408(18) . ?
C37A C38A 1.39(2) . ?
C37A C41A 1.60(2) . ?
C37A C41" 1.61(3) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.389(18) . ?
C39A C40A 1.397(18) . ?
C39A C45A 1.497(19) . ?
C40A H40A 0.9500 . ?
C40A Yb2' 3.140(17) . ?
C45A C46A 1.49(2) . ?
C45A C47A 1.47(2) . ?
C45A C48A 1.54(2) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
Yb2 Yb2 3.4772(16) 2_567 ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C23A C24A 1.45(3) . ?
C23A C25A 1.55(3) . ?
C23A C26A 1.52(3) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C41A C42A 1.48(3) . ?
C41A C43A 1.61(3) . ?
C41A C44A 1.56(3) . ?
C42A H42G 0.9800 . ?
C42A H42H 0.9800 . ?
C42A H42I 0.9800 . ?
C43A H43G 0.9800 . ?
C43A H43H 0.9800 . ?
C43A H43I 0.9800 . ?
C44A H44G 0.9800 . ?
C44A H44H 0.9800 . ?
C44A H44I 0.9800 . ?
C9S' H9SC 0.9900 . ?
C9S' H9SD 0.9900 . ?
C23" C24" 1.45(3) . ?
C23" C25" 1.55(3) . ?
C23" C26" 1.52(3) . ?
C24" H24G 0.9800 . ?
C24" H24H 0.9800 . ?
C24" H24I 0.9800 . ?
C25" H25G 0.9800 . ?
C25" H25H 0.9800 . ?
C25" H25I 0.9800 . ?
C26" H26G 0.9800 . ?
C26" H26H 0.9800 . ?
C26" H26I 0.9800 . ?
C41" C42" 1.49(3) . ?
C41" C43" 1.61(3) . ?
C41" C44" 1.57(3) . ?
C42" H42J 0.9800 . ?
C42" H42K 0.9800 . ?
C42" H42L 0.9800 . ?
C43" H43J 0.9800 . ?
C43" H43K 0.9800 . ?
C43" H43L 0.9800 . ?
C44" H44J 0.9800 . ?
C44" H44K 0.9800 . ?
C44" H44L 0.9800 . ?
N1 C1 1.426(11) . ?
N1 C12 1.398(11) . ?
N1 Yb1 2.401(7) . ?
N1 Yb1' 2.358(7) . ?
C1 C2 1.405(13) . ?
C1 C6 1.419(13) . ?
C1 Yb1 2.914(10) . ?
C2 C3 1.392(13) . ?
C2 C13 1.489(13) . ?
C2 Yb1 3.120(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(14) . ?
C4 C5 1.342(14) . ?
C4 C27 1.572(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(13) . ?
C6 C7 1.441(14) . ?
C7 C8 1.412(14) . ?
C7 C12 1.426(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(14) . ?
C9 C10 1.412(14) . ?
C9 C31 1.529(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(14) . ?
C11 C12 1.406(13) . ?
C11 C35 1.473(14) . ?
C11 Yb1' 3.026(10) . ?
C12 Yb1' 2.805(10) . ?
C13 C14 1.397(13) . ?
C13 C18 1.386(12) . ?
C13 Yb1 3.026(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(14) . ?
C15 C16 1.389(13) . ?
C15 C19 1.528(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(13) . ?
C17 C18 1.409(12) . ?
C17 C23 1.531(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.564(19) . ?
C19 C21 1.542(17) . ?
C19 C22 1.467(18) . ?
C19 C20' 1.51(2) . ?
C19 C21' 1.59(2) . ?
C19 C22' 1.47(2) . ?
C23 C24 1.572(13) . ?
C23 C25 1.518(14) . ?
C23 C26 1.543(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C28 1.493(19) . ?
C27 C29 1.489(16) . ?
C27 C30 1.597(18) . ?
C27 C28' 1.56(2) . ?
C27 C29' 1.51(2) . ?
C27 C30' 1.47(2) . ?
C31 C32 1.511(17) . ?
C31 C33 1.586(18) . ?
C31 C34 1.471(16) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.380(14) . ?
C35 C40 1.409(13) . ?
C35 Yb1' 2.940(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(14) . ?
C37 C38 1.405(13) . ?
C37 C41 1.548(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.412(15) . ?
C39 C40 1.406(14) . ?
C39 C45 1.540(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.55(2) . ?
C41 C43 1.531(19) . ?
C41 C44 1.536(18) . ?
C41 C42' 1.51(3) . ?
C41 C43' 1.58(3) . ?
C41 C44' 1.55(3) . ?
C45 C46 1.523(17) . ?
C45 C47 1.464(17) . ?
C45 C48 1.566(18) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Yb1 Yb1 3.8593(19) 2_666 ?
Yb1 C1S' 2.44(2) . ?
Yb1 C2S' 2.36(2) . ?
Yb1 C3S' 2.93(2) . ?
Yb1 C6S' 3.06(2) . ?
Yb1 C7S' 2.84(3) . ?
C1S' C2S' 1.3900 . ?
C1S' C6S' 1.3900 . ?
C1S' C7S' 1.54(2) . ?
C2S' H2S' 0.9500 . ?
C2S' C3S' 1.3900 . ?
C3S' H3S' 0.9500 . ?
C3S' C4S' 1.3900 . ?
C4S' H4S' 0.9500 . ?
C4S' C5S' 1.3900 . ?
C5S' H5S' 0.9500 . ?
C5S' C6S' 1.3900 . ?
C6S' H6S' 0.9500 . ?
C7S' H7SA 0.9800 . ?
C7S' H7SB 0.9800 . ?
C7S' H7SC 0.9800 . ?
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 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Yb1' Yb1' 3.8459(19) 2_666 ?
Yb1' C3S 3.110(14) . ?
Yb1' C2S 2.426(14) . ?
Yb1' C1S 2.427(16) . ?
Yb1' C6S 3.111(16) . ?
Yb1' C7S 2.85(2) . ?
C3S H3S 0.9500 . ?
C3S C2S 1.3900 . ?
C3S C4S 1.3900 . ?
C2S H2S 0.9500 . ?
C2S C1S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.54(2) . ?
C6S H6S 0.9500 . ?
C6S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C7S H7SD 0.9800 . ?
C7S H7SE 0.9800 . ?
C7S H7SF 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 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
C8S O1S C11S 104.5(14) . . ?
C8S O1S Yb2 136.4(12) . . ?
C8S O1S Yb2' 126.3(13) . . ?
C11S O1S Yb2 119.0(9) . . ?
C11S O1S Yb2' 118.3(9) . . ?
C1A N1A Yb2 99.5(7) . . ?
C1A N1A Yb2' 128.9(9) . . ?
C12A N1A C1A 105.3(9) . . ?
C12A N1A Yb2 126.1(8) . . ?
C12A N1A Yb2' 101.2(7) . . ?
N1A C1A C6A 112.0(11) . . ?
N1A C1A Yb2 52.6(6) . . ?
C2A C1A N1A 127.9(11) . . ?
C2A C1A C6A 120.0(12) . . ?
C2A C1A Yb2 86.8(8) . . ?
C6A C1A Yb2 135.8(9) . . ?
C1A C2A C13A 120.2(11) . . ?
C1A C2A Yb2 67.4(7) . . ?
C3A C2A C1A 117.6(12) . . ?
C3A C2A C13A 122.1(11) . . ?
C3A C2A Yb2 143.8(10) . . ?
C13A C2A Yb2 66.8(6) . . ?
C2A C3A H3A 117.0 . . ?
C2A C3A C4A 126.0(12) . . ?
C4A C3A H3A 117.0 . . ?
C3A C4A C5A 114.7(11) . . ?
C3A C4A C27A 124.6(11) . . ?
C5A C4A C27A 120.5(11) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A C4A 120.7(12) . . ?
C6A C5A H5A 119.6 . . ?
C1A C6A C7A 105.3(11) . . ?
C5A C6A C1A 120.8(12) . . ?
C5A C6A C7A 133.8(12) . . ?
C8A C7A C6A 133.5(12) . . ?
C8A C7A C12A 122.1(11) . . ?
C12A C7A C6A 104.1(10) . . ?
C7A C8A H8A 119.8 . . ?
C7A C8A C9A 120.4(12) . . ?
C9A C8A H8A 119.8 . . ?
O1S C8S H8SA 110.2 . . ?
O1S C8S H8SB 110.2 . . ?
O1S C8S H8SC 110.5 . . ?
O1S C8S H8SD 110.5 . . ?
O1S C8S C9S 108(3) . . ?
O1S C8S C9S' 106.1(19) . . ?
H8SA C8S H8SB 108.5 . . ?
H8SC C8S H8SD 108.7 . . ?
C9S C8S H8SA 110.2 . . ?
C9S C8S H8SB 110.2 . . ?
C9S' C8S H8SC 110.5 . . ?
C9S' C8S H8SD 110.5 . . ?
C8A C9A C31A 121.7(11) . . ?
C10A C9A C8A 117.2(11) . . ?
C10A C9A C31A 120.9(11) . . ?
C9A C10A H10A 117.9 . . ?
C11A C10A C9A 124.1(12) . . ?
C11A C10A H10A 117.9 . . ?
H10B C10S H10C 110.1 . . ?
H10D C10S H10E 108.9 . . ?
C11S C10S H10B 112.6 . . ?
C11S C10S H10C 112.6 . . ?
C11S C10S H10D 110.8 . . ?
C11S C10S H10E 110.8 . . ?
C9S C10S H10B 112.6 . . ?
C9S C10S H10C 112.6 . . ?
C9S C10S C11S 95(4) . . ?
C9S' C10S H10D 110.8 . . ?
C9S' C10S H10E 110.8 . . ?
C9S' C10S C11S 104.5(16) . . ?
C10A C11A C12A 118.0(11) . . ?
C10A C11A C35A 119.6(11) . . ?
C10A C11A Yb2' 149.9(9) . . ?
C12A C11A C35A 122.4(11) . . ?
C12A C11A Yb2' 66.3(7) . . ?
C35A C11A Yb2' 65.2(6) . . ?
O1S C11S C10S 105.8(13) . . ?
O1S C11S H11A 110.6 . . ?
O1S C11S H11B 110.6 . . ?
C10S C11S H11A 110.6 . . ?
C10S C11S H11B 110.6 . . ?
H11A C11S H11B 108.7 . . ?
N1A C12A C7A 113.1(10) . . ?
N1A C12A C11A 129.0(10) . . ?
N1A C12A Yb2' 51.0(6) . . ?
C7A C12A Yb2' 138.2(9) . . ?
C11A C12A C7A 117.9(10) . . ?
C11A C12A Yb2' 87.1(7) . . ?
C2A C13A Yb2 84.4(7) . . ?
C14A C13A C2A 121.6(11) . . ?
C14A C13A Yb2 83.1(7) . . ?
C18A C13A C2A 119.0(11) . . ?
C18A C13A C14A 119.4(11) . . ?
C18A C13A Yb2 101.6(8) . . ?
C13A C14A H14A 119.6 . . ?
C13A C14A Yb2 70.1(6) . . ?
C15A C14A C13A 120.7(12) . . ?
C15A C14A H14A 119.6 . . ?
C15A C14A Yb2 111.2(8) . . ?
Yb2 C14A H14A 88.8 . . ?
C14A C15A C16A 119.0(12) . . ?
C14A C15A C19A 119.6(11) . . ?
C16A C15A C19A 121.2(11) . . ?
C15A C16A H16A 119.0 . . ?
C15A C16A C17A 122.0(12) . . ?
C17A C16A H16A 119.0 . . ?
C16A C17A C23A 113.3(15) . . ?
C16A C17A C23" 125.1(17) . . ?
C18A C17A C16A 117.4(12) . . ?
C18A C17A C23A 128.3(16) . . ?
C18A C17A C23" 117.2(18) . . ?
C13A C18A C17A 121.2(12) . . ?
C13A C18A H18A 119.4 . . ?
C17A C18A H18A 119.4 . . ?
C20A C19A C15A 106.3(12) . . ?
C21A C19A C15A 110.6(11) . . ?
C21A C19A C20A 105.5(14) . . ?
C22A C19A C15A 113.9(12) . . ?
C22A C19A C20A 109.1(15) . . ?
C22A C19A C21A 110.9(14) . . ?
C19A C20A H20G 109.5 . . ?
C19A C20A H20H 109.5 . . ?
C19A C20A H20I 109.5 . . ?
H20G C20A H20H 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
C19A C21A H21G 109.5 . . ?
C19A C21A H21H 109.5 . . ?
C19A C21A H21I 109.5 . . ?
H21G C21A H21H 109.5 . . ?
H21G C21A H21I 109.5 . . ?
H21H C21A H21I 109.5 . . ?
C19A C22A H22G 109.5 . . ?
C19A C22A H22H 109.5 . . ?
C19A C22A H22I 109.5 . . ?
H22G C22A H22H 109.5 . . ?
H22G C22A H22I 109.5 . . ?
H22H C22A H22I 109.5 . . ?
C4A C27A C29A 106.2(12) . . ?
C4A C27A C30A 111.4(11) . . ?
C28A C27A C4A 112.1(11) . . ?
C28A C27A C29A 110.3(12) . . ?
C28A C27A C30A 106.8(13) . . ?
C29A C27A C30A 110.0(12) . . ?
C27A C28A H28G 109.5 . . ?
C27A C28A H28H 109.5 . . ?
C27A C28A H28I 109.5 . . ?
H28G C28A H28H 109.5 . . ?
H28G C28A H28I 109.5 . . ?
H28H C28A H28I 109.5 . . ?
C27A C29A H29G 109.5 . . ?
C27A C29A H29H 109.5 . . ?
C27A C29A H29I 109.5 . . ?
H29G C29A H29H 109.5 . . ?
H29G C29A H29I 109.5 . . ?
H29H C29A H29I 109.5 . . ?
C27A C30A H30G 109.5 . . ?
C27A C30A H30H 109.5 . . ?
C27A C30A H30I 109.5 . . ?
H30G C30A H30H 109.5 . . ?
H30G C30A H30I 109.5 . . ?
H30H C30A H30I 109.5 . . ?
C32A C31A C9A 109.4(10) . . ?
C33A C31A C9A 110.5(11) . . ?
C33A C31A C32A 108.3(11) . . ?
C34A C31A C9A 108.0(10) . . ?
C34A C31A C32A 108.7(12) . . ?
C34A C31A C33A 111.8(12) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C11A C35A Yb2' 86.5(7) . . ?
C36A C35A C11A 120.8(13) . . ?
C36A C35A C40A 118.1(12) . . ?
C36A C35A Yb2' 98.7(8) . . ?
C40A C35A C11A 121.0(12) . . ?
C40A C35A Yb2' 88.0(8) . . ?
C35A C36A H36A 119.3 . . ?
C35A C36A C37A 121.4(14) . . ?
C37A C36A H36A 119.3 . . ?
C36A C37A C41A 121.8(17) . . ?
C36A C37A C41" 120(2) . . ?
C38A C37A C36A 117.9(13) . . ?
C38A C37A C41A 120.2(15) . . ?
C38A C37A C41" 121(2) . . ?
C37A C38A H38A 118.7 . . ?
C39A C38A C37A 122.6(13) . . ?
C39A C38A H38A 118.7 . . ?
C38A C39A C40A 117.6(13) . . ?
C38A C39A C45A 118.8(13) . . ?
C40A C39A C45A 123.2(12) . . ?
C35A C40A H40A 118.9 . . ?
C35A C40A Yb2' 65.5(7) . . ?
C39A C40A C35A 122.2(12) . . ?
C39A C40A H40A 118.9 . . ?
C39A C40A Yb2' 109.6(9) . . ?
Yb2' C40A H40A 94.7 . . ?
C39A C45A C48A 110.0(12) . . ?
C46A C45A C39A 110.6(13) . . ?
C46A C45A C48A 116.0(16) . . ?
C47A C45A C39A 111.7(14) . . ?
C47A C45A C46A 103.5(14) . . ?
C47A C45A C48A 104.7(13) . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45A C48A H48D 109.5 . . ?
C45A C48A H48E 109.5 . . ?
C45A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
O1S Yb2 N1A 126.5(4) . . ?
O1S Yb2 C1A 148.1(4) . . ?
O1S Yb2 C2A 141.1(3) . . ?
O1S Yb2 C13A 113.2(3) . . ?
O1S Yb2 C14A 101.8(3) . . ?
O1S Yb2 Yb2 107.0(3) . 2_567 ?
N1A Yb2 C1A 27.9(3) . . ?
N1A Yb2 C2A 51.1(3) . . ?
N1A Yb2 C13A 68.8(3) . . ?
N1A Yb2 C14A 95.2(3) . . ?
N1A Yb2 Yb2 115.6(2) . 2_567 ?
C1A Yb2 C2A 25.8(3) . . ?
C1A Yb2 C14A 74.0(3) . . ?
C1A Yb2 Yb2 104.4(3) . 2_567 ?
C2A Yb2 Yb2 106.0(2) . 2_567 ?
C13A Yb2 C1A 51.2(3) . . ?
C13A Yb2 C2A 28.8(3) . . ?
C13A Yb2 C14A 26.9(3) . . ?
C13A Yb2 Yb2 122.5(2) . 2_567 ?
C14A Yb2 C2A 48.4(3) . . ?
C14A Yb2 Yb2 107.2(2) . 2_567 ?
C8S C9S H9SA 110.8 . . ?
C8S C9S H9SB 110.8 . . ?
C10S C9S C8S 105(2) . . ?
C10S C9S H9SA 110.8 . . ?
C10S C9S H9SB 110.8 . . ?
H9SA C9S H9SB 108.9 . . ?
C17A C23A C25A 109(2) . . ?
C24A C23A C17A 117(2) . . ?
C24A C23A C25A 102(2) . . ?
C24A C23A C26A 111(5) . . ?
C26A C23A C17A 104(4) . . ?
C26A C23A C25A 114(5) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C37A C41A C43A 107(2) . . ?
C42A C41A C37A 113(2) . . ?
C42A C41A C43A 102(2) . . ?
C42A C41A C44A 118(2) . . ?
C44A C41A C37A 107.5(18) . . ?
C44A C41A C43A 109(2) . . ?
C41A C42A H42G 109.5 . . ?
C41A C42A H42H 109.5 . . ?
C41A C42A H42I 109.5 . . ?
H42G C42A H42H 109.5 . . ?
H42G C42A H42I 109.5 . . ?
H42H C42A H42I 109.5 . . ?
C41A C43A H43G 109.5 . . ?
C41A C43A H43H 109.5 . . ?
C41A C43A H43I 109.5 . . ?
H43G C43A H43H 109.5 . . ?
H43G C43A H43I 109.5 . . ?
H43H C43A H43I 109.5 . . ?
C41A C44A H44G 109.5 . . ?
C41A C44A H44H 109.5 . . ?
C41A C44A H44I 109.5 . . ?
H44G C44A H44H 109.5 . . ?
H44G C44A H44I 109.5 . . ?
H44H C44A H44I 109.5 . . ?
O1S Yb2' C11A 149.5(6) . . ?
O1S Yb2' C12A 155.3(6) . . ?
O1S Yb2' C35A 122.2(6) . . ?
O1S Yb2' C40A 110.7(5) . . ?
N1A Yb2' O1S 131.4(6) . . ?
N1A Yb2' C11A 52.2(4) . . ?
N1A Yb2' C12A 27.8(3) . . ?
N1A Yb2' C35A 72.5(5) . . ?
N1A Yb2' C40A 97.5(5) . . ?
C12A Yb2' C11A 26.6(3) . . ?
C12A Yb2' C40A 73.8(4) . . ?
C35A Yb2' C11A 28.3(3) . . ?
C35A Yb2' C12A 52.5(4) . . ?
C35A Yb2' C40A 26.4(4) . . ?
C40A Yb2' C11A 47.2(4) . . ?
C8S C9S' H9SC 110.9 . . ?
C8S C9S' H9SD 110.9 . . ?
C10S C9S' C8S 104(2) . . ?
C10S C9S' H9SC 110.9 . . ?
C10S C9S' H9SD 110.9 . . ?
H9SC C9S' H9SD 108.9 . . ?
C17A C23" C25" 116(3) . . ?
C24" C23" C17A 105(3) . . ?
C24" C23" C25" 101(3) . . ?
C24" C23" C26" 112(5) . . ?
C26" C23" C17A 117(5) . . ?
C26" C23" C25" 104(6) . . ?
C23" C24" H24G 109.5 . . ?
C23" C24" H24H 109.5 . . ?
C23" C24" H24I 109.5 . . ?
H24G C24" H24H 109.5 . . ?
H24G C24" H24I 109.5 . . ?
H24H C24" H24I 109.5 . . ?
C23" C25" H25G 109.5 . . ?
C23" C25" H25H 109.5 . . ?
C23" C25" H25I 109.5 . . ?
H25G C25" H25H 109.5 . . ?
H25G C25" H25I 109.5 . . ?
H25H C25" H25I 109.5 . . ?
C23" C26" H26G 109.5 . . ?
C23" C26" H26H 109.5 . . ?
C23" C26" H26I 109.5 . . ?
H26G C26" H26H 109.5 . . ?
H26G C26" H26I 109.5 . . ?
H26H C26" H26I 109.5 . . ?
C37A C41" C43" 105(3) . . ?
C42" C41" C37A 115(3) . . ?
C42" C41" C43" 100(4) . . ?
C42" C41" C44" 137(4) . . ?
C44" C41" C37A 105(3) . . ?
C44" C41" C43" 83(4) . . ?
C41" C42" H42J 109.5 . . ?
C41" C42" H42K 109.5 . . ?
C41" C42" H42L 109.5 . . ?
H42J C42" H42K 109.5 . . ?
H42J C42" H42L 109.5 . . ?
H42K C42" H42L 109.5 . . ?
C41" C43" H43J 109.5 . . ?
C41" C43" H43K 109.5 . . ?
C41" C43" H43L 109.5 . . ?
H43J C43" H43K 109.5 . . ?
H43J C43" H43L 109.5 . . ?
H43K C43" H43L 109.5 . . ?
C41" C44" H44J 109.5 . . ?
C41" C44" H44K 109.5 . . ?
C41" C44" H44L 109.5 . . ?
H44J C44" H44K 109.5 . . ?
H44J C44" H44L 109.5 . . ?
H44K C44" H44L 109.5 . . ?
C1 N1 Yb1 95.8(5) . . ?
C1 N1 Yb1' 128.1(6) . . ?
C12 N1 C1 104.3(7) . . ?
C12 N1 Yb1 126.7(5) . . ?
C12 N1 Yb1' 93.1(5) . . ?
N1 C1 Yb1 55.1(4) . . ?
C2 C1 N1 128.0(9) . . ?
C2 C1 C6 120.6(9) . . ?
C2 C1 Yb1 84.9(6) . . ?
C6 C1 N1 111.4(8) . . ?
C6 C1 Yb1 134.7(6) . . ?
C1 C2 C13 124.8(8) . . ?
C1 C2 Yb1 68.5(5) . . ?
C3 C2 C1 116.1(9) . . ?
C3 C2 C13 118.8(8) . . ?
C3 C2 Yb1 141.8(6) . . ?
C13 C2 Yb1 72.5(5) . . ?
C2 C3 H3 118.0 . . ?
C2 C3 C4 123.9(9) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 C27 119.4(9) . . ?
C5 C4 C3 118.7(9) . . ?
C5 C4 C27 121.9(9) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(9) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 106.2(8) . . ?
C5 C6 C1 120.2(9) . . ?
C5 C6 C7 133.5(9) . . ?
C8 C7 C6 133.4(10) . . ?
C8 C7 C12 120.3(9) . . ?
C12 C7 C6 106.0(9) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(9) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 115.5(8) . . ?
C8 C9 C31 121.3(9) . . ?
C10 C9 C31 123.2(9) . . ?
C9 C10 H10 116.9 . . ?
C11 C10 C9 126.1(9) . . ?
C11 C10 H10 116.9 . . ?
C10 C11 C12 117.3(9) . . ?
C10 C11 C35 118.3(9) . . ?
C10 C11 Yb1' 139.5(7) . . ?
C12 C11 C35 124.3(9) . . ?
C12 C11 Yb1' 67.4(5) . . ?
C35 C11 Yb1' 72.5(5) . . ?
N1 C12 C7 112.1(8) . . ?
N1 C12 C11 128.7(9) . . ?
N1 C12 Yb1' 57.1(4) . . ?
C7 C12 Yb1' 136.1(6) . . ?
C11 C12 C7 119.2(9) . . ?
C11 C12 Yb1' 85.0(6) . . ?
C2 C13 Yb1 79.5(5) . . ?
C14 C13 C2 119.7(8) . . ?
C14 C13 Yb1 91.6(6) . . ?
C18 C13 C2 120.9(8) . . ?
C18 C13 C14 119.2(8) . . ?
C18 C13 Yb1 103.6(5) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(9) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 116.6(9) . . ?
C14 C15 C19 121.4(9) . . ?
C16 C15 C19 121.9(9) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 C15 124.1(9) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C18 117.2(8) . . ?
C16 C17 C23 120.2(8) . . ?
C18 C17 C23 122.4(8) . . ?
C13 C18 C17 120.6(8) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C15 C19 C20 108.4(10) . . ?
C15 C19 C21 106.7(10) . . ?
C15 C19 C21' 103.2(13) . . ?
C21 C19 C20 103.2(12) . . ?
C22 C19 C15 116.0(14) . . ?
C22 C19 C20 105.6(13) . . ?
C22 C19 C21 116.0(13) . . ?
C20' C19 C15 120.1(16) . . ?
C20' C19 C21' 101.5(19) . . ?
C22' C19 C15 114(2) . . ?
C22' C19 C20' 114(3) . . ?
C22' C19 C21' 101(2) . . ?
C17 C23 C24 109.2(8) . . ?
C17 C23 C26 112.6(8) . . ?
C25 C23 C17 110.1(8) . . ?
C25 C23 C24 109.8(8) . . ?
C25 C23 C26 108.2(8) . . ?
C26 C23 C24 106.9(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C27 C30 106.6(10) . . ?
C28 C27 C4 114.2(11) . . ?
C28 C27 C30 105.7(13) . . ?
C29 C27 C4 112.1(9) . . ?
C29 C27 C28 113.3(12) . . ?
C29 C27 C30 103.8(11) . . ?
C28' C27 C4 109.6(15) . . ?
C29' C27 C4 104.7(15) . . ?
C29' C27 C28' 102(2) . . ?
C30' C27 C4 116.2(13) . . ?
C30' C27 C28' 114.1(19) . . ?
C30' C27 C29' 109(2) . . ?
C9 C31 C33 108.3(10) . . ?
C32 C31 C9 109.6(9) . . ?
C32 C31 C33 105.7(12) . . ?
C34 C31 C9 113.8(10) . . ?
C34 C31 C32 114.0(12) . . ?
C34 C31 C33 104.9(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C35 Yb1' 79.0(5) . . ?
C36 C35 C11 122.4(9) . . ?
C36 C35 C40 117.3(9) . . ?
C36 C35 Yb1' 101.9(6) . . ?
C40 C35 C11 120.0(9) . . ?
C40 C35 Yb1' 95.1(6) . . ?
C35 C36 H36 118.1 . . ?
C35 C36 C37 123.8(9) . . ?
C37 C36 H36 118.1 . . ?
C36 C37 C38 117.7(10) . . ?
C36 C37 C41 122.0(9) . . ?
C38 C37 C41 120.2(10) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(10) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C45 120.0(10) . . ?
C40 C39 C38 118.0(9) . . ?
C40 C39 C45 121.8(10) . . ?
C35 C40 H40 119.1 . . ?
C39 C40 C35 121.7(10) . . ?
C39 C40 H40 119.1 . . ?
C37 C41 C42 108.2(11) . . ?
C37 C41 C43' 98(3) . . ?
C37 C41 C44' 101(3) . . ?
C43 C41 C37 108.0(10) . . ?
C43 C41 C42 110.4(13) . . ?
C43 C41 C44 107.9(13) . . ?
C44 C41 C37 114.1(10) . . ?
C44 C41 C42 108.2(13) . . ?
C42' C41 C37 114(3) . . ?
C42' C41 C43' 100(4) . . ?
C42' C41 C44' 134(4) . . ?
C44' C41 C43' 104.6(19) . . ?
C39 C45 C48 105.7(10) . . ?
C46 C45 C39 111.3(9) . . ?
C46 C45 C48 107.0(11) . . ?
C47 C45 C39 112.5(10) . . ?
C47 C45 C46 110.2(11) . . ?
C47 C45 C48 110.0(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 Yb1 C1 29.1(2) . . ?
N1 Yb1 C2 53.0(2) . . ?
N1 Yb1 C13 69.6(2) . . ?
N1 Yb1 Yb1 107.47(17) . 2_666 ?
N1 Yb1 C1S' 146.5(5) . . ?
N1 Yb1 C3S' 94.2(4) . . ?
N1 Yb1 C6S' 138.1(4) . . ?
N1 Yb1 C7S' 161.0(7) . . ?
C1 Yb1 C2 26.7(3) . . ?
C1 Yb1 C13 51.1(3) . . ?
C1 Yb1 Yb1 107.71(19) . 2_666 ?
C1 Yb1 C3S' 116.7(4) . . ?
C1 Yb1 C6S' 167.2(5) . . ?
C2 Yb1 Yb1 119.47(17) . 2_666 ?
C13 Yb1 C2 28.0(2) . . ?
C13 Yb1 Yb1 142.10(17) . 2_666 ?
C13 Yb1 C6S' 135.7(5) . . ?
C1S' Yb1 C1 159.2(6) . . ?
C1S' Yb1 C2 136.9(6) . . ?
C1S' Yb1 C13 109.8(6) . . ?
C1S' Yb1 Yb1 92.8(6) . 2_666 ?
C1S' Yb1 C3S' 52.3(3) . . ?
C1S' Yb1 C6S' 26.3(3) . . ?
C1S' Yb1 C7S' 32.9(6) . . ?
C2S' Yb1 N1 115.2(6) . . ?
C2S' Yb1 C1 127.8(6) . . ?
C2S' Yb1 C2 115.7(5) . . ?
C2S' Yb1 C13 88.7(5) . . ?
C2S' Yb1 Yb1 123.3(5) . 2_666 ?
C2S' Yb1 C1S' 33.6(3) . . ?
C2S' Yb1 C3S' 27.9(3) . . ?
C2S' Yb1 C6S' 50.7(4) . . ?
C2S' Yb1 C7S' 55.6(8) . . ?
C3S' Yb1 C2 118.9(4) . . ?
C3S' Yb1 C13 98.6(4) . . ?
C3S' Yb1 Yb1 119.2(4) . 2_666 ?
C3S' Yb1 C6S' 55.2(2) . . ?
C6S' Yb1 C2 163.2(5) . . ?
C6S' Yb1 Yb1 72.6(4) . 2_666 ?
C7S' Yb1 C1 139.7(6) . . ?
C7S' Yb1 C2 113.2(6) . . ?
C7S' Yb1 C13 92.6(7) . . ?
C7S' Yb1 Yb1 90.6(7) . 2_666 ?
C7S' Yb1 C3S' 81.4(7) . . ?
C7S' Yb1 C6S' 52.2(7) . . ?
C2S' C1S' Yb1 69.8(9) . . ?
C2S' C1S' C6S' 120.0 . . ?
C2S' C1S' C7S' 114(2) . . ?
C6S' C1S' Yb1 102.7(9) . . ?
C6S' C1S' C7S' 125(2) . . ?
C7S' C1S' Yb1 87.9(17) . . ?
Yb1 C2S' H2S' 93.9 . . ?
C1S' C2S' Yb1 76.6(10) . . ?
C1S' C2S' H2S' 120.0 . . ?
C3S' C2S' Yb1 99.5(10) . . ?
C3S' C2S' C1S' 120.0 . . ?
C3S' C2S' H2S' 120.0 . . ?
Yb1 C3S' H3S' 115.1 . . ?
C2S' C3S' Yb1 52.6(8) . . ?
C2S' C3S' H3S' 120.0 . . ?
C2S' C3S' C4S' 120.0 . . ?
C4S' C3S' Yb1 100.6(8) . . ?
C4S' C3S' H3S' 120.0 . . ?
C3S' C4S' H4S' 120.0 . . ?
C5S' C4S' C3S' 120.0 . . ?
C5S' C4S' H4S' 120.0 . . ?
C4S' C5S' H5S' 120.0 . . ?
C4S' C5S' C6S' 120.0 . . ?
C6S' C5S' H5S' 120.0 . . ?
Yb1 C6S' H6S' 120.1 . . ?
C1S' C6S' Yb1 51.0(8) . . ?
C1S' C6S' H6S' 120.0 . . ?
C5S' C6S' Yb1 97.3(7) . . ?
C5S' C6S' C1S' 120.0 . . ?
C5S' C6S' H6S' 120.0 . . ?
Yb1 C7S' H7SA 52.0 . . ?
Yb1 C7S' H7SB 137.0 . . ?
Yb1 C7S' H7SC 113.4 . . ?
C1S' C7S' Yb1 59.2(14) . . ?
C1S' C7S' H7SA 109.5 . . ?
C1S' C7S' H7SB 109.5 . . ?
C1S' C7S' H7SC 109.5 . . ?
H7SA C7S' H7SB 109.5 . . ?
H7SA C7S' H7SC 109.5 . . ?
H7SB C7S' H7SC 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 Yb1' C11 54.3(3) . . ?
N1 Yb1' C12 29.8(2) . . ?
N1 Yb1' C35 71.1(3) . . ?
N1 Yb1' Yb1' 109.43(18) . 2_666 ?
N1 Yb1' C3S 93.0(3) . . ?
N1 Yb1' C2S 111.1(4) . . ?
N1 Yb1' C1S 142.6(3) . . ?
N1 Yb1' C6S 136.9(3) . . ?
N1 Yb1' C7S 160.3(5) . . ?
C11 Yb1' Yb1' 122.37(19) . 2_666 ?
C11 Yb1' C3S 121.1(3) . . ?
C11 Yb1' C6S 162.1(4) . . ?
C12 Yb1' C11 27.6(3) . . ?
C12 Yb1' C35 52.5(3) . . ?
C12 Yb1' Yb1' 110.06(19) . 2_666 ?
C12 Yb1' C3S 117.4(3) . . ?
C12 Yb1' C6S 166.7(3) . . ?
C12 Yb1' C7S 141.8(5) . . ?
C35 Yb1' C11 28.5(3) . . ?
C35 Yb1' Yb1' 144.8(2) . 2_666 ?
C35 Yb1' C3S 101.0(3) . . ?
C35 Yb1' C6S 134.0(4) . . ?
C3S Yb1' Yb1' 113.9(3) . 2_666 ?
C3S Yb1' C6S 53.09(16) . . ?
C2S Yb1' C11 116.7(3) . . ?
C2S Yb1' C12 126.8(4) . . ?
C2S Yb1' C35 89.8(3) . . ?
C2S Yb1' Yb1' 120.3(3) . 2_666 ?
C2S Yb1' C3S 25.45(18) . . ?
C2S Yb1' C1S 33.29(19) . . ?
C2S Yb1' C6S 49.7(2) . . ?
C2S Yb1' C7S 57.0(5) . . ?
C1S Yb1' C11 136.7(4) . . ?
C1S Yb1' C12 158.1(4) . . ?
C1S Yb1' C35 108.6(4) . . ?
C1S Yb1' Yb1' 91.8(4) . 2_666 ?
C1S Yb1' C3S 49.7(2) . . ?
C1S Yb1' C6S 25.4(2) . . ?
C1S Yb1' C7S 32.8(5) . . ?
C6S Yb1' Yb1' 70.7(3) . 2_666 ?
C7S Yb1' C11 114.2(5) . . ?
C7S Yb1' C35 92.2(5) . . ?
C7S Yb1' Yb1' 90.2(5) . 2_666 ?
C7S Yb1' C3S 79.7(5) . . ?
C7S Yb1' C6S 50.2(5) . . ?
Yb1' C3S H3S 116.5 . . ?
C2S C3S Yb1' 48.6(5) . . ?
C2S C3S H3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C4S C3S Yb1' 102.4(5) . . ?
C4S C3S H3S 120.0 . . ?
Yb1' C2S H2S 90.6 . . ?
C3S C2S Yb1' 106.0(7) . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S Yb1' 73.4(6) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C1S Yb1' 73.3(6) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 120.2(12) . . ?
C6S C1S Yb1' 106.0(7) . . ?
C6S C1S C7S 119.8(12) . . ?
C7S C1S Yb1' 88.8(11) . . ?
Yb1' C6S H6S 116.6 . . ?
C1S C6S Yb1' 48.6(5) . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S Yb1' 102.4(5) . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
Yb1' C7S H7SD 58.8 . . ?
Yb1' C7S H7SE 99.7 . . ?
Yb1' C7S H7SF 150.8 . . ?
C1S C7S Yb1' 58.4(9) . . ?
C1S C7S H7SD 109.5 . . ?
C1S C7S H7SE 109.5 . . ?
C1S C7S H7SF 109.5 . . ?
H7SD C7S H7SE 109.5 . . ?
H7SD C7S H7SF 109.5 . . ?
H7SE C7S H7SF 109.5 . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19 C21' H21D 109.5 . . ?
C19 C21' H21E 109.5 . . ?
C19 C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C19 C22' H22D 109.5 . . ?
C19 C22' H22E 109.5 . . ?
C19 C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C41 C42' H42D 109.5 . . ?
C41 C42' H42E 109.5 . . ?
C41 C42' H42F 109.5 . . ?
H42D C42' H42E 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C41 C43' H43D 109.5 . . ?
C41 C43' H43E 109.5 . . ?
C41 C43' H43F 109.5 . . ?
H43D C43' H43E 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C41 C44' H44D 109.5 . . ?
C41 C44' H44E 109.5 . . ?
C41 C44' H44F 109.5 . . ?
H44D C44' H44E 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 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
O1S C8S C9S C10S 31(7) . . . . ?
O1S C8S C9S' C10S -37(3) . . . . ?
N1A C1A C2A C3A 175.6(13) . . . . ?
N1A C1A C2A C13A -7(2) . . . . ?
N1A C1A C2A Yb2 35.4(12) . . . . ?
N1A C1A C6A C5A -179.0(13) . . . . ?
N1A C1A C6A C7A -1.3(15) . . . . ?
C1A N1A C12A C7A 1.6(14) . . . . ?
C1A N1A C12A C11A 178.3(12) . . . . ?
C1A N1A C12A Yb2' 135.9(11) . . . . ?
C1A C2A C3A C4A 4(2) . . . . ?
C1A C2A C13A C14A 121.0(14) . . . . ?
C1A C2A C13A C18A -57.4(17) . . . . ?
C1A C2A C13A Yb2 42.7(12) . . . . ?
C1A C6A C7A C8A 176.5(15) . . . . ?
C1A C6A C7A C12A 2.2(14) . . . . ?
C2A C1A C6A C5A -1(2) . . . . ?
C2A C1A C6A C7A 177.2(12) . . . . ?
C2A C3A C4A C5A -2(2) . . . . ?
C2A C3A C4A C27A 172.3(14) . . . . ?
C2A C13A C14A C15A 177.6(11) . . . . ?
C2A C13A C14A Yb2 -79.1(10) . . . . ?
C2A C13A C18A C17A -175.4(12) . . . . ?
C3A C2A C13A C14A -61.8(18) . . . . ?
C3A C2A C13A C18A 119.7(14) . . . . ?
C3A C2A C13A Yb2 -140.1(12) . . . . ?
C3A C4A C5A C6A -2(2) . . . . ?
C3A C4A C27A C28A 139.8(15) . . . . ?
C3A C4A C27A C29A -99.7(16) . . . . ?
C3A C4A C27A C30A 20(2) . . . . ?
C4A C5A C6A C1A 3(2) . . . . ?
C4A C5A C6A C7A -174.3(14) . . . . ?
C5A C4A C27A C28A -46.4(19) . . . . ?
C5A C4A C27A C29A 74.1(16) . . . . ?
C5A C4A C27A C30A -166.1(14) . . . . ?
C5A C6A C7A C8A -6(3) . . . . ?
C5A C6A C7A C12A 179.4(16) . . . . ?
C6A C1A C2A C3A -3(2) . . . . ?
C6A C1A C2A C13A 174.6(12) . . . . ?
C6A C1A C2A Yb2 -142.9(14) . . . . ?
C6A C7A C8A C9A 179.7(14) . . . . ?
C6A C7A C12A N1A -2.4(15) . . . . ?
C6A C7A C12A C11A -179.5(11) . . . . ?
C6A C7A C12A Yb2' -59.0(16) . . . . ?
C7A C8A C9A C10A 4.5(19) . . . . ?
C7A C8A C9A C31A 179.3(12) . . . . ?
C8A C7A C12A N1A -177.6(12) . . . . ?
C8A C7A C12A C11A 5.3(19) . . . . ?
C8A C7A C12A Yb2' 125.8(13) . . . . ?
C8A C9A C10A C11A -1.2(19) . . . . ?
C8A C9A C31A C32A 43.3(16) . . . . ?
C8A C9A C31A C33A 162.5(12) . . . . ?
C8A C9A C31A C34A -74.9(15) . . . . ?
C8S O1S C11S C10S -26.4(19) . . . . ?
C9A C10A C11A C12A -0.1(19) . . . . ?
C9A C10A C11A C35A 178.3(12) . . . . ?
C9A C10A C11A Yb2' -91(2) . . . . ?
C10A C9A C31A C32A -142.1(12) . . . . ?
C10A C9A C31A C33A -23.0(16) . . . . ?
C10A C9A C31A C34A 99.7(15) . . . . ?
C10A C11A C12A N1A -178.4(12) . . . . ?
C10A C11A C12A C7A -1.8(17) . . . . ?
C10A C11A C12A Yb2' -146.8(10) . . . . ?
C10A C11A C35A C36A -115.5(14) . . . . ?
C10A C11A C35A C40A 60.8(16) . . . . ?
C10A C11A C35A Yb2' 146.4(11) . . . . ?
C11A C35A C36A C37A 172.3(12) . . . . ?
C11A C35A C40A C39A -176.7(12) . . . . ?
C11A C35A C40A Yb2' 84.7(11) . . . . ?
C11S O1S C8S C9S -1(4) . . . . ?
C11S O1S C8S C9S' 38(2) . . . . ?
C11S C10S C9S C8S -43(6) . . . . ?
C11S C10S C9S' C8S 18(3) . . . . ?
C12A N1A C1A C2A -178.5(13) . . . . ?
C12A N1A C1A C6A -0.1(15) . . . . ?
C12A N1A C1A Yb2 -131.8(10) . . . . ?
C12A C7A C8A C9A -7(2) . . . . ?
C12A C11A C35A C36A 62.8(17) . . . . ?
C12A C11A C35A C40A -120.8(14) . . . . ?
C12A C11A C35A Yb2' -35.2(12) . . . . ?
C13A C2A C3A C4A -173.3(13) . . . . ?
C13A C14A C15A C16A 0.7(18) . . . . ?
C13A C14A C15A C19A 175.8(11) . . . . ?
C14A C13A C18A C17A 6.1(19) . . . . ?
C14A C15A C16A C17A 0.6(18) . . . . ?
C14A C15A C19A C20A -62.8(16) . . . . ?
C14A C15A C19A C21A 51.2(16) . . . . ?
C14A C15A C19A C22A 177.0(14) . . . . ?
C15A C16A C17A C18A 1.4(19) . . . . ?
C15A C16A C17A C23A -168.2(16) . . . . ?
C15A C16A C17A C23" 175.0(19) . . . . ?
C16A C15A C19A C20A 112.2(15) . . . . ?
C16A C15A C19A C21A -133.8(13) . . . . ?
C16A C15A C19A C22A -8.0(19) . . . . ?
C16A C17A C18A C13A -4.8(19) . . . . ?
C16A C17A C23A C24A 56(3) . . . . ?
C16A C17A C23A C25A 171(2) . . . . ?
C16A C17A C23A C26A -67(5) . . . . ?
C16A C17A C23" C24" 93(3) . . . . ?
C16A C17A C23" C25" -156(3) . . . . ?
C16A C17A C23" C26" -31(7) . . . . ?
C18A C13A C14A C15A -4.0(18) . . . . ?
C18A C13A C14A Yb2 99.4(11) . . . . ?
C18A C17A C23A C24A -112(3) . . . . ?
C18A C17A C23A C25A 3(3) . . . . ?
C18A C17A C23A C26A 125(5) . . . . ?
C18A C17A C23" C24" -93(3) . . . . ?
C18A C17A C23" C25" 18(4) . . . . ?
C18A C17A C23" C26" 142(6) . . . . ?
C19A C15A C16A C17A -174.4(11) . . . . ?
C27A C4A C5A C6A -175.9(14) . . . . ?
C31A C9A C10A C11A -176.0(11) . . . . ?
C35A C11A C12A N1A 3(2) . . . . ?
C35A C11A C12A C7A 179.8(12) . . . . ?
C35A C11A C12A Yb2' 34.9(12) . . . . ?
C35A C36A C37A C38A 6(2) . . . . ?
C35A C36A C37A C41A -171.7(16) . . . . ?
C35A C36A C37A C41" 178(3) . . . . ?
C36A C35A C40A C39A -0.3(19) . . . . ?
C36A C35A C40A Yb2' -98.8(11) . . . . ?
C36A C37A C38A C39A -3(2) . . . . ?
C36A C37A C41A C42A 13(3) . . . . ?
C36A C37A C41A C43A 125(2) . . . . ?
C36A C37A C41A C44A -118(2) . . . . ?
C36A C37A C41" C42" -21(5) . . . . ?
C36A C37A C41" C43" 87(4) . . . . ?
C36A C37A C41" C44" 174(3) . . . . ?
C37A C38A C39A C40A -1(2) . . . . ?
C37A C38A C39A C45A -173.7(14) . . . . ?
C38A C37A C41A C42A -164(2) . . . . ?
C38A C37A C41A C43A -52(3) . . . . ?
C38A C37A C41A C44A 64(3) . . . . ?
C38A C37A C41" C42" 150(4) . . . . ?
C38A C37A C41" C43" -101(4) . . . . ?
C38A C37A C41" C44" -14(5) . . . . ?
C38A C39A C40A C35A 3(2) . . . . ?
C38A C39A C40A Yb2' 75.7(14) . . . . ?
C38A C39A C45A C46A 68.0(19) . . . . ?
C38A C39A C45A C47A -46.7(19) . . . . ?
C38A C39A C45A C48A -162.6(14) . . . . ?
C40A C35A C36A C37A -4.2(19) . . . . ?
C40A C39A C45A C46A -104.1(17) . . . . ?
C40A C39A C45A C47A 141.1(14) . . . . ?
C40A C39A C45A C48A 25(2) . . . . ?
C45A C39A C40A C35A 175.1(12) . . . . ?
C45A C39A C40A Yb2' -112.1(13) . . . . ?
Yb2 O1S C8S C9S -178(4) . . . . ?
Yb2 O1S C11S C10S 150.9(11) . . . . ?
Yb2 N1A C1A C2A -46.7(15) . . . . ?
Yb2 N1A C1A C6A 131.6(10) . . . . ?
Yb2 N1A C12A C7A -112.7(10) . . . . ?
Yb2 N1A C12A C11A 64.0(16) . . . . ?
Yb2 C1A C2A C3A 140.2(12) . . . . ?
Yb2 C1A C2A C13A -42.5(12) . . . . ?
Yb2 C1A C6A C5A -120.6(14) . . . . ?
Yb2 C1A C6A C7A 57.1(16) . . . . ?
Yb2 C2A C3A C4A 92.7(19) . . . . ?
Yb2 C2A C13A C14A 78.3(10) . . . . ?
Yb2 C2A C13A C18A -100.2(10) . . . . ?
Yb2 C13A C14A C15A -103.4(11) . . . . ?
Yb2 C13A C18A C17A 94.6(12) . . . . ?
Yb2 C14A C15A C16A -78.1(12) . . . . ?
Yb2 C14A C15A C19A 97.0(11) . . . . ?
C9S C10S C11S O1S 43(4) . . . . ?
C23A C17A C18A C13A 163.1(18) . . . . ?
C41A C37A C38A C39A 174.4(16) . . . . ?
Yb2' O1S C8S C9S' -178.7(17) . . . . ?
Yb2' O1S C11S C10S -172.9(11) . . . . ?
Yb2' N1A C1A C2A -59.8(18) . . . . ?
Yb2' N1A C1A C6A 118.6(11) . . . . ?
Yb2' N1A C12A C7A -134.3(10) . . . . ?
Yb2' N1A C12A C11A 42.4(15) . . . . ?
Yb2' C11A C12A N1A -31.6(11) . . . . ?
Yb2' C11A C12A C7A 144.9(12) . . . . ?
Yb2' C11A C35A C36A 98.1(12) . . . . ?
Yb2' C11A C35A C40A -85.6(11) . . . . ?
Yb2' C35A C36A C37A -96.6(13) . . . . ?
Yb2' C35A C40A C39A 98.5(12) . . . . ?
C9S' C10S C11S O1S 4(2) . . . . ?
C23" C17A C18A C13A -178.9(18) . . . . ?
C41" C37A C38A C39A -175(3) . . . . ?
N1 C1 C2 C3 175.3(8) . . . . ?
N1 C1 C2 C13 -11.3(15) . . . . ?
N1 C1 C2 Yb1 36.9(8) . . . . ?
N1 C1 C6 C5 -175.8(8) . . . . ?
N1 C1 C6 C7 0.6(10) . . . . ?
C1 N1 C12 C7 -0.9(10) . . . . ?
C1 N1 C12 C11 180.0(9) . . . . ?
C1 N1 C12 Yb1' 130.7(7) . . . . ?
C1 C2 C3 C4 0.2(14) . . . . ?
C1 C2 C13 C14 132.5(10) . . . . ?
C1 C2 C13 C18 -53.0(13) . . . . ?
C1 C2 C13 Yb1 46.6(9) . . . . ?
C1 C6 C7 C8 -174.7(10) . . . . ?
C1 C6 C7 C12 -1.1(10) . . . . ?
C2 C1 C6 C5 1.7(14) . . . . ?
C2 C1 C6 C7 178.1(9) . . . . ?
C2 C3 C4 C5 1.4(15) . . . . ?
C2 C3 C4 C27 -179.1(9) . . . . ?
C2 C13 C14 C15 172.2(9) . . . . ?
C2 C13 C18 C17 -171.3(8) . . . . ?
C3 C2 C13 C14 -54.3(12) . . . . ?
C3 C2 C13 C18 120.3(10) . . . . ?
C3 C2 C13 Yb1 -140.1(8) . . . . ?
C3 C4 C5 C6 -1.5(14) . . . . ?
C3 C4 C27 C28 173.3(13) . . . . ?
C3 C4 C27 C29 -56.1(13) . . . . ?
C3 C4 C27 C30 56.9(13) . . . . ?
C3 C4 C27 C28' 128.5(17) . . . . ?
C3 C4 C27 C29' -122.3(17) . . . . ?
C3 C4 C27 C30' -3(2) . . . . ?
C4 C5 C6 C1 0.0(14) . . . . ?
C4 C5 C6 C7 -175.2(10) . . . . ?
C5 C4 C27 C28 -7.2(17) . . . . ?
C5 C4 C27 C29 123.4(12) . . . . ?
C5 C4 C27 C30 -123.6(11) . . . . ?
C5 C4 C27 C28' -52.0(19) . . . . ?
C5 C4 C27 C29' 57.2(18) . . . . ?
C5 C4 C27 C30' 176.9(17) . . . . ?
C5 C6 C7 C8 0.9(19) . . . . ?
C5 C6 C7 C12 174.5(10) . . . . ?
C6 C1 C2 C3 -1.8(13) . . . . ?
C6 C1 C2 C13 171.7(8) . . . . ?
C6 C1 C2 Yb1 -140.1(9) . . . . ?
C6 C7 C8 C9 174.8(10) . . . . ?
C6 C7 C12 N1 1.3(11) . . . . ?
C6 C7 C12 C11 -179.5(8) . . . . ?
C6 C7 C12 Yb1' -63.6(11) . . . . ?
C7 C8 C9 C10 -0.1(14) . . . . ?
C7 C8 C9 C31 178.2(9) . . . . ?
C8 C7 C12 N1 175.9(8) . . . . ?
C8 C7 C12 C11 -4.9(14) . . . . ?
C8 C7 C12 Yb1' 111.1(10) . . . . ?
C8 C9 C10 C11 1.4(15) . . . . ?
C8 C9 C31 C32 -55.4(15) . . . . ?
C8 C9 C31 C33 59.4(13) . . . . ?
C8 C9 C31 C34 175.6(11) . . . . ?
C9 C10 C11 C12 -4.4(15) . . . . ?
C9 C10 C11 C35 173.1(10) . . . . ?
C9 C10 C11 Yb1' -90.9(14) . . . . ?
C10 C9 C31 C32 122.8(13) . . . . ?
C10 C9 C31 C33 -122.3(12) . . . . ?
C10 C9 C31 C34 -6.1(16) . . . . ?
C10 C11 C12 N1 -175.1(9) . . . . ?
C10 C11 C12 C7 5.9(14) . . . . ?
C10 C11 C12 Yb1' -135.4(8) . . . . ?
C10 C11 C35 C36 -125.5(10) . . . . ?
C10 C11 C35 C40 47.8(13) . . . . ?
C10 C11 C35 Yb1' 137.4(8) . . . . ?
C11 C35 C36 C37 168.6(10) . . . . ?
C11 C35 C40 C39 -170.1(9) . . . . ?
C12 N1 C1 C2 -177.1(9) . . . . ?
C12 N1 C1 C6 0.2(10) . . . . ?
C12 N1 C1 Yb1 -130.2(7) . . . . ?
C12 C7 C8 C9 1.9(14) . . . . ?
C12 C11 C35 C36 51.8(14) . . . . ?
C12 C11 C35 C40 -134.9(10) . . . . ?
C12 C11 C35 Yb1' -45.4(9) . . . . ?
C13 C2 C3 C4 -173.6(8) . . . . ?
C13 C14 C15 C16 0.0(14) . . . . ?
C13 C14 C15 C19 -176.6(9) . . . . ?
C14 C13 C18 C17 3.2(13) . . . . ?
C14 C15 C16 C17 1.7(14) . . . . ?
C14 C15 C19 C20 -50.0(14) . . . . ?
C14 C15 C19 C21 60.5(14) . . . . ?
C14 C15 C19 C22 -168.4(13) . . . . ?
C14 C15 C19 C20' -2(2) . . . . ?
C14 C15 C19 C21' 110.3(15) . . . . ?
C14 C15 C19 C22' -141(2) . . . . ?
C15 C16 C17 C18 -0.9(14) . . . . ?
C15 C16 C17 C23 -176.1(9) . . . . ?
C16 C15 C19 C20 133.5(12) . . . . ?
C16 C15 C19 C21 -115.9(12) . . . . ?
C16 C15 C19 C22 15.1(17) . . . . ?
C16 C15 C19 C20' -178.1(19) . . . . ?
C16 C15 C19 C21' -66.2(16) . . . . ?
C16 C15 C19 C22' 42(2) . . . . ?
C16 C17 C18 C13 -1.6(13) . . . . ?
C16 C17 C23 C24 56.1(11) . . . . ?
C16 C17 C23 C25 -64.5(11) . . . . ?
C16 C17 C23 C26 174.7(8) . . . . ?
C18 C13 C14 C15 -2.5(14) . . . . ?
C18 C17 C23 C24 -118.8(9) . . . . ?
C18 C17 C23 C25 120.6(9) . . . . ?
C18 C17 C23 C26 -0.2(13) . . . . ?
C19 C15 C16 C17 178.3(9) . . . . ?
C23 C17 C18 C13 173.4(8) . . . . ?
C27 C4 C5 C6 179.0(9) . . . . ?
C31 C9 C10 C11 -176.9(10) . . . . ?
C35 C11 C12 N1 7.6(16) . . . . ?
C35 C11 C12 C7 -171.4(9) . . . . ?
C35 C11 C12 Yb1' 47.3(9) . . . . ?
C35 C36 C37 C38 2.4(15) . . . . ?
C35 C36 C37 C41 -173.2(10) . . . . ?
C36 C35 C40 C39 3.5(14) . . . . ?
C36 C37 C38 C39 1.5(15) . . . . ?
C36 C37 C41 C42 -66.3(14) . . . . ?
C36 C37 C41 C43 53.1(14) . . . . ?
C36 C37 C41 C44 173.1(13) . . . . ?
C36 C37 C41 C42' 6(4) . . . . ?
C36 C37 C41 C43' 110(3) . . . . ?
C36 C37 C41 C44' -143(3) . . . . ?
C37 C38 C39 C40 -2.6(15) . . . . ?
C37 C38 C39 C45 -178.0(10) . . . . ?
C38 C37 C41 C42 118.1(12) . . . . ?
C38 C37 C41 C43 -122.4(12) . . . . ?
C38 C37 C41 C44 -2.4(17) . . . . ?
C38 C37 C41 C42' -170(4) . . . . ?
C38 C37 C41 C43' -66(3) . . . . ?
C38 C37 C41 C44' 41(3) . . . . ?
C38 C39 C40 C35 0.1(15) . . . . ?
C38 C39 C45 C46 -45.8(14) . . . . ?
C38 C39 C45 C47 -170.1(10) . . . . ?
C38 C39 C45 C48 69.9(13) . . . . ?
C40 C35 C36 C37 -4.8(15) . . . . ?
C40 C39 C45 C46 139.0(11) . . . . ?
C40 C39 C45 C47 14.8(15) . . . . ?
C40 C39 C45 C48 -105.3(12) . . . . ?
C41 C37 C38 C39 177.2(9) . . . . ?
C45 C39 C40 C35 175.4(9) . . . . ?
Yb1 N1 C1 C2 -46.8(10) . . . . ?
Yb1 N1 C1 C6 130.4(7) . . . . ?
Yb1 N1 C12 C7 -109.6(8) . . . . ?
Yb1 N1 C12 C11 71.3(12) . . . . ?
Yb1 C1 C2 C3 138.4(8) . . . . ?
Yb1 C1 C2 C13 -48.2(9) . . . . ?
Yb1 C1 C6 C5 -114.3(10) . . . . ?
Yb1 C1 C6 C7 62.0(11) . . . . ?
Yb1 C2 C3 C4 88.1(13) . . . . ?
Yb1 C2 C13 C14 85.8(8) . . . . ?
Yb1 C2 C13 C18 -99.7(8) . . . . ?
Yb1 C13 C14 C15 -109.0(9) . . . . ?
Yb1 C13 C18 C17 102.9(8) . . . . ?
Yb1 C1S' C2S' C3S' 93.3(10) . . . . ?
Yb1 C1S' C6S' C5S' -73.8(9) . . . . ?
Yb1 C2S' C3S' C4S' 79.9(9) . . . . ?
Yb1 C3S' C4S' C5S' 52.7(8) . . . . ?
C1S' C2S' C3S' Yb1 -79.9(9) . . . . ?
C1S' C2S' C3S' C4S' 0.0 . . . . ?
C2S' C1S' C6S' Yb1 73.8(9) . . . . ?
C2S' C1S' C6S' C5S' 0.0 . . . . ?
C2S' C1S' C7S' Yb1 -66.8(13) . . . . ?
C2S' C3S' C4S' C5S' 0.0 . . . . ?
C3S' C4S' C5S' C6S' 0.0 . . . . ?
C4S' C5S' C6S' Yb1 -48.8(7) . . . . ?
C4S' C5S' C6S' C1S' 0.0 . . . . ?
C6S' C1S' C2S' Yb1 -93.3(10) . . . . ?
C6S' C1S' C2S' C3S' 0.0 . . . . ?
C6S' C1S' C7S' Yb1 104.1(18) . . . . ?
C7S' C1S' C2S' Yb1 78.1(19) . . . . ?
C7S' C1S' C2S' C3S' 171(2) . . . . ?
C7S' C1S' C6S' Yb1 -97(2) . . . . ?
C7S' C1S' C6S' C5S' -170(3) . . . . ?
Yb1' N1 C1 C2 -71.3(12) . . . . ?
Yb1' N1 C1 C6 105.9(8) . . . . ?
Yb1' N1 C12 C7 -131.6(7) . . . . ?
Yb1' N1 C12 C11 49.3(10) . . . . ?
Yb1' C11 C12 N1 -39.7(8) . . . . ?
Yb1' C11 C12 C7 141.3(9) . . . . ?
Yb1' C11 C35 C36 97.2(9) . . . . ?
Yb1' C11 C35 C40 -89.5(8) . . . . ?
Yb1' C35 C36 C37 -107.0(9) . . . . ?
Yb1' C35 C40 C39 109.7(9) . . . . ?
Yb1' C3S C2S C1S 79.7(6) . . . . ?
Yb1' C3S C4S C5S -49.1(5) . . . . ?
Yb1' C2S C1S C6S 99.1(7) . . . . ?
Yb1' C2S C1S C7S -78.5(14) . . . . ?
Yb1' C1S C6S C5S 79.7(6) . . . . ?
Yb1' C6S C5S C4S 49.1(5) . . . . ?
C3S C2S C1S Yb1' -99.1(7) . . . . ?
C3S C2S C1S C6S 0.0 . . . . ?
C3S C2S C1S C7S -177.6(17) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C2S C1S C6S Yb1' -79.7(6) . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C2S C1S C7S Yb1' 69.9(10) . . . . ?
C1S C6S C5S C4S 0.0 . . . . ?
C6S C1S C7S Yb1' -107.7(11) . . . . ?
C6S C5S C4S C3S 0.0 . . . . ?
C4S C3S C2S Yb1' -79.7(6) . . . . ?
C4S C3S C2S C1S 0.0 . . . . ?
C7S C1S C6S Yb1' 97.9(14) . . . . ?
C7S C1S C6S C5S 177.6(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.211 0.323 0.264 7.2 0.2 ?
2 0.500 0.000 0.000 243.5 46.6 ?
3 0.424 0.553 0.763 11.5 0.0 ?
4 0.576 0.447 0.237 11.5 0.0 ?
5 0.789 0.677 0.736 7.2 0.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 2338917'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H144 N2 Yb2'
_chemical_formula_sum            'C110 H144 N2 Yb2'
_chemical_formula_weight         1840.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.7873(8)
_cell_length_b                   16.3820(8)
_cell_length_c                   21.7459(11)
_cell_angle_alpha                84.709(3)
_cell_angle_beta                 75.878(3)
_cell_angle_gamma                84.718(3)
_cell_volume                     5416.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.2126
_exptl_absorpt_correction_T_min  0.1222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.5748.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49818
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.825
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12871
_reflns_number_total             18999
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.405
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         18999
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C29
 2.5 with sigma of 0.02
 C43"-C41A \\sim C44A-C41A
 with sigma of 0.02
 C29-C02J \\sim C29'-C02J
 with sigma of 0.02
 C27-C29 \\sim C29'-C02J
 with sigma of 0.02
 C29'-C02J \\sim C27-C29
 with sigma of 0.02
 C24'-C23 \\sim C24-C23
 with sigma of 0.02
 C26'-C23 \\sim C26-C23
 with sigma of 0.02
 C25-C23 \\sim C25'-C23
 with sigma of 0.02
 C28-C02J \\sim C28'-C02J
 with sigma of 0.02
 C30-C02J \\sim C30'-C02J
 with sigma of 0.02
 C27-C28 \\sim C28'-C02J
 with sigma of 0.02
 C30'-C02J \\sim C27-C30
 with sigma of 0.02
 C32A-C31A \\sim C31"-C32"
 with sigma of 0.02
 C33A-C31A \\sim C31"-C33"
 with sigma of 0.02
 C34A-C31A \\sim C31"-C34"
 with sigma of 0.02
 C48"-C45A \\sim C48A-C45A
 with sigma of 0.02
 C47A-C45A \\sim C47"-C45A
 with sigma of 0.02
 C46A-C45A \\sim C46"-C45A
 with sigma of 0.02
 C43A-C41A \\sim C42"-C41A
 with sigma of 0.02
 C42A-C41A \\sim C44"-C41A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42") \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43") \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C02J) \\sim Ueq, Uanis(C30') \\sim Ueq, Uanis(C28') \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C25) \\sim Ueq, Uanis(C26') \\sim Ueq, Uanis(C24') \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34") \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C48") \\sim Ueq, Uanis(C46") \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41A) \\sim Ueq, Uanis(C48") \\sim Ueq, Uanis(C46") \\sim Ueq,
Uanis(C47A) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Yb2') = Uanis(Yb2)
Uanis(C43") = Uanis(C44A)
Uanis(C29) = Uanis(C29')
Uanis(Yb1') = Uanis(Yb1)
Uanis(C26') = Uanis(C26)
Uanis(C25) = Uanis(C25')
Uanis(C24) = Uanis(C24')
Uanis(C28) = Uanis(C28')
Uanis(C30) = Uanis(C30')
Uanis(C27) = Uanis(C02J)
Uanis(C31") = Uanis(C31A)
Uanis(C33A) = Uanis(C33")
Uanis(C34") = Uanis(C34A)
Uanis(C32") = Uanis(C32A)
Uanis(C48") = Uanis(C48A)
Uanis(C47A) = Uanis(C47")
Uanis(C46") = Uanis(C46A)
Uanis(C42") = Uanis(C43A)
Uanis(C42A) = Uanis(C44")
4. Others
 Sof(Yb2')=1-FVAR(1)
 Sof(Yb2)=FVAR(1)
 Sof(Yb1')=1-FVAR(2)
 Sof(Yb1)=FVAR(2)
 Sof(C24')=Sof(H24G)=Sof(H24H)=Sof(H24I)=Sof(C25')=Sof(H25G)=Sof(H25H)=
 Sof(H25I)=Sof(C26')=Sof(H26G)=Sof(H26H)=Sof(H26I)=1-FVAR(3)
 Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 Sof(C26)=Sof(H26D)=Sof(H26E)=Sof(H26F)=FVAR(3)
 Sof(C27)=Sof(C28)=Sof(H28G)=Sof(H28H)=Sof(H28I)=Sof(C29)=Sof(H29G)=Sof(H29H)=
 Sof(H29I)=Sof(C30)=Sof(H30G)=Sof(H30H)=Sof(H30I)=1-FVAR(4)
 Sof(C02J)=Sof(C28')=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29')=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30')=Sof(H30D)=Sof(H30E)=Sof(H30F)=FVAR(4)
 Sof(C31")=Sof(C32")=Sof(H32G)=Sof(H32H)=Sof(H32I)=Sof(C33")=Sof(H33G)=
 Sof(H33H)=Sof(H33I)=Sof(C34")=Sof(H34G)=Sof(H34H)=Sof(H34I)=1-FVAR(5)
 Sof(C31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=FVAR(5)
 Sof(C46")=Sof(H46G)=Sof(H46H)=Sof(H46I)=Sof(C47")=Sof(H47G)=Sof(H47H)=
 Sof(H47I)=Sof(C48")=Sof(H48G)=Sof(H48H)=Sof(H48I)=1-FVAR(6)
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=FVAR(6)
 Sof(C42")=Sof(H42G)=Sof(H42H)=Sof(H42I)=Sof(C43")=Sof(H43G)=Sof(H43H)=
 Sof(H43I)=Sof(C44")=Sof(H44G)=Sof(H44H)=Sof(H44I)=1-FVAR(7)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=FVAR(7)
5.a Me refined with riding coordinates:
 C7S(H7SA,H7SB,H7SC), C43"(H43G,H43H,H43I)
5.b Aromatic/amide H refined with riding coordinates:
 C2S(H2S), C3(H3), C3A(H3A), C3S(H3S), C4S(H4S), C5(H5), C5A(H5A), C5S(H5S),
 C6S(H6S), C8(H8), C8A(H8A), C9S(H9S), C10(H10), C10A(H10A), C10S(H10S),
 C11S(H11S), C12S(H12S), C13S(H13S), C14(H14), C14A(H14A), C16(H16), C16A(H16A),
  C18(H18), C18A(H18A), C36(H36), C36A(H36A), C38(H38), C38A(H38A), C40(H40),
 C40A(H40A)
5.c Idealised Me refined as rotating group:
 C14S(H14B,H14C,H14D), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C21(H21A,
 H21B,H21C), C21A(H21D,H21E,H21F), C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F),
 C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C28A(H28A,
 H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C24(H24D,H24E,H24F), C25(H25D,H25E,H25F), C26(H26D,H26E,H26F),
 C28'(H28D,H28E,H28F), C29'(H29D,H29E,H29F), C30'(H30D,H30E,H30F), C32A(H32D,
 H32E,H32F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C42A(H42D,H42E,H42F),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C46A(H46D,H46E,H46F), C47A(H47D,
 H47E,H47F), C48A(H48D,H48E,H48F), C24'(H24G,H24H,H24I), C25'(H25G,H25H,H25I),
 C26'(H26G,H26H,H26I), C28(H28G,H28H,H28I), C29(H29G,H29H,H29I), C30(H30G,H30H,
 H30I), C32"(H32G,H32H,H32I), C33"(H33G,H33H,H33I), C34"(H34G,H34H,H34I),
 C42"(H42G,H42H,H42I), C44"(H44G,H44H,H44I), C46"(H46G,H46H,H46I), C47"(H47G,
 H47H,H47I), C48"(H48G,H48H,H48I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.20279(2) 0.71244(2) 0.83753(2) 0.02956(11) Uani 0.9703(7) 1 d . . P K
.
N1 N 0.1157(3) 0.6010(3) 0.8356(2) 0.0257(13) Uani 1 1 d . . . . .
N1A N 0.3763(3) 0.9100(3) 0.6679(2) 0.0231(12) Uani 1 1 d . . . . .
C1 C 0.0758(4) 0.5826(4) 0.7885(3) 0.0256(15) Uani 1 1 d . . . . .
C1A C 0.3099(4) 0.9715(4) 0.6652(3) 0.0197(14) Uani 1 1 d . . . . .
C1S C 0.1139(5) 0.8766(4) 0.8343(3) 0.0361(17) Uani 1 1 d . . . . .
C2 C 0.0042(4) 0.6260(4) 0.7690(3) 0.0274(15) Uani 1 1 d . . . . .
C2A C 0.2525(4) 0.9816(4) 0.6233(3) 0.0190(13) Uani 1 1 d . . . . .
C2S C 0.1963(5) 0.8891(4) 0.8390(3) 0.0390(18) Uani 1 1 d . . . . .
H2S H 0.2332 0.9195 0.8054 0.047 Uiso 1 1 calc R U . A 2
C3 C -0.0196(5) 0.5982(4) 0.7174(3) 0.0337(17) Uani 1 1 d . . . . .
H3 H -0.0666 0.6279 0.7031 0.040 Uiso 1 1 calc R U . . .
C3A C 0.1879(4) 1.0454(4) 0.6339(3) 0.0260(15) Uani 1 1 d . . . . .
H3A H 0.1483 1.0519 0.6068 0.031 Uiso 1 1 calc R U . . .
C3S C 0.2276(6) 0.8584(5) 0.8918(4) 0.052(2) Uani 1 1 d . . . . .
H3S H 0.2850 0.8684 0.8943 0.063 Uiso 1 1 calc R U . K .
C4 C 0.0214(5) 0.5292(4) 0.6850(3) 0.0325(17) Uani 1 1 d . . . . .
C4A C 0.1756(4) 1.1015(4) 0.6811(3) 0.0239(14) Uani 1 1 d . . . . .
C4S C 0.1748(7) 0.8138(5) 0.9400(4) 0.059(3) Uani 1 1 d . . . . .
H4S H 0.1951 0.7932 0.9765 0.071 Uiso 1 1 calc R U . K .
C5 C 0.0910(4) 0.4861(4) 0.7057(3) 0.0324(17) Uani 1 1 d . . . . .
H5 H 0.1198 0.4388 0.6854 0.039 Uiso 1 1 calc R U . . .
C5A C 0.2347(4) 1.0920(4) 0.7205(3) 0.0258(15) Uani 1 1 d . . . . .
H5A H 0.2302 1.1289 0.7526 0.031 Uiso 1 1 calc R U . . .
C5S C 0.0921(6) 0.7986(5) 0.9357(4) 0.054(2) Uani 1 1 d . . . . .
H5S H 0.0562 0.7665 0.9688 0.065 Uiso 1 1 calc R U . B 2
C6 C 0.1180(4) 0.5127(4) 0.7562(3) 0.0263(15) Uani 1 1 d . . . . .
C6A C 0.3004(4) 1.0277(4) 0.7122(3) 0.0243(14) Uani 1 1 d . . . . .
C6S C 0.0610(5) 0.8297(4) 0.8835(3) 0.0400(19) Uani 1 1 d . . . . .
H6S H 0.0038 0.8194 0.8810 0.048 Uiso 1 1 calc R U . C 2
C7 C 0.1889(4) 0.4849(4) 0.7852(3) 0.0275(15) Uani 1 1 d . . . . .
C7A C 0.3646(4) 1.0006(4) 0.7475(3) 0.0255(15) Uani 1 1 d . . . . .
C7S C 0.0810(5) 0.9092(5) 0.7770(4) 0.050(2) Uani 1 1 d . . . . .
H7SA H 0.0209 0.8941 0.7823 0.075 Uiso 1 1 calc R U . D 2
H7SB H 0.0821 0.9692 0.7722 0.075 Uiso 1 1 calc R U . D 2
H7SC H 0.1186 0.8856 0.7390 0.075 Uiso 1 1 calc R U . D 2
C8 C 0.2561(4) 0.4229(4) 0.7732(3) 0.0291(16) Uani 1 1 d . . . . .
H8 H 0.2580 0.3867 0.7411 0.035 Uiso 1 1 calc R U . . .
C8A C 0.3841(5) 1.0287(4) 0.8005(3) 0.0366(18) Uani 1 1 d . . . . .
H8A H 0.3539 1.0769 0.8187 0.044 Uiso 1 1 calc R U . . .
C8S C 0.2958(6) 0.6649(5) 0.6238(3) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.3197(4) 0.4136(4) 0.8072(3) 0.0242(14) Uani 1 1 d . . . . .
C9A C 0.4485(6) 0.9852(5) 0.8268(3) 0.049(2) Uani 1 1 d . . . . .
C9S C 0.3568(5) 0.7105(4) 0.5814(3) 0.0397(19) Uani 1 1 d . . . . .
H9S H 0.3384 0.7479 0.5503 0.048 Uiso 1 1 calc R U . E 1
C10 C 0.3139(4) 0.4668(4) 0.8547(3) 0.0288(16) Uani 1 1 d . . . . .
H10 H 0.3579 0.4606 0.8781 0.035 Uiso 1 1 calc R U . . .
C10A C 0.4932(5) 0.9157(4) 0.7973(3) 0.0402(19) Uani 1 1 d . . . . .
H10A H 0.5371 0.8864 0.8153 0.048 Uiso 1 1 calc R U . . .
C10S C 0.4438(6) 0.7031(5) 0.5833(4) 0.047(2) Uani 1 1 d . . . . .
H10S H 0.4848 0.7358 0.5546 0.056 Uiso 1 1 calc R U . F 1
C11 C 0.2469(4) 0.5285(4) 0.8698(3) 0.0242(15) Uani 1 1 d . . . . .
C11A C 0.4766(4) 0.8870(4) 0.7429(3) 0.0275(15) Uani 1 1 d . . . . .
C11S C 0.4704(6) 0.6475(5) 0.6276(4) 0.054(2) Uani 1 1 d . . . . .
H11S H 0.5304 0.6411 0.6287 0.065 Uiso 1 1 calc R U . G 1
C12 C 0.1833(4) 0.5391(4) 0.8335(3) 0.0251(15) Uani 1 1 d . . . . .
C12A C 0.4089(4) 0.9299(4) 0.7185(3) 0.0272(15) Uani 1 1 d . . . . .
C12S C 0.4123(7) 0.6019(5) 0.6694(4) 0.059(3) Uani 1 1 d . . . . .
H12S H 0.4312 0.5641 0.6999 0.071 Uiso 1 1 calc R U . H 1
C13 C -0.0521(4) 0.6936(4) 0.8015(3) 0.0285(16) Uani 1 1 d . . . . .
C13A C 0.2607(4) 0.9314(4) 0.5682(3) 0.0228(14) Uani 1 1 d . . . . .
C13S C 0.3248(6) 0.6105(5) 0.6675(3) 0.048(2) Uani 1 1 d . . . . .
H13S H 0.2841 0.5781 0.6970 0.058 Uiso 1 1 calc R U . I 1
C14 C -0.0783(4) 0.7633(4) 0.7666(3) 0.0313(16) Uani 1 1 d . . . . .
H14 H -0.0522 0.7704 0.7223 0.038 Uiso 1 1 calc R U . . .
C14A C 0.1883(4) 0.9012(4) 0.5566(3) 0.0279(15) Uani 1 1 d . . . . .
H14A H 0.1343 0.9063 0.5875 0.033 Uiso 1 1 calc R U . . .
C14S C 0.2024(6) 0.6727(6) 0.6205(4) 0.068(3) Uani 1 1 d . . . . .
H14B H 0.1866 0.7293 0.6062 0.102 Uiso 1 1 calc R U . J 2
H14C H 0.1653 0.6590 0.6628 0.102 Uiso 1 1 calc R U . J 2
H14D H 0.1937 0.6350 0.5905 0.102 Uiso 1 1 calc R U . J 2
C15 C -0.1404(4) 0.8219(4) 0.7941(3) 0.0311(16) Uani 1 1 d . . . . .
C15A C 0.1905(5) 0.8637(4) 0.5015(3) 0.0294(16) Uani 1 1 d . . . . .
C16 C -0.1792(5) 0.8102(4) 0.8578(3) 0.0335(17) Uani 1 1 d . . . . .
H16 H -0.2236 0.8495 0.8769 0.040 Uiso 1 1 calc R U . . .
C16A C 0.2714(5) 0.8605(4) 0.4568(3) 0.0294(16) Uani 1 1 d . . . . .
H16A H 0.2749 0.8362 0.4181 0.035 Uiso 1 1 calc R U . . .
C17 C -0.1550(4) 0.7419(4) 0.8954(3) 0.0333(17) Uani 1 1 d . . . . .
C17A C 0.3458(4) 0.8903(4) 0.4656(3) 0.0251(15) Uani 1 1 d . . . . .
C18 C -0.0902(4) 0.6849(4) 0.8661(3) 0.0304(16) Uani 1 1 d . . . . .
H18 H -0.0718 0.6390 0.8910 0.036 Uiso 1 1 calc R U . . .
C18A C 0.3398(4) 0.9257(4) 0.5229(3) 0.0236(14) Uani 1 1 d . . . . .
H18A H 0.3902 0.9461 0.5309 0.028 Uiso 1 1 calc R U . . .
C19 C -0.1732(5) 0.8970(4) 0.7545(3) 0.0347(17) Uani 1 1 d . . . . .
C19A C 0.1090(5) 0.8354(5) 0.4863(3) 0.0420(19) Uani 1 1 d . . . . .
C20 C -0.1132(5) 0.9072(5) 0.6876(3) 0.050(2) Uani 1 1 d . . . . .
H20A H -0.1122 0.8577 0.6652 0.075 Uiso 1 1 calc R U . . .
H20B H -0.0537 0.9153 0.6909 0.075 Uiso 1 1 calc R U . . .
H20C H -0.1352 0.9549 0.6640 0.075 Uiso 1 1 calc R U . . .
C20A C 0.0339(5) 0.8269(6) 0.5430(4) 0.068(3) Uani 1 1 d . . . . .
H20D H 0.0169 0.8803 0.5611 0.101 Uiso 1 1 calc R U . . .
H20E H 0.0513 0.7871 0.5750 0.101 Uiso 1 1 calc R U . . .
H20F H -0.0159 0.8077 0.5303 0.101 Uiso 1 1 calc R U . . .
C21 C -0.2652(5) 0.8827(4) 0.7495(4) 0.046(2) Uani 1 1 d . . . . .
H21A H -0.2856 0.9270 0.7220 0.069 Uiso 1 1 calc R U . . .
H21B H -0.3049 0.8819 0.7919 0.069 Uiso 1 1 calc R U . . .
H21C H -0.2643 0.8299 0.7314 0.069 Uiso 1 1 calc R U . . .
C21A C 0.0817(7) 0.8986(6) 0.4380(5) 0.085(4) Uani 1 1 d . . . . .
H21D H 0.0312 0.8806 0.4255 0.127 Uiso 1 1 calc R U . . .
H21E H 0.1304 0.9045 0.4005 0.127 Uiso 1 1 calc R U . . .
H21F H 0.0657 0.9516 0.4569 0.127 Uiso 1 1 calc R U . . .
C22 C -0.1739(5) 0.9759(4) 0.7874(3) 0.043(2) Uani 1 1 d . . . . .
H22A H -0.1143 0.9842 0.7902 0.065 Uiso 1 1 calc R U . . .
H22B H -0.2122 0.9712 0.8302 0.065 Uiso 1 1 calc R U . . .
H22C H -0.1956 1.0228 0.7627 0.065 Uiso 1 1 calc R U . . .
C22A C 0.1289(7) 0.7513(7) 0.4580(5) 0.084(3) Uani 1 1 d . . . . .
H22D H 0.1434 0.7098 0.4900 0.126 Uiso 1 1 calc R U . . .
H22E H 0.1786 0.7541 0.4209 0.126 Uiso 1 1 calc R U . . .
H22F H 0.0774 0.7363 0.4451 0.126 Uiso 1 1 calc R U . . .
C23 C -0.2031(5) 0.7288(5) 0.9659(3) 0.042(2) Uani 1 1 d D . . . .
C23A C 0.4302(5) 0.8877(4) 0.4127(3) 0.0308(16) Uani 1 1 d . . . . .
C24A C 0.4106(5) 0.9281(5) 0.3497(3) 0.044(2) Uani 1 1 d . . . . .
H24A H 0.3735 0.8934 0.3346 0.065 Uiso 1 1 calc R U . . .
H24B H 0.4657 0.9338 0.3176 0.065 Uiso 1 1 calc R U . . .
H24C H 0.3801 0.9824 0.3572 0.065 Uiso 1 1 calc R U . . .
C25A C 0.4646(5) 0.7984(4) 0.4019(4) 0.045(2) Uani 1 1 d . . . . .
H25A H 0.4834 0.7733 0.4395 0.068 Uiso 1 1 calc R U . . .
H25B H 0.5144 0.7970 0.3648 0.068 Uiso 1 1 calc R U . . .
H25C H 0.4180 0.7678 0.3945 0.068 Uiso 1 1 calc R U . . .
C26A C 0.5023(5) 0.9332(4) 0.4276(3) 0.0343(17) Uani 1 1 d . . . . .
H26A H 0.4822 0.9911 0.4327 0.052 Uiso 1 1 calc R U . . .
H26B H 0.5547 0.9293 0.3926 0.052 Uiso 1 1 calc R U . . .
H26C H 0.5163 0.9083 0.4670 0.052 Uiso 1 1 calc R U . . .
C27A C 0.0998(4) 1.1688(4) 0.6894(3) 0.0291(16) Uani 1 1 d . . . . .
C28A C 0.1034(6) 1.2277(5) 0.7372(4) 0.057(3) Uani 1 1 d . . . . .
H28A H 0.0979 1.1981 0.7791 0.086 Uiso 1 1 calc R U . . .
H28B H 0.0554 1.2704 0.7391 0.086 Uiso 1 1 calc R U . . .
H28C H 0.1595 1.2531 0.7248 0.086 Uiso 1 1 calc R U . . .
C29A C 0.1020(5) 1.2173(5) 0.6250(3) 0.044(2) Uani 1 1 d . . . . .
H29A H 0.1565 1.2452 0.6111 0.067 Uiso 1 1 calc R U . . .
H29B H 0.0519 1.2582 0.6295 0.067 Uiso 1 1 calc R U . . .
H29C H 0.0991 1.1794 0.5933 0.067 Uiso 1 1 calc R U . . .
C30A C 0.0130(5) 1.1281(5) 0.7094(3) 0.047(2) Uani 1 1 d . . . . .
H30A H 0.0119 1.0873 0.6793 0.071 Uiso 1 1 calc R U . . .
H30B H -0.0355 1.1700 0.7095 0.071 Uiso 1 1 calc R U . . .
H30C H 0.0069 1.1008 0.7521 0.071 Uiso 1 1 calc R U . . .
C31 C 0.3943(4) 0.3453(4) 0.7913(3) 0.0298(16) Uani 1 1 d . . . . .
C32 C 0.4529(5) 0.3654(5) 0.7263(3) 0.0406(19) Uani 1 1 d . . . . .
H32A H 0.4823 0.4154 0.7271 0.061 Uiso 1 1 calc R U . . .
H32B H 0.4175 0.3743 0.6947 0.061 Uiso 1 1 calc R U . . .
H32C H 0.4970 0.3197 0.7150 0.061 Uiso 1 1 calc R U . . .
C33 C 0.4514(5) 0.3362(5) 0.8394(3) 0.042(2) Uani 1 1 d . . . . .
H33A H 0.4990 0.2938 0.8269 0.063 Uiso 1 1 calc R U . . .
H33B H 0.4157 0.3202 0.8817 0.063 Uiso 1 1 calc R U . . .
H33C H 0.4760 0.3887 0.8405 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3568(5) 0.2633(4) 0.7905(4) 0.046(2) Uani 1 1 d . . . . .
H34A H 0.3267 0.2659 0.7559 0.069 Uiso 1 1 calc R U . . .
H34B H 0.3151 0.2512 0.8312 0.069 Uiso 1 1 calc R U . . .
H34C H 0.4044 0.2198 0.7840 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2409(4) 0.5762(4) 0.9272(3) 0.0234(14) Uani 1 1 d . . . . .
C35A C 0.5337(4) 0.8166(4) 0.7144(3) 0.0273(15) Uani 1 1 d . . . . .
C36 C 0.1633(4) 0.5765(4) 0.9754(3) 0.0267(15) Uani 1 1 d . . . . .
H36 H 0.1125 0.5557 0.9683 0.032 Uiso 1 1 calc R U . . .
C36A C 0.5832(4) 0.8261(4) 0.6519(3) 0.0328(17) Uani 1 1 d . . . . .
H36A H 0.5691 0.8717 0.6250 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1606(5) 0.6070(4) 1.0335(3) 0.0321(17) Uani 1 1 d . . . . .
C37A C 0.6529(5) 0.7701(4) 0.6280(3) 0.0390(19) Uani 1 1 d . . . . .
C38 C 0.2345(5) 0.6398(4) 1.0411(3) 0.0358(18) Uani 1 1 d . . . . .
H38 H 0.2322 0.6612 1.0807 0.043 Uiso 1 1 calc R U . . .
C38A C 0.6697(5) 0.7018(4) 0.6678(3) 0.0361(18) Uani 1 1 d . . . . .
H38A H 0.7174 0.6635 0.6524 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3122(5) 0.6436(4) 0.9944(3) 0.0332(17) Uani 1 1 d . . . . .
C39A C 0.6187(5) 0.6877(4) 0.7297(3) 0.0325(17) Uani 1 1 d . . . . .
C40 C 0.3125(4) 0.6097(4) 0.9371(3) 0.0297(16) Uani 1 1 d . . . . .
H40 H 0.3644 0.6100 0.9040 0.036 Uiso 1 1 calc R U . . .
C40A C 0.5515(4) 0.7468(4) 0.7522(3) 0.0277(15) Uani 1 1 d . . . . .
H40A H 0.5170 0.7393 0.7945 0.033 Uiso 1 1 calc R U . . .
C41 C 0.0798(5) 0.6010(4) 1.0896(3) 0.0374(18) Uani 1 1 d . . . . .
C41A C 0.7112(5) 0.7866(5) 0.5609(3) 0.047(2) Uani 1 1 d D U . . .
C42 C 0.0430(5) 0.6873(5) 1.1095(3) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.0884 0.7153 1.1213 0.071 Uiso 1 1 calc R U . . .
H42B H -0.0075 0.6827 1.1459 0.071 Uiso 1 1 calc R U . . .
H42C H 0.0247 0.7190 1.0739 0.071 Uiso 1 1 calc R U . . .
C43 C 0.0077(5) 0.5574(5) 1.0749(3) 0.0394(19) Uani 1 1 d . . . . .
H43A H -0.0086 0.5850 1.0371 0.059 Uiso 1 1 calc R U . . .
H43B H -0.0434 0.5588 1.1111 0.059 Uiso 1 1 calc R U . . .
H43C H 0.0282 0.5002 1.0670 0.059 Uiso 1 1 calc R U . . .
C44 C 0.1085(5) 0.5522(5) 1.1470(3) 0.046(2) Uani 1 1 d . . . . .
H44A H 0.1344 0.4977 1.1346 0.069 Uiso 1 1 calc R U . . .
H44B H 0.0573 0.5462 1.1827 0.069 Uiso 1 1 calc R U . . .
H44C H 0.1517 0.5820 1.1597 0.069 Uiso 1 1 calc R U . . .
C45 C 0.3937(5) 0.6775(5) 1.0034(3) 0.045(2) Uani 1 1 d . . . . .
C45A C 0.6381(5) 0.6139(4) 0.7737(3) 0.0396(19) Uani 1 1 d D . . . .
C46 C 0.3811(7) 0.7197(7) 1.0645(4) 0.088(4) Uani 1 1 d . . . . .
H46A H 0.3356 0.7648 1.0659 0.132 Uiso 1 1 calc R U . . .
H46B H 0.4362 0.7415 1.0661 0.132 Uiso 1 1 calc R U . . .
H46C H 0.3633 0.6799 1.1010 0.132 Uiso 1 1 calc R U . . .
C47 C 0.4661(6) 0.6092(6) 1.0031(5) 0.075(3) Uani 1 1 d . . . . .
H47A H 0.4501 0.5718 1.0413 0.113 Uiso 1 1 calc R U . . .
H47B H 0.5210 0.6331 1.0025 0.113 Uiso 1 1 calc R U . . .
H47C H 0.4738 0.5785 0.9652 0.113 Uiso 1 1 calc R U . . .
C48 C 0.4296(6) 0.7398(7) 0.9485(4) 0.077(3) Uani 1 1 d . . . . .
H48A H 0.4359 0.7155 0.9080 0.116 Uiso 1 1 calc R U . . .
H48B H 0.4869 0.7549 0.9519 0.116 Uiso 1 1 calc R U . . .
H48C H 0.3891 0.7891 0.9504 0.116 Uiso 1 1 calc R U . . .
Yb2 Yb 0.36350(2) 0.76703(2) 0.70095(2) 0.02811(11) Uani 0.9703(7) 1 d . . P K
1
C02J C -0.0103(10) 0.5004(9) 0.6301(8) 0.048(2) Uani 0.38(3) 1 d D U P L 1
C24 C -0.2807(9) 0.7875(8) 0.9861(6) 0.065(4) Uani 0.708(9) 1 d D . P M 1
H24D H -0.3257 0.7783 0.9639 0.098 Uiso 0.708(9) 1 calc R U P M 1
H24E H -0.2633 0.8440 0.9757 0.098 Uiso 0.708(9) 1 calc R U P M 1
H24F H -0.3042 0.7789 1.0321 0.098 Uiso 0.708(9) 1 calc R U P M 1
C25 C -0.1343(8) 0.7366(9) 1.0055(5) 0.067(4) Uani 0.708(9) 1 d D U P M 1
H25D H -0.1620 0.7282 1.0509 0.101 Uiso 0.708(9) 1 calc R U P M 1
H25E H -0.1122 0.7915 0.9965 0.101 Uiso 0.708(9) 1 calc R U P M 1
H25F H -0.0857 0.6949 0.9939 0.101 Uiso 0.708(9) 1 calc R U P M 1
C26 C -0.2301(9) 0.6401(6) 0.9799(6) 0.064(4) Uani 0.708(9) 1 d D . P M 1
H26D H -0.1797 0.6021 0.9633 0.096 Uiso 0.708(9) 1 calc R U P M 1
H26E H -0.2775 0.6332 0.9594 0.096 Uiso 0.708(9) 1 calc R U P M 1
H26F H -0.2503 0.6284 1.0259 0.096 Uiso 0.708(9) 1 calc R U P M 1
C28' C 0.067(2) 0.477(2) 0.5805(17) 0.064(5) Uani 0.38(3) 1 d D U P L 1
H28D H 0.0934 0.5271 0.5583 0.096 Uiso 0.38(3) 1 calc R U P L 1
H28E H 0.0503 0.4453 0.5501 0.096 Uiso 0.38(3) 1 calc R U P L 1
H28F H 0.1101 0.4442 0.6000 0.096 Uiso 0.38(3) 1 calc R U P L 1
C29' C -0.085(3) 0.436(3) 0.656(3) 0.078(6) Uani 0.38(3) 1 d D . P L 1
H29D H -0.0620 0.3883 0.6789 0.117 Uiso 0.38(3) 1 calc R U P L 1
H29E H -0.1034 0.4172 0.6195 0.117 Uiso 0.38(3) 1 calc R U P L 1
H29F H -0.1361 0.4626 0.6841 0.117 Uiso 0.38(3) 1 calc R U P L 1
C30' C -0.040(2) 0.5760(13) 0.5923(12) 0.044(4) Uani 0.38(3) 1 d D U P L 1
H30D H -0.0760 0.6144 0.6217 0.065 Uiso 0.38(3) 1 calc R U P L 1
H30E H -0.0743 0.5594 0.5643 0.065 Uiso 0.38(3) 1 calc R U P L 1
H30F H 0.0115 0.6027 0.5667 0.065 Uiso 0.38(3) 1 calc R U P L 1
C31A C 0.4945(8) 1.0288(8) 0.8738(6) 0.030(3) Uani 0.541(7) 1 d D U P N 1
C32A C 0.5213(14) 0.9511(14) 0.9172(13) 0.044(5) Uani 0.541(7) 1 d D U P N 1
H32D H 0.4695 0.9210 0.9368 0.066 Uiso 0.541(7) 1 calc R U P N 1
H32E H 0.5453 0.9699 0.9506 0.066 Uiso 0.541(7) 1 calc R U P N 1
H32F H 0.5656 0.9149 0.8909 0.066 Uiso 0.541(7) 1 calc R U P N 1
C33A C 0.4245(11) 1.0834(10) 0.9140(8) 0.052(4) Uani 0.541(7) 1 d D U P N 1
H33D H 0.4126 1.1338 0.8885 0.079 Uiso 0.541(7) 1 calc R U P N 1
H33E H 0.4446 1.0976 0.9506 0.079 Uiso 0.541(7) 1 calc R U P N 1
H33F H 0.3708 1.0544 0.9289 0.079 Uiso 0.541(7) 1 calc R U P N 1
C34A C 0.5720(10) 1.0825(9) 0.8395(7) 0.051(3) Uani 0.541(7) 1 d D . P N 1
H34D H 0.6186 1.0481 0.8135 0.077 Uiso 0.541(7) 1 calc R U P N 1
H34E H 0.5949 1.1064 0.8713 0.077 Uiso 0.541(7) 1 calc R U P N 1
H34F H 0.5508 1.1268 0.8122 0.077 Uiso 0.541(7) 1 calc R U P N 1
C42A C 0.7439(8) 0.8766(6) 0.5563(5) 0.059(3) Uani 0.792(9) 1 d D U P O 1
H42D H 0.7874 0.8859 0.5161 0.088 Uiso 0.792(9) 1 calc R U P O 1
H42E H 0.7704 0.8820 0.5919 0.088 Uiso 0.792(9) 1 calc R U P O 1
H42F H 0.6940 0.9173 0.5580 0.088 Uiso 0.792(9) 1 calc R U P O 1
C43A C 0.6652(8) 0.7851(8) 0.5107(5) 0.057(3) Uani 0.792(9) 1 d D . P O 1
H43D H 0.6137 0.8243 0.5183 0.086 Uiso 0.792(9) 1 calc R U P O 1
H43E H 0.6466 0.7297 0.5104 0.086 Uiso 0.792(9) 1 calc R U P O 1
H43F H 0.7043 0.8001 0.4696 0.086 Uiso 0.792(9) 1 calc R U P O 1
C44A C 0.7983(7) 0.7346(7) 0.5512(5) 0.056(3) Uani 0.792(9) 1 d D . P O 1
H44D H 0.7886 0.6778 0.5456 0.084 Uiso 0.792(9) 1 calc R U P O 1
H44E H 0.8226 0.7358 0.5884 0.084 Uiso 0.792(9) 1 calc R U P O 1
H44F H 0.8394 0.7568 0.5133 0.084 Uiso 0.792(9) 1 calc R U P O 1
C46A C 0.6625(7) 0.6476(6) 0.8327(4) 0.046(3) Uani 0.765(8) 1 d D . P P 1
H46D H 0.6673 0.6021 0.8645 0.068 Uiso 0.765(8) 1 calc R U P P 1
H46E H 0.6167 0.6887 0.8514 0.068 Uiso 0.765(8) 1 calc R U P P 1
H46F H 0.7186 0.6729 0.8186 0.068 Uiso 0.765(8) 1 calc R U P P 1
C47A C 0.5553(7) 0.5677(7) 0.7988(5) 0.050(3) Uani 0.765(8) 1 d D U P P 1
H47D H 0.5406 0.5433 0.7636 0.075 Uiso 0.765(8) 1 calc R U P P 1
H47E H 0.5068 0.6061 0.8181 0.075 Uiso 0.765(8) 1 calc R U P P 1
H47F H 0.5655 0.5242 0.8308 0.075 Uiso 0.765(8) 1 calc R U P P 1
C48A C 0.7160(8) 0.5570(6) 0.7442(5) 0.054(3) Uani 0.765(8) 1 d D . P P 1
H48D H 0.7282 0.5148 0.7765 0.081 Uiso 0.765(8) 1 calc R U P P 1
H48E H 0.7674 0.5888 0.7278 0.081 Uiso 0.765(8) 1 calc R U P P 1
H48F H 0.7028 0.5307 0.7093 0.081 Uiso 0.765(8) 1 calc R U P P 1
Yb1' Yb 0.1283(7) 0.7407(6) 0.8078(4) 0.02956(11) Uani 0.0297(7) 1 d . . P K 2
Yb2' Yb 0.2965(7) 0.7902(6) 0.6685(4) 0.02811(11) Uani 0.0297(7) 1 d . . P K 2
C24' C -0.3017(12) 0.737(2) 0.9720(15) 0.065(4) Uani 0.292(9) 1 d D U P M 2
H24G H -0.3197 0.6873 0.9585 0.098 Uiso 0.292(9) 1 calc R U P M 2
H24H H -0.3166 0.7848 0.9450 0.098 Uiso 0.292(9) 1 calc R U P M 2
H24I H -0.3320 0.7444 1.0163 0.098 Uiso 0.292(9) 1 calc R U P M 2
C25' C -0.183(2) 0.8028(16) 0.9997(12) 0.067(4) Uani 0.292(9) 1 d D . P M 2
H25G H -0.2118 0.7968 1.0451 0.101 Uiso 0.292(9) 1 calc R U P M 2
H25H H -0.2057 0.8543 0.9807 0.101 Uiso 0.292(9) 1 calc R U P M 2
H25I H -0.1198 0.8035 0.9943 0.101 Uiso 0.292(9) 1 calc R U P M 2
C26' C -0.173(2) 0.6541(16) 1.0023(13) 0.064(4) Uani 0.292(9) 1 d D U P M 2
H26G H -0.2030 0.6554 1.0473 0.096 Uiso 0.292(9) 1 calc R U P M 2
H26H H -0.1095 0.6536 0.9978 0.096 Uiso 0.292(9) 1 calc R U P M 2
H26I H -0.1863 0.6046 0.9855 0.096 Uiso 0.292(9) 1 calc R U P M 2
C27 C -0.0115(7) 0.5000(7) 0.6303(6) 0.048(2) Uani 0.62(3) 1 d D . P L 2
C28 C 0.0483(13) 0.4485(14) 0.5852(10) 0.064(5) Uani 0.62(3) 1 d D . P L 2
H28G H 0.0698 0.3998 0.6082 0.096 Uiso 0.62(3) 1 calc R U P L 2
H28H H 0.0978 0.4797 0.5620 0.096 Uiso 0.62(3) 1 calc R U P L 2
H28I H 0.0174 0.4314 0.5551 0.096 Uiso 0.62(3) 1 calc R U P L 2
C29 C -0.0700(17) 0.4237(17) 0.664(2) 0.078(6) Uani 0.62(3) 1 d D U P L 2
H29G H -0.0337 0.3825 0.6839 0.117 Uiso 0.62(3) 1 calc R U P L 2
H29H H -0.0915 0.3987 0.6324 0.117 Uiso 0.62(3) 1 calc R U P L 2
H29I H -0.1198 0.4443 0.6970 0.117 Uiso 0.62(3) 1 calc R U P L 2
C30 C -0.0817(12) 0.5571(10) 0.6078(8) 0.044(4) Uani 0.62(3) 1 d D . P L 2
H30G H -0.1338 0.5627 0.6429 0.065 Uiso 0.62(3) 1 calc R U P L 2
H30H H -0.0971 0.5340 0.5723 0.065 Uiso 0.62(3) 1 calc R U P L 2
H30I H -0.0592 0.6112 0.5938 0.065 Uiso 0.62(3) 1 calc R U P L 2
C31" C 0.4544(9) 1.0026(9) 0.8940(7) 0.030(3) Uani 0.459(7) 1 d D . P N 2
C32" C 0.5460(16) 0.9662(18) 0.9081(16) 0.044(5) Uani 0.459(7) 1 d D . P N 2
H32G H 0.5939 0.9829 0.8725 0.066 Uiso 0.459(7) 1 calc R U P N 2
H32H H 0.5472 0.9061 0.9132 0.066 Uiso 0.459(7) 1 calc R U P N 2
H32I H 0.5529 0.9873 0.9471 0.066 Uiso 0.459(7) 1 calc R U P N 2
C33" C 0.4697(14) 1.0930(10) 0.8882(10) 0.052(4) Uani 0.459(7) 1 d D . P N 2
H33G H 0.4847 1.1074 0.9268 0.079 Uiso 0.459(7) 1 calc R U P N 2
H33H H 0.4164 1.1255 0.8827 0.079 Uiso 0.459(7) 1 calc R U P N 2
H33I H 0.5180 1.1046 0.8513 0.079 Uiso 0.459(7) 1 calc R U P N 2
C34" C 0.3691(11) 0.9900(11) 0.9489(7) 0.051(3) Uani 0.459(7) 1 d D U P N 2
H34G H 0.3635 0.9312 0.9602 0.077 Uiso 0.459(7) 1 calc R U P N 2
H34H H 0.3177 1.0140 0.9342 0.077 Uiso 0.459(7) 1 calc R U P N 2
H34I H 0.3734 1.0172 0.9862 0.077 Uiso 0.459(7) 1 calc R U P N 2
C42" C 0.669(3) 0.837(3) 0.5167(17) 0.057(3) Uani 0.208(9) 1 d D U P O 2
H42G H 0.7048 0.8325 0.4733 0.086 Uiso 0.208(9) 1 calc R U P O 2
H42H H 0.6630 0.8944 0.5273 0.086 Uiso 0.208(9) 1 calc R U P O 2
H42I H 0.6110 0.8180 0.5198 0.086 Uiso 0.208(9) 1 calc R U P O 2
C43" C 0.719(3) 0.7006(15) 0.5305(16) 0.056(3) Uani 0.208(9) 1 d D U P O 2
H43G H 0.7472 0.6585 0.5556 0.084 Uiso 0.208(9) 1 calc R U P O 2
H43H H 0.6607 0.6851 0.5306 0.084 Uiso 0.208(9) 1 calc R U P O 2
H43I H 0.7546 0.7053 0.4868 0.084 Uiso 0.208(9) 1 calc R U P O 2
C44" C 0.8091(15) 0.789(3) 0.560(2) 0.059(3) Uani 0.208(9) 1 d D . P O 2
H44G H 0.8440 0.7882 0.5160 0.088 Uiso 0.208(9) 1 calc R U P O 2
H44H H 0.8275 0.7412 0.5853 0.088 Uiso 0.208(9) 1 calc R U P O 2
H44I H 0.8179 0.8395 0.5779 0.088 Uiso 0.208(9) 1 calc R U P O 2
C46" C 0.7299(15) 0.622(2) 0.7857(15) 0.046(3) Uani 0.235(8) 1 d D U P P 2
H46G H 0.7469 0.5725 0.8101 0.068 Uiso 0.235(8) 1 calc R U P P 2
H46H H 0.7280 0.6702 0.8096 0.068 Uiso 0.235(8) 1 calc R U P P 2
H46I H 0.7728 0.6282 0.7448 0.068 Uiso 0.235(8) 1 calc R U P P 2
C47" C 0.5640(19) 0.591(2) 0.8286(13) 0.050(3) Uani 0.235(8) 1 d D . P P 2
H47G H 0.5805 0.5389 0.8501 0.075 Uiso 0.235(8) 1 calc R U P P 2
H47H H 0.5120 0.5848 0.8129 0.075 Uiso 0.235(8) 1 calc R U P P 2
H47I H 0.5512 0.6341 0.8585 0.075 Uiso 0.235(8) 1 calc R U P P 2
C48" C 0.651(3) 0.5391(15) 0.7311(13) 0.054(3) Uani 0.235(8) 1 d D U P P 2
H48G H 0.6962 0.5498 0.6922 0.081 Uiso 0.235(8) 1 calc R U P P 2
H48H H 0.5956 0.5317 0.7201 0.081 Uiso 0.235(8) 1 calc R U P P 2
H48I H 0.6688 0.4891 0.7546 0.081 Uiso 0.235(8) 1 calc R U P P 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.393(6) . ?
Yb1 C1S 2.919(7) . ?
Yb1 C2S 2.889(7) . ?
Yb1 C3S 2.861(8) . ?
Yb1 C4S 2.825(8) . ?
Yb1 C5S 2.808(7) . ?
Yb1 C6S 2.859(7) . ?
Yb1 C11 3.085(6) . ?
Yb1 C12 2.896(6) . ?
Yb1 C35 2.944(5) . ?
Yb1 Yb2 3.5085(4) . ?
Yb1 Yb1' 1.494(10) . ?
N1 C1 1.395(8) . ?
N1 C12 1.398(7) . ?
N1 Yb1' 2.326(11) . ?
N1A C1A 1.393(7) . ?
N1A C12A 1.399(8) . ?
N1A Yb2 2.398(5) . ?
N1A Yb2' 2.426(11) . ?
C1 C2 1.412(8) . ?
C1 C6 1.423(9) . ?
C1 Yb1' 2.888(12) . ?
C1A C2A 1.424(8) . ?
C1A C6A 1.410(8) . ?
C1A Yb2' 2.991(11) . ?
C1S C2S 1.365(10) . ?
C1S C6S 1.400(10) . ?
C1S C7S 1.500(9) . ?
C1S Yb1' 2.328(12) . ?
C2 C3 1.391(9) . ?
C2 C13 1.473(9) . ?
C2 Yb1' 3.139(13) . ?
C2A C3A 1.386(8) . ?
C2A C13A 1.489(8) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.393(10) . ?
C2S Yb1' 2.943(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(9) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.406(8) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.369(12) . ?
C4 C5 1.396(9) . ?
C4 C02J 1.53(2) . ?
C4 C27 1.538(15) . ?
C4A C5A 1.403(8) . ?
C4A C27A 1.539(8) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.378(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(9) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.400(8) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.380(10) . ?
C5S Yb1' 2.928(12) . ?
C6 C7 1.434(9) . ?
C6A C7A 1.431(8) . ?
C6S H6S 0.9500 . ?
C6S Yb1' 2.296(12) . ?
C7 C8 1.393(8) . ?
C7 C12 1.417(9) . ?
C7A C8A 1.392(8) . ?
C7A C12A 1.413(8) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S Yb1' 2.855(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.393(9) . ?
C8S C9S 1.381(10) . ?
C8S C13S 1.375(10) . ?
C8S C14S 1.487(12) . ?
C8S Yb2 2.912(8) . ?
C8S Yb2' 2.353(12) . ?
C9 C10 1.393(9) . ?
C9 C31 1.545(8) . ?
C9A C10A 1.404(10) . ?
C9A C31A 1.636(15) . ?
C9A C31" 1.541(15) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.378(11) . ?
C9S Yb2 2.867(7) . ?
C9S Yb2' 2.354(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.403(9) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.377(11) . ?
C10S Yb2 2.813(7) . ?
C10S Yb2' 2.941(12) . ?
C11 C12 1.413(8) . ?
C11 C35 1.512(8) . ?
C11A C12A 1.410(8) . ?
C11A C35A 1.481(9) . ?
C11A Yb2 3.107(7) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.348(12) . ?
C11S Yb2 2.808(8) . ?
C12A Yb2 2.908(7) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.385(12) . ?
C12S Yb2 2.843(7) . ?
C13 C14 1.399(8) . ?
C13 C18 1.387(9) . ?
C13 Yb1' 3.056(13) . ?
C13A C14A 1.372(9) . ?
C13A C18A 1.390(8) . ?
C13A Yb2' 3.141(10) . ?
C13S H13S 0.9500 . ?
C13S Yb2 2.886(8) . ?
C13S Yb2' 2.938(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(9) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.387(8) . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C14S Yb2' 2.942(14) . ?
C15 C16 1.375(9) . ?
C15 C19 1.558(8) . ?
C15A C16A 1.404(9) . ?
C15A C19A 1.526(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(8) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.374(9) . ?
C17 C18 1.393(9) . ?
C17 C23 1.541(9) . ?
C17A C18A 1.401(8) . ?
C17A C23A 1.533(9) . ?
C18 H18 0.9500 . ?
C18A H18A 0.9500 . ?
C19 C20 1.534(9) . ?
C19 C21 1.523(10) . ?
C19 C22 1.531(10) . ?
C19A C20A 1.495(11) . ?
C19A C21A 1.515(10) . ?
C19A C22A 1.535(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C24 1.489(12) . ?
C23 C25 1.561(13) . ?
C23 C26 1.536(12) . ?
C23 C24' 1.524(19) . ?
C23 C25' 1.57(2) . ?
C23 C26' 1.500(18) . ?
C23A C24A 1.553(8) . ?
C23A C25A 1.532(9) . ?
C23A C26A 1.528(10) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.497(9) . ?
C27A C29A 1.541(8) . ?
C27A C30A 1.528(10) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31 C32 1.516(9) . ?
C31 C33 1.527(9) . ?
C31 C34 1.522(10) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.405(9) . ?
C35 C40 1.370(9) . ?
C35A C36A 1.396(9) . ?
C35A C40A 1.394(8) . ?
C35A Yb2 2.965(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(8) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.395(9) . ?
C37 C38 1.381(10) . ?
C37 C41 1.538(10) . ?
C37A C38A 1.397(8) . ?
C37A C41A 1.537(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(10) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.400(9) . ?
C39 C40 1.409(9) . ?
C39 C45 1.510(11) . ?
C39A C40A 1.396(9) . ?
C39A C45A 1.528(8) . ?
C40 H40 0.9500 . ?
C40A H40A 0.9500 . ?
C41 C42 1.538(10) . ?
C41 C43 1.509(10) . ?
C41 C44 1.557(8) . ?
C41A C42A 1.593(13) . ?
C41A C43A 1.456(11) . ?
C41A C44A 1.529(11) . ?
C41A C42" 1.45(2) . ?
C41A C43" 1.59(2) . ?
C41A C44" 1.54(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.515(11) . ?
C45 C47 1.524(11) . ?
C45 C48 1.531(11) . ?
C45A C46A 1.584(11) . ?
C45A C47A 1.529(12) . ?
C45A C48A 1.519(11) . ?
C45A C46" 1.553(19) . ?
C45A C47" 1.500(19) . ?
C45A C48" 1.572(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C02J C28' 1.466(17) . ?
C02J C29' 1.625(19) . ?
C02J C30' 1.523(16) . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31A C32A 1.601(16) . ?
C31A C33A 1.508(14) . ?
C31A C34A 1.568(16) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
Yb1' Yb2' 3.591(14) . ?
C24' H24G 0.9800 . ?
C24' H24H 0.9800 . ?
C24' H24I 0.9800 . ?
C25' H25G 0.9800 . ?
C25' H25H 0.9800 . ?
C25' H25I 0.9800 . ?
C26' H26G 0.9800 . ?
C26' H26H 0.9800 . ?
C26' H26I 0.9800 . ?
C27 C28 1.454(14) . ?
C27 C29 1.634(15) . ?
C27 C30 1.526(13) . ?
C28 H28G 0.9800 . ?
C28 H28H 0.9800 . ?
C28 H28I 0.9800 . ?
C29 H29G 0.9800 . ?
C29 H29H 0.9800 . ?
C29 H29I 0.9800 . ?
C30 H30G 0.9800 . ?
C30 H30H 0.9800 . ?
C30 H30I 0.9800 . ?
C31" C32" 1.602(17) . ?
C31" C33" 1.511(16) . ?
C31" C34" 1.580(17) . ?
C32" H32G 0.9800 . ?
C32" H32H 0.9800 . ?
C32" H32I 0.9800 . ?
C33" H33G 0.9800 . ?
C33" H33H 0.9800 . ?
C33" H33I 0.9800 . ?
C34" H34G 0.9800 . ?
C34" H34H 0.9800 . ?
C34" H34I 0.9800 . ?
C42" H42G 0.9800 . ?
C42" H42H 0.9800 . ?
C42" H42I 0.9800 . ?
C43" H43G 0.9800 . ?
C43" H43H 0.9800 . ?
C43" H43I 0.9800 . ?
C44" H44G 0.9800 . ?
C44" H44H 0.9800 . ?
C44" H44I 0.9800 . ?
C46" H46G 0.9800 . ?
C46" H46H 0.9800 . ?
C46" H46I 0.9800 . ?
C47" H47G 0.9800 . ?
C47" H47H 0.9800 . ?
C47" H47I 0.9800 . ?
C48" H48G 0.9800 . ?
C48" H48H 0.9800 . ?
C48" H48I 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 Yb1 C1S 115.79(19) . . ?
N1 Yb1 C2S 142.93(19) . . ?
N1 Yb1 C3S 150.0(2) . . ?
N1 Yb1 C4S 123.9(3) . . ?
N1 Yb1 C5S 100.4(2) . . ?
N1 Yb1 C6S 96.9(2) . . ?
N1 Yb1 C11 53.16(16) . . ?
N1 Yb1 C12 28.69(17) . . ?
N1 Yb1 C35 70.39(17) . . ?
N1 Yb1 Yb2 118.99(12) . . ?
C1S Yb1 C11 163.25(19) . . ?
C1S Yb1 C35 141.46(18) . . ?
C1S Yb1 Yb2 91.15(14) . . ?
C2S Yb1 C1S 27.2(2) . . ?
C2S Yb1 C11 160.21(19) . . ?
C2S Yb1 C12 171.56(19) . . ?
C2S Yb1 C35 133.02(19) . . ?
C2S Yb1 Yb2 77.46(15) . . ?
C3S Yb1 C1S 49.3(2) . . ?
C3S Yb1 C2S 28.0(2) . . ?
C3S Yb1 C11 132.50(19) . . ?
C3S Yb1 C12 156.7(2) . . ?
C3S Yb1 C35 105.1(2) . . ?
C3S Yb1 Yb2 89.39(19) . . ?
C4S Yb1 C1S 57.8(2) . . ?
C4S Yb1 C2S 49.2(2) . . ?
C4S Yb1 C3S 27.8(2) . . ?
C4S Yb1 C6S 49.8(2) . . ?
C4S Yb1 C11 115.29(19) . . ?
C4S Yb1 C12 131.9(2) . . ?
C4S Yb1 C35 86.4(2) . . ?
C4S Yb1 Yb2 116.8(2) . . ?
C5S Yb1 C1S 49.7(2) . . ?
C5S Yb1 C2S 57.5(2) . . ?
C5S Yb1 C3S 49.7(3) . . ?
C5S Yb1 C4S 28.3(3) . . ?
C5S Yb1 C6S 28.2(2) . . ?
C5S Yb1 C11 116.3(2) . . ?
C5S Yb1 C12 118.9(2) . . ?
C5S Yb1 C35 92.1(2) . . ?
C5S Yb1 Yb2 134.87(18) . . ?
C6S Yb1 C1S 28.0(2) . . ?
C6S Yb1 C2S 48.8(2) . . ?
C6S Yb1 C3S 57.8(2) . . ?
C6S Yb1 C11 135.30(19) . . ?
C6S Yb1 C12 124.0(2) . . ?
C6S Yb1 C35 117.58(18) . . ?
C6S Yb1 Yb2 119.04(15) . . ?
C11 Yb1 Yb2 105.25(11) . . ?
C12 Yb1 C1S 144.4(2) . . ?
C12 Yb1 C11 27.08(17) . . ?
C12 Yb1 C35 52.15(17) . . ?
C12 Yb1 Yb2 106.04(12) . . ?
C35 Yb1 C11 28.92(16) . . ?
C35 Yb1 Yb2 120.16(12) . . ?
Yb1' Yb1 N1 69.1(4) . . ?
Yb1' Yb1 C1S 52.3(4) . . ?
Yb1' Yb1 C2S 77.2(4) . . ?
Yb1' Yb1 C3S 101.5(4) . . ?
Yb1' Yb1 C4S 102.7(4) . . ?
Yb1' Yb1 C5S 79.4(4) . . ?
Yb1' Yb1 C6S 53.1(4) . . ?
Yb1' Yb1 C11 121.6(4) . . ?
Yb1' Yb1 C12 94.8(4) . . ?
Yb1' Yb1 C35 136.2(4) . . ?
C1 N1 Yb1 129.6(4) . . ?
C1 N1 C12 103.3(5) . . ?
C1 N1 Yb1' 98.7(4) . . ?
C12 N1 Yb1 96.1(4) . . ?
C12 N1 Yb1' 127.7(5) . . ?
Yb1' N1 Yb1 36.9(3) . . ?
C1A N1A C12A 103.3(5) . . ?
C1A N1A Yb2 128.6(4) . . ?
C1A N1A Yb2' 99.6(4) . . ?
C12A N1A Yb2 96.4(3) . . ?
C12A N1A Yb2' 124.8(4) . . ?
N1 C1 C2 128.0(6) . . ?
N1 C1 C6 112.6(5) . . ?
N1 C1 Yb1' 52.8(3) . . ?
C2 C1 C6 119.3(6) . . ?
C2 C1 Yb1' 86.6(4) . . ?
C6 C1 Yb1' 135.3(5) . . ?
N1A C1A C2A 128.3(5) . . ?
N1A C1A C6A 112.6(5) . . ?
N1A C1A Yb2' 53.1(4) . . ?
C2A C1A Yb2' 87.8(4) . . ?
C6A C1A C2A 119.1(5) . . ?
C6A C1A Yb2' 134.1(4) . . ?
C2S C1S Yb1 75.2(4) . . ?
C2S C1S C6S 118.4(7) . . ?
C2S C1S C7S 121.4(7) . . ?
C2S C1S Yb1' 102.6(5) . . ?
C6S C1S Yb1 73.6(4) . . ?
C6S C1S C7S 120.2(7) . . ?
C6S C1S Yb1' 71.2(5) . . ?
C7S C1S Yb1 119.8(5) . . ?
C7S C1S Yb1' 94.0(5) . . ?
Yb1' C1S Yb1 30.5(3) . . ?
C1 C2 C13 125.9(6) . . ?
C1 C2 Yb1' 66.7(4) . . ?
C3 C2 C1 116.9(6) . . ?
C3 C2 C13 117.0(6) . . ?
C3 C2 Yb1' 143.8(5) . . ?
C13 C2 Yb1' 73.1(4) . . ?
C1A C2A C13A 124.3(5) . . ?
C3A C2A C1A 116.4(5) . . ?
C3A C2A C13A 119.2(5) . . ?
Yb1 C2S H2S 119.2 . . ?
Yb1 C2S Yb1' 29.67(19) . . ?
C1S C2S Yb1 77.7(4) . . ?
C1S C2S H2S 119.1 . . ?
C1S C2S C3S 121.8(8) . . ?
C1S C2S Yb1' 50.5(4) . . ?
C3S C2S Yb1 74.9(4) . . ?
C3S C2S H2S 119.1 . . ?
C3S C2S Yb1' 100.7(5) . . ?
Yb1' C2S H2S 117.6 . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C4 124.5(6) . . ?
C4 C3 H3 117.8 . . ?
C2A C3A H3A 117.1 . . ?
C2A C3A C4A 125.8(6) . . ?
C4A C3A H3A 117.1 . . ?
Yb1 C3S H3S 118.8 . . ?
C2S C3S Yb1 77.1(5) . . ?
C2S C3S H3S 120.4 . . ?
C4S C3S Yb1 74.6(5) . . ?
C4S C3S C2S 119.1(8) . . ?
C4S C3S H3S 120.4 . . ?
C3 C4 C02J 121.6(7) . . ?
C3 C4 C27 121.3(6) . . ?
C5 C4 C3 117.8(6) . . ?
C5 C4 C02J 120.6(7) . . ?
C5 C4 C27 120.9(6) . . ?
C3A C4A C27A 121.1(5) . . ?
C5A C4A C3A 116.8(5) . . ?
C5A C4A C27A 122.1(6) . . ?
Yb1 C4S H4S 118.3 . . ?
C3S C4S Yb1 77.5(5) . . ?
C3S C4S H4S 119.9 . . ?
C3S C4S C5S 120.2(7) . . ?
C5S C4S Yb1 75.1(5) . . ?
C5S C4S H4S 119.9 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A C4A 119.4(6) . . ?
C6A C5A H5A 120.3 . . ?
Yb1 C5S H5S 116.3 . . ?
Yb1 C5S Yb1' 30.1(2) . . ?
C4S C5S Yb1 76.6(5) . . ?
C4S C5S H5S 119.8 . . ?
C4S C5S C6S 120.4(8) . . ?
C4S C5S Yb1' 101.4(6) . . ?
C6S C5S Yb1 78.0(4) . . ?
C6S C5S H5S 119.8 . . ?
C6S C5S Yb1' 49.9(4) . . ?
Yb1' C5S H5S 116.7 . . ?
C1 C6 C7 105.7(5) . . ?
C5 C6 C1 121.9(6) . . ?
C5 C6 C7 132.3(6) . . ?
C1A C6A C7A 106.2(5) . . ?
C5A C6A C1A 122.4(6) . . ?
C5A C6A C7A 131.3(6) . . ?
Yb1 C6S H6S 118.7 . . ?
C1S C6S Yb1 78.4(4) . . ?
C1S C6S H6S 120.0 . . ?
C1S C6S Yb1' 73.6(5) . . ?
C5S C6S Yb1 73.8(4) . . ?
C5S C6S C1S 120.0(8) . . ?
C5S C6S H6S 120.0 . . ?
C5S C6S Yb1' 102.7(5) . . ?
Yb1' C6S Yb1 31.3(3) . . ?
Yb1' C6S H6S 93.6 . . ?
C8 C7 C6 133.7(6) . . ?
C8 C7 C12 121.0(6) . . ?
C12 C7 C6 105.2(5) . . ?
C8A C7A C6A 132.8(6) . . ?
C8A C7A C12A 122.2(6) . . ?
C12A C7A C6A 105.0(5) . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
C1S C7S Yb1' 54.4(4) . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
Yb1' C7S H7SA 88.0 . . ?
Yb1' C7S H7SB 160.4 . . ?
Yb1' C7S H7SC 71.0 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.6 . . ?
C7A C8A H8A 120.4 . . ?
C7A C8A C9A 119.2(6) . . ?
C9A C8A H8A 120.4 . . ?
C9S C8S C14S 120.8(7) . . ?
C9S C8S Yb2 74.3(4) . . ?
C9S C8S Yb2' 73.0(5) . . ?
C13S C8S C9S 117.9(8) . . ?
C13S C8S C14S 121.3(8) . . ?
C13S C8S Yb2 75.2(4) . . ?
C13S C8S Yb2' 100.7(5) . . ?
C14S C8S Yb2 122.2(5) . . ?
C14S C8S Yb2' 97.4(6) . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 C31 119.2(6) . . ?
C10 C9 C31 122.7(6) . . ?
C8A C9A C10A 118.4(6) . . ?
C8A C9A C31A 120.5(7) . . ?
C8A C9A C31" 119.0(7) . . ?
C10A C9A C31A 117.9(7) . . ?
C10A C9A C31" 121.2(7) . . ?
C8S C9S H9S 119.3 . . ?
C8S C9S Yb2 78.0(4) . . ?
C8S C9S Yb2' 72.9(5) . . ?
C10S C9S C8S 121.4(7) . . ?
C10S C9S H9S 119.3 . . ?
C10S C9S Yb2 73.8(4) . . ?
C10S C9S Yb2' 100.7(5) . . ?
Yb2 C9S H9S 119.8 . . ?
C9 C10 H10 118.2 . . ?
C9 C10 C11 123.6(6) . . ?
C11 C10 H10 118.2 . . ?
C9A C10A H10A 118.1 . . ?
C11A C10A C9A 123.8(6) . . ?
C11A C10A H10A 118.1 . . ?
C9S C10S H10S 120.5 . . ?
C9S C10S Yb2 78.1(4) . . ?
C9S C10S Yb2' 51.9(4) . . ?
C11S C10S C9S 119.0(8) . . ?
C11S C10S H10S 120.5 . . ?
C11S C10S Yb2 75.6(5) . . ?
C11S C10S Yb2' 98.9(6) . . ?
Yb2 C10S H10S 116.6 . . ?
C10 C11 Yb1 141.1(4) . . ?
C10 C11 C12 117.8(6) . . ?
C10 C11 C35 119.2(5) . . ?
C12 C11 Yb1 69.0(3) . . ?
C12 C11 C35 122.8(5) . . ?
C35 C11 Yb1 70.4(3) . . ?
C10A C11A C12A 116.9(6) . . ?
C10A C11A C35A 117.5(5) . . ?
C10A C11A Yb2 141.7(5) . . ?
C12A C11A C35A 125.5(6) . . ?
C12A C11A Yb2 68.7(4) . . ?
C35A C11A Yb2 70.6(4) . . ?
C10S C11S H11S 119.6 . . ?
C10S C11S Yb2 76.0(5) . . ?
C12S C11S C10S 120.8(9) . . ?
C12S C11S H11S 119.6 . . ?
C12S C11S Yb2 77.7(5) . . ?
Yb2 C11S H11S 117.5 . . ?
N1 C12 Yb1 55.2(3) . . ?
N1 C12 C7 113.1(5) . . ?
N1 C12 C11 128.2(6) . . ?
C7 C12 Yb1 135.9(4) . . ?
C11 C12 Yb1 83.9(4) . . ?
C11 C12 C7 118.6(6) . . ?
N1A C12A C7A 113.0(5) . . ?
N1A C12A C11A 127.5(6) . . ?
N1A C12A Yb2 55.1(3) . . ?
C7A C12A Yb2 136.4(5) . . ?
C11A C12A C7A 119.5(6) . . ?
C11A C12A Yb2 84.5(4) . . ?
C11S C12S H12S 120.1 . . ?
C11S C12S C13S 119.7(8) . . ?
C11S C12S Yb2 74.7(5) . . ?
C13S C12S H12S 120.1 . . ?
C13S C12S Yb2 77.8(5) . . ?
Yb2 C12S H12S 118.2 . . ?
C2 C13 Yb1' 79.4(4) . . ?
C14 C13 C2 120.6(5) . . ?
C14 C13 Yb1' 99.6(5) . . ?
C18 C13 C2 120.8(5) . . ?
C18 C13 C14 118.0(6) . . ?
C18 C13 Yb1' 98.9(5) . . ?
C2A C13A Yb2' 81.2(3) . . ?
C14A C13A C2A 120.6(5) . . ?
C14A C13A C18A 119.4(6) . . ?
C14A C13A Yb2' 97.0(4) . . ?
C18A C13A C2A 119.3(6) . . ?
C18A C13A Yb2' 100.3(4) . . ?
C8S C13S C12S 121.2(8) . . ?
C8S C13S H13S 119.4 . . ?
C8S C13S Yb2 77.3(5) . . ?
C8S C13S Yb2' 51.9(4) . . ?
C12S C13S H13S 119.4 . . ?
C12S C13S Yb2 74.3(5) . . ?
C12S C13S Yb2' 99.0(6) . . ?
Yb2 C13S H13S 119.9 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(6) . . ?
C15 C14 H14 118.9 . . ?
C13A C14A H14A 118.6 . . ?
C13A C14A C15A 122.7(6) . . ?
C15A C14A H14A 118.6 . . ?
C8S C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
C8S C14S H14D 109.5 . . ?
C8S C14S Yb2' 52.5(5) . . ?
H14B C14S H14C 109.5 . . ?
H14B C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
Yb2' C14S H14B 69.1 . . ?
Yb2' C14S H14C 93.0 . . ?
Yb2' C14S H14D 155.8 . . ?
C14 C15 C16 118.4(6) . . ?
C14 C15 C19 122.2(6) . . ?
C16 C15 C19 119.2(6) . . ?
C14A C15A C16A 115.9(6) . . ?
C14A C15A C19A 122.9(6) . . ?
C16A C15A C19A 120.9(6) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 121.9(6) . . ?
C17 C16 H16 119.0 . . ?
C15A C16A H16A 118.1 . . ?
C17A C16A C15A 123.9(6) . . ?
C17A C16A H16A 118.1 . . ?
C16 C17 C23 120.3(6) . . ?
C18 C17 C16 118.0(6) . . ?
C18 C17 C23 121.6(6) . . ?
C16A C17A C18A 117.5(6) . . ?
C16A C17A C23A 120.2(6) . . ?
C18A C17A C23A 122.3(6) . . ?
C13 C18 C17 121.4(6) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C13A C18A C17A 120.6(6) . . ?
C13A C18A H18A 119.7 . . ?
C17A C18A H18A 119.7 . . ?
C20 C19 C15 111.4(5) . . ?
C21 C19 C15 107.9(6) . . ?
C21 C19 C20 109.5(6) . . ?
C21 C19 C22 110.6(6) . . ?
C22 C19 C15 109.8(5) . . ?
C22 C19 C20 107.7(6) . . ?
C15A C19A C22A 110.6(7) . . ?
C20A C19A C15A 113.5(6) . . ?
C20A C19A C21A 108.8(7) . . ?
C20A C19A C22A 106.9(7) . . ?
C21A C19A C15A 107.5(6) . . ?
C21A C19A C22A 109.4(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C17 C23 C25 106.6(7) . . ?
C17 C23 C25' 106.3(13) . . ?
C24 C23 C17 114.2(7) . . ?
C24 C23 C25 110.3(9) . . ?
C24 C23 C26 110.0(9) . . ?
C26 C23 C17 109.3(7) . . ?
C26 C23 C25 105.9(9) . . ?
C24' C23 C17 109.5(13) . . ?
C24' C23 C25' 105.6(18) . . ?
C26' C23 C17 116.5(13) . . ?
C26' C23 C24' 113.5(19) . . ?
C26' C23 C25' 104.4(19) . . ?
C17A C23A C24A 109.5(5) . . ?
C25A C23A C17A 110.0(6) . . ?
C25A C23A C24A 107.9(6) . . ?
C26A C23A C17A 112.8(5) . . ?
C26A C23A C24A 108.0(6) . . ?
C26A C23A C25A 108.6(6) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C4A C27A C29A 109.1(5) . . ?
C28A C27A C4A 113.1(6) . . ?
C28A C27A C29A 108.7(6) . . ?
C28A C27A C30A 109.5(6) . . ?
C30A C27A C4A 109.0(6) . . ?
C30A C27A C29A 107.3(6) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32 C31 C9 110.0(5) . . ?
C32 C31 C33 107.7(6) . . ?
C32 C31 C34 108.3(6) . . ?
C33 C31 C9 111.9(5) . . ?
C34 C31 C9 110.3(6) . . ?
C34 C31 C33 108.5(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C35 Yb1 80.7(3) . . ?
C36 C35 Yb1 102.6(3) . . ?
C36 C35 C11 118.6(6) . . ?
C40 C35 Yb1 94.2(4) . . ?
C40 C35 C11 121.5(6) . . ?
C40 C35 C36 119.3(6) . . ?
C11A C35A Yb2 81.3(4) . . ?
C36A C35A C11A 119.4(6) . . ?
C36A C35A Yb2 103.9(4) . . ?
C40A C35A C11A 120.7(6) . . ?
C40A C35A C36A 118.8(6) . . ?
C40A C35A Yb2 95.5(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(7) . . ?
C37 C36 H36 119.9 . . ?
C35A C36A H36A 119.3 . . ?
C37A C36A C35A 121.5(6) . . ?
C37A C36A H36A 119.3 . . ?
C36 C37 C41 121.8(7) . . ?
C38 C37 C36 118.2(6) . . ?
C38 C37 C41 119.9(6) . . ?
C36A C37A C38A 117.9(6) . . ?
C36A C37A C41A 120.1(6) . . ?
C38A C37A C41A 122.0(6) . . ?
C37 C38 H38 118.0 . . ?
C37 C38 C39 124.1(6) . . ?
C39 C38 H38 118.0 . . ?
C37A C38A H38A 118.8 . . ?
C37A C38A C39A 122.4(6) . . ?
C39A C38A H38A 118.8 . . ?
C38 C39 C40 115.6(7) . . ?
C38 C39 C45 123.9(6) . . ?
C40 C39 C45 120.5(6) . . ?
C38A C39A C45A 122.4(6) . . ?
C40A C39A C38A 117.6(6) . . ?
C40A C39A C45A 119.9(6) . . ?
C35 C40 C39 122.6(6) . . ?
C35 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C35A C40A C39A 121.7(6) . . ?
C35A C40A H40A 119.2 . . ?
C39A C40A H40A 119.2 . . ?
C37 C41 C44 108.5(6) . . ?
C42 C41 C37 110.2(6) . . ?
C42 C41 C44 108.3(6) . . ?
C43 C41 C37 113.0(6) . . ?
C43 C41 C42 108.6(6) . . ?
C43 C41 C44 108.1(6) . . ?
C37A C41A C42A 107.9(7) . . ?
C37A C41A C43" 103.3(15) . . ?
C37A C41A C44" 113.5(17) . . ?
C43A C41A C37A 113.4(8) . . ?
C43A C41A C42A 106.8(8) . . ?
C43A C41A C44A 114.8(9) . . ?
C44A C41A C37A 112.0(6) . . ?
C44A C41A C42A 100.9(8) . . ?
C42" C41A C37A 115.2(19) . . ?
C42" C41A C43" 99(2) . . ?
C42" C41A C44" 123(3) . . ?
C44" C41A C43" 97(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C46 114.5(7) . . ?
C39 C45 C47 110.5(7) . . ?
C39 C45 C48 110.8(6) . . ?
C46 C45 C47 107.3(7) . . ?
C46 C45 C48 107.2(8) . . ?
C47 C45 C48 106.2(7) . . ?
C39A C45A C46A 107.8(6) . . ?
C39A C45A C47A 109.2(6) . . ?
C39A C45A C46" 107.6(13) . . ?
C39A C45A C48" 103.8(12) . . ?
C47A C45A C46A 107.6(7) . . ?
C48A C45A C39A 114.3(6) . . ?
C48A C45A C46A 105.8(7) . . ?
C48A C45A C47A 111.8(8) . . ?
C46" C45A C48" 104.9(19) . . ?
C47" C45A C39A 116.0(15) . . ?
C47" C45A C46" 119.5(19) . . ?
C47" C45A C48" 103(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1A Yb2 Yb1 118.49(12) . . ?
N1A Yb2 C8S 118.54(18) . . ?
N1A Yb2 C9S 98.11(18) . . ?
N1A Yb2 C10S 98.0(2) . . ?
N1A Yb2 C11A 52.58(16) . . ?
N1A Yb2 C11S 120.0(2) . . ?
N1A Yb2 C12A 28.57(16) . . ?
N1A Yb2 C12S 146.9(2) . . ?
N1A Yb2 C13S 145.49(19) . . ?
N1A Yb2 C35A 70.44(17) . . ?
C8S Yb2 Yb1 91.98(15) . . ?
C8S Yb2 C11A 162.1(2) . . ?
C8S Yb2 C35A 139.5(2) . . ?
C9S Yb2 Yb1 119.19(16) . . ?
C9S Yb2 C8S 27.6(2) . . ?
C9S Yb2 C11A 134.59(19) . . ?
C9S Yb2 C12A 124.83(18) . . ?
C9S Yb2 C13S 48.4(2) . . ?
C9S Yb2 C35A 117.8(2) . . ?
C10S Yb2 Yb1 137.79(17) . . ?
C10S Yb2 C8S 49.7(2) . . ?
C10S Yb2 C9S 28.1(2) . . ?
C10S Yb2 C11A 113.3(2) . . ?
C10S Yb2 C12A 116.2(2) . . ?
C10S Yb2 C12S 49.6(2) . . ?
C10S Yb2 C13S 57.5(2) . . ?
C10S Yb2 C35A 91.1(2) . . ?
C11A Yb2 Yb1 105.95(12) . . ?
C11S Yb2 Yb1 121.5(2) . . ?
C11S Yb2 C8S 57.8(2) . . ?
C11S Yb2 C9S 49.5(2) . . ?
C11S Yb2 C10S 28.4(2) . . ?
C11S Yb2 C11A 110.7(2) . . ?
C11S Yb2 C12A 127.1(2) . . ?
C11S Yb2 C12S 27.6(3) . . ?
C11S Yb2 C13S 49.0(3) . . ?
C11S Yb2 C35A 83.0(2) . . ?
C12A Yb2 Yb1 105.76(12) . . ?
C12A Yb2 C8S 147.10(18) . . ?
C12A Yb2 C11A 26.85(16) . . ?
C12A Yb2 C35A 51.90(17) . . ?
C12S Yb2 Yb1 94.1(2) . . ?
C12S Yb2 C8S 49.4(2) . . ?
C12S Yb2 C9S 57.3(2) . . ?
C12S Yb2 C11A 127.3(2) . . ?
C12S Yb2 C12A 151.0(3) . . ?
C12S Yb2 C13S 28.0(2) . . ?
C12S Yb2 C35A 100.0(2) . . ?
C13S Yb2 Yb1 80.35(17) . . ?
C13S Yb2 C8S 27.42(19) . . ?
C13S Yb2 C11A 155.0(2) . . ?
C13S Yb2 C12A 173.19(19) . . ?
C13S Yb2 C35A 127.9(2) . . ?
C35A Yb2 Yb1 119.49(12) . . ?
C35A Yb2 C11A 28.10(16) . . ?
C4 C02J C29' 111(3) . . ?
C28' C02J C4 108(2) . . ?
C28' C02J C29' 119(3) . . ?
C28' C02J C30' 96(2) . . ?
C30' C02J C4 108.3(14) . . ?
C30' C02J C29' 113(2) . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C23 C25 H25D 109.5 . . ?
C23 C25 H25E 109.5 . . ?
C23 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C23 C26 H26D 109.5 . . ?
C23 C26 H26E 109.5 . . ?
C23 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C02J C28' H28D 109.5 . . ?
C02J C28' H28E 109.5 . . ?
C02J C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C02J C29' H29D 109.5 . . ?
C02J C29' H29E 109.5 . . ?
C02J C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C02J C30' H30D 109.5 . . ?
C02J C30' H30E 109.5 . . ?
C02J C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C32A C31A C9A 101.5(13) . . ?
C33A C31A C9A 107.4(10) . . ?
C33A C31A C32A 109.5(14) . . ?
C33A C31A C34A 108.1(12) . . ?
C34A C31A C9A 115.4(9) . . ?
C34A C31A C32A 114.6(12) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41A C44A H44D 109.5 . . ?
C41A C44A H44E 109.5 . . ?
C41A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45A C48A H48D 109.5 . . ?
C45A C48A H48E 109.5 . . ?
C45A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
Yb1 Yb1' N1 74.0(4) . . ?
Yb1 Yb1' C1 99.1(4) . . ?
Yb1 Yb1' C1S 97.2(5) . . ?
Yb1 Yb1' C2 125.6(5) . . ?
Yb1 Yb1' C2S 73.1(4) . . ?
Yb1 Yb1' C5S 70.5(4) . . ?
Yb1 Yb1' C6S 95.6(5) . . ?
Yb1 Yb1' C7S 123.8(6) . . ?
Yb1 Yb1' C13 141.5(5) . . ?
Yb1 Yb1' Yb2' 84.7(4) . . ?
N1 Yb1' C1 28.5(2) . . ?
N1 Yb1' C1S 151.3(5) . . ?
N1 Yb1' C2 52.5(3) . . ?
N1 Yb1' C2S 143.7(4) . . ?
N1 Yb1' C5S 98.6(4) . . ?
N1 Yb1' C7S 160.2(5) . . ?
N1 Yb1' C13 70.0(3) . . ?
N1 Yb1' Yb2' 115.3(4) . . ?
C1 Yb1' C2 26.69(18) . . ?
C1 Yb1' C2S 172.0(4) . . ?
C1 Yb1' C5S 120.5(4) . . ?
C1 Yb1' C13 51.2(2) . . ?
C1 Yb1' Yb2' 105.1(3) . . ?
C1S Yb1' C1 158.5(5) . . ?
C1S Yb1' C2 134.1(4) . . ?
C1S Yb1' C2S 26.9(3) . . ?
C1S Yb1' C5S 53.1(3) . . ?
C1S Yb1' C7S 31.6(3) . . ?
C1S Yb1' C13 107.8(4) . . ?
C1S Yb1' Yb2' 90.4(4) . . ?
C2 Yb1' Yb2' 107.6(3) . . ?
C2S Yb1' C2 160.7(4) . . ?
C2S Yb1' C13 134.7(4) . . ?
C2S Yb1' Yb2' 76.6(3) . . ?
C5S Yb1' C2 121.8(4) . . ?
C5S Yb1' C2S 55.6(3) . . ?
C5S Yb1' C13 101.7(4) . . ?
C5S Yb1' Yb2' 130.4(4) . . ?
C6S Yb1' N1 117.1(5) . . ?
C6S Yb1' C1 128.4(5) . . ?
C6S Yb1' C1S 35.2(3) . . ?
C6S Yb1' C2 115.4(4) . . ?
C6S Yb1' C2S 52.1(3) . . ?
C6S Yb1' C5S 27.4(3) . . ?
C6S Yb1' C7S 57.2(3) . . ?
C6S Yb1' C13 89.0(4) . . ?
C6S Yb1' Yb2' 125.4(4) . . ?
C7S Yb1' C1 136.9(4) . . ?
C7S Yb1' C2 110.6(4) . . ?
C7S Yb1' C2S 51.0(3) . . ?
C7S Yb1' C5S 81.7(3) . . ?
C7S Yb1' C13 90.5(3) . . ?
C7S Yb1' Yb2' 77.6(3) . . ?
C13 Yb1' C2 27.47(19) . . ?
C13 Yb1' Yb2' 122.9(3) . . ?
N1A Yb2' Yb1 109.4(3) . . ?
N1A Yb2' C1A 27.33(19) . . ?
N1A Yb2' C10S 94.0(4) . . ?
N1A Yb2' C13A 67.1(3) . . ?
N1A Yb2' C13S 140.4(5) . . ?
N1A Yb2' C14S 158.3(4) . . ?
N1A Yb2' Yb1' 117.8(4) . . ?
C1A Yb2' Yb1 108.5(3) . . ?
C1A Yb2' C13A 49.6(2) . . ?
C1A Yb2' Yb1' 105.6(3) . . ?
C8S Yb2' Yb1 95.9(3) . . ?
C8S Yb2' N1A 146.2(5) . . ?
C8S Yb2' C1A 154.9(4) . . ?
C8S Yb2' C9S 34.1(3) . . ?
C8S Yb2' C10S 52.6(3) . . ?
C8S Yb2' C13A 107.0(4) . . ?
C8S Yb2' C13S 27.4(2) . . ?
C8S Yb2' C14S 30.1(3) . . ?
C8S Yb2' Yb1' 94.3(4) . . ?
C9S Yb2' Yb1 127.0(4) . . ?
C9S Yb2' N1A 113.1(5) . . ?
C9S Yb2' C1A 123.9(4) . . ?
C9S Yb2' C10S 27.4(3) . . ?
C9S Yb2' C13A 86.4(3) . . ?
C9S Yb2' C13S 51.5(3) . . ?
C9S Yb2' C14S 54.8(3) . . ?
C9S Yb2' Yb1' 128.4(4) . . ?
C10S Yb2' Yb1 123.0(3) . . ?
C10S Yb2' C1A 114.4(4) . . ?
C10S Yb2' C13A 96.8(3) . . ?
C10S Yb2' C14S 79.7(3) . . ?
C10S Yb2' Yb1' 137.6(4) . . ?
C13A Yb2' Yb1 140.1(3) . . ?
C13A Yb2' Yb1' 120.4(3) . . ?
C13S Yb2' Yb1 75.5(2) . . ?
C13S Yb2' C1A 167.6(4) . . ?
C13S Yb2' C10S 55.6(3) . . ?
C13S Yb2' C13A 134.0(4) . . ?
C13S Yb2' C14S 50.2(3) . . ?
C13S Yb2' Yb1' 82.7(3) . . ?
C14S Yb2' Yb1 91.2(3) . . ?
C14S Yb2' C1A 139.6(4) . . ?
C14S Yb2' C13A 92.8(3) . . ?
C14S Yb2' Yb1' 78.8(3) . . ?
Yb1' Yb2' Yb1 23.30(16) . . ?
C23 C24' H24G 109.5 . . ?
C23 C24' H24H 109.5 . . ?
C23 C24' H24I 109.5 . . ?
H24G C24' H24H 109.5 . . ?
H24G C24' H24I 109.5 . . ?
H24H C24' H24I 109.5 . . ?
C23 C25' H25G 109.5 . . ?
C23 C25' H25H 109.5 . . ?
C23 C25' H25I 109.5 . . ?
H25G C25' H25H 109.5 . . ?
H25G C25' H25I 109.5 . . ?
H25H C25' H25I 109.5 . . ?
C23 C26' H26G 109.5 . . ?
C23 C26' H26H 109.5 . . ?
C23 C26' H26I 109.5 . . ?
H26G C26' H26H 109.5 . . ?
H26G C26' H26I 109.5 . . ?
H26H C26' H26I 109.5 . . ?
C4 C27 C29 103.2(16) . . ?
C28 C27 C4 118.4(12) . . ?
C28 C27 C29 93(2) . . ?
C28 C27 C30 119.2(14) . . ?
C30 C27 C4 115.6(9) . . ?
C30 C27 C29 99.9(10) . . ?
C27 C28 H28G 109.5 . . ?
C27 C28 H28H 109.5 . . ?
C27 C28 H28I 109.5 . . ?
H28G C28 H28H 109.5 . . ?
H28G C28 H28I 109.5 . . ?
H28H C28 H28I 109.5 . . ?
C27 C29 H29G 109.5 . . ?
C27 C29 H29H 109.5 . . ?
C27 C29 H29I 109.5 . . ?
H29G C29 H29H 109.5 . . ?
H29G C29 H29I 109.5 . . ?
H29H C29 H29I 109.5 . . ?
C27 C30 H30G 109.5 . . ?
C27 C30 H30H 109.5 . . ?
C27 C30 H30I 109.5 . . ?
H30G C30 H30H 109.5 . . ?
H30G C30 H30I 109.5 . . ?
H30H C30 H30I 109.5 . . ?
C9A C31" C32" 111.3(16) . . ?
C9A C31" C34" 116.2(11) . . ?
C33" C31" C9A 103.9(12) . . ?
C33" C31" C32" 98.7(17) . . ?
C33" C31" C34" 106.8(13) . . ?
C34" C31" C32" 117.4(15) . . ?
C31" C32" H32G 109.5 . . ?
C31" C32" H32H 109.5 . . ?
C31" C32" H32I 109.5 . . ?
H32G C32" H32H 109.5 . . ?
H32G C32" H32I 109.5 . . ?
H32H C32" H32I 109.5 . . ?
C31" C33" H33G 109.5 . . ?
C31" C33" H33H 109.5 . . ?
C31" C33" H33I 109.5 . . ?
H33G C33" H33H 109.5 . . ?
H33G C33" H33I 109.5 . . ?
H33H C33" H33I 109.5 . . ?
C31" C34" H34G 109.5 . . ?
C31" C34" H34H 109.5 . . ?
C31" C34" H34I 109.5 . . ?
H34G C34" H34H 109.5 . . ?
H34G C34" H34I 109.5 . . ?
H34H C34" H34I 109.5 . . ?
C41A C42" H42G 109.5 . . ?
C41A C42" H42H 109.5 . . ?
C41A C42" H42I 109.5 . . ?
H42G C42" H42H 109.5 . . ?
H42G C42" H42I 109.5 . . ?
H42H C42" H42I 109.5 . . ?
C41A C43" H43G 109.5 . . ?
C41A C43" H43H 109.5 . . ?
C41A C43" H43I 109.5 . . ?
H43G C43" H43H 109.5 . . ?
H43G C43" H43I 109.5 . . ?
H43H C43" H43I 109.5 . . ?
C41A C44" H44G 109.5 . . ?
C41A C44" H44H 109.5 . . ?
C41A C44" H44I 109.5 . . ?
H44G C44" H44H 109.5 . . ?
H44G C44" H44I 109.5 . . ?
H44H C44" H44I 109.5 . . ?
C45A C46" H46G 109.5 . . ?
C45A C46" H46H 109.5 . . ?
C45A C46" H46I 109.5 . . ?
H46G C46" H46H 109.5 . . ?
H46G C46" H46I 109.5 . . ?
H46H C46" H46I 109.5 . . ?
C45A C47" H47G 109.5 . . ?
C45A C47" H47H 109.5 . . ?
C45A C47" H47I 109.5 . . ?
H47G C47" H47H 109.5 . . ?
H47G C47" H47I 109.5 . . ?
H47H C47" H47I 109.5 . . ?
C45A C48" H48G 109.5 . . ?
C45A C48" H48H 109.5 . . ?
C45A C48" H48I 109.5 . . ?
H48G C48" H48H 109.5 . . ?
H48G C48" H48I 109.5 . . ?
H48H C48" H48I 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
Yb1 N1 C1 C2 -69.0(8) . . . . ?
Yb1 N1 C1 C6 108.1(5) . . . . ?
Yb1 N1 C1 Yb1' -22.5(4) . . . . ?
Yb1 N1 C12 C7 -130.9(5) . . . . ?
Yb1 N1 C12 C11 44.8(7) . . . . ?
Yb1 C1S C2S C3S -63.3(7) . . . . ?
Yb1 C1S C2S Yb1' 13.6(3) . . . . ?
Yb1 C1S C6S C5S 63.5(6) . . . . ?
Yb1 C1S C6S Yb1' -32.0(3) . . . . ?
Yb1 C1S C7S Yb1' 17.1(3) . . . . ?
Yb1 C2S C3S C4S -63.9(7) . . . . ?
Yb1 C3S C4S C5S -64.4(7) . . . . ?
Yb1 C4S C5S C6S -67.1(7) . . . . ?
Yb1 C4S C5S Yb1' -17.2(3) . . . . ?
Yb1 C5S C6S C1S -65.8(6) . . . . ?
Yb1 C5S C6S Yb1' 12.4(4) . . . . ?
Yb1 C11 C12 N1 -35.6(6) . . . . ?
Yb1 C11 C12 C7 139.9(6) . . . . ?
Yb1 C11 C35 C36 99.4(5) . . . . ?
Yb1 C11 C35 C40 -89.3(5) . . . . ?
Yb1 C35 C36 C37 -105.2(5) . . . . ?
Yb1 C35 C40 C39 108.0(6) . . . . ?
N1 Yb1 Yb1' C1 -13.7(2) . . . . ?
N1 Yb1 Yb1' C1S 152.1(5) . . . . ?
N1 Yb1 Yb1' C2 -10.2(4) . . . . ?
N1 Yb1 Yb1' C2S 164.3(3) . . . . ?
N1 Yb1 Yb1' C5S 105.5(3) . . . . ?
N1 Yb1 Yb1' C6S 116.7(4) . . . . ?
N1 Yb1 Yb1' C7S 170.5(7) . . . . ?
N1 Yb1 Yb1' C13 21.2(7) . . . . ?
N1 Yb1 Yb1' Yb2' -118.2(3) . . . . ?
N1 C1 C2 C3 175.4(6) . . . . ?
N1 C1 C2 C13 -10.0(11) . . . . ?
N1 C1 C2 Yb1' 35.4(6) . . . . ?
N1 C1 C6 C5 -177.1(6) . . . . ?
N1 C1 C6 C7 0.4(7) . . . . ?
N1A C1A C2A C3A 175.6(6) . . . . ?
N1A C1A C2A C13A -7.6(10) . . . . ?
N1A C1A C6A C5A -176.6(6) . . . . ?
N1A C1A C6A C7A -0.1(7) . . . . ?
C1 N1 C12 Yb1 133.2(5) . . . . ?
C1 N1 C12 C7 2.3(7) . . . . ?
C1 N1 C12 C11 178.0(6) . . . . ?
C1 C2 C3 C4 1.7(10) . . . . ?
C1 C2 C13 C14 138.0(7) . . . . ?
C1 C2 C13 C18 -51.1(10) . . . . ?
C1 C2 C13 Yb1' 43.1(7) . . . . ?
C1 C6 C7 C8 -176.2(7) . . . . ?
C1 C6 C7 C12 1.0(7) . . . . ?
C1A N1A C12A C7A 0.7(7) . . . . ?
C1A N1A C12A C11A 179.0(7) . . . . ?
C1A N1A C12A Yb2 132.2(5) . . . . ?
C1A C2A C3A C4A 1.4(9) . . . . ?
C1A C2A C13A C14A 135.8(6) . . . . ?
C1A C2A C13A C18A -54.1(8) . . . . ?
C1A C2A C13A Yb2' 42.8(6) . . . . ?
C1A C6A C7A C8A -176.8(7) . . . . ?
C1A C6A C7A C12A 0.5(7) . . . . ?
C1S Yb1 Yb1' N1 -152.1(5) . . . . ?
C1S Yb1 Yb1' C1 -165.8(6) . . . . ?
C1S Yb1 Yb1' C2 -162.3(8) . . . . ?
C1S Yb1 Yb1' C2S 12.2(3) . . . . ?
C1S Yb1 Yb1' C5S -46.6(4) . . . . ?
C1S Yb1 Yb1' C6S -35.4(3) . . . . ?
C1S Yb1 Yb1' C7S 18.4(3) . . . . ?
C1S Yb1 Yb1' C13 -130.9(10) . . . . ?
C1S Yb1 Yb1' Yb2' 89.7(4) . . . . ?
C1S C2S C3S Yb1 64.7(7) . . . . ?
C1S C2S C3S C4S 0.7(12) . . . . ?
C2 C1 C6 C5 0.3(10) . . . . ?
C2 C1 C6 C7 177.8(6) . . . . ?
C2 C3 C4 C5 -0.6(11) . . . . ?
C2 C3 C4 C02J 177.8(9) . . . . ?
C2 C3 C4 C27 177.1(8) . . . . ?
C2 C13 C14 C15 170.5(7) . . . . ?
C2 C13 C18 C17 -168.8(7) . . . . ?
C2A C1A C6A C5A 1.9(9) . . . . ?
C2A C1A C6A C7A 178.3(6) . . . . ?
C2A C3A C4A C5A 0.5(10) . . . . ?
C2A C3A C4A C27A -178.4(6) . . . . ?
C2A C13A C14A C15A 171.2(6) . . . . ?
C2A C13A C18A C17A -169.7(5) . . . . ?
C2S Yb1 Yb1' N1 -164.3(3) . . . . ?
C2S Yb1 Yb1' C1 -178.0(4) . . . . ?
C2S Yb1 Yb1' C1S -12.2(3) . . . . ?
C2S Yb1 Yb1' C2 -174.5(6) . . . . ?
C2S Yb1 Yb1' C5S -58.8(3) . . . . ?
C2S Yb1 Yb1' C6S -47.6(3) . . . . ?
C2S Yb1 Yb1' C7S 6.3(5) . . . . ?
C2S Yb1 Yb1' C13 -143.1(9) . . . . ?
C2S Yb1 Yb1' Yb2' 77.5(3) . . . . ?
C2S C1S C6S Yb1 -62.4(6) . . . . ?
C2S C1S C6S C5S 1.0(11) . . . . ?
C2S C1S C6S Yb1' -94.4(7) . . . . ?
C2S C1S C7S Yb1' 107.3(8) . . . . ?
C2S C3S C4S Yb1 65.2(7) . . . . ?
C2S C3S C4S C5S 0.9(12) . . . . ?
C3 C2 C13 C14 -47.4(10) . . . . ?
C3 C2 C13 C18 123.5(7) . . . . ?
C3 C2 C13 Yb1' -142.3(6) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C3 C4 C02J C28' 138.5(19) . . . . ?
C3 C4 C02J C29' -89(2) . . . . ?
C3 C4 C02J C30' 36.3(19) . . . . ?
C3 C4 C27 C28 159.2(13) . . . . ?
C3 C4 C27 C29 -99.7(15) . . . . ?
C3 C4 C27 C30 8.3(15) . . . . ?
C3A C2A C13A C14A -47.5(8) . . . . ?
C3A C2A C13A C18A 122.6(6) . . . . ?
C3A C2A C13A Yb2' -140.5(6) . . . . ?
C3A C4A C5A C6A -1.3(9) . . . . ?
C3A C4A C27A C28A -173.8(6) . . . . ?
C3A C4A C27A C29A -52.7(8) . . . . ?
C3A C4A C27A C30A 64.2(8) . . . . ?
C3S Yb1 Yb1' N1 -150.3(2) . . . . ?
C3S Yb1 Yb1' C1 -164.0(3) . . . . ?
C3S Yb1 Yb1' C1S 1.8(5) . . . . ?
C3S Yb1 Yb1' C2 -160.5(5) . . . . ?
C3S Yb1 Yb1' C2S 14.0(3) . . . . ?
C3S Yb1 Yb1' C5S -44.8(3) . . . . ?
C3S Yb1 Yb1' C6S -33.6(4) . . . . ?
C3S Yb1 Yb1' C7S 20.3(6) . . . . ?
C3S Yb1 Yb1' C13 -129.0(8) . . . . ?
C3S Yb1 Yb1' Yb2' 91.6(3) . . . . ?
C3S C4S C5S Yb1 65.6(7) . . . . ?
C3S C4S C5S C6S -1.5(12) . . . . ?
C3S C4S C5S Yb1' 48.5(9) . . . . ?
C4 C5 C6 C1 0.9(10) . . . . ?
C4 C5 C6 C7 -175.9(7) . . . . ?
C4A C5A C6A C1A 0.2(10) . . . . ?
C4A C5A C6A C7A -175.3(7) . . . . ?
C4S Yb1 Yb1' N1 -121.8(3) . . . . ?
C4S Yb1 Yb1' C1 -135.5(3) . . . . ?
C4S Yb1 Yb1' C1S 30.3(5) . . . . ?
C4S Yb1 Yb1' C2 -132.0(5) . . . . ?
C4S Yb1 Yb1' C2S 42.5(3) . . . . ?
C4S Yb1 Yb1' C5S -16.3(3) . . . . ?
C4S Yb1 Yb1' C6S -5.1(5) . . . . ?
C4S Yb1 Yb1' C7S 48.7(6) . . . . ?
C4S Yb1 Yb1' C13 -100.6(8) . . . . ?
C4S Yb1 Yb1' Yb2' 120.0(3) . . . . ?
C4S C5S C6S Yb1 66.4(7) . . . . ?
C4S C5S C6S C1S 0.5(12) . . . . ?
C4S C5S C6S Yb1' 78.8(9) . . . . ?
C5 C4 C02J C28' -43(2) . . . . ?
C5 C4 C02J C29' 89(2) . . . . ?
C5 C4 C02J C30' -145.4(16) . . . . ?
C5 C4 C27 C28 -23.2(17) . . . . ?
C5 C4 C27 C29 77.9(15) . . . . ?
C5 C4 C27 C30 -174.1(11) . . . . ?
C5 C6 C7 C8 1.0(13) . . . . ?
C5 C6 C7 C12 178.1(7) . . . . ?
C5A C4A C27A C28A 7.4(9) . . . . ?
C5A C4A C27A C29A 128.5(7) . . . . ?
C5A C4A C27A C30A -114.7(7) . . . . ?
C5A C6A C7A C8A -0.8(13) . . . . ?
C5A C6A C7A C12A 176.5(7) . . . . ?
C5S Yb1 Yb1' N1 -105.5(3) . . . . ?
C5S Yb1 Yb1' C1 -119.2(4) . . . . ?
C5S Yb1 Yb1' C1S 46.6(4) . . . . ?
C5S Yb1 Yb1' C2 -115.7(6) . . . . ?
C5S Yb1 Yb1' C2S 58.8(3) . . . . ?
C5S Yb1 Yb1' C6S 11.2(4) . . . . ?
C5S Yb1 Yb1' C7S 65.0(5) . . . . ?
C5S Yb1 Yb1' C13 -84.3(8) . . . . ?
C5S Yb1 Yb1' Yb2' 136.3(3) . . . . ?
C6 C1 C2 C3 -1.5(9) . . . . ?
C6 C1 C2 C13 173.1(6) . . . . ?
C6 C1 C2 Yb1' -141.6(6) . . . . ?
C6 C7 C8 C9 175.7(7) . . . . ?
C6 C7 C12 Yb1 -65.3(8) . . . . ?
C6 C7 C12 N1 -2.1(7) . . . . ?
C6 C7 C12 C11 -178.3(6) . . . . ?
C6A C1A C2A C3A -2.6(8) . . . . ?
C6A C1A C2A C13A 174.2(6) . . . . ?
C6A C7A C8A C9A 176.0(8) . . . . ?
C6A C7A C12A N1A -0.8(8) . . . . ?
C6A C7A C12A C11A -179.2(6) . . . . ?
C6A C7A C12A Yb2 -63.6(7) . . . . ?
C6S Yb1 Yb1' N1 -116.7(4) . . . . ?
C6S Yb1 Yb1' C1 -130.4(5) . . . . ?
C6S Yb1 Yb1' C1S 35.4(3) . . . . ?
C6S Yb1 Yb1' C2 -126.9(7) . . . . ?
C6S Yb1 Yb1' C2S 47.6(3) . . . . ?
C6S Yb1 Yb1' C5S -11.2(4) . . . . ?
C6S Yb1 Yb1' C7S 53.9(5) . . . . ?
C6S Yb1 Yb1' C13 -95.4(9) . . . . ?
C6S Yb1 Yb1' Yb2' 125.2(5) . . . . ?
C6S C1S C2S Yb1 61.6(6) . . . . ?
C6S C1S C2S C3S -1.7(11) . . . . ?
C6S C1S C2S Yb1' 75.2(6) . . . . ?
C6S C1S C7S Yb1' -70.5(7) . . . . ?
C7 C8 C9 C10 1.3(9) . . . . ?
C7 C8 C9 C31 -178.6(6) . . . . ?
C7A C8A C9A C10A 1.8(12) . . . . ?
C7A C8A C9A C31A 161.2(8) . . . . ?
C7A C8A C9A C31" -164.8(9) . . . . ?
C7S C1S C2S Yb1 -116.2(7) . . . . ?
C7S C1S C2S C3S -179.5(7) . . . . ?
C7S C1S C2S Yb1' -102.6(8) . . . . ?
C7S C1S C6S Yb1 115.4(7) . . . . ?
C7S C1S C6S C5S 178.9(7) . . . . ?
C7S C1S C6S Yb1' 83.4(7) . . . . ?
C8 C7 C12 Yb1 112.3(7) . . . . ?
C8 C7 C12 N1 175.5(6) . . . . ?
C8 C7 C12 C11 -0.7(9) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C8 C9 C31 C32 68.2(8) . . . . ?
C8 C9 C31 C33 -172.1(6) . . . . ?
C8 C9 C31 C34 -51.1(8) . . . . ?
C8A C7A C12A N1A 176.9(6) . . . . ?
C8A C7A C12A C11A -1.5(10) . . . . ?
C8A C7A C12A Yb2 114.1(7) . . . . ?
C8A C9A C10A C11A -0.2(13) . . . . ?
C8A C9A C31A C32A 152.3(12) . . . . ?
C8A C9A C31A C33A 37.4(14) . . . . ?
C8A C9A C31A C34A -83.2(12) . . . . ?
C8A C9A C31" C32" -164.5(14) . . . . ?
C8A C9A C31" C33" -59.3(15) . . . . ?
C8A C9A C31" C34" 57.7(15) . . . . ?
C8S C9S C10S C11S 1.5(11) . . . . ?
C8S C9S C10S Yb2 -64.5(7) . . . . ?
C8S C9S C10S Yb2' -76.4(7) . . . . ?
C9 C10 C11 Yb1 -92.5(9) . . . . ?
C9 C10 C11 C12 -2.0(9) . . . . ?
C9 C10 C11 C35 172.9(6) . . . . ?
C9A C10A C11A C12A -2.2(12) . . . . ?
C9A C10A C11A C35A 175.5(7) . . . . ?
C9A C10A C11A Yb2 -91.3(10) . . . . ?
C9S C8S C13S C12S 0.4(11) . . . . ?
C9S C8S C13S Yb2 62.9(6) . . . . ?
C9S C8S C13S Yb2' 76.3(7) . . . . ?
C9S C8S C14S Yb2' -74.6(7) . . . . ?
C9S C10S C11S C12S -1.3(11) . . . . ?
C9S C10S C11S Yb2 -67.4(6) . . . . ?
C10 C9 C31 C32 -111.7(7) . . . . ?
C10 C9 C31 C33 8.0(9) . . . . ?
C10 C9 C31 C34 128.9(7) . . . . ?
C10 C11 C12 Yb1 -137.7(5) . . . . ?
C10 C11 C12 N1 -173.4(6) . . . . ?
C10 C11 C12 C7 2.1(9) . . . . ?
C10 C11 C35 Yb1 138.3(6) . . . . ?
C10 C11 C35 C36 -122.3(6) . . . . ?
C10 C11 C35 C40 49.1(8) . . . . ?
C10A C9A C31A C32A -48.2(14) . . . . ?
C10A C9A C31A C33A -163.1(10) . . . . ?
C10A C9A C31A C34A 76.3(12) . . . . ?
C10A C9A C31" C32" 29.2(19) . . . . ?
C10A C9A C31" C33" 134.5(12) . . . . ?
C10A C9A C31" C34" -108.6(13) . . . . ?
C10A C11A C12A N1A -175.2(7) . . . . ?
C10A C11A C12A C7A 3.0(10) . . . . ?
C10A C11A C12A Yb2 -138.3(6) . . . . ?
C10A C11A C35A C36A -119.9(7) . . . . ?
C10A C11A C35A C40A 47.8(10) . . . . ?
C10A C11A C35A Yb2 139.0(6) . . . . ?
C10S C11S C12S C13S 0.6(12) . . . . ?
C10S C11S C12S Yb2 -65.3(7) . . . . ?
C11 Yb1 Yb1' N1 8.9(4) . . . . ?
C11 Yb1 Yb1' C1 -4.8(5) . . . . ?
C11 Yb1 Yb1' C1S 161.0(2) . . . . ?
C11 Yb1 Yb1' C2 -1.3(7) . . . . ?
C11 Yb1 Yb1' C2S 173.2(2) . . . . ?
C11 Yb1 Yb1' C5S 114.4(3) . . . . ?
C11 Yb1 Yb1' C6S 125.6(3) . . . . ?
C11 Yb1 Yb1' C7S 179.5(3) . . . . ?
C11 Yb1 Yb1' C13 30.1(10) . . . . ?
C11 Yb1 Yb1' Yb2' -109.3(3) . . . . ?
C11 C35 C36 C37 168.6(5) . . . . ?
C11 C35 C40 C39 -170.3(5) . . . . ?
C11A C35A C36A C37A 164.0(7) . . . . ?
C11A C35A C40A C39A -166.1(6) . . . . ?
C11S C12S C13S C8S -0.1(12) . . . . ?
C11S C12S C13S Yb2 -64.3(7) . . . . ?
C11S C12S C13S Yb2' -50.8(8) . . . . ?
C12 Yb1 Yb1' N1 13.1(2) . . . . ?
C12 Yb1 Yb1' C1 -0.7(3) . . . . ?
C12 Yb1 Yb1' C1S 165.2(3) . . . . ?
C12 Yb1 Yb1' C2 2.8(5) . . . . ?
C12 Yb1 Yb1' C2S 177.3(2) . . . . ?
C12 Yb1 Yb1' C5S 118.6(2) . . . . ?
C12 Yb1 Yb1' C6S 129.7(4) . . . . ?
C12 Yb1 Yb1' C7S -176.4(5) . . . . ?
C12 Yb1 Yb1' C13 34.3(8) . . . . ?
C12 Yb1 Yb1' Yb2' -105.1(2) . . . . ?
C12 N1 C1 C2 -178.8(6) . . . . ?
C12 N1 C1 C6 -1.6(7) . . . . ?
C12 N1 C1 Yb1' -132.2(6) . . . . ?
C12 C7 C8 C9 -1.1(10) . . . . ?
C12 C11 C35 Yb1 -47.0(6) . . . . ?
C12 C11 C35 C36 52.4(8) . . . . ?
C12 C11 C35 C40 -136.3(6) . . . . ?
C12A N1A C1A C2A -178.6(6) . . . . ?
C12A N1A C1A C6A -0.3(7) . . . . ?
C12A N1A C1A Yb2' -129.4(5) . . . . ?
C12A C7A C8A C9A -1.0(11) . . . . ?
C12A C11A C35A C36A 57.6(10) . . . . ?
C12A C11A C35A C40A -134.8(7) . . . . ?
C12A C11A C35A Yb2 -43.5(7) . . . . ?
C13 C2 C3 C4 -173.4(7) . . . . ?
C13 C14 C15 C16 -1.5(11) . . . . ?
C13 C14 C15 C19 -176.5(6) . . . . ?
C13A C2A C3A C4A -175.5(6) . . . . ?
C13A C14A C15A C16A -1.9(9) . . . . ?
C13A C14A C15A C19A -175.7(6) . . . . ?
C13S C8S C9S C10S -1.0(11) . . . . ?
C13S C8S C9S Yb2 -63.4(6) . . . . ?
C13S C8S C9S Yb2' -93.3(7) . . . . ?
C13S C8S C14S Yb2' 107.4(8) . . . . ?
C14 C13 C18 C17 2.3(11) . . . . ?
C14 C15 C16 C17 2.1(11) . . . . ?
C14 C15 C19 C20 -13.8(10) . . . . ?
C14 C15 C19 C21 106.4(8) . . . . ?
C14 C15 C19 C22 -133.0(7) . . . . ?
C14A C13A C18A C17A 0.6(9) . . . . ?
C14A C15A C16A C17A 1.3(10) . . . . ?
C14A C15A C19A C20A -18.4(10) . . . . ?
C14A C15A C19A C21A 102.0(8) . . . . ?
C14A C15A C19A C22A -138.5(7) . . . . ?
C14S C8S C9S C10S -179.1(7) . . . . ?
C14S C8S C9S Yb2 118.5(7) . . . . ?
C14S C8S C9S Yb2' 88.6(8) . . . . ?
C14S C8S C13S C12S 178.4(7) . . . . ?
C14S C8S C13S Yb2 -119.0(7) . . . . ?
C14S C8S C13S Yb2' -105.6(9) . . . . ?
C15 C16 C17 C18 -0.5(11) . . . . ?
C15 C16 C17 C23 -177.1(7) . . . . ?
C15A C16A C17A C18A 0.2(9) . . . . ?
C15A C16A C17A C23A -177.1(6) . . . . ?
C16 C15 C19 C20 171.2(7) . . . . ?
C16 C15 C19 C21 -68.6(9) . . . . ?
C16 C15 C19 C22 51.9(9) . . . . ?
C16 C17 C18 C13 -1.8(11) . . . . ?
C16 C17 C23 C24 7.0(13) . . . . ?
C16 C17 C23 C25 -115.1(9) . . . . ?
C16 C17 C23 C26 130.8(9) . . . . ?
C16 C17 C23 C24' 49.4(17) . . . . ?
C16 C17 C23 C25' -64.3(15) . . . . ?
C16 C17 C23 C26' 179.9(19) . . . . ?
C16A C15A C19A C20A 168.2(7) . . . . ?
C16A C15A C19A C21A -71.4(9) . . . . ?
C16A C15A C19A C22A 48.0(9) . . . . ?
C16A C17A C18A C13A -1.1(9) . . . . ?
C16A C17A C23A C24A 52.4(8) . . . . ?
C16A C17A C23A C25A -66.0(8) . . . . ?
C16A C17A C23A C26A 172.7(6) . . . . ?
C18 C13 C14 C15 -0.7(11) . . . . ?
C18 C17 C23 C24 -169.5(10) . . . . ?
C18 C17 C23 C25 68.4(10) . . . . ?
C18 C17 C23 C26 -45.7(11) . . . . ?
C18 C17 C23 C24' -127.1(16) . . . . ?
C18 C17 C23 C25' 119.3(14) . . . . ?
C18 C17 C23 C26' 3(2) . . . . ?
C18A C13A C14A C15A 1.0(9) . . . . ?
C18A C17A C23A C24A -124.8(6) . . . . ?
C18A C17A C23A C25A 116.9(7) . . . . ?
C18A C17A C23A C26A -4.5(8) . . . . ?
C19 C15 C16 C17 177.3(7) . . . . ?
C19A C15A C16A C17A 175.2(6) . . . . ?
C23 C17 C18 C13 174.8(7) . . . . ?
C23A C17A C18A C13A 176.1(5) . . . . ?
C27A C4A C5A C6A 177.6(6) . . . . ?
C31 C9 C10 C11 -179.8(6) . . . . ?
C35 Yb1 Yb1' N1 -23.6(6) . . . . ?
C35 Yb1 Yb1' C1 -37.3(6) . . . . ?
C35 Yb1 Yb1' C1S 128.5(4) . . . . ?
C35 Yb1 Yb1' C2 -33.8(8) . . . . ?
C35 Yb1 Yb1' C2S 140.7(4) . . . . ?
C35 Yb1 Yb1' C5S 81.9(5) . . . . ?
C35 Yb1 Yb1' C6S 93.1(5) . . . . ?
C35 Yb1 Yb1' C7S 146.9(4) . . . . ?
C35 Yb1 Yb1' C13 -2.4(12) . . . . ?
C35 Yb1 Yb1' Yb2' -141.8(4) . . . . ?
C35 C11 C12 Yb1 47.5(6) . . . . ?
C35 C11 C12 N1 11.9(10) . . . . ?
C35 C11 C12 C7 -172.6(6) . . . . ?
C35 C36 C37 C38 2.8(9) . . . . ?
C35 C36 C37 C41 -174.2(5) . . . . ?
C35A C11A C12A N1A 7.3(11) . . . . ?
C35A C11A C12A C7A -174.5(7) . . . . ?
C35A C11A C12A Yb2 44.2(7) . . . . ?
C35A C36A C37A C38A 2.7(11) . . . . ?
C35A C36A C37A C41A -174.5(7) . . . . ?
C36 C35 C40 C39 1.0(9) . . . . ?
C36 C37 C38 C39 -0.7(10) . . . . ?
C36 C37 C41 C42 -120.2(7) . . . . ?
C36 C37 C41 C43 1.5(9) . . . . ?
C36 C37 C41 C44 121.4(7) . . . . ?
C36A C35A C40A C39A 1.6(10) . . . . ?
C36A C37A C38A C39A 0.8(12) . . . . ?
C36A C37A C41A C42A 52.2(10) . . . . ?
C36A C37A C41A C43A -65.8(11) . . . . ?
C36A C37A C41A C44A 162.4(9) . . . . ?
C36A C37A C41A C42" -27(3) . . . . ?
C36A C37A C41A C43" -133.8(16) . . . . ?
C36A C37A C41A C44" 122(2) . . . . ?
C37 C38 C39 C40 -1.2(10) . . . . ?
C37 C38 C39 C45 -178.3(6) . . . . ?
C37A C38A C39A C40A -2.9(11) . . . . ?
C37A C38A C39A C45A -178.7(7) . . . . ?
C38 C37 C41 C42 63.0(8) . . . . ?
C38 C37 C41 C43 -175.3(6) . . . . ?
C38 C37 C41 C44 -55.4(8) . . . . ?
C38 C39 C40 C35 1.0(9) . . . . ?
C38 C39 C45 C46 -8.9(11) . . . . ?
C38 C39 C45 C47 112.3(8) . . . . ?
C38 C39 C45 C48 -130.3(8) . . . . ?
C38A C37A C41A C42A -124.8(8) . . . . ?
C38A C37A C41A C43A 117.1(9) . . . . ?
C38A C37A C41A C44A -14.7(12) . . . . ?
C38A C37A C41A C42" 156(2) . . . . ?
C38A C37A C41A C43" 49.1(17) . . . . ?
C38A C37A C41A C44" -55(2) . . . . ?
C38A C39A C40A C35A 1.7(10) . . . . ?
C38A C39A C45A C46A 116.3(8) . . . . ?
C38A C39A C45A C47A -127.0(8) . . . . ?
C38A C39A C45A C48A -1.0(12) . . . . ?
C38A C39A C45A C46" 62.6(16) . . . . ?
C38A C39A C45A C47" -160.5(19) . . . . ?
C38A C39A C45A C48" -48.2(17) . . . . ?
C40 C35 C36 C37 -2.9(9) . . . . ?
C40 C39 C45 C46 174.1(7) . . . . ?
C40 C39 C45 C47 -64.7(9) . . . . ?
C40 C39 C45 C48 52.7(9) . . . . ?
C40A C35A C36A C37A -3.9(11) . . . . ?
C40A C39A C45A C46A -59.4(9) . . . . ?
C40A C39A C45A C47A 57.3(10) . . . . ?
C40A C39A C45A C48A -176.7(8) . . . . ?
C40A C39A C45A C46" -113.1(16) . . . . ?
C40A C39A C45A C47" 24(2) . . . . ?
C40A C39A C45A C48" 136.1(16) . . . . ?
C41 C37 C38 C39 176.3(6) . . . . ?
C41A C37A C38A C39A 177.9(8) . . . . ?
C45 C39 C40 C35 178.2(6) . . . . ?
C45A C39A C40A C35A 177.6(6) . . . . ?
Yb2 N1A C1A C2A -69.0(7) . . . . ?
Yb2 N1A C1A C6A 109.2(5) . . . . ?
Yb2 N1A C12A C7A -131.5(5) . . . . ?
Yb2 N1A C12A C11A 46.8(7) . . . . ?
Yb2 C8S C9S C10S 62.4(7) . . . . ?
Yb2 C8S C13S C12S -62.6(7) . . . . ?
Yb2 C9S C10S C11S 66.0(6) . . . . ?
Yb2 C10S C11S C12S 66.1(7) . . . . ?
Yb2 C11A C12A N1A -36.9(6) . . . . ?
Yb2 C11A C12A C7A 141.3(6) . . . . ?
Yb2 C11A C35A C36A 101.1(6) . . . . ?
Yb2 C11A C35A C40A -91.3(6) . . . . ?
Yb2 C11S C12S C13S 65.9(7) . . . . ?
Yb2 C12S C13S C8S 64.1(7) . . . . ?
Yb2 C35A C36A C37A -108.3(7) . . . . ?
Yb2 C35A C40A C39A 110.7(6) . . . . ?
C02J C4 C5 C6 -179.2(9) . . . . ?
C31A C9A C10A C11A -160.2(8) . . . . ?
Yb1' N1 C1 C2 -46.5(8) . . . . ?
Yb1' N1 C1 C6 130.6(5) . . . . ?
Yb1' N1 C12 Yb1 20.9(4) . . . . ?
Yb1' N1 C12 C7 -110.0(6) . . . . ?
Yb1' N1 C12 C11 65.7(8) . . . . ?
Yb1' C1 C2 C3 140.0(6) . . . . ?
Yb1' C1 C2 C13 -45.4(7) . . . . ?
Yb1' C1 C6 C5 -117.8(7) . . . . ?
Yb1' C1 C6 C7 59.7(7) . . . . ?
Yb1' C1S C2S Yb1 -13.6(3) . . . . ?
Yb1' C1S C2S C3S -76.8(8) . . . . ?
Yb1' C1S C6S Yb1 32.0(3) . . . . ?
Yb1' C1S C6S C5S 95.4(7) . . . . ?
Yb1' C2 C3 C4 88.4(10) . . . . ?
Yb1' C2 C13 C14 94.9(7) . . . . ?
Yb1' C2 C13 C18 -94.2(7) . . . . ?
Yb1' C2S C3S Yb1 14.8(3) . . . . ?
Yb1' C2S C3S C4S -49.2(8) . . . . ?
Yb1' C5S C6S Yb1 -12.4(4) . . . . ?
Yb1' C5S C6S C1S -78.2(7) . . . . ?
Yb1' C13 C14 C15 -106.2(7) . . . . ?
Yb1' C13 C18 C17 108.2(7) . . . . ?
Yb2' N1A C1A C2A -49.2(7) . . . . ?
Yb2' N1A C1A C6A 129.1(5) . . . . ?
Yb2' N1A C12A C7A -111.2(6) . . . . ?
Yb2' N1A C12A C11A 67.1(9) . . . . ?
Yb2' C1A C2A C3A 138.3(5) . . . . ?
Yb2' C1A C2A C13A -44.9(6) . . . . ?
Yb2' C1A C6A C5A -116.7(7) . . . . ?
Yb2' C1A C6A C7A 59.7(8) . . . . ?
Yb2' C8S C9S C10S 92.3(7) . . . . ?
Yb2' C8S C13S C12S -75.9(8) . . . . ?
Yb2' C9S C10S C11S 77.9(8) . . . . ?
Yb2' C10S C11S C12S 49.9(8) . . . . ?
Yb2' C13A C14A C15A -105.0(6) . . . . ?
Yb2' C13A C18A C17A 104.7(5) . . . . ?
C27 C4 C5 C6 -178.5(8) . . . . ?
C31" C9A C10A C11A 166.1(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.221 0.221 -0.221 953.9 157.0 '2 toluene'

