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

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

data_smbianph
_database_code_depnum_ccdc_archive 'CCDC 2022601'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H68 N2 Sm'
_chemical_formula_weight         1267.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.0258(7)
_cell_length_b                   18.9888(11)
_cell_length_c                   13.8042(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.2396(17)
_cell_angle_gamma                90
_cell_volume                     3137.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      30.07

_exptl_crystal_description       stick
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.985
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source\^A                \^A
_diffrn_measurement_device_type  Â
_diffrn_measurement_method\^A    \^A
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32264
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10867
_reflns_number_gt                8567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

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

_computing_data_collection       APEX3
_computing_cell_refinement\^A    Â
_computing_data_reduction        Â
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.397(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10867
_refine_ls_number_parameters     797
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.54755(3) 0.39538(3) 0.41044(3) 0.01588(12) Uani 1 1 d . . . . .
N1 N 0.4200(6) 0.4756(4) 0.2785(5) 0.0131(16) Uani 1 1 d . . . . .
N2 N 0.5126(6) 0.4932(4) 0.5060(6) 0.0137(18) Uani 1 1 d . U . . .
C1 C 0.3694(7) 0.5135(5) 0.3324(8) 0.012(2) Uani 1 1 d . . . . .
C2 C 0.4128(8) 0.5239(5) 0.4399(8) 0.016(2) Uani 1 1 d . . . . .
C3 C 0.3390(6) 0.5716(4) 0.4672(6) 0.0124(19) Uani 1 1 d . . . . .
C4 C 0.2447(7) 0.5835(5) 0.3704(7) 0.016(2) Uani 1 1 d . . . . .
C5 C 0.2587(7) 0.5492(4) 0.2867(6) 0.0127(19) Uani 1 1 d . . . . .
C6 C 0.1723(7) 0.5537(5) 0.1889(7) 0.021(2) Uani 1 1 d . . . . .
H6A H 0.1775 0.5309 0.1297 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0749(8) 0.5930(5) 0.1774(7) 0.022(2) Uani 1 1 d . . . . .
H7A H 0.0153 0.5956 0.1100 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0645(7) 0.6266(5) 0.2596(7) 0.022(2) Uani 1 1 d . . . . .
H8A H -0.0014 0.6527 0.2487 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1516(7) 0.6233(5) 0.3624(7) 0.018(2) Uani 1 1 d . . . . .
C10 C 0.1544(8) 0.6556(5) 0.4553(7) 0.023(2) Uani 1 1 d . . . . .
H10A H 0.0931 0.6834 0.4536 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2456(8) 0.6470(5) 0.5482(8) 0.022(2) Uani 1 1 d . . . . .
H11A H 0.2463 0.6701 0.6096 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3400(7) 0.6046(4) 0.5566(7) 0.017(2) Uani 1 1 d . . . . .
H12A H 0.4017 0.5994 0.6222 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3920(7) 0.4948(5) 0.1729(7) 0.014(2) Uani 1 1 d . . . . .
C14 C 0.4040(7) 0.5644(5) 0.1442(7) 0.015(2) Uani 1 1 d . . . . .
C15 C 0.3670(7) 0.5819(5) 0.0385(7) 0.015(2) Uani 1 1 d . . . . .
H15A H 0.3750 0.6291 0.0198 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3186(7) 0.5327(5) -0.0413(6) 0.0137(19) Uani 1 1 d . . . . .
C17 C 0.3113(7) 0.4644(5) -0.0128(7) 0.014(2) Uani 1 1 d . . . . .
H17A H 0.2820 0.4294 -0.0659 0.017 Uiso 1 1 calc R U . . .
C18 C 0.3465(8) 0.4450(5) 0.0941(8) 0.016(2) Uani 1 1 d . . . . .
C19 C 0.4654(7) 0.6198(4) 0.2276(6) 0.015(2) Uani 1 1 d . . . . .
H19A H 0.4457 0.6102 0.2894 0.018 Uiso 1 1 calc R U . . .
C20 C 0.4259(7) 0.6928(5) 0.1916(6) 0.018(2) Uani 1 1 d . . . . .
C21 C 0.4796(8) 0.7377(5) 0.1475(7) 0.027(2) Uani 1 1 d . . . . .
H21A H 0.5472 0.7225 0.1432 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4387(10) 0.8034(7) 0.1096(9) 0.038(4) Uani 1 1 d . . . . .
H22A H 0.4777 0.8330 0.0802 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3390(9) 0.8258(6) 0.1152(9) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.3091 0.8709 0.0894 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2845(9) 0.7816(6) 0.1585(9) 0.038(3) Uani 1 1 d . . . . .
H24A H 0.2167 0.7967 0.1624 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3259(8) 0.7170(5) 0.1958(7) 0.024(2) Uani 1 1 d . . . . .
H25A H 0.2866 0.6876 0.2252 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5919(7) 0.6130(5) 0.2674(7) 0.018(2) Uani 1 1 d . . . . .
C27 C 0.6456(9) 0.5756(6) 0.2158(9) 0.029(3) Uani 1 1 d . . . . .
H27A H 0.6023 0.5511 0.1529 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7637(9) 0.5728(6) 0.2539(8) 0.037(3) Uani 1 1 d . . . . .
H28A H 0.7995 0.5467 0.2174 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8253(8) 0.6088(6) 0.3449(8) 0.035(3) Uani 1 1 d . . . . .
H29A H 0.9045 0.6082 0.3707 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7741(8) 0.6454(6) 0.3988(9) 0.035(3) Uani 1 1 d . . . . .
H30A H 0.8175 0.6697 0.4619 0.042 Uiso 1 1 calc R U . . .
C31 C 0.6579(8) 0.6467(5) 0.3604(7) 0.027(2) Uani 1 1 d . . . . .
H31A H 0.6228 0.6713 0.3990 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3351(8) 0.3705(5) 0.1250(7) 0.015(2) Uani 1 1 d . . . . .
H32A H 0.3232 0.3745 0.1920 0.018 Uiso 1 1 calc R U . . .
C33 C 0.2328(7) 0.3323(4) 0.0493(7) 0.016(2) Uani 1 1 d . . . . .
C34 C 0.1304(8) 0.3497(5) 0.0511(8) 0.028(2) Uani 1 1 d . . . . .
H34A H 0.1266 0.3838 0.0999 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0337(8) 0.3180(5) -0.0175(8) 0.034(3) Uani 1 1 d . . . . .
H35A H -0.0359 0.3303 -0.0148 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0367(10) 0.2688(6) -0.0896(8) 0.032(3) Uani 1 1 d . . . . .
H36A H -0.0302 0.2471 -0.1366 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1380(8) 0.2516(5) -0.0928(8) 0.028(2) Uani 1 1 d . . . . .
H37A H 0.1417 0.2172 -0.1412 0.033 Uiso 1 1 calc R U . . .
C38 C 0.2339(8) 0.2844(5) -0.0253(7) 0.028(2) Uani 1 1 d . . . . .
H38A H 0.3029 0.2737 -0.0304 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4449(8) 0.3282(5) 0.1545(7) 0.019(2) Uani 1 1 d . . . . .
C40 C 0.5443(7) 0.3616(5) 0.1696(7) 0.024(2) Uani 1 1 d . . . . .
H40A H 0.5451 0.4114 0.1622 0.029 Uiso 1 1 calc R U . . .
C41 C 0.6428(9) 0.3242(6) 0.1951(8) 0.036(3) Uani 1 1 d . . . . .
H41A H 0.7103 0.3485 0.2060 0.043 Uiso 1 1 calc R U . . .
C42 C 0.6433(10) 0.2525(7) 0.2048(9) 0.036(3) Uani 1 1 d . . . . .
H42A H 0.7101 0.2267 0.2187 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5464(10) 0.2179(6) 0.1943(8) 0.038(3) Uani 1 1 d . . . . .
H43A H 0.5469 0.1684 0.2039 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4474(9) 0.2559(6) 0.1695(8) 0.027(3) Uani 1 1 d . . . . .
H44A H 0.3809 0.2320 0.1628 0.032 Uiso 1 1 calc R U . . .
C45 C 0.5315(8) 0.4883(5) 0.6140(7) 0.014(2) Uani 1 1 d . . . . .
C46 C 0.6369(7) 0.5088(4) 0.6886(7) 0.0136(19) Uani 1 1 d . . . . .
C47 C 0.6540(8) 0.5127(5) 0.7933(7) 0.018(2) Uani 1 1 d . . . . .
H47A H 0.7244 0.5288 0.8423 0.022 Uiso 1 1 calc R U . . .
C48 C 0.5727(8) 0.4942(5) 0.8311(8) 0.021(2) Uani 1 1 d . . . . .
C49 C 0.4741(7) 0.4649(4) 0.7562(7) 0.015(2) Uani 1 1 d . . . . .
H49A H 0.4195 0.4472 0.7794 0.017 Uiso 1 1 calc R U . . .
C50 C 0.4536(7) 0.4608(5) 0.6512(7) 0.014(2) Uani 1 1 d . . . . .
C51 C 0.7281(7) 0.5252(5) 0.6474(6) 0.018(2) Uani 1 1 d . . . . .
H51A H 0.6971 0.5630 0.5932 0.021 Uiso 1 1 calc R U . . .
C52 C 0.7504(9) 0.4617(6) 0.5898(9) 0.016(3) Uani 1 1 d . . . . .
C53 C 0.7706(8) 0.4716(6) 0.4995(8) 0.020(3) Uani 1 1 d . . . . .
H53A H 0.7691 0.5179 0.4728 0.024 Uiso 1 1 calc R U . . .
C54 C 0.7928(8) 0.4154(5) 0.4477(8) 0.023(3) Uani 1 1 d . . . . .
H54A H 0.8070 0.4228 0.3861 0.028 Uiso 1 1 calc R U . . .
C55 C 0.7943(8) 0.3477(6) 0.4867(9) 0.020(3) Uani 1 1 d . U . . .
H55A H 0.8099 0.3088 0.4513 0.025 Uiso 1 1 calc R U . . .
C56 C 0.7735(9) 0.3363(7) 0.5756(10) 0.023(3) Uani 1 1 d . . . . .
H56A H 0.7746 0.2899 0.6020 0.027 Uiso 1 1 calc R U . . .
C57 C 0.7506(5) 0.3945(9) 0.6268(5) 0.0190(16) Uani 1 1 d . . . . .
H57A H 0.7350 0.3873 0.6877 0.023 Uiso 1 1 calc R U . . .
C58 C 0.8317(7) 0.5554(5) 0.7320(7) 0.016(2) Uani 1 1 d . . . . .
C59 C 0.9234(7) 0.5139(5) 0.7904(7) 0.028(2) Uani 1 1 d . . . . .
H59A H 0.9236 0.4654 0.7737 0.033 Uiso 1 1 calc R U . . .
C60 C 1.0146(9) 0.5425(7) 0.8729(9) 0.032(3) Uani 1 1 d . . . . .
H60A H 1.0760 0.5134 0.9132 0.038 Uiso 1 1 calc R U . . .
C61 C 1.0152(8) 0.6127(7) 0.8956(7) 0.035(3) Uani 1 1 d . . . . .
H61A H 1.0782 0.6325 0.9509 0.042 Uiso 1 1 calc R U . . .
C62 C 0.9258(9) 0.6547(6) 0.8392(8) 0.037(3) Uani 1 1 d . . . . .
H62A H 0.9258 0.7032 0.8560 0.044 Uiso 1 1 calc R U . . .
C63 C 0.8353(8) 0.6253(5) 0.7573(7) 0.027(2) Uani 1 1 d . . . . .
H63A H 0.7739 0.6546 0.7177 0.032 Uiso 1 1 calc R U . . .
C64 C 0.3526(7) 0.4222(4) 0.5728(7) 0.018(2) Uani 1 1 d . . . . .
H64A H 0.3137 0.4566 0.5150 0.022 Uiso 1 1 calc R U . . .
C65 C 0.3873(8) 0.3608(5) 0.5212(7) 0.019(2) Uani 1 1 d . . . . .
C66 C 0.3237(7) 0.3449(5) 0.4168(7) 0.017(2) Uani 1 1 d . . . . .
H66A H 0.2608 0.3733 0.3783 0.020 Uiso 1 1 calc R U . . .
C67 C 0.3494(8) 0.2884(6) 0.3667(9) 0.019(3) Uani 1 1 d . . . . .
H67A H 0.3038 0.2776 0.2954 0.023 Uiso 1 1 calc R U . . .
C68 C 0.4448(9) 0.2469(5) 0.4234(8) 0.024(3) Uani 1 1 d . . . . .
H68A H 0.4650 0.2085 0.3904 0.029 Uiso 1 1 calc R U . . .
C69 C 0.5076(8) 0.2634(5) 0.5274(7) 0.019(2) Uani 1 1 d . . . . .
H69A H 0.5707 0.2352 0.5664 0.022 Uiso 1 1 calc R U . . .
C70 C 0.4811(8) 0.3190(5) 0.5754(8) 0.020(2) Uani 1 1 d . . . . .
H70A H 0.5269 0.3297 0.6467 0.024 Uiso 1 1 calc R U . . .
C71 C 0.2654(6) 0.3982(9) 0.6148(5) 0.0200(18) Uani 1 1 d . . . . .
C72 C 0.2649(8) 0.3358(5) 0.6580(8) 0.028(2) Uani 1 1 d . . . . .
H72A H 0.3228 0.3030 0.6657 0.033 Uiso 1 1 calc R U . . .
C73 C 0.1820(10) 0.3176(6) 0.6918(9) 0.041(3) Uani 1 1 d . . . . .
H73A H 0.1829 0.2724 0.7215 0.050 Uiso 1 1 calc R U . . .
C74 C 0.0982(11) 0.3641(8) 0.6830(10) 0.039(4) Uani 1 1 d . . . . .
H74A H 0.0416 0.3510 0.7067 0.046 Uiso 1 1 calc R U . . .
C75 C 0.0959(9) 0.4286(7) 0.6408(9) 0.029(3) Uani 1 1 d . . . . .
H75A H 0.0379 0.4608 0.6348 0.035 Uiso 1 1 calc R U . . .
C76 C 0.1808(8) 0.4480(5) 0.6054(7) 0.021(2) Uani 1 1 d . . . . .
H76A H 0.1809 0.4933 0.5761 0.025 Uiso 1 1 calc R U . . .
C77 C 0.2774(7) 0.5548(5) -0.1556(7) 0.020(2) Uani 1 1 d . . . . .
H77A H 0.2441 0.5142 -0.2010 0.030 Uiso 1 1 calc R U . . .
H77B H 0.3403 0.5727 -0.1705 0.030 Uiso 1 1 calc R U . . .
H77C H 0.2212 0.5920 -0.1694 0.030 Uiso 1 1 calc R U . . .
C78 C 0.5928(8) 0.5013(6) 0.9438(8) 0.024(2) Uani 1 1 d . . . . .
H78A H 0.6686 0.4854 0.9872 0.036 Uiso 1 1 calc R U . . .
H78B H 0.5386 0.4724 0.9591 0.036 Uiso 1 1 calc R U . . .
H78C H 0.5843 0.5507 0.9596 0.036 Uiso 1 1 calc R U . . .
C1S C 0.9710(8) 0.2987(6) 0.3033(9) 0.038(3) Uani 1 1 d . . . . .
C2S C 1.0203(12) 0.3557(11) 0.3608(14) 0.067(5) Uani 1 1 d . . . . .
H2SA H 1.0640 0.3498 0.4339 0.080 Uiso 1 1 calc R U . . .
C3S C 1.0105(14) 0.4203(11) 0.3194(17) 0.078(7) Uani 1 1 d . . . . .
H3SA H 1.0419 0.4598 0.3635 0.093 Uiso 1 1 calc R U . . .
C4S C 0.9539(12) 0.4290(8) 0.2111(15) 0.065(5) Uani 1 1 d . . . . .
H4SA H 0.9515 0.4735 0.1787 0.079 Uiso 1 1 calc R U . . .
C5S C 0.9023(11) 0.3720(8) 0.1534(11) 0.050(4) Uani 1 1 d . . . . .
H5SA H 0.8591 0.3775 0.0801 0.060 Uiso 1 1 calc R U . . .
C6S C 0.9110(9) 0.3064(7) 0.1983(8) 0.041(3) Uani 1 1 d . . . . .
H6SA H 0.8753 0.2669 0.1562 0.049 Uiso 1 1 calc R U . . .
C7S C 0.9819(10) 0.2290(8) 0.3560(11) 0.076(5) Uani 1 1 d . . . . .
H7SA H 0.9133 0.2018 0.3206 0.115 Uiso 1 1 calc R U . . .
H7SB H 0.9941 0.2361 0.4301 0.115 Uiso 1 1 calc R U . . .
H7SC H 1.0453 0.2034 0.3519 0.115 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N2 2.424(8) . ?
Sm1 N1 2.451(7) . ?
Sm1 C53 3.038(10) . ?
Sm1 C54 3.053(10) . ?
N1 C1 1.376(11) . ?
N1 C13 1.405(10) . ?
N2 C2 1.388(12) . ?
N2 C45 1.414(11) . ?
C1 C2 1.378(13) . ?
C1 C5 1.489(12) . ?
C2 C3 1.474(12) . ?
C3 C12 1.380(11) . ?
C3 C4 1.432(11) . ?
C4 C9 1.396(12) . ?
C4 C5 1.400(12) . ?
C5 C6 1.378(11) . ?
C6 C7 1.426(12) . ?
C6 H6A 0.9500 . ?
C7 C8 1.354(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.426(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.409(12) . ?
C10 C11 1.371(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.435(12) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.386(13) . ?
C13 C14 1.406(13) . ?
C14 C15 1.384(12) . ?
C14 C19 1.531(12) . ?
C15 C16 1.392(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.370(12) . ?
C16 C77 1.512(11) . ?
C17 C18 1.410(12) . ?
C17 H17A 0.9500 . ?
C18 C32 1.501(13) . ?
C19 C20 1.494(12) . ?
C19 C26 1.523(11) . ?
C19 H19A 1.0000 . ?
C20 C21 1.386(13) . ?
C20 C25 1.404(13) . ?
C21 C22 1.375(15) . ?
C21 H21A 0.9500 . ?
C22 C23 1.397(17) . ?
C22 H22A 0.9500 . ?
C23 C24 1.379(15) . ?
C23 H23A 0.9500 . ?
C24 C25 1.358(14) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.375(14) . ?
C26 C31 1.388(12) . ?
C27 C28 1.417(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.376(14) . ?
C28 H28A 0.9500 . ?
C29 C30 1.367(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.394(13) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.515(12) . ?
C32 C39 1.548(12) . ?
C32 H32A 1.0000 . ?
C33 C34 1.384(13) . ?
C33 C38 1.379(12) . ?
C34 C35 1.380(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(15) . ?
C35 H35A 0.9500 . ?
C36 C37 1.377(14) . ?
C36 H36A 0.9500 . ?
C37 C38 1.378(12) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.386(14) . ?
C39 C40 1.383(13) . ?
C40 C41 1.384(13) . ?
C40 H40A 0.9500 . ?
C41 C42 1.369(15) . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(16) . ?
C42 H42A 0.9500 . ?
C43 C44 1.397(14) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C50 1.406(13) . ?
C45 C46 1.408(12) . ?
C46 C47 1.375(12) . ?
C46 C51 1.537(12) . ?
C47 C48 1.398(14) . ?
C47 H47A 0.9500 . ?
C48 C49 1.407(12) . ?
C48 C78 1.478(13) . ?
C49 C50 1.367(12) . ?
C49 H49A 0.9500 . ?
C50 C64 1.522(12) . ?
C51 C58 1.507(11) . ?
C51 C52 1.533(14) . ?
C51 H51A 1.0000 . ?
C52 C53 1.385(15) . ?
C52 C57 1.374(18) . ?
C53 C54 1.377(13) . ?
C53 H53A 0.9500 . ?
C54 C55 1.391(15) . ?
C54 H54A 0.9500 . ?
C55 C56 1.375(17) . ?
C55 H55A 0.9500 . ?
C56 C57 1.406(18) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C63 1.368(12) . ?
C58 C59 1.392(12) . ?
C59 C60 1.391(14) . ?
C59 H59A 0.9500 . ?
C60 C61 1.370(16) . ?
C60 H60A 0.9500 . ?
C61 C62 1.372(15) . ?
C61 H61A 0.9500 . ?
C62 C63 1.389(13) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C65 1.524(11) . ?
C64 C71 1.534(12) . ?
C64 H64A 1.0000 . ?
C65 C70 1.400(13) . ?
C65 C66 1.383(12) . ?
C66 C67 1.387(13) . ?
C66 H66A 0.9500 . ?
C67 C68 1.417(14) . ?
C67 H67A 0.9500 . ?
C68 C69 1.378(14) . ?
C68 H68A 0.9500 . ?
C69 C70 1.363(13) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C72 1.328(18) . ?
C71 C76 1.418(15) . ?
C72 C73 1.379(14) . ?
C72 H72A 0.9500 . ?
C73 C74 1.372(17) . ?
C73 H73A 0.9500 . ?
C74 C75 1.351(14) . ?
C74 H74A 0.9500 . ?
C75 C76 1.423(15) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C1S C6S 1.356(14) . ?
C1S C2S 1.35(2) . ?
C1S C7S 1.489(16) . ?
C2S C3S 1.34(2) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.39(2) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.354(17) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.377(17) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sm1 N1 73.2(2) . . ?
N2 Sm1 C53 76.7(3) . . ?
N1 Sm1 C53 105.3(3) . . ?
N2 Sm1 C54 102.8(2) . . ?
N1 Sm1 C54 113.9(2) . . ?
C53 Sm1 C54 26.1(3) . . ?
C1 N1 C13 116.2(7) . . ?
C1 N1 Sm1 104.6(5) . . ?
C13 N1 Sm1 139.1(6) . . ?
C2 N2 C45 116.7(8) . . ?
C2 N2 Sm1 107.0(6) . . ?
C45 N2 Sm1 122.1(6) . . ?
N1 C1 C2 125.2(8) . . ?
N1 C1 C5 126.8(8) . . ?
C2 C1 C5 108.0(8) . . ?
N2 C2 C1 121.9(9) . . ?
N2 C2 C3 128.8(9) . . ?
C1 C2 C3 109.3(8) . . ?
C12 C3 C4 117.7(7) . . ?
C12 C3 C2 137.0(8) . . ?
C4 C3 C2 105.3(7) . . ?
C9 C4 C5 125.4(8) . . ?
C9 C4 C3 123.9(8) . . ?
C5 C4 C3 110.7(7) . . ?
C6 C5 C4 117.2(8) . . ?
C6 C5 C1 136.4(8) . . ?
C4 C5 C1 106.3(7) . . ?
C5 C6 C7 119.2(8) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C8 C7 C6 122.2(8) . . ?
C8 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C7 C8 C9 120.7(8) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C4 C9 C10 117.0(8) . . ?
C4 C9 C8 115.3(8) . . ?
C10 C9 C8 127.7(8) . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 122.7(9) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C3 C12 C11 118.5(8) . . ?
C3 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C18 C13 C14 118.8(8) . . ?
C18 C13 N1 119.5(8) . . ?
C14 C13 N1 121.7(8) . . ?
C15 C14 C13 119.4(8) . . ?
C15 C14 C19 119.3(8) . . ?
C13 C14 C19 121.1(8) . . ?
C14 C15 C16 122.3(8) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
C17 C16 C15 118.0(8) . . ?
C17 C16 C77 121.8(8) . . ?
C15 C16 C77 120.2(8) . . ?
C16 C17 C18 121.2(8) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C13 C18 C17 120.3(8) . . ?
C13 C18 C32 118.7(8) . . ?
C17 C18 C32 121.0(9) . . ?
C20 C19 C26 112.4(7) . . ?
C20 C19 C14 112.1(7) . . ?
C26 C19 C14 112.5(7) . . ?
C20 C19 H19A 106.4 . . ?
C26 C19 H19A 106.4 . . ?
C14 C19 H19A 106.4 . . ?
C21 C20 C25 117.0(9) . . ?
C21 C20 C19 123.4(8) . . ?
C25 C20 C19 119.5(8) . . ?
C20 C21 C22 122.6(10) . . ?
C20 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C23 C22 C21 119.0(11) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C24 C23 C22 119.1(10) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C25 C24 C23 121.3(11) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C20 121.1(10) . . ?
C24 C25 H25A 119.5 . . ?
C20 C25 H25A 119.5 . . ?
C27 C26 C31 117.5(9) . . ?
C27 C26 C19 123.8(8) . . ?
C31 C26 C19 118.8(8) . . ?
C26 C27 C28 121.8(10) . . ?
C26 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C27 C28 C29 118.4(10) . . ?
C27 C28 H28A 120.8 . . ?
C29 C28 H28A 120.8 . . ?
C30 C29 C28 121.0(10) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C31 C30 C29 119.5(10) . . ?
C31 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C30 C31 C26 121.8(10) . . ?
C30 C31 H31A 119.1 . . ?
C26 C31 H31A 119.1 . . ?
C18 C32 C33 114.4(8) . . ?
C18 C32 C39 112.3(9) . . ?
C33 C32 C39 113.8(8) . . ?
C18 C32 H32A 105.1 . . ?
C33 C32 H32A 105.1 . . ?
C39 C32 H32A 105.1 . . ?
C34 C33 C38 117.7(8) . . ?
C34 C33 C32 117.7(8) . . ?
C38 C33 C32 124.5(8) . . ?
C33 C34 C35 120.6(9) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C36 C35 C34 120.9(10) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C37 C36 C35 119.0(10) . . ?
C37 C36 H36A 120.5 . . ?
C35 C36 H36A 120.5 . . ?
C36 C37 C38 119.7(10) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C33 C38 C37 122.0(9) . . ?
C33 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C44 C39 C40 117.8(9) . . ?
C44 C39 C32 121.2(9) . . ?
C40 C39 C32 121.0(9) . . ?
C41 C40 C39 121.4(10) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C42 C41 C40 120.3(11) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C43 C42 C41 119.6(11) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C42 C43 C44 119.8(11) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
C39 C44 C43 120.9(10) . . ?
C39 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
N2 C45 C50 124.0(8) . . ?
N2 C45 C46 117.8(8) . . ?
C50 C45 C46 118.1(8) . . ?
C47 C46 C45 119.4(8) . . ?
C47 C46 C51 123.4(8) . . ?
C45 C46 C51 117.3(7) . . ?
C48 C47 C46 123.1(9) . . ?
C48 C47 H47A 118.4 . . ?
C46 C47 H47A 118.4 . . ?
C47 C48 C49 115.5(9) . . ?
C47 C48 C78 121.6(8) . . ?
C49 C48 C78 122.7(9) . . ?
C50 C49 C48 122.8(8) . . ?
C50 C49 H49A 118.6 . . ?
C48 C49 H49A 118.6 . . ?
C49 C50 C45 119.9(8) . . ?
C49 C50 C64 122.2(8) . . ?
C45 C50 C64 117.7(8) . . ?
C58 C51 C52 114.0(7) . . ?
C58 C51 C46 112.1(7) . . ?
C52 C51 C46 111.4(8) . . ?
C58 C51 H51A 106.2 . . ?
C52 C51 H51A 106.2 . . ?
C46 C51 H51A 106.2 . . ?
C53 C52 C57 119.1(10) . . ?
C53 C52 C51 120.2(10) . . ?
C57 C52 C51 120.7(10) . . ?
C52 C53 C54 121.1(11) . . ?
C52 C53 Sm1 79.0(6) . . ?
C54 C53 Sm1 77.6(6) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
Sm1 C53 H53A 114.4 . . ?
C53 C54 C55 119.3(10) . . ?
C53 C54 Sm1 76.3(6) . . ?
C55 C54 Sm1 78.7(6) . . ?
C53 C54 H54A 120.4 . . ?
C55 C54 H54A 120.4 . . ?
Sm1 C54 H54A 115.4 . . ?
C56 C55 C54 120.9(11) . . ?
C56 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C55 C56 C57 118.7(11) . . ?
C55 C56 H56A 120.7 . . ?
C57 C56 H56A 120.7 . . ?
C52 C57 C56 120.9(8) . . ?
C52 C57 H57A 119.5 . . ?
C56 C57 H57A 119.5 . . ?
C63 C58 C59 117.8(8) . . ?
C63 C58 C51 119.8(8) . . ?
C59 C58 C51 122.3(8) . . ?
C60 C59 C58 120.9(10) . . ?
C60 C59 H59A 119.5 . . ?
C58 C59 H59A 119.5 . . ?
C61 C60 C59 119.6(10) . . ?
C61 C60 H60A 120.2 . . ?
C59 C60 H60A 120.2 . . ?
C60 C61 C62 120.6(10) . . ?
C60 C61 H61A 119.7 . . ?
C62 C61 H61A 119.7 . . ?
C63 C62 C61 119.2(10) . . ?
C63 C62 H62A 120.4 . . ?
C61 C62 H62A 120.4 . . ?
C58 C63 C62 122.0(9) . . ?
C58 C63 H63A 119.0 . . ?
C62 C63 H63A 119.0 . . ?
C65 C64 C50 111.6(7) . . ?
C65 C64 C71 110.5(8) . . ?
C50 C64 C71 115.8(8) . . ?
C65 C64 H64A 106.1 . . ?
C50 C64 H64A 106.1 . . ?
C71 C64 H64A 106.1 . . ?
C70 C65 C66 118.0(9) . . ?
C70 C65 C64 122.7(8) . . ?
C66 C65 C64 119.3(8) . . ?
C67 C66 C65 121.7(9) . . ?
C67 C66 H66A 119.1 . . ?
C65 C66 H66A 119.1 . . ?
C66 C67 C68 119.1(10) . . ?
C66 C67 H67A 120.5 . . ?
C68 C67 H67A 120.5 . . ?
C69 C68 C67 118.7(10) . . ?
C69 C68 H68A 120.7 . . ?
C67 C68 H68A 120.7 . . ?
C70 C69 C68 121.5(10) . . ?
C70 C69 H69A 119.3 . . ?
C68 C69 H69A 119.3 . . ?
C69 C70 C65 121.0(9) . . ?
C69 C70 H70A 119.5 . . ?
C65 C70 H70A 119.5 . . ?
C72 C71 C76 119.7(8) . . ?
C72 C71 C64 124.7(10) . . ?
C76 C71 C64 115.6(12) . . ?
C71 C72 C73 121.2(10) . . ?
C71 C72 H72A 119.4 . . ?
C73 C72 H72A 119.4 . . ?
C72 C73 C74 120.8(12) . . ?
C72 C73 H73A 119.6 . . ?
C74 C73 H73A 119.6 . . ?
C75 C74 C73 120.2(13) . . ?
C75 C74 H74A 119.9 . . ?
C73 C74 H74A 119.9 . . ?
C74 C75 C76 119.7(12) . . ?
C74 C75 H75A 120.2 . . ?
C76 C75 H75A 120.2 . . ?
C71 C76 C75 118.5(10) . . ?
C71 C76 H76A 120.8 . . ?
C75 C76 H76A 120.8 . . ?
C16 C77 H77A 109.5 . . ?
C16 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C16 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C48 C78 H78A 109.5 . . ?
C48 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C48 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C6S C1S C2S 118.9(14) . . ?
C6S C1S C7S 121.4(12) . . ?
C2S C1S C7S 119.7(14) . . ?
C3S C2S C1S 122.9(17) . . ?
C3S C2S H2SA 118.5 . . ?
C1S C2S H2SA 118.5 . . ?
C2S C3S C4S 119.2(16) . . ?
C2S C3S H3SA 120.4 . . ?
C4S C3S H3SA 120.4 . . ?
C5S C4S C3S 117.8(15) . . ?
C5S C4S H4SA 121.1 . . ?
C3S C4S H4SA 121.1 . . ?
C4S C5S C6S 121.7(13) . . ?
C4S C5S H5SA 119.2 . . ?
C6S C5S H5SA 119.2 . . ?
C1S C6S C5S 119.2(12) . . ?
C1S C6S H6SA 120.4 . . ?
C5S C6S H6SA 120.4 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_refine_diff_density_max         1.916
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_ybarbianm
_database_code_depnum_ccdc_archive 'CCDC 2022603'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99.50 H90 N2 O2 Yb'
_chemical_formula_weight         1518.77

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'

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

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

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

_cell_length_a                   12.9233(4)
_cell_length_b                   14.4027(5)
_cell_length_c                   22.7605(7)
_cell_angle_alpha                87.8870(10)
_cell_angle_beta                 74.1140(10)
_cell_angle_gamma                67.0670(10)
_cell_volume                     3740.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.56

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1574
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    1.305
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39323
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17959
_reflns_number_gt                16446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+1.9098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17959
_refine_ls_number_parameters     1048
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.66530(2) 0.78776(2) 0.28360(2) 0.01241(3) Uani 1 1 d . . . . .
N1 N 0.51032(13) 0.73681(11) 0.32596(7) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.62836(13) 0.74511(11) 0.19726(6) 0.0114(3) Uani 1 1 d . . . . .
C1 C 0.45535(15) 0.75606(13) 0.27927(8) 0.0123(3) Uani 1 1 d . . . . .
C2 C 0.51116(15) 0.76289(13) 0.21777(8) 0.0115(3) Uani 1 1 d . . . . .
C3 C 0.42589(15) 0.78377(13) 0.18218(8) 0.0141(3) Uani 1 1 d . . . . .
C4 C 0.31955(16) 0.78867(14) 0.22407(8) 0.0153(4) Uani 1 1 d . . . . .
C5 C 0.33251(16) 0.77526(14) 0.28420(8) 0.0146(3) Uani 1 1 d . . . . .
C6 C 0.23519(17) 0.78086(15) 0.33067(9) 0.0191(4) Uani 1 1 d . . . . .
H6A H 0.238452 0.773638 0.371856 0.023 Uiso 1 1 calc R U . . .
C7 C 0.12918(17) 0.79779(17) 0.31537(10) 0.0240(4) Uani 1 1 d . . . . .
H7A H 0.062307 0.801841 0.347476 0.029 Uiso 1 1 calc R U . . .
C8 C 0.11920(17) 0.80841(17) 0.25711(10) 0.0255(4) Uani 1 1 d . . . . .
H8A H 0.047116 0.818916 0.249232 0.031 Uiso 1 1 calc R U . . .
C9 C 0.21833(17) 0.80359(16) 0.20795(9) 0.0206(4) Uani 1 1 d . . . . .
C10 C 0.22478(18) 0.81321(17) 0.14468(10) 0.0247(4) Uani 1 1 d . . . . .
H10A H 0.158746 0.821800 0.130934 0.030 Uiso 1 1 calc R U . . .
C11 C 0.32606(18) 0.81010(16) 0.10362(9) 0.0229(4) Uani 1 1 d . . . . .
H11A H 0.328100 0.817858 0.061743 0.027 Uiso 1 1 calc R U . . .
C12 C 0.42835(16) 0.79567(14) 0.12136(8) 0.0167(4) Uani 1 1 d . . . . .
H12A H 0.497201 0.794247 0.091865 0.020 Uiso 1 1 calc R U . . .
C13 C 0.46564(16) 0.68490(14) 0.37345(8) 0.0135(3) Uani 1 1 d . . . . .
C14 C 0.46681(16) 0.58849(14) 0.36149(8) 0.0143(3) Uani 1 1 d . . . . .
C15 C 0.41710(17) 0.54093(14) 0.40895(8) 0.0165(4) Uani 1 1 d . . . . .
H15A H 0.420438 0.475662 0.400220 0.020 Uiso 1 1 calc R U . . .
C16 C 0.36308(17) 0.58565(15) 0.46835(8) 0.0178(4) Uani 1 1 d . . . . .
C17 C 0.36421(17) 0.67885(15) 0.48032(8) 0.0176(4) Uani 1 1 d . . . . .
H17A H 0.327013 0.711237 0.520543 0.021 Uiso 1 1 calc R U . . .
C18 C 0.41845(16) 0.72676(14) 0.43501(8) 0.0146(3) Uani 1 1 d . . . . .
C19 C 0.52889(16) 0.53193(14) 0.29810(8) 0.0150(4) Uani 1 1 d . . . . .
H19A H 0.579471 0.566525 0.274885 0.018 Uiso 1 1 calc R U . . .
C20 C 0.61067(18) 0.42449(15) 0.30510(8) 0.0202(4) Uani 1 1 d . . . . .
C21 C 0.5840(2) 0.34068(17) 0.30182(11) 0.0321(5) Uani 1 1 d . . . . .
H21A H 0.513441 0.348455 0.293058 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6599(3) 0.24528(19) 0.31126(12) 0.0452(7) Uani 1 1 d . . . . .
H22A H 0.639738 0.188816 0.309757 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7631(3) 0.2319(2) 0.32266(11) 0.0469(8) Uani 1 1 d . . . . .
H23A H 0.815153 0.166342 0.328100 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7911(2) 0.3141(2) 0.32623(10) 0.0397(6) Uani 1 1 d . . . . .
H24A H 0.862224 0.305332 0.334618 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7153(2) 0.40988(18) 0.31756(9) 0.0287(5) Uani 1 1 d . . . . .
H25A H 0.735213 0.466181 0.320183 0.034 Uiso 1 1 calc R U . . .
C26 C 0.44866(17) 0.53165(14) 0.25987(8) 0.0163(4) Uani 1 1 d . . . . .
C27 C 0.49008(19) 0.52510(16) 0.19622(9) 0.0223(4) Uani 1 1 d . . . . .
H27A H 0.565734 0.524605 0.177750 0.027 Uiso 1 1 calc R U . . .
C28 C 0.4231(2) 0.51928(19) 0.15925(10) 0.0286(5) Uani 1 1 d . . . . .
H28A H 0.452936 0.515513 0.115950 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3134(2) 0.51893(17) 0.18505(10) 0.0261(4) Uani 1 1 d . . . . .
H29A H 0.267594 0.514120 0.159891 0.031 Uiso 1 1 calc R U . . .
C30 C 0.27126(19) 0.52571(16) 0.24823(10) 0.0244(4) Uani 1 1 d . . . . .
H30A H 0.195791 0.525704 0.266529 0.029 Uiso 1 1 calc R U . . .
C31 C 0.33777(18) 0.53253(15) 0.28528(9) 0.0210(4) Uani 1 1 d . . . . .
H31A H 0.306892 0.537870 0.328574 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3111(2) 0.53244(16) 0.51896(9) 0.0231(4) Uani 1 1 d . . . . .
H32A H 0.241612 0.582368 0.547642 0.035 Uiso 1 1 calc R U . . .
H32B H 0.369077 0.496042 0.540775 0.035 Uiso 1 1 calc R U . . .
H32C H 0.288970 0.484356 0.501344 0.035 Uiso 1 1 calc R U . . .
C33 C 0.42397(17) 0.82510(14) 0.45262(8) 0.0158(4) Uani 1 1 d . . . . .
H33A H 0.451624 0.852684 0.413182 0.019 Uiso 1 1 calc R U . . .
C34 C 0.30359(17) 0.90410(14) 0.48484(8) 0.0164(4) Uani 1 1 d . . . . .
C35 C 0.23152(19) 0.96231(16) 0.44984(9) 0.0220(4) Uani 1 1 d . . . . .
H35A H 0.258424 0.951631 0.406427 0.026 Uiso 1 1 calc R U . . .
C36 C 0.12153(19) 1.03528(17) 0.47749(10) 0.0267(4) Uani 1 1 d . . . . .
H36A H 0.073957 1.074452 0.452959 0.032 Uiso 1 1 calc R U . . .
C37 C 0.08052(19) 1.05146(17) 0.54068(10) 0.0269(5) Uani 1 1 d . . . . .
H37A H 0.005051 1.101658 0.559557 0.032 Uiso 1 1 calc R U . . .
C38 C 0.15001(19) 0.99413(16) 0.57619(9) 0.0237(4) Uani 1 1 d . . . . .
H38A H 0.121816 1.004673 0.619588 0.028 Uiso 1 1 calc R U . . .
C39 C 0.26110(18) 0.92104(15) 0.54872(9) 0.0195(4) Uani 1 1 d . . . . .
H39A H 0.308389 0.882379 0.573515 0.023 Uiso 1 1 calc R U . . .
C40 C 0.51408(17) 0.81070(14) 0.48767(8) 0.0167(4) Uani 1 1 d . . . . .
C41 C 0.5357(2) 0.74100(16) 0.53173(10) 0.0242(4) Uani 1 1 d . . . . .
H41A H 0.493391 0.698645 0.541156 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6185(2) 0.73313(18) 0.56191(11) 0.0306(5) Uani 1 1 d . . . . .
H42A H 0.631723 0.685845 0.592050 0.037 Uiso 1 1 calc R U . . .
C43 C 0.6820(2) 0.79323(17) 0.54860(11) 0.0281(5) Uani 1 1 d . . . . .
H43A H 0.738649 0.787329 0.569278 0.034 Uiso 1 1 calc R U . . .
C44 C 0.6619(2) 0.86191(17) 0.50489(11) 0.0269(5) Uani 1 1 d . . . . .
H44A H 0.705681 0.902970 0.494902 0.032 Uiso 1 1 calc R U . . .
C45 C 0.57775(18) 0.87108(16) 0.47552(9) 0.0222(4) Uani 1 1 d . . . . .
H45A H 0.563388 0.919951 0.446328 0.027 Uiso 1 1 calc R U . . .
C46 C 0.67759(15) 0.76358(13) 0.13693(8) 0.0110(3) Uani 1 1 d . . . . .
C47 C 0.75868(15) 0.68166(13) 0.09436(8) 0.0112(3) Uani 1 1 d . . . . .
C48 C 0.81893(15) 0.70040(14) 0.03718(8) 0.0132(3) Uani 1 1 d . . . . .
H48A H 0.872002 0.644723 0.008590 0.016 Uiso 1 1 calc R U . . .
C49 C 0.80382(16) 0.79735(14) 0.02089(8) 0.0151(4) Uani 1 1 d . . . . .
C50 C 0.71915(16) 0.87832(14) 0.06207(8) 0.0148(3) Uani 1 1 d . . . . .
H50A H 0.705621 0.945455 0.051080 0.018 Uiso 1 1 calc R U . . .
C51 C 0.65438(15) 0.86338(13) 0.11850(8) 0.0123(3) Uani 1 1 d . . . . .
C52 C 0.77540(15) 0.57408(13) 0.11092(8) 0.0114(3) Uani 1 1 d . . . . .
H52A H 0.709223 0.581120 0.148089 0.014 Uiso 1 1 calc R U . . .
C53 C 0.88684(16) 0.51512(13) 0.12915(8) 0.0131(3) Uani 1 1 d . . . . .
C54 C 0.88199(18) 0.45730(16) 0.17947(9) 0.0220(4) Uani 1 1 d . . . . .
H54A H 0.808307 0.459433 0.203684 0.026 Uiso 1 1 calc R U . . .
C55 C 0.9831(2) 0.39651(18) 0.19491(10) 0.0288(5) Uani 1 1 d . . . . .
H55A H 0.978161 0.356698 0.228968 0.035 Uiso 1 1 calc R U . . .
C56 C 1.09117(19) 0.39396(16) 0.16057(10) 0.0249(4) Uani 1 1 d . . . . .
H56A H 1.160377 0.353053 0.171178 0.030 Uiso 1 1 calc R U . . .
C57 C 1.09702(17) 0.45156(16) 0.11079(9) 0.0213(4) Uani 1 1 d . . . . .
H57A H 1.170609 0.450367 0.087107 0.026 Uiso 1 1 calc R U . . .
C58 C 0.99595(16) 0.51112(15) 0.09523(9) 0.0172(4) Uani 1 1 d . . . . .
H58A H 1.001434 0.549926 0.060712 0.021 Uiso 1 1 calc R U . . .
C59 C 0.76141(16) 0.51446(14) 0.06116(8) 0.0138(3) Uani 1 1 d . . . . .
C60 C 0.84038(17) 0.41706(15) 0.03781(9) 0.0178(4) Uani 1 1 d . . . . .
H60A H 0.908190 0.385853 0.051634 0.021 Uiso 1 1 calc R U . . .
C61 C 0.8212(2) 0.36451(16) -0.00578(9) 0.0234(4) Uani 1 1 d . . . . .
H61A H 0.876404 0.298332 -0.021647 0.028 Uiso 1 1 calc R U . . .
C62 C 0.7224(2) 0.40823(17) -0.02593(9) 0.0244(4) Uani 1 1 d . . . . .
H62A H 0.709100 0.372269 -0.055325 0.029 Uiso 1 1 calc R U . . .
C63 C 0.64281(18) 0.50512(17) -0.00279(9) 0.0224(4) Uani 1 1 d . . . . .
H63A H 0.574710 0.535819 -0.016426 0.027 Uiso 1 1 calc R U . . .
C64 C 0.66225(17) 0.55749(15) 0.04024(9) 0.0183(4) Uani 1 1 d . . . . .
H64A H 0.607019 0.623843 0.055715 0.022 Uiso 1 1 calc R U . . .
C65 C 0.87288(18) 0.81637(15) -0.04015(9) 0.0217(4) Uani 1 1 d . . . . .
H65A H 0.892008 0.761691 -0.070738 0.033 Uiso 1 1 calc R U . . .
H65B H 0.945375 0.818742 -0.036064 0.033 Uiso 1 1 calc R U . . .
H65C H 0.826038 0.880992 -0.053219 0.033 Uiso 1 1 calc R U . . .
C66 C 0.55613(16) 0.95233(13) 0.16127(8) 0.0140(3) Uani 1 1 d . . . . .
H66A H 0.486567 0.933856 0.172999 0.017 Uiso 1 1 calc R U . . .
C67 C 0.51772(17) 1.05160(14) 0.13054(9) 0.0178(4) Uani 1 1 d . . . . .
C68 C 0.46369(18) 1.05728(16) 0.08416(9) 0.0234(4) Uani 1 1 d . . . . .
H68A H 0.456081 0.998932 0.071122 0.028 Uiso 1 1 calc R U . . .
C69 C 0.4211(2) 1.14691(18) 0.05695(11) 0.0324(5) Uani 1 1 d . . . . .
H69A H 0.385578 1.149228 0.025177 0.039 Uiso 1 1 calc R U . . .
C70 C 0.4301(2) 1.23270(18) 0.07591(11) 0.0353(6) Uani 1 1 d . . . . .
H70A H 0.400253 1.294155 0.057524 0.042 Uiso 1 1 calc R U . . .
C71 C 0.4825(2) 1.22883(17) 0.12142(12) 0.0335(5) Uani 1 1 d . . . . .
H71A H 0.488620 1.287858 0.134541 0.040 Uiso 1 1 calc R U . . .
C72 C 0.52697(19) 1.13829(15) 0.14869(10) 0.0241(4) Uani 1 1 d . . . . .
H72A H 0.563758 1.136306 0.179849 0.029 Uiso 1 1 calc R U . . .
C73 C 0.58162(17) 0.96581(13) 0.22076(8) 0.0153(4) Uani 1 1 d . . . . .
C74 C 0.68963(18) 0.96467(14) 0.22134(9) 0.0186(4) Uani 1 1 d . . . . .
H74A H 0.751988 0.954091 0.181798 0.022 Uiso 1 1 calc R U . . .
C75 C 0.7126(2) 0.97646(16) 0.27632(10) 0.0252(4) Uani 1 1 d . . . . .
H75A H 0.791567 0.972794 0.276164 0.030 Uiso 1 1 calc R U . . .
C76 C 0.6259(2) 0.99247(16) 0.33142(10) 0.0282(5) Uani 1 1 d . . . . .
H76A H 0.642117 1.001085 0.370937 0.034 Uiso 1 1 calc R U . . .
C77 C 0.5162(2) 0.99735(15) 0.33145(9) 0.0246(4) Uani 1 1 d . . . . .
H77A H 0.452789 1.011836 0.370936 0.030 Uiso 1 1 calc R U . . .
C78 C 0.49355(18) 0.98400(14) 0.27641(9) 0.0192(4) Uani 1 1 d . . . . .
H78A H 0.413164 0.991911 0.276415 0.023 Uiso 1 1 calc R U . . .
O1 O 0.88258(12) 0.73880(11) 0.22807(6) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.79887(13) 0.66414(12) 0.33254(7) 0.0262(3) Uani 1 1 d . . . . .
C79 C 0.93260(18) 0.75068(16) 0.16477(9) 0.0222(4) Uani 1 1 d . . . . .
H79A H 0.994703 0.775073 0.161784 0.033 Uiso 1 1 calc R U . . .
H79B H 0.871566 0.799649 0.148639 0.033 Uiso 1 1 calc R U . . .
H79C H 0.965509 0.685370 0.140891 0.033 Uiso 1 1 calc R U . . .
C80 C 0.95975(18) 0.65044(19) 0.24741(11) 0.0297(5) Uani 1 1 d . . . . .
H80A H 1.040433 0.648091 0.234512 0.036 Uiso 1 1 calc R U . . .
H80B H 0.960144 0.589337 0.228645 0.036 Uiso 1 1 calc R U . . .
C81 C 0.9184(2) 0.6535(2) 0.31551(11) 0.0373(6) Uani 1 1 d . . . . .
H81A H 0.967236 0.590384 0.330102 0.045 Uiso 1 1 calc R U . . .
H81B H 0.924674 0.711229 0.334342 0.045 Uiso 1 1 calc R U . . .
C82 C 0.76457(19) 0.62882(17) 0.39108(9) 0.0253(4) Uani 1 1 d . . . . .
H82A H 0.814767 0.557271 0.390847 0.038 Uiso 1 1 calc R U . . .
H82B H 0.682834 0.636694 0.400109 0.038 Uiso 1 1 calc R U . . .
H82C H 0.772534 0.668228 0.422513 0.038 Uiso 1 1 calc R U . . .
C1S C 0.2489(4) 0.2813(3) 0.28943(15) 0.0661(10) Uani 1 1 d . . . . .
H1SA H 0.219335 0.307732 0.332482 0.099 Uiso 1 1 calc R U . . .
H1SB H 0.334702 0.251339 0.277434 0.099 Uiso 1 1 calc R U . . .
H1SC H 0.221725 0.336530 0.263677 0.099 Uiso 1 1 calc R U . . .
C2S C 0.2049(3) 0.2030(2) 0.28140(13) 0.0418(6) Uani 1 1 d . . . . .
C3S C 0.1295(4) 0.1790(3) 0.33117(14) 0.0656(11) Uani 1 1 d . . . . .
H3SA H 0.104410 0.214779 0.370101 0.079 Uiso 1 1 calc R U . . .
C4S C 0.0919(4) 0.1046(3) 0.32402(16) 0.0686(11) Uani 1 1 d . . . . .
H4SA H 0.043472 0.087129 0.358194 0.082 Uiso 1 1 calc R U . . .
C5S C 0.1246(3) 0.0550(3) 0.26689(17) 0.0585(8) Uani 1 1 d . . . . .
H5SA H 0.098404 0.003529 0.261723 0.070 Uiso 1 1 calc R U . . .
C6S C 0.1933(3) 0.0796(2) 0.21891(16) 0.0563(8) Uani 1 1 d . . . . .
H6SA H 0.215049 0.045666 0.179671 0.068 Uiso 1 1 calc R U . . .
C7S C 0.2332(2) 0.1544(2) 0.22595(14) 0.0415(6) Uani 1 1 d . . . . .
H7SA H 0.280910 0.171532 0.191275 0.050 Uiso 1 1 calc R U . . .
C8S C 0.7102(4) 0.2943(3) 0.1460(2) 0.0389(12) Uani 0.550(4) 1 d D U P A 1
H8SA H 0.746350 0.332630 0.161747 0.058 Uiso 0.550(4) 1 calc R U P A 1
H8SB H 0.642661 0.293196 0.178273 0.058 Uiso 0.550(4) 1 calc R U P A 1
H8SC H 0.684218 0.326426 0.110952 0.058 Uiso 0.550(4) 1 calc R U P A 1
C9S C 0.7991(3) 0.18647(19) 0.12571(16) 0.0258(12) Uani 0.550(4) 1 d DG U P A 1
C10S C 0.8785(3) 0.1380(2) 0.15876(13) 0.0358(12) Uani 0.550(4) 1 d G U P A 1
H10B H 0.879232 0.172946 0.193130 0.043 Uiso 0.550(4) 1 calc R U P A 1
C11S C 0.9569(3) 0.0383(2) 0.14153(15) 0.032(3) Uani 0.550(4) 1 d G U P A 1
H11B H 1.011148 0.005111 0.164114 0.039 Uiso 0.550(4) 1 calc R U P A 1
C12S C 0.9558(3) -0.01292(18) 0.09124(15) 0.0367(12) Uani 0.550(4) 1 d G U P A
1
H12B H 1.009395 -0.081062 0.079459 0.044 Uiso 0.550(4) 1 calc R U P A 1
C13S C 0.8764(3) 0.0356(2) 0.05819(12) 0.0307(10) Uani 0.550(4) 1 d G U P A 1
H13A H 0.875726 0.000600 0.023820 0.037 Uiso 0.550(4) 1 calc R U P A 1
C14S C 0.7981(3) 0.1353(2) 0.07542(15) 0.0302(13) Uani 0.550(4) 1 d G U P A 1
H14A H 0.743809 0.168435 0.052835 0.036 Uiso 0.550(4) 1 calc R U P A 1
C8Q C 0.7900(6) 0.1094(5) 0.0230(2) 0.0437(16) Uani 0.450(4) 1 d D U P A 2
H8QA H 0.795883 0.163734 -0.003197 0.065 Uiso 0.450(4) 1 calc R U P A 2
H8QB H 0.708302 0.116342 0.036540 0.065 Uiso 0.450(4) 1 calc R U P A 2
H8QC H 0.839017 0.043790 -0.000241 0.065 Uiso 0.450(4) 1 calc R U P A 2
C9Q C 0.8312(4) 0.1161(4) 0.07835(19) 0.0333(16) Uani 0.450(4) 1 d DG U P A 2
C10Q C 0.7893(4) 0.2076(3) 0.1128(2) 0.0303(17) Uani 0.450(4) 1 d G U P A 2
H10C H 0.730641 0.265629 0.103255 0.036 Uiso 0.450(4) 1 calc R U P A 2
C11Q C 0.8331(4) 0.2142(3) 0.16113(18) 0.0353(14) Uani 0.450(4) 1 d G U P A 2
H11C H 0.804428 0.276759 0.184653 0.042 Uiso 0.450(4) 1 calc R U P A 2
C12Q C 0.9189(4) 0.1293(4) 0.1751(2) 0.0464(18) Uani 0.450(4) 1 d G U P A 2
H12C H 0.948811 0.133815 0.208105 0.056 Uiso 0.450(4) 1 calc R U P A 2
C13Q C 0.9608(5) 0.0378(3) 0.1406(3) 0.067(7) Uani 0.450(4) 1 d G U P A 2
H13B H 1.019405 -0.020260 0.150159 0.080 Uiso 0.450(4) 1 calc R U P A 2
C14Q C 0.9170(5) 0.0312(3) 0.0923(2) 0.0462(19) Uani 0.450(4) 1 d G U P A 2
H14B H 0.945619 -0.031392 0.068760 0.055 Uiso 0.450(4) 1 calc R U P A 2
C15S C 0.0526(16) 0.6418(11) 0.4607(8) 0.074(4) Uani 0.25 1 d D U P B -1
H15B H 0.077446 0.672609 0.488971 0.112 Uiso 0.25 1 calc R U P B -1
H15C H -0.014880 0.693251 0.450389 0.112 Uiso 0.25 1 calc R U P B -1
H15D H 0.117160 0.613481 0.423221 0.112 Uiso 0.25 1 calc R U P B -1
C16S C 0.0183(8) 0.5571(6) 0.4912(4) 0.031(3) Uani 0.25 1 d DG U P B -1
C17S C -0.0446(8) 0.5682(5) 0.5526(4) 0.039(3) Uani 0.25 1 d G U P B -1
H17B H -0.059629 0.625853 0.577720 0.047 Uiso 0.25 1 calc R U P B -1
C18S C -0.0854(9) 0.4950(8) 0.5772(3) 0.042(3) Uani 0.25 1 d G U P B -1
H18A H -0.128294 0.502574 0.619151 0.050 Uiso 0.25 1 calc R U P B -1
C19S C -0.0633(11) 0.4107(7) 0.5404(5) 0.058(5) Uani 0.25 1 d G U P B -1
H19B H -0.091185 0.360621 0.557215 0.070 Uiso 0.25 1 calc R U P B -1
C20S C -0.0005(11) 0.3996(7) 0.4790(5) 0.085(5) Uani 0.25 1 d G U P B -1
H20A H 0.014588 0.341946 0.453848 0.101 Uiso 0.25 1 calc R U P B -1
C21S C 0.0403(9) 0.4728(8) 0.4544(3) 0.058(4) Uani 0.25 1 d G U P B -1
H21B H 0.083254 0.465225 0.412416 0.070 Uiso 0.25 1 calc R U P B -1
C15Q C 0.063(2) 0.5981(14) 0.4408(10) 0.074(4) Uani 0.25 1 d D U P C -2
H15E H -0.004609 0.658026 0.436786 0.112 Uiso 0.25 1 calc R U P C -2
H15F H 0.107843 0.562426 0.400327 0.112 Uiso 0.25 1 calc R U P C -2
H15G H 0.112263 0.618756 0.458335 0.112 Uiso 0.25 1 calc R U P C -2
C16Q C 0.0187(11) 0.5276(8) 0.4830(6) 0.038(3) Uani 0.25 1 d DG U P C -2
C17Q C -0.0692(11) 0.5705(7) 0.5371(6) 0.099(10) Uani 0.25 1 d G U P C -2
H17C H -0.095920 0.640527 0.548478 0.118 Uiso 0.25 1 calc R U P C -2
C18Q C -0.1180(11) 0.5109(9) 0.5745(5) 0.102(9) Uani 0.25 1 d G U P C -2
H18B H -0.178046 0.540238 0.611433 0.122 Uiso 0.25 1 calc R U P C -2
C19Q C -0.0788(11) 0.4085(9) 0.5577(5) 0.033(3) Uani 0.25 1 d G U P C -2
H19C H -0.112174 0.367775 0.583302 0.040 Uiso 0.25 1 calc R U P C -2
C20Q C 0.0091(11) 0.3656(7) 0.5036(5) 0.072(4) Uani 0.25 1 d G U P C -2
H20B H 0.035825 0.295600 0.492215 0.086 Uiso 0.25 1 calc R U P C -2
C21Q C 0.0579(9) 0.4252(8) 0.4662(5) 0.058(4) Uani 0.25 1 d DG U P C -2
H21C H 0.117953 0.395888 0.429260 0.070 Uiso 0.25 1 calc R U P C -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N2 2.3016(15) . ?
Yb1 N1 2.3486(15) . ?
Yb1 O2 2.4294(15) . ?
Yb1 O1 2.5610(13) . ?
Yb1 C73 2.8647(18) . ?
Yb1 C78 2.8666(19) . ?
Yb1 C2 2.9275(18) . ?
Yb1 C77 2.928(2) . ?
Yb1 C1 2.9487(18) . ?
Yb1 C74 2.9518(19) . ?
Yb1 C76 2.983(2) . ?
Yb1 C75 2.999(2) . ?
N1 C1 1.396(2) . ?
N1 C13 1.413(2) . ?
N2 C2 1.377(2) . ?
N2 C46 1.410(2) . ?
C1 C2 1.408(2) . ?
C1 C5 1.474(2) . ?
C2 C3 1.474(2) . ?
C3 C12 1.382(3) . ?
C3 C4 1.419(2) . ?
C4 C9 1.389(3) . ?
C4 C5 1.421(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.432(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.364(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.432(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.424(3) . ?
C10 C11 1.370(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.423(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.417(2) . ?
C13 C14 1.418(2) . ?
C14 C15 1.399(2) . ?
C14 C19 1.527(2) . ?
C15 C16 1.388(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(3) . ?
C16 C32 1.509(2) . ?
C17 C18 1.400(2) . ?
C17 H17A 0.9500 . ?
C18 C33 1.519(2) . ?
C19 C26 1.526(3) . ?
C19 C20 1.529(3) . ?
C19 H19A 1.0000 . ?
C20 C21 1.388(3) . ?
C20 C25 1.391(3) . ?
C21 C22 1.393(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.367(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.386(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.387(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(3) . ?
C33 C40 1.531(3) . ?
C33 H33A 1.0000 . ?
C34 C35 1.397(3) . ?
C34 C39 1.400(3) . ?
C35 C36 1.384(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.384(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.383(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.393(3) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.387(3) . ?
C40 C41 1.397(3) . ?
C41 C42 1.391(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.382(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.388(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.412(2) . ?
C46 C51 1.421(2) . ?
C47 C48 1.398(2) . ?
C47 C52 1.526(2) . ?
C48 C49 1.384(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.400(3) . ?
C49 C65 1.512(2) . ?
C50 C51 1.389(2) . ?
C50 H50A 0.9500 . ?
C51 C66 1.533(2) . ?
C52 C53 1.522(2) . ?
C52 C59 1.535(2) . ?
C52 H52A 1.0000 . ?
C53 C58 1.390(3) . ?
C53 C54 1.393(3) . ?
C54 C55 1.390(3) . ?
C54 H54A 0.9500 . ?
C55 C56 1.389(3) . ?
C55 H55A 0.9500 . ?
C56 C57 1.382(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.387(3) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.391(3) . ?
C59 C64 1.395(3) . ?
C60 C61 1.398(3) . ?
C60 H60A 0.9500 . ?
C61 C62 1.382(3) . ?
C61 H61A 0.9500 . ?
C62 C63 1.386(3) . ?
C62 H62A 0.9500 . ?
C63 C64 1.389(3) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C73 1.514(3) . ?
C66 C67 1.531(3) . ?
C66 H66A 1.0000 . ?
C67 C72 1.387(3) . ?
C67 C68 1.401(3) . ?
C68 C69 1.388(3) . ?
C68 H68A 0.9500 . ?
C69 C70 1.381(4) . ?
C69 H69A 0.9500 . ?
C70 C71 1.373(4) . ?
C70 H70A 0.9500 . ?
C71 C72 1.403(3) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.393(3) . ?
C73 C78 1.404(3) . ?
C74 C75 1.393(3) . ?
C74 H74A 1.0000 . ?
C75 C76 1.390(3) . ?
C75 H75A 1.0000 . ?
C76 C77 1.392(3) . ?
C76 H76A 1.0000 . ?
C77 C78 1.398(3) . ?
C77 H77A 1.0000 . ?
C78 H78A 1.0000 . ?
O1 C80 1.420(3) . ?
O1 C79 1.443(2) . ?
O2 C82 1.426(2) . ?
O2 C81 1.432(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.491(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C1S C2S 1.484(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C7S 1.352(4) . ?
C2S C3S 1.408(4) . ?
C3S C4S 1.367(5) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.383(5) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.338(5) . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.394(4) . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.522(4) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9S C10S 1.3900 . ?
C9S C14S 1.3900 . ?
C10S C11S 1.3900 . ?
C10S H10B 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S C14S 1.3900 . ?
C13S H13A 0.9500 . ?
C14S H14A 0.9500 . ?
C8Q C9Q 1.516(4) . ?
C8Q H8QA 0.9800 . ?
C8Q H8QB 0.9800 . ?
C8Q H8QC 0.9800 . ?
C9Q C10Q 1.3900 . ?
C9Q C14Q 1.3900 . ?
C10Q C11Q 1.3900 . ?
C10Q H10C 0.9500 . ?
C11Q C12Q 1.3900 . ?
C11Q H11C 0.9500 . ?
C12Q C13Q 1.3900 . ?
C12Q H12C 0.9500 . ?
C13Q C14Q 1.3900 . ?
C13Q H13B 0.9500 . ?
C14Q H14B 0.9500 . ?
C15S C16S 1.535(5) . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C15S H15D 0.9800 . ?
C16S C17S 1.3900 . ?
C16S C21S 1.3900 . ?
C17S C18S 1.3900 . ?
C17S H17B 0.9500 . ?
C18S C19S 1.3900 . ?
C18S H18A 0.9500 . ?
C19S C20S 1.3900 . ?
C19S H19B 0.9500 . ?
C20S C21S 1.3900 . ?
C20S H20A 0.9500 . ?
C21S H21B 0.9500 . ?
C15Q C16Q 1.532(5) . ?
C15Q H15E 0.9800 . ?
C15Q H15F 0.9800 . ?
C15Q H15G 0.9800 . ?
C16Q C17Q 1.3900 . ?
C16Q C21Q 1.3900 . ?
C17Q C18Q 1.3900 . ?
C17Q H17C 0.9500 . ?
C18Q C19Q 1.3900 . ?
C18Q H18B 0.9500 . ?
C19Q C20Q 1.3900 . ?
C19Q H19C 0.9500 . ?
C20Q C21Q 1.3900 . ?
C20Q H20B 0.9500 . ?
C21Q H21C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Yb1 N1 78.14(5) . . ?
N2 Yb1 O2 122.10(5) . . ?
N1 Yb1 O2 94.31(5) . . ?
N2 Yb1 O1 92.24(5) . . ?
N1 Yb1 O1 148.61(5) . . ?
O2 Yb1 O1 65.45(5) . . ?
N2 Yb1 C73 70.98(5) . . ?
N1 Yb1 C73 108.72(5) . . ?
O2 Yb1 C73 155.98(5) . . ?
O1 Yb1 C73 95.80(5) . . ?
N2 Yb1 C78 84.22(5) . . ?
N1 Yb1 C78 87.86(6) . . ?
O2 Yb1 C78 153.49(6) . . ?
O1 Yb1 C78 121.19(5) . . ?
C73 Yb1 C78 28.36(5) . . ?
N2 Yb1 C2 27.34(5) . . ?
N1 Yb1 C2 54.62(5) . . ?
O2 Yb1 C2 129.88(5) . . ?
O1 Yb1 C2 119.56(5) . . ?
C73 Yb1 C2 71.66(5) . . ?
C78 Yb1 C2 71.84(5) . . ?
N2 Yb1 C77 112.00(6) . . ?
N1 Yb1 C77 91.15(6) . . ?
O2 Yb1 C77 125.60(6) . . ?
O1 Yb1 C77 120.00(6) . . ?
C73 Yb1 C77 49.52(5) . . ?
C78 Yb1 C77 27.89(6) . . ?
C2 Yb1 C77 96.25(6) . . ?
N2 Yb1 C1 53.77(5) . . ?
N1 Yb1 C1 27.72(5) . . ?
O2 Yb1 C1 117.35(5) . . ?
O1 Yb1 C1 143.11(5) . . ?
C73 Yb1 C1 86.66(5) . . ?
C78 Yb1 C1 74.01(5) . . ?
C2 Yb1 C1 27.71(5) . . ?
C77 Yb1 C1 89.28(6) . . ?
N2 Yb1 C74 86.77(5) . . ?
N1 Yb1 C74 135.63(6) . . ?
O2 Yb1 C74 128.38(5) . . ?
O1 Yb1 C74 72.30(5) . . ?
C73 Yb1 C74 27.67(5) . . ?
C78 Yb1 C74 48.91(6) . . ?
C2 Yb1 C74 96.09(5) . . ?
C77 Yb1 C74 56.38(6) . . ?
C1 Yb1 C74 114.20(5) . . ?
N2 Yb1 C76 128.13(6) . . ?
N1 Yb1 C76 114.50(6) . . ?
O2 Yb1 C76 107.43(6) . . ?
O1 Yb1 C76 95.04(6) . . ?
C73 Yb1 C76 57.21(6) . . ?
C78 Yb1 C76 48.81(6) . . ?
C2 Yb1 C76 120.65(6) . . ?
C77 Yb1 C76 27.22(7) . . ?
C1 Yb1 C76 116.48(6) . . ?
C74 Yb1 C76 47.89(5) . . ?
N2 Yb1 C75 113.82(5) . . ?
N1 Yb1 C75 139.07(6) . . ?
O2 Yb1 C75 108.68(6) . . ?
O1 Yb1 C75 72.15(6) . . ?
C73 Yb1 C75 48.78(6) . . ?
C78 Yb1 C75 56.75(6) . . ?
C2 Yb1 C75 120.43(5) . . ?
C77 Yb1 C75 47.92(6) . . ?
C1 Yb1 C75 130.70(6) . . ?
C74 Yb1 C75 27.07(5) . . ?
C76 Yb1 C75 26.87(6) . . ?
C1 N1 C13 114.03(14) . . ?
C1 N1 Yb1 100.81(10) . . ?
C13 N1 Yb1 144.33(12) . . ?
C2 N2 C46 120.58(14) . . ?
C2 N2 Yb1 102.53(10) . . ?
C46 N2 Yb1 125.37(11) . . ?
N1 C1 C2 123.95(16) . . ?
N1 C1 C5 128.02(15) . . ?
C2 C1 C5 108.01(15) . . ?
N1 C1 Yb1 51.48(8) . . ?
C2 C1 Yb1 75.31(10) . . ?
C5 C1 Yb1 161.32(12) . . ?
N2 C2 C1 122.64(16) . . ?
N2 C2 C3 128.83(15) . . ?
C1 C2 C3 108.39(15) . . ?
N2 C2 Yb1 50.13(8) . . ?
C1 C2 Yb1 76.98(10) . . ?
C3 C2 Yb1 162.19(12) . . ?
C12 C3 C4 117.67(17) . . ?
C12 C3 C2 135.70(17) . . ?
C4 C3 C2 106.59(15) . . ?
C9 C4 C3 124.44(18) . . ?
C9 C4 C5 125.41(17) . . ?
C3 C4 C5 110.15(16) . . ?
C6 C5 C4 117.15(17) . . ?
C6 C5 C1 136.06(18) . . ?
C4 C5 C1 106.78(15) . . ?
C5 C6 C7 118.49(18) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 H6A 120.8 . . ?
C8 C7 C6 123.45(18) . . ?
C8 C7 H7A 118.3 . . ?
C6 C7 H7A 118.3 . . ?
C7 C8 C9 119.41(18) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C4 C9 C10 116.40(18) . . ?
C4 C9 C8 116.05(19) . . ?
C10 C9 C8 127.55(19) . . ?
C11 C10 C9 120.09(19) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 122.46(19) . . ?
C10 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C3 C12 C11 118.91(18) . . ?
C3 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
N1 C13 C18 121.36(16) . . ?
N1 C13 C14 121.37(16) . . ?
C18 C13 C14 117.27(16) . . ?
C15 C14 C13 120.09(16) . . ?
C15 C14 C19 118.86(16) . . ?
C13 C14 C19 120.93(15) . . ?
C16 C15 C14 122.38(17) . . ?
C16 C15 H15A 118.8 . . ?
C14 C15 H15A 118.8 . . ?
C17 C16 C15 117.50(17) . . ?
C17 C16 C32 120.96(17) . . ?
C15 C16 C32 121.44(18) . . ?
C16 C17 C18 122.06(17) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C17 C18 C13 120.36(17) . . ?
C17 C18 C33 119.06(16) . . ?
C13 C18 C33 120.57(16) . . ?
C26 C19 C14 115.38(15) . . ?
C26 C19 C20 111.43(15) . . ?
C14 C19 C20 108.85(15) . . ?
C26 C19 H19A 106.9 . . ?
C14 C19 H19A 106.9 . . ?
C20 C19 H19A 106.9 . . ?
C21 C20 C25 118.0(2) . . ?
C21 C20 C19 123.2(2) . . ?
C25 C20 C19 118.70(19) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 119.6(2) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C20 121.0(2) . . ?
C24 C25 H25A 119.5 . . ?
C20 C25 H25A 119.5 . . ?
C31 C26 C27 117.81(18) . . ?
C31 C26 C19 123.13(17) . . ?
C27 C26 C19 118.98(17) . . ?
C28 C27 C26 121.35(19) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 118.74(19) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C29 C30 C31 120.9(2) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C26 C31 C30 120.80(19) . . ?
C26 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C16 C32 H32A 109.5 . . ?
C16 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C16 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C33 C34 112.03(15) . . ?
C18 C33 C40 113.51(16) . . ?
C34 C33 C40 112.72(15) . . ?
C18 C33 H33A 105.9 . . ?
C34 C33 H33A 105.9 . . ?
C40 C33 H33A 105.9 . . ?
C35 C34 C39 118.16(19) . . ?
C35 C34 C33 119.29(17) . . ?
C39 C34 C33 122.55(18) . . ?
C36 C35 C34 120.99(19) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C38 C37 C36 119.6(2) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C37 C38 C39 120.41(19) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C38 C39 C34 120.5(2) . . ?
C38 C39 H39A 119.8 . . ?
C34 C39 H39A 119.8 . . ?
C45 C40 C41 117.70(19) . . ?
C45 C40 C33 118.22(17) . . ?
C41 C40 C33 124.08(17) . . ?
C42 C41 C40 120.53(19) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C43 C42 C41 120.8(2) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C44 C43 C42 119.1(2) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C40 C45 C44 121.7(2) . . ?
C40 C45 H45A 119.1 . . ?
C44 C45 H45A 119.1 . . ?
N2 C46 C47 119.72(15) . . ?
N2 C46 C51 121.78(15) . . ?
C47 C46 C51 118.34(15) . . ?
C48 C47 C46 119.68(16) . . ?
C48 C47 C52 121.22(15) . . ?
C46 C47 C52 119.06(15) . . ?
C49 C48 C47 122.17(17) . . ?
C49 C48 H48A 118.9 . . ?
C47 C48 H48A 118.9 . . ?
C48 C49 C50 117.81(16) . . ?
C48 C49 C65 121.61(17) . . ?
C50 C49 C65 120.54(17) . . ?
C51 C50 C49 121.94(17) . . ?
C51 C50 H50A 119.0 . . ?
C49 C50 H50A 119.0 . . ?
C50 C51 C46 119.73(16) . . ?
C50 C51 C66 121.42(16) . . ?
C46 C51 C66 118.84(15) . . ?
C53 C52 C47 114.96(14) . . ?
C53 C52 C59 111.80(14) . . ?
C47 C52 C59 111.75(14) . . ?
C53 C52 H52A 105.8 . . ?
C47 C52 H52A 105.8 . . ?
C59 C52 H52A 105.8 . . ?
C58 C53 C54 117.85(17) . . ?
C58 C53 C52 122.60(16) . . ?
C54 C53 C52 119.43(16) . . ?
C55 C54 C53 121.18(19) . . ?
C55 C54 H54A 119.4 . . ?
C53 C54 H54A 119.4 . . ?
C56 C55 C54 120.0(2) . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C57 C56 C55 119.30(19) . . ?
C57 C56 H56A 120.3 . . ?
C55 C56 H56A 120.3 . . ?
C56 C57 C58 120.33(19) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C57 C58 C53 121.29(18) . . ?
C57 C58 H58A 119.4 . . ?
C53 C58 H58A 119.4 . . ?
C60 C59 C64 118.01(17) . . ?
C60 C59 C52 123.06(17) . . ?
C64 C59 C52 118.86(16) . . ?
C59 C60 C61 120.79(19) . . ?
C59 C60 H60A 119.6 . . ?
C61 C60 H60A 119.6 . . ?
C62 C61 C60 120.43(19) . . ?
C62 C61 H61A 119.8 . . ?
C60 C61 H61A 119.8 . . ?
C61 C62 C63 119.27(19) . . ?
C61 C62 H62A 120.4 . . ?
C63 C62 H62A 120.4 . . ?
C62 C63 C64 120.3(2) . . ?
C62 C63 H63A 119.9 . . ?
C64 C63 H63A 119.9 . . ?
C63 C64 C59 121.22(19) . . ?
C63 C64 H64A 119.4 . . ?
C59 C64 H64A 119.4 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C73 C66 C67 111.98(15) . . ?
C73 C66 C51 112.95(15) . . ?
C67 C66 C51 114.03(15) . . ?
C73 C66 H66A 105.7 . . ?
C67 C66 H66A 105.7 . . ?
C51 C66 H66A 105.7 . . ?
C72 C67 C68 118.06(18) . . ?
C72 C67 C66 123.52(18) . . ?
C68 C67 C66 118.30(18) . . ?
C69 C68 C67 121.0(2) . . ?
C69 C68 H68A 119.5 . . ?
C67 C68 H68A 119.5 . . ?
C70 C69 C68 120.2(2) . . ?
C70 C69 H69A 119.9 . . ?
C68 C69 H69A 119.9 . . ?
C71 C70 C69 119.7(2) . . ?
C71 C70 H70A 120.1 . . ?
C69 C70 H70A 120.1 . . ?
C70 C71 C72 120.4(2) . . ?
C70 C71 H71A 119.8 . . ?
C72 C71 H71A 119.8 . . ?
C67 C72 C71 120.6(2) . . ?
C67 C72 H72A 119.7 . . ?
C71 C72 H72A 119.7 . . ?
C74 C73 C78 118.96(18) . . ?
C74 C73 C66 121.30(16) . . ?
C78 C73 C66 119.69(17) . . ?
C74 C73 Yb1 79.65(11) . . ?
C78 C73 Yb1 75.90(11) . . ?
C66 C73 Yb1 116.85(11) . . ?
C73 C74 C75 120.92(19) . . ?
C73 C74 Yb1 72.69(11) . . ?
C75 C74 Yb1 78.35(11) . . ?
C73 C74 H74A 119.5 . . ?
C75 C74 H74A 119.5 . . ?
Yb1 C74 H74A 119.5 . . ?
C76 C75 C74 119.9(2) . . ?
C76 C75 Yb1 75.94(12) . . ?
C74 C75 Yb1 74.58(11) . . ?
C76 C75 H75A 120.1 . . ?
C74 C75 H75A 120.1 . . ?
Yb1 C75 H75A 120.1 . . ?
C75 C76 C77 119.89(19) . . ?
C75 C76 Yb1 77.19(12) . . ?
C77 C76 Yb1 74.17(12) . . ?
C75 C76 H76A 120.1 . . ?
C77 C76 H76A 120.1 . . ?
Yb1 C76 H76A 120.1 . . ?
C76 C77 C78 120.29(19) . . ?
C76 C77 Yb1 78.61(13) . . ?
C78 C77 Yb1 73.62(11) . . ?
C76 C77 H77A 119.8 . . ?
C78 C77 H77A 119.8 . . ?
Yb1 C77 H77A 119.8 . . ?
C77 C78 C73 120.0(2) . . ?
C77 C78 Yb1 78.49(12) . . ?
C73 C78 Yb1 75.74(11) . . ?
C77 C78 H78A 119.9 . . ?
C73 C78 H78A 119.9 . . ?
Yb1 C78 H78A 119.9 . . ?
C80 O1 C79 110.16(16) . . ?
C80 O1 Yb1 114.64(11) . . ?
C79 O1 Yb1 127.00(11) . . ?
C82 O2 C81 112.84(16) . . ?
C82 O2 Yb1 124.79(12) . . ?
C81 O2 Yb1 118.12(12) . . ?
O1 C79 H79A 109.5 . . ?
O1 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O1 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O1 C80 C81 108.22(19) . . ?
O1 C80 H80A 110.1 . . ?
C81 C80 H80A 110.1 . . ?
O1 C80 H80B 110.1 . . ?
C81 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
O2 C81 C80 108.35(18) . . ?
O2 C81 H81A 110.0 . . ?
C80 C81 H81A 110.0 . . ?
O2 C81 H81B 110.0 . . ?
C80 C81 H81B 110.0 . . ?
H81A C81 H81B 108.4 . . ?
O2 C82 H82A 109.5 . . ?
O2 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O2 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C7S C2S C3S 117.9(3) . . ?
C7S C2S C1S 121.3(3) . . ?
C3S C2S C1S 120.8(3) . . ?
C4S C3S C2S 120.6(3) . . ?
C4S C3S H3SA 119.7 . . ?
C2S C3S H3SA 119.7 . . ?
C3S C4S C5S 119.8(3) . . ?
C3S C4S H4SA 120.1 . . ?
C5S C4S H4SA 120.1 . . ?
C6S C5S C4S 119.9(3) . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C7S 120.6(3) . . ?
C5S C6S H6SA 119.7 . . ?
C7S C6S H6SA 119.7 . . ?
C2S C7S C6S 121.0(3) . . ?
C2S C7S H7SA 119.5 . . ?
C6S C7S H7SA 119.5 . . ?
C9S C8S H8SA 109.5 . . ?
C9S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C9S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C10S C9S C14S 120.0 . . ?
C10S C9S C8S 120.1(3) . . ?
C14S C9S C8S 119.9(3) . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10B 120.0 . . ?
C11S C10S H10B 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C10S C11S H11B 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C12S C13S C14S 120.0 . . ?
C12S C13S H13A 120.0 . . ?
C14S C13S H13A 120.0 . . ?
C13S C14S C9S 120.0 . . ?
C13S C14S H14A 120.0 . . ?
C9S C14S H14A 120.0 . . ?
C9Q C8Q H8QA 109.5 . . ?
C9Q C8Q H8QB 109.5 . . ?
H8QA C8Q H8QB 109.5 . . ?
C9Q C8Q H8QC 109.5 . . ?
H8QA C8Q H8QC 109.5 . . ?
H8QB C8Q H8QC 109.5 . . ?
C10Q C9Q C14Q 120.0 . . ?
C10Q C9Q C8Q 120.5(4) . . ?
C14Q C9Q C8Q 119.4(4) . . ?
C9Q C10Q C11Q 120.0 . . ?
C9Q C10Q H10C 120.0 . . ?
C11Q C10Q H10C 120.0 . . ?
C12Q C11Q C10Q 120.0 . . ?
C12Q C11Q H11C 120.0 . . ?
C10Q C11Q H11C 120.0 . . ?
C11Q C12Q C13Q 120.0 . . ?
C11Q C12Q H12C 120.0 . . ?
C13Q C12Q H12C 120.0 . . ?
C14Q C13Q C12Q 120.0 . . ?
C14Q C13Q H13B 120.0 . . ?
C12Q C13Q H13B 120.0 . . ?
C13Q C14Q C9Q 120.0 . . ?
C13Q C14Q H14B 120.0 . . ?
C9Q C14Q H14B 120.0 . . ?
C16S C15S H15B 109.5 . . ?
C16S C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C16S C15S H15D 109.5 . . ?
H15B C15S H15D 109.5 . . ?
H15C C15S H15D 109.5 . . ?
C17S C16S C21S 120.0 . . ?
C17S C16S C15S 121.4(10) . . ?
C21S C16S C15S 118.3(10) . . ?
C18S C17S C16S 120.0 . . ?
C18S C17S H17B 120.0 . . ?
C16S C17S H17B 120.0 . . ?
C17S C18S C19S 120.0 . . ?
C17S C18S H18A 120.0 . . ?
C19S C18S H18A 120.0 . . ?
C20S C19S C18S 120.0 . . ?
C20S C19S H19B 120.0 . . ?
C18S C19S H19B 120.0 . . ?
C21S C20S C19S 120.0 . . ?
C21S C20S H20A 120.0 . . ?
C19S C20S H20A 120.0 . . ?
C20S C21S C16S 120.0 . . ?
C20S C21S H21B 120.0 . . ?
C16S C21S H21B 120.0 . . ?
C16Q C15Q H15E 109.5 . . ?
C16Q C15Q H15F 109.5 . . ?
H15E C15Q H15F 109.5 . . ?
C16Q C15Q H15G 109.5 . . ?
H15E C15Q H15G 109.5 . . ?
H15F C15Q H15G 109.5 . . ?
C17Q C16Q C21Q 120.0 . . ?
C17Q C16Q C15Q 117.9(10) . . ?
C21Q C16Q C15Q 121.9(10) . . ?
C18Q C17Q C16Q 120.0 . . ?
C18Q C17Q H17C 120.0 . . ?
C16Q C17Q H17C 120.0 . . ?
C19Q C18Q C17Q 120.0 . . ?
C19Q C18Q H18B 120.0 . . ?
C17Q C18Q H18B 120.0 . . ?
C18Q C19Q C20Q 120.0 . . ?
C18Q C19Q H19C 120.0 . . ?
C20Q C19Q H19C 120.0 . . ?
C21Q C20Q C19Q 120.0 . . ?
C21Q C20Q H20B 120.0 . . ?
C19Q C20Q H20B 120.0 . . ?
C20Q C21Q C16Q 120.0 . . ?
C20Q C21Q H21C 120.0 . . ?
C16Q C21Q H21C 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N1 C1 C2 -150.07(17) . . . . ?
Yb1 N1 C1 C2 22.07(19) . . . . ?
C13 N1 C1 C5 31.7(2) . . . . ?
Yb1 N1 C1 C5 -156.15(16) . . . . ?
C13 N1 C1 Yb1 -172.13(17) . . . . ?
C46 N2 C2 C1 -173.00(16) . . . . ?
Yb1 N2 C2 C1 -27.90(18) . . . . ?
C46 N2 C2 C3 11.9(3) . . . . ?
Yb1 N2 C2 C3 156.95(15) . . . . ?
C46 N2 C2 Yb1 -145.09(18) . . . . ?
N1 C1 C2 N2 3.9(3) . . . . ?
C5 C1 C2 N2 -177.54(16) . . . . ?
Yb1 C1 C2 N2 21.63(15) . . . . ?
N1 C1 C2 C3 179.96(16) . . . . ?
C5 C1 C2 C3 -1.52(19) . . . . ?
Yb1 C1 C2 C3 -162.35(13) . . . . ?
N1 C1 C2 Yb1 -17.69(15) . . . . ?
C5 C1 C2 Yb1 160.83(13) . . . . ?
N2 C2 C3 C12 -2.3(3) . . . . ?
C1 C2 C3 C12 -178.0(2) . . . . ?
Yb1 C2 C3 C12 77.0(5) . . . . ?
N2 C2 C3 C4 175.54(17) . . . . ?
C1 C2 C3 C4 -0.16(19) . . . . ?
Yb1 C2 C3 C4 -105.2(4) . . . . ?
C12 C3 C4 C9 0.7(3) . . . . ?
C2 C3 C4 C9 -177.62(18) . . . . ?
C12 C3 C4 C5 -179.83(16) . . . . ?
C2 C3 C4 C5 1.9(2) . . . . ?
C9 C4 C5 C6 -2.2(3) . . . . ?
C3 C4 C5 C6 178.27(17) . . . . ?
C9 C4 C5 C1 176.70(18) . . . . ?
C3 C4 C5 C1 -2.8(2) . . . . ?
N1 C1 C5 C6 -0.3(3) . . . . ?
C2 C1 C5 C6 -178.7(2) . . . . ?
Yb1 C1 C5 C6 -81.3(5) . . . . ?
N1 C1 C5 C4 -178.93(17) . . . . ?
C2 C1 C5 C4 2.6(2) . . . . ?
Yb1 C1 C5 C4 100.0(4) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C1 C5 C6 C7 -177.4(2) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C3 C4 C9 C10 0.7(3) . . . . ?
C5 C4 C9 C10 -178.67(19) . . . . ?
C3 C4 C9 C8 -178.72(19) . . . . ?
C5 C4 C9 C8 1.9(3) . . . . ?
C7 C8 C9 C4 -0.4(3) . . . . ?
C7 C8 C9 C10 -179.8(2) . . . . ?
C4 C9 C10 C11 -1.6(3) . . . . ?
C8 C9 C10 C11 177.8(2) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C4 C3 C12 C11 -1.2(3) . . . . ?
C2 C3 C12 C11 176.4(2) . . . . ?
C10 C11 C12 C3 0.4(3) . . . . ?
C1 N1 C13 C18 -121.54(18) . . . . ?
Yb1 N1 C13 C18 71.8(3) . . . . ?
C1 N1 C13 C14 58.8(2) . . . . ?
Yb1 N1 C13 C14 -107.8(2) . . . . ?
N1 C13 C14 C15 -177.07(17) . . . . ?
C18 C13 C14 C15 3.3(3) . . . . ?
N1 C13 C14 C19 7.0(3) . . . . ?
C18 C13 C14 C19 -172.66(17) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C19 C14 C15 C16 177.52(18) . . . . ?
C14 C15 C16 C17 -2.8(3) . . . . ?
C14 C15 C16 C32 -179.37(19) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C32 C16 C17 C18 175.85(19) . . . . ?
C16 C17 C18 C13 5.6(3) . . . . ?
C16 C17 C18 C33 -175.51(18) . . . . ?
N1 C13 C18 C17 173.66(18) . . . . ?
C14 C13 C18 C17 -6.7(3) . . . . ?
N1 C13 C18 C33 -5.2(3) . . . . ?
C14 C13 C18 C33 174.41(17) . . . . ?
C15 C14 C19 C26 79.2(2) . . . . ?
C13 C14 C19 C26 -104.8(2) . . . . ?
C15 C14 C19 C20 -46.9(2) . . . . ?
C13 C14 C19 C20 129.08(18) . . . . ?
C26 C19 C20 C21 -26.1(3) . . . . ?
C14 C19 C20 C21 102.3(2) . . . . ?
C26 C19 C20 C25 156.31(17) . . . . ?
C14 C19 C20 C25 -75.3(2) . . . . ?
C25 C20 C21 C22 0.5(3) . . . . ?
C19 C20 C21 C22 -177.2(2) . . . . ?
C20 C21 C22 C23 -1.4(4) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C20 -0.1(3) . . . . ?
C21 C20 C25 C24 0.2(3) . . . . ?
C19 C20 C25 C24 178.00(18) . . . . ?
C14 C19 C26 C31 -32.1(3) . . . . ?
C20 C19 C26 C31 92.7(2) . . . . ?
C14 C19 C26 C27 151.26(18) . . . . ?
C20 C19 C26 C27 -84.0(2) . . . . ?
C31 C26 C27 C28 -0.2(3) . . . . ?
C19 C26 C27 C28 176.6(2) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C27 C26 C31 C30 0.8(3) . . . . ?
C19 C26 C31 C30 -175.85(18) . . . . ?
C29 C30 C31 C26 -0.7(3) . . . . ?
C17 C18 C33 C34 -54.5(2) . . . . ?
C13 C18 C33 C34 124.43(18) . . . . ?
C17 C18 C33 C40 74.6(2) . . . . ?
C13 C18 C33 C40 -106.5(2) . . . . ?
C18 C33 C34 C35 -82.4(2) . . . . ?
C40 C33 C34 C35 148.06(17) . . . . ?
C18 C33 C34 C39 97.3(2) . . . . ?
C40 C33 C34 C39 -32.2(2) . . . . ?
C39 C34 C35 C36 0.5(3) . . . . ?
C33 C34 C35 C36 -179.73(18) . . . . ?
C34 C35 C36 C37 -0.4(3) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C37 C38 C39 C34 -0.4(3) . . . . ?
C35 C34 C39 C38 -0.1(3) . . . . ?
C33 C34 C39 C38 -179.83(18) . . . . ?
C18 C33 C40 C45 142.07(18) . . . . ?
C34 C33 C40 C45 -89.2(2) . . . . ?
C18 C33 C40 C41 -38.6(3) . . . . ?
C34 C33 C40 C41 90.2(2) . . . . ?
C45 C40 C41 C42 -0.1(3) . . . . ?
C33 C40 C41 C42 -179.5(2) . . . . ?
C40 C41 C42 C43 -0.6(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 0.9(4) . . . . ?
C41 C40 C45 C44 1.3(3) . . . . ?
C33 C40 C45 C44 -179.32(19) . . . . ?
C43 C44 C45 C40 -1.7(3) . . . . ?
C2 N2 C46 C47 -111.97(19) . . . . ?
Yb1 N2 C46 C47 111.27(16) . . . . ?
C2 N2 C46 C51 72.6(2) . . . . ?
Yb1 N2 C46 C51 -64.2(2) . . . . ?
N2 C46 C47 C48 -171.67(16) . . . . ?
C51 C46 C47 C48 4.0(2) . . . . ?
N2 C46 C47 C52 10.6(2) . . . . ?
C51 C46 C47 C52 -173.79(15) . . . . ?
C46 C47 C48 C49 1.4(3) . . . . ?
C52 C47 C48 C49 179.04(16) . . . . ?
C47 C48 C49 C50 -4.4(3) . . . . ?
C47 C48 C49 C65 177.67(18) . . . . ?
C48 C49 C50 C51 2.1(3) . . . . ?
C65 C49 C50 C51 -179.91(18) . . . . ?
C49 C50 C51 C46 3.1(3) . . . . ?
C49 C50 C51 C66 -175.70(17) . . . . ?
N2 C46 C51 C50 169.41(16) . . . . ?
C47 C46 C51 C50 -6.1(3) . . . . ?
N2 C46 C51 C66 -11.7(2) . . . . ?
C47 C46 C51 C66 172.73(15) . . . . ?
C48 C47 C52 C53 78.4(2) . . . . ?
C46 C47 C52 C53 -103.90(18) . . . . ?
C48 C47 C52 C59 -50.4(2) . . . . ?
C46 C47 C52 C59 127.29(17) . . . . ?
C47 C52 C53 C58 -47.6(2) . . . . ?
C59 C52 C53 C58 81.2(2) . . . . ?
C47 C52 C53 C54 136.59(18) . . . . ?
C59 C52 C53 C54 -94.6(2) . . . . ?
C58 C53 C54 C55 -0.8(3) . . . . ?
C52 C53 C54 C55 175.21(19) . . . . ?
C53 C54 C55 C56 1.1(3) . . . . ?
C54 C55 C56 C57 -0.6(3) . . . . ?
C55 C56 C57 C58 -0.1(3) . . . . ?
C56 C57 C58 C53 0.4(3) . . . . ?
C54 C53 C58 C57 0.0(3) . . . . ?
C52 C53 C58 C57 -175.84(17) . . . . ?
C53 C52 C59 C60 2.0(2) . . . . ?
C47 C52 C59 C60 132.43(18) . . . . ?
C53 C52 C59 C64 178.81(16) . . . . ?
C47 C52 C59 C64 -50.7(2) . . . . ?
C64 C59 C60 C61 0.6(3) . . . . ?
C52 C59 C60 C61 177.47(17) . . . . ?
C59 C60 C61 C62 -0.7(3) . . . . ?
C60 C61 C62 C63 0.5(3) . . . . ?
C61 C62 C63 C64 -0.1(3) . . . . ?
C62 C63 C64 C59 0.0(3) . . . . ?
C60 C59 C64 C63 -0.2(3) . . . . ?
C52 C59 C64 C63 -177.25(17) . . . . ?
C50 C51 C66 C73 -115.34(19) . . . . ?
C46 C51 C66 C73 65.8(2) . . . . ?
C50 C51 C66 C67 14.0(2) . . . . ?
C46 C51 C66 C67 -164.84(16) . . . . ?
C73 C66 C67 C72 11.6(3) . . . . ?
C51 C66 C67 C72 -118.2(2) . . . . ?
C73 C66 C67 C68 -164.32(17) . . . . ?
C51 C66 C67 C68 65.9(2) . . . . ?
C72 C67 C68 C69 0.3(3) . . . . ?
C66 C67 C68 C69 176.38(19) . . . . ?
C67 C68 C69 C70 -0.8(3) . . . . ?
C68 C69 C70 C71 0.6(4) . . . . ?
C69 C70 C71 C72 0.1(4) . . . . ?
C68 C67 C72 C71 0.5(3) . . . . ?
C66 C67 C72 C71 -175.44(19) . . . . ?
C70 C71 C72 C67 -0.7(3) . . . . ?
C67 C66 C73 C74 -83.1(2) . . . . ?
C51 C66 C73 C74 47.2(2) . . . . ?
C67 C66 C73 C78 94.2(2) . . . . ?
C51 C66 C73 C78 -135.43(17) . . . . ?
C67 C66 C73 Yb1 -177.27(11) . . . . ?
C51 C66 C73 Yb1 -46.90(18) . . . . ?
C78 C73 C74 C75 3.1(3) . . . . ?
C66 C73 C74 C75 -179.57(17) . . . . ?
Yb1 C73 C74 C75 -64.33(18) . . . . ?
C78 C73 C74 Yb1 67.41(15) . . . . ?
C66 C73 C74 Yb1 -115.24(16) . . . . ?
C73 C74 C75 C76 -1.8(3) . . . . ?
Yb1 C74 C75 C76 -63.31(18) . . . . ?
C73 C74 C75 Yb1 61.47(17) . . . . ?
C74 C75 C76 C77 -0.4(3) . . . . ?
Yb1 C75 C76 C77 -63.04(18) . . . . ?
C74 C75 C76 Yb1 62.61(18) . . . . ?
C75 C76 C77 C78 1.4(3) . . . . ?
Yb1 C76 C77 C78 -63.20(17) . . . . ?
C75 C76 C77 Yb1 64.61(19) . . . . ?
C76 C77 C78 C73 -0.1(3) . . . . ?
Yb1 C77 C78 C73 -65.94(16) . . . . ?
C76 C77 C78 Yb1 65.79(18) . . . . ?
C74 C73 C78 C77 -2.1(3) . . . . ?
C66 C73 C78 C77 -179.47(17) . . . . ?
Yb1 C73 C78 C77 67.39(17) . . . . ?
C74 C73 C78 Yb1 -69.47(16) . . . . ?
C66 C73 C78 Yb1 113.13(15) . . . . ?
C79 O1 C80 C81 167.36(18) . . . . ?
Yb1 O1 C80 C81 -41.8(2) . . . . ?
C82 O2 C81 C80 156.7(2) . . . . ?
Yb1 O2 C81 C80 -45.3(3) . . . . ?
O1 C80 C81 O2 55.6(3) . . . . ?
C7S C2S C3S C4S 3.7(5) . . . . ?
C1S C2S C3S C4S -178.0(4) . . . . ?
C2S C3S C4S C5S -2.4(6) . . . . ?
C3S C4S C5S C6S 0.3(6) . . . . ?
C4S C5S C6S C7S 0.5(6) . . . . ?
C3S C2S C7S C6S -2.9(4) . . . . ?
C1S C2S C7S C6S 178.8(3) . . . . ?
C5S C6S C7S C2S 0.9(5) . . . . ?
C14S C9S C10S C11S 0.0 . . . . ?
C8S C9S C10S C11S 177.7(4) . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C13S 0.0 . . . . ?
C11S C12S C13S C14S 0.0 . . . . ?
C12S C13S C14S C9S 0.0 . . . . ?
C10S C9S C14S C13S 0.0 . . . . ?
C8S C9S C14S C13S -177.7(4) . . . . ?
C14Q C9Q C10Q C11Q 0.0 . . . . ?
C8Q C9Q C10Q C11Q -176.0(5) . . . . ?
C9Q C10Q C11Q C12Q 0.0 . . . . ?
C10Q C11Q C12Q C13Q 0.0 . . . . ?
C11Q C12Q C13Q C14Q 0.0 . . . . ?
C12Q C13Q C14Q C9Q 0.0 . . . . ?
C10Q C9Q C14Q C13Q 0.0 . . . . ?
C8Q C9Q C14Q C13Q 176.0(5) . . . . ?
C21S C16S C17S C18S 0.0 . . . . ?
C15S C16S C17S C18S 173.0(12) . . . . ?
C16S C17S C18S C19S 0.0 . . . . ?
C17S C18S C19S C20S 0.0 . . . . ?
C18S C19S C20S C21S 0.0 . . . . ?
C19S C20S C21S C16S 0.0 . . . . ?
C17S C16S C21S C20S 0.0 . . . . ?
C15S C16S C21S C20S -173.2(12) . . . . ?
C21Q C16Q C17Q C18Q 0.0 . . . . ?
C15Q C16Q C17Q C18Q 175.1(18) . . . . ?
C16Q C17Q C18Q C19Q 0.0 . . . . ?
C17Q C18Q C19Q C20Q 0.0 . . . . ?
C18Q C19Q C20Q C21Q 0.0 . . . . ?
C19Q C20Q C21Q C16Q 0.0 . . . . ?
C17Q C16Q C21Q C20Q 0.0 . . . . ?
C15Q C16Q C21Q C20Q -174.9(19) . . . . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_smbianph1
_database_code_depnum_ccdc_archive 'CCDC 2022602'
loop_
_audit_author_name
_audit_author_address
'Evgeny Baranov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H70 N2 O2 Sm'
_chemical_formula_weight         1265.75

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.7407(11)
_cell_length_b                   18.7955(17)
_cell_length_c                   24.607(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.497(3)
_cell_angle_gamma                90
_cell_volume                     6152.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.86

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             2616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.007
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source\^A                \^A
_diffrn_measurement_device_type  Â
_diffrn_measurement_method\^A    \^A
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75305
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14093
_reflns_number_gt                10074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX3
_computing_cell_refinement\^A    Â
_computing_data_reduction        Â
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+17.3239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14093
_refine_ls_number_parameters     788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.37930(2) 0.64872(2) 0.72746(2) 0.01150(6) Uani 1 1 d . . . . .
N1 N 0.4964(2) 0.74766(16) 0.75048(12) 0.0118(6) Uani 1 1 d . . . . .
N2 N 0.3214(2) 0.72631(16) 0.79215(12) 0.0110(6) Uani 1 1 d . . . . .
C1 C 0.4883(3) 0.77661(18) 0.80114(15) 0.0103(7) Uani 1 1 d . . . . .
C2 C 0.4032(3) 0.76591(19) 0.82087(15) 0.0113(8) Uani 1 1 d . . . . .
C3 C 0.4165(3) 0.80357(19) 0.87473(15) 0.0133(8) Uani 1 1 d . . . . .
C4 C 0.5096(3) 0.84019(19) 0.88379(15) 0.0125(8) Uani 1 1 d . . . . .
C5 C 0.5562(3) 0.82553(19) 0.83919(15) 0.0120(8) Uani 1 1 d . . . . .
C6 C 0.6461(3) 0.85938(19) 0.84115(16) 0.0152(8) Uani 1 1 d . . . . .
H6A H 0.6794 0.8526 0.8120 0.018 Uiso 1 1 calc R U . . .
C7 C 0.6880(3) 0.9045(2) 0.88740(17) 0.0185(9) Uani 1 1 d . . . . .
H7A H 0.7504 0.9271 0.8887 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6433(3) 0.9168(2) 0.92998(17) 0.0197(9) Uani 1 1 d . . . . .
H8A H 0.6747 0.9471 0.9602 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5492(3) 0.8843(2) 0.92902(16) 0.0159(8) Uani 1 1 d . . . . .
C10 C 0.4909(3) 0.8918(2) 0.96926(16) 0.0202(9) Uani 1 1 d . . . . .
H10A H 0.5135 0.9221 1.0008 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4025(3) 0.8555(2) 0.96221(15) 0.0198(8) Uani 1 1 d . . . . .
H11A H 0.3657 0.8600 0.9900 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3636(3) 0.8111(2) 0.91518(15) 0.0154(8) Uani 1 1 d . . . . .
H12A H 0.3016 0.7869 0.9116 0.018 Uiso 1 1 calc R U . . .
C13 C 0.5914(3) 0.74572(19) 0.73928(15) 0.0116(8) Uani 1 1 d . . . . .
C14 C 0.6002(3) 0.76955(19) 0.68595(15) 0.0118(8) Uani 1 1 d . . . . .
C15 C 0.6952(3) 0.7751(2) 0.67610(15) 0.0142(8) Uani 1 1 d . . . . .
H15A H 0.7013 0.7937 0.6412 0.017 Uiso 1 1 calc R U . . .
C16 C 0.7811(3) 0.7544(2) 0.71556(16) 0.0156(8) Uani 1 1 d . . . . .
C17 C 0.7699(3) 0.72138(19) 0.76433(15) 0.0142(8) Uani 1 1 d . . . . .
H17A H 0.8273 0.7023 0.7900 0.017 Uiso 1 1 calc R U . . .
C18 C 0.6763(3) 0.71586(19) 0.77619(15) 0.0116(8) Uani 1 1 d . . . . .
C19 C 0.5036(3) 0.78691(19) 0.64246(15) 0.0135(8) Uani 1 1 d . . . . .
H19A H 0.4668 0.8230 0.6596 0.016 Uiso 1 1 calc R U . . .
C20 C 0.4359(3) 0.72146(19) 0.62908(15) 0.0123(8) Uani 1 1 d . . . . .
C21 C 0.3321(3) 0.7287(2) 0.61806(15) 0.0156(8) Uani 1 1 d . . . . .
H21A H 0.3038 0.7747 0.6190 0.019 Uiso 1 1 calc R U . . .
C22 C 0.2690(3) 0.6700(2) 0.60567(16) 0.0176(9) Uani 1 1 d . . . . .
H22A H 0.1983 0.6759 0.5984 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3094(3) 0.6027(2) 0.60394(15) 0.0172(9) Uani 1 1 d . . . . .
H23A H 0.2666 0.5624 0.5956 0.021 Uiso 1 1 calc R U . . .
C24 C 0.4127(3) 0.5946(2) 0.61448(15) 0.0148(8) Uani 1 1 d . . . . .
H24A H 0.4408 0.5487 0.6129 0.018 Uiso 1 1 calc R U . . .
C25 C 0.4754(3) 0.6536(2) 0.62733(14) 0.0141(8) Uani 1 1 d . . . . .
H25A H 0.5462 0.6474 0.6350 0.017 Uiso 1 1 calc R U . . .
C26 C 0.5227(3) 0.8204(2) 0.58971(15) 0.0148(8) Uani 1 1 d . . . . .
C27 C 0.5374(3) 0.7808(2) 0.54501(17) 0.0223(9) Uani 1 1 d . . . . .
H27A H 0.5290 0.7306 0.5449 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5643(3) 0.8134(3) 0.50035(18) 0.0298(11) Uani 1 1 d . . . . .
H28A H 0.5740 0.7855 0.4700 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5768(4) 0.8857(3) 0.49992(18) 0.0366(12) Uani 1 1 d . . . . .
H29A H 0.5963 0.9079 0.4696 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5611(4) 0.9260(3) 0.5436(2) 0.0441(14) Uani 1 1 d . . . . .
H30A H 0.5698 0.9761 0.5437 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5326(4) 0.8929(2) 0.58765(18) 0.0311(11) Uani 1 1 d . . . . .
H31A H 0.5197 0.9212 0.6171 0.037 Uiso 1 1 calc R U . . .
C32 C 0.8839(3) 0.7651(2) 0.70529(17) 0.0227(9) Uani 1 1 d . . . . .
H32A H 0.8774 0.7713 0.6650 0.034 Uiso 1 1 calc R U . . .
H32B H 0.9259 0.7235 0.7188 0.034 Uiso 1 1 calc R U . . .
H32C H 0.9151 0.8076 0.7254 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6598(3) 0.67392(19) 0.82638(15) 0.0118(8) Uani 1 1 d . . . . .
H33A H 0.6265 0.7072 0.8478 0.014 Uiso 1 1 calc R U . . .
C34 C 0.5861(3) 0.61283(19) 0.80675(15) 0.0122(8) Uani 1 1 d . . . . .
C35 C 0.5170(3) 0.5955(2) 0.83749(15) 0.0144(8) Uani 1 1 d . . . . .
H35A H 0.5154 0.6226 0.8698 0.017 Uiso 1 1 calc R U . . .
C36 C 0.4508(3) 0.5393(2) 0.82170(16) 0.0163(8) Uani 1 1 d . . . . .
H36A H 0.4039 0.5285 0.8431 0.020 Uiso 1 1 calc R U . . .
C37 C 0.4525(3) 0.4986(2) 0.77465(17) 0.0186(9) Uani 1 1 d . . . . .
H37A H 0.4072 0.4600 0.7639 0.022 Uiso 1 1 calc R U . . .
C38 C 0.5212(3) 0.5151(2) 0.74376(16) 0.0168(8) Uani 1 1 d . . . . .
H38A H 0.5236 0.4872 0.7119 0.020 Uiso 1 1 calc R U . . .
C39 C 0.5869(3) 0.5726(2) 0.75919(16) 0.0151(8) Uani 1 1 d . . . . .
H39A H 0.6324 0.5843 0.7372 0.018 Uiso 1 1 calc R U . . .
C40 C 0.7551(3) 0.6480(2) 0.86738(14) 0.0135(7) Uani 1 1 d . . . . .
C41 C 0.7907(3) 0.6835(2) 0.91776(16) 0.0171(8) Uani 1 1 d . . . . .
H41A H 0.7546 0.7232 0.9264 0.020 Uiso 1 1 calc R U . . .
C42 C 0.8784(3) 0.6620(2) 0.95578(17) 0.0224(9) Uani 1 1 d . . . . .
H42A H 0.9019 0.6868 0.9902 0.027 Uiso 1 1 calc R U . . .
C43 C 0.9313(3) 0.6045(2) 0.94350(17) 0.0220(9) Uani 1 1 d . . . . .
H43A H 0.9919 0.5900 0.9692 0.026 Uiso 1 1 calc R U . . .
C44 C 0.8960(3) 0.5681(2) 0.89378(17) 0.0202(9) Uani 1 1 d . . . . .
H44A H 0.9319 0.5280 0.8855 0.024 Uiso 1 1 calc R U . . .
C45 C 0.8088(3) 0.5895(2) 0.85605(17) 0.0181(9) Uani 1 1 d . . . . .
H45A H 0.7852 0.5641 0.8219 0.022 Uiso 1 1 calc R U . . .
C46 C 0.2306(3) 0.74307(19) 0.80580(14) 0.0110(8) Uani 1 1 d . . . . .
C47 C 0.1773(3) 0.68947(19) 0.82572(15) 0.0117(8) Uani 1 1 d . . . . .
C48 C 0.0920(3) 0.7066(2) 0.84397(15) 0.0142(8) Uani 1 1 d . . . . .
H48A H 0.0572 0.6699 0.8578 0.017 Uiso 1 1 calc R U . . .
C49 C 0.0570(3) 0.7755(2) 0.84243(15) 0.0142(8) Uani 1 1 d . . . . .
C50 C 0.1058(3) 0.8275(2) 0.81878(15) 0.0138(8) Uani 1 1 d . . . . .
H50A H 0.0805 0.8747 0.8158 0.017 Uiso 1 1 calc R U . . .
C51 C 0.1903(3) 0.81245(19) 0.79945(14) 0.0117(8) Uani 1 1 d . . . . .
C52 C 0.2173(3) 0.6138(2) 0.82769(15) 0.0130(8) Uani 1 1 d . . . . .
H52A H 0.2911 0.6195 0.8316 0.016 Uiso 1 1 calc R U . . .
C53 C 0.1790(3) 0.5743(2) 0.77226(16) 0.0140(8) Uani 1 1 d . . . . .
C54 C 0.1946(3) 0.5012(2) 0.76818(17) 0.0209(9) Uani 1 1 d . . . . .
H54A H 0.2293 0.4755 0.8005 0.025 Uiso 1 1 calc R U . . .
C55 C 0.1602(3) 0.4655(2) 0.71752(19) 0.0272(10) Uani 1 1 d . . . . .
H55A H 0.1709 0.4158 0.7157 0.033 Uiso 1 1 calc R U . . .
C56 C 0.1107(3) 0.5018(3) 0.66994(19) 0.0289(11) Uani 1 1 d . . . . .
H56A H 0.0866 0.4771 0.6355 0.035 Uiso 1 1 calc R U . . .
C57 C 0.0964(3) 0.5739(2) 0.67255(18) 0.0261(10) Uani 1 1 d . . . . .
H57A H 0.0633 0.5993 0.6397 0.031 Uiso 1 1 calc R U . . .
C58 C 0.1306(3) 0.6101(2) 0.72341(16) 0.0201(9) Uani 1 1 d . . . . .
H58A H 0.1207 0.6600 0.7247 0.024 Uiso 1 1 calc R U . . .
C59 C 0.2100(3) 0.57406(19) 0.88029(15) 0.0129(8) Uani 1 1 d . . . . .
C60 C 0.2763(3) 0.5940(2) 0.93049(16) 0.0204(9) Uani 1 1 d . . . . .
H60A H 0.3233 0.6310 0.9303 0.024 Uiso 1 1 calc R U . . .
C61 C 0.2752(3) 0.5613(2) 0.98066(17) 0.0258(10) Uani 1 1 d . . . . .
H61A H 0.3211 0.5760 1.0145 0.031 Uiso 1 1 calc R U . . .
C62 C 0.2074(3) 0.5073(2) 0.98154(18) 0.0244(10) Uani 1 1 d . . . . .
H62A H 0.2071 0.4840 1.0158 0.029 Uiso 1 1 calc R U . . .
C63 C 0.1406(3) 0.4875(2) 0.93251(17) 0.0200(9) Uani 1 1 d . . . . .
H63A H 0.0935 0.4507 0.9329 0.024 Uiso 1 1 calc R U . . .
C64 C 0.1412(3) 0.5210(2) 0.88221(17) 0.0184(9) Uani 1 1 d . . . . .
H64A H 0.0938 0.5072 0.8487 0.022 Uiso 1 1 calc R U . . .
C65 C -0.0316(3) 0.7955(2) 0.86538(17) 0.0203(9) Uani 1 1 d . . . . .
H65A H -0.0469 0.7561 0.8880 0.030 Uiso 1 1 calc R U . . .
H65B H -0.0901 0.8051 0.8342 0.030 Uiso 1 1 calc R U . . .
H65C H -0.0151 0.8381 0.8888 0.030 Uiso 1 1 calc R U . . .
C66 C 0.2371(3) 0.86926(19) 0.76951(15) 0.0136(8) Uani 1 1 d . . . . .
H66A H 0.3111 0.8597 0.7794 0.016 Uiso 1 1 calc R U . . .
C67 C 0.2018(3) 0.86392(19) 0.70592(15) 0.0144(8) Uani 1 1 d . . . . .
C68 C 0.2524(3) 0.9033(2) 0.67375(17) 0.0210(9) Uani 1 1 d . . . . .
H68A H 0.3090 0.9310 0.6920 0.025 Uiso 1 1 calc R U . . .
C69 C 0.2223(3) 0.9031(2) 0.61609(18) 0.0269(10) Uani 1 1 d . . . . .
H69A H 0.2572 0.9313 0.5950 0.032 Uiso 1 1 calc R U . . .
C70 C 0.1420(3) 0.8621(2) 0.58882(17) 0.0288(11) Uani 1 1 d . . . . .
H70A H 0.1212 0.8619 0.5490 0.035 Uiso 1 1 calc R U . . .
C71 C 0.0917(3) 0.8214(2) 0.61957(18) 0.0277(10) Uani 1 1 d . . . . .
H71A H 0.0369 0.7923 0.6009 0.033 Uiso 1 1 calc R U . . .
C72 C 0.1211(3) 0.8226(2) 0.67811(17) 0.0222(9) Uani 1 1 d . . . . .
H72A H 0.0855 0.7950 0.6991 0.027 Uiso 1 1 calc R U . . .
C73 C 0.2242(3) 0.9442(2) 0.79004(16) 0.0151(8) Uani 1 1 d . . . . .
C74 C 0.2932(3) 0.9705(2) 0.83713(17) 0.0207(9) Uani 1 1 d . . . . .
H74A H 0.3479 0.9414 0.8558 0.025 Uiso 1 1 calc R U . . .
C75 C 0.2835(3) 1.0382(2) 0.85721(18) 0.0277(10) Uani 1 1 d . . . . .
H75A H 0.3310 1.0551 0.8896 0.033 Uiso 1 1 calc R U . . .
C76 C 0.2044(4) 1.0812(2) 0.82999(19) 0.0325(12) Uani 1 1 d . . . . .
H76A H 0.1981 1.1280 0.8433 0.039 Uiso 1 1 calc R U . . .
C77 C 0.1354(3) 1.0560(2) 0.78379(19) 0.0296(11) Uani 1 1 d . . . . .
H77A H 0.0807 1.0852 0.7653 0.035 Uiso 1 1 calc R U . . .
C78 C 0.1450(3) 0.9878(2) 0.76380(17) 0.0207(9) Uani 1 1 d . . . . .
H78A H 0.0966 0.9708 0.7318 0.025 Uiso 1 1 calc R U . . .
O1S O -0.0409(2) 0.44016(17) 0.54656(12) 0.0312(7) Uani 1 1 d . . . . .
O2S O 0.0677(3) 0.33335(18) 0.45597(13) 0.0453(9) Uani 1 1 d . . . . .
C1S C -0.1365(3) 0.4455(3) 0.5583(2) 0.0409(13) Uani 1 1 d . . . . .
H1SA H -0.1320 0.4771 0.5905 0.061 Uiso 1 1 calc R U . . .
H1SB H -0.1586 0.3982 0.5670 0.061 Uiso 1 1 calc R U . . .
H1SC H -0.1851 0.4649 0.5255 0.061 Uiso 1 1 calc R U . . .
C2S C -0.0410(3) 0.3936(3) 0.50127(19) 0.0359(12) Uani 1 1 d . . . . .
H2SA H -0.0778 0.4154 0.4654 0.043 Uiso 1 1 calc R U . . .
H2SB H -0.0744 0.3482 0.5062 0.043 Uiso 1 1 calc R U . . .
C3S C 0.0663(3) 0.3804(2) 0.50084(18) 0.0315(11) Uani 1 1 d . . . . .
H3SA H 0.0994 0.4258 0.4957 0.038 Uiso 1 1 calc R U . . .
H3SB H 0.1031 0.3591 0.5369 0.038 Uiso 1 1 calc R U . . .
C4S C 0.1676(4) 0.3180(3) 0.4534(2) 0.0485(14) Uani 1 1 d . . . . .
H4SA H 0.1664 0.2823 0.4243 0.073 Uiso 1 1 calc R U . . .
H4SB H 0.2057 0.2995 0.4898 0.073 Uiso 1 1 calc R U . . .
H4SC H 0.1996 0.3615 0.4445 0.073 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N2 2.434(3) . ?
Sm1 N1 2.431(3) . ?
Sm1 C21 3.009(4) . ?
Sm1 C22 3.027(4) . ?
Sm1 C20 3.046(4) . ?
Sm1 C35 3.058(4) . ?
N1 C1 1.390(4) . ?
N1 C13 1.401(4) . ?
N2 C2 1.385(5) . ?
N2 C46 1.407(4) . ?
C1 C2 1.388(5) . ?
C1 C5 1.468(5) . ?
C2 C3 1.473(5) . ?
C3 C12 1.379(5) . ?
C3 C4 1.420(5) . ?
C4 C9 1.385(5) . ?
C4 C5 1.429(5) . ?
C5 C6 1.380(5) . ?
C6 C7 1.421(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.361(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.426(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.428(5) . ?
C10 C11 1.366(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.418(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.420(5) . ?
C13 C18 1.403(5) . ?
C14 C15 1.390(5) . ?
C14 C19 1.517(5) . ?
C15 C16 1.384(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(5) . ?
C16 C32 1.509(5) . ?
C17 C18 1.392(5) . ?
C17 H17A 0.9500 . ?
C18 C33 1.529(5) . ?
C19 C20 1.528(5) . ?
C19 C26 1.523(5) . ?
C19 H19A 1.0000 . ?
C20 C25 1.392(5) . ?
C20 C21 1.389(5) . ?
C21 C22 1.390(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.372(5) . ?
C26 C27 1.384(5) . ?
C27 C28 1.386(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.371(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.375(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(6) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.527(5) . ?
C33 C40 1.519(5) . ?
C33 H33A 1.0000 . ?
C34 C39 1.396(5) . ?
C34 C35 1.392(5) . ?
C35 C36 1.384(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.393(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.387(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.398(5) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.385(5) . ?
C40 C45 1.390(5) . ?
C41 C42 1.388(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.377(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.380(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.404(5) . ?
C46 C51 1.410(5) . ?
C47 C48 1.393(5) . ?
C47 C52 1.521(5) . ?
C48 C49 1.379(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.392(5) . ?
C49 C65 1.512(5) . ?
C50 C51 1.389(5) . ?
C50 H50A 0.9500 . ?
C51 C66 1.528(5) . ?
C52 C53 1.527(5) . ?
C52 C59 1.519(5) . ?
C52 H52A 1.0000 . ?
C53 C58 1.392(5) . ?
C53 C54 1.398(5) . ?
C54 C55 1.389(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.378(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.374(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.398(5) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.390(5) . ?
C59 C64 1.383(5) . ?
C60 C61 1.382(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.383(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.372(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.390(5) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.521(5) . ?
C66 C73 1.522(5) . ?
C66 H66A 1.0000 . ?
C67 C72 1.386(5) . ?
C67 C68 1.391(5) . ?
C68 C69 1.375(6) . ?
C68 H68A 0.9500 . ?
C69 C70 1.376(6) . ?
C69 H69A 0.9500 . ?
C70 C71 1.378(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.396(6) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.391(6) . ?
C73 C78 1.385(5) . ?
C74 C75 1.383(6) . ?
C74 H74A 0.9500 . ?
C75 C76 1.385(6) . ?
C75 H75A 0.9500 . ?
C76 C77 1.370(6) . ?
C76 H76A 0.9500 . ?
C77 C78 1.391(6) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
O1S C2S 1.417(5) . ?
O1S C1S 1.416(5) . ?
O2S C3S 1.419(5) . ?
O2S C4S 1.419(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.498(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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 Sm1 N1 72.25(10) . . ?
N2 Sm1 C21 104.66(10) . . ?
N1 Sm1 C21 78.92(10) . . ?
N2 Sm1 C22 113.82(10) . . ?
N1 Sm1 C22 105.53(10) . . ?
C21 Sm1 C22 26.63(10) . . ?
N2 Sm1 C20 116.17(10) . . ?
N1 Sm1 C20 63.65(10) . . ?
C21 Sm1 C20 26.52(10) . . ?
C22 Sm1 C20 46.99(10) . . ?
N2 Sm1 C35 81.27(10) . . ?
N1 Sm1 C35 79.47(10) . . ?
C21 Sm1 C35 154.52(10) . . ?
C22 Sm1 C35 164.86(10) . . ?
C20 Sm1 C35 128.78(10) . . ?
C1 N1 C13 118.4(3) . . ?
C1 N1 Sm1 108.1(2) . . ?
C13 N1 Sm1 122.0(2) . . ?
C2 N2 C46 114.4(3) . . ?
C2 N2 Sm1 107.4(2) . . ?
C46 N2 Sm1 138.1(2) . . ?
N1 C1 C2 121.4(3) . . ?
N1 C1 C5 129.5(3) . . ?
C2 C1 C5 108.9(3) . . ?
N2 C2 C1 123.1(3) . . ?
N2 C2 C3 128.3(3) . . ?
C1 C2 C3 108.6(3) . . ?
C12 C3 C4 117.0(3) . . ?
C12 C3 C2 136.8(3) . . ?
C4 C3 C2 106.2(3) . . ?
C9 C4 C5 124.9(3) . . ?
C9 C4 C3 125.0(3) . . ?
C5 C4 C3 110.2(3) . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C1 137.0(3) . . ?
C4 C5 C1 106.0(3) . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C8 C7 C6 123.2(4) . . ?
C8 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C4 C9 C8 116.2(3) . . ?
C4 C9 C10 116.2(3) . . ?
C8 C9 C10 127.5(4) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 122.7(3) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C3 C12 C11 119.3(4) . . ?
C3 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C14 C13 C18 118.4(3) . . ?
C14 C13 N1 118.2(3) . . ?
C18 C13 N1 123.2(3) . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 C19 117.3(3) . . ?
C15 C14 C19 123.7(3) . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 118.1(3) . . ?
C15 C16 C32 121.0(3) . . ?
C17 C16 C32 120.9(4) . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C13 C18 C17 119.7(3) . . ?
C13 C18 C33 117.5(3) . . ?
C17 C18 C33 122.6(3) . . ?
C14 C19 C20 110.9(3) . . ?
C14 C19 C26 112.5(3) . . ?
C20 C19 C26 112.0(3) . . ?
C14 C19 H19A 107.0 . . ?
C20 C19 H19A 107.0 . . ?
C26 C19 H19A 107.0 . . ?
C25 C20 C21 118.3(3) . . ?
C25 C20 C19 121.6(3) . . ?
C21 C20 C19 120.2(3) . . ?
C25 C20 Sm1 78.0(2) . . ?
C21 C20 Sm1 75.3(2) . . ?
C19 C20 Sm1 116.9(2) . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 Sm1 78.2(2) . . ?
C22 C21 Sm1 77.4(2) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
Sm1 C21 H21A 115.5 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 Sm1 78.8(2) . . ?
C21 C22 Sm1 76.0(2) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
Sm1 C22 H22A 115.9 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C20 C25 C24 120.9(3) . . ?
C20 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C31 C26 C27 117.9(4) . . ?
C31 C26 C19 118.8(4) . . ?
C27 C26 C19 123.1(4) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C26 C31 C30 121.6(4) . . ?
C26 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
C16 C32 H32A 109.5 . . ?
C16 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C16 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C33 C34 110.7(3) . . ?
C18 C33 C40 115.1(3) . . ?
C34 C33 C40 111.2(3) . . ?
C18 C33 H33A 106.4 . . ?
C34 C33 H33A 106.4 . . ?
C40 C33 H33A 106.4 . . ?
C39 C34 C35 118.5(3) . . ?
C39 C34 C33 121.9(3) . . ?
C35 C34 C33 119.5(3) . . ?
C34 C35 C36 121.1(4) . . ?
C34 C35 Sm1 78.3(2) . . ?
C36 C35 Sm1 77.5(2) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
Sm1 C35 H35A 115.3 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C38 C37 C36 119.2(4) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C34 C39 C38 120.4(3) . . ?
C34 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C41 C40 C45 118.3(3) . . ?
C41 C40 C33 119.5(3) . . ?
C45 C40 C33 122.2(3) . . ?
C40 C41 C42 121.1(4) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 C40 120.8(4) . . ?
C44 C45 H45A 119.6 . . ?
C40 C45 H45A 119.6 . . ?
C47 C46 C51 118.5(3) . . ?
C47 C46 N2 119.6(3) . . ?
C51 C46 N2 121.9(3) . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 C52 117.8(3) . . ?
C48 C47 C52 122.1(3) . . ?
C49 C48 C47 121.6(3) . . ?
C49 C48 H48A 119.2 . . ?
C47 C48 H48A 119.2 . . ?
C48 C49 C50 118.0(3) . . ?
C48 C49 C65 122.1(3) . . ?
C50 C49 C65 119.9(3) . . ?
C51 C50 C49 122.1(3) . . ?
C51 C50 H50A 119.0 . . ?
C49 C50 H50A 119.0 . . ?
C50 C51 C46 119.3(3) . . ?
C50 C51 C66 120.8(3) . . ?
C46 C51 C66 119.9(3) . . ?
C53 C52 C59 116.1(3) . . ?
C53 C52 C47 112.7(3) . . ?
C59 C52 C47 112.8(3) . . ?
C53 C52 H52A 104.6 . . ?
C59 C52 H52A 104.6 . . ?
C47 C52 H52A 104.6 . . ?
C58 C53 C54 117.5(4) . . ?
C58 C53 C52 121.3(3) . . ?
C54 C53 C52 121.2(3) . . ?
C53 C54 C55 120.9(4) . . ?
C53 C54 H54A 119.5 . . ?
C55 C54 H54A 119.5 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 119.6(4) . . ?
C55 C56 H56A 120.2 . . ?
C57 C56 H56A 120.2 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C53 C58 C57 121.3(4) . . ?
C53 C58 H58A 119.4 . . ?
C57 C58 H58A 119.4 . . ?
C60 C59 C64 117.7(3) . . ?
C60 C59 C52 117.1(3) . . ?
C64 C59 C52 125.1(3) . . ?
C59 C60 C61 121.5(4) . . ?
C59 C60 H60A 119.2 . . ?
C61 C60 H60A 119.2 . . ?
C60 C61 C62 119.9(4) . . ?
C60 C61 H61A 120.1 . . ?
C62 C61 H61A 120.1 . . ?
C63 C62 C61 119.4(4) . . ?
C63 C62 H62A 120.3 . . ?
C61 C62 H62A 120.3 . . ?
C62 C63 C64 120.6(4) . . ?
C62 C63 H63A 119.7 . . ?
C64 C63 H63A 119.7 . . ?
C59 C64 C63 120.9(4) . . ?
C59 C64 H64A 119.6 . . ?
C63 C64 H64A 119.6 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C73 111.6(3) . . ?
C67 C66 C51 112.7(3) . . ?
C73 C66 C51 112.9(3) . . ?
C67 C66 H66A 106.4 . . ?
C73 C66 H66A 106.4 . . ?
C51 C66 H66A 106.4 . . ?
C72 C67 C68 118.0(4) . . ?
C72 C67 C66 123.7(3) . . ?
C68 C67 C66 118.3(3) . . ?
C69 C68 C67 121.5(4) . . ?
C69 C68 H68A 119.3 . . ?
C67 C68 H68A 119.3 . . ?
C68 C69 C70 120.2(4) . . ?
C68 C69 H69A 119.9 . . ?
C70 C69 H69A 119.9 . . ?
C71 C70 C69 119.7(4) . . ?
C71 C70 H70A 120.2 . . ?
C69 C70 H70A 120.2 . . ?
C70 C71 C72 120.1(4) . . ?
C70 C71 H71A 119.9 . . ?
C72 C71 H71A 119.9 . . ?
C67 C72 C71 120.6(4) . . ?
C67 C72 H72A 119.7 . . ?
C71 C72 H72A 119.7 . . ?
C74 C73 C78 118.1(4) . . ?
C74 C73 C66 119.5(3) . . ?
C78 C73 C66 122.4(4) . . ?
C73 C74 C75 121.2(4) . . ?
C73 C74 H74A 119.4 . . ?
C75 C74 H74A 119.4 . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 H75A 120.1 . . ?
C76 C75 H75A 120.1 . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 H76A 120.2 . . ?
C75 C76 H76A 120.2 . . ?
C76 C77 C78 120.4(4) . . ?
C76 C77 H77A 119.8 . . ?
C78 C77 H77A 119.8 . . ?
C73 C78 C77 120.8(4) . . ?
C73 C78 H78A 119.6 . . ?
C77 C78 H78A 119.6 . . ?
C2S O1S C1S 112.7(4) . . ?
C3S O2S C4S 111.3(4) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 107.5(4) . . ?
O1S C2S H2SA 110.2 . . ?
C3S C2S H2SA 110.2 . . ?
O1S C2S H2SB 110.2 . . ?
C3S C2S H2SB 110.2 . . ?
H2SA C2S H2SB 108.5 . . ?
O2S C3S C2S 108.3(4) . . ?
O2S C3S H3SA 110.0 . . ?
C2S C3S H3SA 110.0 . . ?
O2S C3S H3SB 110.0 . . ?
C2S C3S H3SB 110.0 . . ?
H3SA C3S H3SB 108.4 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

_refine_diff_density_max         1.818
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.127

