#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:15:50 +0300 (Sun, 05 May 2024) $
#$Revision: 291550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132936.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132936
loop_
_publ_author_name
'Gilbert-Bass, Kito'
'Stennett, Cary R.'
'Grotjahn, Robin'
'Ziller, Joseph W.'
'Furche, Filipp'
'Evans, William J.'
_publ_section_title
;
 Exploring sulfur donor atom coordination chemistry with La(II), Nd(II),
 and Tm(II) using a terphenylthiolate ligand.
;
_journal_issue                   34
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4601
_journal_page_last               4604
_journal_paper_doi               10.1039/d4cc01037j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C72 H98 Nd S2'
_chemical_formula_sum            'C72 H98 Nd S2'
_chemical_formula_weight         1171.86
_chemical_melting_point          ?
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-12-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_audit_update_record
;
2024-01-01 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.9172(10)
_cell_angle_beta                 93.8221(10)
_cell_angle_gamma                97.9184(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2169(7)
_cell_length_b                   14.2162(8)
_cell_length_c                   18.5245(10)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.29
_cell_volume                     3312.3(3)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4 (XT)'
_diffrn_ambient_temperature      93.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20371
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.578
_diffrn_reflns_theta_min         1.624
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0655 before and 0.0561 after correction.
 The Ratio of minimum to maximum transmission is 0.92.

Final HKLF 4 output contains 225868 reflections, Rint = 0.0641
 (72309 with I > 3sig(I), Rint = 0.0487)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.950
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         20371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0543P)²+7.5170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17815
_reflns_number_total             20371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01037j2.cif
_cod_data_source_block           crs285
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132934--7132940.cif.
;
_cod_database_code               7132936
_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.
;
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9089(14)
 0.0508(11) 0.0403(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: Nd1(0.9) Nd1A(0.1) H34(0.6) H34A(0.4) C35(0.6) H35A(0.6) H35B(0.6)
 H35C(0.6) C35A(0.4) H35D(0.4) H35E(0.4) H35F(0.4) C36(0.6) H36A(0.6) H36B(0.6)
 H36C(0.6) C36A(0.4) H36D(0.4) H36E(0.4) H36F(0.4) H49(0.7) H49A(0.3) C50(0.7)
 H50A(0.7) H50B(0.7) H50C(0.7) C50A(0.3) H50D(0.3) H50E(0.3) H50F(0.3) C51(0.7)
 H51A(0.7) H51B(0.7) H51C(0.7) C51A(0.3) H51D(0.3) H51E(0.3) H51F(0.3) H62(0.9)
 H62A(0.1)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34), C34(H34A),
 C49(H49), C49(H49A), C52(H52), C55(H55), C62(H62), C62(H62A), C64(H64),
 C67(H67), C70(H70)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C26(H26), C39(H39),
 C40(H40), C41(H41), C45(H45), C47(H47), C60(H60)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C35A(H35D,H35E,H35F), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F), C50(H50A,H50B,
 H50C), C50A(H50D,H50E,H50F), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Nd1 Nd 0.31316(2) 0.63350(2) 0.29742(2) 0.02176(6) Uani 0.9 1 d . . P A 1
Nd1A Nd 0.2822(2) 0.6522(2) 0.31061(18) 0.0351(7) Uani 0.1 1 d . . P A 2
S1 S 0.44084(6) 0.76500(6) 0.24503(5) 0.02870(16) Uani 1 1 d . . . . .
S2 S 0.18558(6) 0.45280(6) 0.24475(5) 0.03106(18) Uani 1 1 d . . . . .
C1 C 0.3856(2) 0.8468(2) 0.20355(17) 0.0229(5) Uani 1 1 d . . . . .
C2 C 0.4493(2) 0.9157(2) 0.17715(17) 0.0247(6) Uani 1 1 d . . . . .
C3 C 0.4055(3) 0.9797(3) 0.1432(2) 0.0299(6) Uani 1 1 d . . . . .
H3 H 0.448703 1.025586 0.124977 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3003(3) 0.9773(3) 0.1357(2) 0.0327(7) Uani 1 1 d . . . . .
H4 H 0.271311 1.020745 0.112016 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2376(3) 0.9110(3) 0.1630(2) 0.0305(7) Uani 1 1 d . . . . .
H5 H 0.165293 0.909375 0.158188 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2792(2) 0.8463(2) 0.19770(18) 0.0252(6) Uani 1 1 d . . . . .
C7 C 0.5637(2) 0.9216(2) 0.18739(17) 0.0251(6) Uani 1 1 d . . . . .
C8 C 0.6129(3) 0.8584(3) 0.13547(19) 0.0297(6) Uani 1 1 d . . . . .
C9 C 0.7189(3) 0.8611(3) 0.1498(2) 0.0309(7) Uani 1 1 d . . . . .
H9 H 0.752891 0.818897 0.114422 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7757(2) 0.9236(3) 0.2143(2) 0.0291(6) Uani 1 1 d . . . . .
C11 C 0.7255(2) 0.9881(3) 0.26373(19) 0.0285(6) Uani 1 1 d . . . . .
H11 H 0.763883 1.033113 0.307049 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6206(2) 0.9886(2) 0.25142(18) 0.0266(6) Uani 1 1 d . . . . .
C13 C 0.5537(3) 0.7874(3) 0.0650(2) 0.0369(8) Uani 1 1 d . . . . .
H13 H 0.478812 0.787260 0.069825 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5782(3) 0.8223(4) -0.0051(2) 0.0430(9) Uani 1 1 d . . . . .
H14A H 0.558087 0.887284 -0.000219 0.064 Uiso 1 1 calc R U . . .
H14B H 0.539914 0.775059 -0.050013 0.064 Uiso 1 1 calc R U . . .
H14C H 0.651996 0.826622 -0.009694 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5744(4) 0.6823(3) 0.0561(2) 0.0547(12) Uani 1 1 d . . . . .
H15A H 0.645880 0.678911 0.046166 0.082 Uiso 1 1 calc R U . . .
H15B H 0.528296 0.637268 0.014087 0.082 Uiso 1 1 calc R U . . .
H15C H 0.562286 0.663311 0.102427 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8901(3) 0.9246(3) 0.2307(2) 0.0325(7) Uani 1 1 d . . . . .
H16 H 0.910326 0.964168 0.283970 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9511(3) 0.9766(3) 0.1822(2) 0.0397(8) Uani 1 1 d . . . . .
H17A H 1.024421 0.986121 0.199503 0.060 Uiso 1 1 calc R U . . .
H17B H 0.929766 1.040834 0.185866 0.060 Uiso 1 1 calc R U . . .
H17C H 0.938687 0.936520 0.129889 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9154(4) 0.8228(3) 0.2249(4) 0.0576(13) Uani 1 1 d . . . . .
H18A H 0.896267 0.781410 0.173364 0.086 Uiso 1 1 calc R U . . .
H18B H 0.877153 0.793502 0.259451 0.086 Uiso 1 1 calc R U . . .
H18C H 0.989284 0.827416 0.238262 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5687(3) 1.0587(3) 0.30874(19) 0.0309(7) Uani 1 1 d . . . . .
H19 H 0.498733 1.058896 0.284694 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6243(4) 1.1639(3) 0.3300(3) 0.0608(14) Uani 1 1 d . . . . .
H20A H 0.586311 1.205919 0.365200 0.091 Uiso 1 1 calc R U . . .
H20B H 0.629143 1.187194 0.284769 0.091 Uiso 1 1 calc R U . . .
H20C H 0.693531 1.166674 0.353823 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5541(4) 1.0226(3) 0.3781(2) 0.0512(11) Uani 1 1 d . . . . .
H21A H 0.621323 1.022628 0.403810 0.077 Uiso 1 1 calc R U . . .
H21B H 0.515227 0.955543 0.363348 0.077 Uiso 1 1 calc R U . . .
H21C H 0.516162 1.066442 0.412080 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2116(2) 0.7780(2) 0.22974(17) 0.0241(6) Uani 1 1 d . . . . .
C23 C 0.1975(2) 0.8057(2) 0.30652(18) 0.0267(6) Uani 1 1 d . . . . .
C24 C 0.1296(3) 0.7424(3) 0.33526(19) 0.0289(6) Uani 1 1 d . . . . .
H24 H 0.121991 0.759962 0.387448 0.035 Uiso 1 1 calc R U . A 1
C25 C 0.0729(2) 0.6545(2) 0.2891(2) 0.0279(6) Uani 1 1 d . . . . .
C26 C 0.0925(2) 0.6278(2) 0.21406(18) 0.0263(6) Uani 1 1 d . . . . .
H26 H 0.057744 0.566645 0.182451 0.032 Uiso 1 1 calc R U . A 2
C27 C 0.1606(2) 0.6866(2) 0.18328(17) 0.0251(6) Uani 1 1 d . . . . .
C28 C 0.2467(3) 0.9051(3) 0.3576(2) 0.0309(7) Uani 1 1 d . . . . .
H28 H 0.303804 0.932275 0.332297 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1664(3) 0.9748(3) 0.3656(3) 0.0442(9) Uani 1 1 d . . . . .
H29A H 0.137333 0.975031 0.315574 0.066 Uiso 1 1 calc R U . . .
H29B H 0.199326 1.041718 0.393109 0.066 Uiso 1 1 calc R U . . .
H29C H 0.111533 0.952142 0.393120 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2920(3) 0.9015(3) 0.4345(2) 0.0400(8) Uani 1 1 d . . . . .
H30A H 0.236480 0.883221 0.463250 0.060 Uiso 1 1 calc R U . . .
H30B H 0.330427 0.966423 0.461584 0.060 Uiso 1 1 calc R U . . .
H30C H 0.338385 0.852395 0.428171 0.060 Uiso 1 1 calc R U . . .
C31 C -0.0079(3) 0.5907(3) 0.3186(2) 0.0357(8) Uani 1 1 d . . . . .
H31 H 0.026962 0.540646 0.335309 0.043 Uiso 1 1 calc R U . . .
C32 C -0.0529(5) 0.6469(5) 0.3844(4) 0.084(2) Uani 1 1 d . . . . .
H32A H 0.002091 0.680344 0.424687 0.126 Uiso 1 1 calc R U . . .
H32B H -0.101307 0.601414 0.402255 0.126 Uiso 1 1 calc R U . . .
H32C H -0.089081 0.695894 0.369784 0.126 Uiso 1 1 calc R U . . .
C33 C -0.0941(5) 0.5347(6) 0.2581(4) 0.090(2) Uani 1 1 d . . . . .
H33A H -0.130130 0.581632 0.240317 0.134 Uiso 1 1 calc R U . . .
H33B H -0.142452 0.492598 0.278827 0.134 Uiso 1 1 calc R U . . .
H33C H -0.065216 0.493641 0.215975 0.134 Uiso 1 1 calc R U . . .
C34 C 0.1738(3) 0.6552(3) 0.09985(18) 0.0323(7) Uani 1 1 d . . . . .
H34 H 0.188482 0.715715 0.081861 0.039 Uiso 0.6 1 calc R U P B 1
H34A H 0.234443 0.699997 0.091385 0.039 Uiso 0.4 1 calc R U P C 2
C35 C 0.0760(6) 0.5878(6) 0.0513(4) 0.0479(17) Uani 0.6 1 d . . P D 1
H35A H 0.072572 0.520838 0.057105 0.072 Uiso 0.6 1 calc R U P D 1
H35B H 0.079949 0.586053 -0.001623 0.072 Uiso 0.6 1 calc R U P D 1
H35C H 0.014467 0.614353 0.068199 0.072 Uiso 0.6 1 calc R U P D 1
C35A C 0.0790(7) 0.6753(8) 0.0579(5) 0.0365(19) Uani 0.4 1 d . . P D 2
H35D H 0.018059 0.631854 0.064383 0.055 Uiso 0.4 1 calc R U P D 2
H35E H 0.087880 0.662836 0.004313 0.055 Uiso 0.4 1 calc R U P D 2
H35F H 0.070475 0.744269 0.078076 0.055 Uiso 0.4 1 calc R U P D 2
C36 C 0.2629(6) 0.5970(6) 0.0845(4) 0.0431(15) Uani 0.6 1 d . . P D 1
H36A H 0.327146 0.638489 0.110446 0.065 Uiso 0.6 1 calc R U P D 1
H36B H 0.268224 0.577160 0.030348 0.065 Uiso 0.6 1 calc R U P D 1
H36C H 0.250520 0.538144 0.102943 0.065 Uiso 0.6 1 calc R U P D 1
C36A C 0.1940(9) 0.5535(8) 0.0722(5) 0.040(2) Uani 0.4 1 d . . P D 2
H36D H 0.258733 0.546792 0.097884 0.060 Uiso 0.4 1 calc R U P D 2
H36E H 0.198836 0.538434 0.017942 0.060 Uiso 0.4 1 calc R U P D 2
H36F H 0.137751 0.507581 0.082211 0.060 Uiso 0.4 1 calc R U P D 2
C37 C 0.2360(2) 0.3581(2) 0.27274(18) 0.0237(5) Uani 1 1 d . . . . .
C38 C 0.1780(2) 0.2627(2) 0.25405(18) 0.0252(6) Uani 1 1 d . . . . .
C39 C 0.2222(3) 0.1867(2) 0.2708(2) 0.0303(7) Uani 1 1 d . . . . .
H39 H 0.184819 0.121558 0.255939 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3202(3) 0.2039(2) 0.3089(2) 0.0327(7) Uani 1 1 d . . . . .
H40 H 0.349701 0.150877 0.319212 0.039 Uiso 1 1 calc R U . . .
C41 C 0.3743(2) 0.2990(2) 0.3318(2) 0.0290(6) Uani 1 1 d . . . . .
H41 H 0.440001 0.311497 0.359675 0.035 Uiso 1 1 calc R U . . .
C42 C 0.3331(2) 0.3767(2) 0.31404(17) 0.0232(5) Uani 1 1 d . . . . .
C43 C 0.0692(2) 0.2453(2) 0.22005(19) 0.0259(6) Uani 1 1 d . . . . .
C44 C -0.0093(2) 0.2562(2) 0.2679(2) 0.0295(6) Uani 1 1 d . . . . .
C45 C -0.1111(2) 0.2430(3) 0.2365(2) 0.0302(6) Uani 1 1 d . . . . .
H45 H -0.163880 0.250328 0.268897 0.036 Uiso 1 1 calc R U . . .
C46 C -0.1373(2) 0.2196(2) 0.15981(19) 0.0275(6) Uani 1 1 d . . . . .
C47 C -0.0584(2) 0.2078(3) 0.11318(19) 0.0279(6) Uani 1 1 d . . . . .
H47 H -0.074967 0.190700 0.060247 0.034 Uiso 1 1 calc R U . . .
C48 C 0.0441(2) 0.2205(2) 0.14244(19) 0.0258(6) Uani 1 1 d . . . . .
C49 C 0.0154(3) 0.2811(3) 0.3528(2) 0.0386(8) Uani 1 1 d . . . . .
H49 H 0.089105 0.312694 0.364554 0.046 Uiso 0.7 1 calc R U P E 1
H49A H 0.087246 0.268536 0.361146 0.046 Uiso 0.3 1 calc R U P F 2
C50 C -0.0482(5) 0.3572(4) 0.3929(3) 0.0340(10) Uani 0.7 1 d . . P G 1
H50A H -0.042507 0.412743 0.370365 0.051 Uiso 0.7 1 calc R U P G 1
H50B H -0.022281 0.381013 0.446258 0.051 Uiso 0.7 1 calc R U P G 1
H50C H -0.120306 0.326502 0.387629 0.051 Uiso 0.7 1 calc R U P G 1
C50A C 0.0130(12) 0.3771(10) 0.4012(7) 0.038(3) Uani 0.3 1 d . . P G 2
H50D H 0.063299 0.425733 0.388090 0.058 Uiso 0.3 1 calc R U P G 2
H50E H 0.029963 0.377068 0.453526 0.058 Uiso 0.3 1 calc R U P G 2
H50F H -0.055833 0.394150 0.395169 0.058 Uiso 0.3 1 calc R U P G 2
C51 C 0.0059(6) 0.1925(5) 0.3780(3) 0.0442(14) Uani 0.7 1 d . . P G 1
H51A H -0.065129 0.158029 0.365840 0.066 Uiso 0.7 1 calc R U P G 1
H51B H 0.024296 0.210025 0.432448 0.066 Uiso 0.7 1 calc R U P G 1
H51C H 0.052092 0.149407 0.352765 0.066 Uiso 0.7 1 calc R U P G 1
C51A C -0.0612(17) 0.2017(12) 0.3949(8) 0.055(5) Uani 0.3 1 d . . P G 2
H51D H -0.133830 0.206188 0.384572 0.083 Uiso 0.3 1 calc R U P G 2
H51E H -0.041825 0.221488 0.449271 0.083 Uiso 0.3 1 calc R U P G 2
H51F H -0.050240 0.133652 0.373985 0.083 Uiso 0.3 1 calc R U P G 2
C52 C -0.2491(2) 0.2058(3) 0.1278(2) 0.0295(6) Uani 1 1 d . . . . .
H52 H -0.290474 0.223887 0.171042 0.035 Uiso 1 1 calc R U . . .
C53 C -0.2649(3) 0.2740(3) 0.0778(3) 0.0432(9) Uani 1 1 d . . . . .
H53A H -0.239013 0.342471 0.106086 0.065 Uiso 1 1 calc R U . . .
H53B H -0.338299 0.267153 0.061655 0.065 Uiso 1 1 calc R U . . .
H53C H -0.227518 0.256226 0.033580 0.065 Uiso 1 1 calc R U . . .
C54 C -0.2891(3) 0.0989(3) 0.0858(2) 0.0383(8) Uani 1 1 d . . . . .
H54A H -0.252553 0.079968 0.041283 0.058 Uiso 1 1 calc R U . . .
H54B H -0.362763 0.091367 0.070277 0.058 Uiso 1 1 calc R U . . .
H54C H -0.277768 0.056560 0.118765 0.058 Uiso 1 1 calc R U . . .
C55 C 0.1271(2) 0.2067(3) 0.0892(2) 0.0307(7) Uani 1 1 d . . . . .
H55 H 0.194903 0.219264 0.120178 0.037 Uiso 1 1 calc R U . . .
C56 C 0.1307(4) 0.2794(4) 0.0418(3) 0.0606(14) Uani 1 1 d . . . . .
H56A H 0.066273 0.266242 0.008894 0.091 Uiso 1 1 calc R U . . .
H56B H 0.188296 0.272257 0.011207 0.091 Uiso 1 1 calc R U . . .
H56C H 0.139905 0.346736 0.074752 0.091 Uiso 1 1 calc R U . . .
C57 C 0.1111(3) 0.1012(3) 0.0392(2) 0.0357(7) Uani 1 1 d . . . . .
H57A H 0.112974 0.055445 0.070663 0.054 Uiso 1 1 calc R U . . .
H57B H 0.165805 0.093625 0.005957 0.054 Uiso 1 1 calc R U . . .
H57C H 0.044344 0.086698 0.008958 0.054 Uiso 1 1 calc R U . . .
C58 C 0.3904(2) 0.4796(2) 0.33863(17) 0.0221(5) Uani 1 1 d . . . . .
C59 C 0.4597(2) 0.5125(2) 0.29089(18) 0.0246(6) Uani 1 1 d . . . . .
C60 C 0.5201(2) 0.6071(2) 0.32014(18) 0.0262(6) Uani 1 1 d . . . . .
H60 H 0.572407 0.627222 0.291937 0.031 Uiso 1 1 calc R U . A 2
C61 C 0.5071(2) 0.6714(2) 0.38732(18) 0.0248(6) Uani 1 1 d . . . . .
C62 C 0.4247(2) 0.6431(2) 0.42731(18) 0.0266(6) Uani 1 1 d . . . . .
H62 H 0.411662 0.689516 0.475110 0.032 Uiso 0.9 1 calc R U P A 1
H62A H 0.420643 0.684840 0.479171 0.032 Uiso 0.1 1 calc R U P A 2
C63 C 0.3739(2) 0.5436(2) 0.40678(17) 0.0237(5) Uani 1 1 d . . . . .
C64 C 0.4847(3) 0.4421(3) 0.22047(19) 0.0328(7) Uani 1 1 d . . . . .
H64 H 0.423886 0.388784 0.201804 0.039 Uiso 1 1 calc R U . . .
C65 C 0.5067(4) 0.4901(3) 0.1575(2) 0.0459(9) Uani 1 1 d . . . . .
H65A H 0.448174 0.521231 0.145937 0.069 Uiso 1 1 calc R U . . .
H65B H 0.517599 0.439843 0.112683 0.069 Uiso 1 1 calc R U . . .
H65C H 0.568442 0.540243 0.173354 0.069 Uiso 1 1 calc R U . . .
C66 C 0.5764(4) 0.3938(4) 0.2388(3) 0.0531(11) Uani 1 1 d . . . . .
H66A H 0.636794 0.444825 0.258331 0.080 Uiso 1 1 calc R U . . .
H66B H 0.590848 0.347161 0.193156 0.080 Uiso 1 1 calc R U . . .
H66C H 0.560152 0.358703 0.276755 0.080 Uiso 1 1 calc R U . . .
C67 C 0.5771(3) 0.7700(2) 0.41978(19) 0.0293(6) Uani 1 1 d . . . . .
H67 H 0.533820 0.822965 0.422808 0.035 Uiso 1 1 calc R U . . .
C68 C 0.6643(3) 0.7906(3) 0.3734(2) 0.0399(8) Uani 1 1 d . . . . .
H68A H 0.710176 0.741692 0.371412 0.060 Uiso 1 1 calc R U . . .
H68B H 0.702900 0.856803 0.396555 0.060 Uiso 1 1 calc R U . . .
H68C H 0.635726 0.786747 0.322285 0.060 Uiso 1 1 calc R U . . .
C69 C 0.6209(4) 0.7771(3) 0.4997(2) 0.0483(10) Uani 1 1 d . . . . .
H69A H 0.564600 0.764532 0.529531 0.073 Uiso 1 1 calc R U . . .
H69B H 0.659706 0.843352 0.522523 0.073 Uiso 1 1 calc R U . . .
H69C H 0.666667 0.728136 0.498473 0.073 Uiso 1 1 calc R U . . .
C70 C 0.2987(3) 0.5114(3) 0.45749(19) 0.0301(6) Uani 1 1 d . . . . .
H70 H 0.267401 0.441237 0.433140 0.036 Uiso 1 1 calc R U . . .
C71 C 0.2122(4) 0.5724(5) 0.4676(4) 0.0677(17) Uani 1 1 d . . . . .
H71A H 0.240648 0.641363 0.492831 0.102 Uiso 1 1 calc R U . . .
H71B H 0.163203 0.546999 0.498195 0.102 Uiso 1 1 calc R U . . .
H71C H 0.176995 0.568088 0.418332 0.102 Uiso 1 1 calc R U . . .
C72 C 0.3541(3) 0.5160(3) 0.5339(2) 0.0426(9) Uani 1 1 d . . . . .
H72A H 0.408137 0.474665 0.526479 0.064 Uiso 1 1 calc R U . . .
H72B H 0.304822 0.491897 0.564824 0.064 Uiso 1 1 calc R U . . .
H72C H 0.384958 0.584320 0.559183 0.064 Uiso 1 1 calc R U . . .
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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0800
-2.00 0.00 1.00 0.1480
2.00 -2.00 -1.00 0.1150
0.00 -2.00 -1.00 0.0860
1.00 -1.00 -1.00 0.1080
-1.00 -2.00 -1.00 0.1050
-1.00 0.00 -1.00 0.1540
0.00 0.00 -1.00 0.1360
1.00 0.00 -2.00 0.1270
-1.00 0.00 2.00 0.0950
2.00 -1.00 2.00 0.1220
-2.00 1.00 -2.00 0.1610
-1.00 1.00 -2.00 0.1610
1.00 1.00 -2.00 0.1290
-1.00 -1.00 2.00 0.0930
-1.00 1.00 -1.00 0.1540
-1.00 2.00 -1.00 0.1200
1.00 2.00 -2.00 0.1130
0.00 1.00 0.00 0.0750
-2.00 2.00 1.00 0.1130
1.00 1.00 1.00 0.1300
-1.00 1.00 2.00 0.0900
0.00 -1.00 2.00 0.0910
1.00 -1.00 1.00 0.0960
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
S1 Nd1 S2 139.96(3) . . ?
S1 Nd1 C22 63.07(6) . . ?
S1 Nd1 C23 75.64(6) . . ?
S1 Nd1 C24 102.27(6) . . ?
S1 Nd1 C58 119.66(6) . . ?
S1 Nd1 C59 91.23(7) . . ?
S1 Nd1 C60 69.54(7) . . ?
S1 Nd1 C61 73.48(6) . . ?
S1 Nd1 C63 124.82(6) . . ?
S2 Nd1 C22 105.86(6) . . ?
S2 Nd1 C23 112.36(6) . . ?
S2 Nd1 C24 91.99(7) . . ?
S2 Nd1 C58 66.25(6) . . ?
S2 Nd1 C60 110.66(7) . . ?
S2 Nd1 C61 126.31(6) . . ?
S2 Nd1 C63 80.78(6) . . ?
C22 Nd1 C24 46.46(8) . . ?
C23 Nd1 C22 26.62(8) . . ?
C23 Nd1 C24 26.64(8) . . ?
C58 Nd1 C22 170.95(8) . . ?
C58 Nd1 C23 159.14(9) . . ?
C58 Nd1 C24 135.36(9) . . ?
C58 Nd1 C60 51.14(9) . . ?
C58 Nd1 C61 60.05(8) . . ?
C58 Nd1 C63 29.13(9) . . ?
C59 Nd1 S2 81.28(7) . . ?
C59 Nd1 C22 148.19(9) . . ?
C59 Nd1 C23 165.73(9) . . ?
C59 Nd1 C24 165.18(9) . . ?
C59 Nd1 C58 29.89(9) . . ?
C59 Nd1 C60 29.40(9) . . ?
C59 Nd1 C61 51.97(9) . . ?
C59 Nd1 C63 52.77(9) . . ?
C60 Nd1 C22 132.60(8) . . ?
C60 Nd1 C23 136.86(9) . . ?
C60 Nd1 C24 153.40(9) . . ?
C60 Nd1 C61 28.00(9) . . ?
C61 Nd1 C22 127.69(8) . . ?
C61 Nd1 C23 117.37(9) . . ?
C61 Nd1 C24 126.05(9) . . ?
C62 Nd1 S1 100.10(7) . . ?
C62 Nd1 S2 110.65(7) . . ?
C62 Nd1 C22 136.27(9) . . ?
C62 Nd1 C23 113.57(9) . . ?
C62 Nd1 C24 108.32(9) . . ?
C62 Nd1 C58 52.75(9) . . ?
C62 Nd1 C59 62.63(10) . . ?
C62 Nd1 C60 51.49(10) . . ?
C62 Nd1 C61 29.51(9) . . ?
C62 Nd1 C63 30.00(9) . . ?
C63 Nd1 C22 157.81(9) . . ?
C63 Nd1 C23 131.22(9) . . ?
C63 Nd1 C24 113.27(9) . . ?
C63 Nd1 C60 59.62(9) . . ?
C63 Nd1 C61 51.62(9) . . ?
S2 Nd1A S1 125.64(11) . . ?
S2 Nd1A C26 64.66(9) . . ?
S2 Nd1A C27 82.49(10) . . ?
S2 Nd1A C63 76.80(9) . . ?
C22 Nd1A S1 63.61(8) . . ?
C22 Nd1A S2 110.58(12) . . ?
C22 Nd1A C26 49.75(10) . . ?
C22 Nd1A C27 28.18(9) . . ?
C22 Nd1A C63 172.60(14) . . ?
C23 Nd1A S1 78.86(10) . . ?
C23 Nd1A S2 124.24(12) . . ?
C23 Nd1A C22 29.71(10) . . ?
C23 Nd1A C25 54.24(11) . . ?
C23 Nd1A C26 60.36(11) . . ?
C23 Nd1A C27 51.68(11) . . ?
C23 Nd1A C62 124.91(15) . . ?
C23 Nd1A C63 146.06(16) . . ?
C24 Nd1A S1 110.62(12) . . ?
C24 Nd1A S2 102.48(11) . . ?
C24 Nd1A C22 53.50(11) . . ?
C24 Nd1A C23 31.77(11) . . ?
C24 Nd1A C25 30.14(11) . . ?
C24 Nd1A C26 51.38(12) . . ?
C24 Nd1A C27 60.70(12) . . ?
C24 Nd1A C62 122.24(15) . . ?
C24 Nd1A C63 126.59(15) . . ?
C25 Nd1A S1 124.29(13) . . ?
C25 Nd1A S2 73.06(9) . . ?
C25 Nd1A C22 60.80(11) . . ?
C25 Nd1A C26 28.30(10) . . ?
C25 Nd1A C27 50.62(11) . . ?
C25 Nd1A C62 137.14(15) . . ?
C25 Nd1A C63 123.61(13) . . ?
C26 Nd1A S1 105.47(12) . . ?
C26 Nd1A C27 27.52(9) . . ?
C26 Nd1A C63 137.17(12) . . ?
C27 Nd1A S1 78.01(10) . . ?
C62 Nd1A S1 92.36(10) . . ?
C62 Nd1A S2 105.08(11) . . ?
C62 Nd1A C22 144.11(13) . . ?
C62 Nd1A C26 162.17(14) . . ?
C62 Nd1A C27 170.17(13) . . ?
C62 Nd1A C63 28.51(9) . . ?
C63 Nd1A S1 112.05(10) . . ?
C63 Nd1A C27 159.11(13) . . ?
C1 S1 Nd1 118.43(11) . . ?
C1 S1 Nd1A 110.36(12) . . ?
C37 S2 Nd1 112.42(10) . . ?
C37 S2 Nd1A 118.68(12) . . ?
C2 C1 S1 119.6(2) . . ?
C6 C1 S1 121.2(2) . . ?
C6 C1 C2 119.2(3) . . ?
C1 C2 C7 119.8(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C7 120.5(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C22 119.6(3) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C22 120.6(3) . . ?
C8 C7 C2 120.3(3) . . ?
C8 C7 C12 120.3(3) . . ?
C12 C7 C2 119.3(3) . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 C13 121.3(3) . . ?
C9 C8 C13 120.0(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 C16 121.9(3) . . ?
C11 C10 C16 120.0(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C19 121.3(3) . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 C19 119.6(3) . . ?
C8 C13 H13 107.7 . . ?
C8 C13 C14 110.8(3) . . ?
C8 C13 C15 111.7(3) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 111.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 106.9 . . ?
C17 C16 C10 111.0(3) . . ?
C17 C16 H16 106.9 . . ?
C17 C16 C18 112.3(4) . . ?
C18 C16 C10 112.4(3) . . ?
C18 C16 H16 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19 107.1 . . ?
C20 C19 C12 113.0(3) . . ?
C20 C19 H19 107.1 . . ?
C20 C19 C21 110.7(4) . . ?
C21 C19 C12 111.4(3) . . ?
C21 C19 H19 107.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C22 Nd1 117.50(19) . . ?
C6 C22 Nd1A 124.7(2) . . ?
C23 C22 Nd1 75.08(18) . . ?
C23 C22 Nd1A 66.39(18) . . ?
C23 C22 C6 119.7(3) . . ?
C23 C22 C27 119.9(3) . . ?
C27 C22 Nd1 78.94(17) . . ?
C27 C22 Nd1A 80.86(18) . . ?
C27 C22 C6 120.3(3) . . ?
C22 C23 Nd1 78.30(18) . . ?
C22 C23 Nd1A 83.9(2) . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 C28 121.7(3) . . ?
C24 C23 Nd1 78.45(19) . . ?
C24 C23 Nd1A 71.8(2) . . ?
C24 C23 C28 119.0(3) . . ?
C28 C23 Nd1 117.7(2) . . ?
C28 C23 Nd1A 118.4(2) . . ?
Nd1 C24 H24 113.0 . . ?
C23 C24 Nd1 74.91(19) . . ?
C23 C24 Nd1A 76.5(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 Nd1 83.2(2) . . ?
C25 C24 Nd1A 84.2(2) . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 Nd1A 65.70(19) . . ?
C24 C25 C31 121.9(3) . . ?
C26 C25 Nd1A 81.1(2) . . ?
C26 C25 C24 117.1(3) . . ?
C26 C25 C31 121.0(3) . . ?
C31 C25 Nd1A 123.6(2) . . ?
Nd1A C26 H26 124.7 . . ?
C25 C26 Nd1A 70.56(19) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 Nd1A 77.91(18) . . ?
C27 C26 C25 123.1(3) . . ?
C27 C26 H26 118.4 . . ?
C22 C27 Nd1A 70.96(17) . . ?
C22 C27 C34 121.1(3) . . ?
C26 C27 Nd1A 74.58(18) . . ?
C26 C27 C22 118.7(3) . . ?
C26 C27 C34 120.2(3) . . ?
C34 C27 Nd1A 128.9(2) . . ?
C23 C28 H28 107.7 . . ?
C23 C28 C29 108.4(3) . . ?
C23 C28 C30 114.3(3) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 110.8(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31 107.2 . . ?
C32 C31 C25 113.5(3) . . ?
C32 C31 H31 107.2 . . ?
C32 C31 C33 109.1(5) . . ?
C33 C31 C25 112.2(4) . . ?
C33 C31 H31 107.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34 108.5 . . ?
C27 C34 H34A 107.2 . . ?
C27 C34 C35 112.9(4) . . ?
C27 C34 C35A 106.8(5) . . ?
C27 C34 C36 111.9(3) . . ?
C35 C34 H34 108.5 . . ?
C35A C34 H34A 107.2 . . ?
C36 C34 H34 108.5 . . ?
C36 C34 C35 106.5(5) . . ?
C36A C34 C27 114.7(5) . . ?
C36A C34 H34A 107.2 . . ?
C36A C34 C35A 113.3(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36A H36D 109.5 . . ?
C34 C36A H36E 109.5 . . ?
C34 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C38 C37 S2 119.6(2) . . ?
C42 C37 S2 120.8(2) . . ?
C42 C37 C38 119.6(3) . . ?
C37 C38 C43 120.1(3) . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 C43 120.9(3) . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C58 119.2(3) . . ?
C41 C42 C37 119.8(3) . . ?
C41 C42 C58 121.1(3) . . ?
C44 C43 C38 118.9(3) . . ?
C48 C43 C38 121.5(3) . . ?
C48 C43 C44 119.6(3) . . ?
C43 C44 C49 120.9(3) . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 C49 119.9(3) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.1(3) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C47 117.9(3) . . ?
C45 C46 C52 120.5(3) . . ?
C47 C46 C52 121.6(3) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(3) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C47 119.6(3) . . ?
C43 C48 C55 120.9(3) . . ?
C47 C48 C55 119.5(3) . . ?
C44 C49 H49 106.9 . . ?
C44 C49 H49A 105.5 . . ?
C44 C49 C50 111.0(4) . . ?
C44 C49 C51A 113.4(6) . . ?
C50 C49 H49 106.9 . . ?
C50A C49 C44 122.6(7) . . ?
C50A C49 H49A 105.5 . . ?
C50A C49 C51A 103.1(9) . . ?
C51 C49 C44 110.8(4) . . ?
C51 C49 H49 106.9 . . ?
C51 C49 C50 113.8(4) . . ?
C51A C49 H49A 105.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50A H50D 109.5 . . ?
C49 C50A H50E 109.5 . . ?
C49 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C51A H51D 109.5 . . ?
C49 C51A H51E 109.5 . . ?
C49 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C46 C52 H52 107.5 . . ?
C46 C52 C53 111.8(3) . . ?
C53 C52 H52 107.5 . . ?
C54 C52 C46 111.5(3) . . ?
C54 C52 H52 107.5 . . ?
C54 C52 C53 110.9(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55 108.0 . . ?
C48 C55 C57 110.8(3) . . ?
C56 C55 C48 111.5(3) . . ?
C56 C55 H55 108.0 . . ?
C56 C55 C57 110.6(3) . . ?
C57 C55 H55 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C42 C58 Nd1 121.26(18) . . ?
C59 C58 Nd1 73.56(16) . . ?
C59 C58 C42 119.1(3) . . ?
C63 C58 Nd1 75.44(17) . . ?
C63 C58 C42 120.1(3) . . ?
C63 C58 C59 120.8(3) . . ?
C58 C59 Nd1 76.54(16) . . ?
C58 C59 C64 121.3(3) . . ?
C60 C59 Nd1 78.42(17) . . ?
C60 C59 C58 116.8(3) . . ?
C60 C59 C64 120.6(3) . . ?
C64 C59 Nd1 125.6(2) . . ?
C59 C60 Nd1 72.19(17) . . ?
C59 C60 H60 118.3 . . ?
C61 C60 Nd1 77.48(18) . . ?
C61 C60 C59 123.5(3) . . ?
C61 C60 H60 118.3 . . ?
C60 C61 Nd1 74.53(17) . . ?
C60 C61 C62 118.0(3) . . ?
C60 C61 C67 122.4(3) . . ?
C62 C61 Nd1 68.70(17) . . ?
C62 C61 C67 119.6(3) . . ?
C67 C61 Nd1 127.8(2) . . ?
Nd1 C62 H62 119.7 . . ?
Nd1A C62 H62A 118.3 . . ?
C61 C62 Nd1 81.79(18) . . ?
C61 C62 Nd1A 89.99(19) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 H62A 118.3 . . ?
C63 C62 Nd1 78.53(18) . . ?
C63 C62 Nd1A 80.93(19) . . ?
C63 C62 C61 119.7(3) . . ?
C63 C62 H62 119.7 . . ?
C63 C62 H62A 118.3 . . ?
C58 C63 Nd1 75.43(17) . . ?
C58 C63 Nd1A 84.56(18) . . ?
C58 C63 C62 119.4(3) . . ?
C58 C63 C70 121.9(3) . . ?
C62 C63 Nd1 71.47(17) . . ?
C62 C63 Nd1A 70.56(18) . . ?
C62 C63 C70 118.7(3) . . ?
C70 C63 Nd1 121.3(2) . . ?
C70 C63 Nd1A 111.9(2) . . ?
C59 C64 H64 107.8 . . ?
C59 C64 C65 113.7(3) . . ?
C59 C64 C66 110.1(3) . . ?
C65 C64 H64 107.8 . . ?
C65 C64 C66 109.5(3) . . ?
C66 C64 H64 107.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C67 H67 107.5 . . ?
C61 C67 C68 114.8(3) . . ?
C61 C67 C69 109.6(3) . . ?
C68 C67 H67 107.5 . . ?
C68 C67 C69 109.8(3) . . ?
C69 C67 H67 107.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C70 H70 107.8 . . ?
C63 C70 C71 111.9(3) . . ?
C63 C70 C72 110.8(3) . . ?
C71 C70 H70 107.8 . . ?
C71 C70 C72 110.5(4) . . ?
C72 C70 H70 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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
Nd1 S1 2.7509(8) . ?
Nd1 S2 2.7733(8) . ?
Nd1 C22 3.075(3) . ?
Nd1 C23 3.034(3) . ?
Nd1 C24 3.079(3) . ?
Nd1 C58 2.790(3) . ?
Nd1 C59 2.751(3) . ?
Nd1 C60 2.831(3) . ?
Nd1 C61 2.867(3) . ?
Nd1 C62 2.699(3) . ?
Nd1 C63 2.790(3) . ?
Nd1A S1 2.977(3) . ?
Nd1A S2 2.858(3) . ?
Nd1A C22 2.823(4) . ?
Nd1A C23 2.601(4) . ?
Nd1A C24 2.541(4) . ?
Nd1A C25 2.774(4) . ?
Nd1A C26 2.907(4) . ?
Nd1A C27 2.948(4) . ?
Nd1A C62 2.812(4) . ?
Nd1A C63 2.944(4) . ?
S1 C1 1.760(3) . ?
S2 C37 1.756(3) . ?
C1 C2 1.408(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.499(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(4) . ?
C6 C22 1.490(4) . ?
C7 C8 1.398(5) . ?
C7 C12 1.408(5) . ?
C8 C9 1.402(5) . ?
C8 C13 1.518(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(5) . ?
C10 C11 1.392(5) . ?
C10 C16 1.519(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C12 C19 1.527(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.543(6) . ?
C13 C15 1.524(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.508(5) . ?
C16 C18 1.509(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.511(6) . ?
C19 C21 1.516(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.407(4) . ?
C22 C27 1.410(4) . ?
C23 C24 1.409(4) . ?
C23 C28 1.514(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(5) . ?
C25 C26 1.395(5) . ?
C25 C31 1.527(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 C34 1.523(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.538(5) . ?
C28 C30 1.524(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.484(7) . ?
C31 C33 1.520(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 H34A 1.0000 . ?
C34 C35 1.567(8) . ?
C34 C35A 1.530(9) . ?
C34 C36 1.531(8) . ?
C34 C36A 1.471(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C38 1.408(4) . ?
C37 C42 1.406(4) . ?
C38 C39 1.389(4) . ?
C38 C43 1.492(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(4) . ?
C42 C58 1.492(4) . ?
C43 C44 1.407(5) . ?
C43 C48 1.395(5) . ?
C44 C45 1.398(4) . ?
C44 C49 1.523(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(5) . ?
C46 C47 1.399(4) . ?
C46 C52 1.522(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(4) . ?
C48 C55 1.523(4) . ?
C49 H49 1.0000 . ?
C49 H49A 1.0000 . ?
C49 C50 1.532(6) . ?
C49 C50A 1.433(14) . ?
C49 C51 1.444(7) . ?
C49 C51A 1.774(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.528(5) . ?
C52 C54 1.519(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.516(6) . ?
C55 C57 1.524(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.430(4) . ?
C58 C63 1.403(4) . ?
C59 C60 1.418(4) . ?
C59 C64 1.513(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(5) . ?
C61 C62 1.427(4) . ?
C61 C67 1.522(4) . ?
C62 H62 1.0000 . ?
C62 H62A 1.0000 . ?
C62 C63 1.423(4) . ?
C63 C70 1.517(4) . ?
C64 H64 1.0000 . ?
C64 C65 1.520(5) . ?
C64 C66 1.533(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.523(5) . ?
C67 C69 1.527(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.520(6) . ?
C70 C72 1.531(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
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
Nd1 S1 C1 C2 179.2(2) . . . . ?
Nd1 S1 C1 C6 0.6(3) . . . . ?
Nd1 S2 C37 C38 176.6(2) . . . . ?
Nd1 S2 C37 C42 -2.9(3) . . . . ?
Nd1 C22 C23 C24 -69.6(3) . . . . ?
Nd1 C22 C23 C28 115.4(3) . . . . ?
Nd1 C22 C27 C26 68.9(3) . . . . ?
Nd1 C22 C27 C34 -115.0(3) . . . . ?
Nd1 C23 C24 C25 -71.8(3) . . . . ?
Nd1 C23 C28 C29 -168.8(2) . . . . ?
Nd1 C23 C28 C30 -44.7(4) . . . . ?
Nd1 C24 C25 C26 -62.5(3) . . . . ?
Nd1 C24 C25 C31 118.3(3) . . . . ?
Nd1 C58 C59 C60 69.4(2) . . . . ?
Nd1 C58 C59 C64 -123.8(3) . . . . ?
Nd1 C58 C63 C62 -58.5(3) . . . . ?
Nd1 C58 C63 C70 118.0(3) . . . . ?
Nd1 C59 C60 C61 60.9(3) . . . . ?
Nd1 C59 C64 C65 52.3(4) . . . . ?
Nd1 C59 C64 C66 175.5(3) . . . . ?
Nd1 C60 C61 C62 55.0(3) . . . . ?
Nd1 C60 C61 C67 -125.3(3) . . . . ?
Nd1 C61 C62 C63 71.7(3) . . . . ?
Nd1 C61 C67 C68 -96.9(3) . . . . ?
Nd1 C61 C67 C69 139.0(3) . . . . ?
Nd1 C62 C63 C58 60.5(3) . . . . ?
Nd1 C62 C63 C70 -116.1(3) . . . . ?
Nd1 C63 C70 C71 -26.5(4) . . . . ?
Nd1 C63 C70 C72 -150.3(3) . . . . ?
Nd1A S1 C1 C2 172.4(2) . . . . ?
Nd1A S1 C1 C6 -6.2(3) . . . . ?
Nd1A S2 C37 C38 166.3(2) . . . . ?
Nd1A S2 C37 C42 -13.2(3) . . . . ?
Nd1A C22 C23 C24 -65.2(3) . . . . ?
Nd1A C22 C23 C28 119.8(3) . . . . ?
Nd1A C22 C27 C26 59.4(3) . . . . ?
Nd1A C22 C27 C34 -124.6(3) . . . . ?
Nd1A C23 C24 C25 -74.2(3) . . . . ?
Nd1A C23 C28 C29 -160.8(3) . . . . ?
Nd1A C23 C28 C30 -36.7(4) . . . . ?
Nd1A C24 C25 C26 -65.1(3) . . . . ?
Nd1A C24 C25 C31 115.7(3) . . . . ?
Nd1A C25 C26 C27 -60.3(3) . . . . ?
Nd1A C25 C31 C32 105.9(5) . . . . ?
Nd1A C25 C31 C33 -129.8(4) . . . . ?
Nd1A C26 C27 C22 -57.5(3) . . . . ?
Nd1A C26 C27 C34 126.4(3) . . . . ?
Nd1A C27 C34 C35A 169.9(4) . . . . ?
Nd1A C27 C34 C36A 43.4(6) . . . . ?
Nd1A C62 C63 C58 71.7(3) . . . . ?
Nd1A C62 C63 C70 -104.9(3) . . . . ?
Nd1A C63 C70 C71 -20.9(4) . . . . ?
Nd1A C63 C70 C72 -144.6(3) . . . . ?
S1 C1 C2 C3 179.0(3) . . . . ?
S1 C1 C2 C7 -2.5(4) . . . . ?
S1 C1 C6 C5 -178.7(3) . . . . ?
S1 C1 C6 C22 2.4(4) . . . . ?
S2 C37 C38 C39 174.5(3) . . . . ?
S2 C37 C38 C43 -8.3(4) . . . . ?
S2 C37 C42 C41 -176.1(3) . . . . ?
S2 C37 C42 C58 4.2(4) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C1 C2 C7 C8 84.7(4) . . . . ?
C1 C2 C7 C12 -92.7(4) . . . . ?
C1 C6 C22 Nd1 -3.9(4) . . . . ?
C1 C6 C22 Nd1A 3.4(4) . . . . ?
C1 C6 C22 C23 83.9(4) . . . . ?
C1 C6 C22 C27 -97.0(4) . . . . ?
C2 C1 C6 C5 2.7(5) . . . . ?
C2 C1 C6 C22 -176.2(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C2 C7 C8 C9 -175.4(3) . . . . ?
C2 C7 C8 C13 4.3(5) . . . . ?
C2 C7 C12 C11 174.9(3) . . . . ?
C2 C7 C12 C19 -2.9(5) . . . . ?
C3 C2 C7 C8 -96.8(4) . . . . ?
C3 C2 C7 C12 85.8(4) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C4 C5 C6 C22 177.5(3) . . . . ?
C5 C6 C22 Nd1 177.2(3) . . . . ?
C5 C6 C22 Nd1A -175.4(3) . . . . ?
C5 C6 C22 C23 -95.0(4) . . . . ?
C5 C6 C22 C27 84.1(4) . . . . ?
C6 C1 C2 C3 -2.3(5) . . . . ?
C6 C1 C2 C7 176.1(3) . . . . ?
C6 C22 C23 Nd1 -113.5(3) . . . . ?
C6 C22 C23 Nd1A -117.8(3) . . . . ?
C6 C22 C23 C24 177.0(3) . . . . ?
C6 C22 C23 C28 2.0(5) . . . . ?
C6 C22 C27 Nd1A 125.1(3) . . . . ?
C6 C22 C27 C26 -175.5(3) . . . . ?
C6 C22 C27 C34 0.5(4) . . . . ?
C7 C2 C3 C4 -177.8(3) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C7 C8 C13 C14 107.2(4) . . . . ?
C7 C8 C13 C15 -128.5(4) . . . . ?
C7 C12 C19 C20 -132.4(4) . . . . ?
C7 C12 C19 C21 102.1(4) . . . . ?
C8 C7 C12 C11 -2.5(5) . . . . ?
C8 C7 C12 C19 179.7(3) . . . . ?
C8 C9 C10 C11 -3.0(5) . . . . ?
C8 C9 C10 C16 178.5(3) . . . . ?
C9 C8 C13 C14 -73.1(5) . . . . ?
C9 C8 C13 C15 51.2(5) . . . . ?
C9 C10 C11 C12 2.4(5) . . . . ?
C9 C10 C16 C17 75.3(4) . . . . ?
C9 C10 C16 C18 -51.5(5) . . . . ?
C10 C11 C12 C7 0.3(5) . . . . ?
C10 C11 C12 C19 178.1(3) . . . . ?
C11 C10 C16 C17 -103.2(4) . . . . ?
C11 C10 C16 C18 130.0(4) . . . . ?
C11 C12 C19 C20 49.8(5) . . . . ?
C11 C12 C19 C21 -75.6(4) . . . . ?
C12 C7 C8 C9 2.0(5) . . . . ?
C12 C7 C8 C13 -178.4(3) . . . . ?
C13 C8 C9 C10 -178.8(3) . . . . ?
C16 C10 C11 C12 -179.0(3) . . . . ?
C22 C23 C24 Nd1 69.5(3) . . . . ?
C22 C23 C24 Nd1A 71.9(3) . . . . ?
C22 C23 C24 C25 -2.3(5) . . . . ?
C22 C23 C28 C29 98.1(4) . . . . ?
C22 C23 C28 C30 -137.8(3) . . . . ?
C22 C27 C34 C35 -149.2(4) . . . . ?
C22 C27 C34 C35A -100.4(5) . . . . ?
C22 C27 C34 C36 90.7(5) . . . . ?
C22 C27 C34 C36A 133.2(6) . . . . ?
C23 C22 C27 Nd1A -55.9(3) . . . . ?
C23 C22 C27 C26 3.5(4) . . . . ?
C23 C22 C27 C34 179.5(3) . . . . ?
C23 C24 C25 Nd1A 70.1(3) . . . . ?
C23 C24 C25 C26 5.0(5) . . . . ?
C23 C24 C25 C31 -174.2(3) . . . . ?
C24 C23 C28 C29 -76.9(4) . . . . ?
C24 C23 C28 C30 47.2(4) . . . . ?
C24 C25 C26 Nd1A 56.8(3) . . . . ?
C24 C25 C26 C27 -3.5(5) . . . . ?
C24 C25 C31 C32 25.6(6) . . . . ?
C24 C25 C31 C33 149.9(5) . . . . ?
C25 C26 C27 Nd1A 56.9(3) . . . . ?
C25 C26 C27 C22 -0.7(5) . . . . ?
C25 C26 C27 C34 -176.8(3) . . . . ?
C26 C25 C31 C32 -153.5(5) . . . . ?
C26 C25 C31 C33 -29.3(6) . . . . ?
C26 C27 C34 C35 26.8(5) . . . . ?
C26 C27 C34 C35A 75.7(5) . . . . ?
C26 C27 C34 C36 -93.3(5) . . . . ?
C26 C27 C34 C36A -50.8(6) . . . . ?
C27 C22 C23 Nd1 67.5(3) . . . . ?
C27 C22 C23 Nd1A 63.2(3) . . . . ?
C27 C22 C23 C24 -2.0(5) . . . . ?
C27 C22 C23 C28 -177.0(3) . . . . ?
C28 C23 C24 Nd1 -115.4(3) . . . . ?
C28 C23 C24 Nd1A -113.0(3) . . . . ?
C28 C23 C24 C25 172.8(3) . . . . ?
C31 C25 C26 Nd1A -124.0(3) . . . . ?
C31 C25 C26 C27 175.7(3) . . . . ?
C37 C38 C39 C40 3.3(5) . . . . ?
C37 C38 C43 C44 -88.7(4) . . . . ?
C37 C38 C43 C48 90.1(4) . . . . ?
C37 C42 C58 Nd1 -3.5(4) . . . . ?
C37 C42 C58 C59 -91.1(4) . . . . ?
C37 C42 C58 C63 87.3(4) . . . . ?
C38 C37 C42 C41 4.3(5) . . . . ?
C38 C37 C42 C58 -175.3(3) . . . . ?
C38 C39 C40 C41 1.0(6) . . . . ?
C38 C43 C44 C45 178.0(3) . . . . ?
C38 C43 C44 C49 -2.5(5) . . . . ?
C38 C43 C48 C47 -178.1(3) . . . . ?
C38 C43 C48 C55 2.1(5) . . . . ?
C39 C38 C43 C44 88.4(4) . . . . ?
C39 C38 C43 C48 -92.8(4) . . . . ?
C39 C40 C41 C42 -2.7(6) . . . . ?
C40 C41 C42 C37 0.0(5) . . . . ?
C40 C41 C42 C58 179.7(3) . . . . ?
C41 C42 C58 Nd1 176.9(2) . . . . ?
C41 C42 C58 C59 89.3(4) . . . . ?
C41 C42 C58 C63 -92.4(4) . . . . ?
C42 C37 C38 C39 -5.9(5) . . . . ?
C42 C37 C38 C43 171.2(3) . . . . ?
C42 C58 C59 Nd1 117.1(2) . . . . ?
C42 C58 C59 C60 -173.6(3) . . . . ?
C42 C58 C59 C64 -6.7(4) . . . . ?
C42 C58 C63 Nd1 -118.0(3) . . . . ?
C42 C58 C63 Nd1A -112.4(2) . . . . ?
C42 C58 C63 C62 -176.4(3) . . . . ?
C42 C58 C63 C70 0.0(4) . . . . ?
C43 C38 C39 C40 -173.8(3) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C43 C44 C49 C50 138.6(4) . . . . ?
C43 C44 C49 C50A 105.6(8) . . . . ?
C43 C44 C49 C51 -93.9(5) . . . . ?
C43 C44 C49 C51A -129.7(9) . . . . ?
C43 C48 C55 C56 -119.1(4) . . . . ?
C43 C48 C55 C57 117.4(3) . . . . ?
C44 C43 C48 C47 0.7(5) . . . . ?
C44 C43 C48 C55 -179.1(3) . . . . ?
C44 C45 C46 C47 0.9(5) . . . . ?
C44 C45 C46 C52 180.0(3) . . . . ?
C45 C44 C49 C50 -41.9(5) . . . . ?
C45 C44 C49 C50A -74.9(9) . . . . ?
C45 C44 C49 C51 85.6(5) . . . . ?
C45 C44 C49 C51A 49.7(9) . . . . ?
C45 C46 C47 C48 -0.9(5) . . . . ?
C45 C46 C52 C53 123.7(4) . . . . ?
C45 C46 C52 C54 -111.5(4) . . . . ?
C46 C47 C48 C43 0.2(5) . . . . ?
C46 C47 C48 C55 179.9(3) . . . . ?
C47 C46 C52 C53 -57.1(4) . . . . ?
C47 C46 C52 C54 67.6(4) . . . . ?
C47 C48 C55 C56 61.2(5) . . . . ?
C47 C48 C55 C57 -62.4(4) . . . . ?
C48 C43 C44 C45 -0.8(5) . . . . ?
C48 C43 C44 C49 178.7(3) . . . . ?
C49 C44 C45 C46 -179.5(3) . . . . ?
C52 C46 C47 C48 179.9(3) . . . . ?
C58 C59 C60 Nd1 -68.3(2) . . . . ?
C58 C59 C60 C61 -7.3(4) . . . . ?
C58 C59 C64 C65 148.0(3) . . . . ?
C58 C59 C64 C66 -88.7(4) . . . . ?
C58 C63 C70 C71 -118.3(4) . . . . ?
C58 C63 C70 C72 118.0(4) . . . . ?
C59 C58 C63 Nd1 60.3(2) . . . . ?
C59 C58 C63 Nd1A 65.9(3) . . . . ?
C59 C58 C63 C62 1.9(4) . . . . ?
C59 C58 C63 C70 178.3(3) . . . . ?
C59 C60 C61 Nd1 -58.5(3) . . . . ?
C59 C60 C61 C62 -3.5(5) . . . . ?
C59 C60 C61 C67 176.2(3) . . . . ?
C60 C59 C64 C65 -45.6(4) . . . . ?
C60 C59 C64 C66 77.7(4) . . . . ?
C60 C61 C62 Nd1 -57.9(3) . . . . ?
C60 C61 C62 Nd1A -65.7(3) . . . . ?
C60 C61 C62 C63 13.8(4) . . . . ?
C60 C61 C67 C68 -1.6(5) . . . . ?
C60 C61 C67 C69 -125.6(4) . . . . ?
C61 C62 C63 Nd1 -73.5(3) . . . . ?
C61 C62 C63 Nd1A -84.8(3) . . . . ?
C61 C62 C63 C58 -13.1(4) . . . . ?
C61 C62 C63 C70 170.3(3) . . . . ?
C62 C61 C67 C68 178.2(3) . . . . ?
C62 C61 C67 C69 54.1(4) . . . . ?
C62 C63 C70 C71 58.2(5) . . . . ?
C62 C63 C70 C72 -65.5(4) . . . . ?
C63 C58 C59 Nd1 -61.3(3) . . . . ?
C63 C58 C59 C60 8.1(4) . . . . ?
C63 C58 C59 C64 175.0(3) . . . . ?
C64 C59 C60 Nd1 124.7(3) . . . . ?
C64 C59 C60 C61 -174.3(3) . . . . ?
C67 C61 C62 Nd1 122.4(3) . . . . ?
C67 C61 C62 Nd1A 114.6(3) . . . . ?
C67 C61 C62 C63 -165.9(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9089(14)
2 0.0508(11)
3 0.0403(9)
