# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_csp140
_database_code_depnum_ccdc_archive 'CCDC 1818425'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_audit_creation_date             2017-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H140 N8 P4 Sm2, 0.5(C7 H8)'
_chemical_formula_sum            'C103.50 H144 N8 P4 Sm2'
_chemical_formula_weight         1924.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   14.1425(2)
_cell_length_b                   14.9026(2)
_cell_length_c                   26.1273(4)
_cell_angle_alpha                98.3430(10)
_cell_angle_beta                 96.4380(10)
_cell_angle_gamma                111.5060(10)
_cell_volume                     4986.58(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    52605
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      30.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.8783
_exptl_absorpt_correction_T_min  0.7127
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed & XShape'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2010
_exptl_crystal_recrystallization_method 
'The material was recrystallised from toluene by slow evaporation'
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.218
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43509
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.082
_diffrn_reflns_theta_min         1.551
_diffrn_ambient_temperature      110.0
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15993
_reflns_number_total             19417
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         19417
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C1B
 1.51 with sigma of 0.02
 C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G \\sim C1G-C1B
 with sigma of 0.02
 C1B-C1F \\sim C1B-C1D \\sim C1G-C1E \\sim C1C-C1G \\sim C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 C1A-C1G \\sim C1A-C1C
 with sigma of 0.04
3. Restrained planarity
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) C1C(0.5) H1C(0.5)
 C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) C1G(0.5) H1G(0.5)
7.a Free rotating group:
 C1A(C1B,C1C,C1D,C1E,C1F,C1G)
7.b Ternary CH refined with riding coordinates:
 C58(H58), C73(H73), C33(H33), C95(H95), C36(H36), C23(H23), C20(H20),
 C98(H98), C83(H83), C11(H11), C8(H8), C61(H61), C86(H86), C45(H45), C70(H70),
 C48(H48)
7.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C4(H4), C31(H31), C51(H51), C91(H91), C80(H80), C1(H1),
 C92(H92), C56(H56), C76(H76), C26(H26), C79(H79), C66(H66), C93(H93), C68(H68),
  C43(H43), C67(H67), C54(H54), C81(H81), C29(H29), C55(H55), C5(H5), C42(H42),
 C30(H30), C41(H41), C17(H17), C6(H6), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F),
 C1G(H1G)
7.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C72(H72A,H72B,
 H72C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C99(H99A,H99B,H99C), C59(H59A,
 H59B,H59C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C60(H60A,H60B,H60C),
 C85(H85A,H85B,H85C), C37(H37A,H37B,H37C), C75(H75A,H75B,H75C), C34(H34A,H34B,
 H34C), C87(H87A,H87B,H87C), C62(H62A,H62B,H62C), C10(H10A,H10B,H10C), C71(H71A,
 H71B,H71C), C47(H47A,H47B,H47C), C97(H97A,H97B,H97C), C96(H96A,H96B,H96C),
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C35(H35A,H35B,H35C), C74(H74A,H74B,H74C),
  C49(H49A,H49B,H49C), C84(H84A,H84B,H84C), C24(H24A,H24B,H24C), C88(H88A,H88B,
 H88C), C100(H10D,H10E,H10F), C38(H38A,H38B,H38C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.44639(2) 0.74204(2) 0.32143(2) 0.01709(4) Uani 1 1 d . . . . .
Sm2 Sm 0.14686(2) 0.41780(2) 0.19637(2) 0.01770(4) Uani 1 1 d . . . . .
P4 P 0.31212(6) 0.52299(5) 0.29740(3) 0.02963(16) Uani 1 1 d . . . . .
P2 P 0.27805(6) 0.64343(5) 0.21804(3) 0.02728(15) Uani 1 1 d . . . . .
P3 P 0.37550(5) 0.56313(5) 0.22860(3) 0.02696(15) Uani 1 1 d . . . . .
P1 P 0.21528(5) 0.60435(5) 0.28642(3) 0.02981(16) Uani 1 1 d . . . . .
N8 N 0.15843(16) 0.39608(14) 0.10298(8) 0.0201(4) Uani 1 1 d . . . . .
N6 N 0.13103(16) 0.25445(15) 0.20369(8) 0.0202(4) Uani 1 1 d . . . . .
N7 N 0.01308(16) 0.40770(15) 0.12822(8) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.40471(16) 0.87558(14) 0.35913(8) 0.0197(4) Uani 1 1 d . . . . .
N4 N 0.62942(16) 0.77757(15) 0.34869(9) 0.0223(5) Uani 1 1 d . . . . .
N1 N 0.39420(16) 0.75737(15) 0.40699(8) 0.0202(4) Uani 1 1 d . . . . .
N5 N 0.05220(16) 0.32930(14) 0.25745(8) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.57679(16) 0.80809(15) 0.26896(8) 0.0208(4) Uani 1 1 d . . . . .
C63 C 0.1541(2) 0.2133(2) 0.37039(12) 0.0358(7) Uani 1 1 d . . . . .
H63A H 0.122475 0.200742 0.401503 0.054 Uiso 1 1 calc GR . . . .
H63B H 0.223310 0.212141 0.376310 0.054 Uiso 1 1 calc GR . . . .
H63C H 0.111376 0.162246 0.339806 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.6197(3) 0.7044(3) 0.51140(14) 0.0594(11) Uani 1 1 d . . . . .
H13A H 0.623094 0.721036 0.549434 0.089 Uiso 1 1 calc GR . . . .
H13B H 0.689436 0.730745 0.503268 0.089 Uiso 1 1 calc GR . . . .
H13C H 0.589406 0.632620 0.499602 0.089 Uiso 1 1 calc GR . . . .
C58 C -0.1303(2) 0.3738(2) 0.25300(11) 0.0283(6) Uani 1 1 d . . . . .
H58 H -0.110486 0.341605 0.222033 0.034 Uiso 1 1 calc R . . . .
C22 C 0.6849(3) 1.1222(2) 0.36472(15) 0.0484(9) Uani 1 1 d . . . . .
H22A H 0.673266 1.109725 0.326200 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.747702 1.113034 0.377933 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.692958 1.189921 0.378356 0.073 Uiso 1 1 calc GR . . . .
C73 C 0.3411(2) 0.2938(2) 0.19225(12) 0.0318(6) Uani 1 1 d . . . . .
H73 H 0.303044 0.335862 0.183385 0.038 Uiso 1 1 calc R . . . .
C16 C 0.2995(3) 1.0606(2) 0.32660(13) 0.0380(7) Uani 1 1 d . . . . .
H16 H 0.235363 1.064541 0.314830 0.046 Uiso 1 1 calc R . . . .
C72 C -0.0883(2) -0.0127(2) 0.11733(13) 0.0374(7) Uani 1 1 d . . . . .
H72A H -0.161703 -0.023676 0.112540 0.056 Uiso 1 1 calc GR . . . .
H72B H -0.081230 -0.076202 0.113418 0.056 Uiso 1 1 calc GR . . . .
H72C H -0.056522 0.022631 0.090826 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.4830(3) 1.1384(2) 0.35019(13) 0.0379(7) Uani 1 1 d . . . . .
H18 H 0.544357 1.196115 0.355424 0.045 Uiso 1 1 calc R . . . .
C4 C 0.4088(3) 0.6570(2) 0.52809(13) 0.0415(8) Uani 1 1 d . . . . .
H4 H 0.459563 0.651250 0.552999 0.050 Uiso 1 1 calc R . . . .
C25 C 0.1573(3) 0.8340(3) 0.27319(14) 0.0477(8) Uani 1 1 d . . . . .
H25A H 0.143243 0.880375 0.253565 0.072 Uiso 1 1 calc GR . . . .
H25B H 0.093189 0.776406 0.270462 0.072 Uiso 1 1 calc GR . . . .
H25C H 0.208388 0.813046 0.258518 0.072 Uiso 1 1 calc GR . . . .
C21 C 0.6072(3) 1.0722(2) 0.44269(13) 0.0427(8) Uani 1 1 d . . . . .
H21A H 0.612621 1.139596 0.454978 0.064 Uiso 1 1 calc GR . . . .
H21B H 0.670478 1.065586 0.457505 0.064 Uiso 1 1 calc GR . . . .
H21C H 0.547888 1.025758 0.454048 0.064 Uiso 1 1 calc GR . . . .
C99 C 0.3867(3) 0.6615(3) 0.09557(18) 0.0730(13) Uani 1 1 d . . . . .
H99A H 0.426667 0.638213 0.119573 0.109 Uiso 1 1 calc GR . . . .
H99B H 0.379961 0.720066 0.114407 0.109 Uiso 1 1 calc GR . . . .
H99C H 0.422259 0.678057 0.066043 0.109 Uiso 1 1 calc GR . . . .
C31 C 0.7795(2) 0.6607(3) 0.42044(13) 0.0400(7) Uani 1 1 d . . . . .
H31 H 0.774072 0.596786 0.424622 0.048 Uiso 1 1 calc R . . . .
C14 C 0.3975(2) 0.96693(18) 0.35292(10) 0.0229(5) Uani 1 1 d . . . . .
C59 C -0.0873(2) 0.4842(2) 0.25459(13) 0.0394(7) Uani 1 1 d . . . . .
H59A H -0.106759 0.517557 0.284270 0.059 Uiso 1 1 calc GR . . . .
H59B H -0.115569 0.497017 0.221722 0.059 Uiso 1 1 calc GR . . . .
H59C H -0.011801 0.509154 0.258812 0.059 Uiso 1 1 calc GR . . . .
C52 C 0.00931(19) 0.33323(17) 0.30424(10) 0.0207(5) Uani 1 1 d . . . . .
C33 C 0.6155(2) 0.5793(2) 0.35338(13) 0.0343(7) Uani 1 1 d . . . . .
H33 H 0.573530 0.600702 0.328160 0.041 Uiso 1 1 calc R . . . .
C51 C 0.07890(19) 0.25448(17) 0.24304(10) 0.0196(5) Uani 1 1 d . . . . .
H51 H 0.060914 0.200815 0.260734 0.024 Uiso 1 1 calc R . . . .
C46 C 0.6119(3) 0.5827(2) 0.16506(14) 0.0409(8) Uani 1 1 d . . . . .
H46A H 0.537318 0.565634 0.157165 0.061 Uiso 1 1 calc GR . . . .
H46B H 0.625015 0.529883 0.178980 0.061 Uiso 1 1 calc GR . . . .
H46C H 0.640789 0.590945 0.132838 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.3625(2) 0.71211(18) 0.45046(10) 0.0237(6) Uani 1 1 d . . . . .
C91 C 0.3492(2) 0.4795(2) 0.01540(12) 0.0381(7) Uani 1 1 d . . . . .
H91 H 0.393359 0.538888 0.007027 0.046 Uiso 1 1 calc R . . . .
C44 C 0.6402(2) 0.76295(18) 0.18831(11) 0.0252(6) Uani 1 1 d . . . . .
C80 C -0.2843(2) 0.4122(2) 0.09910(12) 0.0372(7) Uani 1 1 d . . . . .
H80 H -0.351125 0.414028 0.095356 0.045 Uiso 1 1 calc R . . . .
C64 C 0.1572(2) 0.17183(18) 0.18892(10) 0.0228(5) Uani 1 1 d . . . . .
C50 C 0.5713(3) 1.0652(2) 0.22143(15) 0.0496(9) Uani 1 1 d . . . . .
H50A H 0.646986 1.091486 0.228198 0.074 Uiso 1 1 calc GR . . . .
H50B H 0.547527 1.104528 0.246239 0.074 Uiso 1 1 calc GR . . . .
H50C H 0.546406 1.067977 0.185392 0.074 Uiso 1 1 calc GR . . . .
C89 C 0.22075(19) 0.39417(19) 0.06378(10) 0.0225(5) Uani 1 1 d . . . . .
C60 C -0.2486(2) 0.3350(2) 0.24413(13) 0.0357(7) Uani 1 1 d . . . . .
H60A H -0.276723 0.264856 0.245456 0.054 Uiso 1 1 calc GR . . . .
H60B H -0.274586 0.343822 0.209643 0.054 Uiso 1 1 calc GR . . . .
H60C H -0.270011 0.371476 0.271640 0.054 Uiso 1 1 calc GR . . . .
C77 C -0.0877(2) 0.40831(19) 0.11470(10) 0.0229(5) Uani 1 1 d . . . . .
C85 C -0.2337(3) 0.1569(2) 0.13730(16) 0.0525(10) Uani 1 1 d . . . . .
H85A H -0.209960 0.189188 0.174475 0.079 Uiso 1 1 calc GR . . . .
H85B H -0.228231 0.092624 0.132171 0.079 Uiso 1 1 calc GR . . . .
H85C H -0.305876 0.147742 0.126716 0.079 Uiso 1 1 calc GR . . . .
C1 C 0.38306(18) 0.84012(17) 0.40200(10) 0.0192(5) Uani 1 1 d . . . . .
H1 H 0.360053 0.873442 0.428546 0.023 Uiso 1 1 calc R . . . .
C92 C 0.3510(2) 0.3917(3) -0.00794(13) 0.0428(8) Uani 1 1 d . . . . .
H92 H 0.396266 0.390875 -0.032111 0.051 Uiso 1 1 calc R . . . .
C57 C -0.0826(2) 0.35122(18) 0.30210(10) 0.0235(5) Uani 1 1 d . . . . .
C37 C 0.8855(3) 0.9900(2) 0.36442(15) 0.0496(9) Uani 1 1 d . . . . .
H37A H 0.953852 0.991332 0.377333 0.074 Uiso 1 1 calc GR . . . .
H37B H 0.891721 1.056350 0.360681 0.074 Uiso 1 1 calc GR . . . .
H37C H 0.856649 0.944936 0.330193 0.074 Uiso 1 1 calc GR . . . .
C56 C -0.1276(2) 0.3506(2) 0.34685(11) 0.0290(6) Uani 1 1 d . . . . .
H56 H -0.189097 0.362827 0.345950 0.035 Uiso 1 1 calc R . . . .
C75 C 0.4207(3) 0.3052(2) 0.15617(17) 0.0523(10) Uani 1 1 d . . . . .
H75A H 0.463706 0.269237 0.165583 0.078 Uiso 1 1 calc GR . . . .
H75B H 0.464419 0.375068 0.160160 0.078 Uiso 1 1 calc GR . . . .
H75C H 0.385059 0.278486 0.119586 0.078 Uiso 1 1 calc GR . . . .
C76 C 0.06696(19) 0.39946(17) 0.09058(10) 0.0214(5) Uani 1 1 d . . . . .
H76 H 0.039862 0.396034 0.055066 0.026 Uiso 1 1 calc R . . . .
C34 C 0.6611(3) 0.5157(3) 0.32089(16) 0.0527(9) Uani 1 1 d . . . . .
H34A H 0.706010 0.555184 0.299554 0.079 Uiso 1 1 calc GR . . . .
H34B H 0.604936 0.459107 0.297799 0.079 Uiso 1 1 calc GR . . . .
H34C H 0.701480 0.492385 0.344648 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.2582(2) 0.67409(18) 0.45590(11) 0.0251(6) Uani 1 1 d . . . . .
C26 C 0.64996(19) 0.80284(18) 0.30349(11) 0.0229(5) Uani 1 1 d . . . . .
H26 H 0.717365 0.817312 0.295683 0.027 Uiso 1 1 calc R . . . .
C87 C -0.0196(4) 0.6406(4) 0.0683(2) 0.110(2) Uani 1 1 d . . . . .
H87A H -0.024660 0.596201 0.035609 0.165 Uiso 1 1 calc GR . . . .
H87B H 0.039830 0.702796 0.071901 0.165 Uiso 1 1 calc GR . . . .
H87C H -0.082911 0.653477 0.067416 0.165 Uiso 1 1 calc GR . . . .
C69 C 0.0822(2) 0.07415(18) 0.17840(11) 0.0246(6) Uani 1 1 d . . . . .
C62 C 0.2368(2) 0.3965(2) 0.40558(12) 0.0319(6) Uani 1 1 d . . . . .
H62A H 0.237603 0.460309 0.399899 0.048 Uiso 1 1 calc GR . . . .
H62B H 0.306501 0.396893 0.406867 0.048 Uiso 1 1 calc GR . . . .
H62C H 0.213924 0.384446 0.438887 0.048 Uiso 1 1 calc GR . . . .
C79 C -0.1977(2) 0.4978(2) 0.10400(11) 0.0316(6) Uani 1 1 d . . . . .
H79 H -0.206023 0.557758 0.102174 0.038 Uiso 1 1 calc R . . . .
C95 C 0.1455(3) 0.2067(2) 0.04852(12) 0.0363(7) Uani 1 1 d . . . . .
H95 H 0.131683 0.218690 0.085062 0.044 Uiso 1 1 calc R . . . .
C27 C 0.7106(2) 0.7664(2) 0.38198(11) 0.0262(6) Uani 1 1 d . . . . .
C66 C 0.2891(2) 0.1090(2) 0.17513(12) 0.0339(7) Uani 1 1 d . . . . .
H66 H 0.359041 0.120031 0.173184 0.041 Uiso 1 1 calc R . . . .
C82 C -0.1755(2) 0.3201(2) 0.10740(11) 0.0263(6) Uani 1 1 d . . . . .
C10 C 0.0782(2) 0.5880(2) 0.39944(14) 0.0440(8) Uani 1 1 d . . . . .
H10A H 0.100287 0.537779 0.382428 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.028740 0.598244 0.373946 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.045363 0.565962 0.428967 0.066 Uiso 1 1 calc GR . . . .
C78 C -0.0985(2) 0.49794(19) 0.11155(10) 0.0253(6) Uani 1 1 d . . . . .
C36 C 0.8138(2) 0.9547(2) 0.40364(13) 0.0361(7) Uani 1 1 d . . . . .
H36 H 0.745015 0.955064 0.389962 0.043 Uiso 1 1 calc R . . . .
C94 C 0.2208(2) 0.3038(2) 0.03912(11) 0.0299(6) Uani 1 1 d . . . . .
C93 C 0.2875(3) 0.3047(3) 0.00354(12) 0.0401(7) Uani 1 1 d . . . . .
H93 H 0.289227 0.244373 -0.013038 0.048 Uiso 1 1 calc R . . . .
C19 C 0.4895(2) 1.05123(19) 0.36015(11) 0.0287(6) Uani 1 1 d . . . . .
C23 C 0.1992(2) 0.8841(2) 0.33082(12) 0.0332(7) Uani 1 1 d . . . . .
H23 H 0.212667 0.835066 0.349755 0.040 Uiso 1 1 calc R . . . .
C39 C 0.59844(19) 0.82153(18) 0.21828(10) 0.0223(5) Uani 1 1 d . . . . .
C68 C 0.1150(2) -0.0029(2) 0.16887(12) 0.0328(7) Uani 1 1 d . . . . .
H68 H 0.065571 -0.068760 0.162582 0.039 Uiso 1 1 calc R . . . .
C20 C 0.5924(2) 1.0502(2) 0.38295(12) 0.0321(6) Uani 1 1 d . . . . .
H20 H 0.589961 0.982284 0.371520 0.038 Uiso 1 1 calc R . . . .
C98 C 0.2805(3) 0.5814(2) 0.07502(12) 0.0380(7) Uani 1 1 d . . . . .
H98 H 0.244439 0.570762 0.105770 0.046 Uiso 1 1 calc R . . . .
C43 C 0.6596(2) 0.7823(2) 0.13881(12) 0.0296(6) Uani 1 1 d . . . . .
H43 H 0.690338 0.745520 0.118867 0.036 Uiso 1 1 calc R . . . .
C67 C 0.2171(2) 0.0134(2) 0.16829(13) 0.0366(7) Uani 1 1 d . . . . .
H67 H 0.238073 -0.040442 0.163241 0.044 Uiso 1 1 calc R . . . .
C83 C -0.1670(2) 0.2207(2) 0.10397(12) 0.0328(7) Uani 1 1 d . . . . .
H83 H -0.093341 0.232435 0.116807 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5523(3) 0.7493(3) 0.48299(13) 0.0418(8) Uani 1 1 d . . . . .
H11 H 0.557402 0.738444 0.444901 0.050 Uiso 1 1 calc R . . . .
C54 C 0.0064(2) 0.3191(2) 0.39475(11) 0.0285(6) Uani 1 1 d . . . . .
H54 H 0.035938 0.308212 0.426555 0.034 Uiso 1 1 calc R . . . .
C81 C -0.2730(2) 0.3245(2) 0.09969(12) 0.0338(7) Uani 1 1 d . . . . .
H81 H -0.332826 0.265541 0.094731 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1724(2) 0.68478(19) 0.41976(11) 0.0270(6) Uani 1 1 d . . . . .
H8 H 0.200882 0.708670 0.388688 0.032 Uiso 1 1 calc R . . . .
C29 C 0.8735(2) 0.8347(3) 0.44190(13) 0.0425(8) Uani 1 1 d . . . . .
H29 H 0.933286 0.889795 0.460122 0.051 Uiso 1 1 calc R . . . .
C55 C -0.0853(2) 0.3326(2) 0.39239(12) 0.0321(6) Uani 1 1 d . . . . .
H55 H -0.118936 0.329585 0.421966 0.038 Uiso 1 1 calc R . . . .
C71 C -0.0824(3) -0.0044(2) 0.21445(13) 0.0433(8) Uani 1 1 d . . . . .
H71A H -0.069412 -0.064862 0.213135 0.065 Uiso 1 1 calc GR . . . .
H71B H -0.157098 -0.021184 0.207666 0.065 Uiso 1 1 calc GR . . . .
H71C H -0.052273 0.038089 0.249309 0.065 Uiso 1 1 calc GR . . . .
C90 C 0.2837(2) 0.4836(2) 0.05124(11) 0.0295(6) Uani 1 1 d . . . . .
C5 C 0.3063(3) 0.6189(2) 0.53360(13) 0.0410(8) Uani 1 1 d . . . . .
H5 H 0.287113 0.587332 0.562101 0.049 Uiso 1 1 calc R . . . .
C53 C 0.0569(2) 0.32089(18) 0.35178(10) 0.0228(5) Uani 1 1 d . . . . .
C47 C 0.7802(2) 0.7053(2) 0.21856(15) 0.0423(8) Uani 1 1 d . . . . .
H47A H 0.810705 0.721726 0.187563 0.063 Uiso 1 1 calc GR . . . .
H47B H 0.792670 0.648893 0.228176 0.063 Uiso 1 1 calc GR . . . .
H47C H 0.811798 0.761963 0.247934 0.063 Uiso 1 1 calc GR . . . .
C65 C 0.2608(2) 0.18924(19) 0.18482(11) 0.0258(6) Uani 1 1 d . . . . .
C97 C 0.0436(3) 0.1734(2) 0.01074(15) 0.0470(9) Uani 1 1 d . . . . .
H97A H 0.014134 0.223391 0.016505 0.071 Uiso 1 1 calc GR . . . .
H97B H -0.004479 0.110913 0.016890 0.071 Uiso 1 1 calc GR . . . .
H97C H 0.055612 0.164580 -0.025540 0.071 Uiso 1 1 calc GR . . . .
C42 C 0.6359(2) 0.8525(2) 0.11819(11) 0.0297(6) Uani 1 1 d . . . . .
H42 H 0.648494 0.862813 0.084132 0.036 Uiso 1 1 calc R . . . .
C30 C 0.8638(2) 0.7425(3) 0.44816(14) 0.0473(9) Uani 1 1 d . . . . .
H30 H 0.915113 0.734434 0.471643 0.057 Uiso 1 1 calc R . . . .
C32 C 0.7019(2) 0.6711(2) 0.38617(12) 0.0309(6) Uani 1 1 d . . . . .
C96 C 0.1849(3) 0.1233(2) 0.04361(14) 0.0482(9) Uani 1 1 d . . . . .
H96A H 0.187263 0.101903 0.006664 0.072 Uiso 1 1 calc GR . . . .
H96B H 0.138287 0.067840 0.056394 0.072 Uiso 1 1 calc GR . . . .
H96C H 0.254406 0.146974 0.064629 0.072 Uiso 1 1 calc GR . . . .
C3 C 0.4389(2) 0.7034(2) 0.48684(11) 0.0317(6) Uani 1 1 d . . . . .
C12 C 0.5964(3) 0.8597(3) 0.50403(15) 0.0526(9) Uani 1 1 d . . . . .
H12A H 0.556349 0.889550 0.484656 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.668593 0.888089 0.499549 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.592630 0.872641 0.541449 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.1384(2) 0.7627(2) 0.44836(13) 0.0364(7) Uani 1 1 d . . . . .
H9A H 0.113099 0.742298 0.479937 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.083125 0.769072 0.424892 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.197389 0.826179 0.458426 0.055 Uiso 1 1 calc GR . . . .
C35 C 0.5435(3) 0.5206(3) 0.38680(15) 0.0504(9) Uani 1 1 d . . . . .
H35A H 0.583990 0.504728 0.414444 0.076 Uiso 1 1 calc GR . . . .
H35B H 0.492346 0.459500 0.364514 0.076 Uiso 1 1 calc GR . . . .
H35C H 0.508133 0.559823 0.402905 0.076 Uiso 1 1 calc GR . . . .
C61 C 0.1623(2) 0.31472(19) 0.36027(11) 0.0256(6) Uani 1 1 d . . . . .
H61 H 0.191599 0.324314 0.327429 0.031 Uiso 1 1 calc R . . . .
C74 C 0.3930(3) 0.3326(2) 0.24914(14) 0.0453(8) Uani 1 1 d . . . . .
H74A H 0.340366 0.323585 0.271475 0.068 Uiso 1 1 calc GR . . . .
H74B H 0.436529 0.402838 0.254244 0.068 Uiso 1 1 calc GR . . . .
H74C H 0.435956 0.296656 0.258657 0.068 Uiso 1 1 calc GR . . . .
C41 C 0.5933(2) 0.90832(19) 0.14738(11) 0.0276(6) Uani 1 1 d . . . . .
H41 H 0.576583 0.956665 0.132892 0.033 Uiso 1 1 calc R . . . .
C17 C 0.3892(3) 1.1423(2) 0.33288(14) 0.0416(8) Uani 1 1 d . . . . .
H17 H 0.386565 1.201872 0.325260 0.050 Uiso 1 1 calc R . . . .
C15 C 0.3008(2) 0.9713(2) 0.33726(11) 0.0287(6) Uani 1 1 d . . . . .
C49 C 0.4121(2) 0.9154(2) 0.21398(14) 0.0429(8) Uani 1 1 d . . . . .
H49A H 0.391552 0.912055 0.176438 0.064 Uiso 1 1 calc GR . . . .
H49B H 0.384622 0.957327 0.234637 0.064 Uiso 1 1 calc GR . . . .
H49C H 0.384542 0.849007 0.221549 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.2321(3) 0.6267(2) 0.49777(12) 0.0350(7) Uani 1 1 d . . . . .
H6 H 0.161756 0.599402 0.501545 0.042 Uiso 1 1 calc R . . . .
C84 C -0.1965(3) 0.1671(3) 0.04646(15) 0.0550(10) Uani 1 1 d . . . . .
H84A H -0.269280 0.152746 0.033487 0.082 Uiso 1 1 calc GR . . . .
H84B H -0.185725 0.105367 0.043641 0.082 Uiso 1 1 calc GR . . . .
H84C H -0.153230 0.208866 0.025376 0.082 Uiso 1 1 calc GR . . . .
C86 C -0.0060(2) 0.5933(2) 0.11454(11) 0.0295(6) Uani 1 1 d . . . . .
H86 H 0.055660 0.576127 0.112514 0.035 Uiso 1 1 calc R . . . .
C24 C 0.1176(3) 0.9118(3) 0.35482(17) 0.0537(10) Uani 1 1 d . . . . .
H24A H 0.143526 0.940645 0.392306 0.080 Uiso 1 1 calc GR . . . .
H24B H 0.054336 0.852702 0.350607 0.080 Uiso 1 1 calc GR . . . .
H24C H 0.102650 0.959771 0.336938 0.080 Uiso 1 1 calc GR . . . .
C45 C 0.6631(2) 0.6790(2) 0.20600(12) 0.0312(6) Uani 1 1 d . . . . .
H45 H 0.634756 0.667844 0.238960 0.037 Uiso 1 1 calc R . . . .
C88 C 0.0170(3) 0.6654(3) 0.16470(18) 0.0765(15) Uani 1 1 d . . . . .
H88A H -0.039071 0.688991 0.166302 0.115 Uiso 1 1 calc GR . . . .
H88B H 0.082059 0.721239 0.166371 0.115 Uiso 1 1 calc GR . . . .
H88C H 0.023025 0.633471 0.194447 0.115 Uiso 1 1 calc GR . . . .
C70 C -0.0337(2) 0.0493(2) 0.17295(12) 0.0304(6) Uani 1 1 d . . . . .
H70 H -0.044393 0.112476 0.176470 0.036 Uiso 1 1 calc R . . . .
C100 C 0.2172(4) 0.6146(3) 0.03648(16) 0.0715(13) Uani 1 1 d . . . . .
H10D H 0.252956 0.630476 0.006925 0.107 Uiso 1 1 calc GR . . . .
H10E H 0.209031 0.673081 0.054399 0.107 Uiso 1 1 calc GR . . . .
H10F H 0.149056 0.561547 0.023347 0.107 Uiso 1 1 calc GR . . . .
C40 C 0.5747(2) 0.89507(18) 0.19724(11) 0.0235(5) Uani 1 1 d . . . . .
C28 C 0.7978(2) 0.8503(2) 0.40941(12) 0.0336(7) Uani 1 1 d . . . . .
C48 C 0.5292(2) 0.95830(19) 0.22841(11) 0.0283(6) Uani 1 1 d . . . . .
H48 H 0.547867 0.958454 0.266496 0.034 Uiso 1 1 calc R . . . .
C38 C 0.8592(3) 1.0300(3) 0.45591(15) 0.0524(9) Uani 1 1 d . . . . .
H38A H 0.820345 1.004864 0.483101 0.079 Uiso 1 1 calc GR . . . .
H38B H 0.854247 1.092416 0.451422 0.079 Uiso 1 1 calc GR . . . .
H38C H 0.931801 1.040761 0.466507 0.079 Uiso 1 1 calc GR . . . .
C1A C 0.5827(6) 0.9676(7) -0.0605(3) 0.101(6) Uani 0.5 1 d D U P A -1
H1AA H 0.654238 1.015800 -0.052529 0.152 Uiso 0.5 1 calc GR . P A -1
H1AB H 0.549708 0.969471 -0.095141 0.152 Uiso 0.5 1 calc GR . P A -1
H1AC H 0.581898 0.901547 -0.060525 0.152 Uiso 0.5 1 calc GR . P A -1
C1B C 0.5245(4) 0.9920(5) -0.0194(2) 0.066(2) Uani 0.5 1 d DG U P A -1
C1C C 0.4820(5) 0.9265(5) 0.0127(3) 0.074(4) Uani 0.5 1 d DG U P A -1
H1C H 0.490277 0.865614 0.008640 0.088 Uiso 0.5 1 calc R . P A -1
C1D C 0.4281(5) 0.9479(5) 0.0502(2) 0.091(3) Uani 0.5 1 d DG U P A -1
H1D H 0.399688 0.902075 0.071726 0.110 Uiso 0.5 1 calc R . P A -1
C1E C 0.4155(4) 1.0368(6) 0.0565(2) 0.086(5) Uani 0.5 1 d DG U P A -1
H1E H 0.378309 1.052058 0.082170 0.104 Uiso 0.5 1 calc R . P A -1
C1F C 0.4575(5) 1.1029(5) 0.0251(2) 0.071(2) Uani 0.5 1 d DG U P A -1
H1F H 0.449364 1.163932 0.029528 0.085 Uiso 0.5 1 calc R . P A -1
C1G C 0.5111(5) 1.0809(5) -0.0125(2) 0.067(4) Uani 0.5 1 d DG U P A -1
H1G H 0.539229 1.126860 -0.033968 0.080 Uiso 0.5 1 calc R . P A -1


_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 P4 3.0413(7) . ?
Sm1 P2 3.1568(7) . ?
Sm1 P3 3.1009(7) . ?
Sm1 P1 3.0980(7) . ?
Sm1 N2 2.387(2) . ?
Sm1 N4 2.441(2) . ?
Sm1 N1 2.437(2) . ?
Sm1 N3 2.424(2) . ?
Sm2 P4 3.1012(7) . ?
Sm2 P2 3.1156(7) . ?
Sm2 P3 3.0954(7) . ?
Sm2 P1 3.1336(7) . ?
Sm2 N8 2.446(2) . ?
Sm2 N6 2.400(2) . ?
Sm2 N7 2.394(2) . ?
Sm2 N5 2.424(2) . ?
P4 P3 2.1618(10) . ?
P4 P1 2.1583(11) . ?
P2 P3 2.1511(10) . ?
P2 P1 2.1443(11) . ?
N8 C89 1.428(3) . ?
N8 C76 1.319(3) . ?
N6 C51 1.331(3) . ?
N6 C64 1.425(3) . ?
N7 C77 1.434(3) . ?
N7 C76 1.328(3) . ?
N2 C14 1.433(3) . ?
N2 C1 1.326(3) . ?
N4 C26 1.322(3) . ?
N4 C27 1.435(3) . ?
N1 C2 1.435(3) . ?
N1 C1 1.322(3) . ?
N5 C52 1.427(3) . ?
N5 C51 1.322(3) . ?
N3 C26 1.327(3) . ?
N3 C39 1.418(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C61 1.538(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.537(4) . ?
C58 H58 1.0000 . ?
C58 C59 1.524(4) . ?
C58 C60 1.533(4) . ?
C58 C57 1.520(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.533(4) . ?
C73 H73 1.0000 . ?
C73 C75 1.526(4) . ?
C73 C65 1.523(4) . ?
C73 C74 1.509(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(5) . ?
C16 C15 1.405(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C70 1.548(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(4) . ?
C18 C17 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C4 C3 1.387(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.525(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.522(5) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 C98 1.513(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(5) . ?
C31 C32 1.406(4) . ?
C14 C19 1.409(4) . ?
C14 C15 1.411(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C52 C57 1.417(4) . ?
C52 C53 1.414(4) . ?
C33 H33 1.0000 . ?
C33 C34 1.541(4) . ?
C33 C32 1.516(4) . ?
C33 C35 1.527(4) . ?
C51 H51 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.532(4) . ?
C2 C7 1.406(4) . ?
C2 C3 1.412(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.372(5) . ?
C91 C90 1.399(4) . ?
C44 C39 1.417(4) . ?
C44 C43 1.401(4) . ?
C44 C45 1.522(4) . ?
C80 H80 0.9500 . ?
C80 C79 1.384(4) . ?
C80 C81 1.376(4) . ?
C64 C69 1.417(4) . ?
C64 C65 1.411(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C48 1.529(4) . ?
C89 C94 1.406(4) . ?
C89 C90 1.414(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C77 C82 1.408(4) . ?
C77 C78 1.411(4) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C83 1.523(4) . ?
C1 H1 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.377(5) . ?
C57 C56 1.392(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C36 1.534(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.377(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C7 C8 1.523(4) . ?
C7 C6 1.398(4) . ?
C26 H26 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C86 1.513(5) . ?
C69 C68 1.390(4) . ?
C69 C70 1.526(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.535(4) . ?
C79 H79 0.9500 . ?
C79 C78 1.394(4) . ?
C95 H95 1.0000 . ?
C95 C94 1.523(4) . ?
C95 C97 1.521(5) . ?
C95 C96 1.532(4) . ?
C27 C32 1.402(4) . ?
C27 C28 1.418(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(4) . ?
C66 C65 1.393(4) . ?
C82 C83 1.520(4) . ?
C82 C81 1.397(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C8 1.532(4) . ?
C78 C86 1.523(4) . ?
C36 H36 1.0000 . ?
C36 C28 1.520(4) . ?
C36 C38 1.539(4) . ?
C94 C93 1.395(4) . ?
C93 H93 0.9500 . ?
C19 C20 1.515(4) . ?
C23 H23 1.0000 . ?
C23 C15 1.515(4) . ?
C23 C24 1.527(4) . ?
C39 C40 1.421(4) . ?
C68 H68 0.9500 . ?
C68 C67 1.375(4) . ?
C20 H20 1.0000 . ?
C98 H98 1.0000 . ?
C98 C90 1.518(4) . ?
C98 C100 1.525(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.370(4) . ?
C67 H67 0.9500 . ?
C83 H83 1.0000 . ?
C83 C84 1.529(5) . ?
C11 H11 1.0000 . ?
C11 C3 1.517(4) . ?
C11 C12 1.518(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(4) . ?
C54 C53 1.395(4) . ?
C81 H81 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.541(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(5) . ?
C29 C28 1.399(4) . ?
C55 H55 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C70 1.519(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(5) . ?
C53 C61 1.521(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C45 1.539(4) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.387(4) . ?
C30 H30 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C61 H61 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C40 1.385(4) . ?
C17 H17 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.519(4) . ?
C6 H6 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C86 H86 1.0000 . ?
C86 C88 1.489(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C45 H45 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C70 H70 1.0000 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C40 C48 1.518(4) . ?
C48 H48 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.5053 . ?
C1B C1C 1.3926 . ?
C1B C1G 1.3947 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3775 . ?
C1D H1D 0.9500 . ?
C1D C1E 1.3895 . ?
C1E H1E 0.9500 . ?
C1E C1F 1.3809 . ?
C1F H1F 0.9500 . ?
C1F C1G 1.3810 . ?
C1G H1G 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
P4 Sm1 P2 58.714(19) . . ?
P4 Sm1 P3 41.20(2) . . ?
P4 Sm1 P1 41.15(2) . . ?
P3 Sm1 P2 40.199(19) . . ?
P1 Sm1 P2 40.08(2) . . ?
P1 Sm1 P3 58.984(19) . . ?
N2 Sm1 P4 128.30(5) . . ?
N2 Sm1 P2 102.94(5) . . ?
N2 Sm1 P3 143.06(5) . . ?
N2 Sm1 P1 92.01(5) . . ?
N2 Sm1 N4 110.75(7) . . ?
N2 Sm1 N1 56.28(7) . . ?
N2 Sm1 N3 106.57(7) . . ?
N4 Sm1 P4 113.03(5) . . ?
N4 Sm1 P2 137.41(5) . . ?
N4 Sm1 P3 103.47(5) . . ?
N4 Sm1 P1 154.17(5) . . ?
N1 Sm1 P4 89.75(5) . . ?
N1 Sm1 P2 120.25(5) . . ?
N1 Sm1 P3 130.75(5) . . ?
N1 Sm1 P1 81.95(5) . . ?
N1 Sm1 N4 100.23(7) . . ?
N3 Sm1 P4 119.98(5) . . ?
N3 Sm1 P2 89.96(5) . . ?
N3 Sm1 P3 80.97(5) . . ?
N3 Sm1 P1 129.90(5) . . ?
N3 Sm1 N4 56.33(7) . . ?
N3 Sm1 N1 146.71(7) . . ?
P4 Sm2 P2 58.555(19) . . ?
P4 Sm2 P1 40.50(2) . . ?
P2 Sm2 P1 40.13(2) . . ?
P3 Sm2 P4 40.84(2) . . ?
P3 Sm2 P2 40.526(19) . . ?
P3 Sm2 P1 58.667(18) . . ?
N8 Sm2 P4 132.37(5) . . ?
N8 Sm2 P2 93.26(5) . . ?
N8 Sm2 P3 92.25(5) . . ?
N8 Sm2 P1 132.90(5) . . ?
N6 Sm2 P4 95.51(5) . . ?
N6 Sm2 P2 150.08(5) . . ?
N6 Sm2 P3 110.34(5) . . ?
N6 Sm2 P1 128.20(5) . . ?
N6 Sm2 N8 95.02(7) . . ?
N6 Sm2 N5 56.83(7) . . ?
N7 Sm2 P4 153.66(5) . . ?
N7 Sm2 P2 99.41(5) . . ?
N7 Sm2 P3 130.99(5) . . ?
N7 Sm2 P1 113.54(5) . . ?
N7 Sm2 N8 56.33(7) . . ?
N7 Sm2 N6 109.11(7) . . ?
N7 Sm2 N5 103.29(7) . . ?
N5 Sm2 P4 82.08(5) . . ?
N5 Sm2 P2 125.50(5) . . ?
N5 Sm2 P3 122.29(5) . . ?
N5 Sm2 P1 85.38(5) . . ?
N5 Sm2 N8 140.17(7) . . ?
Sm1 P4 Sm2 123.49(2) . . ?
P3 P4 Sm1 70.88(3) . . ?
P3 P4 Sm2 69.44(3) . . ?
P1 P4 Sm1 70.83(3) . . ?
P1 P4 Sm2 70.56(3) . . ?
P1 P4 P3 89.89(4) . . ?
Sm2 P2 Sm1 119.23(2) . . ?
P3 P2 Sm1 68.50(3) . . ?
P3 P2 Sm2 69.23(3) . . ?
P1 P2 Sm1 68.48(3) . . ?
P1 P2 Sm2 70.39(3) . . ?
P1 P2 P3 90.55(4) . . ?
Sm2 P3 Sm1 121.67(2) . . ?
P4 P3 Sm1 67.92(3) . . ?
P4 P3 Sm2 69.73(3) . . ?
P2 P3 Sm1 71.30(3) . . ?
P2 P3 Sm2 70.24(3) . . ?
P2 P3 P4 89.65(4) . . ?
Sm1 P1 Sm2 120.52(2) . . ?
P4 P1 Sm1 68.02(3) . . ?
P4 P1 Sm2 68.94(3) . . ?
P2 P1 Sm1 71.44(3) . . ?
P2 P1 Sm2 69.48(3) . . ?
P2 P1 P4 89.92(4) . . ?
C89 N8 Sm2 147.95(16) . . ?
C76 N8 Sm2 91.08(15) . . ?
C76 N8 C89 120.3(2) . . ?
C51 N6 Sm2 91.93(14) . . ?
C51 N6 C64 118.1(2) . . ?
C64 N6 Sm2 149.65(16) . . ?
C77 N7 Sm2 147.30(16) . . ?
C76 N7 Sm2 93.16(16) . . ?
C76 N7 C77 119.5(2) . . ?
C14 N2 Sm1 145.87(16) . . ?
C1 N2 Sm1 93.64(14) . . ?
C1 N2 C14 120.5(2) . . ?
C26 N4 Sm1 91.21(15) . . ?
C26 N4 C27 116.6(2) . . ?
C27 N4 Sm1 150.30(17) . . ?
C2 N1 Sm1 147.72(15) . . ?
C1 N1 Sm1 91.54(15) . . ?
C1 N1 C2 120.0(2) . . ?
C52 N5 Sm2 147.99(15) . . ?
C51 N5 Sm2 91.10(14) . . ?
C51 N5 C52 118.1(2) . . ?
C26 N3 Sm1 91.82(15) . . ?
C26 N3 C39 117.9(2) . . ?
C39 N3 Sm1 146.95(17) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C59 C58 H58 107.7 . . ?
C59 C58 C60 109.0(2) . . ?
C60 C58 H58 107.7 . . ?
C57 C58 H58 107.7 . . ?
C57 C58 C59 110.6(2) . . ?
C57 C58 C60 113.8(2) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C75 C73 H73 106.9 . . ?
C65 C73 H73 106.9 . . ?
C65 C73 C75 114.2(2) . . ?
C74 C73 H73 106.9 . . ?
C74 C73 C75 111.1(3) . . ?
C74 C73 C65 110.5(3) . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C19 C14 N2 118.5(2) . . ?
C19 C14 C15 120.7(2) . . ?
C15 C14 N2 120.7(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C52 N5 118.0(2) . . ?
C53 C52 N5 121.6(2) . . ?
C53 C52 C57 120.3(2) . . ?
C34 C33 H33 107.7 . . ?
C32 C33 H33 107.7 . . ?
C32 C33 C34 109.9(3) . . ?
C32 C33 C35 112.3(3) . . ?
C35 C33 H33 107.7 . . ?
C35 C33 C34 111.5(3) . . ?
N6 C51 H51 120.1 . . ?
N5 C51 N6 119.9(2) . . ?
N5 C51 H51 120.1 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C7 C2 N1 121.3(2) . . ?
C7 C2 C3 120.6(2) . . ?
C3 C2 N1 118.1(2) . . ?
C92 C91 H91 119.3 . . ?
C92 C91 C90 121.5(3) . . ?
C90 C91 H91 119.3 . . ?
C39 C44 C45 124.2(2) . . ?
C43 C44 C39 117.9(2) . . ?
C43 C44 C45 117.9(2) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C81 C80 C79 119.6(3) . . ?
C69 C64 N6 121.7(2) . . ?
C65 C64 N6 118.3(2) . . ?
C65 C64 C69 120.0(2) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
C94 C89 N8 119.7(2) . . ?
C94 C89 C90 120.8(2) . . ?
C90 C89 N8 119.4(2) . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C82 C77 N7 119.5(2) . . ?
C82 C77 C78 120.6(2) . . ?
C78 C77 N7 119.8(2) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
N2 C1 H1 120.7 . . ?
N1 C1 N2 118.5(2) . . ?
N1 C1 H1 120.7 . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.2(3) . . ?
C93 C92 H92 119.9 . . ?
C52 C57 C58 121.5(2) . . ?
C56 C57 C58 120.0(2) . . ?
C56 C57 C52 118.4(2) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
C57 C56 H56 119.2 . . ?
C55 C56 C57 121.6(3) . . ?
C55 C56 H56 119.2 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N8 C76 N7 119.4(2) . . ?
N8 C76 H76 120.3 . . ?
N7 C76 H76 120.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C7 C8 123.5(2) . . ?
C6 C7 C2 118.3(3) . . ?
C6 C7 C8 118.1(3) . . ?
N4 C26 N3 120.3(2) . . ?
N4 C26 H26 119.9 . . ?
N3 C26 H26 119.9 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
C64 C69 C70 123.3(2) . . ?
C68 C69 C64 118.4(3) . . ?
C68 C69 C70 118.2(2) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
C80 C79 H79 119.3 . . ?
C80 C79 C78 121.4(3) . . ?
C78 C79 H79 119.3 . . ?
C94 C95 H95 107.7 . . ?
C94 C95 C96 114.6(3) . . ?
C97 C95 H95 107.7 . . ?
C97 C95 C94 109.7(3) . . ?
C97 C95 C96 109.1(3) . . ?
C96 C95 H95 107.7 . . ?
C32 C27 N4 118.5(2) . . ?
C32 C27 C28 121.1(3) . . ?
C28 C27 N4 120.3(2) . . ?
C67 C66 H66 119.4 . . ?
C67 C66 C65 121.2(3) . . ?
C65 C66 H66 119.4 . . ?
C77 C82 C83 121.9(2) . . ?
C81 C82 C77 118.4(3) . . ?
C81 C82 C83 119.6(2) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
C77 C78 C86 122.3(2) . . ?
C79 C78 C77 118.4(2) . . ?
C79 C78 C86 119.3(2) . . ?
C37 C36 H36 108.0 . . ?
C37 C36 C38 107.7(3) . . ?
C28 C36 C37 111.8(3) . . ?
C28 C36 H36 108.0 . . ?
C28 C36 C38 113.1(3) . . ?
C38 C36 H36 108.0 . . ?
C89 C94 C95 120.9(2) . . ?
C93 C94 C89 118.4(3) . . ?
C93 C94 C95 120.5(3) . . ?
C92 C93 C94 121.1(3) . . ?
C92 C93 H93 119.4 . . ?
C94 C93 H93 119.4 . . ?
C18 C19 C14 118.5(3) . . ?
C18 C19 C20 120.3(3) . . ?
C14 C19 C20 121.0(2) . . ?
C25 C23 H23 107.6 . . ?
C25 C23 C24 109.8(3) . . ?
C15 C23 C25 111.4(3) . . ?
C15 C23 H23 107.6 . . ?
C15 C23 C24 112.6(3) . . ?
C24 C23 H23 107.6 . . ?
N3 C39 C40 117.9(2) . . ?
C44 C39 N3 122.1(2) . . ?
C44 C39 C40 120.0(2) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 C69 121.8(3) . . ?
C67 C68 H68 119.1 . . ?
C22 C20 H20 107.9 . . ?
C21 C20 C22 109.9(3) . . ?
C21 C20 H20 107.9 . . ?
C19 C20 C22 113.8(3) . . ?
C19 C20 C21 109.3(2) . . ?
C19 C20 H20 107.9 . . ?
C99 C98 H98 107.1 . . ?
C99 C98 C90 113.1(3) . . ?
C99 C98 C100 110.7(3) . . ?
C90 C98 H98 107.1 . . ?
C90 C98 C100 111.5(3) . . ?
C100 C98 H98 107.1 . . ?
C44 C43 H43 118.9 . . ?
C42 C43 C44 122.2(2) . . ?
C42 C43 H43 118.9 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.5(3) . . ?
C68 C67 H67 120.2 . . ?
C85 C83 H83 108.2 . . ?
C85 C83 C84 110.2(3) . . ?
C82 C83 C85 112.9(2) . . ?
C82 C83 H83 108.2 . . ?
C82 C83 C84 109.1(3) . . ?
C84 C83 H83 108.2 . . ?
C13 C11 H11 107.6 . . ?
C3 C11 C13 113.9(3) . . ?
C3 C11 H11 107.6 . . ?
C3 C11 C12 111.0(3) . . ?
C12 C11 C13 108.9(3) . . ?
C12 C11 H11 107.6 . . ?
C55 C54 H54 119.1 . . ?
C55 C54 C53 121.9(3) . . ?
C53 C54 H54 119.1 . . ?
C80 C81 C82 121.6(3) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
C7 C8 C10 113.4(2) . . ?
C7 C8 H8 108.0 . . ?
C7 C8 C9 109.9(2) . . ?
C10 C8 H8 108.0 . . ?
C10 C8 C9 109.5(2) . . ?
C9 C8 H8 108.0 . . ?
C30 C29 H29 119.1 . . ?
C30 C29 C28 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C56 C55 C54 119.5(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
C91 C90 C89 117.8(3) . . ?
C91 C90 C98 120.4(3) . . ?
C89 C90 C98 121.8(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C52 C53 C61 124.5(2) . . ?
C54 C53 C52 118.1(2) . . ?
C54 C53 C61 117.4(2) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
C64 C65 C73 120.9(2) . . ?
C66 C65 C73 120.3(2) . . ?
C66 C65 C64 118.8(2) . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C43 C42 H42 120.2 . . ?
C43 C42 C41 119.5(3) . . ?
C41 C42 H42 120.2 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C32 C33 118.8(3) . . ?
C27 C32 C31 118.3(3) . . ?
C27 C32 C33 122.8(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 C11 120.4(3) . . ?
C2 C3 C11 120.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C63 C61 H61 107.9 . . ?
C62 C61 C63 110.3(2) . . ?
C62 C61 H61 107.9 . . ?
C53 C61 C63 111.5(2) . . ?
C53 C61 C62 111.2(2) . . ?
C53 C61 H61 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.4(3) . . ?
C40 C41 H41 119.3 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C23 119.0(3) . . ?
C14 C15 C23 123.0(2) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C86 C78 111.3(3) . . ?
C87 C86 H86 107.3 . . ?
C78 C86 H86 107.3 . . ?
C88 C86 C87 110.0(4) . . ?
C88 C86 C78 113.2(3) . . ?
C88 C86 H86 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C46 C45 C47 109.4(2) . . ?
C46 C45 H45 107.9 . . ?
C44 C45 C46 112.3(3) . . ?
C44 C45 C47 111.2(2) . . ?
C44 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C72 C70 H70 107.9 . . ?
C69 C70 C72 109.2(2) . . ?
C69 C70 H70 107.9 . . ?
C71 C70 C72 110.0(2) . . ?
C71 C70 C69 113.6(3) . . ?
C71 C70 H70 107.9 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C39 C40 C48 121.0(2) . . ?
C41 C40 C39 118.9(2) . . ?
C41 C40 C48 120.0(2) . . ?
C27 C28 C36 123.1(3) . . ?
C29 C28 C27 117.6(3) . . ?
C29 C28 C36 119.2(3) . . ?
C50 C48 H48 107.7 . . ?
C49 C48 C50 109.3(3) . . ?
C49 C48 H48 107.7 . . ?
C40 C48 C50 113.0(2) . . ?
C40 C48 C49 111.0(2) . . ?
C40 C48 H48 107.7 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1C C1B C1A 121.1 . . ?
C1C C1B C1G 117.9 . . ?
C1G C1B C1A 120.9 . . ?
C1B C1C H1C 119.2 . . ?
C1D C1C C1B 121.6 . . ?
C1D C1C H1C 119.2 . . ?
C1C C1D H1D 120.2 . . ?
C1C C1D C1E 119.6 . . ?
C1E C1D H1D 120.2 . . ?
C1D C1E H1E 120.2 . . ?
C1F C1E C1D 119.7 . . ?
C1F C1E H1E 120.2 . . ?
C1E C1F H1F 119.8 . . ?
C1E C1F C1G 120.5 . . ?
C1G C1F H1F 119.8 . . ?
C1B C1G H1G 119.6 . . ?
C1F C1G C1B 120.7 . . ?
C1F C1G H1G 119.6 . . ?

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
Sm1 N2 C14 C19 -74.2(4) . . . . ?
Sm1 N2 C14 C15 102.6(3) . . . . ?
Sm1 N2 C1 N1 1.6(2) . . . . ?
Sm1 N4 C26 N3 6.2(2) . . . . ?
Sm1 N4 C27 C32 51.7(5) . . . . ?
Sm1 N4 C27 C28 -129.0(3) . . . . ?
Sm1 N1 C2 C7 -101.2(3) . . . . ?
Sm1 N1 C2 C3 76.5(4) . . . . ?
Sm1 N1 C1 N2 -1.5(2) . . . . ?
Sm1 N3 C26 N4 -6.2(2) . . . . ?
Sm1 N3 C39 C44 -102.4(3) . . . . ?
Sm1 N3 C39 C40 76.1(3) . . . . ?
Sm2 N8 C89 C94 95.4(3) . . . . ?
Sm2 N8 C89 C90 -83.0(4) . . . . ?
Sm2 N8 C76 N7 -2.5(2) . . . . ?
Sm2 N6 C51 N5 5.2(2) . . . . ?
Sm2 N6 C64 C69 -137.7(3) . . . . ?
Sm2 N6 C64 C65 42.2(5) . . . . ?
Sm2 N7 C77 C82 -85.5(4) . . . . ?
Sm2 N7 C77 C78 91.2(3) . . . . ?
Sm2 N7 C76 N8 2.6(2) . . . . ?
Sm2 N5 C52 C57 74.9(4) . . . . ?
Sm2 N5 C52 C53 -104.3(3) . . . . ?
Sm2 N5 C51 N6 -5.2(2) . . . . ?
N8 C89 C94 C95 7.7(4) . . . . ?
N8 C89 C94 C93 -175.8(3) . . . . ?
N8 C89 C90 C91 175.5(2) . . . . ?
N8 C89 C90 C98 -5.2(4) . . . . ?
N6 C64 C69 C68 -174.3(2) . . . . ?
N6 C64 C69 C70 10.5(4) . . . . ?
N6 C64 C65 C73 -4.2(4) . . . . ?
N6 C64 C65 C66 174.2(2) . . . . ?
N7 C77 C82 C83 -10.9(4) . . . . ?
N7 C77 C82 C81 173.4(2) . . . . ?
N7 C77 C78 C79 -173.1(2) . . . . ?
N7 C77 C78 C86 8.7(4) . . . . ?
N2 C14 C19 C18 175.2(3) . . . . ?
N2 C14 C19 C20 -10.4(4) . . . . ?
N2 C14 C15 C16 -173.6(3) . . . . ?
N2 C14 C15 C23 5.6(4) . . . . ?
N4 C27 C32 C31 -177.5(3) . . . . ?
N4 C27 C32 C33 5.6(4) . . . . ?
N4 C27 C28 C36 -3.0(4) . . . . ?
N4 C27 C28 C29 179.0(3) . . . . ?
N1 C2 C7 C8 -5.2(4) . . . . ?
N1 C2 C7 C6 176.9(2) . . . . ?
N1 C2 C3 C4 -178.0(2) . . . . ?
N1 C2 C3 C11 5.8(4) . . . . ?
N5 C52 C57 C58 -4.7(4) . . . . ?
N5 C52 C57 C56 177.0(2) . . . . ?
N5 C52 C53 C54 -175.7(2) . . . . ?
N5 C52 C53 C61 7.6(4) . . . . ?
N3 C39 C40 C41 -178.8(2) . . . . ?
N3 C39 C40 C48 1.0(4) . . . . ?
C13 C11 C3 C4 24.3(4) . . . . ?
C13 C11 C3 C2 -159.5(3) . . . . ?
C58 C57 C56 C55 -178.5(3) . . . . ?
C18 C19 C20 C22 -33.5(4) . . . . ?
C18 C19 C20 C21 89.8(3) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C25 C23 C15 C16 78.8(3) . . . . ?
C25 C23 C15 C14 -100.4(3) . . . . ?
C99 C98 C90 C91 -47.6(4) . . . . ?
C99 C98 C90 C89 133.1(3) . . . . ?
C14 N2 C1 N1 -177.6(2) . . . . ?
C14 C19 C20 C22 152.1(3) . . . . ?
C14 C19 C20 C21 -84.6(3) . . . . ?
C59 C58 C57 C52 -89.9(3) . . . . ?
C59 C58 C57 C56 88.3(3) . . . . ?
C52 N5 C51 N6 -171.4(2) . . . . ?
C52 C57 C56 C55 -0.3(4) . . . . ?
C52 C53 C61 C63 -115.5(3) . . . . ?
C52 C53 C61 C62 120.9(3) . . . . ?
C51 N6 C64 C69 51.1(3) . . . . ?
C51 N6 C64 C65 -129.0(3) . . . . ?
C51 N5 C52 C57 -131.7(2) . . . . ?
C51 N5 C52 C53 49.1(3) . . . . ?
C2 N1 C1 N2 -174.3(2) . . . . ?
C2 C7 C8 C10 131.8(3) . . . . ?
C2 C7 C8 C9 -105.3(3) . . . . ?
C2 C7 C6 C5 1.3(4) . . . . ?
C91 C92 C93 C94 -0.4(5) . . . . ?
C44 C39 C40 C41 -0.2(4) . . . . ?
C44 C39 C40 C48 179.6(2) . . . . ?
C44 C43 C42 C41 1.5(4) . . . . ?
C80 C79 C78 C77 -0.7(4) . . . . ?
C80 C79 C78 C86 177.6(3) . . . . ?
C64 N6 C51 N5 -179.2(2) . . . . ?
C64 C69 C68 C67 -1.5(4) . . . . ?
C64 C69 C70 C72 119.6(3) . . . . ?
C64 C69 C70 C71 -117.2(3) . . . . ?
C89 N8 C76 N7 -175.6(2) . . . . ?
C89 C94 C93 C92 -1.0(5) . . . . ?
C60 C58 C57 C52 147.1(2) . . . . ?
C60 C58 C57 C56 -34.7(4) . . . . ?
C77 N7 C76 N8 -178.1(2) . . . . ?
C77 C82 C83 C85 134.1(3) . . . . ?
C77 C82 C83 C84 -103.1(3) . . . . ?
C77 C82 C81 C80 0.0(4) . . . . ?
C77 C78 C86 C87 126.9(4) . . . . ?
C77 C78 C86 C88 -108.6(4) . . . . ?
C1 N2 C14 C19 104.4(3) . . . . ?
C1 N2 C14 C15 -78.8(3) . . . . ?
C1 N1 C2 C7 65.2(3) . . . . ?
C1 N1 C2 C3 -117.1(3) . . . . ?
C92 C91 C90 C89 1.5(4) . . . . ?
C92 C91 C90 C98 -177.8(3) . . . . ?
C57 C52 C53 C54 5.1(4) . . . . ?
C57 C52 C53 C61 -171.6(2) . . . . ?
C57 C56 C55 C54 2.8(4) . . . . ?
C37 C36 C28 C27 -97.6(3) . . . . ?
C37 C36 C28 C29 80.4(4) . . . . ?
C75 C73 C65 C64 -143.2(3) . . . . ?
C75 C73 C65 C66 38.4(4) . . . . ?
C76 N8 C89 C94 -97.7(3) . . . . ?
C76 N8 C89 C90 83.9(3) . . . . ?
C76 N7 C77 C82 95.8(3) . . . . ?
C76 N7 C77 C78 -87.6(3) . . . . ?
C34 C33 C32 C31 -55.4(4) . . . . ?
C34 C33 C32 C27 121.4(3) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C7 C2 C3 C11 -176.5(3) . . . . ?
C26 N4 C27 C32 -106.1(3) . . . . ?
C26 N4 C27 C28 73.2(3) . . . . ?
C26 N3 C39 C44 49.0(3) . . . . ?
C26 N3 C39 C40 -132.4(2) . . . . ?
C69 C64 C65 C73 175.7(3) . . . . ?
C69 C64 C65 C66 -5.9(4) . . . . ?
C69 C68 C67 C66 -2.8(5) . . . . ?
C79 C80 C81 C82 2.8(5) . . . . ?
C79 C78 C86 C87 -51.3(4) . . . . ?
C79 C78 C86 C88 73.2(4) . . . . ?
C95 C94 C93 C92 175.6(3) . . . . ?
C27 N4 C26 N3 175.4(2) . . . . ?
C82 C77 C78 C79 3.5(4) . . . . ?
C82 C77 C78 C86 -174.7(2) . . . . ?
C78 C77 C82 C83 172.5(3) . . . . ?
C78 C77 C82 C81 -3.2(4) . . . . ?
C94 C89 C90 C91 -2.8(4) . . . . ?
C94 C89 C90 C98 176.5(3) . . . . ?
C19 C18 C17 C16 2.0(5) . . . . ?
C19 C14 C15 C16 3.1(4) . . . . ?
C19 C14 C15 C23 -177.7(3) . . . . ?
C39 N3 C26 N4 -171.1(2) . . . . ?
C39 C44 C43 C42 -2.6(4) . . . . ?
C39 C44 C45 C46 126.5(3) . . . . ?
C39 C44 C45 C47 -110.6(3) . . . . ?
C39 C40 C48 C50 142.0(3) . . . . ?
C39 C40 C48 C49 -94.7(3) . . . . ?
C68 C69 C70 C72 -55.7(3) . . . . ?
C68 C69 C70 C71 67.6(3) . . . . ?
C43 C44 C39 N3 -179.5(2) . . . . ?
C43 C44 C39 C40 1.9(4) . . . . ?
C43 C44 C45 C46 -52.1(3) . . . . ?
C43 C44 C45 C47 70.8(3) . . . . ?
C43 C42 C41 C40 0.3(4) . . . . ?
C67 C66 C65 C73 180.0(3) . . . . ?
C67 C66 C65 C64 1.6(4) . . . . ?
C83 C82 C81 C80 -175.8(3) . . . . ?
C54 C53 C61 C63 67.8(3) . . . . ?
C54 C53 C61 C62 -55.7(3) . . . . ?
C81 C80 C79 C78 -2.5(5) . . . . ?
C81 C82 C83 C85 -50.2(4) . . . . ?
C81 C82 C83 C84 72.6(3) . . . . ?
C8 C7 C6 C5 -176.6(3) . . . . ?
C55 C54 C53 C52 -2.5(4) . . . . ?
C55 C54 C53 C61 174.4(2) . . . . ?
C90 C91 C92 C93 0.1(5) . . . . ?
C90 C89 C94 C95 -174.0(3) . . . . ?
C90 C89 C94 C93 2.6(4) . . . . ?
C5 C4 C3 C2 0.6(5) . . . . ?
C5 C4 C3 C11 176.9(3) . . . . ?
C53 C52 C57 C58 174.5(2) . . . . ?
C53 C52 C57 C56 -3.7(4) . . . . ?
C53 C54 C55 C56 -1.4(4) . . . . ?
C65 C64 C69 C68 5.8(4) . . . . ?
C65 C64 C69 C70 -169.5(3) . . . . ?
C65 C66 C67 C68 2.7(5) . . . . ?
C97 C95 C94 C89 85.9(3) . . . . ?
C97 C95 C94 C93 -90.6(3) . . . . ?
C42 C41 C40 C39 -1.0(4) . . . . ?
C42 C41 C40 C48 179.3(3) . . . . ?
C30 C31 C32 C33 175.2(3) . . . . ?
C30 C31 C32 C27 -1.8(5) . . . . ?
C30 C29 C28 C27 -1.2(5) . . . . ?
C30 C29 C28 C36 -179.3(3) . . . . ?
C32 C31 C30 C29 -1.1(5) . . . . ?
C32 C27 C28 C36 176.3(3) . . . . ?
C32 C27 C28 C29 -1.7(4) . . . . ?
C96 C95 C94 C89 -151.0(3) . . . . ?
C96 C95 C94 C93 32.5(4) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C3 C2 C7 C8 177.1(2) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
C12 C11 C3 C4 -99.0(3) . . . . ?
C12 C11 C3 C2 77.2(4) . . . . ?
C35 C33 C32 C31 69.3(3) . . . . ?
C35 C33 C32 C27 -113.9(3) . . . . ?
C74 C73 C65 C64 90.7(3) . . . . ?
C74 C73 C65 C66 -87.7(3) . . . . ?
C41 C40 C48 C50 -38.3(4) . . . . ?
C41 C40 C48 C49 85.0(3) . . . . ?
C17 C16 C15 C14 -2.2(5) . . . . ?
C17 C16 C15 C23 178.6(3) . . . . ?
C17 C18 C19 C14 -1.0(5) . . . . ?
C17 C18 C19 C20 -175.5(3) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C15 C14 C19 C18 -1.6(4) . . . . ?
C15 C14 C19 C20 172.9(3) . . . . ?
C6 C7 C8 C10 -50.4(3) . . . . ?
C6 C7 C8 C9 72.5(3) . . . . ?
C24 C23 C15 C16 -45.1(4) . . . . ?
C24 C23 C15 C14 135.7(3) . . . . ?
C45 C44 C39 N3 1.8(4) . . . . ?
C45 C44 C39 C40 -176.7(2) . . . . ?
C45 C44 C43 C42 176.1(3) . . . . ?
C70 C69 C68 C67 174.1(3) . . . . ?
C100 C98 C90 C91 77.8(4) . . . . ?
C100 C98 C90 C89 -101.4(4) . . . . ?
C28 C27 C32 C31 3.2(4) . . . . ?
C28 C27 C32 C33 -173.7(3) . . . . ?
C28 C29 C30 C31 2.6(5) . . . . ?
C38 C36 C28 C27 140.6(3) . . . . ?
C38 C36 C28 C29 -41.4(4) . . . . ?
C1A C1B C1C C1D -179.6 . . . . ?
C1A C1B C1G C1F 179.8 . . . . ?
C1B C1C C1D C1E 0.0 . . . . ?
C1C C1B C1G C1F 0.2 . . . . ?
C1C C1D C1E C1F -0.2 . . . . ?
C1D C1E C1F C1G 0.4 . . . . ?
C1E C1F C1G C1B -0.4 . . . . ?
C1G C1B C1C C1D 0.0 . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_csp194
_database_code_depnum_ccdc_archive 'CCDC 1818427'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H78 As N4 O S2 Sm'
_chemical_formula_sum            'C54 H78 As N4 O S2 Sm'
_chemical_formula_weight         1088.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.6528(8)
_cell_length_b                   17.1717(7)
_cell_length_c                   21.7016(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.826(4)
_cell_angle_gamma                90
_cell_volume                     5421.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    10845
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      25.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed & XShape'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21499
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.378
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         1.516
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5508
_reflns_number_total             9801
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & X-SHAPE, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0050P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C45(H45), C21(H21), C24(H24), C36(H36), C9(H9), C33(H33), C48(H48), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C5(H5), C30(H30), C43(H43), C42(H42), C41(H41), C18(H18),
 C31(H31), C7(H7), C6(H6), C1(H1), C29(H29), C2(H2)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C34(H34A,H34B,H34C), C46(H46A,H46B,
 H46C), C49(H49A,H49B,H49C), C47(H47A,H47B,H47C), C11(H11A,H11B,H11C), C10(H10A,
 H10B,H10C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C35(H35A,H35B,
 H35C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.74431(2) 0.27284(2) 0.57501(2) 0.03274(6) Uani 1 1 d . . . . .
As1 As 0.67230(3) 0.22199(4) 0.70644(2) 0.03876(12) Uani 1 1 d . . . . .
S2 S 0.61041(9) 0.31367(8) 0.64311(7) 0.0462(3) Uani 1 1 d . . . . .
S1 S 0.81281(8) 0.20476(7) 0.68239(6) 0.0424(3) Uani 1 1 d . . . . .
O1 O 0.6440(2) 0.31719(19) 0.48271(16) 0.0432(9) Uani 1 1 d . . . . .
N3 N 0.8109(2) 0.4048(2) 0.57743(18) 0.0295(9) Uani 1 1 d . . . . .
N1 N 0.6558(2) 0.1501(2) 0.56551(17) 0.0266(8) Uani 1 1 d . . . . .
N4 N 0.8906(2) 0.3062(2) 0.53936(18) 0.0322(9) Uani 1 1 d . . . . .
N2 N 0.6147(2) 0.1303(2) 0.66560(18) 0.0307(9) Uani 1 1 d . . . . .
C27 C 0.8041(3) 0.4819(3) 0.6028(3) 0.0335(12) Uani 1 1 d . . . . .
C26 C 0.4296(4) 0.2273(4) 0.7525(3) 0.0753(18) Uani 1 1 d . . . . .
H26A H 0.3980 0.2037 0.7852 0.113 Uiso 1 1 calc GR . . . .
H26B H 0.3960 0.2739 0.7366 0.113 Uiso 1 1 calc GR . . . .
H26C H 0.4922 0.2419 0.7696 0.113 Uiso 1 1 calc GR . . . .
C16 C 0.6209(3) 0.0107(3) 0.7283(2) 0.0369(12) Uani 1 1 d . . . . .
C23 C 0.7852(4) 0.0048(4) 0.7737(3) 0.0690(19) Uani 1 1 d . . . . .
H23A H 0.7781 0.0572 0.7903 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.8483 -0.0021 0.7640 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.7720 -0.0339 0.8046 0.103 Uiso 1 1 calc GR . . . .
C45 C 1.0311(3) 0.2346(4) 0.6314(2) 0.0520(14) Uani 1 1 d . . . . .
H45 H 0.9691 0.2555 0.6374 0.062 Uiso 1 1 calc R . . . .
C34 C 0.7940(4) 0.4225(3) 0.7658(3) 0.0588(16) Uani 1 1 d . . . . .
H34A H 0.8076 0.4669 0.7937 0.088 Uiso 1 1 calc GR . . . .
H34B H 0.8088 0.3739 0.7886 0.088 Uiso 1 1 calc GR . . . .
H34C H 0.7287 0.4228 0.7497 0.088 Uiso 1 1 calc GR . . . .
C51 C 0.5797(3) 0.3816(3) 0.4865(3) 0.0464(14) Uani 1 1 d . . . . .
H51A H 0.6102 0.4253 0.5106 0.056 Uiso 1 1 calc R . . . .
H51B H 0.5263 0.3644 0.5071 0.056 Uiso 1 1 calc R . . . .
C19 C 0.4469(3) 0.0459(3) 0.7627(2) 0.0448(13) Uani 1 1 d . . . . .
H19 H 0.3884 0.0578 0.7752 0.054 Uiso 1 1 calc R . . . .
C46 C 1.0380(4) 0.1510(4) 0.6563(3) 0.0692(19) Uani 1 1 d . . . . .
H46A H 0.9949 0.1177 0.6302 0.104 Uiso 1 1 calc GR . . . .
H46B H 1.0226 0.1502 0.6990 0.104 Uiso 1 1 calc GR . . . .
H46C H 1.1007 0.1317 0.6555 0.104 Uiso 1 1 calc GR . . . .
C49 C 0.8811(3) 0.2737(4) 0.3570(2) 0.0689(16) Uani 1 1 d . . . . .
H49A H 0.9295 0.2531 0.3341 0.103 Uiso 1 1 calc GR . . . .
H49B H 0.8370 0.3034 0.3287 0.103 Uiso 1 1 calc GR . . . .
H49C H 0.8493 0.2305 0.3748 0.103 Uiso 1 1 calc GR . . . .
C39 C 0.9760(2) 0.2773(3) 0.5193(2) 0.0339(10) Uani 1 1 d . . . . .
C21 C 0.7184(3) -0.0058(3) 0.7149(3) 0.0429(13) Uani 1 1 d . . . . .
H21 H 0.7346 0.0328 0.6834 0.052 Uiso 1 1 calc R . . . .
C20 C 0.4852(3) 0.0963(3) 0.7229(2) 0.0382(13) Uani 1 1 d . . . . .
C17 C 0.5776(3) -0.0373(3) 0.7675(3) 0.0462(14) Uani 1 1 d . . . . .
H17 H 0.6080 -0.0834 0.7832 0.055 Uiso 1 1 calc R . . . .
C44 C 1.0412(3) 0.2378(3) 0.5628(2) 0.0410(12) Uani 1 1 d . . . . .
C24 C 0.4336(3) 0.1680(3) 0.6991(3) 0.0550(15) Uani 1 1 d . . . . .
H24 H 0.4683 0.1927 0.6673 0.066 Uiso 1 1 calc R . . . .
C3 C 0.6414(3) 0.1232(3) 0.5018(2) 0.0339(12) Uani 1 1 d . . . . .
C52 C 0.5485(4) 0.4070(3) 0.4203(3) 0.0533(16) Uani 1 1 d . . . . .
H52A H 0.5409 0.4642 0.4177 0.064 Uiso 1 1 calc R . . . .
H52B H 0.4897 0.3818 0.4043 0.064 Uiso 1 1 calc R . . . .
C4 C 0.7179(3) 0.0968(3) 0.4737(2) 0.0371(12) Uani 1 1 d . . . . .
C47 C 1.1043(3) 0.2864(4) 0.6685(3) 0.0691(18) Uani 1 1 d . . . . .
H47A H 1.1656 0.2652 0.6651 0.104 Uiso 1 1 calc GR . . . .
H47B H 1.0936 0.2873 0.7123 0.104 Uiso 1 1 calc GR . . . .
H47C H 1.1002 0.3394 0.6518 0.104 Uiso 1 1 calc GR . . . .
C36 C 0.7636(3) 0.5341(3) 0.4922(3) 0.0429(13) Uani 1 1 d . . . . .
H36 H 0.7482 0.4782 0.4832 0.051 Uiso 1 1 calc R . . . .
C53 C 0.6264(4) 0.3799(4) 0.3841(3) 0.0637(18) Uani 1 1 d . . . . .
H53A H 0.6037 0.3695 0.3401 0.076 Uiso 1 1 calc R . . . .
H53B H 0.6764 0.4189 0.3862 0.076 Uiso 1 1 calc R . . . .
C32 C 0.7759(3) 0.5438(3) 0.5616(2) 0.0328(12) Uani 1 1 d . . . . .
C5 C 0.7054(3) 0.0763(3) 0.4125(3) 0.0484(14) Uani 1 1 d . . . . .
H5 H 0.7565 0.0587 0.3931 0.058 Uiso 1 1 calc R . . . .
C9 C 0.8118(3) 0.0874(3) 0.5124(3) 0.0423(13) Uani 1 1 d . . . . .
H9 H 0.8212 0.1332 0.5409 0.051 Uiso 1 1 calc R . . . .
C30 C 0.7780(3) 0.6283(3) 0.6512(3) 0.0447(13) Uani 1 1 d . . . . .
H30 H 0.7686 0.6784 0.6679 0.054 Uiso 1 1 calc R . . . .
C28 C 0.8190(3) 0.4930(3) 0.6668(2) 0.0352(11) Uani 1 1 d . . . . .
C43 C 1.1181(3) 0.2051(3) 0.5411(3) 0.0493(15) Uani 1 1 d . . . . .
H43 H 1.1630 0.1798 0.5695 0.059 Uiso 1 1 calc R . . . .
C33 C 0.8520(3) 0.4283(3) 0.7117(2) 0.0432(13) Uani 1 1 d . . . . .
H33 H 0.8450 0.3781 0.6883 0.052 Uiso 1 1 calc R . . . .
C42 C 1.1303(3) 0.2087(3) 0.4798(3) 0.0538(16) Uani 1 1 d . . . . .
H42 H 1.1825 0.1845 0.4658 0.065 Uiso 1 1 calc R . . . .
C11 C 0.8926(3) 0.0850(4) 0.4735(3) 0.0560(17) Uani 1 1 d . . . . .
H11A H 0.8881 0.0381 0.4476 0.084 Uiso 1 1 calc GR . . . .
H11B H 0.9506 0.0842 0.5012 0.084 Uiso 1 1 calc GR . . . .
H11C H 0.8907 0.1313 0.4470 0.084 Uiso 1 1 calc GR . . . .
C48 C 0.9240(3) 0.3273(3) 0.4094(2) 0.0456(13) Uani 1 1 d . . . . .
H48 H 0.8731 0.3488 0.4312 0.055 Uiso 1 1 calc R . . . .
C40 C 0.9895(3) 0.2816(3) 0.4574(2) 0.0379(11) Uani 1 1 d . . . . .
C41 C 1.0666(3) 0.2477(2) 0.4369(3) 0.0447(14) Uani 1 1 d . . . . .
H41 H 1.0761 0.2508 0.3945 0.054 Uiso 1 1 calc R . . . .
C12 C 0.4691(3) 0.1579(3) 0.4961(2) 0.0383(12) Uani 1 1 d . . . . .
H12 H 0.4903 0.1819 0.5373 0.046 Uiso 1 1 calc R . . . .
C10 C 0.8147(3) 0.0143(3) 0.5524(3) 0.0517(15) Uani 1 1 d . . . . .
H10A H 0.7677 0.0180 0.5809 0.078 Uiso 1 1 calc GR . . . .
H10B H 0.8755 0.0095 0.5763 0.078 Uiso 1 1 calc GR . . . .
H10C H 0.8026 -0.0315 0.5258 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.4153(3) 0.2198(3) 0.4550(3) 0.0548(14) Uani 1 1 d . . . . .
H14A H 0.4569 0.2621 0.4466 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.3656 0.2406 0.4766 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.3894 0.1959 0.4158 0.082 Uiso 1 1 calc GR . . . .
C18 C 0.4912(4) -0.0201(3) 0.7845(3) 0.0478(14) Uani 1 1 d . . . . .
H18 H 0.4632 -0.0542 0.8111 0.057 Uiso 1 1 calc R . . . .
C8 C 0.5534(3) 0.1287(3) 0.4677(2) 0.0334(11) Uani 1 1 d . . . . .
C13 C 0.4043(3) 0.0908(3) 0.5063(3) 0.0521(15) Uani 1 1 d . . . . .
H13A H 0.3506 0.1109 0.5242 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.4364 0.0528 0.5349 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.3842 0.0655 0.4666 0.078 Uiso 1 1 calc GR . . . .
C37 C 0.6866(4) 0.5831(3) 0.4588(3) 0.0604(17) Uani 1 1 d . . . . .
H37A H 0.6299 0.5742 0.4776 0.091 Uiso 1 1 calc GR . . . .
H37B H 0.6770 0.5684 0.4149 0.091 Uiso 1 1 calc GR . . . .
H37C H 0.7032 0.6383 0.4625 0.091 Uiso 1 1 calc GR . . . .
C54 C 0.6584(3) 0.3055(3) 0.4179(3) 0.0530(14) Uani 1 1 d . . . . .
H54A H 0.6223 0.2604 0.4002 0.064 Uiso 1 1 calc R . . . .
H54B H 0.7242 0.2959 0.4144 0.064 Uiso 1 1 calc R . . . .
C31 C 0.7637(3) 0.6163(3) 0.5873(3) 0.0432(13) Uani 1 1 d . . . . .
H31 H 0.7453 0.6589 0.5607 0.052 Uiso 1 1 calc R . . . .
C38 C 0.8536(3) 0.5517(3) 0.4659(3) 0.0531(14) Uani 1 1 d . . . . .
H38A H 0.8674 0.6074 0.4704 0.080 Uiso 1 1 calc GR . . . .
H38B H 0.8475 0.5376 0.4219 0.080 Uiso 1 1 calc GR . . . .
H38C H 0.9035 0.5215 0.4886 0.080 Uiso 1 1 calc GR . . . .
C7 C 0.5448(3) 0.1050(3) 0.4052(3) 0.0433(13) Uani 1 1 d . . . . .
H7 H 0.4861 0.1060 0.3815 0.052 Uiso 1 1 calc R . . . .
C25 C 0.3372(3) 0.1484(4) 0.6679(3) 0.081(2) Uani 1 1 d . . . . .
H25A H 0.2986 0.1318 0.6994 0.121 Uiso 1 1 calc GR . . . .
H25B H 0.3410 0.1063 0.6379 0.121 Uiso 1 1 calc GR . . . .
H25C H 0.3101 0.1946 0.6464 0.121 Uiso 1 1 calc GR . . . .
C6 C 0.6191(4) 0.0805(3) 0.3780(3) 0.0498(15) Uani 1 1 d . . . . .
H6 H 0.6119 0.0664 0.3354 0.060 Uiso 1 1 calc R . . . .
C22 C 0.7284(4) -0.0871(3) 0.6887(3) 0.0619(17) Uani 1 1 d . . . . .
H22A H 0.7086 -0.1258 0.7176 0.093 Uiso 1 1 calc GR . . . .
H22B H 0.7929 -0.0965 0.6831 0.093 Uiso 1 1 calc GR . . . .
H22C H 0.6903 -0.0916 0.6486 0.093 Uiso 1 1 calc GR . . . .
C1 C 0.6160(3) 0.1111(3) 0.6051(2) 0.0351(12) Uani 1 1 d . . . . .
H1 H 0.5847 0.0649 0.5908 0.042 Uiso 1 1 calc R . . . .
C35 C 0.9529(3) 0.4377(4) 0.7351(3) 0.0711(19) Uani 1 1 d . . . . .
H35A H 0.9892 0.4345 0.7000 0.107 Uiso 1 1 calc GR . . . .
H35B H 0.9718 0.3961 0.7648 0.107 Uiso 1 1 calc GR . . . .
H35C H 0.9629 0.4884 0.7554 0.107 Uiso 1 1 calc GR . . . .
C29 C 0.8055(3) 0.5674(3) 0.6898(3) 0.0433(13) Uani 1 1 d . . . . .
H29 H 0.8156 0.5761 0.7333 0.052 Uiso 1 1 calc R . . . .
C50 C 0.9720(4) 0.3948(4) 0.3828(3) 0.0663(18) Uani 1 1 d . . . . .
H50A H 0.9989 0.4286 0.4165 0.099 Uiso 1 1 calc GR . . . .
H50B H 0.9275 0.4246 0.3548 0.099 Uiso 1 1 calc GR . . . .
H50C H 1.0207 0.3752 0.3597 0.099 Uiso 1 1 calc GR . . . .
C15 C 0.5728(3) 0.0775(3) 0.7060(2) 0.0314(11) Uani 1 1 d . . . . .
C2 C 0.8893(3) 0.3787(3) 0.5607(2) 0.0329(11) Uani 1 1 d . . . . .
H2 H 0.9427 0.4106 0.5637 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 S2 2.6859(14) . ?
Sm1 S1 2.6922(13) . ?
Sm1 O1 2.460(3) . ?
Sm1 N3 2.466(4) . ?
Sm1 N1 2.471(3) . ?
Sm1 N4 2.433(4) . ?
As1 S2 2.2120(15) . ?
As1 S1 2.2031(14) . ?
As1 N2 1.950(4) . ?
O1 C51 1.462(6) . ?
O1 C54 1.460(6) . ?
N3 C27 1.440(5) . ?
N3 C2 1.325(5) . ?
N1 C3 1.449(6) . ?
N1 C1 1.283(6) . ?
N4 C39 1.459(5) . ?
N4 C2 1.329(5) . ?
N2 C1 1.355(6) . ?
N2 C15 1.447(6) . ?
C27 C32 1.419(6) . ?
C27 C28 1.394(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.549(8) . ?
C16 C21 1.518(7) . ?
C16 C17 1.392(7) . ?
C16 C15 1.402(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.523(7) . ?
C45 H45 1.0000 . ?
C45 C46 1.533(8) . ?
C45 C44 1.514(7) . ?
C45 C47 1.543(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C33 1.532(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.519(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(7) . ?
C19 C18 1.363(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.539(7) . ?
C39 C44 1.432(6) . ?
C39 C40 1.383(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.522(7) . ?
C20 C24 1.505(7) . ?
C20 C15 1.413(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(7) . ?
C44 C43 1.391(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.530(7) . ?
C3 C4 1.413(7) . ?
C3 C8 1.410(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.532(8) . ?
C4 C5 1.366(7) . ?
C4 C9 1.533(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C32 1.503(7) . ?
C36 C37 1.520(6) . ?
C36 C38 1.528(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.518(7) . ?
C32 C31 1.385(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(7) . ?
C9 H9 1.0000 . ?
C9 C11 1.533(7) . ?
C9 C10 1.523(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(8) . ?
C30 C29 1.371(7) . ?
C28 C33 1.517(7) . ?
C28 C29 1.394(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.366(8) . ?
C33 H33 1.0000 . ?
C33 C35 1.513(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.406(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C40 1.545(6) . ?
C48 C50 1.506(7) . ?
C40 C41 1.390(6) . ?
C41 H41 0.9500 . ?
C12 H12 1.0000 . ?
C12 C14 1.542(7) . ?
C12 C8 1.529(6) . ?
C12 C13 1.526(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18 0.9500 . ?
C8 C7 1.408(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C31 H31 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.364(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C6 H6 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1 H1 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 H29 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C2 H2 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
S2 Sm1 S1 81.88(4) . . ?
O1 Sm1 S2 87.85(9) . . ?
O1 Sm1 S1 164.66(8) . . ?
O1 Sm1 N3 85.94(11) . . ?
O1 Sm1 N1 86.52(11) . . ?
N3 Sm1 S2 93.52(9) . . ?
N3 Sm1 S1 105.95(9) . . ?
N3 Sm1 N1 171.29(11) . . ?
N1 Sm1 S2 81.84(9) . . ?
N1 Sm1 S1 80.79(9) . . ?
N4 Sm1 S2 147.41(9) . . ?
N4 Sm1 S1 97.21(9) . . ?
N4 Sm1 O1 97.57(12) . . ?
N4 Sm1 N3 55.17(12) . . ?
N4 Sm1 N1 130.40(12) . . ?
S1 As1 S2 105.91(5) . . ?
N2 As1 S2 99.74(12) . . ?
N2 As1 S1 98.65(11) . . ?
As1 S2 Sm1 83.32(4) . . ?
As1 S1 Sm1 83.34(4) . . ?
C51 O1 Sm1 121.0(3) . . ?
C54 O1 Sm1 126.9(3) . . ?
C54 O1 C51 109.0(4) . . ?
C27 N3 Sm1 143.8(3) . . ?
C2 N3 Sm1 92.1(3) . . ?
C2 N3 C27 121.2(3) . . ?
C3 N1 Sm1 111.5(3) . . ?
C1 N1 Sm1 131.7(3) . . ?
C1 N1 C3 116.5(4) . . ?
C39 N4 Sm1 146.5(3) . . ?
C2 N4 Sm1 93.5(3) . . ?
C2 N4 C39 118.1(4) . . ?
C1 N2 As1 125.5(3) . . ?
C1 N2 C15 119.4(4) . . ?
C15 N2 As1 115.0(3) . . ?
C32 C27 N3 118.4(5) . . ?
C28 C27 N3 119.8(4) . . ?
C28 C27 C32 121.7(4) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C17 C16 C21 121.0(4) . . ?
C17 C16 C15 116.7(4) . . ?
C15 C16 C21 122.2(4) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C46 C45 H45 108.2 . . ?
C46 C45 C47 110.1(4) . . ?
C44 C45 H45 108.2 . . ?
C44 C45 C46 111.7(5) . . ?
C44 C45 C47 110.5(4) . . ?
C47 C45 H45 108.2 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
O1 C51 H51A 110.4 . . ?
O1 C51 H51B 110.4 . . ?
O1 C51 C52 106.6(5) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
C44 C39 N4 119.6(4) . . ?
C40 C39 N4 119.9(4) . . ?
C40 C39 C44 120.2(4) . . ?
C16 C21 C23 110.0(5) . . ?
C16 C21 H21 108.2 . . ?
C16 C21 C22 112.2(4) . . ?
C23 C21 H21 108.2 . . ?
C22 C21 C23 110.0(4) . . ?
C22 C21 H21 108.2 . . ?
C19 C20 C24 119.9(5) . . ?
C19 C20 C15 117.8(5) . . ?
C15 C20 C24 122.2(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(5) . . ?
C18 C17 H17 119.0 . . ?
C39 C44 C45 122.0(4) . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 C39 118.2(5) . . ?
C26 C24 H24 107.9 . . ?
C20 C24 C26 110.1(5) . . ?
C20 C24 H24 107.9 . . ?
C20 C24 C25 111.9(5) . . ?
C25 C24 C26 111.1(4) . . ?
C25 C24 H24 107.9 . . ?
C4 C3 N1 118.7(4) . . ?
C8 C3 N1 120.0(4) . . ?
C8 C3 C4 121.2(5) . . ?
C51 C52 H52A 111.0 . . ?
C51 C52 H52B 111.0 . . ?
C51 C52 C53 103.9(4) . . ?
H52A C52 H52B 109.0 . . ?
C53 C52 H52A 111.0 . . ?
C53 C52 H52B 111.0 . . ?
C3 C4 C9 120.4(5) . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 C9 120.8(4) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C32 C36 H36 107.5 . . ?
C32 C36 C37 114.2(4) . . ?
C32 C36 C38 110.3(4) . . ?
C37 C36 H36 107.5 . . ?
C37 C36 C38 109.7(5) . . ?
C38 C36 H36 107.5 . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
H53A C53 H53B 109.2 . . ?
C54 C53 C52 102.4(5) . . ?
C54 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
C27 C32 C36 122.7(4) . . ?
C31 C32 C27 117.5(5) . . ?
C31 C32 C36 119.7(4) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C9 H9 107.6 . . ?
C11 C9 C4 113.8(5) . . ?
C11 C9 H9 107.6 . . ?
C10 C9 C4 111.2(4) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 108.8(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(5) . . ?
C27 C28 C33 122.7(4) . . ?
C29 C28 C27 118.0(5) . . ?
C29 C28 C33 119.3(5) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 C44 121.1(5) . . ?
C42 C43 H43 119.4 . . ?
C34 C33 H33 107.4 . . ?
C28 C33 C34 112.1(4) . . ?
C28 C33 H33 107.4 . . ?
C35 C33 C34 111.0(5) . . ?
C35 C33 C28 111.2(4) . . ?
C35 C33 H33 107.4 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.8(5) . . ?
C41 C42 H42 119.6 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C49 C48 H48 107.9 . . ?
C49 C48 C40 111.2(5) . . ?
C40 C48 H48 107.9 . . ?
C50 C48 C49 110.2(5) . . ?
C50 C48 H48 107.9 . . ?
C50 C48 C40 111.7(4) . . ?
C39 C40 C48 122.2(4) . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 C48 117.4(4) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 C42 119.3(5) . . ?
C40 C41 H41 120.4 . . ?
C14 C12 H12 108.4 . . ?
C8 C12 H12 108.4 . . ?
C8 C12 C14 112.0(4) . . ?
C13 C12 H12 108.4 . . ?
C13 C12 C14 108.7(4) . . ?
C13 C12 C8 111.0(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C3 C8 C12 122.9(5) . . ?
C7 C8 C3 117.2(4) . . ?
C7 C8 C12 119.9(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C54 C53 106.1(4) . . ?
O1 C54 H54A 110.5 . . ?
O1 C54 H54B 110.5 . . ?
C53 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.5(5) . . ?
C6 C7 H7 119.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C1 N2 125.6(4) . . ?
N1 C1 H1 117.2 . . ?
N2 C1 H1 117.2 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C29 C28 121.6(5) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C16 C15 N2 119.3(4) . . ?
C16 C15 C20 122.2(5) . . ?
C20 C15 N2 118.5(4) . . ?
N3 C2 N4 117.5(4) . . ?
N3 C2 H2 121.2 . . ?
N4 C2 H2 121.2 . . ?

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
Sm1 O1 C51 C52 165.4(3) . . . . ?
Sm1 O1 C54 C53 -142.2(3) . . . . ?
Sm1 N3 C27 C32 -113.4(5) . . . . ?
Sm1 N3 C27 C28 62.2(6) . . . . ?
Sm1 N3 C2 N4 13.0(4) . . . . ?
Sm1 N1 C3 C4 68.2(5) . . . . ?
Sm1 N1 C3 C8 -107.5(4) . . . . ?
Sm1 N1 C1 N2 -0.7(6) . . . . ?
Sm1 N4 C39 C44 -66.9(7) . . . . ?
Sm1 N4 C39 C40 106.9(6) . . . . ?
Sm1 N4 C2 N3 -13.2(4) . . . . ?
As1 N2 C1 N1 0.5(6) . . . . ?
As1 N2 C15 C16 -99.0(4) . . . . ?
As1 N2 C15 C20 79.4(4) . . . . ?
O1 C51 C52 C53 -23.7(5) . . . . ?
N3 C27 C32 C36 -7.4(6) . . . . ?
N3 C27 C32 C31 175.7(4) . . . . ?
N3 C27 C28 C33 6.5(6) . . . . ?
N3 C27 C28 C29 -175.5(4) . . . . ?
N1 C3 C4 C5 -175.8(4) . . . . ?
N1 C3 C4 C9 7.5(7) . . . . ?
N1 C3 C8 C12 -3.6(7) . . . . ?
N1 C3 C8 C7 177.1(4) . . . . ?
N4 C39 C44 C45 -8.8(7) . . . . ?
N4 C39 C44 C43 174.6(4) . . . . ?
N4 C39 C40 C48 9.6(7) . . . . ?
N4 C39 C40 C41 -173.9(4) . . . . ?
C27 N3 C2 N4 178.1(4) . . . . ?
C27 C32 C31 C30 -0.5(7) . . . . ?
C27 C28 C33 C34 -131.5(5) . . . . ?
C27 C28 C33 C35 103.6(5) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C45 C44 C43 C42 -178.3(5) . . . . ?
C51 O1 C54 C53 18.0(5) . . . . ?
C51 C52 C53 C54 33.6(6) . . . . ?
C19 C20 C24 C26 69.7(6) . . . . ?
C19 C20 C24 C25 -54.4(7) . . . . ?
C19 C20 C15 N2 -178.6(4) . . . . ?
C19 C20 C15 C16 -0.3(7) . . . . ?
C46 C45 C44 C39 128.5(5) . . . . ?
C46 C45 C44 C43 -54.9(6) . . . . ?
C49 C48 C40 C39 -120.5(5) . . . . ?
C49 C48 C40 C41 62.9(6) . . . . ?
C39 N4 C2 N3 178.6(4) . . . . ?
C39 C44 C43 C42 -1.7(7) . . . . ?
C39 C40 C41 C42 0.3(7) . . . . ?
C21 C16 C17 C18 174.8(5) . . . . ?
C21 C16 C15 N2 4.0(7) . . . . ?
C21 C16 C15 C20 -174.4(4) . . . . ?
C20 C19 C18 C17 1.2(8) . . . . ?
C17 C16 C21 C23 -66.3(6) . . . . ?
C17 C16 C21 C22 56.4(7) . . . . ?
C17 C16 C15 N2 179.3(4) . . . . ?
C17 C16 C15 C20 0.9(7) . . . . ?
C44 C39 C40 C48 -176.6(4) . . . . ?
C44 C39 C40 C41 -0.1(7) . . . . ?
C44 C43 C42 C41 1.9(7) . . . . ?
C24 C20 C15 N2 1.5(7) . . . . ?
C24 C20 C15 C16 179.9(5) . . . . ?
C3 N1 C1 N2 -174.3(4) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C3 C4 C9 C11 -160.8(5) . . . . ?
C3 C4 C9 C10 75.9(6) . . . . ?
C3 C8 C7 C6 -2.4(7) . . . . ?
C52 C53 C54 O1 -32.0(5) . . . . ?
C4 C3 C8 C12 -179.2(4) . . . . ?
C4 C3 C8 C7 1.5(7) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C47 C45 C44 C39 -108.6(5) . . . . ?
C47 C45 C44 C43 67.9(6) . . . . ?
C36 C32 C31 C30 -177.5(4) . . . . ?
C32 C27 C28 C33 -178.1(4) . . . . ?
C32 C27 C28 C29 -0.1(6) . . . . ?
C5 C4 C9 C11 22.6(7) . . . . ?
C5 C4 C9 C10 -100.7(6) . . . . ?
C9 C4 C5 C6 176.3(4) . . . . ?
C28 C27 C32 C36 177.1(4) . . . . ?
C28 C27 C32 C31 0.2(6) . . . . ?
C43 C42 C41 C40 -1.2(7) . . . . ?
C33 C28 C29 C30 178.3(4) . . . . ?
C48 C40 C41 C42 177.0(4) . . . . ?
C40 C39 C44 C45 177.3(5) . . . . ?
C40 C39 C44 C43 0.8(7) . . . . ?
C12 C8 C7 C6 178.3(5) . . . . ?
C14 C12 C8 C3 131.6(5) . . . . ?
C14 C12 C8 C7 -49.1(6) . . . . ?
C18 C19 C20 C24 179.1(5) . . . . ?
C18 C19 C20 C15 -0.8(8) . . . . ?
C8 C3 C4 C5 -0.2(7) . . . . ?
C8 C3 C4 C9 -176.8(4) . . . . ?
C8 C7 C6 C5 2.0(8) . . . . ?
C13 C12 C8 C3 -106.7(5) . . . . ?
C13 C12 C8 C7 72.6(6) . . . . ?
C37 C36 C32 C27 146.2(4) . . . . ?
C37 C36 C32 C31 -37.0(6) . . . . ?
C54 O1 C51 C52 3.8(5) . . . . ?
C31 C30 C29 C28 -0.5(7) . . . . ?
C38 C36 C32 C27 -89.8(5) . . . . ?
C38 C36 C32 C31 87.1(5) . . . . ?
C1 N1 C3 C4 -116.9(5) . . . . ?
C1 N1 C3 C8 67.4(6) . . . . ?
C1 N2 C15 C16 77.2(5) . . . . ?
C1 N2 C15 C20 -104.4(5) . . . . ?
C29 C30 C31 C32 0.7(8) . . . . ?
C29 C28 C33 C34 50.5(6) . . . . ?
C29 C28 C33 C35 -74.4(6) . . . . ?
C50 C48 C40 C39 115.9(6) . . . . ?
C50 C48 C40 C41 -60.6(6) . . . . ?
C15 N2 C1 N1 -175.3(4) . . . . ?
C15 C16 C21 C23 108.8(6) . . . . ?
C15 C16 C21 C22 -128.5(5) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C15 C20 C24 C26 -110.5(6) . . . . ?
C15 C20 C24 C25 125.5(5) . . . . ?
C2 N3 C27 C32 92.5(5) . . . . ?
C2 N3 C27 C28 -91.9(5) . . . . ?
C2 N4 C39 C44 91.4(6) . . . . ?
C2 N4 C39 C40 -94.8(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_csp181
_database_code_depnum_ccdc_archive 'CCDC 1818426'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_audit_creation_date             2017-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6

#==============================================================================
# start Validation Reply Form

_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Resid. Dens.  0.91A   From Sm1             5.24 eA-3  
RESPONSE:fourier truncation error
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H140 As4 N8 Sm2'
_chemical_formula_sum            'C100 H140 As4 N8 Sm2'
_chemical_formula_weight         2054.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'

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

_cell_length_a                   13.6808(7)
_cell_length_b                   16.1681(8)
_cell_length_c                   22.4917(11)
_cell_angle_alpha                99.664(4)
_cell_angle_beta                 94.939(4)
_cell_angle_gamma                95.996(4)
_cell_volume                     4850.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    25562
_cell_measurement_theta_min      1.29
_cell_measurement_theta_max      29.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.601
_exptl_absorpt_correction_T_max  0.9199
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed & STOE XShape'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44165
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.097
_diffrn_reflns_theta_min         1.287
_diffrn_ambient_temperature      108.0
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12156
_reflns_number_total             19049
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & X-SHAPE, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_refine_diff_density_max         5.192
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         19049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+10.5113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C98(H98), C45(H45), C61(H61), C36(H36), C83(H83), C59(H59), C95(H95), C9(H9),
 C23(H23), C8(H8), C33(H33), C70(H70), C20(H20), C86(H86), C73(H73), C48(H48)
2.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C16(H16), C66(H66), C51(H51), C92(H92), C43(H43), C80(H80),
 C76(H76), C29(H29), C26(H26), C56(H56), C4(H4), C93(H93), C81(H81), C55(H55),
 C79(H79), C5(H5), C18(H18), C31(H31), C42(H42), C1(H1), C91(H91), C30(H30),
 C17(H17), C41(H41), C68(H68), C54(H54), C6(H6)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C10(H10A,H10B,H10C), C50(H50A,H50B,
 H50C), C100(H10D,H10E,H10F), C62(H62A,H62B,H62C), C96(H96A,H96B,H96C),
 C71(H71A,H71B,H71C), C99(H99A,H99B,H99C), C37(H37A,H37B,H37C), C46(H46A,H46B,
 H46C), C49(H49A,H49B,H49C), C85(H85A,H85B,H85C), C58(H58A,H58B,H58C), C21(H21A,
 H21B,H21C), C35(H35A,H35B,H35C), C75(H75A,H75B,H75C), C74(H74A,H74B,H74C),
 C22(H22A,H22B,H22C), C60(H60A,H60B,H60C), C84(H84A,H84B,H84C), C25(H25A,H25B,
 H25C), C24(H24A,H24B,H24C), C12(H12A,H12B,H12C), C34(H34A,H34B,H34C), C72(H72A,
 H72B,H72C), C88(H88A,H88B,H88C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C),
 C87(H87A,H87B,H87C), C63(H63A,H63B,H63C), C97(H97A,H97B,H97C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm2 Sm 0.20700(3) 0.14766(2) 0.79104(2) 0.02465(11) Uani 1 1 d . . . . .
Sm1 Sm 0.34739(3) 0.42471(2) 0.70141(2) 0.02454(11) Uani 1 1 d . . . . .
As1 As 0.17155(7) 0.32753(6) 0.75775(4) 0.0390(2) Uani 1 1 d . . . . .
As2 As 0.32888(7) 0.32784(6) 0.81195(4) 0.0386(2) Uani 1 1 d . . . . .
As3 As 0.37889(7) 0.24001(5) 0.72632(5) 0.0394(2) Uani 1 1 d . . . . .
As4 As 0.22158(7) 0.23839(6) 0.67321(4) 0.0396(2) Uani 1 1 d . . . . .
N8 N 0.0790(5) 0.1934(4) 0.8535(3) 0.0274(14) Uani 1 1 d . . . . .
N5 N 0.3169(5) 0.0454(4) 0.7584(3) 0.0266(14) Uani 1 1 d . . . . .
N2 N 0.4553(5) 0.5480(4) 0.7581(3) 0.0290(14) Uani 1 1 d . . . . .
N6 N 0.2992(5) 0.0714(4) 0.8591(3) 0.0259(14) Uani 1 1 d . . . . .
N1 N 0.2879(5) 0.5442(4) 0.7619(3) 0.0258(14) Uani 1 1 d . . . . .
N7 N 0.0348(5) 0.0899(4) 0.7692(3) 0.0266(14) Uani 1 1 d . . . . .
N3 N 0.3105(5) 0.4386(4) 0.5979(3) 0.0252(14) Uani 1 1 d . . . . .
N4 N 0.4475(5) 0.3781(4) 0.6211(3) 0.0300(15) Uani 1 1 d . . . . .
C38 C 0.1467(10) 0.2722(8) 0.4481(5) 0.077(4) Uani 1 1 d . . . . .
H38A H 0.090656 0.287526 0.423850 0.115 Uiso 1 1 calc GR . . . .
H38B H 0.135898 0.211796 0.449863 0.115 Uiso 1 1 calc GR . . . .
H38C H 0.207554 0.284313 0.429555 0.115 Uiso 1 1 calc GR . . . .
C47 C 0.6408(8) 0.5141(7) 0.6060(5) 0.054(3) Uani 1 1 d . . . . .
H47A H 0.689910 0.503775 0.577170 0.081 Uiso 1 1 calc GR . . . .
H47B H 0.653755 0.572651 0.627648 0.081 Uiso 1 1 calc GR . . . .
H47C H 0.574485 0.504499 0.583899 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.6014(11) 0.4715(9) 0.9087(5) 0.093(5) Uani 1 1 d . . . . .
H10A H 0.673265 0.472747 0.916048 0.139 Uiso 1 1 calc GR . . . .
H10B H 0.568810 0.421412 0.921411 0.139 Uiso 1 1 calc GR . . . .
H10C H 0.580983 0.522489 0.931894 0.139 Uiso 1 1 calc GR . . . .
C67 C 0.4140(7) 0.0537(6) 1.0372(4) 0.045(2) Uani 1 1 d . . . . .
H67 H 0.439106 0.050125 1.077326 0.053 Uiso 1 1 calc R . . . .
C50 C 0.3744(11) 0.1156(6) 0.5686(5) 0.071(4) Uani 1 1 d . . . . .
H50A H 0.412644 0.076390 0.545097 0.106 Uiso 1 1 calc GR . . . .
H50B H 0.303721 0.095561 0.559139 0.106 Uiso 1 1 calc GR . . . .
H50C H 0.393381 0.118698 0.611985 0.106 Uiso 1 1 calc GR . . . .
C16 C 0.1362(7) 0.6181(6) 0.8853(4) 0.040(2) Uani 1 1 d . . . . .
H16 H 0.139266 0.626543 0.928268 0.048 Uiso 1 1 calc R . . . .
C100 C -0.1356(8) -0.0250(6) 0.8676(4) 0.047(2) Uani 1 1 d . . . . .
H10D H -0.150390 0.032612 0.865654 0.071 Uiso 1 1 calc GR . . . .
H10E H -0.111049 -0.028215 0.909235 0.071 Uiso 1 1 calc GR . . . .
H10F H -0.195888 -0.064661 0.854854 0.071 Uiso 1 1 calc GR . . . .
C66 C 0.3470(7) -0.0087(6) 1.0044(4) 0.039(2) Uani 1 1 d . . . . .
H66 H 0.326564 -0.055863 1.022400 0.047 Uiso 1 1 calc R . . . .
C62 C 0.1587(8) -0.1099(7) 0.7091(6) 0.065(3) Uani 1 1 d . . . . .
H62A H 0.179786 -0.165835 0.697081 0.097 Uiso 1 1 calc GR . . . .
H62B H 0.086861 -0.115641 0.710158 0.097 Uiso 1 1 calc GR . . . .
H62C H 0.191289 -0.084070 0.749438 0.097 Uiso 1 1 calc GR . . . .
C78 C -0.0086(6) 0.3177(5) 0.8890(4) 0.035(2) Uani 1 1 d . . . . .
C98 C -0.0574(6) -0.0477(5) 0.8256(4) 0.0353(19) Uani 1 1 d . . . . .
H98 H 0.004879 -0.009189 0.841042 0.042 Uiso 1 1 calc R . . . .
C45 C 0.6475(7) 0.4532(7) 0.6520(4) 0.050(3) Uani 1 1 d . . . . .
H45 H 0.596865 0.464697 0.680819 0.060 Uiso 1 1 calc R . . . .
C96 C -0.0751(10) 0.1842(7) 0.6621(5) 0.070(3) Uani 1 1 d . . . . .
H96A H -0.141851 0.176745 0.640846 0.105 Uiso 1 1 calc GR . . . .
H96B H -0.035568 0.231619 0.650107 0.105 Uiso 1 1 calc GR . . . .
H96C H -0.078789 0.195991 0.705989 0.105 Uiso 1 1 calc GR . . . .
C61 C 0.1876(7) -0.0527(6) 0.6623(4) 0.044(2) Uani 1 1 d . . . . .
H61 H 0.167812 0.004552 0.676460 0.053 Uiso 1 1 calc R . . . .
C94 C -0.0745(7) 0.0352(5) 0.6746(4) 0.039(2) Uani 1 1 d . . . . .
C51 C 0.3448(6) 0.0366(4) 0.8140(3) 0.0262(16) Uani 1 1 d . . . . .
H51 H 0.398051 0.005226 0.821616 0.031 Uiso 1 1 calc R . . . .
C92 C -0.1953(8) -0.0859(7) 0.6688(4) 0.052(3) Uani 1 1 d . . . . .
H92 H -0.248293 -0.124505 0.646604 0.062 Uiso 1 1 calc R . . . .
C2 C 0.5545(6) 0.5884(5) 0.7814(3) 0.0273(17) Uani 1 1 d . . . . .
C43 C 0.6960(8) 0.3114(7) 0.6041(4) 0.054(3) Uani 1 1 d . . . . .
H43 H 0.763570 0.332948 0.615594 0.065 Uiso 1 1 calc R . . . .
C57 C 0.4660(7) 0.0157(5) 0.7067(4) 0.0333(19) Uani 1 1 d . . . . .
C53 C 0.2987(7) -0.0429(5) 0.6598(4) 0.035(2) Uani 1 1 d . . . . .
C89 C -0.0426(6) 0.0288(5) 0.7349(4) 0.0340(19) Uani 1 1 d . . . . .
C32 C 0.2599(6) 0.5577(5) 0.5529(4) 0.0332(19) Uani 1 1 d . . . . .
C65 C 0.3069(6) -0.0069(5) 0.9458(4) 0.0298(18) Uani 1 1 d . . . . .
C14 C 0.2102(6) 0.5754(4) 0.7944(3) 0.0266(17) Uani 1 1 d . . . . .
C7 C 0.5921(6) 0.6646(5) 0.7661(4) 0.0329(18) Uani 1 1 d . . . . .
C36 C 0.1558(7) 0.3230(6) 0.5116(4) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.213586 0.306183 0.535128 0.054 Uiso 1 1 calc R . . . .
C83 C 0.1515(7) 0.1833(5) 0.9740(4) 0.037(2) Uani 1 1 d . . . . .
H83 H 0.197718 0.172126 0.942278 0.044 Uiso 1 1 calc R . . . .
C80 C 0.0201(8) 0.3808(5) 0.9958(5) 0.049(3) Uani 1 1 d . . . . .
H80 H 0.009800 0.424016 1.028039 0.058 Uiso 1 1 calc R . . . .
C27 C 0.2485(6) 0.4709(5) 0.5542(3) 0.0301(18) Uani 1 1 d . . . . .
C71 C 0.4170(8) 0.2861(6) 0.9626(5) 0.049(2) Uani 1 1 d . . . . .
H71A H 0.344713 0.282052 0.958591 0.073 Uiso 1 1 calc GR . . . .
H71B H 0.443993 0.335165 0.946228 0.073 Uiso 1 1 calc GR . . . .
H71C H 0.441923 0.292619 1.005493 0.073 Uiso 1 1 calc GR . . . .
C28 C 0.1736(6) 0.4172(5) 0.5144(3) 0.0317(18) Uani 1 1 d . . . . .
C99 C -0.0369(8) -0.1398(6) 0.8277(5) 0.050(2) Uani 1 1 d . . . . .
H99A H -0.098221 -0.178193 0.815167 0.075 Uiso 1 1 calc GR . . . .
H99B H -0.011884 -0.144113 0.869055 0.075 Uiso 1 1 calc GR . . . .
H99C H 0.012515 -0.155376 0.800041 0.075 Uiso 1 1 calc GR . . . .
C59 C 0.5384(6) 0.0741(5) 0.7548(4) 0.0347(19) Uani 1 1 d . . . . .
H59 H 0.499714 0.108573 0.783164 0.042 Uiso 1 1 calc R . . . .
C37 C 0.0642(9) 0.3019(7) 0.5431(7) 0.077(4) Uani 1 1 d . . . . .
H37A H 0.077912 0.323989 0.586667 0.116 Uiso 1 1 calc GR . . . .
H37B H 0.047100 0.240425 0.536563 0.116 Uiso 1 1 calc GR . . . .
H37C H 0.008909 0.327691 0.526223 0.116 Uiso 1 1 calc GR . . . .
C64 C 0.3391(6) 0.0641(5) 0.9199(3) 0.0277(17) Uani 1 1 d . . . . .
C95 C -0.0267(9) 0.1035(7) 0.6456(4) 0.057(3) Uani 1 1 d . . . . .
H95 H 0.044577 0.115461 0.662042 0.069 Uiso 1 1 calc R . . . .
C76 C 0.0101(6) 0.1410(5) 0.8168(3) 0.0272(17) Uani 1 1 d . . . . .
H76 H -0.057201 0.139821 0.824588 0.033 Uiso 1 1 calc R . . . .
C46 C 0.7501(8) 0.4735(9) 0.6881(5) 0.071(4) Uani 1 1 d . . . . .
H46A H 0.755115 0.437210 0.718747 0.106 Uiso 1 1 calc GR . . . .
H46B H 0.759822 0.532866 0.708036 0.106 Uiso 1 1 calc GR . . . .
H46C H 0.800958 0.463234 0.660455 0.106 Uiso 1 1 calc GR . . . .
C77 C 0.0537(6) 0.2553(5) 0.9008(4) 0.0292(17) Uani 1 1 d . . . . .
C49 C 0.3686(9) 0.1992(8) 0.4840(5) 0.066(3) Uani 1 1 d . . . . .
H49A H 0.378122 0.256160 0.474185 0.099 Uiso 1 1 calc GR . . . .
H49B H 0.299287 0.175290 0.472906 0.099 Uiso 1 1 calc GR . . . .
H49C H 0.411132 0.163281 0.461295 0.099 Uiso 1 1 calc GR . . . .
C3 C 0.6121(6) 0.5466(5) 0.8195(3) 0.0299(17) Uani 1 1 d . . . . .
C29 C 0.1134(7) 0.4528(6) 0.4752(4) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.063717 0.417120 0.447798 0.045 Uiso 1 1 calc R . . . .
C26 C 0.3874(6) 0.4014(5) 0.5800(4) 0.0304(18) Uani 1 1 d . . . . .
H26 H 0.398723 0.391889 0.538467 0.036 Uiso 1 1 calc R . . . .
C90 C -0.0875(6) -0.0368(5) 0.7612(4) 0.0322(18) Uani 1 1 d . . . . .
C15 C 0.2101(6) 0.5799(5) 0.8570(4) 0.0307(18) Uani 1 1 d . . . . .
C85 C 0.2132(8) 0.2021(6) 1.0361(4) 0.045(2) Uani 1 1 d . . . . .
H85A H 0.169004 0.205855 1.068230 0.068 Uiso 1 1 calc GR . . . .
H85B H 0.255711 0.255801 1.040076 0.068 Uiso 1 1 calc GR . . . .
H85C H 0.254185 0.156564 1.039513 0.068 Uiso 1 1 calc GR . . . .
C69 C 0.4091(7) 0.1285(5) 0.9524(4) 0.0350(19) Uani 1 1 d . . . . .
C58 C 0.6026(7) 0.0233(6) 0.7919(5) 0.048(2) Uani 1 1 d . . . . .
H58A H 0.651528 0.062480 0.820384 0.072 Uiso 1 1 calc GR . . . .
H58B H 0.636556 -0.014726 0.764380 0.072 Uiso 1 1 calc GR . . . .
H58C H 0.560211 -0.009864 0.814556 0.072 Uiso 1 1 calc GR . . . .
C56 C 0.5022(7) -0.0270(6) 0.6560(4) 0.042(2) Uani 1 1 d . . . . .
H56 H 0.571479 -0.022563 0.653677 0.050 Uiso 1 1 calc R . . . .
C9 C 0.5719(7) 0.4679(6) 0.8405(4) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.498224 0.465349 0.835081 0.053 Uiso 1 1 calc R . . . .
C4 C 0.7109(6) 0.5812(6) 0.8389(4) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.751602 0.552896 0.863187 0.045 Uiso 1 1 calc R . . . .
C21 C 0.0665(7) 0.6511(6) 0.6628(5) 0.049(2) Uani 1 1 d . . . . .
H21A H 0.077726 0.646483 0.620023 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.090253 0.708532 0.684313 0.073 Uiso 1 1 calc GR . . . .
H21C H -0.004314 0.638827 0.666056 0.073 Uiso 1 1 calc GR . . . .
C93 C -0.1498(8) -0.0237(6) 0.6423(4) 0.048(2) Uani 1 1 d . . . . .
H93 H -0.170108 -0.020962 0.601303 0.057 Uiso 1 1 calc R . . . .
C81 C 0.0790(7) 0.3191(6) 1.0059(4) 0.043(2) Uani 1 1 d . . . . .
H81 H 0.108721 0.320036 1.045793 0.052 Uiso 1 1 calc R . . . .
C39 C 0.5243(7) 0.3281(6) 0.6035(3) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.2882(6) 0.5455(5) 0.8961(3) 0.0347(19) Uani 1 1 d . . . . .
H23 H 0.332644 0.517214 0.868223 0.042 Uiso 1 1 calc R . . . .
C55 C 0.4395(8) -0.0756(6) 0.6090(4) 0.048(3) Uani 1 1 d . . . . .
H55 H 0.466187 -0.105247 0.575159 0.057 Uiso 1 1 calc R . . . .
C35 C 0.4322(7) 0.6226(7) 0.5517(4) 0.049(2) Uani 1 1 d . . . . .
H35A H 0.447598 0.565442 0.536576 0.074 Uiso 1 1 calc GR . . . .
H35B H 0.490305 0.655610 0.576346 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.413976 0.649945 0.517334 0.074 Uiso 1 1 calc GR . . . .
C52 C 0.3627(6) 0.0071(5) 0.7090(3) 0.0269(17) Uani 1 1 d . . . . .
C75 C 0.2890(7) -0.1449(5) 0.8716(4) 0.045(2) Uani 1 1 d . . . . .
H75A H 0.320083 -0.119180 0.840369 0.068 Uiso 1 1 calc GR . . . .
H75B H 0.241299 -0.193455 0.852208 0.068 Uiso 1 1 calc GR . . . .
H75C H 0.339803 -0.163876 0.897854 0.068 Uiso 1 1 calc GR . . . .
C79 C -0.0231(7) 0.3784(6) 0.9380(5) 0.046(2) Uani 1 1 d . . . . .
H79 H -0.064903 0.419996 0.931236 0.056 Uiso 1 1 calc R . . . .
C8 C 0.5302(7) 0.7128(6) 0.7274(5) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.476448 0.672171 0.701988 0.054 Uiso 1 1 calc R . . . .
C5 C 0.7482(7) 0.6540(6) 0.8233(4) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.814691 0.676784 0.837032 0.051 Uiso 1 1 calc R . . . .
C18 C 0.0542(6) 0.6347(5) 0.7903(4) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.000526 0.652504 0.767932 0.043 Uiso 1 1 calc R . . . .
C31 C 0.1958(7) 0.5908(5) 0.5137(4) 0.037(2) Uani 1 1 d . . . . .
H31 H 0.202098 0.649900 0.513853 0.044 Uiso 1 1 calc R . . . .
C74 C 0.1719(7) -0.1269(6) 0.9506(5) 0.045(2) Uani 1 1 d . . . . .
H74A H 0.215162 -0.151278 0.978289 0.068 Uiso 1 1 calc GR . . . .
H74B H 0.125768 -0.172109 0.925228 0.068 Uiso 1 1 calc GR . . . .
H74C H 0.134612 -0.086878 0.974243 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.0773(7) 0.4979(6) 0.6644(4) 0.041(2) Uani 1 1 d . . . . .
H22A H 0.007134 0.491453 0.670706 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.111173 0.457651 0.684249 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.084081 0.486766 0.620880 0.061 Uiso 1 1 calc GR . . . .
C42 C 0.6756(9) 0.2314(7) 0.5731(4) 0.056(3) Uani 1 1 d . . . . .
H42 H 0.727516 0.199239 0.562009 0.067 Uiso 1 1 calc R . . . .
C1 C 0.3791(6) 0.5793(5) 0.7823(3) 0.0270(17) Uani 1 1 d . . . . .
H1 H 0.389905 0.626893 0.814248 0.032 Uiso 1 1 calc R . . . .
C60 C 0.6086(8) 0.1345(7) 0.7278(5) 0.055(3) Uani 1 1 d . . . . .
H60A H 0.648988 0.101822 0.700971 0.082 Uiso 1 1 calc GR . . . .
H60B H 0.651716 0.172018 0.760627 0.082 Uiso 1 1 calc GR . . . .
H60C H 0.569978 0.168361 0.704588 0.082 Uiso 1 1 calc GR . . . .
C84 C 0.0798(7) 0.1030(5) 0.9697(4) 0.038(2) Uani 1 1 d . . . . .
H84A H 0.036715 0.110667 1.002352 0.057 Uiso 1 1 calc GR . . . .
H84B H 0.117269 0.055401 0.973771 0.057 Uiso 1 1 calc GR . . . .
H84C H 0.039566 0.091391 0.930409 0.057 Uiso 1 1 calc GR . . . .
C91 C -0.1645(7) -0.0924(6) 0.7272(4) 0.047(2) Uani 1 1 d . . . . .
H91 H -0.196423 -0.135889 0.744921 0.056 Uiso 1 1 calc R . . . .
C40 C 0.5007(7) 0.2442(6) 0.5717(4) 0.039(2) Uani 1 1 d . . . . .
C19 C 0.1291(6) 0.5991(5) 0.7603(4) 0.0295(17) Uani 1 1 d . . . . .
C30 C 0.1239(7) 0.5382(6) 0.4752(4) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.081049 0.560824 0.448221 0.047 Uiso 1 1 calc R . . . .
C33 C 0.3449(6) 0.6173(5) 0.5909(4) 0.0352(19) Uani 1 1 d . . . . .
H33 H 0.366182 0.591648 0.626679 0.042 Uiso 1 1 calc R . . . .
C70 C 0.4494(7) 0.2047(5) 0.9269(4) 0.040(2) Uani 1 1 d . . . . .
H70 H 0.418482 0.197694 0.884143 0.048 Uiso 1 1 calc R . . . .
C25 C 0.3528(8) 0.6139(7) 0.9423(4) 0.056(3) Uani 1 1 d . . . . .
H25A H 0.382335 0.657303 0.921367 0.084 Uiso 1 1 calc GR . . . .
H25B H 0.405315 0.588585 0.962580 0.084 Uiso 1 1 calc GR . . . .
H25C H 0.312212 0.639696 0.972399 0.084 Uiso 1 1 calc GR . . . .
C24 C 0.2390(8) 0.4775(6) 0.9288(4) 0.044(2) Uani 1 1 d . . . . .
H24A H 0.200716 0.504411 0.959833 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.290303 0.449635 0.948006 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.195070 0.435458 0.899218 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.4823(8) 0.7806(6) 0.7702(6) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.437626 0.752242 0.794264 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.445041 0.813771 0.745609 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.534402 0.818250 0.797322 0.090 Uiso 1 1 calc GR . . . .
C44 C 0.6253(7) 0.3647(6) 0.6205(4) 0.043(2) Uani 1 1 d . . . . .
C34 C 0.3213(7) 0.7052(6) 0.6141(5) 0.052(3) Uani 1 1 d . . . . .
H34A H 0.382012 0.741057 0.632791 0.078 Uiso 1 1 calc GR . . . .
H34B H 0.274015 0.702851 0.644330 0.078 Uiso 1 1 calc GR . . . .
H34C H 0.292352 0.728942 0.580269 0.078 Uiso 1 1 calc GR . . . .
C20 C 0.1231(6) 0.5872(5) 0.6915(4) 0.0325(18) Uani 1 1 d . . . . .
H20 H 0.192291 0.593636 0.680190 0.039 Uiso 1 1 calc R . . . .
C72 C 0.5611(7) 0.2096(6) 0.9250(4) 0.044(2) Uani 1 1 d . . . . .
H72A H 0.594356 0.224654 0.966355 0.065 Uiso 1 1 calc GR . . . .
H72B H 0.582758 0.252599 0.901389 0.065 Uiso 1 1 calc GR . . . .
H72C H 0.578034 0.154552 0.905895 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.0588(7) 0.6440(6) 0.8534(4) 0.045(2) Uani 1 1 d . . . . .
H17 H 0.008191 0.668333 0.874149 0.054 Uiso 1 1 calc R . . . .
C41 C 0.5784(9) 0.1971(7) 0.5579(4) 0.056(3) Uani 1 1 d . . . . .
H41 H 0.563801 0.140174 0.537502 0.067 Uiso 1 1 calc R . . . .
C88 C -0.0489(8) 0.4097(6) 0.8116(5) 0.051(3) Uani 1 1 d . . . . .
H88A H -0.085713 0.446104 0.838446 0.076 Uiso 1 1 calc GR . . . .
H88B H -0.075744 0.406753 0.769353 0.076 Uiso 1 1 calc GR . . . .
H88C H 0.020971 0.433120 0.816889 0.076 Uiso 1 1 calc GR . . . .
C13 C 0.5903(7) 0.7577(6) 0.6863(5) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.642008 0.798892 0.710898 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.546964 0.787078 0.662165 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.620827 0.716337 0.659119 0.074 Uiso 1 1 calc GR . . . .
C86 C -0.0585(6) 0.3208(5) 0.8273(4) 0.039(2) Uani 1 1 d . . . . .
H86 H -0.024918 0.284423 0.796902 0.047 Uiso 1 1 calc R . . . .
C11 C 0.5976(8) 0.3893(6) 0.8005(6) 0.061(3) Uani 1 1 d . . . . .
H11A H 0.577331 0.390970 0.757940 0.092 Uiso 1 1 calc GR . . . .
H11B H 0.563063 0.338852 0.811740 0.092 Uiso 1 1 calc GR . . . .
H11C H 0.669134 0.387271 0.806181 0.092 Uiso 1 1 calc GR . . . .
C68 C 0.4455(7) 0.1230(6) 1.0115(4) 0.040(2) Uani 1 1 d . . . . .
H68 H 0.492240 0.166941 1.034279 0.048 Uiso 1 1 calc R . . . .
C87 C -0.1687(7) 0.2838(7) 0.8198(6) 0.058(3) Uani 1 1 d . . . . .
H87A H -0.204247 0.318369 0.848718 0.087 Uiso 1 1 calc GR . . . .
H87B H -0.174144 0.225735 0.827683 0.087 Uiso 1 1 calc GR . . . .
H87C H -0.197504 0.283759 0.778411 0.087 Uiso 1 1 calc GR . . . .
C73 C 0.2356(6) -0.0799(5) 0.9096(4) 0.0354(19) Uani 1 1 d . . . . .
H73 H 0.189871 -0.056465 0.881347 0.043 Uiso 1 1 calc R . . . .
C63 C 0.1272(10) -0.0899(10) 0.6018(6) 0.095(5) Uani 1 1 d . . . . .
H63A H 0.141136 -0.053254 0.572248 0.143 Uiso 1 1 calc GR . . . .
H63B H 0.056670 -0.094048 0.607232 0.143 Uiso 1 1 calc GR . . . .
H63C H 0.145053 -0.146326 0.587086 0.143 Uiso 1 1 calc GR . . . .
C82 C 0.0957(6) 0.2569(5) 0.9602(4) 0.0312(18) Uani 1 1 d . . . . .
C97 C -0.0326(12) 0.0786(8) 0.5752(5) 0.089(5) Uani 1 1 d . . . . .
H97A H -0.024243 0.018635 0.564230 0.134 Uiso 1 1 calc GR . . . .
H97B H 0.019917 0.112911 0.560143 0.134 Uiso 1 1 calc GR . . . .
H97C H -0.097049 0.088451 0.557022 0.134 Uiso 1 1 calc GR . . . .
C54 C 0.3405(8) -0.0817(6) 0.6104(4) 0.044(2) Uani 1 1 d . . . . .
H54 H 0.298657 -0.113369 0.576597 0.052 Uiso 1 1 calc R . . . .
C6 C 0.6908(7) 0.6960(6) 0.7876(4) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.718715 0.747368 0.777337 0.055 Uiso 1 1 calc R . . . .
C48 C 0.3953(8) 0.2040(5) 0.5521(4) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.350868 0.241115 0.573950 0.051 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm2 As1 3.1964(9) . ?
Sm2 As2 3.1430(10) . ?
Sm2 As3 3.2349(10) . ?
Sm2 As4 3.2481(10) . ?
Sm2 N8 2.436(6) . ?
Sm2 N5 2.416(6) . ?
Sm2 N6 2.466(6) . ?
Sm2 N7 2.419(7) . ?
Sm1 As1 3.2040(10) . ?
Sm1 As2 3.1673(9) . ?
Sm1 As3 3.1947(9) . ?
Sm1 As4 3.2445(10) . ?
Sm1 N2 2.446(6) . ?
Sm1 N1 2.425(6) . ?
Sm1 N3 2.392(6) . ?
Sm1 N4 2.427(6) . ?
As1 As2 2.3796(14) . ?
As1 As4 2.3814(13) . ?
As2 As3 2.3887(13) . ?
As3 As4 2.3652(14) . ?
N8 C76 1.323(10) . ?
N8 C77 1.425(9) . ?
N5 C51 1.311(10) . ?
N5 C52 1.408(9) . ?
N2 C2 1.456(10) . ?
N2 C1 1.324(10) . ?
N6 C51 1.315(9) . ?
N6 C64 1.455(10) . ?
N1 C14 1.429(9) . ?
N1 C1 1.326(10) . ?
N7 C89 1.440(11) . ?
N7 C76 1.330(9) . ?
N3 C27 1.442(10) . ?
N3 C26 1.324(10) . ?
N4 C26 1.314(10) . ?
N4 C39 1.434(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C36 1.511(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C45 1.547(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.542(13) . ?
C67 H67 0.9500 . ?
C67 C66 1.358(13) . ?
C67 C68 1.391(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C48 1.539(14) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(11) . ?
C16 C17 1.369(13) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C100 C98 1.520(12) . ?
C66 H66 0.9500 . ?
C66 C65 1.391(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.562(15) . ?
C78 C77 1.431(11) . ?
C78 C79 1.390(12) . ?
C78 C86 1.504(13) . ?
C98 H98 1.0000 . ?
C98 C99 1.553(13) . ?
C98 C90 1.514(11) . ?
C45 H45 1.0000 . ?
C45 C46 1.535(14) . ?
C45 C44 1.474(14) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 C95 1.529(16) . ?
C61 H61 1.0000 . ?
C61 C53 1.519(13) . ?
C61 C63 1.524(14) . ?
C94 C89 1.413(12) . ?
C94 C95 1.497(13) . ?
C94 C93 1.389(13) . ?
C51 H51 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.375(13) . ?
C92 C91 1.368(13) . ?
C2 C7 1.395(11) . ?
C2 C3 1.415(11) . ?
C43 H43 0.9500 . ?
C43 C42 1.351(15) . ?
C43 C44 1.393(12) . ?
C57 C59 1.523(12) . ?
C57 C56 1.389(11) . ?
C57 C52 1.411(12) . ?
C53 C52 1.424(12) . ?
C53 C54 1.380(11) . ?
C89 C90 1.411(12) . ?
C32 C27 1.401(11) . ?
C32 C31 1.398(12) . ?
C32 C33 1.527(12) . ?
C65 C64 1.420(10) . ?
C65 C73 1.519(12) . ?
C14 C15 1.396(11) . ?
C14 C19 1.417(11) . ?
C7 C8 1.523(12) . ?
C7 C6 1.405(12) . ?
C36 H36 1.0000 . ?
C36 C28 1.506(12) . ?
C36 C37 1.526(15) . ?
C83 H83 1.0000 . ?
C83 C85 1.535(12) . ?
C83 C84 1.527(12) . ?
C83 C82 1.539(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.382(14) . ?
C80 C79 1.373(14) . ?
C27 C28 1.414(12) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C70 1.549(13) . ?
C28 C29 1.390(12) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C58 1.548(12) . ?
C59 C60 1.532(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C64 C69 1.397(12) . ?
C95 H95 1.0000 . ?
C95 C97 1.559(14) . ?
C76 H76 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C77 C82 1.403(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.532(13) . ?
C3 C9 1.498(12) . ?
C3 C4 1.411(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(12) . ?
C26 H26 0.9500 . ?
C90 C91 1.391(12) . ?
C15 C23 1.535(12) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C69 C70 1.516(12) . ?
C69 C68 1.400(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C55 1.376(14) . ?
C9 H9 1.0000 . ?
C9 C11 1.521(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.346(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.545(12) . ?
C93 H93 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.364(11) . ?
C39 C40 1.414(13) . ?
C39 C44 1.439(14) . ?
C23 H23 1.0000 . ?
C23 C25 1.528(12) . ?
C23 C24 1.550(12) . ?
C55 H55 0.9500 . ?
C55 C54 1.352(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C33 1.548(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C73 1.529(12) . ?
C79 H79 0.9500 . ?
C8 H8 1.0000 . ?
C8 C12 1.569(14) . ?
C8 C13 1.514(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(11) . ?
C18 C17 1.398(13) . ?
C31 H31 0.9500 . ?
C31 C30 1.369(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C73 1.557(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.515(12) . ?
C42 H42 0.9500 . ?
C42 C41 1.377(16) . ?
C1 H1 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 H91 0.9500 . ?
C40 C41 1.396(12) . ?
C40 C48 1.515(14) . ?
C19 C20 1.522(11) . ?
C30 H30 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.508(12) . ?
C70 H70 1.0000 . ?
C70 C72 1.528(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C20 H20 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C17 H17 0.9500 . ?
C41 H41 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C88 C86 1.532(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C86 H86 1.0000 . ?
C86 C87 1.547(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C68 H68 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C73 H73 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C54 H54 0.9500 . ?
C6 H6 0.9500 . ?
C48 H48 1.0000 . ?

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
As1 Sm2 As3 63.32(2) . . ?
As1 Sm2 As4 43.36(2) . . ?
As2 Sm2 As1 44.09(3) . . ?
As2 Sm2 As3 43.96(2) . . ?
As2 Sm2 As4 63.24(2) . . ?
As3 Sm2 As4 42.79(3) . . ?
N8 Sm2 As1 76.07(15) . . ?
N8 Sm2 As2 94.31(15) . . ?
N8 Sm2 As3 135.72(15) . . ?
N8 Sm2 As4 113.63(15) . . ?
N8 Sm2 N6 100.7(2) . . ?
N5 Sm2 As1 133.47(15) . . ?
N5 Sm2 As2 107.57(15) . . ?
N5 Sm2 As3 71.93(15) . . ?
N5 Sm2 As4 94.20(15) . . ?
N5 Sm2 N8 150.5(2) . . ?
N5 Sm2 N6 55.5(2) . . ?
N5 Sm2 N7 112.5(2) . . ?
N6 Sm2 As1 146.16(14) . . ?
N6 Sm2 As2 103.90(14) . . ?
N6 Sm2 As3 103.31(14) . . ?
N6 Sm2 As4 143.61(14) . . ?
N7 Sm2 As1 94.35(14) . . ?
N7 Sm2 As2 136.56(14) . . ?
N7 Sm2 As3 139.18(14) . . ?
N7 Sm2 As4 97.15(14) . . ?
N7 Sm2 N8 56.6(2) . . ?
N7 Sm2 N6 112.2(2) . . ?
As1 Sm1 As4 43.34(2) . . ?
As2 Sm1 As1 43.86(3) . . ?
As2 Sm1 As3 44.10(2) . . ?
As2 Sm1 As4 63.03(2) . . ?
As3 Sm1 As1 63.69(2) . . ?
As3 Sm1 As4 43.09(3) . . ?
N2 Sm1 As1 123.34(15) . . ?
N2 Sm1 As2 96.05(15) . . ?
N2 Sm1 As3 119.92(15) . . ?
N2 Sm1 As4 158.88(15) . . ?
N1 Sm1 As1 80.23(15) . . ?
N1 Sm1 As2 88.25(15) . . ?
N1 Sm1 As3 132.25(15) . . ?
N1 Sm1 As4 121.73(15) . . ?
N1 Sm1 N2 56.2(2) . . ?
N1 Sm1 N4 146.3(2) . . ?
N3 Sm1 As1 114.72(15) . . ?
N3 Sm1 As2 152.79(15) . . ?
N3 Sm1 As3 116.73(14) . . ?
N3 Sm1 As4 89.83(15) . . ?
N3 Sm1 N2 111.2(2) . . ?
N3 Sm1 N1 106.0(2) . . ?
N3 Sm1 N4 56.1(2) . . ?
N4 Sm1 As1 132.00(17) . . ?
N4 Sm1 As2 120.87(15) . . ?
N4 Sm1 As3 79.16(15) . . ?
N4 Sm1 As4 88.78(17) . . ?
N4 Sm1 N2 100.8(2) . . ?
Sm2 As1 Sm1 116.81(3) . . ?
As2 As1 Sm2 66.77(3) . . ?
As2 As1 Sm1 67.25(3) . . ?
As2 As1 As4 89.50(4) . . ?
As4 As1 Sm2 69.48(3) . . ?
As4 As1 Sm1 69.24(3) . . ?
Sm2 As2 Sm1 119.52(3) . . ?
As1 As2 Sm2 69.15(3) . . ?
As1 As2 Sm1 68.89(3) . . ?
As1 As2 As3 90.14(5) . . ?
As3 As2 Sm2 70.07(3) . . ?
As3 As2 Sm1 68.56(3) . . ?
Sm1 As3 Sm2 115.96(3) . . ?
As2 As3 Sm2 65.97(3) . . ?
As2 As3 Sm1 67.34(3) . . ?
As4 As3 Sm2 68.90(3) . . ?
As4 As3 Sm1 69.58(3) . . ?
As4 As3 As2 89.67(4) . . ?
Sm1 As4 Sm2 114.21(3) . . ?
As1 As4 Sm2 67.16(3) . . ?
As1 As4 Sm1 67.43(3) . . ?
As3 As4 Sm2 68.31(3) . . ?
As3 As4 Sm1 67.33(3) . . ?
As3 As4 As1 90.67(4) . . ?
C76 N8 Sm2 91.4(5) . . ?
C76 N8 C77 121.3(7) . . ?
C77 N8 Sm2 146.2(5) . . ?
C51 N5 Sm2 93.1(4) . . ?
C51 N5 C52 121.2(6) . . ?
C52 N5 Sm2 145.0(5) . . ?
C2 N2 Sm1 149.2(5) . . ?
C1 N2 Sm1 91.1(5) . . ?
C1 N2 C2 118.5(6) . . ?
C51 N6 Sm2 90.7(5) . . ?
C51 N6 C64 116.6(6) . . ?
C64 N6 Sm2 149.9(5) . . ?
C14 N1 Sm1 147.3(5) . . ?
C1 N1 Sm1 91.9(4) . . ?
C1 N1 C14 116.7(6) . . ?
C89 N7 Sm2 150.9(5) . . ?
C76 N7 Sm2 91.9(5) . . ?
C76 N7 C89 116.9(7) . . ?
C27 N3 Sm1 147.5(5) . . ?
C26 N3 Sm1 93.4(5) . . ?
C26 N3 C27 119.0(6) . . ?
C26 N4 Sm1 92.1(5) . . ?
C26 N4 C39 120.6(6) . . ?
C39 N4 Sm1 145.8(5) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.2(8) . . ?
C68 C67 H67 120.4 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C15 122.2(8) . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
C67 C66 H66 118.4 . . ?
C67 C66 C65 123.2(8) . . ?
C65 C66 H66 118.4 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
C77 C78 C86 123.8(7) . . ?
C79 C78 C77 117.2(9) . . ?
C79 C78 C86 119.0(8) . . ?
C100 C98 H98 108.3 . . ?
C100 C98 C99 109.0(7) . . ?
C99 C98 H98 108.3 . . ?
C90 C98 C100 112.1(7) . . ?
C90 C98 H98 108.3 . . ?
C90 C98 C99 110.9(7) . . ?
C47 C45 H45 108.2 . . ?
C46 C45 C47 108.0(10) . . ?
C46 C45 H45 108.2 . . ?
C44 C45 C47 110.5(8) . . ?
C44 C45 H45 108.2 . . ?
C44 C45 C46 113.7(9) . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
C62 C61 H61 107.9 . . ?
C53 C61 C62 110.4(8) . . ?
C53 C61 H61 107.9 . . ?
C53 C61 C63 114.5(8) . . ?
C63 C61 C62 107.9(10) . . ?
C63 C61 H61 107.9 . . ?
C89 C94 C95 120.5(8) . . ?
C93 C94 C89 119.0(8) . . ?
C93 C94 C95 120.5(8) . . ?
N5 C51 N6 119.9(7) . . ?
N5 C51 H51 120.0 . . ?
N6 C51 H51 120.0 . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.1(9) . . ?
C7 C2 N2 121.5(7) . . ?
C7 C2 C3 121.1(7) . . ?
C3 C2 N2 117.5(7) . . ?
C42 C43 H43 117.6 . . ?
C42 C43 C44 124.8(11) . . ?
C44 C43 H43 117.6 . . ?
C56 C57 C59 118.7(8) . . ?
C56 C57 C52 117.9(8) . . ?
C52 C57 C59 123.3(7) . . ?
C52 C53 C61 120.3(7) . . ?
C54 C53 C61 121.5(8) . . ?
C54 C53 C52 118.2(8) . . ?
C94 C89 N7 119.6(7) . . ?
C90 C89 N7 120.7(7) . . ?
C90 C89 C94 119.7(8) . . ?
C27 C32 C33 121.4(7) . . ?
C31 C32 C27 120.0(8) . . ?
C31 C32 C33 118.5(8) . . ?
C66 C65 C64 117.3(8) . . ?
C66 C65 C73 121.5(7) . . ?
C64 C65 C73 121.2(7) . . ?
C15 C14 N1 122.7(7) . . ?
C15 C14 C19 120.0(7) . . ?
C19 C14 N1 117.3(7) . . ?
C2 C7 C8 122.1(8) . . ?
C2 C7 C6 117.4(8) . . ?
C6 C7 C8 120.5(8) . . ?
C38 C36 H36 107.5 . . ?
C38 C36 C37 110.7(10) . . ?
C28 C36 C38 114.0(9) . . ?
C28 C36 H36 107.5 . . ?
C28 C36 C37 109.3(8) . . ?
C37 C36 H36 107.5 . . ?
C85 C83 H83 107.7 . . ?
C85 C83 C82 113.6(7) . . ?
C84 C83 H83 107.7 . . ?
C84 C83 C85 109.3(7) . . ?
C84 C83 C82 110.7(7) . . ?
C82 C83 H83 107.7 . . ?
C81 C80 H80 120.7 . . ?
C79 C80 H80 120.7 . . ?
C79 C80 C81 118.5(8) . . ?
C32 C27 N3 119.4(7) . . ?
C32 C27 C28 119.4(7) . . ?
C28 C27 N3 121.2(7) . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
C27 C28 C36 123.7(7) . . ?
C29 C28 C36 117.9(8) . . ?
C29 C28 C27 118.4(8) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C57 C59 H59 108.3 . . ?
C57 C59 C58 111.4(7) . . ?
C57 C59 C60 112.8(8) . . ?
C58 C59 H59 108.3 . . ?
C60 C59 H59 108.3 . . ?
C60 C59 C58 107.6(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C65 C64 N6 120.5(7) . . ?
C69 C64 N6 118.9(7) . . ?
C69 C64 C65 120.6(7) . . ?
C96 C95 H95 108.3 . . ?
C96 C95 C97 109.5(10) . . ?
C94 C95 C96 109.6(10) . . ?
C94 C95 H95 108.3 . . ?
C94 C95 C97 112.8(8) . . ?
C97 C95 H95 108.3 . . ?
N8 C76 N7 120.1(7) . . ?
N8 C76 H76 119.9 . . ?
N7 C76 H76 119.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N8 C77 C78 122.0(7) . . ?
C82 C77 N8 118.4(7) . . ?
C82 C77 C78 119.5(7) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
C2 C3 C9 122.5(7) . . ?
C4 C3 C2 118.4(7) . . ?
C4 C3 C9 119.0(7) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(8) . . ?
C30 C29 H29 119.1 . . ?
N3 C26 H26 120.8 . . ?
N4 C26 N3 118.3(7) . . ?
N4 C26 H26 120.8 . . ?
C89 C90 C98 122.7(8) . . ?
C91 C90 C98 118.6(7) . . ?
C91 C90 C89 118.6(8) . . ?
C16 C15 C14 118.4(8) . . ?
C16 C15 C23 118.2(7) . . ?
C14 C15 C23 123.4(7) . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C64 C69 C70 123.5(7) . . ?
C64 C69 C68 119.0(8) . . ?
C68 C69 C70 117.5(8) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121.3(9) . . ?
C55 C56 H56 119.4 . . ?
C10 C9 H9 106.5 . . ?
C3 C9 C10 112.0(8) . . ?
C3 C9 H9 106.5 . . ?
C3 C9 C11 111.2(8) . . ?
C11 C9 C10 113.5(10) . . ?
C11 C9 H9 106.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4 119.7 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C94 C93 H93 119.5 . . ?
C92 C93 C94 121.0(9) . . ?
C92 C93 H93 119.5 . . ?
C80 C81 H81 119.1 . . ?
C82 C81 C80 121.9(9) . . ?
C82 C81 H81 119.1 . . ?
N4 C39 C44 118.3(8) . . ?
C40 C39 N4 120.5(8) . . ?
C40 C39 C44 121.2(7) . . ?
C15 C23 H23 107.4 . . ?
C15 C23 C24 110.7(7) . . ?
C25 C23 C15 113.7(8) . . ?
C25 C23 H23 107.4 . . ?
C25 C23 C24 110.0(7) . . ?
C24 C23 H23 107.4 . . ?
C56 C55 H55 119.7 . . ?
C54 C55 C56 120.7(8) . . ?
C54 C55 H55 119.7 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
N5 C52 C57 123.5(7) . . ?
N5 C52 C53 116.2(7) . . ?
C57 C52 C53 120.2(7) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
C78 C79 H79 118.5 . . ?
C80 C79 C78 123.0(9) . . ?
C80 C79 H79 118.5 . . ?
C7 C8 H8 108.9 . . ?
C7 C8 C12 109.0(8) . . ?
C12 C8 H8 108.9 . . ?
C13 C8 C7 112.8(8) . . ?
C13 C8 H8 108.9 . . ?
C13 C8 C12 108.2(8) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(9) . . ?
C6 C5 H5 119.6 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.4(8) . . ?
C17 C18 H18 120.3 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.1(8) . . ?
C30 C31 H31 119.9 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C41 119.1(9) . . ?
C41 C42 H42 120.4 . . ?
N2 C1 N1 119.9(7) . . ?
N2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C92 C91 C90 121.5(8) . . ?
C92 C91 H91 119.3 . . ?
C90 C91 H91 119.3 . . ?
C39 C40 C48 122.7(7) . . ?
C41 C40 C39 118.1(10) . . ?
C41 C40 C48 119.2(9) . . ?
C14 C19 C20 120.9(7) . . ?
C18 C19 C14 119.5(7) . . ?
C18 C19 C20 119.5(8) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(8) . . ?
C31 C30 H30 119.9 . . ?
C32 C33 C35 107.6(7) . . ?
C32 C33 H33 108.1 . . ?
C35 C33 H33 108.1 . . ?
C34 C33 C32 115.3(7) . . ?
C34 C33 C35 109.4(8) . . ?
C34 C33 H33 108.1 . . ?
C71 C70 H70 107.3 . . ?
C69 C70 C71 109.9(8) . . ?
C69 C70 H70 107.3 . . ?
C69 C70 C72 111.7(7) . . ?
C72 C70 C71 113.0(7) . . ?
C72 C70 H70 107.3 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C43 C44 C45 124.9(10) . . ?
C43 C44 C39 115.3(9) . . ?
C39 C44 C45 119.8(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C20 H20 107.5 . . ?
C22 C20 C21 109.7(8) . . ?
C22 C20 C19 109.4(7) . . ?
C22 C20 H20 107.5 . . ?
C19 C20 C21 115.0(7) . . ?
C19 C20 H20 107.5 . . ?
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 . . ?
C16 C17 C18 120.0(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C42 C41 C40 121.5(10) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C78 C86 C88 113.2(8) . . ?
C78 C86 H86 107.2 . . ?
C78 C86 C87 111.9(8) . . ?
C88 C86 H86 107.2 . . ?
C88 C86 C87 109.8(8) . . ?
C87 C86 H86 107.2 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C67 C68 C69 120.7(8) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C65 C73 C75 112.1(7) . . ?
C65 C73 C74 112.5(7) . . ?
C65 C73 H73 108.0 . . ?
C75 C73 C74 107.9(7) . . ?
C75 C73 H73 108.0 . . ?
C74 C73 H73 108.0 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C77 C82 C83 119.2(7) . . ?
C81 C82 C83 120.7(8) . . ?
C81 C82 C77 119.9(8) . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.7(9) . . ?
C55 C54 H54 119.2 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.7(8) . . ?
C5 C6 H6 119.2 . . ?
C50 C48 H48 107.5 . . ?
C49 C48 C50 109.8(9) . . ?
C49 C48 H48 107.5 . . ?
C40 C48 C50 113.1(8) . . ?
C40 C48 C49 111.2(8) . . ?
C40 C48 H48 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm2 N8 C76 N7 2.1(7) . . . . ?
Sm2 N8 C77 C78 105.6(10) . . . . ?
Sm2 N8 C77 C82 -71.1(11) . . . . ?
Sm2 N5 C51 N6 8.9(7) . . . . ?
Sm2 N5 C52 C57 115.8(9) . . . . ?
Sm2 N5 C52 C53 -64.7(11) . . . . ?
Sm2 N6 C51 N5 -8.7(7) . . . . ?
Sm2 N6 C64 C65 118.4(9) . . . . ?
Sm2 N6 C64 C69 -61.2(13) . . . . ?
Sm2 N7 C89 C94 -74.2(13) . . . . ?
Sm2 N7 C89 C90 106.5(11) . . . . ?
Sm2 N7 C76 N8 -2.1(7) . . . . ?
Sm1 N2 C2 C7 122.0(9) . . . . ?
Sm1 N2 C2 C3 -56.9(12) . . . . ?
Sm1 N2 C1 N1 -9.6(7) . . . . ?
Sm1 N1 C14 C15 95.6(10) . . . . ?
Sm1 N1 C14 C19 -81.9(11) . . . . ?
Sm1 N1 C1 N2 9.7(7) . . . . ?
Sm1 N3 C27 C32 74.1(12) . . . . ?
Sm1 N3 C27 C28 -103.2(10) . . . . ?
Sm1 N3 C26 N4 -2.5(8) . . . . ?
Sm1 N4 C26 N3 2.4(8) . . . . ?
Sm1 N4 C39 C40 94.5(11) . . . . ?
Sm1 N4 C39 C44 -83.6(12) . . . . ?
N8 C77 C82 C83 -11.0(11) . . . . ?
N8 C77 C82 C81 175.1(8) . . . . ?
N2 C2 C7 C8 3.7(12) . . . . ?
N2 C2 C7 C6 -176.0(7) . . . . ?
N2 C2 C3 C9 -5.5(11) . . . . ?
N2 C2 C3 C4 175.3(7) . . . . ?
N6 C64 C69 C70 -2.5(12) . . . . ?
N6 C64 C69 C68 178.1(7) . . . . ?
N1 C14 C15 C16 174.3(7) . . . . ?
N1 C14 C15 C23 -5.1(12) . . . . ?
N1 C14 C19 C18 -176.2(7) . . . . ?
N1 C14 C19 C20 3.2(11) . . . . ?
N7 C89 C90 C98 -0.6(12) . . . . ?
N7 C89 C90 C91 177.6(8) . . . . ?
N3 C27 C28 C36 -3.5(12) . . . . ?
N3 C27 C28 C29 177.1(7) . . . . ?
N4 C39 C40 C41 -177.3(7) . . . . ?
N4 C39 C40 C48 2.9(11) . . . . ?
N4 C39 C44 C45 -3.8(11) . . . . ?
N4 C39 C44 C43 177.4(7) . . . . ?
C38 C36 C28 C27 -131.2(9) . . . . ?
C38 C36 C28 C29 48.2(12) . . . . ?
C47 C45 C44 C43 98.2(10) . . . . ?
C47 C45 C44 C39 -80.4(10) . . . . ?
C67 C66 C65 C64 0.3(13) . . . . ?
C67 C66 C65 C73 177.2(8) . . . . ?
C16 C15 C23 C25 -64.8(10) . . . . ?
C16 C15 C23 C24 59.5(10) . . . . ?
C100 C98 C90 C89 108.6(9) . . . . ?
C100 C98 C90 C91 -69.6(10) . . . . ?
C66 C67 C68 C69 -0.2(15) . . . . ?
C66 C65 C64 N6 -178.9(7) . . . . ?
C66 C65 C64 C69 0.7(12) . . . . ?
C66 C65 C73 C75 -91.0(10) . . . . ?
C66 C65 C73 C74 30.9(11) . . . . ?
C62 C61 C53 C52 -71.6(10) . . . . ?
C62 C61 C53 C54 108.5(9) . . . . ?
C78 C77 C82 C83 172.2(7) . . . . ?
C78 C77 C82 C81 -1.7(12) . . . . ?
C98 C90 C91 C92 179.9(9) . . . . ?
C61 C53 C52 N5 0.1(11) . . . . ?
C61 C53 C52 C57 179.6(7) . . . . ?
C61 C53 C54 C55 -177.6(9) . . . . ?
C94 C89 C90 C98 -179.9(8) . . . . ?
C94 C89 C90 C91 -1.8(12) . . . . ?
C51 N5 C52 C57 -51.5(10) . . . . ?
C51 N5 C52 C53 128.0(8) . . . . ?
C51 N6 C64 C65 -88.4(9) . . . . ?
C51 N6 C64 C69 92.1(9) . . . . ?
C2 N2 C1 N1 179.7(7) . . . . ?
C2 C7 C8 C12 94.3(10) . . . . ?
C2 C7 C8 C13 -145.4(8) . . . . ?
C2 C7 C6 C5 -1.0(14) . . . . ?
C2 C3 C9 C10 -135.2(10) . . . . ?
C2 C3 C9 C11 96.6(10) . . . . ?
C2 C3 C4 C5 2.4(12) . . . . ?
C43 C42 C41 C40 2.5(14) . . . . ?
C57 C56 C55 C54 1.4(14) . . . . ?
C89 N7 C76 N8 174.0(7) . . . . ?
C89 C94 C95 C96 -84.9(11) . . . . ?
C89 C94 C95 C97 152.8(10) . . . . ?
C89 C94 C93 C92 2.1(15) . . . . ?
C89 C90 C91 C92 1.7(14) . . . . ?
C32 C27 C28 C36 179.3(8) . . . . ?
C32 C27 C28 C29 -0.2(11) . . . . ?
C32 C31 C30 C29 0.9(13) . . . . ?
C65 C64 C69 C70 178.0(8) . . . . ?
C65 C64 C69 C68 -1.4(12) . . . . ?
C14 N1 C1 N2 173.4(7) . . . . ?
C14 C15 C23 C25 114.6(9) . . . . ?
C14 C15 C23 C24 -121.0(8) . . . . ?
C14 C19 C20 C21 -150.9(8) . . . . ?
C14 C19 C20 C22 85.2(9) . . . . ?
C7 C2 C3 C9 175.6(8) . . . . ?
C7 C2 C3 C4 -3.6(11) . . . . ?
C36 C28 C29 C30 179.3(8) . . . . ?
C80 C81 C82 C83 -172.8(8) . . . . ?
C80 C81 C82 C77 1.0(14) . . . . ?
C27 N3 C26 N4 174.9(7) . . . . ?
C27 C32 C31 C30 -2.2(12) . . . . ?
C27 C32 C33 C35 91.2(9) . . . . ?
C27 C32 C33 C34 -146.5(8) . . . . ?
C27 C28 C29 C30 -1.2(13) . . . . ?
C28 C29 C30 C31 0.9(13) . . . . ?
C99 C98 C90 C89 -129.4(8) . . . . ?
C99 C98 C90 C91 52.5(11) . . . . ?
C59 C57 C56 C55 -175.1(8) . . . . ?
C59 C57 C52 N5 -6.1(11) . . . . ?
C59 C57 C52 C53 174.5(7) . . . . ?
C37 C36 C28 C27 104.3(11) . . . . ?
C37 C36 C28 C29 -76.3(11) . . . . ?
C64 N6 C51 N5 -175.6(7) . . . . ?
C64 C65 C73 C75 85.8(10) . . . . ?
C64 C65 C73 C74 -152.3(8) . . . . ?
C64 C69 C70 C71 114.4(9) . . . . ?
C64 C69 C70 C72 -119.3(9) . . . . ?
C64 C69 C68 C67 1.2(14) . . . . ?
C95 C94 C89 N7 1.6(13) . . . . ?
C95 C94 C89 C90 -179.0(9) . . . . ?
C95 C94 C93 C92 -178.9(10) . . . . ?
C76 N8 C77 C78 -57.8(10) . . . . ?
C76 N8 C77 C82 125.5(8) . . . . ?
C76 N7 C89 C94 113.9(8) . . . . ?
C76 N7 C89 C90 -65.5(10) . . . . ?
C46 C45 C44 C43 -23.4(13) . . . . ?
C46 C45 C44 C39 158.0(8) . . . . ?
C77 N8 C76 N7 173.0(7) . . . . ?
C77 C78 C79 C80 0.8(13) . . . . ?
C77 C78 C86 C88 -134.3(8) . . . . ?
C77 C78 C86 C87 101.0(9) . . . . ?
C3 C2 C7 C8 -177.4(8) . . . . ?
C3 C2 C7 C6 2.9(12) . . . . ?
C3 C4 C5 C6 -0.5(14) . . . . ?
C26 N3 C27 C32 -101.0(9) . . . . ?
C26 N3 C27 C28 81.7(10) . . . . ?
C26 N4 C39 C40 -66.6(11) . . . . ?
C26 N4 C39 C44 115.3(9) . . . . ?
C15 C16 C17 C18 -2.0(14) . . . . ?
C15 C14 C19 C18 6.3(11) . . . . ?
C15 C14 C19 C20 -174.3(7) . . . . ?
C85 C83 C82 C77 166.8(8) . . . . ?
C85 C83 C82 C81 -19.4(12) . . . . ?
C56 C57 C59 C58 -72.8(9) . . . . ?
C56 C57 C59 C60 48.4(10) . . . . ?
C56 C57 C52 N5 178.4(7) . . . . ?
C56 C57 C52 C53 -1.0(11) . . . . ?
C56 C55 C54 C53 -3.0(14) . . . . ?
C9 C3 C4 C5 -176.8(8) . . . . ?
C4 C3 C9 C10 44.0(13) . . . . ?
C4 C3 C9 C11 -84.2(10) . . . . ?
C4 C5 C6 C7 -0.2(15) . . . . ?
C93 C94 C89 N7 -179.4(8) . . . . ?
C93 C94 C89 C90 -0.1(13) . . . . ?
C93 C94 C95 C96 96.1(11) . . . . ?
C93 C94 C95 C97 -26.2(16) . . . . ?
C93 C92 C91 C90 0.3(17) . . . . ?
C81 C80 C79 C78 -1.5(15) . . . . ?
C39 N4 C26 N3 172.0(8) . . . . ?
C39 C40 C41 C42 -1.6(13) . . . . ?
C39 C40 C48 C50 -131.8(8) . . . . ?
C39 C40 C48 C49 104.2(9) . . . . ?
C52 N5 C51 N6 -178.4(7) . . . . ?
C52 C57 C59 C58 111.7(8) . . . . ?
C52 C57 C59 C60 -127.1(8) . . . . ?
C52 C57 C56 C55 0.6(12) . . . . ?
C52 C53 C54 C55 2.5(13) . . . . ?
C79 C78 C77 N8 -175.9(7) . . . . ?
C79 C78 C77 C82 0.8(11) . . . . ?
C79 C78 C86 C88 46.0(11) . . . . ?
C79 C78 C86 C87 -78.8(10) . . . . ?
C79 C80 C81 C82 0.6(14) . . . . ?
C8 C7 C6 C5 179.3(9) . . . . ?
C18 C19 C20 C21 28.5(11) . . . . ?
C18 C19 C20 C22 -95.4(9) . . . . ?
C31 C32 C27 N3 -175.5(7) . . . . ?
C31 C32 C27 C28 1.8(12) . . . . ?
C31 C32 C33 C35 -85.5(9) . . . . ?
C31 C32 C33 C34 36.9(11) . . . . ?
C42 C43 C44 C45 -177.1(9) . . . . ?
C42 C43 C44 C39 1.6(14) . . . . ?
C1 N2 C2 C7 -76.3(9) . . . . ?
C1 N2 C2 C3 104.8(8) . . . . ?
C1 N1 C14 C15 -53.2(10) . . . . ?
C1 N1 C14 C19 129.4(8) . . . . ?
C84 C83 C82 C77 -69.8(9) . . . . ?
C84 C83 C82 C81 104.1(9) . . . . ?
C91 C92 C93 C94 -2.2(17) . . . . ?
C40 C39 C44 C45 178.1(8) . . . . ?
C40 C39 C44 C43 -0.7(12) . . . . ?
C19 C14 C15 C16 -8.3(11) . . . . ?
C19 C14 C15 C23 172.2(7) . . . . ?
C19 C18 C17 C16 -0.2(13) . . . . ?
C33 C32 C27 N3 7.9(11) . . . . ?
C33 C32 C27 C28 -174.8(7) . . . . ?
C33 C32 C31 C30 174.5(8) . . . . ?
C70 C69 C68 C67 -178.2(9) . . . . ?
C44 C43 C42 C41 -2.5(15) . . . . ?
C44 C39 C40 C41 0.7(12) . . . . ?
C44 C39 C40 C48 -179.0(7) . . . . ?
C17 C16 C15 C14 6.3(13) . . . . ?
C17 C16 C15 C23 -174.2(8) . . . . ?
C17 C18 C19 C14 -2.0(12) . . . . ?
C17 C18 C19 C20 178.6(8) . . . . ?
C41 C40 C48 C50 48.4(11) . . . . ?
C41 C40 C48 C49 -75.6(10) . . . . ?
C86 C78 C77 N8 4.4(12) . . . . ?
C86 C78 C77 C82 -179.0(8) . . . . ?
C86 C78 C79 C80 -179.4(9) . . . . ?
C68 C67 C66 C65 -0.6(14) . . . . ?
C68 C69 C70 C71 -66.2(11) . . . . ?
C68 C69 C70 C72 60.1(11) . . . . ?
C73 C65 C64 N6 4.2(11) . . . . ?
C73 C65 C64 C69 -176.2(7) . . . . ?
C63 C61 C53 C52 166.3(10) . . . . ?
C63 C61 C53 C54 -13.6(14) . . . . ?
C54 C53 C52 N5 -180.0(7) . . . . ?
C54 C53 C52 C57 -0.5(11) . . . . ?
C6 C7 C8 C12 -85.9(10) . . . . ?
C6 C7 C8 C13 34.3(12) . . . . ?
C48 C40 C41 C42 178.2(8) . . . . ?

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

data_csp189
_database_code_depnum_ccdc_archive 'CCDC 1818428'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_audit_creation_date             2017-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H78 As N4 O S2 Yb'
_chemical_formula_sum            'C54 H78 As N4 O S2 Yb'
_chemical_formula_weight         1111.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.5485(16)
_cell_length_b                   17.0540(7)
_cell_length_c                   21.7258(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.905(7)
_cell_angle_gamma                90
_cell_volume                     5351.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18843
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      1.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  0.7966
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed & XShape'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23186
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.068
_diffrn_reflns_theta_min         1.848
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7380
_reflns_number_total             10442
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & X-SHAPE, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      0.933
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24), C33(H33), C36(H36), C45(H45), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19),
 C29(H29), C30(H30), C31(H31), C41(H41), C42(H42), C43(H43)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.74189(2) 0.77689(2) 0.57565(2) 0.01898(3) Uani 1 1 d . . . . .
As1 As 0.67227(2) 0.72949(2) 0.70435(2) 0.02431(6) Uani 1 1 d . . . . .
S1 S 0.81299(4) 0.71271(5) 0.67944(3) 0.02668(16) Uani 1 1 d . . . . .
S2 S 0.61052(5) 0.82017(4) 0.63936(4) 0.02977(18) Uani 1 1 d . . . . .
O1 O 0.65115(13) 0.81540(11) 0.48421(9) 0.0276(5) Uani 1 1 d . . . . .
N1 N 0.65892(13) 0.65629(12) 0.56317(10) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.61579(14) 0.63609(13) 0.66329(11) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.80726(14) 0.90314(12) 0.57787(11) 0.0198(5) Uani 1 1 d . . . . .
N4 N 0.88657(13) 0.80390(12) 0.53929(11) 0.0197(5) Uani 1 1 d . . . . .
C1 C 0.61934(16) 0.61657(15) 0.60406(13) 0.0191(6) Uani 1 1 d . . . . .
H1 H 0.590020 0.568868 0.590298 0.023 Uiso 1 1 calc R . . . .
C2 C 0.88479(17) 0.87725(15) 0.55964(12) 0.0201(6) Uani 1 1 d . . . . .
H2 H 0.937815 0.910003 0.560990 0.024 Uiso 1 1 calc R . . . .
C3 C 0.64314(18) 0.62658(15) 0.50091(13) 0.0198(6) Uani 1 1 d . . . . .
C4 C 0.71900(18) 0.59809(15) 0.47301(14) 0.0252(6) Uani 1 1 d . . . . .
C5 C 0.7039(2) 0.57373(17) 0.41187(14) 0.0331(7) Uani 1 1 d . . . . .
H5 H 0.754655 0.554781 0.392447 0.040 Uiso 1 1 calc R . . . .
C6 C 0.6162(2) 0.5762(2) 0.37798(17) 0.0390(9) Uani 1 1 d . . . . .
H6 H 0.607227 0.559283 0.336033 0.047 Uiso 1 1 calc R . . . .
C7 C 0.5429(2) 0.60368(17) 0.40627(15) 0.0318(7) Uani 1 1 d . . . . .
H7 H 0.482966 0.604843 0.383448 0.038 Uiso 1 1 calc R . . . .
C8 C 0.55407(18) 0.62976(15) 0.46734(14) 0.0240(6) Uani 1 1 d . . . . .
C9 C 0.46968(18) 0.65970(17) 0.49570(15) 0.0283(7) Uani 1 1 d . . . . .
H9 H 0.491951 0.685973 0.535890 0.034 Uiso 1 1 calc R . . . .
C10 C 0.41310(18) 0.7197(2) 0.45402(15) 0.0413(8) Uani 1 1 d . . . . .
H10A H 0.454058 0.761613 0.442809 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.364685 0.742105 0.476374 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.384511 0.693583 0.416313 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.40561(19) 0.59272(19) 0.50911(17) 0.0402(8) Uani 1 1 d . . . . .
H11A H 0.387583 0.563014 0.470951 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.350157 0.614124 0.524483 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.437895 0.557962 0.540511 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.81448(17) 0.58959(16) 0.51042(14) 0.0275(7) Uani 1 1 d . . . . .
H12 H 0.825787 0.637020 0.537330 0.033 Uiso 1 1 calc R . . . .
C13 C 0.8938(2) 0.5832(2) 0.47014(17) 0.0394(9) Uani 1 1 d . . . . .
H13A H 0.888882 0.533393 0.447478 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.953250 0.585297 0.496647 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.890067 0.626801 0.440569 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.8170(2) 0.51756(19) 0.55257(17) 0.0396(9) Uani 1 1 d . . . . .
H14A H 0.768665 0.522172 0.580103 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.877716 0.514140 0.577457 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.806347 0.470215 0.527146 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.57516(18) 0.58314(16) 0.70348(13) 0.0219(6) Uani 1 1 d . . . . .
C16 C 0.62451(18) 0.51562(15) 0.72612(13) 0.0241(6) Uani 1 1 d . . . . .
C17 C 0.5815(2) 0.46710(17) 0.76534(15) 0.0354(8) Uani 1 1 d . . . . .
H17 H 0.612571 0.420766 0.780586 0.042 Uiso 1 1 calc R . . . .
C18 C 0.4963(2) 0.48319(18) 0.78294(15) 0.0365(8) Uani 1 1 d . . . . .
H18 H 0.469023 0.448131 0.809475 0.044 Uiso 1 1 calc R . . . .
C19 C 0.4502(2) 0.55058(18) 0.76198(15) 0.0343(7) Uani 1 1 d . . . . .
H19 H 0.391929 0.562370 0.775292 0.041 Uiso 1 1 calc R . . . .
C20 C 0.48785(19) 0.60165(17) 0.72156(14) 0.0259(7) Uani 1 1 d . . . . .
C21 C 0.43495(19) 0.67384(19) 0.69870(17) 0.0388(8) Uani 1 1 d . . . . .
H21 H 0.469214 0.699473 0.666885 0.047 Uiso 1 1 calc R . . . .
C22 C 0.3375(2) 0.6539(2) 0.6680(2) 0.0638(12) Uani 1 1 d . . . . .
H22A H 0.341407 0.613160 0.636555 0.096 Uiso 1 1 calc GR . . . .
H22B H 0.308702 0.700939 0.648255 0.096 Uiso 1 1 calc GR . . . .
H22C H 0.300063 0.634724 0.699438 0.096 Uiso 1 1 calc GR . . . .
C23 C 0.4300(3) 0.7322(2) 0.7517(2) 0.0654(11) Uani 1 1 d . . . . .
H23A H 0.401628 0.706782 0.785189 0.098 Uiso 1 1 calc GR . . . .
H23B H 0.392479 0.777506 0.736423 0.098 Uiso 1 1 calc GR . . . .
H23C H 0.492578 0.749728 0.767335 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.72175(19) 0.49881(17) 0.71211(15) 0.0293(7) Uani 1 1 d . . . . .
H24 H 0.737314 0.538057 0.680766 0.035 Uiso 1 1 calc R . . . .
C25 C 0.7330(2) 0.41743(19) 0.68517(18) 0.0465(10) Uani 1 1 d . . . . .
H25A H 0.718512 0.377688 0.715119 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.796998 0.410556 0.676295 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.690802 0.411669 0.646744 0.070 Uiso 1 1 calc GR . . . .
C26 C 0.7903(2) 0.5100(2) 0.77076(19) 0.0570(12) Uani 1 1 d . . . . .
H26A H 0.781068 0.561872 0.788488 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.853724 0.505939 0.760202 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.779865 0.469445 0.801100 0.086 Uiso 1 1 calc GR . . . .
C27 C 0.80046(17) 0.98159(14) 0.60144(14) 0.0212(6) Uani 1 1 d . . . . .
C28 C 0.77437(17) 1.04354(16) 0.55988(14) 0.0232(6) Uani 1 1 d . . . . .
C29 C 0.76274(18) 1.11752(16) 0.58516(15) 0.0294(7) Uani 1 1 d . . . . .
H29 H 0.744510 1.159915 0.558054 0.035 Uiso 1 1 calc R . . . .
C30 C 0.77665(19) 1.13118(16) 0.64763(16) 0.0325(7) Uani 1 1 d . . . . .
H30 H 0.767956 1.182221 0.663477 0.039 Uiso 1 1 calc R . . . .
C31 C 0.8034(2) 1.07016(17) 0.68731(16) 0.0283(7) Uani 1 1 d . . . . .
H31 H 0.813760 1.079793 0.730662 0.034 Uiso 1 1 calc R . . . .
C32 C 0.81553(17) 0.99492(16) 0.66536(14) 0.0239(6) Uani 1 1 d . . . . .
C33 C 0.84755(19) 0.93031(16) 0.71133(14) 0.0268(6) Uani 1 1 d . . . . .
H33 H 0.839059 0.879221 0.688773 0.032 Uiso 1 1 calc R . . . .
C34 C 0.7922(3) 0.9266(2) 0.76519(17) 0.0466(9) Uani 1 1 d . . . . .
H34A H 0.802375 0.974515 0.789962 0.070 Uiso 1 1 calc GR . . . .
H34B H 0.811762 0.881014 0.790974 0.070 Uiso 1 1 calc GR . . . .
H34C H 0.726290 0.921796 0.749851 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.9503(2) 0.9389(2) 0.73368(19) 0.0562(11) Uani 1 1 d . . . . .
H35A H 0.985493 0.938450 0.697959 0.084 Uiso 1 1 calc GR . . . .
H35B H 0.970490 0.895286 0.761391 0.084 Uiso 1 1 calc GR . . . .
H35C H 0.960990 0.988600 0.756077 0.084 Uiso 1 1 calc GR . . . .
C36 C 0.76370(19) 1.03265(16) 0.49074(15) 0.0302(7) Uani 1 1 d . . . . .
H36 H 0.750381 0.975897 0.482201 0.036 Uiso 1 1 calc R . . . .
C37 C 0.6841(2) 1.07976(19) 0.45629(18) 0.0460(10) Uani 1 1 d . . . . .
H37A H 0.628159 1.072390 0.476623 0.069 Uiso 1 1 calc GR . . . .
H37B H 0.672612 1.061592 0.413263 0.069 Uiso 1 1 calc GR . . . .
H37C H 0.700612 1.135496 0.456919 0.069 Uiso 1 1 calc GR . . . .
C38 C 0.8538(2) 1.0524(2) 0.46448(16) 0.0430(8) Uani 1 1 d . . . . .
H38A H 0.866439 1.108591 0.469382 0.064 Uiso 1 1 calc GR . . . .
H38B H 0.847789 1.038636 0.420376 0.064 Uiso 1 1 calc GR . . . .
H38C H 0.904808 1.022482 0.486839 0.064 Uiso 1 1 calc GR . . . .
C39 C 0.97137(14) 0.77400(18) 0.51954(12) 0.0218(5) Uani 1 1 d . . . . .
C40 C 0.98540(15) 0.78017(19) 0.45738(12) 0.0261(6) Uani 1 1 d . . . . .
C41 C 1.06417(17) 0.74520(15) 0.43777(15) 0.0318(7) Uani 1 1 d . . . . .
H41 H 1.073893 0.748329 0.395380 0.038 Uiso 1 1 calc R . . . .
C42 C 1.12757(18) 0.70643(16) 0.47906(16) 0.0362(8) Uani 1 1 d . . . . .
H42 H 1.180209 0.682295 0.465175 0.043 Uiso 1 1 calc R . . . .
C43 C 1.11410(18) 0.70292(16) 0.54061(16) 0.0358(8) Uani 1 1 d . . . . .
H43 H 1.158957 0.676909 0.568839 0.043 Uiso 1 1 calc R . . . .
C44 C 1.03701(17) 0.73611(17) 0.56318(14) 0.0297(7) Uani 1 1 d . . . . .
C45 C 1.02937(18) 0.7334(2) 0.63141(14) 0.0380(8) Uani 1 1 d . . . . .
H45 H 0.966777 0.754029 0.637504 0.046 Uiso 1 1 calc R . . . .
C46 C 1.1010(2) 0.7864(3) 0.66803(16) 0.0547(10) Uani 1 1 d . . . . .
H46A H 1.163374 0.767621 0.663284 0.082 Uiso 1 1 calc GR . . . .
H46B H 1.091809 0.785477 0.711984 0.082 Uiso 1 1 calc GR . . . .
H46C H 1.093601 0.840197 0.652300 0.082 Uiso 1 1 calc GR . . . .
C47 C 1.0361(3) 0.6498(2) 0.65767(19) 0.0553(11) Uani 1 1 d . . . . .
H47A H 0.985305 0.617990 0.637068 0.083 Uiso 1 1 calc GR . . . .
H47B H 1.031765 0.651396 0.702326 0.083 Uiso 1 1 calc GR . . . .
H47C H 1.095440 0.626565 0.650407 0.083 Uiso 1 1 calc GR . . . .
C48 C 0.92141(18) 0.82570(17) 0.40964(13) 0.0286(7) Uani 1 1 d . . . . .
H48 H 0.868858 0.846065 0.430760 0.034 Uiso 1 1 calc R . . . .
C49 C 0.9708(2) 0.8957(2) 0.38577(17) 0.0426(9) Uani 1 1 d . . . . .
H49A H 0.996920 0.928057 0.420827 0.064 Uiso 1 1 calc GR . . . .
H49B H 0.926650 0.926836 0.358225 0.064 Uiso 1 1 calc GR . . . .
H49C H 1.020671 0.877328 0.362815 0.064 Uiso 1 1 calc GR . . . .
C50 C 0.8804(2) 0.7740(2) 0.35542(14) 0.0477(8) Uani 1 1 d . . . . .
H50A H 0.929977 0.756328 0.331955 0.072 Uiso 1 1 calc GR . . . .
H50B H 0.834930 0.804310 0.328156 0.072 Uiso 1 1 calc GR . . . .
H50C H 0.849947 0.728393 0.371496 0.072 Uiso 1 1 calc GR . . . .
C51 C 0.5830(2) 0.87859(18) 0.48556(15) 0.0339(8) Uani 1 1 d . . . . .
H51A H 0.610676 0.923874 0.509593 0.041 Uiso 1 1 calc R . . . .
H51B H 0.528592 0.860115 0.504749 0.041 Uiso 1 1 calc R . . . .
C52 C 0.5552(2) 0.9014(2) 0.41857(17) 0.0414(9) Uani 1 1 d . . . . .
H52A H 0.547595 0.958899 0.414345 0.050 Uiso 1 1 calc R . . . .
H52B H 0.496525 0.875561 0.401857 0.050 Uiso 1 1 calc R . . . .
C53 C 0.6649(2) 0.79932(17) 0.42063(14) 0.0354(8) Uani 1 1 d . . . . .
H53A H 0.626564 0.754172 0.404403 0.043 Uiso 1 1 calc R . . . .
H53B H 0.730681 0.787225 0.417469 0.043 Uiso 1 1 calc R . . . .
C54 C 0.6359(3) 0.8725(2) 0.38499(18) 0.0488(10) Uani 1 1 d . . . . .
H54A H 0.615234 0.860738 0.340866 0.059 Uiso 1 1 calc R . . . .
H54B H 0.686694 0.911379 0.387677 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 S1 2.6062(7) . ?
Yb1 S2 2.5982(8) . ?
Yb1 O1 2.3429(18) . ?
Yb1 N1 2.384(2) . ?
Yb1 N3 2.352(2) . ?
Yb1 N4 2.380(2) . ?
As1 S1 2.1983(8) . ?
As1 S2 2.2107(8) . ?
As1 N2 1.957(2) . ?
O1 C51 1.467(3) . ?
O1 C53 1.446(4) . ?
N1 C1 1.305(3) . ?
N1 C3 1.437(3) . ?
N2 C1 1.336(4) . ?
N2 C15 1.432(4) . ?
N3 C2 1.316(3) . ?
N3 C27 1.440(3) . ?
N4 C2 1.328(3) . ?
N4 C39 1.447(3) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.408(4) . ?
C3 C8 1.409(3) . ?
C4 C5 1.384(4) . ?
C4 C12 1.530(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(4) . ?
C8 C9 1.526(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.538(4) . ?
C9 C11 1.524(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.534(4) . ?
C12 C14 1.530(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.414(4) . ?
C15 C20 1.410(4) . ?
C16 C17 1.389(4) . ?
C16 C24 1.510(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C20 C21 1.504(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.531(4) . ?
C21 C23 1.530(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.523(4) . ?
C24 C26 1.533(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.412(4) . ?
C27 C32 1.398(4) . ?
C28 C29 1.394(4) . ?
C28 C36 1.503(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 C33 1.522(4) . ?
C33 H33 1.0000 . ?
C33 C34 1.500(5) . ?
C33 C35 1.522(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.529(4) . ?
C36 C38 1.528(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.394(4) . ?
C39 C44 1.418(3) . ?
C40 C41 1.403(4) . ?
C40 C48 1.521(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(4) . ?
C44 C45 1.501(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.529(4) . ?
C45 C47 1.534(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.516(4) . ?
C48 C50 1.534(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.514(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C54 1.536(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.502(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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
S2 Yb1 S1 84.21(2) . . ?
O1 Yb1 S1 167.39(5) . . ?
O1 Yb1 S2 89.80(5) . . ?
O1 Yb1 N1 85.38(7) . . ?
O1 Yb1 N3 86.91(7) . . ?
O1 Yb1 N4 95.45(7) . . ?
N1 Yb1 S1 83.05(5) . . ?
N1 Yb1 S2 84.88(6) . . ?
N3 Yb1 S1 104.43(6) . . ?
N3 Yb1 S2 92.90(6) . . ?
N3 Yb1 N1 171.98(7) . . ?
N3 Yb1 N4 57.19(7) . . ?
N4 Yb1 S1 95.37(5) . . ?
N4 Yb1 S2 149.12(5) . . ?
N4 Yb1 N1 125.82(7) . . ?
S1 As1 S2 104.65(3) . . ?
N2 As1 S1 97.72(7) . . ?
N2 As1 S2 99.33(6) . . ?
As1 S1 Yb1 82.75(2) . . ?
As1 S2 Yb1 82.71(3) . . ?
C51 O1 Yb1 120.14(17) . . ?
C53 O1 Yb1 128.95(16) . . ?
C53 O1 C51 109.2(2) . . ?
C1 N1 Yb1 129.00(18) . . ?
C1 N1 C3 115.1(2) . . ?
C3 N1 Yb1 115.64(16) . . ?
C1 N2 As1 125.37(19) . . ?
C1 N2 C15 119.8(2) . . ?
C15 N2 As1 114.62(18) . . ?
C2 N3 Yb1 92.63(16) . . ?
C2 N3 C27 121.1(2) . . ?
C27 N3 Yb1 144.37(18) . . ?
C2 N4 Yb1 91.06(16) . . ?
C2 N4 C39 118.8(2) . . ?
C39 N4 Yb1 148.18(18) . . ?
N1 C1 N2 126.7(2) . . ?
N1 C1 H1 116.6 . . ?
N2 C1 H1 116.6 . . ?
N3 C2 N4 117.9(2) . . ?
N3 C2 H2 121.0 . . ?
N4 C2 H2 121.0 . . ?
C4 C3 N1 118.8(2) . . ?
C4 C3 C8 120.7(3) . . ?
C8 C3 N1 120.4(2) . . ?
C3 C4 C12 120.9(3) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C12 120.7(3) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C3 C8 C9 122.6(3) . . ?
C7 C8 C3 118.4(3) . . ?
C7 C8 C9 119.0(2) . . ?
C8 C9 H9 108.1 . . ?
C8 C9 C10 112.6(3) . . ?
C8 C9 C11 111.5(2) . . ?
C10 C9 H9 108.1 . . ?
C11 C9 H9 108.1 . . ?
C11 C9 C10 108.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 108.0 . . ?
C4 C12 C13 113.7(3) . . ?
C4 C12 C14 110.4(2) . . ?
C13 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C14 C12 C13 108.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 119.7(3) . . ?
C20 C15 N2 118.7(2) . . ?
C20 C15 C16 121.5(3) . . ?
C15 C16 C24 122.2(3) . . ?
C17 C16 C15 116.8(3) . . ?
C17 C16 C24 120.8(3) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 C16 122.8(3) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C21 122.2(3) . . ?
C19 C20 C15 118.1(3) . . ?
C19 C20 C21 119.7(3) . . ?
C20 C21 H21 108.0 . . ?
C20 C21 C22 111.8(3) . . ?
C20 C21 C23 110.7(3) . . ?
C22 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C23 C21 C22 110.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24 107.7 . . ?
C16 C24 C25 113.4(2) . . ?
C16 C24 C26 109.9(3) . . ?
C25 C24 H24 107.7 . . ?
C25 C24 C26 110.1(3) . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N3 119.5(3) . . ?
C32 C27 N3 119.7(2) . . ?
C32 C27 C28 120.8(2) . . ?
C27 C28 C36 122.3(3) . . ?
C29 C28 C27 117.5(3) . . ?
C29 C28 C36 120.2(3) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.3(3) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.3(3) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C27 C32 C33 122.2(2) . . ?
C31 C32 C27 118.7(3) . . ?
C31 C32 C33 119.0(3) . . ?
C32 C33 H33 107.4 . . ?
C32 C33 C35 110.5(2) . . ?
C34 C33 C32 113.1(3) . . ?
C34 C33 H33 107.4 . . ?
C34 C33 C35 110.7(3) . . ?
C35 C33 H33 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36 107.4 . . ?
C28 C36 C37 113.9(3) . . ?
C28 C36 C38 110.8(2) . . ?
C37 C36 H36 107.4 . . ?
C38 C36 H36 107.4 . . ?
C38 C36 C37 109.5(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N4 119.4(2) . . ?
C40 C39 C44 121.1(2) . . ?
C44 C39 N4 119.5(2) . . ?
C39 C40 C41 118.8(3) . . ?
C39 C40 C48 123.4(2) . . ?
C41 C40 C48 117.7(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 118.7 . . ?
C42 C43 C44 122.5(3) . . ?
C44 C43 H43 118.7 . . ?
C39 C44 C45 123.4(3) . . ?
C43 C44 C39 117.0(3) . . ?
C43 C44 C45 119.5(2) . . ?
C44 C45 H45 107.3 . . ?
C44 C45 C46 111.6(3) . . ?
C44 C45 C47 112.8(3) . . ?
C46 C45 H45 107.3 . . ?
C46 C45 C47 110.3(3) . . ?
C47 C45 H45 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48 107.7 . . ?
C40 C48 C50 112.3(3) . . ?
C49 C48 C40 111.0(2) . . ?
C49 C48 H48 107.7 . . ?
C49 C48 C50 110.3(3) . . ?
C50 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 H51A 110.6 . . ?
O1 C51 H51B 110.6 . . ?
O1 C51 C52 105.8(3) . . ?
H51A C51 H51B 108.7 . . ?
C52 C51 H51A 110.6 . . ?
C52 C51 H51B 110.6 . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C51 C52 C54 104.0(3) . . ?
H52A C52 H52B 109.0 . . ?
C54 C52 H52A 110.9 . . ?
C54 C52 H52B 110.9 . . ?
O1 C53 H53A 110.6 . . ?
O1 C53 H53B 110.6 . . ?
O1 C53 C54 105.8(3) . . ?
H53A C53 H53B 108.7 . . ?
C54 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C52 C54 H54A 111.4 . . ?
C52 C54 H54B 111.4 . . ?
C53 C54 C52 101.8(3) . . ?
C53 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
H54A C54 H54B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C51 C52 166.35(18) . . . . ?
Yb1 O1 C53 C54 -142.5(2) . . . . ?
Yb1 N1 C1 N2 0.9(4) . . . . ?
Yb1 N1 C3 C4 69.7(3) . . . . ?
Yb1 N1 C3 C8 -107.1(2) . . . . ?
Yb1 N3 C2 N4 11.0(3) . . . . ?
Yb1 N3 C27 C28 -112.6(3) . . . . ?
Yb1 N3 C27 C32 64.4(4) . . . . ?
Yb1 N4 C2 N3 -10.9(2) . . . . ?
Yb1 N4 C39 C40 110.1(4) . . . . ?
Yb1 N4 C39 C44 -67.4(4) . . . . ?
As1 N2 C1 N1 -1.4(4) . . . . ?
As1 N2 C15 C16 -99.5(2) . . . . ?
As1 N2 C15 C20 78.0(3) . . . . ?
O1 C51 C52 C54 -21.5(3) . . . . ?
O1 C53 C54 C52 -34.9(3) . . . . ?
N1 C3 C4 C5 -176.4(2) . . . . ?
N1 C3 C4 C12 7.2(4) . . . . ?
N1 C3 C8 C7 177.0(2) . . . . ?
N1 C3 C8 C9 -3.7(4) . . . . ?
N2 C15 C16 C17 179.4(2) . . . . ?
N2 C15 C16 C24 3.2(4) . . . . ?
N2 C15 C20 C19 -178.4(2) . . . . ?
N2 C15 C20 C21 1.7(4) . . . . ?
N3 C27 C28 C29 175.9(2) . . . . ?
N3 C27 C28 C36 -7.1(4) . . . . ?
N3 C27 C32 C31 -176.3(2) . . . . ?
N3 C27 C32 C33 5.6(4) . . . . ?
N4 C39 C40 C41 -174.7(2) . . . . ?
N4 C39 C40 C48 7.7(4) . . . . ?
N4 C39 C44 C43 175.1(2) . . . . ?
N4 C39 C44 C45 -7.7(4) . . . . ?
C1 N1 C3 C4 -115.6(3) . . . . ?
C1 N1 C3 C8 67.7(3) . . . . ?
C1 N2 C15 C16 75.3(3) . . . . ?
C1 N2 C15 C20 -107.3(3) . . . . ?
C2 N3 C27 C28 88.3(3) . . . . ?
C2 N3 C27 C32 -94.6(3) . . . . ?
C2 N4 C39 C40 -92.0(3) . . . . ?
C2 N4 C39 C44 90.6(3) . . . . ?
C3 N1 C1 N2 -173.0(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C12 C13 -161.8(3) . . . . ?
C3 C4 C12 C14 75.9(3) . . . . ?
C3 C8 C9 C10 131.6(3) . . . . ?
C3 C8 C9 C11 -106.3(3) . . . . ?
C4 C3 C8 C7 0.4(4) . . . . ?
C4 C3 C8 C9 179.6(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C4 C12 C13 22.0(4) . . . . ?
C5 C4 C12 C14 -100.4(3) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C6 C7 C8 C3 -0.9(5) . . . . ?
C6 C7 C8 C9 179.8(3) . . . . ?
C7 C8 C9 C10 -49.1(4) . . . . ?
C7 C8 C9 C11 72.9(3) . . . . ?
C8 C3 C4 C5 0.3(4) . . . . ?
C8 C3 C4 C12 -176.0(2) . . . . ?
C12 C4 C5 C6 175.9(3) . . . . ?
C15 N2 C1 N1 -175.6(2) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C24 C25 -127.3(3) . . . . ?
C15 C16 C24 C26 109.0(3) . . . . ?
C15 C20 C21 C22 124.8(3) . . . . ?
C15 C20 C21 C23 -111.7(3) . . . . ?
C16 C15 C20 C19 -1.0(4) . . . . ?
C16 C15 C20 C21 179.1(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C16 C24 C25 56.6(4) . . . . ?
C17 C16 C24 C26 -67.1(4) . . . . ?
C17 C18 C19 C20 1.9(5) . . . . ?
C18 C19 C20 C15 -1.0(4) . . . . ?
C18 C19 C20 C21 178.9(3) . . . . ?
C19 C20 C21 C22 -55.1(4) . . . . ?
C19 C20 C21 C23 68.4(4) . . . . ?
C20 C15 C16 C17 2.1(4) . . . . ?
C20 C15 C16 C24 -174.1(3) . . . . ?
C24 C16 C17 C18 175.1(3) . . . . ?
C27 N3 C2 N4 179.0(2) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C27 C28 C36 C37 143.3(3) . . . . ?
C27 C28 C36 C38 -92.7(3) . . . . ?
C27 C32 C33 C34 -132.4(3) . . . . ?
C27 C32 C33 C35 102.9(3) . . . . ?
C28 C27 C32 C31 0.7(4) . . . . ?
C28 C27 C32 C33 -177.4(2) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C28 C36 C37 -39.8(4) . . . . ?
C29 C28 C36 C38 84.3(3) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C30 C31 C32 C27 0.3(4) . . . . ?
C30 C31 C32 C33 178.4(3) . . . . ?
C31 C32 C33 C34 49.5(3) . . . . ?
C31 C32 C33 C35 -75.2(3) . . . . ?
C32 C27 C28 C29 -1.1(4) . . . . ?
C32 C27 C28 C36 175.9(2) . . . . ?
C36 C28 C29 C30 -176.4(3) . . . . ?
C39 N4 C2 N3 -179.5(2) . . . . ?
C39 C40 C41 C42 -1.0(4) . . . . ?
C39 C40 C48 C49 114.6(3) . . . . ?
C39 C40 C48 C50 -121.4(3) . . . . ?
C39 C44 C45 C46 -107.8(3) . . . . ?
C39 C44 C45 C47 127.3(3) . . . . ?
C40 C39 C44 C43 -2.3(4) . . . . ?
C40 C39 C44 C45 174.9(3) . . . . ?
C40 C41 C42 C43 -0.9(4) . . . . ?
C41 C40 C48 C49 -63.1(4) . . . . ?
C41 C40 C48 C50 60.9(3) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
C42 C43 C44 C39 0.4(4) . . . . ?
C42 C43 C44 C45 -177.0(3) . . . . ?
C43 C44 C45 C46 69.4(4) . . . . ?
C43 C44 C45 C47 -55.5(4) . . . . ?
C44 C39 C40 C41 2.7(4) . . . . ?
C44 C39 C40 C48 -174.9(3) . . . . ?
C48 C40 C41 C42 176.7(2) . . . . ?
C51 O1 C53 C54 22.6(3) . . . . ?
C51 C52 C54 C53 34.2(3) . . . . ?
C53 O1 C51 C52 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
