# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 1503451'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_audit_creation_date             2016-08-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.08.15 svn.r3327 for OlexSys, GUI svn.r5212)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H88 N5 O Sm'
_chemical_formula_sum            'C59 H88 N5 O Sm'
_chemical_formula_weight         1033.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.769(2)
_cell_length_b                   13.1625(14)
_cell_length_c                   20.932(3)
_cell_angle_alpha                76.406(10)
_cell_angle_beta                 80.735(12)
_cell_angle_gamma                63.678(9)
_cell_volume                     3058.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16787
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      1.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.9268
_exptl_absorpt_correction_T_min  0.8122
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Stoe XRED & XSHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22795
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.130
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.961
_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                8193
_reflns_number_total             11699
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         11699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      0.832
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0734
_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:
 C17(H17), C20(H20), C29(H29), C32(H32), C42(H42), C45(H45), C54(H54), C57(H57)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C15(H15), C25(H25), C26(H26), C27(H27),
 C35(H35), C38(H38), C39(H39), C40(H40), C50(H50), C51(H51), C52(H52)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.18984(2) 0.14531(2) 0.21672(2) 0.03237(6) Uani 1 1 d . . . . .
O1 O 0.09324(19) 0.2510(2) 0.13020(12) 0.0396(6) Uani 1 1 d . . . . .
N1 N 0.0653(2) 0.1544(3) 0.13729(15) 0.0385(7) Uani 1 1 d . . . . .
N2 N 0.2332(2) -0.0656(2) 0.25729(15) 0.0378(7) Uani 1 1 d . . . . .
N3 N 0.3854(2) -0.0107(2) 0.24341(15) 0.0345(7) Uani 1 1 d . . . . .
N4 N 0.2831(2) 0.2792(2) 0.19815(15) 0.0347(7) Uani 1 1 d . . . . .
N5 N 0.1211(2) 0.3123(2) 0.27096(15) 0.0360(7) Uani 1 1 d . . . . .
C1 C 0.1116(3) 0.1018(4) 0.0770(2) 0.0476(10) Uani 1 1 d . . . . .
C2 C 0.0713(4) 0.1879(4) 0.0125(2) 0.0602(12) Uani 1 1 d . . . . .
H2A H -0.0101 0.2051 0.0072 0.090 Uiso 1 1 calc GR . . . .
H2B H 0.1212 0.1543 -0.0247 0.090 Uiso 1 1 calc GR . . . .
H2C H 0.0770 0.2592 0.0139 0.090 Uiso 1 1 calc GR . . . .
C3 C 0.2443(3) 0.0535(4) 0.0759(2) 0.0509(11) Uani 1 1 d . . . . .
H3A H 0.2677 0.1172 0.0677 0.076 Uiso 1 1 calc GR . . . .
H3B H 0.2798 0.0079 0.0410 0.076 Uiso 1 1 calc GR . . . .
H3C H 0.2708 0.0043 0.1185 0.076 Uiso 1 1 calc GR . . . .
C4 C 0.0743(4) 0.0031(4) 0.0854(2) 0.0637(13) Uani 1 1 d . . . . .
H4A H 0.0987 -0.0296 0.0446 0.076 Uiso 1 1 calc R . . . .
H4B H 0.1163 -0.0586 0.1218 0.076 Uiso 1 1 calc R . . . .
C5 C -0.0561(4) 0.0386(5) 0.1001(3) 0.0788(16) Uani 1 1 d . . . . .
H5A H -0.0737 -0.0293 0.1059 0.095 Uiso 1 1 calc R . . . .
H5B H -0.0995 0.0967 0.0629 0.095 Uiso 1 1 calc R . . . .
C6 C -0.0940(4) 0.0890(5) 0.1626(2) 0.0643(13) Uani 1 1 d . . . . .
H6A H -0.0550 0.0281 0.2000 0.077 Uiso 1 1 calc R . . . .
H6B H -0.1796 0.1145 0.1716 0.077 Uiso 1 1 calc R . . . .
C7 C -0.0642(3) 0.1917(4) 0.1581(2) 0.0487(10) Uani 1 1 d . . . . .
C8 C -0.1435(3) 0.3005(4) 0.1138(2) 0.0667(13) Uani 1 1 d . . . . .
H8A H -0.1082 0.3556 0.1023 0.100 Uiso 1 1 calc GR . . . .
H8B H -0.2203 0.3352 0.1371 0.100 Uiso 1 1 calc GR . . . .
H8C H -0.1531 0.2804 0.0735 0.100 Uiso 1 1 calc GR . . . .
C9 C -0.0803(3) 0.2170(4) 0.2274(2) 0.0543(11) Uani 1 1 d . . . . .
H9A H -0.0319 0.1472 0.2569 0.081 Uiso 1 1 calc GR . . . .
H9B H -0.1628 0.2414 0.2433 0.081 Uiso 1 1 calc GR . . . .
H9C H -0.0565 0.2786 0.2265 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.3454(3) -0.0914(3) 0.26220(18) 0.0379(9) Uani 1 1 d . . . . .
H10 H 0.3973 -0.1682 0.2793 0.045 Uiso 1 1 calc R . . . .
C11 C 0.1968(3) -0.1573(3) 0.2701(2) 0.0438(9) Uani 1 1 d . . . . .
C12 C 0.1074(3) -0.1551(3) 0.3192(2) 0.0492(10) Uani 1 1 d . . . . .
C13 C 0.0698(4) -0.2427(4) 0.3318(3) 0.0640(13) Uani 1 1 d . . . . .
H13 H 0.0087 -0.2407 0.3648 0.077 Uiso 1 1 calc R . . . .
C14 C 0.1197(4) -0.3324(4) 0.2974(3) 0.0730(15) Uani 1 1 d . . . . .
H14 H 0.0940 -0.3922 0.3070 0.088 Uiso 1 1 calc R . . . .
C15 C 0.2071(4) -0.3343(4) 0.2490(3) 0.0690(14) Uani 1 1 d . . . . .
H15 H 0.2400 -0.3956 0.2250 0.083 Uiso 1 1 calc R . . . .
C16 C 0.2488(3) -0.2497(3) 0.2339(2) 0.0509(11) Uani 1 1 d . . . . .
C17 C 0.3453(3) -0.2598(4) 0.1800(2) 0.0571(12) Uani 1 1 d . . . . .
H17 H 0.3499 -0.1837 0.1671 0.069 Uiso 1 1 calc R . . . .
C18 C 0.3234(5) -0.2900(5) 0.1178(3) 0.0863(17) Uani 1 1 d . . . . .
H18A H 0.3319 -0.3697 0.1274 0.129 Uiso 1 1 calc GR . . . .
H18B H 0.3804 -0.2816 0.0820 0.129 Uiso 1 1 calc GR . . . .
H18C H 0.2440 -0.2377 0.1045 0.129 Uiso 1 1 calc GR . . . .
C19 C 0.4657(4) -0.3520(4) 0.2046(3) 0.0764(15) Uani 1 1 d . . . . .
H19A H 0.4634 -0.4276 0.2174 0.115 Uiso 1 1 calc GR . . . .
H19B H 0.4828 -0.3319 0.2427 0.115 Uiso 1 1 calc GR . . . .
H19C H 0.5268 -0.3549 0.1692 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.0594(4) -0.0667(4) 0.3633(2) 0.0552(11) Uani 1 1 d . . . . .
H20 H 0.0773 -0.0001 0.3400 0.066 Uiso 1 1 calc R . . . .
C21 C -0.0737(4) -0.0194(4) 0.3788(3) 0.0764(15) Uani 1 1 d . . . . .
H21A H -0.0931 -0.0796 0.4081 0.115 Uiso 1 1 calc GR . . . .
H21B H -0.1131 0.0047 0.3378 0.115 Uiso 1 1 calc GR . . . .
H21C H -0.1000 0.0471 0.4005 0.115 Uiso 1 1 calc GR . . . .
C22 C 0.1223(4) -0.1159(5) 0.4271(3) 0.0760(14) Uani 1 1 d . . . . .
H22A H 0.0893 -0.0584 0.4558 0.114 Uiso 1 1 calc GR . . . .
H22B H 0.2059 -0.1354 0.4170 0.114 Uiso 1 1 calc GR . . . .
H22C H 0.1120 -0.1855 0.4495 0.114 Uiso 1 1 calc GR . . . .
C23 C 0.5051(3) -0.0433(3) 0.2560(2) 0.0379(9) Uani 1 1 d . . . . .
C24 C 0.5839(3) -0.0341(3) 0.2029(2) 0.0396(9) Uani 1 1 d . . . . .
C25 C 0.7016(3) -0.0722(3) 0.2148(2) 0.0500(11) Uani 1 1 d . . . . .
H25 H 0.7560 -0.0671 0.1789 0.060 Uiso 1 1 calc R . . . .
C26 C 0.7400(3) -0.1169(3) 0.2775(3) 0.0556(12) Uani 1 1 d . . . . .
H26 H 0.8204 -0.1434 0.2844 0.067 Uiso 1 1 calc R . . . .
C27 C 0.6622(3) -0.1232(3) 0.3297(2) 0.0516(11) Uani 1 1 d . . . . .
H27 H 0.6891 -0.1530 0.3729 0.062 Uiso 1 1 calc R . . . .
C28 C 0.5426(3) -0.0862(3) 0.3206(2) 0.0425(9) Uani 1 1 d . . . . .
C29 C 0.4602(3) -0.0912(4) 0.3814(2) 0.0527(11) Uani 1 1 d . . . . .
H29 H 0.3793 -0.0591 0.3664 0.063 Uiso 1 1 calc R . . . .
C30 C 0.4593(4) -0.0157(5) 0.4275(3) 0.0841(16) Uani 1 1 d . . . . .
H30A H 0.5384 -0.0435 0.4418 0.126 Uiso 1 1 calc GR . . . .
H30B H 0.4055 -0.0197 0.4661 0.126 Uiso 1 1 calc GR . . . .
H30C H 0.4334 0.0644 0.4041 0.126 Uiso 1 1 calc GR . . . .
C31 C 0.4905(5) -0.2135(5) 0.4174(3) 0.104(2) Uani 1 1 d . . . . .
H31A H 0.4976 -0.2615 0.3861 0.156 Uiso 1 1 calc GR . . . .
H31B H 0.4286 -0.2146 0.4516 0.156 Uiso 1 1 calc GR . . . .
H31C H 0.5650 -0.2438 0.4377 0.156 Uiso 1 1 calc GR . . . .
C32 C 0.5465(3) 0.0097(3) 0.1329(2) 0.0444(10) Uani 1 1 d . . . . .
H32 H 0.4614 0.0632 0.1353 0.053 Uiso 1 1 calc R . . . .
C33 C 0.6103(3) 0.0782(4) 0.0891(2) 0.0575(11) Uani 1 1 d . . . . .
H33A H 0.6022 0.1407 0.1101 0.086 Uiso 1 1 calc GR . . . .
H33B H 0.5761 0.1109 0.0462 0.086 Uiso 1 1 calc GR . . . .
H33C H 0.6934 0.0270 0.0830 0.086 Uiso 1 1 calc GR . . . .
C34 C 0.5583(4) -0.0887(4) 0.1019(2) 0.0606(12) Uani 1 1 d . . . . .
H34A H 0.6405 -0.1447 0.1002 0.091 Uiso 1 1 calc GR . . . .
H34B H 0.5315 -0.0582 0.0572 0.091 Uiso 1 1 calc GR . . . .
H34C H 0.5105 -0.1267 0.1284 0.091 Uiso 1 1 calc GR . . . .
C35 C 0.2004(3) 0.3453(3) 0.23595(19) 0.0358(9) Uani 1 1 d . . . . .
H35 H 0.1976 0.4178 0.2381 0.043 Uiso 1 1 calc R . . . .
C36 C 0.3713(3) 0.3182(3) 0.16632(19) 0.0353(8) Uani 1 1 d . . . . .
C37 C 0.3711(3) 0.3586(3) 0.0986(2) 0.0398(9) Uani 1 1 d . . . . .
C38 C 0.4575(3) 0.3961(3) 0.0683(2) 0.0462(10) Uani 1 1 d . . . . .
H38 H 0.4603 0.4225 0.0221 0.055 Uiso 1 1 calc R . . . .
C39 C 0.5391(3) 0.3949(4) 0.1058(2) 0.0538(11) Uani 1 1 d . . . . .
H39 H 0.5948 0.4240 0.0853 0.065 Uiso 1 1 calc R . . . .
C40 C 0.5394(3) 0.3525(3) 0.1715(2) 0.0478(11) Uani 1 1 d . . . . .
H40 H 0.5970 0.3505 0.1959 0.057 Uiso 1 1 calc R . . . .
C41 C 0.4573(3) 0.3115(3) 0.2042(2) 0.0407(9) Uani 1 1 d . . . . .
C42 C 0.4645(3) 0.2597(3) 0.2769(2) 0.0453(10) Uani 1 1 d . . . . .
H42 H 0.4227 0.2085 0.2867 0.054 Uiso 1 1 calc R . . . .
C43 C 0.5903(3) 0.1854(4) 0.2965(2) 0.0585(12) Uani 1 1 d . . . . .
H43A H 0.6301 0.2351 0.2944 0.088 Uiso 1 1 calc GR . . . .
H43B H 0.6319 0.1314 0.2661 0.088 Uiso 1 1 calc GR . . . .
H43C H 0.5898 0.1422 0.3415 0.088 Uiso 1 1 calc GR . . . .
C44 C 0.4048(4) 0.3507(4) 0.3212(2) 0.0647(13) Uani 1 1 d . . . . .
H44A H 0.4410 0.4050 0.3110 0.097 Uiso 1 1 calc GR . . . .
H44B H 0.4139 0.3127 0.3675 0.097 Uiso 1 1 calc GR . . . .
H44C H 0.3213 0.3926 0.3132 0.097 Uiso 1 1 calc GR . . . .
C45 C 0.2788(3) 0.3652(4) 0.0581(2) 0.0479(10) Uani 1 1 d . . . . .
H45 H 0.2470 0.3090 0.0830 0.057 Uiso 1 1 calc R . . . .
C46 C 0.3247(4) 0.3343(5) -0.0101(3) 0.0767(15) Uani 1 1 d . . . . .
H46A H 0.3556 0.3886 -0.0360 0.115 Uiso 1 1 calc GR . . . .
H46B H 0.2608 0.3386 -0.0325 0.115 Uiso 1 1 calc GR . . . .
H46C H 0.3872 0.2558 -0.0054 0.115 Uiso 1 1 calc GR . . . .
C47 C 0.1775(4) 0.4848(5) 0.0506(3) 0.096(2) Uani 1 1 d . . . . .
H47A H 0.1420 0.5015 0.0942 0.144 Uiso 1 1 calc GR . . . .
H47B H 0.1187 0.4876 0.0246 0.144 Uiso 1 1 calc GR . . . .
H47C H 0.2067 0.5424 0.0282 0.144 Uiso 1 1 calc GR . . . .
C48 C 0.0351(3) 0.3929(3) 0.31048(19) 0.0389(9) Uani 1 1 d . . . . .
C49 C 0.0503(3) 0.3704(3) 0.3778(2) 0.0442(10) Uani 1 1 d . . . . .
C50 C -0.0306(4) 0.4489(4) 0.4162(2) 0.0585(12) Uani 1 1 d . . . . .
H50 H -0.0225 0.4340 0.4623 0.070 Uiso 1 1 calc R . . . .
C51 C -0.1214(4) 0.5471(4) 0.3886(3) 0.0650(13) Uani 1 1 d . . . . .
H51 H -0.1742 0.6007 0.4152 0.078 Uiso 1 1 calc R . . . .
C52 C -0.1357(3) 0.5675(4) 0.3223(3) 0.0589(12) Uani 1 1 d . . . . .
H52 H -0.2001 0.6344 0.3038 0.071 Uiso 1 1 calc R . . . .
C53 C -0.0572(3) 0.4918(3) 0.2814(2) 0.0485(10) Uani 1 1 d . . . . .
C54 C -0.0781(4) 0.5218(4) 0.2093(2) 0.0598(12) Uani 1 1 d . . . . .
H54 H -0.0234 0.4539 0.1888 0.072 Uiso 1 1 calc R . . . .
C55 C -0.2044(4) 0.5485(5) 0.1964(3) 0.0854(17) Uani 1 1 d . . . . .
H55A H -0.2217 0.4823 0.2176 0.128 Uiso 1 1 calc GR . . . .
H55B H -0.2120 0.5634 0.1489 0.128 Uiso 1 1 calc GR . . . .
H55C H -0.2596 0.6166 0.2147 0.128 Uiso 1 1 calc GR . . . .
C56 C -0.0504(5) 0.6251(4) 0.1754(3) 0.0832(16) Uani 1 1 d . . . . .
H56A H -0.1044 0.6933 0.1938 0.125 Uiso 1 1 calc GR . . . .
H56B H -0.0594 0.6402 0.1280 0.125 Uiso 1 1 calc GR . . . .
H56C H 0.0303 0.6074 0.1827 0.125 Uiso 1 1 calc GR . . . .
C57 C 0.1509(4) 0.2613(4) 0.4095(2) 0.0530(11) Uani 1 1 d . . . . .
H57 H 0.2196 0.2450 0.3765 0.064 Uiso 1 1 calc R . . . .
C58 C 0.1192(4) 0.1601(4) 0.4218(3) 0.0766(14) Uani 1 1 d . . . . .
H58A H 0.0524 0.1724 0.4544 0.115 Uiso 1 1 calc GR . . . .
H58B H 0.1863 0.0892 0.4384 0.115 Uiso 1 1 calc GR . . . .
H58C H 0.0982 0.1531 0.3805 0.115 Uiso 1 1 calc GR . . . .
C59 C 0.1907(5) 0.2707(5) 0.4720(3) 0.0848(17) Uani 1 1 d . . . . .
H59A H 0.2100 0.3372 0.4630 0.127 Uiso 1 1 calc GR . . . .
H59B H 0.2601 0.2002 0.4862 0.127 Uiso 1 1 calc GR . . . .
H59C H 0.1276 0.2808 0.5068 0.127 Uiso 1 1 calc GR . . . .


_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 O1 2.179(2) . ?
Sm1 N1 2.428(3) . ?
Sm1 N2 2.533(3) . ?
Sm1 N3 2.475(3) . ?
Sm1 N4 2.462(3) . ?
Sm1 N5 2.455(3) . ?
O1 N1 1.436(4) . ?
N1 C1 1.493(5) . ?
N1 C7 1.522(4) . ?
N2 C10 1.334(4) . ?
N2 C11 1.431(4) . ?
N3 C10 1.328(4) . ?
N3 C23 1.443(4) . ?
N4 C35 1.319(4) . ?
N4 C36 1.445(4) . ?
N5 C35 1.324(4) . ?
N5 C48 1.451(4) . ?
C1 C2 1.535(6) . ?
C1 C3 1.522(5) . ?
C1 C4 1.536(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.518(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.538(6) . ?
C7 C8 1.526(6) . ?
C7 C9 1.525(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C11 C12 1.404(5) . ?
C11 C16 1.432(5) . ?
C12 C13 1.391(6) . ?
C12 C20 1.507(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(6) . ?
C16 C17 1.512(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.547(7) . ?
C17 C19 1.551(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.537(6) . ?
C20 C22 1.524(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.395(5) . ?
C23 C28 1.410(6) . ?
C24 C25 1.401(5) . ?
C24 C32 1.514(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.413(5) . ?
C28 C29 1.524(6) . ?
C29 H29 1.0000 . ?
C29 C30 1.535(6) . ?
C29 C31 1.510(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.530(5) . ?
C32 C34 1.521(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C36 C37 1.393(5) . ?
C36 C41 1.415(5) . ?
C37 C38 1.404(5) . ?
C37 C45 1.520(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(5) . ?
C41 C42 1.514(6) . ?
C42 H42 1.0000 . ?
C42 C43 1.528(5) . ?
C42 C44 1.535(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.528(6) . ?
C45 C47 1.524(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.397(6) . ?
C48 C53 1.397(5) . ?
C49 C50 1.399(5) . ?
C49 C57 1.532(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.376(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.403(5) . ?
C53 C54 1.505(6) . ?
C54 H54 1.0000 . ?
C54 C55 1.546(6) . ?
C54 C56 1.539(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.514(6) . ?
C57 C59 1.525(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 N1 35.80(9) . . ?
O1 Sm1 N2 124.09(9) . . ?
O1 Sm1 N3 138.94(9) . . ?
O1 Sm1 N4 86.69(9) . . ?
O1 Sm1 N5 92.07(9) . . ?
N1 Sm1 N2 89.02(10) . . ?
N1 Sm1 N3 126.31(9) . . ?
N1 Sm1 N4 121.61(10) . . ?
N1 Sm1 N5 117.00(9) . . ?
N3 Sm1 N2 55.00(9) . . ?
N4 Sm1 N2 141.22(9) . . ?
N4 Sm1 N3 86.46(9) . . ?
N5 Sm1 N2 134.04(10) . . ?
N5 Sm1 N3 116.57(9) . . ?
N5 Sm1 N4 55.77(9) . . ?
N1 O1 Sm1 81.58(16) . . ?
O1 N1 Sm1 62.62(14) . . ?
O1 N1 C1 109.0(3) . . ?
O1 N1 C7 108.9(3) . . ?
C1 N1 Sm1 123.4(2) . . ?
C1 N1 C7 118.1(3) . . ?
C7 N1 Sm1 117.1(2) . . ?
C10 N2 Sm1 90.8(2) . . ?
C10 N2 C11 118.9(3) . . ?
C11 N2 Sm1 150.0(2) . . ?
C10 N3 Sm1 93.44(19) . . ?
C10 N3 C23 117.1(3) . . ?
C23 N3 Sm1 148.3(2) . . ?
C35 N4 Sm1 91.2(2) . . ?
C35 N4 C36 116.8(3) . . ?
C36 N4 Sm1 151.8(2) . . ?
C35 N5 Sm1 91.4(2) . . ?
C35 N5 C48 115.4(3) . . ?
C48 N5 Sm1 152.0(2) . . ?
N1 C1 C2 113.9(3) . . ?
N1 C1 C3 106.0(3) . . ?
N1 C1 C4 107.0(3) . . ?
C2 C1 C4 111.4(3) . . ?
C3 C1 C2 108.4(3) . . ?
C3 C1 C4 109.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 108.7 . . ?
C1 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C1 114.2(4) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C4 C5 C6 108.9(4) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C7 112.7(4) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
N1 C7 C6 108.3(3) . . ?
N1 C7 C8 113.3(3) . . ?
N1 C7 C9 106.2(3) . . ?
C8 C7 C6 112.7(4) . . ?
C8 C7 C9 108.3(4) . . ?
C9 C7 C6 107.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10 119.7 . . ?
N3 C10 N2 120.7(3) . . ?
N3 C10 H10 119.7 . . ?
N2 C11 C16 121.6(3) . . ?
C12 C11 N2 118.6(3) . . ?
C12 C11 C16 119.8(3) . . ?
C11 C12 C20 121.4(3) . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 C20 118.9(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C17 123.9(3) . . ?
C15 C16 C11 117.8(4) . . ?
C15 C16 C17 118.4(4) . . ?
C16 C17 H17 108.0 . . ?
C16 C17 C18 113.0(4) . . ?
C16 C17 C19 111.3(4) . . ?
C18 C17 H17 108.0 . . ?
C18 C17 C19 108.5(3) . . ?
C19 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.3 . . ?
C12 C20 C21 114.5(4) . . ?
C12 C20 C22 110.1(4) . . ?
C21 C20 H20 107.3 . . ?
C22 C20 H20 107.3 . . ?
C22 C20 C21 110.0(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N3 118.9(3) . . ?
C24 C23 C28 120.4(3) . . ?
C28 C23 N3 120.7(3) . . ?
C23 C24 C25 118.8(4) . . ?
C23 C24 C32 121.5(3) . . ?
C25 C24 C32 119.6(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 118.3(4) . . ?
C23 C28 C29 123.4(3) . . ?
C27 C28 C29 118.2(4) . . ?
C28 C29 H29 107.7 . . ?
C28 C29 C30 110.7(4) . . ?
C30 C29 H29 107.7 . . ?
C31 C29 C28 111.8(4) . . ?
C31 C29 H29 107.7 . . ?
C31 C29 C30 111.0(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32 107.0 . . ?
C24 C32 C33 113.8(3) . . ?
C24 C32 C34 110.8(3) . . ?
C33 C32 H32 107.0 . . ?
C34 C32 H32 107.0 . . ?
C34 C32 C33 110.7(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 N5 121.0(3) . . ?
N4 C35 H35 119.5 . . ?
N5 C35 H35 119.5 . . ?
C37 C36 N4 118.7(3) . . ?
C37 C36 C41 121.8(3) . . ?
C41 C36 N4 119.4(3) . . ?
C36 C37 C38 118.1(4) . . ?
C36 C37 C45 121.6(3) . . ?
C38 C37 C45 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 121.9(4) . . ?
C41 C40 H40 119.0 . . ?
C36 C41 C42 122.7(3) . . ?
C40 C41 C36 117.3(4) . . ?
C40 C41 C42 120.0(3) . . ?
C41 C42 H42 107.4 . . ?
C41 C42 C43 112.8(3) . . ?
C41 C42 C44 113.0(3) . . ?
C43 C42 H42 107.4 . . ?
C43 C42 C44 108.5(3) . . ?
C44 C42 H42 107.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45 107.5 . . ?
C37 C45 C46 114.4(3) . . ?
C37 C45 C47 110.4(4) . . ?
C46 C45 H45 107.5 . . ?
C47 C45 H45 107.5 . . ?
C47 C45 C46 109.1(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 N5 117.8(3) . . ?
C53 C48 N5 120.8(3) . . ?
C53 C48 C49 121.4(3) . . ?
C48 C49 C50 118.4(4) . . ?
C48 C49 C57 121.2(3) . . ?
C50 C49 C57 120.4(4) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(4) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.5(4) . . ?
C53 C52 H52 119.2 . . ?
C48 C53 C52 117.8(4) . . ?
C48 C53 C54 124.2(3) . . ?
C52 C53 C54 118.1(4) . . ?
C53 C54 H54 107.9 . . ?
C53 C54 C55 112.9(4) . . ?
C53 C54 C56 110.5(4) . . ?
C55 C54 H54 107.9 . . ?
C56 C54 H54 107.9 . . ?
C56 C54 C55 109.5(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C57 H57 106.9 . . ?
C58 C57 C49 109.6(4) . . ?
C58 C57 H57 106.9 . . ?
C58 C57 C59 110.9(4) . . ?
C59 C57 C49 115.2(4) . . ?
C59 C57 H57 106.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 N1 C1 -118.5(2) . . . . ?
Sm1 O1 N1 C7 111.4(2) . . . . ?
Sm1 N1 C1 C2 -122.8(3) . . . . ?
Sm1 N1 C1 C3 -3.7(4) . . . . ?
Sm1 N1 C1 C4 113.6(3) . . . . ?
Sm1 N1 C7 C6 -114.2(3) . . . . ?
Sm1 N1 C7 C8 120.1(3) . . . . ?
Sm1 N1 C7 C9 1.2(4) . . . . ?
Sm1 N2 C10 N3 -3.3(3) . . . . ?
Sm1 N2 C11 C12 -66.3(6) . . . . ?
Sm1 N2 C11 C16 113.4(5) . . . . ?
Sm1 N3 C10 N2 3.4(3) . . . . ?
Sm1 N3 C23 C24 -76.9(5) . . . . ?
Sm1 N3 C23 C28 104.5(5) . . . . ?
Sm1 N4 C35 N5 8.2(4) . . . . ?
Sm1 N4 C36 C37 65.0(6) . . . . ?
Sm1 N4 C36 C41 -113.2(5) . . . . ?
Sm1 N5 C35 N4 -8.2(4) . . . . ?
Sm1 N5 C48 C49 96.3(5) . . . . ?
Sm1 N5 C48 C53 -86.0(6) . . . . ?
O1 N1 C1 C2 -53.6(4) . . . . ?
O1 N1 C1 C3 65.5(4) . . . . ?
O1 N1 C1 C4 -177.2(3) . . . . ?
O1 N1 C7 C6 177.6(3) . . . . ?
O1 N1 C7 C8 51.8(4) . . . . ?
O1 N1 C7 C9 -67.0(4) . . . . ?
N1 C1 C4 C5 54.3(5) . . . . ?
N2 C11 C12 C13 179.2(4) . . . . ?
N2 C11 C12 C20 -7.0(6) . . . . ?
N2 C11 C16 C15 -179.2(4) . . . . ?
N2 C11 C16 C17 0.3(6) . . . . ?
N3 C23 C24 C25 -176.3(3) . . . . ?
N3 C23 C24 C32 0.3(5) . . . . ?
N3 C23 C28 C27 176.4(3) . . . . ?
N3 C23 C28 C29 -5.6(5) . . . . ?
N4 C36 C37 C38 -179.9(3) . . . . ?
N4 C36 C37 C45 1.5(5) . . . . ?
N4 C36 C41 C40 -178.7(3) . . . . ?
N4 C36 C41 C42 2.8(5) . . . . ?
N5 C48 C49 C50 178.6(3) . . . . ?
N5 C48 C49 C57 -2.9(5) . . . . ?
N5 C48 C53 C52 -178.5(3) . . . . ?
N5 C48 C53 C54 1.8(6) . . . . ?
C1 N1 C7 C6 52.7(4) . . . . ?
C1 N1 C7 C8 -73.1(4) . . . . ?
C1 N1 C7 C9 168.1(3) . . . . ?
C1 C4 C5 C6 -58.3(6) . . . . ?
C2 C1 C4 C5 -70.9(5) . . . . ?
C3 C1 C4 C5 168.9(4) . . . . ?
C4 C5 C6 C7 57.0(6) . . . . ?
C5 C6 C7 N1 -52.9(5) . . . . ?
C5 C6 C7 C8 73.2(5) . . . . ?
C5 C6 C7 C9 -167.4(4) . . . . ?
C7 N1 C1 C2 71.2(4) . . . . ?
C7 N1 C1 C3 -169.7(3) . . . . ?
C7 N1 C1 C4 -52.4(4) . . . . ?
C10 N2 C11 C12 122.8(4) . . . . ?
C10 N2 C11 C16 -57.5(5) . . . . ?
C10 N3 C23 C24 120.4(4) . . . . ?
C10 N3 C23 C28 -58.3(4) . . . . ?
C11 N2 C10 N3 172.1(3) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C11 C12 C20 C21 141.0(4) . . . . ?
C11 C12 C20 C22 -94.5(5) . . . . ?
C11 C16 C17 C18 -133.9(4) . . . . ?
C11 C16 C17 C19 103.8(5) . . . . ?
C12 C11 C16 C15 0.5(6) . . . . ?
C12 C11 C16 C17 179.9(4) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C13 C12 C20 C21 -45.2(6) . . . . ?
C13 C12 C20 C22 79.3(5) . . . . ?
C13 C14 C15 C16 1.0(8) . . . . ?
C14 C15 C16 C11 -0.8(7) . . . . ?
C14 C15 C16 C17 179.8(5) . . . . ?
C15 C16 C17 C18 45.5(6) . . . . ?
C15 C16 C17 C19 -76.8(5) . . . . ?
C16 C11 C12 C13 -0.4(6) . . . . ?
C16 C11 C12 C20 173.4(4) . . . . ?
C20 C12 C13 C14 -173.2(5) . . . . ?
C23 N3 C10 N2 174.4(3) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C23 C24 C32 C33 146.5(3) . . . . ?
C23 C24 C32 C34 -87.9(4) . . . . ?
C23 C28 C29 C30 -117.9(4) . . . . ?
C23 C28 C29 C31 117.7(5) . . . . ?
C24 C23 C28 C27 -2.3(5) . . . . ?
C24 C23 C28 C29 175.7(3) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C25 C24 C32 C33 -37.0(5) . . . . ?
C25 C24 C32 C34 88.6(4) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C26 C27 C28 C23 0.6(6) . . . . ?
C26 C27 C28 C29 -177.6(4) . . . . ?
C27 C28 C29 C30 60.1(5) . . . . ?
C27 C28 C29 C31 -64.3(5) . . . . ?
C28 C23 C24 C25 2.4(5) . . . . ?
C28 C23 C24 C32 178.9(3) . . . . ?
C32 C24 C25 C26 -177.4(4) . . . . ?
C35 N4 C36 C37 -108.6(4) . . . . ?
C35 N4 C36 C41 73.2(4) . . . . ?
C35 N5 C48 C49 -101.3(4) . . . . ?
C35 N5 C48 C53 76.5(4) . . . . ?
C36 N4 C35 N5 -174.8(3) . . . . ?
C36 C37 C38 C39 -1.4(5) . . . . ?
C36 C37 C45 C46 -142.3(4) . . . . ?
C36 C37 C45 C47 94.0(5) . . . . ?
C36 C41 C42 C43 139.2(3) . . . . ?
C36 C41 C42 C44 -97.3(4) . . . . ?
C37 C36 C41 C40 3.1(5) . . . . ?
C37 C36 C41 C42 -175.4(3) . . . . ?
C37 C38 C39 C40 3.1(6) . . . . ?
C38 C37 C45 C46 39.1(5) . . . . ?
C38 C37 C45 C47 -84.5(5) . . . . ?
C38 C39 C40 C41 -1.7(6) . . . . ?
C39 C40 C41 C36 -1.4(5) . . . . ?
C39 C40 C41 C42 177.1(4) . . . . ?
C40 C41 C42 C43 -39.2(5) . . . . ?
C40 C41 C42 C44 84.3(4) . . . . ?
C41 C36 C37 C38 -1.7(5) . . . . ?
C41 C36 C37 C45 179.7(3) . . . . ?
C45 C37 C38 C39 177.2(4) . . . . ?
C48 N5 C35 N4 179.9(3) . . . . ?
C48 C49 C50 C51 -1.4(6) . . . . ?
C48 C49 C57 C58 -80.1(5) . . . . ?
C48 C49 C57 C59 154.1(4) . . . . ?
C48 C53 C54 C55 128.0(4) . . . . ?
C48 C53 C54 C56 -109.0(4) . . . . ?
C49 C48 C53 C52 -0.8(6) . . . . ?
C49 C48 C53 C54 179.4(4) . . . . ?
C49 C50 C51 C52 1.9(7) . . . . ?
C50 C49 C57 C58 98.5(5) . . . . ?
C50 C49 C57 C59 -27.4(6) . . . . ?
C50 C51 C52 C53 -1.9(7) . . . . ?
C51 C52 C53 C48 1.4(6) . . . . ?
C51 C52 C53 C54 -178.9(4) . . . . ?
C52 C53 C54 C55 -51.7(5) . . . . ?
C52 C53 C54 C56 71.3(5) . . . . ?
C53 C48 C49 C50 0.8(6) . . . . ?
C53 C48 C49 C57 179.4(4) . . . . ?
C57 C49 C50 C51 -179.9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 404.8 59.5 ?
2 0.281 0.764 0.972 7.3 0.0 ?
3 0.719 0.236 0.028 7.3 0.0 ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1503452'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_audit_creation_date             2016-08-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.08.15 svn.r3327 for OlexSys, GUI svn.r5212)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C118 H171 As5 Fe N8 O2 Sm2, C7 H16'
_chemical_formula_sum            'C125 H187 As5 Fe N8 O2 Sm2'
_chemical_formula_weight         2564.96
_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'
Fe Fe 0.3463 0.8444 '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'
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                   13.1985(10)
_cell_length_b                   20.5277(9)
_cell_length_c                   24.6698(12)
_cell_angle_alpha                108.733(4)
_cell_angle_beta                 93.697(5)
_cell_angle_gamma                93.654(5)
_cell_volume                     6291.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24720
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      1.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Stoe XRED & XShape'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43132
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.382
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         1.573
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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                13905
_reflns_number_total             22528
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         22528
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      0.863
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0709
_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. Uiso/Uaniso restraints and constraints
O1 \\sim C1 \\sim C2: within 2A with sigma of 0.0008 and sigma for terminal
atoms of 0.0016
C37 \\sim C38 \\sim C39: within 2A with sigma of 0.008 and sigma for terminal
atoms of 0.016
C22 \\sim C23 \\sim C24: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
3.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C34(H34), C37(H37), C47(H47), C50(H50), C59(H59),
 C62(H62), C72(H72), C75(H75), C84(H84), C87(H87), C97(H97), C100(H100),
 C109(H109), C112(H112)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C115(H11P,H11Q),
 C116(H11R,H11S), C117(H11T,H11U), C118(H11V,H11W), C120(H12D,H12E), C121(H12F,
 H12G), C122(H12H,H12I), C123(H12J,H12K), C124(H12L,H12M)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32),
 C40(H40), C43(H43), C44(H44), C45(H45), C55(H55), C56(H56), C57(H57), C65(H65),
  C68(H68), C69(H69), C70(H70), C80(H80), C81(H81), C82(H82), C90(H90),
 C93(H93), C94(H94), C95(H95), C105(H105), C106(H106), C107(H107)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C98(H98A,
 H98B,H98C), C99(H99A,H99B,H99C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I),
 C110(H11D,H11E,H11F), C111(H11G,H11H,H11I), C113(H11J,H11K,H11L), C114(H11M,
 H11N,H11O), C119(H11X,H11Y,H), C125(H12N,H12O,H12P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.53190(2) 0.78982(2) 0.29478(2) 0.02867(6) Uani 1 1 d . . . . .
Sm2 Sm 0.86507(2) 0.27002(2) 0.20908(2) 0.02764(6) Uani 1 1 d . . . . .
As1 As 0.68121(4) 0.67862(3) 0.26044(2) 0.03681(12) Uani 1 1 d . . . . .
As2 As 0.59986(4) 0.70262(3) 0.17755(2) 0.03605(12) Uani 1 1 d . . . . .
As3 As 0.66434(4) 0.82264(3) 0.20556(2) 0.04154(13) Uani 1 1 d . . . . .
As4 As 0.83853(4) 0.81425(3) 0.23478(3) 0.04995(15) Uani 1 1 d . . . . .
As5 As 0.83808(4) 0.69466(3) 0.21907(2) 0.04216(13) Uani 1 1 d . . . . .
Fe1 Fe 0.75673(5) 0.73100(4) 0.14417(3) 0.03630(17) Uani 1 1 d . . . . .
O1 O 0.8324(2) 0.37196(16) 0.24304(14) 0.0378(6) Uani 1 1 d . U . . .
O2 O 1.0451(2) 0.31082(18) 0.24983(15) 0.0411(9) Uani 1 1 d . . . . .
N1 N 0.5866(3) 0.8280(2) 0.39417(17) 0.0332(9) Uani 1 1 d . . . . .
N2 N 0.5800(3) 0.91121(19) 0.35172(17) 0.0349(9) Uani 1 1 d . . . . .
N3 N 0.3523(3) 0.7835(2) 0.27199(19) 0.0385(10) Uani 1 1 d . . . . .
N4 N 0.4146(3) 0.6855(2) 0.27937(18) 0.0368(10) Uani 1 1 d . . . . .
N5 N 0.7853(3) 0.2197(2) 0.10989(16) 0.0305(9) Uani 1 1 d . . . . .
N6 N 0.9487(3) 0.2669(2) 0.12191(17) 0.0342(9) Uani 1 1 d . . . . .
N7 N 0.8860(3) 0.19249(19) 0.26491(16) 0.0304(9) Uani 1 1 d . . . . .
N8 N 0.7222(3) 0.21485(19) 0.24574(16) 0.0293(9) Uani 1 1 d . . . . .
C1 C 0.8172(4) 0.4346(2) 0.2649(2) 0.0342(6) Uani 1 1 d . U . . .
H1A H 0.8843 0.4614 0.2703 0.041 Uiso 1 1 calc R . . . .
H1B H 0.7961 0.4404 0.3039 0.041 Uiso 1 1 calc R . . . .
C2 C 0.7440(4) 0.4693(2) 0.2375(2) 0.0349(7) Uani 1 1 d . U . . .
H2A H 0.6747 0.4478 0.2375 0.042 Uiso 1 1 calc R . . . .
H2B H 0.7584 0.4588 0.1968 0.042 Uiso 1 1 calc R . . . .
C3 C 0.7419(4) 0.5468(2) 0.2632(2) 0.0429(13) Uani 1 1 d . . . . .
H3A H 0.8108 0.5692 0.2636 0.051 Uiso 1 1 calc R . . . .
H3B H 0.7250 0.5582 0.3036 0.051 Uiso 1 1 calc R . . . .
C4 C 0.6657(4) 0.5764(3) 0.2309(2) 0.0406(12) Uani 1 1 d . . . . .
H4A H 0.5956 0.5597 0.2352 0.049 Uiso 1 1 calc R . . . .
H4B H 0.6762 0.5602 0.1895 0.049 Uiso 1 1 calc R . . . .
C5 C 0.7651(5) 0.6519(3) 0.0697(2) 0.0547(15) Uani 1 1 d . . . . .
C6 C 0.8637(5) 0.6887(3) 0.0865(2) 0.0539(15) Uani 1 1 d . . . . .
C7 C 0.8548(4) 0.7580(3) 0.0876(2) 0.0452(13) Uani 1 1 d . . . . .
C8 C 0.7520(4) 0.7641(3) 0.0712(2) 0.0421(13) Uani 1 1 d . . . . .
C9 C 0.6960(4) 0.6986(3) 0.0596(2) 0.0477(14) Uani 1 1 d . . . . .
C10 C 0.7395(7) 0.5760(3) 0.0584(3) 0.090(3) Uani 1 1 d . . . . .
H10A H 0.7736 0.5623 0.0891 0.135 Uiso 1 1 calc GR . . . .
H10B H 0.7628 0.5496 0.0214 0.135 Uiso 1 1 calc GR . . . .
H10C H 0.6656 0.5664 0.0574 0.135 Uiso 1 1 calc GR . . . .
C11 C 0.9620(5) 0.6595(5) 0.0970(3) 0.087(3) Uani 1 1 d . . . . .
H11A H 0.9997 0.6905 0.1324 0.131 Uiso 1 1 calc GR . . . .
H11B H 1.0032 0.6551 0.0646 0.131 Uiso 1 1 calc GR . . . .
H11C H 0.9470 0.6139 0.1010 0.131 Uiso 1 1 calc GR . . . .
C12 C 0.9415(5) 0.8113(4) 0.0973(3) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.9177 0.8573 0.1134 0.114 Uiso 1 1 calc GR . . . .
H12B H 0.9698 0.8073 0.0607 0.114 Uiso 1 1 calc GR . . . .
H12C H 0.9944 0.8045 0.1243 0.114 Uiso 1 1 calc GR . . . .
C13 C 0.7113(5) 0.8275(3) 0.0644(3) 0.0595(16) Uani 1 1 d . . . . .
H13A H 0.6397 0.8284 0.0729 0.089 Uiso 1 1 calc GR . . . .
H13B H 0.7163 0.8271 0.0248 0.089 Uiso 1 1 calc GR . . . .
H13C H 0.7511 0.8685 0.0910 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.5873(5) 0.6818(4) 0.0351(3) 0.076(2) Uani 1 1 d . . . . .
H14A H 0.5581 0.6418 0.0440 0.114 Uiso 1 1 calc GR . . . .
H14B H 0.5840 0.6711 -0.0067 0.114 Uiso 1 1 calc GR . . . .
H14C H 0.5486 0.7216 0.0518 0.114 Uiso 1 1 calc GR . . . .
C15 C 0.6023(3) 0.8937(2) 0.3976(2) 0.0340(11) Uani 1 1 d . . . . .
H15 H 0.6292 0.9276 0.4327 0.041 Uiso 1 1 calc R . . . .
C16 C 0.6040(4) 0.8091(2) 0.4450(2) 0.0363(12) Uani 1 1 d . . . . .
C17 C 0.5222(4) 0.8044(3) 0.4772(2) 0.0429(13) Uani 1 1 d . . . . .
C18 C 0.5400(5) 0.7841(3) 0.5252(2) 0.0532(15) Uani 1 1 d . . . . .
H18 H 0.4855 0.7813 0.5479 0.064 Uiso 1 1 calc R . . . .
C19 C 0.6351(5) 0.7678(3) 0.5408(2) 0.0531(15) Uani 1 1 d . . . . .
H19 H 0.6457 0.7545 0.5741 0.064 Uiso 1 1 calc R . . . .
C20 C 0.7143(4) 0.7711(3) 0.5078(2) 0.0514(15) Uani 1 1 d . . . . .
H20 H 0.7794 0.7596 0.5186 0.062 Uiso 1 1 calc R . . . .
C21 C 0.7013(4) 0.7907(3) 0.4590(2) 0.0420(13) Uani 1 1 d . . . . .
C22 C 0.7903(4) 0.7951(4) 0.4246(3) 0.0614(17) Uani 1 1 d . U . . .
H22 H 0.7632 0.8022 0.3884 0.074 Uiso 1 1 calc R . . . .
C23 C 0.8651(5) 0.8567(4) 0.4570(4) 0.091(3) Uani 1 1 d . U . . .
H23A H 0.9164 0.8630 0.4317 0.137 Uiso 1 1 calc GR . . . .
H23B H 0.8988 0.8487 0.4906 0.137 Uiso 1 1 calc GR . . . .
H23C H 0.8285 0.8983 0.4696 0.137 Uiso 1 1 calc GR . . . .
C24 C 0.8455(5) 0.7289(4) 0.4079(3) 0.074(2) Uani 1 1 d . U . . .
H24A H 0.8879 0.7270 0.4414 0.111 Uiso 1 1 calc GR . . . .
H24B H 0.8886 0.7287 0.3770 0.111 Uiso 1 1 calc GR . . . .
H24C H 0.7951 0.6886 0.3946 0.111 Uiso 1 1 calc GR . . . .
C25 C 0.4190(4) 0.8261(3) 0.4621(3) 0.0546(15) Uani 1 1 d . . . . .
H25 H 0.4120 0.8177 0.4197 0.066 Uiso 1 1 calc R . . . .
C26 C 0.4134(5) 0.9035(3) 0.4923(3) 0.0650(18) Uani 1 1 d . . . . .
H26A H 0.4216 0.9135 0.5340 0.098 Uiso 1 1 calc GR . . . .
H26B H 0.3471 0.9168 0.4813 0.098 Uiso 1 1 calc GR . . . .
H26C H 0.4679 0.9297 0.4809 0.098 Uiso 1 1 calc GR . . . .
C27 C 0.3287(4) 0.7864(3) 0.4762(3) 0.0620(17) Uani 1 1 d . . . . .
H27A H 0.3299 0.7369 0.4557 0.093 Uiso 1 1 calc GR . . . .
H27B H 0.2651 0.8022 0.4643 0.093 Uiso 1 1 calc GR . . . .
H27C H 0.3329 0.7945 0.5177 0.093 Uiso 1 1 calc GR . . . .
C28 C 0.5978(4) 0.9823(2) 0.3551(2) 0.0348(11) Uani 1 1 d . . . . .
C29 C 0.5131(4) 1.0176(3) 0.3462(3) 0.0480(14) Uani 1 1 d . . . . .
C30 C 0.5294(4) 1.0869(3) 0.3503(2) 0.0465(14) Uani 1 1 d . . . . .
H30 H 0.4728 1.1113 0.3451 0.056 Uiso 1 1 calc R . . . .
C31 C 0.6247(4) 1.1203(3) 0.3615(2) 0.0461(13) Uani 1 1 d . . . . .
H31 H 0.6338 1.1676 0.3644 0.055 Uiso 1 1 calc R . . . .
C32 C 0.7079(4) 1.0858(3) 0.3687(2) 0.0411(12) Uani 1 1 d . . . . .
H32 H 0.7740 1.1097 0.3762 0.049 Uiso 1 1 calc R . . . .
C33 C 0.6969(4) 1.0160(2) 0.3653(2) 0.0372(12) Uani 1 1 d . . . . .
C34 C 0.7936(4) 0.9829(3) 0.3730(3) 0.0476(14) Uani 1 1 d . . . . .
H34 H 0.7754 0.9330 0.3674 0.057 Uiso 1 1 calc R . . . .
C35 C 0.8652(5) 0.9881(3) 0.3276(3) 0.075(2) Uani 1 1 d . . . . .
H35A H 0.8285 0.9693 0.2893 0.112 Uiso 1 1 calc GR . . . .
H35B H 0.9239 0.9618 0.3296 0.112 Uiso 1 1 calc GR . . . .
H35C H 0.8890 1.0367 0.3350 0.112 Uiso 1 1 calc GR . . . .
C36 C 0.8466(5) 1.0173(3) 0.4335(3) 0.0698(19) Uani 1 1 d . . . . .
H36A H 0.8626 1.0666 0.4401 0.105 Uiso 1 1 calc GR . . . .
H36B H 0.9098 0.9959 0.4373 0.105 Uiso 1 1 calc GR . . . .
H36C H 0.8014 1.0113 0.4619 0.105 Uiso 1 1 calc GR . . . .
C37 C 0.4048(5) 0.9851(4) 0.3389(4) 0.076(2) Uani 1 1 d . U . . .
H37 H 0.4057 0.9337 0.3249 0.091 Uiso 1 1 calc R . . . .
C38 C 0.3367(5) 1.0056(4) 0.2973(3) 0.078(2) Uani 1 1 d . U . . .
H38A H 0.3288 1.0551 0.3128 0.117 Uiso 1 1 calc GR . . . .
H38B H 0.2698 0.9795 0.2913 0.117 Uiso 1 1 calc GR . . . .
H38C H 0.3669 0.9955 0.2605 0.117 Uiso 1 1 calc GR . . . .
C39 C 0.3593(7) 1.0068(6) 0.3966(5) 0.139(4) Uani 1 1 d . U . . .
H39A H 0.3967 0.9882 0.4232 0.208 Uiso 1 1 calc GR . . . .
H39B H 0.2874 0.9888 0.3912 0.208 Uiso 1 1 calc GR . . . .
H39C H 0.3645 1.0573 0.4126 0.208 Uiso 1 1 calc GR . . . .
C40 C 0.3383(4) 0.7171(3) 0.2647(2) 0.0404(13) Uani 1 1 d . . . . .
H40 H 0.2742 0.6921 0.2491 0.048 Uiso 1 1 calc R . . . .
C41 C 0.2661(3) 0.8160(3) 0.2551(2) 0.0408(13) Uani 1 1 d . . . . .
C42 C 0.2662(4) 0.8304(3) 0.2032(3) 0.0440(14) Uani 1 1 d . . . . .
C43 C 0.1847(4) 0.8638(3) 0.1886(3) 0.0528(15) Uani 1 1 d . . . . .
H43 H 0.1829 0.8744 0.1538 0.063 Uiso 1 1 calc R . . . .
C44 C 0.1067(4) 0.8817(3) 0.2240(3) 0.0590(17) Uani 1 1 d . . . . .
H44 H 0.0521 0.9046 0.2136 0.071 Uiso 1 1 calc R . . . .
C45 C 0.1085(4) 0.8664(3) 0.2737(3) 0.0571(16) Uani 1 1 d . . . . .
H45 H 0.0544 0.8789 0.2975 0.069 Uiso 1 1 calc R . . . .
C46 C 0.1864(4) 0.8332(3) 0.2908(3) 0.0498(15) Uani 1 1 d . . . . .
C47 C 0.1820(4) 0.8159(3) 0.3462(3) 0.0571(16) Uani 1 1 d . . . . .
H47 H 0.2532 0.8119 0.3604 0.069 Uiso 1 1 calc R . . . .
C48 C 0.1202(5) 0.7461(4) 0.3352(3) 0.076(2) Uani 1 1 d . . . . .
H48A H 0.0498 0.7488 0.3213 0.114 Uiso 1 1 calc GR . . . .
H48B H 0.1206 0.7351 0.3710 0.114 Uiso 1 1 calc GR . . . .
H48C H 0.1508 0.7100 0.3062 0.114 Uiso 1 1 calc GR . . . .
C49 C 0.1366(5) 0.8711(4) 0.3935(3) 0.082(2) Uani 1 1 d . . . . .
H49A H 0.1697 0.9166 0.3974 0.122 Uiso 1 1 calc GR . . . .
H49B H 0.1476 0.8619 0.4300 0.122 Uiso 1 1 calc GR . . . .
H49C H 0.0633 0.8701 0.3836 0.122 Uiso 1 1 calc GR . . . .
C50 C 0.3474(4) 0.8105(3) 0.1623(3) 0.0547(16) Uani 1 1 d . . . . .
H50 H 0.3962 0.7848 0.1786 0.066 Uiso 1 1 calc R . . . .
C51 C 0.3034(6) 0.7619(4) 0.1031(3) 0.093(3) Uani 1 1 d . . . . .
H51A H 0.2602 0.7237 0.1077 0.140 Uiso 1 1 calc GR . . . .
H51B H 0.3592 0.7434 0.0801 0.140 Uiso 1 1 calc GR . . . .
H51C H 0.2626 0.7874 0.0836 0.140 Uiso 1 1 calc GR . . . .
C52 C 0.4081(5) 0.8724(4) 0.1555(3) 0.075(2) Uani 1 1 d . . . . .
H52A H 0.4420 0.9009 0.1929 0.113 Uiso 1 1 calc GR . . . .
H52B H 0.3620 0.8997 0.1409 0.113 Uiso 1 1 calc GR . . . .
H52C H 0.4594 0.8564 0.1284 0.113 Uiso 1 1 calc GR . . . .
C53 C 0.4028(3) 0.6120(3) 0.2647(2) 0.0397(12) Uani 1 1 d . . . . .
C54 C 0.3732(4) 0.5681(3) 0.2084(3) 0.0490(14) Uani 1 1 d . . . . .
C55 C 0.3657(4) 0.4964(3) 0.1978(3) 0.0607(17) Uani 1 1 d . . . . .
H55 H 0.3425 0.4662 0.1604 0.073 Uiso 1 1 calc R . . . .
C56 C 0.3912(5) 0.4692(3) 0.2402(3) 0.0655(18) Uani 1 1 d . . . . .
H56 H 0.3887 0.4205 0.2318 0.079 Uiso 1 1 calc R . . . .
C57 C 0.4203(4) 0.5122(3) 0.2948(3) 0.0564(16) Uani 1 1 d . . . . .
H57 H 0.4370 0.4928 0.3241 0.068 Uiso 1 1 calc R . . . .
C58 C 0.4261(4) 0.5840(3) 0.3086(2) 0.0446(13) Uani 1 1 d . . . . .
C59 C 0.4561(4) 0.6280(3) 0.3709(2) 0.0454(13) Uani 1 1 d . . . . .
H59 H 0.4464 0.6772 0.3748 0.055 Uiso 1 1 calc R . . . .
C60 C 0.5681(5) 0.6237(3) 0.3881(3) 0.0635(17) Uani 1 1 d . . . . .
H60A H 0.5797 0.5756 0.3837 0.095 Uiso 1 1 calc GR . . . .
H60B H 0.5856 0.6524 0.4282 0.095 Uiso 1 1 calc GR . . . .
H60C H 0.6110 0.6402 0.3633 0.095 Uiso 1 1 calc GR . . . .
C61 C 0.3903(6) 0.6073(4) 0.4123(3) 0.082(2) Uani 1 1 d . . . . .
H61A H 0.3182 0.6074 0.4001 0.123 Uiso 1 1 calc GR . . . .
H61B H 0.4064 0.6403 0.4511 0.123 Uiso 1 1 calc GR . . . .
H61C H 0.4040 0.5609 0.4122 0.123 Uiso 1 1 calc GR . . . .
C62 C 0.3489(4) 0.5928(3) 0.1574(3) 0.0592(17) Uani 1 1 d . . . . .
H62 H 0.3709 0.6433 0.1697 0.071 Uiso 1 1 calc R . . . .
C63 C 0.4069(6) 0.5568(4) 0.1057(3) 0.081(2) Uani 1 1 d . . . . .
H63A H 0.4790 0.5576 0.1186 0.122 Uiso 1 1 calc GR . . . .
H63B H 0.4009 0.5809 0.0774 0.122 Uiso 1 1 calc GR . . . .
H63C H 0.3780 0.5088 0.0882 0.122 Uiso 1 1 calc GR . . . .
C64 C 0.2327(5) 0.5834(4) 0.1395(3) 0.086(2) Uani 1 1 d . . . . .
H64A H 0.2194 0.5988 0.1063 0.129 Uiso 1 1 calc GR . . . .
H64B H 0.1971 0.6109 0.1716 0.129 Uiso 1 1 calc GR . . . .
H64C H 0.2082 0.5346 0.1295 0.129 Uiso 1 1 calc GR . . . .
C65 C 0.8620(4) 0.2416(2) 0.0884(2) 0.0357(11) Uani 1 1 d . . . . .
H65 H 0.8569 0.2398 0.0493 0.043 Uiso 1 1 calc R . . . .
C66 C 0.6952(3) 0.1871(2) 0.0729(2) 0.0331(11) Uani 1 1 d . . . . .
C67 C 0.6980(4) 0.1212(3) 0.0317(2) 0.0401(12) Uani 1 1 d . . . . .
C68 C 0.6088(4) 0.0917(3) -0.0044(2) 0.0467(14) Uani 1 1 d . . . . .
H68 H 0.6087 0.0475 -0.0326 0.056 Uiso 1 1 calc R . . . .
C69 C 0.5226(4) 0.1253(3) 0.0004(2) 0.0520(15) Uani 1 1 d . . . . .
H69 H 0.4638 0.1048 -0.0251 0.062 Uiso 1 1 calc R . . . .
C70 C 0.5194(4) 0.1889(3) 0.0420(2) 0.0497(15) Uani 1 1 d . . . . .
H70 H 0.4582 0.2112 0.0453 0.060 Uiso 1 1 calc R . . . .
C71 C 0.6062(4) 0.2206(3) 0.0796(2) 0.0381(12) Uani 1 1 d . . . . .
C72 C 0.6025(4) 0.2923(3) 0.1230(3) 0.0538(16) Uani 1 1 d . . . . .
H72 H 0.6597 0.2989 0.1534 0.065 Uiso 1 1 calc R . . . .
C73 C 0.6225(6) 0.3463(3) 0.0951(3) 0.082(2) Uani 1 1 d . . . . .
H73A H 0.6909 0.3435 0.0818 0.123 Uiso 1 1 calc GR . . . .
H73B H 0.6176 0.3921 0.1229 0.123 Uiso 1 1 calc GR . . . .
H73C H 0.5719 0.3384 0.0622 0.123 Uiso 1 1 calc GR . . . .
C74 C 0.5051(5) 0.3005(4) 0.1527(3) 0.074(2) Uani 1 1 d . . . . .
H74A H 0.4486 0.3026 0.1257 0.111 Uiso 1 1 calc GR . . . .
H74B H 0.5129 0.3432 0.1857 0.111 Uiso 1 1 calc GR . . . .
H74C H 0.4906 0.2610 0.1660 0.111 Uiso 1 1 calc GR . . . .
C75 C 0.7909(4) 0.0805(3) 0.0259(2) 0.0451(13) Uani 1 1 d . . . . .
H75 H 0.8452 0.1082 0.0562 0.054 Uiso 1 1 calc R . . . .
C76 C 0.8323(5) 0.0691(3) -0.0324(2) 0.0627(17) Uani 1 1 d . . . . .
H76A H 0.7812 0.0408 -0.0628 0.094 Uiso 1 1 calc GR . . . .
H76B H 0.8946 0.0453 -0.0339 0.094 Uiso 1 1 calc GR . . . .
H76C H 0.8476 0.1138 -0.0378 0.094 Uiso 1 1 calc GR . . . .
C77 C 0.7683(5) 0.0114(3) 0.0354(3) 0.0643(18) Uani 1 1 d . . . . .
H77A H 0.7408 0.0192 0.0727 0.097 Uiso 1 1 calc GR . . . .
H77B H 0.8313 -0.0115 0.0348 0.097 Uiso 1 1 calc GR . . . .
H77C H 0.7183 -0.0179 0.0048 0.097 Uiso 1 1 calc GR . . . .
C78 C 1.0297(4) 0.2983(2) 0.1012(2) 0.0330(11) Uani 1 1 d . . . . .
C79 C 1.1224(4) 0.2666(3) 0.0946(2) 0.0376(12) Uani 1 1 d . . . . .
C80 C 1.2045(4) 0.3000(3) 0.0777(2) 0.0461(14) Uani 1 1 d . . . . .
H80 H 1.2676 0.2798 0.0734 0.055 Uiso 1 1 calc R . . . .
C81 C 1.1956(4) 0.3615(3) 0.0672(2) 0.0448(13) Uani 1 1 d . . . . .
H81 H 1.2523 0.3828 0.0554 0.054 Uiso 1 1 calc R . . . .
C82 C 1.1069(4) 0.3918(3) 0.0734(2) 0.0447(13) Uani 1 1 d . . . . .
H82 H 1.1017 0.4338 0.0653 0.054 Uiso 1 1 calc R . . . .
C83 C 1.0225(4) 0.3621(3) 0.0918(2) 0.0385(12) Uani 1 1 d . . . . .
C84 C 0.9269(4) 0.4007(3) 0.1015(3) 0.0484(14) Uani 1 1 d . . . . .
H84 H 0.8788 0.3762 0.1197 0.058 Uiso 1 1 calc R . . . .
C85 C 0.8732(5) 0.4007(3) 0.0437(3) 0.0646(17) Uani 1 1 d . . . . .
H85A H 0.9183 0.4257 0.0257 0.097 Uiso 1 1 calc GR . . . .
H85B H 0.8099 0.4233 0.0509 0.097 Uiso 1 1 calc GR . . . .
H85C H 0.8574 0.3530 0.0182 0.097 Uiso 1 1 calc GR . . . .
C86 C 0.9524(5) 0.4749(3) 0.1426(3) 0.0605(16) Uani 1 1 d . . . . .
H86A H 0.9841 0.4737 0.1793 0.091 Uiso 1 1 calc GR . . . .
H86B H 0.8897 0.4983 0.1491 0.091 Uiso 1 1 calc GR . . . .
H86C H 0.9997 0.4999 0.1256 0.091 Uiso 1 1 calc GR . . . .
C87 C 1.1305(4) 0.1975(3) 0.1033(3) 0.0508(15) Uani 1 1 d . . . . .
H87 H 1.0891 0.1967 0.1358 0.061 Uiso 1 1 calc R . . . .
C88 C 1.2391(5) 0.1831(4) 0.1189(3) 0.076(2) Uani 1 1 d . . . . .
H88A H 1.2805 0.1806 0.0868 0.114 Uiso 1 1 calc GR . . . .
H88B H 1.2373 0.1391 0.1265 0.114 Uiso 1 1 calc GR . . . .
H88C H 1.2690 0.2203 0.1532 0.114 Uiso 1 1 calc GR . . . .
C89 C 1.0831(5) 0.1406(3) 0.0498(3) 0.0592(16) Uani 1 1 d . . . . .
H89A H 1.0143 0.1510 0.0399 0.089 Uiso 1 1 calc GR . . . .
H89B H 1.0796 0.0964 0.0572 0.089 Uiso 1 1 calc GR . . . .
H89C H 1.1250 0.1378 0.0179 0.089 Uiso 1 1 calc GR . . . .
C90 C 0.7870(3) 0.1845(2) 0.27080(19) 0.0291(10) Uani 1 1 d . . . . .
H90 H 0.7631 0.1573 0.2928 0.035 Uiso 1 1 calc R . . . .
C91 C 0.9555(3) 0.1662(2) 0.2978(2) 0.0316(11) Uani 1 1 d . . . . .
C92 C 0.9676(4) 0.1945(3) 0.3579(2) 0.0378(12) Uani 1 1 d . . . . .
C93 C 1.0415(4) 0.1697(3) 0.3872(3) 0.0544(15) Uani 1 1 d . . . . .
H93 H 1.0509 0.1884 0.4280 0.065 Uiso 1 1 calc R . . . .
C94 C 1.1003(4) 0.1199(4) 0.3597(3) 0.0628(18) Uani 1 1 d . . . . .
H94 H 1.1486 0.1033 0.3812 0.075 Uiso 1 1 calc R . . . .
C95 C 1.0902(4) 0.0934(3) 0.3011(3) 0.0523(15) Uani 1 1 d . . . . .
H95 H 1.1332 0.0595 0.2820 0.063 Uiso 1 1 calc R . . . .
C96 C 1.0170(4) 0.1157(3) 0.2688(2) 0.0407(12) Uani 1 1 d . . . . .
C97 C 1.0048(4) 0.0849(3) 0.2042(2) 0.0526(15) Uani 1 1 d . . . . .
H97 H 0.9888 0.1229 0.1888 0.063 Uiso 1 1 calc R . . . .
C98 C 0.9140(5) 0.0299(4) 0.1846(3) 0.072(2) Uani 1 1 d . . . . .
H98A H 0.9282 -0.0092 0.1977 0.107 Uiso 1 1 calc GR . . . .
H98B H 0.9029 0.0139 0.1426 0.107 Uiso 1 1 calc GR . . . .
H98C H 0.8529 0.0498 0.2010 0.107 Uiso 1 1 calc GR . . . .
C99 C 1.0989(6) 0.0550(4) 0.1773(3) 0.080(2) Uani 1 1 d . . . . .
H99A H 1.1570 0.0901 0.1903 0.121 Uiso 1 1 calc GR . . . .
H99B H 1.0868 0.0405 0.1354 0.121 Uiso 1 1 calc GR . . . .
H99C H 1.1138 0.0150 0.1890 0.121 Uiso 1 1 calc GR . . . .
C100 C 0.9074(4) 0.2534(3) 0.3912(2) 0.0421(13) Uani 1 1 d . . . . .
H100 H 0.8371 0.2451 0.3712 0.051 Uiso 1 1 calc R . . . .
C101 C 0.8962(5) 0.2585(3) 0.4531(2) 0.0578(16) Uani 1 1 d . . . . .
H10D H 0.8694 0.2136 0.4547 0.087 Uiso 1 1 calc GR . . . .
H10E H 0.8491 0.2932 0.4694 0.087 Uiso 1 1 calc GR . . . .
H10F H 0.9629 0.2721 0.4752 0.087 Uiso 1 1 calc GR . . . .
C102 C 0.9536(5) 0.3217(3) 0.3884(3) 0.0656(17) Uani 1 1 d . . . . .
H10G H 1.0247 0.3297 0.4048 0.098 Uiso 1 1 calc GR . . . .
H10H H 0.9151 0.3591 0.4104 0.098 Uiso 1 1 calc GR . . . .
H10I H 0.9509 0.3203 0.3483 0.098 Uiso 1 1 calc GR . . . .
C103 C 0.6169(3) 0.2074(2) 0.2542(2) 0.0311(11) Uani 1 1 d . . . . .
C104 C 0.5545(4) 0.1483(3) 0.2210(2) 0.0376(12) Uani 1 1 d . . . . .
C105 C 0.4523(4) 0.1436(3) 0.2307(2) 0.0449(14) Uani 1 1 d . . . . .
H105 H 0.4096 0.1038 0.2083 0.054 Uiso 1 1 calc R . . . .
C106 C 0.4109(4) 0.1953(3) 0.2718(3) 0.0548(16) Uani 1 1 d . . . . .
H106 H 0.3406 0.1910 0.2774 0.066 Uiso 1 1 calc R . . . .
C107 C 0.4720(4) 0.2529(3) 0.3046(3) 0.0471(14) Uani 1 1 d . . . . .
H107 H 0.4437 0.2877 0.3336 0.056 Uiso 1 1 calc R . . . .
C108 C 0.5751(3) 0.2611(3) 0.2961(2) 0.0369(12) Uani 1 1 d . . . . .
C109 C 0.6382(4) 0.3259(3) 0.3336(2) 0.0454(14) Uani 1 1 d . . . . .
H109 H 0.7076 0.3254 0.3195 0.054 Uiso 1 1 calc R . . . .
C110 C 0.6509(4) 0.3296(3) 0.3965(2) 0.0514(15) Uani 1 1 d . . . . .
H11D H 0.5837 0.3275 0.4108 0.077 Uiso 1 1 calc GR . . . .
H11E H 0.6902 0.3730 0.4193 0.077 Uiso 1 1 calc GR . . . .
H11F H 0.6871 0.2906 0.3997 0.077 Uiso 1 1 calc GR . . . .
C111 C 0.5923(5) 0.3906(3) 0.3290(3) 0.0554(15) Uani 1 1 d . . . . .
H11G H 0.5267 0.3945 0.3458 0.083 Uiso 1 1 calc GR . . . .
H11H H 0.5818 0.3872 0.2885 0.083 Uiso 1 1 calc GR . . . .
H11I H 0.6388 0.4314 0.3498 0.083 Uiso 1 1 calc GR . . . .
C112 C 0.5979(4) 0.0889(3) 0.1766(2) 0.0458(13) Uani 1 1 d . . . . .
H112 H 0.6625 0.1075 0.1658 0.055 Uiso 1 1 calc R . . . .
C113 C 0.5254(5) 0.0580(3) 0.1220(3) 0.0658(18) Uani 1 1 d . . . . .
H11J H 0.4699 0.0286 0.1291 0.099 Uiso 1 1 calc GR . . . .
H11K H 0.5629 0.0303 0.0909 0.099 Uiso 1 1 calc GR . . . .
H11L H 0.4970 0.0953 0.1109 0.099 Uiso 1 1 calc GR . . . .
C114 C 0.6237(5) 0.0315(3) 0.2016(3) 0.0560(15) Uani 1 1 d . . . . .
H11M H 0.6758 0.0502 0.2341 0.084 Uiso 1 1 calc GR . . . .
H11N H 0.6496 -0.0064 0.1719 0.084 Uiso 1 1 calc GR . . . .
H11O H 0.5622 0.0143 0.2147 0.084 Uiso 1 1 calc GR . . . .
C115 C 1.1286(4) 0.2774(3) 0.2675(3) 0.0521(15) Uani 1 1 d . . . . .
H11P H 1.1484 0.2399 0.2342 0.062 Uiso 1 1 calc R . . . .
H11Q H 1.1085 0.2572 0.2971 0.062 Uiso 1 1 calc R . . . .
C116 C 1.2153(5) 0.3319(4) 0.2913(5) 0.104(3) Uani 1 1 d . . . . .
H11R H 1.2444 0.3308 0.3290 0.125 Uiso 1 1 calc R . . . .
H11S H 1.2697 0.3252 0.2648 0.125 Uiso 1 1 calc R . . . .
C117 C 1.1720(6) 0.3960(4) 0.2974(5) 0.117(4) Uani 1 1 d . . . . .
H11T H 1.2219 0.4293 0.2897 0.141 Uiso 1 1 calc R . . . .
H11U H 1.1515 0.4164 0.3368 0.141 Uiso 1 1 calc R . . . .
C118 C 1.0833(5) 0.3794(3) 0.2555(3) 0.0612(17) Uani 1 1 d . . . . .
H11V H 1.0310 0.4120 0.2690 0.073 Uiso 1 1 calc R . . . .
H11W H 1.1029 0.3820 0.2181 0.073 Uiso 1 1 calc R . . . .
C119 C 0.6107(7) 0.5721(4) 0.5501(4) 0.102(3) Uani 1 1 d . . . . .
H11X H 0.5495 0.5415 0.5482 0.152 Uiso 1 1 calc GR . . . .
H11Y H 0.5918 0.6114 0.5385 0.152 Uiso 1 1 calc GR . . . .
H H 0.6431 0.5889 0.5896 0.152 Uiso 1 1 calc GR . . . .
C120 C 0.6825(8) 0.5338(5) 0.5113(4) 0.118(3) Uani 1 1 d . . . . .
H12D H 0.7053 0.4977 0.5268 0.142 Uiso 1 1 calc R . . . .
H12E H 0.6430 0.5094 0.4739 0.142 Uiso 1 1 calc R . . . .
C121 C 0.7699(6) 0.5672(4) 0.4997(4) 0.090(3) Uani 1 1 d . . . . .
H12F H 0.8102 0.5896 0.5371 0.107 Uiso 1 1 calc R . . . .
H12G H 0.7466 0.6049 0.4865 0.107 Uiso 1 1 calc R . . . .
C122 C 0.8422(7) 0.5326(4) 0.4593(3) 0.092(2) Uani 1 1 d . . . . .
H12H H 0.8689 0.4969 0.4740 0.110 Uiso 1 1 calc R . . . .
H12I H 0.8011 0.5075 0.4227 0.110 Uiso 1 1 calc R . . . .
C123 C 0.9274(6) 0.5663(4) 0.4448(5) 0.120(4) Uani 1 1 d . . . . .
H12J H 0.8995 0.6021 0.4307 0.144 Uiso 1 1 calc R . . . .
H12K H 0.9671 0.5915 0.4819 0.144 Uiso 1 1 calc R . . . .
C124 C 1.0007(7) 0.5382(5) 0.4070(4) 0.112(3) Uani 1 1 d . . . . .
H12L H 0.9609 0.5114 0.3703 0.135 Uiso 1 1 calc R . . . .
H12M H 1.0306 0.5037 0.4220 0.135 Uiso 1 1 calc R . . . .
C125 C 1.0866(9) 0.5734(6) 0.3908(7) 0.210(8) Uani 1 1 d . . . . .
H12N H 1.0785 0.5652 0.3493 0.315 Uiso 1 1 calc GR . . . .
H12O H 1.1499 0.5556 0.4006 0.315 Uiso 1 1 calc GR . . . .
H12P H 1.0892 0.6231 0.4114 0.315 Uiso 1 1 calc GR . . . .


_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 As1 3.0590(6) . ?
Sm1 As2 3.0961(6) . ?
Sm1 As3 3.1069(6) . ?
Sm1 N1 2.369(4) . ?
Sm1 N2 2.454(4) . ?
Sm1 N3 2.386(4) . ?
Sm1 N4 2.471(4) . ?
Sm2 O1 2.074(3) . ?
Sm2 O2 2.502(3) . ?
Sm2 N5 2.464(4) . ?
Sm2 N6 2.464(4) . ?
Sm2 N7 2.433(4) . ?
Sm2 N8 2.503(4) . ?
As1 As2 2.4511(7) . ?
As1 As5 2.4162(8) . ?
As1 C4 1.980(5) . ?
As2 As3 2.4155(8) . ?
As2 Fe1 2.3830(9) . ?
As3 As4 2.3981(8) . ?
As3 Fe1 2.4536(9) . ?
As4 As5 2.3587(9) . ?
As4 Fe1 2.4663(9) . ?
As5 Fe1 2.4197(9) . ?
Fe1 C5 2.039(5) . ?
Fe1 C6 2.095(6) . ?
Fe1 C7 2.138(5) . ?
Fe1 C8 2.116(5) . ?
Fe1 C9 2.064(5) . ?
O1 C1 1.259(5) . ?
O2 C115 1.450(6) . ?
O2 C118 1.425(6) . ?
N1 C15 1.325(6) . ?
N1 C16 1.436(6) . ?
N2 C15 1.316(6) . ?
N2 C28 1.438(6) . ?
N3 C40 1.316(6) . ?
N3 C41 1.460(6) . ?
N4 C40 1.324(6) . ?
N4 C53 1.429(6) . ?
N5 C65 1.294(6) . ?
N5 C66 1.436(5) . ?
N6 C65 1.337(6) . ?
N6 C78 1.420(6) . ?
N7 C90 1.329(6) . ?
N7 C91 1.428(6) . ?
N8 C90 1.323(5) . ?
N8 C103 1.425(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.488(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.428(8) . ?
C5 C9 1.430(8) . ?
C5 C10 1.505(9) . ?
C6 C7 1.427(8) . ?
C6 C11 1.506(8) . ?
C7 C8 1.415(7) . ?
C7 C12 1.484(8) . ?
C8 C9 1.425(7) . ?
C8 C13 1.493(8) . ?
C9 C14 1.495(8) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 H15 0.9500 . ?
C16 C17 1.397(7) . ?
C16 C21 1.414(7) . ?
C17 C18 1.387(7) . ?
C17 C25 1.521(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(7) . ?
C21 C22 1.507(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.518(9) . ?
C22 C24 1.534(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.531(8) . ?
C25 C27 1.524(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.413(7) . ?
C28 C33 1.408(7) . ?
C29 C30 1.396(7) . ?
C29 C37 1.512(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(7) . ?
C33 C34 1.512(7) . ?
C34 H34 1.0000 . ?
C34 C35 1.536(8) . ?
C34 C36 1.530(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.498(9) . ?
C37 C39 1.526(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C41 C42 1.402(8) . ?
C41 C46 1.406(8) . ?
C42 C43 1.401(7) . ?
C42 C50 1.506(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.360(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(7) . ?
C46 C47 1.521(8) . ?
C47 H47 1.0000 . ?
C47 C48 1.536(9) . ?
C47 C49 1.528(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.532(9) . ?
C50 C52 1.519(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.405(8) . ?
C53 C58 1.407(7) . ?
C54 C55 1.405(8) . ?
C54 C62 1.524(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.370(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.366(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.397(7) . ?
C58 C59 1.524(8) . ?
C59 H59 1.0000 . ?
C59 C60 1.527(8) . ?
C59 C61 1.524(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.532(9) . ?
C62 C64 1.550(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C66 C67 1.410(7) . ?
C66 C71 1.391(7) . ?
C67 C68 1.405(7) . ?
C67 C75 1.516(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.359(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.382(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.406(6) . ?
C71 C72 1.523(7) . ?
C72 H72 1.0000 . ?
C72 C73 1.499(9) . ?
C72 C74 1.513(9) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 1.0000 . ?
C75 C76 1.523(8) . ?
C75 C77 1.525(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.416(7) . ?
C78 C83 1.409(7) . ?
C79 C80 1.402(7) . ?
C79 C87 1.511(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.379(8) . ?
C81 H81 0.9500 . ?
C81 C82 1.356(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.405(7) . ?
C83 C84 1.524(7) . ?
C84 H84 1.0000 . ?
C84 C85 1.549(8) . ?
C84 C86 1.536(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 1.0000 . ?
C87 C88 1.532(7) . ?
C87 C89 1.519(8) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90 0.9500 . ?
C91 C92 1.404(7) . ?
C91 C96 1.397(7) . ?
C92 C93 1.394(7) . ?
C92 C100 1.529(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.353(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.367(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.403(7) . ?
C96 C97 1.506(8) . ?
C97 H97 1.0000 . ?
C97 C98 1.532(9) . ?
C97 C99 1.517(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H100 1.0000 . ?
C100 C101 1.513(8) . ?
C100 C102 1.516(8) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 C104 1.404(6) . ?
C103 C108 1.416(7) . ?
C104 C105 1.387(7) . ?
C104 C112 1.524(7) . ?
C105 H105 0.9500 . ?
C105 C106 1.381(8) . ?
C106 H106 0.9500 . ?
C106 C107 1.371(8) . ?
C107 H107 0.9500 . ?
C107 C108 1.398(7) . ?
C108 C109 1.514(7) . ?
C109 H109 1.0000 . ?
C109 C110 1.525(8) . ?
C109 C111 1.527(7) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H112 1.0000 . ?
C112 C113 1.531(7) . ?
C112 C114 1.541(8) . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 H11P 0.9900 . ?
C115 H11Q 0.9900 . ?
C115 C116 1.495(8) . ?
C116 H11R 0.9900 . ?
C116 H11S 0.9900 . ?
C116 C117 1.435(10) . ?
C117 H11T 0.9900 . ?
C117 H11U 0.9900 . ?
C117 C118 1.458(9) . ?
C118 H11V 0.9900 . ?
C118 H11W 0.9900 . ?
C119 H11X 0.9800 . ?
C119 H11Y 0.9800 . ?
C119 H 0.9800 . ?
C119 C120 1.470(11) . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
C120 C121 1.398(11) . ?
C121 H12F 0.9900 . ?
C121 H12G 0.9900 . ?
C121 C122 1.470(11) . ?
C122 H12H 0.9900 . ?
C122 H12I 0.9900 . ?
C122 C123 1.408(11) . ?
C123 H12J 0.9900 . ?
C123 H12K 0.9900 . ?
C123 C124 1.407(12) . ?
C124 H12L 0.9900 . ?
C124 H12M 0.9900 . ?
C124 C125 1.452(12) . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C125 H12P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As1 Sm1 As2 46.928(14) . . ?
As1 Sm1 As3 72.321(16) . . ?
As2 Sm1 As3 45.836(15) . . ?
N1 Sm1 As1 95.53(10) . . ?
N1 Sm1 As2 140.72(10) . . ?
N1 Sm1 As3 121.76(10) . . ?
N1 Sm1 N2 56.26(13) . . ?
N1 Sm1 N3 115.38(14) . . ?
N1 Sm1 N4 104.93(14) . . ?
N2 Sm1 As1 124.81(9) . . ?
N2 Sm1 As2 129.82(10) . . ?
N2 Sm1 As3 84.12(10) . . ?
N2 Sm1 N4 147.16(14) . . ?
N3 Sm1 As1 130.40(10) . . ?
N3 Sm1 As2 100.80(10) . . ?
N3 Sm1 As3 114.90(11) . . ?
N3 Sm1 N2 104.75(13) . . ?
N3 Sm1 N4 55.86(13) . . ?
N4 Sm1 As1 80.05(9) . . ?
N4 Sm1 As2 82.37(10) . . ?
N4 Sm1 As3 126.96(10) . . ?
O1 Sm2 O2 86.95(12) . . ?
O1 Sm2 N5 109.86(13) . . ?
O1 Sm2 N6 103.76(13) . . ?
O1 Sm2 N7 124.39(13) . . ?
O1 Sm2 N8 98.37(13) . . ?
O2 Sm2 N8 131.45(11) . . ?
N5 Sm2 O2 132.71(12) . . ?
N5 Sm2 N6 54.80(13) . . ?
N5 Sm2 N8 90.77(12) . . ?
N6 Sm2 O2 78.63(12) . . ?
N6 Sm2 N8 143.71(12) . . ?
N7 Sm2 O2 81.99(12) . . ?
N7 Sm2 N5 117.43(13) . . ?
N7 Sm2 N6 126.57(12) . . ?
N7 Sm2 N8 55.26(12) . . ?
As2 As1 Sm1 67.331(18) . . ?
As5 As1 Sm1 123.11(2) . . ?
As5 As1 As2 84.54(2) . . ?
C4 As1 Sm1 134.07(15) . . ?
C4 As1 As2 99.49(15) . . ?
C4 As1 As5 97.41(16) . . ?
As1 As2 Sm1 65.741(18) . . ?
As3 As2 Sm1 67.317(19) . . ?
As3 As2 As1 96.77(3) . . ?
Fe1 As2 Sm1 121.92(3) . . ?
Fe1 As2 As1 94.44(3) . . ?
Fe1 As2 As3 61.50(3) . . ?
As2 As3 Sm1 66.848(19) . . ?
As2 As3 Fe1 58.60(2) . . ?
As4 As3 Sm1 107.21(3) . . ?
As4 As3 As2 99.99(3) . . ?
As4 As3 Fe1 61.09(3) . . ?
Fe1 As3 Sm1 119.01(3) . . ?
As3 As4 Fe1 60.56(3) . . ?
As5 As4 As3 101.15(3) . . ?
As5 As4 Fe1 60.15(3) . . ?
As1 As5 Fe1 94.40(3) . . ?
As4 As5 As1 98.20(3) . . ?
As4 As5 Fe1 62.13(3) . . ?
As2 Fe1 As3 59.90(3) . . ?
As2 Fe1 As4 98.97(3) . . ?
As2 Fe1 As5 85.95(3) . . ?
As3 Fe1 As4 58.34(3) . . ?
As5 Fe1 As3 97.88(3) . . ?
As5 Fe1 As4 57.72(3) . . ?
C5 Fe1 As2 104.0(2) . . ?
C5 Fe1 As3 150.78(18) . . ?
C5 Fe1 As4 150.52(19) . . ?
C5 Fe1 As5 105.44(17) . . ?
C5 Fe1 C6 40.4(2) . . ?
C5 Fe1 C7 67.0(2) . . ?
C5 Fe1 C8 67.4(2) . . ?
C5 Fe1 C9 40.8(2) . . ?
C6 Fe1 As2 142.32(19) . . ?
C6 Fe1 As3 156.44(19) . . ?
C6 Fe1 As4 111.98(17) . . ?
C6 Fe1 As5 92.65(16) . . ?
C6 Fe1 C7 39.4(2) . . ?
C6 Fe1 C8 66.3(2) . . ?
C7 Fe1 As2 157.14(14) . . ?
C7 Fe1 As3 117.51(16) . . ?
C7 Fe1 As4 97.36(14) . . ?
C7 Fe1 As5 116.41(15) . . ?
C8 Fe1 As2 118.59(14) . . ?
C8 Fe1 As3 97.64(15) . . ?
C8 Fe1 As4 116.59(15) . . ?
C8 Fe1 As5 155.25(14) . . ?
C8 Fe1 C7 38.86(19) . . ?
C9 Fe1 As2 92.79(16) . . ?
C9 Fe1 As3 111.92(17) . . ?
C9 Fe1 As4 155.93(17) . . ?
C9 Fe1 As5 144.70(17) . . ?
C9 Fe1 C6 67.4(2) . . ?
C9 Fe1 C7 66.4(2) . . ?
C9 Fe1 C8 39.8(2) . . ?
C1 O1 Sm2 177.0(3) . . ?
C115 O2 Sm2 133.4(3) . . ?
C118 O2 Sm2 119.0(3) . . ?
C118 O2 C115 107.4(4) . . ?
C15 N1 Sm1 94.1(3) . . ?
C15 N1 C16 119.4(4) . . ?
C16 N1 Sm1 146.5(3) . . ?
C15 N2 Sm1 90.6(3) . . ?
C15 N2 C28 119.2(4) . . ?
C28 N2 Sm1 150.1(3) . . ?
C40 N3 Sm1 94.0(3) . . ?
C40 N3 C41 117.2(4) . . ?
C41 N3 Sm1 147.4(3) . . ?
C40 N4 Sm1 90.1(3) . . ?
C40 N4 C53 118.7(4) . . ?
C53 N4 Sm1 147.1(3) . . ?
C65 N5 Sm2 93.0(3) . . ?
C65 N5 C66 119.2(4) . . ?
C66 N5 Sm2 147.3(3) . . ?
C65 N6 Sm2 91.9(3) . . ?
C65 N6 C78 119.9(4) . . ?
C78 N6 Sm2 143.6(3) . . ?
C90 N7 Sm2 94.1(3) . . ?
C90 N7 C91 118.3(4) . . ?
C91 N7 Sm2 146.2(3) . . ?
C90 N8 Sm2 91.2(3) . . ?
C90 N8 C103 118.4(4) . . ?
C103 N8 Sm2 150.1(3) . . ?
O1 C1 H1A 106.6 . . ?
O1 C1 H1B 106.6 . . ?
O1 C1 C2 122.7(4) . . ?
H1A C1 H1B 106.6 . . ?
C2 C1 H1A 106.6 . . ?
C2 C1 H1B 106.6 . . ?
C1 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
C1 C2 C3 118.3(4) . . ?
H2A C2 H2B 107.1 . . ?
C3 C2 H2A 107.7 . . ?
C3 C2 H2B 107.7 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 C4 113.4(4) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
As1 C4 H4A 109.5 . . ?
As1 C4 H4B 109.5 . . ?
C3 C4 As1 110.8(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 Fe1 71.9(3) . . ?
C6 C5 C9 107.7(5) . . ?
C6 C5 C10 126.5(6) . . ?
C9 C5 Fe1 70.6(3) . . ?
C9 C5 C10 125.5(6) . . ?
C10 C5 Fe1 127.7(5) . . ?
C5 C6 Fe1 67.7(3) . . ?
C5 C6 C11 126.9(6) . . ?
C7 C6 Fe1 71.9(3) . . ?
C7 C6 C5 107.9(5) . . ?
C7 C6 C11 125.1(6) . . ?
C11 C6 Fe1 129.4(4) . . ?
C6 C7 Fe1 68.7(3) . . ?
C6 C7 C12 125.0(6) . . ?
C8 C7 Fe1 69.8(3) . . ?
C8 C7 C6 108.2(5) . . ?
C8 C7 C12 126.4(6) . . ?
C12 C7 Fe1 132.8(4) . . ?
C7 C8 Fe1 71.4(3) . . ?
C7 C8 C9 108.3(5) . . ?
C7 C8 C13 125.3(5) . . ?
C9 C8 Fe1 68.1(3) . . ?
C9 C8 C13 126.3(5) . . ?
C13 C8 Fe1 128.7(4) . . ?
C5 C9 Fe1 68.7(3) . . ?
C5 C9 C14 127.3(6) . . ?
C8 C9 Fe1 72.0(3) . . ?
C8 C9 C5 107.8(5) . . ?
C8 C9 C14 124.5(6) . . ?
C14 C9 Fe1 129.9(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15 120.5 . . ?
N2 C15 N1 119.0(4) . . ?
N2 C15 H15 120.5 . . ?
C17 C16 N1 119.0(4) . . ?
C17 C16 C21 121.4(5) . . ?
C21 C16 N1 119.5(4) . . ?
C16 C17 C25 120.3(5) . . ?
C18 C17 C16 118.1(5) . . ?
C18 C17 C25 121.4(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(6) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C22 122.2(5) . . ?
C20 C21 C16 117.7(5) . . ?
C20 C21 C22 120.1(5) . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C23 110.8(6) . . ?
C21 C22 C24 112.8(5) . . ?
C23 C22 H22 107.7 . . ?
C23 C22 C24 110.1(5) . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.7 . . ?
C17 C25 C26 110.6(5) . . ?
C17 C25 C27 114.2(5) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 108.8(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 118.2(4) . . ?
C33 C28 N2 121.5(4) . . ?
C33 C28 C29 120.3(4) . . ?
C28 C29 C37 122.1(5) . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 C37 118.9(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(5) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C34 125.1(4) . . ?
C32 C33 C28 118.0(5) . . ?
C32 C33 C34 116.9(4) . . ?
C33 C34 H34 108.6 . . ?
C33 C34 C35 109.7(5) . . ?
C33 C34 C36 110.8(5) . . ?
C35 C34 H34 108.6 . . ?
C36 C34 H34 108.6 . . ?
C36 C34 C35 110.4(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 H37 108.8 . . ?
C29 C37 C39 109.6(6) . . ?
C38 C37 C29 113.2(6) . . ?
C38 C37 H37 108.8 . . ?
C38 C37 C39 107.7(7) . . ?
C39 C37 H37 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 N4 119.2(4) . . ?
N3 C40 H40 120.4 . . ?
N4 C40 H40 120.4 . . ?
C42 C41 N3 118.3(5) . . ?
C42 C41 C46 121.6(5) . . ?
C46 C41 N3 120.1(5) . . ?
C41 C42 C50 123.6(4) . . ?
C43 C42 C41 117.6(5) . . ?
C43 C42 C50 118.7(5) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.1(6) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.4(6) . . ?
C46 C45 H45 118.8 . . ?
C41 C46 C47 122.9(5) . . ?
C45 C46 C41 117.6(6) . . ?
C45 C46 C47 119.5(5) . . ?
C46 C47 H47 108.0 . . ?
C46 C47 C48 110.8(5) . . ?
C46 C47 C49 113.1(5) . . ?
C48 C47 H47 108.0 . . ?
C49 C47 H47 108.0 . . ?
C49 C47 C48 108.9(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C50 H50 107.3 . . ?
C42 C50 C51 111.9(5) . . ?
C42 C50 C52 113.0(5) . . ?
C51 C50 H50 107.3 . . ?
C52 C50 H50 107.3 . . ?
C52 C50 C51 109.6(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N4 122.4(5) . . ?
C54 C53 C58 120.1(5) . . ?
C58 C53 N4 117.5(5) . . ?
C53 C54 C55 118.4(6) . . ?
C53 C54 C62 124.5(5) . . ?
C55 C54 C62 117.1(5) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.4(6) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.8(6) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.2 . . ?
C56 C57 C58 121.6(6) . . ?
C58 C57 H57 119.2 . . ?
C53 C58 C59 123.2(5) . . ?
C57 C58 C53 118.7(5) . . ?
C57 C58 C59 118.1(5) . . ?
C58 C59 H59 108.1 . . ?
C58 C59 C60 111.1(5) . . ?
C60 C59 H59 108.1 . . ?
C61 C59 C58 112.1(5) . . ?
C61 C59 H59 108.1 . . ?
C61 C59 C60 109.2(5) . . ?
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 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 H62 107.6 . . ?
C54 C62 C63 112.4(5) . . ?
C54 C62 C64 111.2(5) . . ?
C63 C62 H62 107.6 . . ?
C63 C62 C64 110.3(5) . . ?
C64 C62 H62 107.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N5 C65 N6 119.1(5) . . ?
N5 C65 H65 120.5 . . ?
N6 C65 H65 120.5 . . ?
C67 C66 N5 119.5(4) . . ?
C71 C66 N5 119.0(4) . . ?
C71 C66 C67 121.5(4) . . ?
C66 C67 C75 123.3(4) . . ?
C68 C67 C66 117.7(5) . . ?
C68 C67 C75 119.0(4) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.1(5) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 120.9(5) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.3(5) . . ?
C71 C70 H70 119.8 . . ?
C66 C71 C70 118.3(5) . . ?
C66 C71 C72 122.1(4) . . ?
C70 C71 C72 119.4(5) . . ?
C71 C72 H72 107.0 . . ?
C73 C72 C71 110.1(5) . . ?
C73 C72 H72 107.0 . . ?
C73 C72 C74 112.4(6) . . ?
C74 C72 C71 113.1(5) . . ?
C74 C72 H72 107.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C67 C75 H75 107.8 . . ?
C67 C75 C76 111.4(5) . . ?
C67 C75 C77 111.8(5) . . ?
C76 C75 H75 107.8 . . ?
C76 C75 C77 110.0(5) . . ?
C77 C75 H75 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 N6 118.0(4) . . ?
C83 C78 N6 121.7(4) . . ?
C83 C78 C79 120.0(5) . . ?
C78 C79 C87 120.5(4) . . ?
C80 C79 C78 118.0(5) . . ?
C80 C79 C87 121.4(5) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 C79 121.3(5) . . ?
C81 C80 H80 119.4 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.7(5) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 119.6 . . ?
C81 C82 C83 120.9(5) . . ?
C83 C82 H82 119.6 . . ?
C78 C83 C84 122.5(5) . . ?
C82 C83 C78 119.0(5) . . ?
C82 C83 C84 118.5(5) . . ?
C83 C84 H84 108.0 . . ?
C83 C84 C85 111.0(5) . . ?
C83 C84 C86 110.8(4) . . ?
C85 C84 H84 108.0 . . ?
C86 C84 H84 108.0 . . ?
C86 C84 C85 110.7(5) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C79 C87 H87 107.6 . . ?
C79 C87 C88 114.5(5) . . ?
C79 C87 C89 109.2(4) . . ?
C88 C87 H87 107.6 . . ?
C89 C87 H87 107.6 . . ?
C89 C87 C88 110.2(5) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N7 C90 H90 120.3 . . ?
N8 C90 N7 119.4(4) . . ?
N8 C90 H90 120.3 . . ?
C92 C91 N7 120.5(4) . . ?
C96 C91 N7 118.8(4) . . ?
C96 C91 C92 120.5(4) . . ?
C91 C92 C100 122.4(4) . . ?
C93 C92 C91 117.7(5) . . ?
C93 C92 C100 119.8(5) . . ?
C92 C93 H93 118.8 . . ?
C94 C93 C92 122.3(6) . . ?
C94 C93 H93 118.8 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0(5) . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 119.6 . . ?
C94 C95 C96 120.7(5) . . ?
C96 C95 H95 119.6 . . ?
C91 C96 C95 118.7(5) . . ?
C91 C96 C97 121.1(4) . . ?
C95 C96 C97 120.3(5) . . ?
C96 C97 H97 107.1 . . ?
C96 C97 C98 110.7(5) . . ?
C96 C97 C99 114.8(5) . . ?
C98 C97 H97 107.1 . . ?
C99 C97 H97 107.1 . . ?
C99 C97 C98 109.6(5) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C92 C100 H100 107.1 . . ?
C101 C100 C92 115.0(5) . . ?
C101 C100 H100 107.1 . . ?
C101 C100 C102 110.0(5) . . ?
C102 C100 C92 110.2(5) . . ?
C102 C100 H100 107.1 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C104 C103 N8 120.7(4) . . ?
C104 C103 C108 120.1(4) . . ?
C108 C103 N8 119.2(4) . . ?
C103 C104 C112 121.2(4) . . ?
C105 C104 C103 118.6(5) . . ?
C105 C104 C112 120.2(4) . . ?
C104 C105 H105 119.1 . . ?
C106 C105 C104 121.9(5) . . ?
C106 C105 H105 119.1 . . ?
C105 C106 H106 120.2 . . ?
C107 C106 C105 119.6(5) . . ?
C107 C106 H106 120.2 . . ?
C106 C107 H107 119.4 . . ?
C106 C107 C108 121.1(5) . . ?
C108 C107 H107 119.4 . . ?
C103 C108 C109 122.8(4) . . ?
C107 C108 C103 118.7(5) . . ?
C107 C108 C109 118.5(5) . . ?
C108 C109 H109 107.8 . . ?
C108 C109 C110 112.3(5) . . ?
C108 C109 C111 111.1(4) . . ?
C110 C109 H109 107.8 . . ?
C110 C109 C111 109.7(5) . . ?
C111 C109 H109 107.8 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C104 C112 H112 107.9 . . ?
C104 C112 C113 112.2(5) . . ?
C104 C112 C114 111.4(4) . . ?
C113 C112 H112 107.9 . . ?
C113 C112 C114 109.4(5) . . ?
C114 C112 H112 107.9 . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C112 C114 H11M 109.5 . . ?
C112 C114 H11N 109.5 . . ?
C112 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
O2 C115 H11P 110.4 . . ?
O2 C115 H11Q 110.4 . . ?
O2 C115 C116 106.6(5) . . ?
H11P C115 H11Q 108.6 . . ?
C116 C115 H11P 110.4 . . ?
C116 C115 H11Q 110.4 . . ?
C115 C116 H11R 110.7 . . ?
C115 C116 H11S 110.7 . . ?
H11R C116 H11S 108.8 . . ?
C117 C116 C115 105.2(5) . . ?
C117 C116 H11R 110.7 . . ?
C117 C116 H11S 110.7 . . ?
C116 C117 H11T 110.5 . . ?
C116 C117 H11U 110.5 . . ?
C116 C117 C118 106.0(6) . . ?
H11T C117 H11U 108.7 . . ?
C118 C117 H11T 110.5 . . ?
C118 C117 H11U 110.5 . . ?
O2 C118 C117 105.9(5) . . ?
O2 C118 H11V 110.6 . . ?
O2 C118 H11W 110.6 . . ?
C117 C118 H11V 110.6 . . ?
C117 C118 H11W 110.6 . . ?
H11V C118 H11W 108.7 . . ?
H11X C119 H11Y 109.5 . . ?
H11X C119 H 109.5 . . ?
H11Y C119 H 109.5 . . ?
C120 C119 H11X 109.5 . . ?
C120 C119 H11Y 109.5 . . ?
C120 C119 H 109.5 . . ?
C119 C120 H12D 107.0 . . ?
C119 C120 H12E 107.0 . . ?
H12D C120 H12E 106.7 . . ?
C121 C120 C119 121.4(8) . . ?
C121 C120 H12D 107.0 . . ?
C121 C120 H12E 107.0 . . ?
C120 C121 H12F 106.3 . . ?
C120 C121 H12G 106.3 . . ?
C120 C121 C122 124.2(7) . . ?
H12F C121 H12G 106.4 . . ?
C122 C121 H12F 106.3 . . ?
C122 C121 H12G 106.3 . . ?
C121 C122 H12H 106.1 . . ?
C121 C122 H12I 106.1 . . ?
H12H C122 H12I 106.3 . . ?
C123 C122 C121 124.8(8) . . ?
C123 C122 H12H 106.1 . . ?
C123 C122 H12I 106.1 . . ?
C122 C123 H12J 105.0 . . ?
C122 C123 H12K 105.0 . . ?
H12J C123 H12K 105.8 . . ?
C124 C123 C122 129.2(8) . . ?
C124 C123 H12J 105.0 . . ?
C124 C123 H12K 105.0 . . ?
C123 C124 H12L 105.0 . . ?
C123 C124 H12M 105.0 . . ?
C123 C124 C125 129.0(9) . . ?
H12L C124 H12M 105.9 . . ?
C125 C124 H12L 105.0 . . ?
C125 C124 H12M 105.0 . . ?
C124 C125 H12N 109.5 . . ?
C124 C125 H12O 109.5 . . ?
C124 C125 H12P 109.5 . . ?
H12N C125 H12O 109.5 . . ?
H12N C125 H12P 109.5 . . ?
H12O C125 H12P 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 N1 C15 N2 2.9(5) . . . . ?
Sm1 N1 C16 C17 -83.6(7) . . . . ?
Sm1 N1 C16 C21 91.8(6) . . . . ?
Sm1 N2 C15 N1 -2.8(4) . . . . ?
Sm1 N2 C28 C29 69.8(8) . . . . ?
Sm1 N2 C28 C33 -108.3(6) . . . . ?
Sm1 N3 C40 N4 9.3(5) . . . . ?
Sm1 N3 C41 C42 59.2(8) . . . . ?
Sm1 N3 C41 C46 -119.8(6) . . . . ?
Sm1 N4 C40 N3 -9.0(5) . . . . ?
Sm1 N4 C53 C54 -95.3(7) . . . . ?
Sm1 N4 C53 C58 82.3(7) . . . . ?
Sm2 O2 C115 C116 -176.9(5) . . . . ?
Sm2 O2 C118 C117 160.3(5) . . . . ?
Sm2 N5 C65 N6 11.5(4) . . . . ?
Sm2 N5 C66 C67 -121.4(5) . . . . ?
Sm2 N5 C66 C71 56.7(8) . . . . ?
Sm2 N6 C65 N5 -11.5(4) . . . . ?
Sm2 N6 C78 C79 96.3(6) . . . . ?
Sm2 N6 C78 C83 -78.5(6) . . . . ?
Sm2 N7 C90 N8 2.5(4) . . . . ?
Sm2 N7 C91 C92 96.7(6) . . . . ?
Sm2 N7 C91 C96 -78.3(6) . . . . ?
Sm2 N8 C90 N7 -2.5(4) . . . . ?
Sm2 N8 C103 C104 106.5(6) . . . . ?
Sm2 N8 C103 C108 -72.5(7) . . . . ?
Fe1 C5 C6 C7 -61.0(4) . . . . ?
Fe1 C5 C6 C11 123.3(6) . . . . ?
Fe1 C5 C9 C8 61.7(4) . . . . ?
Fe1 C5 C9 C14 -124.6(6) . . . . ?
Fe1 C6 C7 C8 -58.7(4) . . . . ?
Fe1 C6 C7 C12 128.1(5) . . . . ?
Fe1 C7 C8 C9 -58.3(4) . . . . ?
Fe1 C7 C8 C13 124.7(6) . . . . ?
Fe1 C8 C9 C5 -59.6(4) . . . . ?
Fe1 C8 C9 C14 126.5(6) . . . . ?
O1 C1 C2 C3 -171.9(5) . . . . ?
O2 C115 C116 C117 11.6(10) . . . . ?
N1 C16 C17 C18 178.2(5) . . . . ?
N1 C16 C17 C25 -6.1(7) . . . . ?
N1 C16 C21 C20 -178.5(5) . . . . ?
N1 C16 C21 C22 4.4(8) . . . . ?
N2 C28 C29 C30 179.1(5) . . . . ?
N2 C28 C29 C37 5.8(8) . . . . ?
N2 C28 C33 C32 -179.2(4) . . . . ?
N2 C28 C33 C34 0.7(8) . . . . ?
N3 C41 C42 C43 -177.8(5) . . . . ?
N3 C41 C42 C50 3.7(8) . . . . ?
N3 C41 C46 C45 177.5(5) . . . . ?
N3 C41 C46 C47 -3.5(8) . . . . ?
N4 C53 C54 C55 178.6(5) . . . . ?
N4 C53 C54 C62 -0.9(8) . . . . ?
N4 C53 C58 C57 -176.7(5) . . . . ?
N4 C53 C58 C59 4.0(7) . . . . ?
N5 C66 C67 C68 -178.9(4) . . . . ?
N5 C66 C67 C75 2.8(8) . . . . ?
N5 C66 C71 C70 178.4(5) . . . . ?
N5 C66 C71 C72 3.1(8) . . . . ?
N6 C78 C79 C80 -176.0(4) . . . . ?
N6 C78 C79 C87 6.4(7) . . . . ?
N6 C78 C83 C82 177.5(4) . . . . ?
N6 C78 C83 C84 -1.7(7) . . . . ?
N7 C91 C92 C93 -175.8(4) . . . . ?
N7 C91 C92 C100 0.6(7) . . . . ?
N7 C91 C96 C95 175.7(4) . . . . ?
N7 C91 C96 C97 -5.0(7) . . . . ?
N8 C103 C104 C105 -179.7(4) . . . . ?
N8 C103 C104 C112 2.6(7) . . . . ?
N8 C103 C108 C107 -179.1(4) . . . . ?
N8 C103 C108 C109 -1.4(7) . . . . ?
C1 C2 C3 C4 178.9(5) . . . . ?
C2 C3 C4 As1 -172.1(4) . . . . ?
C5 C6 C7 Fe1 58.3(4) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C5 C6 C7 C12 -173.6(5) . . . . ?
C6 C5 C9 Fe1 -62.7(4) . . . . ?
C6 C5 C9 C8 -1.0(6) . . . . ?
C6 C5 C9 C14 172.7(6) . . . . ?
C6 C7 C8 Fe1 58.1(4) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C6 C7 C8 C13 -177.2(5) . . . . ?
C7 C8 C9 Fe1 60.3(4) . . . . ?
C7 C8 C9 C5 0.7(6) . . . . ?
C7 C8 C9 C14 -173.2(5) . . . . ?
C9 C5 C6 Fe1 61.8(4) . . . . ?
C9 C5 C6 C7 0.8(6) . . . . ?
C9 C5 C6 C11 -174.8(6) . . . . ?
C10 C5 C6 Fe1 -124.0(6) . . . . ?
C10 C5 C6 C7 175.0(6) . . . . ?
C10 C5 C6 C11 -0.7(10) . . . . ?
C10 C5 C9 Fe1 123.1(6) . . . . ?
C10 C5 C9 C8 -175.2(6) . . . . ?
C10 C5 C9 C14 -1.6(10) . . . . ?
C11 C6 C7 Fe1 -125.9(6) . . . . ?
C11 C6 C7 C8 175.4(5) . . . . ?
C11 C6 C7 C12 2.2(9) . . . . ?
C12 C7 C8 Fe1 -128.9(6) . . . . ?
C12 C7 C8 C9 172.9(5) . . . . ?
C12 C7 C8 C13 -4.2(9) . . . . ?
C13 C8 C9 Fe1 -122.7(6) . . . . ?
C13 C8 C9 C5 177.7(5) . . . . ?
C13 C8 C9 C14 3.8(9) . . . . ?
C15 N1 C16 C17 93.9(6) . . . . ?
C15 N1 C16 C21 -90.7(6) . . . . ?
C15 N2 C28 C29 -117.1(5) . . . . ?
C15 N2 C28 C33 64.8(6) . . . . ?
C16 N1 C15 N2 -175.7(4) . . . . ?
C16 C17 C18 C19 -0.9(8) . . . . ?
C16 C17 C25 C26 -87.5(6) . . . . ?
C16 C17 C25 C27 149.4(5) . . . . ?
C16 C21 C22 C23 105.4(6) . . . . ?
C16 C21 C22 C24 -130.8(6) . . . . ?
C17 C16 C21 C20 -3.1(8) . . . . ?
C17 C16 C21 C22 179.7(5) . . . . ?
C17 C18 C19 C20 -0.7(9) . . . . ?
C18 C17 C25 C26 88.1(7) . . . . ?
C18 C17 C25 C27 -35.0(8) . . . . ?
C18 C19 C20 C21 0.3(9) . . . . ?
C19 C20 C21 C16 1.5(8) . . . . ?
C19 C20 C21 C22 178.7(6) . . . . ?
C20 C21 C22 C23 -71.7(7) . . . . ?
C20 C21 C22 C24 52.2(7) . . . . ?
C21 C16 C17 C18 2.8(8) . . . . ?
C21 C16 C17 C25 178.5(5) . . . . ?
C25 C17 C18 C19 -176.5(6) . . . . ?
C28 N2 C15 N1 -179.4(4) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C28 C29 C37 C38 -144.7(6) . . . . ?
C28 C29 C37 C39 95.1(8) . . . . ?
C28 C33 C34 C35 121.8(6) . . . . ?
C28 C33 C34 C36 -116.0(6) . . . . ?
C29 C28 C33 C32 2.7(7) . . . . ?
C29 C28 C33 C34 -177.4(5) . . . . ?
C29 C30 C31 C32 0.5(9) . . . . ?
C30 C29 C37 C38 42.0(9) . . . . ?
C30 C29 C37 C39 -78.2(8) . . . . ?
C30 C31 C32 C33 -0.6(8) . . . . ?
C31 C32 C33 C28 -1.0(7) . . . . ?
C31 C32 C33 C34 179.1(5) . . . . ?
C32 C33 C34 C35 -58.2(6) . . . . ?
C32 C33 C34 C36 63.9(6) . . . . ?
C33 C28 C29 C30 -2.8(8) . . . . ?
C33 C28 C29 C37 -176.1(6) . . . . ?
C37 C29 C30 C31 174.7(6) . . . . ?
C40 N3 C41 C42 -103.1(6) . . . . ?
C40 N3 C41 C46 78.0(6) . . . . ?
C40 N4 C53 C54 52.7(7) . . . . ?
C40 N4 C53 C58 -129.7(5) . . . . ?
C41 N3 C40 N4 179.8(5) . . . . ?
C41 C42 C43 C44 -0.3(8) . . . . ?
C41 C42 C50 C51 119.6(6) . . . . ?
C41 C42 C50 C52 -116.0(6) . . . . ?
C41 C46 C47 C48 -92.8(6) . . . . ?
C41 C46 C47 C49 144.6(6) . . . . ?
C42 C41 C46 C45 -1.3(8) . . . . ?
C42 C41 C46 C47 177.6(5) . . . . ?
C42 C43 C44 C45 -0.3(9) . . . . ?
C43 C42 C50 C51 -58.9(7) . . . . ?
C43 C42 C50 C52 65.4(7) . . . . ?
C43 C44 C45 C46 0.1(10) . . . . ?
C44 C45 C46 C41 0.7(9) . . . . ?
C44 C45 C46 C47 -178.3(6) . . . . ?
C45 C46 C47 C48 86.2(7) . . . . ?
C45 C46 C47 C49 -36.4(8) . . . . ?
C46 C41 C42 C43 1.1(8) . . . . ?
C46 C41 C42 C50 -177.4(5) . . . . ?
C50 C42 C43 C44 178.4(5) . . . . ?
C53 N4 C40 N3 -172.2(5) . . . . ?
C53 C54 C55 C56 -3.1(9) . . . . ?
C53 C54 C62 C63 129.0(6) . . . . ?
C53 C54 C62 C64 -106.8(6) . . . . ?
C53 C58 C59 C60 -110.7(6) . . . . ?
C53 C58 C59 C61 126.8(6) . . . . ?
C54 C53 C58 C57 0.9(8) . . . . ?
C54 C53 C58 C59 -178.4(5) . . . . ?
C54 C55 C56 C57 2.9(10) . . . . ?
C55 C54 C62 C63 -50.5(7) . . . . ?
C55 C54 C62 C64 73.6(7) . . . . ?
C55 C56 C57 C58 -0.8(10) . . . . ?
C56 C57 C58 C53 -1.1(9) . . . . ?
C56 C57 C58 C59 178.2(6) . . . . ?
C57 C58 C59 C60 70.1(6) . . . . ?
C57 C58 C59 C61 -52.5(7) . . . . ?
C58 C53 C54 C55 1.1(8) . . . . ?
C58 C53 C54 C62 -178.4(5) . . . . ?
C62 C54 C55 C56 176.5(6) . . . . ?
C65 N5 C66 C67 70.0(6) . . . . ?
C65 N5 C66 C71 -111.8(5) . . . . ?
C65 N6 C78 C79 -116.1(5) . . . . ?
C65 N6 C78 C83 69.1(6) . . . . ?
C66 N5 C65 N6 -174.7(4) . . . . ?
C66 C67 C68 C69 -0.4(8) . . . . ?
C66 C67 C75 C76 -116.7(6) . . . . ?
C66 C67 C75 C77 119.7(6) . . . . ?
C66 C71 C72 C73 92.3(6) . . . . ?
C66 C71 C72 C74 -141.1(6) . . . . ?
C67 C66 C71 C70 -3.5(8) . . . . ?
C67 C66 C71 C72 -178.8(5) . . . . ?
C67 C68 C69 C70 -1.6(9) . . . . ?
C68 C67 C75 C76 65.0(7) . . . . ?
C68 C67 C75 C77 -58.5(6) . . . . ?
C68 C69 C70 C71 1.1(9) . . . . ?
C69 C70 C71 C66 1.4(8) . . . . ?
C69 C70 C71 C72 176.8(6) . . . . ?
C70 C71 C72 C73 -82.9(7) . . . . ?
C70 C71 C72 C74 43.7(7) . . . . ?
C71 C66 C67 C68 3.1(8) . . . . ?
C71 C66 C67 C75 -175.2(5) . . . . ?
C75 C67 C68 C69 177.9(6) . . . . ?
C78 N6 C65 N5 -172.9(4) . . . . ?
C78 C79 C80 C81 -0.6(8) . . . . ?
C78 C79 C87 C88 -156.5(5) . . . . ?
C78 C79 C87 C89 79.4(6) . . . . ?
C78 C83 C84 C85 -111.0(6) . . . . ?
C78 C83 C84 C86 125.5(5) . . . . ?
C79 C78 C83 C82 2.7(7) . . . . ?
C79 C78 C83 C84 -176.4(5) . . . . ?
C79 C80 C81 C82 0.6(8) . . . . ?
C80 C79 C87 C88 25.9(8) . . . . ?
C80 C79 C87 C89 -98.2(6) . . . . ?
C80 C81 C82 C83 1.2(8) . . . . ?
C81 C82 C83 C78 -2.8(8) . . . . ?
C81 C82 C83 C84 176.4(5) . . . . ?
C82 C83 C84 C85 69.8(6) . . . . ?
C82 C83 C84 C86 -53.7(7) . . . . ?
C83 C78 C79 C80 -1.1(7) . . . . ?
C83 C78 C79 C87 -178.7(4) . . . . ?
C87 C79 C80 C81 177.0(5) . . . . ?
C90 N7 C91 C92 -65.4(6) . . . . ?
C90 N7 C91 C96 119.5(5) . . . . ?
C90 N8 C103 C104 -82.5(5) . . . . ?
C90 N8 C103 C108 98.5(5) . . . . ?
C91 N7 C90 N8 172.7(4) . . . . ?
C91 C92 C93 C94 -0.3(9) . . . . ?
C91 C92 C100 C101 156.5(5) . . . . ?
C91 C92 C100 C102 -78.5(6) . . . . ?
C91 C96 C97 C98 -79.3(6) . . . . ?
C91 C96 C97 C99 155.9(5) . . . . ?
C92 C91 C96 C95 0.6(7) . . . . ?
C92 C91 C96 C97 179.9(5) . . . . ?
C92 C93 C94 C95 1.8(10) . . . . ?
C93 C92 C100 C101 -27.2(7) . . . . ?
C93 C92 C100 C102 97.8(6) . . . . ?
C93 C94 C95 C96 -2.0(10) . . . . ?
C94 C95 C96 C91 0.8(8) . . . . ?
C94 C95 C96 C97 -178.5(6) . . . . ?
C95 C96 C97 C98 99.9(6) . . . . ?
C95 C96 C97 C99 -24.9(8) . . . . ?
C96 C91 C92 C93 -0.9(7) . . . . ?
C96 C91 C92 C100 175.5(5) . . . . ?
C100 C92 C93 C94 -176.8(6) . . . . ?
C103 N8 C90 N7 -178.0(4) . . . . ?
C103 C104 C105 C106 0.0(8) . . . . ?
C103 C104 C112 C113 -140.9(5) . . . . ?
C103 C104 C112 C114 96.0(6) . . . . ?
C103 C108 C109 C110 -111.3(5) . . . . ?
C103 C108 C109 C111 125.4(5) . . . . ?
C104 C103 C108 C107 1.8(7) . . . . ?
C104 C103 C108 C109 179.6(5) . . . . ?
C104 C105 C106 C107 -0.5(8) . . . . ?
C105 C104 C112 C113 41.4(7) . . . . ?
C105 C104 C112 C114 -81.7(6) . . . . ?
C105 C106 C107 C108 1.7(8) . . . . ?
C106 C107 C108 C103 -2.3(8) . . . . ?
C106 C107 C108 C109 179.8(5) . . . . ?
C107 C108 C109 C110 66.5(6) . . . . ?
C107 C108 C109 C111 -56.9(7) . . . . ?
C108 C103 C104 C105 -0.7(7) . . . . ?
C108 C103 C104 C112 -178.4(4) . . . . ?
C112 C104 C105 C106 177.8(5) . . . . ?
C115 O2 C118 C117 -23.2(7) . . . . ?
C115 C116 C117 C118 -25.7(11) . . . . ?
C116 C117 C118 O2 30.8(10) . . . . ?
C118 O2 C115 C116 7.3(7) . . . . ?
C119 C120 C121 C122 -177.1(9) . . . . ?
C120 C121 C122 C123 176.3(11) . . . . ?
C121 C122 C123 C124 -180.0(10) . . . . ?
C122 C123 C124 C125 177.8(13) . . . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1503453'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_audit_creation_date             2016-08-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.08.15 svn.r3327 for OlexSys, GUI svn.r5212)
;
#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C118 H171 Fe N8 O2 P5 Sm2, C7 H16'
_chemical_formula_sum            'C125 H187 Fe N8 O2 P5 Sm2'
_chemical_formula_weight         2345.21
_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'
Fe Fe 0.3463 0.8444 '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'
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                   13.120(3)
_cell_length_b                   20.386(4)
_cell_length_c                   24.637(5)
_cell_angle_alpha                109.26(3)
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                93.97(3)
_cell_volume                     6180(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46381
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56801
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.135
_diffrn_reflns_theta_min         1.591
_diffrn_ambient_temperature      110
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17066
_reflns_number_total             23995
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1326
_refine_ls_number_reflns         23995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      0.850
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0702
_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:
 C40(H40), C15(H15), C12(H12), C52(H52), C84(H84), C109(H109), C37(H37),
 C72(H72), C100(H100), C27(H27), C75(H75), C49(H49), C24(H24), C97(H97),
 C87(H87), C112(H112)
2.b Secondary CH2 refined with riding coordinates:
 C118(H11D,H11E), C4(H4A,H4B), C3(H3A,H3B), C117(H11F,H11G), C2(H2A,H2B),
 C1(H1A,H1B), C115(H11K,H11L), C116(H11S,H11T), C120(H12A,H12B), C121(H12C,
 H12D), C123(H12E,H12F), C122(H12G,H12H), C124(H12L,H12M)
2.c Me refined with riding coordinates:
 C125(H12I,H12J,H12K)
2.d Aromatic/amide H refined with riding coordinates:
 C46(H46), C5(H5), C106(H106), C65(H65), C30(H30), C45(H45), C20(H20),
 C47(H47), C93(H93), C9(H9), C68(H68), C35(H35), C90(H90), C80(H80), C95(H95),
 C22(H22), C34(H34), C81(H81), C70(H70), C107(H107), C10(H10), C69(H69),
 C21(H21), C33(H33), C8(H8), C105(H105), C82(H82), C94(H94)
2.e Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C26(H26A,H26B,H26C), C39(H39A,H39B,H39C), C54(H54A,H54B,
 H54C), C113(H11A,H11B,H11C), C50(H50A,H50B,H50C), C28(H28A,H28B,H28C),
 C25(H25A,H25B,H25C), C61(H61A,H61B,H61C), C13(H13A,H13B,H13C), C42(H42A,H42B,
 H42C), C14(H14A,H14B,H14C), C76(H76A,H76B,H76C), C88(H88A,H88B,H88C), C73(H73A,
 H73B,H73C), C98(H98A,H98B,H98C), C38(H38A,H38B,H38C), C60(H60A,H60B,H60C),
 C62(H62A,H62B,H62C), C86(H86A,H86B,H86C), C51(H51A,H51B,H51C), C17(H17A,H17B,
 H17C), C99(H99A,H99B,H99C), C101(H10A,H10B,H10C), C114(H11H,H11I,H11J),
 C77(H77A,H77B,H77C), C102(H10D,H10E,H10F), C89(H89A,H89B,H89C), C74(H74A,H74B,
 H74C), C53(H53A,H53B,H53C), C111(H11M,H11N,H11O), C110(H11P,H11Q,H11R),
 C85(H85A,H85B,H85C), C63(H63A,H63B,H63C), C16(H16A,H16B,H16C), C41(H41A,H41B,
 H41C), C29(H29A,H29B,H29C), C119(H11U,H11V,H11W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.46535(2) 0.20709(2) 0.70490(2) 0.01931(4) Uani 1 1 d . . . . .
Sm2 Sm 0.13356(2) 0.72196(2) 0.79081(2) 0.02092(5) Uani 1 1 d . . . . .
Fe1 Fe 0.24498(4) 0.26659(3) 0.85284(2) 0.02705(11) Uani 1 1 d . . . . .
P4 P 0.17221(7) 0.18667(5) 0.76452(4) 0.0344(2) Uani 1 1 d . . . . .
P5 P 0.17017(7) 0.29563(5) 0.77777(4) 0.02976(19) Uani 1 1 d . . . . .
P3 P 0.33160(7) 0.18098(5) 0.79195(4) 0.02954(19) Uani 1 1 d . . . . .
P1 P 0.31722(7) 0.31472(4) 0.74440(4) 0.02567(18) Uani 1 1 d . . . . .
P2 P 0.39333(7) 0.29078(4) 0.81758(4) 0.02592(18) Uani 1 1 d . . . . .
O2 O -0.04798(19) 0.68036(13) 0.75047(11) 0.0325(6) Uani 1 1 d . . . . .
O1 O 0.16648(19) 0.61863(12) 0.75757(11) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.4172(2) 0.16653(14) 0.60421(12) 0.0233(6) Uani 1 1 d . . . . .
N4 N 0.5853(2) 0.31143(14) 0.72105(12) 0.0248(6) Uani 1 1 d . . . . .
N7 N 0.1117(2) 0.80115(14) 0.73581(12) 0.0245(6) Uani 1 1 d . . . . .
N6 N 0.2132(2) 0.77757(14) 0.89034(12) 0.0231(6) Uani 1 1 d . . . . .
N8 N 0.2766(2) 0.77799(13) 0.75411(12) 0.0226(6) Uani 1 1 d . . . . .
N2 N 0.4204(2) 0.08362(13) 0.64737(12) 0.0223(6) Uani 1 1 d . . . . .
N3 N 0.6475(2) 0.21193(14) 0.72712(13) 0.0255(6) Uani 1 1 d . . . . .
N5 N 0.0482(2) 0.72995(14) 0.87898(12) 0.0254(6) Uani 1 1 d . . . . .
C40 C 0.6507(3) 0.4023(2) 0.84474(18) 0.0389(9) Uani 1 1 d . . . . .
H40 H 0.6277 0.3513 0.8312 0.047 Uiso 1 1 calc R . . . .
C64 C 0.2608(5) 0.4235(2) 0.9387(2) 0.0683(16) Uani 1 1 d . . . . .
H64A H 0.2425 0.4505 0.9772 0.103 Uiso 1 1 calc GR . . . .
H64B H 0.2220 0.4372 0.9095 0.103 Uiso 1 1 calc GR . . . .
H64C H 0.3344 0.4328 0.9365 0.103 Uiso 1 1 calc GR . . . .
C26 C 0.1458(3) -0.0191(2) 0.5718(2) 0.0509(11) Uani 1 1 d . . . . .
H26A H 0.1916 -0.0178 0.5422 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.0871 0.0071 0.5689 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.1214 -0.0677 0.5660 0.076 Uiso 1 1 calc GR . . . .
C39 C 0.4303(3) 0.3709(2) 0.61837(18) 0.0385(9) Uani 1 1 d . . . . .
H39A H 0.3941 0.3496 0.6429 0.058 Uiso 1 1 calc GR . . . .
H39B H 0.4110 0.3433 0.5777 0.058 Uiso 1 1 calc GR . . . .
H39C H 0.4115 0.4186 0.6260 0.058 Uiso 1 1 calc GR . . . .
C54 C 0.8684(4) 0.1263(3) 0.6077(2) 0.0511(11) Uani 1 1 d . . . . .
H54A H 0.9414 0.1264 0.6187 0.077 Uiso 1 1 calc GR . . . .
H54B H 0.8603 0.1363 0.5714 0.077 Uiso 1 1 calc GR . . . .
H54C H 0.8330 0.0804 0.6024 0.077 Uiso 1 1 calc GR . . . .
C113 C 0.0407(4) 0.6694(2) 0.61005(19) 0.0455(10) Uani 1 1 d . . . . .
H11A H 0.0412 0.6704 0.6501 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.0794 0.6315 0.5881 0.068 Uiso 1 1 calc GR . . . .
H11C H -0.0302 0.6618 0.5927 0.068 Uiso 1 1 calc GR . . . .
C50 C 0.5806(4) 0.1201(3) 0.8377(2) 0.0558(12) Uani 1 1 d . . . . .
H50A H 0.5518 0.0929 0.7984 0.084 Uiso 1 1 calc GR . . . .
H50B H 0.5247 0.1347 0.8624 0.084 Uiso 1 1 calc GR . . . .
H50C H 0.6232 0.0914 0.8529 0.084 Uiso 1 1 calc GR . . . .
C28 C 0.6664(3) -0.0115(2) 0.6982(2) 0.0503(11) Uani 1 1 d . . . . .
H28A H 0.6353 0.0003 0.7350 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.7337 0.0150 0.7039 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.6746 -0.0616 0.6840 0.075 Uiso 1 1 calc GR . . . .
C25 C 0.1359(3) 0.0088(2) 0.6789(2) 0.0526(12) Uani 1 1 d . . . . .
H25A H 0.1136 -0.0403 0.6723 0.079 Uiso 1 1 calc GR . . . .
H25B H 0.0757 0.0343 0.6776 0.079 Uiso 1 1 calc GR . . . .
H25C H 0.1746 0.0292 0.7168 0.079 Uiso 1 1 calc GR . . . .
C61 C 0.2898(3) 0.1708(2) 0.93274(19) 0.0451(10) Uani 1 1 d . . . . .
H61A H 0.2504 0.1292 0.9054 0.068 Uiso 1 1 calc GR . . . .
H61B H 0.2838 0.1709 0.9722 0.068 Uiso 1 1 calc GR . . . .
H61C H 0.3621 0.1705 0.9248 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.1333(3) 0.1303(3) 0.5288(2) 0.0535(12) Uani 1 1 d . . . . .
H13A H 0.1042 0.1439 0.4970 0.080 Uiso 1 1 calc GR . . . .
H13B H 0.0781 0.1203 0.5508 0.080 Uiso 1 1 calc GR . . . .
H13C H 0.1695 0.0885 0.5133 0.080 Uiso 1 1 calc GR . . . .
C46 C 0.8910(3) 0.1135(2) 0.7764(2) 0.0419(10) Uani 1 1 d . . . . .
H46 H 0.9448 0.0900 0.7870 0.050 Uiso 1 1 calc R . . . .
C42 C 0.5910(4) 0.4386(3) 0.8963(2) 0.0588(13) Uani 1 1 d . . . . .
H42A H 0.5178 0.4336 0.8836 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.6158 0.4882 0.9122 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.6014 0.4170 0.9262 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.1555(3) 0.2571(3) 0.5915(2) 0.0527(12) Uani 1 1 d . . . . .
H14A H 0.2052 0.2940 0.6173 0.079 Uiso 1 1 calc GR . . . .
H14B H 0.0980 0.2493 0.6130 0.079 Uiso 1 1 calc GR . . . .
H14C H 0.1299 0.2713 0.5592 0.079 Uiso 1 1 calc GR . . . .
C76 C -0.2431(3) 0.8153(3) 0.8835(3) 0.0627(15) Uani 1 1 d . . . . .
H76A H -0.2738 0.7775 0.8491 0.094 Uiso 1 1 calc GR . . . .
H76B H -0.2408 0.8596 0.8760 0.094 Uiso 1 1 calc GR . . . .
H76C H -0.2845 0.8181 0.9159 0.094 Uiso 1 1 calc GR . . . .
C88 C 0.2358(4) 0.9888(2) 0.9654(2) 0.0478(10) Uani 1 1 d . . . . .
H88A H 0.2850 1.0185 0.9970 0.072 Uiso 1 1 calc GR . . . .
H88B H 0.1729 1.0120 0.9650 0.072 Uiso 1 1 calc GR . . . .
H88C H 0.2658 0.9807 0.9286 0.072 Uiso 1 1 calc GR . . . .
C73 C 0.1235(4) 0.5957(2) 0.9569(2) 0.0492(11) Uani 1 1 d . . . . .
H73A H 0.1434 0.6439 0.9821 0.074 Uiso 1 1 calc GR . . . .
H73B H 0.1849 0.5705 0.9491 0.074 Uiso 1 1 calc GR . . . .
H73C H 0.0768 0.5726 0.9760 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.5905(3) 0.1796(2) 0.54216(16) 0.0331(8) Uani 1 1 d . . . . .
H15 H 0.5963 0.1893 0.5848 0.040 Uiso 1 1 calc R . . . .
C6 C 0.4000(3) 0.18696(16) 0.55433(14) 0.0245(7) Uani 1 1 d . . . . .
C12 C 0.2078(3) 0.1893(2) 0.56813(18) 0.0406(9) Uani 1 1 d . . . . .
H12 H 0.2317 0.1756 0.6019 0.049 Uiso 1 1 calc R . . . .
C71 C -0.0256(3) 0.63490(18) 0.90988(15) 0.0320(8) Uani 1 1 d . . . . .
C59 C 0.2354(4) 0.3471(2) 0.92788(17) 0.0428(10) Uani 1 1 d . . . . .
C5 C 0.3995(2) 0.10066(16) 0.60087(14) 0.0231(7) Uani 1 1 d . . . . .
H5 H 0.3721 0.0661 0.5656 0.028 Uiso 1 1 calc R . . . .
C52 C 0.8219(3) 0.1825(2) 0.65540(18) 0.0389(9) Uani 1 1 d . . . . .
H52 H 0.7508 0.1867 0.6407 0.047 Uiso 1 1 calc R . . . .
C18 C 0.4017(3) 0.01218(16) 0.64395(14) 0.0243(7) Uani 1 1 d . . . . .
C118 C -0.1318(3) 0.7148(2) 0.7348(2) 0.0466(10) Uani 1 1 d . . . . .
H11D H -0.1098 0.7397 0.7085 0.056 Uiso 1 1 calc R . . . .
H11E H -0.1540 0.7493 0.7698 0.056 Uiso 1 1 calc R . . . .
C44 C 0.8150(3) 0.16354(19) 0.70967(17) 0.0336(8) Uani 1 1 d . . . . .
C98 C 0.3449(3) 0.66202(19) 0.60134(18) 0.0400(9) Uani 1 1 d . . . . .
H98A H 0.2981 0.6210 0.5791 0.060 Uiso 1 1 calc GR . . . .
H98B H 0.4118 0.6582 0.5855 0.060 Uiso 1 1 calc GR . . . .
H98C H 0.3165 0.7043 0.5989 0.060 Uiso 1 1 calc GR . . . .
C43 C 0.7321(2) 0.18023(17) 0.74471(16) 0.0273(7) Uani 1 1 d . . . . .
C106 C -0.1028(3) 0.8743(2) 0.64098(19) 0.0429(10) Uani 1 1 d . . . . .
H106 H -0.1521 0.8907 0.6199 0.052 Uiso 1 1 calc R . . . .
C65 C 0.1343(2) 0.75628(16) 0.91272(15) 0.0246(7) Uani 1 1 d . . . . .
H65 H 0.1389 0.7597 0.9522 0.030 Uiso 1 1 calc R . . . .
C84 C 0.3943(3) 0.7034(2) 0.87794(18) 0.0430(10) Uani 1 1 d . . . . .
H84 H 0.3354 0.6964 0.8482 0.052 Uiso 1 1 calc R . . . .
C4 C 0.3316(3) 0.41186(17) 0.77094(16) 0.0291(7) Uani 1 1 d . . . . .
H4A H 0.3218 0.4293 0.8126 0.035 Uiso 1 1 calc R . . . .
H4B H 0.4020 0.4286 0.7661 0.035 Uiso 1 1 calc R . . . .
C38 C 0.6029(4) 0.3992(2) 0.5891(2) 0.0514(11) Uani 1 1 d . . . . .
H38A H 0.5852 0.4464 0.5929 0.077 Uiso 1 1 calc GR . . . .
H38B H 0.5830 0.3680 0.5495 0.077 Uiso 1 1 calc GR . . . .
H38C H 0.6770 0.4004 0.5978 0.077 Uiso 1 1 calc GR . . . .
C91 C 0.3819(2) 0.78561(17) 0.74452(15) 0.0253(7) Uani 1 1 d . . . . .
C109 C -0.0064(3) 0.9094(2) 0.79765(17) 0.0374(9) Uani 1 1 d . . . . .
H109 H 0.0085 0.8709 0.8128 0.045 Uiso 1 1 calc R . . . .
C30 C 0.6610(2) 0.27984(18) 0.73551(15) 0.0264(7) Uani 1 1 d . . . . .
H30 H 0.7251 0.3055 0.7519 0.032 Uiso 1 1 calc R . . . .
C31 C 0.5991(2) 0.38568(17) 0.73724(16) 0.0270(7) Uani 1 1 d . . . . .
C60 C 0.4152(4) 0.3189(3) 0.9623(2) 0.0564(12) Uani 1 1 d . . . . .
H60A H 0.4538 0.2782 0.9472 0.085 Uiso 1 1 calc GR . . . .
H60B H 0.4195 0.3333 1.0045 0.085 Uiso 1 1 calc GR . . . .
H60C H 0.4443 0.3573 0.9508 0.085 Uiso 1 1 calc GR . . . .
C37 C 0.5455(3) 0.37258(19) 0.63152(17) 0.0336(8) Uani 1 1 d . . . . .
H37 H 0.5622 0.3237 0.6255 0.040 Uiso 1 1 calc R . . . .
C62 C 0.0584(4) 0.1862(3) 0.8988(2) 0.0572(12) Uani 1 1 d . . . . .
H62A H 0.0039 0.1949 0.8737 0.086 Uiso 1 1 calc GR . . . .
H62B H 0.0319 0.1878 0.9355 0.086 Uiso 1 1 calc GR . . . .
H62C H 0.0815 0.1401 0.8800 0.086 Uiso 1 1 calc GR . . . .
C3 C 0.2540(3) 0.44128(18) 0.73835(16) 0.0303(8) Uani 1 1 d . . . . .
H3A H 0.2692 0.4282 0.6975 0.036 Uiso 1 1 calc R . . . .
H3B H 0.1843 0.4199 0.7393 0.036 Uiso 1 1 calc R . . . .
C86 C 0.4919(4) 0.6942(3) 0.8460(2) 0.0597(13) Uani 1 1 d . . . . .
H86A H 0.5091 0.7356 0.8353 0.090 Uiso 1 1 calc GR . . . .
H86B H 0.4803 0.6529 0.8111 0.090 Uiso 1 1 calc GR . . . .
H86C H 0.5487 0.6883 0.8713 0.090 Uiso 1 1 calc GR . . . .
C104 C 0.0304(3) 0.79810(18) 0.64206(16) 0.0283(7) Uani 1 1 d . . . . .
C56 C 0.2492(3) 0.2344(2) 0.92640(16) 0.0337(8) Uani 1 1 d . . . . .
C51 C 0.6901(4) 0.2295(3) 0.8979(2) 0.0607(13) Uani 1 1 d . . . . .
H51A H 0.6337 0.2463 0.9216 0.091 Uiso 1 1 calc GR . . . .
H51B H 0.7341 0.2695 0.8962 0.091 Uiso 1 1 calc GR . . . .
H51C H 0.7305 0.2015 0.9151 0.091 Uiso 1 1 calc GR . . . .
C72 C 0.0695(3) 0.59585(19) 0.89979(18) 0.0371(9) Uani 1 1 d . . . . .
H72 H 0.1181 0.6204 0.8815 0.044 Uiso 1 1 calc R . . . .
C117 C -0.2172(4) 0.6610(3) 0.7058(4) 0.085(2) Uani 1 1 d . . . . .
H11F H -0.2435 0.6662 0.6691 0.102 Uiso 1 1 calc R . . . .
H11G H -0.2741 0.6644 0.7309 0.102 Uiso 1 1 calc R . . . .
C66 C -0.0336(3) 0.69835(18) 0.89991(15) 0.0269(7) Uani 1 1 d . . . . .
C45 C 0.8936(3) 0.1307(2) 0.72748(19) 0.0421(10) Uani 1 1 d . . . . .
H45 H 0.9504 0.1201 0.7050 0.051 Uiso 1 1 calc R . . . .
C36 C 0.5781(3) 0.41615(18) 0.69418(16) 0.0311(8) Uani 1 1 d . . . . .
C17 C 0.6806(3) 0.2214(2) 0.52870(18) 0.0394(9) Uani 1 1 d . . . . .
H17A H 0.6820 0.2085 0.4868 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.7448 0.2112 0.5454 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.6727 0.2714 0.5453 0.059 Uiso 1 1 calc GR . . . .
C2 C 0.2557(3) 0.51986(18) 0.76362(16) 0.0288(7) Uani 1 1 d . . . . .
H2A H 0.3253 0.5411 0.7623 0.035 Uiso 1 1 calc R . . . .
H2B H 0.2416 0.5328 0.8047 0.035 Uiso 1 1 calc R . . . .
C20 C 0.4694(3) -0.09415(18) 0.64583(16) 0.0334(8) Uani 1 1 d . . . . .
H20 H 0.5262 -0.1192 0.6498 0.040 Uiso 1 1 calc R . . . .
C7 C 0.4852(3) 0.19749(17) 0.52538(15) 0.0275(7) Uani 1 1 d . . . . .
C100 C 0.4034(3) 0.90655(19) 0.82293(16) 0.0352(8) Uani 1 1 d . . . . .
H100 H 0.3388 0.8880 0.8345 0.042 Uiso 1 1 calc R . . . .
C11 C 0.3015(3) 0.20029(18) 0.53757(15) 0.0290(7) Uani 1 1 d . . . . .
C47 C 0.8108(3) 0.1298(2) 0.81070(19) 0.0375(9) Uani 1 1 d . . . . .
H47 H 0.8102 0.1174 0.8446 0.045 Uiso 1 1 calc R . . . .
C108 C -0.0199(3) 0.87854(18) 0.73236(16) 0.0291(7) Uani 1 1 d . . . . .
C27 C 0.5967(3) 0.0069(2) 0.6539(2) 0.0491(12) Uani 1 1 d . . . . .
H27 H 0.5972 0.0588 0.6660 0.059 Uiso 1 1 calc R . . . .
C92 C 0.4453(3) 0.84604(18) 0.77784(16) 0.0303(7) Uani 1 1 d . . . . .
C93 C 0.5488(3) 0.8508(2) 0.76733(17) 0.0364(8) Uani 1 1 d . . . . .
H93 H 0.5924 0.8911 0.7896 0.044 Uiso 1 1 calc R . . . .
C32 C 0.6292(3) 0.42905(19) 0.79460(17) 0.0336(8) Uani 1 1 d . . . . .
C9 C 0.3727(3) 0.2334(2) 0.46085(16) 0.0354(8) Uani 1 1 d . . . . .
H9 H 0.3632 0.2491 0.4287 0.043 Uiso 1 1 calc R . . . .
C68 C -0.2090(3) 0.6981(2) 0.92460(16) 0.0343(8) Uani 1 1 d . . . . .
H68 H -0.2720 0.7188 0.9289 0.041 Uiso 1 1 calc R . . . .
C58 C 0.1366(3) 0.3091(2) 0.91038(17) 0.0435(10) Uani 1 1 d . . . . .
C96 C 0.4231(3) 0.73120(18) 0.70225(16) 0.0307(8) Uani 1 1 d . . . . .
C99 C 0.4025(3) 0.5998(2) 0.6683(2) 0.0445(10) Uani 1 1 d . . . . .
H99A H 0.4693 0.5961 0.6524 0.067 Uiso 1 1 calc GR . . . .
H99B H 0.3558 0.5587 0.6462 0.067 Uiso 1 1 calc GR . . . .
H99C H 0.4111 0.6023 0.7088 0.067 Uiso 1 1 calc GR . . . .
C103 C 0.0421(2) 0.82736(18) 0.70290(15) 0.0252(7) Uani 1 1 d . . . . .
C35 C 0.5868(3) 0.48898(19) 0.70980(19) 0.0409(9) Uani 1 1 d . . . . .
H35 H 0.5711 0.5098 0.6814 0.049 Uiso 1 1 calc R . . . .
C90 C 0.2115(2) 0.80874(16) 0.72948(14) 0.0222(6) Uani 1 1 d . . . . .
H90 H 0.2358 0.8361 0.7074 0.027 Uiso 1 1 calc R . . . .
C75 C -0.1336(3) 0.8005(2) 0.89880(19) 0.0399(9) Uani 1 1 d . . . . .
H75 H -0.0926 0.8006 0.8659 0.048 Uiso 1 1 calc R . . . .
C78 C 0.3036(3) 0.81049(17) 0.92752(14) 0.0260(7) Uani 1 1 d . . . . .
C49 C 0.6463(3) 0.1847(2) 0.83685(18) 0.0378(9) Uani 1 1 d . . . . .
H49 H 0.6008 0.2133 0.8217 0.045 Uiso 1 1 calc R . . . .
C1 C 0.1777(3) 0.55038(19) 0.73216(16) 0.0276(7) Uani 1 1 d . . . . .
H1A H 0.1983 0.5433 0.6928 0.033 Uiso 1 1 calc R . . . .
H1B H 0.1101 0.5236 0.7281 0.033 Uiso 1 1 calc R . . . .
C80 C 0.3928(3) 0.9073(2) 1.00439(16) 0.0355(8) Uani 1 1 d . . . . .
H80 H 0.3932 0.9522 1.0327 0.043 Uiso 1 1 calc R . . . .
C23 C 0.3016(3) -0.02096(17) 0.63581(14) 0.0272(7) Uani 1 1 d . . . . .
C95 C 0.5269(3) 0.7395(2) 0.69311(18) 0.0372(9) Uani 1 1 d . . . . .
H95 H 0.5548 0.7037 0.6641 0.045 Uiso 1 1 calc R . . . .
C55 C 0.3048(3) 0.3002(2) 0.93844(15) 0.0356(8) Uani 1 1 d . . . . .
C101 C 0.3762(3) 0.9627(2) 0.79760(19) 0.0440(10) Uani 1 1 d . . . . .
H10A H 0.4380 0.9812 0.7851 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.3480 1.0006 0.8270 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.3250 0.9424 0.7644 0.066 Uiso 1 1 calc GR . . . .
C79 C 0.3035(3) 0.87760(18) 0.96840(15) 0.0291(7) Uani 1 1 d . . . . .
C114 C 0.1029(3) 0.7343(2) 0.54699(17) 0.0393(9) Uani 1 1 d . . . . .
H11H H 0.0360 0.7219 0.5244 0.059 Uiso 1 1 calc GR . . . .
H11I H 0.1491 0.6987 0.5301 0.059 Uiso 1 1 calc GR . . . .
H11J H 0.1322 0.7797 0.5467 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.2043(3) 0.01378(19) 0.63187(18) 0.0366(9) Uani 1 1 d . . . . .
H24 H 0.2237 0.0642 0.6382 0.044 Uiso 1 1 calc R . . . .
C115 C -0.0876(3) 0.6100(2) 0.7430(2) 0.0459(10) Uani 1 1 d . . . . .
H11K H -0.1146 0.6071 0.7789 0.055 Uiso 1 1 calc R . . . .
H11L H -0.0338 0.5776 0.7321 0.055 Uiso 1 1 calc R . . . .
C22 C 0.2891(3) -0.09134(17) 0.63159(15) 0.0286(7) Uani 1 1 d . . . . .
H22 H 0.2220 -0.1147 0.6250 0.034 Uiso 1 1 calc R . . . .
C77 C -0.0835(4) 0.8583(2) 0.9523(2) 0.0469(10) Uani 1 1 d . . . . .
H77A H -0.1233 0.8609 0.9852 0.070 Uiso 1 1 calc GR . . . .
H77B H -0.0813 0.9030 0.9453 0.070 Uiso 1 1 calc GR . . . .
H77C H -0.0135 0.8483 0.9608 0.070 Uiso 1 1 calc GR . . . .
C67 C -0.1270(3) 0.73014(19) 0.90695(15) 0.0290(7) Uani 1 1 d . . . . .
C34 C 0.6175(3) 0.5308(2) 0.7653(2) 0.0461(10) Uani 1 1 d . . . . .
H34 H 0.6236 0.5801 0.7749 0.055 Uiso 1 1 calc R . . . .
C83 C 0.3931(3) 0.77537(19) 0.92097(15) 0.0311(8) Uani 1 1 d . . . . .
C102 C 0.4771(4) 0.9383(2) 0.87692(18) 0.0488(11) Uani 1 1 d . . . . .
H10D H 0.4991 0.9012 0.8908 0.073 Uiso 1 1 calc GR . . . .
H10E H 0.4425 0.9713 0.9069 0.073 Uiso 1 1 calc GR . . . .
H10F H 0.5371 0.9628 0.8679 0.073 Uiso 1 1 calc GR . . . .
C57 C 0.1453(3) 0.2401(2) 0.90975(16) 0.0373(9) Uani 1 1 d . . . . .
C89 C 0.1678(4) 0.9305(2) 1.03228(18) 0.0473(10) Uani 1 1 d . . . . .
H89A H 0.1505 0.8851 1.0368 0.071 Uiso 1 1 calc GR . . . .
H89B H 0.1060 0.9552 1.0341 0.071 Uiso 1 1 calc GR . . . .
H89C H 0.2194 0.9582 1.0633 0.071 Uiso 1 1 calc GR . . . .
C48 C 0.7307(3) 0.16438(19) 0.79634(17) 0.0317(8) Uani 1 1 d . . . . .
C74 C 0.0437(3) 0.5207(2) 0.8584(2) 0.0439(10) Uani 1 1 d . . . . .
H74A H -0.0011 0.4948 0.8763 0.066 Uiso 1 1 calc GR . . . .
H74B H 0.1071 0.4980 0.8503 0.066 Uiso 1 1 calc GR . . . .
H74C H 0.0086 0.5213 0.8223 0.066 Uiso 1 1 calc GR . . . .
C19 C 0.4868(3) -0.02471(17) 0.64939(16) 0.0304(8) Uani 1 1 d . . . . .
C53 C 0.8849(4) 0.2527(2) 0.6680(2) 0.0534(11) Uani 1 1 d . . . . .
H53A H 0.8511 0.2896 0.6952 0.080 Uiso 1 1 calc GR . . . .
H53B H 0.8902 0.2628 0.6320 0.080 Uiso 1 1 calc GR . . . .
H53C H 0.9538 0.2508 0.6849 0.080 Uiso 1 1 calc GR . . . .
C97 C 0.3577(3) 0.66591(18) 0.66457(17) 0.0338(8) Uani 1 1 d . . . . .
H97 H 0.2881 0.6671 0.6791 0.041 Uiso 1 1 calc R . . . .
C81 C 0.4799(3) 0.8731(2) 0.99974(17) 0.0376(9) Uani 1 1 d . . . . .
H81 H 0.5397 0.8940 1.0250 0.045 Uiso 1 1 calc R . . . .
C70 C -0.1100(3) 0.60545(19) 0.92910(16) 0.0328(8) Uani 1 1 d . . . . .
H70 H -0.1047 0.5635 0.9375 0.039 Uiso 1 1 calc R . . . .
C111 C -0.1030(4) 0.9400(3) 0.8238(2) 0.0536(12) Uani 1 1 d . . . . .
H11M H -0.1178 0.9794 0.8111 0.080 Uiso 1 1 calc GR . . . .
H11N H -0.0917 0.9561 0.8660 0.080 Uiso 1 1 calc GR . . . .
H11O H -0.1612 0.9040 0.8110 0.080 Uiso 1 1 calc GR . . . .
C107 C -0.0918(3) 0.9012(2) 0.70044(18) 0.0368(9) Uani 1 1 d . . . . .
H107 H -0.1342 0.9358 0.7199 0.044 Uiso 1 1 calc R . . . .
C110 C 0.0848(4) 0.9643(2) 0.81751(19) 0.0523(11) Uani 1 1 d . . . . .
H11P H 0.1478 0.9425 0.8057 0.078 Uiso 1 1 calc GR . . . .
H11Q H 0.0898 0.9855 0.8596 0.078 Uiso 1 1 calc GR . . . .
H11R H 0.0757 1.0005 0.8000 0.078 Uiso 1 1 calc GR . . . .
C87 C 0.2104(3) 0.91935(19) 0.97429(16) 0.0349(8) Uani 1 1 d . . . . .
H87 H 0.1560 0.8917 0.9434 0.042 Uiso 1 1 calc R . . . .
C10 C 0.2897(3) 0.22294(19) 0.49003(16) 0.0319(8) Uani 1 1 d . . . . .
H10 H 0.2234 0.2313 0.4775 0.038 Uiso 1 1 calc R . . . .
C85 C 0.3755(5) 0.6489(2) 0.9064(2) 0.0649(15) Uani 1 1 d . . . . .
H85A H 0.3678 0.6024 0.8770 0.097 Uiso 1 1 calc GR . . . .
H85B H 0.3128 0.6569 0.9263 0.097 Uiso 1 1 calc GR . . . .
H85C H 0.4337 0.6523 0.9344 0.097 Uiso 1 1 calc GR . . . .
C69 C -0.2009(3) 0.6368(2) 0.93602(15) 0.0336(8) Uani 1 1 d . . . . .
H69 H -0.2577 0.6160 0.9486 0.040 Uiso 1 1 calc R . . . .
C112 C 0.0896(3) 0.73822(19) 0.60891(16) 0.0330(8) Uani 1 1 d . . . . .
H112 H 0.1598 0.7458 0.6295 0.040 Uiso 1 1 calc R . . . .
C63 C 0.0388(4) 0.3383(4) 0.8985(2) 0.0700(17) Uani 1 1 d . . . . .
H63A H 0.0550 0.3812 0.8898 0.105 Uiso 1 1 calc GR . . . .
H63B H -0.0002 0.3487 0.9326 0.105 Uiso 1 1 calc GR . . . .
H63C H -0.0023 0.3039 0.8655 0.105 Uiso 1 1 calc GR . . . .
C21 C 0.3723(3) -0.12729(18) 0.63674(15) 0.0310(8) Uani 1 1 d . . . . .
H21 H 0.3623 -0.1749 0.6340 0.037 Uiso 1 1 calc R . . . .
C116 C -0.1726(4) 0.5935(3) 0.6950(3) 0.0632(14) Uani 1 1 d . . . . .
H11S H -0.1452 0.5779 0.6567 0.076 Uiso 1 1 calc R . . . .
H11T H -0.2243 0.5568 0.6971 0.076 Uiso 1 1 calc R . . . .
C16 C 0.5998(3) 0.1020(2) 0.5132(2) 0.0423(10) Uani 1 1 d . . . . .
H16A H 0.5449 0.0749 0.5240 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.6666 0.0905 0.5258 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.5940 0.0907 0.4712 0.063 Uiso 1 1 calc GR . . . .
C41 C 0.7651(4) 0.4116(3) 0.8646(2) 0.0570(12) Uani 1 1 d . . . . .
H41A H 0.7759 0.3943 0.8970 0.085 Uiso 1 1 calc GR . . . .
H41B H 0.7900 0.4612 0.8769 0.085 Uiso 1 1 calc GR . . . .
H41C H 0.8029 0.3852 0.8326 0.085 Uiso 1 1 calc GR . . . .
C33 C 0.6393(3) 0.50159(19) 0.80708(19) 0.0413(9) Uani 1 1 d . . . . .
H33 H 0.6618 0.5312 0.8453 0.050 Uiso 1 1 calc R . . . .
C29 C 0.6391(4) -0.0203(4) 0.5938(3) 0.0720(16) Uani 1 1 d . . . . .
H29A H 0.6395 -0.0711 0.5817 0.108 Uiso 1 1 calc GR . . . .
H29B H 0.7091 0.0012 0.5962 0.108 Uiso 1 1 calc GR . . . .
H29C H 0.5953 -0.0080 0.5656 0.108 Uiso 1 1 calc GR . . . .
C8 C 0.4698(3) 0.2211(2) 0.47845(16) 0.0330(8) Uani 1 1 d . . . . .
H8 H 0.5266 0.2289 0.4585 0.040 Uiso 1 1 calc R . . . .
C105 C -0.0426(3) 0.8240(2) 0.61220(18) 0.0363(8) Uani 1 1 d . . . . .
H105 H -0.0504 0.8063 0.5712 0.044 Uiso 1 1 calc R . . . .
C82 C 0.4805(3) 0.8086(2) 0.95842(17) 0.0381(9) Uani 1 1 d . . . . .
H82 H 0.5417 0.7857 0.9551 0.046 Uiso 1 1 calc R . . . .
C94 C 0.5889(3) 0.7982(2) 0.72531(19) 0.0410(9) Uani 1 1 d . . . . .
H94 H 0.6592 0.8028 0.7187 0.049 Uiso 1 1 calc R . . . .
C119 C -0.0711(6) 0.4196(3) 0.6252(4) 0.102(2) Uani 1 1 d . . . . .
H11U H -0.1267 0.4469 0.6424 0.154 Uiso 1 1 calc GR . . . .
H11V H -0.0271 0.4117 0.6557 0.154 Uiso 1 1 calc GR . . . .
H11W H -0.1001 0.3746 0.5974 0.154 Uiso 1 1 calc GR . . . .
C120 C -0.0091(4) 0.4585(3) 0.5952(3) 0.0655(14) Uani 1 1 d . . . . .
H12A H -0.0550 0.4661 0.5648 0.079 Uiso 1 1 calc R . . . .
H12B H 0.0153 0.5050 0.6234 0.079 Uiso 1 1 calc R . . . .
C121 C 0.0803(4) 0.4260(2) 0.5682(3) 0.0702(16) Uani 1 1 d . . . . .
H12C H 0.0550 0.3799 0.5397 0.084 Uiso 1 1 calc R . . . .
H12D H 0.1247 0.4173 0.5986 0.084 Uiso 1 1 calc R . . . .
C123 C 0.2327(4) 0.4270(3) 0.5088(2) 0.0617(13) Uani 1 1 d . . . . .
H12E H 0.2747 0.4137 0.5376 0.074 Uiso 1 1 calc R . . . .
H12F H 0.2026 0.3832 0.4788 0.074 Uiso 1 1 calc R . . . .
C122 C 0.1467(4) 0.4635(3) 0.5383(2) 0.0608(13) Uani 1 1 d . . . . .
H12G H 0.1022 0.4747 0.5093 0.073 Uiso 1 1 calc R . . . .
H12H H 0.1760 0.5084 0.5673 0.073 Uiso 1 1 calc R . . . .
C125 C 0.3902(5) 0.4254(3) 0.4534(3) 0.0768(17) Uani 1 1 d . . . . .
H12I H 0.4304 0.4552 0.4368 0.115 Uiso 1 1 calc R . . . .
H12J H 0.4340 0.4146 0.4824 0.115 Uiso 1 1 calc R . . . .
H12K H 0.3634 0.3820 0.4228 0.115 Uiso 1 1 calc R . . . .
C124 C 0.3022(6) 0.4631(3) 0.4814(3) 0.087(2) Uani 1 1 d . . . . .
H12L H 0.3312 0.5075 0.5110 0.104 Uiso 1 1 calc R . . . .
H12M H 0.2608 0.4751 0.4517 0.104 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 P4 4.2429(14) . ?
Sm1 P5 4.6007(16) . ?
Sm1 P3 3.0085(12) . ?
Sm1 P1 2.9922(13) . ?
Sm1 P2 2.9888(14) . ?
Sm1 N1 2.370(3) . ?
Sm1 N4 2.461(3) . ?
Sm1 N2 2.456(3) . ?
Sm1 N3 2.406(3) . ?
Sm2 O2 2.500(3) . ?
Sm2 O1 2.080(2) . ?
Sm2 N7 2.446(3) . ?
Sm2 N6 2.465(3) . ?
Sm2 N8 2.497(3) . ?
Sm2 N5 2.468(3) . ?
Fe1 P4 2.3430(15) . ?
Fe1 P5 2.3049(12) . ?
Fe1 P3 2.3120(13) . ?
Fe1 P2 2.2682(12) . ?
Fe1 C59 2.046(4) . ?
Fe1 C56 2.120(4) . ?
Fe1 C58 2.096(4) . ?
Fe1 C55 2.074(4) . ?
Fe1 C57 2.144(4) . ?
P4 P5 2.1382(14) . ?
P4 P3 2.1804(15) . ?
P5 P1 2.2028(14) . ?
P3 P2 2.1950(14) . ?
P1 P2 2.2161(14) . ?
P1 C4 1.861(3) . ?
O2 C118 1.444(5) . ?
O2 C115 1.439(5) . ?
O1 C1 1.347(4) . ?
N1 C6 1.432(4) . ?
N1 C5 1.321(4) . ?
N4 C30 1.313(4) . ?
N4 C31 1.427(4) . ?
N7 C103 1.428(4) . ?
N7 C90 1.332(4) . ?
N6 C65 1.315(4) . ?
N6 C78 1.431(4) . ?
N8 C91 1.422(4) . ?
N8 C90 1.323(4) . ?
N2 C5 1.321(4) . ?
N2 C18 1.434(4) . ?
N3 C43 1.436(4) . ?
N3 C30 1.328(4) . ?
N5 C65 1.327(4) . ?
N5 C66 1.423(5) . ?
C40 H40 1.0000 . ?
C40 C42 1.535(7) . ?
C40 C32 1.525(6) . ?
C40 C41 1.529(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C59 1.500(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.537(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C37 1.521(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C52 1.537(6) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C113 C112 1.511(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.530(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.535(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.533(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C56 1.485(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.513(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.364(6) . ?
C46 C47 1.379(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.540(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C75 1.537(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C88 C87 1.520(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C72 1.538(6) . ?
C15 H15 1.0000 . ?
C15 C17 1.526(6) . ?
C15 C7 1.521(5) . ?
C15 C16 1.522(6) . ?
C6 C7 1.403(5) . ?
C6 C11 1.403(5) . ?
C12 H12 1.0000 . ?
C12 C11 1.523(5) . ?
C71 C72 1.515(5) . ?
C71 C66 1.403(5) . ?
C71 C70 1.404(5) . ?
C59 C58 1.427(7) . ?
C59 C55 1.438(6) . ?
C5 H5 0.9500 . ?
C52 H52 1.0000 . ?
C52 C44 1.515(6) . ?
C52 C53 1.531(7) . ?
C18 C23 1.406(5) . ?
C18 C19 1.413(5) . ?
C118 H11D 0.9900 . ?
C118 H11E 0.9900 . ?
C118 C117 1.478(7) . ?
C44 C43 1.421(5) . ?
C44 C45 1.392(5) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C97 1.531(6) . ?
C43 C48 1.413(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.379(6) . ?
C106 C105 1.371(6) . ?
C65 H65 0.9500 . ?
C84 H84 1.0000 . ?
C84 C86 1.534(7) . ?
C84 C83 1.503(5) . ?
C84 C85 1.510(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.531(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C37 1.541(6) . ?
C91 C92 1.411(5) . ?
C91 C96 1.413(5) . ?
C109 H109 1.0000 . ?
C109 C108 1.515(6) . ?
C109 C111 1.535(6) . ?
C109 C110 1.518(7) . ?
C30 H30 0.9500 . ?
C31 C36 1.418(5) . ?
C31 C32 1.412(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C55 1.504(6) . ?
C37 H37 1.0000 . ?
C37 C36 1.522(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C57 1.475(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.513(5) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C104 C103 1.412(5) . ?
C104 C112 1.521(5) . ?
C104 C105 1.406(5) . ?
C56 C55 1.413(6) . ?
C56 C57 1.423(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C49 1.530(7) . ?
C72 H72 1.0000 . ?
C72 C74 1.535(6) . ?
C117 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C117 C116 1.481(8) . ?
C66 C67 1.419(5) . ?
C45 H45 0.9500 . ?
C36 C35 1.400(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.531(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(5) . ?
C20 C21 1.369(6) . ?
C7 C8 1.401(5) . ?
C100 H100 1.0000 . ?
C100 C92 1.524(5) . ?
C100 C101 1.526(6) . ?
C100 C102 1.519(6) . ?
C11 C10 1.398(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(5) . ?
C108 C103 1.402(5) . ?
C108 C107 1.390(5) . ?
C27 H27 1.0000 . ?
C27 C19 1.520(6) . ?
C27 C29 1.553(8) . ?
C92 C93 1.400(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.383(6) . ?
C32 C33 1.402(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C9 C8 1.386(5) . ?
C68 H68 0.9500 . ?
C68 C67 1.386(5) . ?
C68 C69 1.378(6) . ?
C58 C57 1.414(6) . ?
C58 C63 1.503(6) . ?
C96 C95 1.401(5) . ?
C96 C97 1.516(5) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 C97 1.534(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.369(6) . ?
C90 H90 0.9500 . ?
C75 H75 1.0000 . ?
C75 C77 1.524(7) . ?
C75 C67 1.520(6) . ?
C78 C79 1.406(5) . ?
C78 C83 1.407(5) . ?
C49 H49 1.0000 . ?
C49 C48 1.523(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C80 H80 0.9500 . ?
C80 C79 1.394(5) . ?
C80 C81 1.371(6) . ?
C23 C24 1.514(5) . ?
C23 C22 1.401(5) . ?
C95 H95 0.9500 . ?
C95 C94 1.374(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C79 C87 1.524(5) . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 C112 1.523(6) . ?
C24 H24 1.0000 . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.510(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.378(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.374(6) . ?
C83 C82 1.405(5) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C87 1.519(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C97 H97 1.0000 . ?
C81 H81 0.9500 . ?
C81 C82 1.374(6) . ?
C70 H70 0.9500 . ?
C70 C69 1.385(6) . ?
C111 H11M 0.9800 . ?
C111 H11N 0.9800 . ?
C111 H11O 0.9800 . ?
C107 H107 0.9500 . ?
C110 H11P 0.9800 . ?
C110 H11Q 0.9800 . ?
C110 H11R 0.9800 . ?
C87 H87 1.0000 . ?
C10 H10 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C69 H69 0.9500 . ?
C112 H112 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C21 H21 0.9500 . ?
C116 H11S 0.9900 . ?
C116 H11T 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C33 H33 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8 H8 0.9500 . ?
C105 H105 0.9500 . ?
C82 H82 0.9500 . ?
C94 H94 0.9500 . ?
C119 H11U 0.9800 . ?
C119 H11V 0.9800 . ?
C119 H11W 0.9800 . ?
C119 C120 1.487(10) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.474(9) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.497(9) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C123 C122 1.488(8) . ?
C123 C124 1.462(9) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C125 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 C124 1.507(9) . ?
C124 H12L 0.9900 . ?
C124 H12M 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
P4 Sm1 P5 27.60(2) . . ?
P3 Sm1 P4 29.14(3) . . ?
P3 Sm1 P5 46.61(3) . . ?
P1 Sm1 P4 50.96(3) . . ?
P1 Sm1 P5 23.40(2) . . ?
P1 Sm1 P3 67.08(3) . . ?
P2 Sm1 P4 52.45(4) . . ?
P2 Sm1 P5 40.84(3) . . ?
P2 Sm1 P3 42.94(3) . . ?
P2 Sm1 P1 43.50(3) . . ?
N1 Sm1 P4 99.04(7) . . ?
N1 Sm1 P5 101.64(7) . . ?
N1 Sm1 P3 123.46(7) . . ?
N1 Sm1 P1 99.87(7) . . ?
N1 Sm1 P2 141.75(7) . . ?
N1 Sm1 N4 104.40(10) . . ?
N1 Sm1 N2 56.24(9) . . ?
N1 Sm1 N3 112.59(10) . . ?
N4 Sm1 P4 130.36(7) . . ?
N4 Sm1 P5 104.00(7) . . ?
N4 Sm1 P3 125.72(7) . . ?
N4 Sm1 P1 81.98(7) . . ?
N4 Sm1 P2 83.89(7) . . ?
N2 Sm1 P4 82.91(7) . . ?
N2 Sm1 P5 107.23(7) . . ?
N2 Sm1 P3 86.41(7) . . ?
N2 Sm1 P1 125.89(7) . . ?
N2 Sm1 P2 129.28(7) . . ?
N2 Sm1 N4 145.94(9) . . ?
N3 Sm1 P4 145.28(7) . . ?
N3 Sm1 P5 143.36(7) . . ?
N3 Sm1 P3 116.25(7) . . ?
N3 Sm1 P1 131.28(7) . . ?
N3 Sm1 P2 103.03(8) . . ?
N3 Sm1 N4 55.96(9) . . ?
N3 Sm1 N2 102.54(10) . . ?
O1 Sm2 O2 87.40(10) . . ?
O1 Sm2 N7 125.97(10) . . ?
O1 Sm2 N6 110.90(10) . . ?
O1 Sm2 N8 99.04(10) . . ?
O1 Sm2 N5 105.07(10) . . ?
N7 Sm2 O2 82.09(9) . . ?
N7 Sm2 N6 115.06(9) . . ?
N7 Sm2 N8 55.30(9) . . ?
N7 Sm2 N5 123.95(9) . . ?
N6 Sm2 O2 132.40(9) . . ?
N6 Sm2 N8 90.04(9) . . ?
N6 Sm2 N5 54.84(9) . . ?
N8 Sm2 O2 131.49(9) . . ?
N5 Sm2 O2 78.38(9) . . ?
N5 Sm2 N8 142.59(9) . . ?
P5 Fe1 P4 54.77(4) . . ?
P5 Fe1 P3 92.93(4) . . ?
P3 Fe1 P4 55.86(4) . . ?
P2 Fe1 P4 94.56(5) . . ?
P2 Fe1 P5 83.61(4) . . ?
P2 Fe1 P3 57.26(4) . . ?
C59 Fe1 P4 151.68(14) . . ?
C59 Fe1 P5 108.15(12) . . ?
C59 Fe1 P3 152.38(13) . . ?
C59 Fe1 P2 106.49(14) . . ?
C59 Fe1 C56 67.21(16) . . ?
C59 Fe1 C58 40.29(19) . . ?
C59 Fe1 C55 40.85(17) . . ?
C59 Fe1 C57 66.56(17) . . ?
C56 Fe1 P4 118.18(12) . . ?
C56 Fe1 P5 156.43(10) . . ?
C56 Fe1 P3 100.05(10) . . ?
C56 Fe1 P2 119.96(11) . . ?
C56 Fe1 C57 38.98(14) . . ?
C58 Fe1 P4 113.62(14) . . ?
C58 Fe1 P5 94.99(12) . . ?
C58 Fe1 P3 157.68(13) . . ?
C58 Fe1 P2 144.46(14) . . ?
C58 Fe1 C56 66.16(15) . . ?
C58 Fe1 C57 38.95(17) . . ?
C55 Fe1 P4 156.78(12) . . ?
C55 Fe1 P5 147.40(12) . . ?
C55 Fe1 P3 113.99(12) . . ?
C55 Fe1 P2 95.42(12) . . ?
C55 Fe1 C56 39.34(16) . . ?
C55 Fe1 C58 67.23(16) . . ?
C55 Fe1 C57 65.93(15) . . ?
C57 Fe1 P4 99.55(12) . . ?
C57 Fe1 P5 117.47(11) . . ?
C57 Fe1 P3 119.54(12) . . ?
C57 Fe1 P2 158.82(11) . . ?
Fe1 P4 Sm1 85.66(4) . . ?
P5 P4 Sm1 85.55(5) . . ?
P5 P4 Fe1 61.71(5) . . ?
P5 P4 P3 101.61(6) . . ?
P3 P4 Sm1 42.21(3) . . ?
P3 P4 Fe1 61.35(5) . . ?
Fe1 P5 Sm1 77.77(3) . . ?
P4 P5 Sm1 66.84(4) . . ?
P4 P5 Fe1 63.52(5) . . ?
P4 P5 P1 99.40(6) . . ?
P1 P5 Sm1 32.65(3) . . ?
P1 P5 Fe1 94.22(5) . . ?
Fe1 P3 Sm1 123.06(4) . . ?
P4 P3 Sm1 108.66(5) . . ?
P4 P3 Fe1 62.79(5) . . ?
P4 P3 P2 101.49(6) . . ?
P2 P3 Sm1 68.05(4) . . ?
P2 P3 Fe1 60.37(4) . . ?
P5 P1 Sm1 123.94(5) . . ?
P5 P1 P2 87.24(5) . . ?
P2 P1 Sm1 68.17(4) . . ?
C4 P1 Sm1 133.17(12) . . ?
C4 P1 P5 100.01(12) . . ?
C4 P1 P2 102.08(12) . . ?
Fe1 P2 Sm1 125.68(5) . . ?
P3 P2 Sm1 69.01(4) . . ?
P3 P2 Fe1 62.37(5) . . ?
P3 P2 P1 97.46(6) . . ?
P1 P2 Sm1 68.33(4) . . ?
P1 P2 Fe1 94.88(5) . . ?
C118 O2 Sm2 132.9(2) . . ?
C115 O2 Sm2 119.8(2) . . ?
C115 O2 C118 107.2(3) . . ?
C1 O1 Sm2 173.4(2) . . ?
C6 N1 Sm1 144.8(2) . . ?
C5 N1 Sm1 94.2(2) . . ?
C5 N1 C6 120.9(3) . . ?
C30 N4 Sm1 90.6(2) . . ?
C30 N4 C31 117.6(3) . . ?
C31 N4 Sm1 147.1(2) . . ?
C103 N7 Sm2 146.6(2) . . ?
C90 N7 Sm2 93.56(19) . . ?
C90 N7 C103 118.2(3) . . ?
C65 N6 Sm2 92.8(2) . . ?
C65 N6 C78 118.7(3) . . ?
C78 N6 Sm2 147.7(2) . . ?
C91 N8 Sm2 150.6(2) . . ?
C90 N8 Sm2 91.51(19) . . ?
C90 N8 C91 117.5(3) . . ?
C5 N2 Sm1 90.40(19) . . ?
C5 N2 C18 119.2(3) . . ?
C18 N2 Sm1 150.1(2) . . ?
C43 N3 Sm1 147.9(2) . . ?
C30 N3 Sm1 92.7(2) . . ?
C30 N3 C43 117.5(3) . . ?
C65 N5 Sm2 92.3(2) . . ?
C65 N5 C66 119.7(3) . . ?
C66 N5 Sm2 142.7(2) . . ?
C42 C40 H40 108.0 . . ?
C32 C40 H40 108.0 . . ?
C32 C40 C42 111.7(4) . . ?
C32 C40 C41 111.8(4) . . ?
C41 C40 H40 108.0 . . ?
C41 C40 C42 109.2(4) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
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 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
C17 C15 H15 107.5 . . ?
C7 C15 H15 107.5 . . ?
C7 C15 C17 114.8(3) . . ?
C7 C15 C16 110.0(3) . . ?
C16 C15 H15 107.5 . . ?
C16 C15 C17 109.2(3) . . ?
C7 C6 N1 118.0(3) . . ?
C11 C6 N1 120.4(3) . . ?
C11 C6 C7 121.4(3) . . ?
C13 C12 C14 111.4(3) . . ?
C13 C12 H12 107.7 . . ?
C13 C12 C11 111.0(4) . . ?
C14 C12 H12 107.7 . . ?
C11 C12 C14 111.2(3) . . ?
C11 C12 H12 107.7 . . ?
C66 C71 C72 123.0(3) . . ?
C66 C71 C70 118.7(3) . . ?
C70 C71 C72 118.3(3) . . ?
C64 C59 Fe1 127.2(3) . . ?
C58 C59 Fe1 71.7(2) . . ?
C58 C59 C64 126.6(4) . . ?
C58 C59 C55 107.3(4) . . ?
C55 C59 Fe1 70.6(2) . . ?
C55 C59 C64 125.9(5) . . ?
N1 C5 H5 120.5 . . ?
N2 C5 N1 118.9(3) . . ?
N2 C5 H5 120.5 . . ?
C54 C52 H52 108.0 . . ?
C44 C52 C54 112.2(3) . . ?
C44 C52 H52 108.0 . . ?
C44 C52 C53 111.3(4) . . ?
C53 C52 C54 109.2(3) . . ?
C53 C52 H52 108.0 . . ?
C23 C18 N2 121.6(3) . . ?
C23 C18 C19 120.2(3) . . ?
C19 C18 N2 118.3(3) . . ?
O2 C118 H11D 110.1 . . ?
O2 C118 H11E 110.1 . . ?
O2 C118 C117 107.9(4) . . ?
H11D C118 H11E 108.4 . . ?
C117 C118 H11D 110.1 . . ?
C117 C118 H11E 110.1 . . ?
C43 C44 C52 122.2(3) . . ?
C45 C44 C52 119.7(3) . . ?
C45 C44 C43 118.0(4) . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
C44 C43 N3 120.1(3) . . ?
C48 C43 N3 119.4(3) . . ?
C48 C43 C44 120.5(3) . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C105 C106 C107 120.1(3) . . ?
N6 C65 N5 118.6(3) . . ?
N6 C65 H65 120.7 . . ?
N5 C65 H65 120.7 . . ?
C86 C84 H84 106.9 . . ?
C83 C84 H84 106.9 . . ?
C83 C84 C86 112.9(4) . . ?
C83 C84 C85 110.4(4) . . ?
C85 C84 H84 106.9 . . ?
C85 C84 C86 112.3(4) . . ?
P1 C4 H4A 109.3 . . ?
P1 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C3 C4 P1 111.6(2) . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C92 C91 N8 120.4(3) . . ?
C92 C91 C96 120.2(3) . . ?
C96 C91 N8 119.3(3) . . ?
C108 C109 H109 107.5 . . ?
C108 C109 C111 112.9(4) . . ?
C108 C109 C110 110.8(3) . . ?
C111 C109 H109 107.5 . . ?
C110 C109 H109 107.5 . . ?
C110 C109 C111 110.2(4) . . ?
N4 C30 N3 119.7(3) . . ?
N4 C30 H30 120.1 . . ?
N3 C30 H30 120.1 . . ?
C36 C31 N4 118.1(3) . . ?
C32 C31 N4 122.2(3) . . ?
C32 C31 C36 119.6(3) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
C39 C37 C38 109.9(3) . . ?
C39 C37 H37 108.0 . . ?
C39 C37 C36 110.7(3) . . ?
C38 C37 H37 108.0 . . ?
C36 C37 C38 112.2(3) . . ?
C36 C37 H37 108.0 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 C4 112.6(3) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C103 C104 C112 122.4(3) . . ?
C105 C104 C103 117.7(3) . . ?
C105 C104 C112 119.8(3) . . ?
C61 C56 Fe1 128.0(3) . . ?
C55 C56 Fe1 68.5(2) . . ?
C55 C56 C61 126.4(3) . . ?
C55 C56 C57 108.1(3) . . ?
C57 C56 Fe1 71.4(2) . . ?
C57 C56 C61 125.4(4) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
C73 C72 H72 108.0 . . ?
C71 C72 C73 111.3(3) . . ?
C71 C72 H72 108.0 . . ?
C71 C72 C74 111.3(3) . . ?
C74 C72 C73 110.1(3) . . ?
C74 C72 H72 108.0 . . ?
C118 C117 H11F 110.7 . . ?
C118 C117 H11G 110.7 . . ?
C118 C117 C116 105.1(4) . . ?
H11F C117 H11G 108.8 . . ?
C116 C117 H11F 110.7 . . ?
C116 C117 H11G 110.7 . . ?
C71 C66 N5 121.4(3) . . ?
C71 C66 C67 120.1(3) . . ?
C67 C66 N5 118.3(3) . . ?
C46 C45 C44 121.5(4) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C31 C36 C37 122.4(3) . . ?
C35 C36 C31 118.9(4) . . ?
C35 C36 C37 118.6(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C3 C2 C1 113.6(3) . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.6(3) . . ?
C6 C7 C15 120.9(3) . . ?
C8 C7 C15 120.6(3) . . ?
C8 C7 C6 118.4(3) . . ?
C92 C100 H100 107.7 . . ?
C92 C100 C101 110.8(3) . . ?
C101 C100 H100 107.7 . . ?
C102 C100 H100 107.7 . . ?
C102 C100 C92 112.5(3) . . ?
C102 C100 C101 110.1(3) . . ?
C6 C11 C12 122.6(3) . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C12 119.3(3) . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
C103 C108 C109 120.3(3) . . ?
C107 C108 C109 121.0(3) . . ?
C107 C108 C103 118.7(3) . . ?
C28 C27 H27 108.8 . . ?
C28 C27 C29 109.3(4) . . ?
C19 C27 C28 112.0(4) . . ?
C19 C27 H27 108.8 . . ?
C19 C27 C29 109.1(4) . . ?
C29 C27 H27 108.8 . . ?
C91 C92 C100 121.9(3) . . ?
C93 C92 C91 118.4(3) . . ?
C93 C92 C100 119.7(3) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 C92 121.5(4) . . ?
C94 C93 H93 119.2 . . ?
C31 C32 C40 124.2(3) . . ?
C33 C32 C40 117.1(3) . . ?
C33 C32 C31 118.6(4) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C69 C68 C67 121.3(3) . . ?
C59 C58 Fe1 68.0(2) . . ?
C59 C58 C63 126.2(4) . . ?
C57 C58 Fe1 72.4(2) . . ?
C57 C58 C59 108.1(3) . . ?
C57 C58 C63 125.6(5) . . ?
C63 C58 Fe1 128.3(3) . . ?
C91 C96 C97 122.2(3) . . ?
C95 C96 C91 118.8(3) . . ?
C95 C96 C97 118.9(3) . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
C104 C103 N7 120.3(3) . . ?
C108 C103 N7 118.6(3) . . ?
C108 C103 C104 120.9(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
N7 C90 H90 120.2 . . ?
N8 C90 N7 119.6(3) . . ?
N8 C90 H90 120.2 . . ?
C76 C75 H75 107.3 . . ?
C77 C75 C76 110.9(4) . . ?
C77 C75 H75 107.3 . . ?
C67 C75 C76 114.1(4) . . ?
C67 C75 H75 107.3 . . ?
C67 C75 C77 109.7(3) . . ?
C79 C78 N6 120.4(3) . . ?
C79 C78 C83 120.9(3) . . ?
C83 C78 N6 118.7(3) . . ?
C50 C49 C51 110.8(4) . . ?
C50 C49 H49 107.7 . . ?
C51 C49 H49 107.7 . . ?
C48 C49 C50 111.1(3) . . ?
C48 C49 C51 111.6(3) . . ?
C48 C49 H49 107.7 . . ?
O1 C1 C2 115.7(3) . . ?
O1 C1 H1A 108.3 . . ?
O1 C1 H1B 108.3 . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C79 C80 H80 119.3 . . ?
C81 C80 H80 119.3 . . ?
C81 C80 C79 121.4(3) . . ?
C18 C23 C24 125.1(3) . . ?
C22 C23 C18 118.4(3) . . ?
C22 C23 C24 116.5(3) . . ?
C96 C95 H95 119.4 . . ?
C94 C95 C96 121.2(4) . . ?
C94 C95 H95 119.4 . . ?
C59 C55 Fe1 68.5(2) . . ?
C59 C55 C60 126.2(4) . . ?
C60 C55 Fe1 128.3(3) . . ?
C56 C55 Fe1 72.1(2) . . ?
C56 C55 C59 108.1(3) . . ?
C56 C55 C60 125.6(4) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C78 C79 C87 122.6(3) . . ?
C80 C79 C78 118.5(3) . . ?
C80 C79 C87 118.9(3) . . ?
H11H C114 H11I 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C112 C114 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
C26 C24 H24 108.3 . . ?
C25 C24 C26 110.5(4) . . ?
C25 C24 H24 108.3 . . ?
C23 C24 C26 110.9(3) . . ?
C23 C24 C25 110.4(3) . . ?
C23 C24 H24 108.3 . . ?
O2 C115 H11K 110.9 . . ?
O2 C115 H11L 110.9 . . ?
O2 C115 C116 104.1(3) . . ?
H11K C115 H11L 109.0 . . ?
C116 C115 H11K 110.9 . . ?
C116 C115 H11L 110.9 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C66 C67 C75 119.8(3) . . ?
C68 C67 C66 119.0(3) . . ?
C68 C67 C75 121.1(3) . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C78 C83 C84 121.7(3) . . ?
C82 C83 C84 120.7(3) . . ?
C82 C83 C78 117.5(3) . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C62 C57 Fe1 131.7(3) . . ?
C56 C57 Fe1 69.6(2) . . ?
C56 C57 C62 126.6(4) . . ?
C58 C57 Fe1 68.7(2) . . ?
C58 C57 C62 124.8(4) . . ?
C58 C57 C56 108.4(4) . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
C43 C48 C49 122.3(3) . . ?
C47 C48 C43 118.2(3) . . ?
C47 C48 C49 119.4(3) . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C18 C19 C27 122.3(3) . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 C27 118.8(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C98 C97 C99 109.4(3) . . ?
C98 C97 H97 107.9 . . ?
C96 C97 C98 112.2(3) . . ?
C96 C97 C99 111.3(3) . . ?
C96 C97 H97 107.9 . . ?
C99 C97 H97 107.9 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.8(3) . . ?
C82 C81 H81 120.1 . . ?
C71 C70 H70 119.6 . . ?
C69 C70 C71 120.9(4) . . ?
C69 C70 H70 119.6 . . ?
C109 C111 H11M 109.5 . . ?
C109 C111 H11N 109.5 . . ?
C109 C111 H11O 109.5 . . ?
H11M C111 H11N 109.5 . . ?
H11M C111 H11O 109.5 . . ?
H11N C111 H11O 109.5 . . ?
C106 C107 C108 121.2(3) . . ?
C106 C107 H107 119.4 . . ?
C108 C107 H107 119.4 . . ?
C109 C110 H11P 109.5 . . ?
C109 C110 H11Q 109.5 . . ?
C109 C110 H11R 109.5 . . ?
H11P C110 H11Q 109.5 . . ?
H11P C110 H11R 109.5 . . ?
H11Q C110 H11R 109.5 . . ?
C88 C87 C79 111.3(3) . . ?
C88 C87 H87 107.8 . . ?
C79 C87 H87 107.8 . . ?
C89 C87 C88 110.7(3) . . ?
C89 C87 C79 111.2(3) . . ?
C89 C87 H87 107.8 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C68 C69 C70 120.0(3) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C113 C112 C104 110.7(3) . . ?
C113 C112 C114 110.2(3) . . ?
C113 C112 H112 107.2 . . ?
C104 C112 C114 114.1(3) . . ?
C104 C112 H112 107.2 . . ?
C114 C112 H112 107.2 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C117 C116 C115 103.1(4) . . ?
C117 C116 H11S 111.2 . . ?
C117 C116 H11T 111.2 . . ?
C115 C116 H11S 111.2 . . ?
C115 C116 H11T 111.2 . . ?
H11S C116 H11T 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C106 C105 C104 121.4(4) . . ?
C106 C105 H105 119.3 . . ?
C104 C105 H105 119.3 . . ?
C83 C82 H82 119.1 . . ?
C81 C82 C83 121.8(4) . . ?
C81 C82 H82 119.1 . . ?
C93 C94 H94 120.1 . . ?
C95 C94 C93 119.8(3) . . ?
C95 C94 H94 120.1 . . ?
H11U C119 H11V 109.5 . . ?
H11U C119 H11W 109.5 . . ?
H11V C119 H11W 109.5 . . ?
C120 C119 H11U 109.5 . . ?
C120 C119 H11V 109.5 . . ?
C120 C119 H11W 109.5 . . ?
C119 C120 H12A 108.1 . . ?
C119 C120 H12B 108.1 . . ?
H12A C120 H12B 107.3 . . ?
C121 C120 C119 116.9(5) . . ?
C121 C120 H12A 108.1 . . ?
C121 C120 H12B 108.1 . . ?
C120 C121 H12C 107.5 . . ?
C120 C121 H12D 107.5 . . ?
C120 C121 C122 119.3(5) . . ?
H12C C121 H12D 107.0 . . ?
C122 C121 H12C 107.5 . . ?
C122 C121 H12D 107.5 . . ?
H12E C123 H12F 107.0 . . ?
C122 C123 H12E 107.5 . . ?
C122 C123 H12F 107.5 . . ?
C124 C123 H12E 107.5 . . ?
C124 C123 H12F 107.5 . . ?
C124 C123 C122 119.2(4) . . ?
C121 C122 H12G 107.9 . . ?
C121 C122 H12H 107.9 . . ?
C123 C122 C121 117.4(4) . . ?
C123 C122 H12G 107.9 . . ?
C123 C122 H12H 107.9 . . ?
H12G C122 H12H 107.2 . . ?
H12I C125 H12J 109.5 . . ?
H12I C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
C124 C125 H12I 109.5 . . ?
C124 C125 H12J 109.5 . . ?
C124 C125 H12K 109.5 . . ?
C123 C124 C125 117.8(5) . . ?
C123 C124 H12L 107.8 . . ?
C123 C124 H12M 107.8 . . ?
C125 C124 H12L 107.8 . . ?
C125 C124 H12M 107.8 . . ?
H12L C124 H12M 107.2 . . ?

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 P1 C4 C3 128.9(2) . . . . ?
Sm1 N1 C6 C7 83.4(4) . . . . ?
Sm1 N1 C6 C11 -92.5(4) . . . . ?
Sm1 N1 C5 N2 -4.9(3) . . . . ?
Sm1 N4 C30 N3 10.1(3) . . . . ?
Sm1 N4 C31 C36 -84.1(5) . . . . ?
Sm1 N4 C31 C32 93.6(5) . . . . ?
Sm1 N2 C5 N1 4.7(3) . . . . ?
Sm1 N2 C18 C23 103.0(4) . . . . ?
Sm1 N2 C18 C19 -76.5(5) . . . . ?
Sm1 N3 C43 C44 123.6(4) . . . . ?
Sm1 N3 C43 C48 -54.9(6) . . . . ?
Sm1 N3 C30 N4 -10.3(3) . . . . ?
Sm2 O2 C118 C117 172.4(4) . . . . ?
Sm2 O2 C115 C116 -154.1(3) . . . . ?
Sm2 N7 C103 C104 -95.4(4) . . . . ?
Sm2 N7 C103 C108 79.6(5) . . . . ?
Sm2 N7 C90 N8 -2.9(3) . . . . ?
Sm2 N6 C65 N5 -12.0(3) . . . . ?
Sm2 N6 C78 C79 123.9(4) . . . . ?
Sm2 N6 C78 C83 -54.0(5) . . . . ?
Sm2 N8 C91 C92 -107.8(4) . . . . ?
Sm2 N8 C91 C96 70.6(5) . . . . ?
Sm2 N8 C90 N7 2.9(3) . . . . ?
Sm2 N5 C65 N6 12.0(3) . . . . ?
Sm2 N5 C66 C71 76.6(5) . . . . ?
Sm2 N5 C66 C67 -99.2(4) . . . . ?
Fe1 C59 C58 C57 61.6(3) . . . . ?
Fe1 C59 C58 C63 -122.2(4) . . . . ?
Fe1 C59 C55 C60 122.5(4) . . . . ?
Fe1 C59 C55 C56 -61.6(3) . . . . ?
Fe1 C56 C55 C59 59.4(3) . . . . ?
Fe1 C56 C55 C60 -124.8(4) . . . . ?
Fe1 C56 C57 C62 127.4(4) . . . . ?
Fe1 C56 C57 C58 -57.9(3) . . . . ?
Fe1 C58 C57 C62 -126.7(4) . . . . ?
Fe1 C58 C57 C56 58.4(3) . . . . ?
P5 P1 C4 C3 -70.5(3) . . . . ?
P1 C4 C3 C2 173.3(3) . . . . ?
P2 P1 C4 C3 -159.8(2) . . . . ?
O2 C118 C117 C116 -10.9(7) . . . . ?
O2 C115 C116 C117 -35.9(6) . . . . ?
N1 C6 C7 C15 7.0(5) . . . . ?
N1 C6 C7 C8 -176.6(3) . . . . ?
N1 C6 C11 C12 -4.3(5) . . . . ?
N1 C6 C11 C10 177.3(3) . . . . ?
N4 C31 C36 C37 -2.4(5) . . . . ?
N4 C31 C36 C35 177.2(3) . . . . ?
N4 C31 C32 C40 0.5(5) . . . . ?
N4 C31 C32 C33 -178.9(3) . . . . ?
N6 C78 C79 C80 179.0(3) . . . . ?
N6 C78 C79 C87 -1.8(5) . . . . ?
N6 C78 C83 C84 -2.7(5) . . . . ?
N6 C78 C83 C82 -179.4(3) . . . . ?
N8 C91 C92 C100 -3.0(5) . . . . ?
N8 C91 C92 C93 179.2(3) . . . . ?
N8 C91 C96 C95 179.8(3) . . . . ?
N8 C91 C96 C97 2.9(5) . . . . ?
N2 C18 C23 C24 -2.2(5) . . . . ?
N2 C18 C23 C22 178.6(3) . . . . ?
N2 C18 C19 C20 -179.7(3) . . . . ?
N2 C18 C19 C27 -4.9(5) . . . . ?
N3 C43 C48 C47 176.2(3) . . . . ?
N3 C43 C48 C49 -4.8(5) . . . . ?
N5 C66 C67 C68 176.9(3) . . . . ?
N5 C66 C67 C75 -7.0(5) . . . . ?
C40 C32 C33 C34 -177.2(4) . . . . ?
C64 C59 C58 Fe1 123.2(4) . . . . ?
C64 C59 C58 C57 -175.3(4) . . . . ?
C64 C59 C58 C63 1.0(7) . . . . ?
C64 C59 C55 Fe1 -122.4(4) . . . . ?
C64 C59 C55 C60 0.1(7) . . . . ?
C64 C59 C55 C56 176.0(4) . . . . ?
C39 C37 C36 C31 101.7(4) . . . . ?
C39 C37 C36 C35 -77.8(4) . . . . ?
C54 C52 C44 C43 -143.9(4) . . . . ?
C54 C52 C44 C45 38.2(5) . . . . ?
C50 C49 C48 C43 112.6(4) . . . . ?
C50 C49 C48 C47 -68.5(5) . . . . ?
C28 C27 C19 C18 139.6(4) . . . . ?
C28 C27 C19 C20 -45.6(5) . . . . ?
C61 C56 C55 Fe1 122.2(4) . . . . ?
C61 C56 C55 C59 -178.5(4) . . . . ?
C61 C56 C55 C60 -2.6(6) . . . . ?
C61 C56 C57 Fe1 -123.9(4) . . . . ?
C61 C56 C57 C62 3.5(6) . . . . ?
C61 C56 C57 C58 178.2(4) . . . . ?
C13 C12 C11 C6 -113.2(4) . . . . ?
C13 C12 C11 C10 65.2(5) . . . . ?
C46 C47 C48 C43 2.0(6) . . . . ?
C46 C47 C48 C49 -177.0(4) . . . . ?
C42 C40 C32 C31 -128.6(4) . . . . ?
C42 C40 C32 C33 50.8(5) . . . . ?
C14 C12 C11 C6 122.2(4) . . . . ?
C14 C12 C11 C10 -59.4(5) . . . . ?
C76 C75 C67 C66 156.7(4) . . . . ?
C76 C75 C67 C68 -27.2(6) . . . . ?
C15 C7 C8 C9 176.0(3) . . . . ?
C6 N1 C5 N2 177.2(3) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C6 C11 C10 C9 -1.3(5) . . . . ?
C12 C11 C10 C9 -179.8(4) . . . . ?
C71 C66 C67 C68 1.0(5) . . . . ?
C71 C66 C67 C75 177.2(3) . . . . ?
C71 C70 C69 C68 -0.7(5) . . . . ?
C59 C58 C57 Fe1 -58.8(3) . . . . ?
C59 C58 C57 C62 174.5(4) . . . . ?
C59 C58 C57 C56 -0.4(4) . . . . ?
C5 N1 C6 C7 -100.2(4) . . . . ?
C5 N1 C6 C11 83.8(4) . . . . ?
C5 N2 C18 C23 -67.9(4) . . . . ?
C5 N2 C18 C19 112.5(4) . . . . ?
C52 C44 C43 N3 4.3(5) . . . . ?
C52 C44 C43 C48 -177.2(3) . . . . ?
C52 C44 C45 C46 179.3(4) . . . . ?
C18 N2 C5 N1 -179.8(3) . . . . ?
C18 C23 C24 C26 115.6(4) . . . . ?
C18 C23 C24 C25 -121.6(4) . . . . ?
C18 C23 C22 C21 1.7(5) . . . . ?
C118 O2 C115 C116 29.8(5) . . . . ?
C118 C117 C116 C115 28.3(7) . . . . ?
C44 C43 C48 C47 -2.3(5) . . . . ?
C44 C43 C48 C49 176.7(3) . . . . ?
C43 N3 C30 N4 -178.8(3) . . . . ?
C43 C44 C45 C46 1.3(6) . . . . ?
C65 N6 C78 C79 -70.4(4) . . . . ?
C65 N6 C78 C83 111.7(4) . . . . ?
C65 N5 C66 C71 -69.0(4) . . . . ?
C65 N5 C66 C67 115.2(4) . . . . ?
C84 C83 C82 C81 -177.2(4) . . . . ?
C4 C3 C2 C1 -179.3(3) . . . . ?
C38 C37 C36 C31 -135.2(4) . . . . ?
C38 C37 C36 C35 45.3(5) . . . . ?
C91 N8 C90 N7 177.9(3) . . . . ?
C91 C92 C93 C94 0.3(5) . . . . ?
C91 C96 C95 C94 1.7(6) . . . . ?
C91 C96 C97 C98 111.3(4) . . . . ?
C91 C96 C97 C99 -125.7(4) . . . . ?
C109 C108 C103 N7 5.0(5) . . . . ?
C109 C108 C103 C104 180.0(3) . . . . ?
C109 C108 C107 C106 178.6(4) . . . . ?
C30 N4 C31 C36 129.6(3) . . . . ?
C30 N4 C31 C32 -52.7(4) . . . . ?
C30 N3 C43 C44 -78.3(4) . . . . ?
C30 N3 C43 C48 103.2(4) . . . . ?
C31 N4 C30 N3 172.5(3) . . . . ?
C31 C36 C35 C34 1.6(6) . . . . ?
C31 C32 C33 C34 2.2(6) . . . . ?
C37 C36 C35 C34 -178.9(4) . . . . ?
C3 C2 C1 O1 171.4(3) . . . . ?
C86 C84 C83 C78 138.9(4) . . . . ?
C86 C84 C83 C82 -44.6(5) . . . . ?
C51 C49 C48 C43 -123.2(4) . . . . ?
C51 C49 C48 C47 55.7(5) . . . . ?
C72 C71 C66 N5 0.5(5) . . . . ?
C72 C71 C66 C67 176.2(3) . . . . ?
C72 C71 C70 C69 -176.4(3) . . . . ?
C66 N5 C65 N6 171.9(3) . . . . ?
C66 C71 C72 C73 112.3(4) . . . . ?
C66 C71 C72 C74 -124.5(4) . . . . ?
C66 C71 C70 C69 2.4(5) . . . . ?
C45 C46 C47 C48 -0.1(6) . . . . ?
C45 C44 C43 N3 -177.9(3) . . . . ?
C45 C44 C43 C48 0.6(5) . . . . ?
C36 C31 C32 C40 178.1(3) . . . . ?
C36 C31 C32 C33 -1.3(5) . . . . ?
C36 C35 C34 C33 -0.7(6) . . . . ?
C17 C15 C7 C6 -153.6(3) . . . . ?
C17 C15 C7 C8 30.1(5) . . . . ?
C7 C6 C11 C12 179.9(3) . . . . ?
C7 C6 C11 C10 1.5(5) . . . . ?
C100 C92 C93 C94 -177.6(4) . . . . ?
C11 C6 C7 C15 -177.1(3) . . . . ?
C11 C6 C7 C8 -0.7(5) . . . . ?
C47 C46 C45 C44 -1.7(6) . . . . ?
C92 C91 C96 C95 -1.8(5) . . . . ?
C92 C91 C96 C97 -178.8(3) . . . . ?
C92 C93 C94 C95 -0.5(6) . . . . ?
C32 C31 C36 C37 179.9(3) . . . . ?
C32 C31 C36 C35 -0.6(5) . . . . ?
C58 C59 C55 Fe1 62.7(3) . . . . ?
C58 C59 C55 C60 -174.7(4) . . . . ?
C58 C59 C55 C56 1.1(4) . . . . ?
C96 C91 C92 C100 178.7(3) . . . . ?
C96 C91 C92 C93 0.9(5) . . . . ?
C96 C95 C94 C93 -0.5(6) . . . . ?
C103 N7 C90 N8 -172.2(3) . . . . ?
C103 C104 C112 C113 79.8(4) . . . . ?
C103 C104 C112 C114 -155.3(3) . . . . ?
C103 C104 C105 C106 -2.0(6) . . . . ?
C103 C108 C107 C106 -0.1(6) . . . . ?
C35 C34 C33 C32 -1.2(7) . . . . ?
C90 N7 C103 C104 64.8(4) . . . . ?
C90 N7 C103 C108 -120.3(3) . . . . ?
C90 N8 C91 C92 82.4(4) . . . . ?
C90 N8 C91 C96 -99.2(4) . . . . ?
C78 N6 C65 N5 175.6(3) . . . . ?
C78 C79 C87 C88 -121.4(4) . . . . ?
C78 C79 C87 C89 114.7(4) . . . . ?
C78 C83 C82 C81 -0.5(6) . . . . ?
C80 C79 C87 C88 57.7(5) . . . . ?
C80 C79 C87 C89 -66.1(5) . . . . ?
C80 C81 C82 C83 -1.2(6) . . . . ?
C23 C18 C19 C20 0.7(5) . . . . ?
C23 C18 C19 C27 175.5(4) . . . . ?
C23 C22 C21 C20 -0.4(5) . . . . ?
C95 C96 C97 C98 -65.6(4) . . . . ?
C95 C96 C97 C99 57.4(5) . . . . ?
C55 C59 C58 Fe1 -62.0(3) . . . . ?
C55 C59 C58 C57 -0.5(4) . . . . ?
C55 C59 C58 C63 175.8(4) . . . . ?
C55 C56 C57 Fe1 58.9(3) . . . . ?
C55 C56 C57 C62 -173.6(4) . . . . ?
C55 C56 C57 C58 1.1(4) . . . . ?
C101 C100 C92 C91 -95.2(4) . . . . ?
C101 C100 C92 C93 82.6(4) . . . . ?
C79 C78 C83 C84 179.4(4) . . . . ?
C79 C78 C83 C82 2.7(5) . . . . ?
C79 C80 C81 C82 0.8(6) . . . . ?
C24 C23 C22 C21 -177.6(3) . . . . ?
C115 O2 C118 C117 -12.1(6) . . . . ?
C22 C23 C24 C26 -65.1(4) . . . . ?
C22 C23 C24 C25 57.6(4) . . . . ?
C77 C75 C67 C66 -78.2(4) . . . . ?
C77 C75 C67 C68 97.9(4) . . . . ?
C67 C68 C69 C70 -1.0(6) . . . . ?
C83 C78 C79 C80 -3.2(5) . . . . ?
C83 C78 C79 C87 176.0(3) . . . . ?
C102 C100 C92 C91 141.0(4) . . . . ?
C102 C100 C92 C93 -41.2(5) . . . . ?
C57 C56 C55 Fe1 -60.7(3) . . . . ?
C57 C56 C55 C59 -1.3(4) . . . . ?
C57 C56 C55 C60 174.5(4) . . . . ?
C19 C18 C23 C24 177.4(3) . . . . ?
C19 C18 C23 C22 -1.8(5) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C53 C52 C44 C43 93.4(4) . . . . ?
C53 C52 C44 C45 -84.4(4) . . . . ?
C97 C96 C95 C94 178.7(4) . . . . ?
C81 C80 C79 C78 1.4(6) . . . . ?
C81 C80 C79 C87 -177.8(4) . . . . ?
C70 C71 C72 C73 -68.8(5) . . . . ?
C70 C71 C72 C74 54.4(5) . . . . ?
C70 C71 C66 N5 -178.3(3) . . . . ?
C70 C71 C66 C67 -2.6(5) . . . . ?
C111 C109 C108 C103 -156.5(4) . . . . ?
C111 C109 C108 C107 24.9(5) . . . . ?
C107 C106 C105 C104 0.7(6) . . . . ?
C107 C108 C103 N7 -176.3(3) . . . . ?
C107 C108 C103 C104 -1.4(5) . . . . ?
C110 C109 C108 C103 79.3(4) . . . . ?
C110 C109 C108 C107 -99.3(4) . . . . ?
C10 C9 C8 C7 0.6(6) . . . . ?
C85 C84 C83 C78 -94.5(4) . . . . ?
C85 C84 C83 C82 82.0(5) . . . . ?
C69 C68 C67 C66 0.8(5) . . . . ?
C69 C68 C67 C75 -175.3(4) . . . . ?
C112 C104 C103 N7 0.2(5) . . . . ?
C112 C104 C103 C108 -174.6(3) . . . . ?
C112 C104 C105 C106 175.1(4) . . . . ?
C63 C58 C57 Fe1 124.9(4) . . . . ?
C63 C58 C57 C62 -1.8(7) . . . . ?
C63 C58 C57 C56 -176.6(4) . . . . ?
C21 C20 C19 C18 0.6(6) . . . . ?
C21 C20 C19 C27 -174.4(4) . . . . ?
C16 C15 C7 C6 82.8(4) . . . . ?
C16 C15 C7 C8 -93.5(4) . . . . ?
C41 C40 C32 C31 108.6(4) . . . . ?
C41 C40 C32 C33 -72.0(5) . . . . ?
C29 C27 C19 C18 -99.2(5) . . . . ?
C29 C27 C19 C20 75.5(5) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C105 C106 C107 C108 0.4(6) . . . . ?
C105 C104 C103 N7 177.3(3) . . . . ?
C105 C104 C103 C108 2.4(5) . . . . ?
C105 C104 C112 C113 -97.2(4) . . . . ?
C105 C104 C112 C114 27.7(5) . . . . ?
C119 C120 C121 C122 -178.8(6) . . . . ?
C120 C121 C122 C123 -176.6(5) . . . . ?
C122 C123 C124 C125 178.3(6) . . . . ?
C124 C123 C122 C121 -177.2(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
