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

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

data_p21n
_database_code_depnum_ccdc_archive 'CCDC 1952438'
loop_
_audit_author_name
_audit_author_address
'JUN WANG'
;James Cook University
Australia
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H35 Co N2 O4, C4 H8 O'
_chemical_formula_sum            'C33 H43 Co N2 O5'
_chemical_formula_weight         606.62
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1122(10)
_cell_length_b                   17.1592(17)
_cell_length_c                   18.425(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.195(4)
_cell_angle_gamma                90
_cell_volume                     3457.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3651
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.98
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21302
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.634
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2892
_reflns_number_total             6021
_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     >2sigma(I)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_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         0.558
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2308
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C30 = C30-C31 = C32-C33
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(O5) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Co1 Co 0.66010(5) 0.37619(3) 0.64879(4) 0.0643(3) Uani 1 1 d . . . . .
O1 O 0.5198(3) 0.4798(2) 0.7238(2) 0.1006(13) Uani 1 1 d . . . . .
N1 N 0.4322(3) 0.36404(19) 0.6893(2) 0.0561(9) Uani 1 1 d . . . . .
C1 C 0.4475(4) 0.2971(2) 0.6540(2) 0.0550(11) Uani 1 1 d . . . . .
H1 H 0.3875 0.2587 0.6480 0.066 Uiso 1 1 calc R . . . .
O2 O 0.6357(5) 0.5157(3) 0.5604(3) 0.1399(19) Uani 1 1 d . . . . .
N2 N 0.5472(3) 0.28757(19) 0.62882(19) 0.0521(9) Uani 1 1 d . . . . .
C2 C 0.3259(4) 0.3773(2) 0.7225(2) 0.0555(11) Uani 1 1 d . . . . .
O3 O 0.8071(5) 0.3889(3) 0.7947(3) 0.1269(18) Uani 1 1 d . . . . .
C3 C 0.2254(4) 0.4136(3) 0.6819(3) 0.0653(13) Uani 1 1 d . . . . .
O4 O 0.8451(4) 0.3041(3) 0.5741(3) 0.1362(19) Uani 1 1 d . . . . .
C4 C 0.1246(5) 0.4244(3) 0.7154(3) 0.0833(16) Uani 1 1 d . . . . .
H4 H 0.0562 0.4497 0.6896 0.100 Uiso 1 1 calc R . . . .
O5 O 0.2384(7) 0.1743(5) 0.6336(5) 0.233(3) Uani 1 1 d D U . . .
C5 C 0.1228(5) 0.3994(4) 0.7842(4) 0.0989(19) Uani 1 1 d . . . . .
H5 H 0.0529 0.4062 0.8047 0.119 Uiso 1 1 calc R . . . .
C6 C 0.2251(6) 0.3634(3) 0.8251(3) 0.0920(18) Uani 1 1 d . . . . .
H6 H 0.2241 0.3476 0.8732 0.110 Uiso 1 1 calc R . . . .
C7 C 0.3290(4) 0.3510(3) 0.7940(3) 0.0722(14) Uani 1 1 d . . . . .
C8 C 0.2237(5) 0.4429(3) 0.6040(3) 0.0774(15) Uani 1 1 d . . . . .
H8 H 0.3025 0.4292 0.5905 0.093 Uiso 1 1 calc R . . . .
C9 C 0.1256(7) 0.4038(5) 0.5497(4) 0.137(3) Uani 1 1 d . . . . .
H9A H 0.1418 0.3489 0.5487 0.205 Uiso 1 1 calc GR . . . .
H9B H 0.1245 0.4253 0.5015 0.205 Uiso 1 1 calc GR . . . .
H9C H 0.0477 0.4121 0.5640 0.205 Uiso 1 1 calc GR . . . .
C10 C 0.2117(9) 0.5308(4) 0.5996(5) 0.151(3) Uani 1 1 d . . . . .
H10A H 0.1368 0.5463 0.6145 0.226 Uiso 1 1 calc GR . . . .
H10B H 0.2113 0.5474 0.5498 0.226 Uiso 1 1 calc GR . . . .
H10C H 0.2795 0.5543 0.6316 0.226 Uiso 1 1 calc GR . . . .
C11 C 0.4405(6) 0.3121(4) 0.8387(4) 0.0967(19) Uani 1 1 d . . . . .
H11 H 0.4962 0.3003 0.8045 0.116 Uiso 1 1 calc R . . . .
C12 C 0.5055(9) 0.3665(5) 0.8943(5) 0.189(5) Uani 1 1 d . . . . .
H12A H 0.5309 0.4116 0.8700 0.283 Uiso 1 1 calc GR . . . .
H12B H 0.5761 0.3412 0.9219 0.283 Uiso 1 1 calc GR . . . .
H12C H 0.4519 0.3823 0.9272 0.283 Uiso 1 1 calc GR . . . .
C13 C 0.4063(9) 0.2345(5) 0.8698(6) 0.169(4) Uani 1 1 d . . . . .
H13A H 0.4780 0.2026 0.8820 0.254 Uiso 1 1 calc GR . . . .
H13B H 0.3472 0.2083 0.8337 0.254 Uiso 1 1 calc GR . . . .
H13C H 0.3722 0.2437 0.9134 0.254 Uiso 1 1 calc GR . . . .
C14 C 0.5620(4) 0.2166(3) 0.5897(3) 0.0555(11) Uani 1 1 d . . . . .
C15 C 0.6200(5) 0.1542(3) 0.6303(3) 0.0735(14) Uani 1 1 d . . . . .
C16 C 0.6371(6) 0.0860(3) 0.5896(4) 0.0969(19) Uani 1 1 d . . . . .
H16 H 0.6761 0.0429 0.6138 0.116 Uiso 1 1 calc R . . . .
C17 C 0.5976(7) 0.0833(4) 0.5166(5) 0.113(2) Uani 1 1 d . . . . .
H17 H 0.6081 0.0376 0.4913 0.135 Uiso 1 1 calc R . . . .
C18 C 0.5421(6) 0.1460(4) 0.4781(3) 0.0905(17) Uani 1 1 d . . . . .
H18 H 0.5165 0.1423 0.4274 0.109 Uiso 1 1 calc R . . . .
C19 C 0.5240(5) 0.2141(3) 0.5138(3) 0.0718(14) Uani 1 1 d . . . . .
C20 C 0.6609(5) 0.1574(3) 0.7112(3) 0.0859(16) Uani 1 1 d . . . . .
H20 H 0.6466 0.2104 0.7276 0.103 Uiso 1 1 calc R . . . .
C21 C 0.5871(8) 0.1007(5) 0.7515(4) 0.145(3) Uani 1 1 d . . . . .
H21A H 0.5031 0.1170 0.7440 0.217 Uiso 1 1 calc GR . . . .
H21B H 0.6202 0.1008 0.8032 0.217 Uiso 1 1 calc GR . . . .
H21C H 0.5919 0.0491 0.7321 0.217 Uiso 1 1 calc GR . . . .
C22 C 0.8015(7) 0.1412(5) 0.7299(5) 0.155(3) Uani 1 1 d . . . . .
H22A H 0.8185 0.0910 0.7111 0.233 Uiso 1 1 calc GR . . . .
H22B H 0.8278 0.1421 0.7824 0.233 Uiso 1 1 calc GR . . . .
H22C H 0.8444 0.1806 0.7076 0.233 Uiso 1 1 calc GR . . . .
C23 C 0.4648(5) 0.2838(4) 0.4719(3) 0.0833(16) Uani 1 1 d . . . . .
H23 H 0.4712 0.3276 0.5064 0.100 Uiso 1 1 calc R . . . .
C24 C 0.5313(6) 0.3069(4) 0.4097(4) 0.118(2) Uani 1 1 d . . . . .
H24A H 0.6172 0.3119 0.4286 0.177 Uiso 1 1 calc GR . . . .
H24B H 0.4999 0.3558 0.3891 0.177 Uiso 1 1 calc GR . . . .
H24C H 0.5188 0.2676 0.3720 0.177 Uiso 1 1 calc GR . . . .
C25 C 0.3290(6) 0.2691(4) 0.4437(4) 0.116(2) Uani 1 1 d . . . . .
H25A H 0.3193 0.2230 0.4138 0.174 Uiso 1 1 calc GR . . . .
H25B H 0.2945 0.3129 0.4148 0.174 Uiso 1 1 calc GR . . . .
H25C H 0.2877 0.2624 0.4849 0.174 Uiso 1 1 calc GR . . . .
C26 C 0.5304(4) 0.4187(3) 0.6938(3) 0.0668(13) Uani 1 1 d . . . . .
C27 C 0.6438(5) 0.4594(4) 0.5932(3) 0.0876(17) Uani 1 1 d . . . . .
C28 C 0.7517(5) 0.3826(3) 0.7371(4) 0.0817(17) Uani 1 1 d . . . . .
C29 C 0.7737(5) 0.3318(3) 0.6032(4) 0.0891(17) Uani 1 1 d . . . . .
C30 C 0.2599(11) 0.1023(7) 0.6063(8) 0.215(5) Uani 1 1 d D U . . .
H30A H 0.3238 0.0762 0.6403 0.258 Uiso 1 1 calc R . . . .
H30B H 0.2876 0.1082 0.5595 0.258 Uiso 1 1 calc R . . . .
C31 C 0.1548(13) 0.0578(9) 0.5965(9) 0.264(6) Uani 1 1 d D U . . .
H31A H 0.1705 0.0050 0.6146 0.316 Uiso 1 1 calc R . . . .
H31B H 0.1146 0.0564 0.5453 0.316 Uiso 1 1 calc R . . . .
C32 C 0.0863(16) 0.1019(11) 0.6414(10) 0.301(8) Uani 1 1 d D U . . .
H32A H 0.0052 0.1099 0.6128 0.361 Uiso 1 1 calc R . . . .
H32B H 0.0767 0.0694 0.6831 0.361 Uiso 1 1 calc R . . . .
C33 C 0.1286(12) 0.1744(9) 0.6696(8) 0.242(5) Uani 1 1 d D U . . .
H33A H 0.1492 0.1748 0.7230 0.290 Uiso 1 1 calc R . . . .
H33B H 0.0724 0.2164 0.6525 0.290 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
Co1 N2 1.965(3) . ?
Co1 C26 1.928(5) . ?
Co1 C27 1.747(6) . ?
Co1 C28 1.763(7) . ?
Co1 C29 1.804(6) . ?
O1 C26 1.201(5) . ?
N1 C1 1.346(5) . ?
N1 C2 1.441(5) . ?
N1 C26 1.430(5) . ?
C1 H1 0.9300 . ?
C1 N2 1.285(5) . ?
O2 C27 1.135(6) . ?
N2 C14 1.440(5) . ?
C2 C3 1.379(6) . ?
C2 C7 1.386(6) . ?
O3 C28 1.134(7) . ?
C3 C4 1.384(6) . ?
C3 C8 1.517(7) . ?
O4 C29 1.138(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.341(7) . ?
O5 C30 1.371(10) . ?
O5 C33 1.489(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(7) . ?
C7 C11 1.516(7) . ?
C8 H8 0.9800 . ?
C8 C9 1.501(8) . ?
C8 C10 1.515(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.478(9) . ?
C11 C13 1.523(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.397(6) . ?
C14 C19 1.388(7) . ?
C15 C16 1.420(8) . ?
C15 C20 1.480(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.339(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(7) . ?
C19 C23 1.509(7) . ?
C20 H20 0.9800 . ?
C20 C21 1.545(9) . ?
C20 C22 1.564(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C24 1.522(7) . ?
C23 C25 1.528(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.380(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.437(18) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.396(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

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
C26 Co1 N2 82.65(17) . . ?
C27 Co1 N2 121.7(2) . . ?
C27 Co1 C26 86.3(2) . . ?
C27 Co1 C28 118.2(3) . . ?
C27 Co1 C29 94.6(3) . . ?
C28 Co1 N2 117.8(2) . . ?
C28 Co1 C26 86.1(2) . . ?
C28 Co1 C29 96.9(3) . . ?
C29 Co1 N2 93.57(19) . . ?
C29 Co1 C26 176.0(2) . . ?
C1 N1 C2 121.5(3) . . ?
C1 N1 C26 115.3(4) . . ?
C26 N1 C2 123.1(4) . . ?
N1 C1 H1 120.9 . . ?
N2 C1 N1 118.2(4) . . ?
N2 C1 H1 120.9 . . ?
C1 N2 Co1 113.4(3) . . ?
C1 N2 C14 118.1(3) . . ?
C14 N2 Co1 128.5(2) . . ?
C3 C2 N1 119.2(4) . . ?
C3 C2 C7 123.0(4) . . ?
C7 C2 N1 117.8(4) . . ?
C2 C3 C4 117.4(5) . . ?
C2 C3 C8 122.4(4) . . ?
C4 C3 C8 120.2(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C30 O5 C33 111.9(9) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 117.2(5) . . ?
C2 C7 C11 122.7(4) . . ?
C6 C7 C11 120.0(5) . . ?
C3 C8 H8 107.4 . . ?
C9 C8 C3 111.6(5) . . ?
C9 C8 H8 107.4 . . ?
C9 C8 C10 111.2(6) . . ?
C10 C8 C3 111.5(5) . . ?
C10 C8 H8 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 106.8 . . ?
C7 C11 C13 110.8(6) . . ?
C12 C11 C7 110.5(6) . . ?
C12 C11 H11 106.8 . . ?
C12 C11 C13 114.6(7) . . ?
C13 C11 H11 106.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 117.6(4) . . ?
C19 C14 N2 119.2(4) . . ?
C19 C14 C15 123.1(4) . . ?
C14 C15 C16 116.2(5) . . ?
C14 C15 C20 122.7(4) . . ?
C16 C15 C20 121.1(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(6) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C23 121.3(4) . . ?
C18 C19 C14 117.7(5) . . ?
C18 C19 C23 121.1(5) . . ?
C15 C20 H20 107.9 . . ?
C15 C20 C21 111.4(5) . . ?
C15 C20 C22 109.4(5) . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 112.2(6) . . ?
C22 C20 H20 107.9 . . ?
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 . . ?
C19 C23 H23 107.5 . . ?
C19 C23 C24 111.5(5) . . ?
C19 C23 C25 111.0(5) . . ?
C24 C23 H23 107.5 . . ?
C24 C23 C25 111.7(5) . . ?
C25 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 Co1 132.1(4) . . ?
O1 C26 N1 117.5(4) . . ?
N1 C26 Co1 110.4(3) . . ?
O2 C27 Co1 176.3(6) . . ?
O3 C28 Co1 177.1(5) . . ?
O4 C29 Co1 179.6(7) . . ?
O5 C30 H30A 109.6 . . ?
O5 C30 H30B 109.6 . . ?
O5 C30 C31 110.5(12) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 112.0 . . ?
C30 C31 H31B 112.0 . . ?
C30 C31 C32 98.9(14) . . ?
H31A C31 H31B 109.7 . . ?
C32 C31 H31A 112.0 . . ?
C32 C31 H31B 112.0 . . ?
C31 C32 H32A 107.2 . . ?
C31 C32 H32B 107.2 . . ?
H32A C32 H32B 106.9 . . ?
C33 C32 C31 120.4(15) . . ?
C33 C32 H32A 107.2 . . ?
C33 C32 H32B 107.2 . . ?
O5 C33 H33A 112.8 . . ?
O5 C33 H33B 112.8 . . ?
C32 C33 O5 94.8(11) . . ?
C32 C33 H33A 112.8 . . ?
C32 C33 H33B 112.8 . . ?
H33A C33 H33B 110.2 . . ?

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
Co1 N2 C14 C15 88.8(5) . . . . ?
Co1 N2 C14 C19 -88.2(5) . . . . ?
N1 C1 N2 Co1 0.4(5) . . . . ?
N1 C1 N2 C14 -178.7(4) . . . . ?
N1 C2 C3 C4 179.2(4) . . . . ?
N1 C2 C3 C8 -2.2(7) . . . . ?
N1 C2 C7 C6 -179.3(4) . . . . ?
N1 C2 C7 C11 2.4(7) . . . . ?
C1 N1 C2 C3 -92.1(5) . . . . ?
C1 N1 C2 C7 86.4(5) . . . . ?
C1 N1 C26 Co1 -1.8(5) . . . . ?
C1 N1 C26 O1 178.8(5) . . . . ?
C1 N2 C14 C15 -92.3(5) . . . . ?
C1 N2 C14 C19 90.8(5) . . . . ?
N2 C14 C15 C16 -177.8(4) . . . . ?
N2 C14 C15 C20 2.8(7) . . . . ?
N2 C14 C19 C18 178.5(4) . . . . ?
N2 C14 C19 C23 -1.5(6) . . . . ?
C2 N1 C1 N2 -176.7(4) . . . . ?
C2 N1 C26 Co1 175.8(3) . . . . ?
C2 N1 C26 O1 -3.6(7) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C2 C3 C8 C9 119.5(6) . . . . ?
C2 C3 C8 C10 -115.4(6) . . . . ?
C2 C7 C11 C12 103.9(7) . . . . ?
C2 C7 C11 C13 -128.0(6) . . . . ?
C3 C2 C7 C6 -0.8(7) . . . . ?
C3 C2 C7 C11 -179.2(5) . . . . ?
C3 C4 C5 C6 1.9(10) . . . . ?
C4 C3 C8 C9 -62.0(7) . . . . ?
C4 C3 C8 C10 63.1(7) . . . . ?
C4 C5 C6 C7 -1.9(10) . . . . ?
O5 C30 C31 C32 -17.0(18) . . . . ?
C5 C6 C7 C2 1.3(8) . . . . ?
C5 C6 C7 C11 179.7(6) . . . . ?
C6 C7 C11 C12 -74.4(8) . . . . ?
C6 C7 C11 C13 53.7(8) . . . . ?
C7 C2 C3 C4 0.8(7) . . . . ?
C7 C2 C3 C8 179.4(5) . . . . ?
C8 C3 C4 C5 -179.9(6) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
C14 C15 C20 C21 113.2(6) . . . . ?
C14 C15 C20 C22 -122.2(6) . . . . ?
C14 C19 C23 C24 125.2(5) . . . . ?
C14 C19 C23 C25 -109.5(6) . . . . ?
C15 C14 C19 C18 1.8(7) . . . . ?
C15 C14 C19 C23 -178.3(4) . . . . ?
C15 C16 C17 C18 1.5(10) . . . . ?
C16 C15 C20 C21 -66.2(7) . . . . ?
C16 C15 C20 C22 58.3(7) . . . . ?
C16 C17 C18 C19 -0.7(10) . . . . ?
C17 C18 C19 C14 -1.0(8) . . . . ?
C17 C18 C19 C23 179.1(5) . . . . ?
C18 C19 C23 C24 -54.8(7) . . . . ?
C18 C19 C23 C25 70.4(7) . . . . ?
C19 C14 C15 C16 -0.9(7) . . . . ?
C19 C14 C15 C20 179.6(5) . . . . ?
C20 C15 C16 C17 178.7(6) . . . . ?
C26 N1 C1 N2 1.0(6) . . . . ?
C26 N1 C2 C3 90.4(5) . . . . ?
C26 N1 C2 C7 -91.1(5) . . . . ?
C30 O5 C33 C32 -13.0(16) . . . . ?
C30 C31 C32 C33 9(2) . . . . ?
C31 C32 C33 O5 2(2) . . . . ?
C33 O5 C30 C31 20.8(17) . . . . ?

_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_ry261-2ry
_database_code_depnum_ccdc_archive 'CCDC 1994647'
loop_
_audit_author_name
_audit_author_address
' Christoph Schoo'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
ravi.yadav@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H156 Co2 N8 O10 Sm2'
_chemical_formula_sum            'C116 H156 Co2 N8 O10 Sm2'
_chemical_formula_weight         2241.04
_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'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.942(2)
_cell_length_b                   24.391(5)
_cell_length_c                   18.910(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.75(3)
_cell_angle_gamma                90
_cell_volume                     5470.2(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50213
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.13
_cell_measurement_theta_min      1.92
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.8356
_exptl_absorpt_correction_T_min  0.3675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2332
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26613
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    .
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8775
_reflns_number_total             10715
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (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         1.364
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         10715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.040
_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)+(0.0573P)²+5.3570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1008
_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:
 C31(H31), C34(H34), C37(H37), C40(H40), C43(H43), C46(H46), C49(H49), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C55(H55a,H55b), C56(H56a,H56b), C57(H57a,H57b), C58(H58a,H58b)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22),
 C23(H23), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C36(H36a,H36b,
 H36c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C41(H41a,H41b,H41c), C42(H42a,
 H42b,H42c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C47(H47a,H47b,H47c),
 C48(H48a,H48b,H48c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c), C53(H53a,H53b,
 H53c), C54(H54a,H54b,H54c)
;
_atom_sites_solution_hydrogens   mixed
_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
Sm Sm 0.64408(2) 0.43422(2) 0.71847(2) 0.01751(7) Uani 1 1 d . . . . .
Co Co 0.30851(4) 0.53728(2) 0.55646(3) 0.02354(12) Uani 1 1 d . . . . .
O1 O 0.8032(2) 0.48454(10) 0.68299(14) 0.0286(6) Uani 1 1 d . . . . .
O2 O 0.4985(2) 0.49025(10) 0.64639(13) 0.0272(6) Uani 1 1 d . . . . .
O3 O 0.3475(2) 0.57531(10) 0.41521(13) 0.0270(6) Uani 1 1 d . . . . .
O4 O 0.2145(3) 0.62549(14) 0.63616(17) 0.0518(9) Uani 1 1 d . . . . .
O5 O 0.1305(3) 0.45510(14) 0.52783(17) 0.0459(8) Uani 1 1 d . . . . .
N1 N 0.6683(2) 0.51207(11) 0.79909(15) 0.0215(6) Uani 1 1 d . . . . .
N2 N 0.5523(2) 0.44385(11) 0.82705(15) 0.0204(6) Uani 1 1 d . . . . .
N3 N 0.7658(2) 0.35519(11) 0.72917(15) 0.0213(6) Uani 1 1 d . . . . .
N4 N 0.5745(2) 0.33977(11) 0.70802(15) 0.0213(6) Uani 1 1 d . . . . .
C1 C 0.4232(3) 0.50952(14) 0.60897(19) 0.0254(8) Uani 1 1 d . . . . .
C2 C 0.2508(3) 0.59138(18) 0.6046(2) 0.0344(9) Uani 1 1 d . . . . .
C3 C 0.3337(3) 0.56098(14) 0.4726(2) 0.0244(8) Uani 1 1 d . . . . .
C4 C 0.1995(3) 0.48740(17) 0.5405(2) 0.0320(9) Uani 1 1 d . . . . .
C5 C 0.5958(3) 0.49294(14) 0.84067(18) 0.0207(7) Uani 1 1 d . . . . .
C6 C 0.6793(3) 0.32081(14) 0.71700(18) 0.0220(7) Uani 1 1 d . . . . .
C7 C 0.8773(3) 0.33188(14) 0.73497(19) 0.0227(7) Uani 1 1 d . . . . .
C8 C 0.9369(3) 0.32512(15) 0.8035(2) 0.0267(8) Uani 1 1 d . . . . .
C9 C 1.0437(3) 0.30189(16) 0.8090(2) 0.0311(8) Uani 1 1 d . . . . .
H9 H 1.084402 0.297002 0.854835 0.037 Uiso 1 1 calc R . . . .
C10 C 1.0922(3) 0.28581(15) 0.7501(2) 0.0322(9) Uani 1 1 d . . . . .
H10 H 1.165121 0.269667 0.755363 0.039 Uiso 1 1 calc R . . . .
C11 C 1.0346(3) 0.29322(15) 0.6834(2) 0.0316(9) Uani 1 1 d . . . . .
H11 H 1.068808 0.282180 0.642800 0.038 Uiso 1 1 calc R . . . .
C12 C 0.9275(3) 0.31648(14) 0.6739(2) 0.0270(8) Uani 1 1 d . . . . .
C13 C 0.4855(3) 0.30009(13) 0.69535(19) 0.0216(7) Uani 1 1 d . . . . .
C14 C 0.4627(3) 0.26232(14) 0.74820(19) 0.0245(8) Uani 1 1 d . . . . .
C15 C 0.3806(3) 0.22243(16) 0.7300(2) 0.0319(9) Uani 1 1 d . . . . .
H15 H 0.366374 0.195838 0.764591 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3198(4) 0.22038(17) 0.6639(2) 0.0370(10) Uani 1 1 d . . . . .
H16 H 0.265030 0.192467 0.652917 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3385(3) 0.25892(17) 0.6137(2) 0.0337(9) Uani 1 1 d . . . . .
H17 H 0.294893 0.258008 0.568395 0.040 Uiso 1 1 calc R . . . .
C18 C 0.4206(3) 0.29943(14) 0.6282(2) 0.0253(8) Uani 1 1 d . . . . .
C19 C 0.7193(3) 0.56458(14) 0.81204(18) 0.0221(7) Uani 1 1 d . . . . .
C20 C 0.6612(3) 0.61250(14) 0.78918(19) 0.0258(8) Uani 1 1 d . . . . .
C21 C 0.7162(4) 0.66235(16) 0.8035(2) 0.0355(9) Uani 1 1 d . . . . .
H21 H 0.677352 0.695478 0.790463 0.043 Uiso 1 1 calc R . . . .
C22 C 0.8255(4) 0.66489(16) 0.8360(2) 0.0386(10) Uani 1 1 d . . . . .
H22 H 0.861358 0.699437 0.844353 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8827(4) 0.61750(17) 0.8565(2) 0.0350(9) Uani 1 1 d . . . . .
H23 H 0.958040 0.619485 0.878885 0.042 Uiso 1 1 calc R . . . .
C24 C 0.8311(3) 0.56674(15) 0.8446(2) 0.0279(8) Uani 1 1 d . . . . .
C25 C 0.4696(3) 0.42460(13) 0.87047(19) 0.0206(7) Uani 1 1 d . . . . .
C26 C 0.4997(3) 0.40885(13) 0.94147(18) 0.0218(7) Uani 1 1 d . . . . .
C27 C 0.4142(3) 0.39221(14) 0.98173(19) 0.0256(8) Uani 1 1 d . . . . .
H27 H 0.433564 0.382176 1.030167 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3036(3) 0.39007(15) 0.9529(2) 0.0281(8) Uani 1 1 d . . . . .
H28 H 0.246865 0.378909 0.981108 0.034 Uiso 1 1 calc R . . . .
C29 C 0.2753(3) 0.40434(15) 0.8823(2) 0.0272(8) Uani 1 1 d . . . . .
H29 H 0.198695 0.402208 0.862069 0.033 Uiso 1 1 calc R . . . .
C30 C 0.3566(3) 0.42176(14) 0.84013(19) 0.0227(7) Uani 1 1 d . . . . .
C31 C 0.3218(3) 0.44093(16) 0.7643(2) 0.0286(8) Uani 1 1 d . . . . .
H31 H 0.389638 0.437821 0.738276 0.034 Uiso 1 1 calc R . . . .
C32 C 0.2288(4) 0.40680(19) 0.7236(2) 0.0417(10) Uani 1 1 d . . . . .
H32A H 0.249847 0.367966 0.726474 0.063 Uiso 1 1 calc GR . . . .
H32B H 0.218423 0.418329 0.673611 0.063 Uiso 1 1 calc GR . . . .
H32C H 0.158265 0.412150 0.744480 0.063 Uiso 1 1 calc GR . . . .
C33 C 0.2911(4) 0.50086(17) 0.7657(2) 0.0365(9) Uani 1 1 d . . . . .
H33A H 0.224562 0.505549 0.790846 0.055 Uiso 1 1 calc GR . . . .
H33B H 0.274502 0.514386 0.716762 0.055 Uiso 1 1 calc GR . . . .
H33C H 0.354383 0.521605 0.790256 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.6204(3) 0.40840(15) 0.97658(19) 0.0261(8) Uani 1 1 d . . . . .
H34 H 0.670665 0.416355 0.939083 0.031 Uiso 1 1 calc R . . . .
C35 C 0.6412(3) 0.45234(15) 1.0339(2) 0.0278(8) Uani 1 1 d . . . . .
H35A H 0.623217 0.488455 1.012873 0.042 Uiso 1 1 calc GR . . . .
H35B H 0.720572 0.451523 1.054225 0.042 Uiso 1 1 calc GR . . . .
H35C H 0.593206 0.445309 1.071560 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.6536(4) 0.35220(16) 1.0088(2) 0.0357(9) Uani 1 1 d . . . . .
H36A H 0.608920 0.344499 1.047961 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.733936 0.352320 1.027019 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.639248 0.323857 0.972165 0.054 Uiso 1 1 calc GR . . . .
C37 C 0.4430(3) 0.33958(16) 0.5702(2) 0.0291(8) Uani 1 1 d . . . . .
H37 H 0.474156 0.373859 0.594005 0.035 Uiso 1 1 calc R . . . .
C38 C 0.5335(4) 0.31602(17) 0.5273(2) 0.0344(9) Uani 1 1 d . . . . .
H38A H 0.602992 0.309436 0.559180 0.052 Uiso 1 1 calc GR . . . .
H38B H 0.548552 0.342198 0.490254 0.052 Uiso 1 1 calc GR . . . .
H38C H 0.506633 0.281407 0.505097 0.052 Uiso 1 1 calc GR . . . .
C39 C 0.3377(4) 0.35538(18) 0.5201(2) 0.0406(10) Uani 1 1 d . . . . .
H39A H 0.311388 0.323592 0.491073 0.061 Uiso 1 1 calc GR . . . .
H39B H 0.356115 0.385350 0.488950 0.061 Uiso 1 1 calc GR . . . .
H39C H 0.278204 0.367282 0.548219 0.061 Uiso 1 1 calc GR . . . .
C40 C 0.5182(3) 0.26325(15) 0.8240(2) 0.0284(8) Uani 1 1 d . . . . .
H40 H 0.573458 0.294194 0.829508 0.034 Uiso 1 1 calc R . . . .
C41 C 0.5807(4) 0.20980(17) 0.8444(3) 0.0434(11) Uani 1 1 d . . . . .
H41A H 0.526880 0.179304 0.840851 0.065 Uiso 1 1 calc GR . . . .
H41B H 0.617570 0.212468 0.893374 0.065 Uiso 1 1 calc GR . . . .
H41C H 0.637642 0.203363 0.812006 0.065 Uiso 1 1 calc GR . . . .
C42 C 0.4291(4) 0.27254(17) 0.8751(2) 0.0372(10) Uani 1 1 d . . . . .
H42A H 0.387989 0.306547 0.862254 0.056 Uiso 1 1 calc GR . . . .
H42B H 0.466327 0.275349 0.924001 0.056 Uiso 1 1 calc GR . . . .
H42C H 0.376265 0.241672 0.871662 0.056 Uiso 1 1 calc GR . . . .
C43 C 0.8697(3) 0.32366(16) 0.5983(2) 0.0303(8) Uani 1 1 d . . . . .
H43 H 0.800990 0.346805 0.600160 0.036 Uiso 1 1 calc R . . . .
C44 C 0.9471(4) 0.3526(2) 0.5503(2) 0.0449(11) Uani 1 1 d . . . . .
H44A H 0.975171 0.386896 0.572905 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.904411 0.360693 0.504015 0.067 Uiso 1 1 calc GR . . . .
H44C H 1.010864 0.328691 0.543549 0.067 Uiso 1 1 calc GR . . . .
C45 C 0.8330(4) 0.26874(18) 0.5647(2) 0.0414(10) Uani 1 1 d . . . . .
H45A H 0.898540 0.244484 0.565547 0.062 Uiso 1 1 calc GR . . . .
H45B H 0.800068 0.274547 0.515296 0.062 Uiso 1 1 calc GR . . . .
H45C H 0.776707 0.251886 0.591619 0.062 Uiso 1 1 calc GR . . . .
C46 C 0.8827(3) 0.33533(15) 0.8706(2) 0.0287(8) Uani 1 1 d . . . . .
H46 H 0.819886 0.362195 0.859255 0.034 Uiso 1 1 calc R . . . .
C47 C 0.8324(4) 0.28174(18) 0.8932(2) 0.0438(11) Uani 1 1 d . . . . .
H47A H 0.775048 0.268972 0.855530 0.066 Uiso 1 1 calc GR . . . .
H47B H 0.797761 0.287584 0.937105 0.066 Uiso 1 1 calc GR . . . .
H47C H 0.892107 0.254120 0.901703 0.066 Uiso 1 1 calc GR . . . .
C48 C 0.9624(4) 0.3580(2) 0.9322(2) 0.0466(11) Uani 1 1 d . . . . .
H48A H 1.019376 0.330276 0.947980 0.070 Uiso 1 1 calc GR . . . .
H48B H 0.919607 0.367277 0.971710 0.070 Uiso 1 1 calc GR . . . .
H48C H 0.999579 0.390914 0.916677 0.070 Uiso 1 1 calc GR . . . .
C49 C 0.5436(3) 0.61204(15) 0.74927(19) 0.0269(8) Uani 1 1 d . . . . .
H49 H 0.523435 0.573124 0.736986 0.032 Uiso 1 1 calc R . . . .
C50 C 0.4562(3) 0.63435(16) 0.7952(2) 0.0334(9) Uani 1 1 d . . . . .
H50A H 0.455858 0.611503 0.837834 0.050 Uiso 1 1 calc GR . . . .
H50B H 0.381346 0.633660 0.767798 0.050 Uiso 1 1 calc GR . . . .
H50C H 0.475709 0.672122 0.809419 0.050 Uiso 1 1 calc GR . . . .
C51 C 0.5382(4) 0.64455(17) 0.6796(2) 0.0352(9) Uani 1 1 d . . . . .
H51A H 0.546576 0.683741 0.690417 0.053 Uiso 1 1 calc GR . . . .
H51B H 0.465326 0.638096 0.651237 0.053 Uiso 1 1 calc GR . . . .
H51C H 0.599126 0.632621 0.652746 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.8921(3) 0.51549(16) 0.8715(2) 0.0304(8) Uani 1 1 d . . . . .
H52 H 0.861206 0.484303 0.840854 0.037 Uiso 1 1 calc R . . . .
C53 C 1.0194(4) 0.5182(2) 0.8675(3) 0.0451(11) Uani 1 1 d . . . . .
H53A H 1.033246 0.529731 0.819682 0.068 Uiso 1 1 calc GR . . . .
H53B H 1.052735 0.481945 0.877813 0.068 Uiso 1 1 calc GR . . . .
H53C H 1.053669 0.544694 0.902592 0.068 Uiso 1 1 calc GR . . . .
C54 C 0.8659(3) 0.50426(18) 0.9474(2) 0.0364(9) Uani 1 1 d . . . . .
H54A H 0.893634 0.534734 0.978383 0.055 Uiso 1 1 calc GR . . . .
H54B H 0.903009 0.470220 0.964837 0.055 Uiso 1 1 calc GR . . . .
H54C H 0.784188 0.500621 0.947580 0.055 Uiso 1 1 calc GR . . . .
C55 C 0.7842(4) 0.53761(15) 0.6482(2) 0.0378(10) Uani 1 1 d . . . . .
H55A H 0.733190 0.560666 0.673267 0.045 Uiso 1 1 calc R . . . .
H55B H 0.751374 0.533172 0.597921 0.045 Uiso 1 1 calc R . . . .
C56 C 0.9007(5) 0.5623(2) 0.6530(3) 0.0580(16) Uani 1 1 d . . . . .
H56A H 0.906749 0.588464 0.613605 0.070 Uiso 1 1 calc R . . . .
H56B H 0.920124 0.581398 0.698955 0.070 Uiso 1 1 calc R . . . .
C57 C 0.9759(4) 0.5132(2) 0.6470(3) 0.0560(14) Uani 1 1 d . . . . .
H57A H 0.980935 0.503931 0.596538 0.067 Uiso 1 1 calc R . . . .
H57B H 1.052789 0.520204 0.671094 0.067 Uiso 1 1 calc R . . . .
C58 C 0.9196(4) 0.4684(2) 0.6834(3) 0.0487(12) Uani 1 1 d . . . . .
H58A H 0.924776 0.433343 0.657672 0.058 Uiso 1 1 calc R . . . .
H58B H 0.955728 0.463780 0.732866 0.058 Uiso 1 1 calc R . . . .
H5 H 0.576(3) 0.5128(13) 0.8775(18) 0.005(7) Uiso 1 1 d . . . . .
H6 H 0.693(3) 0.2811(16) 0.7172(19) 0.020(9) Uiso 1 1 d . . . . .


_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
Sm O1 2.422(2) . ?
Sm O2 2.488(3) . ?
Sm O3 2.552(3) 3_666 ?
Sm N1 2.431(3) . ?
Sm N2 2.449(3) . ?
Sm N3 2.409(3) . ?
Sm N4 2.449(3) . ?
Sm C5 2.835(4) . ?
Sm C6 2.799(4) . ?
Co C1 1.733(4) . ?
Co C2 1.787(4) . ?
Co C3 1.747(4) . ?
Co C4 1.782(4) . ?
O1 C55 1.458(4) . ?
O1 C58 1.443(5) . ?
O2 C1 1.175(4) . ?
O3 C3 1.170(4) . ?
O4 C2 1.138(5) . ?
O5 C4 1.145(5) . ?
N1 C5 1.322(4) . ?
N1 C19 1.427(4) . ?
N2 C5 1.318(4) . ?
N2 C25 1.436(4) . ?
N3 C6 1.330(5) . ?
N3 C7 1.440(4) . ?
N4 C6 1.326(5) . ?
N4 C13 1.437(4) . ?
C5 H5 0.90(3) . ?
C6 H6 0.98(4) . ?
C7 C8 1.413(5) . ?
C7 C12 1.413(5) . ?
C8 C9 1.389(5) . ?
C8 C46 1.511(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(5) . ?
C12 C43 1.524(5) . ?
C13 C14 1.409(5) . ?
C13 C18 1.407(5) . ?
C14 C15 1.395(5) . ?
C14 C40 1.508(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(5) . ?
C18 C37 1.517(5) . ?
C19 C20 1.401(5) . ?
C19 C24 1.405(5) . ?
C20 C21 1.394(5) . ?
C20 C49 1.514(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) . ?
C24 C52 1.505(5) . ?
C25 C26 1.402(5) . ?
C25 C30 1.405(5) . ?
C26 C27 1.403(5) . ?
C26 C34 1.515(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C30 C31 1.518(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.523(6) . ?
C31 C33 1.508(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.524(5) . ?
C34 C36 1.534(5) . ?
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 1.537(6) . ?
C37 C39 1.533(6) . ?
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 1.0000 . ?
C40 C41 1.529(5) . ?
C40 C42 1.535(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.540(6) . ?
C43 C45 1.525(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.521(6) . ?
C46 C48 1.519(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.534(5) . ?
C49 C51 1.532(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.532(6) . ?
C52 C54 1.529(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.510(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.508(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.493(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 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
O1 Sm O2 95.18(9) . . ?
O1 Sm O3 69.41(9) . 3_666 ?
O1 Sm N1 74.83(9) . . ?
O1 Sm N2 128.78(9) . . ?
O1 Sm N4 136.39(9) . . ?
O1 Sm C5 102.19(10) . . ?
O1 Sm C6 112.00(10) . . ?
O2 Sm O3 67.27(8) . 3_666 ?
O2 Sm C5 88.46(9) . . ?
O2 Sm C6 129.31(9) . . ?
O3 Sm C5 152.72(9) 3_666 . ?
O3 Sm C6 82.92(9) 3_666 . ?
N1 Sm O2 86.48(9) . . ?
N1 Sm O3 132.58(9) . 3_666 ?
N1 Sm N2 55.35(9) . . ?
N1 Sm N4 143.10(10) . . ?
N1 Sm C5 27.73(10) . . ?
N1 Sm C6 140.47(10) . . ?
N2 Sm O2 93.10(9) . . ?
N2 Sm O3 155.85(9) . 3_666 ?
N2 Sm C5 27.68(10) . . ?
N2 Sm C6 100.69(10) . . ?
N3 Sm O1 86.75(9) . . ?
N3 Sm O2 149.49(9) . . ?
N3 Sm O3 85.22(9) . 3_666 ?
N3 Sm N1 123.11(10) . . ?
N3 Sm N2 109.35(10) . . ?
N3 Sm N4 56.61(9) . . ?
N3 Sm C5 120.96(10) . . ?
N3 Sm C6 28.35(10) . . ?
N4 Sm O2 105.30(9) . . ?
N4 Sm O3 83.50(9) . 3_666 ?
N4 Sm N2 88.68(9) . . ?
N4 Sm C5 116.20(10) . . ?
N4 Sm C6 28.28(10) . . ?
C6 Sm C5 123.55(10) . . ?
C1 Co C2 108.8(2) . . ?
C1 Co C3 116.1(2) . . ?
C1 Co C4 110.1(2) . . ?
C3 Co C2 109.6(2) . . ?
C3 Co C4 105.8(2) . . ?
C4 Co C2 105.8(2) . . ?
C55 O1 Sm 119.3(2) . . ?
C58 O1 Sm 130.3(2) . . ?
C58 O1 C55 110.1(3) . . ?
C1 O2 Sm 170.3(3) . . ?
C3 O3 Sm 156.6(2) . 3_666 ?
C5 N1 Sm 93.4(2) . . ?
C5 N1 C19 120.7(3) . . ?
C19 N1 Sm 145.7(2) . . ?
C5 N2 Sm 92.7(2) . . ?
C5 N2 C25 117.8(3) . . ?
C25 N2 Sm 148.6(2) . . ?
C6 N3 Sm 92.3(2) . . ?
C6 N3 C7 117.2(3) . . ?
C7 N3 Sm 150.0(2) . . ?
C6 N4 Sm 90.7(2) . . ?
C6 N4 C13 117.1(3) . . ?
C13 N4 Sm 152.2(2) . . ?
O2 C1 Co 177.6(3) . . ?
O4 C2 Co 179.1(4) . . ?
O3 C3 Co 177.3(3) . . ?
O5 C4 Co 177.6(4) . . ?
Sm1 C5 H5 176(2) . . ?
N1 C5 Sm 58.9(2) . . ?
N1 C5 H5 121(2) . . ?
N2 C5 Sm 59.7(2) . . ?
N2 C5 N1 118.4(3) . . ?
N2 C5 H5 120(2) . . ?
Sm1 C6 H6 179(2) . . ?
N3 C6 Sm 59.3(2) . . ?
N3 C6 H6 120(2) . . ?
N4 C6 Sm 61.1(2) . . ?
N4 C6 N3 120.3(3) . . ?
N4 C6 H6 120(2) . . ?
C8 C7 N3 118.5(3) . . ?
C12 C7 N3 121.3(3) . . ?
C12 C7 C8 120.1(3) . . ?
C7 C8 C46 122.1(3) . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 C46 119.0(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C43 123.2(3) . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C43 118.4(3) . . ?
C14 C13 N4 121.5(3) . . ?
C18 C13 N4 118.4(3) . . ?
C18 C13 C14 120.0(3) . . ?
C13 C14 C40 124.4(3) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C40 117.5(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.1(4) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C37 121.3(3) . . ?
C17 C18 C13 119.0(3) . . ?
C17 C18 C37 119.6(3) . . ?
C20 C19 N1 120.7(3) . . ?
C20 C19 C24 121.0(3) . . ?
C24 C19 N1 118.2(3) . . ?
C19 C20 C49 123.0(3) . . ?
C21 C20 C19 117.5(4) . . ?
C21 C20 C49 119.5(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C52 121.0(3) . . ?
C23 C24 C19 119.0(4) . . ?
C23 C24 C52 119.9(4) . . ?
C26 C25 N2 121.4(3) . . ?
C26 C25 C30 120.2(3) . . ?
C30 C25 N2 118.4(3) . . ?
C25 C26 C27 118.5(3) . . ?
C25 C26 C34 123.1(3) . . ?
C27 C26 C34 118.4(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C31 120.9(3) . . ?
C29 C30 C25 118.8(3) . . ?
C29 C30 C31 120.1(3) . . ?
C30 C31 H31 107.1 . . ?
C30 C31 C32 114.3(3) . . ?
C32 C31 H31 107.1 . . ?
C33 C31 C30 108.9(3) . . ?
C33 C31 H31 107.1 . . ?
C33 C31 C32 112.0(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34 107.9 . . ?
C26 C34 C35 111.9(3) . . ?
C26 C34 C36 111.7(3) . . ?
C35 C34 H34 107.9 . . ?
C35 C34 C36 109.4(3) . . ?
C36 C34 H34 107.9 . . ?
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 . . ?
C18 C37 H37 107.6 . . ?
C18 C37 C38 109.6(3) . . ?
C18 C37 C39 114.1(3) . . ?
C38 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C39 C37 C38 110.1(3) . . ?
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 . . ?
C14 C40 H40 108.7 . . ?
C14 C40 C41 112.0(3) . . ?
C14 C40 C42 109.9(3) . . ?
C41 C40 H40 108.7 . . ?
C41 C40 C42 108.7(3) . . ?
C42 C40 H40 108.7 . . ?
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 . . ?
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 . . ?
C12 C43 H43 108.3 . . ?
C12 C43 C44 111.6(3) . . ?
C12 C43 C45 111.5(3) . . ?
C44 C43 H43 108.3 . . ?
C45 C43 H43 108.3 . . ?
C45 C43 C44 108.7(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C8 C46 H46 108.2 . . ?
C8 C46 C47 108.5(3) . . ?
C8 C46 C48 114.4(3) . . ?
C47 C46 H46 108.2 . . ?
C48 C46 H46 108.2 . . ?
C48 C46 C47 109.2(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C20 C49 H49 107.9 . . ?
C20 C49 C50 111.6(3) . . ?
C20 C49 C51 111.6(3) . . ?
C50 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
C51 C49 C50 109.9(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C24 C52 H52 107.8 . . ?
C24 C52 C53 113.0(3) . . ?
C24 C52 C54 108.7(3) . . ?
C53 C52 H52 107.8 . . ?
C54 C52 H52 107.8 . . ?
C54 C52 C53 111.5(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 C55 H55A 111.1 . . ?
O1 C55 H55B 111.1 . . ?
O1 C55 C56 103.5(4) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C55 C56 H56A 111.1 . . ?
C55 C56 H56B 111.1 . . ?
H56A C56 H56B 109.0 . . ?
C57 C56 C55 103.5(3) . . ?
C57 C56 H56A 111.1 . . ?
C57 C56 H56B 111.1 . . ?
C56 C57 H57A 111.0 . . ?
C56 C57 H57B 111.0 . . ?
H57A C57 H57B 109.0 . . ?
C58 C57 C56 104.0(4) . . ?
C58 C57 H57A 111.0 . . ?
C58 C57 H57B 111.0 . . ?
O1 C58 C57 106.5(4) . . ?
O1 C58 H58A 110.4 . . ?
O1 C58 H58B 110.4 . . ?
C57 C58 H58A 110.4 . . ?
C57 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_ry308ry
_database_code_depnum_ccdc_archive 'CCDC 1994648'
loop_
_audit_author_name
_audit_author_address
' Christoph Schoo'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
ravi.yadav@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H78 Co N4 O5 Yb'
_chemical_formula_sum            'C58 H78 Co N4 O5 Yb'
_chemical_formula_weight         1143.21
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.205(2)
_cell_length_b                   14.110(3)
_cell_length_c                   18.032(4)
_cell_angle_alpha                82.87(3)
_cell_angle_beta                 77.96(3)
_cell_angle_gamma                68.54(3)
_cell_volume                     2822.5(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24210
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1182
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21947
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.009
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9247
_reflns_number_total             11066
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (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         0.678
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         11066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      0.968
_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)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0549
_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), C41(H41), C44(H44), C53(H53), C56(H56)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C25(H25), C26(H26), C27(H27), C37(H37),
 C38(H38), C39(H39), C49(H49), C50(H50), C51(H51)
2.d Idealised Me refined as rotating group:
 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(H33B,H33A,H33C), C34(H34A,
 H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   mixed
_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
Yb Yb 0.54612(2) 0.29397(2) 0.76504(2) 0.01958(4) Uani 1 1 d . . . . .
Co Co 0.18861(4) 0.62769(3) 0.81529(2) 0.04119(11) Uani 1 1 d . . . . .
O1 O 0.38464(16) 0.43394(15) 0.79538(10) 0.0323(5) Uani 1 1 d . . . . .
O2 O -0.0276(3) 0.6173(3) 0.7765(3) 0.1439(19) Uani 1 1 d . . . . .
O3 O 0.2328(3) 0.8088(2) 0.73611(18) 0.0936(11) Uani 1 1 d . . . . .
O4 O 0.1259(2) 0.6618(2) 0.97656(13) 0.0607(7) Uani 1 1 d . . . . .
O5 O 0.62333(18) 0.36304(15) 0.84186(10) 0.0335(5) Uani 1 1 d . . . . .
N1 N 0.54755(18) 0.27861(17) 0.63894(10) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.67316(18) 0.34755(16) 0.66746(11) 0.0210(5) Uani 1 1 d . . . . .
N3 N 0.63560(19) 0.13980(17) 0.82476(11) 0.0227(5) Uani 1 1 d . . . . .
N4 N 0.43804(19) 0.19030(17) 0.82153(11) 0.0223(5) Uani 1 1 d . . . . .
C1 C 0.3048(3) 0.5149(2) 0.80133(15) 0.0341(7) Uani 1 1 d . . . . .
C2 C 0.0566(4) 0.6235(4) 0.7905(3) 0.0809(15) Uani 1 1 d . . . . .
C3 C 0.2151(3) 0.7378(3) 0.7668(2) 0.0638(12) Uani 1 1 d . . . . .
C4 C 0.1492(3) 0.6509(3) 0.91287(19) 0.0422(8) Uani 1 1 d . . . . .
C5 C 0.6247(2) 0.3260(2) 0.61616(14) 0.0213(6) Uani 1 1 d . . . . .
H5 H 0.644(2) 0.345(2) 0.5646(14) 0.024(7) Uiso 1 1 d . . . . .
C6 C 0.5341(2) 0.1222(2) 0.84342(13) 0.0227(6) Uani 1 1 d . . . . .
H6 H 0.530(2) 0.067(2) 0.8722(14) 0.019(7) Uiso 1 1 d . . . . .
C7 C 0.7524(3) 0.3319(3) 0.83687(16) 0.0401(8) Uani 1 1 d . . . . .
H7A H 0.794179 0.311303 0.786243 0.048 Uiso 1 1 calc R . . . .
H7B H 0.780930 0.275859 0.873218 0.048 Uiso 1 1 calc R . . . .
C8 C 0.7699(4) 0.4271(3) 0.8554(2) 0.0599(11) Uani 1 1 d . . . . .
H8A H 0.843521 0.409972 0.874876 0.072 Uiso 1 1 calc R . . . .
H8B H 0.770808 0.473672 0.811184 0.072 Uiso 1 1 calc R . . . .
C9 C 0.6618(4) 0.4720(3) 0.9156(2) 0.0652(12) Uani 1 1 d . . . . .
H9A H 0.677092 0.442303 0.965576 0.078 Uiso 1 1 calc R . . . .
H9B H 0.640404 0.545291 0.915605 0.078 Uiso 1 1 calc R . . . .
C10 C 0.5641(3) 0.4454(3) 0.89400(18) 0.0523(9) Uani 1 1 d . . . . .
H10A H 0.517934 0.423342 0.938708 0.063 Uiso 1 1 calc R . . . .
H10B H 0.510674 0.504125 0.869504 0.063 Uiso 1 1 calc R . . . .
C11 C 0.4907(2) 0.2597(2) 0.58225(13) 0.0219(6) Uani 1 1 d . . . . .
C12 C 0.5536(2) 0.1808(2) 0.53309(14) 0.0258(6) Uani 1 1 d . . . . .
C13 C 0.4942(3) 0.1640(2) 0.48018(14) 0.0303(6) Uani 1 1 d . . . . .
H13 H 0.534890 0.112035 0.446793 0.036 Uiso 1 1 calc R . . . .
C14 C 0.3779(3) 0.2223(2) 0.47648(15) 0.0320(7) Uani 1 1 d . . . . .
H14 H 0.339724 0.209304 0.441408 0.038 Uiso 1 1 calc R . . . .
C15 C 0.3174(3) 0.3004(2) 0.52498(14) 0.0294(6) Uani 1 1 d . . . . .
H15 H 0.238452 0.340013 0.521959 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3717(2) 0.3213(2) 0.57825(14) 0.0252(6) Uani 1 1 d . . . . .
C17 C 0.3019(2) 0.4083(2) 0.62993(14) 0.0261(6) Uani 1 1 d . . . . .
H17 H 0.358682 0.420548 0.655369 0.031 Uiso 1 1 calc R . . . .
C18 C 0.2407(3) 0.5075(2) 0.58614(16) 0.0404(8) Uani 1 1 d . . . . .
H18A H 0.299896 0.526710 0.550136 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.198307 0.560546 0.621055 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.185381 0.497429 0.559804 0.061 Uiso 1 1 calc GR . . . .
C19 C 0.2112(3) 0.3785(2) 0.69136(15) 0.0361(7) Uani 1 1 d . . . . .
H19A H 0.154376 0.365847 0.667996 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.170175 0.432962 0.725211 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.252230 0.317923 0.719390 0.054 Uiso 1 1 calc GR . . . .
C20 C 0.6827(2) 0.1124(2) 0.53440(15) 0.0316(7) Uani 1 1 d . . . . .
H20 H 0.708049 0.130536 0.577097 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6944(3) 0.0005(2) 0.54657(18) 0.0431(8) Uani 1 1 d . . . . .
H21A H 0.647087 -0.009774 0.594444 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.776689 -0.041029 0.546507 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.666727 -0.018172 0.506427 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.7651(3) 0.1285(3) 0.46172(19) 0.0563(10) Uani 1 1 d . . . . .
H22A H 0.740988 0.112267 0.418953 0.084 Uiso 1 1 calc GR . . . .
H22B H 0.845926 0.084918 0.464374 0.084 Uiso 1 1 calc GR . . . .
H22C H 0.760369 0.198362 0.456063 0.084 Uiso 1 1 calc GR . . . .
C23 C 0.7487(2) 0.4077(2) 0.64518(13) 0.0237(6) Uani 1 1 d . . . . .
C24 C 0.7018(2) 0.5114(2) 0.66019(14) 0.0263(6) Uani 1 1 d . . . . .
C25 C 0.7773(3) 0.5683(2) 0.64297(15) 0.0327(7) Uani 1 1 d . . . . .
H25 H 0.747618 0.636548 0.654461 0.039 Uiso 1 1 calc R . . . .
C26 C 0.8956(3) 0.5245(3) 0.60906(16) 0.0376(7) Uani 1 1 d . . . . .
H26 H 0.945030 0.563085 0.597283 0.045 Uiso 1 1 calc R . . . .
C27 C 0.9391(3) 0.4238(3) 0.59303(16) 0.0369(7) Uani 1 1 d . . . . .
H27 H 1.018158 0.395434 0.569074 0.044 Uiso 1 1 calc R . . . .
C28 C 0.8695(2) 0.3622(2) 0.61119(15) 0.0303(7) Uani 1 1 d . . . . .
C29 C 0.9257(3) 0.2505(3) 0.59531(19) 0.0430(8) Uani 1 1 d . . . . .
H29 H 0.864216 0.219279 0.611168 0.052 Uiso 1 1 calc R . . . .
C30 C 1.0267(3) 0.1966(3) 0.6407(3) 0.0785(14) Uani 1 1 d . . . . .
H30A H 1.086358 0.228033 0.627285 0.118 Uiso 1 1 calc GR . . . .
H30B H 1.062087 0.125983 0.629218 0.118 Uiso 1 1 calc GR . . . .
H30C H 0.994867 0.202081 0.694001 0.118 Uiso 1 1 calc GR . . . .
C31 C 0.9735(4) 0.2360(4) 0.5104(2) 0.0789(14) Uani 1 1 d . . . . .
H31A H 0.909030 0.267651 0.482638 0.118 Uiso 1 1 calc GR . . . .
H31B H 1.008004 0.164494 0.501658 0.118 Uiso 1 1 calc GR . . . .
H31C H 1.033375 0.266797 0.493811 0.118 Uiso 1 1 calc GR . . . .
C32 C 0.5704(2) 0.5618(2) 0.69312(15) 0.0308(6) Uani 1 1 d . . . . .
H32 H 0.546773 0.512126 0.729530 0.037 Uiso 1 1 calc R . . . .
C33 C 0.5434(3) 0.6567(2) 0.73605(18) 0.0452(8) Uani 1 1 d . . . . .
H33B H 0.463058 0.676448 0.763967 0.068 Uiso 1 1 calc GR . . . .
H33A H 0.551875 0.711328 0.700577 0.068 Uiso 1 1 calc GR . . . .
H33C H 0.598321 0.642116 0.770624 0.068 Uiso 1 1 calc GR . . . .
C34 C 0.4930(3) 0.5873(2) 0.63087(16) 0.0361(7) Uani 1 1 d . . . . .
H34A H 0.511015 0.638449 0.595428 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.409929 0.612282 0.653659 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.509831 0.526855 0.604739 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.3282(2) 0.1699(2) 0.83734(14) 0.0241(6) Uani 1 1 d . . . . .
C36 C 0.2385(3) 0.2171(2) 0.89798(15) 0.0326(7) Uani 1 1 d . . . . .
C37 C 0.1307(3) 0.2003(3) 0.91004(17) 0.0407(8) Uani 1 1 d . . . . .
H37 H 0.070107 0.232388 0.949097 0.049 Uiso 1 1 calc R . . . .
C38 C 0.1116(3) 0.1374(3) 0.86559(16) 0.0399(8) Uani 1 1 d . . . . .
H38 H 0.039051 0.126691 0.874850 0.048 Uiso 1 1 calc R . . . .
C39 C 0.2005(3) 0.0906(2) 0.80738(15) 0.0321(7) Uani 1 1 d . . . . .
H39 H 0.187626 0.047425 0.777863 0.038 Uiso 1 1 calc R . . . .
C40 C 0.3091(2) 0.1062(2) 0.79156(14) 0.0250(6) Uani 1 1 d . . . . .
C41 C 0.4033(3) 0.0546(2) 0.72523(14) 0.0294(6) Uani 1 1 d . . . . .
H41 H 0.464892 0.085959 0.715227 0.035 Uiso 1 1 calc R . . . .
C42 C 0.3510(3) 0.0685(2) 0.65347(15) 0.0367(7) Uani 1 1 d . . . . .
H42A H 0.298592 0.030246 0.659628 0.055 Uiso 1 1 calc GR . . . .
H42B H 0.414611 0.044575 0.611239 0.055 Uiso 1 1 calc GR . . . .
H42C H 0.306889 0.139446 0.644209 0.055 Uiso 1 1 calc GR . . . .
C43 C 0.4630(3) -0.0591(3) 0.74439(18) 0.0543(10) Uani 1 1 d . . . . .
H43A H 0.498991 -0.067744 0.788444 0.081 Uiso 1 1 calc GR . . . .
H43B H 0.523373 -0.089635 0.702268 0.081 Uiso 1 1 calc GR . . . .
H43C H 0.403989 -0.091279 0.754503 0.081 Uiso 1 1 calc GR . . . .
C44 C 0.2574(3) 0.2819(3) 0.95275(18) 0.0494(9) Uani 1 1 d . . . . .
H44 H 0.335572 0.289246 0.934656 0.059 Uiso 1 1 calc R . . . .
C45 C 0.1622(4) 0.3872(3) 0.9577(2) 0.0713(12) Uani 1 1 d . . . . .
H45A H 0.161683 0.420846 0.908008 0.107 Uiso 1 1 calc GR . . . .
H45B H 0.179230 0.426282 0.990859 0.107 Uiso 1 1 calc GR . . . .
H45C H 0.085441 0.381389 0.977281 0.107 Uiso 1 1 calc GR . . . .
C46 C 0.2572(4) 0.2285(4) 1.0321(2) 0.0824(14) Uani 1 1 d . . . . .
H46A H 0.178345 0.227932 1.053033 0.124 Uiso 1 1 calc GR . . . .
H46B H 0.280357 0.264398 1.064358 0.124 Uiso 1 1 calc GR . . . .
H46C H 0.312664 0.159680 1.028637 0.124 Uiso 1 1 calc GR . . . .
C47 C 0.7377(2) 0.0725(2) 0.85607(15) 0.0281(6) Uani 1 1 d . . . . .
C48 C 0.8294(3) -0.0003(3) 0.81104(16) 0.0387(8) Uani 1 1 d . . . . .
C49 C 0.9304(3) -0.0610(3) 0.8407(2) 0.0550(10) Uani 1 1 d . . . . .
H49 H 0.991980 -0.109016 0.810789 0.066 Uiso 1 1 calc R . . . .
C50 C 0.9409(3) -0.0513(3) 0.9131(2) 0.0587(11) Uani 1 1 d . . . . .
H50 H 1.009409 -0.092256 0.931881 0.070 Uiso 1 1 calc R . . . .
C51 C 0.8510(3) 0.0184(3) 0.95779(19) 0.0484(9) Uani 1 1 d . . . . .
H51 H 0.858869 0.023757 1.007139 0.058 Uiso 1 1 calc R . . . .
C52 C 0.7473(3) 0.0819(2) 0.93116(16) 0.0341(7) Uani 1 1 d . . . . .
C53 C 0.6469(3) 0.1516(2) 0.98509(16) 0.0401(8) Uani 1 1 d . . . . .
H53 H 0.592691 0.203083 0.954955 0.048 Uiso 1 1 calc R . . . .
C54 C 0.6878(4) 0.2072(3) 1.03570(19) 0.0688(12) Uani 1 1 d . . . . .
H54A H 0.724752 0.159988 1.074048 0.103 Uiso 1 1 calc GR . . . .
H54B H 0.619893 0.261238 1.059431 0.103 Uiso 1 1 calc GR . . . .
H54C H 0.744343 0.235258 1.005283 0.103 Uiso 1 1 calc GR . . . .
C55 C 0.5764(3) 0.0910(3) 1.03626(18) 0.0590(10) Uani 1 1 d . . . . .
H55A H 0.542276 0.062036 1.005692 0.089 Uiso 1 1 calc GR . . . .
H55B H 0.513692 0.135537 1.071143 0.089 Uiso 1 1 calc GR . . . .
H55C H 0.629040 0.037419 1.064123 0.089 Uiso 1 1 calc GR . . . .
C56 C 0.8171(3) -0.0205(3) 0.73253(17) 0.0427(8) Uani 1 1 d . . . . .
H56 H 0.749796 0.036564 0.716801 0.051 Uiso 1 1 calc R . . . .
C57 C 0.9266(4) -0.0275(4) 0.6733(2) 0.0850(15) Uani 1 1 d . . . . .
H57A H 0.947748 0.031508 0.674032 0.127 Uiso 1 1 calc GR . . . .
H57B H 0.909989 -0.030667 0.624104 0.127 Uiso 1 1 calc GR . . . .
H57C H 0.991698 -0.087783 0.684049 0.127 Uiso 1 1 calc GR . . . .
C58 C 0.7884(5) -0.1162(4) 0.7361(3) 0.1026(19) Uani 1 1 d . . . . .
H58A H 0.850930 -0.172788 0.754403 0.154 Uiso 1 1 calc GR . . . .
H58B H 0.782070 -0.128723 0.686340 0.154 Uiso 1 1 calc GR . . . .
H58C H 0.713940 -0.108197 0.769952 0.154 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
Yb O1 2.248(2) . ?
Yb O5 2.304(2) . ?
Yb N1 2.307(2) . ?
Yb N2 2.337(2) . ?
Yb N3 2.292(2) . ?
Yb N4 2.324(2) . ?
Yb C5 2.697(3) . ?
Yb C6 2.686(3) . ?
Co C1 1.705(3) . ?
Co C2 1.783(5) . ?
Co C3 1.787(4) . ?
Co C4 1.763(3) . ?
O1 C1 1.200(3) . ?
O2 C2 1.143(5) . ?
O3 C3 1.152(5) . ?
O4 C4 1.140(4) . ?
O5 C7 1.459(4) . ?
O5 C10 1.459(4) . ?
N1 C5 1.317(3) . ?
N1 C11 1.448(3) . ?
N2 C5 1.315(3) . ?
N2 C23 1.437(3) . ?
N3 C6 1.319(3) . ?
N3 C47 1.438(3) . ?
N4 C6 1.315(3) . ?
N4 C35 1.436(3) . ?
C5 H5 0.94(2) . ?
C6 H6 0.90(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.520(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.510(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.508(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.397(4) . ?
C11 C16 1.406(4) . ?
C12 C13 1.400(4) . ?
C12 C20 1.520(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C16 C17 1.513(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.532(4) . ?
C17 C19 1.531(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.525(4) . ?
C20 C22 1.525(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.400(4) . ?
C23 C28 1.411(4) . ?
C24 C25 1.396(4) . ?
C24 C32 1.518(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(4) . ?
C28 C29 1.509(4) . ?
C29 H29 0.9800 . ?
C29 C30 1.532(5) . ?
C29 C31 1.530(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.526(4) . ?
C32 C34 1.541(4) . ?
C33 H33B 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.409(4) . ?
C35 C40 1.401(4) . ?
C36 C37 1.389(4) . ?
C36 C44 1.529(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(4) . ?
C40 C41 1.520(4) . ?
C41 H41 0.9800 . ?
C41 C42 1.520(4) . ?
C41 C43 1.528(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9800 . ?
C44 C45 1.514(5) . ?
C44 C46 1.532(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.397(4) . ?
C47 C52 1.409(4) . ?
C48 C49 1.389(4) . ?
C48 C56 1.525(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.365(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.363(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.397(4) . ?
C52 C53 1.508(4) . ?
C53 H53 0.9800 . ?
C53 C54 1.534(4) . ?
C53 C55 1.527(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9800 . ?
C56 C57 1.506(5) . ?
C56 C58 1.506(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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 Yb O5 81.70(8) . . ?
O1 Yb N1 103.07(8) . . ?
O1 Yb N2 105.80(8) . . ?
O1 Yb N3 135.94(7) . . ?
O1 Yb N4 90.54(8) . . ?
O1 Yb C5 104.46(8) . . ?
O1 Yb C6 114.43(8) . . ?
O5 Yb N1 141.64(7) . . ?
O5 Yb N2 83.67(7) . . ?
O5 Yb N4 118.34(7) . . ?
O5 Yb C5 112.47(8) . . ?
O5 Yb C6 103.45(7) . . ?
N1 Yb N2 58.23(7) . . ?
N1 Yb N4 99.80(8) . . ?
N1 Yb C5 29.20(8) . . ?
N1 Yb C6 108.58(8) . . ?
N2 Yb C5 29.17(7) . . ?
N2 Yb C6 139.72(8) . . ?
N3 Yb O5 86.49(8) . . ?
N3 Yb N1 112.08(8) . . ?
N3 Yb N2 114.88(8) . . ?
N3 Yb N4 58.68(8) . . ?
N3 Yb C5 119.25(8) . . ?
N3 Yb C6 29.38(8) . . ?
N4 Yb N2 154.71(8) . . ?
N4 Yb C5 128.55(8) . . ?
N4 Yb C6 29.30(8) . . ?
C6 Yb C5 129.97(8) . . ?
C1 Co C2 111.8(2) . . ?
C1 Co C3 115.8(2) . . ?
C1 Co C4 109.6(2) . . ?
C2 Co C3 107.5(2) . . ?
C4 Co C2 104.6(2) . . ?
C4 Co C3 106.8(2) . . ?
C1 O1 Yb 170.1(2) . . ?
C7 O5 Yb 120.25(17) . . ?
C7 O5 C10 108.9(2) . . ?
C10 O5 Yb 130.6(2) . . ?
C5 N1 Yb 92.1(2) . . ?
C5 N1 C11 117.7(2) . . ?
C11 N1 Yb1 148.6(2) . . ?
C5 N2 Yb 90.8(2) . . ?
C5 N2 C23 119.5(2) . . ?
C23 N2 Yb 147.2(2) . . ?
C6 N3 Yb 92.1(2) . . ?
C6 N3 C47 118.9(2) . . ?
C47 N3 Yb1 147.9(2) . . ?
C6 N4 Yb1 90.8(2) . . ?
C6 N4 C35 119.3(2) . . ?
C35 N4 Yb 149.8(2) . . ?
O1 C1 Co 176.6(2) . . ?
O2 C2 Co 177.2(5) . . ?
O3 C3 Co 179.2(4) . . ?
O4 C4 Co 177.2(3) . . ?
Yb1 C5 H5 172.8(2) . . ?
N1 C5 Yb1 58.74(13) . . ?
N1 C5 H5 121.0() . . ?
N2 C5 Yb1 60.05(13) . . ?
N2 C5 N1 118.4(2) . . ?
N2 C5 H5 120.6(16) . . ?
Yb C6 H6 176.6() . . ?
N3 C6 Yb 58.54(14) . . ?
N3 C6 H6 121.1() . . ?
N4 C6 Yb 59.89(14) . . ?
N4 C6 N3 118.4(2) . . ?
N4 C6 H6 120.5() . . ?
O5 C7 H7A 111.0 . . ?
O5 C7 H7B 111.0 . . ?
O5 C7 C8 103.8(3) . . ?
H7A C7 H7B 109.0 . . ?
C8 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
C7 C8 H8A 111.3 . . ?
C7 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
C9 C8 C7 102.5(3) . . ?
C9 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 C8 104.6(3) . . ?
C10 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
O5 C10 C9 106.4(3) . . ?
O5 C10 H10A 110.4 . . ?
O5 C10 H10B 110.4 . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C12 C11 N1 120.1(2) . . ?
C12 C11 C16 121.0(2) . . ?
C16 C11 N1 118.9(2) . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C20 123.2(2) . . ?
C13 C12 C20 118.6(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C17 122.3(2) . . ?
C15 C16 C11 118.2(3) . . ?
C15 C16 C17 119.6(2) . . ?
C16 C17 H17 107.6 . . ?
C16 C17 C18 112.4(2) . . ?
C16 C17 C19 110.2(2) . . ?
C18 C17 H17 107.6 . . ?
C19 C17 H17 107.6 . . ?
C19 C17 C18 111.1(2) . . ?
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 108.0 . . ?
C12 C20 C21 111.1(2) . . ?
C12 C20 C22 111.4(2) . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C22 C20 C21 110.2(3) . . ?
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 N2 119.0(2) . . ?
C24 C23 C28 120.5(3) . . ?
C28 C23 N2 120.5(3) . . ?
C23 C24 C32 120.6(2) . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 C32 120.4(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.5(3) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C29 122.8(3) . . ?
C27 C28 C23 117.8(3) . . ?
C27 C28 C29 119.4(3) . . ?
C28 C29 H29 108.3 . . ?
C28 C29 C30 110.7(3) . . ?
C28 C29 C31 110.9(3) . . ?
C30 C29 H29 108.3 . . ?
C31 C29 H29 108.3 . . ?
C31 C29 C30 110.0(3) . . ?
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 107.2 . . ?
C24 C32 C33 113.8(3) . . ?
C24 C32 C34 110.9(2) . . ?
C33 C32 H32 107.2 . . ?
C33 C32 C34 110.2(3) . . ?
C34 C32 H32 107.2 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33B C33 H33A 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33A 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 . . ?
C36 C35 N4 119.3(2) . . ?
C40 C35 N4 120.3(2) . . ?
C40 C35 C36 120.3(3) . . ?
C35 C36 C44 122.5(3) . . ?
C37 C36 C35 118.4(3) . . ?
C37 C36 C44 119.0(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.6(3) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C41 121.9(2) . . ?
C39 C40 C35 118.6(3) . . ?
C39 C40 C41 119.5(3) . . ?
C40 C41 H41 108.1 . . ?
C40 C41 C43 111.0(2) . . ?
C42 C41 C40 111.9(2) . . ?
C42 C41 H41 108.1 . . ?
C42 C41 C43 109.5(3) . . ?
C43 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 H44 108.5 . . ?
C36 C44 C46 109.9(3) . . ?
C45 C44 C36 112.1(3) . . ?
C45 C44 H44 108.5 . . ?
C45 C44 C46 109.2(3) . . ?
C46 C44 H44 108.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N3 119.8(2) . . ?
C48 C47 C52 120.0(3) . . ?
C52 C47 N3 120.2(3) . . ?
C47 C48 C56 121.7(3) . . ?
C49 C48 C47 119.1(3) . . ?
C49 C48 C56 119.0(3) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(3) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C52 121.5(3) . . ?
C52 C51 H51 119.2 . . ?
C47 C52 C53 122.6(3) . . ?
C51 C52 C47 118.1(3) . . ?
C51 C52 C53 119.1(3) . . ?
C52 C53 H53 108.1 . . ?
C52 C53 C54 114.2(3) . . ?
C52 C53 C55 109.9(3) . . ?
C54 C53 H53 108.1 . . ?
C55 C53 H53 108.1 . . ?
C55 C53 C54 108.3(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C56 H56 107.8 . . ?
C57 C56 C48 113.1(3) . . ?
C57 C56 H56 107.8 . . ?
C58 C56 C48 110.2(3) . . ?
C58 C56 H56 107.8 . . ?
C58 C56 C57 110.0(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_ry235
_database_code_depnum_ccdc_archive 'CCDC 1994649'
loop_
_audit_author_name
_audit_author_address
' Christoph Schoo'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-08-30
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C111 H140 Fe3 N8 O11 Sm2, 4(C7 H8)'
_chemical_formula_sum            'C139 H172 Fe3 N8 O11 Sm2'
_chemical_formula_weight         2599.09
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.4276(4)
_cell_length_b                   20.8564(3)
_cell_length_c                   18.0530(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.692(2)
_cell_angle_gamma                90
_cell_volume                     6548.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    72953
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      1.95
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.4439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_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    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67255
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.614
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13087
_reflns_number_total             15423
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.675
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         15423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0971
_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. Others
 Fixed Sof: Fe1(0.5) Fe2(0.5) Fe3(0.5) H58A(0.5) H58(0.5) C0(0.5) O2(0.5)
 C2(0.5) O5(0.5) O6(0.5) C6(0.5) C8(0.5) O8(0.5) C9(0.5) O9(0.5) C59B(0.5)
 H59A(0.5) H59B(0.5) H59C(0.5) C60B(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C3(0.5)
 O3(0.5) O4(0.5) C5(0.5) O7(0.5) C7(0.5) O10(0.5) C10(0.5) C59A(0.5) H59D(0.5)
 H59E(0.5) H59F(0.5) C60A(0.5) H60D(0.5) H60E(0.5) H60F(0.5)
3.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33), C43(H43), C46(H46), C55(H55),
 C58(H58A), C58(H58)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C15(H15), C16(H16), C26(H26), C27(H27), C28(H28),
 C36(H36), C39(H39), C40(H40), C41(H41), C51(H51), C52(H52), C53(H53), C63(H63),
  C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C72(H72),
 C73(H73), C74(H74)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59B(H59A,H59B,
 H59C), C60B(H60A,H60B,H60C), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F),
 C61(H61A,H61B,H61C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.57538(11) 0.30434(8) 0.70914(10) 0.0219(4) Uani 1 1 d . . . . .
Fe1 Fe 0.53700(3) 0.53845(3) 0.56408(3) 0.02008(12) Uani 0.5 1 d . . P C .
O1 O 0.59787(9) 0.40764(7) 0.54058(9) 0.0301(4) Uani 1 1 d . . . . .
C1 C 0.55367(13) 0.45502(10) 0.52455(13) 0.0285(5) Uani 1 1 d . . . . .
N2 N 0.56180(10) 0.21303(8) 0.64037(10) 0.0209(3) Uani 1 1 d . . . . .
Fe2 Fe 0.56282(3) 0.53846(3) 0.49525(3) 0.01977(12) Uani 0.5 1 d . . P C .
Fe3 Fe 0.54167(3) 0.51242(3) 0.42830(3) 0.02165(13) Uani 0.5 1 d . . P C .
N3 N 0.75265(11) 0.29795(8) 0.58999(10) 0.0238(4) Uani 1 1 d . . . . .
N4 N 0.68509(10) 0.24510(8) 0.49664(9) 0.0202(3) Uani 1 1 d . . . . .
C11 C 0.54972(11) 0.24446(10) 0.70262(11) 0.0223(4) Uani 1 1 d . . . . .
H11 H 0.523586 0.224756 0.741213 0.027 Uiso 1 1 calc R . . . .
C12 C 0.55467(13) 0.34218(10) 0.77106(11) 0.0266(5) Uani 1 1 d . . . . .
C13 C 0.61436(14) 0.37864(11) 0.80840(12) 0.0293(5) Uani 1 1 d . . . . .
C14 C 0.59645(18) 0.41600(12) 0.86905(13) 0.0409(6) Uani 1 1 d . . . . .
H14 H 0.635795 0.440170 0.895006 0.049 Uiso 1 1 calc R . . . .
C15 C 0.52250(19) 0.41838(14) 0.89187(14) 0.0487(8) Uani 1 1 d . . . . .
H15 H 0.511424 0.443681 0.933613 0.058 Uiso 1 1 calc R . . . .
C16 C 0.46443(18) 0.38404(14) 0.85416(14) 0.0451(7) Uani 1 1 d . . . . .
H16 H 0.413668 0.386508 0.870235 0.054 Uiso 1 1 calc R . . . .
C17 C 0.47861(15) 0.34581(11) 0.79302(13) 0.0338(5) Uani 1 1 d . . . . .
C18 C 0.41025(16) 0.31311(13) 0.75222(18) 0.0448(7) Uani 1 1 d . . . . .
H18 H 0.429237 0.291833 0.707252 0.054 Uiso 1 1 calc R . . . .
C19 C 0.3750(2) 0.26087(17) 0.7996(2) 0.0700(10) Uani 1 1 d . . . . .
H19A H 0.414530 0.229333 0.814937 0.105 Uiso 1 1 calc GR . . . .
H19B H 0.333065 0.239512 0.770365 0.105 Uiso 1 1 calc GR . . . .
H19C H 0.354787 0.280482 0.843687 0.105 Uiso 1 1 calc GR . . . .
C20 C 0.34790(19) 0.36199(18) 0.7255(2) 0.0744(11) Uani 1 1 d . . . . .
H20A H 0.325897 0.381759 0.768578 0.112 Uiso 1 1 calc GR . . . .
H20B H 0.307267 0.339971 0.695272 0.112 Uiso 1 1 calc GR . . . .
H20C H 0.370985 0.395245 0.695693 0.112 Uiso 1 1 calc GR . . . .
C21 C 0.69443(14) 0.37866(11) 0.77941(13) 0.0326(5) Uani 1 1 d . . . . .
H21 H 0.703483 0.335249 0.758136 0.039 Uiso 1 1 calc R . . . .
C22 C 0.69798(15) 0.42757(12) 0.71639(14) 0.0371(6) Uani 1 1 d . . . . .
H22A H 0.656610 0.418846 0.678369 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.747773 0.424245 0.694357 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.691837 0.470910 0.736135 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.75952(18) 0.39176(15) 0.83912(17) 0.0541(8) Uani 1 1 d . . . . .
H23A H 0.809288 0.387461 0.817248 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.756433 0.360838 0.879686 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.754298 0.435344 0.858458 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.53520(12) 0.14843(10) 0.63197(11) 0.0216(4) Uani 1 1 d . . . . .
C25 C 0.49097(12) 0.13237(10) 0.56611(11) 0.0223(4) Uani 1 1 d . . . . .
C26 C 0.46310(13) 0.07011(11) 0.55684(13) 0.0283(5) Uani 1 1 d . . . . .
H26 H 0.432926 0.059332 0.512904 0.034 Uiso 1 1 calc R . . . .
C27 C 0.47860(14) 0.02366(11) 0.61050(14) 0.0323(5) Uani 1 1 d . . . . .
H27 H 0.458424 -0.018423 0.603986 0.039 Uiso 1 1 calc R . . . .
C28 C 0.52409(13) 0.03937(11) 0.67411(13) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.535637 0.007136 0.710307 0.036 Uiso 1 1 calc R . . . .
C29 C 0.55326(13) 0.10106(11) 0.68629(12) 0.0257(4) Uani 1 1 d . . . . .
C30 C 0.60507(14) 0.11220(12) 0.75664(13) 0.0332(5) Uani 1 1 d . . . . .
H30 H 0.626002 0.156777 0.754754 0.040 Uiso 1 1 calc R . . . .
C31 C 0.55990(18) 0.10622(14) 0.82679(14) 0.0459(7) Uani 1 1 d . . . . .
H31A H 0.518069 0.137699 0.824738 0.069 Uiso 1 1 calc GR . . . .
H31B H 0.594453 0.114217 0.870808 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.538399 0.062925 0.829497 0.069 Uiso 1 1 calc GR . . . .
C32 C 0.67302(16) 0.06541(14) 0.75956(16) 0.0463(7) Uani 1 1 d . . . . .
H32A H 0.653710 0.021287 0.759853 0.070 Uiso 1 1 calc GR . . . .
H32B H 0.705950 0.073164 0.804737 0.070 Uiso 1 1 calc GR . . . .
H32C H 0.702838 0.071865 0.715961 0.070 Uiso 1 1 calc GR . . . .
C33 C 0.47091(13) 0.18154(10) 0.50615(12) 0.0240(4) Uani 1 1 d . . . . .
H33 H 0.507935 0.217940 0.513711 0.029 Uiso 1 1 calc R . . . .
C34 C 0.38965(14) 0.20849(12) 0.51445(15) 0.0350(5) Uani 1 1 d . . . . .
H34A H 0.351699 0.174206 0.505647 0.053 Uiso 1 1 calc GR . . . .
H34B H 0.379314 0.242921 0.478237 0.053 Uiso 1 1 calc GR . . . .
H34C H 0.386231 0.225481 0.564735 0.053 Uiso 1 1 calc GR . . . .
C35 C 0.47790(14) 0.15632(12) 0.42748(12) 0.0319(5) Uani 1 1 d . . . . .
H35A H 0.528639 0.136770 0.423772 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.471638 0.191870 0.392108 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.437901 0.124138 0.416066 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.75237(12) 0.26026(10) 0.53016(11) 0.0224(4) Uani 1 1 d . . . . .
H36 H 0.799011 0.244835 0.512248 0.027 Uiso 1 1 calc R . . . .
C37 C 0.82446(13) 0.31847(11) 0.62624(12) 0.0265(5) Uani 1 1 d . . . . .
C38 C 0.86187(13) 0.37327(11) 0.60091(12) 0.0296(5) Uani 1 1 d . . . . .
C39 C 0.92792(14) 0.39461(12) 0.64127(14) 0.0365(5) Uani 1 1 d . . . . .
H39 H 0.953590 0.431747 0.625050 0.044 Uiso 1 1 calc R . . . .
C40 C 0.95688(15) 0.36301(13) 0.70427(14) 0.0393(6) Uani 1 1 d . . . . .
H40 H 1.001353 0.378838 0.731512 0.047 Uiso 1 1 calc R . . . .
C41 C 0.92096(17) 0.30857(12) 0.72727(14) 0.0384(6) Uani 1 1 d . . . . .
H41 H 0.942260 0.286274 0.769637 0.046 Uiso 1 1 calc R . . . .
C42 C 0.85398(14) 0.28504(12) 0.69009(12) 0.0313(5) Uani 1 1 d . . . . .
C43 C 0.81704(15) 0.22339(13) 0.71570(13) 0.0363(6) Uani 1 1 d . . . . .
H43 H 0.762596 0.222534 0.694528 0.044 Uiso 1 1 calc R . . . .
C44 C 0.81603(19) 0.21829(15) 0.80000(15) 0.0494(7) Uani 1 1 d . . . . .
H44A H 0.868457 0.211245 0.821410 0.074 Uiso 1 1 calc GR . . . .
H44B H 0.783332 0.182245 0.812828 0.074 Uiso 1 1 calc GR . . . .
H44C H 0.795645 0.258092 0.819856 0.074 Uiso 1 1 calc GR . . . .
C45 C 0.8583(2) 0.16617(15) 0.68528(16) 0.0544(8) Uani 1 1 d . . . . .
H45A H 0.854761 0.167907 0.630921 0.082 Uiso 1 1 calc GR . . . .
H45B H 0.834332 0.126558 0.701685 0.082 Uiso 1 1 calc GR . . . .
H45C H 0.912463 0.167010 0.703552 0.082 Uiso 1 1 calc GR . . . .
C46 C 0.83390(14) 0.40776(11) 0.52992(13) 0.0329(5) Uani 1 1 d . . . . .
H46 H 0.778552 0.396552 0.518899 0.040 Uiso 1 1 calc R . . . .
C47 C 0.8401(3) 0.47985(15) 0.5354(2) 0.0941(17) Uani 1 1 d . . . . .
H47A H 0.811561 0.494998 0.577017 0.141 Uiso 1 1 calc GR . . . .
H47B H 0.818384 0.499224 0.489173 0.141 Uiso 1 1 calc GR . . . .
H47C H 0.894242 0.492118 0.543390 0.141 Uiso 1 1 calc GR . . . .
C48 C 0.8785(3) 0.3850(2) 0.46543(17) 0.0843(13) Uani 1 1 d . . . . .
H48A H 0.933118 0.395091 0.475278 0.126 Uiso 1 1 calc GR . . . .
H48B H 0.859011 0.406662 0.419851 0.126 Uiso 1 1 calc GR . . . .
H48C H 0.872150 0.338563 0.459506 0.126 Uiso 1 1 calc GR . . . .
C49 C 0.68169(12) 0.20456(10) 0.43226(12) 0.0212(4) Uani 1 1 d . . . . .
C50 C 0.65581(12) 0.23190(10) 0.36396(12) 0.0250(4) Uani 1 1 d . . . . .
C51 C 0.64657(15) 0.19230(11) 0.30180(14) 0.0329(5) Uani 1 1 d . . . . .
H51 H 0.628569 0.210070 0.255439 0.040 Uiso 1 1 calc R . . . .
C52 C 0.66323(14) 0.12751(12) 0.30665(13) 0.0338(5) Uani 1 1 d . . . . .
H52 H 0.656227 0.100997 0.263962 0.041 Uiso 1 1 calc R . . . .
C53 C 0.69004(13) 0.10158(11) 0.37364(13) 0.0303(5) Uani 1 1 d . . . . .
H53 H 0.702428 0.057237 0.376108 0.036 Uiso 1 1 calc R . . . .
C54 C 0.69949(12) 0.13870(10) 0.43799(12) 0.0235(4) Uani 1 1 d . . . . .
C55 C 0.72882(13) 0.10666(10) 0.51012(12) 0.0272(5) Uani 1 1 d . . . . .
H55 H 0.725595 0.138508 0.551208 0.033 Uiso 1 1 calc R . . . .
C56 C 0.81372(14) 0.08708(11) 0.50609(13) 0.0329(5) Uani 1 1 d . . . . .
H56A H 0.818265 0.056137 0.465761 0.049 Uiso 1 1 calc GR . . . .
H56B H 0.832271 0.067519 0.553253 0.049 Uiso 1 1 calc GR . . . .
H56C H 0.844607 0.125142 0.496704 0.049 Uiso 1 1 calc GR . . . .
C57 C 0.68023(15) 0.04832(12) 0.52829(15) 0.0369(6) Uani 1 1 d . . . . .
H57A H 0.625989 0.060814 0.527794 0.055 Uiso 1 1 calc GR . . . .
H57B H 0.697082 0.031985 0.577581 0.055 Uiso 1 1 calc GR . . . .
H57C H 0.686483 0.014779 0.491139 0.055 Uiso 1 1 calc GR . . . .
C58 C 0.64042(17) 0.30349(11) 0.35791(15) 0.0359(6) Uani 1 1 d . . . . .
H58A H 0.678867 0.327455 0.390799 0.043 Uiso 0.5 1 calc R . P A 2
H58 H 0.619798 0.320116 0.404632 0.043 Uiso 0.5 1 calc R . P B 1
C0 C 0.4822(6) 0.4856(8) 0.3420(11) 0.023(2) Uani 0.5 1 d . . P C 1
O2 O 0.6820(3) 0.4932(2) 0.3990(3) 0.0386(11) Uani 0.5 1 d . . P C 1
C2 C 0.6354(3) 0.5112(3) 0.4362(3) 0.0276(10) Uani 0.5 1 d . . P C 1
O5 O 0.4781(3) 0.4746(3) 0.2790(4) 0.0429(13) Uani 0.5 1 d . . P C 1
O6 O 0.5483(3) 0.6502(2) 0.4041(3) 0.0437(11) Uani 0.5 1 d . . P C 1
C6 C 0.5528(3) 0.5945(2) 0.4109(3) 0.0325(10) Uani 0.5 1 d . . P C 1
C8 C 0.5129(3) 0.6214(2) 0.5649(3) 0.0350(11) Uani 0.5 1 d . . P C 1
O8 O 0.4985(3) 0.67535(18) 0.5563(3) 0.0647(14) Uani 0.5 1 d . . P C 1
C9 C 0.6202(7) 0.5632(6) 0.5766(9) 0.030(2) Uani 0.5 1 d . . P C 1
O9 O 0.6604(2) 0.57561(18) 0.6273(2) 0.0428(9) Uani 0.5 1 d . . P C 1
C59B C 0.7270(3) 0.3373(2) 0.3440(3) 0.0369(11) Uani 0.5 1 d . . P D 1
H59A H 0.764671 0.323835 0.383576 0.055 Uiso 0.5 1 calc GR . P D 1
H59B H 0.722053 0.384131 0.344594 0.055 Uiso 0.5 1 calc GR . P D 1
H59C H 0.744111 0.323544 0.295893 0.055 Uiso 0.5 1 calc GR . P D 1
C60B C 0.5921(4) 0.3271(3) 0.2908(3) 0.0398(13) Uani 0.5 1 d . . P D 1
H60A H 0.617047 0.315463 0.245531 0.060 Uiso 0.5 1 calc GR . P D 1
H60B H 0.586859 0.373784 0.293381 0.060 Uiso 0.5 1 calc GR . P D 1
H60C H 0.541069 0.307230 0.289904 0.060 Uiso 0.5 1 calc GR . P D 1
Sm1 Sm 0.61621(2) 0.30693(2) 0.58422(2) 0.02119(5) Uani 1 1 d . . . E 2
C3 C 0.6369(4) 0.4803(3) 0.4123(3) 0.0281(10) Uani 0.5 1 d . . P C 2
O3 O 0.6966(3) 0.4621(2) 0.4032(3) 0.0389(11) Uani 0.5 1 d . . P C 2
O4 O 0.4976(4) 0.5001(2) 0.2846(4) 0.0379(12) Uani 0.5 1 d . . P C 2
C5 C 0.5038(6) 0.4883(9) 0.3398(12) 0.026(2) Uani 0.5 1 d . . P C 2
O7 O 0.5322(2) 0.66678(18) 0.4342(2) 0.0230(7) Uani 0.5 1 d . . P C 2
C7 C 0.5483(2) 0.6165(2) 0.4583(3) 0.0238(9) Uani 0.5 1 d . . P C 2
O10 O 0.7039(2) 0.5536(2) 0.5869(2) 0.0448(9) Uani 0.5 1 d . . P C 2
C10 C 0.6383(6) 0.5489(5) 0.5779(8) 0.0225(17) Uani 0.5 1 d . . P C 2
C59A C 0.5517(3) 0.3132(2) 0.3883(3) 0.0268(9) Uani 0.5 1 d . . P D 2
H59D H 0.513498 0.295137 0.351943 0.040 Uiso 0.5 1 calc GR . P D 2
H59E H 0.541477 0.359022 0.394724 0.040 Uiso 0.5 1 calc GR . P D 2
H59F H 0.548569 0.291152 0.435949 0.040 Uiso 0.5 1 calc GR . P D 2
C60A C 0.6380(4) 0.3295(3) 0.2844(3) 0.0397(13) Uani 0.5 1 d . . P D 2
H60D H 0.684223 0.316405 0.260124 0.060 Uiso 0.5 1 calc GR . P D 2
H60E H 0.635859 0.376365 0.286932 0.060 Uiso 0.5 1 calc GR . P D 2
H60F H 0.592286 0.313417 0.255807 0.060 Uiso 0.5 1 calc GR . P D 2
C61 C 0.3247(2) 0.04820(16) 0.74778(18) 0.0599(9) Uani 1 1 d . . . . .
H61A H 0.306311 0.018165 0.784451 0.090 Uiso 1 1 calc GR . . . .
H61B H 0.342859 0.087554 0.772854 0.090 Uiso 1 1 calc GR . . . .
H61C H 0.367004 0.028548 0.722682 0.090 Uiso 1 1 calc GR . . . .
C62 C 0.2609(2) 0.06384(15) 0.69235(17) 0.0530(8) Uani 1 1 d . . . . .
C63 C 0.18961(19) 0.03340(13) 0.69459(17) 0.0495(7) Uani 1 1 d . . . . .
H63 H 0.181441 0.001801 0.731161 0.059 Uiso 1 1 calc R . . . .
C64 C 0.1307(2) 0.05018(18) 0.6423(2) 0.0731(11) Uani 1 1 d . . . . .
H64 H 0.082434 0.029250 0.643939 0.088 Uiso 1 1 calc R . . . .
C65 C 0.1394(2) 0.0954(2) 0.58870(19) 0.0666(10) Uani 1 1 d . . . . .
H65 H 0.098236 0.106515 0.553997 0.080 Uiso 1 1 calc R . . . .
C66 C 0.2123(2) 0.12507(19) 0.5871(2) 0.0696(10) Uani 1 1 d . . . . .
H66 H 0.220933 0.156298 0.550265 0.084 Uiso 1 1 calc R . . . .
C67 C 0.2700(2) 0.10912(15) 0.63803(17) 0.0560(8) Uani 1 1 d . . . . .
H67 H 0.318261 0.129954 0.636094 0.067 Uiso 1 1 calc R . . . .
C68 C 0.4966(2) 0.26501(18) 1.0474(2) 0.0783(12) Uani 1 1 d . . . . .
H68A H 0.508063 0.298203 1.084950 0.117 Uiso 1 1 calc GR . . . .
H68B H 0.465340 0.231310 1.068438 0.117 Uiso 1 1 calc GR . . . .
H68C H 0.468129 0.284062 1.004292 0.117 Uiso 1 1 calc GR . . . .
C69 C 0.56988(17) 0.23679(14) 1.02405(16) 0.0452(6) Uani 1 1 d . . . . .
C70 C 0.5991(2) 0.25607(15) 0.95852(17) 0.0575(8) Uani 1 1 d . . . . .
H70 H 0.571704 0.286874 0.928433 0.069 Uiso 1 1 calc R . . . .
C71 C 0.6647(3) 0.23258(19) 0.9364(3) 0.0890(14) Uani 1 1 d . . . . .
H71 H 0.682256 0.246413 0.890319 0.107 Uiso 1 1 calc R . . . .
C72 C 0.7060(2) 0.1911(2) 0.9759(3) 0.0793(13) Uani 1 1 d . . . . .
H72 H 0.753367 0.176412 0.958984 0.095 Uiso 1 1 calc R . . . .
C73 C 0.6806(3) 0.1684(2) 1.0428(3) 0.0877(14) Uani 1 1 d . . . . .
H73 H 0.710384 0.138114 1.071534 0.105 Uiso 1 1 calc R . . . .
C74 C 0.6096(2) 0.19129(18) 1.0675(2) 0.0658(11) Uani 1 1 d . . . . .
H74 H 0.590171 0.175939 1.112171 0.079 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
N1 C11 1.329(3) . ?
N1 C12 1.433(3) . ?
N1 Sm 2.409(2) . ?
Fe1 C1 2.180(2) 3_666 ?
Fe1 C1 1.910(2) . ?
Fe1 Fe2 1.3485(8) . ?
Fe1 Fe2 2.5509(8) 3_666 ?
Fe1 Fe3 1.7462(8) 3_666 ?
Fe1 Fe3 2.5171(8) . ?
Fe1 C0 1.82(2) 3_666 ?
Fe1 C8 1.781(5) . ?
Fe1 C9 1.54(2) . ?
Fe1 C5 1.99(2) 3_666 ?
Fe1 C10 1.781(11) . ?
O1 C1 1.275(3) . ?
O1 Sm 2.259(2) . ?
C1 Fe2 2.043(2) 3_666 ?
C1 Fe2 1.829(2) . ?
C1 Fe3 2.109(2) . ?
C1 Fe3 2.032(2) 3_666 ?
N2 C11 1.329(3) . ?
N2 C24 1.430(3) . ?
N2 Sm 2.426(2) . ?
Fe2 Fe3 1.3544(8) . ?
Fe2 C2 1.798(6) . ?
Fe2 C6 1.918(5) . ?
Fe2 C8 2.339(5) . ?
Fe2 C9 1.80(2) . ?
Fe2 C3 2.372(7) . ?
Fe2 C7 1.772(5) . ?
Fe2 C10 1.937(13) . ?
Fe3 C0 1.90(2) . ?
Fe3 C2 1.631(5) . ?
Fe3 C6 1.753(5) . ?
Fe3 C3 1.830(7) . ?
Fe3 C5 1.76(2) . ?
Fe3 C7 2.239(5) . ?
N3 C36 1.336(3) . ?
N3 C37 1.440(3) . ?
N3 Sm 2.381(2) . ?
N4 C36 1.323(3) . ?
N4 C49 1.435(3) . ?
N4 Sm 2.418(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(3) . ?
C12 C17 1.410(3) . ?
C13 C14 1.396(3) . ?
C13 C21 1.522(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(3) . ?
C17 C18 1.521(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.538(4) . ?
C18 C20 1.544(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.532(3) . ?
C21 C23 1.538(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.415(3) . ?
C24 C29 1.413(3) . ?
C25 C26 1.392(3) . ?
C25 C33 1.516(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(3) . ?
C29 C30 1.528(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.539(4) . ?
C30 C32 1.533(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.540(3) . ?
C33 C35 1.527(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C37 C38 1.407(3) . ?
C37 C42 1.415(3) . ?
C38 C39 1.395(3) . ?
C38 C46 1.522(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(3) . ?
C42 C43 1.523(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.527(3) . ?
C43 C45 1.514(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.510(4) . ?
C46 C48 1.517(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.406(3) . ?
C49 C54 1.410(3) . ?
C50 C51 1.394(3) . ?
C50 C58 1.520(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(3) . ?
C54 C55 1.523(3) . ?
C55 H55 1.0000 . ?
C55 C56 1.541(3) . ?
C55 C57 1.530(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 1.0000 . ?
C58 H58 1.0000 . ?
C58 C59B 1.698(6) . ?
C58 C60B 1.513(6) . ?
C58 C59A 1.686(5) . ?
C58 C60A 1.432(6) . ?
C0 O5 1.16(2) . ?
O2 C2 1.150(7) . ?
O6 C6 1.170(6) . ?
C8 O8 1.161(6) . ?
C9 O9 1.145(15) . ?
C59B H59A 0.9800 . ?
C59B H59B 0.9800 . ?
C59B H59C 0.9800 . ?
C60B H60A 0.9800 . ?
C60B H60B 0.9800 . ?
C60B H60C 0.9800 . ?
Sm O7 2.644(3) 3_666 ?
C3 O3 1.130(8) . ?
O4 C5 1.03(2) . ?
O7 C7 1.162(6) . ?
O10 C10 1.148(12) . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.483(5) . ?
C62 C63 1.399(4) . ?
C62 C67 1.378(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.394(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.367(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.414(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.359(5) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C69 1.492(4) . ?
C69 C70 1.378(4) . ?
C69 C74 1.388(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.329(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.306(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.396(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.424(6) . ?
C74 H74 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C12 119.1(2) . . ?
C11 N1 Sm 93.22(12) . . ?
C12 N1 Sm 145.31(13) . . ?
C1 Fe1 C1 84.44(9) . 3_666 ?
C1 Fe1 Fe2 44.64(6) 3_666 3_666 ?
C1 Fe1 Fe2 52.14(7) . 3_666 ?
C1 Fe1 Fe3 50.65(6) 3_666 . ?
C1 Fe1 Fe3 54.86(7) . . ?
C1 Fe1 C5 98.1(6) . 3_666 ?
Fe2 Fe1 C1 65.67(8) . . ?
Fe2 Fe1 C1 65.96(7) . 3_666 ?
Fe2 Fe1 Fe2 82.66(4) . 3_666 ?
Fe2 Fe1 Fe3 112.52(5) . 3_666 ?
Fe2 Fe1 Fe3 21.42(3) . . ?
Fe2 Fe1 C0 161.9(5) . 3_666 ?
Fe2 Fe1 C8 95.7(2) . . ?
Fe2 Fe1 C9 76.6(6) . . ?
Fe2 Fe1 C5 163.6(6) . 3_666 ?
Fe2 Fe1 C10 75.1(4) . . ?
Fe3 Fe1 C1 63.89(7) 3_666 3_666 ?
Fe3 Fe1 C1 67.35(7) 3_666 . ?
Fe3 Fe1 Fe2 29.91(3) 3_666 3_666 ?
Fe3 Fe1 Fe2 61.28(2) . 3_666 ?
Fe3 Fe1 Fe3 91.17(3) 3_666 . ?
Fe3 Fe1 C0 64.3(4) 3_666 3_666 ?
Fe3 Fe1 C8 113.8(2) 3_666 . ?
Fe3 Fe1 C5 55.7(4) 3_666 3_666 ?
Fe3 Fe1 C10 147.2(4) 3_666 . ?
C0 Fe1 C1 122.2(3) 3_666 3_666 ?
C0 Fe1 C1 97.9(5) 3_666 . ?
C0 Fe1 Fe2 93.2(4) 3_666 3_666 ?
C0 Fe1 Fe3 150.1(5) 3_666 . ?
C0 Fe1 C5 10.3(6) 3_666 3_666 ?
C8 Fe1 C1 77.6(2) . 3_666 ?
C8 Fe1 C1 158.4(2) . . ?
C8 Fe1 Fe2 117.3(2) . 3_666 ?
C8 Fe1 Fe3 103.9(2) . . ?
C8 Fe1 C0 101.7(5) . 3_666 ?
C8 Fe1 C5 99.6(6) . 3_666 ?
C9 Fe1 C1 135.9(6) . 3_666 ?
C9 Fe1 C1 101.2(4) . . ?
C9 Fe1 Fe2 151.8(4) . 3_666 ?
C9 Fe1 Fe3 158.0(5) . 3_666 ?
C9 Fe1 Fe3 97.2(6) . . ?
C9 Fe1 C0 100.5(7) . 3_666 ?
C9 Fe1 C8 83.9(4) . . ?
C9 Fe1 C5 110.5(7) . 3_666 ?
C5 Fe1 Fe3 145.2(5) 3_666 . ?
C10 Fe1 C1 89.5(3) . . ?
C10 Fe1 Fe3 94.0(4) . . ?
C1 O1 Sm 150.4(2) . . ?
Fe1 C1 Fe1 95.56(9) . 3_666 ?
Fe1 C1 Fe2 80.30(8) . 3_666 ?
Fe1 C1 Fe3 77.37(8) . . ?
Fe1 C1 Fe3 52.48(6) . 3_666 ?
O1 C1 Fe1 127.9(2) . 3_666 ?
O1 C1 Fe1 136.5(2) . . ?
O1 C1 Fe2 137.8(2) . . ?
O1 C1 Fe2 132.1(2) . 3_666 ?
O1 C1 Fe3 131.5(2) . 3_666 ?
O1 C1 Fe3 130.8(2) . . ?
Fe2 C1 Fe1 78.51(9) . 3_666 ?
Fe2 C1 Fe1 37.07(4) 3_666 3_666 ?
Fe2 C1 Fe1 42.21(5) . . ?
Fe2 C1 Fe2 89.44(9) . 3_666 ?
Fe2 C1 Fe3 76.91(8) 3_666 . ?
Fe2 C1 Fe3 83.81(9) . 3_666 ?
Fe2 C1 Fe3 39.42(5) . . ?
Fe3 C1 Fe1 73.31(7) 3_666 3_666 ?
Fe3 C1 Fe1 48.02(6) . 3_666 ?
Fe3 C1 Fe2 38.82(5) 3_666 3_666 ?
Fe3 C1 Fe3 96.61(9) 3_666 . ?
C11 N2 C24 119.1(2) . . ?
C11 N2 Sm 92.44(13) . . ?
C24 N2 Sm 148.12(13) . . ?
Fe1 Fe2 Fe1 97.34(4) . 3_666 ?
Fe1 Fe2 C1 76.97(8) . 3_666 ?
Fe1 Fe2 C1 72.11(8) . . ?
Fe1 Fe2 Fe3 137.26(6) . . ?
Fe1 Fe2 C2 146.6(2) . . ?
Fe1 Fe2 C6 135.5(2) . . ?
Fe1 Fe2 C8 49.25(12) . . ?
Fe1 Fe2 C9 56.5(5) . . ?
Fe1 Fe2 C3 143.98(13) . . ?
Fe1 Fe2 C7 107.41(15) . . ?
Fe1 Fe2 C10 62.6(4) . . ?
C1 Fe2 Fe1 56.85(7) . 3_666 ?
C1 Fe2 Fe1 47.57(7) 3_666 3_666 ?
C1 Fe2 C1 90.56(9) . 3_666 ?
C1 Fe2 C6 143.5(2) . . ?
C1 Fe2 C8 69.20(14) 3_666 . ?
C1 Fe2 C8 120.40(14) . . ?
C1 Fe2 C3 119.9(2) 3_666 . ?
C1 Fe2 C3 75.9(2) . . ?
C1 Fe2 C10 87.3(4) . . ?
Fe3 Fe2 Fe1 40.01(3) . 3_666 ?
Fe3 Fe2 C1 81.54(8) . . ?
Fe3 Fe2 C1 70.14(8) . 3_666 ?
Fe3 Fe2 C2 60.37(2) . . ?
Fe3 Fe2 C6 61.96(2) . . ?
Fe3 Fe2 C8 133.38(14) . . ?
Fe3 Fe2 C9 161.6(3) . . ?
Fe3 Fe2 C3 50.19(13) . . ?
Fe3 Fe2 C7 90.5(2) . . ?
Fe3 Fe2 C10 149.9(3) . . ?
C2 Fe2 Fe1 92.2(2) . 3_666 ?
C2 Fe2 C1 87.0(2) . . ?
C2 Fe2 C1 130.3(2) . 3_666 ?
C2 Fe2 C6 75.8(2) . . ?
C2 Fe2 C8 148.5(2) . . ?
C2 Fe2 C9 101.5(4) . . ?
C6 Fe2 Fe1 91.4(2) . 3_666 ?
C6 Fe2 C1 77.4(2) . 3_666 ?
C6 Fe2 C8 87.6(2) . . ?
C8 Fe2 Fe1 115.06(13) . 3_666 ?
C9 Fe2 Fe1 148.4(5) . 3_666 ?
C9 Fe2 C1 95.2(4) . . ?
C9 Fe2 C1 128.2(3) . 3_666 ?
C9 Fe2 C6 119.4(5) . . ?
C9 Fe2 C8 63.6(3) . . ?
C7 Fe2 C1 166.0(2) . . ?
C7 Fe2 C3 107.6(2) . . ?
C7 Fe2 C10 105.1(4) . . ?
C10 Fe2 C3 100.0(3) . . ?
Fe1 Fe3 Fe1 88.83(3) 3_666 . ?
Fe1 Fe3 C1 68.09(7) 3_666 . ?
Fe1 Fe3 C1 60.17(7) 3_666 3_666 ?
Fe1 Fe3 Fe2 28.84(3) 3_666 3_666 ?
Fe1 Fe3 Fe2 60.01(2) . 3_666 ?
Fe1 Fe3 C0 59.7(5) 3_666 . ?
Fe1 Fe3 C6 134.7(2) 3_666 . ?
Fe1 Fe3 C3 121.0(2) 3_666 . ?
Fe1 Fe3 C5 69.4(5) 3_666 . ?
Fe1 Fe3 C7 126.79(11) 3_666 . ?
C1 Fe3 Fe1 56.04(7) 3_666 . ?
C1 Fe3 Fe1 47.77(6) . . ?
C1 Fe3 C1 83.39(9) 3_666 . ?
C1 Fe3 Fe2 50.39(6) . 3_666 ?
C1 Fe3 Fe2 44.74(7) 3_666 3_666 ?
C1 Fe3 C7 66.77(12) 3_666 . ?
C1 Fe3 C7 110.52(13) . . ?
Fe2 Fe3 Fe1 21.32(3) . . ?
Fe2 Fe3 Fe1 110.08(5) . 3_666 ?
Fe2 Fe3 C1 71.04(7) . 3_666 ?
Fe2 Fe3 C1 59.04(7) . . ?
Fe2 Fe3 Fe2 81.29(4) . 3_666 ?
Fe2 Fe3 C0 162.3(4) . . ?
Fe2 Fe3 C2 73.4(2) . . ?
Fe2 Fe3 C6 75.0(2) . . ?
Fe2 Fe3 C3 95.2(2) . . ?
Fe2 Fe3 C5 171.1(5) . . ?
Fe2 Fe3 C7 52.31(12) . . ?
C0 Fe3 Fe1 144.3(4) . . ?
C0 Fe3 C1 121.9(5) . . ?
C0 Fe3 C1 91.4(4) . 3_666 ?
C0 Fe3 Fe2 87.2(5) . 3_666 ?
C2 Fe3 Fe1 140.4(2) . 3_666 ?
C2 Fe3 Fe1 90.7(2) . . ?
C2 Fe3 C1 82.7(2) . . ?
C2 Fe3 C1 144.1(2) . 3_666 ?
C2 Fe3 Fe2 133.1(2) . 3_666 ?
C2 Fe3 C0 124.0(4) . . ?
C2 Fe3 C6 84.8(3) . . ?
C6 Fe3 Fe1 88.6(2) . . ?
C6 Fe3 C1 81.5(2) . 3_666 ?
C6 Fe3 C1 134.2(2) . . ?
C6 Fe3 Fe2 125.9(2) . 3_666 ?
C6 Fe3 C0 101.6(5) . . ?
C3 Fe3 Fe1 108.6(2) . . ?
C3 Fe3 C1 83.1(2) . . ?
C3 Fe3 C7 111.1(2) . . ?
C5 Fe3 Fe1 155.6(4) . . ?
C5 Fe3 C1 126.6(6) . . ?
C5 Fe3 C3 92.5(4) . . ?
C5 Fe3 C7 120.4(6) . . ?
C7 Fe3 Fe1 63.89(12) . . ?
C36 N3 C37 120.0(2) . . ?
C36 N3 Sm 93.41(13) . . ?
C37 N3 Sm 146.42(14) . . ?
C36 N4 C49 120.0(2) . . ?
C36 N4 Sm 92.07(12) . . ?
C49 N4 Sm 147.89(13) . . ?
N1 C11 N2 117.9(2) . . ?
N1 C11 H11 121.1 . . ?
N2 C11 H11 121.1 . . ?
C13 C12 N1 116.8(2) . . ?
C17 C12 N1 122.5(2) . . ?
C17 C12 C13 120.7(2) . . ?
C12 C13 C21 119.7(5) . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 C21 121.7(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C18 124.1(2) . . ?
C16 C17 C12 118.1(2) . . ?
C16 C17 C18 117.8(2) . . ?
C17 C18 H18 107.6 . . ?
C17 C18 C19 112.2(3) . . ?
C17 C18 C20 111.6(2) . . ?
C19 C18 H18 107.6 . . ?
C19 C18 C20 110.1(3) . . ?
C20 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21 107.6 . . ?
C13 C21 C22 109.7(2) . . ?
C13 C21 C23 114.2(2) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C23 109.8(2) . . ?
C23 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 117.9(2) . . ?
C29 C24 N2 121.9(2) . . ?
C29 C24 C25 120.2(2) . . ?
C24 C25 C33 121.9(2) . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 C33 118.9(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(2) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(2) . . ?
C29 C28 H28 119.0 . . ?
C24 C29 C30 124.3(2) . . ?
C28 C29 C24 118.2(2) . . ?
C28 C29 C30 117.4(2) . . ?
C29 C30 H30 108.1 . . ?
C29 C30 C31 111.4(2) . . ?
C29 C30 C32 110.2(2) . . ?
C31 C30 H30 108.1 . . ?
C32 C30 H30 108.1 . . ?
C32 C30 C31 110.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 107.4 . . ?
C25 C33 C34 110.4(2) . . ?
C25 C33 C35 113.7(2) . . ?
C34 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
C35 C33 C34 110.2(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36 121.1 . . ?
N4 C36 N3 117.9(2) . . ?
N4 C36 H36 121.1 . . ?
C38 C37 N3 120.1(2) . . ?
C38 C37 C42 120.9(2) . . ?
C42 C37 N3 118.9(2) . . ?
C37 C38 C46 121.9(2) . . ?
C39 C38 C37 118.3(2) . . ?
C39 C38 C46 119.8(2) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(2) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(2) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C43 121.6(2) . . ?
C41 C42 C37 117.8(2) . . ?
C41 C42 C43 120.5(2) . . ?
C42 C43 H43 107.9 . . ?
C42 C43 C44 113.2(2) . . ?
C44 C43 H43 107.9 . . ?
C45 C43 C42 109.6(2) . . ?
C45 C43 H43 107.9 . . ?
C45 C43 C44 110.0(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46 108.0 . . ?
C47 C46 C38 113.5(2) . . ?
C47 C46 H46 108.0 . . ?
C47 C46 C48 108.9(3) . . ?
C48 C46 C38 110.3(2) . . ?
C48 C46 H46 108.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N4 117.7(2) . . ?
C50 C49 C54 121.0(2) . . ?
C54 C49 N4 121.1(2) . . ?
C49 C50 C58 120.4(2) . . ?
C51 C50 C49 118.7(2) . . ?
C51 C50 C58 120.9(2) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(2) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(2) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 121.8(2) . . ?
C54 C53 H53 119.1 . . ?
C49 C54 C55 123.4(2) . . ?
C53 C54 C49 117.7(2) . . ?
C53 C54 C55 118.9(2) . . ?
C54 C55 H55 108.1 . . ?
C54 C55 C56 110.3(2) . . ?
C54 C55 C57 111.9(2) . . ?
C56 C55 H55 108.1 . . ?
C57 C55 H55 108.1 . . ?
C57 C55 C56 110.2(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 H58A 109.9 . . ?
C50 C58 H58 110.6 . . ?
C50 C58 C59B 105.3(2) . . ?
C50 C58 C59A 104.8(2) . . ?
C59B C58 H58 110.6 . . ?
C60B C58 C50 117.6(3) . . ?
C60B C58 H58 110.6 . . ?
C60B C58 C59B 101.6(4) . . ?
C59A C58 H58A 109.9 . . ?
C60A C58 C50 115.7(3) . . ?
C60A C58 H58A 109.9 . . ?
C60A C58 C59A 106.5(3) . . ?
Fe1 C0 Fe3 56.0(6) 3_666 . ?
O5 C0 Fe1 149.0(12) . 3_666 ?
O5 C0 Fe3 149.3(9) . . ?
Fe3 C2 Fe2 46.22(14) . . ?
O2 C2 Fe2 179.3(5) . . ?
O2 C2 Fe3 134.0(6) . . ?
Fe3 C6 Fe2 43.00(11) . . ?
O6 C6 Fe2 133.6(4) . . ?
O6 C6 Fe3 168.7(5) . . ?
Fe1 C8 Fe2 35.00(9) . . ?
O8 C8 Fe1 171.7(5) . . ?
O8 C8 Fe2 136.8(4) . . ?
Fe1 C9 Fe2 46.8(4) . . ?
O9 C9 Fe1 135.6(12) . . ?
O9 C9 Fe2 175.2(7) . . ?
C58 C59B H59A 109.5 . . ?
C58 C59B H59B 109.5 . . ?
C58 C59B H59C 109.5 . . ?
H59A C59B H59B 109.5 . . ?
H59A C59B H59C 109.5 . . ?
H59B C59B H59C 109.5 . . ?
C58 C60B H60A 109.5 . . ?
C58 C60B H60B 109.5 . . ?
C58 C60B H60C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?
N1 Sm N2 56.20(6) . . ?
N1 Sm N4 142.11(6) . . ?
N1 Sm O7 77.11(9) . 3_666 ?
O1 Sm N1 107.68(6) . . ?
O1 Sm N2 147.78(6) . . ?
O1 Sm N3 101.94(6) . . ?
O1 Sm N4 109.45(6) . . ?
O1 Sm O7 69.39(9) . 3_666 ?
N2 Sm O7 79.31(9) . 3_666 ?
N3 Sm N1 108.16(6) . . ?
N3 Sm N2 109.53(6) . . ?
N3 Sm N4 56.65(6) . . ?
N3 Sm O7 171.12(9) . 3_666 ?
N4 Sm N2 93.82(6) . . ?
N4 Sm O7 123.44(10) . 3_666 ?
Fe3 C3 Fe2 34.65(13) . . ?
O3 C3 Fe2 143.9(5) . . ?
O3 C3 Fe3 178.0(6) . . ?
Fe3 C5 Fe1 54.9(6) . 3_666 ?
O4 C5 Fe3 145.3(2) . . ?
Fe2 C7 Fe3 37.22(9) . . ?
O7 C7 Fe2 174.2(4) . . ?
O7 C7 Fe3 141.0(4) . . ?
Fe1 C10 Fe2 42.3(3) . . ?
O10 C10 Fe1 177.8(9) . . ?
O10 C10 Fe2 137.6(10) . . ?
C58 C59A H59D 109.5 . . ?
C58 C59A H59E 109.5 . . ?
C58 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C58 C60A H60D 109.5 . . ?
C58 C60A H60E 109.5 . . ?
C58 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C63 C62 C61 120.6(3) . . ?
C67 C62 C61 121.1(3) . . ?
C67 C62 C63 118.3(3) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 118.9(3) . . ?
C64 C63 H63 120.5 . . ?
C63 C64 H64 118.6 . . ?
C65 C64 C63 122.9(4) . . ?
C65 C64 H64 118.6 . . ?
C64 C65 H65 121.4 . . ?
C64 C65 C66 117.2(4) . . ?
C66 C65 H65 121.4 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C62 C67 H67 118.8 . . ?
C66 C67 C62 122.4(3) . . ?
C66 C67 H67 118.8 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
C70 C69 C68 119.9(3) . . ?
C70 C69 C74 119.1(3) . . ?
C74 C69 C68 121.0(3) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 C69 121.5(4) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 H71 118.8 . . ?
C72 C71 C70 122.3(4) . . ?
C72 C71 H71 118.8 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 120.4 . . ?
C72 C73 C74 119.1(4) . . ?
C74 C73 H73 120.4 . . ?
C69 C74 C73 117.6(4) . . ?
C69 C74 H74 121.2 . . ?
C73 C74 H74 121.2 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
