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

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 999790'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_audit_creation_date             2016-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C104 H80 N4 O12 Yb2, 2(O)'
_chemical_formula_sum            'C104 H80 N4 O14 Yb2'
_chemical_formula_weight         1955.80
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.1709(4)
_cell_length_b                   13.5041(5)
_cell_length_c                   14.1929(5)
_cell_angle_alpha                85.631(3)
_cell_angle_beta                 89.267(2)
_cell_angle_gamma                63.403(3)
_cell_volume                     2250.03(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5880
_cell_measurement_theta_min      3.1641
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.17
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   47.00  112.00   1.0000   30.6900
omega____ theta____ kappa____ phi______ frames
    -       25.5830  178.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    6.00   1.0000   30.6900
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -99.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -98.00   -3.00   1.0000   30.6900
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -57.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega -102.00  -43.00   1.0000   30.6900
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -38.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   22.00   1.0000   30.6900
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -99.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   23.00   1.0000   30.6900
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   57.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega  -82.00   22.00   1.0000   30.6900
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -31.0000  -96.0000 104
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0174058000
_diffrn_orient_matrix_UB_12      -0.0366079000
_diffrn_orient_matrix_UB_13      0.0258358000
_diffrn_orient_matrix_UB_21      -0.0190386000
_diffrn_orient_matrix_UB_22      -0.0111278000
_diffrn_orient_matrix_UB_23      -0.0426353000
_diffrn_orient_matrix_UB_31      0.0544417000
_diffrn_orient_matrix_UB_32      -0.0448119000
_diffrn_orient_matrix_UB_33      -0.0053237000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7059
_reflns_number_total             7903
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.103
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.079
_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)+(0.0597P)²+2.3525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1079
_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
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C32(H32), C17(H17), C46(H46), C48(H48), C2(H2), C5(H5), C51(H51),
 C36(H36), C11(H11), C49(H49), C39(H39), C50(H50), C41(H41), C37(H37), C26(H26),
  C45(H45), C15(H15), C20(H20), C24(H24), C30(H30), C13(H13), C12(H12), C6(H6),
 C29(H29), C44(H44), C22(H22), C43(H43), C9(H9), C38(H38), C27(H27), C21(H21),
 C14(H14), C23(H23), C28(H28), C42(H42), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Yb1 Yb 0.252711(16) 0.356470(16) 0.335859(14) 0.03596(9) Uani 1 d . . .
O1 O 0.4015(3) 0.3581(3) 0.2536(2) 0.0438(8) Uani 1 d . . .
O3 O 0.0912(3) 0.3366(3) 0.3417(3) 0.0475(9) Uani 1 d . . .
O5 O 0.3385(3) 0.1857(3) 0.2826(3) 0.0482(9) Uani 1 d . . .
O4 O 0.1866(3) 0.3840(3) 0.1821(3) 0.0490(9) Uani 1 d . . .
O2 O 0.2011(3) 0.5410(3) 0.2985(3) 0.0444(8) Uani 1 d . . .
O6 O 0.2907(3) 0.2328(3) 0.4661(2) 0.0491(9) Uani 1 d . . .
N1 N 0.1459(3) 0.4760(3) 0.4673(3) 0.0386(9) Uani 1 d . . .
N2 N 0.3774(3) 0.3865(3) 0.4583(3) 0.0414(9) Uani 1 d . . .
C1 C 0.4159(4) 0.4319(4) 0.2038(3) 0.0399(11) Uani 1 d . . .
C31 C 0.3561(4) 0.0891(4) 0.3134(4) 0.0428(12) Uani 1 d . . .
C35 C 0.3728(5) -0.0241(4) 0.6085(4) 0.0476(12) Uani 1 d . . .
H35 H 0.4155 -0.0745 0.5655 0.057 Uiso 1 calc . . R
C16 C 0.0463(4) 0.3000(4) 0.2833(4) 0.0443(12) Uani 1 d . . .
C34 C 0.3107(4) 0.0878(4) 0.5783(4) 0.0414(11) Uani 1 d . . .
C52 C 0.0220(4) 0.5341(4) 0.4694(4) 0.0439(12) Uani 1 d . . .
H52A H -0.0094 0.5462 0.4057 0.053 Uiso 1 calc . . R
H52B H -0.0017 0.6059 0.4942 0.053 Uiso 1 calc . . R
C32 C 0.3387(5) 0.0600(4) 0.4060(4) 0.0458(12) Uani 1 d . . .
H32 H 0.3448 -0.0108 0.4207 0.055 Uiso 1 calc . . R
C33 C 0.3126(4) 0.1313(4) 0.4777(4) 0.0392(11) Uani 1 d . . .
C10 C 0.5188(4) 0.3908(5) 0.1426(3) 0.0445(12) Uani 1 d . . .
C47 C 0.3253(4) 0.4445(4) 0.5322(4) 0.0434(11) Uani 1 d . . .
C18 C 0.1293(5) 0.3469(4) 0.1411(4) 0.0473(13) Uani 1 d . . .
C3 C 0.2453(4) 0.5947(4) 0.2524(3) 0.0394(11) Uani 1 d . . .
C17 C 0.0654(5) 0.2989(5) 0.1870(4) 0.0525(14) Uani 1 d . . .
H17 H 0.0341 0.2643 0.1509 0.063 Uiso 1 calc . . R
C46 C 0.2010(4) 0.4963(4) 0.5292(4) 0.0468(12) Uani 1 d . . .
H46 H 0.1613 0.5455 0.5741 0.056 Uiso 1 calc . . R
C4 C 0.1848(4) 0.7196(4) 0.2549(4) 0.0441(12) Uani 1 d . . .
C40 C 0.4004(4) 0.0032(4) 0.2430(4) 0.0468(12) Uani 1 d . . .
C48 C 0.4910(4) 0.3367(5) 0.4598(4) 0.0508(13) Uani 1 d . . .
H48 H 0.5283 0.2957 0.4095 0.061 Uiso 1 calc . . R
C2 C 0.3447(4) 0.5460(4) 0.2013(4) 0.0447(12) Uani 1 d . . .
H2 H 0.3651 0.5929 0.1629 0.054 Uiso 1 calc . . R
C25 C -0.0323(4) 0.2559(4) 0.3232(4) 0.0474(13) Uani 1 d . . .
C19 C 0.1279(5) 0.3580(4) 0.0342(4) 0.0513(13) Uani 1 d . . .
C5 C 0.0734(5) 0.7693(5) 0.2870(5) 0.0580(15) Uani 1 d . . .
H5 H 0.0371 0.7256 0.3046 0.070 Uiso 1 calc . . R
C51 C 0.3853(5) 0.4553(5) 0.6068(4) 0.0599(15) Uani 1 d . . .
H51 H 0.3470 0.4976 0.6562 0.072 Uiso 1 calc . . R
C36 C 0.3714(5) -0.0608(5) 0.7017(4) 0.0592(15) Uani 1 d . . .
H36 H 0.4136 -0.1356 0.7209 0.071 Uiso 1 calc . . R
C11 C 0.5762(5) 0.4526(6) 0.1154(5) 0.0628(16) Uani 1 d . . .
H11 H 0.5508 0.5238 0.1351 0.075 Uiso 1 calc . . R
C49 C 0.5553(5) 0.3436(6) 0.5332(5) 0.0676(17) Uani 1 d . . .
H49 H 0.6342 0.3079 0.5318 0.081 Uiso 1 calc . . R
C39 C 0.2496(5) 0.1608(5) 0.6463(4) 0.0574(15) Uani 1 d . . .
H39 H 0.2097 0.2364 0.6288 0.069 Uiso 1 calc . . R
C50 C 0.5016(6) 0.4033(6) 0.6074(5) 0.0720(19) Uani 1 d . . .
H50 H 0.5432 0.4086 0.6575 0.086 Uiso 1 calc . . R
C41 C 0.3792(6) 0.0355(6) 0.1490(5) 0.0657(17) Uani 1 d . . .
H41 H 0.3358 0.1102 0.1299 0.079 Uiso 1 calc . . R
C37 C 0.3088(6) 0.0116(6) 0.7658(4) 0.0628(16) Uani 1 d . . .
H37 H 0.3075 -0.0139 0.8283 0.075 Uiso 1 calc . . R
C26 C -0.0115(5) 0.2023(5) 0.4138(4) 0.0554(14) Uani 1 d . . .
H26 H 0.0503 0.1953 0.4497 0.067 Uiso 1 calc . . R
C45 C 0.4666(5) -0.1082(5) 0.2709(5) 0.0572(15) Uani 1 d . . .
H45 H 0.4813 -0.1310 0.3348 0.069 Uiso 1 calc . . R
C15 C 0.5572(5) 0.2856(5) 0.1112(4) 0.0564(14) Uani 1 d . . .
H15 H 0.5192 0.2433 0.1279 0.068 Uiso 1 calc . . R
C20 C 0.0409(6) 0.3597(5) -0.0200(5) 0.0708(19) Uani 1 d . . .
H20 H -0.0166 0.3472 0.0089 0.085 Uiso 1 calc . . R
C24 C 0.2135(6) 0.3753(6) -0.0108(5) 0.0692(18) Uani 1 d . . .
H24 H 0.2724 0.3749 0.0249 0.083 Uiso 1 calc . . R
C30 C -0.1273(5) 0.2669(5) 0.2722(5) 0.0638(16) Uani 1 d . . .
H30 H -0.1434 0.3032 0.2119 0.077 Uiso 1 calc . . R
C13 C 0.7088(6) 0.3057(7) 0.0295(5) 0.075(2) Uani 1 d . . .
H13 H 0.7725 0.2774 -0.0078 0.090 Uiso 1 calc . . R
C12 C 0.6702(6) 0.4100(7) 0.0597(5) 0.076(2) Uani 1 d . . .
H12 H 0.7079 0.4525 0.0425 0.091 Uiso 1 calc . . R
C6 C 0.0174(6) 0.8824(5) 0.2926(5) 0.0720(19) Uani 1 d . . .
H6 H -0.0571 0.9146 0.3129 0.086 Uiso 1 calc . . R
C29 C -0.1984(6) 0.2235(7) 0.3114(6) 0.079(2) Uani 1 d . . .
H29 H -0.2620 0.2320 0.2773 0.094 Uiso 1 calc . . R
C44 C 0.5109(6) -0.1853(6) 0.2046(6) 0.078(2) Uani 1 d . . .
H44 H 0.5556 -0.2597 0.2239 0.093 Uiso 1 calc . . R
C22 C 0.1228(10) 0.3965(7) -0.1614(6) 0.096(3) Uani 1 d . . .
H22 H 0.1211 0.4099 -0.2268 0.115 Uiso 1 calc . . R
C43 C 0.4890(7) -0.1523(7) 0.1106(6) 0.089(2) Uani 1 d . . .
H43 H 0.5195 -0.2042 0.0658 0.107 Uiso 1 calc . . R
C9 C 0.2363(5) 0.7870(5) 0.2303(5) 0.0675(18) Uani 1 d . . .
H9 H 0.3101 0.7557 0.2084 0.081 Uiso 1 calc . . R
C38 C 0.2477(6) 0.1224(6) 0.7376(5) 0.0688(18) Uani 1 d . . .
H38 H 0.2046 0.1718 0.7812 0.083 Uiso 1 calc . . R
C27 C -0.0833(6) 0.1595(6) 0.4503(5) 0.0724(18) Uani 1 d . . .
H27 H -0.0689 0.1237 0.5107 0.087 Uiso 1 calc . . R
C21 C 0.0387(8) 0.3803(6) -0.1186(6) 0.089(3) Uani 1 d . . .
H21 H -0.0210 0.3828 -0.1546 0.107 Uiso 1 calc . . R
C14 C 0.6530(6) 0.2425(6) 0.0544(5) 0.0723(19) Uani 1 d . . .
H14 H 0.6787 0.1717 0.0337 0.087 Uiso 1 calc . . R
C23 C 0.2117(8) 0.3931(7) -0.1078(5) 0.091(3) Uani 1 d . . .
H23 H 0.2704 0.4029 -0.1373 0.109 Uiso 1 calc . . R
C28 C -0.1754(6) 0.1693(7) 0.3986(6) 0.079(2) Uani 1 d . . .
H28 H -0.2217 0.1387 0.4235 0.095 Uiso 1 calc . . R
C42 C 0.4212(7) -0.0412(7) 0.0817(6) 0.087(2) Uani 1 d . . .
H42 H 0.4043 -0.0187 0.0179 0.105 Uiso 1 calc . . R
C7 C 0.0694(7) 0.9480(5) 0.2688(6) 0.080(2) Uani 1 d . . .
H7 H 0.0311 1.0243 0.2735 0.096 Uiso 1 calc . . R
C8 C 0.1801(7) 0.8993(5) 0.2376(6) 0.086(2) Uani 1 d . . .
H8 H 0.2165 0.9433 0.2215 0.103 Uiso 1 calc . . R
O7 O 0.0537(9) 0.0670(7) 0.9916(5) 0.162(3) Uani 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
Yb1 O1 2.276(3) . ?
Yb1 O3 2.260(3) . ?
Yb1 O5 2.253(3) . ?
Yb1 O4 2.300(4) . ?
Yb1 O2 2.290(3) . ?
Yb1 O6 2.294(3) . ?
Yb1 N1 2.535(4) . ?
Yb1 N2 2.580(4) . ?
O1 C1 1.260(6) . ?
O3 C16 1.271(6) . ?
O5 C31 1.261(6) . ?
O4 C18 1.247(6) . ?
O2 C3 1.260(6) . ?
O6 C33 1.265(6) . ?
N1 C52 1.462(6) . ?
N1 C46 1.266(7) . ?
N2 C47 1.346(7) . ?
N2 C48 1.338(6) . ?
C1 C10 1.506(7) . ?
C1 C2 1.397(7) . ?
C31 C32 1.390(7) . ?
C31 C40 1.497(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.392(7) . ?
C35 C36 1.379(8) . ?
C16 C17 1.386(8) . ?
C16 C25 1.495(7) . ?
C34 C33 1.506(7) . ?
C34 C39 1.402(8) . ?
C52 C52 1.510(10) 2_566 ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C33 1.387(7) . ?
C10 C11 1.387(8) . ?
C10 C15 1.386(8) . ?
C47 C46 1.464(7) . ?
C47 C51 1.384(8) . ?
C18 C17 1.401(8) . ?
C18 C19 1.513(8) . ?
C3 C4 1.512(7) . ?
C3 C2 1.397(7) . ?
C17 H17 0.9300 . ?
C46 H46 0.9300 . ?
C4 C5 1.400(8) . ?
C4 C9 1.381(8) . ?
C40 C41 1.364(8) . ?
C40 C45 1.386(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(8) . ?
C2 H2 0.9300 . ?
C25 C26 1.394(8) . ?
C25 C30 1.397(8) . ?
C19 C20 1.379(9) . ?
C19 C24 1.387(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(8) . ?
C51 H51 0.9300 . ?
C51 C50 1.369(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.363(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.363(10) . ?
C39 H39 0.9300 . ?
C39 C38 1.362(8) . ?
C50 H50 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.384(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(9) . ?
C45 H45 0.9300 . ?
C45 C44 1.379(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.403(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.404(10) . ?
C24 H24 0.9300 . ?
C24 C23 1.378(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.399(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.369(10) . ?
C13 C14 1.379(10) . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.363(10) . ?
C29 H29 0.9300 . ?
C29 C28 1.354(11) . ?
C44 H44 0.9300 . ?
C44 C43 1.366(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.351(12) . ?
C22 C23 1.387(12) . ?
C43 H43 0.9300 . ?
C43 C42 1.389(11) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(9) . ?
C38 H38 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.376(10) . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C23 H23 0.9300 . ?
C28 H28 0.9300 . ?
C42 H42 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.388(10) . ?
C8 H8 0.9300 . ?

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 Yb1 O4 77.99(13) . . ?
O1 Yb1 O2 75.61(12) . . ?
O1 Yb1 O6 118.44(13) . . ?
O1 Yb1 N1 128.24(13) . . ?
O1 Yb1 N2 74.65(13) . . ?
O3 Yb1 O1 150.32(13) . . ?
O3 Yb1 O4 74.04(13) . . ?
O3 Yb1 O2 107.03(13) . . ?
O3 Yb1 O6 79.22(14) . . ?
O3 Yb1 N1 77.25(13) . . ?
O3 Yb1 N2 134.97(13) . . ?
O5 Yb1 O1 76.44(13) . . ?
O5 Yb1 O3 87.35(13) . . ?
O5 Yb1 O4 76.22(13) . . ?
O5 Yb1 O2 144.53(13) . . ?
O5 Yb1 O6 73.68(13) . . ?
O5 Yb1 N1 147.82(13) . . ?
O5 Yb1 N2 112.28(13) . . ?
O4 Yb1 N1 124.56(13) . . ?
O4 Yb1 N2 148.09(13) . . ?
O2 Yb1 O4 76.97(13) . . ?
O2 Yb1 O6 139.91(13) . . ?
O2 Yb1 N1 67.62(13) . . ?
O2 Yb1 N2 80.58(13) . . ?
O6 Yb1 O4 140.27(13) . . ?
O6 Yb1 N1 75.75(13) . . ?
O6 Yb1 N2 69.19(13) . . ?
N1 Yb1 N2 64.66(13) . . ?
C1 O1 Yb1 133.8(3) . . ?
C16 O3 Yb1 131.4(3) . . ?
C31 O5 Yb1 135.9(3) . . ?
C18 O4 Yb1 131.6(4) . . ?
C3 O2 Yb1 134.8(3) . . ?
C33 O6 Yb1 133.8(3) . . ?
C52 N1 Yb1 123.0(3) . . ?
C46 N1 Yb1 119.1(3) . . ?
C46 N1 C52 117.5(4) . . ?
C47 N2 Yb1 117.6(3) . . ?
C48 N2 Yb1 124.3(4) . . ?
C48 N2 C47 117.5(5) . . ?
O1 C1 C10 115.7(5) . . ?
O1 C1 C2 125.3(5) . . ?
C2 C1 C10 118.9(4) . . ?
O5 C31 C32 124.3(5) . . ?
O5 C31 C40 115.5(5) . . ?
C32 C31 C40 120.2(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.6(5) . . ?
O3 C16 C17 124.6(5) . . ?
O3 C16 C25 116.5(5) . . ?
C17 C16 C25 119.0(5) . . ?
C35 C34 C33 122.1(5) . . ?
C35 C34 C39 117.5(5) . . ?
C39 C34 C33 120.4(5) . . ?
N1 C52 C52 109.8(5) . 2_566 ?
N1 C52 H52A 109.7 . . ?
N1 C52 H52B 109.7 . . ?
C52 C52 H52A 109.7 2_566 . ?
C52 C52 H52B 109.7 2_566 . ?
H52A C52 H52B 108.2 . . ?
C31 C32 H32 118.4 . . ?
C33 C32 C31 123.2(5) . . ?
C33 C32 H32 118.4 . . ?
O6 C33 C34 115.6(4) . . ?
O6 C33 C32 125.0(5) . . ?
C32 C33 C34 119.4(4) . . ?
C11 C10 C1 123.7(5) . . ?
C15 C10 C1 117.8(5) . . ?
C15 C10 C11 118.4(5) . . ?
N2 C47 C46 116.2(5) . . ?
N2 C47 C51 122.1(5) . . ?
C51 C47 C46 121.7(5) . . ?
O4 C18 C17 124.6(5) . . ?
O4 C18 C19 116.4(5) . . ?
C17 C18 C19 118.9(5) . . ?
O2 C3 C4 116.3(4) . . ?
O2 C3 C2 124.3(5) . . ?
C2 C3 C4 119.5(4) . . ?
C16 C17 C18 123.7(5) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
N1 C46 C47 121.9(5) . . ?
N1 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C5 C4 C3 118.9(5) . . ?
C9 C4 C3 122.9(5) . . ?
C9 C4 C5 118.2(5) . . ?
C41 C40 C31 119.3(5) . . ?
C41 C40 C45 119.1(5) . . ?
C45 C40 C31 121.5(5) . . ?
N2 C48 H48 118.6 . . ?
N2 C48 C49 122.7(6) . . ?
C49 C48 H48 118.6 . . ?
C1 C2 C3 124.6(5) . . ?
C1 C2 H2 117.7 . . ?
C3 C2 H2 117.7 . . ?
C26 C25 C16 119.7(5) . . ?
C26 C25 C30 118.4(5) . . ?
C30 C25 C16 121.9(6) . . ?
C20 C19 C18 122.6(6) . . ?
C20 C19 C24 118.8(6) . . ?
C24 C19 C18 118.5(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C47 C51 H51 120.3 . . ?
C50 C51 C47 119.5(6) . . ?
C50 C51 H51 120.3 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 H36 119.7 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(6) . . ?
C50 C49 H49 120.4 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.9(6) . . ?
C38 C39 H39 119.6 . . ?
C51 C50 H50 120.6 . . ?
C49 C50 C51 118.9(6) . . ?
C49 C50 H50 120.6 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(7) . . ?
C42 C41 H41 119.5 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(6) . . ?
C38 C37 H37 120.2 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.6(6) . . ?
C44 C45 H45 119.7 . . ?
C10 C15 H15 119.8 . . ?
C10 C15 C14 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(7) . . ?
C23 C24 H24 119.7 . . ?
C25 C30 H30 119.8 . . ?
C25 C30 C29 120.3(7) . . ?
C29 C30 H30 119.8 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 119.7 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 H6 119.5 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.5(6) . . ?
C28 C29 H29 119.7 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0(7) . . ?
C43 C44 H44 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(8) . . ?
C23 C22 H22 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.1(7) . . ?
C42 C43 H43 120.0 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 120.9(6) . . ?
C8 C9 H9 119.5 . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(7) . . ?
C28 C27 H27 119.4 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(8) . . ?
C22 C21 H21 119.8 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H14 120.2 . . ?
C24 C23 C22 120.2(9) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C29 C28 C27 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C41 C42 C43 119.3(7) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(6) . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C1 C10 -165.6(3) . . . . ?
Yb1 O1 C1 C2 14.1(8) . . . . ?
Yb1 O3 C16 C17 -24.1(8) . . . . ?
Yb1 O3 C16 C25 156.1(3) . . . . ?
Yb1 O5 C31 C32 -11.7(8) . . . . ?
Yb1 O5 C31 C40 169.4(3) . . . . ?
Yb1 O4 C18 C17 17.4(8) . . . . ?
Yb1 O4 C18 C19 -164.1(3) . . . . ?
Yb1 O2 C3 C4 -173.5(3) . . . . ?
Yb1 O2 C3 C2 6.0(8) . . . . ?
Yb1 O6 C33 C34 -169.0(3) . . . . ?
Yb1 O6 C33 C32 11.8(8) . . . . ?
Yb1 N1 C52 C52 96.7(6) . . . 2_566 ?
Yb1 N1 C46 C47 -5.7(7) . . . . ?
Yb1 N2 C47 C46 -7.3(6) . . . . ?
Yb1 N2 C47 C51 173.0(4) . . . . ?
Yb1 N2 C48 C49 -171.6(5) . . . . ?
O1 Yb1 O3 C16 12.0(6) . . . . ?
O1 Yb1 O5 C31 144.8(5) . . . . ?
O1 Yb1 O4 C18 140.9(5) . . . . ?
O1 Yb1 O2 C3 2.1(4) . . . . ?
O1 Yb1 O6 C33 -83.2(5) . . . . ?
O1 Yb1 N1 C52 132.0(3) . . . . ?
O1 Yb1 N1 C46 -40.5(4) . . . . ?
O1 Yb1 N2 C47 150.6(4) . . . . ?
O1 Yb1 N2 C48 -38.4(4) . . . . ?
O1 C1 C10 C11 -151.7(5) . . . . ?
O1 C1 C10 C15 28.9(7) . . . . ?
O1 C1 C2 C3 -1.6(9) . . . . ?
O3 Yb1 O1 C1 87.1(5) . . . . ?
O3 Yb1 O5 C31 -60.2(5) . . . . ?
O3 Yb1 O4 C18 -29.1(4) . . . . ?
O3 Yb1 O2 C3 -147.2(4) . . . . ?
O3 Yb1 O6 C33 71.3(5) . . . . ?
O3 Yb1 N1 C52 -30.9(3) . . . . ?
O3 Yb1 N1 C46 156.6(4) . . . . ?
O3 Yb1 N2 C47 -31.7(4) . . . . ?
O3 Yb1 N2 C48 139.3(4) . . . . ?
O3 C16 C17 C18 -5.7(9) . . . . ?
O3 C16 C25 C26 -33.6(7) . . . . ?
O3 C16 C25 C30 146.2(5) . . . . ?
O5 Yb1 O1 C1 145.9(5) . . . . ?
O5 Yb1 O3 C16 -44.2(5) . . . . ?
O5 Yb1 O4 C18 62.1(5) . . . . ?
O5 Yb1 O2 C3 -36.9(6) . . . . ?
O5 Yb1 O6 C33 -19.1(4) . . . . ?
O5 Yb1 N1 C52 -94.2(4) . . . . ?
O5 Yb1 N1 C46 93.3(4) . . . . ?
O5 Yb1 N2 C47 -141.5(3) . . . . ?
O5 Yb1 N2 C48 29.6(4) . . . . ?
O5 C31 C32 C33 -7.8(8) . . . . ?
O5 C31 C40 C41 -24.7(7) . . . . ?
O5 C31 C40 C45 152.6(5) . . . . ?
O4 Yb1 O1 C1 67.3(4) . . . . ?
O4 Yb1 O3 C16 32.2(4) . . . . ?
O4 Yb1 O5 C31 -134.4(5) . . . . ?
O4 Yb1 O2 C3 -78.7(5) . . . . ?
O4 Yb1 O6 C33 23.1(6) . . . . ?
O4 Yb1 N1 C52 29.2(4) . . . . ?
O4 Yb1 N1 C46 -143.2(4) . . . . ?
O4 Yb1 N2 C47 118.7(4) . . . . ?
O4 Yb1 N2 C48 -70.3(5) . . . . ?
O4 C18 C17 C16 8.8(9) . . . . ?
O4 C18 C19 C20 -155.7(5) . . . . ?
O4 C18 C19 C24 19.4(7) . . . . ?
O2 Yb1 O1 C1 -12.1(4) . . . . ?
O2 Yb1 O3 C16 102.8(5) . . . . ?
O2 Yb1 O5 C31 -176.3(4) . . . . ?
O2 Yb1 O4 C18 -141.3(5) . . . . ?
O2 Yb1 O6 C33 175.0(4) . . . . ?
O2 Yb1 N1 C52 83.8(4) . . . . ?
O2 Yb1 N1 C46 -88.7(4) . . . . ?
O2 Yb1 N2 C47 73.0(4) . . . . ?
O2 Yb1 N2 C48 -116.0(4) . . . . ?
O2 C3 C4 C5 -15.0(7) . . . . ?
O2 C3 C4 C9 162.4(6) . . . . ?
O2 C3 C2 C1 -8.4(8) . . . . ?
O6 Yb1 O1 C1 -151.5(4) . . . . ?
O6 Yb1 O3 C16 -118.1(5) . . . . ?
O6 Yb1 O5 C31 19.3(5) . . . . ?
O6 Yb1 O4 C18 20.5(6) . . . . ?
O6 Yb1 O2 C3 119.4(5) . . . . ?
O6 Yb1 N1 C52 -112.8(4) . . . . ?
O6 Yb1 N1 C46 74.7(4) . . . . ?
O6 Yb1 N2 C47 -80.2(4) . . . . ?
O6 Yb1 N2 C48 90.8(4) . . . . ?
N1 Yb1 O1 C1 -57.5(5) . . . . ?
N1 Yb1 O3 C16 164.2(5) . . . . ?
N1 Yb1 O5 C31 0.5(6) . . . . ?
N1 Yb1 O4 C18 -90.7(5) . . . . ?
N1 Yb1 O2 C3 144.9(5) . . . . ?
N1 Yb1 O6 C33 150.7(5) . . . . ?
N1 Yb1 N2 C47 3.4(3) . . . . ?
N1 Yb1 N2 C48 174.4(4) . . . . ?
N2 Yb1 O1 C1 -96.1(5) . . . . ?
N2 Yb1 O3 C16 -163.6(4) . . . . ?
N2 Yb1 O5 C31 78.0(5) . . . . ?
N2 Yb1 O4 C18 172.2(4) . . . . ?
N2 Yb1 O2 C3 78.5(5) . . . . ?
N2 Yb1 O6 C33 -141.4(5) . . . . ?
N2 Yb1 N1 C52 173.7(4) . . . . ?
N2 Yb1 N1 C46 1.3(4) . . . . ?
N2 C47 C46 N1 8.9(8) . . . . ?
N2 C47 C51 C50 -1.7(9) . . . . ?
N2 C48 C49 C50 0.1(10) . . . . ?
C1 C10 C11 C12 179.6(6) . . . . ?
C1 C10 C15 C14 -179.7(5) . . . . ?
C31 C32 C33 O6 7.4(8) . . . . ?
C31 C32 C33 C34 -171.8(5) . . . . ?
C31 C40 C41 C42 178.3(6) . . . . ?
C31 C40 C45 C44 -177.0(6) . . . . ?
C35 C34 C33 O6 -154.6(5) . . . . ?
C35 C34 C33 C32 24.7(7) . . . . ?
C35 C34 C39 C38 -2.6(9) . . . . ?
C35 C36 C37 C38 -0.9(10) . . . . ?
C16 C25 C26 C27 -178.8(5) . . . . ?
C16 C25 C30 C29 179.3(6) . . . . ?
C34 C35 C36 C37 0.4(9) . . . . ?
C34 C39 C38 C37 2.1(11) . . . . ?
C52 N1 C46 C47 -178.6(5) . . . . ?
C32 C31 C40 C41 156.3(6) . . . . ?
C32 C31 C40 C45 -26.4(8) . . . . ?
C33 C34 C39 C38 -179.7(6) . . . . ?
C10 C1 C2 C3 178.2(5) . . . . ?
C10 C11 C12 C13 0.4(11) . . . . ?
C10 C15 C14 C13 -0.3(10) . . . . ?
C47 N2 C48 C49 -0.6(8) . . . . ?
C47 C51 C50 C49 1.2(11) . . . . ?
C18 C19 C20 C21 174.2(5) . . . . ?
C18 C19 C24 C23 -175.8(6) . . . . ?
C3 C4 C5 C6 178.2(6) . . . . ?
C3 C4 C9 C8 -177.0(6) . . . . ?
C17 C16 C25 C26 146.5(5) . . . . ?
C17 C16 C25 C30 -33.7(7) . . . . ?
C17 C18 C19 C20 22.8(8) . . . . ?
C17 C18 C19 C24 -162.0(5) . . . . ?
C46 N1 C52 C52 -90.7(7) . . . 2_566 ?
C46 C47 C51 C50 178.6(6) . . . . ?
C4 C3 C2 C1 171.1(5) . . . . ?
C4 C5 C6 C7 -1.2(11) . . . . ?
C4 C9 C8 C7 -0.9(13) . . . . ?
C40 C31 C32 C33 171.0(5) . . . . ?
C40 C41 C42 C43 -2.0(12) . . . . ?
C40 C45 C44 C43 -0.4(11) . . . . ?
C48 N2 C47 C46 -178.9(5) . . . . ?
C48 N2 C47 C51 1.4(8) . . . . ?
C48 C49 C50 C51 -0.4(11) . . . . ?
C2 C1 C10 C11 28.6(8) . . . . ?
C2 C1 C10 C15 -150.8(5) . . . . ?
C2 C3 C4 C5 165.4(5) . . . . ?
C2 C3 C4 C9 -17.2(8) . . . . ?
C25 C16 C17 C18 174.2(5) . . . . ?
C25 C26 C27 C28 -0.2(10) . . . . ?
C25 C30 C29 C28 -0.8(11) . . . . ?
C19 C18 C17 C16 -169.6(5) . . . . ?
C19 C20 C21 C22 1.3(11) . . . . ?
C19 C24 C23 C22 1.5(11) . . . . ?
C5 C4 C9 C8 0.4(10) . . . . ?
C5 C6 C7 C8 0.7(12) . . . . ?
C51 C47 C46 N1 -171.4(6) . . . . ?
C36 C35 C34 C33 178.4(5) . . . . ?
C36 C35 C34 C39 1.3(8) . . . . ?
C36 C37 C38 C39 -0.4(11) . . . . ?
C11 C10 C15 C14 0.9(9) . . . . ?
C39 C34 C33 O6 22.4(7) . . . . ?
C39 C34 C33 C32 -158.3(5) . . . . ?
C41 C40 C45 C44 0.3(9) . . . . ?
C26 C25 C30 C29 -0.8(9) . . . . ?
C26 C27 C28 C29 -1.4(11) . . . . ?
C45 C40 C41 C42 1.0(10) . . . . ?
C45 C44 C43 C42 -0.6(13) . . . . ?
C15 C10 C11 C12 -1.0(9) . . . . ?
C20 C19 C24 C23 -0.4(10) . . . . ?
C24 C19 C20 C21 -0.9(9) . . . . ?
C30 C25 C26 C27 1.3(8) . . . . ?
C30 C29 C28 C27 1.9(12) . . . . ?
C12 C13 C14 C15 -0.4(11) . . . . ?
C6 C7 C8 C9 0.3(13) . . . . ?
C44 C43 C42 C41 1.9(13) . . . . ?
C9 C4 C5 C6 0.6(9) . . . . ?
C21 C22 C23 C24 -1.2(12) . . . . ?
C14 C13 C12 C11 0.3(11) . . . . ?
C23 C22 C21 C20 -0.2(12) . . . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1009500'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_audit_creation_date             2016-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C104 H80 Eu2 N4 O12, 2(O)'
_chemical_formula_sum            'C104 H80 Eu2 N4 O14'
_chemical_formula_weight         1913.64
_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 0.0030 0.0020 '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'
Eu Eu -0.1580 3.6680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.2476(4)
_cell_length_b                   13.6218(4)
_cell_length_c                   14.1692(5)
_cell_angle_alpha                85.747(2)
_cell_angle_beta                 88.605(3)
_cell_angle_gamma                63.083(3)
_cell_volume                     2273.51(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6457
_cell_measurement_theta_min      3.0725
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17619
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.08
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   38.00  101.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5830  178.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   55.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5830  -99.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   23.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -99.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega -110.00  -63.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768 -178.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega -102.00    8.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -77.0000 -150.0000 110

#__ type_ start__ end____ width___ exp.time_
  6 omega  -65.00  -40.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   34.0000   79.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -77.00   51.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768    6.0000  173.0000 128
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0018816000
_diffrn_orient_matrix_UB_12      0.0258664000
_diffrn_orient_matrix_UB_13      0.0420999000
_diffrn_orient_matrix_UB_21      0.0544800000
_diffrn_orient_matrix_UB_22      -0.0040837000
_diffrn_orient_matrix_UB_23      -0.0097778000
_diffrn_orient_matrix_UB_31      -0.0251874000
_diffrn_orient_matrix_UB_32      0.0523614000
_diffrn_orient_matrix_UB_33      -0.0255355000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8005
_reflns_number_total             9296
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.113
_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)+(0.0641P)²+0.9361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1149
_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
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Eu1 Eu 0.254764(16) 0.352144(14) 0.333610(14) 0.03800(8) Uani 1 d . . .
O1 O 0.4066(2) 0.3586(2) 0.2485(2) 0.0481(7) Uani 1 d . . .
O2 O 0.2046(2) 0.5408(2) 0.2952(2) 0.0488(7) Uani 1 d . . .
O3 O 0.0880(3) 0.3330(3) 0.3385(2) 0.0519(7) Uani 1 d . . .
O4 O 0.1854(3) 0.3771(2) 0.1769(2) 0.0516(7) Uani 1 d . . .
O5 O 0.3454(3) 0.1747(2) 0.2822(2) 0.0535(7) Uani 1 d . . .
O6 O 0.2947(3) 0.2245(2) 0.4669(2) 0.0540(8) Uani 1 d . . .
N1 N 0.1464(3) 0.4771(3) 0.4696(2) 0.0414(7) Uani 1 d . . .
N2 N 0.3778(3) 0.3868(3) 0.4611(3) 0.0423(8) Uani 1 d . . .
C1 C 0.4216(3) 0.4325(3) 0.2001(3) 0.0421(9) Uani 1 d . . .
C2 C 0.3506(4) 0.5458(3) 0.2004(3) 0.0473(10) Uani 1 d . . .
H2 H 0.3720 0.5929 0.1641 0.057 Uiso 1 calc . . R
C3 C 0.2502(3) 0.5939(3) 0.2508(3) 0.0414(9) Uani 1 d . . .
C4 C 0.1888(4) 0.7182(3) 0.2549(3) 0.0460(9) Uani 1 d . . .
C5 C 0.0779(4) 0.7681(4) 0.2864(4) 0.0597(12) Uani 1 d . . .
H5 H 0.0415 0.7249 0.3032 0.072 Uiso 1 calc . . R
C6 C 0.0211(5) 0.8803(4) 0.2930(5) 0.0733(15) Uani 1 d . . .
H6 H -0.0536 0.9124 0.3130 0.088 Uiso 1 calc . . R
C7 C 0.0737(5) 0.9452(4) 0.2704(5) 0.0813(18) Uani 1 d . . .
H7 H 0.0353 1.0210 0.2759 0.098 Uiso 1 calc . . R
C8 C 0.1847(5) 0.8970(4) 0.2394(6) 0.088(2) Uani 1 d . . .
H8 H 0.2215 0.9402 0.2245 0.106 Uiso 1 calc . . R
C9 C 0.2397(5) 0.7858(4) 0.2308(5) 0.0716(16) Uani 1 d . . .
H9 H 0.3133 0.7546 0.2081 0.086 Uiso 1 calc . . R
C10 C 0.5245(4) 0.3919(4) 0.1392(3) 0.0466(9) Uani 1 d . . .
C11 C 0.5811(4) 0.4541(5) 0.1137(4) 0.0638(13) Uani 1 d . . .
H11 H 0.5544 0.5248 0.1342 0.077 Uiso 1 calc . . R
C12 C 0.6770(5) 0.4117(6) 0.0580(4) 0.0757(16) Uani 1 d . . .
H12 H 0.7150 0.4537 0.0425 0.091 Uiso 1 calc . . R
C13 C 0.7159(5) 0.3094(6) 0.0260(4) 0.0772(17) Uani 1 d . . .
H13 H 0.7795 0.2819 -0.0122 0.093 Uiso 1 calc . . R
C14 C 0.6604(5) 0.2463(5) 0.0504(4) 0.0790(16) Uani 1 d . . .
H14 H 0.6866 0.1762 0.0289 0.095 Uiso 1 calc . . R
C15 C 0.5651(4) 0.2883(4) 0.1074(3) 0.0582(12) Uani 1 d . . .
H15 H 0.5284 0.2454 0.1241 0.070 Uiso 1 calc . . R
C16 C 0.0439(3) 0.2965(3) 0.2804(3) 0.0462(10) Uani 1 d . . .
C17 C 0.0619(4) 0.2956(4) 0.1836(3) 0.0541(11) Uani 1 d . . .
H17 H 0.0301 0.2617 0.1481 0.065 Uiso 1 calc . . R
C18 C 0.1251(4) 0.3426(3) 0.1358(3) 0.0488(10) Uani 1 d . . .
C19 C 0.1218(4) 0.3561(3) 0.0297(3) 0.0533(11) Uani 1 d . . .
C20 C 0.0335(5) 0.3586(4) -0.0230(4) 0.0709(15) Uani 1 d . . .
H20 H -0.0227 0.3451 0.0069 0.085 Uiso 1 calc . . R
C21 C 0.0293(7) 0.3816(5) -0.1206(5) 0.088(2) Uani 1 d . . .
H21 H -0.0307 0.3843 -0.1554 0.105 Uiso 1 calc . . R
C22 C 0.1102(7) 0.3997(5) -0.1652(4) 0.092(2) Uani 1 d . . .
H22 H 0.1062 0.4146 -0.2305 0.111 Uiso 1 calc . . R
C23 C 0.1994(7) 0.3962(6) -0.1146(5) 0.094(2) Uani 1 d . . .
H23 H 0.2559 0.4083 -0.1456 0.113 Uiso 1 calc . . R
C24 C 0.2042(5) 0.3748(5) -0.0178(4) 0.0745(15) Uani 1 d . . .
H24 H 0.2644 0.3728 0.0162 0.089 Uiso 1 calc . . R
C25 C -0.0343(4) 0.2525(3) 0.3216(3) 0.0492(10) Uani 1 d . . .
C26 C -0.0130(4) 0.2001(4) 0.4127(4) 0.0598(12) Uani 1 d . . .
H26 H 0.0483 0.1940 0.4477 0.072 Uiso 1 calc . . R
C27 C -0.0834(6) 0.1575(5) 0.4505(5) 0.0763(16) Uani 1 d . . .
H27 H -0.0685 0.1222 0.5110 0.092 Uiso 1 calc . . R
C28 C -0.1759(5) 0.1669(5) 0.3995(5) 0.0818(18) Uani 1 d . . .
H28 H -0.2226 0.1377 0.4255 0.098 Uiso 1 calc . . R
C29 C -0.1979(5) 0.2194(5) 0.3104(5) 0.0810(18) Uani 1 d . . .
H29 H -0.2598 0.2259 0.2760 0.097 Uiso 1 calc . . R
C30 C -0.1287(4) 0.2625(4) 0.2718(4) 0.0645(13) Uani 1 d . . .
H30 H -0.1450 0.2988 0.2117 0.077 Uiso 1 calc . . R
C31 C 0.3633(3) 0.0790(3) 0.3140(3) 0.0448(9) Uani 1 d . . .
C32 C 0.3453(4) 0.0518(3) 0.4065(3) 0.0493(10) Uani 1 d . . .
H32 H 0.3530 -0.0189 0.4216 0.059 Uiso 1 calc . . R
C33 C 0.3163(3) 0.1238(3) 0.4786(3) 0.0430(9) Uani 1 d . . .
C34 C 0.3130(3) 0.0818(3) 0.5796(3) 0.0459(9) Uani 1 d . . .
C35 C 0.3754(4) -0.0290(4) 0.6101(4) 0.0523(11) Uani 1 d . . .
H35 H 0.4197 -0.0797 0.5674 0.063 Uiso 1 calc . . R
C36 C 0.3719(4) -0.0639(4) 0.7037(4) 0.0611(12) Uani 1 d . . .
H36 H 0.4138 -0.1380 0.7234 0.073 Uiso 1 calc . . R
C37 C 0.3074(5) 0.0097(5) 0.7677(4) 0.0688(14) Uani 1 d . . .
H37 H 0.3050 -0.0147 0.8304 0.083 Uiso 1 calc . . R
C38 C 0.2460(5) 0.1199(5) 0.7388(4) 0.0721(15) Uani 1 d . . .
H38 H 0.2022 0.1701 0.7820 0.086 Uiso 1 calc . . R
C39 C 0.2496(4) 0.1555(4) 0.6461(4) 0.0599(13) Uani 1 d . . .
H39 H 0.2090 0.2301 0.6274 0.072 Uiso 1 calc . . R
C40 C 0.4077(4) -0.0075(4) 0.2443(3) 0.0509(10) Uani 1 d . . .
C41 C 0.4740(4) -0.1181(4) 0.2716(4) 0.0628(13) Uani 1 d . . .
H41 H 0.4889 -0.1401 0.3355 0.075 Uiso 1 calc . . R
C42 C 0.5184(6) -0.1961(5) 0.2056(5) 0.0832(18) Uani 1 d . . .
H42 H 0.5628 -0.2700 0.2249 0.100 Uiso 1 calc . . R
C43 C 0.4964(6) -0.1637(6) 0.1115(5) 0.092(2) Uani 1 d . . .
H43 H 0.5266 -0.2158 0.0666 0.111 Uiso 1 calc . . R
C44 C 0.4295(7) -0.0538(6) 0.0825(5) 0.092(2) Uani 1 d . . .
H44 H 0.4130 -0.0320 0.0187 0.110 Uiso 1 calc . . R
C45 C 0.3879(5) 0.0226(5) 0.1495(4) 0.0712(14) Uani 1 d . . .
H45 H 0.3453 0.0967 0.1300 0.085 Uiso 1 calc . . R
C46 C 0.1998(4) 0.4990(4) 0.5307(3) 0.0495(10) Uani 1 d . . .
H46 H 0.1594 0.5497 0.5747 0.059 Uiso 1 calc . . R
C47 C 0.3239(4) 0.4463(3) 0.5340(3) 0.0463(9) Uani 1 d . . .
C48 C 0.4905(4) 0.3385(4) 0.4629(4) 0.0555(11) Uani 1 d . . .
H48 H 0.5292 0.2972 0.4127 0.067 Uiso 1 calc . . R
C49 C 0.5527(4) 0.3472(5) 0.5362(5) 0.0705(15) Uani 1 d . . .
H49 H 0.6314 0.3110 0.5356 0.085 Uiso 1 calc . . R
C50 C 0.4974(5) 0.4093(5) 0.6091(4) 0.0748(16) Uani 1 d . . .
H50 H 0.5377 0.4170 0.6585 0.090 Uiso 1 calc . . R
C51 C 0.3813(5) 0.4604(5) 0.6086(4) 0.0656(13) Uani 1 d . . .
H51 H 0.3416 0.5037 0.6574 0.079 Uiso 1 calc . . R
C52 C 0.0219(3) 0.5358(3) 0.4716(3) 0.0481(10) Uani 1 d . . .
H52A H -0.0084 0.5516 0.4076 0.058 Uiso 1 calc . . R
H52B H -0.0023 0.6053 0.5004 0.058 Uiso 1 calc . . R
O7 O 0.0563(7) 0.0665(5) -0.0072(5) 0.162(3) Uani 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
Eu1 O1 2.353(3) . ?
Eu1 O2 2.367(3) . ?
Eu1 O3 2.337(3) . ?
Eu1 O4 2.365(3) . ?
Eu1 O5 2.325(3) . ?
Eu1 O6 2.366(3) . ?
Eu1 N1 2.609(3) . ?
Eu1 N2 2.667(3) . ?
O1 C1 1.263(5) . ?
O2 C3 1.263(5) . ?
O3 C16 1.270(5) . ?
O4 C18 1.264(5) . ?
O5 C31 1.264(5) . ?
O6 C33 1.267(5) . ?
N1 C46 1.265(5) . ?
N1 C52 1.472(5) . ?
N2 C47 1.341(5) . ?
N2 C48 1.332(5) . ?
C1 C2 1.398(6) . ?
C1 C10 1.497(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(6) . ?
C3 C4 1.516(6) . ?
C4 C5 1.389(6) . ?
C4 C9 1.387(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(6) . ?
C10 C15 1.372(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(7) . ?
C16 C25 1.502(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(7) . ?
C18 C19 1.500(6) . ?
C19 C20 1.388(7) . ?
C19 C24 1.380(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.339(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(7) . ?
C25 C30 1.398(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(6) . ?
C31 C40 1.492(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(6) . ?
C33 C34 1.508(6) . ?
C34 C35 1.392(6) . ?
C34 C39 1.393(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.373(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.386(7) . ?
C40 C45 1.371(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.374(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.466(6) . ?
C47 C51 1.390(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.360(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.371(7) . ?
C51 H51 0.9300 . ?
C52 C52 1.520(8) 2_566 ?
C52 H52A 0.9700 . ?
C52 H52B 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
O1 Eu1 O2 73.12(10) . . ?
O1 Eu1 O4 79.59(11) . . ?
O1 Eu1 O6 118.82(11) . . ?
O1 Eu1 N1 125.61(10) . . ?
O1 Eu1 N2 74.79(11) . . ?
O2 Eu1 N1 67.31(10) . . ?
O2 Eu1 N2 79.27(10) . . ?
O3 Eu1 O1 150.42(11) . . ?
O3 Eu1 O2 107.67(11) . . ?
O3 Eu1 O4 71.88(11) . . ?
O3 Eu1 O6 80.16(12) . . ?
O3 Eu1 N1 78.71(10) . . ?
O3 Eu1 N2 134.79(11) . . ?
O4 Eu1 O2 78.33(11) . . ?
O4 Eu1 O6 138.68(10) . . ?
O4 Eu1 N1 124.60(11) . . ?
O4 Eu1 N2 149.87(10) . . ?
O5 Eu1 O1 78.73(10) . . ?
O5 Eu1 O2 145.48(11) . . ?
O5 Eu1 O3 87.39(11) . . ?
O5 Eu1 O4 77.27(11) . . ?
O5 Eu1 O6 71.55(11) . . ?
O5 Eu1 N1 147.19(11) . . ?
O5 Eu1 N2 112.29(11) . . ?
O6 Eu1 O2 140.40(11) . . ?
O6 Eu1 N1 76.84(10) . . ?
O6 Eu1 N2 69.45(11) . . ?
N1 Eu1 N2 62.62(10) . . ?
C1 O1 Eu1 135.1(3) . . ?
C3 O2 Eu1 135.7(3) . . ?
C16 O3 Eu1 132.0(3) . . ?
C18 O4 Eu1 133.5(3) . . ?
C31 O5 Eu1 136.7(3) . . ?
C33 O6 Eu1 134.4(3) . . ?
C46 N1 Eu1 120.3(3) . . ?
C46 N1 C52 117.2(4) . . ?
C52 N1 Eu1 122.0(3) . . ?
C47 N2 Eu1 118.1(3) . . ?
C48 N2 Eu1 123.9(3) . . ?
C48 N2 C47 117.5(4) . . ?
O1 C1 C2 125.0(4) . . ?
O1 C1 C10 115.5(4) . . ?
C2 C1 C10 119.5(4) . . ?
C1 C2 H2 117.4 . . ?
C3 C2 C1 125.2(4) . . ?
C3 C2 H2 117.4 . . ?
O2 C3 C2 124.5(4) . . ?
O2 C3 C4 115.7(4) . . ?
C2 C3 C4 119.8(4) . . ?
C5 C4 C3 119.7(4) . . ?
C9 C4 C3 122.8(4) . . ?
C9 C4 C5 117.5(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 H9 119.1 . . ?
C8 C9 C4 121.8(5) . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C1 123.1(4) . . ?
C15 C10 C1 118.5(4) . . ?
C15 C10 C11 118.4(4) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 121.0(5) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O3 C16 C17 125.0(4) . . ?
O3 C16 C25 116.2(4) . . ?
C17 C16 C25 118.8(4) . . ?
C16 C17 H17 118.0 . . ?
C16 C17 C18 124.1(4) . . ?
C18 C17 H17 118.0 . . ?
O4 C18 C17 123.9(4) . . ?
O4 C18 C19 116.4(4) . . ?
C17 C18 C19 119.7(4) . . ?
C20 C19 C18 122.3(5) . . ?
C24 C19 C18 119.5(5) . . ?
C24 C19 C20 118.0(5) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(6) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(7) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C16 119.4(4) . . ?
C30 C25 C16 122.1(5) . . ?
C30 C25 C26 118.6(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(6) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(5) . . ?
C29 C30 H30 119.5 . . ?
O5 C31 C32 124.3(4) . . ?
O5 C31 C40 115.6(4) . . ?
C32 C31 C40 120.1(4) . . ?
C31 C32 H32 118.0 . . ?
C31 C32 C33 124.0(4) . . ?
C33 C32 H32 118.0 . . ?
O6 C33 C32 124.7(4) . . ?
O6 C33 C34 115.4(4) . . ?
C32 C33 C34 119.8(4) . . ?
C35 C34 C33 122.0(4) . . ?
C35 C34 C39 118.2(4) . . ?
C39 C34 C33 119.8(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(5) . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C31 122.2(5) . . ?
C45 C40 C31 119.6(4) . . ?
C45 C40 C41 118.1(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(6) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(6) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.0(7) . . ?
C45 C44 H44 120.5 . . ?
C40 C45 C44 121.8(6) . . ?
C40 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
N1 C46 H46 119.2 . . ?
N1 C46 C47 121.6(4) . . ?
C47 C46 H46 119.2 . . ?
N2 C47 C46 116.7(4) . . ?
N2 C47 C51 122.4(4) . . ?
C51 C47 C46 120.8(4) . . ?
N2 C48 H48 118.6 . . ?
N2 C48 C49 122.8(5) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.3(5) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 118.9(5) . . ?
C51 C50 H50 120.5 . . ?
C47 C51 H51 120.5 . . ?
C50 C51 C47 119.0(5) . . ?
C50 C51 H51 120.5 . . ?
N1 C52 C52 109.0(4) . 2_566 ?
N1 C52 H52A 109.9 . . ?
N1 C52 H52B 109.9 . . ?
C52 C52 H52A 109.9 2_566 . ?
C52 C52 H52B 109.9 2_566 . ?
H52A C52 H52B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 C2 14.6(7) . . . . ?
Eu1 O1 C1 C10 -165.7(3) . . . . ?
Eu1 O2 C3 C2 6.6(6) . . . . ?
Eu1 O2 C3 C4 -173.0(3) . . . . ?
Eu1 O3 C16 C17 -25.5(7) . . . . ?
Eu1 O3 C16 C25 155.1(3) . . . . ?
Eu1 O4 C18 C17 14.7(6) . . . . ?
Eu1 O4 C18 C19 -166.3(3) . . . . ?
Eu1 O5 C31 C32 -12.3(7) . . . . ?
Eu1 O5 C31 C40 168.2(3) . . . . ?
Eu1 O6 C33 C32 14.2(7) . . . . ?
Eu1 O6 C33 C34 -167.9(3) . . . . ?
Eu1 N1 C46 C47 -6.7(6) . . . . ?
Eu1 N1 C52 C52 92.4(5) . . . 2_566 ?
Eu1 N2 C47 C46 -7.4(5) . . . . ?
Eu1 N2 C47 C51 173.9(4) . . . . ?
Eu1 N2 C48 C49 -171.9(4) . . . . ?
O1 Eu1 O2 C3 0.8(4) . . . . ?
O1 Eu1 O3 C16 16.1(5) . . . . ?
O1 Eu1 O4 C18 145.0(4) . . . . ?
O1 Eu1 O5 C31 145.5(4) . . . . ?
O1 Eu1 O6 C33 -85.5(4) . . . . ?
O1 Eu1 N1 C46 -40.8(4) . . . . ?
O1 Eu1 N1 C52 131.1(3) . . . . ?
O1 Eu1 N2 C47 148.3(3) . . . . ?
O1 Eu1 N2 C48 -39.5(3) . . . . ?
O1 C1 C2 C3 -3.0(7) . . . . ?
O1 C1 C10 C11 -152.0(4) . . . . ?
O1 C1 C10 C15 27.7(6) . . . . ?
O2 Eu1 O1 C1 -11.5(4) . . . . ?
O2 Eu1 O3 C16 102.9(4) . . . . ?
O2 Eu1 O4 C18 -140.2(4) . . . . ?
O2 Eu1 O5 C31 -178.8(4) . . . . ?
O2 Eu1 O6 C33 176.1(3) . . . . ?
O2 Eu1 N1 C46 -87.5(3) . . . . ?
O2 Eu1 N1 C52 84.5(3) . . . . ?
O2 Eu1 N2 C47 73.1(3) . . . . ?
O2 Eu1 N2 C48 -114.8(3) . . . . ?
O2 C3 C4 C5 -14.5(6) . . . . ?
O2 C3 C4 C9 163.7(5) . . . . ?
O3 Eu1 O1 C1 84.7(4) . . . . ?
O3 Eu1 O2 C3 -148.2(4) . . . . ?
O3 Eu1 O4 C18 -27.1(4) . . . . ?
O3 Eu1 O5 C31 -60.8(4) . . . . ?
O3 Eu1 O6 C33 70.2(4) . . . . ?
O3 Eu1 N1 C46 157.8(3) . . . . ?
O3 Eu1 N1 C52 -30.3(3) . . . . ?
O3 Eu1 N2 C47 -31.2(4) . . . . ?
O3 Eu1 N2 C48 140.9(3) . . . . ?
O3 C16 C17 C18 -5.0(7) . . . . ?
O3 C16 C25 C26 -33.2(6) . . . . ?
O3 C16 C25 C30 146.5(4) . . . . ?
O4 Eu1 O1 C1 69.3(4) . . . . ?
O4 Eu1 O2 C3 -81.7(4) . . . . ?
O4 Eu1 O3 C16 32.0(4) . . . . ?
O4 Eu1 O5 C31 -132.8(4) . . . . ?
O4 Eu1 O6 C33 22.7(5) . . . . ?
O4 Eu1 N1 C46 -143.8(3) . . . . ?
O4 Eu1 N1 C52 28.2(3) . . . . ?
O4 Eu1 N2 C47 115.6(3) . . . . ?
O4 Eu1 N2 C48 -72.2(4) . . . . ?
O4 C18 C19 C20 -157.3(4) . . . . ?
O4 C18 C19 C24 17.8(6) . . . . ?
O5 Eu1 O1 C1 148.3(4) . . . . ?
O5 Eu1 O2 C3 -35.9(5) . . . . ?
O5 Eu1 O3 C16 -45.4(4) . . . . ?
O5 Eu1 O4 C18 64.4(4) . . . . ?
O5 Eu1 O6 C33 -20.3(4) . . . . ?
O5 Eu1 N1 C46 91.1(4) . . . . ?
O5 Eu1 N1 C52 -97.0(3) . . . . ?
O5 Eu1 N2 C47 -141.0(3) . . . . ?
O5 Eu1 N2 C48 31.2(4) . . . . ?
O5 C31 C32 C33 -6.9(7) . . . . ?
O5 C31 C40 C41 152.6(4) . . . . ?
O5 C31 C40 C45 -24.0(6) . . . . ?
O6 Eu1 O1 C1 -150.3(4) . . . . ?
O6 Eu1 O2 C3 115.9(4) . . . . ?
O6 Eu1 O3 C16 -117.2(4) . . . . ?
O6 Eu1 O4 C18 22.8(5) . . . . ?
O6 Eu1 O5 C31 19.7(4) . . . . ?
O6 Eu1 N1 C46 75.4(3) . . . . ?
O6 Eu1 N1 C52 -112.7(3) . . . . ?
O6 Eu1 N2 C47 -82.2(3) . . . . ?
O6 Eu1 N2 C48 89.9(3) . . . . ?
O6 C33 C34 C35 -153.7(4) . . . . ?
O6 C33 C34 C39 23.7(6) . . . . ?
N1 Eu1 O1 C1 -56.0(4) . . . . ?
N1 Eu1 O2 C3 142.7(4) . . . . ?
N1 Eu1 O3 C16 164.4(4) . . . . ?
N1 Eu1 O4 C18 -88.6(4) . . . . ?
N1 Eu1 O5 C31 3.6(5) . . . . ?
N1 Eu1 O6 C33 150.8(4) . . . . ?
N1 Eu1 N2 C47 3.2(3) . . . . ?
N1 Eu1 N2 C48 175.3(4) . . . . ?
N1 C46 C47 N2 9.6(6) . . . . ?
N1 C46 C47 C51 -171.7(5) . . . . ?
N2 Eu1 O1 C1 -94.7(4) . . . . ?
N2 Eu1 O2 C3 78.0(4) . . . . ?
N2 Eu1 O3 C16 -164.8(3) . . . . ?
N2 Eu1 O4 C18 177.0(3) . . . . ?
N2 Eu1 O5 C31 77.2(4) . . . . ?
N2 Eu1 O6 C33 -143.8(4) . . . . ?
N2 Eu1 N1 C46 1.9(3) . . . . ?
N2 Eu1 N1 C52 173.9(3) . . . . ?
N2 C47 C51 C50 -1.7(8) . . . . ?
N2 C48 C49 C50 -1.4(8) . . . . ?
C1 C2 C3 O2 -7.4(7) . . . . ?
C1 C2 C3 C4 172.2(4) . . . . ?
C1 C10 C11 C12 179.2(5) . . . . ?
C1 C10 C15 C14 179.9(5) . . . . ?
C2 C1 C10 C11 27.8(6) . . . . ?
C2 C1 C10 C15 -152.6(4) . . . . ?
C2 C3 C4 C5 165.8(4) . . . . ?
C2 C3 C4 C9 -16.0(7) . . . . ?
C3 C4 C5 C6 178.4(5) . . . . ?
C3 C4 C9 C8 -176.8(6) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C5 C4 C9 C8 1.5(9) . . . . ?
C5 C6 C7 C8 0.9(10) . . . . ?
C6 C7 C8 C9 0.7(11) . . . . ?
C7 C8 C9 C4 -1.9(11) . . . . ?
C9 C4 C5 C6 0.1(8) . . . . ?
C10 C1 C2 C3 177.3(4) . . . . ?
C10 C11 C12 C13 1.2(9) . . . . ?
C11 C10 C15 C14 -0.4(7) . . . . ?
C11 C12 C13 C14 -1.0(9) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C13 C14 C15 C10 0.6(8) . . . . ?
C15 C10 C11 C12 -0.5(8) . . . . ?
C16 C17 C18 O4 10.3(7) . . . . ?
C16 C17 C18 C19 -168.6(4) . . . . ?
C16 C25 C26 C27 -178.8(5) . . . . ?
C16 C25 C30 C29 178.6(5) . . . . ?
C17 C16 C25 C26 147.3(5) . . . . ?
C17 C16 C25 C30 -32.9(6) . . . . ?
C17 C18 C19 C20 21.7(6) . . . . ?
C17 C18 C19 C24 -163.2(5) . . . . ?
C18 C19 C20 C21 174.0(5) . . . . ?
C18 C19 C24 C23 -174.8(5) . . . . ?
C19 C20 C21 C22 1.0(9) . . . . ?
C20 C19 C24 C23 0.5(8) . . . . ?
C20 C21 C22 C23 -0.2(10) . . . . ?
C21 C22 C23 C24 -0.4(10) . . . . ?
C22 C23 C24 C19 0.3(10) . . . . ?
C24 C19 C20 C21 -1.1(8) . . . . ?
C25 C16 C17 C18 174.4(4) . . . . ?
C25 C26 C27 C28 -0.6(9) . . . . ?
C26 C25 C30 C29 -1.6(8) . . . . ?
C26 C27 C28 C29 -0.2(10) . . . . ?
C27 C28 C29 C30 0.1(10) . . . . ?
C28 C29 C30 C25 0.9(9) . . . . ?
C30 C25 C26 C27 1.4(7) . . . . ?
C31 C32 C33 O6 5.6(7) . . . . ?
C31 C32 C33 C34 -172.2(4) . . . . ?
C31 C40 C41 C42 -177.1(5) . . . . ?
C31 C40 C45 C44 178.4(5) . . . . ?
C32 C31 C40 C41 -26.9(6) . . . . ?
C32 C31 C40 C45 156.5(5) . . . . ?
C32 C33 C34 C35 24.2(6) . . . . ?
C32 C33 C34 C39 -158.4(4) . . . . ?
C33 C34 C35 C36 178.7(4) . . . . ?
C33 C34 C39 C38 -179.3(5) . . . . ?
C34 C35 C36 C37 -0.1(7) . . . . ?
C35 C34 C39 C38 -1.8(8) . . . . ?
C35 C36 C37 C38 -0.6(8) . . . . ?
C36 C37 C38 C39 0.1(9) . . . . ?
C37 C38 C39 C34 1.1(9) . . . . ?
C39 C34 C35 C36 1.3(7) . . . . ?
C40 C31 C32 C33 172.5(4) . . . . ?
C40 C41 C42 C43 -0.1(9) . . . . ?
C41 C40 C45 C44 1.7(8) . . . . ?
C41 C42 C43 C44 -0.5(11) . . . . ?
C42 C43 C44 C45 1.6(11) . . . . ?
C43 C44 C45 C40 -2.2(10) . . . . ?
C45 C40 C41 C42 -0.5(8) . . . . ?
C46 N1 C52 C52 -95.4(6) . . . 2_566 ?
C46 C47 C51 C50 179.7(5) . . . . ?
C47 N2 C48 C49 0.3(7) . . . . ?
C48 N2 C47 C46 179.9(4) . . . . ?
C48 N2 C47 C51 1.3(6) . . . . ?
C48 C49 C50 C51 0.9(9) . . . . ?
C49 C50 C51 C47 0.5(9) . . . . ?
C52 N1 C46 C47 -179.1(4) . . . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1009557'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_audit_creation_date             2016-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C104 H80 N4 O12 Sm2, 2(O)'
_chemical_formula_sum            'C104 H80 N4 O14 Sm2'
_chemical_formula_weight         1910.44
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1640 3.4420 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.2798(5)
_cell_length_b                   13.6291(5)
_cell_length_c                   14.1655(4)
_cell_angle_alpha                85.823(3)
_cell_angle_beta                 88.506(3)
_cell_angle_gamma                63.048(4)
_cell_volume                     2279.23(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4794
_cell_measurement_theta_min      3.1739
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16827
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.18
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   99.00   1.0000   19.6600
omega____ theta____ kappa____ phi______ frames
    -       23.1312   77.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   27.00   1.0000   19.6600
omega____ theta____ kappa____ phi______ frames
    -      -24.3030   19.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -97.00    5.00   1.0000   19.6600
omega____ theta____ kappa____ phi______ frames
    -      -24.3030  -57.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega -109.00  -36.00   1.0000   19.6600
omega____ theta____ kappa____ phi______ frames
    -      -24.3030  178.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega  -78.00   11.00   1.0000   19.6600
omega____ theta____ kappa____ phi______ frames
    -      -24.3030  111.0000   68.0000 89
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0337721000
_diffrn_orient_matrix_UB_12      -0.0179011000
_diffrn_orient_matrix_UB_13      0.0416928000
_diffrn_orient_matrix_UB_21      -0.0329418000
_diffrn_orient_matrix_UB_22      0.0520708000
_diffrn_orient_matrix_UB_23      0.0184677000
_diffrn_orient_matrix_UB_31      -0.0369444000
_diffrn_orient_matrix_UB_32      -0.0198237000
_diffrn_orient_matrix_UB_33      0.0210104000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7994
_reflns_number_total             9308
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0652P)²+0.6706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1272
_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
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Sm1 Sm 0.744896(18) 0.648654(17) 0.666840(14) 0.03749(9) Uani 1 d . . .
O1 O 0.5927(3) 0.6415(3) 0.7521(2) 0.0461(7) Uani 1 d . . .
O2 O 0.7950(3) 0.4591(3) 0.7055(2) 0.0479(7) Uani 1 d . . .
O3 O 0.9121(3) 0.6682(3) 0.6618(2) 0.0504(8) Uani 1 d . . .
O4 O 0.8146(3) 0.6246(3) 0.8240(2) 0.0521(8) Uani 1 d . . .
O5 O 0.7047(3) 0.7771(3) 0.5327(2) 0.0547(8) Uani 1 d . . .
O6 O 0.6542(3) 0.8268(3) 0.7184(2) 0.0513(8) Uani 1 d . . .
N1 N 0.8539(3) 0.5230(3) 0.5297(2) 0.0398(8) Uani 1 d . . .
N2 N 0.6222(3) 0.6134(3) 0.5381(3) 0.0434(8) Uani 1 d . . .
C1 C 0.5783(4) 0.5669(4) 0.8000(3) 0.0409(10) Uani 1 d . . .
C2 C 0.6490(4) 0.4544(4) 0.7998(3) 0.0459(10) Uani 1 d . . .
H2 H 0.6281 0.4074 0.8367 0.055 Uiso 1 calc . . R
C3 C 0.7490(4) 0.4063(4) 0.7488(3) 0.0427(10) Uani 1 d . . .
C4 C 0.8107(4) 0.2821(4) 0.7448(3) 0.0460(11) Uani 1 d . . .
C5 C 0.9217(5) 0.2318(4) 0.7135(4) 0.0590(13) Uani 1 d . . .
H5 H 0.9578 0.2751 0.6965 0.071 Uiso 1 calc . . R
C6 C 0.9789(5) 0.1199(5) 0.7073(5) 0.0733(16) Uani 1 d . . .
H6 H 1.0538 0.0879 0.6877 0.088 Uiso 1 calc . . R
C7 C 0.9267(6) 0.0548(5) 0.7298(5) 0.0812(19) Uani 1 d . . .
H7 H 0.9655 -0.0211 0.7250 0.097 Uiso 1 calc . . R
C8 C 0.8160(6) 0.1029(5) 0.7597(6) 0.089(2) Uani 1 d . . .
H8 H 0.7796 0.0594 0.7744 0.107 Uiso 1 calc . . R
C9 C 0.7593(5) 0.2149(5) 0.7678(5) 0.0719(16) Uani 1 d . . .
H9 H 0.6851 0.2462 0.7892 0.086 Uiso 1 calc . . R
C10 C 0.4751(4) 0.6071(4) 0.8615(3) 0.0468(11) Uani 1 d . . .
C11 C 0.4184(5) 0.5451(5) 0.8863(4) 0.0618(14) Uani 1 d . . .
H11 H 0.4445 0.4748 0.8651 0.074 Uiso 1 calc . . R
C12 C 0.3228(5) 0.5874(6) 0.9428(4) 0.0752(18) Uani 1 d . . .
H12 H 0.2858 0.5448 0.9590 0.090 Uiso 1 calc . . R
C13 C 0.2827(5) 0.6894(6) 0.9745(4) 0.0772(19) Uani 1 d . . .
H13 H 0.2188 0.7168 1.0123 0.093 Uiso 1 calc . . R
C14 C 0.3382(6) 0.7532(6) 0.9499(4) 0.0781(18) Uani 1 d . . .
H14 H 0.3115 0.8236 0.9712 0.094 Uiso 1 calc . . R
C15 C 0.4338(5) 0.7111(5) 0.8934(3) 0.0597(13) Uani 1 d . . .
H15 H 0.4704 0.7541 0.8769 0.072 Uiso 1 calc . . R
C16 C 0.9564(4) 0.7044(4) 0.7199(3) 0.0442(10) Uani 1 d . . .
C17 C 0.9381(5) 0.7044(4) 0.8173(4) 0.0550(12) Uani 1 d . . .
H17 H 0.9703 0.7376 0.8532 0.066 Uiso 1 calc . . R
C18 C 0.8751(4) 0.6583(4) 0.8641(3) 0.0478(11) Uani 1 d . . .
C19 C 0.8797(4) 0.6451(4) 0.9709(3) 0.0523(12) Uani 1 d . . .
C20 C 0.9680(5) 0.6410(5) 1.0227(4) 0.0696(16) Uani 1 d . . .
H20 H 1.0247 0.6532 0.9925 0.084 Uiso 1 calc . . R
C21 C 0.9725(7) 0.6182(6) 1.1213(5) 0.089(2) Uani 1 d . . .
H21 H 1.0322 0.6158 1.1559 0.107 Uiso 1 calc . . R
C22 C 0.8919(8) 0.5998(6) 1.1662(4) 0.093(2) Uani 1 d . . .
H22 H 0.8960 0.5843 1.2314 0.112 Uiso 1 calc . . R
C23 C 0.8032(7) 0.6042(6) 1.1152(4) 0.094(2) Uani 1 d . . .
H23 H 0.7465 0.5927 1.1462 0.113 Uiso 1 calc . . R
C24 C 0.7976(6) 0.6255(5) 1.0185(4) 0.0723(16) Uani 1 d . . .
H24 H 0.7379 0.6267 0.9847 0.087 Uiso 1 calc . . R
C25 C 1.0347(4) 0.7480(4) 0.6785(3) 0.0468(11) Uani 1 d . . .
C26 C 1.0135(5) 0.8002(5) 0.5873(4) 0.0594(13) Uani 1 d . . .
H26 H 0.9520 0.8069 0.5525 0.071 Uiso 1 calc . . R
C27 C 1.0841(6) 0.8415(6) 0.5496(5) 0.0755(17) Uani 1 d . . .
H27 H 1.0703 0.8756 0.4887 0.091 Uiso 1 calc . . R
C28 C 1.1757(6) 0.8331(6) 0.6009(5) 0.0817(19) Uani 1 d . . .
H28 H 1.2216 0.8632 0.5751 0.098 Uiso 1 calc . . R
C29 C 1.1984(5) 0.7809(6) 0.6890(5) 0.0801(19) Uani 1 d . . .
H29 H 1.2607 0.7736 0.7228 0.096 Uiso 1 calc . . R
C30 C 1.1283(5) 0.7385(5) 0.7282(4) 0.0623(14) Uani 1 d . . .
H30 H 1.1441 0.7032 0.7886 0.075 Uiso 1 calc . . R
C31 C 0.6824(4) 0.8781(4) 0.5214(3) 0.0428(10) Uani 1 d . . .
C32 C 0.6538(4) 0.9501(4) 0.5930(3) 0.0480(11) Uani 1 d . . .
H32 H 0.6461 1.0207 0.5778 0.058 Uiso 1 calc . . R
C33 C 0.6359(4) 0.9228(4) 0.6861(3) 0.0441(10) Uani 1 d . . .
C34 C 0.5911(4) 1.0091(4) 0.7560(4) 0.0498(11) Uani 1 d . . .
C35 C 0.5246(5) 1.1203(5) 0.7280(4) 0.0628(14) Uani 1 d . . .
H35 H 0.5097 1.1426 0.6641 0.075 Uiso 1 calc . . R
C36 C 0.4809(6) 1.1974(6) 0.7957(5) 0.0828(19) Uani 1 d . . .
H36 H 0.4363 1.2713 0.7770 0.099 Uiso 1 calc . . R
C37 C 0.5026(7) 1.1658(7) 0.8891(6) 0.095(2) Uani 1 d . . .
H37 H 0.4729 1.2181 0.9340 0.114 Uiso 1 calc . . R
C38 C 0.5677(7) 1.0579(7) 0.9171(5) 0.090(2) Uani 1 d . . .
H38 H 0.5833 1.0367 0.9811 0.108 Uiso 1 calc . . R
C39 C 0.6111(6) 0.9789(5) 0.8504(4) 0.0679(15) Uani 1 d . . .
H39 H 0.6541 0.9050 0.8703 0.081 Uiso 1 calc . . R
C40 C 0.6868(4) 0.9188(4) 0.4196(3) 0.0430(10) Uani 1 d . . .
C41 C 0.6250(4) 1.0291(4) 0.3894(4) 0.0509(11) Uani 1 d . . .
H41 H 0.5814 1.0800 0.4324 0.061 Uiso 1 calc . . R
C42 C 0.6282(5) 1.0637(5) 0.2952(4) 0.0619(14) Uani 1 d . . .
H42 H 0.5860 1.1377 0.2751 0.074 Uiso 1 calc . . R
C43 C 0.6927(5) 0.9902(5) 0.2322(4) 0.0666(15) Uani 1 d . . .
H43 H 0.6952 1.0143 0.1695 0.080 Uiso 1 calc . . R
C44 C 0.7544(6) 0.8803(5) 0.2606(4) 0.0725(17) Uani 1 d . . .
H44 H 0.7988 0.8302 0.2174 0.087 Uiso 1 calc . . R
C45 C 0.7498(4) 0.8453(4) 0.3534(4) 0.0581(13) Uani 1 d . . .
H45 H 0.7899 0.7707 0.3721 0.070 Uiso 1 calc . . R
C46 C 0.8007(4) 0.5003(4) 0.4691(3) 0.0492(11) Uani 1 d . . .
H46 H 0.8414 0.4491 0.4254 0.059 Uiso 1 calc . . R
C47 C 0.6773(4) 0.5520(4) 0.4654(3) 0.0454(10) Uani 1 d . . .
C48 C 0.5106(4) 0.6609(4) 0.5369(4) 0.0541(12) Uani 1 d . . .
H48 H 0.4722 0.7018 0.5874 0.065 Uiso 1 calc . . R
C49 C 0.4479(5) 0.6523(5) 0.4632(5) 0.0715(16) Uani 1 d . . .
H49 H 0.3693 0.6882 0.4640 0.086 Uiso 1 calc . . R
C50 C 0.5039(5) 0.5902(6) 0.3900(4) 0.0748(17) Uani 1 d . . .
H50 H 0.4642 0.5829 0.3401 0.090 Uiso 1 calc . . R
C51 C 0.6195(5) 0.5390(5) 0.3912(4) 0.0649(14) Uani 1 d . . .
H51 H 0.6591 0.4955 0.3424 0.078 Uiso 1 calc . . R
C52 C 0.9781(4) 0.4637(4) 0.5277(3) 0.0469(11) Uani 1 d . . .
H52A H 1.0022 0.3949 0.4977 0.056 Uiso 1 calc . . R
H52B H 1.0083 0.4468 0.5917 0.056 Uiso 1 calc . . R
O7 O 0.9441(8) 0.9370(6) 1.0068(5) 0.169(3) Uani 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
Sm1 O1 2.364(3) . ?
Sm1 O2 2.381(3) . ?
Sm1 O3 2.353(3) . ?
Sm1 O4 2.376(3) . ?
Sm1 O5 2.383(3) . ?
Sm1 O6 2.333(3) . ?
Sm1 N1 2.625(4) . ?
Sm1 N2 2.685(4) . ?
O1 C1 1.265(5) . ?
O2 C3 1.259(5) . ?
O3 C16 1.269(5) . ?
O4 C18 1.255(6) . ?
O5 C31 1.268(5) . ?
O6 C33 1.270(5) . ?
N1 C46 1.266(6) . ?
N1 C52 1.472(6) . ?
N2 C47 1.351(6) . ?
N2 C48 1.320(6) . ?
C1 C2 1.388(6) . ?
C1 C10 1.505(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(7) . ?
C3 C4 1.515(6) . ?
C4 C5 1.390(7) . ?
C4 C9 1.387(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(7) . ?
C10 C15 1.375(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.350(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(7) . ?
C16 C25 1.501(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(7) . ?
C18 C19 1.510(7) . ?
C19 C20 1.377(7) . ?
C19 C24 1.384(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.406(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.340(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(7) . ?
C25 C30 1.395(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.359(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(7) . ?
C31 C40 1.516(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(6) . ?
C33 C34 1.492(6) . ?
C34 C35 1.396(7) . ?
C34 C39 1.367(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.357(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.360(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.387(6) . ?
C40 C45 1.385(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.359(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.375(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.462(7) . ?
C47 C51 1.385(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.397(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.364(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.369(8) . ?
C51 H51 0.9300 . ?
C52 C52 1.522(9) 2_766 ?
C52 H52A 0.9700 . ?
C52 H52B 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
O1 Sm1 O2 72.80(11) . . ?
O1 Sm1 O4 80.00(11) . . ?
O1 Sm1 O5 118.79(12) . . ?
O1 Sm1 N1 125.33(11) . . ?
O1 Sm1 N2 74.78(11) . . ?
O2 Sm1 O5 140.49(11) . . ?
O2 Sm1 N1 67.45(11) . . ?
O2 Sm1 N2 79.28(11) . . ?
O3 Sm1 O1 150.62(12) . . ?
O3 Sm1 O2 107.83(12) . . ?
O3 Sm1 O4 71.59(11) . . ?
O3 Sm1 O5 80.16(12) . . ?
O3 Sm1 N1 78.77(11) . . ?
O3 Sm1 N2 134.60(11) . . ?
O4 Sm1 O2 78.61(11) . . ?
O4 Sm1 O5 138.33(11) . . ?
O4 Sm1 N1 124.69(12) . . ?
O4 Sm1 N2 150.37(11) . . ?
O5 Sm1 N1 76.84(11) . . ?
O5 Sm1 N2 69.34(11) . . ?
O6 Sm1 O1 79.10(11) . . ?
O6 Sm1 O2 145.47(11) . . ?
O6 Sm1 O3 87.23(12) . . ?
O6 Sm1 O4 77.09(12) . . ?
O6 Sm1 O5 71.44(11) . . ?
O6 Sm1 N1 147.07(11) . . ?
O6 Sm1 N2 112.42(12) . . ?
N1 Sm1 N2 62.40(11) . . ?
C1 O1 Sm1 134.8(3) . . ?
C3 O2 Sm1 135.7(3) . . ?
C16 O3 Sm1 132.2(3) . . ?
C18 O4 Sm1 133.5(3) . . ?
C31 O5 Sm1 134.3(3) . . ?
C33 O6 Sm1 136.6(3) . . ?
C46 N1 Sm1 120.3(3) . . ?
C46 N1 C52 117.1(4) . . ?
C52 N1 Sm1 122.1(3) . . ?
C47 N2 Sm1 118.0(3) . . ?
C48 N2 Sm1 123.6(3) . . ?
C48 N2 C47 118.1(4) . . ?
O1 C1 C2 125.5(4) . . ?
O1 C1 C10 115.3(4) . . ?
C2 C1 C10 119.2(4) . . ?
C1 C2 H2 117.4 . . ?
C1 C2 C3 125.1(4) . . ?
C3 C2 H2 117.4 . . ?
O2 C3 C2 124.5(4) . . ?
O2 C3 C4 115.7(4) . . ?
C2 C3 C4 119.8(4) . . ?
C5 C4 C3 120.0(4) . . ?
C9 C4 C3 122.5(5) . . ?
C9 C4 C5 117.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.4 . . ?
C8 C9 C4 121.2(6) . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C1 123.2(5) . . ?
C15 C10 C1 118.4(4) . . ?
C15 C10 C11 118.3(5) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(6) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 121.1(6) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O3 C16 C17 124.5(4) . . ?
O3 C16 C25 116.2(4) . . ?
C17 C16 C25 119.3(4) . . ?
C16 C17 H17 117.9 . . ?
C18 C17 C16 124.3(5) . . ?
C18 C17 H17 117.9 . . ?
O4 C18 C17 124.7(4) . . ?
O4 C18 C19 116.6(4) . . ?
C17 C18 C19 118.7(5) . . ?
C20 C19 C18 122.8(5) . . ?
C20 C19 C24 118.2(5) . . ?
C24 C19 C18 118.7(5) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(7) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(6) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(7) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(7) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C16 119.3(4) . . ?
C30 C25 C16 122.1(5) . . ?
C30 C25 C26 118.5(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(6) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(6) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(6) . . ?
C29 C30 H30 119.5 . . ?
O5 C31 C32 125.2(4) . . ?
O5 C31 C40 114.6(4) . . ?
C32 C31 C40 120.1(4) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 C31 123.7(4) . . ?
C33 C32 H32 118.2 . . ?
O6 C33 C32 124.6(4) . . ?
O6 C33 C34 115.1(4) . . ?
C32 C33 C34 120.2(4) . . ?
C35 C34 C33 121.6(5) . . ?
C39 C34 C33 119.6(5) . . ?
C39 C34 C35 118.7(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(7) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(6) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(7) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 120.5(6) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C31 121.3(4) . . ?
C45 C40 C31 120.4(4) . . ?
C45 C40 C41 118.3(4) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.5(5) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.4(5) . . ?
C44 C45 H45 119.3 . . ?
N1 C46 H46 119.0 . . ?
N1 C46 C47 122.1(4) . . ?
C47 C46 H46 119.0 . . ?
N2 C47 C46 116.7(4) . . ?
N2 C47 C51 121.5(5) . . ?
C51 C47 C46 121.8(5) . . ?
N2 C48 H48 118.6 . . ?
N2 C48 C49 122.9(5) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.8(5) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.9(5) . . ?
C51 C50 H50 120.6 . . ?
C47 C51 H51 120.1 . . ?
C50 C51 C47 119.8(5) . . ?
C50 C51 H51 120.1 . . ?
N1 C52 C52 108.7(5) . 2_766 ?
N1 C52 H52A 110.0 . . ?
N1 C52 H52B 110.0 . . ?
C52 C52 H52A 110.0 2_766 . ?
C52 C52 H52B 110.0 2_766 . ?
H52A C52 H52B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 C2 -14.2(7) . . . . ?
Sm1 O1 C1 C10 165.6(3) . . . . ?
Sm1 O2 C3 C2 -8.4(7) . . . . ?
Sm1 O2 C3 C4 172.9(3) . . . . ?
Sm1 O3 C16 C17 25.5(7) . . . . ?
Sm1 O3 C16 C25 -155.4(3) . . . . ?
Sm1 O4 C18 C17 -14.0(8) . . . . ?
Sm1 O4 C18 C19 167.0(3) . . . . ?
Sm1 O5 C31 C32 -13.5(7) . . . . ?
Sm1 O5 C31 C40 167.7(3) . . . . ?
Sm1 O6 C33 C32 12.0(7) . . . . ?
Sm1 O6 C33 C34 -168.7(3) . . . . ?
Sm1 N1 C46 C47 7.2(6) . . . . ?
Sm1 N1 C52 C52 -91.5(5) . . . 2_766 ?
Sm1 N2 C47 C46 6.3(5) . . . . ?
Sm1 N2 C47 C51 -173.6(4) . . . . ?
Sm1 N2 C48 C49 172.0(4) . . . . ?
O1 Sm1 O2 C3 0.1(4) . . . . ?
O1 Sm1 O3 C16 -16.1(6) . . . . ?
O1 Sm1 O4 C18 -146.3(5) . . . . ?
O1 Sm1 O5 C31 85.4(4) . . . . ?
O1 Sm1 O6 C33 -144.9(5) . . . . ?
O1 Sm1 N1 C46 40.2(4) . . . . ?
O1 Sm1 N1 C52 -130.8(3) . . . . ?
O1 Sm1 N2 C47 -147.2(3) . . . . ?
O1 Sm1 N2 C48 39.3(4) . . . . ?
O1 C1 C2 C3 2.0(8) . . . . ?
O1 C1 C10 C11 151.7(5) . . . . ?
O1 C1 C10 C15 -27.2(6) . . . . ?
O2 Sm1 O1 C1 11.2(4) . . . . ?
O2 Sm1 O3 C16 -102.5(4) . . . . ?
O2 Sm1 O4 C18 139.5(5) . . . . ?
O2 Sm1 O5 C31 -176.8(4) . . . . ?
O2 Sm1 O6 C33 179.4(4) . . . . ?
O2 Sm1 N1 C46 86.8(4) . . . . ?
O2 Sm1 N1 C52 -84.2(3) . . . . ?
O2 Sm1 N2 C47 -72.3(3) . . . . ?
O2 Sm1 N2 C48 114.2(4) . . . . ?
O2 C3 C4 C5 13.7(6) . . . . ?
O2 C3 C4 C9 -163.7(5) . . . . ?
O3 Sm1 O1 C1 -84.7(5) . . . . ?
O3 Sm1 O2 C3 149.2(4) . . . . ?
O3 Sm1 O4 C18 26.1(4) . . . . ?
O3 Sm1 O5 C31 -70.6(4) . . . . ?
O3 Sm1 O6 C33 61.3(4) . . . . ?
O3 Sm1 N1 C46 -158.3(4) . . . . ?
O3 Sm1 N1 C52 30.7(3) . . . . ?
O3 Sm1 N2 C47 32.2(4) . . . . ?
O3 Sm1 N2 C48 -141.3(3) . . . . ?
O3 C16 C17 C18 4.5(8) . . . . ?
O3 C16 C25 C26 33.1(6) . . . . ?
O3 C16 C25 C30 -147.0(5) . . . . ?
O4 Sm1 O1 C1 -69.8(4) . . . . ?
O4 Sm1 O2 C3 83.0(4) . . . . ?
O4 Sm1 O3 C16 -31.5(4) . . . . ?
O4 Sm1 O5 C31 -23.2(5) . . . . ?
O4 Sm1 O6 C33 133.0(5) . . . . ?
O4 Sm1 N1 C46 143.6(3) . . . . ?
O4 Sm1 N1 C52 -27.4(3) . . . . ?
O4 Sm1 N2 C47 -114.6(3) . . . . ?
O4 Sm1 N2 C48 71.9(4) . . . . ?
O4 C18 C19 C20 156.7(5) . . . . ?
O4 C18 C19 C24 -16.8(7) . . . . ?
O5 Sm1 O1 C1 149.9(4) . . . . ?
O5 Sm1 O2 C3 -114.6(4) . . . . ?
O5 Sm1 O3 C16 117.4(4) . . . . ?
O5 Sm1 O4 C18 -23.7(5) . . . . ?
O5 Sm1 O6 C33 -19.3(4) . . . . ?
O5 Sm1 N1 C46 -75.9(4) . . . . ?
O5 Sm1 N1 C52 113.1(3) . . . . ?
O5 Sm1 N2 C47 83.3(3) . . . . ?
O5 Sm1 N2 C48 -90.2(4) . . . . ?
O5 C31 C32 C33 -6.0(8) . . . . ?
O5 C31 C40 C41 154.5(4) . . . . ?
O5 C31 C40 C45 -23.1(6) . . . . ?
O6 Sm1 O1 C1 -148.5(4) . . . . ?
O6 Sm1 O2 C3 37.0(5) . . . . ?
O6 Sm1 O3 C16 45.8(4) . . . . ?
O6 Sm1 O4 C18 -65.3(4) . . . . ?
O6 Sm1 O5 C31 19.7(4) . . . . ?
O6 Sm1 N1 C46 -91.7(4) . . . . ?
O6 Sm1 N1 C52 97.3(3) . . . . ?
O6 Sm1 N2 C47 141.7(3) . . . . ?
O6 Sm1 N2 C48 -31.8(4) . . . . ?
O6 C33 C34 C35 -153.0(5) . . . . ?
O6 C33 C34 C39 24.1(7) . . . . ?
N1 Sm1 O1 C1 55.9(4) . . . . ?
N1 Sm1 O2 C3 -141.6(4) . . . . ?
N1 Sm1 O3 C16 -164.2(4) . . . . ?
N1 Sm1 O4 C18 87.4(5) . . . . ?
N1 Sm1 O5 C31 -151.3(5) . . . . ?
N1 Sm1 O6 C33 -3.0(6) . . . . ?
N1 Sm1 N2 C47 -2.3(3) . . . . ?
N1 Sm1 N2 C48 -175.8(4) . . . . ?
N1 C46 C47 N2 -9.2(7) . . . . ?
N1 C46 C47 C51 170.7(5) . . . . ?
N2 Sm1 O1 C1 94.5(4) . . . . ?
N2 Sm1 O2 C3 -77.1(4) . . . . ?
N2 Sm1 O3 C16 165.1(4) . . . . ?
N2 Sm1 O4 C18 -178.1(4) . . . . ?
N2 Sm1 O5 C31 143.6(5) . . . . ?
N2 Sm1 O6 C33 -76.5(4) . . . . ?
N2 Sm1 N1 C46 -2.6(3) . . . . ?
N2 Sm1 N1 C52 -173.6(3) . . . . ?
N2 C47 C51 C50 0.8(8) . . . . ?
N2 C48 C49 C50 1.5(9) . . . . ?
C1 C2 C3 O2 9.1(7) . . . . ?
C1 C2 C3 C4 -172.2(4) . . . . ?
C1 C10 C11 C12 -179.4(5) . . . . ?
C1 C10 C15 C14 179.5(5) . . . . ?
C2 C1 C10 C11 -28.5(7) . . . . ?
C2 C1 C10 C15 152.6(5) . . . . ?
C2 C3 C4 C5 -165.1(5) . . . . ?
C2 C3 C4 C9 17.5(7) . . . . ?
C3 C4 C5 C6 -178.7(5) . . . . ?
C3 C4 C9 C8 177.2(6) . . . . ?
C4 C5 C6 C7 1.6(10) . . . . ?
C5 C4 C9 C8 -0.2(9) . . . . ?
C5 C6 C7 C8 -0.6(11) . . . . ?
C6 C7 C8 C9 -0.7(11) . . . . ?
C7 C8 C9 C4 1.2(11) . . . . ?
C9 C4 C5 C6 -1.1(8) . . . . ?
C10 C1 C2 C3 -177.8(4) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C11 C10 C15 C14 0.6(8) . . . . ?
C11 C12 C13 C14 0.1(10) . . . . ?
C12 C13 C14 C15 0.0(9) . . . . ?
C13 C14 C15 C10 -0.3(9) . . . . ?
C15 C10 C11 C12 -0.5(8) . . . . ?
C16 C17 C18 O4 -10.2(8) . . . . ?
C16 C17 C18 C19 168.8(5) . . . . ?
C16 C25 C26 C27 179.2(5) . . . . ?
C16 C25 C30 C29 -179.1(5) . . . . ?
C17 C16 C25 C26 -147.8(5) . . . . ?
C17 C16 C25 C30 32.1(7) . . . . ?
C17 C18 C19 C20 -22.4(7) . . . . ?
C17 C18 C19 C24 164.2(5) . . . . ?
C18 C19 C20 C21 -174.0(5) . . . . ?
C18 C19 C24 C23 174.8(6) . . . . ?
C19 C20 C21 C22 0.3(10) . . . . ?
C20 C19 C24 C23 1.1(9) . . . . ?
C20 C21 C22 C23 -0.5(11) . . . . ?
C21 C22 C23 C24 1.0(12) . . . . ?
C22 C23 C24 C19 -1.3(11) . . . . ?
C24 C19 C20 C21 -0.5(9) . . . . ?
C25 C16 C17 C18 -174.6(5) . . . . ?
C25 C26 C27 C28 -0.5(10) . . . . ?
C26 C25 C30 C29 0.8(8) . . . . ?
C26 C27 C28 C29 1.7(11) . . . . ?
C27 C28 C29 C30 -1.6(11) . . . . ?
C28 C29 C30 C25 0.3(10) . . . . ?
C30 C25 C26 C27 -0.7(8) . . . . ?
C31 C32 C33 O6 7.2(8) . . . . ?
C31 C32 C33 C34 -172.1(4) . . . . ?
C31 C40 C41 C42 -178.3(4) . . . . ?
C31 C40 C45 C44 179.6(5) . . . . ?
C32 C31 C40 C41 -24.4(6) . . . . ?
C32 C31 C40 C45 158.0(5) . . . . ?
C32 C33 C34 C35 26.3(7) . . . . ?
C32 C33 C34 C39 -156.5(5) . . . . ?
C33 C34 C35 C36 177.5(5) . . . . ?
C33 C34 C39 C38 -178.4(6) . . . . ?
C34 C35 C36 C37 0.3(10) . . . . ?
C35 C34 C39 C38 -1.2(9) . . . . ?
C35 C36 C37 C38 0.0(12) . . . . ?
C36 C37 C38 C39 -0.9(12) . . . . ?
C37 C38 C39 C34 1.5(11) . . . . ?
C39 C34 C35 C36 0.3(8) . . . . ?
C40 C31 C32 C33 172.8(4) . . . . ?
C40 C41 C42 C43 -0.7(8) . . . . ?
C41 C40 C45 C44 1.9(8) . . . . ?
C41 C42 C43 C44 0.9(9) . . . . ?
C42 C43 C44 C45 0.4(10) . . . . ?
C43 C44 C45 C40 -1.8(10) . . . . ?
C45 C40 C41 C42 -0.6(7) . . . . ?
C46 N1 C52 C52 97.2(6) . . . 2_766 ?
C46 C47 C51 C50 -179.0(5) . . . . ?
C47 N2 C48 C49 -1.5(7) . . . . ?
C48 N2 C47 C46 -179.8(4) . . . . ?
C48 N2 C47 C51 0.3(7) . . . . ?
C48 C49 C50 C51 -0.2(9) . . . . ?
C49 C50 C51 C47 -0.9(9) . . . . ?
C52 N1 C46 C47 178.6(4) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1433007'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_audit_creation_date             2016-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C104 H80 Dy2 N4 O12, 2(O)'
_chemical_formula_sum            'C104 H80 Dy2 N4 O14'
_chemical_formula_weight         1934.72
_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 0.0030 0.0020 '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'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.1920(11)
_cell_length_b                   13.5237(10)
_cell_length_c                   14.1426(8)
_cell_angle_alpha                85.880(5)
_cell_angle_beta                 89.094(6)
_cell_angle_gamma                63.263(8)
_cell_volume                     2247.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0593
_cell_measurement_theta_min      2.8827
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16272
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   38.00   65.00   1.0000   11.3500
omega____ theta____ kappa____ phi______ frames
    -       18.0103  178.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   53.00   93.00   1.0000   11.3500
omega____ theta____ kappa____ phi______ frames
    -       18.0103  178.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   61.00   1.0000   11.3500
omega____ theta____ kappa____ phi______ frames
    -       18.0103  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -88.00   -4.00   1.0000   11.3500
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -44.00   50.00   1.0000   11.3500
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   38.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   22.00   1.0000   11.3500
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   23.00   1.0000   11.3500
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega  -16.00   47.00   1.0000   11.3500
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   19.0000   30.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0409230000
_diffrn_orient_matrix_UB_12      0.0559499000
_diffrn_orient_matrix_UB_13      -0.0098206000
_diffrn_orient_matrix_UB_21      -0.0090735000
_diffrn_orient_matrix_UB_22      -0.0124340000
_diffrn_orient_matrix_UB_23      -0.0460537000
_diffrn_orient_matrix_UB_31      -0.0432279000
_diffrn_orient_matrix_UB_32      -0.0134688000
_diffrn_orient_matrix_UB_33      0.0176616000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6834
_reflns_number_total             7891
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.3847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1048
_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
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Dy1 Dy 0.745987(17) 0.645629(16) 0.665129(14) 0.03373(9) Uani 1 d . . .
O1 O 0.5954(3) 0.6413(3) 0.7493(2) 0.0421(8) Uani 1 d . . .
O2 O 0.7973(3) 0.4587(3) 0.7032(2) 0.0426(8) Uani 1 d . . .
O3 O 0.9102(3) 0.6651(3) 0.6595(2) 0.0471(8) Uani 1 d . . .
O4 O 0.8139(3) 0.6197(3) 0.8206(2) 0.0460(8) Uani 1 d . . .
O5 O 0.6580(3) 0.8199(3) 0.7174(2) 0.0465(8) Uani 1 d . . .
O6 O 0.7064(3) 0.7719(3) 0.5335(2) 0.0482(8) Uani 1 d . . .
N1 N 0.8536(3) 0.5235(3) 0.5318(3) 0.0358(8) Uani 1 d . . .
N2 N 0.6216(3) 0.6134(3) 0.5406(3) 0.0378(9) Uani 1 d . . .
C1 C 0.5815(4) 0.5674(4) 0.7986(3) 0.0368(10) Uani 1 d . . .
C2 C 0.6529(4) 0.4539(4) 0.8001(3) 0.0413(11) Uani 1 d . . .
H2 H 0.6325 0.4068 0.8380 0.050 Uiso 1 calc . . R
C3 C 0.7523(4) 0.4058(4) 0.7493(3) 0.0385(11) Uani 1 d . . .
C4 C 0.8135(4) 0.2812(4) 0.7455(3) 0.0422(11) Uani 1 d . . .
C5 C 0.9247(5) 0.2304(4) 0.7137(4) 0.0551(14) Uani 1 d . . .
H5 H 0.9609 0.2739 0.6964 0.066 Uiso 1 calc . . R
C6 C 0.9824(5) 0.1168(5) 0.7074(5) 0.0672(17) Uani 1 d . . .
H6 H 1.0570 0.0844 0.6871 0.081 Uiso 1 calc . . R
C7 C 0.9294(6) 0.0525(5) 0.7311(5) 0.0752(19) Uani 1 d . . .
H7 H 0.9680 -0.0239 0.7269 0.090 Uiso 1 calc . . R
C8 C 0.8183(6) 0.1005(5) 0.7615(6) 0.080(2) Uani 1 d . . .
H8 H 0.7817 0.0566 0.7759 0.097 Uiso 1 calc . . R
C9 C 0.7619(5) 0.2131(5) 0.7702(5) 0.0651(17) Uani 1 d . . .
H9 H 0.6883 0.2442 0.7930 0.078 Uiso 1 calc . . R
C10 C 0.4789(4) 0.6080(4) 0.8594(3) 0.0412(11) Uani 1 d . . .
C11 C 0.4223(5) 0.5453(5) 0.8852(4) 0.0600(15) Uani 1 d . . .
H11 H 0.4486 0.4741 0.8650 0.072 Uiso 1 calc . . R
C12 C 0.3267(5) 0.5882(6) 0.9413(4) 0.0696(18) Uani 1 d . . .
H12 H 0.2892 0.5457 0.9581 0.084 Uiso 1 calc . . R
C13 C 0.2874(5) 0.6926(6) 0.9718(4) 0.0694(18) Uani 1 d . . .
H13 H 0.2230 0.7210 1.0089 0.083 Uiso 1 calc . . R
C14 C 0.3431(5) 0.7557(6) 0.9479(4) 0.0706(17) Uani 1 d . . .
H14 H 0.3176 0.8260 0.9698 0.085 Uiso 1 calc . . R
C15 C 0.4384(5) 0.7133(5) 0.8901(4) 0.0520(13) Uani 1 d . . .
H15 H 0.4747 0.7566 0.8723 0.062 Uiso 1 calc . . R
C16 C 0.9546(4) 0.7023(4) 0.7186(4) 0.0416(11) Uani 1 d . . .
C17 C 0.9363(4) 0.7032(4) 0.8146(4) 0.0513(13) Uani 1 d . . .
H17 H 0.9679 0.7377 0.8505 0.062 Uiso 1 calc . . R
C18 C 0.8731(4) 0.6556(4) 0.8617(4) 0.0456(12) Uani 1 d . . .
C19 C 0.8753(5) 0.6433(4) 0.9682(4) 0.0504(13) Uani 1 d . . .
C20 C 0.9641(5) 0.6415(5) 1.0217(4) 0.0633(16) Uani 1 d . . .
H20 H 1.0208 0.6548 0.9924 0.076 Uiso 1 calc . . R
C21 C 0.9668(7) 0.6194(5) 1.1198(5) 0.081(2) Uani 1 d . . .
H21 H 1.0266 0.6171 1.1554 0.098 Uiso 1 calc . . R
C22 C 0.8859(8) 0.6016(6) 1.1636(5) 0.088(2) Uani 1 d . . .
H22 H 0.8891 0.5872 1.2291 0.106 Uiso 1 calc . . R
C23 C 0.7965(7) 0.6048(6) 1.1106(4) 0.086(2) Uani 1 d . . .
H23 H 0.7391 0.5934 1.1408 0.103 Uiso 1 calc . . R
C24 C 0.7926(5) 0.6245(5) 1.0145(4) 0.0664(16) Uani 1 d . . .
H24 H 0.7330 0.6252 0.9797 0.080 Uiso 1 calc . . R
C25 C 1.0331(4) 0.7460(4) 0.6777(4) 0.0439(12) Uani 1 d . . .
C26 C 1.0124(5) 0.7985(4) 0.5868(4) 0.0530(14) Uani 1 d . . .
H26 H 0.9508 0.8049 0.5513 0.064 Uiso 1 calc . . R
C27 C 1.0834(6) 0.8414(5) 0.5489(5) 0.0699(17) Uani 1 d . . .
H27 H 1.0690 0.8766 0.4882 0.084 Uiso 1 calc . . R
C28 C 1.1756(5) 0.8320(6) 0.6013(6) 0.077(2) Uani 1 d . . .
H28 H 1.2220 0.8621 0.5762 0.093 Uiso 1 calc . . R
C29 C 1.1984(5) 0.7781(6) 0.6901(6) 0.0736(19) Uani 1 d . . .
H29 H 1.2612 0.7704 0.7247 0.088 Uiso 1 calc . . R
C30 C 1.1282(5) 0.7354(5) 0.7281(4) 0.0588(15) Uani 1 d . . .
H30 H 1.1444 0.6989 0.7883 0.071 Uiso 1 calc . . R
C31 C 0.6392(4) 0.9174(4) 0.6858(4) 0.0400(11) Uani 1 d . . .
C32 C 0.6573(4) 0.9447(4) 0.5934(4) 0.0458(12) Uani 1 d . . .
H32 H 0.6502 1.0157 0.5785 0.055 Uiso 1 calc . . R
C33 C 0.6853(4) 0.8729(4) 0.5214(3) 0.0387(11) Uani 1 d . . .
C34 C 0.6882(4) 0.9156(4) 0.4205(3) 0.0388(11) Uani 1 d . . .
C35 C 0.6260(4) 1.0268(4) 0.3904(4) 0.0464(12) Uani 1 d . . .
H35 H 0.5821 1.0775 0.4333 0.056 Uiso 1 calc . . R
C36 C 0.6290(5) 1.0622(5) 0.2971(4) 0.0559(14) Uani 1 d . . .
H36 H 0.5875 1.1370 0.2777 0.067 Uiso 1 calc . . R
C37 C 0.6919(5) 0.9895(5) 0.2332(4) 0.0628(16) Uani 1 d . . .
H37 H 0.6933 1.0144 0.1704 0.075 Uiso 1 calc . . R
C38 C 0.7535(5) 0.8787(5) 0.2616(4) 0.0654(16) Uani 1 d . . .
H38 H 0.7974 0.8287 0.2182 0.078 Uiso 1 calc . . R
C39 C 0.7500(4) 0.8423(4) 0.3541(4) 0.0541(14) Uani 1 d . . .
H39 H 0.7900 0.7671 0.3725 0.065 Uiso 1 calc . . R
C40 C 0.5958(4) 1.0033(4) 0.7555(4) 0.0453(12) Uani 1 d . . .
C41 C 0.6168(6) 0.9715(5) 0.8504(4) 0.0657(16) Uani 1 d . . .
H41 H 0.6603 0.8970 0.8696 0.079 Uiso 1 calc . . R
C42 C 0.5741(7) 1.0489(7) 0.9181(5) 0.082(2) Uani 1 d . . .
H42 H 0.5905 1.0270 0.9821 0.098 Uiso 1 calc . . R
C43 C 0.5067(6) 1.1589(7) 0.8887(6) 0.084(2) Uani 1 d . . .
H43 H 0.4759 1.2115 0.9333 0.101 Uiso 1 calc . . R
C44 C 0.4856(6) 1.1904(5) 0.7951(5) 0.0757(18) Uani 1 d . . .
H44 H 0.4412 1.2648 0.7759 0.091 Uiso 1 calc . . R
C45 C 0.5290(5) 1.1135(5) 0.7281(4) 0.0570(14) Uani 1 d . . .
H45 H 0.5131 1.1362 0.6641 0.068 Uiso 1 calc . . R
C46 C 0.7997(4) 0.5017(4) 0.4707(4) 0.0455(12) Uani 1 d . . .
H46 H 0.8398 0.4509 0.4266 0.055 Uiso 1 calc . . R
C47 C 0.6747(4) 0.5544(4) 0.4673(3) 0.0414(11) Uani 1 d . . .
C48 C 0.5091(4) 0.6624(4) 0.5383(4) 0.0488(12) Uani 1 d . . .
H48 H 0.4712 0.7038 0.5887 0.059 Uiso 1 calc . . R
C49 C 0.4452(5) 0.6554(5) 0.4652(5) 0.0657(17) Uani 1 d . . .
H49 H 0.3664 0.6923 0.4658 0.079 Uiso 1 calc . . R
C50 C 0.5007(5) 0.5926(6) 0.3913(5) 0.0713(18) Uani 1 d . . .
H50 H 0.4598 0.5851 0.3416 0.086 Uiso 1 calc . . R
C51 C 0.6161(5) 0.5416(5) 0.3919(4) 0.0607(15) Uani 1 d . . .
H51 H 0.6553 0.4989 0.3426 0.073 Uiso 1 calc . . R
C52 C 0.9784(4) 0.4646(4) 0.5297(3) 0.0421(11) Uani 1 d . . .
H52A H 1.0024 0.3938 0.5026 0.051 Uiso 1 calc . . R
H52B H 1.0096 0.4507 0.5937 0.051 Uiso 1 calc . . R
O0AA O 0.9478(7) 0.9335(6) 0.0082(5) 0.163(3) Uani 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
Dy1 O1 2.321(3) . ?
Dy1 O2 2.327(3) . ?
Dy1 O3 2.296(3) . ?
Dy1 O4 2.331(3) . ?
Dy1 O5 2.283(3) . ?
Dy1 O6 2.329(3) . ?
Dy1 N1 2.560(4) . ?
Dy1 N2 2.613(4) . ?
O1 C1 1.256(5) . ?
O2 C3 1.262(5) . ?
O3 C16 1.279(5) . ?
O4 C18 1.258(6) . ?
O5 C31 1.274(5) . ?
O6 C33 1.265(5) . ?
N1 C46 1.259(6) . ?
N1 C52 1.473(6) . ?
N2 C47 1.340(6) . ?
N2 C48 1.326(6) . ?
C1 C2 1.392(7) . ?
C1 C10 1.496(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(7) . ?
C3 C4 1.511(6) . ?
C4 C5 1.393(7) . ?
C4 C9 1.395(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(7) . ?
C10 C15 1.378(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(7) . ?
C16 C25 1.497(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(7) . ?
C18 C19 1.502(7) . ?
C19 C20 1.395(7) . ?
C19 C24 1.373(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.332(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.363(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(7) . ?
C25 C30 1.398(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(7) . ?
C31 C40 1.483(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(7) . ?
C33 C34 1.506(7) . ?
C34 C35 1.386(6) . ?
C34 C39 1.383(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.357(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.376(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.373(8) . ?
C40 C45 1.377(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.355(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.472(7) . ?
C47 C51 1.392(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.379(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.376(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.360(8) . ?
C51 H51 0.9300 . ?
C52 C52 1.518(9) 2_766 ?
C52 H52A 0.9700 . ?
C52 H52B 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
O1 Dy1 O2 74.30(11) . . ?
O1 Dy1 O4 78.72(11) . . ?
O1 Dy1 O6 118.60(12) . . ?
O1 Dy1 N1 127.03(11) . . ?
O1 Dy1 N2 74.54(11) . . ?
O2 Dy1 O4 77.54(12) . . ?
O2 Dy1 O6 140.43(12) . . ?
O2 Dy1 N1 67.57(11) . . ?
O2 Dy1 N2 80.08(12) . . ?
O3 Dy1 O1 150.51(12) . . ?
O3 Dy1 O2 107.22(12) . . ?
O3 Dy1 O4 73.10(11) . . ?
O3 Dy1 O6 79.68(12) . . ?
O3 Dy1 N1 77.65(11) . . ?
O3 Dy1 N2 134.94(12) . . ?
O4 Dy1 N1 124.48(12) . . ?
O4 Dy1 N2 148.85(11) . . ?
O5 Dy1 O1 77.74(11) . . ?
O5 Dy1 O2 145.04(12) . . ?
O5 Dy1 O3 87.43(12) . . ?
O5 Dy1 O4 76.78(12) . . ?
O5 Dy1 O6 72.35(12) . . ?
O5 Dy1 N1 147.39(12) . . ?
O5 Dy1 N2 112.13(12) . . ?
O6 Dy1 O4 139.36(11) . . ?
O6 Dy1 N1 76.50(12) . . ?
O6 Dy1 N2 69.44(11) . . ?
N1 Dy1 N2 64.03(11) . . ?
C1 O1 Dy1 134.3(3) . . ?
C3 O2 Dy1 134.8(3) . . ?
C16 O3 Dy1 131.2(3) . . ?
C18 O4 Dy1 132.4(3) . . ?
C31 O5 Dy1 136.5(3) . . ?
C33 O6 Dy1 134.6(3) . . ?
C46 N1 Dy1 119.6(3) . . ?
C46 N1 C52 117.2(4) . . ?
C52 N1 Dy1 122.7(3) . . ?
C47 N2 Dy1 117.5(3) . . ?
C48 N2 Dy1 124.5(3) . . ?
C48 N2 C47 117.4(4) . . ?
O1 C1 C2 125.4(4) . . ?
O1 C1 C10 115.5(4) . . ?
C2 C1 C10 119.1(4) . . ?
C1 C2 H2 117.6 . . ?
C3 C2 C1 124.8(4) . . ?
C3 C2 H2 117.6 . . ?
O2 C3 C2 124.9(4) . . ?
O2 C3 C4 115.2(4) . . ?
C2 C3 C4 119.8(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 C9 117.4(5) . . ?
C9 C4 C3 122.5(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(6) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(6) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 120.9(6) . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C1 123.2(5) . . ?
C15 C10 C1 118.0(4) . . ?
C15 C10 C11 118.8(5) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(6) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.8(5) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
O3 C16 C17 124.9(4) . . ?
O3 C16 C25 115.8(4) . . ?
C17 C16 C25 119.3(4) . . ?
C16 C17 H17 117.9 . . ?
C16 C17 C18 124.2(5) . . ?
C18 C17 H17 117.9 . . ?
O4 C18 C17 124.2(5) . . ?
O4 C18 C19 116.0(5) . . ?
C17 C18 C19 119.8(5) . . ?
C20 C19 C18 121.8(5) . . ?
C24 C19 C18 119.5(5) . . ?
C24 C19 C20 118.5(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(6) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(7) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(7) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(7) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(6) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C16 119.9(4) . . ?
C26 C25 C30 118.3(5) . . ?
C30 C25 C16 121.9(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(6) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.1(6) . . ?
C29 C30 H30 119.5 . . ?
O5 C31 C32 124.0(5) . . ?
O5 C31 C40 115.7(4) . . ?
C32 C31 C40 120.3(4) . . ?
C31 C32 H32 118.0 . . ?
C31 C32 C33 124.0(4) . . ?
C33 C32 H32 118.0 . . ?
O6 C33 C32 124.4(4) . . ?
O6 C33 C34 115.9(4) . . ?
C32 C33 C34 119.7(4) . . ?
C35 C34 C33 121.9(4) . . ?
C39 C34 C33 119.8(4) . . ?
C39 C34 C35 118.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.9(5) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(6) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(5) . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C31 119.2(5) . . ?
C41 C40 C45 118.9(5) . . ?
C45 C40 C31 121.7(5) . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(6) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.9(7) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(7) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 C44 120.2(6) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
N1 C46 H46 119.2 . . ?
N1 C46 C47 121.7(4) . . ?
C47 C46 H46 119.2 . . ?
N2 C47 C46 116.6(4) . . ?
N2 C47 C51 122.4(5) . . ?
C51 C47 C46 121.0(5) . . ?
N2 C48 H48 118.3 . . ?
N2 C48 C49 123.5(5) . . ?
C49 C48 H48 118.3 . . ?
C48 C49 H49 120.7 . . ?
C50 C49 C48 118.6(5) . . ?
C50 C49 H49 120.7 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(5) . . ?
C51 C50 H50 120.5 . . ?
C47 C51 H51 120.5 . . ?
C50 C51 C47 119.1(6) . . ?
C50 C51 H51 120.5 . . ?
N1 C52 C52 109.0(5) . 2_766 ?
N1 C52 H52A 109.9 . . ?
N1 C52 H52B 109.9 . . ?
C52 C52 H52A 109.9 2_766 . ?
C52 C52 H52B 109.9 2_766 . ?
H52A C52 H52B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 -14.4(7) . . . . ?
Dy1 O1 C1 C10 165.7(3) . . . . ?
Dy1 O2 C3 C2 -5.7(7) . . . . ?
Dy1 O2 C3 C4 173.4(3) . . . . ?
Dy1 O3 C16 C17 25.1(7) . . . . ?
Dy1 O3 C16 C25 -155.8(3) . . . . ?
Dy1 O4 C18 C17 -15.8(7) . . . . ?
Dy1 O4 C18 C19 165.3(3) . . . . ?
Dy1 O5 C31 C32 11.0(7) . . . . ?
Dy1 O5 C31 C40 -168.8(3) . . . . ?
Dy1 O6 C33 C32 -14.1(7) . . . . ?
Dy1 O6 C33 C34 167.8(3) . . . . ?
Dy1 N1 C46 C47 7.0(6) . . . . ?
Dy1 N1 C52 C52 -94.7(5) . . . 2_766 ?
Dy1 N2 C47 C46 7.5(5) . . . . ?
Dy1 N2 C47 C51 -173.3(4) . . . . ?
Dy1 N2 C48 C49 171.3(4) . . . . ?
O1 Dy1 O2 C3 -2.1(4) . . . . ?
O1 Dy1 O3 C16 -14.5(5) . . . . ?
O1 Dy1 O4 C18 -143.3(4) . . . . ?
O1 Dy1 O5 C31 -144.6(5) . . . . ?
O1 Dy1 O6 C33 85.0(4) . . . . ?
O1 Dy1 N1 C46 40.3(4) . . . . ?
O1 Dy1 N1 C52 -131.3(3) . . . . ?
O1 Dy1 N2 C47 -149.3(3) . . . . ?
O1 Dy1 N2 C48 39.6(4) . . . . ?
O1 C1 C2 C3 2.0(8) . . . . ?
O1 C1 C10 C11 151.3(5) . . . . ?
O1 C1 C10 C15 -28.0(6) . . . . ?
O2 Dy1 O1 C1 12.2(4) . . . . ?
O2 Dy1 O3 C16 -102.9(4) . . . . ?
O2 Dy1 O4 C18 140.5(4) . . . . ?
O2 Dy1 O5 C31 178.0(4) . . . . ?
O2 Dy1 O6 C33 -174.9(4) . . . . ?
O2 Dy1 N1 C46 87.6(4) . . . . ?
O2 Dy1 N1 C52 -84.0(3) . . . . ?
O2 Dy1 N2 C47 -73.0(3) . . . . ?
O2 Dy1 N2 C48 115.9(4) . . . . ?
O2 C3 C4 C5 15.4(7) . . . . ?
O2 C3 C4 C9 -162.6(5) . . . . ?
O3 Dy1 O1 C1 -85.2(5) . . . . ?
O3 Dy1 O2 C3 147.1(4) . . . . ?
O3 Dy1 O4 C18 28.0(4) . . . . ?
O3 Dy1 O5 C31 61.0(4) . . . . ?
O3 Dy1 O6 C33 -70.3(4) . . . . ?
O3 Dy1 N1 C46 -157.7(4) . . . . ?
O3 Dy1 N1 C52 30.7(3) . . . . ?
O3 Dy1 N2 C47 31.5(4) . . . . ?
O3 Dy1 N2 C48 -139.7(4) . . . . ?
O3 C16 C17 C18 5.1(9) . . . . ?
O3 C16 C25 C26 33.7(6) . . . . ?
O3 C16 C25 C30 -146.0(5) . . . . ?
O4 Dy1 O1 C1 -67.9(4) . . . . ?
O4 Dy1 O2 C3 79.5(4) . . . . ?
O4 Dy1 O3 C16 -32.2(4) . . . . ?
O4 Dy1 O5 C31 134.3(4) . . . . ?
O4 Dy1 O6 C33 -22.0(5) . . . . ?
O4 Dy1 N1 C46 143.1(3) . . . . ?
O4 Dy1 N1 C52 -28.5(4) . . . . ?
O4 Dy1 N2 C47 -117.5(3) . . . . ?
O4 Dy1 N2 C48 71.3(5) . . . . ?
O4 C18 C19 C20 156.8(5) . . . . ?
O4 C18 C19 C24 -18.0(7) . . . . ?
O5 Dy1 O1 C1 -146.6(4) . . . . ?
O5 Dy1 O2 C3 36.0(5) . . . . ?
O5 Dy1 O3 C16 44.8(4) . . . . ?
O5 Dy1 O4 C18 -63.4(4) . . . . ?
O5 Dy1 O6 C33 20.3(4) . . . . ?
O5 Dy1 N1 C46 -93.0(4) . . . . ?
O5 Dy1 N1 C52 95.5(4) . . . . ?
O5 Dy1 N2 C47 141.2(3) . . . . ?
O5 Dy1 N2 C48 -29.9(4) . . . . ?
O5 C31 C32 C33 7.8(8) . . . . ?
O5 C31 C40 C41 23.6(7) . . . . ?
O5 C31 C40 C45 -152.3(5) . . . . ?
O6 Dy1 O1 C1 151.5(4) . . . . ?
O6 Dy1 O2 C3 -118.2(4) . . . . ?
O6 Dy1 O3 C16 117.3(4) . . . . ?
O6 Dy1 O4 C18 -22.1(5) . . . . ?
O6 Dy1 O5 C31 -19.0(4) . . . . ?
O6 Dy1 N1 C46 -75.5(4) . . . . ?
O6 Dy1 N1 C52 112.9(3) . . . . ?
O6 Dy1 N2 C47 81.4(3) . . . . ?
O6 Dy1 N2 C48 -89.8(4) . . . . ?
O6 C33 C34 C35 153.8(4) . . . . ?
O6 C33 C34 C39 -23.2(6) . . . . ?
N1 Dy1 O1 C1 57.0(4) . . . . ?
N1 Dy1 O2 C3 -144.6(4) . . . . ?
N1 Dy1 O3 C16 -164.4(4) . . . . ?
N1 Dy1 O4 C18 89.3(4) . . . . ?
N1 Dy1 O5 C31 -1.1(6) . . . . ?
N1 Dy1 O6 C33 -149.9(5) . . . . ?
N1 Dy1 N2 C47 -3.2(3) . . . . ?
N1 Dy1 N2 C48 -174.4(4) . . . . ?
N1 C46 C47 N2 -9.9(7) . . . . ?
N1 C46 C47 C51 170.9(5) . . . . ?
N2 Dy1 O1 C1 96.0(4) . . . . ?
N2 Dy1 O2 C3 -78.7(4) . . . . ?
N2 Dy1 O3 C16 164.0(4) . . . . ?
N2 Dy1 O4 C18 -174.4(4) . . . . ?
N2 Dy1 O5 C31 -77.1(4) . . . . ?
N2 Dy1 O6 C33 143.1(5) . . . . ?
N2 Dy1 N1 C46 -2.0(3) . . . . ?
N2 Dy1 N1 C52 -173.6(4) . . . . ?
N2 C47 C51 C50 1.4(8) . . . . ?
N2 C48 C49 C50 1.2(9) . . . . ?
C1 C2 C3 O2 7.9(8) . . . . ?
C1 C2 C3 C4 -171.1(4) . . . . ?
C1 C10 C11 C12 -179.4(5) . . . . ?
C1 C10 C15 C14 -179.5(5) . . . . ?
C2 C1 C10 C11 -28.6(7) . . . . ?
C2 C1 C10 C15 152.1(5) . . . . ?
C2 C3 C4 C5 -165.5(5) . . . . ?
C2 C3 C4 C9 16.5(7) . . . . ?
C3 C4 C5 C6 -178.6(5) . . . . ?
C3 C4 C9 C8 176.7(6) . . . . ?
C4 C5 C6 C7 1.1(10) . . . . ?
C5 C4 C9 C8 -1.3(9) . . . . ?
C5 C6 C7 C8 0.0(11) . . . . ?
C6 C7 C8 C9 -1.8(11) . . . . ?
C7 C8 C9 C4 2.5(11) . . . . ?
C9 C4 C5 C6 -0.5(9) . . . . ?
C10 C1 C2 C3 -178.1(4) . . . . ?
C10 C11 C12 C13 -0.2(9) . . . . ?
C11 C10 C15 C14 1.1(8) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
C12 C13 C14 C15 1.6(9) . . . . ?
C13 C14 C15 C10 -1.9(9) . . . . ?
C15 C10 C11 C12 -0.1(8) . . . . ?
C16 C17 C18 O4 -9.7(9) . . . . ?
C16 C17 C18 C19 169.2(5) . . . . ?
C16 C25 C26 C27 178.6(5) . . . . ?
C16 C25 C30 C29 -178.7(5) . . . . ?
C17 C16 C25 C26 -147.1(5) . . . . ?
C17 C16 C25 C30 33.1(7) . . . . ?
C17 C18 C19 C20 -22.2(8) . . . . ?
C17 C18 C19 C24 163.0(5) . . . . ?
C18 C19 C20 C21 -174.1(5) . . . . ?
C18 C19 C24 C23 175.2(6) . . . . ?
C19 C20 C21 C22 -0.9(10) . . . . ?
C20 C19 C24 C23 0.2(9) . . . . ?
C20 C21 C22 C23 0.1(11) . . . . ?
C21 C22 C23 C24 0.9(12) . . . . ?
C22 C23 C24 C19 -1.0(11) . . . . ?
C24 C19 C20 C21 0.8(9) . . . . ?
C25 C16 C17 C18 -174.0(5) . . . . ?
C25 C26 C27 C28 0.2(9) . . . . ?
C26 C25 C30 C29 1.6(8) . . . . ?
C26 C27 C28 C29 1.3(10) . . . . ?
C27 C28 C29 C30 -1.4(10) . . . . ?
C28 C29 C30 C25 -0.1(10) . . . . ?
C30 C25 C26 C27 -1.6(8) . . . . ?
C31 C32 C33 O6 -5.9(8) . . . . ?
C31 C32 C33 C34 172.0(4) . . . . ?
C31 C40 C41 C42 -177.6(5) . . . . ?
C31 C40 C45 C44 176.9(5) . . . . ?
C32 C31 C40 C41 -156.2(5) . . . . ?
C32 C31 C40 C45 27.8(7) . . . . ?
C32 C33 C34 C35 -24.4(6) . . . . ?
C32 C33 C34 C39 158.6(5) . . . . ?
C33 C34 C35 C36 -178.7(4) . . . . ?
C33 C34 C39 C38 179.5(5) . . . . ?
C34 C35 C36 C37 0.4(8) . . . . ?
C35 C34 C39 C38 2.4(8) . . . . ?
C35 C36 C37 C38 0.0(9) . . . . ?
C36 C37 C38 C39 0.7(9) . . . . ?
C37 C38 C39 C34 -2.0(9) . . . . ?
C39 C34 C35 C36 -1.6(7) . . . . ?
C40 C31 C32 C33 -172.4(5) . . . . ?
C40 C41 C42 C43 1.9(10) . . . . ?
C41 C40 C45 C44 0.9(8) . . . . ?
C41 C42 C43 C44 -1.6(11) . . . . ?
C42 C43 C44 C45 1.0(11) . . . . ?
C43 C44 C45 C40 -0.7(9) . . . . ?
C45 C40 C41 C42 -1.6(9) . . . . ?
C46 N1 C52 C52 93.6(6) . . . 2_766 ?
C46 C47 C51 C50 -179.5(6) . . . . ?
C47 N2 C48 C49 0.2(7) . . . . ?
C48 N2 C47 C46 179.3(4) . . . . ?
C48 N2 C47 C51 -1.5(7) . . . . ?
C48 C49 C50 C51 -1.3(10) . . . . ?
C49 C50 C51 C47 0.1(10) . . . . ?
C52 N1 C46 C47 179.0(4) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1460856'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_audit_creation_date             2016-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C104 H80 Gd2 N4 O12, 2(O)'
_chemical_formula_sum            'C104 H80 Gd2 N4 O14'
_chemical_formula_weight         1924.22
_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 0.0030 0.0020 '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'
Gd Gd -0.1650 3.9040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.2572(8)
_cell_length_b                   13.5997(7)
_cell_length_c                   14.1795(7)
_cell_angle_alpha                85.809(4)
_cell_angle_beta                 88.882(4)
_cell_angle_gamma                63.111(5)
_cell_volume                     2273.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6167
_cell_measurement_theta_min      3.0701
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16552
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.08
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00  112.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -       25.5830  178.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega  -97.00  -52.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -57.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega    8.00   43.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   57.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega  -44.00   42.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   57.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega -113.00  -66.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  178.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega  -46.00   42.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -19.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega  -78.00    2.00   1.0000   34.0400
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  111.0000  178.0000 80
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0120733000
_diffrn_orient_matrix_UB_12      0.0466906000
_diffrn_orient_matrix_UB_13      -0.0319680000
_diffrn_orient_matrix_UB_21      -0.0381399000
_diffrn_orient_matrix_UB_22      0.0348158000
_diffrn_orient_matrix_UB_23      0.0328348000
_diffrn_orient_matrix_UB_31      0.0447091000
_diffrn_orient_matrix_UB_32      0.0067383000
_diffrn_orient_matrix_UB_33      0.0204030000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7901
_reflns_number_total             9290
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.067
_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)+(0.0650P)²+2.3564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1260
_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
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Gd1 Gd 0.745688(18) 0.647007(18) 0.665899(15) 0.03874(9) Uani 1 d . . .
O1 O 0.5945(3) 0.6407(3) 0.7506(2) 0.0469(8) Uani 1 d . . .
O2 O 0.7967(3) 0.4583(3) 0.7045(2) 0.0479(8) Uani 1 d . . .
O3 O 0.9116(3) 0.6663(3) 0.6607(2) 0.0517(8) Uani 1 d . . .
O4 O 0.8146(3) 0.6218(3) 0.8225(2) 0.0520(8) Uani 1 d . . .
O5 O 0.7053(3) 0.7741(3) 0.5333(2) 0.0527(8) Uani 1 d . . .
O6 O 0.6553(3) 0.8233(3) 0.7182(2) 0.0533(8) Uani 1 d . . .
N1 N 0.8539(3) 0.5231(3) 0.5306(3) 0.0418(8) Uani 1 d . . .
N2 N 0.6221(3) 0.6129(3) 0.5392(3) 0.0436(9) Uani 1 d . . .
C1 C 0.5802(4) 0.5670(4) 0.7995(3) 0.0427(10) Uani 1 d . . .
C2 C 0.6507(4) 0.4540(4) 0.7993(3) 0.0475(11) Uani 1 d . . .
H2 H 0.6295 0.4069 0.8357 0.057 Uiso 1 calc . . R
C3 C 0.7506(4) 0.4059(4) 0.7489(3) 0.0423(10) Uani 1 d . . .
C4 C 0.8120(4) 0.2811(4) 0.7453(3) 0.0469(11) Uani 1 d . . .
C5 C 0.9222(5) 0.2313(5) 0.7139(4) 0.0588(13) Uani 1 d . . .
H5 H 0.9583 0.2747 0.6970 0.071 Uiso 1 calc . . R
C6 C 0.9797(6) 0.1184(5) 0.7070(5) 0.0752(18) Uani 1 d . . .
H6 H 1.0540 0.0864 0.6863 0.090 Uiso 1 calc . . R
C7 C 0.9269(6) 0.0532(5) 0.7307(5) 0.0797(19) Uani 1 d . . .
H7 H 0.9651 -0.0229 0.7263 0.096 Uiso 1 calc . . R
C8 C 0.8173(7) 0.1018(6) 0.7609(6) 0.091(2) Uani 1 d . . .
H8 H 0.7808 0.0583 0.7758 0.109 Uiso 1 calc . . R
C9 C 0.7605(5) 0.2138(5) 0.7693(5) 0.0712(17) Uani 1 d . . .
H9 H 0.6868 0.2449 0.7913 0.085 Uiso 1 calc . . R
C10 C 0.4769(4) 0.6077(4) 0.8595(3) 0.0463(11) Uani 1 d . . .
C11 C 0.4207(5) 0.5451(6) 0.8858(4) 0.0650(15) Uani 1 d . . .
H11 H 0.4473 0.4742 0.8656 0.078 Uiso 1 calc . . R
C12 C 0.3251(6) 0.5873(7) 0.9419(5) 0.079(2) Uani 1 d . . .
H12 H 0.2879 0.5448 0.9583 0.094 Uiso 1 calc . . R
C13 C 0.2857(5) 0.6912(7) 0.9731(4) 0.0768(19) Uani 1 d . . .
H13 H 0.2218 0.7193 1.0105 0.092 Uiso 1 calc . . R
C14 C 0.3409(6) 0.7538(7) 0.9486(5) 0.0807(19) Uani 1 d . . .
H14 H 0.3147 0.8242 0.9699 0.097 Uiso 1 calc . . R
C15 C 0.4365(5) 0.7116(5) 0.8920(4) 0.0594(14) Uani 1 d . . .
H15 H 0.4734 0.7544 0.8759 0.071 Uiso 1 calc . . R
C16 C 0.9562(4) 0.7027(4) 0.7195(4) 0.0464(11) Uani 1 d . . .
C17 C 0.9374(5) 0.7037(5) 0.8160(4) 0.0563(13) Uani 1 d . . .
H17 H 0.9686 0.7382 0.8517 0.068 Uiso 1 calc . . R
C18 C 0.8744(4) 0.6563(4) 0.8633(3) 0.0499(12) Uani 1 d . . .
C19 C 0.8773(5) 0.6443(4) 0.9698(4) 0.0546(13) Uani 1 d . . .
C20 C 0.7940(6) 0.6257(6) 1.0160(4) 0.0723(17) Uani 1 d . . .
H20 H 0.7342 0.6272 0.9816 0.087 Uiso 1 calc . . R
C21 C 0.7995(7) 0.6050(7) 1.1132(5) 0.094(2) Uani 1 d . . .
H21 H 0.7430 0.5931 1.1440 0.113 Uiso 1 calc . . R
C22 C 0.8881(9) 0.6017(7) 1.1647(5) 0.096(3) Uani 1 d . . .
H22 H 0.8916 0.5871 1.2300 0.115 Uiso 1 calc . . R
C23 C 0.9690(8) 0.6196(6) 1.1206(5) 0.089(2) Uani 1 d . . .
H23 H 1.0284 0.6176 1.1559 0.107 Uiso 1 calc . . R
C24 C 0.9661(6) 0.6412(5) 1.0224(4) 0.0701(17) Uani 1 d . . .
H24 H 1.0231 0.6533 0.9927 0.084 Uiso 1 calc . . R
C25 C 1.0344(4) 0.7466(4) 0.6778(4) 0.0490(11) Uani 1 d . . .
C26 C 1.0134(5) 0.7984(5) 0.5875(4) 0.0591(14) Uani 1 d . . .
H26 H 0.9521 0.8045 0.5524 0.071 Uiso 1 calc . . R
C27 C 1.0837(6) 0.8412(6) 0.5495(5) 0.0770(18) Uani 1 d . . .
H27 H 1.0689 0.8764 0.4890 0.092 Uiso 1 calc . . R
C28 C 1.1764(6) 0.8316(7) 0.6013(6) 0.084(2) Uani 1 d . . .
H28 H 1.2228 0.8612 0.5759 0.101 Uiso 1 calc . . R
C29 C 1.1986(6) 0.7787(6) 0.6896(6) 0.080(2) Uani 1 d . . .
H29 H 1.2613 0.7710 0.7237 0.097 Uiso 1 calc . . R
C30 C 1.1287(5) 0.7365(5) 0.7288(5) 0.0638(15) Uani 1 d . . .
H30 H 1.1442 0.7013 0.7893 0.077 Uiso 1 calc . . R
C31 C 0.6840(4) 0.8751(4) 0.5208(3) 0.0421(10) Uani 1 d . . .
C32 C 0.6554(4) 0.9472(4) 0.5930(4) 0.0494(11) Uani 1 d . . .
H32 H 0.6476 1.0180 0.5779 0.059 Uiso 1 calc . . R
C33 C 0.6378(4) 0.9195(4) 0.6858(4) 0.0454(11) Uani 1 d . . .
C34 C 0.5932(4) 1.0056(4) 0.7557(4) 0.0516(12) Uani 1 d . . .
C35 C 0.6143(6) 0.9752(6) 0.8513(4) 0.0692(16) Uani 1 d . . .
H35 H 0.6587 0.9014 0.8711 0.083 Uiso 1 calc . . R
C36 C 0.5703(8) 1.0530(8) 0.9177(5) 0.092(2) Uani 1 d . . .
H36 H 0.5846 1.0314 0.9817 0.110 Uiso 1 calc . . R
C37 C 0.5049(7) 1.1630(7) 0.8885(6) 0.093(2) Uani 1 d . . .
H37 H 0.4760 1.2158 0.9328 0.112 Uiso 1 calc . . R
C38 C 0.4832(7) 1.1937(6) 0.7950(6) 0.083(2) Uani 1 d . . .
H38 H 0.4385 1.2676 0.7758 0.099 Uiso 1 calc . . R
C39 C 0.5259(5) 1.1175(5) 0.7285(5) 0.0625(14) Uani 1 d . . .
H39 H 0.5101 1.1403 0.6647 0.075 Uiso 1 calc . . R
C40 C 0.6877(4) 0.9174(4) 0.4204(3) 0.0444(10) Uani 1 d . . .
C41 C 0.6256(4) 1.0281(4) 0.3904(4) 0.0506(12) Uani 1 d . . .
H41 H 0.5821 1.0787 0.4333 0.061 Uiso 1 calc . . R
C42 C 0.6282(5) 1.0637(5) 0.2966(4) 0.0605(14) Uani 1 d . . .
H42 H 0.5861 1.1380 0.2769 0.073 Uiso 1 calc . . R
C43 C 0.6927(6) 0.9898(6) 0.2327(4) 0.0691(16) Uani 1 d . . .
H43 H 0.6949 1.0142 0.1701 0.083 Uiso 1 calc . . R
C44 C 0.7531(6) 0.8811(6) 0.2610(4) 0.0713(17) Uani 1 d . . .
H44 H 0.7971 0.8314 0.2177 0.086 Uiso 1 calc . . R
C45 C 0.7497(5) 0.8437(5) 0.3543(4) 0.0608(14) Uani 1 d . . .
H45 H 0.7893 0.7688 0.3725 0.073 Uiso 1 calc . . R
C46 C 0.8005(4) 0.5010(4) 0.4697(4) 0.0504(12) Uani 1 d . . .
H46 H 0.8408 0.4504 0.4258 0.060 Uiso 1 calc . . R
C47 C 0.6762(4) 0.5533(4) 0.4663(3) 0.0484(11) Uani 1 d . . .
C48 C 0.5096(4) 0.6616(5) 0.5377(4) 0.0563(13) Uani 1 d . . .
H48 H 0.4715 0.7027 0.5880 0.068 Uiso 1 calc . . R
C49 C 0.4470(5) 0.6536(6) 0.4646(5) 0.0709(17) Uani 1 d . . .
H49 H 0.3684 0.6900 0.4652 0.085 Uiso 1 calc . . R
C50 C 0.5020(6) 0.5916(6) 0.3912(5) 0.0776(19) Uani 1 d . . .
H50 H 0.4615 0.5843 0.3417 0.093 Uiso 1 calc . . R
C51 C 0.6179(6) 0.5403(6) 0.3919(4) 0.0682(16) Uani 1 d . . .
H51 H 0.6571 0.4973 0.3429 0.082 Uiso 1 calc . . R
C52 C 0.9780(4) 0.4641(4) 0.5283(4) 0.0481(11) Uani 1 d . . .
H52A H 1.0017 0.3947 0.4993 0.058 Uiso 1 calc . . R
H52B H 1.0089 0.4478 0.5922 0.058 Uiso 1 calc . . R
O7 O 0.9457(9) 0.9356(7) 1.0073(6) 0.177(4) Uani 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
Gd1 O1 2.348(3) . ?
Gd1 O2 2.363(3) . ?
Gd1 O3 2.330(3) . ?
Gd1 O4 2.360(3) . ?
Gd1 O5 2.354(3) . ?
Gd1 O6 2.315(4) . ?
Gd1 N1 2.600(4) . ?
Gd1 N2 2.655(4) . ?
O1 C1 1.259(6) . ?
O2 C3 1.261(5) . ?
O3 C16 1.277(5) . ?
O4 C18 1.255(6) . ?
O5 C31 1.270(6) . ?
O6 C33 1.273(6) . ?
N1 C46 1.261(6) . ?
N1 C52 1.470(6) . ?
N2 C47 1.344(6) . ?
N2 C48 1.330(6) . ?
C1 C2 1.392(7) . ?
C1 C10 1.498(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(7) . ?
C3 C4 1.518(7) . ?
C4 C5 1.384(8) . ?
C4 C9 1.390(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(7) . ?
C10 C15 1.377(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(7) . ?
C16 C25 1.505(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(8) . ?
C18 C19 1.507(7) . ?
C19 C20 1.384(9) . ?
C19 C24 1.388(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.338(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.400(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(8) . ?
C25 C30 1.405(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.364(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.394(7) . ?
C31 C40 1.505(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(7) . ?
C33 C34 1.491(7) . ?
C34 C35 1.384(8) . ?
C34 C39 1.400(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.356(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.387(7) . ?
C40 C45 1.386(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.357(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.470(7) . ?
C47 C51 1.387(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.367(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.370(9) . ?
C51 H51 0.9300 . ?
C52 C52 1.524(10) 2_766 ?
C52 H52A 0.9700 . ?
C52 H52B 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
O1 Gd1 O2 73.38(12) . . ?
O1 Gd1 O4 79.27(12) . . ?
O1 Gd1 O5 118.72(12) . . ?
O1 Gd1 N1 126.04(12) . . ?
O1 Gd1 N2 74.64(12) . . ?
O2 Gd1 N1 67.54(12) . . ?
O2 Gd1 N2 79.58(12) . . ?
O3 Gd1 O1 150.60(12) . . ?
O3 Gd1 O2 107.48(13) . . ?
O3 Gd1 O4 72.40(12) . . ?
O3 Gd1 O5 80.06(13) . . ?
O3 Gd1 N1 78.22(12) . . ?
O3 Gd1 N2 134.76(12) . . ?
O4 Gd1 O2 78.03(12) . . ?
O4 Gd1 N1 124.67(12) . . ?
O4 Gd1 N2 149.50(12) . . ?
O5 Gd1 O2 140.43(12) . . ?
O5 Gd1 O4 138.97(12) . . ?
O5 Gd1 N1 76.64(12) . . ?
O5 Gd1 N2 69.37(12) . . ?
O6 Gd1 O1 78.20(12) . . ?
O6 Gd1 O2 144.94(12) . . ?
O6 Gd1 O3 87.71(13) . . ?
O6 Gd1 O4 76.88(13) . . ?
O6 Gd1 O5 72.12(12) . . ?
O6 Gd1 N1 147.51(12) . . ?
O6 Gd1 N2 112.24(12) . . ?
N1 Gd1 N2 63.10(12) . . ?
C1 O1 Gd1 134.9(3) . . ?
C3 O2 Gd1 135.0(3) . . ?
C16 O3 Gd1 131.6(3) . . ?
C18 O4 Gd1 133.1(3) . . ?
C31 O5 Gd1 134.7(3) . . ?
C33 O6 Gd1 135.7(3) . . ?
C46 N1 Gd1 120.0(3) . . ?
C46 N1 C52 116.9(4) . . ?
C52 N1 Gd1 122.5(3) . . ?
C47 N2 Gd1 117.7(3) . . ?
C48 N2 Gd1 123.8(3) . . ?
C48 N2 C47 118.1(4) . . ?
O1 C1 C2 125.0(4) . . ?
O1 C1 C10 115.5(4) . . ?
C2 C1 C10 119.5(4) . . ?
C1 C2 H2 117.4 . . ?
C1 C2 C3 125.1(4) . . ?
C3 C2 H2 117.4 . . ?
O2 C3 C2 125.0(5) . . ?
O2 C3 C4 115.4(4) . . ?
C2 C3 C4 119.6(4) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 C9 117.8(5) . . ?
C9 C4 C3 122.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(6) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(6) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.7(6) . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C1 123.4(5) . . ?
C15 C10 C1 118.5(5) . . ?
C15 C10 C11 118.1(5) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(7) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 121.1(6) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O3 C16 C17 124.8(5) . . ?
O3 C16 C25 115.6(4) . . ?
C17 C16 C25 119.6(4) . . ?
C16 C17 H17 117.9 . . ?
C16 C17 C18 124.3(5) . . ?
C18 C17 H17 117.9 . . ?
O4 C18 C17 124.2(5) . . ?
O4 C18 C19 116.5(5) . . ?
C17 C18 C19 119.3(5) . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 C24 119.0(5) . . ?
C24 C19 C18 122.2(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(8) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(7) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.3(7) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C16 119.9(4) . . ?
C26 C25 C30 118.9(5) . . ?
C30 C25 C16 121.3(5) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(7) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.3(6) . . ?
C29 C30 H30 119.8 . . ?
O5 C31 C32 124.3(4) . . ?
O5 C31 C40 116.1(4) . . ?
C32 C31 C40 119.6(4) . . ?
C31 C32 H32 118.1 . . ?
C33 C32 C31 123.9(5) . . ?
C33 C32 H32 118.1 . . ?
O6 C33 C32 124.9(5) . . ?
O6 C33 C34 114.8(5) . . ?
C32 C33 C34 120.3(5) . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 C39 117.8(5) . . ?
C39 C34 C33 122.2(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(7) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(7) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(7) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.1(7) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.5(6) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C31 121.8(5) . . ?
C45 C40 C31 119.6(5) . . ?
C45 C40 C41 118.5(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(6) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 C44 120.5(6) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
N1 C46 H46 119.1 . . ?
N1 C46 C47 121.8(5) . . ?
C47 C46 H46 119.1 . . ?
N2 C47 C46 116.8(4) . . ?
N2 C47 C51 121.8(5) . . ?
C51 C47 C46 121.4(5) . . ?
N2 C48 H48 118.6 . . ?
N2 C48 C49 122.7(6) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(6) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.9(5) . . ?
C51 C50 H50 120.6 . . ?
C47 C51 H51 120.3 . . ?
C50 C51 C47 119.4(6) . . ?
C50 C51 H51 120.3 . . ?
N1 C52 C52 109.1(5) . 2_766 ?
N1 C52 H52A 109.9 . . ?
N1 C52 H52B 109.9 . . ?
C52 C52 H52A 109.9 2_766 . ?
C52 C52 H52B 109.9 2_766 . ?
H52A C52 H52B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 C2 -15.5(7) . . . . ?
Gd1 O1 C1 C10 166.0(3) . . . . ?
Gd1 O2 C3 C2 -7.3(7) . . . . ?
Gd1 O2 C3 C4 173.0(3) . . . . ?
Gd1 O3 C16 C17 24.6(8) . . . . ?
Gd1 O3 C16 C25 -155.5(3) . . . . ?
Gd1 O4 C18 C17 -14.6(8) . . . . ?
Gd1 O4 C18 C19 165.7(3) . . . . ?
Gd1 O5 C31 C32 -14.6(7) . . . . ?
Gd1 O5 C31 C40 167.2(3) . . . . ?
Gd1 O6 C33 C32 12.7(8) . . . . ?
Gd1 O6 C33 C34 -168.5(3) . . . . ?
Gd1 N1 C46 C47 6.8(7) . . . . ?
Gd1 N1 C52 C52 -92.5(5) . . . 2_766 ?
Gd1 N2 C47 C46 7.2(6) . . . . ?
Gd1 N2 C47 C51 -173.5(4) . . . . ?
Gd1 N2 C48 C49 171.6(4) . . . . ?
O1 Gd1 O2 C3 -0.6(4) . . . . ?
O1 Gd1 O3 C16 -15.4(6) . . . . ?
O1 Gd1 O4 C18 -145.0(5) . . . . ?
O1 Gd1 O5 C31 85.9(5) . . . . ?
O1 Gd1 O6 C33 -145.6(5) . . . . ?
O1 Gd1 N1 C46 40.5(4) . . . . ?
O1 Gd1 N1 C52 -131.0(3) . . . . ?
O1 Gd1 N2 C47 -148.4(4) . . . . ?
O1 Gd1 N2 C48 39.6(4) . . . . ?
O1 C1 C2 C3 3.5(8) . . . . ?
O1 C1 C10 C11 152.1(5) . . . . ?
O1 C1 C10 C15 -29.2(6) . . . . ?
O2 Gd1 O1 C1 12.1(4) . . . . ?
O2 Gd1 O3 C16 -102.4(4) . . . . ?
O2 Gd1 O4 C18 139.9(5) . . . . ?
O2 Gd1 O5 C31 -175.4(4) . . . . ?
O2 Gd1 O6 C33 178.1(4) . . . . ?
O2 Gd1 N1 C46 87.4(4) . . . . ?
O2 Gd1 N1 C52 -84.1(3) . . . . ?
O2 Gd1 N2 C47 -73.0(4) . . . . ?
O2 Gd1 N2 C48 115.0(4) . . . . ?
O2 C3 C4 C5 14.0(6) . . . . ?
O2 C3 C4 C9 -163.6(5) . . . . ?
O3 Gd1 O1 C1 -84.2(5) . . . . ?
O3 Gd1 O2 C3 148.6(4) . . . . ?
O3 Gd1 O4 C18 27.0(5) . . . . ?
O3 Gd1 O5 C31 -70.0(5) . . . . ?
O3 Gd1 O6 C33 60.3(5) . . . . ?
O3 Gd1 N1 C46 -157.9(4) . . . . ?
O3 Gd1 N1 C52 30.6(3) . . . . ?
O3 Gd1 N2 C47 31.4(4) . . . . ?
O3 Gd1 N2 C48 -140.6(4) . . . . ?
O3 C16 C17 C18 5.7(9) . . . . ?
O3 C16 C25 C26 33.1(7) . . . . ?
O3 C16 C25 C30 -147.1(5) . . . . ?
O4 Gd1 O1 C1 -68.5(4) . . . . ?
O4 Gd1 O2 C3 81.6(4) . . . . ?
O4 Gd1 O3 C16 -31.6(4) . . . . ?
O4 Gd1 O5 C31 -21.9(6) . . . . ?
O4 Gd1 O6 C33 132.8(5) . . . . ?
O4 Gd1 N1 C46 143.4(4) . . . . ?
O4 Gd1 N1 C52 -28.1(4) . . . . ?
O4 Gd1 N2 C47 -116.3(4) . . . . ?
O4 Gd1 N2 C48 71.7(5) . . . . ?
O4 C18 C19 C20 -17.3(8) . . . . ?
O4 C18 C19 C24 156.7(5) . . . . ?
O5 Gd1 O1 C1 151.0(4) . . . . ?
O5 Gd1 O2 C3 -115.8(4) . . . . ?
O5 Gd1 O3 C16 117.6(5) . . . . ?
O5 Gd1 O4 C18 -23.2(6) . . . . ?
O5 Gd1 O6 C33 -20.0(4) . . . . ?
O5 Gd1 N1 C46 -75.5(4) . . . . ?
O5 Gd1 N1 C52 113.0(3) . . . . ?
O5 Gd1 N2 C47 82.1(4) . . . . ?
O5 Gd1 N2 C48 -89.9(4) . . . . ?
O5 C31 C32 C33 -5.4(8) . . . . ?
O5 C31 C40 C41 153.7(5) . . . . ?
O5 C31 C40 C45 -22.8(6) . . . . ?
O6 Gd1 O1 C1 -147.2(4) . . . . ?
O6 Gd1 O2 C3 36.5(5) . . . . ?
O6 Gd1 O3 C16 45.4(4) . . . . ?
O6 Gd1 O4 C18 -64.8(5) . . . . ?
O6 Gd1 O5 C31 20.8(4) . . . . ?
O6 Gd1 N1 C46 -91.7(4) . . . . ?
O6 Gd1 N1 C52 96.8(4) . . . . ?
O6 Gd1 N2 C47 141.5(3) . . . . ?
O6 Gd1 N2 C48 -30.4(4) . . . . ?
O6 C33 C34 C35 25.2(7) . . . . ?
O6 C33 C34 C39 -152.2(5) . . . . ?
N1 Gd1 O1 C1 56.8(4) . . . . ?
N1 Gd1 O2 C3 -142.6(4) . . . . ?
N1 Gd1 O3 C16 -164.1(5) . . . . ?
N1 Gd1 O4 C18 88.4(5) . . . . ?
N1 Gd1 O5 C31 -150.1(5) . . . . ?
N1 Gd1 O6 C33 -3.4(6) . . . . ?
N1 Gd1 N2 C47 -3.0(3) . . . . ?
N1 Gd1 N2 C48 -175.0(4) . . . . ?
N1 C46 C47 N2 -9.6(8) . . . . ?
N1 C46 C47 C51 171.1(5) . . . . ?
N2 Gd1 O1 C1 95.5(4) . . . . ?
N2 Gd1 O2 C3 -77.5(4) . . . . ?
N2 Gd1 O3 C16 165.0(4) . . . . ?
N2 Gd1 O4 C18 -176.5(4) . . . . ?
N2 Gd1 O5 C31 144.0(5) . . . . ?
N2 Gd1 O6 C33 -77.8(5) . . . . ?
N2 Gd1 N1 C46 -2.1(4) . . . . ?
N2 Gd1 N1 C52 -173.5(4) . . . . ?
N2 C47 C51 C50 1.5(9) . . . . ?
N2 C48 C49 C50 1.3(10) . . . . ?
C1 C2 C3 O2 7.8(8) . . . . ?
C1 C2 C3 C4 -172.5(4) . . . . ?
C1 C10 C11 C12 179.9(5) . . . . ?
C1 C10 C15 C14 -179.6(5) . . . . ?
C2 C1 C10 C11 -26.5(7) . . . . ?
C2 C1 C10 C15 152.2(5) . . . . ?
C2 C3 C4 C5 -165.8(5) . . . . ?
C2 C3 C4 C9 16.6(7) . . . . ?
C3 C4 C5 C6 -178.1(5) . . . . ?
C3 C4 C9 C8 176.9(6) . . . . ?
C4 C5 C6 C7 0.6(10) . . . . ?
C5 C4 C9 C8 -0.7(10) . . . . ?
C5 C6 C7 C8 0.1(11) . . . . ?
C6 C7 C8 C9 -1.2(12) . . . . ?
C7 C8 C9 C4 1.5(12) . . . . ?
C9 C4 C5 C6 -0.3(9) . . . . ?
C10 C1 C2 C3 -178.1(4) . . . . ?
C10 C11 C12 C13 -0.7(10) . . . . ?
C11 C10 C15 C14 -0.8(8) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C12 C13 C14 C15 0.3(10) . . . . ?
C13 C14 C15 C10 0.1(10) . . . . ?
C15 C10 C11 C12 1.1(8) . . . . ?
C16 C17 C18 O4 -10.7(9) . . . . ?
C16 C17 C18 C19 168.9(5) . . . . ?
C16 C25 C26 C27 178.6(5) . . . . ?
C16 C25 C30 C29 -179.1(6) . . . . ?
C17 C16 C25 C26 -147.0(5) . . . . ?
C17 C16 C25 C30 32.8(8) . . . . ?
C17 C18 C19 C20 163.0(6) . . . . ?
C17 C18 C19 C24 -23.0(8) . . . . ?
C18 C19 C20 C21 174.5(6) . . . . ?
C18 C19 C24 C23 -174.1(6) . . . . ?
C19 C20 C21 C22 -0.5(12) . . . . ?
C20 C19 C24 C23 -0.2(9) . . . . ?
C20 C21 C22 C23 0.5(13) . . . . ?
C21 C22 C23 C24 -0.3(12) . . . . ?
C22 C23 C24 C19 0.2(11) . . . . ?
C24 C19 C20 C21 0.3(10) . . . . ?
C25 C16 C17 C18 -174.2(5) . . . . ?
C25 C26 C27 C28 0.5(10) . . . . ?
C26 C25 C30 C29 0.6(9) . . . . ?
C26 C27 C28 C29 0.8(11) . . . . ?
C27 C28 C29 C30 -1.3(12) . . . . ?
C28 C29 C30 C25 0.7(11) . . . . ?
C30 C25 C26 C27 -1.2(9) . . . . ?
C31 C32 C33 O6 6.6(8) . . . . ?
C31 C32 C33 C34 -172.2(5) . . . . ?
C31 C40 C41 C42 -178.0(4) . . . . ?
C31 C40 C45 C44 179.3(5) . . . . ?
C32 C31 C40 C41 -24.6(7) . . . . ?
C32 C31 C40 C45 158.9(5) . . . . ?
C32 C33 C34 C35 -156.0(5) . . . . ?
C32 C33 C34 C39 26.6(7) . . . . ?
C33 C34 C35 C36 -177.6(6) . . . . ?
C33 C34 C39 C38 177.7(5) . . . . ?
C34 C35 C36 C37 -0.5(12) . . . . ?
C35 C34 C39 C38 0.3(9) . . . . ?
C35 C36 C37 C38 0.9(13) . . . . ?
C36 C37 C38 C39 -0.7(13) . . . . ?
C37 C38 C39 C34 0.1(11) . . . . ?
C39 C34 C35 C36 -0.1(9) . . . . ?
C40 C31 C32 C33 172.8(5) . . . . ?
C40 C41 C42 C43 -0.3(8) . . . . ?
C41 C40 C45 C44 2.7(8) . . . . ?
C41 C42 C43 C44 0.8(9) . . . . ?
C42 C43 C44 C45 0.4(10) . . . . ?
C43 C44 C45 C40 -2.3(10) . . . . ?
C45 C40 C41 C42 -1.4(7) . . . . ?
C46 N1 C52 C52 95.8(6) . . . 2_766 ?
C46 C47 C51 C50 -179.3(6) . . . . ?
C47 N2 C48 C49 -0.3(8) . . . . ?
C48 N2 C47 C46 179.6(5) . . . . ?
C48 N2 C47 C51 -1.1(8) . . . . ?
C48 C49 C50 C51 -0.9(11) . . . . ?
C49 C50 C51 C47 -0.5(10) . . . . ?
C52 N1 C46 C47 178.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
