# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_[(CpMe)2Y(Fc)]2
_database_code_depnum_ccdc_archive 'CCDC 1562966'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 Fe2 Y2'
_chemical_formula_sum            'C44 H46 Fe2 Y2'
_chemical_formula_weight         864.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         Y1Fe1C22H23
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4603(11)
_cell_length_b                   8.7867(8)
_cell_length_c                   17.6568(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.777(10)
_cell_angle_gamma                90
_cell_volume                     1711.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.3130
_cell_measurement_theta_min      4.1180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7617
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.483
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  47.00   1.00    7.47    --    8.81 -99.00  30.00   68
  2  ω    -62.00  28.00   1.00    7.47    --    8.81 -37.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0262778000
_diffrn_orient_matrix_UB_12      -0.0583250000
_diffrn_orient_matrix_UB_13      -0.0270076000
_diffrn_orient_matrix_UB_21      -0.0221258000
_diffrn_orient_matrix_UB_22      -0.0358085000
_diffrn_orient_matrix_UB_23      0.0293592000
_diffrn_orient_matrix_UB_31      -0.0544251000
_diffrn_orient_matrix_UB_32      0.0426721000
_diffrn_orient_matrix_UB_33      -0.0123278000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2690
_reflns_number_total             3454
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.68238(3) 0.60510(4) 0.53751(2) 0.01415(12) Uani 1 1 d . . . . .
Fe1 Fe 0.58040(5) 0.32372(7) 0.33814(3) 0.01799(16) Uani 1 1 d . . . . .
C1 C 0.5532(3) 0.4386(5) 0.4362(2) 0.0168(8) Uani 1 1 d . . . . .
C2 C 0.5310(3) 0.2761(5) 0.4364(2) 0.0177(9) Uani 1 1 d . . . . .
H2 H 0.5721 0.2086 0.4769 0.021 Uiso 1 1 calc R . . . .
C3 C 0.4384(3) 0.2306(5) 0.3672(2) 0.0201(9) Uani 1 1 d . . . . .
H3 H 0.4073 0.1307 0.3550 0.024 Uiso 1 1 calc R . . . .
C4 C 0.4023(3) 0.3634(5) 0.3205(2) 0.0213(9) Uani 1 1 d . . . . .
H4 H 0.3437 0.3686 0.2708 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4709(3) 0.4869(5) 0.3624(2) 0.0185(9) Uani 1 1 d . . . . .
H5 H 0.4636 0.5891 0.3441 0.022 Uiso 1 1 calc R . . . .
C6 C 0.7475(4) 0.3772(5) 0.3256(3) 0.0288(10) Uani 1 1 d . . . . .
H6 H 0.8004 0.4538 0.3537 0.035 Uiso 1 1 calc R . . . .
C7 C 0.7446(4) 0.2241(6) 0.3491(3) 0.0328(11) Uani 1 1 d . . . . .
H7 H 0.7947 0.1793 0.3956 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6531(4) 0.1493(6) 0.2905(3) 0.0372(13) Uani 1 1 d . . . . .
H8 H 0.6309 0.0452 0.2907 0.045 Uiso 1 1 calc R . . . .
C9 C 0.6010(4) 0.2568(6) 0.2320(3) 0.0357(12) Uani 1 1 d . . . . .
H9 H 0.5375 0.2377 0.1857 0.043 Uiso 1 1 calc R . . . .
C10 C 0.6590(4) 0.3970(6) 0.2537(2) 0.0291(10) Uani 1 1 d . . . . .
H10 H 0.6415 0.4892 0.2248 0.035 Uiso 1 1 calc R . . . .
C11 C 0.8788(3) 0.5419(5) 0.6596(2) 0.0225(9) Uani 1 1 d . . . . .
C12 C 0.9170(3) 0.5341(6) 0.5914(2) 0.0273(10) Uani 1 1 d . . . . .
H12 H 0.9719 0.6025 0.5774 0.033 Uiso 1 1 calc R . . . .
C13 C 0.8618(4) 0.4102(6) 0.5471(3) 0.0321(11) Uani 1 1 d . . . . .
H13 H 0.8714 0.3803 0.4974 0.039 Uiso 1 1 calc R . . . .
C14 C 0.7897(4) 0.3370(5) 0.5884(3) 0.0302(11) Uani 1 1 d . . . . .
H14 H 0.7417 0.2486 0.5719 0.036 Uiso 1 1 calc R . . . .
C15 C 0.8011(3) 0.4176(5) 0.6583(2) 0.0235(10) Uani 1 1 d . . . . .
H15 H 0.7628 0.3926 0.6981 0.028 Uiso 1 1 calc R . . . .
C16 C 0.9187(4) 0.6557(6) 0.7252(3) 0.0404(12) Uani 1 1 d . . . . .
H16A H 0.8673 0.7465 0.7130 0.061 Uiso 1 1 calc GR . . . .
H16B H 1.0033 0.6842 0.7309 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.9115 0.6106 0.7745 0.061 Uiso 1 1 calc GR . . . .
C17 C 0.7986(4) 0.8698(5) 0.5160(2) 0.0256(10) Uani 1 1 d . . . . .
C18 C 0.8047(4) 0.7719(5) 0.4541(2) 0.0252(10) Uani 1 1 d . . . . .
H18 H 0.8767 0.7282 0.4469 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6885(4) 0.7495(5) 0.4053(2) 0.0223(9) Uani 1 1 d . . . . .
H19 H 0.6677 0.6887 0.3591 0.027 Uiso 1 1 calc R . . . .
C20 C 0.6076(4) 0.8320(5) 0.4359(2) 0.0225(9) Uani 1 1 d . . . . .
H20 H 0.5222 0.8374 0.4146 0.027 Uiso 1 1 calc R . . . .
C21 C 0.6766(4) 0.9057(5) 0.5045(2) 0.0236(9) Uani 1 1 d . . . . .
H21 H 0.6449 0.9695 0.5376 0.028 Uiso 1 1 calc R . . . .
C22 C 0.9034(4) 0.9383(6) 0.5765(3) 0.0381(12) Uani 1 1 d . . . . .
H22A H 0.8793 0.9594 0.6246 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.9277 1.0334 0.5560 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.9717 0.8669 0.5883 0.057 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C1 2.468(4) . ?
Y1 C2 2.809(4) 3_666 ?
Y1 C11 2.717(4) . ?
Y1 C12 2.671(4) . ?
Y1 C13 2.646(4) . ?
Y1 C14 2.696(4) . ?
Y1 C15 2.745(4) . ?
Y1 C17 2.757(4) . ?
Y1 C18 2.721(4) . ?
Y1 C19 2.675(4) . ?
Y1 C20 2.662(4) . ?
Y1 C21 2.701(4) . ?
Fe1 C1 2.099(4) . ?
Fe1 C2 2.010(4) . ?
Fe1 C3 2.009(4) . ?
Fe1 C4 2.009(4) . ?
Fe1 C5 2.026(4) . ?
Fe1 C6 2.041(4) . ?
Fe1 C7 2.036(4) . ?
Fe1 C8 2.033(4) . ?
Fe1 C9 2.039(4) . ?
Fe1 C10 2.044(4) . ?
C1 Y1 2.887(3) 3_666 ?
C1 C2 1.450(5) . ?
C1 C5 1.449(5) . ?
C2 Y1 2.809(4) 3_666 ?
C2 H2 0.9500 . ?
C2 C3 1.440(5) . ?
C3 Y1 2.846(4) 3_666 ?
C3 H3 0.9500 . ?
C3 C4 1.424(6) . ?
C4 Y1 2.938(4) 3_666 ?
C4 H4 0.9500 . ?
C4 C5 1.424(6) . ?
C5 Y1 2.924(4) 3_666 ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.410(6) . ?
C6 C10 1.404(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.418(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(6) . ?
C11 C15 1.405(6) . ?
C11 C16 1.505(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(6) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.408(6) . ?
C17 C21 1.393(6) . ?
C17 C22 1.499(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.411(6) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Y1 C2 87.81(11) . 3_666 ?
C1 Y1 C11 131.14(13) . . ?
C1 Y1 C12 117.85(13) . . ?
C1 Y1 C13 88.00(13) . . ?
C1 Y1 C14 81.53(13) . . ?
C1 Y1 C15 106.26(13) . . ?
C1 Y1 C17 128.13(13) . . ?
C1 Y1 C18 102.87(12) . . ?
C1 Y1 C19 78.56(13) . . ?
C1 Y1 C20 86.33(13) . . ?
C1 Y1 C21 116.65(13) . . ?
C11 Y1 C2 121.06(11) . 3_666 ?
C11 Y1 C15 29.81(12) . . ?
C11 Y1 C17 87.41(13) . . ?
C11 Y1 C18 95.86(13) . . ?
C12 Y1 C2 149.90(12) . 3_666 ?
C12 Y1 C11 29.90(12) . . ?
C12 Y1 C14 49.72(14) . . ?
C12 Y1 C15 49.07(13) . . ?
C12 Y1 C17 76.64(14) . . ?
C12 Y1 C18 72.65(13) . . ?
C12 Y1 C19 99.14(13) . . ?
C12 Y1 C21 105.57(14) . . ?
C13 Y1 C2 157.81(14) . 3_666 ?
C13 Y1 C11 49.86(13) . . ?
C13 Y1 C12 30.29(14) . . ?
C13 Y1 C14 30.35(14) . . ?
C13 Y1 C15 49.43(13) . . ?
C13 Y1 C17 99.14(14) . . ?
C13 Y1 C18 82.96(14) . . ?
C13 Y1 C19 99.11(13) . . ?
C13 Y1 C20 129.03(14) . . ?
C13 Y1 C21 128.30(14) . . ?
C14 Y1 C2 127.48(13) . 3_666 ?
C14 Y1 C11 49.66(13) . . ?
C14 Y1 C15 29.76(13) . . ?
C14 Y1 C17 126.12(13) . . ?
C14 Y1 C18 113.31(14) . . ?
C14 Y1 C21 155.29(13) . . ?
C15 Y1 C2 111.42(11) . 3_666 ?
C15 Y1 C17 117.22(13) . . ?
C17 Y1 C2 100.58(12) . 3_666 ?
C18 Y1 C2 119.21(12) . 3_666 ?
C18 Y1 C15 121.63(12) . . ?
C18 Y1 C17 29.78(13) . . ?
C19 Y1 C2 101.39(12) . 3_666 ?
C19 Y1 C11 125.22(12) . . ?
C19 Y1 C14 125.98(13) . . ?
C19 Y1 C15 146.90(12) . . ?
C19 Y1 C17 49.56(13) . . ?
C19 Y1 C18 29.82(12) . . ?
C19 Y1 C21 49.68(13) . . ?
C20 Y1 C2 72.38(12) . 3_666 ?
C20 Y1 C11 137.13(13) . . ?
C20 Y1 C12 121.54(13) . . ?
C20 Y1 C14 155.89(14) . . ?
C20 Y1 C15 166.76(13) . . ?
C20 Y1 C17 49.81(13) . . ?
C20 Y1 C18 49.52(12) . . ?
C20 Y1 C19 30.33(12) . . ?
C20 Y1 C21 30.49(13) . . ?
C21 Y1 C2 72.58(12) . 3_666 ?
C21 Y1 C11 109.72(13) . . ?
C21 Y1 C15 137.07(13) . . ?
C21 Y1 C17 29.55(12) . . ?
C21 Y1 C18 48.92(13) . . ?
C2 Fe1 C1 41.26(15) . . ?
C2 Fe1 C5 68.20(16) . . ?
C2 Fe1 C6 129.35(17) . . ?
C2 Fe1 C7 107.38(17) . . ?
C2 Fe1 C8 116.35(19) . . ?
C2 Fe1 C9 149.77(19) . . ?
C2 Fe1 C10 168.09(16) . . ?
C3 Fe1 C1 70.92(15) . . ?
C3 Fe1 C2 42.00(15) . . ?
C3 Fe1 C4 41.52(17) . . ?
C3 Fe1 C5 69.09(16) . . ?
C3 Fe1 C6 166.02(18) . . ?
C3 Fe1 C7 126.34(18) . . ?
C3 Fe1 C8 104.49(18) . . ?
C3 Fe1 C9 114.95(17) . . ?
C3 Fe1 C10 149.63(17) . . ?
C4 Fe1 C1 70.88(15) . . ?
C4 Fe1 C2 69.97(16) . . ?
C4 Fe1 C5 41.31(16) . . ?
C4 Fe1 C6 152.42(18) . . ?
C4 Fe1 C7 164.30(19) . . ?
C4 Fe1 C8 125.44(18) . . ?
C4 Fe1 C9 105.91(18) . . ?
C4 Fe1 C10 117.55(17) . . ?
C5 Fe1 C1 41.08(14) . . ?
C5 Fe1 C6 120.88(17) . . ?
C5 Fe1 C7 153.31(18) . . ?
C5 Fe1 C8 165.48(18) . . ?
C5 Fe1 C9 129.18(19) . . ?
C5 Fe1 C10 110.64(18) . . ?
C6 Fe1 C1 109.43(16) . . ?
C6 Fe1 C10 40.20(16) . . ?
C7 Fe1 C1 117.97(17) . . ?
C7 Fe1 C6 40.46(18) . . ?
C7 Fe1 C9 68.16(19) . . ?
C7 Fe1 C10 67.99(19) . . ?
C8 Fe1 C1 150.85(19) . . ?
C8 Fe1 C6 68.06(18) . . ?
C8 Fe1 C7 40.80(18) . . ?
C8 Fe1 C9 40.4(2) . . ?
C8 Fe1 C10 67.9(2) . . ?
C9 Fe1 C1 167.8(2) . . ?
C9 Fe1 C6 67.67(17) . . ?
C9 Fe1 C10 40.18(18) . . ?
C10 Fe1 C1 130.07(17) . . ?
Y1 C1 Y1 111.42(13) . 3_666 ?
Fe1 C1 Y1 115.06(15) . 3_666 ?
Fe1 C1 Y1 133.52(16) . . ?
C2 C1 Y1 72.29(19) . 3_666 ?
C2 C1 Y1 130.8(3) . . ?
C2 C1 Fe1 66.1(2) . . ?
C5 C1 Y1 126.4(3) . . ?
C5 C1 Y1 77.0(2) . 3_666 ?
C5 C1 Fe1 66.8(2) . . ?
C5 C1 C2 102.6(3) . . ?
Y1 C2 H2 112.6 3_666 . ?
Fe1 C2 Y1 121.75(17) . 3_666 ?
Fe1 C2 H2 125.5 . . ?
C1 C2 Y1 78.2(2) . 3_666 ?
C1 C2 Fe1 72.7(2) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 Y1 76.7(2) . 3_666 ?
C3 C2 Fe1 68.9(2) . . ?
C3 C2 C1 111.1(3) . . ?
C3 C2 H2 124.4 . . ?
Y1 C3 H3 112.9 3_666 . ?
Fe1 C3 Y1 120.17(18) . 3_666 ?
Fe1 C3 H3 126.8 . . ?
C2 C3 Y1 73.8(2) . 3_666 ?
C2 C3 Fe1 69.1(2) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Y1 79.4(2) . 3_666 ?
C4 C3 Fe1 69.3(2) . . ?
C4 C3 C2 107.1(4) . . ?
C4 C3 H3 126.4 . . ?
Y1 C4 H4 117.9 3_666 . ?
Fe1 C4 Y1 116.18(16) . 3_666 ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Y1 72.2(2) . 3_666 ?
C3 C4 Fe1 69.2(2) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 Y1 75.4(2) . 3_666 ?
C5 C4 Fe1 70.0(2) . . ?
C5 C4 C3 106.9(3) . . ?
C5 C4 H4 126.5 . . ?
Y1 C5 H5 117.0 3_666 . ?
Fe1 C5 Y1 116.13(17) . 3_666 ?
Fe1 C5 H5 126.8 . . ?
C1 C5 Y1 74.1(2) . 3_666 ?
C1 C5 Fe1 72.2(2) . . ?
C1 C5 H5 123.9 . . ?
C4 C5 Y1 76.5(2) . 3_666 ?
C4 C5 Fe1 68.7(2) . . ?
C4 C5 C1 112.1(4) . . ?
C4 C5 H5 123.9 . . ?
Fe1 C6 H6 126.2 . . ?
C7 C6 Fe1 69.6(2) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 Fe1 70.0(2) . . ?
C10 C6 H6 125.8 . . ?
C10 C6 C7 108.3(4) . . ?
Fe1 C7 H7 125.8 . . ?
C6 C7 Fe1 70.0(2) . . ?
C6 C7 H7 126.3 . . ?
C6 C7 C8 107.5(4) . . ?
C8 C7 Fe1 69.5(2) . . ?
C8 C7 H7 126.3 . . ?
Fe1 C8 H8 125.8 . . ?
C7 C8 Fe1 69.7(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 70.0(3) . . ?
C9 C8 C7 107.8(4) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 69.5(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 70.1(2) . . ?
C10 C9 C8 108.3(4) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 126.1 . . ?
C6 C10 Fe1 69.8(2) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 69.7(2) . . ?
C9 C10 C6 108.1(4) . . ?
C9 C10 H10 125.9 . . ?
C12 C11 Y1 73.2(2) . . ?
C12 C11 C15 107.2(4) . . ?
C12 C11 C16 126.7(4) . . ?
C15 C11 Y1 76.2(2) . . ?
C15 C11 C16 126.0(4) . . ?
C16 C11 Y1 119.2(3) . . ?
Y1 C12 H12 115.7 . . ?
C11 C12 Y1 76.9(2) . . ?
C11 C12 H12 125.6 . . ?
C13 C12 Y1 73.9(2) . . ?
C13 C12 C11 108.9(4) . . ?
C13 C12 H12 125.6 . . ?
Y1 C13 H13 113.7 . . ?
C12 C13 Y1 75.8(2) . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 108.0(4) . . ?
C14 C13 Y1 76.8(2) . . ?
C14 C13 H13 126.0 . . ?
Y1 C14 H14 116.0 . . ?
C13 C14 Y1 72.9(2) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 Y1 77.1(2) . . ?
C15 C14 C13 107.5(4) . . ?
C15 C14 H14 126.3 . . ?
Y1 C15 H15 118.8 . . ?
C11 C15 Y1 74.0(2) . . ?
C11 C15 H15 125.8 . . ?
C14 C15 Y1 73.2(2) . . ?
C14 C15 C11 108.4(4) . . ?
C14 C15 H15 125.8 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Y1 73.7(2) . . ?
C18 C17 C22 126.8(4) . . ?
C21 C17 Y1 73.0(2) . . ?
C21 C17 C18 106.6(4) . . ?
C21 C17 C22 126.2(4) . . ?
C22 C17 Y1 124.4(3) . . ?
Y1 C18 H18 116.7 . . ?
C17 C18 Y1 76.5(2) . . ?
C17 C18 H18 125.5 . . ?
C19 C18 Y1 73.2(2) . . ?
C19 C18 C17 109.1(4) . . ?
C19 C18 H18 125.5 . . ?
Y1 C19 H19 115.0 . . ?
C18 C19 Y1 76.9(2) . . ?
C18 C19 H19 125.9 . . ?
C18 C19 C20 108.2(4) . . ?
C20 C19 Y1 74.4(2) . . ?
C20 C19 H19 125.9 . . ?
Y1 C20 H20 114.4 . . ?
C19 C20 Y1 75.3(2) . . ?
C19 C20 H20 126.4 . . ?
C19 C20 C21 107.2(4) . . ?
C21 C20 Y1 76.3(2) . . ?
C21 C20 H20 126.4 . . ?
Y1 C21 H21 115.9 . . ?
C17 C21 Y1 77.4(2) . . ?
C17 C21 C20 109.1(4) . . ?
C17 C21 H21 125.5 . . ?
C20 C21 Y1 73.2(2) . . ?
C20 C21 H21 125.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.752
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_(CpMe)2Y(IMes')
_database_code_depnum_ccdc_archive 'CCDC 1562967'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H37 N2 Y'
_chemical_formula_sum            'C33 H37 N2 Y'
_chemical_formula_weight         550.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         Y1N2C33H37
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.8886(16)
_cell_length_b                   14.8409(10)
_cell_length_c                   22.412(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.351(10)
_cell_angle_gamma                90
_cell_volume                     5578.7(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5844
_cell_measurement_temperature    150.01(12)
_cell_measurement_theta_max      26.8050
_cell_measurement_theta_min      3.5940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10178
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  43.00   1.00    7.50    --   18.86 -37.00 -60.00   68
  2  ω     48.00  80.00   1.00    7.50    --   18.86  37.00-120.00   32
  3  ω     52.00  78.00   1.00    7.50    --   18.86  57.00-120.00   26
  4  ω      6.00  40.00   1.00    7.50    --   18.86  57.00-120.00   34
  5  ω     -6.00  22.00   1.00    7.50    --   18.86  37.00-120.00   28
  6  ω    -53.00  88.00   1.00    7.50    --   18.86   0.00-180.00  141
  7  ω     55.00  87.00   1.00    7.50    --   18.86-178.00 -90.00   32
  8  ω    -94.00 -38.00   1.00    7.50    --  -17.77-178.00  60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0364052000
_diffrn_orient_matrix_UB_12      -0.0222656000
_diffrn_orient_matrix_UB_13      0.0034957000
_diffrn_orient_matrix_UB_21      -0.0111600000
_diffrn_orient_matrix_UB_22      -0.0026574000
_diffrn_orient_matrix_UB_23      -0.0335483000
_diffrn_orient_matrix_UB_31      0.0184768000
_diffrn_orient_matrix_UB_32      0.0422149000
_diffrn_orient_matrix_UB_33      -0.0002388000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6968
_reflns_number_total             10178
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.019
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10178
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+79.1563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2279
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.725(3)
 0.275(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C43(H43A,H43B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
  C39(H39), C41(H41), C48(H48), C50(H50), C56(H56), C57(H57), C58(H58),
 C59(H59), C62(H62), C63(H63), C64(H64), C65(H65)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C33(H33A,H33B,H33C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.18327(5) 0.66117(6) 0.10969(4) 0.0141(2) Uani 1 1 d . . . . .
N1 N 0.0302(5) 0.6812(5) -0.0308(4) 0.0162(17) Uani 1 1 d . . . . .
N2 N 0.0037(4) 0.7878(5) 0.0231(4) 0.0138(16) Uani 1 1 d . . . . .
C1 C 0.0621(5) 0.7277(6) 0.0245(4) 0.0140(19) Uani 1 1 d . . . . .
C2 C -0.0638(6) 0.7754(6) -0.0311(5) 0.021(2) Uani 1 1 d . . . . .
H2 H -0.1112 0.8078 -0.0423 0.025 Uiso 1 1 calc R . . . .
C3 C -0.0470(6) 0.7085(6) -0.0634(5) 0.021(2) Uani 1 1 d . . . . .
H3 H -0.0812 0.6843 -0.1014 0.025 Uiso 1 1 calc R . . . .
C4 C 0.0728(5) 0.6114(6) -0.0516(4) 0.015(2) Uani 1 1 d . . . . .
C5 C 0.1053(5) 0.5384(6) -0.0111(4) 0.0135(19) Uani 1 1 d . . . . .
C6 C 0.1453(6) 0.4727(6) -0.0349(5) 0.019(2) Uani 1 1 d . . . . .
H6 H 0.1643 0.4208 -0.0112 0.022 Uiso 1 1 calc R . . . .
C7 C 0.1572(5) 0.4840(6) -0.0932(4) 0.015(2) Uani 1 1 d . . . . .
C8 C 0.1269(6) 0.5590(6) -0.1289(4) 0.019(2) Uani 1 1 d . . . . .
H8 H 0.1344 0.5664 -0.1676 0.023 Uiso 1 1 calc R . . . .
C9 C 0.0852(6) 0.6245(6) -0.1091(4) 0.016(2) Uani 1 1 d . . . . .
C10 C 0.1049(5) 0.5311(6) 0.0541(4) 0.0149(19) Uani 1 1 d . . . . .
H10A H 0.1293 0.4751 0.0737 0.018 Uiso 1 1 calc R . . . .
H10B H 0.0509 0.5338 0.0546 0.018 Uiso 1 1 calc R . . . .
C11 C 0.2060(7) 0.4144(7) -0.1123(5) 0.031(3) Uani 1 1 d . . . . .
H11A H 0.2576 0.4389 -0.1072 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.1794 0.3979 -0.1561 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.2122 0.3620 -0.0859 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.0558(7) 0.7079(7) -0.1503(5) 0.027(2) Uani 1 1 d . . . . .
H12A H 0.0004 0.7009 -0.1753 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.0859 0.7154 -0.1780 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.0627 0.7600 -0.1235 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.0149(6) 0.8583(6) 0.0699(5) 0.019(2) Uani 1 1 d . . . . .
C14 C 0.0664(6) 0.9288(6) 0.0691(5) 0.022(2) Uani 1 1 d . . . . .
C15 C 0.0800(7) 0.9955(7) 0.1163(5) 0.030(3) Uani 1 1 d . . . . .
H15 H 0.1156 1.0420 0.1180 0.036 Uiso 1 1 calc R . . . .
C16 C 0.0417(7) 0.9932(7) 0.1603(5) 0.028(3) Uani 1 1 d . . . . .
C17 C -0.0103(7) 0.9240(7) 0.1576(5) 0.029(3) Uani 1 1 d . . . . .
H17 H -0.0362 0.9230 0.1871 0.034 Uiso 1 1 calc R . . . .
C18 C -0.0262(6) 0.8546(6) 0.1121(5) 0.021(2) Uani 1 1 d . . . . .
C19 C 0.1051(6) 0.9353(7) 0.0195(5) 0.027(2) Uani 1 1 d . . . . .
H19A H 0.1540 0.9018 0.0333 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.1161 0.9973 0.0136 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.0699 0.9110 -0.0199 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.0558(8) 1.0687(8) 0.2094(6) 0.044(3) Uani 1 1 d . . . . .
H20A H 0.1100 1.0889 0.2218 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.0456 1.0465 0.2461 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.0205 1.1180 0.1912 0.067 Uiso 1 1 calc GR . . . .
C21 C -0.0843(6) 0.7819(7) 0.1118(5) 0.032(3) Uani 1 1 d . . . . .
H21A H -0.1375 0.8021 0.0887 0.048 Uiso 1 1 calc GR . . . .
H21B H -0.0797 0.7678 0.1547 0.048 Uiso 1 1 calc GR . . . .
H21C H -0.0731 0.7290 0.0917 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.1420(6) 0.5868(7) 0.2032(5) 0.023(2) Uani 1 1 d . . . . .
C23 C 0.0982(6) 0.6669(8) 0.1873(5) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.0430 0.6707 0.1692 0.034 Uiso 1 1 calc R . . . .
C24 C 0.1501(7) 0.7399(8) 0.2028(5) 0.032(3) Uani 1 1 d . . . . .
H24 H 0.1358 0.8003 0.1963 0.038 Uiso 1 1 calc R . . . .
C25 C 0.2281(6) 0.7061(7) 0.2300(5) 0.026(2) Uani 1 1 d . . . . .
H25 H 0.2744 0.7402 0.2455 0.031 Uiso 1 1 calc R . . . .
C26 C 0.2235(6) 0.6114(7) 0.2296(4) 0.022(2) Uani 1 1 d . . . . .
H26 H 0.2664 0.5719 0.2441 0.026 Uiso 1 1 calc R . . . .
C27 C 0.1095(7) 0.4930(7) 0.1984(5) 0.034(3) Uani 1 1 d . . . . .
H27A H 0.0604 0.4893 0.1629 0.051 Uiso 1 1 calc GR . . . .
H27B H 0.1000 0.4782 0.2369 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.1473 0.4513 0.1924 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.3083(6) 0.7618(6) 0.1106(5) 0.019(2) Uani 1 1 d . . . . .
C29 C 0.3392(6) 0.6803(7) 0.1389(5) 0.024(2) Uani 1 1 d . . . . .
H29 H 0.3703 0.6725 0.1815 0.029 Uiso 1 1 calc R . . . .
C30 C 0.3170(6) 0.6135(7) 0.0947(5) 0.022(2) Uani 1 1 d . U . . .
H30 H 0.3306 0.5530 0.1026 0.026 Uiso 1 1 calc R . . . .
C31 C 0.2705(6) 0.6492(6) 0.0356(5) 0.019(2) Uani 1 1 d . . . . .
H31 H 0.2483 0.6182 -0.0026 0.023 Uiso 1 1 calc R . . . .
C32 C 0.2645(6) 0.7428(6) 0.0465(5) 0.021(2) Uani 1 1 d . . . . .
H32 H 0.2362 0.7847 0.0161 0.025 Uiso 1 1 calc R . . . .
C33 C 0.3205(7) 0.8538(7) 0.1418(6) 0.035(3) Uani 1 1 d . . . . .
H33A H 0.2717 0.8735 0.1465 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.3360 0.8960 0.1158 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.3616 0.8503 0.1829 0.052 Uiso 1 1 calc GR . . . .
Y2 Y 0.58842(5) 0.66623(6) 0.39267(4) 0.0165(2) Uani 1 1 d . . . . .
N3 N 0.4786(5) 0.7855(5) 0.4784(4) 0.0180(18) Uani 1 1 d . . . . .
N4 N 0.5576(4) 0.6837(5) 0.5329(4) 0.0160(17) Uani 1 1 d . . . . .
C34 C 0.5387(6) 0.7297(6) 0.4774(5) 0.019(2) Uani 1 1 d . . . . .
C35 C 0.5092(6) 0.7081(6) 0.5666(4) 0.018(2) Uani 1 1 d . . . . .
H35 H 0.5102 0.6840 0.6051 0.021 Uiso 1 1 calc R . . . .
C36 C 0.4610(6) 0.7725(6) 0.5336(5) 0.019(2) Uani 1 1 d . . . . .
H36 H 0.4227 0.8031 0.5451 0.023 Uiso 1 1 calc R . . . .
C37 C 0.6213(6) 0.6172(6) 0.5540(5) 0.018(2) Uani 1 1 d . . . . .
C38 C 0.6194(6) 0.5436(6) 0.5135(5) 0.016(2) Uani 1 1 d . . . . .
C39 C 0.6831(6) 0.4818(6) 0.5373(5) 0.020(2) Uani 1 1 d . . . . .
H39 H 0.6837 0.4314 0.5128 0.025 Uiso 1 1 calc R . . . .
C40 C 0.7448(6) 0.4920(6) 0.5951(4) 0.015(2) Uani 1 1 d . . . . .
C41 C 0.7437(6) 0.5684(6) 0.6313(4) 0.019(2) Uani 1 1 d . . . . .
H41 H 0.7850 0.5774 0.6698 0.023 Uiso 1 1 calc R . . . .
C42 C 0.6826(6) 0.6314(6) 0.6112(5) 0.022(2) Uani 1 1 d . . . . .
C43 C 0.5624(6) 0.5335(6) 0.4493(5) 0.022(2) Uani 1 1 d . . . . .
H43A H 0.5081 0.5340 0.4492 0.026 Uiso 1 1 calc R . . . .
H43B H 0.5715 0.4779 0.4301 0.026 Uiso 1 1 calc R . . . .
C44 C 0.8147(6) 0.4284(7) 0.6174(5) 0.025(2) Uani 1 1 d . . . . .
H44A H 0.8081 0.3817 0.5864 0.038 Uiso 1 1 calc GR . . . .
H44B H 0.8175 0.4020 0.6572 0.038 Uiso 1 1 calc GR . . . .
H44C H 0.8630 0.4609 0.6229 0.038 Uiso 1 1 calc GR . . . .
C45 C 0.6863(7) 0.7142(7) 0.6525(5) 0.030(3) Uani 1 1 d . . . . .
H45A H 0.6653 0.7654 0.6258 0.045 Uiso 1 1 calc GR . . . .
H45B H 0.7407 0.7257 0.6786 0.045 Uiso 1 1 calc GR . . . .
H45C H 0.6553 0.7036 0.6792 0.045 Uiso 1 1 calc GR . . . .
C46 C 0.4388(6) 0.8504(6) 0.4296(5) 0.019(2) Uani 1 1 d . . . . .
C47 C 0.4810(6) 0.9244(7) 0.4204(5) 0.024(2) Uani 1 1 d . . . . .
C48 C 0.4410(7) 0.9853(7) 0.3718(5) 0.031(3) Uani 1 1 d . . . . .
H48 H 0.4677 1.0361 0.3652 0.038 Uiso 1 1 calc R . . . .
C49 C 0.3613(7) 0.9707(7) 0.3331(5) 0.034(3) Uani 1 1 d . . . . .
C50 C 0.3219(7) 0.8958(7) 0.3435(5) 0.029(3) Uani 1 1 d . . . . .
H50 H 0.2690 0.8864 0.3179 0.035 Uiso 1 1 calc R . . . .
C51 C 0.3589(6) 0.8338(7) 0.3913(5) 0.024(2) Uani 1 1 d . . . . .
C52 C 0.5657(7) 0.9433(7) 0.4641(6) 0.033(3) Uani 1 1 d . . . . .
H52A H 0.5698 0.9336 0.5075 0.049 Uiso 1 1 calc GR . . . .
H52B H 0.5792 1.0046 0.4588 0.049 Uiso 1 1 calc GR . . . .
H52C H 0.6017 0.9035 0.4536 0.049 Uiso 1 1 calc GR . . . .
C53 C 0.3195(8) 1.0353(9) 0.2795(6) 0.047(4) Uani 1 1 d . . . . .
H53A H 0.3293 1.0173 0.2417 0.070 Uiso 1 1 calc GR . . . .
H53B H 0.3395 1.0951 0.2913 0.070 Uiso 1 1 calc GR . . . .
H53C H 0.2632 1.0342 0.2715 0.070 Uiso 1 1 calc GR . . . .
C54 C 0.3114(6) 0.7550(7) 0.4008(5) 0.025(2) Uani 1 1 d . . . . .
H54A H 0.3470 0.7084 0.4237 0.038 Uiso 1 1 calc GR . . . .
H54B H 0.2780 0.7324 0.3602 0.038 Uiso 1 1 calc GR . . . .
H54C H 0.2788 0.7741 0.4247 0.038 Uiso 1 1 calc GR . . . .
C55 C 0.7137(5) 0.7673(7) 0.3884(5) 0.021(2) Uani 1 1 d . . . . .
C56 C 0.7201(6) 0.6835(7) 0.3626(5) 0.025(2) Uani 1 1 d . . . . .
H56 H 0.7146 0.6733 0.3204 0.030 Uiso 1 1 calc R . . . .
C57 C 0.7360(6) 0.6164(7) 0.4098(5) 0.027(2) Uani 1 1 d . . . . .
H57 H 0.7422 0.5552 0.4041 0.032 Uiso 1 1 calc R . . . .
C58 C 0.7408(6) 0.6582(8) 0.4665(5) 0.032(3) Uani 1 1 d . . . . .
H58 H 0.7522 0.6303 0.5058 0.038 Uiso 1 1 calc R . . . .
C59 C 0.7252(6) 0.7502(7) 0.4534(5) 0.024(2) Uani 1 1 d . . . . .
H59 H 0.7227 0.7933 0.4828 0.029 Uiso 1 1 calc R . . . .
C60 C 0.6990(7) 0.8566(7) 0.3555(6) 0.039(3) Uani 1 1 d . . . . .
H60A H 0.6964 0.8491 0.3123 0.059 Uiso 1 1 calc GR . . . .
H60B H 0.7418 0.8970 0.3771 0.059 Uiso 1 1 calc GR . . . .
H60C H 0.6496 0.8810 0.3560 0.059 Uiso 1 1 calc GR . . . .
C61 C 0.4662(6) 0.5909(7) 0.2993(5) 0.026(2) Uani 1 1 d . . . . .
C62 C 0.5208(7) 0.6209(9) 0.2723(5) 0.036(3) Uani 1 1 d . . . . .
H62 H 0.5504 0.5832 0.2557 0.043 Uiso 1 1 calc R . . . .
C63 C 0.5256(6) 0.7147(9) 0.2731(5) 0.035(3) Uani 1 1 d . . . . .
H63 H 0.5581 0.7497 0.2579 0.041 Uiso 1 1 calc R . . . .
C64 C 0.4720(6) 0.7458(7) 0.3012(5) 0.027(2) Uani 1 1 d . . . . .
H64 H 0.4620 0.8058 0.3079 0.032 Uiso 1 1 calc R . . . .
C65 C 0.4359(6) 0.6699(7) 0.3178(5) 0.026(2) Uani 1 1 d . . . . .
H65 H 0.3981 0.6715 0.3377 0.032 Uiso 1 1 calc R . . . .
C66 C 0.4376(8) 0.4969(8) 0.3006(6) 0.053(4) Uani 1 1 d . . . . .
H66A H 0.4784 0.4553 0.2999 0.080 Uiso 1 1 calc GR . . . .
H66B H 0.3905 0.4869 0.2640 0.080 Uiso 1 1 calc GR . . . .
H66C H 0.4254 0.4878 0.3386 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C1 2.538(9) . ?
Y1 C10 2.455(9) . ?
Y1 C22 2.689(9) . ?
Y1 C23 2.682(9) . ?
Y1 C24 2.633(10) . ?
Y1 C25 2.618(10) . ?
Y1 C26 2.634(9) . ?
Y1 C28 2.683(9) . ?
Y1 C29 2.649(9) . ?
Y1 C30 2.626(9) . ?
Y1 C31 2.651(9) . ?
Y1 C32 2.649(9) . ?
N1 C1 1.357(11) . ?
N1 C3 1.380(12) . ?
N1 C4 1.456(11) . ?
N2 C1 1.366(11) . ?
N2 C2 1.394(12) . ?
N2 C13 1.445(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.324(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(12) . ?
C4 C9 1.395(13) . ?
C5 C6 1.419(12) . ?
C5 C10 1.469(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.406(13) . ?
C7 C8 1.368(13) . ?
C7 C11 1.508(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(13) . ?
C9 C12 1.525(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.399(13) . ?
C13 C18 1.388(13) . ?
C14 C15 1.406(14) . ?
C14 C19 1.502(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(15) . ?
C16 C17 1.373(15) . ?
C16 C20 1.528(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.406(13) . ?
C18 C21 1.497(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.401(15) . ?
C22 C26 1.417(14) . ?
C22 C27 1.499(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.406(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.407(14) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.388(13) . ?
C28 C32 1.406(14) . ?
C28 C33 1.516(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.359(14) . ?
C30 H30 0.9300 . ?
C30 C31 1.402(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.421(13) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Y2 C34 2.542(9) . ?
Y2 C43 2.473(10) . ?
Y2 C55 2.726(9) . ?
Y2 C56 2.678(10) . ?
Y2 C57 2.638(10) . ?
Y2 C58 2.654(10) . ?
Y2 C59 2.660(10) . ?
Y2 C61 2.688(10) . ?
Y2 C62 2.632(11) . ?
Y2 C63 2.620(11) . ?
Y2 C64 2.638(10) . ?
Y2 C65 2.661(10) . ?
N3 C34 1.363(12) . ?
N3 C36 1.391(12) . ?
N3 C46 1.446(12) . ?
N4 C34 1.354(12) . ?
N4 C35 1.381(11) . ?
N4 C37 1.457(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.327(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.414(13) . ?
C37 C42 1.382(14) . ?
C38 C39 1.415(13) . ?
C38 C43 1.452(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(13) . ?
C40 C41 1.398(13) . ?
C40 C44 1.507(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(14) . ?
C42 C45 1.527(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.389(13) . ?
C46 C51 1.409(14) . ?
C47 C48 1.404(14) . ?
C47 C52 1.517(15) . ?
C48 H48 0.9300 . ?
C48 C49 1.404(17) . ?
C49 C50 1.379(16) . ?
C49 C53 1.515(14) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(14) . ?
C51 C54 1.504(14) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.392(14) . ?
C55 C59 1.423(14) . ?
C55 C60 1.494(14) . ?
C56 H56 0.9300 . ?
C56 C57 1.408(15) . ?
C57 H57 0.9300 . ?
C57 C58 1.389(15) . ?
C58 H58 0.9300 . ?
C58 C59 1.404(15) . ?
C59 H59 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.390(15) . ?
C61 C65 1.412(14) . ?
C61 C66 1.490(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.395(16) . ?
C63 H63 0.9300 . ?
C63 C64 1.395(15) . ?
C64 H64 0.9300 . ?
C64 C65 1.412(15) . ?
C65 H65 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Y1 C22 110.6(3) . . ?
C1 Y1 C23 87.0(3) . . ?
C1 Y1 C24 93.1(3) . . ?
C1 Y1 C25 123.5(3) . . ?
C1 Y1 C26 137.4(3) . . ?
C1 Y1 C28 106.3(3) . . ?
C1 Y1 C29 134.0(3) . . ?
C1 Y1 C30 125.9(3) . . ?
C1 Y1 C31 95.1(3) . . ?
C1 Y1 C32 84.4(3) . . ?
C10 Y1 C1 74.7(3) . . ?
C10 Y1 C22 79.0(3) . . ?
C10 Y1 C23 90.1(3) . . ?
C10 Y1 C24 120.3(3) . . ?
C10 Y1 C25 129.7(3) . . ?
C10 Y1 C26 101.7(3) . . ?
C10 Y1 C28 140.2(3) . . ?
C10 Y1 C29 125.2(3) . . ?
C10 Y1 C30 96.2(3) . . ?
C10 Y1 C31 89.2(3) . . ?
C10 Y1 C32 114.2(3) . . ?
C23 Y1 C22 30.2(3) . . ?
C23 Y1 C28 129.6(3) . . ?
C24 Y1 C22 50.6(3) . . ?
C24 Y1 C23 30.3(3) . . ?
C24 Y1 C26 51.2(3) . . ?
C24 Y1 C28 99.4(3) . . ?
C24 Y1 C29 105.4(3) . . ?
C24 Y1 C31 150.5(3) . . ?
C24 Y1 C32 122.5(3) . . ?
C25 Y1 C22 51.0(3) . . ?
C25 Y1 C23 50.4(3) . . ?
C25 Y1 C24 31.1(3) . . ?
C25 Y1 C26 31.1(3) . . ?
C25 Y1 C28 84.0(3) . . ?
C25 Y1 C29 78.4(3) . . ?
C25 Y1 C30 103.5(3) . . ?
C25 Y1 C31 128.8(3) . . ?
C25 Y1 C32 114.0(3) . . ?
C26 Y1 C22 30.9(3) . . ?
C26 Y1 C23 50.4(3) . . ?
C26 Y1 C28 102.5(3) . . ?
C26 Y1 C29 83.5(3) . . ?
C26 Y1 C31 127.5(3) . . ?
C26 Y1 C32 131.9(3) . . ?
C28 Y1 C22 132.6(3) . . ?
C29 Y1 C22 113.7(3) . . ?
C29 Y1 C23 128.5(3) . . ?
C29 Y1 C28 30.2(3) . . ?
C29 Y1 C31 50.5(3) . . ?
C29 Y1 C32 50.0(3) . . ?
C30 Y1 C22 119.9(3) . . ?
C30 Y1 C23 147.1(3) . . ?
C30 Y1 C24 133.4(3) . . ?
C30 Y1 C26 96.7(3) . . ?
C30 Y1 C28 50.0(3) . . ?
C30 Y1 C29 29.9(3) . . ?
C30 Y1 C31 30.8(3) . . ?
C30 Y1 C32 50.3(3) . . ?
C31 Y1 C22 147.3(3) . . ?
C31 Y1 C23 177.6(3) . . ?
C31 Y1 C28 51.1(3) . . ?
C32 Y1 C22 162.7(3) . . ?
C32 Y1 C23 150.8(3) . . ?
C32 Y1 C28 30.6(3) . . ?
C32 Y1 C31 31.1(3) . . ?
C1 N1 C3 111.1(8) . . ?
C1 N1 C4 123.6(8) . . ?
C3 N1 C4 125.3(8) . . ?
C1 N2 C2 110.9(8) . . ?
C1 N2 C13 123.0(8) . . ?
C2 N2 C13 125.9(8) . . ?
N1 C1 Y1 117.8(6) . . ?
N1 C1 N2 103.6(8) . . ?
N2 C1 Y1 135.8(6) . . ?
N2 C2 H2 126.8 . . ?
C3 C2 N2 106.5(8) . . ?
C3 C2 H2 126.8 . . ?
N1 C3 H3 126.1 . . ?
C2 C3 N1 107.8(9) . . ?
C2 C3 H3 126.1 . . ?
C5 C4 N1 119.1(8) . . ?
C9 C4 N1 117.8(8) . . ?
C9 C4 C5 122.8(8) . . ?
C4 C5 C6 116.0(8) . . ?
C4 C5 C10 123.9(8) . . ?
C6 C5 C10 120.0(8) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(9) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C11 118.2(9) . . ?
C8 C7 C6 118.9(8) . . ?
C8 C7 C11 122.9(9) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.1(9) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C12 122.7(8) . . ?
C8 C9 C4 118.3(8) . . ?
C8 C9 C12 119.0(8) . . ?
Y1 C10 H10A 110.9 . . ?
Y1 C10 H10B 110.9 . . ?
C5 C10 Y1 104.3(6) . . ?
C5 C10 H10A 110.9 . . ?
C5 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 117.3(8) . . ?
C18 C13 N2 119.6(8) . . ?
C18 C13 C14 123.1(9) . . ?
C13 C14 C15 117.4(10) . . ?
C13 C14 C19 122.1(9) . . ?
C15 C14 C19 120.5(9) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(10) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C20 119.9(10) . . ?
C17 C16 C15 118.8(10) . . ?
C17 C16 C20 121.3(10) . . ?
C16 C17 H17 118.5 . . ?
C16 C17 C18 123.0(10) . . ?
C18 C17 H17 118.5 . . ?
C13 C18 C17 116.3(9) . . ?
C13 C18 C21 123.8(9) . . ?
C17 C18 C21 119.9(9) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Y1 74.6(6) . . ?
C23 C22 C26 106.9(9) . . ?
C23 C22 C27 127.0(10) . . ?
C26 C22 Y1 72.4(5) . . ?
C26 C22 C27 125.9(10) . . ?
C27 C22 Y1 122.0(7) . . ?
Y1 C23 H23 118.4 . . ?
C22 C23 Y1 75.2(5) . . ?
C22 C23 H23 125.3 . . ?
C24 C23 Y1 72.9(6) . . ?
C24 C23 C22 109.4(9) . . ?
C24 C23 H23 125.3 . . ?
Y1 C24 H24 115.4 . . ?
C23 C24 Y1 76.8(6) . . ?
C23 C24 H24 126.1 . . ?
C23 C24 C25 107.8(10) . . ?
C25 C24 Y1 73.9(6) . . ?
C25 C24 H24 126.1 . . ?
Y1 C25 H25 115.9 . . ?
C24 C25 Y1 75.1(6) . . ?
C24 C25 H25 126.1 . . ?
C24 C25 C26 107.9(10) . . ?
C26 C25 Y1 75.1(6) . . ?
C26 C25 H25 126.1 . . ?
Y1 C26 H26 115.6 . . ?
C22 C26 Y1 76.7(5) . . ?
C22 C26 H26 126.0 . . ?
C25 C26 Y1 73.8(6) . . ?
C25 C26 C22 108.0(10) . . ?
C25 C26 H26 126.0 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Y1 73.6(5) . . ?
C29 C28 C32 106.5(9) . . ?
C29 C28 C33 127.1(10) . . ?
C32 C28 Y1 73.4(5) . . ?
C32 C28 C33 126.3(9) . . ?
C33 C28 Y1 119.4(7) . . ?
Y1 C29 H29 116.3 . . ?
C28 C29 Y1 76.3(6) . . ?
C28 C29 H29 125.3 . . ?
C30 C29 Y1 74.1(6) . . ?
C30 C29 C28 109.5(10) . . ?
C30 C29 H29 125.3 . . ?
Y1 C30 H30 115.3 . . ?
C29 C30 Y1 76.0(6) . . ?
C29 C30 H30 125.1 . . ?
C29 C30 C31 109.9(9) . . ?
C31 C30 Y1 75.6(5) . . ?
C31 C30 H30 125.1 . . ?
Y1 C31 H31 117.0 . . ?
C30 C31 Y1 73.6(5) . . ?
C30 C31 H31 127.4 . . ?
C30 C31 C32 105.2(9) . . ?
C32 C31 Y1 74.4(5) . . ?
C32 C31 H31 127.4 . . ?
Y1 C32 H32 115.9 . . ?
C28 C32 Y1 76.0(5) . . ?
C28 C32 C31 108.9(9) . . ?
C28 C32 H32 125.6 . . ?
C31 C32 Y1 74.5(5) . . ?
C31 C32 H32 125.6 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 Y2 C55 109.1(3) . . ?
C34 Y2 C56 136.0(3) . . ?
C34 Y2 C57 126.0(3) . . ?
C34 Y2 C58 95.8(3) . . ?
C34 Y2 C59 86.7(3) . . ?
C34 Y2 C61 109.5(3) . . ?
C34 Y2 C62 134.9(3) . . ?
C34 Y2 C63 121.7(4) . . ?
C34 Y2 C64 91.6(3) . . ?
C34 Y2 C65 85.1(3) . . ?
C43 Y2 C34 74.6(3) . . ?
C43 Y2 C55 139.5(3) . . ?
C43 Y2 C56 123.0(3) . . ?
C43 Y2 C57 93.4(3) . . ?
C43 Y2 C58 88.8(3) . . ?
C43 Y2 C59 114.4(3) . . ?
C43 Y2 C61 79.7(3) . . ?
C43 Y2 C62 102.8(4) . . ?
C43 Y2 C63 130.8(3) . . ?
C43 Y2 C64 121.1(3) . . ?
C43 Y2 C65 90.3(3) . . ?
C56 Y2 C55 29.8(3) . . ?
C56 Y2 C61 113.1(3) . . ?
C57 Y2 C55 50.6(3) . . ?
C57 Y2 C56 30.7(3) . . ?
C57 Y2 C58 30.4(3) . . ?
C57 Y2 C59 50.3(3) . . ?
C57 Y2 C61 119.9(3) . . ?
C57 Y2 C64 135.9(3) . . ?
C57 Y2 C65 148.5(3) . . ?
C58 Y2 C55 50.8(3) . . ?
C58 Y2 C56 50.1(3) . . ?
C58 Y2 C59 30.6(3) . . ?
C58 Y2 C61 148.0(3) . . ?
C58 Y2 C65 178.5(3) . . ?
C59 Y2 C55 30.6(3) . . ?
C59 Y2 C56 49.5(3) . . ?
C59 Y2 C61 161.4(3) . . ?
C59 Y2 C65 150.7(3) . . ?
C61 Y2 C55 131.1(3) . . ?
C62 Y2 C55 101.2(3) . . ?
C62 Y2 C56 84.1(3) . . ?
C62 Y2 C57 99.1(3) . . ?
C62 Y2 C58 129.3(4) . . ?
C62 Y2 C59 131.1(3) . . ?
C62 Y2 C61 30.3(3) . . ?
C62 Y2 C64 50.3(4) . . ?
C62 Y2 C65 49.7(3) . . ?
C63 Y2 C55 83.0(3) . . ?
C63 Y2 C56 79.6(3) . . ?
C63 Y2 C57 106.1(3) . . ?
C63 Y2 C58 129.2(3) . . ?
C63 Y2 C59 112.7(3) . . ?
C63 Y2 C61 51.3(3) . . ?
C63 Y2 C62 30.8(4) . . ?
C63 Y2 C64 30.8(3) . . ?
C63 Y2 C65 50.8(3) . . ?
C64 Y2 C55 99.4(3) . . ?
C64 Y2 C56 106.7(3) . . ?
C64 Y2 C58 150.0(3) . . ?
C64 Y2 C59 121.7(3) . . ?
C64 Y2 C61 51.2(3) . . ?
C64 Y2 C65 30.9(3) . . ?
C65 Y2 C55 129.9(3) . . ?
C65 Y2 C56 129.7(3) . . ?
C65 Y2 C61 30.6(3) . . ?
C34 N3 C36 110.8(8) . . ?
C34 N3 C46 125.2(8) . . ?
C36 N3 C46 124.1(8) . . ?
C34 N4 C35 111.5(8) . . ?
C34 N4 C37 123.8(8) . . ?
C35 N4 C37 124.7(8) . . ?
N3 C34 Y2 136.1(7) . . ?
N4 C34 Y2 117.3(6) . . ?
N4 C34 N3 103.7(8) . . ?
N4 C35 H35 126.5 . . ?
C36 C35 N4 107.1(8) . . ?
C36 C35 H35 126.5 . . ?
N3 C36 H36 126.5 . . ?
C35 C36 N3 106.9(8) . . ?
C35 C36 H36 126.5 . . ?
C38 C37 N4 118.2(8) . . ?
C42 C37 N4 118.5(8) . . ?
C42 C37 C38 123.2(9) . . ?
C37 C38 C39 114.9(9) . . ?
C37 C38 C43 124.6(9) . . ?
C39 C38 C43 120.2(8) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 C38 123.8(9) . . ?
C40 C39 H39 118.1 . . ?
C39 C40 C41 117.6(9) . . ?
C39 C40 C44 122.7(8) . . ?
C41 C40 C44 119.5(9) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.7(9) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C41 118.6(9) . . ?
C37 C42 C45 122.6(9) . . ?
C41 C42 C45 118.7(9) . . ?
Y2 C43 H43A 111.1 . . ?
Y2 C43 H43B 111.1 . . ?
C38 C43 Y2 103.5(6) . . ?
C38 C43 H43A 111.1 . . ?
C38 C43 H43B 111.1 . . ?
H43A C43 H43B 109.0 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N3 119.2(9) . . ?
C47 C46 C51 122.4(9) . . ?
C51 C46 N3 118.3(8) . . ?
C46 C47 C48 117.9(10) . . ?
C46 C47 C52 121.6(9) . . ?
C48 C47 C52 120.4(10) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.9(10) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C53 120.5(11) . . ?
C50 C49 C48 119.3(10) . . ?
C50 C49 C53 120.2(11) . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.9(11) . . ?
C51 C50 H50 119.1 . . ?
C46 C51 C54 123.6(9) . . ?
C50 C51 C46 117.6(10) . . ?
C50 C51 C54 118.8(10) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 Y2 73.2(6) . . ?
C56 C55 C59 105.2(9) . . ?
C56 C55 C60 127.8(10) . . ?
C59 C55 Y2 72.1(5) . . ?
C59 C55 C60 127.0(10) . . ?
C60 C55 Y2 120.0(7) . . ?
Y2 C56 H56 116.8 . . ?
C55 C56 Y2 77.0(6) . . ?
C55 C56 H56 124.9 . . ?
C55 C56 C57 110.1(9) . . ?
C57 C56 Y2 73.1(6) . . ?
C57 C56 H56 124.9 . . ?
Y2 C57 H57 114.5 . . ?
C56 C57 Y2 76.2(6) . . ?
C56 C57 H57 126.2 . . ?
C58 C57 Y2 75.4(6) . . ?
C58 C57 C56 107.7(9) . . ?
C58 C57 H57 126.2 . . ?
Y2 C58 H58 116.8 . . ?
C57 C58 Y2 74.1(6) . . ?
C57 C58 H58 126.3 . . ?
C57 C58 C59 107.4(9) . . ?
C59 C58 Y2 74.9(6) . . ?
C59 C58 H58 126.3 . . ?
Y2 C59 H59 115.1 . . ?
C55 C59 Y2 77.3(5) . . ?
C55 C59 H59 125.2 . . ?
C58 C59 Y2 74.4(6) . . ?
C58 C59 C55 109.5(9) . . ?
C58 C59 H59 125.2 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Y2 72.6(6) . . ?
C62 C61 C65 105.2(10) . . ?
C62 C61 C66 127.3(11) . . ?
C65 C61 Y2 73.6(6) . . ?
C65 C61 C66 127.0(11) . . ?
C66 C61 Y2 124.5(7) . . ?
Y2 C62 H62 116.1 . . ?
C61 C62 Y2 77.1(6) . . ?
C61 C62 H62 124.4 . . ?
C61 C62 C63 111.2(10) . . ?
C63 C62 Y2 74.1(7) . . ?
C63 C62 H62 124.4 . . ?
Y2 C63 H63 115.3 . . ?
C62 C63 Y2 75.1(7) . . ?
C62 C63 H63 126.6 . . ?
C62 C63 C64 106.8(10) . . ?
C64 C63 Y2 75.4(6) . . ?
C64 C63 H63 126.6 . . ?
Y2 C64 H64 116.6 . . ?
C63 C64 Y2 73.9(6) . . ?
C63 C64 H64 126.2 . . ?
C63 C64 C65 107.6(10) . . ?
C65 C64 Y2 75.4(6) . . ?
C65 C64 H64 126.2 . . ?
Y2 C65 H65 117.0 . . ?
C61 C65 Y2 75.8(6) . . ?
C61 C65 H65 125.4 . . ?
C64 C65 Y2 73.7(6) . . ?
C64 C65 C61 109.1(9) . . ?
C64 C65 H65 125.4 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.055
_oxdiff_exptl_absorpt_empirical_full_min 0.546
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.725(3)
2 0.275(3)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_(CpMe)2Dy(IMes')
_database_code_depnum_ccdc_archive 'CCDC 1562971'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H37 Dy N2'
_chemical_formula_sum            'C33 H37 Dy N2'
_chemical_formula_weight         624.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         Dy1N2C33H37
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.9045(7)
_cell_length_b                   14.8465(5)
_cell_length_c                   22.4149(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.370(4)
_cell_angle_gamma                90
_cell_volume                     5585.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17770
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.7880
_cell_measurement_theta_min      3.6510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  0.227
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 -15 -8 0.4622
18 14 0 0.3065
-25 -2 5 0.7308
-5 -20 -5 0.5392
17 -15 -8 0.4541
5 4 -30 0.3950
0 8 -28 0.3999
-17 15 8 0.4606
-13 5 30 0.4460
3 -10 25 0.2761

_exptl_crystal_size_max          1.094
_exptl_crystal_size_mid          1.048
_exptl_crystal_size_min          0.729
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
17.3997 -15.1667 -8.3311 -0.0006 -0.0059 1.0000
17.6497 13.8124 0.4375 0.2836 -0.9589 -0.0090
-24.6629 -1.5492 4.7928 -0.2235 0.7605 -0.6096
-4.7732 -19.9232 -5.0462 -0.2342 0.7877 0.5698
17.1908 -15.3361 -7.8759 0.0116 0.0058 0.9999
4.6250 4.3011 -30.4886 -0.9589 -0.2836 -0.0006
0.2427 7.9245 -27.5177 -0.9292 -0.2754 -0.2463
-17.2431 15.2902 8.2114 -0.0011 -0.0027 -1.0000
-13.1126 4.5086 30.2101 0.8119 0.2388 -0.5327
2.6510 -10.0459 24.6429 0.8787 0.2608 0.3999

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11385
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         3.479
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  38.00   1.00    1.00    --   11.69  37.00   0.00   40
  2  ω    -62.00 -32.00   1.00    1.00    --   11.69 178.00 -60.00   30
  3  ω    -70.00  97.00   1.00    1.00    --   11.69   0.00 -60.00  167
  4  ω     69.00  99.00   1.00    1.00    --   11.69-178.00 120.00   30
  5  ω    -64.00  -3.00   1.00    1.00    --   11.69 -37.00-120.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0156551000
_diffrn_orient_matrix_UB_12      -0.0005420000
_diffrn_orient_matrix_UB_13      0.0337510000
_diffrn_orient_matrix_UB_21      -0.0287176000
_diffrn_orient_matrix_UB_22      -0.0327380000
_diffrn_orient_matrix_UB_23      0.0003264000
_diffrn_orient_matrix_UB_31      0.0267413000
_diffrn_orient_matrix_UB_32      -0.0347965000
_diffrn_orient_matrix_UB_33      -0.0008337000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9548
_reflns_number_total             11385
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.336
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         11385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+119.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.851(2)
 0.149(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C43(H43A,H43B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
  C39(H39), C41(H41), C48(H48), C50(H50), C56(H56), C57(H57), C58(H58),
 C59(H59), C62(H62), C63(H63), C64(H64), C65(H65)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C33(H33A,H33B,H33C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.18309(2) 0.33893(3) 0.10970(2) 0.01509(12) Uani 1 1 d . . . . .
N1 N 0.0305(4) 0.3191(5) -0.0302(4) 0.0160(16) Uani 1 1 d . . . . .
N2 N 0.0033(4) 0.2129(5) 0.0231(4) 0.0169(16) Uani 1 1 d . . . . .
C1 C 0.0624(5) 0.2718(6) 0.0248(5) 0.0164(19) Uani 1 1 d . . . . .
C2 C -0.0470(5) 0.2920(6) -0.0637(5) 0.020(2) Uani 1 1 d . . . . .
H2 H -0.0817 0.3166 -0.1025 0.024 Uiso 1 1 calc R . . . .
C3 C -0.0633(5) 0.2243(7) -0.0305(5) 0.020(2) Uani 1 1 d . . . . .
H3 H -0.1115 0.1908 -0.0418 0.025 Uiso 1 1 calc R . . . .
C4 C 0.0729(5) 0.3881(6) -0.0514(4) 0.0164(18) Uani 1 1 d . . . . .
C5 C 0.1048(5) 0.4615(6) -0.0110(5) 0.0170(19) Uani 1 1 d . . . . .
C6 C 0.1451(5) 0.5271(6) -0.0348(5) 0.0171(19) Uani 1 1 d . . . . .
H6 H 0.1649 0.5799 -0.0105 0.021 Uiso 1 1 calc R . . . .
C7 C 0.1563(5) 0.5157(6) -0.0940(5) 0.019(2) Uani 1 1 d . . . . .
C8 C 0.1269(6) 0.4406(7) -0.1289(5) 0.021(2) Uani 1 1 d . . . . .
H8 H 0.1352 0.4323 -0.1682 0.026 Uiso 1 1 calc R . . . .
C9 C 0.0852(6) 0.3761(6) -0.1090(5) 0.0189(19) Uani 1 1 d . . . . .
C10 C 0.1046(5) 0.4682(6) 0.0536(4) 0.0159(18) Uani 1 1 d . . . . .
H10A H 0.0496 0.4652 0.0541 0.019 Uiso 1 1 calc R . . . .
H10B H 0.1293 0.5254 0.0736 0.019 Uiso 1 1 calc R . . . .
C11 C 0.2057(6) 0.5857(7) -0.1125(5) 0.030(2) Uani 1 1 d . . . . .
H11A H 0.2533 0.5572 -0.1160 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.2216 0.6330 -0.0800 0.045 Uiso 1 1 calc GR . . . .
H11C H 0.1741 0.6123 -0.1536 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.0564(7) 0.2923(7) -0.1502(5) 0.030(2) Uani 1 1 d . . . . .
H12A H 0.0664 0.2388 -0.1229 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.0852 0.2868 -0.1800 0.045 Uiso 1 1 calc GR . . . .
H12C H -0.0008 0.2976 -0.1740 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.0156(5) 0.1415(6) 0.0695(5) 0.019(2) Uani 1 1 d . . . . .
C14 C -0.0250(6) 0.1453(7) 0.1127(5) 0.023(2) Uani 1 1 d . . . . .
C15 C -0.0101(7) 0.0761(7) 0.1579(5) 0.032(3) Uani 1 1 d . . . . .
H15 H -0.0366 0.0775 0.1881 0.038 Uiso 1 1 calc R . . . .
C16 C 0.0417(6) 0.0059(7) 0.1603(5) 0.029(2) Uani 1 1 d . . . . .
C17 C 0.0798(7) 0.0058(7) 0.1158(6) 0.034(3) Uani 1 1 d . . . . .
H17 H 0.1167 -0.0409 0.1175 0.040 Uiso 1 1 calc R . . . .
C18 C 0.0660(5) 0.0716(6) 0.0687(5) 0.021(2) Uani 1 1 d . . . . .
C19 C -0.0836(7) 0.2184(7) 0.1116(6) 0.032(3) Uani 1 1 d . . . . .
H19A H -0.0688 0.2740 0.0949 0.048 Uiso 1 1 calc GR . . . .
H19B H -0.0831 0.2289 0.1549 0.048 Uiso 1 1 calc GR . . . .
H19C H -0.1372 0.1999 0.0843 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.0555(9) -0.0690(9) 0.2092(6) 0.049(4) Uani 1 1 d . . . . .
H20A H 0.0468 -0.0458 0.2472 0.074 Uiso 1 1 calc GR . . . .
H20B H 0.1104 -0.0911 0.2209 0.074 Uiso 1 1 calc GR . . . .
H20C H 0.0183 -0.1185 0.1911 0.074 Uiso 1 1 calc GR . . . .
C21 C 0.1047(6) 0.0650(7) 0.0191(5) 0.026(2) Uani 1 1 d . . . . .
H21A H 0.0675 0.0862 -0.0218 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.1191 0.0022 0.0151 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.1528 0.1024 0.0318 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.3082(6) 0.2393(7) 0.1108(5) 0.021(2) Uani 1 1 d . . . . .
C23 C 0.3387(5) 0.3219(7) 0.1384(5) 0.022(2) Uani 1 1 d . . . . .
H23 H 0.3703 0.3310 0.1818 0.027 Uiso 1 1 calc R . . . .
C24 C 0.3155(6) 0.3872(9) 0.0930(5) 0.032(3) Uani 1 1 d . . . . .
H24 H 0.3289 0.4491 0.1001 0.038 Uiso 1 1 calc R . . . .
C25 C 0.2699(5) 0.3507(7) 0.0350(5) 0.022(2) Uani 1 1 d . . . . .
H25 H 0.2468 0.3818 -0.0042 0.027 Uiso 1 1 calc R . . . .
C26 C 0.2647(5) 0.2576(7) 0.0460(4) 0.021(2) Uani 1 1 d . . . . .
H26 H 0.2365 0.2145 0.0151 0.025 Uiso 1 1 calc R . . . .
C27 C 0.3202(8) 0.1467(8) 0.1419(6) 0.039(3) Uani 1 1 d . . . . .
H27A H 0.3564 0.1517 0.1861 0.059 Uiso 1 1 calc GR . . . .
H27B H 0.3432 0.1058 0.1186 0.059 Uiso 1 1 calc GR . . . .
H27C H 0.2687 0.1231 0.1411 0.059 Uiso 1 1 calc GR . . . .
C28 C 0.1423(6) 0.4144(8) 0.2036(5) 0.024(2) Uani 1 1 d . . . . .
C29 C 0.0977(6) 0.3330(8) 0.1871(5) 0.028(2) Uani 1 1 d . . . . .
H29 H 0.0414 0.3288 0.1681 0.034 Uiso 1 1 calc R . . . .
C30 C 0.1507(7) 0.2603(8) 0.2037(5) 0.035(3) Uani 1 1 d . . . . .
H30 H 0.1367 0.1984 0.1977 0.042 Uiso 1 1 calc R . . . .
C31 C 0.2280(6) 0.2947(8) 0.2305(5) 0.028(2) Uani 1 1 d . . . . .
H31 H 0.2754 0.2599 0.2461 0.034 Uiso 1 1 calc R . . . .
C32 C 0.2239(6) 0.3891(8) 0.2304(5) 0.025(2) Uani 1 1 d . . . . .
H32 H 0.2679 0.4291 0.2456 0.030 Uiso 1 1 calc R . . . .
C33 C 0.1100(7) 0.5073(8) 0.1991(5) 0.036(3) Uani 1 1 d . . . . .
H33A H 0.1504 0.5504 0.1970 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.0956 0.5200 0.2366 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.0625 0.5126 0.1607 0.054 Uiso 1 1 calc GR . . . .
Dy2 Dy 0.58836(2) 0.33378(3) 0.39275(2) 0.01660(12) Uani 1 1 d . . . . .
N3 N 0.5575(4) 0.3172(5) 0.5329(4) 0.0191(17) Uani 1 1 d . . . . .
N4 N 0.4787(4) 0.2149(5) 0.4787(4) 0.0155(15) Uani 1 1 d . . . . .
C34 C 0.5390(5) 0.2703(6) 0.4771(5) 0.0174(19) Uani 1 1 d . . . . .
C35 C 0.5091(6) 0.2923(7) 0.5668(5) 0.022(2) Uani 1 1 d . . . . .
H35 H 0.5100 0.3168 0.6062 0.026 Uiso 1 1 calc R . . . .
C36 C 0.4603(6) 0.2267(6) 0.5333(5) 0.021(2) Uani 1 1 d . . . . .
H36 H 0.4212 0.1950 0.5448 0.025 Uiso 1 1 calc R . . . .
C37 C 0.6207(6) 0.3827(6) 0.5535(5) 0.0190(19) Uani 1 1 d . . . . .
C38 C 0.6191(5) 0.4557(6) 0.5134(5) 0.0182(19) Uani 1 1 d . . . . .
C39 C 0.6832(6) 0.5176(6) 0.5373(5) 0.022(2) Uani 1 1 d . . . . .
H39 H 0.6848 0.5684 0.5120 0.026 Uiso 1 1 calc R . . . .
C40 C 0.7430(5) 0.5077(6) 0.5951(5) 0.0186(19) Uani 1 1 d . . . . .
C41 C 0.7438(6) 0.4301(7) 0.6313(5) 0.022(2) Uani 1 1 d . . . . .
H41 H 0.7871 0.4201 0.6698 0.026 Uiso 1 1 calc R . . . .
C42 C 0.6821(6) 0.3677(6) 0.6116(5) 0.020(2) Uani 1 1 d . . . . .
C43 C 0.5628(5) 0.4647(7) 0.4492(5) 0.021(2) Uani 1 1 d . . . . .
H43A H 0.5718 0.5214 0.4295 0.025 Uiso 1 1 calc R . . . .
H43B H 0.5073 0.4641 0.4488 0.025 Uiso 1 1 calc R . . . .
C44 C 0.8144(6) 0.5713(7) 0.6174(5) 0.028(2) Uani 1 1 d . . . . .
H44A H 0.8629 0.5381 0.6203 0.043 Uiso 1 1 calc GR . . . .
H44B H 0.8197 0.5957 0.6593 0.043 Uiso 1 1 calc GR . . . .
H44C H 0.8064 0.6207 0.5869 0.043 Uiso 1 1 calc GR . . . .
C45 C 0.6858(7) 0.2855(7) 0.6520(5) 0.030(2) Uani 1 1 d . . . . .
H45A H 0.6577 0.2975 0.6816 0.046 Uiso 1 1 calc GR . . . .
H45B H 0.7416 0.2709 0.6761 0.046 Uiso 1 1 calc GR . . . .
H45C H 0.6606 0.2345 0.6246 0.046 Uiso 1 1 calc GR . . . .
C46 C 0.4387(6) 0.1505(6) 0.4293(5) 0.021(2) Uani 1 1 d . . . . .
C47 C 0.4810(6) 0.0753(7) 0.4210(5) 0.025(2) Uani 1 1 d . . . . .
C48 C 0.4397(7) 0.0165(7) 0.3720(6) 0.034(3) Uani 1 1 d . . . . .
H48 H 0.4667 -0.0356 0.3653 0.041 Uiso 1 1 calc R . . . .
C49 C 0.3612(7) 0.0301(8) 0.3326(6) 0.035(3) Uani 1 1 d . . . . .
C50 C 0.3220(7) 0.1044(8) 0.3436(5) 0.030(2) Uani 1 1 d . . . . .
H50 H 0.2680 0.1140 0.3176 0.036 Uiso 1 1 calc R . . . .
C51 C 0.3586(6) 0.1658(7) 0.3913(5) 0.024(2) Uani 1 1 d . . . . .
C52 C 0.5656(6) 0.0567(8) 0.4631(6) 0.031(2) Uani 1 1 d . . . . .
H52A H 0.6017 0.0969 0.4514 0.047 Uiso 1 1 calc GR . . . .
H52B H 0.5790 -0.0061 0.4577 0.047 Uiso 1 1 calc GR . . . .
H52C H 0.5712 0.0670 0.5076 0.047 Uiso 1 1 calc GR . . . .
C53 C 0.3180(8) -0.0343(10) 0.2795(7) 0.050(4) Uani 1 1 d . . . . .
H53A H 0.3190 -0.0107 0.2389 0.075 Uiso 1 1 calc GR . . . .
H53B H 0.2626 -0.0408 0.2772 0.075 Uiso 1 1 calc GR . . . .
H53C H 0.3443 -0.0932 0.2878 0.075 Uiso 1 1 calc GR . . . .
C54 C 0.3117(6) 0.2461(7) 0.4004(5) 0.025(2) Uani 1 1 d . . . . .
H54A H 0.2786 0.2279 0.4252 0.038 Uiso 1 1 calc GR . . . .
H54B H 0.2775 0.2686 0.3588 0.038 Uiso 1 1 calc GR . . . .
H54C H 0.3485 0.2937 0.4232 0.038 Uiso 1 1 calc GR . . . .
C55 C 0.7136(5) 0.2333(7) 0.3892(5) 0.020(2) Uani 1 1 d . . . . .
C56 C 0.7252(6) 0.2498(7) 0.4535(5) 0.025(2) Uani 1 1 d . . . . .
H56 H 0.7231 0.2055 0.4835 0.030 Uiso 1 1 calc R . . . .
C57 C 0.7404(6) 0.3409(8) 0.4667(6) 0.035(3) Uani 1 1 d . . . . .
H57 H 0.7515 0.3692 0.5069 0.042 Uiso 1 1 calc R . . . .
C58 C 0.7363(6) 0.3828(8) 0.4103(6) 0.035(3) Uani 1 1 d . . . . .
H58 H 0.7436 0.4453 0.4050 0.042 Uiso 1 1 calc R . . . .
C59 C 0.7200(5) 0.3187(6) 0.3634(5) 0.020(2) Uani 1 1 d . . . . .
H59 H 0.7140 0.3299 0.3203 0.024 Uiso 1 1 calc R . . . .
C60 C 0.6994(7) 0.1438(8) 0.3549(6) 0.043(3) Uani 1 1 d . . . . .
H60A H 0.6471 0.1204 0.3519 0.064 Uiso 1 1 calc GR . . . .
H60B H 0.7408 0.1010 0.3786 0.064 Uiso 1 1 calc GR . . . .
H60C H 0.7012 0.1519 0.3121 0.064 Uiso 1 1 calc GR . . . .
C61 C 0.4658(6) 0.4088(7) 0.2993(5) 0.027(2) Uani 1 1 d . . . . .
C62 C 0.4358(5) 0.3310(7) 0.3172(5) 0.024(2) Uani 1 1 d . . . . .
H62 H 0.3969 0.3296 0.3372 0.029 Uiso 1 1 calc R . . . .
C63 C 0.4712(6) 0.2551(8) 0.3014(5) 0.030(2) Uani 1 1 d . . . . .
H63 H 0.4610 0.1940 0.3087 0.036 Uiso 1 1 calc R . . . .
C64 C 0.5254(7) 0.2864(10) 0.2726(5) 0.040(3) Uani 1 1 d . . . . .
H64 H 0.5583 0.2502 0.2570 0.048 Uiso 1 1 calc R . . . .
C65 C 0.5212(6) 0.3801(9) 0.2714(5) 0.036(3) Uani 1 1 d . . . . .
H65 H 0.5511 0.4188 0.2544 0.043 Uiso 1 1 calc R . . . .
C66 C 0.4381(9) 0.5046(9) 0.3017(7) 0.054(4) Uani 1 1 d . . . . .
H66A H 0.4216 0.5118 0.3388 0.082 Uiso 1 1 calc GR . . . .
H66B H 0.3930 0.5177 0.2628 0.082 Uiso 1 1 calc GR . . . .
H66C H 0.4819 0.5462 0.3051 0.082 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.534(9) . ?
Dy1 C10 2.451(9) . ?
Dy1 C22 2.678(9) . ?
Dy1 C23 2.644(9) . ?
Dy1 C24 2.626(10) . ?
Dy1 C25 2.658(9) . ?
Dy1 C26 2.660(9) . ?
Dy1 C28 2.700(10) . ?
Dy1 C29 2.684(9) . ?
Dy1 C30 2.643(11) . ?
Dy1 C31 2.625(10) . ?
Dy1 C32 2.652(9) . ?
N1 C1 1.361(12) . ?
N1 C2 1.387(11) . ?
N1 C4 1.450(12) . ?
N2 C1 1.363(12) . ?
N2 C3 1.379(12) . ?
N2 C13 1.446(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(13) . ?
C4 C9 1.395(13) . ?
C5 C6 1.421(13) . ?
C5 C10 1.454(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.420(13) . ?
C7 C8 1.359(14) . ?
C7 C11 1.514(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(14) . ?
C9 C12 1.527(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.400(14) . ?
C13 C18 1.380(13) . ?
C14 C15 1.403(15) . ?
C14 C19 1.504(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(16) . ?
C16 C17 1.391(17) . ?
C16 C20 1.521(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(15) . ?
C18 C21 1.503(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.397(14) . ?
C22 C26 1.414(13) . ?
C22 C27 1.522(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.412(14) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.425(15) . ?
C28 C32 1.423(13) . ?
C28 C33 1.485(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(15) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Dy2 C34 2.531(9) . ?
Dy2 C43 2.448(10) . ?
Dy2 C55 2.717(9) . ?
Dy2 C56 2.663(10) . ?
Dy2 C57 2.651(10) . ?
Dy2 C58 2.642(10) . ?
Dy2 C59 2.668(9) . ?
Dy2 C61 2.692(10) . ?
Dy2 C62 2.667(9) . ?
Dy2 C63 2.639(10) . ?
Dy2 C64 2.628(11) . ?
Dy2 C65 2.653(10) . ?
N3 C34 1.368(12) . ?
N3 C35 1.387(12) . ?
N3 C37 1.440(12) . ?
N4 C34 1.367(12) . ?
N4 C36 1.385(12) . ?
N4 C46 1.449(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.348(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(13) . ?
C37 C42 1.398(14) . ?
C38 C39 1.422(13) . ?
C38 C43 1.448(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(13) . ?
C40 C41 1.406(13) . ?
C40 C44 1.526(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(14) . ?
C42 C45 1.508(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.398(14) . ?
C46 C51 1.408(14) . ?
C47 C48 1.396(15) . ?
C47 C52 1.507(15) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(17) . ?
C49 C50 1.376(17) . ?
C49 C53 1.512(16) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(15) . ?
C51 C54 1.512(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.404(14) . ?
C55 C59 1.415(13) . ?
C55 C60 1.512(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(16) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.371(16) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.391(14) . ?
C61 C65 1.410(16) . ?
C61 C66 1.512(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.398(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.418(17) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(18) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Dy1 C22 106.3(3) . . ?
C1 Dy1 C23 134.1(3) . . ?
C1 Dy1 C24 125.2(3) . . ?
C1 Dy1 C25 94.9(3) . . ?
C1 Dy1 C26 84.4(3) . . ?
C1 Dy1 C28 111.0(3) . . ?
C1 Dy1 C29 86.8(3) . . ?
C1 Dy1 C30 93.3(3) . . ?
C1 Dy1 C31 123.4(3) . . ?
C1 Dy1 C32 137.5(3) . . ?
C10 Dy1 C1 74.7(3) . . ?
C10 Dy1 C22 140.0(3) . . ?
C10 Dy1 C23 124.5(3) . . ?
C10 Dy1 C24 95.6(3) . . ?
C10 Dy1 C25 89.0(3) . . ?
C10 Dy1 C26 113.8(3) . . ?
C10 Dy1 C28 79.2(3) . . ?
C10 Dy1 C29 90.2(3) . . ?
C10 Dy1 C30 120.6(4) . . ?
C10 Dy1 C31 129.8(3) . . ?
C10 Dy1 C32 102.0(3) . . ?
C22 Dy1 C28 132.4(3) . . ?
C22 Dy1 C29 129.7(3) . . ?
C23 Dy1 C22 30.4(3) . . ?
C23 Dy1 C25 50.4(3) . . ?
C23 Dy1 C26 50.1(3) . . ?
C23 Dy1 C28 113.4(3) . . ?
C23 Dy1 C29 128.9(3) . . ?
C23 Dy1 C32 83.4(3) . . ?
C24 Dy1 C22 50.0(4) . . ?
C24 Dy1 C23 29.9(3) . . ?
C24 Dy1 C25 30.3(3) . . ?
C24 Dy1 C26 49.9(3) . . ?
C24 Dy1 C28 120.0(3) . . ?
C24 Dy1 C29 147.9(3) . . ?
C24 Dy1 C30 133.9(4) . . ?
C24 Dy1 C32 97.3(3) . . ?
C25 Dy1 C22 51.0(3) . . ?
C25 Dy1 C26 30.8(3) . . ?
C25 Dy1 C28 147.2(3) . . ?
C25 Dy1 C29 177.8(3) . . ?
C26 Dy1 C22 30.7(3) . . ?
C26 Dy1 C28 162.6(3) . . ?
C26 Dy1 C29 151.0(3) . . ?
C29 Dy1 C28 30.7(3) . . ?
C30 Dy1 C22 99.4(4) . . ?
C30 Dy1 C23 105.6(3) . . ?
C30 Dy1 C25 150.4(4) . . ?
C30 Dy1 C26 122.8(4) . . ?
C30 Dy1 C28 50.8(4) . . ?
C30 Dy1 C29 30.4(4) . . ?
C30 Dy1 C32 50.9(3) . . ?
C31 Dy1 C22 84.1(3) . . ?
C31 Dy1 C23 78.8(3) . . ?
C31 Dy1 C24 104.3(3) . . ?
C31 Dy1 C25 129.0(3) . . ?
C31 Dy1 C26 114.3(3) . . ?
C31 Dy1 C28 50.8(3) . . ?
C31 Dy1 C29 50.5(3) . . ?
C31 Dy1 C30 30.8(3) . . ?
C31 Dy1 C32 30.8(3) . . ?
C32 Dy1 C22 102.3(3) . . ?
C32 Dy1 C25 127.6(3) . . ?
C32 Dy1 C26 131.8(3) . . ?
C32 Dy1 C28 30.8(3) . . ?
C32 Dy1 C29 50.7(3) . . ?
C1 N1 C2 111.4(8) . . ?
C1 N1 C4 124.0(7) . . ?
C2 N1 C4 124.6(8) . . ?
C1 N2 C3 111.9(8) . . ?
C1 N2 C13 121.8(7) . . ?
C3 N2 C13 125.9(8) . . ?
N1 C1 Dy1 117.2(6) . . ?
N1 C1 N2 103.2(7) . . ?
N2 C1 Dy1 136.4(7) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.8(8) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(8) . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N1 118.6(8) . . ?
C9 C4 N1 118.8(8) . . ?
C9 C4 C5 122.4(9) . . ?
C4 C5 C6 115.9(9) . . ?
C4 C5 C10 123.6(9) . . ?
C6 C5 C10 120.3(8) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(9) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C11 117.5(9) . . ?
C8 C7 C6 118.9(8) . . ?
C8 C7 C11 123.4(9) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(9) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C12 122.3(9) . . ?
C8 C9 C4 119.2(9) . . ?
C8 C9 C12 118.5(9) . . ?
Dy1 C10 H10A 110.8 . . ?
Dy1 C10 H10B 110.8 . . ?
C5 C10 Dy1 104.9(6) . . ?
C5 C10 H10A 110.8 . . ?
C5 C10 H10B 110.8 . . ?
H10A C10 H10B 108.8 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 118.8(8) . . ?
C18 C13 N2 118.6(9) . . ?
C18 C13 C14 122.6(9) . . ?
C13 C14 C15 117.2(10) . . ?
C13 C14 C19 123.0(9) . . ?
C15 C14 C19 119.7(10) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.3(11) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 117.6(10) . . ?
C15 C16 C20 121.1(11) . . ?
C17 C16 C20 121.3(11) . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.7(11) . . ?
C18 C17 H17 118.6 . . ?
C13 C18 C17 117.5(10) . . ?
C13 C18 C21 122.0(9) . . ?
C17 C18 C21 120.5(10) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Dy1 73.4(5) . . ?
C23 C22 C26 106.1(9) . . ?
C23 C22 C27 128.2(10) . . ?
C26 C22 Dy1 74.0(5) . . ?
C26 C22 C27 125.7(10) . . ?
C27 C22 Dy1 119.1(7) . . ?
Dy1 C23 H23 116.0 . . ?
C22 C23 Dy1 76.1(5) . . ?
C22 C23 H23 125.6 . . ?
C24 C23 Dy1 74.3(6) . . ?
C24 C23 C22 108.8(9) . . ?
C24 C23 H23 125.6 . . ?
Dy1 C24 H24 115.3 . . ?
C23 C24 Dy1 75.7(6) . . ?
C23 C24 H24 124.7 . . ?
C23 C24 C25 110.5(11) . . ?
C25 C24 Dy1 76.1(6) . . ?
C25 C24 H24 124.7 . . ?
Dy1 C25 H25 116.9 . . ?
C24 C25 Dy1 73.6(6) . . ?
C24 C25 H25 127.1 . . ?
C24 C25 C26 105.8(9) . . ?
C26 C25 Dy1 74.7(5) . . ?
C26 C25 H25 127.1 . . ?
Dy1 C26 H26 116.6 . . ?
C22 C26 Dy1 75.3(5) . . ?
C22 C26 H26 125.6 . . ?
C25 C26 Dy1 74.5(5) . . ?
C25 C26 C22 108.8(9) . . ?
C25 C26 H26 125.6 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Dy1 74.1(6) . . ?
C29 C28 C33 126.8(9) . . ?
C32 C28 Dy1 72.7(5) . . ?
C32 C28 C29 106.6(9) . . ?
C32 C28 C33 126.4(10) . . ?
C33 C28 Dy1 122.5(7) . . ?
Dy1 C29 H29 117.8 . . ?
C28 C29 Dy1 75.2(5) . . ?
C28 C29 H29 125.7 . . ?
C30 C29 Dy1 73.1(6) . . ?
C30 C29 C28 108.5(8) . . ?
C30 C29 H29 125.7 . . ?
Dy1 C30 H30 115.9 . . ?
C29 C30 Dy1 76.4(6) . . ?
C29 C30 H30 125.9 . . ?
C31 C30 Dy1 73.9(6) . . ?
C31 C30 C29 108.1(10) . . ?
C31 C30 H30 125.9 . . ?
Dy1 C31 H31 115.5 . . ?
C30 C31 Dy1 75.3(6) . . ?
C30 C31 H31 125.7 . . ?
C30 C31 C32 108.7(10) . . ?
C32 C31 Dy1 75.7(6) . . ?
C32 C31 H31 125.7 . . ?
Dy1 C32 H32 116.2 . . ?
C28 C32 Dy1 76.4(6) . . ?
C28 C32 H32 126.0 . . ?
C31 C32 Dy1 73.5(6) . . ?
C31 C32 C28 108.1(10) . . ?
C31 C32 H32 126.0 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 Dy2 C55 108.9(3) . . ?
C34 Dy2 C56 86.7(3) . . ?
C34 Dy2 C57 95.6(4) . . ?
C34 Dy2 C58 125.8(4) . . ?
C34 Dy2 C59 136.1(3) . . ?
C34 Dy2 C61 109.5(3) . . ?
C34 Dy2 C62 85.5(3) . . ?
C34 Dy2 C63 91.4(3) . . ?
C34 Dy2 C64 121.9(4) . . ?
C34 Dy2 C65 135.3(3) . . ?
C43 Dy2 C34 74.5(3) . . ?
C43 Dy2 C55 139.1(3) . . ?
C43 Dy2 C56 114.3(3) . . ?
C43 Dy2 C57 88.9(3) . . ?
C43 Dy2 C58 93.6(3) . . ?
C43 Dy2 C59 122.3(3) . . ?
C43 Dy2 C61 79.9(3) . . ?
C43 Dy2 C62 90.3(3) . . ?
C43 Dy2 C63 120.7(3) . . ?
C43 Dy2 C64 130.7(4) . . ?
C43 Dy2 C65 103.0(4) . . ?
C56 Dy2 C55 30.2(3) . . ?
C56 Dy2 C59 49.6(3) . . ?
C56 Dy2 C61 161.4(3) . . ?
C56 Dy2 C62 151.0(3) . . ?
C57 Dy2 C55 50.3(3) . . ?
C57 Dy2 C56 30.3(3) . . ?
C57 Dy2 C59 49.8(3) . . ?
C57 Dy2 C61 148.4(4) . . ?
C57 Dy2 C62 178.5(4) . . ?
C57 Dy2 C65 129.1(4) . . ?
C58 Dy2 C55 50.3(3) . . ?
C58 Dy2 C56 49.9(4) . . ?
C58 Dy2 C57 30.4(4) . . ?
C58 Dy2 C59 29.9(3) . . ?
C58 Dy2 C61 120.4(4) . . ?
C58 Dy2 C62 148.4(4) . . ?
C58 Dy2 C65 98.9(4) . . ?
C59 Dy2 C55 30.5(3) . . ?
C59 Dy2 C61 113.2(3) . . ?
C61 Dy2 C55 131.5(3) . . ?
C62 Dy2 C55 130.3(3) . . ?
C62 Dy2 C59 129.8(3) . . ?
C62 Dy2 C61 30.1(3) . . ?
C63 Dy2 C55 100.1(3) . . ?
C63 Dy2 C56 122.1(3) . . ?
C63 Dy2 C57 150.3(3) . . ?
C63 Dy2 C58 136.2(4) . . ?
C63 Dy2 C59 107.7(3) . . ?
C63 Dy2 C61 50.7(3) . . ?
C63 Dy2 C62 30.5(3) . . ?
C63 Dy2 C65 50.6(4) . . ?
C64 Dy2 C55 83.5(3) . . ?
C64 Dy2 C56 112.9(4) . . ?
C64 Dy2 C57 129.2(4) . . ?
C64 Dy2 C58 106.1(4) . . ?
C64 Dy2 C59 80.0(3) . . ?
C64 Dy2 C61 51.0(4) . . ?
C64 Dy2 C62 50.6(3) . . ?
C64 Dy2 C63 31.2(4) . . ?
C64 Dy2 C65 30.6(4) . . ?
C65 Dy2 C55 101.4(3) . . ?
C65 Dy2 C56 130.8(4) . . ?
C65 Dy2 C59 83.9(3) . . ?
C65 Dy2 C61 30.6(4) . . ?
C65 Dy2 C62 49.8(3) . . ?
C34 N3 C35 111.5(8) . . ?
C34 N3 C37 123.3(8) . . ?
C35 N3 C37 125.2(8) . . ?
C34 N4 C36 112.3(8) . . ?
C34 N4 C46 124.3(8) . . ?
C36 N4 C46 123.4(8) . . ?
N3 C34 Dy2 117.2(6) . . ?
N4 C34 Dy2 136.7(7) . . ?
N4 C34 N3 103.0(8) . . ?
N3 C35 H35 126.4 . . ?
C36 C35 N3 107.1(9) . . ?
C36 C35 H35 126.4 . . ?
N4 C36 H36 127.0 . . ?
C35 C36 N4 106.1(8) . . ?
C35 C36 H36 127.0 . . ?
C38 C37 N3 118.6(8) . . ?
C42 C37 N3 117.8(8) . . ?
C42 C37 C38 123.6(9) . . ?
C37 C38 C39 115.2(9) . . ?
C37 C38 C43 124.1(9) . . ?
C39 C38 C43 120.4(9) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 C38 123.2(9) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C41 118.7(9) . . ?
C39 C40 C44 122.1(9) . . ?
C41 C40 C44 118.6(9) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(9) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C45 122.9(9) . . ?
C41 C42 C37 118.1(9) . . ?
C41 C42 C45 118.9(9) . . ?
Dy2 C43 H43A 110.9 . . ?
Dy2 C43 H43B 110.9 . . ?
C38 C43 Dy2 104.5(6) . . ?
C38 C43 H43A 110.9 . . ?
C38 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N4 118.8(9) . . ?
C47 C46 C51 122.2(10) . . ?
C51 C46 N4 119.0(9) . . ?
C46 C47 C52 122.4(10) . . ?
C48 C47 C46 116.3(10) . . ?
C48 C47 C52 121.3(10) . . ?
C47 C48 H48 118.3 . . ?
C49 C48 C47 123.3(11) . . ?
C49 C48 H48 118.3 . . ?
C48 C49 C53 122.3(11) . . ?
C50 C49 C48 117.9(10) . . ?
C50 C49 C53 119.7(12) . . ?
C49 C50 H50 118.9 . . ?
C49 C50 C51 122.2(11) . . ?
C51 C50 H50 118.9 . . ?
C46 C51 C54 122.8(9) . . ?
C50 C51 C46 118.1(10) . . ?
C50 C51 C54 119.1(9) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 Dy2 72.8(5) . . ?
C56 C55 C59 105.0(9) . . ?
C56 C55 C60 127.9(10) . . ?
C59 C55 Dy2 72.8(5) . . ?
C59 C55 C60 127.1(10) . . ?
C60 C55 Dy2 120.2(7) . . ?
Dy2 C56 H56 115.4 . . ?
C55 C56 Dy2 77.0(5) . . ?
C55 C56 H56 125.2 . . ?
C57 C56 Dy2 74.4(6) . . ?
C57 C56 C55 109.6(10) . . ?
C57 C56 H56 125.2 . . ?
Dy2 C57 H57 116.2 . . ?
C56 C57 Dy2 75.3(6) . . ?
C56 C57 H57 126.3 . . ?
C58 C57 Dy2 74.4(6) . . ?
C58 C57 C56 107.3(10) . . ?
C58 C57 H57 126.3 . . ?
Dy2 C58 H58 115.1 . . ?
C57 C58 Dy2 75.2(6) . . ?
C57 C58 H58 125.8 . . ?
C59 C58 Dy2 76.1(6) . . ?
C59 C58 C57 108.4(10) . . ?
C59 C58 H58 125.8 . . ?
Dy2 C59 H59 116.0 . . ?
C55 C59 Dy2 76.7(5) . . ?
C55 C59 H59 125.2 . . ?
C58 C59 Dy2 74.0(6) . . ?
C58 C59 C55 109.6(10) . . ?
C58 C59 H59 125.2 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Dy2 74.0(6) . . ?
C62 C61 C65 106.2(10) . . ?
C62 C61 C66 127.3(11) . . ?
C65 C61 Dy2 73.2(6) . . ?
C65 C61 C66 126.1(11) . . ?
C66 C61 Dy2 123.3(8) . . ?
Dy2 C62 H62 117.2 . . ?
C61 C62 Dy2 76.0(6) . . ?
C61 C62 H62 125.0 . . ?
C61 C62 C63 110.0(9) . . ?
C63 C62 Dy2 73.6(6) . . ?
C63 C62 H62 125.0 . . ?
Dy2 C63 H63 116.0 . . ?
C62 C63 Dy2 75.9(6) . . ?
C62 C63 H63 126.5 . . ?
C62 C63 C64 107.1(10) . . ?
C64 C63 Dy2 74.0(6) . . ?
C64 C63 H63 126.5 . . ?
Dy2 C64 H64 115.4 . . ?
C63 C64 Dy2 74.8(6) . . ?
C63 C64 H64 126.4 . . ?
C65 C64 Dy2 75.7(7) . . ?
C65 C64 C63 107.2(11) . . ?
C65 C64 H64 126.4 . . ?
Dy2 C65 H65 116.7 . . ?
C61 C65 Dy2 76.3(6) . . ?
C61 C65 H65 125.2 . . ?
C64 C65 Dy2 73.7(7) . . ?
C64 C65 C61 109.6(10) . . ?
C64 C65 H65 125.2 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.133
_oxdiff_exptl_absorpt_empirical_full_min 0.535
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.851(2)
2 0.149(2)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_[(CpMe)2Dy(Fc)]2
_database_code_depnum_ccdc_archive 'CCDC 1562970'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 Dy2 Fe2'
_chemical_formula_sum            'C44 H46 Dy2 Fe2'
_chemical_formula_weight         1011.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H46Fe2Dy2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4410(5)
_cell_length_b                   8.8007(3)
_cell_length_c                   17.6498(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.794(4)
_cell_angle_gamma                90
_cell_volume                     1710.04(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6995
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.4060
_cell_measurement_theta_min      4.0920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.183
_exptl_absorpt_correction_T_max  0.183
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             988
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 -22 0.3572
-6 -11 -5 0.3377
-3 -10 14 0.2982
3 0 22 0.3569
6 11 5 0.3382
2 11 -13 0.3088
15 0 -15 0.1844
-15 2 13 0.1928

_exptl_crystal_size_max          0.838
_exptl_crystal_size_mid          0.751
_exptl_crystal_size_min          0.42
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.2099 -0.3492 -22.1047 -0.7307 -0.5004 0.4644
-5.8184 -10.8329 -5.4109 -0.6516 -0.4491 -0.6113
-2.8554 -10.2299 14.0402 0.0044 0.0003 -1.0000
2.8626 -0.4618 22.3407 0.7027 0.4810 -0.5243
5.8031 10.9088 5.0417 0.6430 0.4432 0.6246
1.5702 10.5682 -12.9571 0.0499 -0.0684 0.9964
15.0667 0.0142 -14.8978 -0.5281 0.7707 0.3566
-15.3059 1.8493 13.1229 0.5550 -0.8091 -0.1931

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10803
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         3.571
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  53.00   1.00    1.00    --   11.69 -19.00 -60.00  119
  2  ω    -76.00 -33.00   1.00    1.00    --   11.69 178.00   0.00   43
  3  ω    -86.00  12.00   1.00    1.00    --  -12.16 -57.00-120.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0027232000
_diffrn_orient_matrix_UB_12      0.0452630000
_diffrn_orient_matrix_UB_13      0.0327368000
_diffrn_orient_matrix_UB_21      0.0642987000
_diffrn_orient_matrix_UB_22      0.0002781000
_diffrn_orient_matrix_UB_23      0.0132980000
_diffrn_orient_matrix_UB_31      0.0015686000
_diffrn_orient_matrix_UB_32      0.0667224000
_diffrn_orient_matrix_UB_33      -0.0222897000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3218
_reflns_number_total             3477
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+2.9426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.68221(2) 0.89492(2) 0.03778(2) 0.01031(7) Uani 1 1 d . . . . .
Fe1 Fe 0.58076(5) 1.17594(7) -0.16181(3) 0.01491(14) Uani 1 1 d . . . . .
C1 C 0.5534(4) 1.0609(4) -0.0633(2) 0.0115(8) Uani 1 1 d . . . . .
C2 C 0.5318(4) 1.2243(5) -0.0634(2) 0.0147(9) Uani 1 1 d . . . . .
H2 H 0.5734 1.2918 -0.0230 0.018 Uiso 1 1 calc R . . . .
C3 C 0.4391(4) 1.2700(5) -0.1326(2) 0.0176(9) Uani 1 1 d . . . . .
H3 H 0.4082 1.3699 -0.1449 0.021 Uiso 1 1 calc R . . . .
C4 C 0.4025(4) 1.1374(5) -0.1792(2) 0.0177(9) Uani 1 1 d . . . . .
H4 H 0.3437 1.1326 -0.2289 0.021 Uiso 1 1 calc R . . . .
C5 C 0.4709(4) 1.0126(5) -0.1371(2) 0.0156(9) Uani 1 1 d . . . . .
H5 H 0.4630 0.9106 -0.1553 0.019 Uiso 1 1 calc R . . . .
C6 C 0.7487(4) 1.1233(6) -0.1743(3) 0.0259(11) Uani 1 1 d . . . . .
H6 H 0.8022 1.0472 -0.1464 0.031 Uiso 1 1 calc R . . . .
C7 C 0.7450(5) 1.2752(6) -0.1513(3) 0.0303(12) Uani 1 1 d . . . . .
H7 H 0.7950 1.3203 -0.1047 0.036 Uiso 1 1 calc R . . . .
C8 C 0.6529(5) 1.3497(6) -0.2101(3) 0.0367(14) Uani 1 1 d . . . . .
H8 H 0.6310 1.4538 -0.2101 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6002(5) 1.2431(6) -0.2681(3) 0.0342(13) Uani 1 1 d . . . . .
H9 H 0.5359 1.2620 -0.3141 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6589(4) 1.1032(6) -0.2465(3) 0.0272(11) Uani 1 1 d . . . . .
H10 H 0.6413 1.0110 -0.2753 0.033 Uiso 1 1 calc R . . . .
C11 C 0.7987(5) 0.6315(5) 0.0158(3) 0.0220(10) Uani 1 1 d . . . . .
C12 C 0.6759(4) 0.5947(5) 0.0042(3) 0.0207(10) Uani 1 1 d . . . . .
H12 H 0.6444 0.5305 0.0371 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6073(4) 0.6678(5) -0.0638(2) 0.0207(10) Uani 1 1 d . . . . .
H13 H 0.5217 0.6621 -0.0848 0.025 Uiso 1 1 calc R . . . .
C14 C 0.6871(4) 0.7507(5) -0.0953(2) 0.0200(10) Uani 1 1 d . . . . .
H14 H 0.6655 0.8110 -0.1416 0.024 Uiso 1 1 calc R . . . .
C15 C 0.8043(4) 0.7291(5) -0.0463(3) 0.0232(10) Uani 1 1 d . . . . .
H15 H 0.8762 0.7730 -0.0537 0.028 Uiso 1 1 calc R . . . .
C16 C 0.9033(5) 0.5613(6) 0.0761(3) 0.0358(13) Uani 1 1 d . . . . .
H16A H 0.9713 0.6331 0.0895 0.054 Uiso 1 1 calc GR . . . .
H16B H 0.9287 0.4681 0.0546 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.8783 0.5368 0.1236 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.8790(4) 0.9588(5) 0.1598(2) 0.0198(9) Uani 1 1 d . . . . .
C18 C 0.9169(4) 0.9669(6) 0.0913(3) 0.0244(10) Uani 1 1 d . . . . .
H18 H 0.9718 0.8987 0.0772 0.029 Uiso 1 1 calc R . . . .
C19 C 0.8617(5) 1.0904(6) 0.0470(3) 0.0288(12) Uani 1 1 d . . . . .
H19 H 0.8712 1.1200 -0.0027 0.035 Uiso 1 1 calc R . . . .
C20 C 0.7898(4) 1.1633(5) 0.0881(3) 0.0294(12) Uani 1 1 d . . . . .
H20 H 0.7417 1.2515 0.0717 0.035 Uiso 1 1 calc R . . . .
C21 C 0.8017(4) 1.0824(5) 0.1583(3) 0.0218(10) Uani 1 1 d . . . . .
H21 H 0.7635 1.1075 0.1982 0.026 Uiso 1 1 calc R . . . .
C22 C 0.9200(5) 0.8451(6) 0.2254(3) 0.0360(13) Uani 1 1 d . . . . .
H22A H 0.8642 0.7583 0.2159 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.9205 0.8930 0.2756 0.054 Uiso 1 1 calc GR . . . .
H22C H 1.0021 0.8099 0.2275 0.054 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.461(4) . ?
Dy1 C2 2.811(4) 3_675 ?
Dy1 C11 2.754(4) . ?
Dy1 C12 2.705(4) . ?
Dy1 C13 2.666(4) . ?
Dy1 C14 2.683(4) . ?
Dy1 C15 2.723(4) . ?
Dy1 C17 2.717(4) . ?
Dy1 C18 2.669(4) . ?
Dy1 C19 2.649(4) . ?
Dy1 C20 2.700(4) . ?
Dy1 C21 2.745(4) . ?
Fe1 C1 2.108(4) . ?
Fe1 C2 2.011(4) . ?
Fe1 C3 2.008(4) . ?
Fe1 C4 2.007(4) . ?
Fe1 C5 2.034(4) . ?
Fe1 C6 2.046(5) . ?
Fe1 C7 2.035(5) . ?
Fe1 C8 2.032(5) . ?
Fe1 C9 2.036(4) . ?
Fe1 C10 2.042(4) . ?
C1 Dy1 2.878(4) 3_675 ?
C1 C2 1.460(5) . ?
C1 C5 1.449(6) . ?
C2 Dy1 2.811(4) 3_675 ?
C2 C3 1.440(6) . ?
C3 Dy1 2.846(4) 3_675 ?
C3 C4 1.423(6) . ?
C4 Dy1 2.926(4) 3_675 ?
C4 C5 1.433(6) . ?
C5 Dy1 2.911(4) 3_675 ?
C6 C7 1.401(7) . ?
C6 C10 1.412(7) . ?
C7 C8 1.423(7) . ?
C8 C9 1.398(8) . ?
C9 C10 1.405(7) . ?
C11 C12 1.400(7) . ?
C11 C15 1.408(6) . ?
C11 C16 1.502(7) . ?
C12 C13 1.399(6) . ?
C13 C14 1.396(6) . ?
C14 C15 1.396(6) . ?
C17 C18 1.393(6) . ?
C17 C21 1.398(6) . ?
C17 C22 1.506(6) . ?
C18 C19 1.387(7) . ?
C19 C20 1.392(7) . ?
C20 C21 1.403(7) . ?

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
C1 Dy1 C2 87.85(12) . 3_675 ?
C1 Dy1 C11 127.94(13) . . ?
C1 Dy1 C12 116.48(14) . . ?
C1 Dy1 C13 86.45(13) . . ?
C1 Dy1 C14 78.30(13) . . ?
C1 Dy1 C15 102.57(13) . . ?
C1 Dy1 C17 130.94(13) . . ?
C1 Dy1 C18 117.52(14) . . ?
C1 Dy1 C19 87.73(14) . . ?
C1 Dy1 C20 81.30(13) . . ?
C1 Dy1 C21 106.18(14) . . ?
C11 Dy1 C2 100.61(13) . 3_675 ?
C12 Dy1 C2 72.43(13) . 3_675 ?
C12 Dy1 C11 29.72(14) . . ?
C12 Dy1 C15 48.97(14) . . ?
C12 Dy1 C17 110.04(14) . . ?
C12 Dy1 C21 137.32(14) . . ?
C13 Dy1 C2 72.15(13) . 3_675 ?
C13 Dy1 C11 49.70(14) . . ?
C13 Dy1 C12 30.18(14) . . ?
C13 Dy1 C14 30.26(13) . . ?
C13 Dy1 C15 49.46(14) . . ?
C13 Dy1 C17 137.17(14) . . ?
C13 Dy1 C18 121.62(15) . . ?
C13 Dy1 C20 155.72(15) . . ?
C13 Dy1 C21 166.67(14) . . ?
C14 Dy1 C2 100.98(13) . 3_675 ?
C14 Dy1 C11 49.64(13) . . ?
C14 Dy1 C12 49.58(13) . . ?
C14 Dy1 C15 29.93(14) . . ?
C14 Dy1 C17 125.56(14) . . ?
C14 Dy1 C20 125.84(15) . . ?
C14 Dy1 C21 146.94(14) . . ?
C15 Dy1 C2 119.06(13) . 3_675 ?
C15 Dy1 C11 29.79(13) . . ?
C15 Dy1 C21 121.59(14) . . ?
C17 Dy1 C2 121.32(12) . 3_675 ?
C17 Dy1 C11 87.57(14) . . ?
C17 Dy1 C15 96.08(14) . . ?
C17 Dy1 C21 29.65(14) . . ?
C18 Dy1 C2 150.22(13) . 3_675 ?
C18 Dy1 C11 76.76(15) . . ?
C18 Dy1 C12 105.87(15) . . ?
C18 Dy1 C14 99.42(14) . . ?
C18 Dy1 C15 72.81(14) . . ?
C18 Dy1 C17 29.95(13) . . ?
C18 Dy1 C20 49.54(15) . . ?
C18 Dy1 C21 48.86(14) . . ?
C19 Dy1 C2 157.95(14) . 3_675 ?
C19 Dy1 C11 99.14(16) . . ?
C19 Dy1 C12 128.43(16) . . ?
C19 Dy1 C13 129.06(15) . . ?
C19 Dy1 C14 99.25(15) . . ?
C19 Dy1 C15 82.98(15) . . ?
C19 Dy1 C17 49.90(14) . . ?
C19 Dy1 C18 30.23(15) . . ?
C19 Dy1 C20 30.15(16) . . ?
C19 Dy1 C21 49.29(14) . . ?
C20 Dy1 C2 127.80(14) . 3_675 ?
C20 Dy1 C11 126.03(15) . . ?
C20 Dy1 C12 155.42(15) . . ?
C20 Dy1 C15 113.13(16) . . ?
C20 Dy1 C17 49.68(14) . . ?
C20 Dy1 C21 29.85(14) . . ?
C21 Dy1 C2 111.82(13) . 3_675 ?
C21 Dy1 C11 117.22(14) . . ?
C2 Fe1 C1 41.43(15) . . ?
C2 Fe1 C5 68.30(16) . . ?
C2 Fe1 C6 129.21(19) . . ?
C2 Fe1 C7 107.32(19) . . ?
C2 Fe1 C8 116.3(2) . . ?
C2 Fe1 C9 149.37(19) . . ?
C2 Fe1 C10 168.28(19) . . ?
C3 Fe1 C1 71.04(16) . . ?
C3 Fe1 C2 41.99(17) . . ?
C3 Fe1 C5 69.33(17) . . ?
C3 Fe1 C6 165.53(19) . . ?
C3 Fe1 C7 126.11(19) . . ?
C3 Fe1 C8 104.23(19) . . ?
C3 Fe1 C9 114.52(19) . . ?
C3 Fe1 C10 149.53(19) . . ?
C4 Fe1 C1 70.86(16) . . ?
C4 Fe1 C2 69.94(17) . . ?
C4 Fe1 C3 41.51(17) . . ?
C4 Fe1 C5 41.54(17) . . ?
C4 Fe1 C6 152.93(19) . . ?
C4 Fe1 C7 164.0(2) . . ?
C4 Fe1 C8 125.1(2) . . ?
C4 Fe1 C9 105.7(2) . . ?
C4 Fe1 C10 117.70(19) . . ?
C5 Fe1 C1 40.90(15) . . ?
C5 Fe1 C6 121.12(18) . . ?
C5 Fe1 C7 153.31(19) . . ?
C5 Fe1 C9 129.2(2) . . ?
C5 Fe1 C10 110.80(19) . . ?
C6 Fe1 C1 109.57(17) . . ?
C7 Fe1 C1 118.13(18) . . ?
C7 Fe1 C6 40.17(19) . . ?
C7 Fe1 C9 68.3(2) . . ?
C7 Fe1 C10 67.9(2) . . ?
C8 Fe1 C1 151.2(2) . . ?
C8 Fe1 C5 165.3(2) . . ?
C8 Fe1 C6 67.9(2) . . ?
C8 Fe1 C7 41.0(2) . . ?
C8 Fe1 C9 40.2(2) . . ?
C8 Fe1 C10 67.7(2) . . ?
C9 Fe1 C1 167.8(2) . . ?
C9 Fe1 C6 68.0(2) . . ?
C9 Fe1 C10 40.31(19) . . ?
C10 Fe1 C1 130.23(18) . . ?
C10 Fe1 C6 40.42(19) . . ?
Dy1 C1 Dy1 111.60(13) . 3_675 ?
Fe1 C1 Dy1 133.57(18) . . ?
Fe1 C1 Dy1 114.82(16) . 3_675 ?
C2 C1 Dy1 72.6(2) . 3_675 ?
C2 C1 Dy1 130.8(3) . . ?
C2 C1 Fe1 65.7(2) . . ?
C5 C1 Dy1 76.8(2) . 3_675 ?
C5 C1 Dy1 126.4(3) . . ?
C5 C1 Fe1 66.8(2) . . ?
C5 C1 C2 102.7(3) . . ?
Fe1 C2 Dy1 121.30(18) . 3_675 ?
C1 C2 Dy1 77.7(2) . 3_675 ?
C1 C2 Fe1 72.8(2) . . ?
C3 C2 Dy1 76.6(2) . 3_675 ?
C3 C2 Fe1 68.9(2) . . ?
C3 C2 C1 111.2(4) . . ?
Fe1 C3 Dy1 119.83(18) . 3_675 ?
C2 C3 Dy1 73.9(2) . 3_675 ?
C2 C3 Fe1 69.1(2) . . ?
C4 C3 Dy1 78.9(2) . 3_675 ?
C4 C3 Fe1 69.2(2) . . ?
C4 C3 C2 107.1(4) . . ?
Fe1 C4 Dy1 116.42(18) . 3_675 ?
C3 C4 Dy1 72.6(2) . 3_675 ?
C3 C4 Fe1 69.3(2) . . ?
C3 C4 C5 107.2(4) . . ?
C5 C4 Dy1 75.2(2) . 3_675 ?
C5 C4 Fe1 70.2(2) . . ?
Fe1 C5 Dy1 116.11(17) . 3_675 ?
C1 C5 Dy1 74.3(2) . 3_675 ?
C1 C5 Fe1 72.3(2) . . ?
C4 C5 Dy1 76.4(2) . 3_675 ?
C4 C5 Fe1 68.2(2) . . ?
C4 C5 C1 111.8(4) . . ?
C7 C6 Fe1 69.5(3) . . ?
C7 C6 C10 108.0(4) . . ?
C10 C6 Fe1 69.6(3) . . ?
C6 C7 Fe1 70.3(3) . . ?
C6 C7 C8 107.6(5) . . ?
C8 C7 Fe1 69.4(3) . . ?
C7 C8 Fe1 69.6(3) . . ?
C9 C8 Fe1 70.1(3) . . ?
C9 C8 C7 108.2(5) . . ?
C8 C9 Fe1 69.8(3) . . ?
C8 C9 C10 108.1(5) . . ?
C10 C9 Fe1 70.1(3) . . ?
C6 C10 Fe1 69.9(3) . . ?
C9 C10 Fe1 69.6(3) . . ?
C9 C10 C6 108.2(5) . . ?
C12 C11 Dy1 73.2(2) . . ?
C12 C11 C15 106.4(4) . . ?
C12 C11 C16 125.7(4) . . ?
C15 C11 Dy1 73.9(2) . . ?
C15 C11 C16 127.3(5) . . ?
C16 C11 Dy1 124.7(3) . . ?
C11 C12 Dy1 77.1(2) . . ?
C13 C12 Dy1 73.4(2) . . ?
C13 C12 C11 109.0(4) . . ?
C12 C13 Dy1 76.5(2) . . ?
C14 C13 Dy1 75.6(2) . . ?
C14 C13 C12 107.9(4) . . ?
C13 C14 Dy1 74.2(2) . . ?
C13 C14 C15 107.7(4) . . ?
C15 C14 Dy1 76.6(2) . . ?
C11 C15 Dy1 76.3(2) . . ?
C14 C15 Dy1 73.5(2) . . ?
C14 C15 C11 109.0(4) . . ?
C18 C17 Dy1 73.1(2) . . ?
C18 C17 C21 106.8(4) . . ?
C18 C17 C22 126.6(5) . . ?
C21 C17 Dy1 76.3(2) . . ?
C21 C17 C22 126.5(4) . . ?
C22 C17 Dy1 119.3(3) . . ?
C17 C18 Dy1 76.9(3) . . ?
C19 C18 Dy1 74.1(3) . . ?
C19 C18 C17 109.1(4) . . ?
C18 C19 Dy1 75.7(3) . . ?
C18 C19 C20 108.1(4) . . ?
C20 C19 Dy1 76.9(3) . . ?
C19 C20 Dy1 72.9(3) . . ?
C19 C20 C21 107.3(4) . . ?
C21 C20 Dy1 76.8(2) . . ?
C17 C21 Dy1 74.1(2) . . ?
C17 C21 C20 108.7(4) . . ?
C20 C21 Dy1 73.3(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.997
_oxdiff_exptl_absorpt_empirical_full_min 0.601
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_[(CpMe)2DyBu]2
_database_code_depnum_ccdc_archive 'CCDC 1562969'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H23 Dy)'
_chemical_formula_sum            'C32 H46 Dy2'
_chemical_formula_weight         755.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H40Dy
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.4524(9)
_cell_length_b                   15.4426(6)
_cell_length_c                   13.0677(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2916.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7872
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      25.8010
_cell_measurement_theta_min      3.3880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28480
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         3.221
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  87.00   1.00    1.20    --   18.86  57.00 -30.00   30
  2  ω    -54.00  58.00   1.00    1.20    --   18.86 -19.00 -60.00  112
  3  ω     17.00  50.00   1.00    1.20    --   18.86  57.00 -30.00   33
  4  ω    -37.00  -9.00   1.00    1.20    --  -17.77  57.00 -30.00   28
  5  ω    -19.00  45.00   1.00    1.20    --   18.86 -19.00-150.00   64
  6  ω    -38.00  30.00   1.00    1.20    --  -17.77  57.00-120.00   68
  7  ω    -21.00   7.00   1.00    1.20    --  -17.77 -77.00  30.00   28
  8  ω    -45.00  10.00   1.00    1.20    --  -17.77 -77.00 150.00   55
  9  ω     47.00  73.00   1.00    1.20    --   18.86-121.00   2.00   26
 10  ω    -11.00  15.00   1.00    1.20    --   18.86 -99.00-120.00   26
 11  ω     42.00  91.00   1.00    1.20    --   18.86 178.00-120.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0324433000
_diffrn_orient_matrix_UB_12      0.0352313000
_diffrn_orient_matrix_UB_13      0.0163751000
_diffrn_orient_matrix_UB_21      -0.0374583000
_diffrn_orient_matrix_UB_22      0.0337206000
_diffrn_orient_matrix_UB_23      -0.0104522000
_diffrn_orient_matrix_UB_31      -0.0221851000
_diffrn_orient_matrix_UB_32      -0.0053877000
_diffrn_orient_matrix_UB_33      0.0416208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4881
_reflns_number_total             5963
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.521
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5963
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+46.1780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1727
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(8)
 0.44(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C21-C26 = C21A-C26A
 1.55 with sigma of 0.02
4. Rigid bond restraints
 C1, C2, C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, C18, C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23A, C23A, C23A, C22A, C22A, C22A, C21A, C21A, C21A, C21A, C25A, C25A, C25A,
 C24A, C24A, C24A, C26A, C26A, C22, C22, C22, C21, C21, C21, C21, C25, C25, C25,
  C24, C24, C24, C23, C23, C23, C26, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C23A \\sim C23A \\sim C23A \\sim C22A \\sim C22A \\sim C22A \\sim C21A \\sim
C21A \\sim C21A \\sim C21A \\sim C25A \\sim C25A \\sim C25A \\sim C24A \\sim
C24A \\sim C24A \\sim C26A \\sim C26A \\sim C22 \\sim C22 \\sim C22 \\sim C21
\\sim C21 \\sim C21 \\sim C21 \\sim C25 \\sim C25 \\sim C25 \\sim C24 \\sim C24
\\sim C24 \\sim C23 \\sim C23 \\sim C23 \\sim C26 \\sim C26: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C32) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
6. Rigid body (RIGU) restrains
 Dy2A, Dy2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(Dy2A)=Sof(H17C)=Sof(H17D)=Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=
 Sof(C21A)=Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=Sof(C26A)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=1-FVAR(1)
 Sof(Dy2)=Sof(H17A)=Sof(H17B)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(C25)=Sof(H25)=
 Sof(C24)=Sof(H24)=Sof(C23)=Sof(H23)=Sof(C26)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C17(H17A,H17B), C17(H17C,H17D),
 C18(H18A,H18B), C19(H19A,H19B)
8.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C26A(H26A,H26B,H26C)
8.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C23A(H23A), C22A(H22A), C25A(H25A), C24A(H24A), C28(H28), C29(H29), C30(H30),
 C31(H31), C22(H22), C25(H25), C24(H24), C23(H23)
8.d Fitted pentagon refined as free rotating group:
 C23A(C22A,C21A,C25A,C24A), C22(C21,C25,C24,C23)
8.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C32(H32A,H32B,
 H32C), C26(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.61834(7) -0.02916(5) 0.00791(7) 0.0398(3) Uani 1 1 d . . . . .
C1 C 0.4704(14) -0.1154(11) 0.0305(15) 0.038(4) Uani 1 1 d . U . . .
H1A H 0.4529 -0.1251 0.1028 0.046 Uiso 1 1 calc R . . . .
H1B H 0.4175 -0.0929 -0.0096 0.046 Uiso 1 1 calc R . . . .
C2 C 0.5180(16) -0.1904(11) -0.0178(14) 0.043(4) Uani 1 1 d . U . . .
H2A H 0.5852 -0.1785 -0.0207 0.052 Uiso 1 1 calc R . . . .
H2B H 0.4955 -0.1968 -0.0890 0.052 Uiso 1 1 calc R . . . .
C3 C 0.5019(18) -0.2760(12) 0.0401(16) 0.048(5) Uani 1 1 d . U . . .
H3A H 0.4346 -0.2876 0.0433 0.058 Uiso 1 1 calc R . . . .
H3B H 0.5246 -0.2694 0.1112 0.058 Uiso 1 1 calc R . . . .
C4 C 0.551(2) -0.3546(13) -0.009(2) 0.074(7) Uani 1 1 d . U . . .
H4A H 0.5314 -0.3596 -0.0810 0.111 Uiso 1 1 calc GR . . . .
H4B H 0.5333 -0.4075 0.0276 0.111 Uiso 1 1 calc GR . . . .
H4C H 0.6177 -0.3467 -0.0058 0.111 Uiso 1 1 calc GR . . . .
C5 C 0.730(2) -0.1119(17) 0.1367(19) 0.054(7) Uani 1 1 d . . . . .
C6 C 0.770(2) -0.026(2) 0.1279(19) 0.065(8) Uani 1 1 d . . . . .
H6 H 0.8284 -0.0134 0.0990 0.077 Uiso 1 1 calc R . . . .
C7 C 0.710(3) 0.035(2) 0.168(2) 0.064(8) Uani 1 1 d . . . . .
H7 H 0.7180 0.0964 0.1661 0.077 Uiso 1 1 calc R . . . .
C8 C 0.638(2) -0.007(2) 0.2087(18) 0.065(8) Uani 1 1 d . . . . .
H8 H 0.5881 0.0192 0.2437 0.078 Uiso 1 1 calc R . . . .
C9 C 0.648(2) -0.097(2) 0.1925(18) 0.063(8) Uani 1 1 d . . . . .
H9 H 0.6069 -0.1403 0.2157 0.076 Uiso 1 1 calc R . . . .
C10 C 0.774(3) -0.195(2) 0.101(5) 0.19(3) Uani 1 1 d . . . . .
H10A H 0.8308 -0.1820 0.0634 0.280 Uiso 1 1 calc R . . . .
H10B H 0.7886 -0.2315 0.1603 0.280 Uiso 1 1 calc R . . . .
H10C H 0.7309 -0.2262 0.0559 0.280 Uiso 1 1 calc R . . . .
C11 C 0.698(3) -0.0958(19) -0.163(2) 0.074(11) Uani 1 1 d . . . . .
C12 C 0.620(3) -0.051(2) -0.1948(19) 0.073(10) Uani 1 1 d . . . . .
H12 H 0.5651 -0.0751 -0.2237 0.088 Uiso 1 1 calc R . . . .
C13 C 0.637(3) 0.038(2) -0.1758(18) 0.077(10) Uani 1 1 d . . . . .
H13 H 0.5968 0.0841 -0.1917 0.093 Uiso 1 1 calc R . . . .
C14 C 0.723(3) 0.046(2) -0.130(2) 0.074(10) Uani 1 1 d . . . . .
H14 H 0.7514 0.0982 -0.1085 0.089 Uiso 1 1 calc R . . . .
C15 C 0.760(2) -0.035(2) -0.122(2) 0.071(10) Uani 1 1 d . . . . .
H15 H 0.8185 -0.0480 -0.0937 0.085 Uiso 1 1 calc R . . . .
C16 C 0.722(3) -0.193(3) -0.175(3) 0.13(2) Uani 1 1 d . . . . .
H16A H 0.6659 -0.2248 -0.1970 0.202 Uiso 1 1 calc GR . . . .
H16B H 0.7431 -0.2169 -0.1098 0.202 Uiso 1 1 calc GR . . . .
H16C H 0.7701 -0.2004 -0.2270 0.202 Uiso 1 1 calc GR . . . .
Dy2A Dy 0.4679(8) 0.3999(3) 0.4817(2) 0.0615(17) Uani 0.71(2) 1 d . U P A 2
Dy2 Dy 0.4383(4) 0.3821(8) 0.4923(9) 0.0449(19) Uani 0.29(2) 1 d . U P A 1
C17 C 0.382(2) 0.5442(18) 0.494(3) 0.089(7) Uani 1 1 d . U . . .
H17A H 0.3843 0.5723 0.5618 0.107 Uiso 0.29(2) 1 calc R . P A 1
H17B H 0.4104 0.5810 0.4402 0.107 Uiso 0.29(2) 1 calc R . P A 1
H17C H 0.3833 0.5690 0.5636 0.107 Uiso 0.71(2) 1 calc R . P A 2
H17D H 0.4046 0.5873 0.4435 0.107 Uiso 0.71(2) 1 calc R . P A 2
C18 C 0.299(3) 0.5111(19) 0.469(3) 0.095(8) Uani 1 1 d . U . . .
H18A H 0.2988 0.4499 0.4910 0.114 Uiso 1 1 calc R . . . .
H18B H 0.2952 0.5109 0.3931 0.114 Uiso 1 1 calc R . . . .
C19 C 0.211(2) 0.553(2) 0.509(4) 0.113(9) Uani 1 1 d . U . . .
H19A H 0.2149 0.5576 0.5844 0.135 Uiso 1 1 calc R . . . .
H19B H 0.2054 0.6120 0.4806 0.135 Uiso 1 1 calc R . . . .
C20 C 0.129(3) 0.502(2) 0.481(3) 0.122(11) Uani 1 1 d . U . . .
H20A H 0.1100 0.5170 0.4113 0.183 Uiso 1 1 calc GR . . . .
H20B H 0.0786 0.5154 0.5287 0.183 Uiso 1 1 calc GR . . . .
H20C H 0.1437 0.4402 0.4847 0.183 Uiso 1 1 calc GR . . . .
C23A C 0.377(3) 0.314(2) 0.630(3) 0.101(9) Uani 0.71(2) 1 d . U P A 2
H23A H 0.3125 0.3062 0.6175 0.121 Uiso 0.71(2) 1 calc R . P A 2
C22A C 0.448(3) 0.2551(19) 0.603(3) 0.094(10) Uani 0.71(2) 1 d G U P A 2
H22A H 0.4401 0.2015 0.5679 0.113 Uiso 0.71(2) 1 calc R . P A 2
C21A C 0.534(3) 0.291(3) 0.635(3) 0.099(10) Uani 0.71(2) 1 d DG U P A 2
C25A C 0.515(3) 0.371(2) 0.684(2) 0.099(10) Uani 0.71(2) 1 d G U P A 2
H25A H 0.5598 0.4090 0.7128 0.119 Uiso 0.71(2) 1 calc R . P A 2
C24A C 0.418(3) 0.385(2) 0.680(3) 0.099(10) Uani 0.71(2) 1 d G U P A 2
H24A H 0.3864 0.4344 0.7071 0.118 Uiso 0.71(2) 1 calc R . P A 2
C26A C 0.625(4) 0.241(4) 0.623(5) 0.145(17) Uani 0.71(2) 1 d D U P A 2
H26A H 0.6139 0.1870 0.5854 0.217 Uiso 0.71(2) 1 calc R . P A 2
H26B H 0.6693 0.2768 0.5842 0.217 Uiso 0.71(2) 1 calc R . P A 2
H26C H 0.6511 0.2278 0.6902 0.217 Uiso 0.71(2) 1 calc R . P A 2
C27 C 0.505(2) 0.2836(18) 0.3395(18) 0.054(7) Uani 1 1 d . . . . .
C28 C 0.413(3) 0.271(3) 0.347(2) 0.094(13) Uani 1 1 d . . . . .
H28 H 0.3847 0.2197 0.3701 0.112 Uiso 1 1 calc R . . A .
C29 C 0.368(3) 0.343(3) 0.317(3) 0.101(14) Uani 1 1 d . . . . .
H29 H 0.3029 0.3534 0.3192 0.122 Uiso 1 1 calc R . . A .
C30 C 0.438(2) 0.401(3) 0.2792(19) 0.075(9) Uani 1 1 d . . . . .
H30 H 0.4264 0.4555 0.2481 0.090 Uiso 1 1 calc R . . A .
C31 C 0.527(3) 0.366(2) 0.295(2) 0.087(12) Uani 1 1 d . . . . .
H31 H 0.5857 0.3900 0.2805 0.104 Uiso 1 1 calc R . . A .
C32 C 0.580(3) 0.224(3) 0.351(4) 0.146(19) Uani 1 1 d . U . . .
H32A H 0.6030 0.2268 0.4213 0.219 Uiso 1 1 calc GR . . . .
H32B H 0.6294 0.2397 0.3034 0.219 Uiso 1 1 calc GR . . . .
H32C H 0.5580 0.1654 0.3361 0.219 Uiso 1 1 calc GR . . . .
C22 C 0.426(7) 0.249(5) 0.596(7) 0.096(10) Uani 0.29(2) 1 d . U P A 1
H22 H 0.4456 0.1952 0.5671 0.115 Uiso 0.29(2) 1 calc R . P A 1
C21 C 0.481(6) 0.303(7) 0.660(7) 0.097(10) Uani 0.29(2) 1 d DG U P A 1
C25 C 0.426(8) 0.376(5) 0.687(7) 0.098(10) Uani 0.29(2) 1 d G U P A 1
H25 H 0.4451 0.4231 0.7288 0.118 Uiso 0.29(2) 1 calc R . P A 1
C24 C 0.338(6) 0.366(5) 0.640(6) 0.094(11) Uani 0.29(2) 1 d G U P A 1
H24 H 0.2876 0.4058 0.6458 0.113 Uiso 0.29(2) 1 calc R . P A 1
C23 C 0.338(6) 0.288(5) 0.584(6) 0.091(11) Uani 0.29(2) 1 d G U P A 1
H23 H 0.2879 0.2649 0.5459 0.109 Uiso 0.29(2) 1 calc R . P A 1
C26 C 0.579(7) 0.297(9) 0.705(9) 0.114(16) Uani 0.29(2) 1 d D U P A 1
H26D H 0.5883 0.2389 0.7343 0.171 Uiso 0.29(2) 1 calc GR . P A 1
H26E H 0.5866 0.3404 0.7590 0.171 Uiso 0.29(2) 1 calc GR . P A 1
H26F H 0.6249 0.3069 0.6511 0.171 Uiso 0.29(2) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.536(18) . ?
Dy1 C1 2.591(18) 2_655 ?
Dy1 C5 2.65(3) . ?
Dy1 C6 2.69(3) . ?
Dy1 C7 2.66(3) . ?
Dy1 C8 2.66(2) . ?
Dy1 C9 2.66(3) . ?
Dy1 C11 2.71(2) . ?
Dy1 C12 2.67(2) . ?
Dy1 C13 2.63(2) . ?
Dy1 C14 2.63(3) . ?
Dy1 C15 2.66(3) . ?
C1 C2 1.49(3) . ?
C2 C3 1.54(2) . ?
C3 C4 1.54(3) . ?
C5 C6 1.45(4) . ?
C5 C9 1.40(4) . ?
C5 C10 1.51(5) . ?
C6 C7 1.38(4) . ?
C7 C8 1.34(5) . ?
C8 C9 1.41(5) . ?
C11 C12 1.40(5) . ?
C11 C15 1.39(5) . ?
C11 C16 1.55(5) . ?
C12 C13 1.41(4) . ?
C13 C14 1.38(5) . ?
C14 C15 1.36(5) . ?
Dy2A Dy2A 3.229(15) 2_665 ?
Dy2A C17 2.55(3) . ?
Dy2A C23A 2.70(4) . ?
Dy2A C22A 2.75(4) . ?
Dy2A C21A 2.79(4) . ?
Dy2A C25A 2.76(3) . ?
Dy2A C24A 2.70(4) . ?
Dy2A C27 2.64(2) . ?
Dy2A C28 2.77(3) . ?
Dy2A C29 2.74(3) . ?
Dy2A C30 2.68(3) . ?
Dy2A C31 2.63(3) . ?
Dy2 C17 2.63(3) . ?
Dy2 C27 2.69(2) . ?
Dy2 C28 2.58(3) . ?
Dy2 C29 2.58(3) . ?
Dy2 C30 2.80(3) . ?
Dy2 C31 2.89(3) . ?
Dy2 C22 2.48(10) . ?
Dy2 C21 2.58(9) . ?
Dy2 C25 2.55(9) . ?
Dy2 C24 2.43(9) . ?
Dy2 C23 2.38(9) . ?
C17 C18 1.34(4) . ?
C18 C19 1.52(4) . ?
C19 C20 1.47(4) . ?
C23A C22A 1.4200 . ?
C23A C24A 1.4200 . ?
C22A C21A 1.4200 . ?
C21A C25A 1.4200 . ?
C21A C26A 1.54(3) . ?
C25A C24A 1.4200 . ?
C27 C28 1.34(4) . ?
C27 C31 1.43(4) . ?
C27 C32 1.43(5) . ?
C28 C29 1.35(5) . ?
C29 C30 1.44(5) . ?
C30 C31 1.41(5) . ?
C22 C21 1.4200 . ?
C22 C23 1.4200 . ?
C21 C25 1.4200 . ?
C21 C26 1.54(3) . ?
C25 C24 1.4200 . ?
C24 C23 1.4200 . ?

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
C1 Dy1 C1 91.2(5) . 2_655 ?
C1 Dy1 C5 129.9(7) 2_655 . ?
C1 Dy1 C5 100.6(8) . . ?
C1 Dy1 C6 128.8(8) . . ?
C1 Dy1 C6 108.6(9) 2_655 . ?
C1 Dy1 C7 80.5(8) 2_655 . ?
C1 Dy1 C7 121.6(9) . . ?
C1 Dy1 C8 92.5(9) . . ?
C1 Dy1 C8 80.3(8) 2_655 . ?
C1 Dy1 C9 80.0(7) . . ?
C1 Dy1 C9 108.4(9) 2_655 . ?
C1 Dy1 C11 104.8(9) . . ?
C1 Dy1 C11 129.1(9) 2_655 . ?
C1 Dy1 C12 103.0(10) 2_655 . ?
C1 Dy1 C12 93.2(9) . . ?
C1 Dy1 C13 113.6(9) . . ?
C1 Dy1 C13 79.5(9) 2_655 . ?
C1 Dy1 C14 89.1(9) 2_655 . ?
C1 Dy1 C14 142.9(9) . . ?
C1 Dy1 C15 134.8(9) . . ?
C1 Dy1 C15 118.8(9) 2_655 . ?
C5 Dy1 C6 31.6(9) . . ?
C5 Dy1 C7 51.9(9) . . ?
C5 Dy1 C8 51.0(9) . . ?
C5 Dy1 C9 30.5(9) . . ?
C5 Dy1 C11 94.6(11) . . ?
C5 Dy1 C12 124.4(11) . . ?
C5 Dy1 C15 85.7(11) . . ?
C6 Dy1 C11 98.0(12) . . ?
C7 Dy1 C6 29.9(9) . . ?
C7 Dy1 C9 50.0(10) . . ?
C7 Dy1 C11 125.0(13) . . ?
C7 Dy1 C12 145.2(11) . . ?
C8 Dy1 C6 48.3(10) . . ?
C8 Dy1 C7 29.1(10) . . ?
C8 Dy1 C9 30.7(10) . . ?
C8 Dy1 C11 144.3(12) . . ?
C8 Dy1 C12 173.4(12) . . ?
C9 Dy1 C6 49.3(9) . . ?
C9 Dy1 C11 121.6(11) . . ?
C9 Dy1 C12 147.9(12) . . ?
C12 Dy1 C6 125.1(11) . . ?
C12 Dy1 C11 30.1(11) . . ?
C13 Dy1 C5 134.8(11) . . ?
C13 Dy1 C6 116.1(10) . . ?
C13 Dy1 C7 121.1(11) . . ?
C13 Dy1 C8 147.1(11) . . ?
C13 Dy1 C9 164.6(11) . . ?
C13 Dy1 C11 49.7(11) . . ?
C13 Dy1 C12 30.9(9) . . ?
C13 Dy1 C15 49.3(12) . . ?
C14 Dy1 C5 107.4(12) . . ?
C14 Dy1 C6 85.6(11) . . ?
C14 Dy1 C7 95.0(10) . . ?
C14 Dy1 C8 124.0(11) . . ?
C14 Dy1 C9 134.5(11) . . ?
C14 Dy1 C11 49.9(9) . . ?
C14 Dy1 C12 50.9(9) . . ?
C14 Dy1 C13 30.5(10) . . ?
C14 Dy1 C15 29.7(10) . . ?
C15 Dy1 C6 75.5(9) . . ?
C15 Dy1 C7 97.6(11) . . ?
C15 Dy1 C8 123.5(11) . . ?
C15 Dy1 C9 116.1(11) . . ?
C15 Dy1 C11 30.1(11) . . ?
C15 Dy1 C12 49.9(11) . . ?
C2 C1 Dy1 88.3(12) . . ?
C1 C2 Dy1 60.9(9) . . ?
C1 C2 C3 112.9(17) . . ?
C3 C2 Dy1 139.0(13) . . ?
C2 C3 C4 113.6(18) . . ?
C6 C5 Dy1 75.6(15) . . ?
C6 C5 C10 126(3) . . ?
C9 C5 Dy1 75.2(17) . . ?
C9 C5 C6 103(3) . . ?
C9 C5 C10 131(3) . . ?
C10 C5 Dy1 118(3) . . ?
C5 C6 Dy1 72.8(17) . . ?
C7 C6 Dy1 74.0(18) . . ?
C7 C6 C5 110(3) . . ?
C6 C7 Dy1 76.1(16) . . ?
C8 C7 Dy1 75.3(17) . . ?
C8 C7 C6 107(3) . . ?
C7 C8 Dy1 75.6(16) . . ?
C7 C8 C9 110(3) . . ?
C9 C8 Dy1 74.8(15) . . ?
C5 C9 Dy1 74.3(15) . . ?
C5 C9 C8 109(3) . . ?
C8 C9 Dy1 74.5(16) . . ?
C12 C11 Dy1 73.3(15) . . ?
C12 C11 C16 129(4) . . ?
C15 C11 Dy1 72.9(14) . . ?
C15 C11 C12 107(3) . . ?
C15 C11 C16 124(4) . . ?
C16 C11 Dy1 123(2) . . ?
C11 C12 Dy1 76.6(16) . . ?
C11 C12 C13 106(3) . . ?
C13 C12 Dy1 72.9(14) . . ?
C12 C13 Dy1 76.2(15) . . ?
C14 C13 Dy1 74.7(16) . . ?
C14 C13 C12 109(4) . . ?
C13 C14 Dy1 74.8(16) . . ?
C15 C14 Dy1 76.6(16) . . ?
C15 C14 C13 107(3) . . ?
C11 C15 Dy1 77.0(16) . . ?
C14 C15 Dy1 73.7(17) . . ?
C14 C15 C11 110(4) . . ?
C17 Dy2A Dy2A 45.9(8) . 2_665 ?
C17 Dy2A C23A 98.6(11) . . ?
C17 Dy2A C22A 128.5(11) . . ?
C17 Dy2A C21A 130.4(10) . . ?
C17 Dy2A C25A 101.6(11) . . ?
C17 Dy2A C24A 83.3(9) . . ?
C17 Dy2A C27 137.3(10) . . ?
C17 Dy2A C28 121.8(14) . . ?
C17 Dy2A C29 94.1(12) . . ?
C17 Dy2A C30 88.7(11) . . ?
C17 Dy2A C31 112.9(12) . . ?
C23A Dy2A Dy2A 127.8(8) . 2_665 ?
C23A Dy2A C22A 30.2(4) . . ?
C23A Dy2A C21A 49.5(4) . . ?
C23A Dy2A C25A 49.8(4) . . ?
C23A Dy2A C24A 30.5(4) . . ?
C23A Dy2A C28 88.0(11) . . ?
C23A Dy2A C29 98.7(14) . . ?
C22A Dy2A Dy2A 143.9(7) . 2_665 ?
C22A Dy2A C21A 29.7(4) . . ?
C22A Dy2A C25A 49.3(4) . . ?
C22A Dy2A C28 75.7(11) . . ?
C21A Dy2A Dy2A 118.7(10) . 2_665 ?
C25A Dy2A Dy2A 94.7(7) . 2_665 ?
C25A Dy2A C21A 29.6(3) . . ?
C25A Dy2A C28 124.4(11) . . ?
C24A Dy2A Dy2A 98.9(8) . 2_665 ?
C24A Dy2A C22A 49.8(4) . . ?
C24A Dy2A C21A 49.4(4) . . ?
C24A Dy2A C25A 30.1(3) . . ?
C24A Dy2A C28 118.5(12) . . ?
C24A Dy2A C29 126.1(16) . . ?
C27 Dy2A Dy2A 126.4(8) . 2_665 ?
C27 Dy2A C23A 105.7(11) . . ?
C27 Dy2A C22A 82.6(8) . . ?
C27 Dy2A C21A 91.5(8) . . ?
C27 Dy2A C25A 120.9(9) . . ?
C27 Dy2A C24A 132.4(9) . . ?
C27 Dy2A C28 28.5(9) . . ?
C27 Dy2A C29 48.4(11) . . ?
C27 Dy2A C30 48.8(10) . . ?
C28 Dy2A Dy2A 140.2(8) . 2_665 ?
C28 Dy2A C21A 97.0(12) . . ?
C29 Dy2A Dy2A 117.2(10) . 2_665 ?
C29 Dy2A C22A 97.9(13) . . ?
C29 Dy2A C21A 123.6(13) . . ?
C29 Dy2A C25A 146.3(13) . . ?
C29 Dy2A C28 28.4(11) . . ?
C30 Dy2A Dy2A 92.3(9) . 2_665 ?
C30 Dy2A C23A 129.4(12) . . ?
C30 Dy2A C22A 123.7(11) . . ?
C30 Dy2A C21A 140.3(11) . . ?
C30 Dy2A C25A 169.7(11) . . ?
C30 Dy2A C24A 154.9(13) . . ?
C30 Dy2A C28 48.0(12) . . ?
C30 Dy2A C29 30.7(11) . . ?
C31 Dy2A Dy2A 95.7(8) . 2_665 ?
C31 Dy2A C23A 136.4(11) . . ?
C31 Dy2A C22A 113.7(10) . . ?
C31 Dy2A C21A 115.8(11) . . ?
C31 Dy2A C25A 140.5(12) . . ?
C31 Dy2A C24A 163.3(10) . . ?
C31 Dy2A C27 31.5(9) . . ?
C31 Dy2A C28 50.2(10) . . ?
C31 Dy2A C29 51.6(13) . . ?
C31 Dy2A C30 30.7(10) . . ?
C17 Dy2 C27 130.9(11) . . ?
C17 Dy2 C30 84.7(12) . . ?
C17 Dy2 C31 103.1(12) . . ?
C27 Dy2 C30 47.2(10) . . ?
C27 Dy2 C31 29.4(9) . . ?
C28 Dy2 C17 126.3(14) . . ?
C28 Dy2 C27 29.3(10) . . ?
C28 Dy2 C29 30.3(12) . . ?
C28 Dy2 C30 48.4(12) . . ?
C28 Dy2 C31 49.2(10) . . ?
C29 Dy2 C17 96.1(13) . . ?
C29 Dy2 C27 49.4(11) . . ?
C29 Dy2 C30 30.7(12) . . ?
C29 Dy2 C31 50.3(14) . . ?
C30 Dy2 C31 28.6(10) . . ?
C22 Dy2 C17 140.0(18) . . ?
C22 Dy2 C27 87.8(17) . . ?
C22 Dy2 C28 81(2) . . ?
C22 Dy2 C29 105(2) . . ?
C22 Dy2 C30 129.3(19) . . ?
C22 Dy2 C31 116.6(18) . . ?
C22 Dy2 C21 32.6(10) . . ?
C22 Dy2 C25 54.4(13) . . ?
C21 Dy2 C17 121(2) . . ?
C21 Dy2 C27 106(2) . . ?
C21 Dy2 C28 110(2) . . ?
C21 Dy2 C29 138(3) . . ?
C21 Dy2 C30 153(2) . . ?
C21 Dy2 C31 128(2) . . ?
C25 Dy2 C17 90(2) . . ?
C25 Dy2 C27 138(2) . . ?
C25 Dy2 C28 134(2) . . ?
C25 Dy2 C29 148(3) . . ?
C25 Dy2 C30 174(2) . . ?
C25 Dy2 C31 156(3) . . ?
C25 Dy2 C21 32.1(10) . . ?
C24 Dy2 C17 84.5(17) . . ?
C24 Dy2 C27 138(2) . . ?
C24 Dy2 C28 116(2) . . ?
C24 Dy2 C29 117(3) . . ?
C24 Dy2 C30 143(2) . . ?
C24 Dy2 C31 165(2) . . ?
C24 Dy2 C22 55.8(13) . . ?
C24 Dy2 C21 54.5(13) . . ?
C24 Dy2 C25 33.0(11) . . ?
C23 Dy2 C17 113(2) . . ?
C23 Dy2 C27 104(2) . . ?
C23 Dy2 C28 83.2(19) . . ?
C23 Dy2 C29 94(2) . . ?
C23 Dy2 C30 124.4(19) . . ?
C23 Dy2 C31 131.8(19) . . ?
C23 Dy2 C22 33.9(12) . . ?
C23 Dy2 C21 55.0(14) . . ?
C23 Dy2 C25 55.4(13) . . ?
C23 Dy2 C24 34.3(11) . . ?
C18 C17 Dy2A 95(2) . . ?
C18 C17 Dy2 85.0(19) . . ?
C17 C18 C19 120(3) . . ?
C20 C19 C18 111(3) . . ?
C22A C23A Dy2A 77.0(15) . . ?
C22A C23A C24A 108.0 . . ?
C24A C23A Dy2A 75.0(14) . . ?
C23A C22A Dy2A 72.8(14) . . ?
C23A C22A C21A 108.0 . . ?
C21A C22A Dy2A 76.7(13) . . ?
C22A C21A Dy2A 73.7(13) . . ?
C22A C21A C26A 122(4) . . ?
C25A C21A Dy2A 74.0(14) . . ?
C25A C21A C22A 108.0 . . ?
C25A C21A C26A 130(4) . . ?
C26A C21A Dy2A 121(3) . . ?
C21A C25A Dy2A 76.3(14) . . ?
C21A C25A C24A 108.0 . . ?
C24A C25A Dy2A 72.7(14) . . ?
C23A C24A Dy2A 74.5(14) . . ?
C23A C24A C25A 108.0 . . ?
C25A C24A Dy2A 77.2(14) . . ?
C28 C27 Dy2A 81.1(19) . . ?
C28 C27 Dy2 70.9(18) . . ?
C28 C27 C31 112(3) . . ?
C28 C27 C32 131(4) . . ?
C31 C27 Dy2A 74.1(14) . . ?
C31 C27 Dy2 83.0(15) . . ?
C32 C27 Dy2A 121(2) . . ?
C32 C27 Dy2 124(2) . . ?
C32 C27 C31 116(4) . . ?
C27 C28 Dy2A 70.4(18) . . ?
C27 C28 Dy2 79.8(19) . . ?
C27 C28 C29 110(4) . . ?
C29 C28 Dy2A 75(2) . . ?
C29 C28 Dy2 75(2) . . ?
C28 C29 Dy2A 77(2) . . ?
C28 C29 Dy2 75(2) . . ?
C28 C29 C30 105(4) . . ?
C30 C29 Dy2A 72.3(17) . . ?
C30 C29 Dy2 83.0(19) . . ?
C29 C30 Dy2A 77.0(17) . . ?
C29 C30 Dy2 66.4(16) . . ?
C31 C30 Dy2A 72.8(15) . . ?
C31 C30 Dy2 79.1(16) . . ?
C31 C30 C29 111(4) . . ?
C27 C31 Dy2A 74.4(14) . . ?
C27 C31 Dy2 67.6(14) . . ?
C30 C31 Dy2A 76.4(15) . . ?
C30 C31 Dy2 72.3(15) . . ?
C30 C31 C27 102(3) . . ?
C21 C22 Dy2 78(4) . . ?
C21 C22 C23 108.0 . . ?
C23 C22 Dy2 69(3) . . ?
C22 C21 Dy2 70(4) . . ?
C22 C21 C25 108.0 . . ?
C22 C21 C26 134(8) . . ?
C25 C21 Dy2 73(3) . . ?
C25 C21 C26 118(8) . . ?
C26 C21 Dy2 125(7) . . ?
C21 C25 Dy2 75(3) . . ?
C21 C25 C24 108.0 . . ?
C24 C25 Dy2 69(3) . . ?
C25 C24 Dy2 78(3) . . ?
C23 C24 Dy2 71(4) . . ?
C23 C24 C25 108.0 . . ?
C22 C23 Dy2 77(3) . . ?
C24 C23 Dy2 75(4) . . ?
C24 C23 C22 108.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.415
_oxdiff_exptl_absorpt_empirical_full_min 0.738
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(8)
2 0.44(8)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_(CpMe)3Y(aIMes)
_database_code_depnum_ccdc_archive 'CCDC 1562968'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C39 H45 N2 Y), 2(C6 H6)'
_chemical_formula_sum            'C90 H102 N4 Y2'
_chemical_formula_weight         1417.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         Y1N2C40H45
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.5723(8)
_cell_length_b                   12.8913(8)
_cell_length_c                   37.4502(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.982(4)
_cell_angle_gamma                90
_cell_volume                     7516.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6129
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      28.1280
_cell_measurement_theta_min      3.3410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            37268
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  51.00   1.00    9.29    --  -17.77  57.00   0.00   77
  2  ω     33.00  59.00   1.00    9.29    --   18.86  77.00-120.00   26
  3  ω     61.00  89.00   1.00    9.29    --   18.86  77.00-120.00   28
  4  ω     50.00  90.00   1.00    9.29    --   18.86 178.00 -60.00   40
  5  ω      9.00  35.00   1.00    9.29    --   18.86  57.00-150.00   26
  6  ω     21.00  61.00   1.00    9.29    --   18.86 -99.00 -90.00   40
  7  ω    -93.00 -36.00   1.00    9.29    --  -17.77-178.00 -30.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060794000
_diffrn_orient_matrix_UB_12      -0.0292165000
_diffrn_orient_matrix_UB_13      -0.0158119000
_diffrn_orient_matrix_UB_21      0.0087560000
_diffrn_orient_matrix_UB_22      -0.0448162000
_diffrn_orient_matrix_UB_23      0.0104322000
_diffrn_orient_matrix_UB_31      -0.0442732000
_diffrn_orient_matrix_UB_32      -0.0128734000
_diffrn_orient_matrix_UB_33      -0.0004294000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8792
_reflns_number_total             13751
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.757
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         13751
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+23.7929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C34A, C35A, C36A, C37A, C38A, C39A, C34, C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C34 \\sim C35
\\sim C36 \\sim C37 \\sim C38 \\sim C39: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C86A, C87A, C88A, C89A, C90A, C85A, C86, C85, C90, C89, C88, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C79A, C84A, C83A, C82A, C81A, C80A, C80, C79, C84, C83, C82, C81
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(1)
 Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39D)=Sof(H39E)=Sof(H39F)=FVAR(1)
 Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(H88A)=Sof(C89A)=
 Sof(H89A)=Sof(C90A)=Sof(H90A)=Sof(C85A)=Sof(H85A)=1-FVAR(2)
 Sof(C86)=Sof(H86)=Sof(C85)=Sof(H85)=Sof(C90)=Sof(H90)=Sof(C89)=Sof(H89)=
 Sof(C88)=Sof(H88)=Sof(C87)=Sof(H87)=FVAR(2)
 Sof(C79A)=Sof(H79A)=Sof(C84A)=Sof(H84A)=Sof(C83A)=Sof(H83A)=Sof(C82A)=
 Sof(H82A)=Sof(C81A)=Sof(H81A)=Sof(C80A)=Sof(H80A)=1-FVAR(3)
 Sof(C80)=Sof(H80)=Sof(C79)=Sof(H79)=Sof(C84)=Sof(H84)=Sof(C83)=Sof(H83)=
 Sof(C82)=Sof(H82)=Sof(C81)=Sof(H81)=FVAR(3)
6.a Me refined with riding coordinates:
 C78(H78A,H78B,H78C)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C40(H40), C42(H42), C45(H45), C47(H47),
 C54(H54), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C69(H69),
  C70(H70), C71(H71), C74(H74), C75(H75), C76(H76), C77(H77), C35(H35),
 C36(H36), C37(H37), C38(H38), C79A(H79A), C84A(H84A), C83A(H83A), C82A(H82A),
 C81A(H81A), C80A(H80A), C80(H80), C79(H79), C84(H84), C83(H83), C82(H82),
 C81(H81), C86A(H86A), C87A(H87A), C88A(H88A), C89A(H89A), C90A(H90A),
 C85A(H85A), C86(H86), C85(H85), C90(H90), C89(H89), C88(H88), C87(H87)
6.c Fitted pentagon refined as free rotating group:
 C34A(C35A,C36A,C37A,C38A), C34(C35,C36,C37,C38)
6.d Fitted hexagon refined as free rotating group:
 C79A(C84A,C83A,C82A,C81A,C80A), C80(C79,C84,C83,C82,C81), C86A(C87A,C88A,C89A,
 C90A,C85A), C86(C85,C90,C89,C88,C87)
6.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C33(H33A,
 H33B,H33C), C39A(H39A,H39B,H39C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C66(H66A,H66B,H66C), C72(H72A,H72B,H72C), C39(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.79967(4) 0.26896(5) 0.54126(2) 0.02127(16) Uani 1 1 d . . . . .
N1 N 0.6155(3) 0.2569(3) 0.60527(11) 0.0190(10) Uani 1 1 d . . . . .
N2 N 0.5054(3) 0.2539(4) 0.56948(12) 0.0231(11) Uani 1 1 d . . . . .
C1 C 0.5291(4) 0.2513(4) 0.60349(15) 0.0221(13) Uani 1 1 d . . . . .
H1 H 0.4926 0.2465 0.6228 0.027 Uiso 1 1 calc R . . . .
C2 C 0.6516(4) 0.2651(5) 0.57092(15) 0.0276(14) Uani 1 1 d . . . . .
C3 C 0.5801(4) 0.2626(5) 0.54962(16) 0.0344(17) Uani 1 1 d . . . . .
H3 H 0.5808 0.2663 0.5248 0.041 Uiso 1 1 calc R . . . .
C4 C 0.6576(4) 0.2576(5) 0.63987(14) 0.0207(13) Uani 1 1 d . . . . .
C5 C 0.6704(4) 0.3529(5) 0.65674(16) 0.0269(15) Uani 1 1 d . . . . .
C6 C 0.7074(4) 0.3510(6) 0.69080(17) 0.0383(18) Uani 1 1 d . . . . .
H6 H 0.7174 0.4132 0.7028 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7296(5) 0.2582(7) 0.70721(16) 0.044(2) Uani 1 1 d . . . . .
C8 C 0.7134(4) 0.1659(6) 0.68978(16) 0.0349(17) Uani 1 1 d . . . . .
H8 H 0.7263 0.1037 0.7012 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6783(4) 0.1640(5) 0.65568(15) 0.0255(14) Uani 1 1 d . . . . .
C10 C 0.6449(5) 0.4521(5) 0.63888(17) 0.0382(17) Uani 1 1 d . . . . .
H10A H 0.6749 0.4588 0.6168 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.6594 0.5094 0.6542 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.5842 0.4518 0.6341 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.7711(6) 0.2571(8) 0.74449(18) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.8305 0.2380 0.7428 0.108 Uiso 1 1 calc GR . . . .
H11B H 0.7420 0.2076 0.7592 0.108 Uiso 1 1 calc GR . . . .
H11C H 0.7669 0.3248 0.7550 0.108 Uiso 1 1 calc GR . . . .
C12 C 0.6615(5) 0.0618(5) 0.63740(18) 0.0391(18) Uani 1 1 d . . . . .
H12A H 0.6010 0.0544 0.6326 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.6808 0.0062 0.6526 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.6920 0.0595 0.6153 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.4170(4) 0.2498(5) 0.55606(15) 0.0234(13) Uani 1 1 d . . . . .
C14 C 0.3732(4) 0.3423(5) 0.55288(15) 0.0261(14) Uani 1 1 d . . . . .
C15 C 0.2899(4) 0.3368(5) 0.53896(15) 0.0291(15) Uani 1 1 d . . . . .
H15 H 0.2578 0.3974 0.5369 0.035 Uiso 1 1 calc R . . . .
C16 C 0.2534(4) 0.2443(5) 0.52810(15) 0.0276(14) Uani 1 1 d . . . . .
C17 C 0.3002(4) 0.1545(5) 0.53214(16) 0.0295(15) Uani 1 1 d . . . . .
H17 H 0.2750 0.0916 0.5257 0.035 Uiso 1 1 calc R . . . .
C18 C 0.3840(4) 0.1551(5) 0.54556(17) 0.0310(15) Uani 1 1 d . . . . .
C19 C 0.4117(5) 0.4433(5) 0.56470(19) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.4217 0.4418 0.5901 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.3728 0.4988 0.5588 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.4651 0.4540 0.5528 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.1639(4) 0.2418(5) 0.51175(18) 0.0383(17) Uani 1 1 d . . . . .
H20A H 0.1223 0.2467 0.5303 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.1557 0.1780 0.4989 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.1568 0.2992 0.4956 0.057 Uiso 1 1 calc GR . . . .
C21 C 0.4352(5) 0.0560(5) 0.5484(2) 0.049(2) Uani 1 1 d . . . . .
H21A H 0.4835 0.0597 0.5329 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.3995 -0.0016 0.5416 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.4551 0.0468 0.5726 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.8412(4) 0.4035(6) 0.48616(18) 0.0377(18) Uani 1 1 d . . . . .
C23 C 0.8544(5) 0.4577(6) 0.51690(19) 0.0434(19) Uani 1 1 d . . . . .
H23 H 0.9075 0.4797 0.5257 0.052 Uiso 1 1 calc R . . . .
C24 C 0.7763(5) 0.4752(5) 0.53314(18) 0.0347(17) Uani 1 1 d . . . . .
H24 H 0.7682 0.5099 0.5546 0.042 Uiso 1 1 calc R . . . .
C25 C 0.7116(4) 0.4311(5) 0.5115(2) 0.0407(18) Uani 1 1 d . . . . .
H25 H 0.6529 0.4316 0.5157 0.049 Uiso 1 1 calc R . . . .
C26 C 0.7534(5) 0.3856(5) 0.48187(18) 0.0380(18) Uani 1 1 d . . . . .
H26 H 0.7269 0.3503 0.4630 0.046 Uiso 1 1 calc R . . . .
C27 C 0.9113(5) 0.3752(8) 0.4592(2) 0.068(3) Uani 1 1 d . . . . .
H27A H 0.9287 0.4364 0.4467 0.101 Uiso 1 1 calc GR . . . .
H27B H 0.8890 0.3252 0.4425 0.101 Uiso 1 1 calc GR . . . .
H27C H 0.9600 0.3463 0.4718 0.101 Uiso 1 1 calc GR . . . .
C28 C 0.9052(4) 0.3653(5) 0.59624(16) 0.0269(15) Uani 1 1 d . . . . .
C29 C 0.8568(4) 0.2865(6) 0.61191(16) 0.0329(16) Uani 1 1 d . . . . .
H29 H 0.8146 0.2963 0.6289 0.040 Uiso 1 1 calc R . . . .
C30 C 0.8821(4) 0.1908(5) 0.59801(17) 0.0362(18) Uani 1 1 d . . . . .
H30 H 0.8601 0.1264 0.6043 0.043 Uiso 1 1 calc R . . . .
C31 C 0.9462(4) 0.2089(5) 0.57308(16) 0.0300(16) Uani 1 1 d . . . . .
H31 H 0.9748 0.1592 0.5598 0.036 Uiso 1 1 calc R . . . .
C32 C 0.9590(4) 0.3163(5) 0.57194(15) 0.0281(15) Uani 1 1 d . . . . .
H32 H 0.9975 0.3501 0.5572 0.034 Uiso 1 1 calc R . . . .
C33 C 0.9046(5) 0.4797(5) 0.6066(2) 0.049(2) Uani 1 1 d . . . . .
H33A H 0.8507 0.4966 0.6172 0.073 Uiso 1 1 calc GR . . . .
H33B H 0.9124 0.5215 0.5857 0.073 Uiso 1 1 calc GR . . . .
H33C H 0.9505 0.4930 0.6235 0.073 Uiso 1 1 calc GR . . . .
C34A C 0.7513(10) 0.0617(12) 0.5252(4) 0.033(2) Uani 0.369(9) 1 d . U P A 2
C35A C 0.7249(8) 0.1258(14) 0.4962(5) 0.033(2) Uani 0.369(9) 1 d G U P A 2
H35A H 0.6685 0.1393 0.4891 0.039 Uiso 0.369(9) 1 calc R . P A 2
C36A C 0.7997(11) 0.1656(12) 0.4800(4) 0.032(2) Uani 0.369(9) 1 d G U P A 2
H36A H 0.8010 0.2098 0.4603 0.038 Uiso 0.369(9) 1 calc R . P A 2
C37A C 0.8724(8) 0.1261(12) 0.4989(4) 0.032(2) Uani 0.369(9) 1 d G U P A 2
H37A H 0.9296 0.1399 0.4939 0.039 Uiso 0.369(9) 1 calc R . P A 2
C38A C 0.8425(10) 0.0619(11) 0.5269(4) 0.034(2) Uani 0.369(9) 1 d G U P A 2
H38A H 0.8766 0.0263 0.5434 0.040 Uiso 0.369(9) 1 calc R . P A 2
C39A C 0.6956(13) 0.0014(15) 0.5457(5) 0.045(4) Uani 0.369(9) 1 d . U P A 2
H39A H 0.6474 0.0427 0.5526 0.068 Uiso 0.369(9) 1 calc GR . P A 2
H39B H 0.7256 -0.0230 0.5667 0.068 Uiso 0.369(9) 1 calc GR . P A 2
H39C H 0.6758 -0.0568 0.5319 0.068 Uiso 0.369(9) 1 calc GR . P A 2
Y2 Y 0.31136(4) 0.25842(4) 0.72479(2) 0.02037(16) Uani 1 1 d . . . . .
N3 N 0.1104(3) 0.2916(4) 0.67037(13) 0.0272(12) Uani 1 1 d . . . . .
N4 N 0.0806(3) 0.1357(4) 0.65450(12) 0.0252(12) Uani 1 1 d . . . . .
C40 C 0.0569(4) 0.2356(5) 0.65067(15) 0.0260(14) Uani 1 1 d . . . . .
H40 H 0.0114 0.2605 0.6367 0.031 Uiso 1 1 calc R . . . .
C41 C 0.1719(4) 0.2323(5) 0.68892(15) 0.0281(15) Uani 1 1 d . . . . .
C42 C 0.1498(4) 0.1336(5) 0.67784(15) 0.0284(15) Uani 1 1 d . . . . .
H42 H 0.1780 0.0735 0.6852 0.034 Uiso 1 1 calc R . . . .
C43 C 0.0975(4) 0.4020(5) 0.67260(16) 0.0268(15) Uani 1 1 d . . . . .
C44 C 0.0462(4) 0.4397(5) 0.70032(16) 0.0296(15) Uani 1 1 d . . . . .
C45 C 0.0346(4) 0.5462(5) 0.70332(17) 0.0345(16) Uani 1 1 d . . . . .
H45 H 0.0015 0.5718 0.7218 0.041 Uiso 1 1 calc R . . . .
C46 C 0.0711(4) 0.6156(5) 0.67952(16) 0.0308(16) Uani 1 1 d . . . . .
C47 C 0.1188(4) 0.5749(5) 0.65146(16) 0.0321(16) Uani 1 1 d . . . . .
H47 H 0.1420 0.6198 0.6348 0.038 Uiso 1 1 calc R . . . .
C48 C 0.1321(4) 0.4685(5) 0.64801(15) 0.0251(14) Uani 1 1 d . . . . .
C49 C 0.0012(5) 0.3669(6) 0.72562(18) 0.0429(19) Uani 1 1 d . . . . .
H49A H -0.0464 0.3345 0.7134 0.064 Uiso 1 1 calc GR . . . .
H49B H -0.0195 0.4055 0.7457 0.064 Uiso 1 1 calc GR . . . .
H49C H 0.0408 0.3147 0.7339 0.064 Uiso 1 1 calc GR . . . .
C50 C 0.0590(5) 0.7317(5) 0.68357(19) 0.0435(19) Uani 1 1 d . . . . .
H50A H 0.0038 0.7453 0.6936 0.065 Uiso 1 1 calc GR . . . .
H50B H 0.0624 0.7642 0.6606 0.065 Uiso 1 1 calc GR . . . .
H50C H 0.1032 0.7589 0.6991 0.065 Uiso 1 1 calc GR . . . .
C51 C 0.1829(5) 0.4291(6) 0.61659(16) 0.0391(18) Uani 1 1 d . . . . .
H51A H 0.2411 0.4157 0.6242 0.059 Uiso 1 1 calc GR . . . .
H51B H 0.1824 0.4804 0.5980 0.059 Uiso 1 1 calc GR . . . .
H51C H 0.1574 0.3662 0.6077 0.059 Uiso 1 1 calc GR . . . .
C52 C 0.0368(4) 0.0464(5) 0.63959(15) 0.0257(14) Uani 1 1 d . . . . .
C53 C -0.0370(4) 0.0122(5) 0.65651(16) 0.0296(15) Uani 1 1 d . . . . .
C54 C -0.0780(4) -0.0738(5) 0.64219(17) 0.0360(17) Uani 1 1 d . . . . .
H54 H -0.1270 -0.0987 0.6531 0.043 Uiso 1 1 calc R . . . .
C55 C -0.0484(5) -0.1242(6) 0.61200(18) 0.0388(18) Uani 1 1 d . . . . .
C56 C 0.0266(4) -0.0870(5) 0.59618(17) 0.0357(17) Uani 1 1 d . . . . .
H56 H 0.0480 -0.1211 0.5763 0.043 Uiso 1 1 calc R . . . .
C57 C 0.0696(4) -0.0004(5) 0.60945(15) 0.0272(15) Uani 1 1 d . . . . .
C58 C -0.0709(5) 0.0682(6) 0.68844(17) 0.0431(19) Uani 1 1 d . . . . .
H58A H -0.0247 0.0815 0.7051 0.065 Uiso 1 1 calc GR . . . .
H58B H -0.1136 0.0262 0.6996 0.065 Uiso 1 1 calc GR . . . .
H58C H -0.0961 0.1328 0.6810 0.065 Uiso 1 1 calc GR . . . .
C59 C -0.0929(5) -0.2214(6) 0.5972(2) 0.059(2) Uani 1 1 d . . . . .
H59A H -0.0716 -0.2814 0.6097 0.089 Uiso 1 1 calc GR . . . .
H59B H -0.0813 -0.2280 0.5722 0.089 Uiso 1 1 calc GR . . . .
H59C H -0.1538 -0.2157 0.6005 0.089 Uiso 1 1 calc GR . . . .
C60 C 0.1471(4) 0.0421(6) 0.59142(17) 0.0372(17) Uani 1 1 d . . . . .
H60A H 0.1346 0.1104 0.5825 0.056 Uiso 1 1 calc GR . . . .
H60B H 0.1622 -0.0024 0.5720 0.056 Uiso 1 1 calc GR . . . .
H60C H 0.1942 0.0457 0.6083 0.056 Uiso 1 1 calc GR . . . .
C61 C 0.3687(4) 0.4127(5) 0.76977(17) 0.0315(16) Uani 1 1 d . . . . .
C62 C 0.2911(4) 0.3800(5) 0.78296(15) 0.0290(15) Uani 1 1 d . . . . .
H62 H 0.2832 0.3451 0.8044 0.035 Uiso 1 1 calc R . . . .
C63 C 0.2253(4) 0.4090(5) 0.75807(17) 0.0371(18) Uani 1 1 d . . . . .
H63 H 0.1669 0.3957 0.7599 0.044 Uiso 1 1 calc R . . . .
C64 C 0.2653(5) 0.4608(5) 0.73048(17) 0.0350(17) Uani 1 1 d . . . . .
H64 H 0.2377 0.4891 0.7105 0.042 Uiso 1 1 calc R . . . .
C65 C 0.3521(5) 0.4638(5) 0.73743(17) 0.0370(18) Uani 1 1 d . . . . .
H65 H 0.3930 0.4946 0.7231 0.044 Uiso 1 1 calc R . . . .
C66 C 0.4565(5) 0.4029(6) 0.78774(19) 0.0451(19) Uani 1 1 d . . . . .
H66A H 0.4567 0.3444 0.8036 0.068 Uiso 1 1 calc GR . . . .
H66B H 0.4689 0.4649 0.8011 0.068 Uiso 1 1 calc GR . . . .
H66C H 0.4993 0.3934 0.7699 0.068 Uiso 1 1 calc GR . . . .
C67 C 0.2566(4) 0.1369(5) 0.78481(15) 0.0282(15) Uani 1 1 d . . . . .
C68 C 0.2362(5) 0.0818(5) 0.75374(18) 0.0423(19) Uani 1 1 d . . . . .
H68 H 0.1813 0.0668 0.7451 0.051 Uiso 1 1 calc R . . . .
C69 C 0.3146(6) 0.0530(5) 0.73774(18) 0.048(2) Uani 1 1 d . . . . .
H69 H 0.3210 0.0141 0.7170 0.057 Uiso 1 1 calc R . . . .
C70 C 0.3797(5) 0.0942(6) 0.75900(19) 0.048(2) Uani 1 1 d . . . . .
H70 H 0.4381 0.0881 0.7548 0.057 Uiso 1 1 calc R . . . .
C71 C 0.3441(5) 0.1459(5) 0.78750(17) 0.0369(17) Uani 1 1 d . . . . .
H71 H 0.3744 0.1807 0.8054 0.044 Uiso 1 1 calc R . . . .
C72 C 0.1919(5) 0.1733(6) 0.81206(19) 0.050(2) Uani 1 1 d . . . . .
H72A H 0.1541 0.2234 0.8012 0.075 Uiso 1 1 calc GR . . . .
H72B H 0.2218 0.2044 0.8320 0.075 Uiso 1 1 calc GR . . . .
H72C H 0.1591 0.1151 0.8202 0.075 Uiso 1 1 calc GR . . . .
C73 C 0.3927(4) 0.1649(5) 0.66529(17) 0.0326(16) Uani 1 1 d . . . . .
C74 C 0.3487(4) 0.2522(6) 0.65259(15) 0.0339(17) Uani 1 1 d . . . . .
H74 H 0.3015 0.2515 0.6370 0.041 Uiso 1 1 calc R . . . .
C75 C 0.3869(4) 0.3397(5) 0.66692(16) 0.0337(16) Uani 1 1 d . . . . .
H75 H 0.3705 0.4079 0.6624 0.040 Uiso 1 1 calc R . . . .
C76 C 0.4551(4) 0.3079(5) 0.68956(16) 0.0319(16) Uani 1 1 d . . . . .
H76 H 0.4915 0.3507 0.7029 0.038 Uiso 1 1 calc R . . . .
C77 C 0.4575(4) 0.1993(5) 0.68822(17) 0.0337(17) Uani 1 1 d . . . . .
H77 H 0.4962 0.1572 0.7007 0.040 Uiso 1 1 calc R . . . .
C78 C 0.3765(5) 0.0541(6) 0.6520(2) 0.057(2) Uani 1 1 d . . . . .
H78A H 0.3270 0.0533 0.6364 0.086 Uiso 1 1 calc R . . . .
H78B H 0.4256 0.0300 0.6393 0.086 Uiso 1 1 calc R . . . .
H78C H 0.3666 0.0094 0.6720 0.086 Uiso 1 1 calc R . . . .
C34 C 0.8511(5) 0.0825(7) 0.5056(2) 0.0333(17) Uani 0.631(9) 1 d . U P A 1
C35 C 0.7980(6) 0.1419(7) 0.4821(2) 0.0334(17) Uani 0.631(9) 1 d G U P A 1
H35 H 0.8153 0.1745 0.4613 0.040 Uiso 0.631(9) 1 calc R . P A 1
C36 C 0.7137(5) 0.1427(8) 0.4961(3) 0.0319(17) Uani 0.631(9) 1 d G U P A 1
H36 H 0.6662 0.1760 0.4860 0.038 Uiso 0.631(9) 1 calc R . P A 1
C37 C 0.7148(5) 0.0838(7) 0.5281(2) 0.0327(18) Uani 0.631(9) 1 d G U P A 1
H37 H 0.6681 0.0718 0.5427 0.039 Uiso 0.631(9) 1 calc R . P A 1
C38 C 0.7997(6) 0.0466(6) 0.5340(2) 0.0317(17) Uani 0.631(9) 1 d G U P A 1
H38 H 0.8184 0.0059 0.5531 0.038 Uiso 0.631(9) 1 calc R . P A 1
C39 C 0.9450(7) 0.0582(10) 0.5008(3) 0.053(3) Uani 0.631(9) 1 d . U P A 1
H39D H 0.9506 0.0013 0.4844 0.079 Uiso 0.631(9) 1 calc GR . P A 1
H39E H 0.9705 0.0399 0.5234 0.079 Uiso 0.631(9) 1 calc GR . P A 1
H39F H 0.9736 0.1181 0.4914 0.079 Uiso 0.631(9) 1 calc GR . P A 1
C79A C 0.6469(15) 0.2942(17) 0.8223(4) 0.084(8) Uani 0.377(12) 1 d . U P B 2
H79A H 0.6351 0.3332 0.8019 0.101 Uiso 0.377(12) 1 calc R . P B 2
C84A C 0.7029(16) 0.3325(15) 0.8485(7) 0.123(13) Uani 0.377(12) 1 d G U P B 2
H84A H 0.7284 0.3971 0.8456 0.148 Uiso 0.377(12) 1 calc R . P B 2
C83A C 0.7206(16) 0.2743(19) 0.8790(6) 0.20(3) Uani 0.377(12) 1 d G U P B 2
H83A H 0.7580 0.2999 0.8965 0.241 Uiso 0.377(12) 1 calc R . P B 2
C82A C 0.6824(16) 0.1778(18) 0.8833(5) 0.087(9) Uani 0.377(12) 1 d G U P B 2
H82A H 0.6942 0.1388 0.9037 0.105 Uiso 0.377(12) 1 calc R . P B 2
C81A C 0.6264(16) 0.1395(14) 0.8572(6) 0.17(2) Uani 0.377(12) 1 d G U P B 2
H81A H 0.6009 0.0749 0.8601 0.202 Uiso 0.377(12) 1 calc R . P B 2
C80A C 0.6087(14) 0.1977(17) 0.8267(5) 0.080(8) Uani 0.377(12) 1 d G U P B 2
H80A H 0.5713 0.1721 0.8092 0.096 Uiso 0.377(12) 1 calc R . P B 2
C80 C 0.7087(5) 0.2679(8) 0.8390(2) 0.051(4) Uani 0.623(12) 1 d . U P B 1
H80 H 0.7514 0.2914 0.8239 0.062 Uiso 0.623(12) 1 calc R . P B 1
C79 C 0.6468(6) 0.1988(9) 0.8264(2) 0.068(6) Uani 0.623(12) 1 d G U P B 1
H79 H 0.6480 0.1760 0.8028 0.082 Uiso 0.623(12) 1 calc R . P B 1
C84 C 0.5831(6) 0.1637(9) 0.8489(3) 0.078(5) Uani 0.623(12) 1 d G U P B 1
H84 H 0.5417 0.1175 0.8405 0.094 Uiso 0.623(12) 1 calc R . P B 1
C83 C 0.5813(7) 0.1977(10) 0.8841(3) 0.108(7) Uani 0.623(12) 1 d G U P B 1
H83 H 0.5387 0.1742 0.8992 0.129 Uiso 0.623(12) 1 calc R . P B 1
C82 C 0.6432(8) 0.2668(10) 0.89677(19) 0.093(6) Uani 0.623(12) 1 d G U P B 1
H82 H 0.6420 0.2896 0.9203 0.111 Uiso 0.623(12) 1 calc R . P B 1
C81 C 0.7069(6) 0.3019(8) 0.8742(3) 0.064(4) Uani 0.623(12) 1 d G U P B 1
H81 H 0.7484 0.3482 0.8827 0.077 Uiso 0.623(12) 1 calc R . P B 1
C86A C 0.6295(12) 0.6910(15) 0.5555(4) 0.086(8) Uani 0.440(12) 1 d . U P C 2
H86A H 0.6609 0.6483 0.5405 0.103 Uiso 0.440(12) 1 calc R . P C 2
C87A C 0.6642(10) 0.7222(16) 0.5882(5) 0.089(9) Uani 0.440(12) 1 d G U P C 2
H87A H 0.7189 0.7003 0.5951 0.107 Uiso 0.440(12) 1 calc R . P C 2
C88A C 0.6172(12) 0.7861(15) 0.6105(4) 0.095(10) Uani 0.440(12) 1 d G U P C 2
H88A H 0.6404 0.8069 0.6324 0.114 Uiso 0.440(12) 1 calc R . P C 2
C89A C 0.5355(12) 0.8188(15) 0.6001(5) 0.103(10) Uani 0.440(12) 1 d G U P C 2
H89A H 0.5040 0.8615 0.6150 0.123 Uiso 0.440(12) 1 calc R . P C 2
C90A C 0.5007(10) 0.7876(15) 0.5673(5) 0.112(11) Uani 0.440(12) 1 d G U P C 2
H90A H 0.4461 0.8094 0.5604 0.134 Uiso 0.440(12) 1 calc R . P C 2
C85A C 0.5477(12) 0.7237(14) 0.5450(4) 0.108(11) Uani 0.440(12) 1 d G U P C 2
H85A H 0.5245 0.7028 0.5232 0.130 Uiso 0.440(12) 1 calc R . P C 2
C86 C 0.6161(7) 0.6354(6) 0.5670(3) 0.052(4) Uani 0.560(12) 1 d . U P C 1
H86 H 0.6228 0.5639 0.5653 0.062 Uiso 0.560(12) 1 calc R . P C 1
C85 C 0.5710(6) 0.6891(8) 0.5406(2) 0.047(4) Uani 0.560(12) 1 d G U P C 1
H85 H 0.5475 0.6536 0.5211 0.057 Uiso 0.560(12) 1 calc R . P C 1
C90 C 0.5609(7) 0.7960(8) 0.5432(2) 0.056(4) Uani 0.560(12) 1 d G U P C 1
H90 H 0.5307 0.8319 0.5255 0.067 Uiso 0.560(12) 1 calc R . P C 1
C89 C 0.5960(8) 0.8491(6) 0.5722(3) 0.059(5) Uani 0.560(12) 1 d G U P C 1
H89 H 0.5893 0.9206 0.5740 0.070 Uiso 0.560(12) 1 calc R . P C 1
C88 C 0.6412(8) 0.7954(7) 0.5987(3) 0.074(7) Uani 0.560(12) 1 d G U P C 1
H88 H 0.6647 0.8309 0.6182 0.089 Uiso 0.560(12) 1 calc R . P C 1
C87 C 0.6512(8) 0.6885(7) 0.5961(3) 0.072(7) Uani 0.560(12) 1 d G U P C 1
H87 H 0.6814 0.6526 0.6138 0.086 Uiso 0.560(12) 1 calc R . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C2 2.577(6) . ?
Y1 C23 2.740(7) . ?
Y1 C24 2.700(6) . ?
Y1 C25 2.728(6) . ?
Y1 C30 2.662(6) . ?
Y1 C31 2.671(6) . ?
Y1 C35A 2.75(2) . ?
Y1 C36A 2.655(19) . ?
Y1 C37A 2.693(15) . ?
Y1 C35 2.755(10) . ?
Y1 C36 2.689(11) . ?
Y1 C37 2.768(9) . ?
N1 C1 1.347(7) . ?
N1 C2 1.417(7) . ?
N1 C4 1.442(7) . ?
N2 C1 1.320(7) . ?
N2 C3 1.395(7) . ?
N2 C13 1.458(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(8) . ?
C4 C9 1.380(8) . ?
C5 C6 1.391(8) . ?
C5 C10 1.493(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(10) . ?
C7 C8 1.379(10) . ?
C7 C11 1.529(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(8) . ?
C9 C12 1.506(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.378(8) . ?
C13 C18 1.380(8) . ?
C14 C15 1.393(8) . ?
C14 C19 1.496(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(8) . ?
C16 C17 1.375(8) . ?
C16 C20 1.514(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(8) . ?
C18 C21 1.508(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.359(10) . ?
C22 C26 1.393(9) . ?
C22 C27 1.543(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.402(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.423(10) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.400(9) . ?
C28 C32 1.398(8) . ?
C28 C33 1.525(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.398(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.399(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.399(9) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34A C35A 1.4200 . ?
C34A C38A 1.4200 . ?
C34A C39A 1.40(2) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.4200 . ?
C36A H36A 0.9300 . ?
C36A C37A 1.4200 . ?
C37A H37A 0.9300 . ?
C37A C38A 1.4200 . ?
C38A H38A 0.9300 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
Y2 C41 2.556(6) . ?
Y2 C61 2.745(6) . ?
Y2 C62 2.706(6) . ?
Y2 C63 2.678(6) . ?
Y2 C64 2.716(6) . ?
Y2 C65 2.761(6) . ?
Y2 C69 2.692(6) . ?
Y2 C70 2.684(6) . ?
Y2 C74 2.777(6) . ?
Y2 C75 2.696(6) . ?
Y2 C76 2.694(6) . ?
Y2 C77 2.783(6) . ?
N3 C40 1.318(8) . ?
N3 C41 1.401(8) . ?
N3 C43 1.440(8) . ?
N4 C40 1.347(8) . ?
N4 C42 1.376(7) . ?
N4 C52 1.446(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.407(9) . ?
C43 C48 1.375(8) . ?
C44 C45 1.389(9) . ?
C44 C49 1.514(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(9) . ?
C46 C47 1.399(9) . ?
C46 C50 1.516(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(9) . ?
C48 C51 1.517(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.393(9) . ?
C52 C57 1.385(8) . ?
C53 C54 1.383(9) . ?
C53 C58 1.501(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.389(9) . ?
C55 C56 1.403(9) . ?
C55 C59 1.531(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.390(9) . ?
C57 C60 1.497(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.379(9) . ?
C61 C65 1.399(9) . ?
C61 C66 1.518(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.423(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.387(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.373(9) . ?
C65 H65 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.395(9) . ?
C67 C71 1.370(9) . ?
C67 C72 1.521(9) . ?
C68 H68 0.9300 . ?
C68 C69 1.418(10) . ?
C69 H69 0.9300 . ?
C69 C70 1.384(11) . ?
C70 H70 0.9300 . ?
C70 C71 1.381(10) . ?
C71 H71 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.397(9) . ?
C73 C77 1.387(9) . ?
C73 C78 1.532(10) . ?
C74 H74 0.9300 . ?
C74 C75 1.380(9) . ?
C75 H75 0.9300 . ?
C75 C76 1.408(9) . ?
C76 H76 0.9300 . ?
C76 C77 1.402(10) . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C34 C35 1.4200 . ?
C34 C38 1.4200 . ?
C34 C39 1.509(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.4200 . ?
C36 H36 0.9300 . ?
C36 C37 1.4200 . ?
C37 H37 0.9300 . ?
C37 C38 1.4200 . ?
C38 H38 0.9300 . ?
C39 H39D 0.9600 . ?
C39 H39E 0.9600 . ?
C39 H39F 0.9600 . ?
C79A H79A 0.9300 . ?
C79A C84A 1.3900 . ?
C79A C80A 1.3900 . ?
C84A H84A 0.9300 . ?
C84A C83A 1.3900 . ?
C83A H83A 0.9300 . ?
C83A C82A 1.3900 . ?
C82A H82A 0.9300 . ?
C82A C81A 1.3900 . ?
C81A H81A 0.9300 . ?
C81A C80A 1.3900 . ?
C80A H80A 0.9300 . ?
C80 H80 0.9300 . ?
C80 C79 1.3900 . ?
C80 C81 1.3900 . ?
C79 H79 0.9300 . ?
C79 C84 1.3900 . ?
C84 H84 0.9300 . ?
C84 C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C82 1.3900 . ?
C82 H82 0.9300 . ?
C82 C81 1.3900 . ?
C81 H81 0.9300 . ?
C86A H86A 0.9300 . ?
C86A C87A 1.3900 . ?
C86A C85A 1.3900 . ?
C87A H87A 0.9300 . ?
C87A C88A 1.3900 . ?
C88A H88A 0.9300 . ?
C88A C89A 1.3900 . ?
C89A H89A 0.9300 . ?
C89A C90A 1.3900 . ?
C90A H90A 0.9300 . ?
C90A C85A 1.3900 . ?
C85A H85A 0.9300 . ?
C86 H86 0.9300 . ?
C86 C85 1.3900 . ?
C86 C87 1.3900 . ?
C85 H85 0.9300 . ?
C85 C90 1.3900 . ?
C90 H90 0.9300 . ?
C90 C89 1.3900 . ?
C89 H89 0.9300 . ?
C89 C88 1.3900 . ?
C88 H88 0.9300 . ?
C88 C87 1.3900 . ?
C87 H87 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
C2 Y1 C23 116.5(2) . . ?
C2 Y1 C24 87.0(2) . . ?
C2 Y1 C25 75.1(2) . . ?
C2 Y1 C30 94.1(2) . . ?
C2 Y1 C31 124.5(2) . . ?
C2 Y1 C35A 83.0(4) . . ?
C2 Y1 C36A 112.1(4) . . ?
C2 Y1 C37A 129.0(3) . . ?
C2 Y1 C35 109.8(2) . . ?
C2 Y1 C36 79.6(3) . . ?
C2 Y1 C37 68.4(2) . . ?
C23 Y1 C35A 121.5(4) . . ?
C23 Y1 C35 105.0(2) . . ?
C23 Y1 C37 149.0(2) . . ?
C24 Y1 C23 29.5(2) . . ?
C24 Y1 C25 29.94(19) . . ?
C24 Y1 C35A 122.5(3) . . ?
C24 Y1 C35 119.7(2) . . ?
C24 Y1 C37 140.0(2) . . ?
C25 Y1 C23 48.7(2) . . ?
C25 Y1 C35A 93.4(3) . . ?
C25 Y1 C35 97.4(2) . . ?
C25 Y1 C37 110.7(2) . . ?
C30 Y1 C23 117.0(2) . . ?
C30 Y1 C24 121.7(2) . . ?
C30 Y1 C25 148.0(2) . . ?
C30 Y1 C31 30.4(2) . . ?
C30 Y1 C35A 115.5(3) . . ?
C30 Y1 C37A 90.6(4) . . ?
C30 Y1 C35 114.5(2) . . ?
C30 Y1 C36 120.1(2) . . ?
C30 Y1 C37 92.2(2) . . ?
C31 Y1 C23 97.9(2) . . ?
C31 Y1 C24 116.6(2) . . ?
C31 Y1 C25 145.5(2) . . ?
C31 Y1 C35A 115.4(3) . . ?
C31 Y1 C37A 72.5(3) . . ?
C31 Y1 C35 100.5(2) . . ?
C31 Y1 C36 121.2(2) . . ?
C31 Y1 C37 103.4(2) . . ?
C36A Y1 C23 98.8(3) . . ?
C36A Y1 C24 113.5(3) . . ?
C36A Y1 C25 92.2(3) . . ?
C36A Y1 C30 119.6(3) . . ?
C36A Y1 C31 103.1(4) . . ?
C36A Y1 C35A 30.4(2) . . ?
C36A Y1 C37A 30.79(17) . . ?
C37A Y1 C23 106.0(4) . . ?
C37A Y1 C24 131.6(4) . . ?
C37A Y1 C25 119.8(4) . . ?
C37A Y1 C35A 50.0(2) . . ?
C35 Y1 C37 49.17(13) . . ?
C36 Y1 C23 118.8(2) . . ?
C36 Y1 C24 117.4(2) . . ?
C36 Y1 C25 88.0(2) . . ?
C36 Y1 C35 30.21(11) . . ?
C36 Y1 C37 30.12(10) . . ?
C1 N1 C2 111.8(5) . . ?
C1 N1 C4 118.9(5) . . ?
C2 N1 C4 129.3(5) . . ?
C1 N2 C3 107.1(5) . . ?
C1 N2 C13 125.3(5) . . ?
C3 N2 C13 127.5(5) . . ?
N1 C1 H1 126.0 . . ?
N2 C1 N1 108.0(5) . . ?
N2 C1 H1 126.0 . . ?
N1 C2 Y1 139.9(4) . . ?
C3 C2 Y1 118.5(4) . . ?
C3 C2 N1 101.4(5) . . ?
N2 C3 H3 124.1 . . ?
C2 C3 N2 111.8(5) . . ?
C2 C3 H3 124.1 . . ?
C5 C4 N1 118.2(5) . . ?
C9 C4 N1 118.6(5) . . ?
C9 C4 C5 123.1(5) . . ?
C4 C5 C10 121.1(5) . . ?
C6 C5 C4 117.0(6) . . ?
C6 C5 C10 121.9(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C11 120.8(7) . . ?
C8 C7 C6 119.5(6) . . ?
C8 C7 C11 119.7(7) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(7) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 117.8(6) . . ?
C4 C9 C12 122.2(5) . . ?
C8 C9 C12 119.9(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 117.5(5) . . ?
C14 C13 C18 124.1(6) . . ?
C18 C13 N2 118.3(5) . . ?
C13 C14 C15 116.5(6) . . ?
C13 C14 C19 122.2(6) . . ?
C15 C14 C19 121.4(6) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C20 120.6(6) . . ?
C17 C16 C15 118.8(6) . . ?
C17 C16 C20 120.6(6) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(6) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 116.8(6) . . ?
C13 C18 C21 122.4(6) . . ?
C17 C18 C21 120.8(6) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Y1 74.1(4) . . ?
C23 C22 C26 108.4(7) . . ?
C23 C22 C27 125.2(7) . . ?
C26 C22 Y1 75.1(4) . . ?
C26 C22 C27 126.1(7) . . ?
C27 C22 Y1 120.9(5) . . ?
Y1 C23 H23 115.7 . . ?
C22 C23 Y1 77.4(4) . . ?
C22 C23 H23 125.2 . . ?
C22 C23 C24 109.5(6) . . ?
C24 C23 Y1 73.6(4) . . ?
C24 C23 H23 125.2 . . ?
Y1 C24 H24 113.4 . . ?
C23 C24 Y1 76.8(4) . . ?
C23 C24 H24 126.1 . . ?
C23 C24 C25 107.9(7) . . ?
C25 C24 Y1 76.2(4) . . ?
C25 C24 H24 126.1 . . ?
Y1 C25 H25 115.1 . . ?
C24 C25 Y1 73.9(4) . . ?
C24 C25 H25 126.8 . . ?
C24 C25 C26 106.5(6) . . ?
C26 C25 Y1 76.6(4) . . ?
C26 C25 H25 126.8 . . ?
Y1 C26 H26 116.7 . . ?
C22 C26 Y1 75.9(4) . . ?
C22 C26 C25 107.7(6) . . ?
C22 C26 H26 126.2 . . ?
C25 C26 Y1 73.4(4) . . ?
C25 C26 H26 126.2 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Y1 71.5(3) . . ?
C29 C28 C33 126.1(6) . . ?
C32 C28 Y1 71.4(3) . . ?
C32 C28 C29 106.1(6) . . ?
C32 C28 C33 127.5(6) . . ?
C33 C28 Y1 126.2(4) . . ?
Y1 C29 H29 116.2 . . ?
C28 C29 Y1 80.0(4) . . ?
C28 C29 H29 125.4 . . ?
C30 C29 Y1 70.2(3) . . ?
C30 C29 C28 109.1(6) . . ?
C30 C29 H29 125.4 . . ?
Y1 C30 H30 111.4 . . ?
C29 C30 Y1 80.1(4) . . ?
C29 C30 H30 126.0 . . ?
C29 C30 C31 108.1(6) . . ?
C31 C30 Y1 75.1(3) . . ?
C31 C30 H30 126.0 . . ?
Y1 C31 H31 112.1 . . ?
C30 C31 Y1 74.4(4) . . ?
C30 C31 H31 126.6 . . ?
C30 C31 C32 106.8(6) . . ?
C32 C31 Y1 79.7(4) . . ?
C32 C31 H31 126.6 . . ?
Y1 C32 H32 115.9 . . ?
C28 C32 Y1 80.1(4) . . ?
C28 C32 C31 109.9(6) . . ?
C28 C32 H32 125.1 . . ?
C31 C32 Y1 70.7(4) . . ?
C31 C32 H32 125.1 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35A C34A Y1 71.7(7) . . ?
C38A C34A Y1 74.2(6) . . ?
C38A C34A C35A 108.0 . . ?
C39A C34A Y1 124.8(12) . . ?
C39A C34A C35A 124.6(15) . . ?
C39A C34A C38A 127.1(15) . . ?
Y1 C35A H35A 116.0 . . ?
C34A C35A Y1 78.8(6) . . ?
C34A C35A H35A 126.0 . . ?
C36A C35A Y1 71.2(6) . . ?
C36A C35A C34A 108.0 . . ?
C36A C35A H35A 126.0 . . ?
Y1 C36A H36A 112.1 . . ?
C35A C36A Y1 78.3(6) . . ?
C35A C36A H36A 126.0 . . ?
C37A C36A Y1 76.1(7) . . ?
C37A C36A C35A 108.0 . . ?
C37A C36A H36A 126.0 . . ?
Y1 C37A H37A 113.7 . . ?
C36A C37A Y1 73.1(7) . . ?
C36A C37A H37A 126.0 . . ?
C36A C37A C38A 108.0 . . ?
C38A C37A Y1 79.5(6) . . ?
C38A C37A H37A 126.0 . . ?
Y1 C38A H38A 118.5 . . ?
C34A C38A Y1 76.7(6) . . ?
C34A C38A C37A 108.0 . . ?
C34A C38A H38A 126.0 . . ?
C37A C38A Y1 70.7(6) . . ?
C37A C38A H38A 126.0 . . ?
C34A C39A H39A 109.5 . . ?
C34A C39A H39B 109.5 . . ?
C34A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C41 Y2 C61 133.0(2) . . ?
C41 Y2 C62 112.9(2) . . ?
C41 Y2 C63 85.0(2) . . ?
C41 Y2 C64 86.8(2) . . ?
C41 Y2 C65 114.0(2) . . ?
C41 Y2 C69 88.7(3) . . ?
C41 Y2 C70 118.2(2) . . ?
C41 Y2 C74 71.02(19) . . ?
C41 Y2 C75 90.4(2) . . ?
C41 Y2 C76 118.63(19) . . ?
C41 Y2 C77 113.6(2) . . ?
C61 Y2 C65 29.44(18) . . ?
C61 Y2 C74 123.2(2) . . ?
C61 Y2 C77 103.9(2) . . ?
C62 Y2 C61 29.30(19) . . ?
C62 Y2 C64 49.15(19) . . ?
C62 Y2 C65 48.4(2) . . ?
C62 Y2 C74 146.1(2) . . ?
C62 Y2 C77 131.5(2) . . ?
C63 Y2 C61 49.4(2) . . ?
C63 Y2 C62 30.65(19) . . ?
C63 Y2 C64 29.8(2) . . ?
C63 Y2 C65 48.8(2) . . ?
C63 Y2 C69 129.6(2) . . ?
C63 Y2 C70 123.1(2) . . ?
C63 Y2 C74 126.1(2) . . ?
C63 Y2 C75 108.7(2) . . ?
C63 Y2 C76 118.9(2) . . ?
C63 Y2 C77 147.9(2) . . ?
C64 Y2 C61 48.67(19) . . ?
C64 Y2 C65 29.0(2) . . ?
C64 Y2 C74 99.4(2) . . ?
C64 Y2 C77 121.4(2) . . ?
C65 Y2 C74 98.2(2) . . ?
C65 Y2 C77 99.2(2) . . ?
C69 Y2 C61 126.6(2) . . ?
C69 Y2 C62 115.2(2) . . ?
C69 Y2 C64 159.2(2) . . ?
C69 Y2 C65 155.3(2) . . ?
C69 Y2 C74 98.2(2) . . ?
C69 Y2 C75 121.3(2) . . ?
C69 Y2 C76 107.9(2) . . ?
C69 Y2 C77 78.8(2) . . ?
C70 Y2 C61 99.0(2) . . ?
C70 Y2 C62 97.1(2) . . ?
C70 Y2 C64 145.4(2) . . ?
C70 Y2 C65 125.9(2) . . ?
C70 Y2 C69 29.8(2) . . ?
C70 Y2 C74 110.7(2) . . ?
C70 Y2 C75 121.0(2) . . ?
C70 Y2 C76 95.4(2) . . ?
C70 Y2 C77 72.4(2) . . ?
C74 Y2 C77 47.62(18) . . ?
C75 Y2 C61 94.0(2) . . ?
C75 Y2 C62 118.7(2) . . ?
C75 Y2 C64 79.0(2) . . ?
C75 Y2 C65 70.3(2) . . ?
C75 Y2 C74 29.15(19) . . ?
C75 Y2 C77 48.62(19) . . ?
C76 Y2 C61 82.2(2) . . ?
C76 Y2 C62 111.5(2) . . ?
C76 Y2 C64 91.9(2) . . ?
C76 Y2 C65 70.5(2) . . ?
C76 Y2 C74 48.71(18) . . ?
C76 Y2 C75 30.29(19) . . ?
C76 Y2 C77 29.6(2) . . ?
C40 N3 C41 113.5(6) . . ?
C40 N3 C43 119.1(5) . . ?
C41 N3 C43 127.3(5) . . ?
C40 N4 C42 107.2(5) . . ?
C40 N4 C52 126.5(5) . . ?
C42 N4 C52 126.1(5) . . ?
N3 C40 N4 107.2(5) . . ?
N3 C40 H40 126.4 . . ?
N4 C40 H40 126.4 . . ?
N3 C41 Y2 139.1(5) . . ?
C42 C41 Y2 119.0(4) . . ?
C42 C41 N3 100.9(5) . . ?
N4 C42 C41 111.2(5) . . ?
N4 C42 H42 124.4 . . ?
C41 C42 H42 124.4 . . ?
C44 C43 N3 117.8(6) . . ?
C48 C43 N3 121.4(6) . . ?
C48 C43 C44 120.8(6) . . ?
C43 C44 C49 121.5(6) . . ?
C45 C44 C43 118.5(6) . . ?
C45 C44 C49 119.9(6) . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.9(6) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C47 117.9(6) . . ?
C45 C46 C50 121.2(6) . . ?
C47 C46 C50 120.9(6) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(6) . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C47 119.4(6) . . ?
C43 C48 C51 121.7(6) . . ?
C47 C48 C51 118.8(6) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N4 117.6(5) . . ?
C57 C52 N4 118.9(6) . . ?
C57 C52 C53 123.5(6) . . ?
C52 C53 C58 121.0(6) . . ?
C54 C53 C52 117.1(6) . . ?
C54 C53 C58 121.9(6) . . ?
C53 C54 H54 118.9 . . ?
C53 C54 C55 122.2(6) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 118.3(6) . . ?
C54 C55 C59 121.5(7) . . ?
C56 C55 C59 120.1(7) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.6(6) . . ?
C57 C56 H56 119.2 . . ?
C52 C57 C56 117.3(6) . . ?
C52 C57 C60 121.3(6) . . ?
C56 C57 C60 121.4(6) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Y2 73.8(3) . . ?
C62 C61 C65 107.7(6) . . ?
C62 C61 C66 127.1(6) . . ?
C65 C61 Y2 75.9(3) . . ?
C65 C61 C66 125.1(7) . . ?
C66 C61 Y2 119.6(4) . . ?
Y2 C62 H62 115.7 . . ?
C61 C62 Y2 76.9(4) . . ?
C61 C62 H62 126.0 . . ?
C61 C62 C63 108.1(6) . . ?
C63 C62 Y2 73.6(3) . . ?
C63 C62 H62 126.0 . . ?
Y2 C63 H63 113.6 . . ?
C62 C63 Y2 75.8(4) . . ?
C62 C63 H63 126.6 . . ?
C64 C63 Y2 76.6(4) . . ?
C64 C63 C62 106.7(6) . . ?
C64 C63 H63 126.6 . . ?
Y2 C64 H64 115.6 . . ?
C63 C64 Y2 73.6(4) . . ?
C63 C64 H64 125.5 . . ?
C65 C64 Y2 77.3(4) . . ?
C65 C64 C63 109.0(6) . . ?
C65 C64 H64 125.5 . . ?
Y2 C65 H65 117.9 . . ?
C61 C65 Y2 74.7(4) . . ?
C61 C65 H65 125.7 . . ?
C64 C65 Y2 73.6(4) . . ?
C64 C65 C61 108.6(7) . . ?
C64 C65 H65 125.7 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 Y2 72.1(4) . . ?
C68 C67 C72 124.9(7) . . ?
C71 C67 Y2 72.8(4) . . ?
C71 C67 C68 108.4(6) . . ?
C71 C67 C72 126.5(6) . . ?
C72 C67 Y2 124.3(4) . . ?
Y2 C68 H68 115.1 . . ?
C67 C68 Y2 79.5(4) . . ?
C67 C68 H68 126.3 . . ?
C67 C68 C69 107.5(7) . . ?
C69 C68 Y2 71.3(4) . . ?
C69 C68 H68 126.3 . . ?
Y2 C69 H69 112.5 . . ?
C68 C69 Y2 78.8(4) . . ?
C68 C69 H69 126.8 . . ?
C70 C69 Y2 74.8(4) . . ?
C70 C69 C68 106.5(6) . . ?
C70 C69 H69 126.8 . . ?
Y2 C70 H70 111.5 . . ?
C69 C70 Y2 75.4(4) . . ?
C69 C70 H70 125.4 . . ?
C71 C70 Y2 80.1(4) . . ?
C71 C70 C69 109.3(7) . . ?
C71 C70 H70 125.4 . . ?
Y2 C71 H71 116.0 . . ?
C67 C71 Y2 79.3(4) . . ?
C67 C71 C70 108.3(7) . . ?
C67 C71 H71 125.9 . . ?
C70 C71 Y2 70.8(4) . . ?
C70 C71 H71 125.9 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 Y2 72.7(3) . . ?
C74 C73 C78 124.3(6) . . ?
C77 C73 Y2 73.1(4) . . ?
C77 C73 C74 107.5(6) . . ?
C77 C73 C78 127.8(7) . . ?
C78 C73 Y2 125.1(5) . . ?
Y2 C74 H74 115.7 . . ?
C73 C74 Y2 78.5(3) . . ?
C73 C74 H74 125.6 . . ?
C75 C74 Y2 72.2(3) . . ?
C75 C74 C73 108.7(5) . . ?
C75 C74 H74 125.6 . . ?
Y2 C75 H75 113.0 . . ?
C74 C75 Y2 78.7(4) . . ?
C74 C75 H75 125.9 . . ?
C74 C75 C76 108.1(6) . . ?
C76 C75 Y2 74.8(4) . . ?
C76 C75 H75 125.9 . . ?
Y2 C76 H76 112.5 . . ?
C75 C76 Y2 74.9(4) . . ?
C75 C76 H76 126.6 . . ?
C77 C76 Y2 78.7(4) . . ?
C77 C76 C75 106.9(6) . . ?
C77 C76 H76 126.6 . . ?
Y2 C77 H77 116.2 . . ?
C73 C77 Y2 78.4(4) . . ?
C73 C77 C76 108.7(6) . . ?
C73 C77 H77 125.6 . . ?
C76 C77 Y2 71.7(4) . . ?
C76 C77 H77 125.6 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C35 C34 Y1 70.9(4) . . ?
C35 C34 C38 108.0 . . ?
C35 C34 C39 126.4(8) . . ?
C38 C34 Y1 76.0(3) . . ?
C38 C34 C39 125.6(8) . . ?
C39 C34 Y1 120.5(7) . . ?
Y1 C35 H35 114.0 . . ?
C34 C35 Y1 80.0(4) . . ?
C34 C35 H35 126.0 . . ?
C36 C35 Y1 72.3(3) . . ?
C36 C35 C34 108.0 . . ?
C36 C35 H35 126.0 . . ?
Y1 C36 H36 111.2 . . ?
C35 C36 Y1 77.5(3) . . ?
C35 C36 H36 126.0 . . ?
C35 C36 C37 108.0 . . ?
C37 C36 Y1 78.0(4) . . ?
C37 C36 H36 126.0 . . ?
Y1 C37 H37 114.5 . . ?
C36 C37 Y1 71.8(4) . . ?
C36 C37 H37 126.0 . . ?
C38 C37 Y1 79.8(4) . . ?
C38 C37 C36 108.0 . . ?
C38 C37 H37 126.0 . . ?
Y1 C38 H38 119.3 . . ?
C34 C38 Y1 75.4(3) . . ?
C34 C38 H38 126.0 . . ?
C37 C38 Y1 71.1(4) . . ?
C37 C38 C34 108.0 . . ?
C37 C38 H38 126.0 . . ?
C34 C39 H39D 109.5 . . ?
C34 C39 H39E 109.5 . . ?
C34 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C84A C79A H79A 120.0 . . ?
C84A C79A C80A 120.0 . . ?
C80A C79A H79A 120.0 . . ?
C79A C84A H84A 120.0 . . ?
C79A C84A C83A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C83A C82A C81A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C82A C81A H81A 120.0 . . ?
C80A C81A C82A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C84 120.0 . . ?
C84 C79 H79 120.0 . . ?
C79 C84 H84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C87A C86A C85A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C86A C87A H87A 120.0 . . ?
C86A C87A C88A 120.0 . . ?
C88A C87A H87A 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C89A C88A C87A 120.0 . . ?
C89A C88A H88A 120.0 . . ?
C88A C89A H89A 120.0 . . ?
C88A C89A C90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C89A C90A C85A 120.0 . . ?
C85A C90A H90A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C90A C85A C86A 120.0 . . ?
C90A C85A H85A 120.0 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C90 C85 C86 120.0 . . ?
C90 C85 H85 120.0 . . ?
C85 C90 H90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.692
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_(CpMe)3Dy(aIMes)
_database_code_depnum_ccdc_archive 'CCDC 1562972'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H45 Dy N2, C6 H6'
_chemical_formula_sum            'C45 H51 Dy N2'
_chemical_formula_weight         782.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         Dy1N2C51H57
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.6469(6)
_cell_length_b                   12.9702(7)
_cell_length_c                   37.5845(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.221(3)
_cell_angle_gamma                90
_cell_volume                     7625.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12690
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.3410
_cell_measurement_theta_min      3.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
18 -7 -22 0.2310
0 -13 -37 0.1568
-17 8 25 0.2329
2 13 37 0.1543
15 10 -27 0.2067
1 -13 38 0.1454
-17 -9 24 0.2127
0 13 -38 0.1307

_exptl_crystal_size_max          0.761
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.287
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
18.4405 -6.7577 -22.4381 -0.1385 -0.5673 0.8118
0.2045 -13.1329 -36.8568 -0.2337 -0.9717 -0.0344
-17.3983 7.6516 24.7468 0.1534 0.6296 -0.7617
1.7001 13.1400 36.5159 0.2320 0.9652 0.1205
15.4250 9.5233 -26.7683 0.6647 -0.1583 0.7301
1.3950 -12.6711 37.9731 -0.9720 0.2339 0.0200
-16.7094 -8.7670 24.3724 -0.6019 0.1431 -0.7856
0.2176 12.7406 -38.0072 0.9709 -0.2335 0.0531

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            49837
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.348
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.248
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  73.00   1.00    1.15    --   11.54  37.00 -60.00   88
  2  ω    -25.00  11.00   1.00    1.15    --  -12.00 -99.00-150.00   36
  3  ω    -44.00 -17.00   1.00    1.15    --  -12.00 -57.00-120.00   27
  4  ω    -65.00  38.00   1.00    1.15    --   11.54 -37.00 -60.00  103
  5  ω    -83.00 -50.00   1.00    1.15    --  -12.00   0.00-180.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029092000
_diffrn_orient_matrix_UB_12      0.0461107000
_diffrn_orient_matrix_UB_13      -0.0101049000
_diffrn_orient_matrix_UB_21      -0.0006514000
_diffrn_orient_matrix_UB_22      0.0292398000
_diffrn_orient_matrix_UB_23      0.0159416000
_diffrn_orient_matrix_UB_31      0.0452355000
_diffrn_orient_matrix_UB_32      0.0033586000
_diffrn_orient_matrix_UB_33      -0.0000135000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10461
_reflns_number_total             13634
_reflns_odcompleteness_completeness 96.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.477
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         13634
_refine_ls_number_restraints     662
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+95.2131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1705
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C85, C89, C88, C90, C87, C86, C87A, C85A, C89A, C86A, C88A, C90A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79, C81, C80, C82, C83, C84, C84A, C80A, C81A, C82A, C79A, C83A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28, C32, C31, C30, C29, C33, C33A, C31A, C32A, C28A, C29A, C30A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C85 \\sim C89 \\sim C88 \\sim C90 \\sim C87 \\sim C86 \\sim C87A \\sim C85A
\\sim C89A \\sim C86A \\sim C88A \\sim C90A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C79 \\sim C81 \\sim C80 \\sim C82 \\sim C83 \\sim C84 \\sim C84A \\sim C80A
\\sim C81A \\sim C82A \\sim C79A \\sim C83A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C28 \\sim C32 \\sim C31 \\sim C30 \\sim C29 \\sim C33 \\sim C33A \\sim C31A
\\sim C32A \\sim C28A \\sim C29A \\sim C30A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C61, C65, C64, C63, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C84A)=Sof(H84A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=Sof(H81A)=Sof(C82A)=
 Sof(H82A)=Sof(C79A)=Sof(H79A)=Sof(C83A)=Sof(H83A)=1-FVAR(1)
 Sof(C79)=Sof(H79)=Sof(C81)=Sof(H81)=Sof(C80)=Sof(H80)=Sof(C82)=Sof(H82)=
 Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84)=FVAR(1)
 Sof(C87A)=Sof(H87A)=Sof(C85A)=Sof(H85A)=Sof(C89A)=Sof(H89A)=Sof(C86A)=
 Sof(H86A)=Sof(C88A)=Sof(H88A)=Sof(C90A)=Sof(H90A)=1-FVAR(2)
 Sof(C85)=Sof(H85)=Sof(C89)=Sof(H89)=Sof(C88)=Sof(H88)=Sof(C90)=Sof(H90)=
 Sof(C87)=Sof(H87)=Sof(C86)=Sof(H86)=FVAR(2)
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(3)
 Sof(C28)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(H31)=Sof(C30)=Sof(H30)=Sof(C29)=
 Sof(H29)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C25(H25), C26(H26), C32(H32), C31(H31), C30(H30), C29(H29), C31A(H31A),
 C32A(H32A), C29A(H29A), C30A(H30A), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C42(H42), C45(H45), C47(H47), C54(H54), C56(H56), C62(H62), C63(H63),
  C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74),
 C75(H75), C76(H76), C77(H77), C79(H79), C81(H81), C80(H80), C82(H82), C83(H83),
  C84(H84), C84A(H84A), C80A(H80A), C81A(H81A), C82A(H82A), C79A(H79A),
 C83A(H83A), C85(H85), C89(H89), C88(H88), C90(H90), C87(H87), C86(H86),
 C87A(H87A), C85A(H85A), C89A(H89A), C86A(H86A), C88A(H88A), C90A(H90A)
6.b Fitted pentagon refined as free rotating group:
 C28(C32,C31,C30,C29), C31A(C32A,C28A,C29A,C30A)
6.c Fitted hexagon refined as free rotating group:
 C79(C81,C80,C82,C83,C84), C84A(C80A,C81A,C82A,C79A,C83A), C85(C89,C88,C90,C87,
 C86), C87A(C85A,C89A,C86A,C88A,C90A)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C33(H33A,
 H33B,H33C), C33A(H33D,H33E,H33F), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C66(H66A,H66B,H66C), C72(H72A,H72B,H72C), C78(H78A,
 H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.70301(3) 0.73243(4) 0.45848(2) 0.02454(14) Uani 1 1 d . . . . .
Dy2 Dy 0.18949(3) 0.74294(4) 0.27521(2) 0.02322(14) Uani 1 1 d . . . . .
N1 N 0.8867(5) 0.7433(6) 0.3945(2) 0.0231(18) Uani 1 1 d . . . . .
N2 N 0.9956(5) 0.7457(7) 0.4299(2) 0.0267(19) Uani 1 1 d . . . . .
N3 N 0.3905(5) 0.7124(7) 0.3295(2) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.4190(5) 0.8678(6) 0.3456(2) 0.0250(19) Uani 1 1 d . . . . .
C1 C 0.9715(6) 0.7487(8) 0.3964(3) 0.025(2) Uani 1 1 d . . . . .
H1 H 1.0085 0.7539 0.3768 0.030 Uiso 1 1 calc R . . . .
C2 C 0.8504(6) 0.7357(9) 0.4285(3) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.9224(6) 0.7388(10) 0.4496(3) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.9223 0.7366 0.4748 0.046 Uiso 1 1 calc R . . . .
C4 C 0.8439(6) 0.7436(8) 0.3599(2) 0.025(2) Uani 1 1 d . . . . .
C5 C 0.8228(6) 0.8379(8) 0.3449(3) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.7867(7) 0.8358(9) 0.3110(3) 0.037(3) Uani 1 1 d . . . . .
H6 H 0.7717 0.8991 0.2998 0.044 Uiso 1 1 calc R . . . .
C7 C 0.7714(8) 0.7445(11) 0.2926(3) 0.045(3) Uani 1 1 d . . . . .
C8 C 0.7929(8) 0.6517(10) 0.3088(3) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.7813 0.5890 0.2965 0.048 Uiso 1 1 calc R . . . .
C9 C 0.8315(7) 0.6486(8) 0.3430(3) 0.034(3) Uani 1 1 d . . . . .
C10 C 0.8399(8) 0.9386(8) 0.3632(3) 0.042(3) Uani 1 1 d . . . . .
H10A H 0.8344 0.9299 0.3889 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.7986 0.9901 0.3546 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.8979 0.9618 0.3580 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.7285(10) 0.7472(13) 0.2559(3) 0.073(5) Uani 1 1 d . . . . .
H11A H 0.6726 0.7809 0.2574 0.110 Uiso 1 1 calc GR . . . .
H11B H 0.7209 0.6767 0.2471 0.110 Uiso 1 1 calc GR . . . .
H11C H 0.7644 0.7860 0.2395 0.110 Uiso 1 1 calc GR . . . .
C12 C 0.8570(8) 0.5494(8) 0.3604(3) 0.043(3) Uani 1 1 d . . . . .
H12A H 0.9190 0.5486 0.3645 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.8405 0.4917 0.3449 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.8281 0.5429 0.3832 0.064 Uiso 1 1 calc GR . . . .
C13 C 1.0833(6) 0.7484(9) 0.4436(3) 0.031(2) Uani 1 1 d . . . . .
C14 C 1.1174(7) 0.8448(9) 0.4540(3) 0.030(3) Uani 1 1 d . . . . .
C15 C 1.2003(7) 0.8447(10) 0.4676(3) 0.037(3) Uani 1 1 d . . . . .
H15 H 1.2256 0.9085 0.4745 0.044 Uiso 1 1 calc R . . . .
C16 C 1.2477(7) 0.7552(10) 0.4716(3) 0.038(3) Uani 1 1 d . . . . .
C17 C 1.2123(7) 0.6622(9) 0.4601(3) 0.037(3) Uani 1 1 d . . . . .
H17 H 1.2454 0.6010 0.4617 0.045 Uiso 1 1 calc R . . . .
C18 C 1.1275(7) 0.6576(9) 0.4459(3) 0.033(3) Uani 1 1 d . . . . .
C19 C 1.0670(8) 0.9429(9) 0.4518(4) 0.052(4) Uani 1 1 d . . . . .
H19A H 1.0458 0.9530 0.4273 0.078 Uiso 1 1 calc GR . . . .
H19B H 1.1037 1.0010 0.4587 0.078 Uiso 1 1 calc GR . . . .
H19C H 1.0185 0.9389 0.4678 0.078 Uiso 1 1 calc GR . . . .
C20 C 1.3382(7) 0.7568(11) 0.4872(3) 0.052(3) Uani 1 1 d . . . . .
H20A H 1.3439 0.7037 0.5056 0.078 Uiso 1 1 calc GR . . . .
H20B H 1.3502 0.8246 0.4976 0.078 Uiso 1 1 calc GR . . . .
H20C H 1.3790 0.7429 0.4683 0.078 Uiso 1 1 calc GR . . . .
C21 C 1.0875(8) 0.5565(9) 0.4349(4) 0.047(3) Uani 1 1 d . . . . .
H21A H 1.0781 0.5557 0.4091 0.071 Uiso 1 1 calc GR . . . .
H21B H 1.0326 0.5483 0.4468 0.071 Uiso 1 1 calc GR . . . .
H21C H 1.1257 0.4997 0.4418 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.6598(8) 0.5966(10) 0.5129(3) 0.041(3) Uani 1 1 d . . . . .
C23 C 0.6499(8) 0.5422(10) 0.4813(3) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.5967 0.5189 0.4717 0.056 Uiso 1 1 calc R . . . .
C24 C 0.7291(9) 0.5266(9) 0.4656(4) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.7393 0.4926 0.4438 0.056 Uiso 1 1 calc R . . . .
C25 C 0.7917(7) 0.5719(9) 0.4889(3) 0.036(3) Uani 1 1 d . . . . .
H25 H 0.8517 0.5730 0.4856 0.043 Uiso 1 1 calc R . . . .
C26 C 0.7474(8) 0.6148(8) 0.5178(3) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.7731 0.6503 0.5374 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5869(9) 0.6237(14) 0.5384(4) 0.082(6) Uani 1 1 d . . . . .
H27A H 0.6065 0.6771 0.5551 0.123 Uiso 1 1 calc GR . . . .
H27B H 0.5705 0.5619 0.5516 0.123 Uiso 1 1 calc GR . . . .
H27C H 0.5375 0.6492 0.5245 0.123 Uiso 1 1 calc GR . . . .
C28 C 0.6506(8) 0.9162(13) 0.4949(4) 0.038(3) Uani 0.676(19) 1 d . U P A 1
C32 C 0.7033(10) 0.9539(10) 0.4674(4) 0.040(3) Uani 0.676(19) 1 d G U P A 1
H32 H 0.6856 0.9974 0.4483 0.048 Uiso 0.676(19) 1 calc R . P A 1
C31 C 0.7872(8) 0.9152(12) 0.4736(4) 0.039(3) Uani 0.676(19) 1 d G U P A 1
H31 H 0.8355 0.9282 0.4594 0.046 Uiso 0.676(19) 1 calc R . P A 1
C30 C 0.7864(10) 0.8537(12) 0.5048(5) 0.038(3) Uani 0.676(19) 1 d G U P A 1
H30 H 0.8340 0.8183 0.5151 0.045 Uiso 0.676(19) 1 calc R . P A 1
C29 C 0.7020(12) 0.8543(12) 0.5180(4) 0.039(2) Uani 0.676(19) 1 d G U P A 1
H29 H 0.6832 0.8194 0.5386 0.047 Uiso 0.676(19) 1 calc R . P A 1
C31A C 0.702(3) 0.840(3) 0.5193(9) 0.038(3) Uani 0.324(19) 1 d . U P A 2
H31A H 0.6970 0.7967 0.5395 0.046 Uiso 0.324(19) 1 calc R . P A 2
C32A C 0.7804(19) 0.877(3) 0.5053(10) 0.039(3) Uani 0.324(19) 1 d G U P A 2
H32A H 0.8361 0.8620 0.5144 0.046 Uiso 0.324(19) 1 calc R . P A 2
C28A C 0.760(2) 0.939(3) 0.4752(9) 0.039(3) Uani 0.324(19) 1 d G U P A 2
C29A C 0.670(2) 0.941(2) 0.4706(8) 0.041(3) Uani 0.324(19) 1 d G U P A 2
H29A H 0.6389 0.9766 0.4525 0.049 Uiso 0.324(19) 1 calc R . P A 2
C30A C 0.6343(18) 0.880(3) 0.4979(9) 0.039(3) Uani 0.324(19) 1 d G U P A 2
H30A H 0.5751 0.8676 0.5012 0.047 Uiso 0.324(19) 1 calc R . P A 2
C33 C 0.5743(11) 0.9155(14) 0.5032(6) 0.074(5) Uani 0.676(19) 1 d . U P A 1
H33A H 0.5675 0.9540 0.5254 0.111 Uiso 0.676(19) 1 calc GR . P A 1
H33B H 0.5554 0.8442 0.5066 0.111 Uiso 0.676(19) 1 calc GR . P A 1
H33C H 0.5396 0.9477 0.4843 0.111 Uiso 0.676(19) 1 calc GR . P A 1
C33A C 0.818(3) 0.998(3) 0.4578(11) 0.051(5) Uani 0.324(19) 1 d . U P A 2
H33D H 0.8413 1.0508 0.4740 0.076 Uiso 0.324(19) 1 calc GR . P A 2
H33E H 0.7904 1.0312 0.4372 0.076 Uiso 0.324(19) 1 calc GR . P A 2
H33F H 0.8651 0.9541 0.4496 0.076 Uiso 0.324(19) 1 calc GR . P A 2
C34 C 0.5966(7) 0.6408(9) 0.4032(3) 0.033(3) Uani 1 1 d . . . . .
C35 C 0.6445(7) 0.7186(10) 0.3877(3) 0.036(3) Uani 1 1 d . . . . .
H35 H 0.6870 0.7093 0.3703 0.043 Uiso 1 1 calc R . . . .
C36 C 0.6193(8) 0.8123(10) 0.4020(3) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.6409 0.8783 0.3959 0.054 Uiso 1 1 calc R . . . .
C37 C 0.5570(7) 0.7924(8) 0.4270(3) 0.034(3) Uani 1 1 d . . . . .
H37 H 0.5286 0.8421 0.4411 0.041 Uiso 1 1 calc R . . . .
C38 C 0.5442(7) 0.6870(9) 0.4276(3) 0.031(3) Uani 1 1 d . . . . .
H38 H 0.5054 0.6518 0.4424 0.037 Uiso 1 1 calc R . . . .
C39 C 0.5974(9) 0.5249(11) 0.3921(4) 0.067(4) Uani 1 1 d . . . . .
H39A H 0.5902 0.4817 0.4132 0.100 Uiso 1 1 calc GR . . . .
H39B H 0.6519 0.5085 0.3811 0.100 Uiso 1 1 calc GR . . . .
H39C H 0.5504 0.5118 0.3750 0.100 Uiso 1 1 calc GR . . . .
C40 C 0.4431(6) 0.7685(8) 0.3495(3) 0.031(2) Uani 1 1 d . . . . .
H40 H 0.4893 0.7436 0.3638 0.038 Uiso 1 1 calc R . . . .
C41 C 0.3303(6) 0.7721(8) 0.3109(3) 0.029(2) Uani 1 1 d . . . . .
C42 C 0.3523(6) 0.8691(8) 0.3231(3) 0.028(2) Uani 1 1 d . . . . .
H42 H 0.3231 0.9303 0.3161 0.033 Uiso 1 1 calc R . . . .
C43 C 0.4038(7) 0.6033(8) 0.3274(3) 0.026(2) Uani 1 1 d . . . . .
C44 C 0.3702(7) 0.5363(8) 0.3522(3) 0.029(2) Uani 1 1 d . . . . .
C45 C 0.3835(7) 0.4305(9) 0.3482(3) 0.037(3) Uani 1 1 d . . . . .
H45 H 0.3603 0.3845 0.3651 0.044 Uiso 1 1 calc R . . . .
C46 C 0.4300(8) 0.3899(9) 0.3199(3) 0.038(3) Uani 1 1 d . . . . .
C47 C 0.4666(7) 0.4587(10) 0.2966(3) 0.041(3) Uani 1 1 d . . . . .
H47 H 0.5005 0.4330 0.2779 0.049 Uiso 1 1 calc R . . . .
C48 C 0.4549(7) 0.5663(9) 0.2999(3) 0.036(3) Uani 1 1 d . . . . .
C49 C 0.3209(8) 0.5750(10) 0.3835(3) 0.041(3) Uani 1 1 d . . . . .
H49A H 0.3466 0.6393 0.3923 0.062 Uiso 1 1 calc GR . . . .
H49B H 0.3227 0.5233 0.4025 0.062 Uiso 1 1 calc GR . . . .
H49C H 0.2614 0.5877 0.3762 0.062 Uiso 1 1 calc GR . . . .
C50 C 0.4423(8) 0.2734(10) 0.3160(4) 0.055(4) Uani 1 1 d . . . . .
H50A H 0.4062 0.2480 0.2962 0.082 Uiso 1 1 calc GR . . . .
H50B H 0.4264 0.2389 0.3380 0.082 Uiso 1 1 calc GR . . . .
H50C H 0.5024 0.2587 0.3110 0.082 Uiso 1 1 calc GR . . . .
C51 C 0.4986(8) 0.6405(10) 0.2745(4) 0.050(3) Uani 1 1 d . . . . .
H51A H 0.4579 0.6940 0.2669 0.076 Uiso 1 1 calc GR . . . .
H51B H 0.5182 0.6025 0.2537 0.076 Uiso 1 1 calc GR . . . .
H51C H 0.5476 0.6728 0.2868 0.076 Uiso 1 1 calc GR . . . .
C52 C 0.4629(7) 0.9566(8) 0.3603(3) 0.029(2) Uani 1 1 d . . . . .
C53 C 0.4291(7) 1.0031(8) 0.3911(3) 0.030(3) Uani 1 1 d . . . . .
C54 C 0.4718(8) 1.0899(9) 0.4039(3) 0.042(3) Uani 1 1 d . . . . .
H54 H 0.4499 1.1245 0.4240 0.050 Uiso 1 1 calc R . . . .
C55 C 0.5459(9) 1.1285(10) 0.3882(4) 0.050(3) Uani 1 1 d . . . . .
C56 C 0.5765(7) 1.0802(9) 0.3586(3) 0.040(3) Uani 1 1 d . . . . .
H56 H 0.6262 1.1064 0.3476 0.048 Uiso 1 1 calc R . . . .
C57 C 0.5351(7) 0.9915(9) 0.3440(3) 0.032(3) Uani 1 1 d . . . . .
C58 C 0.3510(8) 0.9593(10) 0.4080(3) 0.045(3) Uani 1 1 d . . . . .
H58A H 0.3009 0.9721 0.3926 0.068 Uiso 1 1 calc GR . . . .
H58B H 0.3429 0.9924 0.4311 0.068 Uiso 1 1 calc GR . . . .
H58C H 0.3584 0.8849 0.4114 0.068 Uiso 1 1 calc GR . . . .
C59 C 0.5885(10) 1.2268(11) 0.4031(4) 0.074(5) Uani 1 1 d . . . . .
H59A H 0.6486 1.2126 0.4090 0.112 Uiso 1 1 calc GR . . . .
H59B H 0.5590 1.2487 0.4246 0.112 Uiso 1 1 calc GR . . . .
H59C H 0.5848 1.2816 0.3852 0.112 Uiso 1 1 calc GR . . . .
C60 C 0.5700(8) 0.9352(9) 0.3115(3) 0.051(4) Uani 1 1 d . . . . .
H60A H 0.5971 0.8706 0.3192 0.076 Uiso 1 1 calc GR . . . .
H60B H 0.6122 0.9790 0.2999 0.076 Uiso 1 1 calc GR . . . .
H60C H 0.5229 0.9201 0.2947 0.076 Uiso 1 1 calc GR . . . .
C61 C 0.2450(8) 0.8643(8) 0.2153(3) 0.033(2) Uani 1 1 d . U . . .
C62 C 0.2614(9) 0.9213(9) 0.2469(3) 0.043(3) Uani 1 1 d . U . . .
H62 H 0.3166 0.9378 0.2562 0.052 Uiso 1 1 calc R . . . .
C63 C 0.1850(9) 0.9498(9) 0.2622(4) 0.050(3) Uani 1 1 d . U . . .
H63 H 0.1788 0.9902 0.2831 0.060 Uiso 1 1 calc R . . . .
C64 C 0.1212(9) 0.9092(9) 0.2419(3) 0.046(3) Uani 1 1 d . U . . .
H64 H 0.0621 0.9148 0.2468 0.055 Uiso 1 1 calc R . . . .
C65 C 0.1547(8) 0.8575(9) 0.2125(3) 0.036(2) Uani 1 1 d . U . . .
H65 H 0.1227 0.8241 0.1941 0.043 Uiso 1 1 calc R . . . .
C66 C 0.3073(8) 0.8300(10) 0.1885(4) 0.053(4) Uani 1 1 d . . . . .
H66A H 0.2766 0.7989 0.1682 0.080 Uiso 1 1 calc GR . . . .
H66B H 0.3461 0.7789 0.1993 0.080 Uiso 1 1 calc GR . . . .
H66C H 0.3403 0.8894 0.1804 0.080 Uiso 1 1 calc GR . . . .
C67 C 0.1330(8) 0.5880(9) 0.2303(3) 0.034(3) Uani 1 1 d . . . . .
C68 C 0.2092(8) 0.6220(9) 0.2174(3) 0.038(3) Uani 1 1 d . . . . .
H68 H 0.2155 0.6592 0.1959 0.046 Uiso 1 1 calc R . . . .
C69 C 0.2767(8) 0.5939(10) 0.2407(4) 0.046(3) Uani 1 1 d . . . . .
H69 H 0.3359 0.6069 0.2380 0.055 Uiso 1 1 calc R . . . .
C70 C 0.2371(9) 0.5416(9) 0.2693(3) 0.042(3) Uani 1 1 d . . . . .
H70 H 0.2661 0.5137 0.2896 0.051 Uiso 1 1 calc R . . . .
C71 C 0.1492(9) 0.5379(8) 0.2628(4) 0.045(3) Uani 1 1 d . . . . .
H71 H 0.1079 0.5073 0.2777 0.054 Uiso 1 1 calc R . . . .
C72 C 0.0456(8) 0.5955(11) 0.2134(4) 0.056(4) Uani 1 1 d . . . . .
H72A H 0.0196 0.5269 0.2123 0.084 Uiso 1 1 calc GR . . . .
H72B H 0.0502 0.6232 0.1892 0.084 Uiso 1 1 calc GR . . . .
H72C H 0.0100 0.6414 0.2275 0.084 Uiso 1 1 calc GR . . . .
C73 C 0.1072(7) 0.8365(9) 0.3343(3) 0.036(3) Uani 1 1 d . . . . .
C74 C 0.0440(7) 0.8009(10) 0.3114(3) 0.046(3) Uani 1 1 d . . . . .
H74 H 0.0046 0.8423 0.2982 0.056 Uiso 1 1 calc R . . . .
C75 C 0.0480(8) 0.6922(10) 0.3109(3) 0.042(3) Uani 1 1 d . . . . .
H75 H 0.0110 0.6476 0.2977 0.050 Uiso 1 1 calc R . . . .
C76 C 0.1145(8) 0.6622(9) 0.3328(4) 0.046(3) Uani 1 1 d . . . . .
H76 H 0.1321 0.5933 0.3373 0.055 Uiso 1 1 calc R . . . .
C77 C 0.1516(7) 0.7499(11) 0.3470(3) 0.042(3) Uani 1 1 d . . . . .
H77 H 0.1995 0.7513 0.3630 0.050 Uiso 1 1 calc R . . . .
C78 C 0.1211(10) 0.9459(10) 0.3474(4) 0.066(4) Uani 1 1 d . . . . .
H78A H 0.1816 0.9639 0.3456 0.100 Uiso 1 1 calc GR . . . .
H78B H 0.1039 0.9510 0.3722 0.100 Uiso 1 1 calc GR . . . .
H78C H 0.0866 0.9934 0.3328 0.100 Uiso 1 1 calc GR . . . .
C79 C 0.1499(14) 0.8090(15) 0.0977(5) 0.109(8) Uani 0.640(16) 1 d . U P B 1
H79 H 0.1788 0.8468 0.1159 0.131 Uiso 0.640(16) 1 calc R . P B 1
C81 C 0.1174(14) 0.8599(11) 0.0678(6) 0.096(7) Uani 0.640(16) 1 d G U P B 1
H81 H 0.1242 0.9324 0.0656 0.115 Uiso 0.640(16) 1 calc R . P B 1
C80 C 0.0751(12) 0.8047(16) 0.0410(4) 0.085(6) Uani 0.640(16) 1 d G U P B 1
H80 H 0.0529 0.8394 0.0206 0.103 Uiso 0.640(16) 1 calc R . P B 1
C82 C 0.0652(14) 0.6986(15) 0.0442(5) 0.099(7) Uani 0.640(16) 1 d G U P B 1
H82 H 0.0362 0.6608 0.0260 0.119 Uiso 0.640(16) 1 calc R . P B 1
C83 C 0.0976(16) 0.6477(11) 0.0742(6) 0.108(8) Uani 0.640(16) 1 d G U P B 1
H83 H 0.0908 0.5752 0.0763 0.130 Uiso 0.640(16) 1 calc R . P B 1
C84 C 0.1399(14) 0.7030(16) 0.1009(5) 0.114(8) Uani 0.640(16) 1 d G U P B 1
H84 H 0.1621 0.6682 0.1213 0.137 Uiso 0.640(16) 1 calc R . P B 1
C84A C 0.037(3) 0.684(3) 0.1016(10) 0.108(10) Uani 0.360(16) 1 d . U P B 2
H84A H 0.0053 0.6434 0.1175 0.130 Uiso 0.360(16) 1 calc R . P B 2
C80A C 0.001(2) 0.714(3) 0.0690(11) 0.105(9) Uani 0.360(16) 1 d G U P B 2
H80A H -0.0552 0.6926 0.0626 0.125 Uiso 0.360(16) 1 calc R . P B 2
C81A C 0.048(3) 0.773(3) 0.0457(9) 0.100(9) Uani 0.360(16) 1 d G U P B 2
H81A H 0.0235 0.7933 0.0234 0.120 Uiso 0.360(16) 1 calc R . P B 2
C82A C 0.131(3) 0.804(3) 0.0550(11) 0.099(8) Uani 0.360(16) 1 d G U P B 2
H82A H 0.1626 0.8449 0.0390 0.119 Uiso 0.360(16) 1 calc R . P B 2
C79A C 0.167(2) 0.775(3) 0.0876(12) 0.109(9) Uani 0.360(16) 1 d G U P B 2
H79A H 0.2230 0.7957 0.0939 0.131 Uiso 0.360(16) 1 calc R . P B 2
C83A C 0.120(3) 0.715(3) 0.1109(9) 0.113(9) Uani 0.360(16) 1 d G U P B 2
H83A H 0.1444 0.6950 0.1332 0.136 Uiso 0.360(16) 1 calc R . P B 2
C85 C 0.0886(15) 0.294(2) 0.3867(6) 0.126(9) Uani 0.578(15) 1 d . U P C 1
H85 H 0.0467 0.3130 0.4034 0.151 Uiso 0.578(15) 1 calc R . P C 1
C89 C 0.0852(13) 0.3335(19) 0.3524(7) 0.116(8) Uani 0.578(15) 1 d G U P C 1
H89 H 0.0410 0.3801 0.3456 0.139 Uiso 0.578(15) 1 calc R . P C 1
C88 C 0.1465(15) 0.305(2) 0.3280(5) 0.110(8) Uani 0.578(15) 1 d G U P C 1
H88 H 0.1442 0.3324 0.3045 0.132 Uiso 0.578(15) 1 calc R . P C 1
C90 C 0.2112(13) 0.237(2) 0.3380(6) 0.100(7) Uani 0.578(15) 1 d G U P C 1
H90 H 0.2531 0.2175 0.3213 0.120 Uiso 0.578(15) 1 calc R . P C 1
C87 C 0.2146(14) 0.1970(17) 0.3723(6) 0.098(7) Uani 0.578(15) 1 d G U P C 1
H87 H 0.2588 0.1503 0.3791 0.118 Uiso 0.578(15) 1 calc R . P C 1
C86 C 0.1533(18) 0.225(2) 0.3967(4) 0.118(8) Uani 0.578(15) 1 d G U P C 1
H86 H 0.1556 0.1981 0.4201 0.141 Uiso 0.578(15) 1 calc R . P C 1
C87A C 0.209(2) 0.1768(16) 0.3499(11) 0.117(10) Uani 0.422(15) 1 d . U P C 2
H87A H 0.2349 0.1112 0.3474 0.141 Uiso 0.422(15) 1 calc R . P C 2
C85A C 0.227(2) 0.236(3) 0.3799(9) 0.125(9) Uani 0.422(15) 1 d G U P C 2
H85A H 0.2650 0.2114 0.3979 0.150 Uiso 0.422(15) 1 calc R . P C 2
C89A C 0.188(2) 0.332(3) 0.3836(8) 0.121(9) Uani 0.422(15) 1 d G U P C 2
H89A H 0.2006 0.3730 0.4042 0.145 Uiso 0.422(15) 1 calc R . P C 2
C86A C 0.132(2) 0.369(2) 0.3574(11) 0.121(9) Uani 0.422(15) 1 d G U P C 2
H86A H 0.1061 0.4344 0.3600 0.145 Uiso 0.422(15) 1 calc R . P C 2
C88A C 0.114(2) 0.309(3) 0.3274(9) 0.110(9) Uani 0.422(15) 1 d G U P C 2
H88A H 0.0760 0.3342 0.3095 0.131 Uiso 0.422(15) 1 calc R . P C 2
C90A C 0.153(2) 0.213(3) 0.3237(8) 0.109(9) Uani 0.422(15) 1 d G U P C 2
H90A H 0.1404 0.1726 0.3032 0.131 Uiso 0.422(15) 1 calc R . P C 2


_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 C2 2.588(9) . ?
Dy1 C23 2.746(11) . ?
Dy1 C24 2.713(11) . ?
Dy1 C25 2.739(10) . ?
Dy1 C26 2.778(11) . ?
Dy1 C31 2.766(15) . ?
Dy1 C30 2.667(17) . ?
Dy1 C29 2.739(18) . ?
Dy1 C31A 2.68(4) . ?
Dy1 C30A 2.66(4) . ?
Dy1 C36 2.678(11) . ?
Dy1 C37 2.666(10) . ?
Dy2 C41 2.583(10) . ?
Dy2 C63 2.727(12) . ?
Dy2 C64 2.702(11) . ?
Dy2 C67 2.759(10) . ?
Dy2 C68 2.702(11) . ?
Dy2 C69 2.712(11) . ?
Dy2 C70 2.726(11) . ?
Dy2 C71 2.770(11) . ?
Dy2 C74 2.779(12) . ?
Dy2 C75 2.694(11) . ?
Dy2 C76 2.695(13) . ?
Dy2 C77 2.778(10) . ?
N1 C1 1.330(11) . ?
N1 C2 1.414(12) . ?
N1 C4 1.449(12) . ?
N2 C1 1.306(12) . ?
N2 C3 1.378(12) . ?
N2 C13 1.455(12) . ?
N3 C40 1.320(13) . ?
N3 C41 1.395(13) . ?
N3 C43 1.432(13) . ?
N4 C40 1.349(13) . ?
N4 C42 1.330(12) . ?
N4 C52 1.444(13) . ?
C2 C3 1.363(14) . ?
C4 C5 1.384(14) . ?
C4 C9 1.399(14) . ?
C5 C6 1.384(15) . ?
C5 C10 1.497(15) . ?
C6 C7 1.388(17) . ?
C7 C8 1.385(18) . ?
C7 C11 1.524(16) . ?
C8 C9 1.409(17) . ?
C9 C12 1.494(16) . ?
C13 C14 1.411(15) . ?
C13 C18 1.369(15) . ?
C14 C15 1.385(15) . ?
C14 C19 1.499(16) . ?
C15 C16 1.383(16) . ?
C16 C17 1.392(16) . ?
C16 C20 1.522(15) . ?
C17 C18 1.419(16) . ?
C18 C21 1.507(16) . ?
C22 C23 1.388(17) . ?
C22 C26 1.400(16) . ?
C22 C27 1.544(17) . ?
C23 C24 1.398(18) . ?
C24 C25 1.425(16) . ?
C25 C26 1.415(16) . ?
C28 C32 1.4200 . ?
C28 C29 1.4200 . ?
C28 C33 1.24(2) . ?
C32 C31 1.4200 . ?
C31 C30 1.4200 . ?
C30 C29 1.4200 . ?
C31A C32A 1.4200 . ?
C31A C30A 1.4200 . ?
C32A C28A 1.4200 . ?
C28A C29A 1.4200 . ?
C28A C33A 1.37(5) . ?
C29A C30A 1.4200 . ?
C34 C35 1.392(15) . ?
C34 C38 1.380(15) . ?
C34 C39 1.560(17) . ?
C35 C36 1.390(17) . ?
C36 C37 1.392(17) . ?
C37 C38 1.382(15) . ?
C41 C42 1.381(14) . ?
C43 C44 1.388(14) . ?
C43 C48 1.404(15) . ?
C44 C45 1.397(15) . ?
C44 C49 1.507(14) . ?
C45 C46 1.402(16) . ?
C46 C47 1.384(17) . ?
C46 C50 1.531(16) . ?
C47 C48 1.413(16) . ?
C48 C51 1.526(16) . ?
C52 C53 1.417(14) . ?
C52 C57 1.374(14) . ?
C53 C54 1.390(15) . ?
C53 C58 1.502(15) . ?
C54 C55 1.405(17) . ?
C55 C56 1.372(17) . ?
C55 C59 1.538(17) . ?
C56 C57 1.424(16) . ?
C57 C60 1.533(16) . ?
C61 C62 1.417(16) . ?
C61 C65 1.418(16) . ?
C61 C66 1.484(16) . ?
C62 C63 1.387(18) . ?
C63 C64 1.351(18) . ?
C64 C65 1.402(16) . ?
C67 C68 1.369(16) . ?
C67 C71 1.402(16) . ?
C67 C72 1.499(16) . ?
C68 C69 1.406(17) . ?
C69 C70 1.424(18) . ?
C70 C71 1.394(17) . ?
C73 C74 1.377(17) . ?
C73 C77 1.400(16) . ?
C73 C78 1.516(17) . ?
C74 C75 1.412(17) . ?
C75 C76 1.370(17) . ?
C76 C77 1.380(17) . ?
C79 C81 1.3900 . ?
C79 C84 1.3900 . ?
C81 C80 1.3900 . ?
C80 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84A C80A 1.3900 . ?
C84A C83A 1.3900 . ?
C80A C81A 1.3900 . ?
C81A C82A 1.3900 . ?
C82A C79A 1.3900 . ?
C79A C83A 1.3900 . ?
C85 C89 1.3900 . ?
C85 C86 1.3900 . ?
C89 C88 1.3900 . ?
C88 C90 1.3900 . ?
C90 C87 1.3900 . ?
C87 C86 1.3900 . ?
C87A C85A 1.3900 . ?
C87A C90A 1.3900 . ?
C85A C89A 1.3900 . ?
C89A C86A 1.3900 . ?
C86A C88A 1.3900 . ?
C88A C90A 1.3900 . ?

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
C2 Dy1 C23 115.4(4) . . ?
C2 Dy1 C24 85.7(4) . . ?
C2 Dy1 C25 75.3(3) . . ?
C2 Dy1 C26 98.5(3) . . ?
C2 Dy1 C31 69.5(4) . . ?
C2 Dy1 C30 81.2(4) . . ?
C2 Dy1 C29 111.5(4) . . ?
C2 Dy1 C31A 112.4(9) . . ?
C2 Dy1 C30A 127.3(7) . . ?
C2 Dy1 C36 94.3(4) . . ?
C2 Dy1 C37 124.4(3) . . ?
C23 Dy1 C26 47.8(3) . . ?
C23 Dy1 C31 148.4(4) . . ?
C24 Dy1 C23 29.7(4) . . ?
C24 Dy1 C25 30.3(3) . . ?
C24 Dy1 C26 49.1(4) . . ?
C24 Dy1 C31 138.8(4) . . ?
C24 Dy1 C29 119.4(4) . . ?
C25 Dy1 C23 48.7(3) . . ?
C25 Dy1 C26 29.7(3) . . ?
C25 Dy1 C31 109.3(4) . . ?
C25 Dy1 C29 96.3(4) . . ?
C31 Dy1 C26 101.3(4) . . ?
C30 Dy1 C23 118.2(4) . . ?
C30 Dy1 C24 116.4(4) . . ?
C30 Dy1 C25 86.5(4) . . ?
C30 Dy1 C26 71.9(4) . . ?
C30 Dy1 C31 30.23(15) . . ?
C30 Dy1 C29 30.42(18) . . ?
C30 Dy1 C36 120.9(4) . . ?
C29 Dy1 C23 104.9(4) . . ?
C29 Dy1 C26 70.5(4) . . ?
C29 Dy1 C31 49.34(19) . . ?
C31A Dy1 C23 101.2(7) . . ?
C31A Dy1 C24 115.5(6) . . ?
C31A Dy1 C25 92.9(7) . . ?
C31A Dy1 C26 66.8(6) . . ?
C30A Dy1 C23 110.0(8) . . ?
C30A Dy1 C24 135.5(8) . . ?
C30A Dy1 C25 121.4(8) . . ?
C30A Dy1 C26 92.6(8) . . ?
C30A Dy1 C31A 30.8(4) . . ?
C30A Dy1 C36 88.1(8) . . ?
C30A Dy1 C37 71.6(8) . . ?
C36 Dy1 C23 116.7(4) . . ?
C36 Dy1 C24 122.0(4) . . ?
C36 Dy1 C25 149.3(4) . . ?
C36 Dy1 C26 163.4(4) . . ?
C36 Dy1 C31 93.1(4) . . ?
C36 Dy1 C29 114.4(4) . . ?
C36 Dy1 C31A 117.7(7) . . ?
C37 Dy1 C23 98.0(3) . . ?
C37 Dy1 C24 117.2(4) . . ?
C37 Dy1 C25 146.0(3) . . ?
C37 Dy1 C26 135.6(4) . . ?
C37 Dy1 C31 103.9(4) . . ?
C37 Dy1 C30 121.4(4) . . ?
C37 Dy1 C29 100.0(4) . . ?
C37 Dy1 C31A 102.0(9) . . ?
C37 Dy1 C36 30.2(4) . . ?
C41 Dy2 C63 88.2(4) . . ?
C41 Dy2 C64 116.7(4) . . ?
C41 Dy2 C67 133.1(3) . . ?
C41 Dy2 C68 113.1(3) . . ?
C41 Dy2 C69 85.4(4) . . ?
C41 Dy2 C70 87.2(4) . . ?
C41 Dy2 C71 114.6(4) . . ?
C41 Dy2 C74 113.9(4) . . ?
C41 Dy2 C75 118.6(3) . . ?
C41 Dy2 C76 91.2(4) . . ?
C41 Dy2 C77 71.8(3) . . ?
C63 Dy2 C67 126.9(4) . . ?
C63 Dy2 C71 155.4(4) . . ?
C63 Dy2 C74 78.7(4) . . ?
C63 Dy2 C77 97.9(4) . . ?
C64 Dy2 C63 28.8(4) . . ?
C64 Dy2 C67 100.3(4) . . ?
C64 Dy2 C69 123.0(4) . . ?
C64 Dy2 C70 146.4(4) . . ?
C64 Dy2 C71 127.0(4) . . ?
C64 Dy2 C74 72.0(4) . . ?
C64 Dy2 C77 109.5(4) . . ?
C67 Dy2 C71 29.4(3) . . ?
C67 Dy2 C74 104.0(4) . . ?
C67 Dy2 C77 123.1(4) . . ?
C68 Dy2 C63 115.5(4) . . ?
C68 Dy2 C64 98.1(4) . . ?
C68 Dy2 C67 29.0(3) . . ?
C68 Dy2 C69 30.1(4) . . ?
C68 Dy2 C70 48.9(4) . . ?
C68 Dy2 C71 48.5(4) . . ?
C68 Dy2 C74 131.2(4) . . ?
C68 Dy2 C77 146.1(4) . . ?
C69 Dy2 C63 128.8(4) . . ?
C69 Dy2 C67 49.1(4) . . ?
C69 Dy2 C70 30.4(4) . . ?
C69 Dy2 C71 49.5(4) . . ?
C69 Dy2 C74 148.4(4) . . ?
C69 Dy2 C77 127.4(4) . . ?
C70 Dy2 C63 159.0(4) . . ?
C70 Dy2 C67 48.5(3) . . ?
C70 Dy2 C71 29.4(4) . . ?
C70 Dy2 C74 121.8(4) . . ?
C70 Dy2 C77 100.0(4) . . ?
C71 Dy2 C74 99.0(4) . . ?
C71 Dy2 C77 98.2(4) . . ?
C75 Dy2 C63 108.1(4) . . ?
C75 Dy2 C64 96.0(4) . . ?
C75 Dy2 C67 82.6(4) . . ?
C75 Dy2 C68 111.5(4) . . ?
C75 Dy2 C69 119.4(4) . . ?
C75 Dy2 C70 92.0(4) . . ?
C75 Dy2 C71 70.3(4) . . ?
C75 Dy2 C74 29.8(4) . . ?
C75 Dy2 C76 29.5(4) . . ?
C75 Dy2 C77 47.9(4) . . ?
C76 Dy2 C63 121.1(4) . . ?
C76 Dy2 C64 120.5(4) . . ?
C76 Dy2 C67 94.0(4) . . ?
C76 Dy2 C68 118.6(4) . . ?
C76 Dy2 C69 109.8(4) . . ?
C76 Dy2 C70 79.5(4) . . ?
C76 Dy2 C71 70.2(4) . . ?
C76 Dy2 C74 48.5(4) . . ?
C76 Dy2 C77 29.2(4) . . ?
C77 Dy2 C74 47.3(3) . . ?
C1 N1 C2 111.9(8) . . ?
C1 N1 C4 119.4(8) . . ?
C2 N1 C4 128.7(8) . . ?
C1 N2 C3 107.0(8) . . ?
C1 N2 C13 126.2(8) . . ?
C3 N2 C13 126.8(8) . . ?
C40 N3 C41 112.6(9) . . ?
C40 N3 C43 119.2(9) . . ?
C41 N3 C43 128.1(9) . . ?
C40 N4 C52 126.3(9) . . ?
C42 N4 C40 107.1(9) . . ?
C42 N4 C52 126.3(9) . . ?
N2 C1 N1 108.6(8) . . ?
N1 C2 Dy1 140.6(7) . . ?
C3 C2 Dy1 118.8(7) . . ?
C3 C2 N1 100.3(8) . . ?
C2 C3 N2 112.1(9) . . ?
C5 C4 N1 118.1(9) . . ?
C5 C4 C9 124.2(9) . . ?
C9 C4 N1 117.6(9) . . ?
C4 C5 C6 116.6(10) . . ?
C4 C5 C10 123.0(10) . . ?
C6 C5 C10 120.4(10) . . ?
C5 C6 C7 122.5(11) . . ?
C6 C7 C11 119.8(13) . . ?
C8 C7 C6 119.1(10) . . ?
C8 C7 C11 121.0(12) . . ?
C7 C8 C9 121.3(11) . . ?
C4 C9 C8 116.3(11) . . ?
C4 C9 C12 121.7(11) . . ?
C8 C9 C12 122.0(10) . . ?
C14 C13 N2 117.9(9) . . ?
C18 C13 N2 118.3(10) . . ?
C18 C13 C14 123.8(9) . . ?
C13 C14 C19 122.7(10) . . ?
C15 C14 C13 116.6(10) . . ?
C15 C14 C19 120.6(10) . . ?
C16 C15 C14 122.4(11) . . ?
C15 C16 C17 119.0(10) . . ?
C15 C16 C20 121.5(11) . . ?
C17 C16 C20 119.5(11) . . ?
C16 C17 C18 121.0(10) . . ?
C13 C18 C17 117.0(10) . . ?
C13 C18 C21 121.6(10) . . ?
C17 C18 C21 121.3(10) . . ?
C23 C22 Dy1 73.6(7) . . ?
C23 C22 C26 106.8(11) . . ?
C23 C22 C27 125.1(13) . . ?
C26 C22 Dy1 74.8(7) . . ?
C26 C22 C27 127.9(13) . . ?
C27 C22 Dy1 120.2(9) . . ?
C22 C23 Dy1 77.4(7) . . ?
C22 C23 C24 110.5(11) . . ?
C24 C23 Dy1 73.8(7) . . ?
C23 C24 Dy1 76.5(7) . . ?
C23 C24 C25 106.6(12) . . ?
C25 C24 Dy1 75.9(6) . . ?
C24 C25 Dy1 73.8(6) . . ?
C26 C25 Dy1 76.7(6) . . ?
C26 C25 C24 107.0(11) . . ?
C22 C26 Dy1 76.1(7) . . ?
C22 C26 C25 109.0(11) . . ?
C25 C26 Dy1 73.6(6) . . ?
C32 C28 Dy1 76.4(6) . . ?
C32 C28 C29 108.0 . . ?
C29 C28 Dy1 70.0(6) . . ?
C33 C28 Dy1 113.5(13) . . ?
C33 C28 C32 139.7(15) . . ?
C33 C28 C29 112.1(15) . . ?
C28 C32 Dy1 75.1(6) . . ?
C31 C32 Dy1 70.6(6) . . ?
C31 C32 C28 108.0 . . ?
C32 C31 Dy1 80.5(6) . . ?
C32 C31 C30 108.0 . . ?
C30 C31 Dy1 71.0(6) . . ?
C31 C30 Dy1 78.7(6) . . ?
C29 C30 Dy1 77.6(6) . . ?
C29 C30 C31 108.0 . . ?
C28 C29 Dy1 80.8(6) . . ?
C30 C29 Dy1 72.0(6) . . ?
C30 C29 C28 108.0 . . ?
C32A C31A Dy1 80.7(14) . . ?
C30A C31A Dy1 73.8(14) . . ?
C30A C31A C32A 108.0 . . ?
C31A C32A Dy1 69.5(14) . . ?
C31A C32A C28A 108.0 . . ?
C28A C32A Dy1 78.2(13) . . ?
C32A C28A Dy1 73.1(13) . . ?
C29A C28A Dy1 71.7(13) . . ?
C29A C28A C32A 108.0 . . ?
C33A C28A Dy1 128(3) . . ?
C33A C28A C32A 124(3) . . ?
C33A C28A C29A 127(3) . . ?
C28A C29A Dy1 79.4(14) . . ?
C28A C29A C30A 108.0 . . ?
C30A C29A Dy1 69.8(14) . . ?
C31A C30A Dy1 75.4(14) . . ?
C31A C30A C29A 108.0 . . ?
C29A C30A Dy1 80.1(14) . . ?
C35 C34 Dy1 72.3(6) . . ?
C35 C34 C39 125.4(11) . . ?
C38 C34 Dy1 71.7(6) . . ?
C38 C34 C35 107.3(10) . . ?
C38 C34 C39 127.1(12) . . ?
C39 C34 Dy1 125.5(7) . . ?
C34 C35 Dy1 79.4(6) . . ?
C36 C35 Dy1 70.4(6) . . ?
C36 C35 C34 108.1(10) . . ?
C35 C36 Dy1 80.3(7) . . ?
C35 C36 C37 108.0(10) . . ?
C37 C36 Dy1 74.5(7) . . ?
C36 C37 Dy1 75.4(6) . . ?
C38 C37 Dy1 80.1(6) . . ?
C38 C37 C36 107.3(11) . . ?
C34 C38 Dy1 80.3(6) . . ?
C34 C38 C37 109.3(11) . . ?
C37 C38 Dy1 70.6(6) . . ?
N3 C40 N4 107.3(9) . . ?
N3 C41 Dy2 137.6(7) . . ?
C42 C41 Dy2 120.6(7) . . ?
C42 C41 N3 100.3(9) . . ?
N4 C42 C41 112.7(9) . . ?
C44 C43 N3 121.6(9) . . ?
C44 C43 C48 120.8(10) . . ?
C48 C43 N3 117.6(9) . . ?
C43 C44 C45 118.8(10) . . ?
C43 C44 C49 121.7(10) . . ?
C45 C44 C49 119.5(10) . . ?
C44 C45 C46 122.2(11) . . ?
C45 C46 C50 120.9(12) . . ?
C47 C46 C45 117.8(10) . . ?
C47 C46 C50 121.3(11) . . ?
C46 C47 C48 121.7(11) . . ?
C43 C48 C47 118.6(11) . . ?
C43 C48 C51 120.9(10) . . ?
C47 C48 C51 120.5(11) . . ?
C53 C52 N4 117.9(9) . . ?
C57 C52 N4 118.8(9) . . ?
C57 C52 C53 123.2(10) . . ?
C52 C53 C58 120.4(10) . . ?
C54 C53 C52 116.3(10) . . ?
C54 C53 C58 123.2(11) . . ?
C53 C54 C55 122.5(11) . . ?
C54 C55 C59 119.8(12) . . ?
C56 C55 C54 118.9(11) . . ?
C56 C55 C59 121.2(12) . . ?
C55 C56 C57 121.2(11) . . ?
C52 C57 C56 117.8(10) . . ?
C52 C57 C60 120.5(10) . . ?
C56 C57 C60 121.7(10) . . ?
C62 C61 Dy2 71.6(6) . . ?
C62 C61 C65 104.9(10) . . ?
C62 C61 C66 127.9(12) . . ?
C65 C61 Dy2 73.1(6) . . ?
C65 C61 C66 126.8(11) . . ?
C66 C61 Dy2 125.2(8) . . ?
C61 C62 Dy2 79.6(7) . . ?
C63 C62 Dy2 72.8(7) . . ?
C63 C62 C61 110.2(12) . . ?
C62 C63 Dy2 78.1(7) . . ?
C64 C63 Dy2 74.6(7) . . ?
C64 C63 C62 107.1(12) . . ?
C63 C64 Dy2 76.6(7) . . ?
C63 C64 C65 110.3(12) . . ?
C65 C64 Dy2 80.4(7) . . ?
C61 C65 Dy2 78.3(6) . . ?
C64 C65 Dy2 70.3(6) . . ?
C64 C65 C61 107.5(11) . . ?
C68 C67 Dy2 73.2(6) . . ?
C68 C67 C71 108.4(11) . . ?
C68 C67 C72 128.5(11) . . ?
C71 C67 Dy2 75.8(6) . . ?
C71 C67 C72 123.1(12) . . ?
C72 C67 Dy2 119.3(8) . . ?
C67 C68 Dy2 77.8(7) . . ?
C67 C68 C69 110.2(11) . . ?
C69 C68 Dy2 75.3(7) . . ?
C68 C69 Dy2 74.5(6) . . ?
C68 C69 C70 105.1(11) . . ?
C70 C69 Dy2 75.4(6) . . ?
C69 C70 Dy2 74.3(6) . . ?
C71 C70 Dy2 77.1(6) . . ?
C71 C70 C69 109.1(11) . . ?
C67 C71 Dy2 74.9(6) . . ?
C70 C71 Dy2 73.6(6) . . ?
C70 C71 C67 107.3(11) . . ?
C74 C73 Dy2 72.7(7) . . ?
C74 C73 C77 106.8(11) . . ?
C74 C73 C78 127.8(12) . . ?
C77 C73 Dy2 72.4(6) . . ?
C77 C73 C78 124.9(12) . . ?
C78 C73 Dy2 125.9(8) . . ?
C73 C74 Dy2 79.1(7) . . ?
C73 C74 C75 108.2(11) . . ?
C75 C74 Dy2 71.7(7) . . ?
C74 C75 Dy2 78.4(7) . . ?
C76 C75 Dy2 75.3(7) . . ?
C76 C75 C74 108.0(12) . . ?
C75 C76 Dy2 75.3(7) . . ?
C75 C76 C77 107.9(11) . . ?
C77 C76 Dy2 78.8(7) . . ?
C73 C77 Dy2 78.9(6) . . ?
C76 C77 Dy2 72.1(7) . . ?
C76 C77 C73 109.1(10) . . ?
C81 C79 C84 120.0 . . ?
C80 C81 C79 120.0 . . ?
C81 C80 C82 120.0 . . ?
C83 C82 C80 120.0 . . ?
C82 C83 C84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C80A C84A C83A 120.0 . . ?
C81A C80A C84A 120.0 . . ?
C82A C81A C80A 120.0 . . ?
C81A C82A C79A 120.0 . . ?
C83A C79A C82A 120.0 . . ?
C79A C83A C84A 120.0 . . ?
C89 C85 C86 120.0 . . ?
C88 C89 C85 120.0 . . ?
C89 C88 C90 120.0 . . ?
C87 C90 C88 120.0 . . ?
C86 C87 C90 120.0 . . ?
C87 C86 C85 120.0 . . ?
C85A C87A C90A 120.0 . . ?
C87A C85A C89A 120.0 . . ?
C85A C89A C86A 120.0 . . ?
C88A C86A C89A 120.0 . . ?
C86A C88A C90A 120.0 . . ?
C88A C90A C87A 120.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.217
_oxdiff_exptl_absorpt_empirical_full_min 0.832
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_aral305
_database_code_depnum_ccdc_archive 'CCDC 1562965'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H23 Y)'
_chemical_formula_sum            'C32 H46 Y2'
_chemical_formula_weight         608.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H23Y
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.4805(4)
_cell_length_b                   15.4640(3)
_cell_length_c                   13.0556(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2923.49(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12242
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      26.1590
_cell_measurement_theta_min      3.4750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38521
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         3.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -35.00   1.00   20.00    --  -17.77-178.00 -30.00   59
  2  ω    -89.00   7.00   1.00   20.00    --  -17.77 -37.00 -90.00   96
  3  ω     -8.00  88.00   1.00   20.00    --   18.70  77.00-120.00   96
  4  ω      5.00  88.00   1.00   20.00    --   18.70  57.00 150.00   83
  5  ω     -9.00  85.00   1.00   20.00    --   18.70  77.00  30.00   94
  6  ω      8.00  82.00   1.00   20.00    --   18.70-134.00-140.71   74
  7  ω    -50.00  16.00   1.00   20.00    --   18.70 -57.00   0.00   66
  8  ω    -46.00  37.00   1.00   20.00    --   18.70 -57.00-120.00   83
  9  ω     10.00  81.00   1.00   20.00    --   20.00-130.00  35.48   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0202720000
_diffrn_orient_matrix_UB_12      0.0338439000
_diffrn_orient_matrix_UB_13      0.0284171000
_diffrn_orient_matrix_UB_21      -0.0504155000
_diffrn_orient_matrix_UB_22      0.0137919000
_diffrn_orient_matrix_UB_23      0.0112722000
_diffrn_orient_matrix_UB_31      -0.0002526000
_diffrn_orient_matrix_UB_32      -0.0326137000
_diffrn_orient_matrix_UB_33      0.0341838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4688
_reflns_number_total             5363
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+8.9183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(2)
 0.45(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C27A-C32A = C32-C27
 1.55 with sigma of 0.02
4. Rigid bond restraints
 C28, C28, C28, C27, C27, C27, C27, C31, C31, C31, C30, C30, C30, C29, C29,
 C29, C29A, C29A, C29A, C28A, C28A, C28A, C27A, C27A, C27A, C27A, C31A, C31A,
 C31A, C30A, C30A, C30A, C32, C32, C32A, C32A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C28 \\sim C28 \\sim C28 \\sim C27 \\sim C27 \\sim C27 \\sim C27 \\sim C31 \\sim
C31 \\sim C31 \\sim C30 \\sim C30 \\sim C30 \\sim C29 \\sim C29 \\sim C29 \\sim
C29A \\sim C29A \\sim C29A \\sim C28A \\sim C28A \\sim C28A \\sim C27A \\sim
C27A \\sim C27A \\sim C27A \\sim C31A \\sim C31A \\sim C31A \\sim C30A \\sim
C30A \\sim C30A \\sim C32 \\sim C32 \\sim C32A \\sim C32A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 Y2, Y2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(Y2A)=Sof(H17C)=Sof(H17D)=Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(H28A)=
 Sof(C27A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C32A)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(Y2)=Sof(H17A)=Sof(H17B)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(C31)=Sof(H31)=
 Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C17(H17A,H17B), C17(H17C,H17D),
 C18(H18A,H18B), C19(H19A,H19B)
8.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C)
8.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C31(H31), C30(H30), C29(H29),
  C29A(H29A), C28A(H28A), C31A(H31A), C30A(H30A)
8.d Fitted pentagon refined as free rotating group:
 C28(C27,C31,C30,C29), C29A(C28A,C27A,C31A,C30A)
8.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C32(H32A,H32B,
 H32C), C32A(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.61804(5) -0.02870(4) 0.00780(6) 0.0379(2) Uani 1 1 d . . . . .
C1 C 0.4691(6) -0.1144(4) 0.0323(5) 0.0355(18) Uani 1 1 d . . . . .
H1A H 0.4514 -0.1231 0.1048 0.043 Uiso 1 1 calc R . . . .
H1B H 0.4164 -0.0929 -0.0088 0.043 Uiso 1 1 calc R . . . .
C2 C 0.5204(7) -0.1915(5) -0.0158(6) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.5012 -0.1970 -0.0883 0.055 Uiso 1 1 calc R . . . .
H2B H 0.5875 -0.1794 -0.0148 0.055 Uiso 1 1 calc R . . . .
C3 C 0.5026(7) -0.2766(5) 0.0383(7) 0.048(2) Uani 1 1 d . . . . .
H3A H 0.4352 -0.2868 0.0413 0.057 Uiso 1 1 calc R . . . .
H3B H 0.5256 -0.2724 0.1095 0.057 Uiso 1 1 calc R . . . .
C4 C 0.5494(8) -0.3548(5) -0.0149(8) 0.069(3) Uani 1 1 d . . . . .
H4A H 0.5355 -0.4078 0.0233 0.104 Uiso 1 1 calc R . . . .
H4B H 0.5259 -0.3602 -0.0850 0.104 Uiso 1 1 calc R . . . .
H4C H 0.6164 -0.3459 -0.0168 0.104 Uiso 1 1 calc R . . . .
C5 C 0.7309(8) -0.1092(7) 0.1372(8) 0.057(3) Uani 1 1 d . . . . .
C6 C 0.6482(8) -0.0973(9) 0.1918(8) 0.067(4) Uani 1 1 d . . . . .
H6 H 0.6068 -0.1413 0.2137 0.080 Uiso 1 1 calc R . . . .
C7 C 0.6384(10) -0.0069(9) 0.2081(7) 0.067(3) Uani 1 1 d . . . . .
H7 H 0.5887 0.0199 0.2435 0.080 Uiso 1 1 calc R . . . .
C8 C 0.7096(11) 0.0345(9) 0.1662(10) 0.075(4) Uani 1 1 d . . . . .
H8 H 0.7182 0.0954 0.1650 0.090 Uiso 1 1 calc R . . . .
C9 C 0.7674(9) -0.0248(9) 0.1257(9) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.8247 -0.0117 0.0939 0.079 Uiso 1 1 calc R . . . .
C10 C 0.7702(13) -0.1973(10) 0.1101(15) 0.122(7) Uani 1 1 d . . . . .
H10A H 0.8280 -0.1899 0.0721 0.183 Uiso 1 1 calc R . . . .
H10B H 0.7822 -0.2299 0.1731 0.183 Uiso 1 1 calc R . . . .
H10C H 0.7257 -0.2289 0.0678 0.183 Uiso 1 1 calc R . . . .
C11 C 0.6989(12) -0.0970(9) -0.1607(10) 0.077(5) Uani 1 1 d . . . . .
C12 C 0.7597(10) -0.0350(9) -0.1235(9) 0.072(4) Uani 1 1 d . . . . .
H12 H 0.8193 -0.0470 -0.0965 0.087 Uiso 1 1 calc R . . . .
C13 C 0.7213(12) 0.0461(9) -0.1314(8) 0.080(5) Uani 1 1 d . . . . .
H13 H 0.7488 0.0986 -0.1091 0.096 Uiso 1 1 calc R . . . .
C14 C 0.6352(12) 0.0375(9) -0.1777(7) 0.085(4) Uani 1 1 d . . . . .
H14 H 0.5939 0.0830 -0.1950 0.102 Uiso 1 1 calc R . . . .
C15 C 0.6207(12) -0.0528(9) -0.1944(7) 0.078(4) Uani 1 1 d . . . . .
H15 H 0.5670 -0.0783 -0.2233 0.093 Uiso 1 1 calc R . . . .
C16 C 0.7236(12) -0.1941(10) -0.1708(14) 0.117(7) Uani 1 1 d . . . . .
H16A H 0.6817 -0.2284 -0.1281 0.175 Uiso 1 1 calc GR . . . .
H16B H 0.7874 -0.2032 -0.1482 0.175 Uiso 1 1 calc GR . . . .
H16C H 0.7175 -0.2119 -0.2425 0.175 Uiso 1 1 calc GR . . . .
Y2 Y 0.4394(3) 0.3849(4) 0.4884(5) 0.0395(10) Uani 0.383(12) 1 d . U P A 1
Y2A Y 0.4719(5) 0.4011(2) 0.4818(2) 0.0492(11) Uani 0.617(12) 1 d . U P A 2
C17 C 0.3839(9) 0.5437(8) 0.4988(12) 0.094(4) Uani 1 1 d . . . . .
H17A H 0.3863 0.5690 0.5685 0.112 Uiso 0.383(12) 1 calc R . P A 1
H17B H 0.4123 0.5826 0.4476 0.112 Uiso 0.383(12) 1 calc R . P A 1
H17C H 0.3847 0.5663 0.5698 0.112 Uiso 0.617(12) 1 calc R . P A 2
H17D H 0.4066 0.5884 0.4508 0.112 Uiso 0.617(12) 1 calc R . P A 2
C18 C 0.2989(12) 0.5122(9) 0.4713(13) 0.111(6) Uani 1 1 d . . . . .
H18A H 0.2980 0.4499 0.4892 0.133 Uiso 1 1 calc R . . A .
H18B H 0.2947 0.5159 0.3958 0.133 Uiso 1 1 calc R . . A .
C19 C 0.2108(11) 0.5524(10) 0.515(2) 0.145(8) Uani 1 1 d . . . . .
H19A H 0.2147 0.5528 0.5907 0.174 Uiso 1 1 calc R . . . .
H19B H 0.2063 0.6132 0.4917 0.174 Uiso 1 1 calc R . . . .
C20 C 0.1289(12) 0.5072(11) 0.4848(13) 0.125(6) Uani 1 1 d . . . . .
H20A H 0.1029 0.5344 0.4235 0.188 Uiso 1 1 calc GR . . . .
H20B H 0.0836 0.5093 0.5405 0.188 Uiso 1 1 calc GR . . . .
H20C H 0.1443 0.4468 0.4698 0.188 Uiso 1 1 calc GR . . . .
C21 C 0.5049(9) 0.2821(7) 0.3405(7) 0.056(3) Uani 1 1 d . . . . .
C22 C 0.5239(9) 0.3657(9) 0.2958(8) 0.077(4) Uani 1 1 d . . . . .
H22 H 0.5822 0.3904 0.2800 0.093 Uiso 1 1 calc R . . A .
C23 C 0.4375(8) 0.4011(9) 0.2814(8) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.4254 0.4562 0.2523 0.078 Uiso 1 1 calc R . . A .
C24 C 0.3710(11) 0.3435(10) 0.3161(9) 0.081(4) Uani 1 1 d . . . . .
H24 H 0.3062 0.3532 0.3151 0.097 Uiso 1 1 calc R . . A .
C25 C 0.4118(12) 0.2738(11) 0.3502(10) 0.092(5) Uani 1 1 d . . . . .
H25 H 0.3810 0.2248 0.3777 0.110 Uiso 1 1 calc R . . A .
C26 C 0.5797(13) 0.2146(12) 0.3638(14) 0.122(6) Uani 1 1 d . . . . .
H26A H 0.6287 0.2413 0.4049 0.184 Uiso 1 1 calc GR . . . .
H26B H 0.6059 0.1931 0.2995 0.184 Uiso 1 1 calc GR . . . .
H26C H 0.5525 0.1664 0.4020 0.184 Uiso 1 1 calc GR . . . .
C28 C 0.431(2) 0.2510(15) 0.5958(19) 0.087(4) Uani 0.383(12) 1 d . U P A 1
H28 H 0.4488 0.1982 0.5645 0.104 Uiso 0.383(12) 1 calc R . P A 1
C27 C 0.4872(16) 0.3045(19) 0.658(2) 0.089(3) Uani 0.383(12) 1 d DG U P A 1
C31 C 0.434(2) 0.3768(15) 0.6895(19) 0.089(4) Uani 0.383(12) 1 d G U P A 1
H31 H 0.4544 0.4229 0.7317 0.107 Uiso 0.383(12) 1 calc R . P A 1
C30 C 0.3442(18) 0.3680(14) 0.6465(17) 0.083(4) Uani 0.383(12) 1 d G U P A 1
H30 H 0.2943 0.4073 0.6549 0.100 Uiso 0.383(12) 1 calc R . P A 1
C29 C 0.3423(17) 0.2903(15) 0.5886(16) 0.079(4) Uani 0.383(12) 1 d G U P A 1
H29 H 0.2909 0.2684 0.5516 0.095 Uiso 0.383(12) 1 calc R . P A 1
C29A C 0.3788(11) 0.3154(11) 0.6327(13) 0.092(3) Uani 0.617(12) 1 d . U P A 2
H29A H 0.3145 0.3079 0.6215 0.111 Uiso 0.617(12) 1 calc R . P A 2
C28A C 0.4495(15) 0.2567(9) 0.6037(12) 0.089(3) Uani 0.617(12) 1 d G U P A 2
H28A H 0.4408 0.2030 0.5696 0.107 Uiso 0.617(12) 1 calc R . P A 2
C27A C 0.5356(12) 0.2923(11) 0.6346(12) 0.090(3) Uani 0.617(12) 1 d DG U P A 2
C31A C 0.5180(13) 0.3730(10) 0.6827(10) 0.089(3) Uani 0.617(12) 1 d G U P A 2
H31A H 0.5631 0.4108 0.7107 0.107 Uiso 0.617(12) 1 calc R . P A 2
C30A C 0.4211(13) 0.3873(9) 0.6815(12) 0.089(3) Uani 0.617(12) 1 d G U P A 2
H30A H 0.3901 0.4363 0.7086 0.107 Uiso 0.617(12) 1 calc R . P A 2
C32 C 0.587(2) 0.282(2) 0.685(3) 0.101(6) Uani 0.383(12) 1 d D U P A 1
H32A H 0.6078 0.2331 0.6429 0.151 Uiso 0.383(12) 1 calc GR . P A 1
H32B H 0.5914 0.2663 0.7576 0.151 Uiso 0.383(12) 1 calc GR . P A 1
H32C H 0.6270 0.3321 0.6715 0.151 Uiso 0.383(12) 1 calc GR . P A 1
C32A C 0.6253(19) 0.2429(18) 0.618(2) 0.123(6) Uani 0.617(12) 1 d D U P A 2
H32D H 0.6126 0.1895 0.5801 0.184 Uiso 0.617(12) 1 calc GR . P A 2
H32E H 0.6527 0.2286 0.6845 0.184 Uiso 0.617(12) 1 calc GR . P A 2
H32F H 0.6684 0.2789 0.5788 0.184 Uiso 0.617(12) 1 calc GR . P A 2


_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
Y1 C1 2.551(8) . ?
Y1 C2 2.903(8) . ?
Y1 C5 2.659(11) . ?
Y1 C6 2.663(9) . ?
Y1 C7 2.654(9) . ?
Y1 C8 2.643(11) . ?
Y1 C9 2.655(12) . ?
Y1 C11 2.706(10) . ?
Y1 C12 2.675(10) . ?
Y1 C13 2.622(10) . ?
Y1 C14 2.642(10) . ?
Y1 C15 2.666(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.538(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.551(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.406(16) . ?
C5 C9 1.416(18) . ?
C5 C10 1.517(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.331(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.350(18) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.390(18) . ?
C11 C15 1.39(2) . ?
C11 C16 1.55(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.430(17) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Y2 C17 2.587(13) . ?
Y2 C18 2.839(15) . ?
Y2 C21 2.675(10) . ?
Y2 C22 2.812(11) . ?
Y2 C23 2.714(12) . ?
Y2 C24 2.540(13) . ?
Y2 C25 2.523(13) . ?
Y2 C28 2.50(3) . ?
Y2 C27 2.63(3) . ?
Y2 C31 2.63(3) . ?
Y2 C30 2.50(2) . ?
Y2 C29 2.41(3) . ?
Y2A C17 2.556(11) . ?
Y2A C18 3.040(15) . ?
Y2A C21 2.650(9) . ?
Y2A C22 2.601(10) . ?
Y2A C23 2.663(10) . ?
Y2A C24 2.758(14) . ?
Y2A C25 2.754(14) . ?
Y2A C29A 2.731(18) . ?
Y2A C28A 2.762(18) . ?
Y2A C27A 2.768(17) . ?
Y2A C31A 2.741(14) . ?
Y2A C30A 2.718(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.371(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.531(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.43(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.445(17) . ?
C21 C25 1.360(18) . ?
C21 C26 1.535(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.31(2) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.4200 . ?
C28 C29 1.4200 . ?
C27 C31 1.4200 . ?
C27 C32 1.53(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.4200 . ?
C30 H30 0.9500 . ?
C30 C29 1.4200 . ?
C29 H29 0.9500 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.4200 . ?
C29A C30A 1.4200 . ?
C28A H28A 0.9500 . ?
C28A C27A 1.4200 . ?
C27A C31A 1.4200 . ?
C27A C32A 1.52(2) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.4200 . ?
C30A H30A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Y1 C2 31.9(2) . . ?
C1 Y1 C5 101.3(3) . . ?
C1 Y1 C6 79.5(3) . . ?
C1 Y1 C7 92.1(4) . . ?
C1 Y1 C8 121.2(4) . . ?
C1 Y1 C9 128.9(3) . . ?
C1 Y1 C11 105.4(3) . . ?
C1 Y1 C12 135.2(3) . . ?
C1 Y1 C13 143.0(4) . . ?
C1 Y1 C14 113.3(4) . . ?
C1 Y1 C15 93.7(3) . . ?
C5 Y1 C2 87.8(3) . . ?
C5 Y1 C6 30.6(3) . . ?
C5 Y1 C11 93.9(5) . . ?
C5 Y1 C12 85.3(4) . . ?
C5 Y1 C15 123.7(5) . . ?
C6 Y1 C2 80.2(3) . . ?
C6 Y1 C11 120.5(5) . . ?
C6 Y1 C12 116.0(4) . . ?
C6 Y1 C15 146.7(5) . . ?
C7 Y1 C2 105.6(4) . . ?
C7 Y1 C5 50.6(3) . . ?
C7 Y1 C6 31.0(4) . . ?
C7 Y1 C9 48.3(4) . . ?
C7 Y1 C11 143.4(5) . . ?
C7 Y1 C12 123.4(4) . . ?
C7 Y1 C15 172.8(5) . . ?
C8 Y1 C2 130.4(4) . . ?
C8 Y1 C5 50.8(4) . . ?
C8 Y1 C6 50.1(4) . . ?
C8 Y1 C7 29.1(4) . . ?
C8 Y1 C9 29.5(4) . . ?
C8 Y1 C11 124.3(5) . . ?
C8 Y1 C12 97.5(5) . . ?
C8 Y1 C15 145.0(5) . . ?
C9 Y1 C2 118.5(3) . . ?
C9 Y1 C5 30.9(4) . . ?
C9 Y1 C6 49.6(3) . . ?
C9 Y1 C11 97.3(5) . . ?
C9 Y1 C12 75.4(4) . . ?
C9 Y1 C15 124.4(5) . . ?
C11 Y1 C2 77.6(3) . . ?
C12 Y1 C2 105.9(3) . . ?
C12 Y1 C11 29.9(4) . . ?
C13 Y1 C2 125.9(3) . . ?
C13 Y1 C5 107.2(5) . . ?
C13 Y1 C6 135.0(4) . . ?
C13 Y1 C7 124.3(5) . . ?
C13 Y1 C8 95.3(4) . . ?
C13 Y1 C9 85.8(5) . . ?
C13 Y1 C11 50.4(4) . . ?
C13 Y1 C12 30.1(4) . . ?
C13 Y1 C14 30.7(4) . . ?
C13 Y1 C15 50.8(4) . . ?
C14 Y1 C2 106.5(3) . . ?
C14 Y1 C5 134.9(5) . . ?
C14 Y1 C6 165.1(5) . . ?
C14 Y1 C7 147.6(5) . . ?
C14 Y1 C8 121.8(5) . . ?
C14 Y1 C9 116.5(4) . . ?
C14 Y1 C11 50.6(5) . . ?
C14 Y1 C12 49.8(5) . . ?
C14 Y1 C15 31.2(4) . . ?
C15 Y1 C2 77.3(3) . . ?
C15 Y1 C11 30.1(4) . . ?
C15 Y1 C12 49.4(5) . . ?
Y1 C1 H1A 114.2 . . ?
Y1 C1 H1B 114.2 . . ?
H1A C1 H1B 111.4 . . ?
C2 C1 Y1 86.7(5) . . ?
C2 C1 H1A 114.2 . . ?
C2 C1 H1B 114.2 . . ?
Y1 C2 H2A 108.2 . . ?
Y1 C2 H2B 50.0 . . ?
C1 C2 Y1 61.3(4) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 Y1 141.8(6) . . ?
C3 C2 C1 113.6(7) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 C4 113.2(7) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Y1 74.8(6) . . ?
C6 C5 C9 104.5(10) . . ?
C6 C5 C10 123.7(13) . . ?
C9 C5 Y1 74.4(7) . . ?
C9 C5 C10 131.5(12) . . ?
C10 C5 Y1 120.2(10) . . ?
Y1 C6 H6 116.9 . . ?
C5 C6 Y1 74.6(6) . . ?
C5 C6 H6 126.6 . . ?
C5 C6 C7 106.9(11) . . ?
C7 C6 Y1 74.2(6) . . ?
C7 C6 H6 126.6 . . ?
Y1 C7 H7 116.8 . . ?
C6 C7 Y1 74.8(6) . . ?
C6 C7 H7 125.3 . . ?
C8 C7 Y1 75.0(7) . . ?
C8 C7 C6 109.5(11) . . ?
C8 C7 H7 125.3 . . ?
Y1 C8 H8 114.8 . . ?
C7 C8 Y1 75.9(7) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.4(11) . . ?
C9 C8 Y1 75.7(7) . . ?
C9 C8 H8 125.8 . . ?
Y1 C9 H9 117.6 . . ?
C5 C9 Y1 74.7(7) . . ?
C5 C9 H9 124.7 . . ?
C8 C9 Y1 74.8(7) . . ?
C8 C9 C5 110.7(12) . . ?
C8 C9 H9 124.7 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Y1 73.8(6) . . ?
C12 C11 C15 106.7(13) . . ?
C12 C11 C16 123.4(17) . . ?
C15 C11 Y1 73.4(6) . . ?
C15 C11 C16 129.5(14) . . ?
C16 C11 Y1 123.2(9) . . ?
Y1 C12 H12 117.8 . . ?
C11 C12 Y1 76.3(6) . . ?
C11 C12 H12 124.9 . . ?
C13 C12 Y1 72.8(6) . . ?
C13 C12 C11 110.3(15) . . ?
C13 C12 H12 124.9 . . ?
Y1 C13 H13 113.8 . . ?
C12 C13 Y1 77.1(6) . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 107.9(12) . . ?
C14 C13 Y1 75.4(6) . . ?
C14 C13 H13 126.0 . . ?
Y1 C14 H14 116.5 . . ?
C13 C14 Y1 73.9(6) . . ?
C13 C14 H14 126.6 . . ?
C13 C14 C15 106.8(15) . . ?
C15 C14 Y1 75.3(6) . . ?
C15 C14 H14 126.6 . . ?
Y1 C15 H15 116.2 . . ?
C11 C15 Y1 76.6(6) . . ?
C11 C15 C14 108.2(13) . . ?
C11 C15 H15 125.9 . . ?
C14 C15 Y1 73.4(5) . . ?
C14 C15 H15 125.9 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 Y2 C18 28.8(4) . . ?
C17 Y2 C21 135.4(5) . . ?
C17 Y2 C22 106.4(5) . . ?
C17 Y2 C23 87.8(5) . . ?
C17 Y2 C27 119.0(7) . . ?
C17 Y2 C31 89.0(6) . . ?
C21 Y2 C18 127.5(5) . . ?
C21 Y2 C22 30.4(4) . . ?
C21 Y2 C23 48.7(3) . . ?
C22 Y2 C18 108.4(5) . . ?
C23 Y2 C18 81.4(4) . . ?
C23 Y2 C22 28.8(4) . . ?
C24 Y2 C17 99.5(6) . . ?
C24 Y2 C18 80.0(5) . . ?
C24 Y2 C21 49.4(4) . . ?
C24 Y2 C22 49.5(4) . . ?
C24 Y2 C23 30.4(4) . . ?
C24 Y2 C27 136.8(8) . . ?
C24 Y2 C31 149.3(7) . . ?
C25 Y2 C17 129.4(6) . . ?
C25 Y2 C18 107.6(6) . . ?
C25 Y2 C21 30.1(4) . . ?
C25 Y2 C22 50.0(4) . . ?
C25 Y2 C23 49.4(5) . . ?
C25 Y2 C24 29.9(5) . . ?
C25 Y2 C27 108.8(8) . . ?
C25 Y2 C31 132.6(7) . . ?
C28 Y2 C17 137.7(6) . . ?
C28 Y2 C18 125.5(7) . . ?
C28 Y2 C21 86.0(5) . . ?
C28 Y2 C22 115.8(6) . . ?
C28 Y2 C23 129.3(6) . . ?
C28 Y2 C24 105.5(7) . . ?
C28 Y2 C25 80.2(6) . . ?
C28 Y2 C27 32.0(3) . . ?
C28 Y2 C31 53.1(4) . . ?
C27 Y2 C18 125.6(6) . . ?
C27 Y2 C21 103.5(6) . . ?
C27 Y2 C22 126.0(7) . . ?
C27 Y2 C23 152.1(6) . . ?
C31 Y2 C18 95.1(7) . . ?
C31 Y2 C21 134.7(6) . . ?
C31 Y2 C22 154.3(7) . . ?
C31 Y2 C23 176.5(7) . . ?
C31 Y2 C27 31.3(3) . . ?
C30 Y2 C17 83.3(6) . . ?
C30 Y2 C18 75.0(5) . . ?
C30 Y2 C21 136.9(6) . . ?
C30 Y2 C22 165.6(7) . . ?
C30 Y2 C23 145.8(6) . . ?
C30 Y2 C24 119.4(7) . . ?
C30 Y2 C25 115.6(7) . . ?
C30 Y2 C28 54.7(4) . . ?
C30 Y2 C27 53.1(4) . . ?
C30 Y2 C31 32.0(3) . . ?
C29 Y2 C17 111.4(7) . . ?
C29 Y2 C18 92.6(6) . . ?
C29 Y2 C21 103.7(6) . . ?
C29 Y2 C22 132.4(6) . . ?
C29 Y2 C23 126.1(5) . . ?
C29 Y2 C24 95.7(6) . . ?
C29 Y2 C25 83.2(6) . . ?
C29 Y2 C28 33.5(4) . . ?
C29 Y2 C27 53.9(4) . . ?
C29 Y2 C31 54.0(4) . . ?
C29 Y2 C30 33.6(3) . . ?
C17 Y2A C18 26.6(4) . . ?
C17 Y2A C21 138.6(4) . . ?
C17 Y2A C22 114.1(5) . . ?
C17 Y2A C23 89.6(5) . . ?
C17 Y2A C24 94.8(5) . . ?
C17 Y2A C25 120.9(6) . . ?
C17 Y2A C29A 96.3(5) . . ?
C17 Y2A C28A 126.1(5) . . ?
C17 Y2A C27A 128.9(5) . . ?
C17 Y2A C31A 100.1(5) . . ?
C17 Y2A C30A 81.3(4) . . ?
C21 Y2A C18 120.7(5) . . ?
C21 Y2A C23 49.4(3) . . ?
C21 Y2A C24 47.5(4) . . ?
C21 Y2A C25 29.1(4) . . ?
C21 Y2A C29A 104.7(5) . . ?
C21 Y2A C28A 82.0(4) . . ?
C21 Y2A C27A 91.1(4) . . ?
C21 Y2A C31A 120.8(4) . . ?
C21 Y2A C30A 131.4(4) . . ?
C22 Y2A C18 108.4(5) . . ?
C22 Y2A C21 31.9(4) . . ?
C22 Y2A C23 30.3(4) . . ?
C22 Y2A C24 49.7(4) . . ?
C22 Y2A C25 50.1(4) . . ?
C22 Y2A C29A 135.6(5) . . ?
C22 Y2A C28A 113.7(4) . . ?
C22 Y2A C27A 116.6(4) . . ?
C22 Y2A C31A 142.1(5) . . ?
C22 Y2A C30A 163.2(4) . . ?
C23 Y2A C18 78.6(4) . . ?
C23 Y2A C24 29.6(4) . . ?
C23 Y2A C25 47.8(4) . . ?
C23 Y2A C29A 128.1(5) . . ?
C23 Y2A C28A 123.0(4) . . ?
C23 Y2A C27A 140.4(4) . . ?
C23 Y2A C31A 170.2(4) . . ?
C23 Y2A C30A 153.1(5) . . ?
C24 Y2A C18 73.2(5) . . ?
C24 Y2A C28A 97.4(5) . . ?
C24 Y2A C27A 123.0(5) . . ?
C25 Y2A C18 96.6(6) . . ?
C25 Y2A C24 27.4(4) . . ?
C25 Y2A C28A 75.2(4) . . ?
C25 Y2A C27A 96.9(5) . . ?
C29A Y2A C18 84.3(5) . . ?
C29A Y2A C24 98.5(5) . . ?
C29A Y2A C25 87.0(5) . . ?
C29A Y2A C28A 29.96(17) . . ?
C29A Y2A C27A 49.4(2) . . ?
C29A Y2A C31A 49.65(19) . . ?
C28A Y2A C18 112.7(5) . . ?
C28A Y2A C27A 29.76(17) . . ?
C27A Y2A C18 130.6(4) . . ?
C31A Y2A C18 109.5(5) . . ?
C31A Y2A C24 145.9(5) . . ?
C31A Y2A C25 124.1(5) . . ?
C31A Y2A C28A 49.4(2) . . ?
C31A Y2A C27A 29.87(15) . . ?
C30A Y2A C18 82.2(4) . . ?
C30A Y2A C24 125.7(6) . . ?
C30A Y2A C25 117.2(5) . . ?
C30A Y2A C29A 30.21(17) . . ?
C30A Y2A C28A 49.6(2) . . ?
C30A Y2A C27A 49.51(18) . . ?
C30A Y2A C31A 30.15(14) . . ?
Y2 C17 H17A 114.3 . . ?
Y2 C17 H17B 114.3 . . ?
Y2A C17 H17C 112.4 . . ?
Y2A C17 H17D 112.4 . . ?
H17A C17 H17B 111.5 . . ?
H17C C17 H17D 110.0 . . ?
C18 C17 Y2 85.9(9) . . ?
C18 C17 Y2A 96.8(9) . . ?
C18 C17 H17A 114.3 . . ?
C18 C17 H17B 114.3 . . ?
C18 C17 H17C 112.4 . . ?
C18 C17 H17D 112.4 . . ?
Y2 C18 H18A 47.0 . . ?
Y2 C18 H18B 99.4 . . ?
C17 C18 Y2 65.4(8) . . ?
C17 C18 Y2A 56.6(7) . . ?
C17 C18 H18A 107.2 . . ?
C17 C18 H18B 107.2 . . ?
C17 C18 C19 120.4(15) . . ?
H18A C18 H18B 106.9 . . ?
C19 C18 Y2 148.3(12) . . ?
C19 C18 Y2A 154.2(13) . . ?
C19 C18 H18A 107.2 . . ?
C19 C18 H18B 107.2 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.9(17) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Y2 80.0(6) . . ?
C22 C21 Y2A 72.2(5) . . ?
C22 C21 C26 123.6(13) . . ?
C25 C21 Y2 68.7(7) . . ?
C25 C21 Y2A 79.7(8) . . ?
C25 C21 C22 108.1(12) . . ?
C25 C21 C26 128.2(15) . . ?
C26 C21 Y2 120.7(8) . . ?
C26 C21 Y2A 117.5(8) . . ?
Y2 C22 H22 122.5 . . ?
C21 C22 Y2 69.6(6) . . ?
C21 C22 Y2A 75.9(6) . . ?
C21 C22 H22 128.1 . . ?
C23 C22 Y2 71.7(6) . . ?
C23 C22 Y2A 77.3(6) . . ?
C23 C22 C21 103.8(11) . . ?
C23 C22 H22 128.1 . . ?
Y2 C23 H23 118.9 . . ?
C22 C23 Y2 79.5(6) . . ?
C22 C23 Y2A 72.3(6) . . ?
C22 C23 H23 125.4 . . ?
C22 C23 C24 109.3(13) . . ?
C24 C23 Y2 67.9(7) . . ?
C24 C23 Y2A 79.0(7) . . ?
C24 C23 H23 125.4 . . ?
Y2 C24 H24 110.9 . . ?
C23 C24 Y2 81.8(8) . . ?
C23 C24 Y2A 71.4(7) . . ?
C23 C24 H24 125.5 . . ?
C25 C24 Y2 74.3(8) . . ?
C25 C24 Y2A 76.1(8) . . ?
C25 C24 C23 109.1(14) . . ?
C25 C24 H24 125.5 . . ?
Y2 C25 H25 110.3 . . ?
C21 C25 Y2 81.1(7) . . ?
C21 C25 Y2A 71.2(7) . . ?
C21 C25 H25 125.1 . . ?
C24 C25 Y2 75.8(9) . . ?
C24 C25 Y2A 76.5(8) . . ?
C24 C25 C21 109.8(13) . . ?
C24 C25 H25 125.1 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Y2 C28 H28 117.1 . . ?
C27 C28 Y2 79.1(10) . . ?
C27 C28 H28 126.0 . . ?
C29 C28 Y2 69.8(9) . . ?
C29 C28 H28 126.0 . . ?
C29 C28 C27 108.0 . . ?
C28 C27 Y2 69.0(10) . . ?
C28 C27 C32 123(2) . . ?
C31 C27 Y2 74.2(10) . . ?
C31 C27 C28 108.0 . . ?
C31 C27 C32 129(2) . . ?
C32 C27 Y2 123(2) . . ?
Y2 C31 H31 122.3 . . ?
C27 C31 Y2 74.5(10) . . ?
C27 C31 H31 126.0 . . ?
C30 C31 Y2 68.8(9) . . ?
C30 C31 C27 108.0 . . ?
C30 C31 H31 126.0 . . ?
Y2 C30 H30 116.7 . . ?
C31 C30 Y2 79.2(10) . . ?
C31 C30 H30 126.0 . . ?
C31 C30 C29 108.0 . . ?
C29 C30 Y2 70.1(11) . . ?
C29 C30 H30 126.0 . . ?
Y2 C29 H29 113.4 . . ?
C28 C29 Y2 76.7(10) . . ?
C28 C29 C30 108.0 . . ?
C28 C29 H29 126.0 . . ?
C30 C29 Y2 76.3(11) . . ?
C30 C29 H29 126.0 . . ?
Y2A C29A H29A 115.6 . . ?
C28A C29A Y2A 76.2(7) . . ?
C28A C29A H29A 126.0 . . ?
C28A C29A C30A 108.0 . . ?
C30A C29A Y2A 74.4(6) . . ?
C30A C29A H29A 126.0 . . ?
Y2A C28A H28A 116.9 . . ?
C29A C28A Y2A 73.8(7) . . ?
C29A C28A H28A 126.0 . . ?
C29A C28A C27A 108.0 . . ?
C27A C28A Y2A 75.4(6) . . ?
C27A C28A H28A 126.0 . . ?
C28A C27A Y2A 74.9(6) . . ?
C28A C27A C32A 120.9(18) . . ?
C31A C27A Y2A 74.0(6) . . ?
C31A C27A C28A 108.0 . . ?
C31A C27A C32A 131.0(18) . . ?
C32A C27A Y2A 119.1(13) . . ?
Y2A C31A H31A 116.0 . . ?
C27A C31A Y2A 76.1(6) . . ?
C27A C31A H31A 126.0 . . ?
C30A C31A Y2A 74.0(7) . . ?
C30A C31A C27A 108.0 . . ?
C30A C31A H31A 126.0 . . ?
Y2A C30A H30A 115.0 . . ?
C29A C30A Y2A 75.4(6) . . ?
C29A C30A H30A 126.0 . . ?
C31A C30A Y2A 75.8(6) . . ?
C31A C30A C29A 108.0 . . ?
C31A C30A H30A 126.0 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27A C32A H32D 109.5 . . ?
C27A C32A H32E 109.5 . . ?
C27A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 C1 C2 C3 137.6(7) . . . . ?
Y1 C2 C3 C4 -110.7(10) . . . . ?
Y1 C5 C6 C7 -67.7(7) . . . . ?
Y1 C5 C9 C8 66.8(9) . . . . ?
Y1 C6 C7 C8 -67.7(8) . . . . ?
Y1 C7 C8 C9 -69.4(9) . . . . ?
Y1 C8 C9 C5 -66.7(9) . . . . ?
Y1 C11 C12 C13 -65.5(7) . . . . ?
Y1 C11 C15 C14 67.2(7) . . . . ?
Y1 C12 C13 C14 -69.8(7) . . . . ?
Y1 C13 C14 C15 -68.7(7) . . . . ?
Y1 C14 C15 C11 -69.4(8) . . . . ?
C1 C2 C3 C4 176.2(8) . . . . ?
C5 C6 C7 Y1 68.0(8) . . . . ?
C5 C6 C7 C8 0.3(13) . . . . ?
C6 C5 C9 Y1 -69.3(7) . . . . ?
C6 C5 C9 C8 -2.5(13) . . . . ?
C6 C7 C8 Y1 67.5(8) . . . . ?
C6 C7 C8 C9 -1.9(14) . . . . ?
C7 C8 C9 Y1 69.5(9) . . . . ?
C7 C8 C9 C5 2.8(14) . . . . ?
C9 C5 C6 Y1 69.0(8) . . . . ?
C9 C5 C6 C7 1.3(12) . . . . ?
C10 C5 C6 Y1 -116.4(13) . . . . ?
C10 C5 C6 C7 175.9(13) . . . . ?
C10 C5 C9 Y1 116.7(15) . . . . ?
C10 C5 C9 C8 -176.5(15) . . . . ?
C11 C12 C13 Y1 67.7(8) . . . . ?
C11 C12 C13 C14 -2.0(12) . . . . ?
C12 C11 C15 Y1 -66.8(7) . . . . ?
C12 C11 C15 C14 0.4(12) . . . . ?
C12 C13 C14 Y1 70.9(7) . . . . ?
C12 C13 C14 C15 2.2(12) . . . . ?
C13 C14 C15 Y1 67.7(7) . . . . ?
C13 C14 C15 C11 -1.7(12) . . . . ?
C15 C11 C12 Y1 66.5(7) . . . . ?
C15 C11 C12 C13 1.0(12) . . . . ?
C16 C11 C12 Y1 -119.4(12) . . . . ?
C16 C11 C12 C13 175.0(11) . . . . ?
C16 C11 C15 Y1 119.6(13) . . . . ?
C16 C11 C15 C14 -173.1(11) . . . . ?
Y2 C17 C18 C19 144.6(14) . . . . ?
Y2 C18 C19 C20 -84(3) . . . . ?
Y2 C21 C22 C23 -64.1(7) . . . . ?
Y2 C21 C25 C24 71.3(10) . . . . ?
Y2 C22 C23 C24 -61.9(8) . . . . ?
Y2 C23 C24 C25 -70.2(10) . . . . ?
Y2 C24 C25 C21 -74.9(9) . . . . ?
Y2 C28 C27 C31 64.4(9) . . . . ?
Y2 C28 C27 C32 -117(2) . . . . ?
Y2 C28 C29 C30 -70.6(11) . . . . ?
Y2 C27 C31 C30 61.0(9) . . . . ?
Y2 C31 C30 C29 64.7(11) . . . . ?
Y2 C30 C29 C28 70.9(10) . . . . ?
Y2A C17 C18 C19 149.7(14) . . . . ?
Y2A C18 C19 C20 -100(3) . . . . ?
Y2A C21 C22 C23 -72.9(7) . . . . ?
Y2A C21 C25 C24 67.4(10) . . . . ?
Y2A C22 C23 C24 -71.1(8) . . . . ?
Y2A C23 C24 C25 -67.4(10) . . . . ?
Y2A C24 C25 C21 -64.0(9) . . . . ?
Y2A C29A C28A C27A 68.2(6) . . . . ?
Y2A C29A C30A C31A -69.5(7) . . . . ?
Y2A C28A C27A C31A 67.2(6) . . . . ?
Y2A C28A C27A C32A -115.2(16) . . . . ?
Y2A C27A C31A C30A 67.8(6) . . . . ?
Y2A C31A C30A C29A 69.2(6) . . . . ?
C17 C18 C19 C20 -175.2(17) . . . . ?
C21 C22 C23 Y2 62.6(6) . . . . ?
C21 C22 C23 Y2A 71.8(6) . . . . ?
C21 C22 C23 C24 0.7(11) . . . . ?
C22 C21 C25 Y2 -71.2(7) . . . . ?
C22 C21 C25 Y2A -67.2(7) . . . . ?
C22 C21 C25 C24 0.1(14) . . . . ?
C22 C23 C24 Y2 69.5(8) . . . . ?
C22 C23 C24 Y2A 66.7(7) . . . . ?
C22 C23 C24 C25 -0.6(14) . . . . ?
C23 C24 C25 Y2 75.2(9) . . . . ?
C23 C24 C25 Y2A 64.3(9) . . . . ?
C23 C24 C25 C21 0.3(15) . . . . ?
C25 C21 C22 Y2 63.6(8) . . . . ?
C25 C21 C22 Y2A 72.4(8) . . . . ?
C25 C21 C22 C23 -0.5(11) . . . . ?
C26 C21 C22 Y2 -120.4(11) . . . . ?
C26 C21 C22 Y2A -111.6(11) . . . . ?
C26 C21 C22 C23 175.5(11) . . . . ?
C26 C21 C25 Y2 113.0(12) . . . . ?
C26 C21 C25 Y2A 117.0(12) . . . . ?
C26 C21 C25 C24 -175.7(12) . . . . ?
C28 C27 C31 Y2 -61.0(9) . . . . ?
C28 C27 C31 C30 0.0 . . . . ?
C27 C28 C29 Y2 70.6(11) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C31 C30 Y2 -64.7(11) . . . . ?
C27 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 Y2 -70.9(10) . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C29 C28 C27 Y2 -64.4(9) . . . . ?
C29 C28 C27 C31 0.0 . . . . ?
C29 C28 C27 C32 179(3) . . . . ?
C29A C28A C27A Y2A -67.2(6) . . . . ?
C29A C28A C27A C31A 0.0 . . . . ?
C29A C28A C27A C32A 177.6(19) . . . . ?
C28A C29A C30A Y2A 69.5(7) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C28A C27A C31A Y2A -67.8(6) . . . . ?
C28A C27A C31A C30A 0.0 . . . . ?
C27A C31A C30A Y2A -69.2(6) . . . . ?
C27A C31A C30A C29A 0.0 . . . . ?
C30A C29A C28A Y2A -68.2(6) . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C32 C27 C31 Y2 120(3) . . . . ?
C32 C27 C31 C30 -179(3) . . . . ?
C32A C27A C31A Y2A 115(2) . . . . ?
C32A C27A C31A C30A -177(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.792
_oxdiff_exptl_absorpt_empirical_full_min 0.637
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(2)
2 0.45(2)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
