# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_ec-1-44dy-19oct2021
_database_code_depnum_ccdc_archive 'CCDC 2116666'
loop_
_audit_author_name
_audit_author_address
'Ernesto Castellanos'
;Michigan State University
United States of America
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
# end Validation Reply Form 
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H106 Dy2 N2 O2, 3(C7 H8)'
_chemical_formula_sum            'C97 H130 Dy2 N2 O2'
_chemical_formula_weight         1681.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C76H106Dy2N2O2
_chemical_oxdiff_usercomment     EC1-44T
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.30200(10)
_cell_length_b                   17.8838(2)
_cell_length_c                   18.6222(2)
_cell_angle_alpha                74.7980(10)
_cell_angle_beta                 84.3290(10)
_cell_angle_gamma                87.2430(10)
_cell_volume                     4252.96(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    53197
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5960
_cell_measurement_theta_min      2.4430
_shelx_estimated_absorpt_T_max   0.358
_shelx_estimated_absorpt_T_min   0.190
_exptl_absorpt_coefficient_mu    9.648
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 2 0.0650
0 2 1 0.0855
0 -2 -1 0.0829
-1 -2 -2 0.0843
-2 1 -2 0.1281
2 -1 2 0.0982
-1 0 2 0.0542
-2 -2 1 0.0635
1 0 -2 0.0794
2 2 -1 0.0745
1 2 1 0.0671
-1 -2 -1 0.0731
-2 -1 2 0.0650
2 1 -2 0.0765
-1 -1 -1 0.0889
1 1 1 0.0737
-1 1 1 0.0932
1 -1 -1 0.1034
1 -2 -2 0.0952
-1 2 2 0.0858
2 0 -1 0.0838
0 -1 -1 0.0882
3 5 -8 0.0892
-4 -8 4 0.0702
4 8 -4 0.0796
0 2 12 0.0640
-1 -6 -11 0.0824
0 -5 9 0.0778
-2 -2 -5 0.1102

_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.134
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
0.9991 1.9946 1.9999 0.0403 0.0046 0.2298
0.0012 1.9980 1.0017 -0.0777 -0.0073 0.1588
-0.0012 -1.9980 -1.0017 0.0777 0.0073 -0.1588
-0.9991 -1.9946 -1.9999 -0.0403 -0.0046 -0.2298
-1.9953 1.0062 -1.9949 -0.2944 0.0059 -0.0816
1.9953 -1.0062 1.9949 0.2944 -0.0059 0.0816
-0.9977 0.0008 1.9982 -0.0005 -0.2118 0.0420
-1.9967 -1.9947 0.9971 -0.0017 -0.2831 -0.1501
0.9977 -0.0008 -1.9982 0.0005 0.2118 -0.0420
1.9967 1.9947 -0.9971 0.0017 0.2831 0.1501
0.9991 1.9955 1.0011 0.0012 0.0713 0.1921
-0.9991 -1.9955 -1.0011 -0.0012 -0.0713 -0.1921
-1.9961 -0.9961 1.9973 -0.0210 -0.3201 -0.0519
1.9961 0.9961 -1.9973 0.0210 0.3201 0.0519
-0.9985 -0.9960 -0.9996 -0.0596 -0.0416 -0.1316
0.9985 0.9960 0.9996 0.0596 0.0416 0.1316
-0.9972 1.0011 1.0008 -0.0981 -0.1155 0.0648
0.9972 -1.0011 -1.0008 0.0981 0.1155 -0.0648
0.9965 -1.9997 -2.0011 0.1174 0.1524 -0.1631
-0.9965 1.9997 2.0011 -0.1174 -0.1524 0.1631
1.9956 -0.0042 -1.0000 0.1185 0.2237 0.0291
-0.0007 -0.9986 -1.0002 0.0193 0.0370 -0.0982
2.9115 5.0019 -8.1206 -0.3809 0.9198 0.0937
-3.8034 -8.1611 4.1214 0.3390 -0.8173 -0.4659
3.8342 8.2920 -3.8959 -0.3355 0.8086 0.4834
-0.4248 1.9593 11.9072 0.3177 -0.7695 0.5541
-0.9600 -6.4199 -11.4710 -0.1488 0.4986 -0.8540
0.1091 -4.5997 9.4380 0.6472 -0.7579 0.0819
-1.9973 -1.9895 -4.9956 -0.2366 0.1168 -0.3762

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            108689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.292
_diffrn_reflns_theta_min         2.469
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  23.00   0.50    0.26    --   10.00  49.00 -18.77   52
  2  ω      2.00  28.00   0.50    0.26    --   14.00  45.00 -59.94   52
  3  ω      1.00  27.00   0.50    0.26    --   14.00  46.00-121.78   52
  4  ω    -30.00  -5.00   0.50    0.26    --  -18.00 -44.00 -18.07   50
  5  ω    -47.00 -22.00   0.50    0.26    --  -34.00 -35.00 -17.18   50
  6  ω    -54.00 -29.00   0.50    0.26    --  -42.00 -33.00 -61.73   50
  7  ω    -54.00 -29.00   0.50    0.26    --  -42.00 -33.00 -89.15   50
  8  ω    -54.00 -29.00   0.50    0.26    --  -42.00 -33.00-152.96   50
  9  ω    -30.00  -5.00   0.50    0.26    --  -18.00 -44.00-177.00   50
 10  ω    -54.00 -28.00   0.50    0.26    --  -42.00 -33.00-122.81   52
 11  ω    -79.00 -47.00   0.50    0.26    --  -58.00 -30.00-131.73   64
 12  ω    -89.00 -45.00   0.50    0.26    --  -58.00 -30.00-176.77   88
 13  ω    -96.00 -70.00   0.50    0.83    --  -82.00 -30.00 -73.01   52
 14  ω    -71.00 -45.00   0.50    0.26    --  -58.00 -30.00 -23.50   52
 15  ω    -54.00 -28.00   0.50    0.26    --  -42.00 -33.00  25.61   52
 16  ω    -54.00 -29.00   0.50    0.26    --  -42.00 -33.00  85.92   50
 17  ω    -30.00  -4.00   0.50    0.26    --  -18.00 -44.00  97.52   52
 18  ω    -54.00 -29.00   0.50    0.26    --  -42.00 -33.00 151.82   50
 19  ω      1.00  27.00   0.50    0.26    --   14.00  46.00 108.23   52
 20  ω      5.00  30.00   0.50    0.26    --   18.00  43.00  77.57   50
 21  ω     32.00  67.00   0.50    0.26    --   47.45 -87.00  61.00   70
 22  ω    -69.00 -11.00   0.50    0.26    --  -47.45  77.00  30.00  116
 23  ω    -45.00 -18.00   0.50    0.83    --  -86.25  87.00 179.00   54
 24  ω    -72.00  -1.00   0.50    0.26    --  -47.45  87.00 179.00  142
 25  ω    -82.00 -30.00   0.50    0.26    --  -47.45 125.00  30.00  104
 26  ω   -121.00 -95.00   0.50    0.26    --  -58.00 -30.00 139.78   52
 27  ω    -90.00 -45.00   0.50    0.26    --  -58.00 -30.00 139.78   90
 28  ω    -81.00 -45.00   0.50    0.26    --  -58.00 -30.00  76.78   72
 29  ω    -73.00 -47.00   0.50    0.26    --  -58.00 -30.00  23.14   52
 30  ω    -95.00 -69.00   0.50    0.83    --  -82.00 -30.00 -90.08   52
 31  ω    -95.00 -69.00   0.50    0.83    --  -82.00 -30.00-137.32   52
 32  ω    -96.00 -70.00   0.50    0.83    --  -82.00 -30.00-105.29   52
 33  ω    -94.00 -69.00   0.50    0.83    --  -82.00 -30.00 -48.64   50
 34  ω    -95.00 -69.00   0.50    0.83    --  -82.00 -30.00 -23.01   52
 35  ω    -98.00 -69.00   0.50    0.83    --  -82.00 -30.00  23.53   58
 36  ω    -95.00 -69.00   0.50    0.83    --  -82.00 -30.00 -33.87   52
 37  ω    -94.00 -69.00   0.50    0.83    --  -82.00 -30.00  32.02   50
 38  ω    -97.00 -69.00   0.50    0.83    --  -82.00 -30.00  92.03   56
 39  ω    -96.00 -70.00   0.50    0.83    --  -82.00 -30.00 119.57   52
 40  ω    -94.00 -69.00   0.50    0.83    --  -82.00 -30.00 152.19   50
 41  ω    -95.00 -69.00   0.50    0.83    --  -82.00 -30.00 138.29   52
 42  ω    -99.00 -74.00   0.50    0.83    --  -86.25 -29.00  77.99   50
 43  ω   -101.00 -75.00   0.50    0.83    --  -86.25 -28.00  46.12   52
 44  ω   -102.00 -74.00   0.50    0.83    --  -86.25 -29.00 102.70   56
 45  ω    -99.00 -74.00   0.50    0.83    --  -86.25 -29.00  65.17   50
 46  ω   -107.00 -81.00   0.50    0.83    --  -86.25 -87.00  61.00   52
 47  ω   -110.00 -82.00   0.50    0.26    --  -58.00 -30.00  76.78   56
 48  ω   -108.00 -74.00   0.50    0.83    --  -86.25 -29.00  -0.85   68
 49  ω   -102.00 -76.00   0.50    0.83    --  -86.25 -29.00 -61.48   52
 50  ω    -96.00 -70.00   0.50    0.83    --  -82.00 -30.00-124.80   52
 51  ω    -98.00 -73.00   0.50    0.83    --  -86.25 -28.00-148.31   50
 52  ω   -105.00 -74.00   0.50    0.83    --  -86.25 -29.00-161.02   62
 53  ω   -118.00 -83.00   0.50    0.26    --  -58.00 -30.00-131.73   70
 54  ω   -131.00-104.00   0.50    0.26    --  -58.00 -30.00 -23.50   54
 55  ω   -133.00 -87.00   0.50    0.26    --  -58.00 -30.00  23.14   92
 56  ω   -137.00-111.00   0.50    0.83    --  -86.25 -28.00  46.12   52
 57  ω   -153.00-126.00   0.50    0.83    --  -82.00 -30.00  23.53   54
 58  ω   -159.00-128.00   0.50    0.83    --  -86.25 -77.00   0.00   62
 59  ω   -160.00-135.00   0.50    0.83    --  -86.25 -29.00  65.17   50
 60  ω   -156.00-130.00   0.50    0.83    --  -86.25 -29.00 102.70   52
 61  ω   -146.00-120.00   0.50    0.83    --  -82.00 -30.00 152.19   52
 62  ω   -108.00 -74.00   0.50    0.83    --  -86.25 -29.00 174.72   68
 63  ω   -159.00-126.00   0.50    0.83    --  -86.25 -77.00 150.00   66
 64  ω    -18.00   8.00   0.50    0.26    --   47.45 -87.00  61.00   52
 65  ω     41.00  68.00   0.50    0.83    --  107.11 -87.00  61.00   54
 66  ω     37.00  76.00   0.50    0.83    --  107.11 -99.00 120.00   78
 67  ω     35.00 104.00   0.50    0.83    --  107.11 -99.00  60.00  138
 68  ω     36.00 102.00   0.50    0.83    --  107.11 -99.00   0.00  132
 69  ω     37.00 104.00   0.50    0.83    --  107.11 -99.00-120.00  134
 70  ω     71.00 103.00   0.50    0.83    --  107.11 -99.00-150.00   64
 71  ω     37.00  64.00   0.50    0.83    --  107.11 -57.00-120.00   54
 72  ω     36.00  62.00   0.50    0.83    --  107.11 -57.00-180.00   52
 73  ω     35.00  61.00   0.50    0.83    --  107.11 -99.00-150.00   52
 74  ω     35.00 104.00   0.50    0.83    --  107.11 -99.00-180.00  138
 75  ω     36.00  61.00   0.50    0.83    --  107.11 -57.00 -60.00   50
 76  ω     37.00  64.00   0.50    0.83    --  107.11 -57.00 -30.00   54
 77  ω     35.00 102.00   0.50    0.83    --  107.11 -99.00 -30.00  134
 78  ω     36.00 104.00   0.50    0.83    --  107.11 -99.00  90.00  136
 79  ω     35.00 103.00   0.50    0.83    --  107.11 -99.00 150.00  136
 80  ω     96.00 155.00   0.50    0.83    --  107.11  19.00  30.00  118
 81  ω    130.00 176.00   0.50    0.83    --  107.11  57.00  60.00   92
 82  ω    142.00 170.00   0.50    0.83    --  107.11  32.00 -18.00   56
 83  ω    141.00 167.00   0.50    0.83    --  107.11  19.00 -60.00   52
 84  ω    139.00 177.00   0.50    0.83    --  107.11  28.00 -35.46   76
 85  ω    134.00 176.00   0.50    0.83    --  107.11  19.00 -90.00   84
 86  ω    132.00 172.00   0.50    0.83    --   98.00  25.00-135.88   80
 87  ω    128.00 171.00   0.50    0.83    --  107.11  77.00 -90.00   86
 88  ω    116.00 177.00   0.50    0.83    --  107.11  37.00-120.00  122
 89  ω     97.00 126.00   0.50    0.83    --  107.11  19.00 -60.00   58
 90  ω     97.00 122.00   0.50    0.83    --  107.11  19.00 -90.00   50
 91  ω     94.00 136.00   0.50    0.83    --  107.11  28.00 -35.46   84
 92  ω    103.00 135.00   0.50    0.83    --  107.11  32.00 -18.00   64
 93  ω     95.00 174.00   0.50    0.83    --  107.11  26.00  40.11  158
 94  ω    141.00 178.00   0.50    0.83    --  107.11  77.00 150.00   74
 95  ω    103.00 142.00   0.50    0.83    --  107.11  87.00 179.00   78
 96  ω     97.00 149.00   0.50    0.83    --  107.11  26.00 179.12  104
 97  ω    105.00 178.00   0.50    0.83    --  107.11  19.00 150.00  146
 98  ω     95.00 175.00   0.50    0.83    --  107.11  29.00  97.83  160
 99  ω     85.00 126.00   0.50    0.83    --   98.00  25.00-135.88   82
100  ω     36.00 102.00   0.50    0.83    --  107.11 -77.00-120.00  132
101  ω   -155.00-130.00   0.50    0.83    --  -86.25 -29.00-161.02   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0788782000
_diffrn_orient_matrix_UB_12      -0.0585424000
_diffrn_orient_matrix_UB_13      0.0391317000
_diffrn_orient_matrix_UB_21      0.0787416000
_diffrn_orient_matrix_UB_22      0.0297608000
_diffrn_orient_matrix_UB_23      -0.0667090000
_diffrn_orient_matrix_UB_31      0.0336225000
_diffrn_orient_matrix_UB_32      0.0604971000
_diffrn_orient_matrix_UB_33      0.0377759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16103
_reflns_number_total             17571
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.535
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         17571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.061
_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)+(0.0758P)²+24.8527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1692
_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 Me refined with riding coordinates:
 C21S(H21A,H21B,H21C)
2.b Aromatic/amide H refined with riding coordinates:
 C62(H62), C47(H47), C53(H53), C43(H43), C44(H44), C51(H51), C45(H45),
 C66(H66), C68(H68), C46(H46), C9S(H9S), C13S(H13S), C3S(H3S), C5S(H5S),
 C4S(H4S), C16S(H16S), C10S(H10S), C2S(H2S), C6S(H6S), C20S(H20S), C12S(H12S),
 C11S(H11S), C19S(H19S), C17S(H17S), C18S(H18S)
2.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C55(H55A,H55B,H55C), C16(H16A,H16B,H16C), C72(H72A,H72B,
 H72C), C7(H7A,H7B,H7C), C30(H30A,H30B,H30C), C56(H56A,H56B,H56C), C8(H8A,H8B,
 H8C), C18(H18A,H18B,H18C), C40(H40A,H40B,H40C), C36(H36A,H36B,H36C), C27(H27A,
 H27B,H27C), C9(H9A,H9B,H9C), C61(H61A,H61B,H61C), C76(H76A,H76B,H76C),
 C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C74(H74A,H74B,
 H74C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C6(H6A,H6B,H6C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C75(H75A,H75B,H75C), C60(H60A,H60B,
 H60C), C59(H59A,H59B,H59C), C14S(H14A,H14B,H14C), C29(H29A,H29B,H29C),
 C7S(H7SA,H7SB,H7SC)
;
_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 0.23134(2) 0.20797(2) 1.03599(2) 0.02491(9) Uani 1 1 d . . . . .
Dy2 Dy 0.29099(2) 0.20136(2) 0.61285(2) 0.02728(9) Uani 1 1 d . . . . .
O2 O 0.2681(3) 0.3264(2) 0.5975(2) 0.0284(8) Uani 1 1 d . . . . .
O1 O 0.2364(3) 0.3330(2) 0.9871(2) 0.0264(7) Uani 1 1 d . . . . .
N1 N 0.2687(3) 0.2205(2) 0.9015(2) 0.0258(9) Uani 1 1 d . . . . .
N2 N 0.2333(3) 0.2157(2) 0.7382(2) 0.0268(9) Uani 1 1 d . . . . .
C64 C 0.2124(4) 0.3750(3) 0.6268(3) 0.0262(10) Uani 1 1 d . . . . .
C57 C 0.2733(4) 0.4553(3) 1.0680(3) 0.0310(11) Uani 1 1 d . . . . .
H57A H 0.258420 0.400084 1.079337 0.047 Uiso 1 1 calc R U . . .
H57B H 0.235612 0.478211 1.105252 0.047 Uiso 1 1 calc R U . . .
H57C H 0.345855 0.461393 1.069179 0.047 Uiso 1 1 calc R U . . .
C54 C 0.2417(4) 0.4966(3) 0.9898(3) 0.0259(10) Uani 1 1 d . . . . .
C63 C 0.1629(4) 0.3490(3) 0.7004(3) 0.0280(11) Uani 1 1 d . . . . .
C48 C 0.3324(4) 0.3544(3) 0.8693(3) 0.0257(10) Uani 1 1 d . . . . .
C15 C 0.3605(4) 0.2077(3) 1.1292(4) 0.0331(13) Uani 1 1 d . . . . .
C65 C 0.2003(4) 0.4551(3) 0.5886(3) 0.0284(11) Uani 1 1 d . . . . .
C11 C 0.4196(4) 0.2318(3) 1.0627(3) 0.0316(11) Uani 1 1 d . . . . .
C62 C 0.1763(4) 0.2740(3) 0.7495(3) 0.0271(10) Uani 1 1 d . . . . .
H62 H 0.138693 0.265139 0.796972 0.033 Uiso 1 1 calc R U . . .
C47 C 0.3188(4) 0.2792(3) 0.8584(3) 0.0277(11) Uani 1 1 d . . . . .
H47 H 0.350932 0.270854 0.813235 0.033 Uiso 1 1 calc R U . . .
C52 C 0.4030(4) 0.4817(3) 0.8091(3) 0.0289(11) Uani 1 1 d . . . . .
C12 C 0.4306(4) 0.1679(3) 1.0310(3) 0.0329(12) Uani 1 1 d . . . . .
C50 C 0.2961(4) 0.4612(3) 0.9297(3) 0.0249(10) Uani 1 1 d . . . . .
C13 C 0.3848(4) 0.1027(3) 1.0828(3) 0.0325(12) Uani 1 1 d . . . . .
C49 C 0.2861(4) 0.3808(3) 0.9313(3) 0.0262(10) Uani 1 1 d . . . . .
C53 C 0.3894(4) 0.4061(3) 0.8100(3) 0.0292(11) Uani 1 1 d . . . . .
H53 H 0.419409 0.387489 0.769389 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1276(4) 0.4915(3) 0.9875(3) 0.0310(11) Uani 1 1 d . . . . .
H55A H 0.110455 0.437799 0.991555 0.046 Uiso 1 1 calc R U . . .
H55B H 0.107217 0.524885 0.940276 0.046 Uiso 1 1 calc R U . . .
H55C H 0.092088 0.508609 1.029314 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4697(4) 0.3086(3) 1.0329(4) 0.0356(12) Uani 1 1 d . . . . .
H16A H 0.480373 0.320252 0.978315 0.053 Uiso 1 1 calc R U . . .
H16B H 0.535000 0.306410 1.053680 0.053 Uiso 1 1 calc R U . . .
H16C H 0.426508 0.349144 1.047296 0.053 Uiso 1 1 calc R U . . .
C2 C 0.0519(4) 0.2398(3) 1.0940(3) 0.0343(12) Uani 1 1 d . . . . .
C43 C 0.2369(5) 0.0777(3) 0.7870(3) 0.0331(12) Uani 1 1 d . . . . .
H43 H 0.228136 0.075539 0.737592 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0488(4) 0.1586(3) 1.0182(4) 0.0341(12) Uani 1 1 d . . . . .
C34 C 0.4593(5) 0.1089(3) 0.6243(3) 0.0346(12) Uani 1 1 d . . . . .
C44 C 0.2438(5) 0.0094(3) 0.8415(4) 0.0375(13) Uani 1 1 d . . . . .
H44 H 0.239052 -0.038952 0.829991 0.045 Uiso 1 1 calc R U . . .
C35 C 0.4691(4) 0.1574(3) 0.6728(3) 0.0325(12) Uani 1 1 d . . . . .
C51 C 0.3541(4) 0.5066(3) 0.8699(3) 0.0272(10) Uani 1 1 d . . . . .
H51 H 0.361783 0.559174 0.869663 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1731(4) 0.1954(3) 0.5129(4) 0.0442(18) Uani 1 1 d . . . . .
C45 C 0.2579(5) 0.0122(3) 0.9135(3) 0.0370(13) Uani 1 1 d . . . . .
H45 H 0.262166 -0.034293 0.952105 0.044 Uiso 1 1 calc R U . . .
C66 C 0.1406(5) 0.5019(3) 0.6245(3) 0.0341(12) Uani 1 1 d . . . . .
H66 H 0.132664 0.554770 0.598248 0.041 Uiso 1 1 calc R U . . .
C68 C 0.1033(4) 0.4012(3) 0.7328(3) 0.0316(11) Uani 1 1 d . . . . .
H68 H 0.070706 0.382538 0.781556 0.038 Uiso 1 1 calc R U . . .
C72 C 0.3688(5) 0.4854(4) 0.5175(3) 0.0357(12) Uani 1 1 d . . . . .
H72A H 0.388799 0.431849 0.541426 0.054 Uiso 1 1 calc R U . . .
H72B H 0.385986 0.519467 0.547760 0.054 Uiso 1 1 calc R U . . .
H72C H 0.404659 0.501642 0.467587 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0403(5) 0.3109(3) 1.1249(4) 0.0370(13) Uani 1 1 d . . . . .
H7A H 0.032914 0.294423 1.179667 0.056 Uiso 1 1 calc R U . . .
H7B H -0.019703 0.341249 1.106951 0.056 Uiso 1 1 calc R U . . .
H7C H 0.100311 0.342764 1.108112 0.056 Uiso 1 1 calc R U . . .
C69 C 0.2552(5) 0.4902(3) 0.5109(3) 0.0317(12) Uani 1 1 d . . . . .
C4 C 0.0726(4) 0.1136(3) 1.0901(4) 0.0348(12) Uani 1 1 d . . . . .
C31 C 0.4809(4) 0.2344(3) 0.6282(3) 0.0322(12) Uani 1 1 d . . . . .
C3 C 0.0724(4) 0.1641(3) 1.1376(3) 0.0334(12) Uani 1 1 d . . . . .
C21 C 0.0992(4) 0.1504(3) 0.6246(3) 0.0344(12) Uani 1 1 d . . . . .
C30 C 0.0450(5) 0.2891(4) 0.5532(4) 0.0395(13) Uani 1 1 d . . . . .
H30A H 0.042874 0.307061 0.598687 0.059 Uiso 1 1 calc R U . . .
H30B H -0.023704 0.278671 0.544235 0.059 Uiso 1 1 calc R U . . .
H30C H 0.074297 0.329126 0.510620 0.059 Uiso 1 1 calc R U . . .
C56 C 0.2650(5) 0.5826(3) 0.9767(3) 0.0363(13) Uani 1 1 d . . . . .
H56A H 0.230685 0.602166 1.017347 0.054 Uiso 1 1 calc R U . . .
H56B H 0.241068 0.612004 0.929022 0.054 Uiso 1 1 calc R U . . .
H56C H 0.338073 0.588433 0.975260 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3444(4) 0.1270(3) 1.1464(3) 0.0327(12) Uani 1 1 d . . . . .
C33 C 0.4667(5) 0.1564(3) 0.5500(3) 0.0340(12) Uani 1 1 d . . . . .
C58 C 0.4622(5) 0.5394(3) 0.7458(3) 0.0382(14) Uani 1 1 d . . . . .
C8 C 0.0745(5) 0.1418(4) 1.2210(4) 0.0435(15) Uani 1 1 d . . . . .
H8A H 0.097523 0.087629 1.237632 0.065 Uiso 1 1 calc R U . . .
H8B H 0.006501 0.147911 1.244536 0.065 Uiso 1 1 calc R U . . .
H8C H 0.120939 0.175237 1.235220 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3950(5) 0.0199(3) 1.0787(4) 0.0386(13) Uani 1 1 d . . . . .
H18A H 0.331208 -0.006364 1.098111 0.058 Uiso 1 1 calc R U . . .
H18B H 0.449136 -0.006325 1.108706 0.058 Uiso 1 1 calc R U . . .
H18C H 0.411356 0.018387 1.026614 0.058 Uiso 1 1 calc R U . . .
C8S C 0.7180(6) 0.1961(4) 1.1373(5) 0.0556(19) Uani 1 1 d . . . . .
C40 C 0.4849(5) 0.1291(4) 0.7545(3) 0.0389(13) Uani 1 1 d . . . . .
H40A H 0.463558 0.169879 0.779495 0.058 Uiso 1 1 calc R U . . .
H40B H 0.556571 0.116210 0.760138 0.058 Uiso 1 1 calc R U . . .
H40C H 0.444728 0.082928 0.776975 0.058 Uiso 1 1 calc R U . . .
C46 C 0.2655(4) 0.0825(3) 0.9285(3) 0.0324(12) Uani 1 1 d . . . . .
H46 H 0.275034 0.083350 0.978133 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4993(5) 0.3037(4) 0.6562(4) 0.0384(13) Uani 1 1 d . . . . .
H36A H 0.435531 0.332537 0.661012 0.058 Uiso 1 1 calc R U . . .
H36B H 0.547916 0.337368 0.620766 0.058 Uiso 1 1 calc R U . . .
H36C H 0.526474 0.286441 0.705048 0.058 Uiso 1 1 calc R U . . .
C27 C 0.1580(6) 0.0049(4) 0.6498(4) 0.0485(16) Uani 1 1 d . . . . .
H27A H 0.226608 -0.013438 0.661363 0.073 Uiso 1 1 calc R U . . .
H27B H 0.131443 -0.025903 0.619840 0.073 Uiso 1 1 calc R U . . .
H27C H 0.114436 -0.000448 0.696458 0.073 Uiso 1 1 calc R U . . .
C9 C 0.0825(5) 0.0268(3) 1.1132(4) 0.0436(15) Uani 1 1 d . . . . .
H9A H 0.115115 0.008192 1.071414 0.065 Uiso 1 1 calc R U . . .
H9B H 0.015224 0.004553 1.127560 0.065 Uiso 1 1 calc R U . . .
H9C H 0.123500 0.010840 1.155846 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2599(4) 0.1532(3) 0.8744(3) 0.0285(11) Uani 1 1 d . . . . .
C61 C 0.5128(5) 0.5016(4) 0.6872(3) 0.0388(13) Uani 1 1 d . . . . .
H61A H 0.553166 0.539870 0.649385 0.058 Uiso 1 1 calc R U . . .
H61B H 0.461063 0.481908 0.663331 0.058 Uiso 1 1 calc R U . . .
H61C H 0.556830 0.458556 0.710939 0.058 Uiso 1 1 calc R U . . .
C76 C -0.0109(5) 0.5024(4) 0.8101(3) 0.0389(14) Uani 1 1 d . . . . .
H76A H -0.061221 0.465424 0.806971 0.058 Uiso 1 1 calc R U . . .
H76B H -0.043993 0.542783 0.831605 0.058 Uiso 1 1 calc R U . . .
H76C H 0.040960 0.475286 0.841948 0.058 Uiso 1 1 calc R U . . .
C67 C 0.0908(5) 0.4782(3) 0.6962(3) 0.0348(12) Uani 1 1 d . . . . .
C17 C 0.4929(4) 0.1654(4) 0.9583(3) 0.0360(12) Uani 1 1 d . . . . .
H17A H 0.460822 0.131220 0.934325 0.054 Uiso 1 1 calc R U . . .
H17B H 0.561244 0.145512 0.969144 0.054 Uiso 1 1 calc R U . . .
H17C H 0.496673 0.217700 0.924786 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2062(5) 0.1164(4) 0.5334(4) 0.0392(14) Uani 1 1 d . . . . .
C25 C 0.1085(5) 0.2163(4) 0.5622(4) 0.0396(14) Uani 1 1 d . . . . .
C42 C 0.2423(4) 0.1508(3) 0.8013(3) 0.0285(11) Uani 1 1 d . . . . .
C32 C 0.4789(4) 0.2335(3) 0.5529(3) 0.0345(12) Uani 1 1 d . . . . .
C22 C 0.1602(5) 0.0891(3) 0.6065(4) 0.0377(13) Uani 1 1 d . . . . .
C10 C 0.0219(5) 0.1274(4) 0.9549(4) 0.0442(15) Uani 1 1 d . . . . .
H10A H 0.042559 0.164115 0.907117 0.066 Uiso 1 1 calc R U . . .
H10B H -0.051220 0.120412 0.959043 0.066 Uiso 1 1 calc R U . . .
H10C H 0.057011 0.077456 0.957382 0.066 Uiso 1 1 calc R U . . .
C1 C 0.0349(4) 0.2372(3) 1.0215(3) 0.0324(12) Uani 1 1 d . . . . .
C20 C 0.3420(5) 0.2531(4) 1.1902(3) 0.0396(13) Uani 1 1 d . . . . .
H20A H 0.331252 0.308276 1.166281 0.059 Uiso 1 1 calc R U . . .
H20B H 0.400917 0.246432 1.219120 0.059 Uiso 1 1 calc R U . . .
H20C H 0.282078 0.233263 1.223546 0.059 Uiso 1 1 calc R U . . .
C74 C -0.0377(5) 0.5868(4) 0.6838(4) 0.0453(15) Uani 1 1 d . . . . .
H74A H -0.088999 0.552950 0.675880 0.068 Uiso 1 1 calc R U . . .
H74B H -0.002815 0.613113 0.635523 0.068 Uiso 1 1 calc R U . . .
H74C H -0.070228 0.625467 0.707763 0.068 Uiso 1 1 calc R U . . .
C37 C 0.4956(5) 0.3017(4) 0.4852(4) 0.0449(15) Uani 1 1 d . . . . .
H37A H 0.430706 0.319607 0.465280 0.067 Uiso 1 1 calc R U . . .
H37B H 0.540948 0.285654 0.446854 0.067 Uiso 1 1 calc R U . . .
H37C H 0.526055 0.343806 0.499557 0.067 Uiso 1 1 calc R U . . .
C39 C 0.4556(5) 0.0217(3) 0.6471(4) 0.0416(14) Uani 1 1 d . . . . .
H39A H 0.421957 0.004577 0.697696 0.062 Uiso 1 1 calc R U . . .
H39B H 0.524530 -0.000141 0.646204 0.062 Uiso 1 1 calc R U . . .
H39C H 0.417873 0.004095 0.612219 0.062 Uiso 1 1 calc R U . . .
C6 C 0.0043(5) 0.3039(4) 0.9580(4) 0.0391(13) Uani 1 1 d . . . . .
H6A H -0.033330 0.343255 0.978458 0.059 Uiso 1 1 calc R U . . .
H6B H -0.038559 0.284702 0.927109 0.059 Uiso 1 1 calc R U . . .
H6C H 0.064855 0.326746 0.927419 0.059 Uiso 1 1 calc R U . . .
C73 C 0.0376(5) 0.5390(4) 0.7331(3) 0.0410(14) Uani 1 1 d . . . . .
C70 C 0.2286(5) 0.4472(3) 0.4539(3) 0.0351(12) Uani 1 1 d . . . . .
H70A H 0.262897 0.471294 0.404731 0.053 Uiso 1 1 calc R U . . .
H70B H 0.155394 0.450132 0.450695 0.053 Uiso 1 1 calc R U . . .
H70C H 0.250728 0.392753 0.469902 0.053 Uiso 1 1 calc R U . . .
C71 C 0.2268(6) 0.5762(4) 0.4796(3) 0.0430(15) Uani 1 1 d . . . . .
H71A H 0.243702 0.605819 0.513953 0.065 Uiso 1 1 calc R U . . .
H71B H 0.154104 0.581449 0.473950 0.065 Uiso 1 1 calc R U . . .
H71C H 0.264394 0.596012 0.430746 0.065 Uiso 1 1 calc R U . . .
C19 C 0.3104(5) 0.0715(4) 1.2199(3) 0.0416(14) Uani 1 1 d . . . . .
H19A H 0.279264 0.100717 1.254427 0.062 Uiso 1 1 calc R U . . .
H19B H 0.368801 0.041401 1.241261 0.062 Uiso 1 1 calc R U . . .
H19C H 0.260965 0.036297 1.211809 0.062 Uiso 1 1 calc R U . . .
C26 C 0.0250(5) 0.1451(4) 0.6920(4) 0.0441(15) Uani 1 1 d . . . . .
H26A H 0.040437 0.098522 0.731019 0.066 Uiso 1 1 calc R U . . .
H26B H -0.043623 0.142281 0.678160 0.066 Uiso 1 1 calc R U . . .
H26C H 0.029955 0.191058 0.710654 0.066 Uiso 1 1 calc R U . . .
C9S C 0.6216(6) 0.1767(4) 1.1749(6) 0.060(2) Uani 1 1 d . . . . .
H9S H 0.568075 0.166392 1.148953 0.073 Uiso 1 1 calc R U . . .
C28 C 0.2563(6) 0.0652(4) 0.4869(4) 0.0528(18) Uani 1 1 d . . . . .
H28A H 0.298569 0.096667 0.444799 0.079 Uiso 1 1 calc R U . . .
H28B H 0.204429 0.040182 0.467994 0.079 Uiso 1 1 calc R U . . .
H28C H 0.298413 0.025447 0.517776 0.079 Uiso 1 1 calc R U . . .
C13S C 0.7941(5) 0.2089(4) 1.1783(5) 0.0511(17) Uani 1 1 d . . . . .
H13S H 0.860211 0.220792 1.154809 0.061 Uiso 1 1 calc R U . . .
C38 C 0.4849(6) 0.1284(4) 0.4802(4) 0.0477(16) Uani 1 1 d . . . . .
H38A H 0.463163 0.074681 0.490890 0.072 Uiso 1 1 calc R U . . .
H38B H 0.557081 0.130963 0.463231 0.072 Uiso 1 1 calc R U . . .
H38C H 0.446300 0.161219 0.441063 0.072 Uiso 1 1 calc R U . . .
C75 C 0.1188(6) 0.5947(4) 0.7422(4) 0.0520(17) Uani 1 1 d . . . . .
H75A H 0.086567 0.633550 0.766025 0.078 Uiso 1 1 calc R U . . .
H75B H 0.151179 0.620599 0.692912 0.078 Uiso 1 1 calc R U . . .
H75C H 0.169766 0.564927 0.773297 0.078 Uiso 1 1 calc R U . . .
C60 C 0.5435(7) 0.5758(5) 0.7774(4) 0.063(2) Uani 1 1 d . . . . .
H60A H 0.584118 0.534740 0.808151 0.095 Uiso 1 1 calc R U . . .
H60B H 0.511411 0.608683 0.808154 0.095 Uiso 1 1 calc R U . . .
H60C H 0.587237 0.607254 0.736217 0.095 Uiso 1 1 calc R U . . .
C3S C 0.1787(6) 0.6223(5) 0.2756(5) 0.0579(19) Uani 1 1 d . . . . .
H3S H 0.137557 0.593255 0.317222 0.070 Uiso 1 1 calc R U . . .
C5S C 0.3007(6) 0.6281(6) 0.1712(5) 0.063(2) Uani 1 1 d . . . . .
H5S H 0.345933 0.602852 0.141941 0.075 Uiso 1 1 calc R U . . .
C59 C 0.3883(8) 0.6025(5) 0.7077(4) 0.071(3) Uani 1 1 d . . . . .
H59A H 0.425042 0.639972 0.666775 0.107 Uiso 1 1 calc R U . . .
H59B H 0.356427 0.629042 0.744234 0.107 Uiso 1 1 calc R U . . .
H59C H 0.336174 0.578660 0.687876 0.107 Uiso 1 1 calc R U . . .
C14S C 0.7383(8) 0.2016(5) 1.0569(6) 0.073(3) Uani 1 1 d . . . . .
H14A H 0.687802 0.172439 1.041280 0.110 Uiso 1 1 calc R U . . .
H14B H 0.805891 0.179913 1.047325 0.110 Uiso 1 1 calc R U . . .
H14C H 0.734883 0.256073 1.028638 0.110 Uiso 1 1 calc R U . . .
C4S C 0.2432(6) 0.5849(5) 0.2337(5) 0.0563(18) Uani 1 1 d . . . . .
H4S H 0.248854 0.529933 0.247198 0.068 Uiso 1 1 calc R U . . .
C16S C -0.1032(6) 0.1018(5) 0.5375(5) 0.0585(19) Uani 1 1 d . . . . .
H16S H -0.073658 0.057797 0.569701 0.070 Uiso 1 1 calc R U . . .
C10S C 0.6067(7) 0.1731(5) 1.2508(6) 0.074(3) Uani 1 1 d . . . . .
H10S H 0.541610 0.160708 1.275961 0.088 Uiso 1 1 calc R U . . .
C15S C -0.2005(8) 0.1325(5) 0.5563(5) 0.067(2) Uani 1 1 d . . . . .
C2S C 0.1736(7) 0.7027(5) 0.2569(5) 0.064(2) Uani 1 1 d . . . . .
H2S H 0.130585 0.728104 0.287380 0.077 Uiso 1 1 calc R U . . .
C6S C 0.2914(6) 0.7060(6) 0.1527(5) 0.065(2) Uani 1 1 d . . . . .
H6S H 0.328703 0.734537 0.108735 0.078 Uiso 1 1 calc R U . . .
C1S C 0.2292(6) 0.7467(5) 0.1953(5) 0.063(2) Uani 1 1 d . . . . .
C20S C -0.2372(8) 0.1959(5) 0.5078(5) 0.072(2) Uani 1 1 d . . . . .
H20S H -0.301585 0.216518 0.520574 0.087 Uiso 1 1 calc R U . . .
C12S C 0.7735(7) 0.2042(5) 1.2525(5) 0.066(2) Uani 1 1 d . . . . .
H12S H 0.826446 0.213865 1.279329 0.079 Uiso 1 1 calc R U . . .
C11S C 0.6808(7) 0.1864(5) 1.2903(6) 0.074(3) Uani 1 1 d . . . . .
H11S H 0.668956 0.183563 1.342105 0.089 Uiso 1 1 calc R U . . .
C29 C 0.2014(6) 0.2433(4) 0.4268(4) 0.0461(15) Uani 1 1 d . . . . .
H29A H 0.179201 0.297563 0.420115 0.069 Uiso 1 1 calc R U . . .
H29B H 0.167437 0.220577 0.393457 0.069 Uiso 1 1 calc R U . . .
H29C H 0.274707 0.240704 0.414841 0.069 Uiso 1 1 calc R U . . .
C19S C -0.1858(8) 0.2313(6) 0.4417(6) 0.076(3) Uani 1 1 d . . . . .
H19S H -0.214535 0.275736 0.409630 0.092 Uiso 1 1 calc R U . . .
C17S C -0.0534(9) 0.1412(6) 0.4681(7) 0.082(3) Uani 1 1 d . . . . .
H17S H 0.011617 0.121810 0.454955 0.099 Uiso 1 1 calc R U . . .
C7S C 0.2197(8) 0.8311(6) 0.1728(7) 0.088(3) Uani 1 1 d . . . . .
H7SA H 0.149008 0.846416 0.165216 0.131 Uiso 1 1 calc R U . . .
H7SB H 0.262068 0.851153 0.126190 0.131 Uiso 1 1 calc R U . . .
H7SC H 0.241589 0.852358 0.212025 0.131 Uiso 1 1 calc R U . . .
C18S C -0.0889(8) 0.2019(6) 0.4203(5) 0.077(3) Uani 1 1 d . . . . .
H18S H -0.052106 0.225000 0.374029 0.093 Uiso 1 1 calc R U . . .
C21S C -0.2546(9) 0.0956(8) 0.6252(6) 0.093(3) Uani 1 1 d . . . . .
H21A H -0.214849 0.051097 0.651626 0.139 Uiso 1 1 calc R U . . .
H21B H -0.267100 0.132457 0.656042 0.139 Uiso 1 1 calc R U . . .
H21C H -0.319306 0.077771 0.615595 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.184(3) . ?
Dy1 N1 2.458(4) . ?
Dy1 C15 2.559(7) . ?
Dy1 C11 2.676(6) . ?
Dy1 C12 2.712(6) . ?
Dy1 C13 2.755(6) . ?
Dy1 C2 2.621(6) . ?
Dy1 C5 2.702(6) . ?
Dy1 C4 2.711(6) . ?
Dy1 C3 2.693(5) . ?
Dy1 C14 2.725(6) . ?
Dy1 C1 2.666(6) . ?
Dy2 O2 2.188(4) . ?
Dy2 N2 2.459(4) . ?
Dy2 C34 2.710(6) . ?
Dy2 C35 2.713(6) . ?
Dy2 C24 2.575(6) . ?
Dy2 C31 2.682(6) . ?
Dy2 C21 2.720(6) . ?
Dy2 C33 2.693(6) . ?
Dy2 C23 2.728(6) . ?
Dy2 C25 2.666(6) . ?
Dy2 C32 2.659(6) . ?
Dy2 C22 2.751(6) . ?
O2 C64 1.307(6) . ?
O1 C49 1.303(6) . ?
N1 C47 1.309(7) . ?
N1 C41 1.434(7) . ?
N2 C62 1.309(7) . ?
N2 C42 1.429(7) . ?
C64 C63 1.430(7) . ?
C64 C65 1.433(7) . ?
C57 C54 1.539(7) . ?
C54 C50 1.532(7) . ?
C54 C55 1.530(7) . ?
C54 C56 1.534(7) . ?
C63 C62 1.426(7) . ?
C63 C68 1.412(8) . ?
C48 C47 1.433(7) . ?
C48 C49 1.432(7) . ?
C48 C53 1.420(8) . ?
C15 C11 1.378(8) . ?
C15 C14 1.415(7) . ?
C15 C20 1.556(8) . ?
C65 C66 1.378(8) . ?
C65 C69 1.543(8) . ?
C11 C12 1.412(8) . ?
C11 C16 1.501(8) . ?
C52 C53 1.367(8) . ?
C52 C51 1.411(7) . ?
C52 C58 1.527(8) . ?
C12 C13 1.422(8) . ?
C12 C17 1.527(8) . ?
C50 C49 1.442(7) . ?
C50 C51 1.383(7) . ?
C13 C14 1.415(8) . ?
C13 C18 1.502(8) . ?
C2 C7 1.523(8) . ?
C2 C3 1.413(8) . ?
C2 C1 1.404(9) . ?
C43 C44 1.374(8) . ?
C43 C42 1.407(7) . ?
C5 C4 1.426(9) . ?
C5 C10 1.509(9) . ?
C5 C1 1.426(8) . ?
C34 C35 1.425(8) . ?
C34 C33 1.419(8) . ?
C34 C39 1.506(8) . ?
C44 C45 1.386(9) . ?
C35 C31 1.417(8) . ?
C35 C40 1.503(8) . ?
C24 C23 1.424(8) . ?
C24 C25 1.309(10) . ?
C24 C29 1.625(10) . ?
C45 C46 1.367(8) . ?
C66 C67 1.399(8) . ?
C68 C67 1.377(8) . ?
C72 C69 1.524(8) . ?
C69 C70 1.542(8) . ?
C69 C71 1.537(8) . ?
C4 C3 1.419(8) . ?
C4 C9 1.503(8) . ?
C31 C36 1.503(8) . ?
C31 C32 1.410(8) . ?
C3 C8 1.501(9) . ?
C21 C25 1.422(8) . ?
C21 C22 1.424(8) . ?
C21 C26 1.503(9) . ?
C30 C25 1.497(9) . ?
C14 C19 1.508(8) . ?
C33 C32 1.412(8) . ?
C33 C38 1.505(8) . ?
C58 C61 1.517(8) . ?
C58 C60 1.527(10) . ?
C58 C59 1.534(10) . ?
C8S C9S 1.411(11) . ?
C8S C13S 1.388(11) . ?
C8S C14S 1.473(13) . ?
C46 C41 1.398(7) . ?
C27 C22 1.511(9) . ?
C41 C42 1.415(8) . ?
C76 C73 1.506(9) . ?
C67 C73 1.542(8) . ?
C23 C22 1.407(9) . ?
C23 C28 1.508(9) . ?
C32 C37 1.513(8) . ?
C1 C6 1.515(8) . ?
C74 C73 1.505(9) . ?
C73 C75 1.553(10) . ?
C9S C10S 1.393(14) . ?
C13S C12S 1.362(12) . ?
C3S C4S 1.370(11) . ?
C3S C2S 1.389(12) . ?
C5S C4S 1.395(11) . ?
C5S C6S 1.346(13) . ?
C16S C15S 1.429(13) . ?
C16S C17S 1.415(14) . ?
C10S C11S 1.351(15) . ?
C15S C20S 1.355(12) . ?
C15S C21S 1.422(13) . ?
C2S C1S 1.377(12) . ?
C6S C1S 1.400(13) . ?
C1S C7S 1.459(13) . ?
C20S C19S 1.360(14) . ?
C12S C11S 1.366(12) . ?
C19S C18S 1.429(15) . ?
C17S C18S 1.312(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 N1 76.14(13) . . ?
O1 Dy1 C15 94.28(15) . . ?
O1 Dy1 C11 81.07(15) . . ?
O1 Dy1 C12 101.47(16) . . ?
O1 Dy1 C13 130.02(16) . . ?
O1 Dy1 C2 84.07(15) . . ?
O1 Dy1 C5 108.46(16) . . ?
O1 Dy1 C4 130.89(16) . . ?
O1 Dy1 C3 113.56(15) . . ?
O1 Dy1 C14 125.10(16) . . ?
O1 Dy1 C1 81.01(15) . . ?
N1 Dy1 C15 126.19(16) . . ?
N1 Dy1 C11 96.25(17) . . ?
N1 Dy1 C12 79.61(16) . . ?
N1 Dy1 C13 96.68(16) . . ?
N1 Dy1 C2 122.31(18) . . ?
N1 Dy1 C5 85.48(17) . . ?
N1 Dy1 C4 109.95(17) . . ?
N1 Dy1 C3 136.01(17) . . ?
N1 Dy1 C14 126.09(16) . . ?
N1 Dy1 C1 92.15(17) . . ?
C15 Dy1 C11 30.42(17) . . ?
C15 Dy1 C12 50.10(17) . . ?
C15 Dy1 C13 50.20(16) . . ?
C15 Dy1 C2 108.66(18) . . ?
C15 Dy1 C5 145.32(18) . . ?
C15 Dy1 C4 115.32(18) . . ?
C15 Dy1 C3 96.73(18) . . ?
C15 Dy1 C14 30.86(16) . . ?
C15 Dy1 C1 139.28(17) . . ?
C11 Dy1 C12 30.37(17) . . ?
C11 Dy1 C13 50.12(17) . . ?
C11 Dy1 C5 170.43(17) . . ?
C11 Dy1 C4 141.95(18) . . ?
C11 Dy1 C3 127.14(18) . . ?
C11 Dy1 C14 50.35(17) . . ?
C12 Dy1 C13 30.15(17) . . ?
C12 Dy1 C14 49.77(18) . . ?
C2 Dy1 C11 133.55(18) . . ?
C2 Dy1 C12 158.02(19) . . ?
C2 Dy1 C13 135.15(18) . . ?
C2 Dy1 C5 50.68(18) . . ?
C2 Dy1 C4 50.58(17) . . ?
C2 Dy1 C3 30.80(17) . . ?
C2 Dy1 C14 109.73(19) . . ?
C2 Dy1 C1 30.79(19) . . ?
C5 Dy1 C12 142.12(17) . . ?
C5 Dy1 C13 120.36(17) . . ?
C5 Dy1 C4 30.55(19) . . ?
C5 Dy1 C14 121.44(18) . . ?
C4 Dy1 C12 127.64(17) . . ?
C4 Dy1 C13 98.40(17) . . ?
C4 Dy1 C14 91.61(18) . . ?
C3 Dy1 C12 133.91(18) . . ?
C3 Dy1 C13 105.55(18) . . ?
C3 Dy1 C5 50.53(19) . . ?
C3 Dy1 C4 30.45(18) . . ?
C3 Dy1 C14 84.94(18) . . ?
C14 Dy1 C13 29.92(17) . . ?
C1 Dy1 C11 157.75(17) . . ?
C1 Dy1 C12 170.44(18) . . ?
C1 Dy1 C13 148.94(17) . . ?
C1 Dy1 C5 30.80(17) . . ?
C1 Dy1 C4 50.73(17) . . ?
C1 Dy1 C3 50.87(18) . . ?
C1 Dy1 C14 135.80(18) . . ?
O2 Dy2 N2 75.42(14) . . ?
O2 Dy2 C34 132.33(16) . . ?
O2 Dy2 C35 108.84(16) . . ?
O2 Dy2 C24 93.86(15) . . ?
O2 Dy2 C31 82.37(16) . . ?
O2 Dy2 C21 102.83(16) . . ?
O2 Dy2 C33 115.82(16) . . ?
O2 Dy2 C23 124.80(17) . . ?
O2 Dy2 C25 81.46(17) . . ?
O2 Dy2 C32 86.35(16) . . ?
O2 Dy2 C22 130.97(17) . . ?
N2 Dy2 C34 107.94(16) . . ?
N2 Dy2 C35 83.97(16) . . ?
N2 Dy2 C24 124.6(2) . . ?
N2 Dy2 C31 91.45(16) . . ?
N2 Dy2 C21 80.63(17) . . ?
N2 Dy2 C33 134.22(16) . . ?
N2 Dy2 C23 127.80(18) . . ?
N2 Dy2 C25 96.10(18) . . ?
N2 Dy2 C32 121.61(17) . . ?
N2 Dy2 C22 98.77(17) . . ?
C34 Dy2 C35 30.46(17) . . ?
C34 Dy2 C21 124.80(18) . . ?
C34 Dy2 C23 91.54(18) . . ?
C34 Dy2 C22 96.19(18) . . ?
C35 Dy2 C21 139.79(18) . . ?
C35 Dy2 C23 121.54(18) . . ?
C35 Dy2 C22 119.03(18) . . ?
C24 Dy2 C34 117.9(2) . . ?
C24 Dy2 C35 147.9(2) . . ?
C24 Dy2 C31 141.8(2) . . ?
C24 Dy2 C21 48.4(2) . . ?
C24 Dy2 C33 99.8(2) . . ?
C24 Dy2 C23 30.97(18) . . ?
C24 Dy2 C25 28.9(2) . . ?
C24 Dy2 C32 111.4(2) . . ?
C24 Dy2 C22 49.04(18) . . ?
C31 Dy2 C34 50.45(17) . . ?
C31 Dy2 C35 30.45(17) . . ?
C31 Dy2 C21 168.97(18) . . ?
C31 Dy2 C33 50.49(18) . . ?
C31 Dy2 C23 134.59(18) . . ?
C31 Dy2 C22 146.59(18) . . ?
C21 Dy2 C23 49.78(19) . . ?
C21 Dy2 C22 30.17(18) . . ?
C33 Dy2 C34 30.44(17) . . ?
C33 Dy2 C35 50.25(17) . . ?
C33 Dy2 C21 132.12(18) . . ?
C33 Dy2 C23 84.10(19) . . ?
C33 Dy2 C22 102.93(19) . . ?
C23 Dy2 C22 29.7(2) . . ?
C25 Dy2 C34 141.98(19) . . ?
C25 Dy2 C35 169.26(18) . . ?
C25 Dy2 C31 159.81(18) . . ?
C25 Dy2 C21 30.59(18) . . ?
C25 Dy2 C33 128.62(19) . . ?
C25 Dy2 C23 50.57(19) . . ?
C25 Dy2 C22 50.29(18) . . ?
C32 Dy2 C34 50.43(18) . . ?
C32 Dy2 C35 50.32(18) . . ?
C32 Dy2 C31 30.60(18) . . ?
C32 Dy2 C21 157.66(19) . . ?
C32 Dy2 C33 30.58(18) . . ?
C32 Dy2 C23 108.30(19) . . ?
C32 Dy2 C25 135.8(2) . . ?
C32 Dy2 C22 132.34(19) . . ?
C64 O2 Dy2 139.6(3) . . ?
C49 O1 Dy1 137.4(3) . . ?
C47 N1 Dy1 121.2(3) . . ?
C47 N1 C41 118.4(4) . . ?
C41 N1 Dy1 118.3(3) . . ?
C62 N2 Dy2 123.0(4) . . ?
C62 N2 C42 116.5(4) . . ?
C42 N2 Dy2 119.0(3) . . ?
O2 C64 C63 119.8(5) . . ?
O2 C64 C65 122.5(5) . . ?
C63 C64 C65 117.6(5) . . ?
C50 C54 C57 111.5(4) . . ?
C50 C54 C56 112.4(4) . . ?
C55 C54 C57 110.6(4) . . ?
C55 C54 C50 108.7(4) . . ?
C55 C54 C56 107.1(4) . . ?
C56 C54 C57 106.5(4) . . ?
C62 C63 C64 125.0(5) . . ?
C68 C63 C64 120.3(5) . . ?
C68 C63 C62 114.4(5) . . ?
C49 C48 C47 124.5(5) . . ?
C53 C48 C47 115.3(5) . . ?
C53 C48 C49 120.0(5) . . ?
C11 C15 Dy1 79.5(4) . . ?
C11 C15 C14 110.7(5) . . ?
C11 C15 C20 125.4(5) . . ?
C14 C15 Dy1 81.1(4) . . ?
C14 C15 C20 121.2(5) . . ?
C20 C15 Dy1 122.4(4) . . ?
C64 C65 C69 121.9(5) . . ?
C66 C65 C64 118.2(5) . . ?
C66 C65 C69 119.9(5) . . ?
C15 C11 Dy1 70.1(3) . . ?
C15 C11 C12 106.5(5) . . ?
C15 C11 C16 126.7(5) . . ?
C12 C11 Dy1 76.2(3) . . ?
C12 C11 C16 126.6(5) . . ?
C16 C11 Dy1 122.7(4) . . ?
N2 C62 C63 128.8(5) . . ?
N1 C47 C48 129.6(5) . . ?
C53 C52 C51 116.0(5) . . ?
C53 C52 C58 124.2(5) . . ?
C51 C52 C58 119.7(5) . . ?
C11 C12 Dy1 73.4(3) . . ?
C11 C12 C13 108.6(5) . . ?
C11 C12 C17 126.1(5) . . ?
C13 C12 Dy1 76.6(3) . . ?
C13 C12 C17 124.8(5) . . ?
C17 C12 Dy1 122.3(4) . . ?
C49 C50 C54 121.9(5) . . ?
C51 C50 C54 120.6(4) . . ?
C51 C50 C49 117.4(5) . . ?
C12 C13 Dy1 73.2(3) . . ?
C12 C13 C18 126.6(5) . . ?
C14 C13 Dy1 73.9(3) . . ?
C14 C13 C12 107.5(5) . . ?
C14 C13 C18 124.9(5) . . ?
C18 C13 Dy1 127.8(4) . . ?
O1 C49 C48 120.4(5) . . ?
O1 C49 C50 121.6(5) . . ?
C48 C49 C50 118.0(5) . . ?
C52 C53 C48 122.6(5) . . ?
C7 C2 Dy1 117.7(4) . . ?
C3 C2 Dy1 77.4(3) . . ?
C3 C2 C7 123.9(6) . . ?
C1 C2 Dy1 76.3(3) . . ?
C1 C2 C7 126.2(5) . . ?
C1 C2 C3 109.6(5) . . ?
C44 C43 C42 122.8(5) . . ?
C4 C5 Dy1 75.1(3) . . ?
C4 C5 C10 126.2(5) . . ?
C10 C5 Dy1 126.9(4) . . ?
C1 C5 Dy1 73.2(3) . . ?
C1 C5 C4 107.8(5) . . ?
C1 C5 C10 125.0(6) . . ?
C35 C34 Dy2 74.9(3) . . ?
C35 C34 C39 125.9(6) . . ?
C33 C34 Dy2 74.1(3) . . ?
C33 C34 C35 107.7(5) . . ?
C33 C34 C39 126.0(5) . . ?
C39 C34 Dy2 122.9(4) . . ?
C43 C44 C45 118.9(5) . . ?
C34 C35 Dy2 74.6(3) . . ?
C34 C35 C40 125.1(5) . . ?
C31 C35 Dy2 73.5(3) . . ?
C31 C35 C34 107.9(5) . . ?
C31 C35 C40 125.9(5) . . ?
C40 C35 Dy2 126.8(4) . . ?
C50 C51 C52 125.8(5) . . ?
C23 C24 Dy2 80.5(3) . . ?
C23 C24 C29 116.7(6) . . ?
C25 C24 Dy2 79.4(4) . . ?
C25 C24 C23 115.0(6) . . ?
C25 C24 C29 127.2(5) . . ?
C29 C24 Dy2 119.2(4) . . ?
C46 C45 C44 119.5(5) . . ?
C65 C66 C67 125.6(5) . . ?
C67 C68 C63 122.4(5) . . ?
C72 C69 C65 108.9(4) . . ?
C72 C69 C70 110.3(5) . . ?
C72 C69 C71 107.2(5) . . ?
C70 C69 C65 110.9(5) . . ?
C71 C69 C65 112.5(5) . . ?
C71 C69 C70 106.9(5) . . ?
C5 C4 Dy1 74.4(3) . . ?
C5 C4 C9 125.1(6) . . ?
C3 C4 Dy1 74.1(3) . . ?
C3 C4 C5 108.1(5) . . ?
C3 C4 C9 126.3(6) . . ?
C9 C4 Dy1 123.5(4) . . ?
C35 C31 Dy2 76.0(3) . . ?
C35 C31 C36 125.8(5) . . ?
C36 C31 Dy2 119.3(4) . . ?
C32 C31 Dy2 73.8(3) . . ?
C32 C31 C35 107.9(5) . . ?
C32 C31 C36 126.2(5) . . ?
C2 C3 Dy1 71.8(3) . . ?
C2 C3 C4 107.2(5) . . ?
C2 C3 C8 124.7(5) . . ?
C4 C3 Dy1 75.5(3) . . ?
C4 C3 C8 127.3(5) . . ?
C8 C3 Dy1 126.3(4) . . ?
C25 C21 Dy2 72.6(3) . . ?
C25 C21 C22 108.1(6) . . ?
C25 C21 C26 124.3(6) . . ?
C22 C21 Dy2 76.1(3) . . ?
C22 C21 C26 127.0(6) . . ?
C26 C21 Dy2 124.0(4) . . ?
C15 C14 Dy1 68.1(3) . . ?
C15 C14 C13 106.1(5) . . ?
C15 C14 C19 129.7(6) . . ?
C13 C14 Dy1 76.2(3) . . ?
C13 C14 C19 123.3(5) . . ?
C19 C14 Dy1 129.0(4) . . ?
C34 C33 Dy2 75.4(3) . . ?
C34 C33 C38 125.9(5) . . ?
C32 C33 Dy2 73.4(3) . . ?
C32 C33 C34 107.8(5) . . ?
C32 C33 C38 124.7(6) . . ?
C38 C33 Dy2 128.5(4) . . ?
C52 C58 C60 109.8(5) . . ?
C52 C58 C59 108.3(6) . . ?
C61 C58 C52 112.2(5) . . ?
C61 C58 C60 108.5(6) . . ?
C61 C58 C59 108.0(6) . . ?
C60 C58 C59 110.0(7) . . ?
C9S C8S C14S 121.2(8) . . ?
C13S C8S C9S 118.3(8) . . ?
C13S C8S C14S 120.5(8) . . ?
C45 C46 C41 123.3(5) . . ?
C46 C41 N1 114.8(5) . . ?
C46 C41 C42 117.4(5) . . ?
C42 C41 N1 127.7(5) . . ?
C66 C67 C73 119.8(5) . . ?
C68 C67 C66 115.9(5) . . ?
C68 C67 C73 123.8(5) . . ?
C24 C23 Dy2 68.6(3) . . ?
C24 C23 C28 131.0(7) . . ?
C22 C23 Dy2 76.0(3) . . ?
C22 C23 C24 103.1(6) . . ?
C22 C23 C28 124.5(6) . . ?
C28 C23 Dy2 129.5(5) . . ?
C24 C25 Dy2 71.7(4) . . ?
C24 C25 C21 105.5(5) . . ?
C24 C25 C30 128.6(6) . . ?
C21 C25 Dy2 76.8(3) . . ?
C21 C25 C30 125.3(6) . . ?
C30 C25 Dy2 123.1(4) . . ?
C43 C42 N2 115.3(5) . . ?
C43 C42 C41 118.1(5) . . ?
C41 C42 N2 126.6(5) . . ?
C31 C32 Dy2 75.6(3) . . ?
C31 C32 C33 108.7(5) . . ?
C31 C32 C37 126.6(6) . . ?
C33 C32 Dy2 76.0(3) . . ?
C33 C32 C37 124.6(6) . . ?
C37 C32 Dy2 118.7(4) . . ?
C21 C22 Dy2 73.7(3) . . ?
C21 C22 C27 126.0(6) . . ?
C27 C22 Dy2 128.5(4) . . ?
C23 C22 Dy2 74.2(3) . . ?
C23 C22 C21 108.2(5) . . ?
C23 C22 C27 124.5(6) . . ?
C2 C1 Dy1 72.9(3) . . ?
C2 C1 C5 107.3(5) . . ?
C2 C1 C6 127.5(5) . . ?
C5 C1 Dy1 76.0(3) . . ?
C5 C1 C6 125.1(6) . . ?
C6 C1 Dy1 118.4(4) . . ?
C76 C73 C67 111.9(5) . . ?
C76 C73 C75 107.0(5) . . ?
C67 C73 C75 108.1(6) . . ?
C74 C73 C76 111.5(6) . . ?
C74 C73 C67 110.5(5) . . ?
C74 C73 C75 107.6(6) . . ?
C10S C9S C8S 118.6(8) . . ?
C12S C13S C8S 119.6(8) . . ?
C4S C3S C2S 119.7(8) . . ?
C6S C5S C4S 119.5(8) . . ?
C3S C4S C5S 119.6(8) . . ?
C17S C16S C15S 115.9(9) . . ?
C11S C10S C9S 122.9(9) . . ?
C20S C15S C16S 118.6(9) . . ?
C20S C15S C21S 122.7(11) . . ?
C21S C15S C16S 118.7(9) . . ?
C1S C2S C3S 121.8(8) . . ?
C5S C6S C1S 123.0(8) . . ?
C2S C1S C6S 116.4(8) . . ?
C2S C1S C7S 122.0(9) . . ?
C6S C1S C7S 121.5(9) . . ?
C15S C20S C19S 122.9(11) . . ?
C13S C12S C11S 123.6(9) . . ?
C10S C11S C12S 117.1(10) . . ?
C20S C19S C18S 120.3(10) . . ?
C18S C17S C16S 126.0(11) . . ?
C17S C18S C19S 116.3(10) . . ?


_ins_header                      
;
TITL EC-1-44Dy-19Oct2021 in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  13.301984  17.883789  18.622168  74.7976  84.3295  87.2428
ZERR    3.00   0.000123   0.000186   0.000182   0.0009   0.0008   0.0008
LATT  1
SFAC C H N O Dy
UNIT 228.00 318.00 6.00 6.00 6.00
REM  CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
SIZE 0.13 0.15 0.26
TREF
HKLF 4
END
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.995
_oxdiff_exptl_absorpt_empirical_full_min 0.554
_vrf_PLAT230_ec-1-44dy-19oct2021 
;
PROBLEM: Hirshfeld Test Diff for    C24      --C25      .        8.0 s.u.  
RESPONSE: We have attempted to model the potential disorder,
however we were not able to significantly reduce the residual electron density.
;
# start Validation Reply Form
_vrf_PLAT971_ec-1-44dy-19oct2021 
;
PROBLEM: Check Calcd Resid. Dens.  1.44A   From Dy1             4.16 eA-3  
RESPONSE: We have done our best to reduce the absorption error in this data and 
the residual electron density is due to ripples from the absoption of the
Dy atom.
;
####################################################################### 
# 
# 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_ec1-94y-19oct2021
_database_code_depnum_ccdc_archive 'CCDC 2116667'
loop_
_audit_author_name
_audit_author_address
'Ernesto Castellanos'
;Department of Chemistry, Michigan State University, East Lansing
United States of America
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H106 N2 O2 Y2, 3(C7 H8)'
_chemical_formula_sum            'C97 H130 N2 O2 Y2'
_chemical_formula_weight         1533.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C83H114N2O2y2
_chemical_oxdiff_usercomment     (Cp*2Y)2Sal-Toluene
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2958(2)
_cell_length_b                   17.8857(3)
_cell_length_c                   18.6124(3)
_cell_angle_alpha                74.7606(14)
_cell_angle_beta                 84.4318(15)
_cell_angle_gamma                87.1630(14)
_cell_volume                     4249.00(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31121
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9850
_cell_measurement_theta_min      2.3340
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -21 -20 0.1425
-17 0 -13 0.1782
-11 19 8 0.2011
-6 22 14 0.1968
6 19 21 0.2481
13 11 20 0.2569
17 1 14 0.2518
17 -6 8 0.2488
-3 8 -22 0.1879
-17 -11 0 0.1472
4 -7 22 0.2025
10 -3 21 0.2171
18 10 5 0.2451
9 12 -14 0.1977
-10 3 -22 0.1655
0 24 -1 0.2025
-12 -19 -11 0.1633
4 -22 5 0.2669
3 -25 -6 0.2347
-17 -6 5 0.1291
2 -2 25 0.1947
18 6 1 0.2225
-6 19 -10 0.2007
-5 -22 -17 0.1496
1 -24 -13 0.1867
-2 25 4 0.2063
-17 -4 7 0.1203
0 0 25 0.1899
15 -2 -14 0.1532
-15 1 13 0.1076
-11 3 20 0.1347
7 -19 -17 0.1666
0 -19 -22 0.1354
4 -19 -20 0.1418
5 -15 -22 0.1437
-2 -14 -25 0.1328
18 -6 0 0.2340
8 -15 -20 0.1441
7 -4 -23 0.1410
18 0 -5 0.1970
-9 -3 -24 0.1448
-1 -9 -26 0.1328
-11 8 20 0.1345
-1 -21 -19 0.1329
12 13 -11 0.2010
15 3 -12 0.1535

_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.266
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
-3.0661 -20.6349 -20.0753 -0.1999 -0.8351 0.5125
-16.7689 -0.0228 -13.2013 0.0405 0.1632 0.9858
-10.9192 19.3396 7.9728 0.2209 0.9177 0.3302
-5.8289 21.8305 14.1067 0.2335 0.9723 -0.0090
6.1223 18.8048 20.9110 0.1741 0.7285 -0.6626
12.9485 11.0333 19.6240 0.0795 0.3358 -0.9386
16.6586 0.7266 13.7171 -0.0331 -0.1326 -0.9906
16.9713 -6.4492 7.8198 -0.1060 -0.4365 -0.8934
-2.7589 7.8005 -21.8561 -0.7981 0.1910 0.5714
-16.7316 -11.2738 0.0703 0.6936 -0.1674 0.7007
3.6962 -7.2527 22.0417 0.7672 -0.1835 -0.6146
9.9941 -2.7765 21.4884 0.4841 -0.1152 -0.8674
17.6169 9.7777 4.6632 -0.5326 0.1289 -0.8365
9.1176 12.3967 -14.1949 -0.9687 0.2328 -0.0867
-9.8399 2.9058 -21.5467 -0.4929 0.1174 0.8621
0.3118 24.1940 -0.5149 -0.4769 0.8785 0.0277
-12.0794 -19.4754 -11.3939 0.3285 -0.6069 0.7237
4.0590 -22.0764 4.8059 0.4555 -0.8384 -0.2992
2.8287 -24.7044 -5.8743 0.1821 -0.9827 -0.0332
-17.1728 -6.0848 5.1543 0.7799 0.0605 0.6230
1.5505 -1.7862 24.7656 0.8183 0.0650 -0.5711
18.2605 5.9135 0.5326 -0.6175 -0.0476 -0.7851
-6.2606 18.7556 -9.7077 -0.4945 0.7187 0.4887
-5.4747 -21.8113 -17.4972 -0.0224 -0.8270 0.5618
1.3919 -24.1240 -12.9986 -0.0261 -0.9845 0.1736
-1.7286 24.8246 3.8476 -0.2838 0.9585 0.0274
-17.1166 -3.9954 6.7822 0.7939 0.1463 0.5902
-0.1233 0.0001 25.2063 0.8479 0.1577 -0.5061
14.6062 -1.5667 -14.3015 -0.8700 -0.3598 -0.3372
-15.3216 1.2751 12.8841 0.8485 0.3508 0.3962
-10.7504 2.7738 19.8427 0.9222 0.3818 0.0612
7.0532 -18.8892 -17.2998 -0.4305 -0.9022 0.0251
-0.3170 -18.5199 -22.1326 -0.3873 -0.8106 0.4392
3.7935 -19.1579 -19.9484 -0.4205 -0.8807 0.2181
4.9746 -15.4304 -22.0651 -0.5948 -0.7746 0.2152
-2.1754 -14.3778 -24.7276 -0.4980 -0.6477 0.5766
17.8617 -6.4499 0.4349 -0.3790 -0.4952 -0.7817
7.6941 -15.1705 -19.9780 -0.6079 -0.7920 0.0567
6.5305 -3.6647 -23.4986 -0.9067 -0.3752 0.1925
17.9713 0.2380 -4.9236 -0.6862 -0.2850 -0.6692
-9.1535 -3.4187 -23.8288 -0.4713 -0.1385 0.8710
-1.3452 -8.7429 -26.1288 -0.6737 -0.4621 0.5766
-10.6539 7.8326 19.7588 0.8224 0.5652 0.0652
-0.9992 -21.4361 -19.1674 -0.2140 -0.8891 0.4045
11.5605 12.6591 -11.1164 -0.9407 0.2256 -0.2534
15.0036 3.4714 -12.2114 -0.9052 -0.1681 -0.3902

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62261
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.053
_diffrn_reflns_theta_min         2.276
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00   9.00   0.50    7.99    --   21.94 -37.00  60.00   98
  2  ω    -14.00  19.00   0.50    7.99    --  -22.56 -57.00  60.00   66
  3  ω    -15.00  18.00   0.50    7.99    --  -22.56 -57.00  90.00   66
  4  ω    -41.00  20.00   0.50    7.99    --   21.94 -37.00 150.00  122
  5  ω    -21.00   5.00   0.50    7.99    --   21.94  57.00  60.00   52
  6  ω    -32.00  18.00   0.50    7.99    --  -22.56  80.00  72.00  100
  7  ω    -26.00   0.00   0.50    7.99    --   21.94  77.00 -30.00   52
  8  ω    -25.00   0.00   0.50    7.99    --   21.94  77.00 -60.00   50
  9  ω    -26.00   0.00   0.50    7.99    --   21.94  77.00-120.00   52
 10  ω    -26.00   7.00   0.50    7.99    --  -22.56  57.00 -90.00   66
 11  ω    -12.00  28.00   0.50    7.99    --  -22.56  19.00-180.00   80
 12  ω    -36.00  16.00   0.50    7.99    --   21.94 -37.00-180.00  104
 13  ω    -28.00  24.00   0.50    7.99    --   21.94 -80.00 -51.00  104
 14  ω    -39.00  26.00   0.50    7.99    --  -22.56 -80.00 -51.00  130
 15  ω     38.00  65.00   0.50    7.99    --   21.94 -80.00 -51.00   54
 16  ω    -42.00   4.00   0.50    7.99    --   21.94 -37.00-150.00   92
 17  ω    -41.00  18.00   0.50    7.99    --  -22.56 -37.00 -60.00  118
 18  ω    -74.00   1.00   0.50    7.99    --   21.94 -19.00 -90.00  150
 19  ω    -40.00   3.00   0.50    7.99    --   21.94 -82.00 -16.00   86
 20  ω    -52.00 -26.00   0.50    7.99    --   21.94 -19.00 120.00   52
 21  ω    -19.00   8.00   0.50    7.99    --   21.94  57.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0287598000
_diffrn_orient_matrix_UB_12      -0.0186280000
_diffrn_orient_matrix_UB_13      0.0334989000
_diffrn_orient_matrix_UB_21      -0.0146492000
_diffrn_orient_matrix_UB_22      0.0366318000
_diffrn_orient_matrix_UB_23      0.0061834000
_diffrn_orient_matrix_UB_31      -0.0428148000
_diffrn_orient_matrix_UB_32      0.0012655000
_diffrn_orient_matrix_UB_33      -0.0202885000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16908
_reflns_number_total             19985
_reflns_odcompleteness_completeness 99.93
_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 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         19985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.039
_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)+(0.0439P)²+5.8332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1084
_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 Me refined with riding coordinates:
 C02V(H27,H33,H34)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00G(H00G), C00H(H00H), C00S(H00S),
 C011(H011), C01A(H01J), C01K(H01Z), C01O(H3), C026(H026), C027(H027),
 C02A(H16), C02B(H22), C02D(H17), C02G(H02), C02H(H18), C02J(H19), C02L(H13),
 C02O(H23), C02P(H15), C02Q(H24), C02R(H20), C02S(H25), C02T(H26)
2.c Idealised Me refined as rotating group:
 C00V(H00B,H00C,H00D), C00X(H00E,H00F,H00I), C013(H01A,H01B,H01C), C014(H01D,
 H01E,H01F), C015(H01G,H01H,H01I), C01D(H01K,H01L,H01M), C01E(H01N,H01O,H01P),
 C01F(H01Q,H01R,H01S), C01H(H01T,H01U,H01V), C01I(H01W,H01X,H01Y), C01L(H01,H,
 HA), C01M(H1,HB,HC), C01N(H2,HD,HE), C01P(H4,HF,HG), C01Q(H5,HH,HI), C01R(H6,
 HJ,HK), C01T(H7,HL,HM), C01U(H8,HN,HO), C01V(H9,HP,HQ), C01W(H10,HR,HS),
 C01Y(H11,HT,HU), C01Z(H12,HV,HW), C021(H02A,H02B,H02C), C022(H02D,H02E,H02F),
 C023(H02G,H02H,H02I), C024(H02J,H02K,H02L), C025(H02M,H02N,H02O), C028(H02P,
 H02Q,H02R), C029(H02S,H02T,H02U), C02E(H02V,H02W,H02X), C02F(H02Y,HX,HY),
 C02K(H02Z,HZ,H28), C02N(H14,H29,H30), C02U(H21,H31,H32)
;
_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
Y01 Y 0.23167(2) 0.20848(2) 1.03562(2) 0.01409(5) Uani 1 1 d . . . . .
Y02 Y 0.29063(2) 0.20154(2) 0.61317(2) 0.01629(6) Uani 1 1 d . . . . .
O003 O 0.26784(12) 0.32589(9) 0.59776(9) 0.0186(3) Uani 1 1 d . . . . .
O004 O 0.23608(12) 0.33265(9) 0.98703(8) 0.0163(3) Uani 1 1 d . . . . .
N005 N 0.26828(14) 0.22008(10) 0.90178(10) 0.0157(4) Uani 1 1 d . . . . .
N006 N 0.23285(14) 0.21514(11) 0.73835(10) 0.0170(4) Uani 1 1 d . . . . .
C007 C 0.35389(17) 0.50635(12) 0.86941(12) 0.0166(4) Uani 1 1 d . . . . .
H007 H 0.361397 0.557871 0.869042 0.020 Uiso 1 1 calc R U . . .
C008 C 0.31826(17) 0.27870(12) 0.85833(12) 0.0161(4) Uani 1 1 d . . . . .
H008 H 0.349543 0.270361 0.814103 0.019 Uiso 1 1 calc R U . . .
C009 C 0.29588(16) 0.46077(12) 0.92905(12) 0.0151(4) Uani 1 1 d . . . . .
C00A C 0.38955(17) 0.40522(13) 0.81004(12) 0.0169(4) Uani 1 1 d . . . . .
H00A H 0.419501 0.386621 0.770655 0.020 Uiso 1 1 calc R U . . .
C00B C 0.28584(16) 0.38073(12) 0.93105(12) 0.0145(4) Uani 1 1 d . . . . .
C00C C 0.40265(17) 0.48067(13) 0.80901(12) 0.0172(4) Uani 1 1 d . . . . .
C00D C 0.33172(16) 0.35414(12) 0.86921(12) 0.0148(4) Uani 1 1 d . . . . .
C00E C 0.16242(17) 0.34859(13) 0.70051(12) 0.0167(4) Uani 1 1 d . . . . .
C00F C 0.21258(17) 0.37459(13) 0.62730(12) 0.0168(4) Uani 1 1 d . . . . .
C00G C 0.10177(18) 0.40071(14) 0.73304(12) 0.0199(5) Uani 1 1 d . . . . .
H00G H 0.068564 0.382159 0.780322 0.024 Uiso 1 1 calc R U . . .
C00H C 0.14049(19) 0.50200(14) 0.62464(13) 0.0227(5) Uani 1 1 d . . . . .
H00H H 0.132699 0.553861 0.599159 0.027 Uiso 1 1 calc R U . . .
C00I C 0.41956(17) 0.23222(13) 1.06215(13) 0.0195(5) Uani 1 1 d . . . . .
C00J C 0.47806(18) 0.23385(14) 0.55330(13) 0.0217(5) Uani 1 1 d . . . . .
C00K C 0.09067(19) 0.47763(14) 0.69681(13) 0.0223(5) Uani 1 1 d . . . . .
C00L C 0.03525(17) 0.23721(13) 1.02161(13) 0.0204(5) Uani 1 1 d . . . . .
C00M C 0.24195(17) 0.15003(13) 0.80176(12) 0.0177(4) Uani 1 1 d . . . . .
C00N C 0.24196(17) 0.49663(12) 0.98906(12) 0.0161(4) Uani 1 1 d . . . . .
C00O C 0.36373(17) 0.20729(13) 1.13287(13) 0.0203(5) Uani 1 1 d . . . . .
C00P C 0.34476(18) 0.12733(13) 1.14595(13) 0.0207(5) Uani 1 1 d . . . . .
C00Q C 0.45794(18) 0.10879(13) 0.62456(13) 0.0215(5) Uani 1 1 d . . . . .
C00R C 0.25890(17) 0.15270(12) 0.87497(12) 0.0167(4) Uani 1 1 d . . . . .
C00S C 0.17600(17) 0.27308(13) 0.74952(12) 0.0163(4) Uani 1 1 d . . . . .
H00S H 0.138986 0.264172 0.795865 0.020 Uiso 1 1 calc R U . . .
C00T C 0.20000(18) 0.45506(13) 0.58865(12) 0.0186(4) Uani 1 1 d . . . . .
C00U C 0.46544(19) 0.15623(14) 0.55030(13) 0.0227(5) Uani 1 1 d . . . . .
C00V C 0.27346(18) 0.45532(14) 1.06719(13) 0.0212(5) Uani 1 1 d . . . . .
H00B H 0.236342 0.477593 1.103692 0.032 Uiso 1 1 calc R U . . .
H00C H 0.344542 0.461346 1.068558 0.032 Uiso 1 1 calc R U . . .
H00D H 0.259191 0.401194 1.078159 0.032 Uiso 1 1 calc R U . . .
C00W C 0.38465(18) 0.10365(13) 1.08200(13) 0.0206(5) Uani 1 1 d . . . . .
C00X C 0.3429(2) 0.25392(15) 1.18983(14) 0.0272(5) Uani 1 1 d . . . . .
H00E H 0.335748 0.307846 1.164551 0.041 Uiso 1 1 calc R U . . .
H00F H 0.398057 0.246674 1.220854 0.041 Uiso 1 1 calc R U . . .
H00I H 0.281640 0.236890 1.220279 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.07472(18) 0.16471(13) 1.13725(13) 0.0216(5) Uani 1 1 d . . . . .
C00Z C 0.05222(18) 0.24087(13) 1.09419(13) 0.0208(5) Uani 1 1 d . . . . .
C010 C 0.04907(18) 0.15878(14) 1.01875(14) 0.0229(5) Uani 1 1 d . . . . .
C011 C 0.23660(19) 0.07731(13) 0.78753(14) 0.0230(5) Uani 1 1 d . . . . .
H011 H 0.227828 0.075307 0.739113 0.028 Uiso 1 1 calc R U . . .
C012 C 0.46786(17) 0.15695(13) 0.67325(13) 0.0198(5) Uani 1 1 d . . . . .
C013 C 0.12735(17) 0.49121(14) 0.98714(14) 0.0211(5) Uani 1 1 d . . . . .
H01A H 0.110668 0.438336 0.992316 0.032 Uiso 1 1 calc R U . . .
H01B H 0.107078 0.522922 0.940421 0.032 Uiso 1 1 calc R U . . .
H01C H 0.092674 0.508990 1.027497 0.032 Uiso 1 1 calc R U . . .
C014 C 0.3116(2) 0.07199(15) 1.21935(14) 0.0287(6) Uani 1 1 d . . . . .
H01D H 0.280054 0.100528 1.252893 0.043 Uiso 1 1 calc R U . . .
H01E H 0.369306 0.043324 1.240593 0.043 Uiso 1 1 calc R U . . .
H01F H 0.264191 0.036755 1.211470 0.043 Uiso 1 1 calc R U . . .
C015 C 0.0409(2) 0.31103(14) 1.12493(15) 0.0259(5) Uani 1 1 d . . . . .
H01G H 0.026472 0.294850 1.178210 0.039 Uiso 1 1 calc R U . . .
H01H H -0.013481 0.343783 1.103096 0.039 Uiso 1 1 calc R U . . .
H01I H 0.102575 0.339185 1.113098 0.039 Uiso 1 1 calc R U . . .
C016 C 0.2065(2) 0.11678(15) 0.53378(15) 0.0275(5) Uani 1 1 d . . . . .
C017 C 0.48054(18) 0.23424(13) 0.62877(13) 0.0207(5) Uani 1 1 d . . . . .
C018 C 0.10838(19) 0.21653(14) 0.56189(14) 0.0237(5) Uani 1 1 d . . . . .
C019 C 0.07412(18) 0.11403(13) 1.09022(14) 0.0226(5) Uani 1 1 d . . . . .
C01A C 0.26478(19) 0.08222(13) 0.92903(13) 0.0215(5) Uani 1 1 d . . . . .
H01J H 0.273869 0.083137 0.977705 0.026 Uiso 1 1 calc R U . . .
C01B C 0.43088(17) 0.16843(13) 1.03014(13) 0.0196(5) Uani 1 1 d . . . . .
C01C C 0.1758(2) 0.19571(15) 0.50656(15) 0.0267(5) Uani 1 1 d . . . . .
C01D C 0.2284(2) 0.44707(15) 0.45461(13) 0.0259(5) Uani 1 1 d . . . . .
H01K H 0.249010 0.393534 0.470873 0.039 Uiso 1 1 calc R U . . .
H01L H 0.262930 0.470085 0.406712 0.039 Uiso 1 1 calc R U . . .
H01M H 0.156742 0.450785 0.450676 0.039 Uiso 1 1 calc R U . . .
C01E C 0.4845(2) 0.12867(16) 0.75471(14) 0.0276(5) Uani 1 1 d . . . . .
H01N H 0.463203 0.168324 0.779434 0.041 Uiso 1 1 calc R U . . .
H01O H 0.555042 0.116575 0.759964 0.041 Uiso 1 1 calc R U . . .
H01P H 0.446044 0.083026 0.776816 0.041 Uiso 1 1 calc R U . . .
C01F C 0.0042(2) 0.30354(15) 0.95860(15) 0.0272(5) Uani 1 1 d . . . . .
H01Q H -0.029817 0.343151 0.978714 0.041 Uiso 1 1 calc R U . . .
H01R H -0.040489 0.285286 0.929742 0.041 Uiso 1 1 calc R U . . .
H01S H 0.063151 0.324481 0.927159 0.041 Uiso 1 1 calc R U . . .
C01G C 0.09923(19) 0.15120(15) 0.62446(14) 0.0242(5) Uani 1 1 d . . . . .
C01H C 0.47014(18) 0.30904(14) 1.03220(14) 0.0235(5) Uani 1 1 d . . . . .
H01T H 0.485405 0.318492 0.979142 0.035 Uiso 1 1 calc R U . . .
H01U H 0.531572 0.308085 1.055640 0.035 Uiso 1 1 calc R U . . .
H01V H 0.425702 0.349535 1.042708 0.035 Uiso 1 1 calc R U . . .
C01I C 0.4992(2) 0.30336(15) 0.65677(15) 0.0271(5) Uani 1 1 d . . . . .
H01W H 0.436929 0.332190 0.660685 0.041 Uiso 1 1 calc R U . . .
H01X H 0.547622 0.335809 0.622500 0.041 Uiso 1 1 calc R U . . .
H01Y H 0.524824 0.286262 0.705035 0.041 Uiso 1 1 calc R U . . .
C01J C 0.1595(2) 0.08937(14) 0.60693(15) 0.0260(5) Uani 1 1 d . . . . .
C01K C 0.2437(2) 0.00864(14) 0.84191(14) 0.0265(5) Uani 1 1 d . . . . .
H01Z H 0.239144 -0.038585 0.830455 0.032 Uiso 1 1 calc R U . . .
C01L C 0.49237(18) 0.16587(14) 0.95817(14) 0.0238(5) Uani 1 1 d . . . . .
H01 H 0.458932 0.134767 0.933283 0.036 Uiso 1 1 calc R U . . .
H H 0.558176 0.143704 0.969065 0.036 Uiso 1 1 calc R U . . .
HA H 0.499104 0.217518 0.926405 0.036 Uiso 1 1 calc R U . . .
C01M C 0.4957(2) 0.30127(16) 0.48582(15) 0.0323(6) Uani 1 1 d . . . . .
H1 H 0.432889 0.317475 0.464275 0.048 Uiso 1 1 calc R U . . .
HB H 0.543017 0.285932 0.449685 0.048 Uiso 1 1 calc R U . . .
HC H 0.522354 0.343437 0.500428 0.048 Uiso 1 1 calc R U . . .
C01N C 0.3958(2) 0.02019(14) 1.07845(15) 0.0278(5) Uani 1 1 d . . . . .
H2 H 0.333097 -0.005489 1.096638 0.042 Uiso 1 1 calc R U . . .
HD H 0.448111 -0.005382 1.108813 0.042 Uiso 1 1 calc R U . . .
HE H 0.413209 0.018416 1.027639 0.042 Uiso 1 1 calc R U . . .
C01O C 0.2578(2) 0.01117(13) 0.91395(14) 0.0260(5) Uani 1 1 d . . . . .
H3 H 0.262511 -0.034411 0.951719 0.031 Uiso 1 1 calc R U . . .
C01P C 0.0446(2) 0.28945(15) 0.55340(15) 0.0281(5) Uani 1 1 d . . . . .
H4 H 0.039236 0.304823 0.599342 0.042 Uiso 1 1 calc R U . . .
HF H -0.021606 0.280283 0.541522 0.042 Uiso 1 1 calc R U . . .
HG H 0.075357 0.329867 0.513924 0.042 Uiso 1 1 calc R U . . .
C01Q C 0.0248(2) 0.14545(17) 0.69154(16) 0.0314(6) Uani 1 1 d . . . . .
H5 H 0.041989 0.101172 0.730686 0.047 Uiso 1 1 calc R U . . .
HH H -0.041959 0.139966 0.678276 0.047 Uiso 1 1 calc R U . . .
HI H 0.026655 0.191545 0.708564 0.047 Uiso 1 1 calc R U . . .
C01R C 0.2645(2) 0.58274(13) 0.97579(14) 0.0246(5) Uani 1 1 d . . . . .
H6 H 0.229840 0.602130 1.015140 0.037 Uiso 1 1 calc R U . . .
HJ H 0.241897 0.611302 0.928652 0.037 Uiso 1 1 calc R U . . .
HK H 0.335990 0.588674 0.975268 0.037 Uiso 1 1 calc R U . . .
C01S C 0.25463(19) 0.48989(13) 0.51141(12) 0.0208(5) Uani 1 1 d . . . . .
C01T C 0.0833(2) 0.02694(14) 1.11372(17) 0.0321(6) Uani 1 1 d . . . . .
H7 H 0.116163 0.008503 1.073187 0.048 Uiso 1 1 calc R U . . .
HL H 0.017094 0.005596 1.126791 0.048 Uiso 1 1 calc R U . . .
HM H 0.122337 0.011164 1.156160 0.048 Uiso 1 1 calc R U . . .
C01U C -0.0118(2) 0.50171(15) 0.81002(14) 0.0282(6) Uani 1 1 d . . . . .
H8 H -0.045144 0.541160 0.830683 0.042 Uiso 1 1 calc R U . . .
HN H 0.038980 0.475565 0.841662 0.042 Uiso 1 1 calc R U . . .
HO H -0.060310 0.465046 0.806689 0.042 Uiso 1 1 calc R U . . .
C01V C 0.0214(2) 0.12711(17) 0.95597(16) 0.0321(6) Uani 1 1 d . . . . .
H9 H 0.041155 0.162776 0.908900 0.048 Uiso 1 1 calc R U . . .
HP H -0.050325 0.120312 0.960405 0.048 Uiso 1 1 calc R U . . .
HQ H 0.055701 0.078079 0.958633 0.048 Uiso 1 1 calc R U . . .
C01W C 0.36882(19) 0.48490(15) 0.51805(13) 0.0257(5) Uani 1 1 d . . . . .
H10 H 0.389115 0.431949 0.538830 0.038 Uiso 1 1 calc R U . . .
HR H 0.385207 0.515922 0.550072 0.038 Uiso 1 1 calc R U . . .
HS H 0.403717 0.503687 0.469419 0.038 Uiso 1 1 calc R U . . .
C01X C 0.4623(2) 0.53852(14) 0.74577(13) 0.0266(5) Uani 1 1 d . . . . .
C01Y C 0.5131(2) 0.50048(15) 0.68741(13) 0.0269(5) Uani 1 1 d . . . . .
H11 H 0.557603 0.459230 0.710710 0.040 Uiso 1 1 calc R U . . .
HT H 0.551177 0.538222 0.649655 0.040 Uiso 1 1 calc R U . . .
HU H 0.462557 0.479914 0.664906 0.040 Uiso 1 1 calc R U . . .
C01Z C 0.4844(2) 0.12873(18) 0.48029(15) 0.0346(6) Uani 1 1 d . . . . .
H12 H 0.461696 0.076614 0.489974 0.052 Uiso 1 1 calc R U . . .
HV H 0.555456 0.130094 0.464803 0.052 Uiso 1 1 calc R U . . .
HW H 0.448194 0.161945 0.441413 0.052 Uiso 1 1 calc R U . . .
C020 C 0.0371(2) 0.53823(15) 0.73337(14) 0.0293(6) Uani 1 1 d . . . . .
C021 C 0.4544(2) 0.02187(14) 0.64732(16) 0.0300(6) Uani 1 1 d . . . . .
H02A H 0.422005 0.005045 0.697049 0.045 Uiso 1 1 calc R U . . .
H02B H 0.521937 0.000382 0.646101 0.045 Uiso 1 1 calc R U . . .
H02C H 0.416906 0.004635 0.613358 0.045 Uiso 1 1 calc R U . . .
C022 C 0.2012(2) 0.24399(17) 0.42731(15) 0.0348(6) Uani 1 1 d . . . . .
H02D H 0.177621 0.296461 0.423021 0.052 Uiso 1 1 calc R U . . .
H02E H 0.168936 0.223014 0.393206 0.052 Uiso 1 1 calc R U . . .
H02F H 0.273074 0.243074 0.415528 0.052 Uiso 1 1 calc R U . . .
C023 C 0.0753(2) 0.14179(16) 1.22102(14) 0.0308(6) Uani 1 1 d . . . . .
H02G H 0.097553 0.088621 1.237327 0.046 Uiso 1 1 calc R U . . .
H02H H 0.008312 0.147907 1.243415 0.046 Uiso 1 1 calc R U . . .
H02I H 0.120453 0.174207 1.235749 0.046 Uiso 1 1 calc R U . . .
C024 C -0.0383(2) 0.58667(16) 0.68404(15) 0.0335(6) Uani 1 1 d . . . . .
H02J H -0.088953 0.553865 0.676296 0.050 Uiso 1 1 calc R U . . .
H02K H -0.004174 0.612357 0.636761 0.050 Uiso 1 1 calc R U . . .
H02L H -0.069674 0.624632 0.707644 0.050 Uiso 1 1 calc R U . . .
C025 C 0.2556(2) 0.06492(18) 0.48755(18) 0.0405(7) Uani 1 1 d . . . . .
H02M H 0.294234 0.095697 0.444637 0.061 Uiso 1 1 calc R U . . .
H02N H 0.204404 0.038545 0.471487 0.061 Uiso 1 1 calc R U . . .
H02O H 0.299567 0.027527 0.517137 0.061 Uiso 1 1 calc R U . . .
C026 C 0.7940(2) 0.20924(17) 1.17858(18) 0.0378(7) Uani 1 1 d . . . . .
H026 H 0.858421 0.221272 1.155202 0.045 Uiso 1 1 calc R U . . .
C027 C 0.6220(2) 0.17763(17) 1.1753(2) 0.0443(8) Uani 1 1 d . . . . .
H027 H 0.569376 0.168245 1.149657 0.053 Uiso 1 1 calc R U . . .
C028 C 0.2270(2) 0.57601(15) 0.48002(14) 0.0320(6) Uani 1 1 d . . . . .
H02P H 0.263557 0.595145 0.432054 0.048 Uiso 1 1 calc R U . . .
H02Q H 0.244591 0.604893 0.513592 0.048 Uiso 1 1 calc R U . . .
H02R H 0.155747 0.581797 0.474809 0.048 Uiso 1 1 calc R U . . .
C029 C 0.1580(2) 0.00519(15) 0.65001(17) 0.0363(7) Uani 1 1 d . . . . .
H02S H 0.225768 -0.013292 0.659259 0.054 Uiso 1 1 calc R U . . .
H02T H 0.129310 -0.024629 0.621431 0.054 Uiso 1 1 calc R U . . .
H02U H 0.117937 -0.000071 0.696760 0.054 Uiso 1 1 calc R U . . .
C02A C 0.2434(2) 0.5851(2) 0.23350(19) 0.0440(7) Uani 1 1 d . . . . .
H16 H 0.248662 0.531256 0.246322 0.053 Uiso 1 1 calc R U . . .
C02B C -0.1035(3) 0.1022(2) 0.5373(2) 0.0452(8) Uani 1 1 d . . . . .
H22 H -0.074833 0.058994 0.568949 0.054 Uiso 1 1 calc R U . . .
C02C C 0.7173(2) 0.19625(16) 1.1378(2) 0.0413(7) Uani 1 1 d . . . . .
C02D C 0.2996(3) 0.6290(2) 0.1700(2) 0.0512(9) Uani 1 1 d . . . . .
H17 H 0.342839 0.604345 0.140662 0.061 Uiso 1 1 calc R U . . .
C02E C 0.1188(2) 0.59384(17) 0.74291(17) 0.0388(7) Uani 1 1 d . . . . .
H02V H 0.086679 0.633815 0.763470 0.058 Uiso 1 1 calc R U . . .
H02W H 0.153528 0.616887 0.695096 0.058 Uiso 1 1 calc R U . . .
H02X H 0.166321 0.565024 0.776020 0.058 Uiso 1 1 calc R U . . .
C02F C 0.5439(3) 0.5751(2) 0.77740(18) 0.0506(10) Uani 1 1 d . . . . .
H02Y H 0.512444 0.604206 0.810490 0.076 Uiso 1 1 calc R U . . .
HX H 0.583350 0.609067 0.737108 0.076 Uiso 1 1 calc R U . . .
HY H 0.587068 0.535050 0.804401 0.076 Uiso 1 1 calc R U . . .
C02G C 0.7744(3) 0.2042(2) 1.2529(2) 0.0520(9) Uani 1 1 d . . . . .
H02 H 0.826711 0.213094 1.279142 0.062 Uiso 1 1 calc R U . . .
C02H C 0.1806(3) 0.6225(2) 0.27633(19) 0.0464(8) Uani 1 1 d . . . . .
H18 H 0.142187 0.594030 0.318101 0.056 Uiso 1 1 calc R U . . .
C02I C 0.2289(3) 0.7466(2) 0.1950(2) 0.0506(9) Uani 1 1 d . . . . .
C02J C 0.2908(3) 0.7067(2) 0.1518(2) 0.0524(9) Uani 1 1 d . . . . .
H19 H 0.327294 0.734881 0.108915 0.063 Uiso 1 1 calc R U . . .
C02K C 0.3892(3) 0.60165(19) 0.70735(18) 0.0561(10) Uani 1 1 d . . . . .
H02Z H 0.337526 0.578511 0.688326 0.084 Uiso 1 1 calc R U . . .
HZ H 0.425458 0.637725 0.666821 0.084 Uiso 1 1 calc R U . . .
H28 H 0.358778 0.628422 0.742727 0.084 Uiso 1 1 calc R U . . .
C02L C 0.6815(3) 0.1868(2) 1.2908(2) 0.0583(10) Uani 1 1 d . . . . .
H13 H 0.670116 0.184459 1.341400 0.070 Uiso 1 1 calc R U . . .
C02M C -0.2000(3) 0.1323(2) 0.5560(2) 0.0532(9) Uani 1 1 d . . . . .
C02N C 0.7373(3) 0.20210(19) 1.0573(2) 0.0578(10) Uani 1 1 d . . . . .
H14 H 0.737885 0.255705 1.030016 0.087 Uiso 1 1 calc R U . . .
H29 H 0.685357 0.176384 1.041303 0.087 Uiso 1 1 calc R U . . .
H30 H 0.801746 0.178028 1.048246 0.087 Uiso 1 1 calc R U . . .
C02O C -0.2372(3) 0.1963(2) 0.5076(2) 0.0573(10) Uani 1 1 d . . . . .
H23 H -0.300260 0.216361 0.520294 0.069 Uiso 1 1 calc R U . . .
C02P C 0.6065(3) 0.1732(2) 1.2516(3) 0.0606(11) Uani 1 1 d . . . . .
H15 H 0.542948 0.160537 1.276244 0.073 Uiso 1 1 calc R U . . .
C02Q C -0.0531(3) 0.1405(2) 0.4687(2) 0.0613(11) Uani 1 1 d . . . . .
H24 H 0.010181 0.121166 0.455298 0.074 Uiso 1 1 calc R U . . .
C02R C 0.1742(3) 0.7027(2) 0.2575(2) 0.0531(9) Uani 1 1 d . . . . .
H20 H 0.132201 0.727557 0.287438 0.064 Uiso 1 1 calc R U . . .
C02S C -0.1869(3) 0.2320(2) 0.4421(2) 0.0624(10) Uani 1 1 d . . . . .
H25 H -0.215337 0.275403 0.410508 0.075 Uiso 1 1 calc R U . . .
C02T C -0.0901(4) 0.2029(3) 0.4216(2) 0.0669(12) Uani 1 1 d . . . . .
H26 H -0.053835 0.226659 0.376744 0.080 Uiso 1 1 calc R U . . .
C02U C 0.2195(3) 0.8318(2) 0.1734(3) 0.0722(13) Uani 1 1 d . . . . .
H21 H 0.253970 0.852349 0.206696 0.108 Uiso 1 1 calc R U . . .
H31 H 0.149336 0.847161 0.176284 0.108 Uiso 1 1 calc R U . . .
H32 H 0.249043 0.851294 0.123156 0.108 Uiso 1 1 calc R U . . .
C02V C -0.2552(4) 0.0953(3) 0.6251(2) 0.0764(13) Uani 1 1 d . . . . .
H27 H -0.216620 0.051453 0.651192 0.115 Uiso 1 1 calc R U . . .
H33 H -0.267576 0.131322 0.655336 0.115 Uiso 1 1 calc R U . . .
H34 H -0.318541 0.078158 0.615181 0.115 Uiso 1 1 calc R U . . .


_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
Y01 O004 2.1681(15) . ?
Y01 N005 2.4471(18) . ?
Y01 C00I 2.668(2) . ?
Y01 C00L 2.661(2) . ?
Y01 C00O 2.637(2) . ?
Y01 C00P 2.720(2) . ?
Y01 C00W 2.740(2) . ?
Y01 C00Y 2.676(2) . ?
Y01 C00Z 2.628(2) . ?
Y01 C010 2.700(2) . ?
Y01 C019 2.703(2) . ?
Y01 C01B 2.709(2) . ?
Y02 O003 2.1762(15) . ?
Y02 N006 2.4515(18) . ?
Y02 C00J 2.655(2) . ?
Y02 C00Q 2.699(2) . ?
Y02 C00U 2.686(2) . ?
Y02 C012 2.701(2) . ?
Y02 C016 2.720(2) . ?
Y02 C017 2.680(2) . ?
Y02 C018 2.666(2) . ?
Y02 C01C 2.644(2) . ?
Y02 C01G 2.712(2) . ?
Y02 C01J 2.754(2) . ?
O003 C00F 1.308(3) . ?
O004 C00B 1.309(3) . ?
N005 C008 1.309(3) . ?
N005 C00R 1.435(3) . ?
N006 C00M 1.433(3) . ?
N006 C00S 1.301(3) . ?
C007 C009 1.383(3) . ?
C007 C00C 1.413(3) . ?
C008 C00D 1.438(3) . ?
C009 C00B 1.435(3) . ?
C009 C00N 1.533(3) . ?
C00A C00C 1.364(3) . ?
C00A C00D 1.420(3) . ?
C00B C00D 1.430(3) . ?
C00C C01X 1.531(3) . ?
C00E C00F 1.428(3) . ?
C00E C00G 1.419(3) . ?
C00E C00S 1.431(3) . ?
C00F C00T 1.439(3) . ?
C00G C00K 1.371(3) . ?
C00H C00K 1.407(3) . ?
C00H C00T 1.381(3) . ?
C00I C00O 1.420(3) . ?
C00I C01B 1.415(3) . ?
C00I C01H 1.506(3) . ?
C00J C00U 1.423(3) . ?
C00J C017 1.410(3) . ?
C00J C01M 1.504(3) . ?
C00K C020 1.537(3) . ?
C00L C00Z 1.410(3) . ?
C00L C010 1.420(3) . ?
C00L C01F 1.506(3) . ?
C00M C00R 1.416(3) . ?
C00M C011 1.400(3) . ?
C00N C00V 1.536(3) . ?
C00N C013 1.536(3) . ?
C00N C01R 1.534(3) . ?
C00O C00P 1.417(3) . ?
C00O C00X 1.510(3) . ?
C00P C00W 1.413(3) . ?
C00P C014 1.502(3) . ?
C00Q C00U 1.416(3) . ?
C00Q C012 1.423(3) . ?
C00Q C021 1.502(3) . ?
C00R C01A 1.395(3) . ?
C00T C01S 1.534(3) . ?
C00U C01Z 1.505(3) . ?
C00W C01B 1.421(3) . ?
C00W C01N 1.511(3) . ?
C00Y C00Z 1.421(3) . ?
C00Y C019 1.417(3) . ?
C00Y C023 1.505(3) . ?
C00Z C015 1.506(3) . ?
C010 C019 1.422(4) . ?
C010 C01V 1.508(3) . ?
C011 C01K 1.377(3) . ?
C012 C017 1.421(3) . ?
C012 C01E 1.502(3) . ?
C016 C01C 1.422(4) . ?
C016 C01J 1.414(4) . ?
C016 C025 1.510(4) . ?
C017 C01I 1.502(3) . ?
C018 C01C 1.412(4) . ?
C018 C01G 1.417(4) . ?
C018 C01P 1.501(4) . ?
C019 C01T 1.505(3) . ?
C01A C01O 1.381(3) . ?
C01B C01L 1.510(3) . ?
C01C C022 1.516(4) . ?
C01D C01S 1.533(3) . ?
C01G C01J 1.422(4) . ?
C01G C01Q 1.501(4) . ?
C01J C029 1.508(4) . ?
C01K C01O 1.384(4) . ?
C01S C01W 1.532(4) . ?
C01S C028 1.537(3) . ?
C01U C020 1.502(4) . ?
C01X C01Y 1.517(3) . ?
C01X C02F 1.533(4) . ?
C01X C02K 1.527(4) . ?
C020 C024 1.507(4) . ?
C020 C02E 1.561(4) . ?
C026 C02C 1.392(4) . ?
C026 C02G 1.362(5) . ?
C027 C02C 1.396(4) . ?
C027 C02P 1.396(6) . ?
C02A C02D 1.404(5) . ?
C02A C02H 1.370(5) . ?
C02B C02M 1.415(5) . ?
C02B C02Q 1.404(6) . ?
C02C C02N 1.473(5) . ?
C02D C02J 1.342(5) . ?
C02G C02L 1.369(5) . ?
C02H C02R 1.385(5) . ?
C02I C02J 1.395(5) . ?
C02I C02R 1.382(5) . ?
C02I C02U 1.472(5) . ?
C02L C02P 1.358(6) . ?
C02M C02O 1.362(5) . ?
C02M C02V 1.431(5) . ?
C02O C02S 1.348(6) . ?
C02Q C02T 1.331(6) . ?
C02S C02T 1.419(6) . ?

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
O004 Y01 N005 76.53(6) . . ?
O004 Y01 C00I 81.15(6) . . ?
O004 Y01 C00L 81.11(6) . . ?
O004 Y01 C00O 94.72(7) . . ?
O004 Y01 C00P 125.30(7) . . ?
O004 Y01 C00W 130.15(7) . . ?
O004 Y01 C00Y 113.56(7) . . ?
O004 Y01 C00Z 83.81(6) . . ?
O004 Y01 C010 108.55(7) . . ?
O004 Y01 C019 130.99(7) . . ?
O004 Y01 C01B 101.56(6) . . ?
N005 Y01 C00I 96.35(7) . . ?
N005 Y01 C00L 92.30(7) . . ?
N005 Y01 C00O 126.83(7) . . ?
N005 Y01 C00P 125.95(7) . . ?
N005 Y01 C00W 96.42(7) . . ?
N005 Y01 C00Y 136.12(7) . . ?
N005 Y01 C00Z 122.54(7) . . ?
N005 Y01 C010 85.60(7) . . ?
N005 Y01 C019 109.86(7) . . ?
N005 Y01 C01B 79.37(7) . . ?
C00I Y01 C00P 50.50(7) . . ?
C00I Y01 C00W 50.19(7) . . ?
C00I Y01 C00Y 126.86(7) . . ?
C00I Y01 C010 170.28(7) . . ?
C00I Y01 C019 141.70(7) . . ?
C00I Y01 C01B 30.51(7) . . ?
C00L Y01 C00I 157.86(7) . . ?
C00L Y01 C00P 135.51(7) . . ?
C00L Y01 C00W 148.71(7) . . ?
C00L Y01 C00Y 50.97(7) . . ?
C00L Y01 C010 30.71(7) . . ?
C00L Y01 C019 50.76(7) . . ?
C00L Y01 C01B 170.28(7) . . ?
C00O Y01 C00I 31.05(7) . . ?
C00O Y01 C00L 138.78(7) . . ?
C00O Y01 C00P 30.63(7) . . ?
C00O Y01 C00W 50.30(7) . . ?
C00O Y01 C00Y 95.83(7) . . ?
C00O Y01 C010 144.39(7) . . ?
C00O Y01 C019 114.46(8) . . ?
C00O Y01 C01B 50.70(7) . . ?
C00P Y01 C00W 30.00(7) . . ?
C00Y Y01 C00P 84.56(7) . . ?
C00Y Y01 C00W 105.34(7) . . ?
C00Y Y01 C010 50.52(8) . . ?
C00Y Y01 C019 30.53(7) . . ?
C00Y Y01 C01B 133.79(7) . . ?
C00Z Y01 C00I 133.28(7) . . ?
C00Z Y01 C00L 30.91(7) . . ?
C00Z Y01 C00O 107.98(7) . . ?
C00Z Y01 C00P 109.57(7) . . ?
C00Z Y01 C00W 135.18(7) . . ?
C00Z Y01 C00Y 31.06(7) . . ?
C00Z Y01 C010 50.81(7) . . ?
C00Z Y01 C019 50.91(7) . . ?
C00Z Y01 C01B 158.04(7) . . ?
C010 Y01 C00P 121.03(7) . . ?
C010 Y01 C00W 120.17(7) . . ?
C010 Y01 C019 30.51(8) . . ?
C010 Y01 C01B 142.03(7) . . ?
C019 Y01 C00P 91.21(7) . . ?
C019 Y01 C00W 98.15(7) . . ?
C019 Y01 C01B 127.45(7) . . ?
C01B Y01 C00P 50.02(7) . . ?
C01B Y01 C00W 30.23(7) . . ?
O003 Y02 N006 75.74(6) . . ?
O003 Y02 C00J 86.19(7) . . ?
O003 Y02 C00Q 132.57(7) . . ?
O003 Y02 C00U 115.94(7) . . ?
O003 Y02 C012 109.08(7) . . ?
O003 Y02 C016 124.87(7) . . ?
O003 Y02 C017 82.43(7) . . ?
O003 Y02 C018 81.56(7) . . ?
O003 Y02 C01C 94.17(7) . . ?
O003 Y02 C01G 102.76(7) . . ?
O003 Y02 C01J 130.94(7) . . ?
N006 Y02 C00J 121.83(7) . . ?
N006 Y02 C00Q 107.99(7) . . ?
N006 Y02 C00U 134.43(7) . . ?
N006 Y02 C012 84.00(7) . . ?
N006 Y02 C016 127.65(7) . . ?
N006 Y02 C017 91.63(7) . . ?
N006 Y02 C018 96.24(7) . . ?
N006 Y02 C01C 126.75(8) . . ?
N006 Y02 C01G 80.48(7) . . ?
N006 Y02 C01J 98.40(7) . . ?
C00J Y02 C00Q 50.74(7) . . ?
C00J Y02 C00U 30.89(7) . . ?
C00J Y02 C012 50.59(7) . . ?
C00J Y02 C016 108.18(8) . . ?
C00J Y02 C017 30.65(7) . . ?
C00J Y02 C018 135.50(8) . . ?
C00J Y02 C01G 157.61(8) . . ?
C00J Y02 C01J 132.50(8) . . ?
C00Q Y02 C012 30.56(7) . . ?
C00Q Y02 C016 91.13(8) . . ?
C00Q Y02 C01G 124.64(8) . . ?
C00Q Y02 C01J 95.98(8) . . ?
C00U Y02 C00Q 30.49(7) . . ?
C00U Y02 C012 50.44(7) . . ?
C00U Y02 C016 83.69(8) . . ?
C00U Y02 C01G 131.90(8) . . ?
C00U Y02 C01J 102.79(8) . . ?
C012 Y02 C016 121.21(8) . . ?
C012 Y02 C01G 139.68(7) . . ?
C012 Y02 C01J 118.80(7) . . ?
C016 Y02 C01J 29.92(8) . . ?
C017 Y02 C00Q 50.65(7) . . ?
C017 Y02 C00U 50.70(7) . . ?
C017 Y02 C012 30.62(7) . . ?
C017 Y02 C016 134.39(8) . . ?
C017 Y02 C01G 169.04(7) . . ?
C017 Y02 C01J 146.57(7) . . ?
C018 Y02 C00Q 141.54(7) . . ?
C018 Y02 C00U 128.17(8) . . ?
C018 Y02 C012 168.97(7) . . ?
C018 Y02 C016 50.53(8) . . ?
C018 Y02 C017 159.82(8) . . ?
C018 Y02 C01G 30.54(8) . . ?
C018 Y02 C01J 50.21(8) . . ?
C01C Y02 C00J 109.08(8) . . ?
C01C Y02 C00Q 116.01(8) . . ?
C01C Y02 C00U 97.38(8) . . ?
C01C Y02 C012 145.97(8) . . ?
C01C Y02 C016 30.71(8) . . ?
C01C Y02 C017 139.55(8) . . ?
C01C Y02 C018 30.83(8) . . ?
C01C Y02 C01G 50.45(8) . . ?
C01C Y02 C01J 50.18(8) . . ?
C01G Y02 C016 49.91(8) . . ?
C01G Y02 C01J 30.15(8) . . ?
C00F O003 Y02 139.62(14) . . ?
C00B O004 Y01 137.40(14) . . ?
C008 N005 Y01 121.17(14) . . ?
C008 N005 C00R 118.37(18) . . ?
C00R N005 Y01 118.40(13) . . ?
C00M N006 Y02 119.32(13) . . ?
C00S N006 Y02 122.84(15) . . ?
C00S N006 C00M 116.40(18) . . ?
C009 C007 C00C 125.0(2) . . ?
N005 C008 C00D 129.3(2) . . ?
C007 C009 C00B 117.91(19) . . ?
C007 C009 C00N 120.05(19) . . ?
C00B C009 C00N 122.01(19) . . ?
C00C C00A C00D 122.2(2) . . ?
O004 C00B C009 121.96(19) . . ?
O004 C00B C00D 120.08(19) . . ?
C00D C00B C009 117.95(19) . . ?
C007 C00C C01X 119.1(2) . . ?
C00A C00C C007 116.6(2) . . ?
C00A C00C C01X 124.2(2) . . ?
C00A C00D C008 114.93(19) . . ?
C00A C00D C00B 120.22(19) . . ?
C00B C00D C008 124.68(19) . . ?
C00F C00E C00S 124.6(2) . . ?
C00G C00E C00F 120.6(2) . . ?
C00G C00E C00S 114.5(2) . . ?
O003 C00F C00E 120.0(2) . . ?
O003 C00F C00T 122.3(2) . . ?
C00E C00F C00T 117.6(2) . . ?
C00K C00G C00E 121.9(2) . . ?
C00T C00H C00K 125.2(2) . . ?
C00O C00I Y01 73.25(13) . . ?
C00O C00I C01H 125.6(2) . . ?
C01B C00I Y01 76.33(13) . . ?
C01B C00I C00O 107.7(2) . . ?
C01B C00I C01H 126.2(2) . . ?
C01H C00I Y01 122.96(15) . . ?
C00U C00J Y02 75.73(14) . . ?
C00U C00J C01M 124.4(2) . . ?
C017 C00J Y02 75.62(13) . . ?
C017 C00J C00U 108.4(2) . . ?
C017 C00J C01M 127.0(2) . . ?
C01M C00J Y02 119.44(17) . . ?
C00G C00K C00H 116.5(2) . . ?
C00G C00K C020 123.8(2) . . ?
C00H C00K C020 119.4(2) . . ?
C00Z C00L Y01 73.26(13) . . ?
C00Z C00L C010 107.8(2) . . ?
C00Z C00L C01F 126.6(2) . . ?
C010 C00L Y01 76.17(14) . . ?
C010 C00L C01F 125.5(2) . . ?
C01F C00L Y01 118.26(15) . . ?
C00R C00M N006 126.48(19) . . ?
C011 C00M N006 115.3(2) . . ?
C011 C00M C00R 118.2(2) . . ?
C009 C00N C00V 111.48(18) . . ?
C009 C00N C013 108.53(18) . . ?
C009 C00N C01R 112.82(18) . . ?
C00V C00N C013 110.11(18) . . ?
C01R C00N C00V 106.81(19) . . ?
C01R C00N C013 106.97(19) . . ?
C00I C00O Y01 75.70(13) . . ?
C00I C00O C00X 125.9(2) . . ?
C00P C00O Y01 77.94(14) . . ?
C00P C00O C00I 108.2(2) . . ?
C00P C00O C00X 125.2(2) . . ?
C00X C00O Y01 120.32(16) . . ?
C00O C00P Y01 71.43(13) . . ?
C00O C00P C014 127.0(2) . . ?
C00W C00P Y01 75.79(13) . . ?
C00W C00P C00O 107.8(2) . . ?
C00W C00P C014 123.7(2) . . ?
C014 C00P Y01 129.39(17) . . ?
C00U C00Q Y02 74.21(13) . . ?
C00U C00Q C012 107.9(2) . . ?
C00U C00Q C021 126.0(2) . . ?
C012 C00Q Y02 74.78(13) . . ?
C012 C00Q C021 125.7(2) . . ?
C021 C00Q Y02 123.12(17) . . ?
C00M C00R N005 127.77(19) . . ?
C01A C00R N005 114.84(19) . . ?
C01A C00R C00M 117.4(2) . . ?
N006 C00S C00E 129.1(2) . . ?
C00F C00T C01S 121.9(2) . . ?
C00H C00T C00F 118.0(2) . . ?
C00H C00T C01S 120.0(2) . . ?
C00J C00U Y02 73.38(13) . . ?
C00J C00U C01Z 124.2(2) . . ?
C00Q C00U Y02 75.30(13) . . ?
C00Q C00U C00J 107.8(2) . . ?
C00Q C00U C01Z 126.2(2) . . ?
C01Z C00U Y02 129.11(18) . . ?
C00P C00W Y01 74.21(13) . . ?
C00P C00W C01B 108.2(2) . . ?
C00P C00W C01N 124.2(2) . . ?
C01B C00W Y01 73.65(13) . . ?
C01B C00W C01N 126.3(2) . . ?
C01N C00W Y01 128.40(17) . . ?
C00Z C00Y Y01 72.60(13) . . ?
C00Z C00Y C023 124.3(2) . . ?
C019 C00Y Y01 75.79(13) . . ?
C019 C00Y C00Z 107.8(2) . . ?
C019 C00Y C023 126.6(2) . . ?
C023 C00Y Y01 127.58(17) . . ?
C00L C00Z Y01 75.83(13) . . ?
C00L C00Z C00Y 108.4(2) . . ?
C00L C00Z C015 127.2(2) . . ?
C00Y C00Z Y01 76.34(13) . . ?
C00Y C00Z C015 124.2(2) . . ?
C015 C00Z Y01 117.96(15) . . ?
C00L C010 Y01 73.12(13) . . ?
C00L C010 C019 108.0(2) . . ?
C00L C010 C01V 125.0(2) . . ?
C019 C010 Y01 74.87(13) . . ?
C019 C010 C01V 125.9(2) . . ?
C01V C010 Y01 127.08(17) . . ?
C01K C011 C00M 123.0(2) . . ?
C00Q C012 Y02 74.66(13) . . ?
C00Q C012 C01E 125.3(2) . . ?
C017 C012 Y02 73.86(13) . . ?
C017 C012 C00Q 108.0(2) . . ?
C017 C012 C01E 125.5(2) . . ?
C01E C012 Y02 127.30(16) . . ?
C01C C016 Y02 71.69(14) . . ?
C01C C016 C025 126.2(3) . . ?
C01J C016 Y02 76.37(14) . . ?
C01J C016 C01C 107.8(2) . . ?
C01J C016 C025 124.0(2) . . ?
C025 C016 Y02 130.22(19) . . ?
C00J C017 Y02 73.73(14) . . ?
C00J C017 C012 107.9(2) . . ?
C00J C017 C01I 126.0(2) . . ?
C012 C017 Y02 75.52(13) . . ?
C012 C017 C01I 126.0(2) . . ?
C01I C017 Y02 119.31(16) . . ?
C01C C018 Y02 73.75(14) . . ?
C01C C018 C01G 107.7(2) . . ?
C01C C018 C01P 127.0(2) . . ?
C01G C018 Y02 76.54(14) . . ?
C01G C018 C01P 124.7(2) . . ?
C01P C018 Y02 122.76(16) . . ?
C00Y C019 Y01 73.68(13) . . ?
C00Y C019 C010 107.9(2) . . ?
C00Y C019 C01T 126.4(2) . . ?
C010 C019 Y01 74.62(13) . . ?
C010 C019 C01T 125.1(2) . . ?
C01T C019 Y01 124.17(17) . . ?
C01O C01A C00R 123.3(2) . . ?
C00I C01B Y01 73.17(13) . . ?
C00I C01B C00W 108.0(2) . . ?
C00I C01B C01L 126.4(2) . . ?
C00W C01B Y01 76.12(13) . . ?
C00W C01B C01L 125.1(2) . . ?
C01L C01B Y01 122.55(16) . . ?
C016 C01C Y02 77.60(14) . . ?
C016 C01C C022 124.3(2) . . ?
C018 C01C Y02 75.42(14) . . ?
C018 C01C C016 108.4(2) . . ?
C018 C01C C022 126.8(2) . . ?
C022 C01C Y02 119.91(17) . . ?
C018 C01G Y02 72.92(14) . . ?
C018 C01G C01J 108.3(2) . . ?
C018 C01G C01Q 124.7(2) . . ?
C01J C01G Y02 76.57(14) . . ?
C01J C01G C01Q 126.3(2) . . ?
C01Q C01G Y02 124.44(17) . . ?
C016 C01J Y02 73.71(14) . . ?
C016 C01J C01G 107.8(2) . . ?
C016 C01J C029 124.1(2) . . ?
C01G C01J Y02 73.28(13) . . ?
C01G C01J C029 126.9(3) . . ?
C029 C01J Y02 128.43(18) . . ?
C011 C01K C01O 118.8(2) . . ?
C01A C01O C01K 119.2(2) . . ?
C00T C01S C028 112.7(2) . . ?
C01D C01S C00T 111.0(2) . . ?
C01D C01S C028 107.3(2) . . ?
C01W C01S C00T 108.97(19) . . ?
C01W C01S C01D 110.1(2) . . ?
C01W C01S C028 106.7(2) . . ?
C00C C01X C02F 110.1(2) . . ?
C01Y C01X C00C 112.1(2) . . ?
C01Y C01X C02F 108.4(2) . . ?
C01Y C01X C02K 108.0(2) . . ?
C02K C01X C00C 108.6(2) . . ?
C02K C01X C02F 109.6(3) . . ?
C00K C020 C02E 107.9(2) . . ?
C01U C020 C00K 111.9(2) . . ?
C01U C020 C024 111.2(2) . . ?
C01U C020 C02E 107.0(2) . . ?
C024 C020 C00K 111.1(2) . . ?
C024 C020 C02E 107.5(2) . . ?
C02G C026 C02C 119.7(3) . . ?
C02C C027 C02P 119.5(3) . . ?
C02H C02A C02D 119.2(3) . . ?
C02Q C02B C02M 116.9(4) . . ?
C026 C02C C027 118.3(3) . . ?
C026 C02C C02N 120.2(3) . . ?
C027 C02C C02N 121.5(3) . . ?
C02J C02D C02A 119.9(3) . . ?
C026 C02G C02L 123.2(4) . . ?
C02A C02H C02R 120.1(3) . . ?
C02J C02I C02U 121.4(4) . . ?
C02R C02I C02J 117.3(3) . . ?
C02R C02I C02U 121.3(4) . . ?
C02D C02J C02I 122.3(3) . . ?
C02P C02L C02G 117.5(4) . . ?
C02B C02M C02V 119.4(4) . . ?
C02O C02M C02B 118.6(4) . . ?
C02O C02M C02V 122.1(4) . . ?
C02S C02O C02M 123.2(4) . . ?
C02L C02P C027 121.9(4) . . ?
C02T C02Q C02B 124.0(4) . . ?
C02I C02R C02H 121.3(3) . . ?
C02O C02S C02T 119.5(4) . . ?
C02Q C02T C02S 117.8(4) . . ?


_ins_header                      
;
TITL EC1-94Y-19Oct2021 in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073  13.292527  17.880035  18.607774  74.5883  84.3873  87.1882
ZERR   19.00   0.000000   0.000000   0.000000   0.0000   0.0000   0.0000
LATT  1
SFAC C H N O
UNIT 209.00 190.00 19.00 19.00
SIZE 0.27 0.39 0.46
TREF
HKLF 4
END
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.828
# start Validation Reply Form
_vrf_PLAT910_ec1-94y-19oct2021   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Due to the particular orientation of the beam stop and
required mounting, we occasionally get less reflections than anticpated
;
####################################################################### 
# 
# 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_ec-2-103gd-19oct2021
_database_code_depnum_ccdc_archive 'CCDC 2116668'
loop_
_audit_author_name
_audit_author_address
'Ernesto Castellanos'
;Department of Chemistry, Michigan State University, East Lansing
United States of America
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_ec-2-103gd-19oct2021 
;
PROBLEM: Check Calcd Resid. Dens.  1.50A   From Gd2             2.76 eA-3  
RESPONSE: We have done our best to reduce the absorption error in this data and 
the residual electron density is due to ripples from the absoption of the Gd atom.
;
# end Validation Reply Form
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H106 Gd2 N2 O2, 3(C7 H8)'
_chemical_formula_sum            'C97 H130 Gd2 N2 O2'
_chemical_formula_weight         1670.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         C76H106N2O2Gd2
_chemical_oxdiff_usercomment     EC-2-103Gd
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.29159(18)
_cell_length_b                   17.9159(3)
_cell_length_c                   18.6270(3)
_cell_angle_alpha                74.8284(11)
_cell_angle_beta                 84.4183(11)
_cell_angle_gamma                87.0897(10)
_cell_volume                     4259.29(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44106
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.0440
_cell_measurement_theta_min      2.2020
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -1 0.0485
2 0 1 0.0587
-1 -1 2 0.0308
1 1 -2 0.0442
2 1 -1 0.0509
-2 -1 1 0.0306
0 2 1 0.0589
0 -2 -1 0.0399
2 1 2 0.0542
-1 0 5 0.0221
-2 -3 -5 0.0589
3 5 3 0.0415
1 -2 5 0.0361
0 -4 -5 0.0479
-1 3 5 0.0337
3 5 -1 0.0467
3 -5 -5 0.0449
3 -5 0 0.0473
-5 5 1 0.0642
-1 -1 -1 0.0450

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.07
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
-2.0020 0.0022 -1.0042 -0.0055 0.1043 0.0379
2.0020 -0.0022 1.0042 0.0055 -0.1043 -0.0379
-1.0030 -0.9992 2.0001 0.0001 -0.0159 0.1135
1.0030 0.9992 -2.0001 -0.0001 0.0159 -0.1135
2.0036 0.9981 -0.9976 0.0098 -0.0470 -0.1175
-2.0036 -0.9981 0.9976 -0.0098 0.0470 0.1175
-0.0011 2.0012 1.0004 0.0806 0.0065 -0.0096
0.0011 -2.0012 -1.0004 -0.0806 -0.0065 0.0096
2.0010 0.9984 2.0048 0.0530 -0.1118 -0.0277
-1.0058 0.0017 5.0023 0.0763 -0.0667 0.1835
-1.9981 -2.9999 -5.0068 -0.1623 0.1484 -0.0225
3.0010 4.9996 3.0065 0.1953 -0.1184 -0.1108
0.9973 -2.0018 5.0060 0.0013 -0.1775 0.1553
0.0049 -4.0027 -5.0033 -0.2043 0.0517 -0.0705
-1.0062 3.0033 5.0018 0.1756 -0.0244 0.1242
3.0045 4.9992 -0.9967 0.1377 -0.0320 -0.2305
3.0093 -5.0068 -4.9981 -0.2506 -0.0864 -0.1524
3.0049 -5.0063 0.0059 -0.1787 -0.1944 -0.0028
-5.0086 5.0087 0.9915 0.2020 0.2554 0.1005
-1.0004 -0.9995 -1.0023 -0.0430 0.0489 0.0238

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74383
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.206
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  67.00   0.50   12.00    --   -5.53  54.00-164.00  170
  2  ω    -77.00   2.00   0.50   12.00    --   -5.53 -54.00  51.00  158
  3  ω      2.00  28.00   0.50   12.00    --    4.99 -77.00 120.00   52
  4  ω    -10.00  18.00   0.50   12.00    --    4.99 -57.00 -90.00   56
  5  ω     -7.00  19.00   0.50   12.00    --    4.99 -57.00 150.00   52
  6  ω     -9.00  17.00   0.50   12.00    --    4.99  53.00  45.18   52
  7  ω     -9.00  16.00   0.50   12.00    --    4.99  52.00  -9.63   50
  8  ω    -21.00   5.00   0.50   12.00    --   -5.53 -51.00-106.36   52
  9  ω    -27.00  -1.00   0.50   12.00    --   -5.53  77.00 -30.00   52
 10  ω    -37.00  -5.00   0.50   12.00    --   -5.53 -37.00 150.00   64
 11  ω    -42.00 -16.00   0.50   12.00    --   -5.53 -37.00 120.00   52
 12  ω    -18.00  39.00   0.50   12.00    --   -5.53  37.00 120.00  114
 13  ω    -41.00   7.00   0.50   12.00    --   -5.53 -37.00-120.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0044124000
_diffrn_orient_matrix_UB_12      0.0330688000
_diffrn_orient_matrix_UB_13      0.0143641000
_diffrn_orient_matrix_UB_21      -0.0412228000
_diffrn_orient_matrix_UB_22      0.0140561000
_diffrn_orient_matrix_UB_23      -0.0216191000
_diffrn_orient_matrix_UB_31      -0.0339189000
_diffrn_orient_matrix_UB_32      -0.0197655000
_diffrn_orient_matrix_UB_33      0.0298677000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17833
_reflns_number_total             21857
_reflns_odcompleteness_completeness 99.90
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.462
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         21857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+6.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0874
_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 Me refined with riding coordinates:
 C7S(H7SA,H7SB,H7SC)
2.b Aromatic/amide H refined with riding coordinates:
 C61(H61), C46(H46), C67(H67), C52(H52), C45(H45), C010(H010), C44(H44),
 C43(H43), C65(H65), C50(H50), C13S(H13S), C21S(H21S), C12S(H12S), C4S(H4S),
 C5S(H5S), C9S(H9S), C10S(H10S), C2S(H2S), C11S(H11S), C3S(H3S), C17S(H17S),
 C20S(H20S), C18S(H18S), C6S(H6S), C19S(H19S)
2.c Idealised Me refined as rotating group:
 C75(H75A,H75B,H75C), C54(H54A,H54B,H54C), C73(H73A,H73B,H73C), C37(H37A,H37B,
 H37C), C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C40(H40A,H40B,H40C), C16(H16A,
 H16B,H16C), C28(H28A,H28B,H28C), C39(H39A,H39B,H39C), C9(H9A,H9B,H9C),
 C27(H27A,H27B,H27C), C10(H10A,H10B,H10C), C69(H69A,H69B,H69C), C74(H74A,H74B,
 H74C), C38(H38A,H38B,H38C), C60(H60A,H60B,H60C), C59(H59A,H59B,H59C), C6(H6A,
 H6B,H6C), C30(H30A,H30B,H30C), C7(H7A,H7B,H7C), C29(H29A,H29B,H29C), C17(H17A,
 H17B,H17C), C36(H36A,H36B,H36C), C19(H19A,H19B,H19C), C56(H56A,H56B,H56C),
 C71(H71A,H71B,H71C), C8(H8A,H8B,H8C), C58(H58A,H58B,H58C), C55(H55A,H55B,H55C),
  C70(H70A,H70B,H70C), C20(H20A,H20B,H20C), C15S(H15A,H15B,H15C), C22S(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
Gd2 Gd 0.23098(2) 0.70800(2) 0.53541(2) 0.01314(4) Uani 1 1 d . . . . .
Gd1 Gd 0.29265(2) 0.70187(2) 0.11149(2) 0.01570(4) Uani 1 1 d . . . . .
O2 O 0.23580(15) 0.83394(11) 0.48556(10) 0.0161(4) Uani 1 1 d . . . . .
O1 O 0.26773(15) 0.82796(11) 0.09692(11) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.26867(18) 0.72185(13) 0.39953(13) 0.0161(5) Uani 1 1 d . . . . .
N1 N 0.23179(18) 0.71717(13) 0.23742(13) 0.0169(5) Uani 1 1 d . . . . .
C63 C 0.2863(2) 0.88197(15) 0.42996(14) 0.0141(5) Uani 1 1 d . . . . .
C62 C 0.3324(2) 0.85516(16) 0.36812(15) 0.0158(5) Uani 1 1 d . . . . .
C61 C 0.3190(2) 0.78028(16) 0.35674(15) 0.0163(5) Uani 1 1 d . . . . .
H61 H 0.351248 0.771950 0.311602 0.020 Uiso 1 1 calc R U . . .
C48 C 0.2126(2) 0.87651(16) 0.12659(15) 0.0170(5) Uani 1 1 d . . . . .
C47 C 0.1622(2) 0.85069(16) 0.19993(15) 0.0166(5) Uani 1 1 d . . . . .
C46 C 0.1752(2) 0.77522(16) 0.24845(15) 0.0176(5) Uani 1 1 d . . . . .
H46 H 0.136993 0.766126 0.295599 0.021 Uiso 1 1 calc R U . . .
C32 C 0.0457(2) 0.65893(18) 0.51853(17) 0.0221(6) Uani 1 1 d . . . . .
C21 C 0.4206(2) 0.73142(17) 0.56308(16) 0.0195(6) Uani 1 1 d . . . . .
C22 C 0.4325(2) 0.66736(17) 0.53104(16) 0.0184(6) Uani 1 1 d . . . . .
C67 C 0.3908(2) 0.90643(16) 0.30951(15) 0.0171(5) Uani 1 1 d . . . . .
H67 H 0.421637 0.887635 0.269237 0.020 Uiso 1 1 calc R U . . .
C25 C 0.3656(2) 0.70633(16) 0.63278(16) 0.0186(6) Uani 1 1 d . . . . .
C42 C 0.2594(2) 0.65466(16) 0.37331(15) 0.0163(5) Uani 1 1 d . . . . .
C75 C 0.2740(2) 0.95503(17) 0.56665(16) 0.0203(6) Uani 1 1 d . . . . .
H75A H 0.257548 0.900253 0.577814 0.030 Uiso 1 1 calc R U . . .
H75B H 0.237638 0.978304 0.604110 0.030 Uiso 1 1 calc R U . . .
H75C H 0.346965 0.959673 0.567676 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4630(2) 0.60915(17) 0.12385(17) 0.0209(6) Uani 1 1 d . . . . .
C72 C 0.2425(2) 0.99704(16) 0.48905(15) 0.0162(5) Uani 1 1 d . . . . .
C35 C 0.0492(2) 0.74074(17) 0.59379(16) 0.0194(6) Uani 1 1 d . . . . .
C5 C 0.4714(2) 0.65707(17) 0.17314(16) 0.0202(6) Uani 1 1 d . . . . .
C49 C 0.2000(2) 0.95668(16) 0.08839(15) 0.0176(5) Uani 1 1 d . . . . .
C52 C 0.1025(2) 0.90249(17) 0.23270(15) 0.0185(6) Uani 1 1 d . . . . .
H52 H 0.068640 0.883568 0.280932 0.022 Uiso 1 1 calc R U . . .
C41 C 0.2408(2) 0.65170(16) 0.30053(15) 0.0168(5) Uani 1 1 d . . . . .
C33 C 0.0698(2) 0.61430(17) 0.58970(18) 0.0229(6) Uani 1 1 d . . . . .
C45 C 0.2348(2) 0.57945(17) 0.28605(16) 0.0215(6) Uani 1 1 d . . . . .
H45 H 0.225066 0.577557 0.236708 0.026 Uiso 1 1 calc R U . . .
C64 C 0.2970(2) 0.96155(15) 0.42859(15) 0.0149(5) Uani 1 1 d . . . . .
C3 C 0.4712(2) 0.65693(18) 0.04985(16) 0.0215(6) Uani 1 1 d . . . . .
C54 C 0.3692(2) 0.98505(19) 0.01708(16) 0.0244(6) Uani 1 1 d . . . . .
H54A H 0.389261 0.930917 0.038101 0.037 Uiso 1 1 calc R U . . .
H54B H 0.386986 1.016432 0.049653 0.037 Uiso 1 1 calc R U . . .
H54C H 0.404453 1.003904 -0.032666 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3864(2) 0.60275(17) 0.58251(17) 0.0200(6) Uani 1 1 d . . . . .
C1 C 0.4848(2) 0.73438(17) 0.12887(16) 0.0204(6) Uani 1 1 d . . . . .
C73 C 0.1281(2) 0.99208(17) 0.48629(17) 0.0209(6) Uani 1 1 d . . . . .
H73A H 0.110759 0.938164 0.492145 0.031 Uiso 1 1 calc R U . . .
H73B H 0.108211 1.023830 0.438175 0.031 Uiso 1 1 calc R U . . .
H73C H 0.092170 1.011073 0.526786 0.031 Uiso 1 1 calc R U . . .
C34 C 0.0707(2) 0.66509(17) 0.63703(17) 0.0214(6) Uani 1 1 d . . . . .
C010 C 0.2660(2) 0.58411(17) 0.42695(16) 0.0212(6) Uani 1 1 d . . . . .
H010 H 0.276767 0.584916 0.476414 0.025 Uiso 1 1 calc R U . . .
C37 C 0.0195(3) 0.6273(2) 0.4550(2) 0.0340(8) Uani 1 1 d . . . . .
H37A H 0.034147 0.665993 0.407441 0.051 Uiso 1 1 calc R U . . .
H37B H -0.052498 0.615507 0.461468 0.051 Uiso 1 1 calc R U . . .
H37C H 0.059958 0.580074 0.454864 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2424(3) 0.51091(17) 0.34018(17) 0.0247(6) Uani 1 1 d . . . . .
H44 H 0.237193 0.462839 0.328402 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1000(2) 0.64984(18) 0.12126(17) 0.0234(6) Uani 1 1 d . . . . .
C43 C 0.2577(3) 0.51311(17) 0.41209(17) 0.0248(6) Uani 1 1 d . . . . .
H43 H 0.262350 0.466600 0.450561 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4833(2) 0.73380(17) 0.05322(16) 0.0217(6) Uani 1 1 d . . . . .
C26 C 0.4712(2) 0.80779(18) 0.53280(18) 0.0243(6) Uani 1 1 d . . . . .
H26A H 0.483133 0.818454 0.478359 0.036 Uiso 1 1 calc R U . . .
H26B H 0.535957 0.805840 0.554419 0.036 Uiso 1 1 calc R U . . .
H26C H 0.427617 0.848878 0.545884 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1621(3) 0.50470(19) 0.1455(2) 0.0330(8) Uani 1 1 d . . . . .
H18A H 0.231664 0.487043 0.155093 0.049 Uiso 1 1 calc R U . . .
H18B H 0.134438 0.473908 0.115948 0.049 Uiso 1 1 calc R U . . .
H18C H 0.120651 0.498482 0.193040 0.049 Uiso 1 1 calc R U . . .
C40 C 0.0393(2) 0.81146(19) 0.62373(18) 0.0264(7) Uani 1 1 d . . . . .
H40A H 0.031487 0.795511 0.678428 0.040 Uiso 1 1 calc R U . . .
H40B H -0.020077 0.842591 0.605236 0.040 Uiso 1 1 calc R U . . .
H40C H 0.100082 0.842263 0.607007 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2080(3) 0.61731(19) 0.03024(18) 0.0266(7) Uani 1 1 d . . . . .
C24 C 0.3463(2) 0.62655(17) 0.64627(16) 0.0211(6) Uani 1 1 d . . . . .
C11 C 0.1095(3) 0.71545(18) 0.05918(17) 0.0244(6) Uani 1 1 d . . . . .
C16 C 0.0450(3) 0.7883(2) 0.05164(19) 0.0291(7) Uani 1 1 d . . . . .
H16A H 0.040060 0.803587 0.098673 0.044 Uiso 1 1 calc R U . . .
H16B H -0.022762 0.778815 0.039930 0.044 Uiso 1 1 calc R U . . .
H16C H 0.075767 0.829707 0.011403 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1613(3) 0.58871(18) 0.10295(18) 0.0266(7) Uani 1 1 d . . . . .
C66 C 0.4043(2) 0.98180(16) 0.30887(15) 0.0171(5) Uani 1 1 d . . . . .
C28 C 0.3963(3) 0.51993(17) 0.57821(18) 0.0260(7) Uani 1 1 d . . . . .
H28A H 0.332052 0.494193 0.596881 0.039 Uiso 1 1 calc R U . . .
H28B H 0.449799 0.493218 0.608749 0.039 Uiso 1 1 calc R U . . .
H28C H 0.413365 0.518455 0.526217 0.039 Uiso 1 1 calc R U . . .
C53 C 0.2546(2) 0.99114(17) 0.01106(15) 0.0199(6) Uani 1 1 d . . . . .
C39 C 0.0732(3) 0.6419(2) 0.72067(17) 0.0292(7) Uani 1 1 d . . . . .
H39A H 0.094272 0.587278 0.736927 0.044 Uiso 1 1 calc R U . . .
H39B H 0.005653 0.649404 0.744341 0.044 Uiso 1 1 calc R U . . .
H39C H 0.121296 0.673818 0.735132 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0322(2) 0.73739(18) 0.52101(17) 0.0215(6) Uani 1 1 d . . . . .
C65 C 0.3554(2) 1.00689(16) 0.36962(15) 0.0168(5) Uani 1 1 d . . . . .
H65 H 0.363381 1.059229 0.369807 0.020 Uiso 1 1 calc R U . . .
C9 C 0.4581(3) 0.52217(18) 0.1465(2) 0.0307(7) Uani 1 1 d . . . . .
H9A H 0.424259 0.505274 0.196941 0.046 Uiso 1 1 calc R U . . .
H9B H 0.526810 0.499608 0.145756 0.046 Uiso 1 1 calc R U . . .
H9C H 0.420071 0.505056 0.111424 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4936(2) 0.66550(18) 0.45857(17) 0.0237(6) Uani 1 1 d . . . . .
H27A H 0.458542 0.635043 0.432453 0.036 Uiso 1 1 calc R U . . .
H27B H 0.560449 0.641847 0.469270 0.036 Uiso 1 1 calc R U . . .
H27C H 0.501415 0.718389 0.427045 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4861(2) 0.6288(2) 0.25430(17) 0.0275(7) Uani 1 1 d . . . . .
H10A H 0.463189 0.669005 0.279531 0.041 Uiso 1 1 calc R U . . .
H10B H 0.558006 0.616627 0.260536 0.041 Uiso 1 1 calc R U . . .
H10C H 0.446928 0.582146 0.276115 0.041 Uiso 1 1 calc R U . . .
C51 C 0.0921(2) 0.97947(17) 0.19683(16) 0.0208(6) Uani 1 1 d . . . . .
C69 C 0.5145(3) 1.00178(19) 0.18713(16) 0.0257(7) Uani 1 1 d . . . . .
H69A H 0.561343 0.960217 0.209838 0.039 Uiso 1 1 calc R U . . .
H69B H 0.551737 1.040690 0.148045 0.039 Uiso 1 1 calc R U . . .
H69C H 0.462330 0.980288 0.165196 0.039 Uiso 1 1 calc R U . . .
C50 C 0.1416(2) 1.00359(17) 0.12468(16) 0.0218(6) Uani 1 1 d . . . . .
H50 H 0.134039 1.056563 0.098891 0.026 Uiso 1 1 calc R U . . .
C74 C 0.2661(3) 1.08256(17) 0.47615(17) 0.0245(6) Uani 1 1 d . . . . .
H74A H 0.229043 1.102912 0.515377 0.037 Uiso 1 1 calc R U . . .
H74B H 0.245438 1.111691 0.427328 0.037 Uiso 1 1 calc R U . . .
H74C H 0.338861 1.087804 0.477504 0.037 Uiso 1 1 calc R U . . .
C68 C 0.4650(3) 1.03917(17) 0.24649(16) 0.0240(6) Uani 1 1 d . . . . .
C38 C 0.0800(3) 0.52703(18) 0.6135(2) 0.0326(8) Uani 1 1 d . . . . .
H38A H 0.111163 0.508036 0.571551 0.049 Uiso 1 1 calc R U . . .
H38B H 0.012902 0.504997 0.629068 0.049 Uiso 1 1 calc R U . . .
H38C H 0.122492 0.511498 0.655362 0.049 Uiso 1 1 calc R U . . .
C60 C -0.0394(3) 1.0871(2) 0.18428(18) 0.0317(8) Uani 1 1 d . . . . .
H60A H -0.005512 1.114166 0.136057 0.048 Uiso 1 1 calc R U . . .
H60B H -0.073072 1.124987 0.208759 0.048 Uiso 1 1 calc R U . . .
H60C H -0.089710 1.052593 0.176333 0.048 Uiso 1 1 calc R U . . .
C59 C -0.0122(2) 1.00268(19) 0.31035(17) 0.0251(6) Uani 1 1 d . . . . .
H59A H -0.061187 0.965292 0.306213 0.038 Uiso 1 1 calc R U . . .
H59B H -0.047117 1.042754 0.331266 0.038 Uiso 1 1 calc R U . . .
H59C H 0.039072 0.976059 0.343172 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5024(3) 0.80326(19) 0.15743(19) 0.0282(7) Uani 1 1 d . . . . .
H6A H 0.439578 0.834219 0.158269 0.042 Uiso 1 1 calc R U . . .
H6B H 0.555070 0.834864 0.124576 0.042 Uiso 1 1 calc R U . . .
H6C H 0.524089 0.785630 0.208078 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3438(3) 0.75250(19) 0.69052(17) 0.0261(7) Uani 1 1 d . . . . .
H30A H 0.337244 0.807599 0.665178 0.039 Uiso 1 1 calc R U . . .
H30B H 0.399510 0.744394 0.722811 0.039 Uiso 1 1 calc R U . . .
H30C H 0.280731 0.735298 0.720824 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5011(3) 0.8021(2) -0.01411(18) 0.0328(8) Uani 1 1 d . . . . .
H7A H 0.437573 0.817408 -0.037387 0.049 Uiso 1 1 calc R U . . .
H7B H 0.551789 0.787589 -0.050216 0.049 Uiso 1 1 calc R U . . .
H7C H 0.525280 0.845572 0.001706 0.049 Uiso 1 1 calc R U . . .
C57 C 0.0385(3) 1.03974(18) 0.23358(17) 0.0240(6) Uani 1 1 d . . . . .
C29 C 0.3113(3) 0.57134(19) 0.71916(17) 0.0284(7) Uani 1 1 d . . . . .
H29A H 0.277736 0.600463 0.752938 0.043 Uiso 1 1 calc R U . . .
H29B H 0.369601 0.542113 0.741827 0.043 Uiso 1 1 calc R U . . .
H29C H 0.263594 0.535452 0.710230 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0251(3) 0.6438(2) 0.18801(19) 0.0303(7) Uani 1 1 d . . . . .
H17A H 0.035810 0.594377 0.224658 0.045 Uiso 1 1 calc R U . . .
H17B H -0.043664 0.646687 0.172484 0.045 Uiso 1 1 calc R U . . .
H17C H 0.034168 0.686453 0.210512 0.045 Uiso 1 1 calc R U . . .
C36 C 0.0020(2) 0.80351(19) 0.45798(18) 0.0275(7) Uani 1 1 d . . . . .
H36A H -0.035022 0.843174 0.478329 0.041 Uiso 1 1 calc R U . . .
H36B H -0.041272 0.784666 0.427165 0.041 Uiso 1 1 calc R U . . .
H36C H 0.062755 0.825816 0.427344 0.041 Uiso 1 1 calc R U . . .
C14S C 0.7174(3) 0.69519(19) 0.6373(2) 0.0362(8) Uani 1 1 d . . . . .
C19 C 0.2595(3) 0.5667(2) -0.0163(2) 0.0400(9) Uani 1 1 d . . . . .
H19A H 0.301418 0.598560 -0.058298 0.060 Uiso 1 1 calc R U . . .
H19B H 0.208333 0.541331 -0.035490 0.060 Uiso 1 1 calc R U . . .
H19C H 0.302290 0.527374 0.014481 0.060 Uiso 1 1 calc R U . . .
C56 C 0.2268(3) 0.94854(19) -0.04572(16) 0.0250(6) Uani 1 1 d . . . . .
H56A H 0.153659 0.953352 -0.049747 0.038 Uiso 1 1 calc R U . . .
H56B H 0.246669 0.893739 -0.029012 0.038 Uiso 1 1 calc R U . . .
H56C H 0.262371 0.971390 -0.094576 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1764(3) 0.69543(18) 0.00463(19) 0.0272(7) Uani 1 1 d . . . . .
C71 C 0.5474(3) 1.0738(2) 0.2793(2) 0.0408(10) Uani 1 1 d . . . . .
H71A H 0.515701 1.102894 0.313737 0.061 Uiso 1 1 calc R U . . .
H71B H 0.588208 1.108607 0.238803 0.061 Uiso 1 1 calc R U . . .
H71C H 0.590791 1.032099 0.306262 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4903(3) 0.6293(2) -0.02034(19) 0.0355(8) Uani 1 1 d . . . . .
H8A H 0.465816 0.576588 -0.010751 0.053 Uiso 1 1 calc R U . . .
H8B H 0.562948 0.629599 -0.035561 0.053 Uiso 1 1 calc R U . . .
H8C H 0.454364 0.663735 -0.060269 0.053 Uiso 1 1 calc R U . . .
C58 C 0.1190(3) 1.0943(2) 0.2431(2) 0.0342(8) Uani 1 1 d . . . . .
H58A H 0.168173 1.064747 0.276246 0.051 Uiso 1 1 calc R U . . .
H58B H 0.086326 1.134567 0.264955 0.051 Uiso 1 1 calc R U . . .
H58C H 0.153785 1.118472 0.194320 0.051 Uiso 1 1 calc R U . . .
C55 C 0.2275(3) 1.07709(18) -0.02027(17) 0.0297(7) Uani 1 1 d . . . . .
H55A H 0.263584 1.096030 -0.069726 0.045 Uiso 1 1 calc R U . . .
H55B H 0.247272 1.106638 0.013330 0.045 Uiso 1 1 calc R U . . .
H55C H 0.154488 1.083476 -0.024424 0.045 Uiso 1 1 calc R U . . .
C13S C 0.7932(3) 0.7087(2) 0.6785(2) 0.0371(8) Uani 1 1 d . . . . .
H13S H 0.858903 0.721332 0.654671 0.045 Uiso 1 1 calc R U . . .
C21S C 0.7655(4) 0.6957(3) 0.0085(3) 0.0517(11) Uani 1 1 d . . . . .
H21S H 0.701512 0.716478 0.022141 0.062 Uiso 1 1 calc R U . . .
C70 C 0.3930(3) 1.1046(2) 0.2089(2) 0.0487(11) Uani 1 1 d . . . . .
H70A H 0.339594 1.082696 0.188492 0.073 Uiso 1 1 calc R U . . .
H70B H 0.430889 1.141594 0.168498 0.073 Uiso 1 1 calc R U . . .
H70C H 0.362488 1.131033 0.245906 0.073 Uiso 1 1 calc R U . . .
C12S C 0.7741(3) 0.7040(3) 0.7532(2) 0.0469(10) Uani 1 1 d . . . . .
H12S H 0.826654 0.714067 0.780256 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2023(3) 0.7448(2) -0.07527(18) 0.0348(8) Uani 1 1 d . . . . .
H20A H 0.181499 0.798779 -0.078505 0.052 Uiso 1 1 calc R U . . .
H20B H 0.166646 0.725560 -0.110157 0.052 Uiso 1 1 calc R U . . .
H20C H 0.275412 0.741633 -0.088115 0.052 Uiso 1 1 calc R U . . .
C1S C 0.2253(3) 0.2483(2) 0.6954(2) 0.0433(9) Uani 1 1 d . . . . .
C4S C 0.2420(3) 0.0870(2) 0.7338(2) 0.0393(9) Uani 1 1 d . . . . .
H4S H 0.248024 0.032165 0.746944 0.047 Uiso 1 1 calc R U . . .
C5S C 0.1773(3) 0.1239(2) 0.7763(2) 0.0409(9) Uani 1 1 d . . . . .
H5S H 0.137595 0.094557 0.818396 0.049 Uiso 1 1 calc R U . . .
C9S C 0.6221(3) 0.6753(2) 0.6746(3) 0.0503(12) Uani 1 1 d . . . . .
H9S H 0.569100 0.664829 0.648261 0.060 Uiso 1 1 calc R U . . .
C10S C 0.6054(3) 0.6709(3) 0.7504(3) 0.0597(14) Uani 1 1 d . . . . .
H10S H 0.540394 0.657929 0.775369 0.072 Uiso 1 1 calc R U . . .
C2S C 0.2891(3) 0.2096(3) 0.6533(2) 0.0485(11) Uani 1 1 d . . . . .
H2S H 0.327579 0.238752 0.610365 0.058 Uiso 1 1 calc R U . . .
C16S C 0.8034(3) 0.6314(3) 0.0561(2) 0.0469(10) Uani 1 1 d . . . . .
C11S C 0.6805(4) 0.6850(3) 0.7896(3) 0.0560(12) Uani 1 1 d . . . . .
H11S H 0.668209 0.681659 0.841431 0.067 Uiso 1 1 calc R U . . .
C3S C 0.2985(3) 0.1303(3) 0.6717(2) 0.0466(10) Uani 1 1 d . . . . .
H3S H 0.343405 0.105284 0.641961 0.056 Uiso 1 1 calc R U . . .
C17S C 0.8992(3) 0.6011(3) 0.0359(2) 0.0424(9) Uani 1 1 d . . . . .
H17S H 0.928578 0.556794 0.067757 0.051 Uiso 1 1 calc R U . . .
C20S C 0.8157(4) 0.7312(3) -0.0577(3) 0.0573(12) Uani 1 1 d . . . . .
H20S H 0.786363 0.775543 -0.089555 0.069 Uiso 1 1 calc R U . . .
C15S C 0.7386(4) 0.7007(2) 0.5559(3) 0.0502(11) Uani 1 1 d . . . . .
H15A H 0.742505 0.755181 0.528021 0.075 Uiso 1 1 calc R U . . .
H15B H 0.684112 0.676532 0.538778 0.075 Uiso 1 1 calc R U . . .
H15C H 0.802977 0.673862 0.547331 0.075 Uiso 1 1 calc R U . . .
C18S C 0.9494(4) 0.6389(3) -0.0330(3) 0.0571(12) Uani 1 1 d . . . . .
H18S H 1.013321 0.618681 -0.047631 0.069 Uiso 1 1 calc R U . . .
C6S C 0.1701(3) 0.2037(2) 0.7577(2) 0.0474(10) Uani 1 1 d . . . . .
H6S H 0.126399 0.228685 0.788123 0.057 Uiso 1 1 calc R U . . .
C19S C 0.9111(4) 0.7024(3) -0.0792(3) 0.0603(14) Uani 1 1 d . . . . .
H19S H 0.947438 0.727032 -0.125127 0.072 Uiso 1 1 calc R U . . .
C7S C 0.2153(4) 0.3352(3) 0.6754(3) 0.0659(14) Uani 1 1 d . . . . .
H7SA H 0.166732 0.351275 0.711900 0.099 Uiso 1 1 calc R U . . .
H7SB H 0.281265 0.357108 0.675787 0.099 Uiso 1 1 calc R U . . .
H7SC H 0.191431 0.353750 0.625502 0.099 Uiso 1 1 calc R U . . .
C22S C 0.7483(4) 0.5942(3) 0.1264(3) 0.0653(14) Uani 1 1 d . . . . .
H22A H 0.745056 0.628270 0.160048 0.098 Uiso 1 1 calc R U . . .
H22B H 0.782905 0.545384 0.149172 0.098 Uiso 1 1 calc R U . . .
H22C H 0.679557 0.583820 0.117356 0.098 Uiso 1 1 calc R U . . .


_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
Gd2 O2 2.2054(18) . ?
Gd2 N2 2.481(2) . ?
Gd2 C32 2.730(3) . ?
Gd2 C21 2.696(3) . ?
Gd2 C22 2.739(3) . ?
Gd2 C25 2.663(3) . ?
Gd2 C35 2.654(3) . ?
Gd2 C33 2.736(3) . ?
Gd2 C23 2.772(3) . ?
Gd2 C34 2.708(3) . ?
Gd2 C24 2.749(3) . ?
Gd2 C31 2.693(3) . ?
Gd1 O1 2.2152(19) . ?
Gd1 N1 2.485(2) . ?
Gd1 C4 2.731(3) . ?
Gd1 C5 2.732(3) . ?
Gd1 C3 2.713(3) . ?
Gd1 C1 2.716(3) . ?
Gd1 C12 2.742(3) . ?
Gd1 C2 2.686(3) . ?
Gd1 C14 2.749(3) . ?
Gd1 C11 2.686(3) . ?
Gd1 C13 2.787(3) . ?
Gd1 C15 2.665(3) . ?
O2 C63 1.312(3) . ?
O1 C48 1.307(3) . ?
N2 C61 1.307(3) . ?
N2 C42 1.427(3) . ?
N1 C46 1.301(4) . ?
N1 C41 1.436(3) . ?
C63 C62 1.434(4) . ?
C63 C64 1.434(4) . ?
C62 C61 1.434(4) . ?
C62 C67 1.422(4) . ?
C48 C47 1.432(4) . ?
C48 C49 1.436(4) . ?
C47 C46 1.429(4) . ?
C47 C52 1.411(4) . ?
C32 C33 1.415(4) . ?
C32 C37 1.515(4) . ?
C32 C31 1.420(4) . ?
C21 C22 1.421(4) . ?
C21 C25 1.402(4) . ?
C21 C26 1.503(4) . ?
C22 C23 1.418(4) . ?
C22 C27 1.513(4) . ?
C67 C66 1.368(4) . ?
C25 C24 1.417(4) . ?
C25 C30 1.518(4) . ?
C42 C41 1.416(4) . ?
C42 C010 1.396(4) . ?
C75 C72 1.532(4) . ?
C4 C5 1.426(4) . ?
C4 C3 1.417(4) . ?
C4 C9 1.507(4) . ?
C72 C64 1.538(4) . ?
C72 C73 1.535(4) . ?
C72 C74 1.531(4) . ?
C35 C34 1.415(4) . ?
C35 C40 1.508(4) . ?
C35 C31 1.413(4) . ?
C5 C1 1.424(4) . ?
C5 C10 1.492(4) . ?
C49 C53 1.536(4) . ?
C49 C50 1.377(4) . ?
C52 C51 1.373(4) . ?
C41 C45 1.397(4) . ?
C33 C34 1.424(4) . ?
C33 C38 1.512(4) . ?
C45 C44 1.376(4) . ?
C64 C65 1.378(4) . ?
C3 C2 1.413(4) . ?
C3 C8 1.510(4) . ?
C54 C53 1.535(4) . ?
C23 C24 1.413(4) . ?
C23 C28 1.505(4) . ?
C1 C2 1.414(4) . ?
C1 C6 1.503(4) . ?
C34 C39 1.507(4) . ?
C010 C43 1.383(4) . ?
C44 C43 1.385(4) . ?
C12 C11 1.418(4) . ?
C12 C13 1.425(5) . ?
C12 C17 1.500(5) . ?
C2 C7 1.515(4) . ?
C18 C13 1.506(5) . ?
C14 C13 1.410(5) . ?
C14 C19 1.509(5) . ?
C14 C15 1.412(4) . ?
C24 C29 1.503(4) . ?
C11 C16 1.506(5) . ?
C11 C15 1.391(5) . ?
C66 C65 1.414(4) . ?
C66 C68 1.528(4) . ?
C53 C56 1.537(4) . ?
C53 C55 1.535(4) . ?
C31 C36 1.503(4) . ?
C51 C50 1.406(4) . ?
C51 C57 1.535(4) . ?
C69 C68 1.518(4) . ?
C68 C71 1.534(5) . ?
C68 C70 1.538(5) . ?
C60 C57 1.524(4) . ?
C59 C57 1.517(4) . ?
C57 C58 1.539(5) . ?
C14S C13S 1.392(5) . ?
C14S C9S 1.399(6) . ?
C14S C15S 1.494(6) . ?
C15 C20 1.536(5) . ?
C13S C12S 1.371(6) . ?
C21S C16S 1.364(6) . ?
C21S C20S 1.357(7) . ?
C12S C11S 1.372(6) . ?
C1S C2S 1.382(6) . ?
C1S C6S 1.389(6) . ?
C1S C7S 1.504(6) . ?
C4S C5S 1.372(6) . ?
C4S C3S 1.389(5) . ?
C5S C6S 1.381(6) . ?
C9S C10S 1.390(7) . ?
C10S C11S 1.362(7) . ?
C2S C3S 1.373(6) . ?
C16S C17S 1.415(6) . ?
C16S C22S 1.449(6) . ?
C17S C18S 1.406(7) . ?
C20S C19S 1.407(8) . ?
C18S C19S 1.344(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
O2 Gd2 N2 75.34(7) . . ?
O2 Gd2 C32 108.25(8) . . ?
O2 Gd2 C21 81.32(8) . . ?
O2 Gd2 C22 101.50(8) . . ?
O2 Gd2 C25 94.93(8) . . ?
O2 Gd2 C35 84.03(8) . . ?
O2 Gd2 C33 130.39(8) . . ?
O2 Gd2 C23 129.77(8) . . ?
O2 Gd2 C34 113.34(8) . . ?
O2 Gd2 C24 125.18(8) . . ?
O2 Gd2 C31 81.11(8) . . ?
N2 Gd2 C32 86.24(8) . . ?
N2 Gd2 C21 96.31(8) . . ?
N2 Gd2 C22 79.86(8) . . ?
N2 Gd2 C25 126.13(8) . . ?
N2 Gd2 C35 122.14(9) . . ?
N2 Gd2 C33 110.38(9) . . ?
N2 Gd2 C23 96.97(8) . . ?
N2 Gd2 C34 136.16(9) . . ?
N2 Gd2 C24 126.06(8) . . ?
N2 Gd2 C31 92.25(8) . . ?
C32 Gd2 C22 142.64(9) . . ?
C32 Gd2 C33 30.00(9) . . ?
C32 Gd2 C23 120.87(9) . . ?
C32 Gd2 C24 121.54(9) . . ?
C21 Gd2 C32 170.43(9) . . ?
C21 Gd2 C22 30.31(9) . . ?
C21 Gd2 C33 142.08(9) . . ?
C21 Gd2 C23 49.72(9) . . ?
C21 Gd2 C34 127.06(9) . . ?
C21 Gd2 C24 49.88(9) . . ?
C22 Gd2 C23 29.81(8) . . ?
C22 Gd2 C24 49.30(9) . . ?
C25 Gd2 C32 144.68(9) . . ?
C25 Gd2 C21 30.33(9) . . ?
C25 Gd2 C22 49.77(9) . . ?
C25 Gd2 C33 115.23(9) . . ?
C25 Gd2 C23 49.59(9) . . ?
C25 Gd2 C34 96.76(9) . . ?
C25 Gd2 C24 30.31(8) . . ?
C25 Gd2 C31 139.33(9) . . ?
C35 Gd2 C32 50.15(9) . . ?
C35 Gd2 C21 133.40(9) . . ?
C35 Gd2 C22 157.92(9) . . ?
C35 Gd2 C25 108.81(9) . . ?
C35 Gd2 C33 50.21(9) . . ?
C35 Gd2 C23 135.43(9) . . ?
C35 Gd2 C34 30.57(9) . . ?
C35 Gd2 C24 110.14(9) . . ?
C35 Gd2 C31 30.63(9) . . ?
C33 Gd2 C22 128.10(9) . . ?
C33 Gd2 C23 99.17(9) . . ?
C33 Gd2 C24 92.23(9) . . ?
C34 Gd2 C32 49.93(9) . . ?
C34 Gd2 C22 134.10(9) . . ?
C34 Gd2 C33 30.33(9) . . ?
C34 Gd2 C23 106.09(9) . . ?
C34 Gd2 C24 85.55(9) . . ?
C24 Gd2 C23 29.64(9) . . ?
C31 Gd2 C32 30.35(9) . . ?
C31 Gd2 C21 157.80(9) . . ?
C31 Gd2 C22 170.65(9) . . ?
C31 Gd2 C33 50.10(9) . . ?
C31 Gd2 C23 149.08(9) . . ?
C31 Gd2 C34 50.42(9) . . ?
C31 Gd2 C24 135.95(9) . . ?
O1 Gd1 N1 74.56(7) . . ?
O1 Gd1 C4 132.54(8) . . ?
O1 Gd1 C5 109.19(8) . . ?
O1 Gd1 C3 116.21(8) . . ?
O1 Gd1 C1 82.96(8) . . ?
O1 Gd1 C12 102.84(9) . . ?
O1 Gd1 C2 86.97(8) . . ?
O1 Gd1 C14 124.53(9) . . ?
O1 Gd1 C11 81.89(8) . . ?
O1 Gd1 C13 130.68(9) . . ?
O1 Gd1 C15 94.35(9) . . ?
N1 Gd1 C4 108.48(8) . . ?
N1 Gd1 C5 84.43(8) . . ?
N1 Gd1 C3 134.35(9) . . ?
N1 Gd1 C1 91.68(8) . . ?
N1 Gd1 C12 80.82(8) . . ?
N1 Gd1 C2 121.53(9) . . ?
N1 Gd1 C14 127.78(9) . . ?
N1 Gd1 C11 95.96(9) . . ?
N1 Gd1 C13 99.14(9) . . ?
N1 Gd1 C15 125.83(10) . . ?
C4 Gd1 C5 30.27(9) . . ?
C4 Gd1 C12 124.58(9) . . ?
C4 Gd1 C14 91.90(10) . . ?
C4 Gd1 C13 96.30(9) . . ?
C5 Gd1 C12 139.50(9) . . ?
C5 Gd1 C14 121.69(9) . . ?
C5 Gd1 C13 118.95(9) . . ?
C3 Gd1 C4 30.17(9) . . ?
C3 Gd1 C5 49.92(9) . . ?
C3 Gd1 C1 50.03(9) . . ?
C3 Gd1 C12 131.95(9) . . ?
C3 Gd1 C14 84.60(10) . . ?
C3 Gd1 C13 103.00(10) . . ?
C1 Gd1 C4 50.04(9) . . ?
C1 Gd1 C5 30.31(9) . . ?
C1 Gd1 C12 168.79(9) . . ?
C1 Gd1 C14 134.63(9) . . ?
C1 Gd1 C13 146.29(9) . . ?
C12 Gd1 C14 49.25(10) . . ?
C12 Gd1 C13 29.85(10) . . ?
C2 Gd1 C4 50.01(9) . . ?
C2 Gd1 C5 50.03(9) . . ?
C2 Gd1 C3 30.34(9) . . ?
C2 Gd1 C1 30.34(9) . . ?
C2 Gd1 C12 157.52(9) . . ?
C2 Gd1 C14 108.58(10) . . ?
C2 Gd1 C13 132.18(10) . . ?
C14 Gd1 C13 29.50(10) . . ?
C11 Gd1 C4 141.48(9) . . ?
C11 Gd1 C5 168.50(9) . . ?
C11 Gd1 C3 128.62(10) . . ?
C11 Gd1 C1 160.55(9) . . ?
C11 Gd1 C12 30.26(9) . . ?
C11 Gd1 C2 136.24(9) . . ?
C11 Gd1 C14 49.72(10) . . ?
C11 Gd1 C13 49.60(9) . . ?
C15 Gd1 C4 116.65(10) . . ?
C15 Gd1 C5 146.43(10) . . ?
C15 Gd1 C3 98.54(10) . . ?
C15 Gd1 C1 140.38(10) . . ?
C15 Gd1 C12 49.57(10) . . ?
C15 Gd1 C2 110.23(10) . . ?
C15 Gd1 C14 30.19(10) . . ?
C15 Gd1 C11 30.13(10) . . ?
C15 Gd1 C13 49.32(10) . . ?
C63 O2 Gd2 137.66(18) . . ?
C48 O1 Gd1 140.25(18) . . ?
C61 N2 Gd2 121.58(18) . . ?
C61 N2 C42 119.0(2) . . ?
C42 N2 Gd2 117.15(17) . . ?
C46 N1 Gd1 123.58(19) . . ?
C46 N1 C41 116.9(2) . . ?
C41 N1 Gd1 118.21(17) . . ?
O2 C63 C62 119.8(2) . . ?
O2 C63 C64 122.0(2) . . ?
C64 C63 C62 118.2(2) . . ?
C63 C62 C61 125.0(2) . . ?
C67 C62 C63 119.7(2) . . ?
C67 C62 C61 115.1(2) . . ?
N2 C61 C62 129.3(3) . . ?
O1 C48 C47 120.2(2) . . ?
O1 C48 C49 122.4(2) . . ?
C47 C48 C49 117.4(3) . . ?
C46 C47 C48 124.5(3) . . ?
C52 C47 C48 120.8(3) . . ?
C52 C47 C46 114.4(2) . . ?
N1 C46 C47 129.4(3) . . ?
C33 C32 Gd2 75.24(17) . . ?
C33 C32 C37 125.8(3) . . ?
C33 C32 C31 108.4(3) . . ?
C37 C32 Gd2 125.9(2) . . ?
C31 C32 Gd2 73.40(16) . . ?
C31 C32 C37 124.9(3) . . ?
C22 C21 Gd2 76.53(16) . . ?
C22 C21 C26 125.7(3) . . ?
C25 C21 Gd2 73.52(17) . . ?
C25 C21 C22 107.3(3) . . ?
C25 C21 C26 126.4(3) . . ?
C26 C21 Gd2 122.7(2) . . ?
C21 C22 Gd2 73.16(16) . . ?
C21 C22 C27 126.1(3) . . ?
C23 C22 Gd2 76.39(17) . . ?
C23 C22 C21 108.2(3) . . ?
C23 C22 C27 125.4(3) . . ?
C27 C22 Gd2 121.64(19) . . ?
C66 C67 C62 122.5(3) . . ?
C21 C25 Gd2 76.15(17) . . ?
C21 C25 C24 109.1(3) . . ?
C21 C25 C30 126.1(3) . . ?
C24 C25 Gd2 78.21(17) . . ?
C24 C25 C30 124.2(3) . . ?
C30 C25 Gd2 119.7(2) . . ?
C41 C42 N2 127.6(2) . . ?
C010 C42 N2 115.5(2) . . ?
C010 C42 C41 116.9(2) . . ?
C5 C4 Gd1 74.90(17) . . ?
C5 C4 C9 125.6(3) . . ?
C3 C4 Gd1 74.20(17) . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 C9 126.3(3) . . ?
C9 C4 Gd1 122.0(2) . . ?
C75 C72 C64 111.1(2) . . ?
C75 C72 C73 110.6(2) . . ?
C73 C72 C64 108.4(2) . . ?
C74 C72 C75 107.0(2) . . ?
C74 C72 C64 112.3(2) . . ?
C74 C72 C73 107.4(2) . . ?
C34 C35 Gd2 76.84(17) . . ?
C34 C35 C40 124.4(3) . . ?
C40 C35 Gd2 116.89(19) . . ?
C31 C35 Gd2 76.22(17) . . ?
C31 C35 C34 108.9(3) . . ?
C31 C35 C40 126.6(3) . . ?
C4 C5 Gd1 74.82(17) . . ?
C4 C5 C10 125.4(3) . . ?
C1 C5 Gd1 74.24(17) . . ?
C1 C5 C4 107.8(3) . . ?
C1 C5 C10 125.6(3) . . ?
C10 C5 Gd1 126.8(2) . . ?
C48 C49 C53 121.6(3) . . ?
C50 C49 C48 118.1(3) . . ?
C50 C49 C53 120.2(3) . . ?
C51 C52 C47 121.8(3) . . ?
C42 C41 N1 125.8(2) . . ?
C45 C41 N1 115.4(2) . . ?
C45 C41 C42 118.7(3) . . ?
C32 C33 Gd2 74.76(17) . . ?
C32 C33 C34 107.9(3) . . ?
C32 C33 C38 125.7(3) . . ?
C34 C33 Gd2 73.76(16) . . ?
C34 C33 C38 126.1(3) . . ?
C38 C33 Gd2 123.0(2) . . ?
C44 C45 C41 122.8(3) . . ?
C63 C64 C72 121.7(2) . . ?
C65 C64 C63 118.0(2) . . ?
C65 C64 C72 120.3(2) . . ?
C4 C3 Gd1 75.63(17) . . ?
C4 C3 C8 125.8(3) . . ?
C2 C3 Gd1 73.79(17) . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 C8 124.5(3) . . ?
C8 C3 Gd1 128.1(2) . . ?
C22 C23 Gd2 73.80(17) . . ?
C22 C23 C28 126.4(3) . . ?
C24 C23 Gd2 74.26(17) . . ?
C24 C23 C22 107.9(3) . . ?
C24 C23 C28 124.5(3) . . ?
C28 C23 Gd2 127.2(2) . . ?
C5 C1 Gd1 75.45(17) . . ?
C5 C1 C6 126.0(3) . . ?
C2 C1 Gd1 73.64(17) . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 C6 126.3(3) . . ?
C6 C1 Gd1 119.0(2) . . ?
C35 C34 Gd2 72.59(16) . . ?
C35 C34 C33 107.4(3) . . ?
C35 C34 C39 125.1(3) . . ?
C33 C34 Gd2 75.91(17) . . ?
C33 C34 C39 126.5(3) . . ?
C39 C34 Gd2 126.1(2) . . ?
C43 C010 C42 123.6(3) . . ?
C45 C44 C43 119.0(3) . . ?
C11 C12 Gd1 72.67(17) . . ?
C11 C12 C13 107.8(3) . . ?
C11 C12 C17 124.6(3) . . ?
C13 C12 Gd1 76.81(18) . . ?
C13 C12 C17 126.8(3) . . ?
C17 C12 Gd1 124.0(2) . . ?
C010 C43 C44 118.9(3) . . ?
C3 C2 Gd1 75.88(17) . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 C7 124.8(3) . . ?
C1 C2 Gd1 76.02(17) . . ?
C1 C2 C7 126.4(3) . . ?
C7 C2 Gd1 118.7(2) . . ?
C13 C14 Gd1 76.74(17) . . ?
C13 C14 C19 123.9(3) . . ?
C13 C14 C15 107.6(3) . . ?
C19 C14 Gd1 129.1(2) . . ?
C15 C14 Gd1 71.62(17) . . ?
C15 C14 C19 126.8(3) . . ?
C25 C24 Gd2 71.48(17) . . ?
C25 C24 C29 127.7(3) . . ?
C23 C24 Gd2 76.10(17) . . ?
C23 C24 C25 107.5(3) . . ?
C23 C24 C29 123.6(3) . . ?
C29 C24 Gd2 128.0(2) . . ?
C12 C11 Gd1 77.07(17) . . ?
C12 C11 C16 124.2(3) . . ?
C16 C11 Gd1 122.0(2) . . ?
C15 C11 Gd1 74.10(18) . . ?
C15 C11 C12 107.7(3) . . ?
C15 C11 C16 127.4(3) . . ?
C12 C13 Gd1 73.34(17) . . ?
C12 C13 C18 127.1(3) . . ?
C18 C13 Gd1 127.4(2) . . ?
C14 C13 Gd1 73.75(18) . . ?
C14 C13 C12 107.6(3) . . ?
C14 C13 C18 124.3(3) . . ?
C67 C66 C65 116.3(2) . . ?
C67 C66 C68 124.2(3) . . ?
C65 C66 C68 119.5(2) . . ?
C49 C53 C56 110.8(2) . . ?
C54 C53 C49 109.1(2) . . ?
C54 C53 C56 110.0(2) . . ?
C55 C53 C49 112.7(2) . . ?
C55 C53 C54 107.0(3) . . ?
C55 C53 C56 107.1(2) . . ?
C32 C31 Gd2 76.25(17) . . ?
C32 C31 C36 125.7(3) . . ?
C35 C31 Gd2 73.14(17) . . ?
C35 C31 C32 107.4(3) . . ?
C35 C31 C36 126.9(3) . . ?
C36 C31 Gd2 117.9(2) . . ?
C64 C65 C66 125.3(3) . . ?
C52 C51 C50 116.5(3) . . ?
C52 C51 C57 123.7(3) . . ?
C50 C51 C57 119.6(3) . . ?
C49 C50 C51 125.3(3) . . ?
C66 C68 C71 109.8(3) . . ?
C66 C68 C70 108.6(3) . . ?
C69 C68 C66 112.3(2) . . ?
C69 C68 C71 108.9(3) . . ?
C69 C68 C70 108.2(3) . . ?
C71 C68 C70 109.1(3) . . ?
C51 C57 C58 107.8(3) . . ?
C60 C57 C51 110.7(3) . . ?
C60 C57 C58 108.8(3) . . ?
C59 C57 C51 112.0(3) . . ?
C59 C57 C60 109.7(3) . . ?
C59 C57 C58 107.8(3) . . ?
C13S C14S C9S 118.1(4) . . ?
C13S C14S C15S 120.4(4) . . ?
C9S C14S C15S 121.5(4) . . ?
C14 C15 Gd1 78.19(18) . . ?
C14 C15 C20 123.5(3) . . ?
C11 C15 Gd1 75.77(18) . . ?
C11 C15 C14 109.3(3) . . ?
C11 C15 C20 126.7(3) . . ?
C20 C15 Gd1 119.2(2) . . ?
C12S C13S C14S 120.7(4) . . ?
C20S C21S C16S 122.6(5) . . ?
C13S C12S C11S 121.2(4) . . ?
C2S C1S C6S 117.3(4) . . ?
C2S C1S C7S 121.9(4) . . ?
C6S C1S C7S 120.8(4) . . ?
C5S C4S C3S 119.6(4) . . ?
C4S C5S C6S 119.9(4) . . ?
C10S C9S C14S 119.8(4) . . ?
C11S C10S C9S 121.2(4) . . ?
C3S C2S C1S 122.0(4) . . ?
C21S C16S C17S 118.6(4) . . ?
C21S C16S C22S 121.7(5) . . ?
C17S C16S C22S 119.8(4) . . ?
C10S C11S C12S 119.1(5) . . ?
C2S C3S C4S 119.6(4) . . ?
C18S C17S C16S 117.7(4) . . ?
C21S C20S C19S 120.1(5) . . ?
C19S C18S C17S 123.0(5) . . ?
C5S C6S C1S 121.6(4) . . ?
C18S C19S C20S 118.1(5) . . ?


_ins_header                      
;
TITL EC-2-103Gd-19Oct2021 in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073  13.291592  17.915896  18.627024  74.8284  84.4183  87.0897
ZERR   19.00   0.000000   0.000000   0.000000   0.0000   0.0000   0.0000
LATT  1
SFAC C H N O
UNIT 209.00 190.00 19.00 19.00
SIZE 0.07 0.09 0.12
TREF
HKLF 4
END
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.860
