# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1811529'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H61 Dy O7, C7 H9 N'
_chemical_formula_sum            'C41 H70 Dy N O7'
_chemical_formula_weight         851.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.671(5)
_cell_length_b                   11.460(5)
_cell_length_c                   19.755(5)
_cell_angle_alpha                89.779(5)
_cell_angle_beta                 84.977(5)
_cell_angle_gamma                75.994(5)
_cell_volume                     2334.6(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4725
_cell_measurement_theta_min      3.5200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.527
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9164
_reflns_number_total             10702
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -3.235
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10702
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.045
_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)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1314
_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. Restrained distances
 C19-C0AA \\sim C20-C19 \\sim C1AA-C19 \\sim C22-C19 \\sim C2AA-C19 \\sim
C21-C19
 with sigma of 0.02
3. Rigid bond restraints
 C20, C21, C22, C1AA, C0AA, C2AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C1AA \\sim C0AA \\sim C2AA: within 3.8A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C1AA, C20, C0AA, C21, C2AA, C22, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) H21C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C1AA(0.5) H1AA(0.5)
 H1AB(0.5) H1AC(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C2AA(0.5)
 H2AA(0.5) H2AB(0.5) H2AC(0.5)
7.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C17(H17), C28(H28), C39(H39), C40(H40), C41(H41)
7.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C1AA(H1AA,H1AB,
 H1AC), C0AA(H0AA,H0AB,H0AC), C2AA(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2794(9) 0.6727(11) 0.1277(7) 0.182(7) Uani 1 1 d . . . . .
H1A H 0.319298 0.736656 0.137314 0.273 Uiso 1 1 calc R . . . .
H1B H 0.314089 0.637443 0.083942 0.273 Uiso 1 1 calc R . . . .
H1C H 0.187435 0.704044 0.127700 0.273 Uiso 1 1 calc R . . . .
C2 C 0.2509(9) 0.4760(9) 0.1722(9) 0.217(9) Uani 1 1 d . . . . .
H2A H 0.273093 0.420842 0.208446 0.326 Uiso 1 1 calc R . . . .
H2B H 0.158299 0.502991 0.173204 0.326 Uiso 1 1 calc R . . . .
H2C H 0.284953 0.436391 0.129446 0.326 Uiso 1 1 calc R . . . .
C3 C 0.2440(8) 0.6439(12) 0.2476(6) 0.160(5) Uani 1 1 d . . . . .
H3A H 0.278820 0.712286 0.254383 0.240 Uiso 1 1 calc R . . . .
H3B H 0.151876 0.670116 0.245576 0.240 Uiso 1 1 calc R . . . .
H3C H 0.262189 0.589676 0.284590 0.240 Uiso 1 1 calc R . . . .
C4 C 0.3064(5) 0.5793(6) 0.1807(4) 0.0661(16) Uani 1 1 d . . . . .
C5 C 0.4517(5) 0.5297(4) 0.1895(3) 0.0472(11) Uani 1 1 d . . . . .
C6 C 0.5458(5) 0.5651(5) 0.1468(3) 0.0561(13) Uani 1 1 d . . . . .
H6 H 0.518400 0.616484 0.111630 0.067 Uiso 1 1 calc R . . . .
C7 C 0.6783(5) 0.5287(5) 0.1533(3) 0.0490(12) Uani 1 1 d . . . . .
C8 C 0.7762(6) 0.5693(6) 0.1025(3) 0.0719(18) Uani 1 1 d . . . . .
C9 C 0.7179(10) 0.6543(9) 0.0496(5) 0.130(4) Uani 1 1 d . . . . .
H9A H 0.664108 0.617811 0.024303 0.195 Uiso 1 1 calc R . . . .
H9B H 0.666321 0.727140 0.071249 0.195 Uiso 1 1 calc R . . . .
H9C H 0.785751 0.672462 0.019351 0.195 Uiso 1 1 calc R . . . .
C10 C 0.8626(13) 0.4574(10) 0.0702(6) 0.192(7) Uani 1 1 d . . . . .
H10A H 0.812682 0.417234 0.044482 0.289 Uiso 1 1 calc R . . . .
H10B H 0.929817 0.478018 0.040496 0.289 Uiso 1 1 calc R . . . .
H10C H 0.900823 0.405114 0.104841 0.289 Uiso 1 1 calc R . . . .
C11 C 0.8593(10) 0.6269(13) 0.1413(5) 0.154(5) Uani 1 1 d . . . . .
H11A H 0.807329 0.699491 0.163033 0.231 Uiso 1 1 calc R . . . .
H11B H 0.897539 0.572656 0.175192 0.231 Uiso 1 1 calc R . . . .
H11C H 0.926533 0.645559 0.110847 0.231 Uiso 1 1 calc R . . . .
C12 C 0.5632(19) 0.2144(11) 0.0607(8) 0.270(12) Uani 1 1 d . . . . .
H12A H 0.625287 0.254565 0.039602 0.406 Uiso 1 1 calc R . . . .
H12B H 0.514943 0.190760 0.026644 0.406 Uiso 1 1 calc R . . . .
H12C H 0.504946 0.268019 0.093101 0.406 Uiso 1 1 calc R . . . .
C13 C 0.7116(13) 0.0167(16) 0.0473(8) 0.250(10) Uani 1 1 d . . . . .
H13A H 0.753697 -0.051041 0.072616 0.375 Uiso 1 1 calc R . . . .
H13B H 0.658351 -0.008563 0.016438 0.375 Uiso 1 1 calc R . . . .
H13C H 0.775853 0.049514 0.022199 0.375 Uiso 1 1 calc R . . . .
C14 C 0.5309(14) 0.0519(17) 0.1260(6) 0.233(9) Uani 1 1 d . . . . .
H14A H 0.572218 -0.018697 0.149356 0.350 Uiso 1 1 calc R . . . .
H14B H 0.472944 0.107005 0.157840 0.350 Uiso 1 1 calc R . . . .
H14C H 0.482941 0.029746 0.091383 0.350 Uiso 1 1 calc R . . . .
C15 C 0.6298(7) 0.1097(6) 0.0948(3) 0.0707(17) Uani 1 1 d . . . . .
C16 C 0.7014(6) 0.1503(5) 0.1500(3) 0.0499(12) Uani 1 1 d . . . . .
C17 C 0.8371(6) 0.1271(5) 0.1443(3) 0.0606(14) Uani 1 1 d . . . . .
H17 H 0.881805 0.086182 0.105546 0.073 Uiso 1 1 calc R . . . .
C18 C 0.9093(5) 0.1606(5) 0.1923(3) 0.0530(13) Uani 1 1 d . . . . .
C19 C 1.0579(6) 0.1206(6) 0.1845(4) 0.0791(18) Uani 1 1 d D U . . .
C20 C 1.110(3) 0.230(2) 0.1930(16) 0.133(9) Uani 0.5 1 d D U P A 1
H20A H 1.084507 0.285245 0.157224 0.199 Uiso 0.5 1 calc GR . P A 1
H20B H 1.203277 0.206187 0.190922 0.199 Uiso 0.5 1 calc GR . P A 1
H20C H 1.076662 0.268263 0.236133 0.199 Uiso 0.5 1 calc GR . P A 1
C21 C 1.0965(18) 0.0426(16) 0.2479(8) 0.094(5) Uani 0.5 1 d D U P A 1
H21A H 1.058454 0.087769 0.288580 0.141 Uiso 0.5 1 calc GR . P A 1
H21B H 1.189135 0.021319 0.248169 0.141 Uiso 0.5 1 calc GR . P A 1
H21C H 1.065470 -0.029170 0.246018 0.141 Uiso 0.5 1 calc GR . P A 1
C22 C 1.1118(15) 0.028(2) 0.1276(11) 0.135(7) Uani 0.5 1 d D U P A 1
H22A H 1.047343 -0.014171 0.118583 0.202 Uiso 0.5 1 calc GR . P A 1
H22B H 1.187505 -0.028152 0.140971 0.202 Uiso 0.5 1 calc GR . P A 1
H22C H 1.134541 0.068099 0.087228 0.202 Uiso 0.5 1 calc GR . P A 1
C23 C 0.2585(6) 0.3344(7) 0.4161(6) 0.119(4) Uani 1 1 d . . . . .
H23A H 0.272007 0.392395 0.447842 0.179 Uiso 1 1 calc R . . . .
H23B H 0.269674 0.362554 0.370653 0.179 Uiso 1 1 calc R . . . .
H23C H 0.172254 0.323419 0.424912 0.179 Uiso 1 1 calc R . . . .
C24 C 0.3362(7) 0.1223(7) 0.3738(4) 0.087(2) Uani 1 1 d . . . . .
H24A H 0.398461 0.047593 0.379217 0.130 Uiso 1 1 calc R . . . .
H24B H 0.250208 0.110573 0.382488 0.130 Uiso 1 1 calc R . . . .
H24C H 0.347627 0.149708 0.328230 0.130 Uiso 1 1 calc R . . . .
C25 C 0.3396(7) 0.1681(7) 0.4955(3) 0.084(2) Uani 1 1 d . . . . .
H25A H 0.401914 0.092958 0.499449 0.126 Uiso 1 1 calc R . . . .
H25B H 0.352932 0.225205 0.527896 0.126 Uiso 1 1 calc R . . . .
H25C H 0.253631 0.156274 0.504346 0.126 Uiso 1 1 calc R . . . .
C26 C 0.3558(5) 0.2157(4) 0.4237(3) 0.0469(11) Uani 1 1 d . . . . .
C27 C 0.4915(4) 0.2369(4) 0.4036(2) 0.0372(9) Uani 1 1 d . . . . .
C28 C 0.5871(4) 0.2164(4) 0.4484(2) 0.0406(10) Uani 1 1 d . . . . .
H28 H 0.569090 0.187166 0.491225 0.049 Uiso 1 1 calc R . . . .
C29 C 0.7094(4) 0.2378(4) 0.4320(2) 0.0369(9) Uani 1 1 d . . . . .
C30 C 0.8136(5) 0.2154(4) 0.4825(3) 0.0472(11) Uani 1 1 d . . . . .
C31 C 0.8399(10) 0.3364(7) 0.4991(5) 0.118(4) Uani 1 1 d . . . . .
H31A H 0.862745 0.373651 0.457767 0.177 Uiso 1 1 calc R . . . .
H31B H 0.763469 0.387268 0.522315 0.177 Uiso 1 1 calc R . . . .
H31C H 0.910011 0.324552 0.527688 0.177 Uiso 1 1 calc R . . . .
C32 C 0.9370(6) 0.1359(8) 0.4466(4) 0.100(3) Uani 1 1 d . . . . .
H32A H 0.960502 0.173503 0.405505 0.150 Uiso 1 1 calc R . . . .
H32B H 1.005938 0.125122 0.475886 0.150 Uiso 1 1 calc R . . . .
H32C H 0.922133 0.059027 0.435786 0.150 Uiso 1 1 calc R . . . .
C33 C 0.7772(7) 0.1551(7) 0.5475(3) 0.081(2) Uani 1 1 d . . . . .
H33A H 0.760834 0.078903 0.536464 0.122 Uiso 1 1 calc R . . . .
H33B H 0.847149 0.142732 0.576224 0.122 Uiso 1 1 calc R . . . .
H33C H 0.700607 0.205448 0.570851 0.122 Uiso 1 1 calc R . . . .
C34 C 0.5499(8) 0.5488(6) 0.4004(4) 0.089(2) Uani 1 1 d . . . . .
H34A H 0.553888 0.625759 0.417845 0.134 Uiso 1 1 calc R . . . .
H34B H 0.462601 0.551356 0.390819 0.134 Uiso 1 1 calc R . . . .
H34C H 0.576544 0.488358 0.433424 0.134 Uiso 1 1 calc R . . . .
C35 C 0.6383(6) 0.8271(5) 0.2999(3) 0.0628(15) Uani 1 1 d . . . . .
C36 C 0.8360(7) 0.7231(6) 0.3343(3) 0.0695(17) Uani 1 1 d . . . . .
C37 C 0.5078(7) 0.8213(7) 0.2820(5) 0.090(2) Uani 1 1 d . . . . .
H37A H 0.460953 0.899632 0.269317 0.135 Uiso 1 1 calc R . . . .
H37B H 0.516602 0.765840 0.244521 0.135 Uiso 1 1 calc R . . . .
H37C H 0.461407 0.794540 0.320402 0.135 Uiso 1 1 calc R . . . .
C38 C 0.9173(8) 0.6047(7) 0.3554(5) 0.102(3) Uani 1 1 d . . . . .
H38A H 1.000739 0.614408 0.365248 0.154 Uiso 1 1 calc R . . . .
H38B H 0.875139 0.577614 0.395232 0.154 Uiso 1 1 calc R . . . .
H38C H 0.927936 0.546493 0.319230 0.154 Uiso 1 1 calc R . . . .
C39 C 0.6767(8) 0.9341(6) 0.2971(4) 0.080(2) Uani 1 1 d . . . . .
H39 H 0.621328 1.004936 0.284257 0.097 Uiso 1 1 calc R . . . .
C40 C 0.7999(9) 0.9322(7) 0.3142(4) 0.091(2) Uani 1 1 d . . . . .
H40 H 0.827907 1.002987 0.313216 0.109 Uiso 1 1 calc R . . . .
C41 C 0.8808(8) 0.8281(8) 0.3324(4) 0.086(2) Uani 1 1 d . . . . .
H41 H 0.964132 0.826800 0.343261 0.103 Uiso 1 1 calc R . . . .
Dy1 Dy 0.65860(2) 0.33979(2) 0.27666(2) 0.03501(8) Uani 1 1 d . . . . .
O1 O 0.4754(3) 0.4571(3) 0.23668(19) 0.0520(9) Uani 1 1 d . . . . .
O2 O 0.7272(3) 0.4608(3) 0.19841(19) 0.0561(10) Uani 1 1 d . . . . .
O3 O 0.6314(4) 0.2076(3) 0.1987(2) 0.0559(9) Uani 1 1 d . . . . .
O4 O 0.8597(3) 0.2227(3) 0.2436(2) 0.0527(9) Uani 1 1 d . . . . .
O5 O 0.7450(3) 0.2769(3) 0.37561(17) 0.0472(8) Uani 1 1 d . . . . .
O6 O 0.5061(3) 0.2743(3) 0.34428(18) 0.0473(8) Uani 1 1 d . . . . .
O7 O 0.6311(5) 0.5216(4) 0.3416(2) 0.0619(11) Uani 1 1 d . . . . .
N1 N 0.7156(5) 0.7242(4) 0.3187(2) 0.0595(12) Uani 1 1 d . . . . .
H7 H 0.651(9) 0.581(8) 0.327(5) 0.12(3) Uiso 1 1 d . . . . .
C1AA C 1.1061(17) 0.151(3) 0.1126(9) 0.146(7) Uani 0.5 1 d D U P A 2
H1AA H 1.073373 0.107877 0.079675 0.220 Uiso 0.5 1 calc GR . P A 2
H1AB H 1.199189 0.129496 0.107508 0.220 Uiso 0.5 1 calc GR . P A 2
H1AC H 1.075884 0.236245 0.105752 0.220 Uiso 0.5 1 calc GR . P A 2
C0AA C 1.109(3) 0.206(3) 0.2285(15) 0.141(9) Uani 0.5 1 d D U P A 2
H0AA H 1.091571 0.284332 0.209173 0.212 Uiso 0.5 1 calc GR . P A 2
H0AB H 1.200588 0.175770 0.230390 0.212 Uiso 0.5 1 calc GR . P A 2
H0AC H 1.066176 0.210337 0.273654 0.212 Uiso 0.5 1 calc GR . P A 2
C2AA C 1.106(3) -0.0036(18) 0.2118(17) 0.170(10) Uani 0.5 1 d D U P A 2
H2AA H 1.161557 -0.054167 0.177021 0.256 Uiso 0.5 1 calc GR . P A 2
H2AB H 1.034067 -0.036855 0.225728 0.256 Uiso 0.5 1 calc GR . P A 2
H2AC H 1.154646 0.001063 0.250127 0.256 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.490(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.462(10) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.533(13) . ?
C4 C5 1.542(7) . ?
C5 C6 1.389(7) . ?
C5 O1 1.248(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(7) . ?
C7 C8 1.537(7) . ?
C7 O2 1.245(6) . ?
C8 C9 1.497(9) . ?
C8 C10 1.494(12) . ?
C8 C11 1.489(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C15 1.437(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C15 1.480(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.467(13) . ?
C15 C16 1.521(7) . ?
C16 C17 1.402(8) . ?
C16 O3 1.248(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(8) . ?
C18 C19 1.535(8) . ?
C18 O4 1.243(6) . ?
C19 C20 1.507(13) . ?
C19 C21 1.562(13) . ?
C19 C22 1.524(12) . ?
C19 C1AA 1.538(13) . ?
C19 C0AA 1.532(13) . ?
C19 C2AA 1.507(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C26 1.514(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C26 1.522(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.528(8) . ?
C26 C27 1.543(6) . ?
C27 C28 1.387(6) . ?
C27 O6 1.255(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(6) . ?
C29 C30 1.534(6) . ?
C29 O5 1.260(5) . ?
C30 C31 1.522(8) . ?
C30 C32 1.526(9) . ?
C30 C33 1.521(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 O7 1.376(8) . ?
C35 C37 1.484(9) . ?
C35 C39 1.383(8) . ?
C35 N1 1.337(7) . ?
C36 C38 1.502(10) . ?
C36 C41 1.397(9) . ?
C36 N1 1.344(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C40 1.380(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.360(11) . ?
C41 H41 0.9300 . ?
Dy1 O1 2.289(3) . ?
Dy1 O2 2.264(3) . ?
Dy1 O3 2.249(4) . ?
Dy1 O4 2.280(3) . ?
Dy1 O5 2.275(3) . ?
Dy1 O6 2.280(3) . ?
Dy1 O7 2.394(4) . ?
O7 H7 0.80(8) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C3 105.0(8) . . ?
C1 C4 C5 114.1(6) . . ?
C2 C4 C1 115.3(9) . . ?
C2 C4 C3 107.8(10) . . ?
C2 C4 C5 107.3(5) . . ?
C3 C4 C5 106.9(6) . . ?
C6 C5 C4 120.8(5) . . ?
O1 C5 C4 114.8(5) . . ?
O1 C5 C6 124.4(5) . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C7 124.3(5) . . ?
C7 C6 H6 117.9 . . ?
C6 C7 C8 120.9(5) . . ?
O2 C7 C6 124.1(5) . . ?
O2 C7 C8 115.0(5) . . ?
C9 C8 C7 115.2(6) . . ?
C10 C8 C7 106.5(6) . . ?
C10 C8 C9 110.8(8) . . ?
C11 C8 C7 108.3(6) . . ?
C11 C8 C9 108.9(7) . . ?
C11 C8 C10 106.7(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C12 C15 C13 112.8(11) . . ?
C12 C15 C14 107.3(12) . . ?
C12 C15 C16 108.3(7) . . ?
C13 C15 C16 114.5(7) . . ?
C14 C15 C13 104.1(10) . . ?
C14 C15 C16 109.5(6) . . ?
C17 C16 C15 121.2(5) . . ?
O3 C16 C15 115.5(5) . . ?
O3 C16 C17 123.2(5) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 C16 124.7(5) . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C19 120.6(5) . . ?
O4 C18 C17 123.1(5) . . ?
O4 C18 C19 116.2(5) . . ?
C18 C19 C21 105.7(8) . . ?
C18 C19 C1AA 108.5(8) . . ?
C20 C19 C18 108.2(14) . . ?
C20 C19 C21 104.9(15) . . ?
C20 C19 C22 122.0(16) . . ?
C22 C19 C18 113.7(8) . . ?
C22 C19 C21 100.5(13) . . ?
C0AA C19 C18 107.5(13) . . ?
C0AA C19 C1AA 101.7(16) . . ?
C2AA C19 C18 111.7(12) . . ?
C2AA C19 C1AA 120.3(16) . . ?
C2AA C19 C0AA 106.1(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C23 H23A 109.5 . . ?
C26 C23 H23B 109.5 . . ?
C26 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C24 H24A 109.5 . . ?
C26 C24 H24B 109.5 . . ?
C26 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C23 C26 C24 110.4(6) . . ?
C23 C26 C25 110.6(6) . . ?
C23 C26 C27 107.0(4) . . ?
C24 C26 C25 108.0(5) . . ?
C24 C26 C27 106.7(4) . . ?
C25 C26 C27 114.1(5) . . ?
C28 C27 C26 121.6(4) . . ?
O6 C27 C26 114.4(4) . . ?
O6 C27 C28 123.9(4) . . ?
C27 C28 H28 118.7 . . ?
C27 C28 C29 122.7(4) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 121.9(4) . . ?
O5 C29 C28 124.3(4) . . ?
O5 C29 C30 113.8(4) . . ?
C31 C30 C29 107.4(4) . . ?
C31 C30 C32 108.4(6) . . ?
C32 C30 C29 107.5(5) . . ?
C33 C30 C29 114.1(4) . . ?
C33 C30 C31 110.2(6) . . ?
C33 C30 C32 109.1(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C34 H34A 109.5 . . ?
O7 C34 H34B 109.5 . . ?
O7 C34 H34C 109.5 . . ?
C39 C35 C37 121.1(6) . . ?
N1 C35 C37 116.5(5) . . ?
N1 C35 C39 122.4(6) . . ?
C41 C36 C38 122.3(7) . . ?
N1 C36 C38 116.6(6) . . ?
N1 C36 C41 121.1(7) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39 121.1 . . ?
C40 C39 C35 117.7(7) . . ?
C40 C39 H39 121.1 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(6) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 120.7 . . ?
C40 C41 C36 118.6(7) . . ?
C40 C41 H41 120.7 . . ?
O1 Dy1 O7 78.60(15) . . ?
O2 Dy1 O1 73.89(12) . . ?
O2 Dy1 O4 80.25(14) . . ?
O2 Dy1 O5 127.72(12) . . ?
O2 Dy1 O6 154.49(13) . . ?
O2 Dy1 O7 78.50(15) . . ?
O3 Dy1 O1 82.74(14) . . ?
O3 Dy1 O2 94.03(15) . . ?
O3 Dy1 O4 73.46(13) . . ?
O3 Dy1 O5 121.25(14) . . ?
O3 Dy1 O6 85.72(14) . . ?
O3 Dy1 O7 161.18(16) . . ?
O4 Dy1 O1 143.30(14) . . ?
O4 Dy1 O7 121.35(14) . . ?
O5 Dy1 O1 141.22(14) . . ?
O5 Dy1 O4 75.46(13) . . ?
O5 Dy1 O6 72.15(11) . . ?
O5 Dy1 O7 76.04(14) . . ?
O6 Dy1 O1 80.80(12) . . ?
O6 Dy1 O4 123.64(13) . . ?
O6 Dy1 O7 93.67(14) . . ?
C5 O1 Dy1 135.6(3) . . ?
C7 O2 Dy1 136.4(3) . . ?
C16 O3 Dy1 134.4(4) . . ?
C18 O4 Dy1 134.8(4) . . ?
C29 O5 Dy1 138.1(3) . . ?
C27 O6 Dy1 138.6(3) . . ?
C34 O7 Dy1 123.5(4) . . ?
C34 O7 H7 110(7) . . ?
Dy1 O7 H7 124(7) . . ?
C35 N1 C36 119.4(5) . . ?
C19 C1AA H1AA 109.5 . . ?
C19 C1AA H1AB 109.5 . . ?
C19 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C19 C0AA H0AA 109.5 . . ?
C19 C0AA H0AB 109.5 . . ?
C19 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C19 C2AA H2AA 109.5 . . ?
C19 C2AA H2AB 109.5 . . ?
C19 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1811531'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H63 Dy N O7'
_chemical_formula_sum            'C38 H63 Dy N O7'
_chemical_formula_weight         808.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.102(5)
_cell_length_b                   17.263(5)
_cell_length_c                   24.347(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4246(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3637
_cell_measurement_theta_min      3.2087
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.802
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11202
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.215
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6279
_reflns_number_total             7122
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.501
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7122
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.060
_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)+(0.0585P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(2)
 0.44(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H3-H3AA
 2.45 with sigma of 0.01
 C5-C34 \\sim C35-C5 \\sim C36-C5 \\sim C3AA-C5 \\sim C4AA-C5 \\sim C6-C5
 with sigma of 0.02
 C10-C40 \\sim C41-C10 \\sim C42-C10 \\sim C5AA-C10 \\sim C6AA-C10 \\sim
C7AA-C10
 with sigma of 0.02
 C46-C43 \\sim C44-C46 \\sim C45-C46 \\sim C8AA-C46 \\sim C9AA-C46 \\sim
C0BA-C46
 with sigma of 0.02
 C31-C32 \\sim C32-C33 \\sim C33-C31
 with sigma of 0.02
 C1-C31 \\sim C1-C32 \\sim C1-C33 \\sim C1-C0AA \\sim C1-C1AA \\sim C1-C2AA
 with sigma of 0.02
 C0AA-C1AA \\sim C1AA-C2AA \\sim C2AA-C0AA
 with sigma of 0.02
4. Rigid bond restraints
 C2AA, C1AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C2AA \\sim C1AA: within 2.8A with sigma of 0.014 and sigma for terminal atoms
of 0.028
6. Rigid body (RIGU) restrains
 C5, C34, C35, C36, C3AA, C4AA, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C40, C41, C42, C5AA, C6AA, C7AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, C44, C43, C45, C8AA, C9AA, C0BA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C31, C32, C33, C0AA, C1AA, C2AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) H32A(0.5)
 H32B(0.5) H32C(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) H34C(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) H36A(0.5)
 H36B(0.5) H36C(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C41(0.5) H41A(0.5)
 H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C45(0.5) H45A(0.5)
 H45B(0.5) H45C(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C2AA(0.5)
 H2AA(0.5) H2AB(0.5) H2AC(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) H6C(0.5) C4AA(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C3AA(0.5)
 H3AA(0.5) H3AB(0.5) H3AC(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5)
 C5AA(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5) C7AA(0.5) H7AA(0.5) H7AB(0.5)
 H7AC(0.5) C0BA(0.5) H0BA(0.5) H0BB(0.5) H0BC(0.5) C9AA(0.5) H9AA(0.5)
 H9AB(0.5) H9AC(0.5) C8AA(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C30(H30)
8.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C0AA(H0AA,H0AB,H0AC), C2AA(H2AA,H2AB,H2AC), C1AA(H1AA,H1AB,H1AC), C6(H6A,H6B,
 H6C), C4AA(H4AA,H4AB,H4AC), C3AA(H3AA,H3AB,H3AC), C6AA(H6AA,H6AB,H6AC),
 C5AA(H5AA,H5AB,H5AC), C7AA(H7AA,H7AB,H7AC), C0BA(H0BA,H0BB,H0BC), C9AA(H9AA,
 H9AB,H9AC), C8AA(H8AA,H8AB,H8AC)
9.the hydrogen atom of t-Bu in which be split into two PARTS  The  DAMP Command was used to solve non-convergence.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8201(10) -0.1379(6) 0.7982(4) 0.094(3) Uani 1 1 d D U . . .
C2 C 0.7142(10) -0.0818(6) 0.8190(4) 0.070(3) Uani 1 1 d . . . . .
C3 C 0.6130(10) -0.0557(6) 0.7847(4) 0.082(3) Uani 1 1 d . . . . .
H3 H 0.612904 -0.074100 0.748775 0.098 Uiso 1 1 calc DR . . . .
C4 C 0.5111(8) -0.0041(7) 0.7994(3) 0.072(3) Uani 1 1 d . . . . .
C5 C 0.4080(8) 0.0183(5) 0.7570(3) 0.087(3) Uani 1 1 d D U . . .
C7 C 0.7114(10) 0.1709(6) 0.8656(4) 0.069(3) Uani 1 1 d . . . . .
C8 C 0.6013(12) 0.2169(6) 0.8807(4) 0.083(3) Uani 1 1 d . . . . .
H8A H 0.554122 0.228016 0.846870 0.099 Uiso 1 1 calc R . . . .
H8B H 0.637253 0.265920 0.893287 0.099 Uiso 1 1 calc R . . . .
C9 C 0.5028(9) 0.1952(6) 0.9200(4) 0.065(3) Uani 1 1 d . . . . .
C10 C 0.3985(9) 0.2516(5) 0.9387(4) 0.081(3) Uani 1 1 d D U . . .
C11 C 0.3865(11) -0.2199(5) 0.9477(5) 0.081(3) Uani 1 1 d . . . . .
C12 C 0.4482(8) -0.1444(6) 0.9686(4) 0.061(3) Uani 1 1 d . . . . .
C13 C 0.4571(9) -0.1288(6) 1.0246(4) 0.061(3) Uani 1 1 d . . . . .
H13 H 0.431695 -0.166945 1.049510 0.073 Uiso 1 1 calc R . . . .
C14 C 0.5036(7) -0.0568(5) 1.0450(3) 0.050(2) Uani 1 1 d . . . . .
C15 C 0.5152(10) -0.0421(6) 1.1066(3) 0.068(3) Uani 1 1 d . . . . .
C16 C 0.9974(8) -0.0193(8) 1.0226(5) 0.091(4) Uani 1 1 d . . . . .
H16 H 0.954359 -0.032463 1.055083 0.109 Uiso 1 1 calc R . . . .
C17 C 1.1284(10) -0.0186(9) 1.0220(6) 0.127(5) Uani 1 1 d . . . . .
H17 H 1.174977 -0.032087 1.053549 0.153 Uiso 1 1 calc R . . . .
C18 C 0.9851(8) 0.0175(7) 0.9326(4) 0.087(3) Uani 1 1 d . . . . .
H18 H 0.937516 0.029584 0.900989 0.104 Uiso 1 1 calc R . . . .
C19 C 1.1264(10) 0.0192(7) 0.9331(6) 0.111(4) Uani 1 1 d . . . . .
H19 H 1.171403 0.033559 0.901399 0.134 Uiso 1 1 calc R . . . .
C20 C 0.4491(16) -0.1064(8) 1.1416(4) 0.128(6) Uani 1 1 d . . . . .
H20A H 0.358312 -0.112163 1.130721 0.192 Uiso 1 1 calc GR . . . .
H20B H 0.453061 -0.092401 1.179753 0.192 Uiso 1 1 calc GR . . . .
H20C H 0.495020 -0.154465 1.136091 0.192 Uiso 1 1 calc GR . . . .
C21 C 0.4531(12) 0.0371(7) 1.1196(4) 0.094(4) Uani 1 1 d . . . . .
H21A H 0.486448 0.075043 1.094306 0.140 Uiso 1 1 calc GR . . . .
H21B H 0.475525 0.051925 1.156408 0.140 Uiso 1 1 calc GR . . . .
H21C H 0.358647 0.033679 1.116075 0.140 Uiso 1 1 calc GR . . . .
C22 C 0.6602(10) -0.0356(9) 1.1195(4) 0.103(4) Uani 1 1 d . . . . .
H22A H 0.704357 -0.082539 1.108896 0.154 Uiso 1 1 calc GR . . . .
H22B H 0.671612 -0.027476 1.158263 0.154 Uiso 1 1 calc GR . . . .
H22C H 0.697352 0.007255 1.099736 0.154 Uiso 1 1 calc GR . . . .
C23 C 0.3420(19) -0.2729(8) 0.9904(7) 0.167(7) Uani 1 1 d . . . . .
H23A H 0.415869 -0.287693 1.012858 0.250 Uiso 1 1 calc GR . . . .
H23B H 0.304301 -0.318256 0.973699 0.250 Uiso 1 1 calc GR . . . .
H23C H 0.276401 -0.247872 1.012704 0.250 Uiso 1 1 calc GR . . . .
C24 C 0.4829(16) -0.2600(8) 0.9102(6) 0.154(6) Uani 1 1 d . . . . .
H24A H 0.520822 -0.222847 0.885405 0.230 Uiso 1 1 calc GR . . . .
H24B H 0.437610 -0.299269 0.889616 0.230 Uiso 1 1 calc GR . . . .
H24C H 0.551942 -0.283336 0.931662 0.230 Uiso 1 1 calc GR . . . .
C25 C 0.2637(13) -0.1986(8) 0.9145(7) 0.161(6) Uani 1 1 d . . . . .
H25A H 0.210589 -0.162729 0.935056 0.242 Uiso 1 1 calc GR . . . .
H25B H 0.213092 -0.244545 0.907135 0.242 Uiso 1 1 calc GR . . . .
H25C H 0.290023 -0.175232 0.880457 0.242 Uiso 1 1 calc GR . . . .
C30 C 1.1941(9) 0.0012(8) 0.9770(6) 0.116(5) Uani 1 1 d . . . . .
H30 H 1.286106 0.002298 0.976729 0.140 Uiso 1 1 calc R . . . .
C31 C 0.834(3) -0.2009(10) 0.8407(7) 0.165(10) Uani 0.5 1 d D U P A 1
H31A H 0.920157 -0.197633 0.857326 0.247 Uiso 0.5 1 calc GR . P A 1
H31B H 0.824014 -0.250491 0.823415 0.247 Uiso 0.5 1 calc GR . P A 1
H31C H 0.767361 -0.194560 0.868367 0.247 Uiso 0.5 1 calc GR . P A 1
C32 C 0.776(2) -0.1711(13) 0.7420(6) 0.129(9) Uani 0.5 1 d D U P A 1
H32A H 0.692499 -0.196701 0.745998 0.194 Uiso 0.5 1 calc GR . P A 1
H32B H 0.841224 -0.207564 0.729307 0.194 Uiso 0.5 1 calc GR . P A 1
H32C H 0.768148 -0.129705 0.715929 0.194 Uiso 0.5 1 calc GR . P A 1
C33 C 0.9453(15) -0.0894(12) 0.7905(8) 0.109(7) Uani 0.5 1 d D U P A 1
H33A H 0.963038 -0.083425 0.751972 0.164 Uiso 0.5 1 calc GR . P A 1
H33B H 1.018722 -0.115024 0.807741 0.164 Uiso 0.5 1 calc GR . P A 1
H33C H 0.932957 -0.039351 0.806868 0.164 Uiso 0.5 1 calc GR . P A 1
C34 C 0.462(2) 0.020(2) 0.6980(6) 0.150(12) Uani 0.5 1 d D U P B 2
H34A H 0.487698 0.072485 0.688950 0.225 Uiso 0.5 1 calc GR . P B 2
H34B H 0.395196 0.003133 0.672988 0.225 Uiso 0.5 1 calc GR . P B 2
H34C H 0.538082 -0.012926 0.695382 0.225 Uiso 0.5 1 calc GR . P B 2
C35 C 0.427(4) 0.1057(10) 0.7484(14) 0.165(12) Uani 0.5 1 d D U P B 1
H35A H 0.383046 0.133479 0.777208 0.248 Uiso 0.5 1 calc GR . P B 1
H35B H 0.390332 0.120462 0.713556 0.248 Uiso 0.5 1 calc GR . P B 1
H35C H 0.519866 0.117696 0.748960 0.248 Uiso 0.5 1 calc GR . P B 1
C36 C 0.2743(14) -0.0143(18) 0.7739(8) 0.115(8) Uani 0.5 1 d D U P B 1
H36A H 0.240724 0.014524 0.804608 0.173 Uiso 0.5 1 calc GR . P B 1
H36B H 0.284260 -0.067717 0.784132 0.173 Uiso 0.5 1 calc GR . P B 1
H36C H 0.213624 -0.010369 0.743715 0.173 Uiso 0.5 1 calc GR . P B 1
C40 C 0.2780(17) 0.2333(16) 0.9035(9) 0.105(7) Uani 0.5 1 d D U P C 2
H40A H 0.299721 0.240652 0.865481 0.157 Uiso 0.5 1 calc GR . P C 2
H40B H 0.206646 0.267299 0.913414 0.157 Uiso 0.5 1 calc GR . P C 2
H40C H 0.251694 0.180577 0.909464 0.157 Uiso 0.5 1 calc GR . P C 2
C41 C 0.368(3) 0.243(2) 0.9994(7) 0.121(8) Uani 0.5 1 d D U P C 2
H41A H 0.278475 0.224960 1.003867 0.181 Uiso 0.5 1 calc GR . P C 2
H41B H 0.376907 0.292611 1.017173 0.181 Uiso 0.5 1 calc GR . P C 2
H41C H 0.427843 0.206856 1.015707 0.181 Uiso 0.5 1 calc GR . P C 2
C42 C 0.430(3) 0.3366(9) 0.9287(15) 0.145(10) Uani 0.5 1 d D U P C 2
H42A H 0.521275 0.346350 0.938070 0.217 Uiso 0.5 1 calc GR . P C 2
H42B H 0.374015 0.368333 0.951095 0.217 Uiso 0.5 1 calc GR . P C 2
H42C H 0.416241 0.348804 0.890703 0.217 Uiso 0.5 1 calc GR . P C 2
C43 C 0.831(3) 0.2880(10) 0.8317(12) 0.175(11) Uani 0.5 1 d D U P D 2
H43A H 0.747987 0.314526 0.832391 0.263 Uiso 0.5 1 calc GR . P D 2
H43B H 0.885518 0.308804 0.802843 0.263 Uiso 0.5 1 calc GR . P D 2
H43C H 0.875468 0.294719 0.866315 0.263 Uiso 0.5 1 calc GR . P D 2
C44 C 0.9371(16) 0.2201(19) 0.8503(9) 0.138(9) Uani 0.5 1 d D U P D 1
H44A H 0.960452 0.273173 0.843786 0.207 Uiso 0.5 1 calc GR . P D 1
H44B H 1.005566 0.186927 0.836301 0.207 Uiso 0.5 1 calc GR . P D 1
H44C H 0.927017 0.211567 0.889012 0.207 Uiso 0.5 1 calc GR . P D 1
C45 C 0.832(3) 0.1308(12) 0.7869(10) 0.156(9) Uani 0.5 1 d D U P D 1
H45A H 0.874881 0.091809 0.808753 0.234 Uiso 0.5 1 calc GR . P D 1
H45B H 0.887585 0.143931 0.756290 0.234 Uiso 0.5 1 calc GR . P D 1
H45C H 0.749023 0.111223 0.773690 0.234 Uiso 0.5 1 calc GR . P D 1
C46 C 0.8082(10) 0.2019(6) 0.8215(4) 0.102(3) Uani 1 1 d D U . . .
N1 N 0.9246(6) -0.0020(4) 0.9785(3) 0.062(2) Uani 1 1 d . . . . .
O1 O 0.7306(5) -0.0608(4) 0.8688(2) 0.0646(18) Uani 1 1 d . . . . .
O2 O 0.4971(5) 0.0221(4) 0.8462(2) 0.0622(17) Uani 1 1 d . . . . .
O3 O 0.7390(6) 0.1066(4) 0.8863(3) 0.0694(19) Uani 1 1 d . . . . .
O4 O 0.5009(6) 0.1277(3) 0.9407(2) 0.0575(17) Uani 1 1 d . . . . .
O5 O 0.4895(5) -0.0992(3) 0.9316(3) 0.0638(16) Uani 1 1 d . . . . .
O6 O 0.5344(5) -0.0005(3) 1.01475(19) 0.0488(14) Uani 1 1 d . . . . .
O7 O 0.7963(4) -0.0024(5) 0.9820(2) 0.071(2) Uani 1 1 d . . . . .
Dy1 Dy 0.61022(3) 0.01376(2) 0.92728(2) 0.04120(8) Uani 1 1 d . . . . .
C0AA C 0.9273(18) -0.1604(13) 0.8397(8) 0.140(8) Uani 0.5 1 d D U P A 2
H0AA H 0.889304 -0.192700 0.867682 0.210 Uiso 0.5 1 calc GR . P A 2
H0AB H 0.963210 -0.114511 0.856190 0.210 Uiso 0.5 1 calc GR . P A 2
H0AC H 0.996470 -0.188236 0.821220 0.210 Uiso 0.5 1 calc GR . P A 2
C2AA C 0.890(2) -0.1113(14) 0.7476(7) 0.175(9) Uani 0.5 1 d D U P A 2
H2AA H 0.937163 -0.064255 0.755258 0.262 Uiso 0.5 1 calc GR . P A 2
H2AB H 0.826557 -0.102154 0.718958 0.262 Uiso 0.5 1 calc GR . P A 2
H2AC H 0.951414 -0.150477 0.735932 0.262 Uiso 0.5 1 calc GR . P A 2
C1AA C 0.754(2) -0.2152(10) 0.7843(10) 0.166(10) Uani 0.5 1 d D U P A 2
H1AA H 0.712035 -0.235658 0.816444 0.249 Uiso 0.5 1 calc GR . P A 2
H1AB H 0.820232 -0.251046 0.771594 0.249 Uiso 0.5 1 calc GR . P A 2
H1AC H 0.689474 -0.207382 0.755976 0.249 Uiso 0.5 1 calc GR . P A 2
C6 C 0.315(2) -0.0525(13) 0.7512(15) 0.169(12) Uani 0.5 1 d D U P B 2
H6A H 0.307214 -0.066379 0.713147 0.254 Uiso 0.5 1 calc GR . P B 2
H6B H 0.228911 -0.039552 0.765383 0.254 Uiso 0.5 1 calc GR . P B 2
H6C H 0.350456 -0.095355 0.771473 0.254 Uiso 0.5 1 calc GR . P B 2
C4AA C 0.329(2) 0.0888(12) 0.7758(9) 0.135(7) Uani 0.5 1 d D U P B 2
H4AA H 0.324161 0.089506 0.815199 0.202 Uiso 0.5 1 calc GR . P B 2
H4AB H 0.240624 0.086094 0.760989 0.202 Uiso 0.5 1 calc GR . P B 2
H4AC H 0.371011 0.135249 0.763082 0.202 Uiso 0.5 1 calc GR . P B 2
C3AA C 0.4318(18) -0.0243(12) 0.7022(5) 0.127(8) Uani 0.5 1 d D U P B 1
H3AA H 0.494674 0.004117 0.680578 0.190 Uiso 0.5 1 calc DGR . P B 1
H3AB H 0.349789 -0.028310 0.682435 0.190 Uiso 0.5 1 calc GR . P B 1
H3AC H 0.465591 -0.075258 0.709438 0.190 Uiso 0.5 1 calc GR . P B 1
C6AA C 0.377(5) 0.3202(14) 0.8994(12) 0.262(18) Uani 0.5 1 d D U P C 1
H6AA H 0.459071 0.347963 0.895056 0.392 Uiso 0.5 1 calc GR . P C 1
H6AB H 0.311389 0.354301 0.914316 0.392 Uiso 0.5 1 calc GR . P C 1
H6AC H 0.348417 0.301310 0.864335 0.392 Uiso 0.5 1 calc GR . P C 1
C5AA C 0.274(2) 0.2077(17) 0.9549(18) 0.238(19) Uani 0.5 1 d D U P C 1
H5AA H 0.233531 0.185933 0.922654 0.356 Uiso 0.5 1 calc GR . P C 1
H5AB H 0.212618 0.242651 0.972185 0.356 Uiso 0.5 1 calc GR . P C 1
H5AC H 0.296199 0.166934 0.979998 0.356 Uiso 0.5 1 calc GR . P C 1
C7AA C 0.443(4) 0.287(2) 0.9933(9) 0.202(14) Uani 0.5 1 d D U P C 1
H7AA H 0.436368 0.249102 1.021926 0.303 Uiso 0.5 1 calc GR . P C 1
H7AB H 0.388429 0.330772 1.002001 0.303 Uiso 0.5 1 calc GR . P C 1
H7AC H 0.533857 0.303794 0.990210 0.303 Uiso 0.5 1 calc GR . P C 1
C0BA C 0.748(3) 0.208(4) 0.7648(7) 0.261(18) Uani 0.5 1 d D U P D 2
H0BA H 0.681443 0.169406 0.760311 0.391 Uiso 0.5 1 calc GR . P D 2
H0BB H 0.816239 0.201052 0.737631 0.391 Uiso 0.5 1 calc GR . P D 2
H0BC H 0.709521 0.258718 0.760292 0.391 Uiso 0.5 1 calc GR . P D 2
C9AA C 0.752(3) 0.2679(14) 0.7875(9) 0.162(10) Uani 0.5 1 d D U P D 1
H9AA H 0.677864 0.249496 0.766608 0.242 Uiso 0.5 1 calc GR . P D 1
H9AB H 0.818979 0.286928 0.762971 0.242 Uiso 0.5 1 calc GR . P D 1
H9AC H 0.723906 0.308873 0.811424 0.242 Uiso 0.5 1 calc GR . P D 1
C8AA C 0.9258(19) 0.1479(13) 0.8122(13) 0.153(10) Uani 0.5 1 d D U P D 2
H8AA H 0.907510 0.114323 0.781686 0.230 Uiso 0.5 1 calc GR . P D 2
H8AB H 0.940290 0.117286 0.844587 0.230 Uiso 0.5 1 calc GR . P D 2
H8AC H 1.003501 0.177995 0.804522 0.230 Uiso 0.5 1 calc GR . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.528(14) . ?
C1 C31 1.507(16) . ?
C1 C32 1.548(15) . ?
C1 C33 1.529(15) . ?
C1 C0AA 1.531(16) . ?
C1 C2AA 1.493(16) . ?
C1 C1AA 1.529(16) . ?
C2 C3 1.396(13) . ?
C2 O1 1.276(11) . ?
C3 C4 1.408(14) . ?
C4 C5 1.516(12) . ?
C4 O2 1.235(10) . ?
C5 C34 1.537(15) . ?
C5 C35 1.535(16) . ?
C5 C36 1.520(15) . ?
C5 C6 1.549(17) . ?
C5 C4AA 1.529(16) . ?
C5 C3AA 1.542(15) . ?
C7 C8 1.415(15) . ?
C7 C46 1.549(13) . ?
C7 O3 1.250(12) . ?
C8 C9 1.430(14) . ?
C9 C10 1.505(13) . ?
C9 O4 1.272(11) . ?
C10 C40 1.521(16) . ?
C10 C41 1.519(16) . ?
C10 C42 1.522(16) . ?
C10 C6AA 1.538(18) . ?
C10 C5AA 1.523(18) . ?
C10 C7AA 1.533(18) . ?
C11 C12 1.531(13) . ?
C11 C23 1.456(18) . ?
C11 C24 1.504(17) . ?
C11 C25 1.526(16) . ?
C12 C13 1.394(13) . ?
C12 O5 1.264(11) . ?
C13 C14 1.420(13) . ?
C14 C15 1.525(11) . ?
C14 O6 1.258(10) . ?
C15 C20 1.550(15) . ?
C15 C21 1.537(14) . ?
C15 C22 1.503(14) . ?
C16 C17 1.323(13) . ?
C16 N1 1.336(12) . ?
C17 C30 1.325(17) . ?
C18 C19 1.428(13) . ?
C18 N1 1.318(11) . ?
C19 C30 1.307(16) . ?
C43 C46 1.524(16) . ?
C44 C46 1.511(16) . ?
C45 C46 1.509(17) . ?
C46 C0BA 1.512(18) . ?
C46 C9AA 1.517(17) . ?
C46 C8AA 1.527(17) . ?
N1 O7 1.299(7) . ?
O1 Dy1 2.272(6) . ?
O2 Dy1 2.285(5) . ?
O3 Dy1 2.293(6) . ?
O4 Dy1 2.279(5) . ?
O5 Dy1 2.302(6) . ?
O6 Dy1 2.277(5) . ?
O7 Dy1 2.322(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C32 109.2(12) . . ?
C2 C1 C33 105.9(10) . . ?
C2 C1 C0AA 115.9(11) . . ?
C2 C1 C1AA 108.8(12) . . ?
C31 C1 C2 107.2(11) . . ?
C31 C1 C32 111.4(11) . . ?
C31 C1 C33 113.6(12) . . ?
C33 C1 C32 109.3(10) . . ?
C2AA C1 C2 114.3(13) . . ?
C2AA C1 C0AA 106.7(12) . . ?
C2AA C1 C1AA 106.9(12) . . ?
C1AA C1 C0AA 103.4(11) . . ?
C3 C2 C1 121.2(8) . . ?
O1 C2 C1 113.9(9) . . ?
O1 C2 C3 124.9(9) . . ?
C2 C3 C4 126.0(8) . . ?
C3 C4 C5 119.4(8) . . ?
O2 C4 C3 123.3(8) . . ?
O2 C4 C5 117.2(9) . . ?
C4 C5 C34 113.3(11) . . ?
C4 C5 C35 104.9(14) . . ?
C4 C5 C36 109.3(10) . . ?
C4 C5 C6 106.2(13) . . ?
C4 C5 C4AA 111.1(10) . . ?
C4 C5 C3AA 111.1(9) . . ?
C34 C5 C6 98.7(19) . . ?
C35 C5 C3AA 109.3(16) . . ?
C36 C5 C35 120.9(19) . . ?
C36 C5 C3AA 101.3(13) . . ?
C4AA C5 C34 116.6(18) . . ?
C4AA C5 C6 109.7(15) . . ?
C8 C7 C46 118.8(9) . . ?
O3 C7 C8 124.7(9) . . ?
O3 C7 C46 116.4(9) . . ?
C7 C8 C9 125.0(9) . . ?
C8 C9 C10 121.4(9) . . ?
O4 C9 C8 121.1(9) . . ?
O4 C9 C10 117.5(8) . . ?
C9 C10 C40 104.8(11) . . ?
C9 C10 C41 112.2(13) . . ?
C9 C10 C42 115.3(12) . . ?
C9 C10 C6AA 114.0(17) . . ?
C9 C10 C5AA 109.7(13) . . ?
C9 C10 C7AA 108.3(16) . . ?
C40 C10 C42 106.2(17) . . ?
C41 C10 C40 111.4(15) . . ?
C41 C10 C42 107(2) . . ?
C5AA C10 C6AA 115(2) . . ?
C5AA C10 C7AA 103(2) . . ?
C7AA C10 C6AA 105.8(19) . . ?
C23 C11 C12 115.1(10) . . ?
C23 C11 C24 110.1(11) . . ?
C23 C11 C25 106.1(12) . . ?
C24 C11 C12 109.2(9) . . ?
C24 C11 C25 108.4(11) . . ?
C25 C11 C12 107.6(9) . . ?
C13 C12 C11 121.0(9) . . ?
O5 C12 C11 115.1(9) . . ?
O5 C12 C13 123.9(9) . . ?
C12 C13 C14 122.2(9) . . ?
C13 C14 C15 121.0(8) . . ?
O6 C14 C13 123.6(8) . . ?
O6 C14 C15 115.4(8) . . ?
C14 C15 C20 112.9(9) . . ?
C14 C15 C21 108.5(8) . . ?
C21 C15 C20 110.4(9) . . ?
C22 C15 C14 107.0(8) . . ?
C22 C15 C20 111.0(10) . . ?
C22 C15 C21 106.8(10) . . ?
C17 C16 N1 122.6(11) . . ?
C16 C17 C30 120.8(12) . . ?
N1 C18 C19 117.4(10) . . ?
C30 C19 C18 121.8(11) . . ?
C19 C30 C17 118.4(10) . . ?
C43 C46 C7 108.7(13) . . ?
C43 C46 C8AA 120.0(18) . . ?
C44 C46 C7 107.1(11) . . ?
C44 C46 C9AA 114.8(17) . . ?
C45 C46 C7 101.9(12) . . ?
C45 C46 C44 106.8(19) . . ?
C45 C46 C9AA 111.5(16) . . ?
C0BA C46 C7 114.0(17) . . ?
C0BA C46 C43 98(3) . . ?
C0BA C46 C8AA 103(2) . . ?
C9AA C46 C7 113.7(13) . . ?
C8AA C46 C7 112.5(12) . . ?
C18 N1 C16 119.0(7) . . ?
O7 N1 C16 119.7(7) . . ?
O7 N1 C18 121.3(7) . . ?
C2 O1 Dy1 133.4(6) . . ?
C4 O2 Dy1 135.9(6) . . ?
C7 O3 Dy1 132.0(6) . . ?
C9 O4 Dy1 136.6(6) . . ?
C12 O5 Dy1 136.9(6) . . ?
C14 O6 Dy1 135.7(5) . . ?
N1 O7 Dy1 140.3(5) . . ?
O1 Dy1 O2 76.2(2) . . ?
O1 Dy1 O3 79.6(2) . . ?
O1 Dy1 O4 146.9(2) . . ?
O1 Dy1 O5 80.4(2) . . ?
O1 Dy1 O6 134.8(2) . . ?
O1 Dy1 O7 81.9(2) . . ?
O2 Dy1 O3 82.2(2) . . ?
O2 Dy1 O5 80.1(2) . . ?
O2 Dy1 O7 155.29(18) . . ?
O3 Dy1 O5 155.8(2) . . ?
O3 Dy1 O7 82.8(2) . . ?
O4 Dy1 O2 80.1(2) . . ?
O4 Dy1 O3 74.6(2) . . ?
O4 Dy1 O5 117.9(2) . . ?
O4 Dy1 O7 114.4(2) . . ?
O5 Dy1 O7 107.5(2) . . ?
O6 Dy1 O2 130.28(18) . . ?
O6 Dy1 O3 132.4(2) . . ?
O6 Dy1 O4 78.2(2) . . ?
O6 Dy1 O5 71.8(2) . . ?
O6 Dy1 O7 73.88(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(2)
2 0.44(2)

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1811532'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H62 Dy N O7'
_chemical_formula_sum            'C39 H62 Dy N O7'
_chemical_formula_weight         819.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.061(5)
_cell_length_b                   18.089(5)
_cell_length_c                   23.985(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4365(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1354
_cell_measurement_theta_min      3.1391
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12576
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.145
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                6850
_reflns_number_total             7551
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 2707 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7551
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C31 \\sim C32-C1 \\sim C33-C1 \\sim C0AA-C1 \\sim C1AA-C1 \\sim C50-C1
 with sigma of 0.02
 C6-C37 \\sim C38-C6 \\sim C39-C6 \\sim C2AA-C6 \\sim C3AA-C6 \\sim C4AA-C6
 with sigma of 0.02
 C11-C34 \\sim C35-C11 \\sim C36-C11 \\sim C5AA-C11 \\sim C6AA-C11 \\sim C45-C11
 with sigma of 0.02
3. Rigid bond restraints
 C10, C28, C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C25, C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C10 \\sim C28 \\sim C29 \\sim C30: within 3.8A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C15 \\sim C25 \\sim C26 \\sim C27: within 3.8A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C1, C31, C32, C33, C0AA, C1AA, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C37, C38, C39, C2AA, C3AA, C4AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C34, C35, C36, C5AA, C6AA, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) H32A(0.5)
 H32B(0.5) H32C(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5) C34(0.5) H34A(0.5) H34B(0.5)
 C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
 C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5)
 C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5)
 C2AA(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C4AA(0.5) H4AA(0.5) H4AB(0.5)
 H4AC(0.5) C3AA(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5) C5AA(0.5) H5AA(0.5)
 H5AB(0.5) H5AC(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5) C45(0.5) H45A(0.5) H45B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C34(H34A,H34B), C6AA(H6AA,H6AB), C45(H45A,H45B)
7.b Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
7.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C50(H50A,H50B,H50C), C2AA(H2AA,
 H2AB,H2AC), C4AA(H4AA,H4AB,H4AC), C3AA(H3AA,H3AB,H3AC), C5AA(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1016(7) -0.2106(4) 0.5687(3) 0.072(2) Uani 1 1 d D U . . .
C2 C -0.0444(7) -0.1406(4) 0.5405(3) 0.0527(19) Uani 1 1 d . . . . .
C3 C -0.0455(7) -0.1338(5) 0.4821(3) 0.059(2) Uani 1 1 d . . . . .
H3 H -0.087455 -0.170455 0.461396 0.071 Uiso 1 1 calc R . . . .
C4 C 0.0118(6) -0.0759(4) 0.4539(3) 0.0461(17) Uani 1 1 d . . . . .
C5 C 0.0019(7) -0.0698(5) 0.3901(3) 0.058(2) Uani 1 1 d . . . . .
C6 C -0.0808(7) 0.0162(7) 0.7405(3) 0.085(3) Uani 1 1 d D U . . .
C7 C 0.0242(7) -0.0013(6) 0.6958(3) 0.078(3) Uani 1 1 d . . . . .
C8 C 0.1267(8) -0.0497(5) 0.7086(3) 0.080(3) Uani 1 1 d . . . . .
H8 H 0.125010 -0.071292 0.743797 0.096 Uiso 1 1 calc R . . . .
C9 C 0.2316(7) -0.0688(5) 0.6738(3) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.3437(8) -0.1212(5) 0.6944(4) 0.077(2) Uani 1 1 d . U . . .
C11 C 0.3546(10) 0.1894(5) 0.6640(4) 0.093(3) Uani 1 1 d D U . . .
C12 C 0.3335(9) 0.1362(5) 0.6138(3) 0.068(2) Uani 1 1 d . . . . .
C13 C 0.4407(7) 0.1036(5) 0.5863(3) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.525720 0.115877 0.598450 0.086 Uiso 1 1 calc R . . . .
C14 C 0.4298(7) 0.0537(5) 0.5419(3) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.5547(7) 0.0278(6) 0.5117(4) 0.077(3) Uani 1 1 d . U . . .
C16 C -0.0849(9) 0.1866(6) 0.5996(3) 0.087(3) Uani 1 1 d . . . . .
H16 H -0.047118 0.155653 0.626238 0.105 Uiso 1 1 calc R . . . .
C17 C -0.1484(10) 0.2498(6) 0.6163(4) 0.092(3) Uani 1 1 d . . . . .
H17 H -0.153121 0.261210 0.654060 0.111 Uiso 1 1 calc R . . . .
C18 C -0.1309(10) 0.2136(5) 0.5088(3) 0.070(2) Uani 1 1 d . . . . .
H18 H -0.125274 0.201718 0.471151 0.083 Uiso 1 1 calc R . . . .
C19 C -0.1943(9) 0.2763(6) 0.5239(4) 0.084(3) Uani 1 1 d . . . . .
H19 H -0.231642 0.306352 0.496674 0.100 Uiso 1 1 calc R . . . .
C20 C -0.2044(9) 0.2960(5) 0.5783(4) 0.079(3) Uani 1 1 d . . . . .
C21 C -0.2754(11) 0.3654(6) 0.5955(5) 0.120(4) Uani 1 1 d . . . . .
H21A H -0.307895 0.390457 0.563012 0.181 Uiso 1 1 calc R . . . .
H21B H -0.348667 0.352956 0.619400 0.181 Uiso 1 1 calc R . . . .
H21C H -0.214941 0.397093 0.615229 0.181 Uiso 1 1 calc R . . . .
C22 C -0.0709(11) -0.1342(6) 0.3625(4) 0.121(5) Uani 1 1 d . . . . .
H22A H -0.026021 -0.179588 0.371249 0.181 Uiso 1 1 calc R . . . .
H22B H -0.160493 -0.136300 0.376191 0.181 Uiso 1 1 calc R . . . .
H22C H -0.071857 -0.127176 0.322878 0.181 Uiso 1 1 calc R . . . .
C23 C -0.0683(7) 0.0024(5) 0.3766(3) 0.077(3) Uani 1 1 d . . . . .
H23A H -0.157427 0.000866 0.390832 0.116 Uiso 1 1 calc R . . . .
H23B H -0.021172 0.042757 0.393518 0.116 Uiso 1 1 calc R . . . .
H23C H -0.070619 0.009244 0.336923 0.116 Uiso 1 1 calc R . . . .
C24 C 0.1437(8) -0.0669(5) 0.3673(3) 0.086(3) Uani 1 1 d . . . . .
H24A H 0.188512 -0.112374 0.375790 0.129 Uiso 1 1 calc R . . . .
H24B H 0.141147 -0.059963 0.327677 0.129 Uiso 1 1 calc R . . . .
H24C H 0.190594 -0.026450 0.384272 0.129 Uiso 1 1 calc R . . . .
C25 C 0.5288(9) -0.0408(8) 0.4791(6) 0.170(6) Uani 1 1 d . U . . .
H25A H 0.454396 -0.033027 0.454776 0.254 Uiso 1 1 calc R . . . .
H25B H 0.605940 -0.052886 0.457384 0.254 Uiso 1 1 calc R . . . .
H25C H 0.509473 -0.080689 0.504234 0.254 Uiso 1 1 calc R . . . .
C26 C 0.5916(11) 0.0901(7) 0.4729(6) 0.177(6) Uani 1 1 d . U . . .
H26A H 0.608118 0.134084 0.494209 0.265 Uiso 1 1 calc R . . . .
H26B H 0.670269 0.077041 0.452477 0.265 Uiso 1 1 calc R . . . .
H26C H 0.520001 0.098905 0.447285 0.265 Uiso 1 1 calc R . . . .
C27 C 0.6716(8) 0.0142(8) 0.5494(4) 0.151(5) Uani 1 1 d . U . . .
H27A H 0.689585 0.058009 0.570714 0.226 Uiso 1 1 calc R . . . .
H27B H 0.651603 -0.025913 0.574218 0.226 Uiso 1 1 calc R . . . .
H27C H 0.748070 0.001891 0.527368 0.226 Uiso 1 1 calc R . . . .
C28 C 0.4159(14) -0.1537(8) 0.6478(5) 0.170(6) Uani 1 1 d . U . . .
H28A H 0.354586 -0.178836 0.623690 0.255 Uiso 1 1 calc R . . . .
H28B H 0.460488 -0.115455 0.627391 0.255 Uiso 1 1 calc R . . . .
H28C H 0.480139 -0.188387 0.661722 0.255 Uiso 1 1 calc R . . . .
C29 C 0.2806(12) -0.1886(8) 0.7215(7) 0.178(6) Uani 1 1 d . U . . .
H29A H 0.226967 -0.214122 0.694540 0.268 Uiso 1 1 calc R . . . .
H29B H 0.349008 -0.221034 0.734841 0.268 Uiso 1 1 calc R . . . .
H29C H 0.225894 -0.173104 0.752115 0.268 Uiso 1 1 calc R . . . .
C30 C 0.4247(12) -0.0819(8) 0.7338(6) 0.199(8) Uani 1 1 d . U . . .
H30A H 0.369547 -0.062335 0.762955 0.298 Uiso 1 1 calc R . . . .
H30B H 0.489217 -0.114925 0.749574 0.298 Uiso 1 1 calc R . . . .
H30C H 0.469566 -0.041993 0.715243 0.298 Uiso 1 1 calc R . . . .
C31 C -0.152(3) -0.184(2) 0.6257(12) 0.133(13) Uani 0.5 1 d D U P A 1
H31A H -0.078420 -0.180675 0.651104 0.200 Uiso 0.5 1 calc GR . P A 1
H31B H -0.215753 -0.218797 0.639844 0.200 Uiso 0.5 1 calc GR . P A 1
H31C H -0.192763 -0.136511 0.621742 0.200 Uiso 0.5 1 calc GR . P A 1
C32 C -0.219(3) -0.247(3) 0.5396(12) 0.20(2) Uani 0.5 1 d D U P A 1
H32A H -0.299770 -0.222956 0.550487 0.305 Uiso 0.5 1 calc GR . P A 1
H32B H -0.223016 -0.298374 0.549992 0.305 Uiso 0.5 1 calc GR . P A 1
H32C H -0.208062 -0.243295 0.499921 0.305 Uiso 0.5 1 calc GR . P A 1
C33 C 0.019(3) -0.257(2) 0.5813(14) 0.114(11) Uani 0.5 1 d D U P A 1
H33A H 0.048449 -0.281516 0.547829 0.172 Uiso 0.5 1 calc GR . P A 1
H33B H -0.003313 -0.293894 0.608767 0.172 Uiso 0.5 1 calc GR . P A 1
H33C H 0.089174 -0.226462 0.595329 0.172 Uiso 0.5 1 calc GR . P A 1
N1 N -0.0766(5) 0.1686(4) 0.5458(2) 0.0520(17) Uani 1 1 d . . . . .
O1 O 0.0731(4) -0.0239(3) 0.47688(15) 0.0493(11) Uani 1 1 d . . . . .
O2 O 0.0028(4) -0.0934(3) 0.5721(2) 0.0627(13) Uani 1 1 d . . . . .
O3 O 0.2467(4) -0.0450(3) 0.62563(17) 0.0533(13) Uani 1 1 d . . . . .
O4 O 0.0078(4) 0.0293(3) 0.64984(17) 0.0559(14) Uani 1 1 d . . . . .
O5 O 0.2114(5) 0.1233(3) 0.6019(2) 0.0613(14) Uani 1 1 d . . . . .
O6 O 0.3212(4) 0.0289(3) 0.52369(18) 0.0556(13) Uani 1 1 d . . . . .
O7 O -0.0212(5) 0.1066(3) 0.5288(2) 0.0638(14) Uani 1 1 d . . . . .
Dy1 Dy 0.11741(2) 0.01630(2) 0.56508(2) 0.03960(9) Uani 1 1 d . . . . .
C35 C 0.314(4) 0.2642(14) 0.6447(15) 0.152(17) Uani 0.5 1 d D U P B 5
H35A H 0.390293 0.290819 0.631819 0.228 Uiso 0.5 1 calc GR . P B 5
H35B H 0.273441 0.290617 0.675056 0.228 Uiso 0.5 1 calc GR . P B 5
H35C H 0.250785 0.259506 0.614797 0.228 Uiso 0.5 1 calc GR . P B 5
C36 C 0.335(4) 0.1431(14) 0.7140(9) 0.153(13) Uani 0.5 1 d D U P B 5
H36A H 0.314387 0.091224 0.708505 0.183 Uiso 0.5 1 calc R . P B 5
H36B H 0.293645 0.165646 0.746279 0.183 Uiso 0.5 1 calc R . P B 5
C34 C 0.480(3) 0.171(2) 0.6967(14) 0.186(15) Uani 0.5 1 d D U P B 5
H34A H 0.520737 0.209890 0.718758 0.223 Uiso 0.5 1 calc R . P B 5
H34B H 0.541519 0.135325 0.680912 0.223 Uiso 0.5 1 calc R . P B 5
C38 C -0.173(4) 0.077(2) 0.7240(14) 0.18(2) Uani 0.5 1 d D U P C 3
H38A H -0.123342 0.122585 0.720177 0.277 Uiso 0.5 1 calc GR . P C 3
H38B H -0.239734 0.083601 0.752175 0.277 Uiso 0.5 1 calc GR . P C 3
H38C H -0.214447 0.065593 0.689127 0.277 Uiso 0.5 1 calc GR . P C 3
C37 C -0.030(3) 0.036(3) 0.7968(7) 0.144(14) Uani 0.5 1 d D U P C 3
H37A H -0.021071 -0.007735 0.819036 0.216 Uiso 0.5 1 calc GR . P C 3
H37B H -0.090416 0.069647 0.814562 0.216 Uiso 0.5 1 calc GR . P C 3
H37C H 0.055736 0.059466 0.793242 0.216 Uiso 0.5 1 calc GR . P C 3
C39 C -0.162(3) -0.0535(16) 0.7487(17) 0.165(15) Uani 0.5 1 d D U P C 3
H39A H -0.194448 -0.070439 0.713356 0.247 Uiso 0.5 1 calc GR . P C 3
H39B H -0.235689 -0.043131 0.772926 0.247 Uiso 0.5 1 calc GR . P C 3
H39C H -0.107135 -0.091025 0.765217 0.247 Uiso 0.5 1 calc GR . P C 3
C0AA C -0.221(3) -0.189(2) 0.6026(17) 0.165(19) Uani 0.5 1 d D U P A 2
H0AA H -0.193593 -0.176644 0.639728 0.248 Uiso 0.5 1 calc GR . P A 2
H0AB H -0.281741 -0.230350 0.604171 0.248 Uiso 0.5 1 calc GR . P A 2
H0AC H -0.264351 -0.147776 0.585718 0.248 Uiso 0.5 1 calc GR . P A 2
C1AA C -0.142(3) -0.2703(13) 0.5257(10) 0.108(9) Uani 0.5 1 d D U P A 2
H1AA H -0.217895 -0.253624 0.505057 0.163 Uiso 0.5 1 calc GR . P A 2
H1AB H -0.163265 -0.315325 0.544825 0.163 Uiso 0.5 1 calc GR . P A 2
H1AC H -0.069240 -0.278894 0.500536 0.163 Uiso 0.5 1 calc GR . P A 2
C50 C 0.001(3) -0.247(3) 0.6057(17) 0.17(2) Uani 0.5 1 d D U P A 2
H50A H 0.070901 -0.266851 0.583132 0.257 Uiso 0.5 1 calc GR . P A 2
H50B H -0.039911 -0.285383 0.626905 0.257 Uiso 0.5 1 calc GR . P A 2
H50C H 0.037480 -0.210328 0.630653 0.257 Uiso 0.5 1 calc GR . P A 2
C2AA C -0.041(4) 0.087(2) 0.7673(18) 0.21(2) Uani 0.5 1 d D U P C 4
H2AA H 0.026486 0.077587 0.794464 0.316 Uiso 0.5 1 calc GR . P C 4
H2AB H -0.117368 0.108544 0.785207 0.316 Uiso 0.5 1 calc GR . P C 4
H2AC H -0.008107 0.120246 0.739452 0.316 Uiso 0.5 1 calc GR . P C 4
C4AA C -0.2127(16) 0.016(3) 0.7132(11) 0.126(12) Uani 0.5 1 d D U P C 4
H4AA H -0.234837 0.065821 0.702002 0.190 Uiso 0.5 1 calc GR . P C 4
H4AB H -0.278429 -0.001412 0.738970 0.190 Uiso 0.5 1 calc GR . P C 4
H4AC H -0.210557 -0.015154 0.681056 0.190 Uiso 0.5 1 calc GR . P C 4
C3AA C -0.088(4) -0.045(2) 0.7831(18) 0.22(2) Uani 0.5 1 d D U P C 4
H3AA H -0.084129 -0.091800 0.764631 0.331 Uiso 0.5 1 calc GR . P C 4
H3AB H -0.170076 -0.040976 0.803400 0.331 Uiso 0.5 1 calc GR . P C 4
H3AC H -0.014737 -0.040440 0.808499 0.331 Uiso 0.5 1 calc GR . P C 4
C5AA C 0.487(2) 0.230(2) 0.6596(13) 0.167(15) Uani 0.5 1 d D U P B 6
H5AA H 0.558295 0.196196 0.668418 0.250 Uiso 0.5 1 calc GR . P B 6
H5AB H 0.488593 0.270366 0.685392 0.250 Uiso 0.5 1 calc GR . P B 6
H5AC H 0.498825 0.248062 0.622379 0.250 Uiso 0.5 1 calc GR . P B 6
C6AA C 0.252(3) 0.170(2) 0.7096(13) 0.195(18) Uani 0.5 1 d D U P B 6
H6AA H 0.275274 0.178602 0.748264 0.234 Uiso 0.5 1 calc R . P B 6
H6AB H 0.191864 0.128682 0.703004 0.234 Uiso 0.5 1 calc R . P B 6
C45 C 0.246(3) 0.2474(19) 0.6627(16) 0.139(12) Uani 0.5 1 d D U P B 6
H45A H 0.182880 0.246178 0.632264 0.167 Uiso 0.5 1 calc R . P B 6
H45B H 0.266197 0.296042 0.677473 0.167 Uiso 0.5 1 calc R . P B 6


_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
C1 C2 1.545(10) . ?
C1 C31 1.534(18) . ?
C1 C32 1.523(17) . ?
C1 C33 1.512(17) . ?
C1 C0AA 1.502(18) . ?
C1 C1AA 1.547(17) . ?
C1 C50 1.510(18) . ?
C2 C3 1.406(10) . ?
C2 O2 1.238(8) . ?
C3 C4 1.374(10) . ?
C4 C5 1.536(9) . ?
C4 O1 1.252(8) . ?
C5 C22 1.527(11) . ?
C5 C23 1.520(11) . ?
C5 C24 1.528(11) . ?
C6 C7 1.538(9) . ?
C6 C38 1.497(18) . ?
C6 C37 1.492(17) . ?
C6 C39 1.515(19) . ?
C6 C2AA 1.484(19) . ?
C6 C4AA 1.479(16) . ?
C6 C3AA 1.507(19) . ?
C7 C8 1.388(11) . ?
C7 O4 1.243(8) . ?
C8 C9 1.390(9) . ?
C9 C10 1.554(10) . ?
C9 O3 1.242(8) . ?
C10 C28 1.456(13) . ?
C10 C29 1.520(14) . ?
C10 C30 1.437(13) . ?
C11 C12 1.555(11) . ?
C11 C35 1.488(18) . ?
C11 C36 1.476(17) . ?
C11 C34 1.524(18) . ?
C11 C5AA 1.526(16) . ?
C11 C6AA 1.547(18) . ?
C11 C45 1.512(18) . ?
C12 C13 1.394(10) . ?
C12 O5 1.283(8) . ?
C13 C14 1.402(10) . ?
C14 C15 1.524(10) . ?
C14 O6 1.259(8) . ?
C15 C25 1.489(13) . ?
C15 C26 1.508(14) . ?
C15 C27 1.504(11) . ?
C16 C17 1.369(12) . ?
C16 N1 1.334(9) . ?
C17 C20 1.359(12) . ?
C18 C19 1.351(11) . ?
C18 N1 1.322(9) . ?
C19 C20 1.356(12) . ?
C20 C21 1.502(12) . ?
N1 O7 1.318(7) . ?
O1 Dy1 2.281(4) . ?
O2 Dy1 2.301(5) . ?
O3 Dy1 2.243(4) . ?
O4 Dy1 2.325(4) . ?
O5 Dy1 2.328(5) . ?
O6 Dy1 2.290(4) . ?
O7 Dy1 2.317(5) . ?
C36 C34 1.60(4) . ?
C6AA C45 1.80(4) . ?

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
C31 C1 C2 104.9(17) . . ?
C32 C1 C2 116.4(16) . . ?
C32 C1 C31 106.7(18) . . ?
C33 C1 C2 104.3(16) . . ?
C33 C1 C31 105(2) . . ?
C33 C1 C32 118(3) . . ?
C0AA C1 C2 109.1(19) . . ?
C0AA C1 C1AA 109.2(18) . . ?
C0AA C1 C50 110(2) . . ?
C1AA C1 C2 112.2(11) . . ?
C50 C1 C2 110.8(19) . . ?
C50 C1 C1AA 106(2) . . ?
C3 C2 C1 120.3(7) . . ?
O2 C2 C1 116.1(7) . . ?
O2 C2 C3 123.6(7) . . ?
C4 C3 C2 123.7(7) . . ?
C3 C4 C5 121.2(7) . . ?
O1 C4 C3 124.2(6) . . ?
O1 C4 C5 114.6(6) . . ?
C22 C5 C4 114.0(7) . . ?
C23 C5 C4 107.7(7) . . ?
C23 C5 C22 109.9(7) . . ?
C23 C5 C24 109.2(7) . . ?
C24 C5 C4 107.3(6) . . ?
C24 C5 C22 108.6(7) . . ?
C38 C6 C7 113.2(13) . . ?
C38 C6 C39 109(2) . . ?
C37 C6 C7 116.4(12) . . ?
C37 C6 C38 106(2) . . ?
C37 C6 C39 106(2) . . ?
C39 C6 C7 106.9(14) . . ?
C2AA C6 C7 107.2(13) . . ?
C2AA C6 C3AA 110(2) . . ?
C4AA C6 C7 108.0(11) . . ?
C4AA C6 C2AA 115(2) . . ?
C4AA C6 C3AA 105(2) . . ?
C3AA C6 C7 110.8(18) . . ?
C8 C7 C6 119.0(7) . . ?
O4 C7 C6 115.8(7) . . ?
O4 C7 C8 125.2(6) . . ?
C7 C8 C9 126.0(7) . . ?
C8 C9 C10 120.8(7) . . ?
O3 C9 C8 124.4(7) . . ?
O3 C9 C10 114.7(6) . . ?
C28 C10 C9 111.4(7) . . ?
C28 C10 C29 102.3(10) . . ?
C29 C10 C9 108.7(7) . . ?
C30 C10 C9 108.6(8) . . ?
C30 C10 C28 115.0(10) . . ?
C30 C10 C29 110.7(10) . . ?
C35 C11 C12 106.5(17) . . ?
C35 C11 C34 126(2) . . ?
C36 C11 C12 105.1(13) . . ?
C36 C11 C35 137.0(19) . . ?
C36 C11 C34 64.4(19) . . ?
C34 C11 C12 112.1(14) . . ?
C5AA C11 C12 111.2(12) . . ?
C5AA C11 C6AA 138(2) . . ?
C6AA C11 C12 108.3(17) . . ?
C45 C11 C12 108.4(18) . . ?
C45 C11 C5AA 107(2) . . ?
C45 C11 C6AA 72.1(18) . . ?
C13 C12 C11 121.5(7) . . ?
O5 C12 C11 114.5(8) . . ?
O5 C12 C13 123.9(7) . . ?
C12 C13 C14 124.9(6) . . ?
C13 C14 C15 119.7(7) . . ?
O6 C14 C13 124.1(6) . . ?
O6 C14 C15 116.2(7) . . ?
C25 C15 C14 111.2(7) . . ?
C25 C15 C26 110.1(10) . . ?
C25 C15 C27 108.4(10) . . ?
C26 C15 C14 105.4(8) . . ?
C27 C15 C14 114.1(7) . . ?
C27 C15 C26 107.5(9) . . ?
N1 C16 C17 121.0(8) . . ?
C20 C17 C16 120.8(8) . . ?
N1 C18 C19 122.1(8) . . ?
C18 C19 C20 121.0(9) . . ?
C17 C20 C19 116.8(8) . . ?
C17 C20 C21 121.8(9) . . ?
C19 C20 C21 121.3(9) . . ?
C18 N1 C16 118.3(7) . . ?
O7 N1 C16 122.2(6) . . ?
O7 N1 C18 119.4(6) . . ?
C4 O1 Dy1 138.1(4) . . ?
C2 O2 Dy1 138.0(5) . . ?
C9 O3 Dy1 134.6(4) . . ?
C7 O4 Dy1 131.8(5) . . ?
C12 O5 Dy1 128.7(5) . . ?
C14 O6 Dy1 131.5(4) . . ?
N1 O7 Dy1 137.6(4) . . ?
O1 Dy1 O2 72.26(17) . . ?
O1 Dy1 O4 138.64(15) . . ?
O1 Dy1 O5 134.12(17) . . ?
O1 Dy1 O6 78.73(14) . . ?
O1 Dy1 O7 76.05(17) . . ?
O2 Dy1 O4 77.58(19) . . ?
O2 Dy1 O5 153.19(18) . . ?
O2 Dy1 O7 109.46(19) . . ?
O3 Dy1 O1 123.79(18) . . ?
O3 Dy1 O2 79.46(18) . . ?
O3 Dy1 O4 76.05(15) . . ?
O3 Dy1 O5 86.0(2) . . ?
O3 Dy1 O6 79.09(16) . . ?
O3 Dy1 O7 160.16(18) . . ?
O4 Dy1 O5 77.12(19) . . ?
O6 Dy1 O2 124.53(18) . . ?
O6 Dy1 O4 142.56(15) . . ?
O6 Dy1 O5 73.60(17) . . ?
O6 Dy1 O7 107.82(19) . . ?
O7 Dy1 O4 88.36(17) . . ?
O7 Dy1 O5 78.53(19) . . ?
C11 C36 C34 59.3(13) . . ?
C11 C34 C36 56.4(11) . . ?
C11 C6AA C45 53.1(11) . . ?
C11 C45 C6AA 54.9(11) . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1811530'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H73 Dy O7 P'
_chemical_formula_sum            'C51 H73 Dy O7 P'
_chemical_formula_weight         991.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.474(5)
_cell_length_b                   21.516(5)
_cell_length_c                   22.125(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 104.739(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5282(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6146
_cell_measurement_theta_min      3.4130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         3.420
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10317
_reflns_number_total             12670
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12670
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+6.1987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0888
_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, All O(H) groups
2. Restrained distances
 O7-H7A
 0.85 with sigma of 0.01
 P1-H7A
 1.941176 with sigma of 0.02
 Dy1-H7A
 2.367589 with sigma of 0.02
 C55-C0AA \\sim C56-C55 \\sim C1AA-C55 \\sim C57-C55 \\sim C2AA-C55 \\sim
C58-C55
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C55, C56, C57, C58, C0AA, C1AA, C2AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H6(0) H12(0) H18(0) H22(0) H24(0) H27(0) H29(0) H52(0) H54(0)
 C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5)
 C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5)
 C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
5.a Me refined with riding coordinates:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
 C52(H52), C53(H53), C54(H54)
5.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C2AA(H2AA,H2AB,
 H2AC), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3053(4) 0.2136(3) 1.0018(2) 0.0765(14) Uani 1 1 d . . . . .
H1 H 0.366319 0.205848 1.037686 0.092 Uiso 1 1 calc R . . . .
C2 C 0.1955(5) 0.1845(3) 0.9938(3) 0.0938(19) Uani 1 1 d . . . . .
H2 H 0.183161 0.157777 1.024583 0.113 Uiso 1 1 calc R . . . .
C3 C 0.1051(5) 0.1943(3) 0.9417(3) 0.0788(15) Uani 1 1 d . . . . .
H3 H 0.031332 0.174346 0.936636 0.095 Uiso 1 1 calc R . . . .
C4 C 0.1236(5) 0.2331(3) 0.8978(3) 0.0798(15) Uani 1 1 d . . . . .
H4 H 0.061893 0.240090 0.861996 0.096 Uiso 1 1 calc R . . . .
C5 C 0.2336(4) 0.2633(2) 0.9047(2) 0.0688(12) Uani 1 1 d . . . . .
H5 H 0.244862 0.289850 0.873473 0.083 Uiso 1 1 calc R . . . .
C6 C 0.3258(3) 0.25399(17) 0.95747(18) 0.0455(9) Uani 1 1 d . . . . .
H6 H 0.399345 0.274283 0.962947 0.055 Uiso 0 1 calc R . P A 1
C7 C 0.5093(5) 0.3200(2) 1.0938(2) 0.0688(13) Uani 1 1 d . . . . .
H7 H 0.446383 0.348326 1.082452 0.083 Uiso 1 1 calc R . . . .
C8 C 0.5703(6) 0.3111(3) 1.1572(2) 0.0834(17) Uani 1 1 d . . . . .
H8 H 0.547321 0.333927 1.187963 0.100 Uiso 1 1 calc R . . . .
C9 C 0.6613(6) 0.2698(3) 1.1737(2) 0.0902(19) Uani 1 1 d . . . . .
H9 H 0.700199 0.264052 1.215669 0.108 Uiso 1 1 calc R . . . .
C10 C 0.6963(5) 0.2367(3) 1.1294(2) 0.098(2) Uani 1 1 d . . . . .
H10 H 0.759359 0.208489 1.141083 0.117 Uiso 1 1 calc R . . . .
C11 C 0.6389(4) 0.2445(3) 1.0667(2) 0.0719(14) Uani 1 1 d . . . . .
H11 H 0.663941 0.221735 1.036573 0.086 Uiso 1 1 calc R . . . .
C12 C 0.5453(3) 0.2857(2) 1.04899(17) 0.0486(9) Uani 1 1 d . . . . .
H12 H 0.506158 0.290496 1.006956 0.058 Uiso 0 1 calc R . P B 1
C13 C 0.3418(5) 0.4029(2) 0.9509(3) 0.0778(15) Uani 1 1 d . . . . .
H13 H 0.280896 0.381715 0.963187 0.093 Uiso 1 1 calc R . . . .
C14 C 0.3270(6) 0.4644(3) 0.9362(3) 0.107(2) Uani 1 1 d . . . . .
H14 H 0.257534 0.484931 0.939315 0.128 Uiso 1 1 calc R . . . .
C15 C 0.4132(8) 0.4953(3) 0.9170(3) 0.113(3) Uani 1 1 d . . . . .
H15 H 0.402248 0.537117 0.906389 0.135 Uiso 1 1 calc R . . . .
C16 C 0.5164(7) 0.4660(3) 0.9129(3) 0.104(2) Uani 1 1 d . . . . .
H16 H 0.575499 0.487825 0.899781 0.125 Uiso 1 1 calc R . . . .
C17 C 0.5332(5) 0.4032(2) 0.9286(2) 0.0743(13) Uani 1 1 d . . . . .
H17 H 0.603273 0.382868 0.925818 0.089 Uiso 1 1 calc R . . . .
C18 C 0.4444(4) 0.3714(2) 0.94820(19) 0.0527(10) Uani 1 1 d . . . . .
H18 H 0.454082 0.329703 0.959293 0.063 Uiso 0 1 calc R . P C 1
C21 C 0.7574(6) 0.0619(2) 1.0002(3) 0.0834(16) Uani 1 1 d . . . . .
C22 C 0.7654(4) 0.10316(19) 0.9443(2) 0.0548(10) Uani 1 1 d . . . . .
H22 H 0.740194 0.144343 0.942929 0.066 Uiso 0 1 calc R . P D 1
C23 C 0.8095(4) 0.07966(19) 0.8964(2) 0.0599(11) Uani 1 1 d . . . . .
H23 H 0.828955 0.037630 0.897924 0.072 Uiso 1 1 calc R . . . .
C24 C 0.8271(3) 0.11357(18) 0.84604(18) 0.0446(8) Uani 1 1 d . . . . .
H24 H 0.807064 0.155511 0.841949 0.054 Uiso 0 1 calc R . P E 1
C25 C 0.8804(4) 0.0809(2) 0.7969(2) 0.0604(12) Uani 1 1 d . . . . .
C26 C 0.9491(5) 0.3473(3) 1.0357(2) 0.0795(15) Uani 1 1 d . . . . .
C27 C 0.8874(3) 0.3313(2) 0.96714(19) 0.0517(10) Uani 1 1 d . . . . .
H27 H 0.827697 0.300993 0.958216 0.062 Uiso 0 1 calc R . P F 1
C28 C 0.9198(4) 0.3615(2) 0.9188(2) 0.0621(11) Uani 1 1 d . . . . .
H28 H 0.977445 0.392767 0.929172 0.075 Uiso 1 1 calc R . . . .
C29 C 0.8729(3) 0.34883(19) 0.85647(19) 0.0502(9) Uani 1 1 d . . . . .
H29 H 0.818921 0.316077 0.844914 0.060 Uiso 0 1 calc R . P G 1
C30 C 0.9075(4) 0.3872(3) 0.8060(2) 0.0793(16) Uani 1 1 d . . . . .
C36 C 0.8560(7) 0.3840(4) 1.0597(3) 0.132(3) Uani 1 1 d . . . . .
H36A H 0.783377 0.360043 1.053723 0.198 Uiso 1 1 calc R . . . .
H36B H 0.887435 0.392660 1.103379 0.198 Uiso 1 1 calc R . . . .
H36C H 0.838724 0.422383 1.037051 0.198 Uiso 1 1 calc R . . . .
C37 C 0.9731(6) 0.2875(4) 1.0737(3) 0.118(2) Uani 1 1 d . . . . .
H37A H 0.898834 0.265191 1.069201 0.177 Uiso 1 1 calc R . . . .
H37B H 1.028919 0.262142 1.058884 0.177 Uiso 1 1 calc R . . . .
H37C H 1.006552 0.297331 1.116954 0.177 Uiso 1 1 calc R . . . .
C38 C 1.0673(7) 0.3818(5) 1.0433(3) 0.201(6) Uani 1 1 d . . . . .
H38A H 1.053205 0.419657 1.019562 0.302 Uiso 1 1 calc R . . . .
H38B H 1.100500 0.391459 1.086678 0.302 Uiso 1 1 calc R . . . .
H38C H 1.122866 0.356269 1.028608 0.302 Uiso 1 1 calc R . . . .
C39 C 1.0028(9) 0.4339(5) 0.8293(4) 0.236(7) Uani 1 1 d . . . . .
H39A H 1.071390 0.414063 0.856473 0.354 Uiso 1 1 calc R . . . .
H39B H 1.026011 0.452352 0.794665 0.354 Uiso 1 1 calc R . . . .
H39C H 0.972818 0.465511 0.852028 0.354 Uiso 1 1 calc R . . . .
C40 C 0.7950(6) 0.4129(4) 0.7628(4) 0.134(3) Uani 1 1 d . . . . .
H40A H 0.737662 0.379943 0.749680 0.201 Uiso 1 1 calc R . . . .
H40B H 0.761096 0.444101 0.784231 0.201 Uiso 1 1 calc R . . . .
H40C H 0.814289 0.430942 0.726868 0.201 Uiso 1 1 calc R . . . .
C41 C 0.9567(7) 0.3420(4) 0.7633(3) 0.141(3) Uani 1 1 d . . . . .
H41A H 0.897261 0.310747 0.747013 0.212 Uiso 1 1 calc R . . . .
H41B H 0.973925 0.364857 0.729322 0.212 Uiso 1 1 calc R . . . .
H41C H 1.029029 0.322552 0.787230 0.212 Uiso 1 1 calc R . . . .
C42 C 0.3393(8) 0.0967(4) 0.8496(4) 0.150(3) Uani 1 1 d . . . . .
H42A H 0.287163 0.129614 0.855833 0.224 Uiso 1 1 calc R . . . .
H42B H 0.299311 0.057483 0.849502 0.224 Uiso 1 1 calc R . . . .
H42C H 0.411953 0.097190 0.882745 0.224 Uiso 1 1 calc R . . . .
C43 C 0.4500(6) 0.0555(3) 0.7778(5) 0.175(5) Uani 1 1 d . . . . .
H43A H 0.523336 0.056435 0.810486 0.262 Uiso 1 1 calc R . . . .
H43B H 0.410647 0.016182 0.778474 0.262 Uiso 1 1 calc R . . . .
H43C H 0.468205 0.060860 0.738116 0.262 Uiso 1 1 calc R . . . .
C44 C 0.2530(6) 0.1062(4) 0.7370(4) 0.159(4) Uani 1 1 d . . . . .
H44A H 0.202993 0.139514 0.744704 0.239 Uiso 1 1 calc R . . . .
H44B H 0.269640 0.112010 0.697037 0.239 Uiso 1 1 calc R . . . .
H44C H 0.212082 0.067332 0.737395 0.239 Uiso 1 1 calc R . . . .
C45 C 0.6335(7) 0.0703(3) 1.0109(4) 0.131(3) Uani 1 1 d . . . . .
H45A H 0.617797 0.113776 1.014474 0.196 Uiso 1 1 calc R . . . .
H45B H 0.574245 0.052958 0.976396 0.196 Uiso 1 1 calc R . . . .
H45C H 0.629856 0.049446 1.048778 0.196 Uiso 1 1 calc R . . . .
C46 C 0.8500(7) 0.0890(4) 1.0578(3) 0.131(3) Uani 1 1 d . . . . .
H46A H 0.831960 0.132006 1.062683 0.197 Uiso 1 1 calc R . . . .
H46B H 0.845710 0.066402 1.094541 0.197 Uiso 1 1 calc R . . . .
H46C H 0.929656 0.085441 1.051718 0.197 Uiso 1 1 calc R . . . .
C47 C 0.7883(9) -0.0044(3) 0.9943(4) 0.158(4) Uani 1 1 d . . . . .
H47A H 0.867548 -0.007247 0.987535 0.238 Uiso 1 1 calc R . . . .
H47B H 0.786497 -0.026113 1.031900 0.238 Uiso 1 1 calc R . . . .
H47C H 0.730886 -0.022600 0.959517 0.238 Uiso 1 1 calc R . . . .
C48 C 0.7762(5) 0.0488(3) 0.7512(3) 0.111(2) Uani 1 1 d . . . . .
H48A H 0.714759 0.078814 0.733920 0.166 Uiso 1 1 calc R . . . .
H48B H 0.804611 0.030275 0.718178 0.166 Uiso 1 1 calc R . . . .
H48C H 0.743419 0.017205 0.772691 0.166 Uiso 1 1 calc R . . . .
C49 C 0.9313(5) 0.1293(3) 0.7595(3) 0.0958(19) Uani 1 1 d . . . . .
H49A H 0.868702 0.157847 0.739928 0.144 Uiso 1 1 calc R . . . .
H49B H 0.995683 0.151730 0.787165 0.144 Uiso 1 1 calc R . . . .
H49C H 0.961365 0.108730 0.728087 0.144 Uiso 1 1 calc R . . . .
C50 C 0.9807(6) 0.0380(3) 0.8263(3) 0.129(3) Uani 1 1 d . . . . .
H50A H 1.043431 0.060852 0.854569 0.193 Uiso 1 1 calc R . . . .
H50B H 0.951048 0.006145 0.848964 0.193 Uiso 1 1 calc R . . . .
H50C H 1.012240 0.019215 0.794451 0.193 Uiso 1 1 calc R . . . .
C51 C 0.3702(4) 0.1058(2) 0.7875(3) 0.0660(13) Uani 1 1 d . . . . .
C52 C 0.4388(3) 0.16813(19) 0.79369(18) 0.0481(9) Uani 1 1 d . . . . .
H52 H 0.518304 0.170147 0.817319 0.058 Uiso 0 1 calc R . P H 1
C53 C 0.3831(3) 0.2210(2) 0.7645(2) 0.0556(10) Uani 1 1 d . . . . .
H53 H 0.302485 0.218150 0.742678 0.067 Uiso 1 1 calc R . . . .
C54 C 0.4405(3) 0.27847(18) 0.76558(16) 0.0454(9) Uani 1 1 d . . . . .
H54 H 0.518919 0.283516 0.789934 0.054 Uiso 0 1 calc R . P I 1
C55 C 0.3753(4) 0.3333(2) 0.72701(19) 0.0580(10) Uani 1 1 d D U . . .
C56 C 0.2456(10) 0.3201(8) 0.6895(8) 0.110(5) Uani 0.5 1 d D U P J 1
H56A H 0.246835 0.299609 0.651110 0.165 Uiso 0.5 1 calc GR . P J 1
H56B H 0.202197 0.358503 0.680421 0.165 Uiso 0.5 1 calc GR . P J 1
H56C H 0.206722 0.293803 0.713522 0.165 Uiso 0.5 1 calc GR . P J 1
C57 C 0.4458(11) 0.3468(6) 0.6785(5) 0.080(3) Uani 0.5 1 d D U P J 1
H57A H 0.529166 0.353146 0.699217 0.120 Uiso 0.5 1 calc GR . P J 1
H57B H 0.414087 0.383504 0.655438 0.120 Uiso 0.5 1 calc GR . P J 1
H57C H 0.438311 0.312231 0.650338 0.120 Uiso 0.5 1 calc GR . P J 1
C58 C 0.3835(17) 0.3873(5) 0.7704(5) 0.110(5) Uani 0.5 1 d D U P J 1
H58A H 0.322698 0.383576 0.792998 0.165 Uiso 0.5 1 calc GR . P J 1
H58B H 0.371537 0.425235 0.746724 0.165 Uiso 0.5 1 calc GR . P J 1
H58C H 0.461678 0.387870 0.799314 0.165 Uiso 0.5 1 calc GR . P J 1
O1 O 0.5474(2) 0.28895(12) 0.79752(11) 0.0457(6) Uani 1 1 d . . . K 2
O2 O 0.5451(2) 0.16616(12) 0.82668(13) 0.0492(6) Uani 1 1 d . . . K 2
O3 O 0.8026(2) 0.17031(11) 0.83704(12) 0.0443(6) Uani 1 1 d . . . K 2
O4 O 0.7336(3) 0.15869(12) 0.94781(12) 0.0522(7) Uani 1 1 d . . . K 2
O5 O 0.8067(3) 0.29046(14) 0.95894(12) 0.0570(7) Uani 1 1 d . . . K 2
O6 O 0.7995(2) 0.30492(12) 0.83636(12) 0.0506(6) Uani 1 1 d . . . K 2
O7 O 0.5442(2) 0.26201(14) 0.92918(12) 0.0535(7) Uani 1 1 d D . . K 2
H7A H 0.4937(13) 0.252(2) 0.8947(9) 0.080 Uiso 1 1 d DR . . L 2
P1 P 0.46982(8) 0.29111(5) 0.96734(4) 0.0421(2) Uani 1 1 d D . . K 2
Dy1 Dy 0.68501(2) 0.23711(2) 0.87558(2) 0.03227(5) Uani 1 1 d D . . K 2
C2AA C 0.4617(12) 0.3855(7) 0.7236(12) 0.168(9) Uani 0.5 1 d D U P J 2
H2AA H 0.500070 0.399615 0.765009 0.253 Uiso 0.5 1 calc GR . P J 2
H2AB H 0.418200 0.419285 0.699722 0.253 Uiso 0.5 1 calc GR . P J 2
H2AC H 0.521780 0.370740 0.703737 0.253 Uiso 0.5 1 calc GR . P J 2
C0AA C 0.310(2) 0.3107(10) 0.6636(6) 0.199(12) Uani 0.5 1 d D U P J 2
H0AA H 0.365083 0.288714 0.645151 0.298 Uiso 0.5 1 calc GR . P J 2
H0AB H 0.277120 0.345566 0.637739 0.298 Uiso 0.5 1 calc GR . P J 2
H0AC H 0.245947 0.283432 0.667168 0.298 Uiso 0.5 1 calc GR . P J 2
C1AA C 0.2835(15) 0.3573(7) 0.7601(8) 0.122(6) Uani 0.5 1 d D U P J 2
H1AA H 0.218220 0.328244 0.754668 0.183 Uiso 0.5 1 calc GR . P J 2
H1AB H 0.253119 0.396752 0.742670 0.183 Uiso 0.5 1 calc GR . P J 2
H1AC H 0.321216 0.362149 0.803825 0.183 Uiso 0.5 1 calc GR . P J 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.377(7) . ?
C1 C6 1.375(6) . ?
C2 C3 1.356(7) . ?
C3 C4 1.340(7) . ?
C4 C5 1.393(7) . ?
C5 C6 1.377(6) . ?
C6 P1 1.798(4) . ?
C7 C8 1.413(7) . ?
C7 C12 1.380(5) . ?
C8 C9 1.349(8) . ?
C9 C10 1.352(8) . ?
C10 C11 1.386(6) . ?
C11 C12 1.370(6) . ?
C12 P1 1.797(4) . ?
C13 C14 1.363(8) . ?
C13 C18 1.372(6) . ?
C14 C15 1.347(10) . ?
C15 C16 1.365(10) . ?
C16 C17 1.396(8) . ?
C17 C18 1.386(6) . ?
C18 P1 1.786(4) . ?
C21 C22 1.543(6) . ?
C21 C45 1.510(8) . ?
C21 C46 1.550(9) . ?
C21 C47 1.483(8) . ?
C22 C23 1.383(6) . ?
C22 O4 1.257(5) . ?
C23 C24 1.388(6) . ?
C24 C25 1.544(5) . ?
C24 O3 1.257(4) . ?
C25 C48 1.522(7) . ?
C25 C49 1.535(7) . ?
C25 C50 1.491(6) . ?
C26 C27 1.541(6) . ?
C26 C36 1.528(8) . ?
C26 C37 1.524(9) . ?
C26 C38 1.518(8) . ?
C27 C28 1.381(6) . ?
C27 O5 1.256(5) . ?
C28 C29 1.374(6) . ?
C29 C30 1.521(6) . ?
C29 O6 1.268(4) . ?
C30 C39 1.476(8) . ?
C30 C40 1.502(7) . ?
C30 C41 1.558(9) . ?
C42 C51 1.516(8) . ?
C43 C51 1.468(7) . ?
C44 C51 1.514(8) . ?
C51 C52 1.544(6) . ?
C52 C53 1.382(6) . ?
C52 O2 1.253(4) . ?
C53 C54 1.398(6) . ?
C54 C55 1.535(5) . ?
C54 O1 1.271(4) . ?
C55 C56 1.534(10) . ?
C55 C57 1.527(10) . ?
C55 C58 1.495(10) . ?
C55 C2AA 1.513(11) . ?
C55 C0AA 1.493(11) . ?
C55 C1AA 1.517(10) . ?
O1 Dy1 2.309(2) . ?
O2 Dy1 2.279(2) . ?
O3 Dy1 2.280(2) . ?
O4 Dy1 2.293(2) . ?
O5 Dy1 2.315(3) . ?
O6 Dy1 2.278(2) . ?
O7 P1 1.483(3) . ?
O7 Dy1 2.298(3) . ?

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
C6 C1 C2 120.8(5) . . ?
C3 C2 C1 121.1(5) . . ?
C4 C3 C2 119.0(5) . . ?
C3 C4 C5 121.2(5) . . ?
C6 C5 C4 120.3(5) . . ?
C1 C6 C5 117.6(4) . . ?
C1 C6 P1 120.9(3) . . ?
C5 C6 P1 121.5(3) . . ?
C12 C7 C8 118.6(5) . . ?
C9 C8 C7 120.8(5) . . ?
C8 C9 C10 120.1(5) . . ?
C9 C10 C11 120.6(6) . . ?
C12 C11 C10 120.2(5) . . ?
C7 C12 P1 122.1(4) . . ?
C11 C12 C7 119.7(4) . . ?
C11 C12 P1 118.1(3) . . ?
C14 C13 C18 121.6(6) . . ?
C15 C14 C13 119.9(6) . . ?
C14 C15 C16 120.7(6) . . ?
C15 C16 C17 119.9(6) . . ?
C18 C17 C16 119.2(6) . . ?
C13 C18 C17 118.6(5) . . ?
C13 C18 P1 123.8(4) . . ?
C17 C18 P1 117.5(3) . . ?
C22 C21 C46 105.9(5) . . ?
C45 C21 C22 107.9(4) . . ?
C45 C21 C46 107.6(6) . . ?
C47 C21 C22 114.7(5) . . ?
C47 C21 C45 112.6(6) . . ?
C47 C21 C46 107.8(6) . . ?
C23 C22 C21 120.8(4) . . ?
O4 C22 C21 114.9(4) . . ?
O4 C22 C23 124.3(4) . . ?
C22 C23 C24 125.4(4) . . ?
C23 C24 C25 119.3(4) . . ?
O3 C24 C23 124.4(3) . . ?
O3 C24 C25 116.3(4) . . ?
C48 C25 C24 106.8(4) . . ?
C48 C25 C49 107.0(5) . . ?
C49 C25 C24 110.1(4) . . ?
C50 C25 C24 112.0(4) . . ?
C50 C25 C48 113.4(5) . . ?
C50 C25 C49 107.4(5) . . ?
C36 C26 C27 105.7(4) . . ?
C37 C26 C27 109.2(4) . . ?
C37 C26 C36 106.8(5) . . ?
C38 C26 C27 113.1(5) . . ?
C38 C26 C36 113.0(6) . . ?
C38 C26 C37 108.8(6) . . ?
C28 C27 C26 120.7(4) . . ?
O5 C27 C26 115.8(4) . . ?
O5 C27 C28 123.5(4) . . ?
C29 C28 C27 124.7(4) . . ?
C28 C29 C30 121.3(4) . . ?
O6 C29 C28 123.8(4) . . ?
O6 C29 C30 114.9(4) . . ?
C29 C30 C41 107.9(4) . . ?
C39 C30 C29 114.9(5) . . ?
C39 C30 C40 114.4(6) . . ?
C39 C30 C41 106.7(7) . . ?
C40 C30 C29 108.9(4) . . ?
C40 C30 C41 103.2(6) . . ?
C42 C51 C52 105.2(4) . . ?
C43 C51 C42 109.6(6) . . ?
C43 C51 C44 111.5(6) . . ?
C43 C51 C52 109.3(4) . . ?
C44 C51 C42 107.5(6) . . ?
C44 C51 C52 113.4(5) . . ?
C53 C52 C51 120.6(4) . . ?
O2 C52 C51 114.9(4) . . ?
O2 C52 C53 124.5(4) . . ?
C52 C53 C54 124.1(4) . . ?
C53 C54 C55 120.6(4) . . ?
O1 C54 C53 123.4(3) . . ?
O1 C54 C55 116.0(4) . . ?
C56 C55 C54 115.2(7) . . ?
C57 C55 C54 105.4(5) . . ?
C57 C55 C56 105.6(9) . . ?
C58 C55 C54 107.4(5) . . ?
C58 C55 C56 112.7(9) . . ?
C58 C55 C57 110.2(9) . . ?
C2AA C55 C54 111.4(6) . . ?
C2AA C55 C1AA 108.4(11) . . ?
C0AA C55 C54 109.2(8) . . ?
C0AA C55 C2AA 111.9(14) . . ?
C0AA C55 C1AA 108.7(12) . . ?
C1AA C55 C54 107.1(6) . . ?
C54 O1 Dy1 135.2(2) . . ?
C52 O2 Dy1 135.9(3) . . ?
C24 O3 Dy1 133.0(2) . . ?
C22 O4 Dy1 132.8(3) . . ?
C27 O5 Dy1 137.3(3) . . ?
C29 O6 Dy1 137.7(3) . . ?
P1 O7 Dy1 167.0(2) . . ?
C12 P1 C6 106.63(18) . . ?
C18 P1 C6 108.15(19) . . ?
C18 P1 C12 108.0(2) . . ?
O7 P1 C6 112.79(18) . . ?
O7 P1 C12 110.18(17) . . ?
O7 P1 C18 110.89(18) . . ?
O1 Dy1 O5 121.03(11) . . ?
O2 Dy1 O1 72.76(9) . . ?
O2 Dy1 O3 79.20(9) . . ?
O2 Dy1 O4 81.66(10) . . ?
O2 Dy1 O5 156.87(10) . . ?
O2 Dy1 O7 84.16(10) . . ?
O3 Dy1 O1 112.45(9) . . ?
O3 Dy1 O4 74.63(9) . . ?
O3 Dy1 O5 108.42(10) . . ?
O3 Dy1 O7 154.26(10) . . ?
O4 Dy1 O1 151.09(10) . . ?
O4 Dy1 O5 79.58(10) . . ?
O4 Dy1 O7 83.68(10) . . ?
O6 Dy1 O1 75.91(10) . . ?
O6 Dy1 O2 130.78(10) . . ?
O6 Dy1 O3 78.91(10) . . ?
O6 Dy1 O4 132.48(10) . . ?
O6 Dy1 O5 72.33(9) . . ?
O6 Dy1 O7 126.65(11) . . ?
O7 Dy1 O1 80.60(9) . . ?
O7 Dy1 O5 80.45(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
