# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_p607c
_database_code_depnum_ccdc_archive 'CCDC 1880458'
loop_
_audit_author_name
_audit_author_address
'Christopher Anson'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2018-11-21 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;
_audit_creation_date             2018-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H72 Cr2 Dy2 N4 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H78 Cr2 Dy2 N6 O18'
_chemical_formula_weight         1744.40
_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'
Cr Cr 0.3209 0.6236 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.044(3)
_cell_length_b                   10.4184(9)
_cell_length_c                   24.335(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.793(9)
_cell_angle_gamma                90
_cell_volume                     7085.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      1.46
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XPREP (BrukerAXS Inc., 2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4031
_reflns_number_total             6736
_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_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00145(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6736
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.863
_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)+(0.0371P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.88 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.29529(2) 0.55196(3) 0.42642(2) 0.04108(12) Uani 1 1 d . . . . .
Cr1 Cr 0.24062(4) 0.83904(10) 0.45012(4) 0.0409(3) Uani 1 1 d . . . . .
O1 O 0.29332(15) 0.7341(4) 0.48812(16) 0.0399(10) Uani 1 1 d D . . . .
H1 H 0.3238(15) 0.767(6) 0.494(3) 0.048 Uiso 1 1 d DR . . . .
N1 N 0.22016(19) 0.4184(5) 0.3957(2) 0.0482(15) Uani 1 1 d . . . . .
C1 C 0.2076(3) 0.3501(7) 0.4462(3) 0.058(2) Uani 1 1 d . . . . .
H1A H 0.231049 0.280468 0.454796 0.069 Uiso 1 1 calc R . . . .
H1B H 0.175655 0.310152 0.438873 0.069 Uiso 1 1 calc R . . . .
C2 C 0.2069(2) 0.4386(8) 0.4965(3) 0.0548(17) Uani 1 1 d . . . . .
H2A H 0.177950 0.493459 0.492958 0.066 Uiso 1 1 calc R . . . .
H2B H 0.206178 0.386776 0.530553 0.066 Uiso 1 1 calc R . . . .
O2 O 0.22989(15) 0.6866(4) 0.40332(16) 0.0430(11) Uani 1 1 d . . . . .
C3 C 0.1822(3) 0.5047(8) 0.3710(4) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.183352 0.502698 0.330492 0.083 Uiso 1 1 calc R . . . .
H3B H 0.150871 0.468988 0.379254 0.083 Uiso 1 1 calc R . . . .
C4 C 0.1840(3) 0.6390(8) 0.3887(4) 0.084(3) Uani 1 1 d . . . . .
H4A H 0.168905 0.692479 0.358412 0.101 Uiso 1 1 calc R . . . .
H4B H 0.164668 0.648401 0.420668 0.101 Uiso 1 1 calc R . . . .
O3 O 0.24847(15) 0.5159(4) 0.49945(16) 0.0422(11) Uani 1 1 d . . . . .
C5 C 0.2315(3) 0.3232(7) 0.3545(3) 0.0542(19) Uani 1 1 d . . . . .
H5A H 0.201370 0.284887 0.337746 0.065 Uiso 1 1 calc R . . . .
H5B H 0.250853 0.253588 0.372835 0.065 Uiso 1 1 calc R . . . .
C6 C 0.2582(3) 0.3808(8) 0.3103(3) 0.0542(19) Uani 1 1 d . . . . .
C7 C 0.2555(3) 0.3294(9) 0.2569(3) 0.067(2) Uani 1 1 d . . . . .
H7 H 0.235133 0.258517 0.247472 0.081 Uiso 1 1 calc R . . . .
C8 C 0.2827(4) 0.3834(11) 0.2184(3) 0.081(3) Uani 1 1 d . . . . .
H8 H 0.281495 0.349786 0.181979 0.097 Uiso 1 1 calc R . . . .
C9 C 0.3119(3) 0.4872(9) 0.2332(3) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.330283 0.527264 0.206966 0.084 Uiso 1 1 calc R . . . .
C10 C 0.3137(3) 0.5318(8) 0.2876(3) 0.062(2) Uani 1 1 d . . . . .
H10 H 0.334734 0.600293 0.298415 0.074 Uiso 1 1 calc R . . . .
N2 N 0.2864(2) 0.4807(5) 0.3251(2) 0.0506(15) Uani 1 1 d . . . . .
O4 O 0.28324(16) 0.9133(4) 0.39819(17) 0.0456(11) Uani 1 1 d . . . . .
O5 O 0.32538(16) 0.7350(5) 0.38025(18) 0.0484(11) Uani 1 1 d . . . . .
C11 C 0.3155(2) 0.8501(8) 0.3745(3) 0.0492(17) Uani 1 1 d . . . . .
C12 C 0.3430(2) 0.9312(7) 0.3363(2) 0.0466(17) Uani 1 1 d . . . . .
C13 C 0.3335(3) 1.0610(8) 0.3289(3) 0.0557(17) Uani 1 1 d . . . . .
H13 H 0.308294 1.099730 0.346811 0.067 Uiso 1 1 calc R . . . .
C14 C 0.3605(3) 1.1343(8) 0.2956(3) 0.061(2) Uani 1 1 d . . . . .
H14 H 0.353559 1.223062 0.290793 0.073 Uiso 1 1 calc R . . . .
C15 C 0.3975(3) 1.0807(8) 0.2692(3) 0.058(2) Uani 1 1 d . . . . .
C16 C 0.4052(3) 0.9502(10) 0.2754(3) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.429535 0.910271 0.256469 0.084 Uiso 1 1 calc R . . . .
C17 C 0.3793(3) 0.8794(9) 0.3075(4) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.385782 0.790100 0.310850 0.081 Uiso 1 1 calc R . . . .
C18 C 0.4273(3) 1.1658(9) 0.2354(3) 0.076(3) Uani 1 1 d . . . . .
H18A H 0.426615 1.253915 0.249434 0.114 Uiso 1 1 calc GR . . . .
H18B H 0.414279 1.164148 0.196797 0.114 Uiso 1 1 calc GR . . . .
H18C H 0.460385 1.134607 0.238133 0.114 Uiso 1 1 calc GR . . . .
O6 O 0.31706(16) 0.5788(4) 0.58651(16) 0.0458(11) Uani 1 1 d . . . . .
O7 O 0.34805(16) 0.5118(4) 0.50899(17) 0.0478(12) Uani 1 1 d . . . . .
C19 C 0.3484(2) 0.5234(6) 0.5601(3) 0.0456(17) Uani 1 1 d . . . . .
C20 C 0.3908(2) 0.4702(7) 0.5942(3) 0.0491(17) Uani 1 1 d . . . . .
C21 C 0.4159(3) 0.3676(8) 0.5743(3) 0.066(2) Uani 1 1 d . . . . .
H21 H 0.404689 0.328160 0.540483 0.079 Uiso 1 1 calc R . . . .
C22 C 0.4575(3) 0.3215(9) 0.6034(4) 0.082(3) Uani 1 1 d . . . . .
H22 H 0.473790 0.249458 0.589921 0.098 Uiso 1 1 calc R . . . .
C23 C 0.4746(3) 0.3801(10) 0.6510(4) 0.078(3) Uani 1 1 d . . . . .
C24 C 0.4503(3) 0.4815(9) 0.6707(4) 0.074(3) Uani 1 1 d . . . . .
H24 H 0.462492 0.522700 0.703781 0.088 Uiso 1 1 calc R . . . .
C25 C 0.4078(3) 0.5254(8) 0.6432(3) 0.062(2) Uani 1 1 d . . . . .
H25 H 0.390563 0.593489 0.658356 0.074 Uiso 1 1 calc R . . . .
C26 C 0.5228(4) 0.3323(12) 0.6790(5) 0.118(4) Uani 1 1 d . . . . .
H26A H 0.525348 0.239404 0.673807 0.177 Uiso 1 1 calc GR . . . .
H26B H 0.524333 0.351739 0.718546 0.177 Uiso 1 1 calc GR . . . .
H26C H 0.549140 0.375491 0.662542 0.177 Uiso 1 1 calc GR . . . .
O8 O 0.32770(16) 0.3346(5) 0.42412(18) 0.0483(11) Uani 1 1 d . . . . .
O9 O 0.37425(16) 0.4945(5) 0.40025(18) 0.0468(12) Uani 1 1 d . . . . .
C27 C 0.3680(3) 0.3764(8) 0.4123(3) 0.0477(18) Uani 1 1 d . . . . .
C28 C 0.4102(2) 0.2882(7) 0.4120(3) 0.0471(17) Uani 1 1 d . . . . .
C29 C 0.4514(3) 0.3263(7) 0.3888(3) 0.0556(18) Uani 1 1 d . . . . .
H29 H 0.453273 0.410273 0.373897 0.067 Uiso 1 1 calc R . . . .
C30 C 0.4899(3) 0.2437(8) 0.3870(3) 0.065(2) Uani 1 1 d . . . . .
H30 H 0.517758 0.271453 0.370693 0.077 Uiso 1 1 calc R . . . .
C31 C 0.4882(3) 0.1205(9) 0.4088(3) 0.065(2) Uani 1 1 d . . . . .
C32 C 0.4478(3) 0.0821(7) 0.4319(3) 0.066(2) Uani 1 1 d . . . . .
H32 H 0.446256 -0.001912 0.446742 0.079 Uiso 1 1 calc R . . . .
C33 C 0.4089(3) 0.1644(8) 0.4338(3) 0.060(2) Uani 1 1 d . . . . .
H33 H 0.381122 0.136083 0.450202 0.072 Uiso 1 1 calc R . . . .
C34 C 0.5294(3) 0.0267(10) 0.4056(4) 0.097(3) Uani 1 1 d . . . . .
H34A H 0.536208 -0.015426 0.441394 0.145 Uiso 1 1 calc GR . . . .
H34B H 0.557940 0.073222 0.395933 0.145 Uiso 1 1 calc GR . . . .
H34C H 0.520727 -0.038142 0.377342 0.145 Uiso 1 1 calc GR . . . .
N41 N 0.3943(3) 0.8095(9) 0.4995(4) 0.095(3) Uani 1 1 d . . . A 1
C41 C 0.4220(4) 0.7285(11) 0.4934(4) 0.082(3) Uani 1 1 d . . . A 1
C42 C 0.4565(3) 0.6238(10) 0.4888(4) 0.089(3) Uani 1 1 d . . . A 1
H42A H 0.456868 0.568941 0.521582 0.133 Uiso 1 1 calc GR . . A 1
H42B H 0.488512 0.659968 0.486089 0.133 Uiso 1 1 calc GR . . A 1
H42C H 0.447303 0.572740 0.455844 0.133 Uiso 1 1 calc GR . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.423(4) . ?
Dy1 N1 2.583(5) . ?
Dy1 O2 2.340(4) . ?
Dy1 O3 2.327(4) . ?
Dy1 N2 2.567(5) . ?
Dy1 O5 2.402(5) . ?
Dy1 O7 2.430(4) . ?
Dy1 O8 2.442(5) . ?
Dy1 O9 2.430(4) . ?
Cr1 O1 1.996(4) 7_566 ?
Cr1 O1 2.002(4) . ?
Cr1 O2 1.963(4) . ?
Cr1 O3 1.955(4) 7_566 ?
Cr1 O4 1.969(4) . ?
Cr1 O6 1.976(4) 7_566 ?
O1 H1 0.92(4) . ?
N1 C1 1.487(9) . ?
N1 C3 1.482(9) . ?
N1 C5 1.464(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.534(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O3 1.414(8) . ?
O2 C4 1.397(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.463(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.488(10) . ?
C6 C7 1.401(9) . ?
C6 N2 1.338(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(10) . ?
C10 H10 0.9500 . ?
C10 N2 1.347(9) . ?
O4 C11 1.293(8) . ?
O5 C11 1.235(8) . ?
C11 C12 1.515(10) . ?
C12 C13 1.386(11) . ?
C12 C17 1.391(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(11) . ?
C15 C16 1.383(12) . ?
C15 C18 1.509(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.335(11) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O6 C19 1.270(8) . ?
O7 C19 1.248(7) . ?
C19 C20 1.498(9) . ?
C20 C21 1.390(10) . ?
C20 C25 1.373(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.363(13) . ?
C23 C24 1.366(12) . ?
C23 C26 1.543(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(10) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O8 C27 1.266(8) . ?
O9 C27 1.280(8) . ?
C27 C28 1.499(10) . ?
C28 C29 1.386(10) . ?
C28 C33 1.397(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(11) . ?
C31 C32 1.365(11) . ?
C31 C34 1.520(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(10) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N41 C41 1.165(12) . ?
C41 C42 1.469(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 N1 122.74(16) . . ?
O1 Dy1 N2 144.72(16) . . ?
O1 Dy1 O7 70.50(14) . . ?
O1 Dy1 O8 140.17(14) . . ?
O1 Dy1 O9 115.07(15) . . ?
O2 Dy1 O1 67.76(14) . . ?
O2 Dy1 N1 69.47(16) . . ?
O2 Dy1 N2 86.09(16) . . ?
O2 Dy1 O5 73.18(16) . . ?
O2 Dy1 O7 135.46(14) . . ?
O2 Dy1 O8 146.72(15) . . ?
O2 Dy1 O9 142.94(16) . . ?
O3 Dy1 O1 67.02(14) . . ?
O3 Dy1 N1 68.59(16) . . ?
O3 Dy1 O2 78.42(15) . . ?
O3 Dy1 N2 132.18(17) . . ?
O3 Dy1 O5 136.74(15) . . ?
O3 Dy1 O7 71.58(15) . . ?
O3 Dy1 O8 95.89(15) . . ?
O3 Dy1 O9 138.18(15) . . ?
N2 Dy1 N1 63.60(19) . . ?
O5 Dy1 O1 72.26(15) . . ?
O5 Dy1 N1 127.05(16) . . ?
O5 Dy1 N2 77.88(17) . . ?
O5 Dy1 O7 108.06(16) . . ?
O5 Dy1 O8 125.41(16) . . ?
O5 Dy1 O9 73.11(16) . . ?
O7 Dy1 N1 124.88(17) . . ?
O7 Dy1 N2 138.39(17) . . ?
O7 Dy1 O8 69.96(15) . . ?
O8 Dy1 N1 77.88(16) . . ?
O8 Dy1 N2 73.50(16) . . ?
O9 Dy1 N1 122.07(17) . . ?
O9 Dy1 N2 72.18(17) . . ?
O9 Dy1 O7 70.67(15) . . ?
O9 Dy1 O8 54.31(16) . . ?
O1 Cr1 O1 79.85(19) 7_566 . ?
O2 Cr1 O1 93.92(19) . 7_566 ?
O2 Cr1 O1 84.12(17) . . ?
O2 Cr1 O4 90.99(18) . . ?
O2 Cr1 O6 90.51(18) . 7_566 ?
O3 Cr1 O1 93.53(18) 7_566 . ?
O3 Cr1 O1 83.22(18) 7_566 7_566 ?
O3 Cr1 O2 176.59(18) 7_566 . ?
O3 Cr1 O4 91.59(18) 7_566 . ?
O3 Cr1 O6 91.57(18) 7_566 7_566 ?
O4 Cr1 O1 92.68(18) . . ?
O4 Cr1 O1 170.58(17) . 7_566 ?
O4 Cr1 O6 93.34(18) . 7_566 ?
O6 Cr1 O1 171.99(19) 7_566 . ?
O6 Cr1 O1 94.65(18) 7_566 7_566 ?
Dy1 O1 H1 109(4) . . ?
Cr1 O1 Dy1 101.82(19) 7_566 . ?
Cr1 O1 Dy1 101.28(16) . . ?
Cr1 O1 Cr1 100.15(19) 7_566 . ?
Cr1 O1 H1 121(4) . . ?
Cr1 O1 H1 121(4) 7_566 . ?
C1 N1 Dy1 105.2(4) . . ?
C3 N1 Dy1 109.3(4) . . ?
C3 N1 C1 114.4(6) . . ?
C5 N1 Dy1 110.2(4) . . ?
C5 N1 C1 108.8(5) . . ?
C5 N1 C3 108.8(6) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.1(6) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O3 C2 C1 108.4(5) . . ?
O3 C2 H2A 110.0 . . ?
O3 C2 H2B 110.0 . . ?
Cr1 O2 Dy1 105.46(17) . . ?
C4 O2 Dy1 122.4(4) . . ?
C4 O2 Cr1 121.9(5) . . ?
N1 C3 H3A 108.0 . . ?
N1 C3 H3B 108.0 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 N1 117.1(7) . . ?
C4 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
O2 C4 C3 115.0(8) . . ?
O2 C4 H4A 108.5 . . ?
O2 C4 H4B 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
Cr1 O3 Dy1 106.61(18) 7_566 . ?
C2 O3 Dy1 124.7(4) . . ?
C2 O3 Cr1 123.8(4) . 7_566 ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
N1 C5 C6 111.9(6) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C7 C6 C5 121.6(7) . . ?
N2 C6 C5 116.3(6) . . ?
N2 C6 C7 122.1(8) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(8) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(8) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(8) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 118.9 . . ?
N2 C10 C9 122.2(8) . . ?
N2 C10 H10 118.9 . . ?
C6 N2 Dy1 119.4(5) . . ?
C6 N2 C10 118.8(6) . . ?
C10 N2 Dy1 121.4(5) . . ?
C11 O4 Cr1 124.8(4) . . ?
C11 O5 Dy1 137.7(4) . . ?
O4 C11 C12 113.6(7) . . ?
O5 C11 O4 127.0(6) . . ?
O5 C11 C12 119.4(6) . . ?
C13 C12 C11 121.4(6) . . ?
C13 C12 C17 117.1(7) . . ?
C17 C12 C11 121.5(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(7) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(8) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 117.7(7) . . ?
C14 C15 C18 119.1(8) . . ?
C16 C15 C18 123.2(8) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(8) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 H17 118.7 . . ?
C16 C17 C12 122.5(8) . . ?
C16 C17 H17 118.7 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O6 Cr1 122.9(4) . 7_566 ?
C19 O7 Dy1 139.5(4) . . ?
O6 C19 C20 116.0(6) . . ?
O7 C19 O6 126.9(6) . . ?
O7 C19 C20 117.1(6) . . ?
C21 C20 C19 119.6(6) . . ?
C25 C20 C19 121.9(7) . . ?
C25 C20 C21 118.4(7) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(8) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(9) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 119.7(8) . . ?
C22 C23 C26 117.7(9) . . ?
C24 C23 C26 122.6(9) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(8) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 120.0(8) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O8 Dy1 91.6(4) . . ?
C27 O9 Dy1 91.8(4) . . ?
O8 C27 Dy1 61.4(4) . . ?
O8 C27 O9 121.6(7) . . ?
O8 C27 C28 120.7(7) . . ?
O9 C27 Dy1 60.8(4) . . ?
O9 C27 C28 117.7(7) . . ?
C28 C27 Dy1 172.2(5) . . ?
C29 C28 C27 120.8(6) . . ?
C29 C28 C33 118.0(7) . . ?
C33 C28 C27 121.2(7) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(7) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(8) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C34 121.5(8) . . ?
C32 C31 C30 118.8(7) . . ?
C32 C31 C34 119.6(8) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(7) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(7) . . ?
C32 C33 H33 119.7 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N41 C41 C42 176.8(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N41 0.92(4) 2.02(4) 2.928(9) 169(6) . yes

_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_pmn32dy2
_database_code_depnum_ccdc_archive 'CCDC 1880459'
loop_
_audit_author_name
_audit_author_address
'Christopher Anson'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2018-11-21 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;
_audit_creation_date             2018-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H72 Dy2 Mn2 N4 O18, 2(C H4 O), C2 H3 N'
_chemical_formula_sum            'C72 H83 Dy2 Mn2 N5 O20'
_chemical_formula_weight         1773.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H80Mn2Dy2N16O30
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1952(2)
_cell_length_b                   13.2472(3)
_cell_length_c                   14.6071(3)
_cell_angle_alpha                111.771(2)
_cell_angle_beta                 93.386(2)
_cell_angle_gamma                110.092(2)
_cell_volume                     1845.67(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14388
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      70.7190
_cell_measurement_theta_min      3.9010
_shelx_estimated_absorpt_T_max   0.542
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    13.983
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.895
_diffrn_reflns_theta_min         3.335
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0534
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   88.0000   84.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -19.0000  -90.0000 117

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega  -15.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega  -16.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 10 omega   23.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 12 omega   99.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   88.0000   84.0000 79

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00  138.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 16 omega   35.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
 17 omega   86.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
 18 omega   36.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 19 omega   57.00  151.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 21 omega   36.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
 22 omega   36.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
 24 omega   36.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 25 omega   35.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   60.0000 143

#__ type_ start__ end____ width___ exp.time_
 26 omega   40.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 27 omega  -26.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
 28 omega  -44.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000 -150.0000 117

#__ type_ start__ end____ width___ exp.time_
 29 omega   24.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 30 omega   28.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
 31 omega   24.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 32 omega   24.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 33 omega   24.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 34 omega   24.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
 35 omega   82.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
 36 omega   78.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 37 omega   82.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
 38 omega   78.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 39 omega   82.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -180.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0581744000
_diffrn_orient_matrix_UB_12      -0.0072214000
_diffrn_orient_matrix_UB_13      0.0945014000
_diffrn_orient_matrix_UB_21      -0.1175585000
_diffrn_orient_matrix_UB_22      0.0117953000
_diffrn_orient_matrix_UB_23      0.0458741000
_diffrn_orient_matrix_UB_31      -0.0727616000
_diffrn_orient_matrix_UB_32      -0.1355548000
_diffrn_orient_matrix_UB_33      -0.0498048000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6602
_reflns_number_total             7030
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.038
_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)+(0.0353P)²+0.6127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of O1, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H41A of O41A, H42A of O42A
2. Restrained distances
 H41A-O42A
 1.98 with sigma of 0.04
 H42A-O9
 1.92 with sigma of 0.04
 O1-H1
 0.88 with sigma of 0.04
 O41A-C41A \\sim O42A-C42A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C41B \\sim N41B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 O41A, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O42A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N41B, C41B, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O41A(0.5) H41A(0.5) C41A(0.5) H41B(0.5) H41C(0.5) H41D(0.5)
 O42A(0.5) H42A(0.5) C42A(0.5) H42B(0.5) H42C(0.5) H42D(0.5) N41B(0.5)
 C41B(0.5) C42B(0.5) H42E(0.5) H42F(0.5) H42G(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30), C32(H32), C33(H33)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C41A(H41B,H41C,
 H41D), C42A(H42B,H42C,H42D), C42B(H42E,H42F,H42G)
6.d Idealised tetrahedral OH refined as rotating group:
 O41A(H41A), O42A(H42A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.45726(2) 0.26501(2) 0.33480(2) 0.02448(5) Uani 1 1 d . . . . .
Mn1 Mn 0.56528(4) 0.56243(3) 0.42669(2) 0.02172(9) Uani 1 1 d . . . . .
O1 O 0.40750(17) 0.43182(15) 0.42054(12) 0.0233(4) Uani 1 1 d D . . . .
H1 H 0.339(2) 0.421(3) 0.395(2) 0.028 Uiso 1 1 d DR . . . .
N1 N 0.6813(2) 0.2672(2) 0.40268(15) 0.0296(5) Uani 1 1 d . . . . .
C1 C 0.7859(3) 0.3857(3) 0.4322(2) 0.0349(6) Uani 1 1 d . . . . .
H1A H 0.869128 0.376852 0.422324 0.042 Uiso 1 1 calc R . . . .
H1B H 0.795985 0.434035 0.504756 0.042 Uiso 1 1 calc R . . . .
C2 C 0.7585(3) 0.4499(3) 0.3717(2) 0.0310(6) Uani 1 1 d . . . . .
H2A H 0.820101 0.533858 0.403038 0.037 Uiso 1 1 calc R . . . .
H2B H 0.770132 0.413517 0.302066 0.037 Uiso 1 1 calc R . . . .
O2 O 0.62907(16) 0.44248(16) 0.36973(12) 0.0263(4) Uani 1 1 d . . . . .
C3 C 0.6628(3) 0.2390(3) 0.49124(19) 0.0316(6) Uani 1 1 d . . . . .
H3A H 0.747430 0.248927 0.525972 0.038 Uiso 1 1 calc R . . . .
H3B H 0.602443 0.155358 0.468116 0.038 Uiso 1 1 calc R . . . .
C4 C 0.6088(2) 0.3176(2) 0.56475(18) 0.0283(5) Uani 1 1 d . . . . .
H4A H 0.579634 0.286002 0.614877 0.034 Uiso 1 1 calc R . . . .
H4B H 0.677272 0.398279 0.601262 0.034 Uiso 1 1 calc R . . . .
O3 O 0.50229(16) 0.32198(15) 0.51102(11) 0.0248(4) Uani 1 1 d . . . . .
C5 C 0.7099(3) 0.1736(3) 0.3258(2) 0.0370(7) Uani 1 1 d . . . . .
H5A H 0.658490 0.096628 0.326888 0.044 Uiso 1 1 calc R . . . .
H5B H 0.803201 0.189467 0.343741 0.044 Uiso 1 1 calc R . . . .
C6 C 0.6797(3) 0.1647(3) 0.2210(2) 0.0352(6) Uani 1 1 d . . . . .
C7 C 0.7437(3) 0.1179(3) 0.1484(2) 0.0502(8) Uani 1 1 d . . . . .
H7 H 0.810058 0.094611 0.165638 0.060 Uiso 1 1 calc R . . . .
C8 C 0.7110(4) 0.1054(4) 0.0519(2) 0.0607(10) Uani 1 1 d . . . . .
H8 H 0.751196 0.070085 0.000886 0.073 Uiso 1 1 calc R . . . .
C9 C 0.6175(4) 0.1452(4) 0.0297(2) 0.0548(9) Uani 1 1 d . . . . .
H9 H 0.596575 0.142706 -0.035345 0.066 Uiso 1 1 calc R . . . .
C10 C 0.5565(3) 0.1884(3) 0.1051(2) 0.0425(7) Uani 1 1 d . . . . .
H10 H 0.489791 0.212103 0.089513 0.051 Uiso 1 1 calc R . . . .
N2 N 0.5859(2) 0.1988(2) 0.19930(16) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.47291(18) 0.52329(16) 0.27653(12) 0.0301(4) Uani 1 1 d . . . . .
O5 O 0.39463(18) 0.32470(16) 0.21193(12) 0.0300(4) Uani 1 1 d . . . . .
C11 C 0.4158(2) 0.4215(2) 0.20555(17) 0.0277(6) Uani 1 1 d . . . . .
C12 C 0.3705(3) 0.4156(3) 0.10408(18) 0.0305(6) Uani 1 1 d . . . . .
C13 C 0.3183(3) 0.3085(3) 0.0200(2) 0.0420(7) Uani 1 1 d . . . . .
H13 H 0.306916 0.237473 0.026994 0.050 Uiso 1 1 calc R . . . .
C14 C 0.2824(3) 0.3041(3) -0.0744(2) 0.0524(9) Uani 1 1 d . . . . .
H14 H 0.248233 0.229941 -0.131448 0.063 Uiso 1 1 calc R . . . .
C15 C 0.2951(3) 0.4049(4) -0.0874(2) 0.0481(8) Uani 1 1 d . . . . .
C16 C 0.3439(3) 0.5114(3) -0.0027(2) 0.0441(8) Uani 1 1 d . . . . .
H16 H 0.351353 0.581833 -0.009321 0.053 Uiso 1 1 calc R . . . .
C17 C 0.3823(3) 0.5171(3) 0.0920(2) 0.0361(6) Uani 1 1 d . . . . .
H17 H 0.417001 0.591326 0.148942 0.043 Uiso 1 1 calc R . . . .
C18 C 0.2574(4) 0.3983(4) -0.1911(2) 0.0719(13) Uani 1 1 d . . . . .
H18A H 0.311478 0.367592 -0.234764 0.108 Uiso 1 1 calc GR . . . .
H18B H 0.270770 0.477520 -0.185917 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.165542 0.345572 -0.220050 0.108 Uiso 1 1 calc GR . . . .
O6 O 0.26174(17) 0.31499(16) 0.54414(12) 0.0279(4) Uani 1 1 d . . . . .
O7 O 0.24821(17) 0.20139(16) 0.38143(12) 0.0304(4) Uani 1 1 d . . . . .
C19 C 0.2018(2) 0.2272(2) 0.45813(18) 0.0268(5) Uani 1 1 d . . . . .
C20 C 0.0646(2) 0.1517(2) 0.45298(19) 0.0275(5) Uani 1 1 d . . . . .
C21 C 0.0090(3) 0.1750(3) 0.5374(2) 0.0337(6) Uani 1 1 d . . . . .
H21 H 0.057574 0.241409 0.598773 0.040 Uiso 1 1 calc R . . . .
C22 C -0.1166(3) 0.1022(3) 0.5323(2) 0.0390(7) Uani 1 1 d . . . . .
H22 H -0.152485 0.118677 0.590829 0.047 Uiso 1 1 calc R . . . .
C23 C -0.1910(3) 0.0057(3) 0.4435(2) 0.0369(6) Uani 1 1 d . . . . .
C24 C -0.1355(3) -0.0157(3) 0.3597(2) 0.0418(7) Uani 1 1 d . . . . .
H24 H -0.185041 -0.080823 0.297817 0.050 Uiso 1 1 calc R . . . .
C25 C -0.0097(3) 0.0557(3) 0.3640(2) 0.0363(6) Uani 1 1 d . . . . .
H25 H 0.026167 0.038665 0.305494 0.044 Uiso 1 1 calc R . . . .
C26 C -0.3278(3) -0.0732(3) 0.4388(3) 0.0526(9) Uani 1 1 d . . . . .
H26A H -0.390011 -0.049491 0.410977 0.079 Uiso 1 1 calc GR . . . .
H26B H -0.338080 -0.065919 0.506795 0.079 Uiso 1 1 calc GR . . . .
H26C H -0.344089 -0.155505 0.395379 0.079 Uiso 1 1 calc GR . . . .
O8 O 0.42128(18) 0.06961(16) 0.31842(13) 0.0331(4) Uani 1 1 d . . . . .
O9 O 0.29821(19) 0.07353(17) 0.19726(13) 0.0337(4) Uani 1 1 d D . . . .
C27 C 0.3266(3) 0.0176(2) 0.24343(18) 0.0302(6) Uani 1 1 d . . . . .
C28 C 0.2476(3) -0.1103(2) 0.21168(19) 0.0324(6) Uani 1 1 d . . . . .
C29 C 0.1257(3) -0.1661(3) 0.1472(2) 0.0429(7) Uani 1 1 d . . . . .
H29 H 0.092725 -0.122882 0.120934 0.052 Uiso 1 1 calc R . . . .
C30 C 0.0526(3) -0.2841(3) 0.1212(3) 0.0562(9) Uani 1 1 d . . . . .
H30 H -0.030360 -0.320856 0.076931 0.067 Uiso 1 1 calc R . . . .
C31 C 0.0964(3) -0.3505(3) 0.1578(3) 0.0512(8) Uani 1 1 d . . . . .
C32 C 0.2182(3) -0.2939(3) 0.2220(2) 0.0455(7) Uani 1 1 d . . . . .
H32 H 0.251191 -0.337437 0.247845 0.055 Uiso 1 1 calc R . . . .
C33 C 0.2921(3) -0.1764(3) 0.2489(2) 0.0395(7) Uani 1 1 d . . . . .
H33 H 0.374724 -0.139838 0.293518 0.047 Uiso 1 1 calc R . . . .
C34 C 0.0159(5) -0.4791(3) 0.1313(4) 0.0828(14) Uani 1 1 d . . . . .
H34A H 0.069213 -0.525230 0.109411 0.124 Uiso 1 1 calc GR . . . .
H34B H -0.059143 -0.508415 0.076666 0.124 Uiso 1 1 calc GR . . . .
H34C H -0.014731 -0.487207 0.190729 0.124 Uiso 1 1 calc GR . . . .
O41A O 0.1316(7) 0.3562(7) 0.3303(6) 0.0516(16) Uani 0.5 1 d D U P A 1
H41A H 0.112382 0.283304 0.299461 0.077 Uiso 0.5 1 calc DGR . P A 1
C41A C 0.0821(7) 0.3946(7) 0.2695(6) 0.060(2) Uani 0.5 1 d D U P A 1
H41B H 0.075804 0.469501 0.310567 0.090 Uiso 0.5 1 calc GR . P A 1
H41C H -0.004667 0.335554 0.230855 0.090 Uiso 0.5 1 calc GR . P A 1
H41D H 0.139374 0.406730 0.222936 0.090 Uiso 0.5 1 calc GR . P A 1
O42A O 0.0763(6) 0.1244(5) 0.1724(4) 0.0556(14) Uani 0.5 1 d D U P B 1
H42A H 0.139240 0.109312 0.188690 0.083 Uiso 0.5 1 calc DGR . P B 1
C42A C 0.0546(8) 0.0956(9) 0.0708(5) 0.078(3) Uani 0.5 1 d D U P B 1
H42B H 0.134343 0.095372 0.046582 0.117 Uiso 0.5 1 calc GR . P B 1
H42C H 0.029503 0.153977 0.058136 0.117 Uiso 0.5 1 calc GR . P B 1
H42D H -0.015464 0.016959 0.035164 0.117 Uiso 0.5 1 calc GR . P B 1
N41B N 0.1201(16) 0.3790(11) 0.3125(9) 0.119(6) Uani 0.5 1 d . U P C 2
C41B C 0.1026(7) 0.2972(7) 0.2516(6) 0.0560(18) Uani 0.5 1 d . U P C 2
C42B C 0.0886(8) 0.1917(8) 0.1648(7) 0.063(2) Uani 0.5 1 d . U P C 2
H42E H -0.003509 0.138010 0.140514 0.095 Uiso 0.5 1 calc GR . P C 2
H42F H 0.138754 0.152195 0.183954 0.095 Uiso 0.5 1 calc GR . P C 2
H42G H 0.121009 0.213565 0.111089 0.095 Uiso 0.5 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.3742(17) . ?
Dy1 N1 2.628(2) . ?
Dy1 O2 2.3183(18) . ?
Dy1 O3 2.3652(15) . ?
Dy1 N2 2.584(2) . ?
Dy1 O5 2.3713(16) . ?
Dy1 O7 2.4311(18) . ?
Dy1 O8 2.3943(18) . ?
Dy1 O9 2.5170(19) . ?
Mn1 O1 1.9718(18) . ?
Mn1 O1 2.2036(16) 2_666 ?
Mn1 O2 1.8963(16) . ?
Mn1 O3 1.8944(16) 2_666 ?
Mn1 O4 2.1608(16) . ?
Mn1 O6 1.9486(18) 2_666 ?
O1 H1 0.78(2) . ?
N1 C1 1.482(4) . ?
N1 C3 1.481(3) . ?
N1 C5 1.478(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O2 1.416(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.511(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O3 1.418(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(4) . ?
C6 C7 1.390(4) . ?
C6 N2 1.342(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9500 . ?
C10 N2 1.339(3) . ?
O4 C11 1.262(3) . ?
O5 C11 1.262(3) . ?
C11 C12 1.503(3) . ?
C12 C13 1.384(4) . ?
C12 C17 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(5) . ?
C15 C16 1.384(5) . ?
C15 C18 1.511(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O6 C19 1.289(3) . ?
O7 C19 1.244(3) . ?
C19 C20 1.497(4) . ?
C20 C21 1.394(4) . ?
C20 C25 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 C24 1.386(4) . ?
C23 C26 1.509(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O8 C27 1.265(3) . ?
O9 C27 1.270(3) . ?
C27 C28 1.486(4) . ?
C28 C29 1.392(4) . ?
C28 C33 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(5) . ?
C31 C32 1.388(5) . ?
C31 C34 1.510(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O41A H41A 0.8400 . ?
O41A C41A 1.351(8) . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41A H41D 0.9800 . ?
O42A H42A 0.8400 . ?
O42A C42A 1.371(8) . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42A H42D 0.9800 . ?
N41B C41B 1.059(15) . ?
C41B C42B 1.448(12) . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C42B H42G 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 N1 118.40(6) . . ?
O1 Dy1 N2 138.89(7) . . ?
O1 Dy1 O7 70.38(6) . . ?
O1 Dy1 O8 143.41(6) . . ?
O1 Dy1 O9 124.36(6) . . ?
O2 Dy1 O1 67.38(6) . . ?
O2 Dy1 N1 67.87(6) . . ?
O2 Dy1 O3 85.23(6) . . ?
O2 Dy1 N2 78.57(7) . . ?
O2 Dy1 O5 76.55(6) . . ?
O2 Dy1 O7 137.12(6) . . ?
O2 Dy1 O8 139.31(6) . . ?
O2 Dy1 O9 145.10(6) . . ?
O3 Dy1 O1 69.58(5) . . ?
O3 Dy1 N1 66.61(6) . . ?
O3 Dy1 N2 131.13(6) . . ?
O3 Dy1 O5 142.08(6) . . ?
O3 Dy1 O7 73.43(6) . . ?
O3 Dy1 O8 86.08(6) . . ?
O3 Dy1 O9 129.27(6) . . ?
N2 Dy1 N1 64.56(7) . . ?
O5 Dy1 O1 72.75(6) . . ?
O5 Dy1 N1 131.79(7) . . ?
O5 Dy1 N2 77.62(6) . . ?
O5 Dy1 O7 97.94(6) . . ?
O5 Dy1 O8 128.76(6) . . ?
O5 Dy1 O9 76.93(6) . . ?
O7 Dy1 N1 130.27(6) . . ?
O7 Dy1 N2 142.68(7) . . ?
O7 Dy1 O9 69.04(6) . . ?
O8 Dy1 N1 72.19(7) . . ?
O8 Dy1 N2 77.69(7) . . ?
O8 Dy1 O7 76.83(6) . . ?
O8 Dy1 O9 53.29(6) . . ?
O9 Dy1 N1 116.70(6) . . ?
O9 Dy1 N2 73.91(7) . . ?
O1 Mn1 O1 76.34(7) . 2_666 ?
O1 Mn1 O4 85.53(7) . . ?
O2 Mn1 O1 84.58(7) . . ?
O2 Mn1 O1 94.85(7) . 2_666 ?
O2 Mn1 O4 89.13(7) . . ?
O2 Mn1 O6 90.99(8) . 2_666 ?
O3 Mn1 O1 82.20(6) 2_666 2_666 ?
O3 Mn1 O1 92.91(7) 2_666 . ?
O3 Mn1 O2 176.52(7) 2_666 . ?
O3 Mn1 O4 93.08(7) 2_666 . ?
O3 Mn1 O6 90.97(8) 2_666 2_666 ?
O4 Mn1 O1 160.95(7) . 2_666 ?
O6 Mn1 O1 167.40(7) 2_666 . ?
O6 Mn1 O1 92.34(7) 2_666 2_666 ?
O6 Mn1 O4 106.24(7) 2_666 . ?
Dy1 O1 H1 110(2) . . ?
Mn1 O1 Dy1 101.55(7) . . ?
Mn1 O1 Dy1 98.39(6) 2_666 . ?
Mn1 O1 Mn1 103.66(7) . 2_666 ?
Mn1 O1 H1 118(2) 2_666 . ?
Mn1 O1 H1 122(2) . . ?
C1 N1 Dy1 110.01(14) . . ?
C3 N1 Dy1 105.22(15) . . ?
C3 N1 C1 111.0(2) . . ?
C5 N1 Dy1 110.10(15) . . ?
C5 N1 C1 111.6(2) . . ?
C5 N1 C3 108.7(2) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.6(2) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O2 C2 C1 109.1(2) . . ?
O2 C2 H2A 109.9 . . ?
O2 C2 H2B 109.9 . . ?
Mn1 O2 Dy1 106.03(7) . . ?
C2 O2 Dy1 121.33(15) . . ?
C2 O2 Mn1 130.34(16) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.8(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O3 C4 C3 109.21(19) . . ?
O3 C4 H4A 109.8 . . ?
O3 C4 H4B 109.8 . . ?
Mn1 O3 Dy1 108.46(7) 2_666 . ?
C4 O3 Dy1 124.70(14) . . ?
C4 O3 Mn1 120.74(14) . 2_666 ?
N1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
N1 C5 C6 113.4(2) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C7 C6 C5 120.5(3) . . ?
N2 C6 C5 117.8(2) . . ?
N2 C6 C7 121.7(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 118.1 . . ?
N2 C10 C9 123.7(3) . . ?
N2 C10 H10 118.1 . . ?
C6 N2 Dy1 119.17(17) . . ?
C10 N2 Dy1 122.66(18) . . ?
C10 N2 C6 118.0(2) . . ?
C11 O4 Mn1 125.91(16) . . ?
C11 O5 Dy1 136.27(15) . . ?
O4 C11 C12 116.8(2) . . ?
O5 C11 O4 125.9(2) . . ?
O5 C11 C12 117.2(2) . . ?
C13 C12 C11 120.7(3) . . ?
C17 C12 C11 120.9(2) . . ?
C17 C12 C13 118.4(2) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 117.8(3) . . ?
C14 C15 C18 120.6(3) . . ?
C16 C15 C18 121.6(3) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 120.6(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O6 Mn1 125.94(17) . 2_666 ?
C19 O7 Dy1 138.18(17) . . ?
O6 C19 C20 115.4(2) . . ?
O7 C19 O6 125.7(2) . . ?
O7 C19 C20 118.8(2) . . ?
C21 C20 C19 121.2(2) . . ?
C25 C20 C19 120.5(2) . . ?
C25 C20 C21 118.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 117.8(3) . . ?
C22 C23 C26 120.9(3) . . ?
C24 C23 C26 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O8 Dy1 95.34(16) . . ?
C27 O9 Dy1 89.53(15) . . ?
O8 C27 Dy1 58.04(14) . . ?
O8 C27 O9 120.9(3) . . ?
O8 C27 C28 118.4(2) . . ?
O9 C27 Dy1 63.60(14) . . ?
O9 C27 C28 120.7(2) . . ?
C28 C27 Dy1 169.68(18) . . ?
C29 C28 C27 121.2(3) . . ?
C33 C28 C27 120.5(2) . . ?
C33 C28 C29 118.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.0(3) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 117.4(3) . . ?
C30 C31 C34 122.3(3) . . ?
C32 C31 C34 120.3(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 120.9(3) . . ?
C32 C33 H33 119.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C41A O41A H41A 109.5 . . ?
O41A C41A H41B 109.5 . . ?
O41A C41A H41C 109.5 . . ?
O41A C41A H41D 109.5 . . ?
H41B C41A H41C 109.5 . . ?
H41B C41A H41D 109.5 . . ?
H41C C41A H41D 109.5 . . ?
C42A O42A H42A 109.5 . . ?
O42A C42A H42B 109.5 . . ?
O42A C42A H42C 109.5 . . ?
O42A C42A H42D 109.5 . . ?
H42B C42A H42C 109.5 . . ?
H42B C42A H42D 109.5 . . ?
H42C C42A H42D 109.5 . . ?
N41B C41B C42B 174.4(13) . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
C41B C42B H42G 109.5 . . ?
H42E C42B H42F 109.5 . . ?
H42E C42B H42G 109.5 . . ?
H42F C42B H42G 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O41A 0.78(2) 2.19(3) 2.949(7) 167(3) . yes
O1 H1 N41B 0.78(2) 2.45(3) 3.220(14) 178(3) . yes
O41A H41A O42A 0.84 2.11 2.899(10) 155.5 . yes
O42A H42A O9 0.84 2.00 2.825(6) 166.8 . yes
C42B H42F O9 0.98 2.39 3.336(10) 162.8 . yes

_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_p1506121
_database_code_depnum_ccdc_archive 'CCDC 1880460'
loop_
_audit_author_name
_audit_author_address
'Christopher Anson'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2018-11-21 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;
_audit_creation_date             2018-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H72 Al2 Dy0.18 N4 O18 Y1.82, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H78 Al2 Dy0.18 N6 O18 Y1.82'
_chemical_formula_weight         1560.43
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.5982(3)
_cell_length_b                   10.6800(2)
_cell_length_c                   24.4179(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.202(1)
_cell_angle_gamma                90
_cell_volume                     7177.80(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12012
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.8260
_cell_measurement_theta_min      4.4290
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    3.810
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3219
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20216
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.068
_diffrn_reflns_theta_min         4.441
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0534
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   18.00   1.0000    1.1300
omega____ theta____ kappa____ phi______ frames
    -        0.0000  102.0000  -46.4319 61

#__ type_ start__ end____ width___ exp.time_
  2 omega  -30.00   70.00   1.0000    1.1300
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega   28.00  126.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00  111.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   75.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00  123.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00  123.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   93.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega   74.00  178.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 10 omega  100.00  178.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  104.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   93.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00  116.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   94.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   94.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
 16 omega   36.00   93.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00  104.00   1.0000    4.5200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
 18 omega  -69.00   21.00   1.0000    1.1300
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 19 omega  -72.00   26.00   1.0000    1.1300
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000    0.0000 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0099299000
_diffrn_orient_matrix_UB_12      0.0075639000
_diffrn_orient_matrix_UB_13      -0.0628417000
_diffrn_orient_matrix_UB_21      -0.0535309000
_diffrn_orient_matrix_UB_22      0.0327463000
_diffrn_orient_matrix_UB_23      0.0072152000
_diffrn_orient_matrix_UB_31      0.0130087000
_diffrn_orient_matrix_UB_32      0.1402264000
_diffrn_orient_matrix_UB_33      0.0017220000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6259
_reflns_number_total             6811
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+5.6915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          
;
The sum of the occupancies of Y1 and Dy1 was constrained to 1, and 
refined to 0.910(2) and 0.090(2), respectively. 
Their coordinates and thermal parameters were set to be equal.
O1-H1 was restrained to 0.88(4) Ang.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Y1, Dy1}
3. Restrained distances
 O1-H1
 0.88 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(Y1) = Uanis(Dy1)
5. Others
 Sof(Dy1)=1-FVAR(1)
 Sof(Y1)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30), C32(H32), C33(H33)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.74125(2) 0.33510(5) 0.45101(2) 0.01917(13) Uani 1 1 d . . . . .
Y1 Y 0.79887(2) 0.06408(2) 0.42963(2) 0.01860(6) Uani 0.910(2) 1 d . . P A 1
Dy1 Dy 0.79887(2) 0.06408(2) 0.42963(2) 0.01860(6) Uani 0.090(2) 1 d . . P A 2
O1 O 0.79241(5) 0.23926(13) 0.49053(5) 0.0194(3) Uani 1 1 d D . . . .
H1 H 0.8168(8) 0.274(2) 0.4985(9) 0.023 Uiso 1 1 d DR . . . .
N1 N 0.72165(6) -0.06293(15) 0.39954(7) 0.0255(4) Uani 1 1 d . . . . .
C1 C 0.68042(8) 0.0235(2) 0.38411(10) 0.0328(5) Uani 1 1 d . . . . .
H1A H 0.659881 0.031399 0.415511 0.039 Uiso 1 1 calc R . . . .
H1B H 0.660194 -0.013093 0.352972 0.039 Uiso 1 1 calc R . . . .
C2 C 0.69715(7) 0.1522(2) 0.36810(8) 0.0294(5) Uani 1 1 d . . . . .
H2A H 0.709177 0.148993 0.330908 0.035 Uiso 1 1 calc R . . . .
H2B H 0.669458 0.211254 0.367180 0.035 Uiso 1 1 calc R . . . .
O2 O 0.73439(5) 0.19453(13) 0.40593(5) 0.0225(3) Uani 1 1 d . . . . .
C3 C 0.71234(7) -0.13769(19) 0.44893(8) 0.0279(4) Uani 1 1 d . . . . .
H3A H 0.738170 -0.201457 0.455323 0.033 Uiso 1 1 calc R . . . .
H3B H 0.680889 -0.181874 0.442653 0.033 Uiso 1 1 calc R . . . .
C4 C 0.71112(7) -0.05468(19) 0.49928(9) 0.0262(4) Uani 1 1 d . . . . .
H4A H 0.680550 -0.005846 0.497278 0.031 Uiso 1 1 calc R . . . .
H4B H 0.712163 -0.107168 0.532762 0.031 Uiso 1 1 calc R . . . .
O3 O 0.75119(5) 0.02748(13) 0.50208(5) 0.0215(3) Uani 1 1 d . . . . .
C5 C 0.73137(8) -0.1477(2) 0.35382(9) 0.0323(5) Uani 1 1 d . . . . .
H5A H 0.700134 -0.179684 0.336814 0.039 Uiso 1 1 calc R . . . .
H5B H 0.750532 -0.220187 0.368473 0.039 Uiso 1 1 calc R . . . .
C6 C 0.75862(8) -0.0836(2) 0.31065(9) 0.0299(5) Uani 1 1 d . . . . .
C7 C 0.75401(9) -0.1224(2) 0.25609(9) 0.0404(6) Uani 1 1 d . . . . .
H7 H 0.731634 -0.186605 0.244776 0.048 Uiso 1 1 calc R . . . .
C8 C 0.78226(10) -0.0667(3) 0.21860(10) 0.0452(6) Uani 1 1 d . . . . .
H8 H 0.779622 -0.092061 0.181201 0.054 Uiso 1 1 calc R . . . .
C9 C 0.81429(9) 0.0260(3) 0.23617(9) 0.0406(6) Uani 1 1 d . . . . .
H9 H 0.834206 0.065560 0.211177 0.049 Uiso 1 1 calc R . . . .
C10 C 0.81702(9) 0.0607(2) 0.29119(9) 0.0336(5) Uani 1 1 d . . . . .
H10 H 0.839285 0.124500 0.303337 0.040 Uiso 1 1 calc R . . . .
N2 N 0.78934(6) 0.00755(17) 0.32786(7) 0.0282(4) Uani 1 1 d . . . . .
O4 O 0.78426(5) 0.40662(13) 0.40336(5) 0.0236(3) Uani 1 1 d . . . . .
O5 O 0.83356(5) 0.24430(13) 0.38824(5) 0.0251(3) Uani 1 1 d . . . . .
C11 C 0.81964(7) 0.35463(19) 0.38095(8) 0.0233(4) Uani 1 1 d . . . . .
C12 C 0.84545(7) 0.43674(19) 0.34261(8) 0.0252(4) Uani 1 1 d . . . . .
C13 C 0.88448(8) 0.3899(2) 0.31629(10) 0.0361(5) Uani 1 1 d . . . . .
H13 H 0.894452 0.305506 0.322105 0.043 Uiso 1 1 calc R . . . .
C14 C 0.90881(9) 0.4656(3) 0.28174(11) 0.0458(6) Uani 1 1 d . . . . .
H14 H 0.935321 0.432135 0.263761 0.055 Uiso 1 1 calc R . . . .
C15 C 0.89546(9) 0.5893(3) 0.27263(10) 0.0400(6) Uani 1 1 d . . . . .
C16 C 0.85601(8) 0.6351(2) 0.29833(10) 0.0367(5) Uani 1 1 d . . . . .
H16 H 0.845802 0.719183 0.292111 0.044 Uiso 1 1 calc R . . . .
C17 C 0.83124(8) 0.5594(2) 0.33310(9) 0.0312(5) Uani 1 1 d . . . . .
H17 H 0.804286 0.592113 0.350507 0.037 Uiso 1 1 calc R . . . .
C18 C 0.92330(10) 0.6729(3) 0.23604(12) 0.0587(8) Uani 1 1 d . . . . .
H18A H 0.902473 0.695281 0.203266 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.952108 0.628535 0.225063 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.933351 0.749225 0.256095 0.088 Uiso 1 1 calc GR . . . .
O6 O 0.81548(5) 0.09274(13) 0.58445(5) 0.0235(3) Uani 1 1 d . . . . .
O7 O 0.85145(5) 0.02705(14) 0.50995(5) 0.0255(3) Uani 1 1 d . . . . .
C19 C 0.84881(7) 0.03732(19) 0.56023(8) 0.0234(4) Uani 1 1 d . . . . .
C20 C 0.89033(7) -0.0165(2) 0.59599(8) 0.0259(4) Uani 1 1 d . . . . .
C21 C 0.91458(9) -0.1204(2) 0.57772(10) 0.0368(5) Uani 1 1 d . . . . .
H21 H 0.902934 -0.161777 0.544923 0.044 Uiso 1 1 calc R . . . .
C22 C 0.95592(9) -0.1636(2) 0.60751(11) 0.0435(6) Uani 1 1 d . . . . .
H22 H 0.971495 -0.237130 0.595677 0.052 Uiso 1 1 calc R . . . .
C23 C 0.97496(9) -0.1022(3) 0.65407(10) 0.0399(6) Uani 1 1 d . . . . .
C24 C 0.95001(9) 0.0001(2) 0.67241(10) 0.0396(6) Uani 1 1 d . . . . .
H24 H 0.962100 0.042531 0.704770 0.048 Uiso 1 1 calc R . . . .
C25 C 0.90735(8) 0.0418(2) 0.64407(9) 0.0319(5) Uani 1 1 d . . . . .
H25 H 0.889988 0.110298 0.657854 0.038 Uiso 1 1 calc R . . . .
C26 C 1.02315(10) -0.1438(3) 0.68185(12) 0.0608(8) Uani 1 1 d . . . . .
H26A H 1.029622 -0.097311 0.716205 0.091 Uiso 1 1 calc GR . . . .
H26B H 1.049132 -0.127412 0.657502 0.091 Uiso 1 1 calc GR . . . .
H26C H 1.021889 -0.233638 0.689796 0.091 Uiso 1 1 calc GR . . . .
O8 O 0.87814(5) -0.00114(13) 0.40198(6) 0.0253(3) Uani 1 1 d . . . . .
O9 O 0.82766(5) -0.14822(14) 0.42595(6) 0.0277(3) Uani 1 1 d . . . . .
C27 C 0.86974(7) -0.1139(2) 0.41368(8) 0.0244(4) Uani 1 1 d . . . . .
C28 C 0.90943(7) -0.20838(19) 0.41330(8) 0.0257(4) Uani 1 1 d . . . . .
C29 C 0.90445(8) -0.3248(2) 0.43689(9) 0.0347(5) Uani 1 1 d . . . . .
H29 H 0.875957 -0.343754 0.454871 0.042 Uiso 1 1 calc R . . . .
C30 C 0.94069(9) -0.4145(2) 0.43456(11) 0.0412(6) Uani 1 1 d . . . . .
H30 H 0.936896 -0.493720 0.451381 0.049 Uiso 1 1 calc R . . . .
C31 C 0.98234(9) -0.3897(2) 0.40800(11) 0.0403(6) Uani 1 1 d . . . . .
C32 C 0.98751(8) -0.2722(2) 0.38514(11) 0.0405(6) Uani 1 1 d . . . . .
H32 H 1.016052 -0.253228 0.367272 0.049 Uiso 1 1 calc R . . . .
C33 C 0.95169(8) -0.1820(2) 0.38792(9) 0.0329(5) Uani 1 1 d . . . . .
H33 H 0.956062 -0.101590 0.372370 0.040 Uiso 1 1 calc R . . . .
C34 C 1.02050(11) -0.4896(3) 0.40283(14) 0.0593(8) Uani 1 1 d . . . . .
H34A H 1.011910 -0.540843 0.370253 0.089 Uiso 1 1 calc GR . . . .
H34B H 1.022199 -0.542863 0.435604 0.089 Uiso 1 1 calc GR . . . .
H34C H 1.052146 -0.450005 0.399272 0.089 Uiso 1 1 calc GR . . . .
N41 N 0.89530(8) 0.3175(2) 0.51703(11) 0.0553(6) Uani 1 1 d . . . . .
C41 C 0.92227(9) 0.2428(3) 0.50652(11) 0.0455(6) Uani 1 1 d . . . . .
C42 C 0.95641(10) 0.1439(3) 0.49233(13) 0.0590(8) Uani 1 1 d . . . . .
H42A H 0.947147 0.112572 0.455314 0.089 Uiso 1 1 calc GR . . . .
H42B H 0.955405 0.075049 0.518763 0.089 Uiso 1 1 calc GR . . . .
H42C H 0.989391 0.178275 0.493483 0.089 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.9423(14) . ?
Al1 O1 1.9301(13) 7_656 ?
Al1 O2 1.8632(14) . ?
Al1 O3 1.8638(14) 7_656 ?
Al1 O4 1.8838(14) . ?
Al1 O6 1.8963(14) 7_656 ?
Y1 O1 2.4048(13) . ?
Y1 N1 2.5869(17) . ?
Y1 O2 2.3006(13) . ?
Y1 O3 2.3143(13) . ?
Y1 N2 2.5520(17) . ?
Y1 O5 2.4052(13) . ?
Y1 O7 2.3856(13) . ?
Y1 O8 2.4380(13) . ?
Y1 O9 2.4063(15) . ?
Dy1 O1 2.4048(13) . ?
Dy1 N1 2.5869(17) . ?
Dy1 O2 2.3006(13) . ?
Dy1 O3 2.3143(13) . ?
Dy1 N2 2.5520(17) . ?
Dy1 O5 2.4052(13) . ?
Dy1 O7 2.3856(13) . ?
Dy1 O8 2.4380(13) . ?
Dy1 O9 2.4063(15) . ?
O1 H1 0.78(2) . ?
N1 C1 1.492(3) . ?
N1 C3 1.484(3) . ?
N1 C5 1.477(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.510(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O2 1.405(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O3 1.409(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.504(3) . ?
C6 C7 1.392(3) . ?
C6 N2 1.338(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C10 N2 1.345(3) . ?
O4 C11 1.280(2) . ?
O5 C11 1.248(2) . ?
C11 C12 1.500(3) . ?
C12 C13 1.387(3) . ?
C12 C17 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 C16 1.385(3) . ?
C15 C18 1.512(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O6 C19 1.275(2) . ?
O7 C19 1.240(2) . ?
C19 C20 1.503(3) . ?
C20 C21 1.386(3) . ?
C20 C25 1.381(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 C24 1.383(3) . ?
C23 C26 1.515(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O8 C27 1.264(3) . ?
O9 C27 1.274(2) . ?
C27 C28 1.490(3) . ?
C28 C29 1.382(3) . ?
C28 C33 1.389(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C31 C32 1.384(4) . ?
C31 C34 1.511(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(3) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N41 C41 1.134(3) . ?
C41 C42 1.473(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O1 77.73(6) 7_656 . ?
O2 Al1 O1 84.70(6) . . ?
O2 Al1 O1 94.11(6) . 7_656 ?
O2 Al1 O3 178.22(7) . 7_656 ?
O2 Al1 O4 90.18(6) . . ?
O2 Al1 O6 90.74(6) . 7_656 ?
O3 Al1 O1 93.73(6) 7_656 . ?
O3 Al1 O1 84.72(6) 7_656 7_656 ?
O3 Al1 O4 90.75(6) 7_656 . ?
O3 Al1 O6 90.70(6) 7_656 7_656 ?
O4 Al1 O1 93.01(6) . . ?
O4 Al1 O1 169.36(6) . 7_656 ?
O4 Al1 O6 95.15(6) . 7_656 ?
O6 Al1 O1 170.66(7) 7_656 . ?
O6 Al1 O1 94.52(6) 7_656 7_656 ?
O1 Y1 N1 119.12(5) . . ?
O1 Y1 N2 141.19(5) . . ?
O1 Y1 O5 71.76(4) . . ?
O1 Y1 O8 120.15(5) . . ?
O1 Y1 O9 142.73(5) . . ?
O2 Y1 O1 66.00(4) . . ?
O2 Y1 N1 68.90(5) . . ?
O2 Y1 O3 79.73(5) . . ?
O2 Y1 N2 82.86(5) . . ?
O2 Y1 O5 74.58(5) . . ?
O2 Y1 O7 136.05(5) . . ?
O2 Y1 O8 142.82(5) . . ?
O2 Y1 O9 144.36(5) . . ?
O3 Y1 O1 65.58(5) . . ?
O3 Y1 N1 68.02(5) . . ?
O3 Y1 N2 132.89(5) . . ?
O3 Y1 O5 136.27(5) . . ?
O3 Y1 O7 71.90(5) . . ?
O3 Y1 O8 137.35(5) . . ?
O3 Y1 O9 94.43(5) . . ?
N2 Y1 N1 64.88(6) . . ?
O5 Y1 N1 130.19(5) . . ?
O5 Y1 N2 78.22(5) . . ?
O5 Y1 O8 73.70(5) . . ?
O5 Y1 O9 126.56(4) . . ?
O7 Y1 O1 71.87(5) . . ?
O7 Y1 N1 125.83(5) . . ?
O7 Y1 N2 140.75(5) . . ?
O7 Y1 O5 103.96(5) . . ?
O7 Y1 O8 71.11(4) . . ?
O7 Y1 O9 72.05(5) . . ?
O8 Y1 N1 120.59(5) . . ?
O8 Y1 N2 72.14(5) . . ?
O9 Y1 N1 76.28(5) . . ?
O9 Y1 N2 75.61(5) . . ?
O9 Y1 O8 54.20(5) . . ?
O1 Dy1 N1 119.12(5) . . ?
O1 Dy1 N2 141.19(5) . . ?
O1 Dy1 O5 71.76(4) . . ?
O1 Dy1 O8 120.15(5) . . ?
O1 Dy1 O9 142.73(5) . . ?
O2 Dy1 O1 66.00(4) . . ?
O2 Dy1 N1 68.90(5) . . ?
O2 Dy1 O3 79.73(5) . . ?
O2 Dy1 N2 82.86(5) . . ?
O2 Dy1 O5 74.58(5) . . ?
O2 Dy1 O7 136.05(5) . . ?
O2 Dy1 O8 142.82(5) . . ?
O2 Dy1 O9 144.36(5) . . ?
O3 Dy1 O1 65.58(5) . . ?
O3 Dy1 N1 68.02(5) . . ?
O3 Dy1 N2 132.89(5) . . ?
O3 Dy1 O5 136.27(5) . . ?
O3 Dy1 O7 71.90(5) . . ?
O3 Dy1 O8 137.35(5) . . ?
O3 Dy1 O9 94.43(5) . . ?
N2 Dy1 N1 64.88(6) . . ?
O5 Dy1 N1 130.19(5) . . ?
O5 Dy1 N2 78.22(5) . . ?
O5 Dy1 O8 73.70(5) . . ?
O5 Dy1 O9 126.56(4) . . ?
O7 Dy1 O1 71.87(5) . . ?
O7 Dy1 N1 125.83(5) . . ?
O7 Dy1 N2 140.75(5) . . ?
O7 Dy1 O5 103.96(5) . . ?
O7 Dy1 O8 71.11(4) . . ?
O7 Dy1 O9 72.05(5) . . ?
O8 Dy1 N1 120.59(5) . . ?
O8 Dy1 N2 72.14(5) . . ?
O9 Dy1 N1 76.28(5) . . ?
O9 Dy1 N2 75.61(5) . . ?
O9 Dy1 O8 54.20(5) . . ?
Al1 O1 Al1 102.27(6) 7_656 . ?
Al1 O1 Y1 100.78(6) . . ?
Al1 O1 Y1 101.46(6) 7_656 . ?
Al1 O1 Dy1 101.46(6) 7_656 . ?
Al1 O1 Dy1 100.78(6) . . ?
Al1 O1 H1 117.2(17) . . ?
Al1 O1 H1 117.6(16) 7_656 . ?
Y1 O1 H1 115.0(17) . . ?
Dy1 O1 H1 115.0(17) . . ?
C1 N1 Y1 110.15(12) . . ?
C1 N1 Dy1 110.15(12) . . ?
C3 N1 Y1 103.85(12) . . ?
C3 N1 Dy1 103.85(12) . . ?
C3 N1 C1 111.33(16) . . ?
C5 N1 Y1 110.15(12) . . ?
C5 N1 Dy1 110.15(12) . . ?
C5 N1 C1 111.44(17) . . ?
C5 N1 C3 109.66(16) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.73(17) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O2 C2 C1 110.21(17) . . ?
O2 C2 H2A 109.6 . . ?
O2 C2 H2B 109.6 . . ?
Al1 O2 Y1 107.22(6) . . ?
Al1 O2 Dy1 107.22(6) . . ?
C2 O2 Al1 133.28(12) . . ?
C2 O2 Y1 119.04(12) . . ?
C2 O2 Dy1 119.04(12) . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C4 111.06(16) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O3 C4 C3 109.82(16) . . ?
O3 C4 H4A 109.7 . . ?
O3 C4 H4B 109.7 . . ?
Al1 O3 Y1 107.00(6) 7_656 . ?
Al1 O3 Dy1 107.00(6) 7_656 . ?
C4 O3 Al1 124.91(12) . 7_656 ?
C4 O3 Y1 123.79(11) . . ?
C4 O3 Dy1 123.79(11) . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
N1 C5 C6 112.27(18) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C7 C6 C5 121.3(2) . . ?
N2 C6 C5 116.67(18) . . ?
N2 C6 C7 121.9(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(2) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 118.7 . . ?
N2 C10 C9 122.5(2) . . ?
N2 C10 H10 118.7 . . ?
C6 N2 Y1 119.71(14) . . ?
C6 N2 Dy1 119.71(14) . . ?
C6 N2 C10 118.42(19) . . ?
C10 N2 Y1 121.70(15) . . ?
C10 N2 Dy1 121.70(15) . . ?
C11 O4 Al1 128.53(13) . . ?
C11 O5 Y1 133.44(12) . . ?
C11 O5 Dy1 133.44(12) . . ?
O4 C11 C12 115.15(18) . . ?
O5 C11 O4 125.80(18) . . ?
O5 C11 C12 119.05(17) . . ?
C13 C12 C11 119.90(19) . . ?
C17 C12 C11 121.13(19) . . ?
C17 C12 C13 119.0(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C18 121.2(2) . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 C18 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.6(2) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O6 Al1 125.20(13) . 7_656 ?
C19 O7 Y1 136.30(12) . . ?
C19 O7 Dy1 136.30(12) . . ?
O6 C19 C20 116.96(17) . . ?
O7 C19 O6 126.64(18) . . ?
O7 C19 C20 116.34(17) . . ?
C21 C20 C19 119.00(19) . . ?
C25 C20 C19 121.26(19) . . ?
C25 C20 C21 119.5(2) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C26 119.8(2) . . ?
C24 C23 C22 118.2(2) . . ?
C24 C23 C26 121.9(3) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(2) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 120.0(2) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O8 Y1 91.51(11) . . ?
C27 O8 Dy1 91.51(11) . . ?
C27 O9 Y1 92.71(12) . . ?
C27 O9 Dy1 92.71(12) . . ?
O8 C27 Y1 61.42(10) . . ?
O8 C27 Dy1 61.42(10) . . ?
O8 C27 O9 120.85(18) . . ?
O8 C27 C28 119.79(17) . . ?
O9 C27 Y1 60.00(10) . . ?
O9 C27 Dy1 60.00(10) . . ?
O9 C27 C28 119.36(18) . . ?
C28 C27 Y1 172.23(14) . . ?
C28 C27 Dy1 172.23(14) . . ?
C29 C28 C27 120.74(19) . . ?
C29 C28 C33 118.8(2) . . ?
C33 C28 C27 120.48(19) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C34 120.7(2) . . ?
C32 C31 C30 118.4(2) . . ?
C32 C31 C34 120.9(2) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N41 C41 C42 178.7(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N41 0.78(2) 2.23(2) 2.985(3) 163(2) . yes

_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_cr2y21
_database_code_depnum_ccdc_archive 'CCDC 1902469'
loop_
_audit_author_name
_audit_author_address
'Christopher Anson'
;Karlsruhe Institute of Technology 
Germany
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H72 Cr2 N4 O18 Y2, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H78 Cr2 N6 O18 Y2'
_chemical_formula_weight         1597.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.1143(3)
_cell_length_b                   10.5198(2)
_cell_length_c                   24.3898(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.794(1)
_cell_angle_gamma                90
_cell_volume                     7188.21(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12406
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.7550
_cell_measurement_theta_min      3.1580
_shelx_estimated_absorpt_T_max   0.555
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    5.133
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23208
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.065
_diffrn_reflns_theta_min         3.155
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1067
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  40.00   1.00    4.38    --    0.00  83.00  93.00   73
  2  ω    -18.00  33.00   1.00    4.38    --    0.00 -83.00 -26.00   51
  3  ω    -17.00  87.00   1.00   17.55    --   54.00 -83.00 -26.00  104
  4  ω     97.00 178.00   1.00   17.55    --  108.00  83.00  93.00   81
  5  ω     37.00 141.00   1.00   17.55    --  108.00 -83.00 -26.00  104
  6  ω    -21.00  69.00   1.00    4.38    --    0.00  57.00 -30.00   90
  7  ω    -21.00  69.00   1.00    4.38    --    0.00  57.00-180.00   90
  8  ω     33.00 123.00   1.00   17.55    --   54.00  57.00 -60.00   90
  9  ω     23.00 111.00   1.00   17.55    --   54.00-125.00-180.00   88
 10  ω     24.00 124.00   1.00   17.55    --   54.00  77.00-120.00  100
 11  ω      1.00  96.00   1.00   17.55    --   54.00 -99.00 120.00   95
 12  ω     36.00 113.00   1.00   17.55    --  108.00-111.00 120.00   77
 13  ω     86.00 178.00   1.00   17.55    --  108.00  50.00 150.00   92
 14  ω     36.00 113.00   1.00   17.55    --  108.00-111.00-180.00   77
 15  ω     40.00 130.00   1.00   17.55    --  108.00 -63.00   0.00   90
 16  ω     86.00 176.00   1.00   17.55    --  108.00  63.00   0.00   90
 17  ω     86.00 178.00   1.00   17.55    --  108.00  50.00-150.00   92
 18  ω     86.00 178.00   1.00   17.55    --  108.00  50.00  30.00   92
 19  ω    -73.00  44.00   1.00    4.38    --    0.00 -19.00 -90.00  117
 20  ω    -72.00  26.00   1.00    4.38    --    0.00 -38.00   0.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0186488000
_diffrn_orient_matrix_UB_12      -0.1071008000
_diffrn_orient_matrix_UB_13      0.0355778000
_diffrn_orient_matrix_UB_21      0.0478269000
_diffrn_orient_matrix_UB_22      -0.0707605000
_diffrn_orient_matrix_UB_23      -0.0016446000
_diffrn_orient_matrix_UB_31      0.0196612000
_diffrn_orient_matrix_UB_32      0.0705258000
_diffrn_orient_matrix_UB_33      0.0524466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6110
_reflns_number_total             6828
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6828
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+6.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.88 with sigma of 0.02
3. Others
 Fixed Sof: H1AA(0.5) H1AB(0.5) H1BC(0.5) H1BD(0.5) C2A(0.5) H2AA(0.5)
 H2AB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30), C32(H32), C33(H33)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.70382(2) 0.55709(2) 0.57257(2) 0.03682(6) Uani 1 1 d . . . . .
Cr1 Cr 0.75906(2) 0.83846(3) 0.54987(2) 0.03520(9) Uani 1 1 d . . . . .
O1 O 0.70628(5) 0.73617(14) 0.51117(5) 0.0357(3) Uani 1 1 d D . . . .
H1 H 0.6751(7) 0.778(2) 0.5026(10) 0.059(7) Uiso 1 1 d D . . . .
O2 O 0.76834(5) 0.68754(15) 0.59691(5) 0.0412(3) Uani 1 1 d . . . . .
O3 O 0.75037(5) 0.51757(15) 0.50061(6) 0.0420(3) Uani 1 1 d . . . . .
O4 O 0.71627(5) 0.91259(14) 0.60100(6) 0.0430(3) Uani 1 1 d . . . . .
O5 O 0.67259(6) 0.73954(15) 0.61674(6) 0.0478(4) Uani 1 1 d . . . . .
O6 O 0.68336(5) 0.58200(15) 0.41340(6) 0.0438(3) Uani 1 1 d . . . . .
O7 O 0.65159(5) 0.51836(16) 0.49050(6) 0.0463(4) Uani 1 1 d . . . . .
O8 O 0.67296(5) 0.34287(15) 0.57546(6) 0.0457(3) Uani 1 1 d . . . . .
O9 O 0.62538(5) 0.49769(15) 0.59852(6) 0.0438(3) Uani 1 1 d . . . . .
N1 N 0.77877(7) 0.42436(19) 0.60361(8) 0.0469(4) Uani 1 1 d . . . . .
N2 N 0.71212(7) 0.4920(2) 0.67391(7) 0.0488(5) Uani 1 1 d . . . . .
C1 C 0.81778(10) 0.5101(3) 0.62560(15) 0.0699(8) Uani 1 1 d . . . . .
H1AA H 0.818157 0.509023 0.666223 0.084 Uiso 0.5 1 calc R . P A 1
H1AB H 0.848293 0.472351 0.616125 0.084 Uiso 0.5 1 calc R . P A 1
H1BC H 0.833(2) 0.522(6) 0.585(3) 0.084 Uiso 0.5 1 d R . P B 2
H1BD H 0.847(2) 0.469(6) 0.644(3) 0.084 Uiso 0.5 1 d R . P C 2
C2A C 0.81747(17) 0.6415(5) 0.6084(2) 0.0437(11) Uani 0.5 1 d . . P D 1
H2AA H 0.834847 0.649914 0.574946 0.052 Uiso 0.5 1 calc R . P D 1
H2AB H 0.834101 0.694011 0.637761 0.052 Uiso 0.5 1 calc R . P D 1
C2B C 0.80284(19) 0.6405(6) 0.6331(2) 0.0482(12) Uani 0.5 1 d . . P D 2
H2BA H 0.791736 0.647970 0.670387 0.058 Uiso 0.5 1 calc R . P D 2
H2BB H 0.831307 0.695582 0.631998 0.058 Uiso 0.5 1 calc R . P D 2
C3 C 0.79051(9) 0.3539(2) 0.55380(11) 0.0567(6) Uani 1 1 d . . . . .
H3A H 0.766543 0.286018 0.545694 0.068 Uiso 1 1 calc R . . . .
H3B H 0.822116 0.312922 0.561021 0.068 Uiso 1 1 calc R . . . .
C4 C 0.79136(9) 0.4404(2) 0.50419(10) 0.0529(6) Uani 1 1 d . . . . .
H4A H 0.820337 0.494216 0.507844 0.064 Uiso 1 1 calc R . . . .
H4B H 0.792122 0.388801 0.470332 0.064 Uiso 1 1 calc R . . . .
C5 C 0.76786(9) 0.3330(2) 0.64659(10) 0.0546(6) Uani 1 1 d . . . . .
H5A H 0.798014 0.297006 0.663875 0.065 Uiso 1 1 calc R . . . .
H5B H 0.748662 0.262245 0.629573 0.065 Uiso 1 1 calc R . . . .
C6 C 0.74084(9) 0.3948(3) 0.69001(9) 0.0529(6) Uani 1 1 d . . . . .
C7 C 0.74362(11) 0.3494(3) 0.74402(11) 0.0737(9) Uani 1 1 d . . . . .
H7 H 0.764337 0.280871 0.754736 0.088 Uiso 1 1 calc R . . . .
C8 C 0.71640(12) 0.4042(4) 0.78125(11) 0.0826(10) Uani 1 1 d . . . . .
H8 H 0.717909 0.374046 0.818061 0.099 Uiso 1 1 calc R . . . .
C9 C 0.68685(12) 0.5033(3) 0.76506(11) 0.0719(8) Uani 1 1 d . . . . .
H9 H 0.667792 0.543282 0.790427 0.086 Uiso 1 1 calc R . . . .
C10 C 0.68536(10) 0.5438(3) 0.71102(10) 0.0581(6) Uani 1 1 d . . . . .
H10 H 0.664408 0.611398 0.699680 0.070 Uiso 1 1 calc R . . . .
C11 C 0.68332(8) 0.8542(2) 0.62358(8) 0.0411(5) Uani 1 1 d . . . . .
C12 C 0.65629(8) 0.9324(2) 0.66167(9) 0.0433(5) Uani 1 1 d . . . . .
C13 C 0.61865(9) 0.8805(3) 0.68707(11) 0.0608(7) Uani 1 1 d . . . . .
H13 H 0.610454 0.793645 0.681135 0.073 Uiso 1 1 calc R . . . .
C14 C 0.59292(10) 0.9538(3) 0.72098(13) 0.0730(9) Uani 1 1 d . . . . .
H14 H 0.567409 0.916219 0.738409 0.088 Uiso 1 1 calc R . . . .
C15 C 0.60338(9) 1.0805(3) 0.73013(11) 0.0620(7) Uani 1 1 d . . . . .
C16 C 0.64141(9) 1.1311(3) 0.70545(11) 0.0583(6) Uani 1 1 d . . . . .
H16 H 0.649692 1.217798 0.711679 0.070 Uiso 1 1 calc R . . . .
C17 C 0.66769(9) 1.0586(2) 0.67189(10) 0.0511(6) Uani 1 1 d . . . . .
H17 H 0.693920 1.095669 0.655592 0.061 Uiso 1 1 calc R . . . .
C18 C 0.57399(11) 1.1622(4) 0.76554(14) 0.0880(11) Uani 1 1 d . . . . .
H18A H 0.591941 1.177480 0.801124 0.132 Uiso 1 1 calc GR . . . .
H18B H 0.544046 1.118502 0.771382 0.132 Uiso 1 1 calc GR . . . .
H18C H 0.566931 1.243600 0.747075 0.132 Uiso 1 1 calc GR . . . .
C19 C 0.65157(8) 0.5280(2) 0.43963(9) 0.0416(5) Uani 1 1 d . . . . .
C20 C 0.60946(8) 0.4753(2) 0.40552(9) 0.0458(5) Uani 1 1 d . . . . .
C21 C 0.58515(10) 0.3724(3) 0.42545(12) 0.0619(7) Uani 1 1 d . . . . .
H21 H 0.596563 0.332594 0.458955 0.074 Uiso 1 1 calc R . . . .
C22 C 0.54423(11) 0.3284(3) 0.39617(14) 0.0756(9) Uani 1 1 d . . . . .
H22 H 0.528618 0.255494 0.409053 0.091 Uiso 1 1 calc R . . . .
C23 C 0.52551(11) 0.3875(3) 0.34878(13) 0.0729(8) Uani 1 1 d . . . . .
C24 C 0.55018(11) 0.4893(3) 0.32920(12) 0.0695(8) Uani 1 1 d . . . . .
H24 H 0.538109 0.531002 0.296385 0.083 Uiso 1 1 calc R . . . .
C25 C 0.59242(9) 0.5314(3) 0.35698(10) 0.0545(6) Uani 1 1 d . . . . .
H25 H 0.609613 0.599383 0.342291 0.065 Uiso 1 1 calc R . . . .
C26 C 0.47844(13) 0.3428(4) 0.32032(17) 0.1140(15) Uani 1 1 d . . . . .
H26A H 0.470644 0.394035 0.287220 0.171 Uiso 1 1 calc GR . . . .
H26B H 0.453174 0.352357 0.345366 0.171 Uiso 1 1 calc GR . . . .
H26C H 0.481104 0.253253 0.309993 0.171 Uiso 1 1 calc GR . . . .
C27 C 0.63221(8) 0.3822(2) 0.58714(8) 0.0414(5) Uani 1 1 d . . . . .
C28 C 0.59185(8) 0.2903(2) 0.58756(9) 0.0437(5) Uani 1 1 d . . . . .
C29 C 0.55031(8) 0.3245(2) 0.61043(11) 0.0540(6) Uani 1 1 d . . . . .
H29 H 0.547043 0.407707 0.624733 0.065 Uiso 1 1 calc R . . . .
C30 C 0.51342(10) 0.2376(3) 0.61255(13) 0.0666(7) Uani 1 1 d . . . . .
H30 H 0.485280 0.261609 0.628943 0.080 Uiso 1 1 calc R . . . .
C31 C 0.51696(10) 0.1165(3) 0.59118(13) 0.0663(7) Uani 1 1 d . . . . .
C32 C 0.55780(11) 0.0850(3) 0.56739(13) 0.0664(7) Uani 1 1 d . . . . .
H32 H 0.560505 0.002966 0.551641 0.080 Uiso 1 1 calc R . . . .
C33 C 0.59515(9) 0.1699(2) 0.56581(11) 0.0565(6) Uani 1 1 d . . . . .
H33 H 0.623306 0.145200 0.549614 0.068 Uiso 1 1 calc R . . . .
C34 C 0.47711(14) 0.0208(4) 0.59510(18) 0.1007(12) Uani 1 1 d . . . . .
H34A H 0.484277 -0.033309 0.627442 0.151 Uiso 1 1 calc GR . . . .
H34B H 0.474290 -0.031966 0.561878 0.151 Uiso 1 1 calc GR . . . .
H34C H 0.446982 0.065829 0.598518 0.151 Uiso 1 1 calc GR . . . .
N41 N 0.60568(11) 0.8116(3) 0.49273(17) 0.1102(12) Uani 1 1 d . . . . .
C41 C 0.57861(12) 0.7343(4) 0.50039(16) 0.0858(10) Uani 1 1 d . . . . .
C42 C 0.54506(12) 0.6333(4) 0.51084(18) 0.1016(12) Uani 1 1 d . . . . .
H42A H 0.556559 0.587104 0.544252 0.152 Uiso 1 1 calc GR . . . .
H42B H 0.542354 0.574462 0.479564 0.152 Uiso 1 1 calc GR . . . .
H42C H 0.513710 0.670286 0.515721 0.152 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.4112(14) . ?
Y1 O2 2.3121(15) . ?
Y1 O3 2.3128(14) . ?
Y1 O5 2.4029(15) . ?
Y1 O7 2.4162(15) . ?
Y1 O8 2.4179(16) . ?
Y1 O9 2.4265(15) . ?
Y1 N1 2.5875(19) . ?
Y1 N2 2.5565(18) . ?
Cr1 O1 2.0062(13) 7_666 ?
Cr1 O1 2.0041(14) . ?
Cr1 O2 1.9633(15) . ?
Cr1 O3 1.9559(15) 7_666 ?
Cr1 O4 1.9649(14) . ?
Cr1 O6 1.9701(15) 7_666 ?
O1 H1 0.987(16) . ?
O2 C2A 1.469(5) . ?
O2 C2B 1.349(5) . ?
O3 C4 1.406(3) . ?
O4 C11 1.275(3) . ?
O5 C11 1.251(3) . ?
O6 C19 1.275(3) . ?
O7 C19 1.245(3) . ?
O8 C27 1.272(3) . ?
O9 C27 1.265(3) . ?
N1 C1 1.485(3) . ?
N1 C3 1.484(3) . ?
N1 C5 1.473(3) . ?
N2 C6 1.341(3) . ?
N2 C10 1.340(3) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 1.12(7) . ?
C1 H1BD 0.99(7) . ?
C1 C2A 1.444(6) . ?
C1 C2B 1.451(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.502(4) . ?
C6 C7 1.397(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.495(3) . ?
C12 C13 1.383(3) . ?
C12 C17 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C15 C16 1.377(4) . ?
C15 C18 1.512(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.496(3) . ?
C20 C21 1.389(3) . ?
C20 C25 1.373(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(5) . ?
C23 C24 1.383(4) . ?
C23 C26 1.517(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.491(3) . ?
C28 C29 1.383(3) . ?
C28 C33 1.379(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(4) . ?
C31 C32 1.370(4) . ?
C31 C34 1.515(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N41 C41 1.140(5) . ?
C41 C42 1.457(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O7 70.38(5) . . ?
O1 Y1 O8 140.83(5) . . ?
O1 Y1 O9 115.91(5) . . ?
O1 Y1 N1 122.58(5) . . ?
O1 Y1 N2 143.58(6) . . ?
O2 Y1 O1 68.48(5) . . ?
O2 Y1 O3 79.64(5) . . ?
O2 Y1 O5 73.68(5) . . ?
O2 Y1 O7 136.24(5) . . ?
O2 Y1 O8 145.23(5) . . ?
O2 Y1 O9 142.79(5) . . ?
O2 Y1 N1 69.09(6) . . ?
O2 Y1 N2 84.52(5) . . ?
O3 Y1 O1 67.77(5) . . ?
O3 Y1 O5 137.30(5) . . ?
O3 Y1 O7 71.60(5) . . ?
O3 Y1 O8 94.69(5) . . ?
O3 Y1 O9 137.38(5) . . ?
O3 Y1 N1 68.07(6) . . ?
O3 Y1 N2 132.36(6) . . ?
O5 Y1 O1 71.63(5) . . ?
O5 Y1 O7 106.65(6) . . ?
O5 Y1 O8 125.86(5) . . ?
O5 Y1 O9 73.41(5) . . ?
O5 Y1 N1 128.25(6) . . ?
O5 Y1 N2 77.74(6) . . ?
O7 Y1 O8 70.87(5) . . ?
O7 Y1 O9 70.72(5) . . ?
O7 Y1 N1 125.10(6) . . ?
O7 Y1 N2 139.10(6) . . ?
O8 Y1 O9 54.28(5) . . ?
O8 Y1 N1 76.94(6) . . ?
O8 Y1 N2 74.11(6) . . ?
O9 Y1 N1 121.35(6) . . ?
O9 Y1 N2 71.96(6) . . ?
N2 Y1 N1 64.30(6) . . ?
O1 Cr1 O1 80.02(6) . 7_666 ?
O2 Cr1 O1 93.91(6) . 7_666 ?
O2 Cr1 O1 84.15(6) . . ?
O2 Cr1 O4 90.49(6) . . ?
O2 Cr1 O6 90.79(6) . 7_666 ?
O3 Cr1 O1 83.36(6) 7_666 7_666 ?
O3 Cr1 O1 93.63(6) 7_666 . ?
O3 Cr1 O2 176.76(6) 7_666 . ?
O3 Cr1 O4 91.96(6) 7_666 . ?
O3 Cr1 O6 91.16(7) 7_666 7_666 ?
O4 Cr1 O1 92.50(6) . . ?
O4 Cr1 O1 170.87(6) . 7_666 ?
O4 Cr1 O6 93.80(6) . 7_666 ?
O6 Cr1 O1 94.13(6) 7_666 7_666 ?
O6 Cr1 O1 171.95(6) 7_666 . ?
Y1 O1 H1 114.0(15) . . ?
Cr1 O1 Y1 100.69(5) . . ?
Cr1 O1 Y1 101.31(6) 7_666 . ?
Cr1 O1 Cr1 99.98(6) . 7_666 ?
Cr1 O1 H1 118.1(16) . . ?
Cr1 O1 H1 119.7(15) 7_666 . ?
Cr1 O2 Y1 105.48(6) . . ?
C2A O2 Y1 123.9(2) . . ?
C2A O2 Cr1 117.1(2) . . ?
C2B O2 Y1 117.1(3) . . ?
C2B O2 Cr1 137.0(3) . . ?
Cr1 O3 Y1 106.44(6) 7_666 . ?
C4 O3 Y1 124.70(13) . . ?
C4 O3 Cr1 123.59(13) . 7_666 ?
C11 O4 Cr1 126.06(14) . . ?
C11 O5 Y1 137.46(14) . . ?
C19 O6 Cr1 123.01(13) . 7_666 ?
C19 O7 Y1 139.59(14) . . ?
C27 O8 Y1 92.06(13) . . ?
C27 O9 Y1 91.85(12) . . ?
C1 N1 Y1 109.68(15) . . ?
C3 N1 Y1 105.16(14) . . ?
C3 N1 C1 113.0(2) . . ?
C5 N1 Y1 110.33(14) . . ?
C5 N1 C1 109.3(2) . . ?
C5 N1 C3 109.29(19) . . ?
C6 N2 Y1 119.42(16) . . ?
C10 N2 Y1 122.22(17) . . ?
C10 N2 C6 118.1(2) . . ?
N1 C1 H1AA 107.5 . . ?
N1 C1 H1AB 107.5 . . ?
N1 C1 H1BC 95(3) . . ?
N1 C1 H1BD 117(4) . . ?
H1AA C1 H1AB 107.0 . . ?
H1BC C1 H1BD 94(5) . . ?
C2A C1 N1 119.3(3) . . ?
C2A C1 H1AA 107.5 . . ?
C2A C1 H1AB 107.5 . . ?
C2B C1 N1 114.0(3) . . ?
C2B C1 H1BC 98(3) . . ?
C2B C1 H1BD 126(4) . . ?
O2 C2A H2AA 109.5 . . ?
O2 C2A H2AB 109.5 . . ?
C1 C2A O2 110.7(4) . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
O2 C2B C1 117.7(4) . . ?
O2 C2B H2BA 107.9 . . ?
O2 C2B H2BB 107.9 . . ?
C1 C2B H2BA 107.9 . . ?
C1 C2B H2BB 107.9 . . ?
H2BA C2B H2BB 107.2 . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 111.9(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
O3 C4 C3 109.19(18) . . ?
O3 C4 H4A 109.8 . . ?
O3 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C6 111.5(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N2 C6 C5 116.8(2) . . ?
N2 C6 C7 121.4(3) . . ?
C7 C6 C5 121.7(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 123.0(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
O4 C11 C12 115.39(19) . . ?
O5 C11 O4 125.7(2) . . ?
O5 C11 C12 118.95(19) . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 C17 118.2(2) . . ?
C17 C12 C11 121.2(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C18 121.5(3) . . ?
C16 C15 C14 117.8(2) . . ?
C16 C15 C18 120.7(3) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.7(2) . . ?
C16 C17 H17 119.6 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 C20 116.20(19) . . ?
O7 C19 O6 126.5(2) . . ?
O7 C19 C20 117.28(19) . . ?
C21 C20 C19 119.0(2) . . ?
C25 C20 C19 121.5(2) . . ?
C25 C20 C21 119.3(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 C26 120.1(3) . . ?
C24 C23 C26 121.7(3) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 120.4(3) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8 C27 Y1 60.64(11) . . ?
O8 C27 C28 119.4(2) . . ?
O9 C27 Y1 61.02(11) . . ?
O9 C27 O8 121.1(2) . . ?
O9 C27 C28 119.47(19) . . ?
C28 C27 Y1 172.87(15) . . ?
C29 C28 C27 120.2(2) . . ?
C33 C28 C27 121.1(2) . . ?
C33 C28 C29 118.7(2) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C34 120.7(3) . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 C34 121.1(3) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C32 120.5(2) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N41 C41 C42 178.5(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N41 0.987(16) 1.978(18) 2.936(3) 163(2) . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.908
