#------------------------------------------------------------------------------
#$Date: 2019-04-17 01:16:03 +0300 (Wed, 17 Apr 2019) $
#$Revision: 214658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/08/1550897.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1550897
loop_
_publ_author_name
'Peng, Yan'
'Singh, Mukesh Kumar'
'Mereacre, Valeriu'
'Anson, Christopher'
'Rajaraman, Gopalan'
'Powell, Annie K.'
_publ_section_title
;
 Mechanism of Magnetization Relaxation in {MIII2DyIII2} (M = Cr, Mn, Fe,
 Al) “Butterfly” Complexes: How Important Are the Transition
 Metal Ions Here?
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05362F
_journal_year                    2019
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-21 deposited with the CCDC.    2019-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.793(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.044(3)
_cell_length_b                   10.4184(9)
_cell_length_c                   24.335(3)
_cell_measurement_reflns_used    11064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      1.46
_cell_volume                     7085.2(13)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_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)'
_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_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_source                   'sealed tube'
_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_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.635
_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
_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_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0431
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4031
_reflns_number_total             6736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc05362f3.cif
_cod_data_source_block           p607c
_cod_original_cell_volume        7085.3(13)
_cod_database_code               1550897
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.666
_shelx_estimated_absorpt_t_min   0.546
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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_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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_publ_flag
O1 H1 N41 0.92(4) 2.02(4) 2.928(9) 169(6) yes
