# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1440572'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_date             2014-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H51 Cr4 Dy N12 O18, 2(N O3), 19(H2 O)'
_chemical_formula_sum            'C70 H89 Cr4 Dy N14 O43'
_chemical_formula_weight         2185.05
_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'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.3890(3)
_cell_length_b                   17.8502(4)
_cell_length_c                   20.4246(5)
_cell_angle_alpha                80.244(2)
_cell_angle_beta                 82.550(2)
_cell_angle_gamma                85.849(2)
_cell_volume                     4408.06(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21940
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.3

_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2226
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;

_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            108656
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.470
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0340182000
_diffrn_orient_matrix_UB_12      0.0271369000
_diffrn_orient_matrix_UB_13      -0.0205410000
_diffrn_orient_matrix_UB_21      -0.0452466000
_diffrn_orient_matrix_UB_22      0.0266057000
_diffrn_orient_matrix_UB_23      -0.0025329000
_diffrn_orient_matrix_UB_31      0.0117602000
_diffrn_orient_matrix_UB_32      0.0136273000
_diffrn_orient_matrix_UB_33      0.0288320000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?

_reflns_number_gt                19940
_reflns_number_total             26897

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
;
CrysAlisPro, version 1.171.37.31 (Agilent Technologies, 2012)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.37.31 (Agilent Technologies, 2012)
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_structure_solution    
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement  
; SHELXL2013 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2006)
;
_computing_publication_material  
; 
Olex2 (Dolomanov et al., 2009), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_refine_diff_density_max         1.475
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         26897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.052
_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)+(0.0412P)²+2.5117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 OW1(HW1A,HW1B,OW2,HW2A,HW2B,OW3,HW3A,HW3B,OW4,HW4A,HW4B,OW5,HW5A,HW5B,OW6,
 HW6A,HW6B,OW7,HW7A,HW7B,OW8,HW8A,HW8B,OW9,HW9A,HW9B,OW10,HW1C,HW1D,OW11,HW1E,
 HW1F,OW12,HW1G,HW1H,OW13,HW1I,HW1J,OW14,HW1K,HW1L,OW15,HW1M,HW1N,OW16,HW1O,
 HW1P,OW17,HW1Q,HW1R,OW18,HW1S,HW1T,OW19,HW1U,HW1V)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44), C45(H45),
  C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C65(H65), C66(H66), C67(H67),
  C68(H68)
2.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6515(3) 0.4092(2) 0.11560(18) 0.0267(8) Uani 1 1 d . . . . .
H1 H 0.6157 0.3641 0.1288 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5921(4) 0.4751(2) 0.0935(2) 0.0381(10) Uani 1 1 d . . . . .
H2 H 0.5177 0.4741 0.0916 0.046 Uiso 1 1 calc R . . . .
C3 C 0.6447(4) 0.5425(2) 0.0742(2) 0.0447(11) Uani 1 1 d . . . . .
H3 H 0.6060 0.5875 0.0595 0.054 Uiso 1 1 calc R . . . .
C4 C 0.7552(4) 0.5420(2) 0.0770(2) 0.0361(10) Uani 1 1 d . . . . .
H4 H 0.7924 0.5866 0.0644 0.043 Uiso 1 1 calc R . . . .
C5 C 0.8095(3) 0.4742(2) 0.09896(17) 0.0254(7) Uani 1 1 d . . . . .
C6 C 0.9303(3) 0.4668(2) 0.10247(18) 0.0296(8) Uani 1 1 d . . . . .
C7 C 0.9422(3) 0.3206(2) -0.00454(17) 0.0243(7) Uani 1 1 d . . . . .
H7 H 0.9894 0.3571 0.0000 0.029 Uiso 1 1 calc R . . . .
C8 C 0.9439(3) 0.2983(2) -0.06611(17) 0.0264(8) Uani 1 1 d . . . . .
H8 H 0.9915 0.3191 -0.1025 0.032 Uiso 1 1 calc R . . . .
C9 C 0.8735(3) 0.2443(2) -0.07247(18) 0.0289(8) Uani 1 1 d . . . . .
H9 H 0.8735 0.2281 -0.1134 0.035 Uiso 1 1 calc R . . . .
C10 C 0.8031(3) 0.2144(2) -0.01789(17) 0.0246(7) Uani 1 1 d . . . . .
H10 H 0.7547 0.1783 -0.0218 0.030 Uiso 1 1 calc R . . . .
C11 C 0.8054(3) 0.23864(18) 0.04279(16) 0.0180(6) Uani 1 1 d . . . . .
C12 C 0.7291(3) 0.20883(18) 0.10538(15) 0.0162(6) Uani 1 1 d . . . . .
C13 C 0.7416(3) 0.12193(18) 0.12458(15) 0.0174(6) Uani 1 1 d . . . . .
C14 C 0.8378(3) 0.0787(2) 0.11595(17) 0.0239(7) Uani 1 1 d . . . . .
H14 H 0.9014 0.1011 0.0950 0.029 Uiso 1 1 calc R . . . .
C15 C 0.8372(3) 0.0010(2) 0.13932(19) 0.0286(8) Uani 1 1 d . . . . .
H15 H 0.9005 -0.0296 0.1333 0.034 Uiso 1 1 calc R . . . .
C16 C 0.7423(3) -0.0306(2) 0.17143(18) 0.0267(8) Uani 1 1 d . . . . .
H16 H 0.7414 -0.0823 0.1885 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6490(3) 0.01563(18) 0.17788(17) 0.0224(7) Uani 1 1 d . . . . .
H17 H 0.5850 -0.0053 0.2000 0.027 Uiso 1 1 calc R . . . .
C18 C 0.3357(3) 0.2789(2) 0.09655(17) 0.0242(7) Uani 1 1 d . . . . .
H18 H 0.3360 0.2508 0.0621 0.029 Uiso 1 1 calc R . . . .
C19 C 0.2679(3) 0.3434(2) 0.09666(18) 0.0273(8) Uani 1 1 d . . . . .
H19 H 0.2216 0.3577 0.0638 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2701(3) 0.3865(2) 0.1468(2) 0.0303(8) Uani 1 1 d . . . . .
H20 H 0.2265 0.4311 0.1474 0.036 Uiso 1 1 calc R . . . .
C21 C 0.3375(3) 0.36268(19) 0.19564(17) 0.0225(7) Uani 1 1 d . . . . .
H21 H 0.3392 0.3908 0.2298 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4021(3) 0.29696(18) 0.19359(16) 0.0174(6) Uani 1 1 d . . . . .
C23 C 0.4739(2) 0.26385(17) 0.24803(15) 0.0159(6) Uani 1 1 d . . . . .
C24 C 0.4001(3) 0.23781(18) 0.31277(16) 0.0177(6) Uani 1 1 d . . . . .
C25 C 0.3362(3) 0.1755(2) 0.32025(18) 0.0261(8) Uani 1 1 d . . . . .
H25 H 0.3374 0.1477 0.2855 0.031 Uiso 1 1 calc R . . . .
C26 C 0.2708(3) 0.1551(2) 0.37981(18) 0.0289(8) Uani 1 1 d . . . . .
H26 H 0.2273 0.1136 0.3858 0.035 Uiso 1 1 calc R . . . .
C27 C 0.2714(3) 0.1976(2) 0.43044(18) 0.0274(8) Uani 1 1 d . . . . .
H27 H 0.2279 0.1851 0.4710 0.033 Uiso 1 1 calc R . . . .
C28 C 0.3363(3) 0.2583(2) 0.42042(17) 0.0225(7) Uani 1 1 d . . . . .
H28 H 0.3357 0.2869 0.4546 0.027 Uiso 1 1 calc R . . . .
C29 C 0.4931(3) 0.1467(2) 0.00250(18) 0.0285(8) Uani 1 1 d . . . . .
H29 H 0.5419 0.1850 -0.0118 0.034 Uiso 1 1 calc R . . . .
C30 C 0.4483(4) 0.1151(2) -0.0451(2) 0.0384(10) Uani 1 1 d . . . . .
H30 H 0.4665 0.1321 -0.0906 0.046 Uiso 1 1 calc R . . . .
C31 C 0.3767(4) 0.0581(3) -0.0236(2) 0.0403(11) Uani 1 1 d . . . . .
H31 H 0.3452 0.0367 -0.0546 0.048 Uiso 1 1 calc R . . . .
C32 C 0.3517(3) 0.0326(2) 0.0437(2) 0.0323(9) Uani 1 1 d . . . . .
H32 H 0.3047 -0.0067 0.0588 0.039 Uiso 1 1 calc R . . . .
C33 C 0.3981(3) 0.0667(2) 0.08796(18) 0.0231(7) Uani 1 1 d . . . . .
C34 C 0.3743(3) 0.04497(19) 0.16255(18) 0.0233(7) Uani 1 1 d . . . . .
C35 C 0.4300(3) 0.41924(19) 0.47207(18) 0.0234(7) Uani 1 1 d . . . . .
H35 H 0.3806 0.4499 0.4474 0.028 Uiso 1 1 calc R . . . .
C36 C 0.4234(3) 0.4205(2) 0.53943(19) 0.0301(8) Uani 1 1 d . . . . .
H36 H 0.3699 0.4507 0.5603 0.036 Uiso 1 1 calc R . . . .
C37 C 0.4984(3) 0.3759(2) 0.57554(19) 0.0338(9) Uani 1 1 d . . . . .
H37 H 0.4956 0.3756 0.6213 0.041 Uiso 1 1 calc R . . . .
C38 C 0.5774(3) 0.3317(2) 0.54351(18) 0.0279(8) Uani 1 1 d . . . . .
H38 H 0.6293 0.3025 0.5672 0.033 Uiso 1 1 calc R . . . .
C39 C 0.5782(3) 0.33136(18) 0.47575(16) 0.0189(6) Uani 1 1 d . . . . .
C40 C 0.6592(3) 0.28036(18) 0.43751(16) 0.0169(6) Uani 1 1 d . . . . .
C41 C 0.6505(3) 0.19644(18) 0.47009(16) 0.0177(6) Uani 1 1 d . . . . .
C42 C 0.5566(3) 0.1639(2) 0.50170(17) 0.0250(7) Uani 1 1 d . . . . .
H42 H 0.4916 0.1930 0.5067 0.030 Uiso 1 1 calc R . . . .
C43 C 0.5611(3) 0.0861(2) 0.52615(19) 0.0318(9) Uani 1 1 d . . . . .
H43 H 0.4992 0.0626 0.5485 0.038 Uiso 1 1 calc R . . . .
C44 C 0.6582(3) 0.0445(2) 0.51696(19) 0.0304(8) Uani 1 1 d . . . . .
H44 H 0.6621 -0.0077 0.5318 0.036 Uiso 1 1 calc R . . . .
C45 C 0.7494(3) 0.08110(19) 0.48549(17) 0.0244(7) Uani 1 1 d . . . . .
H45 H 0.8152 0.0530 0.4797 0.029 Uiso 1 1 calc R . . . .
C46 C 0.4457(3) 0.5021(2) 0.2823(2) 0.0325(9) Uani 1 1 d . . . . .
C47 C 0.5660(3) 0.5088(2) 0.27832(19) 0.0292(8) Uani 1 1 d . . . . .
C48 C 0.6192(4) 0.5732(2) 0.2485(2) 0.0410(11) Uani 1 1 d . . . . .
H48 H 0.5809 0.6159 0.2286 0.049 Uiso 1 1 calc R . . . .
C49 C 0.7308(4) 0.5731(2) 0.2488(2) 0.0423(11) Uani 1 1 d . . . . .
H49 H 0.7687 0.6159 0.2288 0.051 Uiso 1 1 calc R . . . .
C50 C 0.7854(3) 0.5090(2) 0.2790(2) 0.0341(9) Uani 1 1 d . . . . .
H50 H 0.8604 0.5078 0.2797 0.041 Uiso 1 1 calc R . . . .
C51 C 0.7266(3) 0.4465(2) 0.30810(17) 0.0243(7) Uani 1 1 d . . . . .
H51 H 0.7632 0.4033 0.3285 0.029 Uiso 1 1 calc R . . . .
C52 C 1.0304(3) 0.11083(18) 0.47406(17) 0.0199(7) Uani 1 1 d . . . . .
C53 C 1.0028(3) 0.15726(18) 0.52927(17) 0.0201(7) Uani 1 1 d . . . . .
C54 C 1.0513(3) 0.1444(2) 0.58702(18) 0.0302(8) Uani 1 1 d . . . . .
H54 H 1.1032 0.1045 0.5944 0.036 Uiso 1 1 calc R . . . .
C55 C 1.0217(3) 0.1914(2) 0.63390(19) 0.0354(9) Uani 1 1 d . . . . .
H55 H 1.0542 0.1841 0.6732 0.042 Uiso 1 1 calc R . . . .
C56 C 0.9437(3) 0.2492(2) 0.62196(18) 0.0313(9) Uani 1 1 d . . . . .
H56 H 0.9230 0.2815 0.6531 0.038 Uiso 1 1 calc R . . . .
C57 C 0.8964(3) 0.2587(2) 0.56339(17) 0.0257(8) Uani 1 1 d . . . . .
H57 H 0.8426 0.2973 0.5559 0.031 Uiso 1 1 calc R . . . .
C58 C 1.0498(3) 0.33882(19) 0.40875(18) 0.0235(7) Uani 1 1 d . . . . .
H58 H 1.0522 0.3252 0.4546 0.028 Uiso 1 1 calc R . . . .
C59 C 1.1116(3) 0.3967(2) 0.37392(19) 0.0276(8) Uani 1 1 d . . . . .
H59 H 1.1562 0.4213 0.3959 0.033 Uiso 1 1 calc R . . . .
C60 C 1.1073(3) 0.4182(2) 0.30654(19) 0.0262(8) Uani 1 1 d . . . . .
H60 H 1.1473 0.4582 0.2826 0.031 Uiso 1 1 calc R . . . .
C61 C 1.0422(3) 0.37899(19) 0.27455(17) 0.0230(7) Uani 1 1 d . . . . .
H61 H 1.0387 0.3920 0.2288 0.028 Uiso 1 1 calc R . . . .
C62 C 0.9830(3) 0.32079(18) 0.31175(16) 0.0181(6) Uani 1 1 d . . . . .
C63 C 0.9150(3) 0.27062(18) 0.28041(16) 0.0171(6) Uani 1 1 d . . . . .
C64 C 0.9932(2) 0.22246(18) 0.23717(16) 0.0167(6) Uani 1 1 d . . . . .
C65 C 1.0630(3) 0.1661(2) 0.26432(17) 0.0235(7) Uani 1 1 d . . . . .
H65 H 1.0648 0.1557 0.3104 0.028 Uiso 1 1 calc R . . . .
C66 C 1.1310(3) 0.1248(2) 0.22240(18) 0.0269(8) Uani 1 1 d . . . . .
H66 H 1.1785 0.0860 0.2398 0.032 Uiso 1 1 calc R . . . .
C67 C 1.1268(3) 0.1425(2) 0.15411(18) 0.0271(8) Uani 1 1 d . . . . .
H67 H 1.1722 0.1160 0.1249 0.032 Uiso 1 1 calc R . . . .
C68 C 1.0550(3) 0.1993(2) 0.13005(17) 0.0231(7) Uani 1 1 d . . . . .
H68 H 1.0526 0.2110 0.0841 0.028 Uiso 1 1 calc R . . . .
C69 C 0.6999(3) 0.07380(19) 0.32258(17) 0.0241(7) Uani 1 1 d . . . . .
C70 C 0.6946(4) -0.0097(2) 0.3468(2) 0.0400(10) Uani 1 1 d . . . . .
H70A H 0.6248 -0.0260 0.3409 0.060 Uiso 1 1 calc GR . . . .
H70B H 0.7045 -0.0204 0.3934 0.060 Uiso 1 1 calc GR . . . .
H70C H 0.7510 -0.0365 0.3217 0.060 Uiso 1 1 calc GR . . . .
Cr1 Cr 0.86536(4) 0.31671(3) 0.14350(3) 0.01623(10) Uani 1 1 d . . . . .
Cr2 Cr 0.51609(4) 0.16585(3) 0.14784(3) 0.01598(11) Uani 1 1 d . . . . .
Cr3 Cr 0.51678(4) 0.35819(3) 0.34308(3) 0.01589(10) Uani 1 1 d . . . . .
Cr4 Cr 0.87458(4) 0.22192(3) 0.42362(2) 0.01505(10) Uani 1 1 d . . . . .
N1 N 0.7582(2) 0.40825(15) 0.11863(14) 0.0208(6) Uani 1 1 d . . . . .
N2 N 0.8744(2) 0.29152(15) 0.04907(13) 0.0196(6) Uani 1 1 d . . . . .
N3 N 0.4015(2) 0.25483(15) 0.14416(13) 0.0181(5) Uani 1 1 d . . . . .
N4 N 0.4679(2) 0.12357(16) 0.06800(14) 0.0212(6) Uani 1 1 d . . . . .
N5 N 0.6479(2) 0.09055(15) 0.15287(13) 0.0180(6) Uani 1 1 d . . . . .
N6 N 0.4011(2) 0.27795(15) 0.36264(13) 0.0185(6) Uani 1 1 d . . . . .
N7 N 0.5057(2) 0.37503(15) 0.44020(14) 0.0192(6) Uani 1 1 d . . . . .
N8 N 0.6189(2) 0.44615(15) 0.30789(14) 0.0204(6) Uani 1 1 d . . . . .
N9 N 0.7459(2) 0.15598(15) 0.46301(13) 0.0171(5) Uani 1 1 d . . . . .
N10 N 0.9257(2) 0.21408(15) 0.51696(13) 0.0187(6) Uani 1 1 d . . . . .
N11 N 0.9855(2) 0.30098(15) 0.37815(14) 0.0179(5) Uani 1 1 d . . . . .
N12 N 0.9877(2) 0.23877(15) 0.17060(13) 0.0171(5) Uani 1 1 d . . . . .
N13 N 0.7452(3) 0.7266(2) 0.4010(2) 0.0485(10) Uani 1 1 d . . . . .
N14 N 0.7784(3) 0.76037(19) 0.07508(17) 0.0336(8) Uani 1 1 d . . . . .
O1 O 0.9683(2) 0.39836(13) 0.12082(12) 0.0257(5) Uani 1 1 d . . . . .
O2 O 0.9842(3) 0.52347(16) 0.08878(16) 0.0473(8) Uani 1 1 d . . . . .
O3 O 0.75708(17) 0.24074(12) 0.15996(10) 0.0151(4) Uani 1 1 d . . . . .
O4 O 0.62323(18) 0.22885(12) 0.09262(11) 0.0170(4) Uani 1 1 d . . . . .
O5 O 0.41581(19) 0.08797(13) 0.19659(12) 0.0227(5) Uani 1 1 d . . . . .
O6 O 0.3191(2) -0.00961(15) 0.18624(14) 0.0353(7) Uani 1 1 d . . . . .
O7 O 0.53834(17) 0.20127(12) 0.22985(11) 0.0157(4) Uani 1 1 d . . . . .
O8 O 0.54370(17) 0.31764(12) 0.25939(11) 0.0156(4) Uani 1 1 d . . . . .
O9 O 0.7666(2) 0.09883(13) 0.27248(12) 0.0239(5) Uani 1 1 d . . . . .
O10 O 0.6358(2) 0.11951(13) 0.35142(12) 0.0242(5) Uani 1 1 d . . . . .
O11 O 0.4085(2) 0.43966(14) 0.31622(13) 0.0270(6) Uani 1 1 d . . . . .
O12 O 0.3902(3) 0.55438(17) 0.25390(17) 0.0536(9) Uani 1 1 d . . . . .
O13 O 0.63176(17) 0.28645(12) 0.37113(10) 0.0160(4) Uani 1 1 d . . . . .
O14 O 0.76445(17) 0.30158(12) 0.43795(11) 0.0170(5) Uani 1 1 d . . . . .
O15 O 0.98039(19) 0.13365(12) 0.42226(11) 0.0205(5) Uani 1 1 d . . . . .
O16 O 1.0974(2) 0.05677(14) 0.47997(13) 0.0280(6) Uani 1 1 d . . . . .
O17 O 0.85419(17) 0.22237(12) 0.33060(10) 0.0159(4) Uani 1 1 d . . . . .
O18 O 0.84163(17) 0.31455(12) 0.24014(10) 0.0153(4) Uani 1 1 d . . . . .
O19 O 0.6807(3) 0.7804(2) 0.41394(17) 0.0631(10) Uani 1 1 d . . . . .
O20 O 0.7945(3) 0.68841(19) 0.44615(17) 0.0511(8) Uani 1 1 d . . . . .
O21 O 0.7598(3) 0.7104(2) 0.34319(17) 0.0712(12) Uani 1 1 d . . . . .
O22 O 0.7301(3) 0.71080(19) 0.11562(19) 0.0664(11) Uani 1 1 d . . . . .
O23 O 0.8117(3) 0.81578(16) 0.09597(14) 0.0408(7) Uani 1 1 d . . . . .
O24 O 0.7960(3) 0.7549(2) 0.01533(15) 0.0584(10) Uani 1 1 d . . . . .
OW1 O 0.80492(10) 0.45242(7) 0.45164(7) 0.0429(7) Uani 1 1 d . . . . .
HW1A H 0.8184 0.4480 0.4919 0.064 Uiso 1 1 d G . . . .
HW1B H 0.7940 0.4089 0.4430 0.064 Uiso 1 1 d G . . . .
OW2 O 0.93912(9) 0.57164(8) 0.39476(7) 0.0496(8) Uani 1 1 d G . . . .
HW2A H 0.9084 0.5299 0.4086 0.074 Uiso 1 1 d G . . . .
HW2B H 0.8983 0.6079 0.4078 0.074 Uiso 1 1 d G . . . .
OW3 O 0.87727(7) 0.77450(7) 0.22167(6) 0.0487(8) Uani 1 1 d G . . . .
HW3A H 0.8220 0.7673 0.2509 0.073 Uiso 1 1 d G . . . .
HW3B H 0.9197 0.7349 0.2246 0.073 Uiso 1 1 d G . . . .
OW4 O 0.95044(9) 0.90368(9) -0.00518(7) 0.0415(7) Uani 1 1 d G . . . .
HW4A H 0.9719 0.8723 -0.0317 0.062 Uiso 1 1 d G . . . .
HW4B H 0.8997 0.8849 0.0236 0.062 Uiso 1 1 d G . . . .
OW5 O 0.13211(8) 0.55247(6) 0.17112(6) 0.0496(8) Uani 1 1 d G . . . .
HW5A H 0.0990 0.5783 0.1996 0.074 Uiso 1 1 d G . . . .
HW5B H 0.0888 0.5459 0.1438 0.074 Uiso 1 1 d G . . . .
OW6 O 0.45554(9) 0.65574(7) 0.00542(4) 0.0612(10) Uani 1 1 d G . . . .
HW6A H 0.4306 0.6882 -0.0251 0.092 Uiso 1 1 d G . . . .
HW6B H 0.4047 0.6434 0.0367 0.092 Uiso 1 1 d G . . . .
OW7 O 0.32751(8) 0.61736(5) 0.12897(5) 0.0698(11) Uani 1 1 d G . . . .
HW7A H 0.2635 0.6017 0.1399 0.105 Uiso 1 1 d G . . . .
HW7B H 0.3687 0.5954 0.1573 0.105 Uiso 1 1 d G . . . .
OW8 O 0.16289(9) 0.55800(6) 0.41702(5) 0.0525(9) Uani 1 1 d G . . . .
HW8A H 0.2079 0.5827 0.3878 0.079 Uiso 1 1 d G . . . .
HW8B H 0.1002 0.5631 0.4038 0.079 Uiso 1 1 d G . . . .
OW9 O 0.55687(6) 0.76635(5) 0.20264(4) 0.0775(12) Uani 1 1 d G . . . .
HW9A H 0.5000 0.7674 0.1832 0.116 Uiso 1 1 d G . . . .
HW9B H 0.6123 0.7541 0.1767 0.116 Uiso 1 1 d G . . . .
OW10 O -0.03788(8) 0.98811(6) 0.28013(6) 0.0471(8) Uani 1 1 d G . . . .
HW1C H -0.1004 1.0055 0.2704 0.071 Uiso 1 1 d G . . . .
HW1D H 0.0051 1.0243 0.2740 0.071 Uiso 1 1 d G . . . .
OW11 O 0.54427(7) 0.84482(5) 0.30864(5) 0.1019(17) Uani 1 1 d G . . . .
HW1E H 0.6097 0.8292 0.2982 0.153 Uiso 1 1 d G . . . .
HW1F H 0.5010 0.8129 0.3017 0.153 Uiso 1 1 d G . . . .
OW12 O 0.28398(7) 0.66275(5) 0.32536(4) 0.0675(11) Uani 1 1 d G . . . .
HW1G H 0.2816 0.7071 0.3025 0.101 Uiso 1 1 d G . . . .
HW1H H 0.3086 0.6309 0.3000 0.101 Uiso 1 1 d G . . . .
OW13 O 0.37031(7) 0.76744(5) 0.14028(4) 0.0676(11) Uani 1 1 d G . . . .
HW1I H 0.3809 0.7224 0.1318 0.101 Uiso 1 1 d G . . . .
HW1J H 0.3286 0.7671 0.1769 0.101 Uiso 1 1 d G . . . .
OW14 O -0.00047(7) 0.63258(6) 0.25837(6) 0.0564(9) Uani 1 1 d G . . . .
HW1K H -0.0475 0.6016 0.2786 0.085 Uiso 1 1 d G . . . .
HW1L H 0.0407 0.6417 0.2859 0.085 Uiso 1 1 d G . . . .
OW15 O 0.23020(7) 0.80676(5) 0.24756(4) 0.0632(10) Uani 1 1 d G . . . .
HW1M H 0.2635 0.8214 0.2766 0.095 Uiso 1 1 d G . . . .
HW1N H 0.2277 0.8420 0.2141 0.095 Uiso 1 1 d G . . . .
OW16 O 0.04287(7) 0.88188(6) 0.19861(5) 0.0499(8) Uani 1 1 d G . . . .
HW1O H -0.0040 0.9095 0.2192 0.075 Uiso 1 1 d G . . . .
HW1P H 0.1041 0.9022 0.1920 0.075 Uiso 1 1 d G . . . .
OW17 O 0.12729(9) 0.99139(6) 0.36134(6) 0.0507(8) Uani 1 1 d G . . . .
HW1Q H 0.1317 0.9440 0.3600 0.076 Uiso 1 1 d G . . . .
HW1R H 0.1336 1.0161 0.3217 0.076 Uiso 1 1 d G . . . .
OW18 O 0.32124(8) 0.90952(5) 0.31404(5) 0.0756(12) Uani 1 1 d G . . . .
HW1S H 0.3901 0.9017 0.3106 0.113 Uiso 1 1 d G . . . .
HW1T H 0.2954 0.9027 0.3551 0.113 Uiso 1 1 d G . . . .
OW19 O 0.11296(9) 0.94947(6) 0.06073(5) 0.0441(7) Uani 1 1 d G . . . .
HW1U H 0.0745 0.9264 0.0398 0.066 Uiso 1 1 d G . . . .
HW1V H 0.0845 0.9938 0.0632 0.066 Uiso 1 1 d G . . . .
Dy1 Dy 0.69619(2) 0.22686(2) 0.27599(2) 0.01460(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.382(5) . ?
C1 N1 1.330(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 C6 1.502(5) . ?
C5 N1 1.353(4) . ?
C6 O1 1.290(4) . ?
C6 O2 1.225(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(5) . ?
C7 N2 1.344(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(4) . ?
C11 C12 1.530(4) . ?
C11 N2 1.351(4) . ?
C12 C13 1.536(4) . ?
C12 O3 1.425(3) . ?
C12 O4 1.380(4) . ?
C13 C14 1.380(4) . ?
C13 N5 1.344(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(5) . ?
C17 H17 0.9300 . ?
C17 N5 1.348(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(5) . ?
C18 N3 1.345(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(4) . ?
C22 C23 1.528(4) . ?
C22 N3 1.358(4) . ?
C23 C24 1.530(4) . ?
C23 O7 1.399(4) . ?
C23 O8 1.404(3) . ?
C23 Dy1 2.892(3) . ?
C24 C25 1.389(5) . ?
C24 N6 1.343(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(5) . ?
C28 H28 0.9300 . ?
C28 N6 1.347(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.395(5) . ?
C29 N4 1.335(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(5) . ?
C33 C34 1.503(5) . ?
C33 N4 1.357(4) . ?
C34 O5 1.291(4) . ?
C34 O6 1.225(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(5) . ?
C35 N7 1.355(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(5) . ?
C39 C40 1.533(4) . ?
C39 N7 1.348(4) . ?
C40 C41 1.538(4) . ?
C40 O13 1.424(4) . ?
C40 O14 1.386(4) . ?
C41 C42 1.373(5) . ?
C41 N9 1.344(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(5) . ?
C45 H45 0.9300 . ?
C45 N9 1.337(4) . ?
C46 C47 1.493(6) . ?
C46 O11 1.291(5) . ?
C46 O12 1.228(4) . ?
C47 C48 1.376(5) . ?
C47 N8 1.347(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.381(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(5) . ?
C51 H51 0.9300 . ?
C51 N8 1.335(4) . ?
C52 C53 1.500(5) . ?
C52 O15 1.287(4) . ?
C52 O16 1.227(4) . ?
C53 C54 1.370(5) . ?
C53 N10 1.356(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.375(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.379(5) . ?
C57 H57 0.9300 . ?
C57 N10 1.338(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.373(5) . ?
C58 N11 1.353(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.371(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.393(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.375(5) . ?
C62 C63 1.538(4) . ?
C62 N11 1.346(4) . ?
C63 C64 1.540(4) . ?
C63 O17 1.398(4) . ?
C63 O18 1.411(4) . ?
C63 Dy1 2.892(3) . ?
C64 C65 1.370(5) . ?
C64 N12 1.351(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.386(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.384(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.370(5) . ?
C68 H68 0.9300 . ?
C68 N12 1.345(4) . ?
C69 C70 1.493(5) . ?
C69 O9 1.269(4) . ?
C69 O10 1.261(4) . ?
C69 Dy1 2.736(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
Cr1 N1 2.067(3) . ?
Cr1 N2 2.041(3) . ?
Cr1 N12 2.047(3) . ?
Cr1 O1 1.963(2) . ?
Cr1 O3 1.935(2) . ?
Cr1 O18 1.952(2) . ?
Cr1 Dy1 3.4399(5) . ?
Cr2 N3 2.051(3) . ?
Cr2 N4 2.079(3) . ?
Cr2 N5 2.041(3) . ?
Cr2 O4 1.923(2) . ?
Cr2 O5 1.982(2) . ?
Cr2 O7 1.946(2) . ?
Cr3 N6 2.054(3) . ?
Cr3 N7 2.042(3) . ?
Cr3 N8 2.062(3) . ?
Cr3 O8 1.948(2) . ?
Cr3 O11 1.963(2) . ?
Cr3 O13 1.923(2) . ?
Cr3 Dy1 3.4436(5) . ?
Cr4 N9 2.048(3) . ?
Cr4 N10 2.065(3) . ?
Cr4 N11 2.061(3) . ?
Cr4 O14 1.930(2) . ?
Cr4 O15 1.977(2) . ?
Cr4 O17 1.948(2) . ?
N13 O19 1.246(5) . ?
N13 O20 1.249(5) . ?
N13 O21 1.251(4) . ?
N14 O22 1.236(5) . ?
N14 O23 1.256(4) . ?
N14 O24 1.231(4) . ?
O3 Dy1 2.369(2) . ?
O7 Dy1 2.382(2) . ?
O8 Dy1 2.418(2) . ?
O9 Dy1 2.396(2) . ?
O10 Dy1 2.348(2) . ?
O13 Dy1 2.392(2) . ?
O17 Dy1 2.365(2) . ?
O18 Dy1 2.431(2) . ?
OW1 HW1A 0.8490 . ?
OW1 HW1B 0.8492 . ?
OW2 HW2A 0.8499 . ?
OW2 HW2B 0.8493 . ?
OW3 HW3A 0.8499 . ?
OW3 HW3B 0.8490 . ?
OW4 HW4A 0.8498 . ?
OW4 HW4B 0.8491 . ?
OW5 HW5A 0.8497 . ?
OW5 HW5B 0.8496 . ?
OW6 HW6A 0.8497 . ?
OW6 HW6B 0.8499 . ?
OW7 HW7A 0.8503 . ?
OW7 HW7B 0.8483 . ?
OW8 HW8A 0.8498 . ?
OW8 HW8B 0.8484 . ?
OW9 HW9A 0.8498 . ?
OW9 HW9B 0.8504 . ?
OW10 HW1C 0.8493 . ?
OW10 HW1D 0.8493 . ?
OW11 HW1E 0.8499 . ?
OW11 HW1F 0.8497 . ?
OW12 HW1G 0.8486 . ?
OW12 HW1H 0.8487 . ?
OW13 HW1I 0.8494 . ?
OW13 HW1J 0.8512 . ?
OW14 HW1K 0.8499 . ?
OW14 HW1L 0.8488 . ?
OW15 HW1M 0.8501 . ?
OW15 HW1N 0.8494 . ?
OW16 HW1O 0.8499 . ?
OW16 HW1P 0.8500 . ?
OW17 HW1Q 0.8493 . ?
OW17 HW1R 0.8505 . ?
OW18 HW1S 0.8495 . ?
OW18 HW1T 0.8500 . ?
OW19 HW1U 0.8490 . ?
OW19 HW1V 0.8492 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(4) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 123.0(3) . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 C6 114.4(3) . . ?
O1 C6 C5 114.7(3) . . ?
O2 C6 C5 120.1(4) . . ?
O2 C6 O1 125.3(4) . . ?
C8 C7 H7 118.9 . . ?
N2 C7 H7 118.9 . . ?
N2 C7 C8 122.2(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 122.3(3) . . ?
N2 C11 C10 121.1(3) . . ?
N2 C11 C12 116.6(3) . . ?
C11 C12 C13 112.1(2) . . ?
O3 C12 C11 108.3(2) . . ?
O3 C12 C13 107.0(2) . . ?
O4 C12 C11 108.2(3) . . ?
O4 C12 C13 109.0(2) . . ?
O4 C12 O3 112.3(2) . . ?
C14 C13 C12 125.2(3) . . ?
N5 C13 C12 112.9(3) . . ?
N5 C13 C14 121.9(3) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.2 . . ?
N5 C17 C16 121.6(3) . . ?
N5 C17 H17 119.2 . . ?
C19 C18 H18 118.6 . . ?
N3 C18 H18 118.6 . . ?
N3 C18 C19 122.8(3) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.5(3) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 123.0(3) . . ?
N3 C22 C21 121.5(3) . . ?
N3 C22 C23 115.4(3) . . ?
C22 C23 C24 108.5(3) . . ?
C22 C23 Dy1 144.5(2) . . ?
C24 C23 Dy1 106.99(19) . . ?
O7 C23 C22 110.5(2) . . ?
O7 C23 C24 108.9(3) . . ?
O7 C23 O8 107.9(2) . . ?
O7 C23 Dy1 54.96(13) . . ?
O8 C23 C22 111.7(3) . . ?
O8 C23 C24 109.2(2) . . ?
O8 C23 Dy1 56.46(14) . . ?
C25 C24 C23 122.1(3) . . ?
N6 C24 C23 116.5(3) . . ?
N6 C24 C25 121.4(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.7(3) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.0 . . ?
N6 C28 C27 122.0(3) . . ?
N6 C28 H28 119.0 . . ?
C30 C29 H29 119.1 . . ?
N4 C29 H29 119.1 . . ?
N4 C29 C30 121.8(4) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.7(4) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.2(4) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 C34 122.9(3) . . ?
N4 C33 C32 122.8(4) . . ?
N4 C33 C34 114.3(3) . . ?
O5 C34 C33 114.6(3) . . ?
O6 C34 C33 119.9(3) . . ?
O6 C34 O5 125.5(3) . . ?
C36 C35 H35 118.8 . . ?
N7 C35 H35 118.8 . . ?
N7 C35 C36 122.4(3) . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(3) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 119.1(4) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 C40 122.2(3) . . ?
N7 C39 C38 121.3(3) . . ?
N7 C39 C40 116.5(3) . . ?
C39 C40 C41 110.6(3) . . ?
O13 C40 C39 108.8(3) . . ?
O13 C40 C41 107.2(2) . . ?
O14 C40 C39 109.7(2) . . ?
O14 C40 C41 109.0(3) . . ?
O14 C40 O13 111.7(2) . . ?
C42 C41 C40 125.2(3) . . ?
N9 C41 C40 112.7(3) . . ?
N9 C41 C42 122.1(3) . . ?
C41 C42 H42 120.8 . . ?
C41 C42 C43 118.3(3) . . ?
C43 C42 H42 120.8 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.2 . . ?
N9 C45 C44 121.6(3) . . ?
N9 C45 H45 119.2 . . ?
O11 C46 C47 115.6(3) . . ?
O12 C46 C47 119.5(4) . . ?
O12 C46 O11 125.0(4) . . ?
C48 C47 C46 123.9(4) . . ?
N8 C47 C46 114.0(3) . . ?
N8 C47 C48 122.1(4) . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.7(4) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.3(4) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.8(4) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 118.9 . . ?
N8 C51 C50 122.2(4) . . ?
N8 C51 H51 118.9 . . ?
O15 C52 C53 114.6(3) . . ?
O16 C52 C53 120.2(3) . . ?
O16 C52 O15 125.2(3) . . ?
C54 C53 C52 123.4(3) . . ?
N10 C53 C52 114.1(3) . . ?
N10 C53 C54 122.4(3) . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.8(4) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 120.4 . . ?
C56 C55 C54 119.3(3) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.4(3) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.1 . . ?
N10 C57 C56 121.8(4) . . ?
N10 C57 H57 119.1 . . ?
C59 C58 H58 119.1 . . ?
N11 C58 H58 119.1 . . ?
N11 C58 C59 121.7(3) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 118.9(3) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 118.9(3) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 C63 122.8(3) . . ?
N11 C62 C61 122.0(3) . . ?
N11 C62 C63 115.0(3) . . ?
C62 C63 C64 108.5(3) . . ?
C62 C63 Dy1 144.0(2) . . ?
C64 C63 Dy1 107.41(18) . . ?
O17 C63 C62 110.1(3) . . ?
O17 C63 C64 109.4(2) . . ?
O17 C63 O18 107.8(2) . . ?
O17 C63 Dy1 54.26(13) . . ?
O18 C63 C62 111.8(2) . . ?
O18 C63 C64 109.2(2) . . ?
O18 C63 Dy1 57.01(14) . . ?
C65 C64 C63 122.3(3) . . ?
N12 C64 C63 115.6(3) . . ?
N12 C64 C65 122.0(3) . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.3(3) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 120.6 . . ?
C67 C66 C65 118.8(3) . . ?
C67 C66 H66 120.6 . . ?
C66 C67 H67 120.4 . . ?
C68 C67 C66 119.2(3) . . ?
C68 C67 H67 120.4 . . ?
C67 C68 H68 118.9 . . ?
N12 C68 C67 122.3(3) . . ?
N12 C68 H68 118.9 . . ?
C70 C69 Dy1 176.3(3) . . ?
O9 C69 C70 120.5(3) . . ?
O9 C69 Dy1 61.11(17) . . ?
O10 C69 C70 119.5(3) . . ?
O10 C69 O9 120.0(3) . . ?
O10 C69 Dy1 58.92(17) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N1 Cr1 Dy1 96.03(8) . . ?
N2 Cr1 N1 90.25(11) . . ?
N2 Cr1 N12 93.99(11) . . ?
N2 Cr1 Dy1 122.74(8) . . ?
N12 Cr1 N1 170.81(11) . . ?
N12 Cr1 Dy1 88.54(8) . . ?
O1 Cr1 N1 80.41(11) . . ?
O1 Cr1 N2 95.95(11) . . ?
O1 Cr1 N12 91.03(11) . . ?
O1 Cr1 Dy1 141.25(7) . . ?
O3 Cr1 N1 95.64(10) . . ?
O3 Cr1 N2 81.24(10) . . ?
O3 Cr1 N12 93.06(10) . . ?
O3 Cr1 O1 175.18(10) . . ?
O3 Cr1 O18 84.97(9) . . ?
O3 Cr1 Dy1 41.53(6) . . ?
O18 Cr1 N1 96.79(10) . . ?
O18 Cr1 N2 165.08(10) . . ?
O18 Cr1 N12 81.02(10) . . ?
O18 Cr1 O1 98.18(10) . . ?
O18 Cr1 Dy1 43.55(6) . . ?
N3 Cr2 N4 94.61(11) . . ?
N5 Cr2 N3 170.40(11) . . ?
N5 Cr2 N4 92.08(10) . . ?
O4 Cr2 N3 91.45(10) . . ?
O4 Cr2 N4 94.05(10) . . ?
O4 Cr2 N5 81.20(10) . . ?
O4 Cr2 O5 170.82(9) . . ?
O4 Cr2 O7 94.34(9) . . ?
O5 Cr2 N3 95.71(11) . . ?
O5 Cr2 N4 79.68(10) . . ?
O5 Cr2 N5 92.25(11) . . ?
O7 Cr2 N3 81.57(10) . . ?
O7 Cr2 N4 170.86(10) . . ?
O7 Cr2 N5 92.77(9) . . ?
O7 Cr2 O5 92.39(9) . . ?
N6 Cr3 N8 169.41(11) . . ?
N6 Cr3 Dy1 88.52(7) . . ?
N7 Cr3 N6 94.04(11) . . ?
N7 Cr3 N8 93.89(11) . . ?
N7 Cr3 Dy1 123.86(8) . . ?
N8 Cr3 Dy1 92.87(8) . . ?
O8 Cr3 N6 81.12(9) . . ?
O8 Cr3 N7 165.70(10) . . ?
O8 Cr3 N8 92.75(10) . . ?
O8 Cr3 O11 98.08(10) . . ?
O8 Cr3 Dy1 43.03(6) . . ?
O11 Cr3 N6 91.82(11) . . ?
O11 Cr3 N7 95.51(11) . . ?
O11 Cr3 N8 80.44(11) . . ?
O11 Cr3 Dy1 140.51(7) . . ?
O13 Cr3 N6 93.64(10) . . ?
O13 Cr3 N7 81.88(10) . . ?
O13 Cr3 N8 94.42(11) . . ?
O13 Cr3 O8 84.99(9) . . ?
O13 Cr3 O11 174.10(10) . . ?
O13 Cr3 Dy1 42.04(6) . . ?
N9 Cr4 N10 91.05(11) . . ?
N9 Cr4 N11 170.81(11) . . ?
N11 Cr4 N10 94.11(11) . . ?
O14 Cr4 N9 80.95(10) . . ?
O14 Cr4 N10 94.14(10) . . ?
O14 Cr4 N11 91.09(10) . . ?
O14 Cr4 O15 171.79(10) . . ?
O14 Cr4 O17 95.46(9) . . ?
O15 Cr4 N9 93.60(10) . . ?
O15 Cr4 N10 79.75(10) . . ?
O15 Cr4 N11 94.80(10) . . ?
O17 Cr4 N9 95.29(10) . . ?
O17 Cr4 N10 169.22(10) . . ?
O17 Cr4 N11 80.83(10) . . ?
O17 Cr4 O15 91.13(9) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Cr1 129.2(2) . . ?
C5 N1 Cr1 112.2(2) . . ?
C7 N2 C11 119.2(3) . . ?
C7 N2 Cr1 126.7(2) . . ?
C11 N2 Cr1 114.1(2) . . ?
C18 N3 C22 118.3(3) . . ?
C18 N3 Cr2 128.0(2) . . ?
C22 N3 Cr2 113.4(2) . . ?
C29 N4 C33 118.3(3) . . ?
C29 N4 Cr2 128.9(2) . . ?
C33 N4 Cr2 112.7(2) . . ?
C13 N5 C17 119.3(3) . . ?
C13 N5 Cr2 113.0(2) . . ?
C17 N5 Cr2 127.6(2) . . ?
C24 N6 C28 119.0(3) . . ?
C24 N6 Cr3 113.5(2) . . ?
C28 N6 Cr3 127.2(2) . . ?
C35 N7 Cr3 127.3(2) . . ?
C39 N7 C35 118.9(3) . . ?
C39 N7 Cr3 113.6(2) . . ?
C47 N8 Cr3 112.3(2) . . ?
C51 N8 C47 118.9(3) . . ?
C51 N8 Cr3 128.8(2) . . ?
C41 N9 Cr4 113.2(2) . . ?
C45 N9 C41 119.3(3) . . ?
C45 N9 Cr4 127.3(2) . . ?
C53 N10 Cr4 113.0(2) . . ?
C57 N10 C53 118.2(3) . . ?
C57 N10 Cr4 128.7(2) . . ?
C58 N11 Cr4 126.9(2) . . ?
C62 N11 C58 118.7(3) . . ?
C62 N11 Cr4 114.0(2) . . ?
C64 N12 Cr1 114.5(2) . . ?
C68 N12 C64 118.5(3) . . ?
C68 N12 Cr1 126.8(2) . . ?
O19 N13 O20 119.8(4) . . ?
O19 N13 O21 120.1(5) . . ?
O20 N13 O21 120.1(4) . . ?
O22 N14 O23 119.0(3) . . ?
O24 N14 O22 120.7(4) . . ?
O24 N14 O23 120.3(4) . . ?
C6 O1 Cr1 118.2(2) . . ?
C12 O3 Cr1 119.43(18) . . ?
C12 O3 Dy1 134.84(18) . . ?
Cr1 O3 Dy1 105.68(8) . . ?
C12 O4 Cr2 114.21(19) . . ?
C34 O5 Cr2 118.3(2) . . ?
C23 O7 Cr2 118.31(18) . . ?
C23 O7 Dy1 96.29(15) . . ?
Cr2 O7 Dy1 133.57(10) . . ?
C23 O8 Cr3 118.71(18) . . ?
C23 O8 Dy1 94.60(16) . . ?
Cr3 O8 Dy1 103.62(9) . . ?
C69 O9 Dy1 91.27(19) . . ?
C69 O10 Dy1 93.7(2) . . ?
C46 O11 Cr3 116.7(2) . . ?
C40 O13 Cr3 119.00(18) . . ?
C40 O13 Dy1 135.60(18) . . ?
Cr3 O13 Dy1 105.40(9) . . ?
C40 O14 Cr4 113.64(17) . . ?
C52 O15 Cr4 118.4(2) . . ?
C63 O17 Cr4 118.94(17) . . ?
C63 O17 Dy1 97.06(17) . . ?
Cr4 O17 Dy1 132.35(11) . . ?
C63 O18 Cr1 118.98(18) . . ?
C63 O18 Dy1 93.87(17) . . ?
Cr1 O18 Dy1 102.86(8) . . ?
HW1A OW1 HW1B 109.4 . . ?
HW2A OW2 HW2B 109.4 . . ?
HW3A OW3 HW3B 109.4 . . ?
HW4A OW4 HW4B 109.5 . . ?
HW5A OW5 HW5B 109.3 . . ?
HW6A OW6 HW6B 109.5 . . ?
HW7A OW7 HW7B 109.5 . . ?
HW8A OW8 HW8B 109.5 . . ?
HW9A OW9 HW9B 109.3 . . ?
HW1C OW10 HW1D 109.5 . . ?
HW1E OW11 HW1F 109.4 . . ?
HW1G OW12 HW1H 109.4 . . ?
HW1I OW13 HW1J 109.4 . . ?
HW1K OW14 HW1L 109.4 . . ?
HW1M OW15 HW1N 109.6 . . ?
HW1O OW16 HW1P 109.5 . . ?
HW1Q OW17 HW1R 109.5 . . ?
HW1S OW18 HW1T 109.5 . . ?
HW1U OW19 HW1V 109.5 . . ?
C23 Dy1 C63 151.18(9) . . ?
C23 Dy1 Cr1 107.76(6) . . ?
C63 Dy1 Cr1 53.88(6) . . ?
C69 Dy1 C23 103.89(10) . . ?
C69 Dy1 C63 104.93(10) . . ?
C69 Dy1 Cr1 125.89(8) . . ?
O3 Dy1 C23 90.60(8) . . ?
O3 Dy1 C63 81.76(8) . . ?
O3 Dy1 C69 106.40(9) . . ?
O3 Dy1 Cr1 32.79(5) . . ?
O3 Dy1 O7 77.33(7) . . ?
O3 Dy1 O8 92.83(7) . . ?
O3 Dy1 O9 81.98(8) . . ?
O3 Dy1 O13 148.11(7) . . ?
O3 Dy1 O18 66.29(7) . . ?
O7 Dy1 C23 28.74(7) . . ?
O7 Dy1 C63 158.98(8) . . ?
O7 Dy1 C69 83.28(9) . . ?
O7 Dy1 Cr1 105.53(5) . . ?
O7 Dy1 O8 56.35(7) . . ?
O7 Dy1 O9 90.18(8) . . ?
O7 Dy1 O13 106.27(7) . . ?
O7 Dy1 O18 134.48(7) . . ?
O8 Dy1 C23 28.94(7) . . ?
O8 Dy1 C63 123.28(8) . . ?
O8 Dy1 C69 130.25(9) . . ?
O8 Dy1 Cr1 94.70(5) . . ?
O8 Dy1 O18 97.95(7) . . ?
O9 Dy1 C23 117.50(8) . . ?
O9 Dy1 C63 89.04(8) . . ?
O9 Dy1 C69 27.62(9) . . ?
O9 Dy1 Cr1 98.27(6) . . ?
O9 Dy1 O8 146.34(7) . . ?
O9 Dy1 O18 109.94(8) . . ?
O10 Dy1 C23 88.96(9) . . ?
O10 Dy1 C63 117.12(9) . . ?
O10 Dy1 C69 27.38(9) . . ?
O10 Dy1 Cr1 153.19(6) . . ?
O10 Dy1 O3 130.25(7) . . ?
O10 Dy1 O7 78.98(8) . . ?
O10 Dy1 O8 109.04(8) . . ?
O10 Dy1 O9 54.99(8) . . ?
O10 Dy1 O13 80.73(8) . . ?
O10 Dy1 O17 89.57(8) . . ?
O10 Dy1 O18 145.99(8) . . ?
O13 Dy1 C23 81.52(8) . . ?
O13 Dy1 C63 90.39(8) . . ?
O13 Dy1 C69 105.49(9) . . ?
O13 Dy1 Cr1 121.58(5) . . ?
O13 Dy1 O8 65.86(7) . . ?
O13 Dy1 O9 128.99(8) . . ?
O13 Dy1 O18 92.31(7) . . ?
O17 Dy1 C23 158.90(7) . . ?
O17 Dy1 C63 28.68(8) . . ?
O17 Dy1 C69 83.78(9) . . ?
O17 Dy1 Cr1 82.04(5) . . ?
O17 Dy1 O3 106.26(7) . . ?
O17 Dy1 O7 167.05(7) . . ?
O17 Dy1 O8 134.57(7) . . ?
O17 Dy1 O9 78.19(8) . . ?
O17 Dy1 O13 77.47(7) . . ?
O17 Dy1 O18 56.47(7) . . ?
O18 Dy1 C23 123.12(8) . . ?
O18 Dy1 C63 29.13(8) . . ?
O18 Dy1 C69 131.79(9) . . ?
O18 Dy1 Cr1 33.59(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C1 N1 C5 -0.3(5) . . . . ?
C2 C1 N1 Cr1 -175.4(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 178.5(4) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
C4 C5 C6 O1 -176.5(3) . . . . ?
C4 C5 C6 O2 3.9(6) . . . . ?
C4 C5 N1 C1 1.0(5) . . . . ?
C4 C5 N1 Cr1 176.9(3) . . . . ?
C5 C6 O1 Cr1 -1.8(4) . . . . ?
C6 C5 N1 C1 -178.4(3) . . . . ?
C6 C5 N1 Cr1 -2.6(4) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C7 N2 C11 -0.1(5) . . . . ?
C8 C7 N2 Cr1 178.2(3) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 C12 179.3(3) . . . . ?
C9 C10 C11 N2 0.7(5) . . . . ?
C10 C11 C12 C13 58.2(4) . . . . ?
C10 C11 C12 O3 176.0(3) . . . . ?
C10 C11 C12 O4 -62.1(4) . . . . ?
C10 C11 N2 C7 -0.3(5) . . . . ?
C10 C11 N2 Cr1 -178.8(3) . . . . ?
C11 C12 C13 C14 33.9(4) . . . . ?
C11 C12 C13 N5 -147.5(3) . . . . ?
C11 C12 O3 Cr1 6.1(3) . . . . ?
C11 C12 O3 Dy1 -176.57(18) . . . . ?
C11 C12 O4 Cr2 156.86(18) . . . . ?
C12 C11 N2 C7 -178.9(3) . . . . ?
C12 C11 N2 Cr1 2.5(4) . . . . ?
C12 C13 C14 C15 176.4(3) . . . . ?
C12 C13 N5 C17 -173.9(3) . . . . ?
C12 C13 N5 Cr2 8.9(3) . . . . ?
C13 C12 O3 Cr1 127.2(2) . . . . ?
C13 C12 O3 Dy1 -55.5(3) . . . . ?
C13 C12 O4 Cr2 34.7(3) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
C14 C13 N5 C17 4.8(4) . . . . ?
C14 C13 N5 Cr2 -172.4(2) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
C15 C16 C17 N5 0.8(5) . . . . ?
C16 C17 N5 C13 -4.2(5) . . . . ?
C16 C17 N5 Cr2 172.6(2) . . . . ?
C18 C19 C20 C21 -1.7(6) . . . . ?
C19 C18 N3 C22 -1.3(5) . . . . ?
C19 C18 N3 Cr2 -174.5(3) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 -176.2(3) . . . . ?
C20 C21 C22 N3 0.2(5) . . . . ?
C21 C22 C23 C24 66.3(4) . . . . ?
C21 C22 C23 O7 -174.3(3) . . . . ?
C21 C22 C23 O8 -54.0(4) . . . . ?
C21 C22 C23 Dy1 -116.3(4) . . . . ?
C21 C22 N3 C18 0.1(5) . . . . ?
C21 C22 N3 Cr2 174.3(3) . . . . ?
C22 C23 C24 C25 69.6(4) . . . . ?
C22 C23 C24 N6 -111.1(3) . . . . ?
C22 C23 O7 Cr2 -4.9(3) . . . . ?
C22 C23 O7 Dy1 143.0(2) . . . . ?
C22 C23 O8 Cr3 109.8(2) . . . . ?
C22 C23 O8 Dy1 -141.9(2) . . . . ?
C23 C22 N3 C18 176.7(3) . . . . ?
C23 C22 N3 Cr2 -9.1(3) . . . . ?
C23 C24 C25 C26 -179.6(3) . . . . ?
C23 C24 N6 C28 178.9(3) . . . . ?
C23 C24 N6 Cr3 -6.8(4) . . . . ?
C24 C23 O7 Cr2 114.3(2) . . . . ?
C24 C23 O7 Dy1 -97.9(2) . . . . ?
C24 C23 O8 Cr3 -10.2(3) . . . . ?
C24 C23 O8 Dy1 98.1(2) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C25 C24 N6 C28 -1.8(5) . . . . ?
C25 C24 N6 Cr3 172.5(3) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C26 C27 C28 N6 -0.6(6) . . . . ?
C27 C28 N6 C24 1.6(5) . . . . ?
C27 C28 N6 Cr3 -171.9(3) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C29 N4 C33 1.2(5) . . . . ?
C30 C29 N4 Cr2 -176.0(3) . . . . ?
C30 C31 C32 C33 1.4(6) . . . . ?
C31 C32 C33 C34 178.3(3) . . . . ?
C31 C32 C33 N4 -0.6(5) . . . . ?
C32 C33 C34 O5 -173.1(3) . . . . ?
C32 C33 C34 O6 6.7(5) . . . . ?
C32 C33 N4 C29 -0.6(5) . . . . ?
C32 C33 N4 Cr2 176.9(3) . . . . ?
C33 C34 O5 Cr2 -7.0(4) . . . . ?
C34 C33 N4 C29 -179.7(3) . . . . ?
C34 C33 N4 Cr2 -2.1(4) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C36 C35 N7 C39 -0.9(5) . . . . ?
C36 C35 N7 Cr3 173.2(3) . . . . ?
C36 C37 C38 C39 -1.7(6) . . . . ?
C37 C38 C39 C40 -176.4(3) . . . . ?
C37 C38 C39 N7 2.0(5) . . . . ?
C38 C39 C40 C41 56.0(4) . . . . ?
C38 C39 C40 O13 173.5(3) . . . . ?
C38 C39 C40 O14 -64.1(4) . . . . ?
C38 C39 N7 C35 -0.8(5) . . . . ?
C38 C39 N7 Cr3 -175.6(3) . . . . ?
C39 C40 C41 C42 32.8(4) . . . . ?
C39 C40 C41 N9 -149.0(3) . . . . ?
C39 C40 O13 Cr3 5.1(3) . . . . ?
C39 C40 O13 Dy1 -175.37(19) . . . . ?
C39 C40 O14 Cr4 157.4(2) . . . . ?
C40 C39 N7 C35 177.8(3) . . . . ?
C40 C39 N7 Cr3 3.0(3) . . . . ?
C40 C41 C42 C43 177.2(3) . . . . ?
C40 C41 N9 C45 -176.2(3) . . . . ?
C40 C41 N9 Cr4 8.3(3) . . . . ?
C41 C40 O13 Cr3 124.6(2) . . . . ?
C41 C40 O13 Dy1 -55.8(3) . . . . ?
C41 C40 O14 Cr4 36.2(3) . . . . ?
C41 C42 C43 C44 -1.1(5) . . . . ?
C42 C41 N9 C45 2.1(5) . . . . ?
C42 C41 N9 Cr4 -173.4(2) . . . . ?
C42 C43 C44 C45 1.9(6) . . . . ?
C43 C44 C45 N9 -0.7(5) . . . . ?
C44 C45 N9 C41 -1.3(5) . . . . ?
C44 C45 N9 Cr4 173.5(3) . . . . ?
C46 C47 C48 C49 179.0(4) . . . . ?
C46 C47 N8 C51 -179.0(3) . . . . ?
C46 C47 N8 Cr3 4.2(4) . . . . ?
C47 C46 O11 Cr3 -10.3(4) . . . . ?
C47 C48 C49 C50 -0.2(6) . . . . ?
C48 C47 N8 C51 -0.2(5) . . . . ?
C48 C47 N8 Cr3 -176.9(3) . . . . ?
C48 C49 C50 C51 0.0(6) . . . . ?
C49 C50 C51 N8 0.1(6) . . . . ?
C50 C51 N8 C47 0.0(5) . . . . ?
C50 C51 N8 Cr3 176.1(3) . . . . ?
C52 C53 C54 C55 178.5(3) . . . . ?
C52 C53 N10 C57 -179.6(3) . . . . ?
C52 C53 N10 Cr4 -2.4(3) . . . . ?
C53 C52 O15 Cr4 -1.6(4) . . . . ?
C53 C54 C55 C56 0.8(6) . . . . ?
C54 C53 N10 C57 -0.2(5) . . . . ?
C54 C53 N10 Cr4 177.1(3) . . . . ?
C54 C55 C56 C57 0.2(6) . . . . ?
C55 C56 C57 N10 -1.3(6) . . . . ?
C56 C57 N10 C53 1.2(5) . . . . ?
C56 C57 N10 Cr4 -175.5(3) . . . . ?
C58 C59 C60 C61 -1.7(5) . . . . ?
C59 C58 N11 C62 0.3(5) . . . . ?
C59 C58 N11 Cr4 -172.3(3) . . . . ?
C59 C60 C61 C62 0.9(5) . . . . ?
C60 C61 C62 C63 -175.7(3) . . . . ?
C60 C61 C62 N11 0.6(5) . . . . ?
C61 C62 C63 C64 67.1(4) . . . . ?
C61 C62 C63 O17 -173.2(3) . . . . ?
C61 C62 C63 O18 -53.4(4) . . . . ?
C61 C62 C63 Dy1 -116.8(4) . . . . ?
C61 C62 N11 C58 -1.2(5) . . . . ?
C61 C62 N11 Cr4 172.4(3) . . . . ?
C62 C63 C64 C65 67.6(4) . . . . ?
C62 C63 C64 N12 -113.1(3) . . . . ?
C62 C63 O17 Cr4 -4.7(3) . . . . ?
C62 C63 O17 Dy1 142.9(2) . . . . ?
C62 C63 O18 Cr1 111.8(2) . . . . ?
C62 C63 O18 Dy1 -141.2(2) . . . . ?
C63 C62 N11 C58 175.3(3) . . . . ?
C63 C62 N11 Cr4 -11.1(3) . . . . ?
C63 C64 C65 C66 179.8(3) . . . . ?
C63 C64 N12 C68 179.2(3) . . . . ?
C63 C64 N12 Cr1 -5.9(3) . . . . ?
C64 C63 O17 Cr4 114.5(2) . . . . ?
C64 C63 O17 Dy1 -97.9(2) . . . . ?
C64 C63 O18 Cr1 -8.3(3) . . . . ?
C64 C63 O18 Dy1 98.7(2) . . . . ?
C64 C65 C66 C67 0.6(5) . . . . ?
C65 C64 N12 C68 -1.5(5) . . . . ?
C65 C64 N12 Cr1 173.4(3) . . . . ?
C65 C66 C67 C68 -0.8(6) . . . . ?
C66 C67 C68 N12 -0.1(6) . . . . ?
C67 C68 N12 C64 1.3(5) . . . . ?
C67 C68 N12 Cr1 -172.9(3) . . . . ?
C70 C69 O9 Dy1 176.1(3) . . . . ?
C70 C69 O10 Dy1 -176.1(3) . . . . ?
N1 C1 C2 C3 -0.4(6) . . . . ?
N1 C5 C6 O1 2.9(5) . . . . ?
N1 C5 C6 O2 -176.7(3) . . . . ?
N2 C7 C8 C9 0.1(5) . . . . ?
N2 C11 C12 C13 -123.2(3) . . . . ?
N2 C11 C12 O3 -5.3(4) . . . . ?
N2 C11 C12 O4 116.6(3) . . . . ?
N3 C18 C19 C20 2.1(6) . . . . ?
N3 C22 C23 C24 -110.3(3) . . . . ?
N3 C22 C23 O7 9.1(4) . . . . ?
N3 C22 C23 O8 129.4(3) . . . . ?
N3 C22 C23 Dy1 67.1(4) . . . . ?
N4 C29 C30 C31 -0.4(6) . . . . ?
N4 C33 C34 O5 5.9(4) . . . . ?
N4 C33 C34 O6 -174.3(3) . . . . ?
N5 C13 C14 C15 -2.1(5) . . . . ?
N6 C24 C25 C26 1.1(5) . . . . ?
N7 C35 C36 C37 1.2(6) . . . . ?
N7 C39 C40 C41 -122.5(3) . . . . ?
N7 C39 C40 O13 -5.1(4) . . . . ?
N7 C39 C40 O14 117.3(3) . . . . ?
N8 C47 C48 C49 0.3(6) . . . . ?
N9 C41 C42 C43 -0.9(5) . . . . ?
N10 C53 C54 C55 -0.9(5) . . . . ?
N11 C58 C59 C60 1.1(5) . . . . ?
N11 C62 C63 C64 -109.3(3) . . . . ?
N11 C62 C63 O17 10.4(4) . . . . ?
N11 C62 C63 O18 130.2(3) . . . . ?
N11 C62 C63 Dy1 66.7(5) . . . . ?
N12 C64 C65 C66 0.6(5) . . . . ?
O2 C6 O1 Cr1 177.8(3) . . . . ?
O3 C12 C13 C14 -84.8(4) . . . . ?
O3 C12 C13 N5 93.9(3) . . . . ?
O3 C12 O4 Cr2 -83.7(3) . . . . ?
O4 C12 C13 C14 153.6(3) . . . . ?
O4 C12 C13 N5 -27.8(3) . . . . ?
O4 C12 O3 Cr1 -113.3(2) . . . . ?
O4 C12 O3 Dy1 64.0(3) . . . . ?
O6 C34 O5 Cr2 173.2(3) . . . . ?
O7 C23 C24 C25 -50.8(4) . . . . ?
O7 C23 C24 N6 128.5(3) . . . . ?
O7 C23 O8 Cr3 -128.4(2) . . . . ?
O7 C23 O8 Dy1 -20.2(2) . . . . ?
O8 C23 C24 C25 -168.4(3) . . . . ?
O8 C23 C24 N6 10.8(4) . . . . ?
O8 C23 O7 Cr2 -127.3(2) . . . . ?
O8 C23 O7 Dy1 20.6(2) . . . . ?
O9 C69 O10 Dy1 2.5(3) . . . . ?
O10 C69 O9 Dy1 -2.4(3) . . . . ?
O11 C46 C47 C48 -175.2(4) . . . . ?
O11 C46 C47 N8 3.6(5) . . . . ?
O12 C46 C47 C48 5.0(6) . . . . ?
O12 C46 C47 N8 -176.2(3) . . . . ?
O12 C46 O11 Cr3 169.5(3) . . . . ?
O13 C40 C41 C42 -85.6(4) . . . . ?
O13 C40 C41 N9 92.6(3) . . . . ?
O13 C40 O14 Cr4 -82.0(3) . . . . ?
O14 C40 C41 C42 153.4(3) . . . . ?
O14 C40 C41 N9 -28.4(3) . . . . ?
O14 C40 O13 Cr3 -116.1(2) . . . . ?
O14 C40 O13 Dy1 63.5(3) . . . . ?
O15 C52 C53 C54 -176.8(3) . . . . ?
O15 C52 C53 N10 2.7(4) . . . . ?
O16 C52 C53 C54 2.1(5) . . . . ?
O16 C52 C53 N10 -178.5(3) . . . . ?
O16 C52 O15 Cr4 179.6(3) . . . . ?
O17 C63 C64 C65 -52.5(4) . . . . ?
O17 C63 C64 N12 126.7(3) . . . . ?
O17 C63 O18 Cr1 -126.99(19) . . . . ?
O17 C63 O18 Dy1 -20.0(2) . . . . ?
O18 C63 C64 C65 -170.3(3) . . . . ?
O18 C63 C64 N12 9.0(4) . . . . ?
O18 C63 O17 Cr4 -126.90(19) . . . . ?
O18 C63 O17 Dy1 20.7(2) . . . . ?
Dy1 C23 C24 C25 -108.8(3) . . . . ?
Dy1 C23 C24 N6 70.5(3) . . . . ?
Dy1 C23 O7 Cr2 -147.9(2) . . . . ?
Dy1 C23 O8 Cr3 -108.27(17) . . . . ?
Dy1 C63 C64 C65 -110.0(3) . . . . ?
Dy1 C63 C64 N12 69.3(3) . . . . ?
Dy1 C63 O17 Cr4 -147.58(19) . . . . ?
Dy1 C63 O18 Cr1 -107.00(16) . . . . ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 -1 0.0335 -0.0000 -1.0000 -1.0000 -0.0066 -0.0241 -0.0425
0 1 1 0.0475 0.0000 1.0000 1.0000 0.0066 0.0241 0.0425
1 0 0 0.1097 1.0000 -0.0000 -0.0000 0.0340 -0.0452 0.0118
-1 0 0 0.1097 -1.0000 0.0000 0.0000 -0.0340 0.0452 -0.0118
0 2 -1 0.0313 -0.0000 2.0000 -1.0000 0.0748 0.0557 -0.0016
0 -2 1 0.0313 0.0000 -2.0000 1.0000 -0.0748 -0.0557 0.0016

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1440573'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_1b                  
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      40.31 Check 
RESPONSE: The H atoms of the isolated water molecules were not included in the 
model but they were taken into account in the formula to get correct parameters 
in the CIF as formula weight, absorption coefficient, density ... 
;
# end Validation Reply Form

_audit_creation_date             2014-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H51 Cr4 Dy N12 O18, 2(N O3), 20(H2 O)'
_chemical_formula_sum            'C70 H91 Cr4 Dy N14 O44'
_chemical_formula_weight         2203.06
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7984(3)
_cell_length_b                   24.1625(4)
_cell_length_c                   22.0725(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.739(2)
_cell_angle_gamma                90
_cell_volume                     8914.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39552
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.9
_cell_measurement_theta_min      2.2

_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4492
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;

_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            217701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1900
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0319947000
_diffrn_orient_matrix_UB_12      0.0052512000
_diffrn_orient_matrix_UB_13      -0.0227542000
_diffrn_orient_matrix_UB_21      0.0229277000
_diffrn_orient_matrix_UB_22      0.0210435000
_diffrn_orient_matrix_UB_23      -0.0124167000
_diffrn_orient_matrix_UB_31      0.0158973000
_diffrn_orient_matrix_UB_32      -0.0197836000
_diffrn_orient_matrix_UB_33      -0.0192476000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?

_reflns_number_gt                20415
_reflns_number_total             27196
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
;
CrysAlisPro, version 1.171.37.31d (Agilent Technologies, 2012)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.37.31d (Agilent Technologies, 2012)
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_structure_solution    
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement  
; SHELXL2013 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2006)
;
_computing_publication_material  
; 
Olex2 (Dolomanov et al., 2009), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_refine_diff_density_max         1.969
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         27196
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+22.8005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O22A-O23A = O23A-O24A = O24A-O22A = O22B-O23B = O23B-O24B = O24B-O22B
 2.23228 with sigma of 0.04
 N14A-O22A \\sim N14A-O23A \\sim N14A-O24A \\sim N14B-O23B \\sim N14B-O22B
\\sim N14B-O24B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N13 \\sim O19 \\sim O20 \\sim O21: within 3A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N14A) = Uanis(O22A) = Uanis(O23A) = Uanis(O24A) = Uanis(N14B) =
Uanis(O22B) = Uanis(O23B) = Uanis(O24B)
4. Others
 Sof(O23B)=Sof(O22B)=Sof(N14B)=Sof(O24B)=Sof(OW20)=1-FVAR(1)
 Sof(OW19)=Sof(O24A)=Sof(N14A)=Sof(O22A)=Sof(O23A)=FVAR(1)
 Fixed X: OW20(0.23718)
 Fixed Y: OW20(0.633181)
 Fixed Z: OW20(0.625641)
5.a Free rotating group:
 OW4(OW6,OW9,OW11,OW13,OW17,OW10,OW3,OW5,OW16,OW1,OW8,OW7,OW19,OW15,OW2)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44), C45(H45),
  C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C65(H65), C66(H66), C67(H67),
  C68(H68)
5.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4199(2) 0.84549(16) 0.19049(18) 0.0247(7) Uani 1 1 d . . . . .
H1 H 0.3743 0.8644 0.1746 0.030 Uiso 1 1 calc R . . . .
C2 C 0.4908(3) 0.87421(18) 0.2032(2) 0.0344(9) Uani 1 1 d . . . . .
H2 H 0.4928 0.9120 0.1957 0.041 Uiso 1 1 calc R . . . .
C3 C 0.5579(3) 0.8465(2) 0.2269(2) 0.0451(12) Uani 1 1 d . . . . .
H3 H 0.6059 0.8654 0.2361 0.054 Uiso 1 1 calc R . . . .
C4 C 0.5536(3) 0.7902(2) 0.2368(2) 0.0401(11) Uani 1 1 d . . . . .
H4 H 0.5987 0.7706 0.2524 0.048 Uiso 1 1 calc R . . . .
C5 C 0.4818(2) 0.76371(17) 0.22352(18) 0.0257(8) Uani 1 1 d . . . . .
C6 C 0.4694(2) 0.70304(17) 0.23313(19) 0.0291(8) Uani 1 1 d . . . . .
C7 C 0.3881(2) 0.69586(16) 0.07118(18) 0.0258(8) Uani 1 1 d . . . . .
H7 H 0.4209 0.6734 0.0973 0.031 Uiso 1 1 calc R . . . .
C8 C 0.3914(3) 0.69108(18) 0.0094(2) 0.0330(9) Uani 1 1 d . . . . .
H8 H 0.4261 0.6660 -0.0061 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3420(3) 0.72426(19) -0.02936(19) 0.0353(10) Uani 1 1 d . . . . .
H9 H 0.3424 0.7211 -0.0713 0.042 Uiso 1 1 calc R . . . .
C10 C 0.2921(3) 0.76203(18) -0.00511(18) 0.0320(9) Uani 1 1 d . . . . .
H10 H 0.2591 0.7849 -0.0305 0.038 Uiso 1 1 calc R . . . .
C11 C 0.2920(2) 0.76546(14) 0.05751(16) 0.0202(7) Uani 1 1 d . . . . .
C12 C 0.2431(2) 0.80873(15) 0.08828(15) 0.0196(7) Uani 1 1 d . . . . .
C13 C 0.1550(2) 0.80887(15) 0.06242(16) 0.0210(7) Uani 1 1 d . . . . .
C14 C 0.1100(2) 0.76284(16) 0.04609(18) 0.0273(8) Uani 1 1 d . . . . .
H14 H 0.1331 0.7278 0.0477 0.033 Uiso 1 1 calc R . . . .
C15 C 0.0290(3) 0.76976(18) 0.02696(19) 0.0329(9) Uani 1 1 d . . . . .
H15 H -0.0028 0.7393 0.0154 0.039 Uiso 1 1 calc R . . . .
C16 C -0.0034(3) 0.8218(2) 0.0253(2) 0.0350(10) Uani 1 1 d . . . . .
H16 H -0.0574 0.8270 0.0130 0.042 Uiso 1 1 calc R . . . .
C17 C 0.0451(2) 0.86621(17) 0.04224(18) 0.0287(8) Uani 1 1 d . . . . .
H17 H 0.0230 0.9015 0.0413 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3456(3) 1.00155(19) 0.0842(2) 0.0352(10) Uani 1 1 d . . . . .
H18 H 0.3384 0.9996 0.0419 0.042 Uiso 1 1 calc R . . . .
C19 C 0.4062(3) 1.0336(2) 0.1115(2) 0.0428(11) Uani 1 1 d . . . . .
H19 H 0.4396 1.0531 0.0879 0.051 Uiso 1 1 calc R . . . .
C20 C 0.4174(3) 1.03667(19) 0.1739(2) 0.0398(11) Uani 1 1 d . . . . .
H20 H 0.4585 1.0580 0.1932 0.048 Uiso 1 1 calc R . . . .
C21 C 0.3665(3) 1.00744(17) 0.20745(19) 0.0308(9) Uani 1 1 d . . . . .
H21 H 0.3726 1.0090 0.2498 0.037 Uiso 1 1 calc R . . . .
C22 C 0.3064(2) 0.97596(15) 0.17767(17) 0.0230(7) Uani 1 1 d . . . . .
C23 C 0.2469(2) 0.94312(14) 0.21172(16) 0.0189(6) Uani 1 1 d . . . . .
C24 C 0.1998(2) 0.98339(14) 0.24809(17) 0.0213(7) Uani 1 1 d . . . . .
C25 C 0.1439(2) 1.01956(15) 0.22033(18) 0.0266(8) Uani 1 1 d . . . . .
H25 H 0.1320 1.0196 0.1783 0.032 Uiso 1 1 calc R . . . .
C26 C 0.1060(3) 1.05563(16) 0.2567(2) 0.0310(9) Uani 1 1 d . . . . .
H26 H 0.0680 1.0804 0.2392 0.037 Uiso 1 1 calc R . . . .
C27 C 0.1249(3) 1.05484(16) 0.3187(2) 0.0304(9) Uani 1 1 d . . . . .
H27 H 0.1003 1.0793 0.3435 0.036 Uiso 1 1 calc R . . . .
C28 C 0.1802(2) 1.01756(15) 0.34367(18) 0.0259(8) Uani 1 1 d . . . . .
H28 H 0.1925 1.0169 0.3857 0.031 Uiso 1 1 calc R . . . .
C29 C 0.2612(3) 0.91763(19) -0.04469(19) 0.0352(9) Uani 1 1 d . . . . .
H29 H 0.2922 0.8873 -0.0314 0.042 Uiso 1 1 calc R . . . .
C30 C 0.2655(4) 0.9367(2) -0.1034(2) 0.0495(13) Uani 1 1 d . . . . .
H30 H 0.2981 0.9194 -0.1293 0.059 Uiso 1 1 calc R . . . .
C31 C 0.2199(4) 0.9823(3) -0.1226(2) 0.0542(14) Uani 1 1 d . . . . .
H31 H 0.2217 0.9963 -0.1617 0.065 Uiso 1 1 calc R . . . .
C32 C 0.1717(3) 1.0069(2) -0.0833(2) 0.0427(11) Uani 1 1 d . . . . .
H32 H 0.1410 1.0377 -0.0954 0.051 Uiso 1 1 calc R . . . .
C33 C 0.1700(3) 0.98491(16) -0.02549(19) 0.0297(8) Uani 1 1 d . . . . .
C34 C 0.1182(2) 1.00651(15) 0.02071(19) 0.0288(8) Uani 1 1 d . . . . .
C35 C 0.3118(3) 0.95532(17) 0.47177(19) 0.0306(9) Uani 1 1 d . . . . .
H35 H 0.3538 0.9774 0.4615 0.037 Uiso 1 1 calc R . . . .
C36 C 0.2922(3) 0.95583(19) 0.5306(2) 0.0365(10) Uani 1 1 d . . . . .
H36 H 0.3211 0.9774 0.5599 0.044 Uiso 1 1 calc R . . . .
C37 C 0.2286(3) 0.9238(2) 0.5455(2) 0.0443(12) Uani 1 1 d . . . . .
H37 H 0.2139 0.9237 0.5851 0.053 Uiso 1 1 calc R . . . .
C38 C 0.1874(3) 0.8917(2) 0.50074(19) 0.0365(10) Uani 1 1 d . . . . .
H38 H 0.1440 0.8704 0.5097 0.044 Uiso 1 1 calc R . . . .
C39 C 0.2111(2) 0.89166(16) 0.44288(17) 0.0236(7) Uani 1 1 d . . . . .
C40 C 0.1725(2) 0.85406(15) 0.39252(16) 0.0206(7) Uani 1 1 d . . . . .
C41 C 0.0823(2) 0.86422(16) 0.38027(16) 0.0218(7) Uani 1 1 d . . . . .
C42 C 0.0450(2) 0.91478(17) 0.3844(2) 0.0304(8) Uani 1 1 d . . . . .
H42 H 0.0742 0.9460 0.3975 0.037 Uiso 1 1 calc R . . . .
C43 C -0.0368(3) 0.91807(19) 0.3687(2) 0.0382(10) Uani 1 1 d . . . . .
H43 H -0.0633 0.9516 0.3718 0.046 Uiso 1 1 calc R . . . .
C44 C -0.0786(2) 0.87151(19) 0.3486(2) 0.0355(10) Uani 1 1 d . . . . .
H44 H -0.1333 0.8734 0.3370 0.043 Uiso 1 1 calc R . . . .
C45 C -0.0384(2) 0.82229(18) 0.34566(19) 0.0277(8) Uani 1 1 d . . . . .
H45 H -0.0666 0.7908 0.3319 0.033 Uiso 1 1 calc R . . . .
C46 C 0.4543(3) 0.9498(2) 0.3565(2) 0.0385(10) Uani 1 1 d . . . . .
C47 C 0.4577(2) 0.88827(19) 0.3663(2) 0.0320(9) Uani 1 1 d . . . . .
C48 C 0.5277(3) 0.8586(2) 0.3799(2) 0.0457(12) Uani 1 1 d . . . . .
H48 H 0.5770 0.8765 0.3833 0.055 Uiso 1 1 calc R . . . .
C49 C 0.5231(3) 0.8027(2) 0.3882(2) 0.0434(12) Uani 1 1 d . . . . .
H49 H 0.5695 0.7822 0.3977 0.052 Uiso 1 1 calc R . . . .
C50 C 0.4500(3) 0.77687(19) 0.38238(19) 0.0343(9) Uani 1 1 d . . . . .
H50 H 0.4463 0.7388 0.3877 0.041 Uiso 1 1 calc R . . . .
C51 C 0.3816(2) 0.80839(16) 0.36849(17) 0.0253(8) Uani 1 1 d . . . . .
H51 H 0.3319 0.7911 0.3649 0.030 Uiso 1 1 calc R . . . .
C52 C -0.0148(2) 0.66904(17) 0.3742(2) 0.0326(9) Uani 1 1 d . . . . .
C53 C 0.0077(3) 0.68238(19) 0.4397(2) 0.0341(10) Uani 1 1 d . . . . .
C54 C -0.0234(3) 0.6542(2) 0.4868(3) 0.0507(14) Uani 1 1 d . . . . .
H54 H -0.0601 0.6257 0.4789 0.061 Uiso 1 1 calc R . . . .
C55 C 0.0017(4) 0.6696(3) 0.5457(3) 0.0615(17) Uani 1 1 d . . . . .
H55 H -0.0180 0.6514 0.5782 0.074 Uiso 1 1 calc R . . . .
C56 C 0.0558(4) 0.7118(2) 0.5565(2) 0.0520(14) Uani 1 1 d . . . . .
H56 H 0.0726 0.7228 0.5961 0.062 Uiso 1 1 calc R . . . .
C57 C 0.0851(3) 0.7381(2) 0.5069(2) 0.0380(10) Uani 1 1 d . . . . .
H57 H 0.1219 0.7667 0.5140 0.046 Uiso 1 1 calc R . . . .
C58 C 0.2191(3) 0.65857(16) 0.43027(18) 0.0284(8) Uani 1 1 d . . . . .
H58 H 0.1871 0.6588 0.4623 0.034 Uiso 1 1 calc R . . . .
C59 C 0.2882(3) 0.62779(17) 0.43581(19) 0.0316(9) Uani 1 1 d . . . . .
H59 H 0.3031 0.6080 0.4713 0.038 Uiso 1 1 calc R . . . .
C60 C 0.3352(3) 0.62672(17) 0.3882(2) 0.0321(9) Uani 1 1 d . . . . .
H60 H 0.3822 0.6062 0.3910 0.039 Uiso 1 1 calc R . . . .
C61 C 0.3111(2) 0.65681(16) 0.33592(18) 0.0267(8) Uani 1 1 d . . . . .
H61 H 0.3415 0.6562 0.3029 0.032 Uiso 1 1 calc R . . . .
C62 C 0.2421(2) 0.68746(14) 0.33350(16) 0.0186(6) Uani 1 1 d . . . . .
C63 C 0.2112(2) 0.72162(14) 0.27756(15) 0.0174(6) Uani 1 1 d . . . . .
C64 C 0.1838(2) 0.68215(14) 0.22550(16) 0.0182(6) Uani 1 1 d . . . . .
C65 C 0.1164(2) 0.64950(17) 0.22577(19) 0.0283(8) Uani 1 1 d . . . . .
H65 H 0.0845 0.6518 0.2578 0.034 Uiso 1 1 calc R . . . .
C66 C 0.0967(2) 0.61323(17) 0.1780(2) 0.0309(9) Uani 1 1 d . . . . .
H66 H 0.0512 0.5912 0.1773 0.037 Uiso 1 1 calc R . . . .
C67 C 0.1455(3) 0.61040(16) 0.13155(19) 0.0302(9) Uani 1 1 d . . . . .
H67 H 0.1343 0.5856 0.0996 0.036 Uiso 1 1 calc R . . . .
C68 C 0.2110(2) 0.64477(15) 0.13307(18) 0.0239(7) Uani 1 1 d . . . . .
H68 H 0.2434 0.6432 0.1013 0.029 Uiso 1 1 calc R . . . .
C69 C 0.0246(2) 0.84473(18) 0.20062(19) 0.0288(8) Uani 1 1 d . . . . .
C70 C -0.0629(3) 0.8505(2) 0.1817(3) 0.0530(14) Uani 1 1 d . . . . .
H70A H -0.0723 0.8480 0.1381 0.079 Uiso 1 1 calc GR . . . .
H70B H -0.0812 0.8857 0.1948 0.079 Uiso 1 1 calc GR . . . .
H70C H -0.0915 0.8215 0.1998 0.079 Uiso 1 1 calc GR . . . .
Cr1 Cr 0.31797(3) 0.73962(2) 0.18407(2) 0.01563(11) Uani 1 1 d . . . . .
Cr2 Cr 0.20547(3) 0.92060(2) 0.08336(3) 0.01952(11) Uani 1 1 d . . . . .
Cr3 Cr 0.29294(3) 0.91855(2) 0.33903(3) 0.01858(11) Uani 1 1 d . . . . .
Cr4 Cr 0.10918(3) 0.74819(2) 0.37056(3) 0.01883(11) Uani 1 1 d . . . . .
Dy1 Dy 0.18541(2) 0.83415(2) 0.23476(2) 0.01554(5) Uani 1 1 d . . . . .
N1 N 0.41552(18) 0.79104(13) 0.20060(14) 0.0207(6) Uani 1 1 d . . . . .
N2 N 0.33889(18) 0.73211(12) 0.09502(14) 0.0197(6) Uani 1 1 d . . . . .
N3 N 0.2960(2) 0.97279(13) 0.11670(14) 0.0245(6) Uani 1 1 d . . . . .
N4 N 0.2146(2) 0.94094(14) -0.00651(15) 0.0278(7) Uani 1 1 d . . . . .
N5 N 0.12324(18) 0.85997(13) 0.06008(14) 0.0221(6) Uani 1 1 d . . . . .
N6 N 0.21746(19) 0.98179(12) 0.30887(14) 0.0216(6) Uani 1 1 d . . . . .
N7 N 0.27185(19) 0.92369(13) 0.42820(14) 0.0236(6) Uani 1 1 d . . . . .
N8 N 0.38553(18) 0.86329(13) 0.36013(14) 0.0220(6) Uani 1 1 d . . . . .
N9 N 0.04105(18) 0.81827(13) 0.36225(14) 0.0224(6) Uani 1 1 d . . . . .
N10 N 0.0620(2) 0.72336(14) 0.44982(15) 0.0287(7) Uani 1 1 d . . . . .
N11 N 0.19604(19) 0.68848(12) 0.37974(14) 0.0209(6) Uani 1 1 d . . . . .
N12 N 0.22963(17) 0.68047(12) 0.17902(14) 0.0186(6) Uani 1 1 d . . . . .
O1 O 0.39882(15) 0.68558(11) 0.21405(12) 0.0235(5) Uani 1 1 d . . . . .
O2 O 0.5229(2) 0.67393(15) 0.2563(2) 0.0541(10) Uani 1 1 d . . . . .
O3 O 0.24443(14) 0.79585(10) 0.15126(11) 0.0182(5) Uani 1 1 d . . . . .
O4 O 0.27717(15) 0.85961(10) 0.07924(11) 0.0197(5) Uani 1 1 d . . . . .
O5 O 0.12701(17) 0.98185(11) 0.07312(13) 0.0291(6) Uani 1 1 d . . . . .
O6 O 0.07198(19) 1.04503(12) 0.00892(15) 0.0385(8) Uani 1 1 d . . . . .
O7 O 0.19466(14) 0.91324(10) 0.17059(11) 0.0184(5) Uani 1 1 d . . . . .
O8 O 0.28672(14) 0.90430(10) 0.25212(11) 0.0179(5) Uani 1 1 d . . . . .
O9 O 0.06438(17) 0.80606(12) 0.17836(13) 0.0299(6) Uani 1 1 d . . . . .
O10 O 0.05885(16) 0.87778(12) 0.23964(13) 0.0290(6) Uani 1 1 d . . . . .
O11 O 0.38355(17) 0.97002(12) 0.34662(13) 0.0299(6) Uani 1 1 d . . . . .
O12 O 0.5163(2) 0.97659(18) 0.3587(2) 0.0728(14) Uani 1 1 d . . . . .
O13 O 0.20691(14) 0.86538(10) 0.33771(11) 0.0194(5) Uani 1 1 d . . . . .
O14 O 0.18401(15) 0.79968(10) 0.41097(11) 0.0210(5) Uani 1 1 d . . . . .
O15 O 0.02270(16) 0.69805(12) 0.33660(13) 0.0283(6) Uani 1 1 d . . . . .
O16 O -0.0643(2) 0.63344(16) 0.35915(18) 0.0521(9) Uani 1 1 d . . . . .
O17 O 0.14813(14) 0.75575(10) 0.29097(11) 0.0174(5) Uani 1 1 d . . . . .
O18 O 0.27292(13) 0.75614(9) 0.25971(10) 0.0161(4) Uani 1 1 d . . . . .
N13 N 0.2390(3) 1.0850(2) 0.5255(2) 0.0542(11) Uani 1 1 d . . . . .
O19 O 0.2181(3) 1.07808(18) 0.47255(19) 0.0714(12) Uani 1 1 d . . . . .
O20 O 0.3020(4) 1.1060(3) 0.5423(3) 0.1226(19) Uani 1 1 d . . . . .
O21 O 0.1936(3) 1.0715(2) 0.5628(2) 0.0865(14) Uani 1 1 d . . . . .
OW4 O 0.44097(10) 0.85522(7) 0.54128(9) 0.0783(14) Uani 1 1 d . . . . .
OW6 O 0.28859(9) 0.74728(6) 0.60567(7) 0.0773(14) Uani 1 1 d G . . . .
OW9 O 0.04598(12) 1.01654(7) 0.79242(9) 0.0695(12) Uani 1 1 d G . . . .
OW11 O 0.04314(8) 0.88806(7) 0.61106(7) 0.0719(12) Uani 1 1 d G . . . .
OW13 O -0.04317(11) 0.96365(9) 0.53270(9) 0.0760(13) Uani 1 1 d G . . . .
OW17 O 0.32377(11) 0.77928(7) 0.49254(7) 0.0626(11) Uani 1 1 d G . . . .
OW10 O 0.23272(11) 1.02371(6) 0.67714(9) 0.0905(16) Uani 1 1 d G . . . .
OW3 O 0.21947(12) 0.79824(8) 0.85796(6) 0.1013(19) Uani 1 1 d G . . . .
OW5 O 0.57471(16) 0.66258(11) 0.37924(11) 0.0937(17) Uani 1 1 d G . . . .
OW16 O 0.12048(9) 0.94879(6) 0.71159(7) 0.0842(15) Uani 1 1 d G . . . .
OW1 O 0.21751(14) 0.68242(8) 0.84703(8) 0.0996(18) Uani 1 1 d G . . . .
OW8 O 0.44660(8) 0.78847(7) 0.65154(8) 0.0712(12) Uani 1 1 d G . . . .
OW7 O 0.15565(8) 0.80526(6) 0.64075(6) 0.0931(16) Uani 1 1 d G . . . .
OW19 O 0.09248(17) 0.51136(6) 0.67308(14) 0.084(3) Uani 0.540(4) 1 d G . P A 1
OW15 O 0.00955(12) 0.94184(9) 0.88323(8) 0.0673(12) Uani 1 1 d G . . . .
OW2 O 0.25553(14) 0.62019(6) 0.74907(10) 0.0967(18) Uani 1 1 d G . . . .
O24A O 0.1733(6) 0.5871(6) 0.5380(5) 0.0702(10) Uani 0.540(4) 1 d D . P A 1
O23B O 0.0664(6) 0.4932(4) 0.5427(4) 0.0702(10) Uani 0.460(4) 1 d D . P A 2
N14A N 0.1976(6) 0.6079(5) 0.5868(4) 0.0702(10) Uani 0.540(4) 1 d . . P A 1
O22A O 0.2585(5) 0.6402(4) 0.5790(4) 0.0702(10) Uani 0.540(4) 1 d D . P A 1
O23A O 0.1760(5) 0.6015(4) 0.6359(4) 0.0702(10) Uani 0.540(4) 1 d D . P A 1
O22B O 0.1152(6) 0.5614(4) 0.6192(4) 0.0702(10) Uani 0.460(4) 1 d D . P A 2
N14B N 0.0944(7) 0.5443(5) 0.5605(5) 0.0702(10) Uani 0.460(4) 1 d . . P A 2
O24B O 0.1478(7) 0.5821(6) 0.5384(6) 0.0702(10) Uani 0.460(4) 1 d D . P A 2
OW20 O 0.2372 0.6332 0.6256 0.105(5) Uani 0.460(4) 1 d . . P A 2
OW12 O 0.3890(3) 0.8657(2) 0.7354(2) 0.0808(14) Uani 1 1 d . . . . .
OW18 O 0.2215(4) 0.8571(3) 0.7488(2) 0.0960(17) Uani 1 1 d . . . . .
OW21 O 0.3775(4) 0.9746(3) 0.7044(4) 0.127(3) Uani 1 1 d . . . . .
OW14 O 0.4698(4) 1.0532(3) 0.4906(3) 0.121(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.382(6) . ?
C1 N1 1.338(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(6) . ?
C5 C6 1.499(6) . ?
C5 N1 1.349(5) . ?
C6 O1 1.289(5) . ?
C6 O2 1.214(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(6) . ?
C7 N2 1.347(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(5) . ?
C11 C12 1.530(5) . ?
C11 N2 1.351(5) . ?
C12 C13 1.532(5) . ?
C12 O3 1.423(4) . ?
C12 O4 1.379(4) . ?
C13 C14 1.373(5) . ?
C13 N5 1.344(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9300 . ?
C17 N5 1.341(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(6) . ?
C18 N3 1.346(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 C23 1.530(5) . ?
C22 N3 1.342(5) . ?
C23 C24 1.531(5) . ?
C23 Dy1 2.892(3) . ?
C23 O7 1.399(4) . ?
C23 O8 1.415(4) . ?
C24 C25 1.381(5) . ?
C24 N6 1.345(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(6) . ?
C28 H28 0.9300 . ?
C28 N6 1.351(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(6) . ?
C29 N4 1.332(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(6) . ?
C33 C34 1.499(6) . ?
C33 N4 1.343(5) . ?
C34 O5 1.297(5) . ?
C34 O6 1.223(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(6) . ?
C35 N7 1.353(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(5) . ?
C39 C40 1.529(5) . ?
C39 N7 1.346(5) . ?
C40 C41 1.531(5) . ?
C40 O13 1.419(4) . ?
C40 O14 1.384(4) . ?
C41 C42 1.380(5) . ?
C41 N9 1.348(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.386(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(6) . ?
C45 H45 0.9300 . ?
C45 N9 1.352(5) . ?
C46 C47 1.503(7) . ?
C46 O11 1.283(5) . ?
C46 O12 1.223(5) . ?
C47 C48 1.383(6) . ?
C47 N8 1.349(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.367(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.373(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.387(5) . ?
C51 H51 0.9300 . ?
C51 N8 1.342(5) . ?
C52 C53 1.492(7) . ?
C52 O15 1.297(5) . ?
C52 O16 1.219(5) . ?
C53 C54 1.389(6) . ?
C53 N10 1.350(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.377(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.371(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.397(7) . ?
C57 H57 0.9300 . ?
C57 N10 1.329(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.374(6) . ?
C58 N11 1.353(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.376(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.389(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.373(5) . ?
C62 C63 1.532(5) . ?
C62 N11 1.341(4) . ?
C63 C64 1.529(5) . ?
C63 Dy1 2.897(3) . ?
C63 O17 1.398(4) . ?
C63 O18 1.416(4) . ?
C64 C65 1.380(5) . ?
C64 N12 1.344(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.386(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.377(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.377(5) . ?
C68 H68 0.9300 . ?
C68 N12 1.344(5) . ?
C69 C70 1.495(6) . ?
C69 Dy1 2.743(4) . ?
C69 O9 1.276(5) . ?
C69 O10 1.269(5) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
Cr1 Dy1 3.4534(5) . ?
Cr1 N1 2.060(3) . ?
Cr1 N2 2.039(3) . ?
Cr1 N12 2.055(3) . ?
Cr1 O1 1.951(3) . ?
Cr1 O3 1.928(2) . ?
Cr1 O18 1.942(2) . ?
Cr2 N3 2.055(3) . ?
Cr2 N4 2.064(3) . ?
Cr2 N5 2.044(3) . ?
Cr2 O4 1.911(2) . ?
Cr2 O5 1.980(3) . ?
Cr2 O7 1.960(2) . ?
Cr3 Dy1 3.4479(6) . ?
Cr3 N6 2.053(3) . ?
Cr3 N7 2.038(3) . ?
Cr3 N8 2.067(3) . ?
Cr3 O8 1.942(2) . ?
Cr3 O11 1.960(3) . ?
Cr3 O13 1.932(2) . ?
Cr4 N9 2.042(3) . ?
Cr4 N10 2.080(3) . ?
Cr4 N11 2.047(3) . ?
Cr4 O14 1.923(3) . ?
Cr4 O15 1.980(3) . ?
Cr4 O17 1.944(2) . ?
Dy1 O3 2.367(2) . ?
Dy1 O7 2.393(2) . ?
Dy1 O8 2.405(2) . ?
Dy1 O9 2.374(3) . ?
Dy1 O10 2.385(3) . ?
Dy1 O13 2.387(2) . ?
Dy1 O17 2.382(2) . ?
Dy1 O18 2.420(2) . ?
N13 O19 1.198(6) . ?
N13 O20 1.198(7) . ?
N13 O21 1.221(6) . ?
O24A N14A 1.221(11) . ?
O23B N14B 1.364(11) . ?
N14A O22A 1.311(10) . ?
N14A O23A 1.187(9) . ?
O22B N14B 1.373(11) . ?
N14B O24B 1.402(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 119.3 . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 124.0(4) . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 114.2(3) . . ?
O1 C6 C5 114.2(3) . . ?
O2 C6 C5 121.3(4) . . ?
O2 C6 O1 124.5(4) . . ?
C8 C7 H7 119.0 . . ?
N2 C7 H7 119.0 . . ?
N2 C7 C8 121.9(4) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 122.6(3) . . ?
N2 C11 C10 121.1(3) . . ?
N2 C11 C12 116.2(3) . . ?
C11 C12 C13 112.2(3) . . ?
O3 C12 C11 109.1(3) . . ?
O3 C12 C13 106.5(3) . . ?
O4 C12 C11 107.2(3) . . ?
O4 C12 C13 110.1(3) . . ?
O4 C12 O3 111.7(3) . . ?
C14 C13 C12 125.6(3) . . ?
N5 C13 C12 112.4(3) . . ?
N5 C13 C14 121.9(3) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(4) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.1 . . ?
N5 C17 C16 121.8(4) . . ?
N5 C17 H17 119.1 . . ?
C19 C18 H18 119.0 . . ?
N3 C18 H18 119.0 . . ?
N3 C18 C19 122.0(4) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(4) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 122.3(3) . . ?
N3 C22 C21 121.7(3) . . ?
N3 C22 C23 115.9(3) . . ?
C22 C23 C24 109.0(3) . . ?
C22 C23 Dy1 145.2(2) . . ?
C24 C23 Dy1 105.9(2) . . ?
O7 C23 C22 110.3(3) . . ?
O7 C23 C24 110.1(3) . . ?
O7 C23 Dy1 55.39(15) . . ?
O7 C23 O8 107.0(3) . . ?
O8 C23 C22 111.3(3) . . ?
O8 C23 C24 109.1(3) . . ?
O8 C23 Dy1 55.96(15) . . ?
C25 C24 C23 122.3(3) . . ?
N6 C24 C23 115.5(3) . . ?
N6 C24 C25 122.2(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.3(4) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.1 . . ?
N6 C28 C27 121.8(4) . . ?
N6 C28 H28 119.1 . . ?
C30 C29 H29 118.6 . . ?
N4 C29 H29 118.6 . . ?
N4 C29 C30 122.7(4) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.1(5) . . ?
C31 C30 H30 120.9 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(5) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C34 124.1(4) . . ?
N4 C33 C32 121.9(4) . . ?
N4 C33 C34 114.0(3) . . ?
O5 C34 C33 115.1(3) . . ?
O6 C34 C33 121.3(4) . . ?
O6 C34 O5 123.6(4) . . ?
C36 C35 H35 119.0 . . ?
N7 C35 H35 119.0 . . ?
N7 C35 C36 122.0(4) . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(4) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 122.3(4) . . ?
N7 C39 C38 121.3(4) . . ?
N7 C39 C40 116.3(3) . . ?
C39 C40 C41 111.9(3) . . ?
O13 C40 C39 109.0(3) . . ?
O13 C40 C41 107.4(3) . . ?
O14 C40 C39 108.3(3) . . ?
O14 C40 C41 108.1(3) . . ?
O14 C40 O13 112.1(3) . . ?
C42 C41 C40 125.3(3) . . ?
N9 C41 C40 113.0(3) . . ?
N9 C41 C42 121.7(4) . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.7(4) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.1 . . ?
N9 C45 C44 121.8(4) . . ?
N9 C45 H45 119.1 . . ?
O11 C46 C47 115.0(4) . . ?
O12 C46 C47 119.8(5) . . ?
O12 C46 O11 125.2(5) . . ?
C48 C47 C46 124.2(4) . . ?
N8 C47 C46 114.0(4) . . ?
N8 C47 C48 121.7(4) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.9(4) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(4) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 119.0(4) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 119.3 . . ?
N8 C51 C50 121.5(4) . . ?
N8 C51 H51 119.3 . . ?
O15 C52 C53 114.3(4) . . ?
O16 C52 C53 121.1(4) . . ?
O16 C52 O15 124.6(5) . . ?
C54 C53 C52 122.8(5) . . ?
N10 C53 C52 114.9(3) . . ?
N10 C53 C54 122.3(5) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 C53 118.2(5) . . ?
C55 C54 H54 120.9 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.1(5) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.7(5) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 119.0 . . ?
N10 C57 C56 121.9(5) . . ?
N10 C57 H57 119.0 . . ?
C59 C58 H58 118.9 . . ?
N11 C58 H58 118.9 . . ?
N11 C58 C59 122.1(4) . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.1(4) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 H60 120.6 . . ?
C59 C60 C61 118.9(4) . . ?
C61 C60 H60 120.6 . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.3(4) . . ?
C62 C61 H61 120.4 . . ?
C61 C62 C63 122.6(3) . . ?
N11 C62 C61 122.0(3) . . ?
N11 C62 C63 115.4(3) . . ?
C62 C63 Dy1 142.8(2) . . ?
C64 C63 C62 108.8(3) . . ?
C64 C63 Dy1 108.4(2) . . ?
O17 C63 C62 110.5(3) . . ?
O17 C63 C64 110.4(3) . . ?
O17 C63 Dy1 54.78(15) . . ?
O17 C63 O18 107.6(3) . . ?
O18 C63 C62 110.1(3) . . ?
O18 C63 C64 109.4(3) . . ?
O18 C63 Dy1 56.39(15) . . ?
C65 C64 C63 122.6(3) . . ?
N12 C64 C63 116.1(3) . . ?
N12 C64 C65 121.3(3) . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.5(4) . . ?
C66 C65 H65 120.3 . . ?
C65 C66 H66 120.6 . . ?
C67 C66 C65 118.9(4) . . ?
C67 C66 H66 120.6 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.1(4) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 119.0 . . ?
N12 C68 C67 122.1(4) . . ?
N12 C68 H68 119.0 . . ?
C70 C69 Dy1 179.7(4) . . ?
O9 C69 C70 119.9(4) . . ?
O9 C69 Dy1 59.87(19) . . ?
O10 C69 C70 119.9(4) . . ?
O10 C69 Dy1 60.34(19) . . ?
O10 C69 O9 120.2(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N1 Cr1 Dy1 94.07(9) . . ?
N2 Cr1 Dy1 123.37(9) . . ?
N2 Cr1 N1 90.78(12) . . ?
N2 Cr1 N12 94.53(12) . . ?
N12 Cr1 Dy1 89.54(8) . . ?
N12 Cr1 N1 170.54(12) . . ?
O1 Cr1 Dy1 141.46(8) . . ?
O1 Cr1 N1 80.16(12) . . ?
O1 Cr1 N2 94.94(12) . . ?
O1 Cr1 N12 91.57(11) . . ?
O3 Cr1 Dy1 41.06(7) . . ?
O3 Cr1 N1 96.31(12) . . ?
O3 Cr1 N2 82.32(11) . . ?
O3 Cr1 N12 92.16(11) . . ?
O3 Cr1 O1 175.54(11) . . ?
O3 Cr1 O18 83.56(10) . . ?
O18 Cr1 Dy1 42.80(7) . . ?
O18 Cr1 N1 95.46(11) . . ?
O18 Cr1 N2 165.11(11) . . ?
O18 Cr1 N12 81.28(11) . . ?
O18 Cr1 O1 99.43(11) . . ?
N3 Cr2 N4 94.29(13) . . ?
N5 Cr2 N3 170.98(12) . . ?
N5 Cr2 N4 92.42(13) . . ?
O4 Cr2 N3 92.45(12) . . ?
O4 Cr2 N4 91.74(12) . . ?
O4 Cr2 N5 81.30(12) . . ?
O4 Cr2 O5 170.61(11) . . ?
O4 Cr2 O7 95.60(10) . . ?
O5 Cr2 N3 92.44(13) . . ?
O5 Cr2 N4 79.90(13) . . ?
O5 Cr2 N5 94.68(12) . . ?
O7 Cr2 N3 80.90(11) . . ?
O7 Cr2 N4 171.37(12) . . ?
O7 Cr2 N5 93.18(11) . . ?
O7 Cr2 O5 93.09(11) . . ?
N6 Cr3 Dy1 87.61(9) . . ?
N6 Cr3 N8 168.48(13) . . ?
N7 Cr3 Dy1 123.40(9) . . ?
N7 Cr3 N6 96.12(13) . . ?
N7 Cr3 N8 91.22(12) . . ?
N8 Cr3 Dy1 95.76(9) . . ?
O8 Cr3 Dy1 42.50(7) . . ?
O8 Cr3 N6 80.86(11) . . ?
O8 Cr3 N7 165.36(12) . . ?
O8 Cr3 N8 94.18(11) . . ?
O8 Cr3 O11 99.30(11) . . ?
O11 Cr3 Dy1 141.54(9) . . ?
O11 Cr3 N6 90.27(12) . . ?
O11 Cr3 N7 95.02(13) . . ?
O11 Cr3 N8 80.23(12) . . ?
O13 Cr3 Dy1 41.87(7) . . ?
O13 Cr3 N6 93.05(12) . . ?
O13 Cr3 N7 81.55(12) . . ?
O13 Cr3 N8 96.82(12) . . ?
O13 Cr3 O8 84.31(10) . . ?
O13 Cr3 O11 175.45(12) . . ?
N9 Cr4 N10 93.29(13) . . ?
N9 Cr4 N11 168.74(13) . . ?
N11 Cr4 N10 92.37(12) . . ?
O14 Cr4 N9 80.77(12) . . ?
O14 Cr4 N10 94.75(13) . . ?
O14 Cr4 N11 89.07(12) . . ?
O14 Cr4 O15 172.68(11) . . ?
O14 Cr4 O17 95.45(10) . . ?
O15 Cr4 N9 95.16(12) . . ?
O15 Cr4 N10 79.34(13) . . ?
O15 Cr4 N11 95.45(12) . . ?
O17 Cr4 N9 94.43(11) . . ?
O17 Cr4 N10 168.08(13) . . ?
O17 Cr4 N11 81.65(11) . . ?
O17 Cr4 O15 90.91(11) . . ?
C23 Dy1 C63 150.14(10) . . ?
C23 Dy1 Cr3 53.58(7) . . ?
C63 Dy1 Cr3 106.62(7) . . ?
C69 Dy1 C23 103.08(11) . . ?
C69 Dy1 C63 106.77(11) . . ?
C69 Dy1 Cr3 124.34(9) . . ?
O3 Dy1 C23 91.95(9) . . ?
O3 Dy1 C63 79.99(9) . . ?
O3 Dy1 C69 107.48(11) . . ?
O3 Dy1 Cr3 121.25(6) . . ?
O3 Dy1 O7 78.13(8) . . ?
O3 Dy1 O8 93.14(8) . . ?
O3 Dy1 O9 83.30(9) . . ?
O3 Dy1 O10 130.75(9) . . ?
O3 Dy1 O13 146.05(8) . . ?
O3 Dy1 O17 104.30(8) . . ?
O3 Dy1 O18 65.19(8) . . ?
O7 Dy1 C23 28.76(9) . . ?
O7 Dy1 C63 157.84(9) . . ?
O7 Dy1 C69 83.31(10) . . ?
O7 Dy1 Cr3 82.07(6) . . ?
O7 Dy1 O8 56.27(8) . . ?
O7 Dy1 O18 133.06(8) . . ?
O8 Dy1 C23 29.17(9) . . ?
O8 Dy1 C63 121.93(9) . . ?
O8 Dy1 C69 129.77(11) . . ?
O8 Dy1 Cr3 33.04(6) . . ?
O8 Dy1 O18 96.23(8) . . ?
O9 Dy1 C23 118.06(10) . . ?
O9 Dy1 C63 89.72(10) . . ?
O9 Dy1 C69 27.69(11) . . ?
O9 Dy1 Cr3 152.02(7) . . ?
O9 Dy1 O7 91.20(9) . . ?
O9 Dy1 O8 147.14(9) . . ?
O9 Dy1 O10 55.23(10) . . ?
O9 Dy1 O13 129.02(9) . . ?
O9 Dy1 O17 77.87(9) . . ?
O9 Dy1 O18 111.44(9) . . ?
O10 Dy1 C23 86.64(10) . . ?
O10 Dy1 C63 120.35(9) . . ?
O10 Dy1 C69 27.55(11) . . ?
O10 Dy1 Cr3 96.79(7) . . ?
O10 Dy1 O7 77.57(9) . . ?
O10 Dy1 O8 107.51(9) . . ?
O10 Dy1 O13 82.41(9) . . ?
O10 Dy1 O18 149.10(9) . . ?
O13 Dy1 C23 81.77(9) . . ?
O13 Dy1 C63 89.02(9) . . ?
O13 Dy1 C69 106.45(11) . . ?
O13 Dy1 Cr3 32.68(6) . . ?
O13 Dy1 O7 107.36(8) . . ?
O13 Dy1 O8 65.69(8) . . ?
O13 Dy1 O18 89.94(8) . . ?
O17 Dy1 C23 158.86(9) . . ?
O17 Dy1 C63 28.65(8) . . ?
O17 Dy1 C69 85.08(10) . . ?
O17 Dy1 Cr3 105.67(6) . . ?
O17 Dy1 O7 168.32(8) . . ?
O17 Dy1 O8 134.11(8) . . ?
O17 Dy1 O10 92.64(9) . . ?
O17 Dy1 O13 77.19(8) . . ?
O17 Dy1 O18 56.46(8) . . ?
O18 Dy1 C23 121.97(9) . . ?
O18 Dy1 C63 29.17(8) . . ?
O18 Dy1 C69 133.98(10) . . ?
O18 Dy1 Cr3 92.47(6) . . ?
C1 N1 C5 119.1(3) . . ?
C1 N1 Cr1 128.3(3) . . ?
C5 N1 Cr1 112.6(2) . . ?
C7 N2 C11 119.4(3) . . ?
C7 N2 Cr1 127.3(3) . . ?
C11 N2 Cr1 113.1(2) . . ?
C18 N3 Cr2 127.0(3) . . ?
C22 N3 C18 118.7(3) . . ?
C22 N3 Cr2 114.3(2) . . ?
C29 N4 C33 118.8(4) . . ?
C29 N4 Cr2 127.8(3) . . ?
C33 N4 Cr2 113.3(3) . . ?
C13 N5 Cr2 113.1(2) . . ?
C17 N5 C13 119.2(3) . . ?
C17 N5 Cr2 127.6(3) . . ?
C24 N6 C28 118.7(3) . . ?
C24 N6 Cr3 114.3(2) . . ?
C28 N6 Cr3 126.7(3) . . ?
C35 N7 Cr3 126.8(3) . . ?
C39 N7 C35 119.2(3) . . ?
C39 N7 Cr3 114.0(2) . . ?
C47 N8 Cr3 112.5(3) . . ?
C51 N8 C47 119.0(3) . . ?
C51 N8 Cr3 128.5(3) . . ?
C41 N9 C45 119.0(3) . . ?
C41 N9 Cr4 112.9(2) . . ?
C45 N9 Cr4 127.8(3) . . ?
C53 N10 Cr4 112.3(3) . . ?
C57 N10 C53 118.8(4) . . ?
C57 N10 Cr4 128.3(3) . . ?
C58 N11 Cr4 126.9(3) . . ?
C62 N11 C58 118.6(3) . . ?
C62 N11 Cr4 113.4(2) . . ?
C64 N12 C68 119.2(3) . . ?
C64 N12 Cr1 113.8(2) . . ?
C68 N12 Cr1 126.8(3) . . ?
C6 O1 Cr1 118.6(2) . . ?
C12 O3 Cr1 117.9(2) . . ?
C12 O3 Dy1 135.1(2) . . ?
Cr1 O3 Dy1 106.60(10) . . ?
C12 O4 Cr2 114.1(2) . . ?
C34 O5 Cr2 117.4(3) . . ?
C23 O7 Cr2 118.5(2) . . ?
C23 O7 Dy1 95.84(18) . . ?
Cr2 O7 Dy1 132.20(11) . . ?
C23 O8 Cr3 118.7(2) . . ?
C23 O8 Dy1 94.87(18) . . ?
Cr3 O8 Dy1 104.46(10) . . ?
C69 O9 Dy1 92.4(2) . . ?
C69 O10 Dy1 92.1(2) . . ?
C46 O11 Cr3 118.1(3) . . ?
C40 O13 Cr3 118.9(2) . . ?
C40 O13 Dy1 135.6(2) . . ?
Cr3 O13 Dy1 105.45(10) . . ?
C40 O14 Cr4 114.3(2) . . ?
C52 O15 Cr4 118.2(3) . . ?
C63 O17 Cr4 117.8(2) . . ?
C63 O17 Dy1 96.57(18) . . ?
Cr4 O17 Dy1 132.48(12) . . ?
C63 O18 Cr1 118.5(2) . . ?
C63 O18 Dy1 94.44(17) . . ?
Cr1 O18 Dy1 104.16(10) . . ?
O19 N13 O20 121.7(6) . . ?
O19 N13 O21 118.6(6) . . ?
O20 N13 O21 119.7(6) . . ?
O24A N14A O22A 109.0(9) . . ?
O23A N14A O24A 130.3(11) . . ?
O23A N14A O22A 120.7(10) . . ?
O23B N14B O22B 126.3(10) . . ?
O23B N14B O24B 134.7(11) . . ?
O22B N14B O24B 91.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C1 N1 C5 -0.2(6) . . . . ?
C2 C1 N1 Cr1 -178.9(3) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C3 C4 C5 N1 0.4(7) . . . . ?
C4 C5 C6 O1 -175.7(4) . . . . ?
C4 C5 C6 O2 3.3(7) . . . . ?
C4 C5 N1 C1 0.1(6) . . . . ?
C4 C5 N1 Cr1 179.0(3) . . . . ?
C5 C6 O1 Cr1 -5.9(4) . . . . ?
C6 C5 N1 C1 179.7(3) . . . . ?
C6 C5 N1 Cr1 -1.4(4) . . . . ?
C7 C8 C9 C10 1.4(7) . . . . ?
C8 C7 N2 C11 -1.0(6) . . . . ?
C8 C7 N2 Cr1 173.4(3) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 175.6(4) . . . . ?
C9 C10 C11 N2 -0.9(6) . . . . ?
C10 C11 C12 C13 52.3(5) . . . . ?
C10 C11 C12 O3 170.1(3) . . . . ?
C10 C11 C12 O4 -68.7(4) . . . . ?
C10 C11 N2 C7 1.7(5) . . . . ?
C10 C11 N2 Cr1 -173.5(3) . . . . ?
C11 C12 C13 C14 39.1(5) . . . . ?
C11 C12 C13 N5 -144.3(3) . . . . ?
C11 C12 O3 Cr1 10.7(3) . . . . ?
C11 C12 O3 Dy1 -177.5(2) . . . . ?
C11 C12 O4 Cr2 155.9(2) . . . . ?
C12 C11 N2 C7 -175.0(3) . . . . ?
C12 C11 N2 Cr1 9.8(4) . . . . ?
C12 C13 C14 C15 175.8(4) . . . . ?
C12 C13 N5 C17 -175.6(3) . . . . ?
C12 C13 N5 Cr2 5.9(4) . . . . ?
C13 C12 O3 Cr1 132.0(2) . . . . ?
C13 C12 O3 Dy1 -56.2(4) . . . . ?
C13 C12 O4 Cr2 33.6(3) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C13 N5 C17 1.1(5) . . . . ?
C14 C13 N5 Cr2 -177.4(3) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C16 C17 N5 0.2(7) . . . . ?
C16 C17 N5 C13 -1.0(6) . . . . ?
C16 C17 N5 Cr2 177.3(3) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C19 C18 N3 C22 0.3(7) . . . . ?
C19 C18 N3 Cr2 -177.3(4) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C23 -179.1(4) . . . . ?
C20 C21 C22 N3 0.1(6) . . . . ?
C21 C22 C23 C24 61.4(5) . . . . ?
C21 C22 C23 Dy1 -119.5(4) . . . . ?
C21 C22 C23 O7 -177.6(3) . . . . ?
C21 C22 C23 O8 -59.0(5) . . . . ?
C21 C22 N3 C18 -0.4(6) . . . . ?
C21 C22 N3 Cr2 177.5(3) . . . . ?
C22 C23 C24 C25 70.2(4) . . . . ?
C22 C23 C24 N6 -108.8(4) . . . . ?
C22 C23 O7 Cr2 -1.6(3) . . . . ?
C22 C23 O7 Dy1 143.9(2) . . . . ?
C22 C23 O8 Cr3 107.5(3) . . . . ?
C22 C23 O8 Dy1 -143.1(2) . . . . ?
C23 C22 N3 C18 178.9(4) . . . . ?
C23 C22 N3 Cr2 -3.2(4) . . . . ?
C23 C24 C25 C26 -178.0(4) . . . . ?
C23 C24 N6 C28 177.7(3) . . . . ?
C23 C24 N6 Cr3 -7.6(4) . . . . ?
C24 C23 O7 Cr2 118.7(3) . . . . ?
C24 C23 O7 Dy1 -95.8(2) . . . . ?
C24 C23 O8 Cr3 -12.8(3) . . . . ?
C24 C23 O8 Dy1 96.6(2) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C24 N6 C28 -1.4(5) . . . . ?
C25 C24 N6 Cr3 173.4(3) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
C26 C27 C28 N6 0.6(6) . . . . ?
C27 C28 N6 C24 0.6(6) . . . . ?
C27 C28 N6 Cr3 -173.4(3) . . . . ?
C29 C30 C31 C32 -0.5(9) . . . . ?
C30 C29 N4 C33 -0.2(7) . . . . ?
C30 C29 N4 Cr2 -176.5(4) . . . . ?
C30 C31 C32 C33 -0.3(8) . . . . ?
C31 C32 C33 C34 -177.9(4) . . . . ?
C31 C32 C33 N4 0.9(7) . . . . ?
C32 C33 C34 O5 -177.5(4) . . . . ?
C32 C33 C34 O6 1.8(6) . . . . ?
C32 C33 N4 C29 -0.6(6) . . . . ?
C32 C33 N4 Cr2 176.1(3) . . . . ?
C33 C34 O5 Cr2 -0.3(4) . . . . ?
C34 C33 N4 C29 178.3(4) . . . . ?
C34 C33 N4 Cr2 -5.0(4) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C35 N7 C39 -0.1(6) . . . . ?
C36 C35 N7 Cr3 179.6(3) . . . . ?
C36 C37 C38 C39 1.1(8) . . . . ?
C37 C38 C39 C40 175.3(4) . . . . ?
C37 C38 C39 N7 -2.4(7) . . . . ?
C38 C39 C40 C41 58.6(5) . . . . ?
C38 C39 C40 O13 177.2(4) . . . . ?
C38 C39 C40 O14 -60.5(5) . . . . ?
C38 C39 N7 C35 1.9(6) . . . . ?
C38 C39 N7 Cr3 -177.8(3) . . . . ?
C39 C40 C41 C42 34.0(5) . . . . ?
C39 C40 C41 N9 -148.3(3) . . . . ?
C39 C40 O13 Cr3 3.3(4) . . . . ?
C39 C40 O13 Dy1 -176.3(2) . . . . ?
C39 C40 O14 Cr4 158.0(2) . . . . ?
C40 C39 N7 C35 -175.9(3) . . . . ?
C40 C39 N7 Cr3 4.4(4) . . . . ?
C40 C41 C42 C43 176.5(4) . . . . ?
C40 C41 N9 C45 -175.2(3) . . . . ?
C40 C41 N9 Cr4 9.4(4) . . . . ?
C41 C40 O13 Cr3 124.8(3) . . . . ?
C41 C40 O13 Dy1 -54.9(4) . . . . ?
C41 C40 O14 Cr4 36.6(3) . . . . ?
C41 C42 C43 C44 -1.0(7) . . . . ?
C42 C41 N9 C45 2.5(5) . . . . ?
C42 C41 N9 Cr4 -172.8(3) . . . . ?
C42 C43 C44 C45 1.4(7) . . . . ?
C43 C44 C45 N9 0.2(7) . . . . ?
C44 C45 N9 C41 -2.1(6) . . . . ?
C44 C45 N9 Cr4 172.4(3) . . . . ?
C46 C47 C48 C49 179.6(5) . . . . ?
C46 C47 N8 C51 -179.4(4) . . . . ?
C46 C47 N8 Cr3 0.0(5) . . . . ?
C47 C46 O11 Cr3 -5.0(5) . . . . ?
C47 C48 C49 C50 0.6(8) . . . . ?
C48 C47 N8 C51 1.2(6) . . . . ?
C48 C47 N8 Cr3 -179.4(4) . . . . ?
C48 C49 C50 C51 -0.4(7) . . . . ?
C49 C50 C51 N8 0.6(6) . . . . ?
C50 C51 N8 C47 -1.0(6) . . . . ?
C50 C51 N8 Cr3 179.8(3) . . . . ?
C52 C53 C54 C55 179.6(5) . . . . ?
C52 C53 N10 C57 179.7(4) . . . . ?
C52 C53 N10 Cr4 -7.8(4) . . . . ?
C53 C52 O15 Cr4 6.2(5) . . . . ?
C53 C54 C55 C56 0.2(9) . . . . ?
C54 C53 N10 C57 -1.6(6) . . . . ?
C54 C53 N10 Cr4 171.0(4) . . . . ?
C54 C55 C56 C57 -0.7(9) . . . . ?
C55 C56 C57 N10 0.1(8) . . . . ?
C56 C57 N10 C53 1.0(6) . . . . ?
C56 C57 N10 Cr4 -170.2(4) . . . . ?
C58 C59 C60 C61 -0.1(7) . . . . ?
C59 C58 N11 C62 0.6(6) . . . . ?
C59 C58 N11 Cr4 -166.4(3) . . . . ?
C59 C60 C61 C62 1.1(6) . . . . ?
C60 C61 C62 C63 -179.8(4) . . . . ?
C60 C61 C62 N11 -1.3(6) . . . . ?
C61 C62 C63 C64 68.7(4) . . . . ?
C61 C62 C63 Dy1 -111.7(4) . . . . ?
C61 C62 C63 O17 -170.0(3) . . . . ?
C61 C62 C63 O18 -51.2(4) . . . . ?
C61 C62 N11 C58 0.4(6) . . . . ?
C61 C62 N11 Cr4 169.2(3) . . . . ?
C62 C63 C64 C65 69.9(4) . . . . ?
C62 C63 C64 N12 -109.5(3) . . . . ?
C62 C63 O17 Cr4 -5.1(3) . . . . ?
C62 C63 O17 Dy1 141.0(2) . . . . ?
C62 C63 O18 Cr1 110.5(3) . . . . ?
C62 C63 O18 Dy1 -140.8(2) . . . . ?
C63 C62 N11 C58 179.1(3) . . . . ?
C63 C62 N11 Cr4 -12.2(4) . . . . ?
C63 C64 C65 C66 -177.7(4) . . . . ?
C63 C64 N12 C68 176.9(3) . . . . ?
C63 C64 N12 Cr1 -7.8(4) . . . . ?
C64 C63 O17 Cr4 115.3(2) . . . . ?
C64 C63 O17 Dy1 -98.6(2) . . . . ?
C64 C63 O18 Cr1 -9.0(3) . . . . ?
C64 C63 O18 Dy1 99.7(2) . . . . ?
C64 C65 C66 C67 0.5(6) . . . . ?
C65 C64 N12 C68 -2.5(5) . . . . ?
C65 C64 N12 Cr1 172.7(3) . . . . ?
C65 C66 C67 C68 -1.9(7) . . . . ?
C66 C67 C68 N12 1.1(6) . . . . ?
C67 C68 N12 C64 1.1(6) . . . . ?
C67 C68 N12 Cr1 -173.4(3) . . . . ?
C70 C69 O9 Dy1 179.7(4) . . . . ?
C70 C69 O10 Dy1 -179.7(4) . . . . ?
Dy1 C23 C24 C25 -109.3(3) . . . . ?
Dy1 C23 C24 N6 71.7(3) . . . . ?
Dy1 C23 O7 Cr2 -145.5(2) . . . . ?
Dy1 C23 O8 Cr3 -109.42(19) . . . . ?
Dy1 C63 C64 C65 -109.8(3) . . . . ?
Dy1 C63 C64 N12 70.7(3) . . . . ?
Dy1 C63 O17 Cr4 -146.0(2) . . . . ?
Dy1 C63 O18 Cr1 -108.73(18) . . . . ?
N1 C1 C2 C3 -0.3(6) . . . . ?
N1 C5 C6 O1 4.6(5) . . . . ?
N1 C5 C6 O2 -176.3(4) . . . . ?
N2 C7 C8 C9 -0.5(6) . . . . ?
N2 C11 C12 C13 -131.0(3) . . . . ?
N2 C11 C12 O3 -13.2(4) . . . . ?
N2 C11 C12 O4 108.0(3) . . . . ?
N3 C18 C19 C20 0.1(8) . . . . ?
N3 C22 C23 C24 -117.9(3) . . . . ?
N3 C22 C23 Dy1 61.3(5) . . . . ?
N3 C22 C23 O7 3.1(4) . . . . ?
N3 C22 C23 O8 121.8(3) . . . . ?
N4 C29 C30 C31 0.8(8) . . . . ?
N4 C33 C34 O5 3.6(5) . . . . ?
N4 C33 C34 O6 -177.1(4) . . . . ?
N5 C13 C14 C15 -0.4(6) . . . . ?
N6 C24 C25 C26 1.0(6) . . . . ?
N7 C35 C36 C37 -1.2(7) . . . . ?
N7 C39 C40 C41 -123.6(3) . . . . ?
N7 C39 C40 O13 -5.0(4) . . . . ?
N7 C39 C40 O14 117.3(3) . . . . ?
N8 C47 C48 C49 -1.1(7) . . . . ?
N9 C41 C42 C43 -0.9(6) . . . . ?
N10 C53 C54 C55 1.0(8) . . . . ?
N11 C58 C59 C60 -0.8(7) . . . . ?
N11 C62 C63 C64 -109.9(3) . . . . ?
N11 C62 C63 Dy1 69.6(5) . . . . ?
N11 C62 C63 O17 11.4(4) . . . . ?
N11 C62 C63 O18 130.1(3) . . . . ?
N12 C64 C65 C66 1.7(6) . . . . ?
O2 C6 O1 Cr1 175.1(4) . . . . ?
O3 C12 C13 C14 -80.3(4) . . . . ?
O3 C12 C13 N5 96.3(3) . . . . ?
O3 C12 O4 Cr2 -84.5(3) . . . . ?
O4 C12 C13 C14 158.4(3) . . . . ?
O4 C12 C13 N5 -25.0(4) . . . . ?
O4 C12 O3 Cr1 -107.7(3) . . . . ?
O4 C12 O3 Dy1 64.1(4) . . . . ?
O6 C34 O5 Cr2 -179.6(3) . . . . ?
O7 C23 C24 C25 -50.9(5) . . . . ?
O7 C23 C24 N6 130.1(3) . . . . ?
O7 C23 O8 Cr3 -131.9(2) . . . . ?
O7 C23 O8 Dy1 -22.5(2) . . . . ?
O8 C23 C24 C25 -168.1(3) . . . . ?
O8 C23 C24 N6 12.9(4) . . . . ?
O8 C23 O7 Cr2 -122.8(2) . . . . ?
O8 C23 O7 Dy1 22.7(2) . . . . ?
O9 C69 O10 Dy1 1.5(4) . . . . ?
O10 C69 O9 Dy1 -1.5(4) . . . . ?
O11 C46 C47 C48 -177.4(5) . . . . ?
O11 C46 C47 N8 3.2(6) . . . . ?
O12 C46 C47 C48 2.0(8) . . . . ?
O12 C46 C47 N8 -177.3(5) . . . . ?
O12 C46 O11 Cr3 175.6(5) . . . . ?
O13 C40 C41 C42 -85.6(4) . . . . ?
O13 C40 C41 N9 92.1(4) . . . . ?
O13 C40 O14 Cr4 -81.7(3) . . . . ?
O14 C40 C41 C42 153.2(4) . . . . ?
O14 C40 C41 N9 -29.1(4) . . . . ?
O14 C40 O13 Cr3 -116.5(3) . . . . ?
O14 C40 O13 Dy1 63.8(4) . . . . ?
O15 C52 C53 C54 -177.2(4) . . . . ?
O15 C52 C53 N10 1.5(5) . . . . ?
O16 C52 C53 C54 2.5(7) . . . . ?
O16 C52 C53 N10 -178.8(4) . . . . ?
O16 C52 O15 Cr4 -173.5(4) . . . . ?
O17 C63 C64 C65 -51.5(4) . . . . ?
O17 C63 C64 N12 129.1(3) . . . . ?
O17 C63 O18 Cr1 -129.0(2) . . . . ?
O17 C63 O18 Dy1 -20.3(2) . . . . ?
O18 C63 C64 C65 -169.7(3) . . . . ?
O18 C63 C64 N12 10.8(4) . . . . ?
O18 C63 O17 Cr4 -125.3(2) . . . . ?
O18 C63 O17 Dy1 20.7(2) . . . . ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 1 0.0098 1.0000 -0.0001 0.9998 -0.0547 0.0105 -0.0033
-1 0 -1 0.0098 -1.0000 0.0001 -0.9998 0.0547 -0.0105 0.0033
-1 0 1 0.0336 -0.9999 -0.0001 1.0000 0.0092 -0.0353 -0.0351
1 0 -1 0.0336 0.9999 0.0001 -1.0000 -0.0092 0.0353 0.0351
-1 -3 0 0.1008 -1.0000 -2.9996 0.0002 0.0162 -0.0861 0.0434
1 3 0 0.1218 1.0000 2.9996 -0.0002 -0.0162 0.0861 -0.0434

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1440574'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_2                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      40.30 Check 
RESPONSE: The H atoms of the isolated water molecules were not included in the 
model but they were taken into account in the formula to get correct parameters 
in the CIF as formula weight, absorption coefficient, density ... 
;

# end Validation Reply Form

_audit_creation_date             2014-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H51 Cr4 N12 O18 Tb, 2(N O3), 20(H2 O)'
_chemical_formula_sum            'C70 H91 Cr4 N14 O44 Tb'
_chemical_formula_weight         2199.48
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.7168(3)
_cell_length_b                   24.1981(3)
_cell_length_c                   22.1270(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.6450(17)
_cell_angle_gamma                90
_cell_volume                     8907.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17498
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      75.9
_cell_measurement_theta_min      1.8

_exptl_absorpt_coefficient_mu    8.624
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;

_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66132
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         2.713
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0187739000
_diffrn_orient_matrix_UB_12      -0.0126874000
_diffrn_orient_matrix_UB_13      0.0681175000
_diffrn_orient_matrix_UB_21      -0.0201201000
_diffrn_orient_matrix_UB_22      -0.0613832000
_diffrn_orient_matrix_UB_23      -0.0121762000
_diffrn_orient_matrix_UB_31      0.0884540000
_diffrn_orient_matrix_UB_32      -0.0112634000
_diffrn_orient_matrix_UB_33      -0.0100190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?

_reflns_number_gt                12153
_reflns_number_total             16303

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
;
CrysAlisPro, version 1.171.37.31d (Agilent Technologies, 2012)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.37.31d (Agilent Technologies, 2012)
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_structure_solution    
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement  
; SHELXL2013 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2006)
;
_computing_publication_material  
; 
Olex2 (Dolomanov et al., 2009), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_refine_diff_density_max         1.406
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         16303
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.062
_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)+(0.1187P)²+37.8602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2262
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O22A-O23A = O23A-O24A = O24A-O22A = O22B-O23B = O23B-O24B = O24B-O22B
 2.19384 with sigma of 0.04
 N13-O19 \\sim N13-O20 \\sim N13-O21
 with sigma of 0.005
 N14A-O22A \\sim N14A-O23A \\sim N14A-O24A \\sim N14B-O23B \\sim N14B-O22B
\\sim N14B-O24B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N13 \\sim O19 \\sim O20 \\sim O21: within 3A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N14A) = Uanis(O22A) = Uanis(O23A) = Uanis(O24A) = Uanis(N14B) =
Uanis(O22B) = Uanis(O23B) = Uanis(O24B)
4. Others
 Sof(O23B)=Sof(O22B)=Sof(N14B)=Sof(O24B)=Sof(OW20)=1-FVAR(1)
 Sof(OW21)=Sof(O24A)=Sof(N14A)=Sof(O22A)=Sof(O23A)=FVAR(1)
 Fixed X: OW20(0.23718)
 Fixed Y: OW20(0.633181)
 Fixed Z: OW20(0.625641)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44), C45(H45),
  C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C65(H65), C66(H66), C67(H67),
  C68(H68)
5.b Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4209(5) 0.8451(3) 0.1906(3) 0.0413(17) Uani 1 1 d . . . . .
H1 H 0.3752 0.8641 0.1747 0.050 Uiso 1 1 calc R . . . .
C2 C 0.4920(6) 0.8735(4) 0.2035(4) 0.060(2) Uani 1 1 d . . . . .
H2 H 0.4944 0.9113 0.1960 0.072 Uiso 1 1 calc R . . . .
C3 C 0.5588(6) 0.8458(4) 0.2272(5) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.6070 0.8646 0.2364 0.080 Uiso 1 1 calc R . . . .
C4 C 0.5545(6) 0.7901(4) 0.2375(4) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.5998 0.7705 0.2530 0.070 Uiso 1 1 calc R . . . .
C5 C 0.4820(5) 0.7635(3) 0.2243(3) 0.0439(17) Uani 1 1 d . . . . .
C6 C 0.4697(5) 0.7027(4) 0.2336(4) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.3879(5) 0.6960(3) 0.0719(4) 0.0428(17) Uani 1 1 d . . . . .
H7 H 0.4204 0.6734 0.0980 0.051 Uiso 1 1 calc R . . . .
C8 C 0.3916(6) 0.6913(3) 0.0097(4) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.4272 0.6667 -0.0057 0.060 Uiso 1 1 calc R . . . .
C9 C 0.3414(6) 0.7236(4) -0.0289(4) 0.055(2) Uani 1 1 d . . . . .
H9 H 0.3410 0.7200 -0.0708 0.066 Uiso 1 1 calc R . . . .
C10 C 0.2913(5) 0.7619(4) -0.0040(4) 0.0486(19) Uani 1 1 d . . . . .
H10 H 0.2579 0.7846 -0.0294 0.058 Uiso 1 1 calc R . . . .
C11 C 0.2914(5) 0.7659(3) 0.0584(3) 0.0405(17) Uani 1 1 d . . . . .
C12 C 0.2435(5) 0.8086(3) 0.0884(3) 0.0361(15) Uani 1 1 d . . . . .
C13 C 0.1533(5) 0.8089(3) 0.0634(3) 0.0370(16) Uani 1 1 d . . . . .
C14 C 0.1087(5) 0.7622(3) 0.0468(4) 0.0468(19) Uani 1 1 d . . . . .
H14 H 0.1324 0.7274 0.0482 0.056 Uiso 1 1 calc R . . . .
C15 C 0.0278(6) 0.7687(4) 0.0282(4) 0.053(2) Uani 1 1 d . . . . .
H15 H -0.0040 0.7381 0.0170 0.064 Uiso 1 1 calc R . . . .
C16 C -0.0054(6) 0.8213(4) 0.0265(4) 0.053(2) Uani 1 1 d . . . . .
H16 H -0.0597 0.8265 0.0141 0.064 Uiso 1 1 calc R . . . .
C17 C 0.0434(5) 0.8655(4) 0.0435(4) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.0209 0.9007 0.0428 0.061 Uiso 1 1 calc R . . . .
C18 C 0.3453(6) 1.0006(4) 0.0843(4) 0.057(2) Uani 1 1 d . . . . .
H18 H 0.3380 0.9987 0.0422 0.069 Uiso 1 1 calc R . . . .
C19 C 0.4064(7) 1.0324(4) 0.1111(5) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.4396 1.0518 0.0874 0.083 Uiso 1 1 calc R . . . .
C20 C 0.4185(6) 1.0354(4) 0.1734(4) 0.063(3) Uani 1 1 d . . . . .
H20 H 0.4603 1.0565 0.1923 0.076 Uiso 1 1 calc R . . . .
C21 C 0.3674(6) 1.0066(3) 0.2071(4) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.3740 1.0081 0.2493 0.062 Uiso 1 1 calc R . . . .
C22 C 0.3065(5) 0.9757(3) 0.1779(3) 0.0425(18) Uani 1 1 d . . . . .
C23 C 0.2467(5) 0.9426(3) 0.2117(3) 0.0395(17) Uani 1 1 d . . . . .
C24 C 0.1999(5) 0.9835(3) 0.2488(3) 0.0424(18) Uani 1 1 d . . . . .
C25 C 0.1439(5) 1.0190(3) 0.2213(4) 0.049(2) Uani 1 1 d . . . . .
H25 H 0.1317 1.0187 0.1794 0.059 Uiso 1 1 calc R . . . .
C26 C 0.1055(6) 1.0554(3) 0.2575(4) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.0673 1.0800 0.2398 0.068 Uiso 1 1 calc R . . . .
C27 C 0.1240(6) 1.0552(3) 0.3194(4) 0.053(2) Uani 1 1 d . . . . .
H27 H 0.0995 1.0798 0.3441 0.064 Uiso 1 1 calc R . . . .
C28 C 0.1803(5) 1.0172(3) 0.3439(4) 0.0443(18) Uani 1 1 d . . . . .
H28 H 0.1926 1.0161 0.3858 0.053 Uiso 1 1 calc R . . . .
C29 C 0.2596(7) 0.9183(4) -0.0439(4) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.2908 0.8881 -0.0305 0.078 Uiso 1 1 calc R . . . .
C30 C 0.2650(8) 0.9370(5) -0.1027(5) 0.077(3) Uani 1 1 d . . . . .
H30 H 0.2981 0.9200 -0.1286 0.093 Uiso 1 1 calc R . . . .
C31 C 0.2175(9) 0.9832(5) -0.1207(5) 0.088(4) Uani 1 1 d . . . . .
H31 H 0.2185 0.9975 -0.1596 0.106 Uiso 1 1 calc R . . . .
C32 C 0.1700(8) 1.0072(4) -0.0816(5) 0.077(3) Uani 1 1 d . . . . .
H32 H 0.1394 1.0382 -0.0933 0.093 Uiso 1 1 calc R . . . .
C33 C 0.1679(6) 0.9846(3) -0.0241(4) 0.058(2) Uani 1 1 d . . . . .
C34 C 0.1151(6) 1.0062(3) 0.0230(4) 0.057(2) Uani 1 1 d . . . . .
C35 C 0.3120(6) 0.9557(3) 0.4712(4) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.3539 0.9779 0.4608 0.061 Uiso 1 1 calc R . . . .
C36 C 0.2934(6) 0.9568(4) 0.5295(4) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.3223 0.9787 0.5584 0.067 Uiso 1 1 calc R . . . .
C37 C 0.2296(7) 0.9240(4) 0.5453(4) 0.065(3) Uani 1 1 d . . . . .
H37 H 0.2156 0.9239 0.5849 0.079 Uiso 1 1 calc R . . . .
C38 C 0.1874(6) 0.8918(4) 0.5011(4) 0.058(2) Uani 1 1 d . . . . .
H38 H 0.1438 0.8706 0.5103 0.070 Uiso 1 1 calc R . . . .
C39 C 0.2117(5) 0.8919(3) 0.4428(3) 0.0424(17) Uani 1 1 d . . . . .
C40 C 0.1724(5) 0.8535(3) 0.3933(3) 0.0394(16) Uani 1 1 d . . . . .
C41 C 0.0819(5) 0.8636(3) 0.3810(3) 0.0420(17) Uani 1 1 d . . . . .
C42 C 0.0443(6) 0.9140(4) 0.3855(4) 0.053(2) Uani 1 1 d . . . . .
H42 H 0.0734 0.9452 0.3987 0.064 Uiso 1 1 calc R . . . .
C43 C -0.0383(6) 0.9171(4) 0.3698(5) 0.062(2) Uani 1 1 d . . . . .
H43 H -0.0652 0.9504 0.3729 0.074 Uiso 1 1 calc R . . . .
C44 C -0.0794(6) 0.8709(4) 0.3498(4) 0.056(2) Uani 1 1 d . . . . .
H44 H -0.1344 0.8725 0.3384 0.067 Uiso 1 1 calc R . . . .
C45 C -0.0392(5) 0.8224(4) 0.3467(4) 0.0478(19) Uani 1 1 d . . . . .
H45 H -0.0676 0.7912 0.3326 0.057 Uiso 1 1 calc R . . . .
C46 C 0.4559(6) 0.9491(4) 0.3552(5) 0.063(2) Uani 1 1 d . . . . .
C47 C 0.4595(5) 0.8868(4) 0.3651(4) 0.051(2) Uani 1 1 d . . . . .
C48 C 0.5285(6) 0.8582(5) 0.3804(5) 0.069(3) Uani 1 1 d . . . . .
H48 H 0.5776 0.8765 0.3850 0.083 Uiso 1 1 calc R . . . .
C49 C 0.5253(6) 0.8020(5) 0.3890(4) 0.065(3) Uani 1 1 d . . . . .
H49 H 0.5720 0.7815 0.3984 0.078 Uiso 1 1 calc R . . . .
C50 C 0.4502(6) 0.7766(4) 0.3833(4) 0.052(2) Uani 1 1 d . . . . .
H50 H 0.4456 0.7387 0.3893 0.063 Uiso 1 1 calc R . . . .
C51 C 0.3828(5) 0.8083(3) 0.3688(3) 0.0450(18) Uani 1 1 d . . . . .
H51 H 0.3327 0.7913 0.3652 0.054 Uiso 1 1 calc R . . . .
C52 C -0.0152(6) 0.6687(4) 0.3761(5) 0.058(2) Uani 1 1 d . . . . .
C53 C 0.0067(6) 0.6826(4) 0.4399(5) 0.059(2) Uani 1 1 d . . . . .
C54 C -0.0236(7) 0.6540(5) 0.4879(5) 0.077(3) Uani 1 1 d . . . . .
H54 H -0.0598 0.6251 0.4802 0.093 Uiso 1 1 calc R . . . .
C55 C 0.0006(9) 0.6692(6) 0.5450(6) 0.097(5) Uani 1 1 d . . . . .
H55 H -0.0195 0.6508 0.5772 0.116 Uiso 1 1 calc R . . . .
C56 C 0.0556(9) 0.7122(6) 0.5568(5) 0.084(4) Uani 1 1 d . . . . .
H56 H 0.0719 0.7232 0.5963 0.101 Uiso 1 1 calc R . . . .
C57 C 0.0849(7) 0.7379(4) 0.5079(4) 0.063(3) Uani 1 1 d . . . . .
H57 H 0.1218 0.7665 0.5151 0.076 Uiso 1 1 calc R . . . .
C58 C 0.2203(6) 0.6583(3) 0.4304(4) 0.0479(19) Uani 1 1 d . . . . .
H58 H 0.1881 0.6583 0.4623 0.058 Uiso 1 1 calc R . . . .
C59 C 0.2880(6) 0.6279(3) 0.4359(4) 0.050(2) Uani 1 1 d . . . . .
H59 H 0.3024 0.6081 0.4713 0.060 Uiso 1 1 calc R . . . .
C60 C 0.3356(6) 0.6263(3) 0.3889(4) 0.051(2) Uani 1 1 d . . . . .
H60 H 0.3826 0.6056 0.3918 0.062 Uiso 1 1 calc R . . . .
C61 C 0.3119(5) 0.6566(3) 0.3365(4) 0.0446(18) Uani 1 1 d . . . . .
H61 H 0.3427 0.6562 0.3037 0.054 Uiso 1 1 calc R . . . .
C62 C 0.2422(5) 0.6873(3) 0.3340(3) 0.0363(15) Uani 1 1 d . . . . .
C63 C 0.2116(4) 0.7214(3) 0.2779(3) 0.0313(14) Uani 1 1 d . . . . .
C64 C 0.1842(4) 0.6811(3) 0.2261(3) 0.0330(14) Uani 1 1 d . . . . .
C65 C 0.1177(5) 0.6480(3) 0.2276(4) 0.0462(18) Uani 1 1 d . . . . .
H65 H 0.0869 0.6495 0.2603 0.055 Uiso 1 1 calc R . . . .
C66 C 0.0972(5) 0.6127(3) 0.1799(4) 0.052(2) Uani 1 1 d . . . . .
H66 H 0.0516 0.5906 0.1796 0.062 Uiso 1 1 calc R . . . .
C67 C 0.1452(5) 0.6103(3) 0.1324(4) 0.0447(18) Uani 1 1 d . . . . .
H67 H 0.1337 0.5856 0.1005 0.054 Uiso 1 1 calc R . . . .
C68 C 0.2100(5) 0.6452(3) 0.1336(4) 0.0436(18) Uani 1 1 d . . . . .
H68 H 0.2420 0.6444 0.1015 0.052 Uiso 1 1 calc R . . . .
C69 C 0.0229(5) 0.8452(4) 0.2010(4) 0.055(2) Uani 1 1 d . . . . .
C70 C -0.0637(7) 0.8512(6) 0.1837(6) 0.092(4) Uani 1 1 d . . . . .
H70A H -0.0738 0.8519 0.1402 0.138 Uiso 1 1 calc GR . . . .
H70B H -0.0823 0.8850 0.2001 0.138 Uiso 1 1 calc GR . . . .
H70C H -0.0918 0.8205 0.1994 0.138 Uiso 1 1 calc GR . . . .
Cr1 Cr 0.31802(7) 0.73955(4) 0.18428(5) 0.0316(2) Uani 1 1 d . . . . .
Cr2 Cr 0.20419(8) 0.92046(5) 0.08423(5) 0.0397(3) Uani 1 1 d . . . . .
Cr3 Cr 0.29363(8) 0.91844(5) 0.33895(5) 0.0376(3) Uani 1 1 d . . . . .
Cr4 Cr 0.10934(7) 0.74790(5) 0.37134(5) 0.0371(3) Uani 1 1 d . . . . .
Tb1 Tb 0.18457(3) 0.83396(2) 0.23531(2) 0.03321(14) Uani 1 1 d . . . . .
N1 N 0.4167(4) 0.7907(2) 0.2006(3) 0.0376(13) Uani 1 1 d . . . . .
N2 N 0.3387(4) 0.7321(2) 0.0955(3) 0.0369(13) Uani 1 1 d . . . . .
N3 N 0.2957(4) 0.9723(3) 0.1166(3) 0.0449(15) Uani 1 1 d . . . . .
N4 N 0.2130(5) 0.9407(3) -0.0058(3) 0.0502(17) Uani 1 1 d . . . . .
N5 N 0.1218(4) 0.8600(3) 0.0610(3) 0.0416(15) Uani 1 1 d . . . . .
N6 N 0.2180(4) 0.9815(2) 0.3089(3) 0.0446(16) Uani 1 1 d . . . . .
N7 N 0.2726(4) 0.9240(3) 0.4277(3) 0.0438(15) Uani 1 1 d . . . . .
N8 N 0.3872(4) 0.8625(2) 0.3599(3) 0.0387(14) Uani 1 1 d . . . . .
N9 N 0.0404(4) 0.8178(3) 0.3632(3) 0.0416(14) Uani 1 1 d . . . . .
N10 N 0.0621(5) 0.7233(3) 0.4506(3) 0.0510(17) Uani 1 1 d . . . . .
N11 N 0.1966(4) 0.6891(2) 0.3803(3) 0.0385(13) Uani 1 1 d . . . . .
N12 N 0.2285(4) 0.6802(2) 0.1796(3) 0.0353(13) Uani 1 1 d . . . . .
O1 O 0.3988(3) 0.6853(2) 0.2142(2) 0.0403(12) Uani 1 1 d . . . . .
O2 O 0.5230(4) 0.6740(3) 0.2581(4) 0.074(2) Uani 1 1 d . . . . .
O3 O 0.2438(3) 0.79611(18) 0.1522(2) 0.0334(10) Uani 1 1 d . . . . .
O4 O 0.2766(3) 0.85953(19) 0.0797(2) 0.0398(11) Uani 1 1 d . . . . .
O5 O 0.1249(4) 0.9814(2) 0.0752(3) 0.0515(14) Uani 1 1 d . . . . .
O6 O 0.0689(4) 1.0448(2) 0.0119(3) 0.0648(19) Uani 1 1 d . . . . .
O7 O 0.1939(3) 0.91345(18) 0.1711(2) 0.0357(11) Uani 1 1 d . . . . .
O8 O 0.2871(3) 0.90441(18) 0.2520(2) 0.0356(10) Uani 1 1 d . . . . .
O9 O 0.0632(3) 0.8055(3) 0.1790(3) 0.0506(14) Uani 1 1 d . . . . .
O10 O 0.0573(3) 0.8789(2) 0.2410(3) 0.0499(13) Uani 1 1 d . . . . .
O11 O 0.3853(4) 0.9696(2) 0.3465(3) 0.0511(14) Uani 1 1 d . . . . .
O12 O 0.5189(5) 0.9747(4) 0.3569(5) 0.105(3) Uani 1 1 d . . . . .
O13 O 0.2071(3) 0.86509(19) 0.3382(2) 0.0356(10) Uani 1 1 d . . . . .
O14 O 0.1845(3) 0.7992(2) 0.4112(2) 0.0394(11) Uani 1 1 d . . . . .
O15 O 0.0227(3) 0.6979(2) 0.3378(3) 0.0488(13) Uani 1 1 d . . . . .
O16 O -0.0657(5) 0.6333(3) 0.3611(4) 0.083(2) Uani 1 1 d . . . . .
O17 O 0.1476(3) 0.75482(18) 0.2914(2) 0.0327(10) Uani 1 1 d . . . . .
O18 O 0.2729(3) 0.75591(17) 0.2601(2) 0.0304(10) Uani 1 1 d . . . . .
O19 O 0.2820(6) 0.5781(3) 0.0281(3) 0.090(2) Uani 1 1 d . . . . .
OW3 O -0.1776(5) 0.7214(4) -0.0055(4) 0.082(2) Uiso 1 1 d . . . . .
OW4 O 0.5448(6) 0.6106(4) 0.1098(4) 0.104(3) Uiso 1 1 d . . . . .
OW5 O -0.2129(6) 0.7531(4) 0.1066(5) 0.105(3) Uiso 1 1 d . . . . .
OW6 O -0.0453(6) 0.9824(4) 0.2100(5) 0.110(3) Uiso 1 1 d . . . . .
N13 N 0.2595(6) 0.5844(4) -0.0245(3) 0.085(2) Uani 1 1 d . . . . .
OW7 O -0.0616(6) 0.6442(4) 0.0432(4) 0.098(3) Uiso 1 1 d . . . . .
O21 O 0.3012(6) 0.5722(4) -0.0637(4) 0.103(2) Uani 1 1 d . . . . .
OW8 O 0.4568(6) 0.5367(4) 0.0322(4) 0.102(3) Uiso 1 1 d . . . . .
OW9 O -0.0530(6) 0.7120(4) 0.1531(4) 0.102(3) Uiso 1 1 d . . . . .
OW10 O -0.0107(6) 1.0577(4) 0.1180(4) 0.105(3) Uiso 1 1 d . . . . .
OW11 O 0.6559(7) 0.6946(5) 0.1420(5) 0.126(4) Uiso 1 1 d . . . . .
OW12 O 0.6104(7) 1.1341(5) 0.2634(5) 0.128(4) Uiso 1 1 d . . . . .
OW13 O 0.4691(6) 1.0544(5) 0.4925(5) 0.111(3) Uiso 1 1 d . . . . .
OW14 O 0.7152(8) 0.7021(6) 0.3570(6) 0.142(4) Uiso 1 1 d . . . . .
OW15 O 0.6206(7) 0.5507(5) 0.2130(5) 0.124(4) Uiso 1 1 d . . . . .
OW16 O 0.5799(9) 0.6620(6) 0.3805(6) 0.150(5) Uiso 1 1 d . . . . .
OW1 O 0.2194(9) 0.6827(6) -0.1544(7) 0.155(5) Uiso 1 1 d . . . . .
OW17 O 0.7380(8) 0.4755(6) 0.1769(6) 0.141(4) Uiso 1 1 d . . . . .
OW18 O 0.7533(9) 0.8809(6) 0.2473(7) 0.157(5) Uiso 1 1 d . . . . .
OW19 O 0.7208(8) 0.6425(6) 0.2498(6) 0.143(4) Uiso 1 1 d . . . . .
OW2 O 0.6220(10) 1.0259(7) 0.2953(7) 0.186(6) Uiso 1 1 d . . . . .
O20 O 0.1949(7) 0.6055(5) -0.0367(5) 0.126(3) Uani 1 1 d . . . . .
OW21 O 0.0960(13) 0.5130(9) 0.6750(10) 0.128(7) Uiso 0.539(7) 1 d . . P A 1
O24A O 0.1706(14) 0.5869(12) 0.5379(9) 0.103(2) Uani 0.539(7) 1 d D . P A 1
O23B O 0.0683(13) 0.4977(8) 0.5443(9) 0.103(2) Uani 0.461(7) 1 d D . P A 2
N14A N 0.1998(12) 0.6070(9) 0.5871(7) 0.103(2) Uani 0.539(7) 1 d . . P A 1
O22A O 0.2581(11) 0.6410(7) 0.5788(7) 0.103(2) Uani 0.539(7) 1 d D . P A 1
O23A O 0.1765(11) 0.6008(8) 0.6369(7) 0.103(2) Uani 0.539(7) 1 d D . P A 1
O22B O 0.1116(13) 0.5594(9) 0.6183(8) 0.103(2) Uani 0.461(7) 1 d D . P A 2
N14B N 0.0962(15) 0.5461(9) 0.5612(8) 0.103(2) Uani 0.461(7) 1 d . . P A 2
O24B O 0.1456(17) 0.5799(13) 0.5372(11) 0.103(2) Uani 0.461(7) 1 d D . P A 2
OW20 O 0.2372 0.6332 0.6256 0.126(8) Uiso 0.461(7) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.379(12) . ?
C1 N1 1.339(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(12) . ?
C5 C6 1.503(11) . ?
C5 N1 1.337(10) . ?
C6 O1 1.290(10) . ?
C6 O2 1.214(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(11) . ?
C7 N2 1.339(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(11) . ?
C11 C12 1.500(10) . ?
C11 N2 1.356(9) . ?
C12 C13 1.554(11) . ?
C12 O3 1.443(8) . ?
C12 O4 1.373(9) . ?
C13 C14 1.384(10) . ?
C13 N5 1.342(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(12) . ?
C17 H17 0.9300 . ?
C17 N5 1.336(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(13) . ?
C18 N3 1.336(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(11) . ?
C22 C23 1.532(11) . ?
C22 N3 1.353(10) . ?
C23 C24 1.546(11) . ?
C23 Tb1 2.893(7) . ?
C23 O7 1.388(8) . ?
C23 O8 1.408(8) . ?
C24 C25 1.367(11) . ?
C24 N6 1.337(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(11) . ?
C28 H28 0.9300 . ?
C28 N6 1.355(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(14) . ?
C29 N4 1.319(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.406(17) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(13) . ?
C33 C34 1.522(15) . ?
C33 N4 1.342(11) . ?
C34 O5 1.296(10) . ?
C34 O6 1.222(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.357(13) . ?
C35 N7 1.352(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.400(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(12) . ?
C39 C40 1.535(10) . ?
C39 N7 1.349(11) . ?
C40 C41 1.530(11) . ?
C40 O13 1.427(9) . ?
C40 O14 1.380(9) . ?
C41 C42 1.381(11) . ?
C41 N9 1.346(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.364(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.356(12) . ?
C45 H45 0.9300 . ?
C45 N9 1.350(11) . ?
C46 C47 1.522(14) . ?
C46 O11 1.278(12) . ?
C46 O12 1.220(12) . ?
C47 C48 1.359(13) . ?
C47 N8 1.339(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.375(16) . ?
C49 H49 0.9300 . ?
C49 C50 1.393(14) . ?
C50 H50 0.9300 . ?
C50 C51 1.373(12) . ?
C51 H51 0.9300 . ?
C51 N8 1.330(10) . ?
C52 C53 1.463(15) . ?
C52 O15 1.313(11) . ?
C52 O16 1.226(12) . ?
C53 C54 1.404(13) . ?
C53 N10 1.357(13) . ?
C54 H54 0.9300 . ?
C54 C55 1.339(19) . ?
C55 H55 0.9300 . ?
C55 C56 1.40(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.377(14) . ?
C57 H57 0.9300 . ?
C57 N10 1.336(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.346(12) . ?
C58 N11 1.362(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.371(12) . ?
C60 H60 0.9300 . ?
C60 C61 1.396(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.377(11) . ?
C62 C63 1.536(9) . ?
C62 N11 1.335(10) . ?
C63 C64 1.539(9) . ?
C63 Tb1 2.903(6) . ?
C63 O17 1.397(8) . ?
C63 O18 1.408(8) . ?
C64 C65 1.373(11) . ?
C64 N12 1.327(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.375(11) . ?
C66 H66 0.9300 . ?
C66 C67 1.385(12) . ?
C67 H67 0.9300 . ?
C67 C68 1.373(11) . ?
C68 H68 0.9300 . ?
C68 N12 1.337(9) . ?
C69 C70 1.468(14) . ?
C69 Tb1 2.748(9) . ?
C69 O9 1.294(11) . ?
C69 O10 1.298(11) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
Cr1 Tb1 3.4592(12) . ?
Cr1 N1 2.066(6) . ?
Cr1 N2 2.037(6) . ?
Cr1 N12 2.069(6) . ?
Cr1 O1 1.951(5) . ?
Cr1 O3 1.934(5) . ?
Cr1 O18 1.946(5) . ?
Cr2 N3 2.051(7) . ?
Cr2 N4 2.071(7) . ?
Cr2 N5 2.041(7) . ?
Cr2 O4 1.916(5) . ?
Cr2 O5 1.981(5) . ?
Cr2 O7 1.955(5) . ?
Cr3 Tb1 3.4553(12) . ?
Cr3 N6 2.050(6) . ?
Cr3 N7 2.032(7) . ?
Cr3 N8 2.086(7) . ?
Cr3 O8 1.946(5) . ?
Cr3 O11 1.964(6) . ?
Cr3 O13 1.938(5) . ?
Cr4 N9 2.045(6) . ?
Cr4 N10 2.080(7) . ?
Cr4 N11 2.034(6) . ?
Cr4 O14 1.919(5) . ?
Cr4 O15 1.975(6) . ?
Cr4 O17 1.947(5) . ?
Tb1 O3 2.358(5) . ?
Tb1 O7 2.405(4) . ?
Tb1 O8 2.420(5) . ?
Tb1 O9 2.377(6) . ?
Tb1 O10 2.404(5) . ?
Tb1 O13 2.393(5) . ?
Tb1 O17 2.396(4) . ?
Tb1 O18 2.426(4) . ?
O19 N13 1.199(6) . ?
N13 O21 1.201(6) . ?
N13 O20 1.201(6) . ?
O24A N14A 1.248(15) . ?
O23B N14B 1.302(15) . ?
N14A O22A 1.301(14) . ?
N14A O23A 1.214(14) . ?
O22B N14B 1.304(15) . ?
N14B O24B 1.310(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 119.5 . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.0(8) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(9) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(9) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(9) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 123.9(8) . . ?
N1 C5 C4 121.4(8) . . ?
N1 C5 C6 114.7(7) . . ?
O1 C6 C5 114.1(7) . . ?
O2 C6 C5 121.1(8) . . ?
O2 C6 O1 124.9(8) . . ?
C8 C7 H7 119.1 . . ?
N2 C7 H7 119.1 . . ?
N2 C7 C8 121.8(8) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(8) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(8) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(8) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 122.7(7) . . ?
N2 C11 C10 120.2(7) . . ?
N2 C11 C12 117.0(6) . . ?
C11 C12 C13 112.8(6) . . ?
O3 C12 C11 109.7(6) . . ?
O3 C12 C13 105.1(6) . . ?
O4 C12 C11 108.4(6) . . ?
O4 C12 C13 109.6(6) . . ?
O4 C12 O3 111.2(5) . . ?
C14 C13 C12 124.7(7) . . ?
N5 C13 C12 112.5(6) . . ?
N5 C13 C14 122.8(7) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(8) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(8) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(8) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 118.6 . . ?
N5 C17 C16 122.7(8) . . ?
N5 C17 H17 118.6 . . ?
C19 C18 H18 118.9 . . ?
N3 C18 H18 118.9 . . ?
N3 C18 C19 122.2(9) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(9) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.5(9) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(8) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 123.0(7) . . ?
N3 C22 C21 121.7(8) . . ?
N3 C22 C23 115.4(7) . . ?
C22 C23 C24 108.3(6) . . ?
C22 C23 Tb1 145.7(5) . . ?
C24 C23 Tb1 106.0(5) . . ?
O7 C23 C22 110.7(6) . . ?
O7 C23 C24 110.2(6) . . ?
O7 C23 Tb1 55.8(3) . . ?
O7 C23 O8 108.1(5) . . ?
O8 C23 C22 110.9(6) . . ?
O8 C23 C24 108.7(6) . . ?
O8 C23 Tb1 56.5(3) . . ?
C25 C24 C23 121.8(7) . . ?
N6 C24 C23 115.3(7) . . ?
N6 C24 C25 122.9(7) . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.5(8) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(8) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.0(8) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 H28 118.9 . . ?
N6 C28 C27 122.3(7) . . ?
N6 C28 H28 118.9 . . ?
C30 C29 H29 117.9 . . ?
N4 C29 H29 117.9 . . ?
N4 C29 C30 124.1(10) . . ?
C29 C30 H30 122.0 . . ?
C29 C30 C31 115.9(11) . . ?
C31 C30 H30 122.0 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(10) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(10) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 124.2(9) . . ?
N4 C33 C32 121.5(10) . . ?
N4 C33 C34 114.3(7) . . ?
O5 C34 C33 114.9(7) . . ?
O6 C34 C33 121.4(8) . . ?
O6 C34 O5 123.7(10) . . ?
C36 C35 H35 118.4 . . ?
N7 C35 H35 118.4 . . ?
N7 C35 C36 123.2(9) . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.5(8) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.3(9) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.6(9) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 C40 121.2(8) . . ?
N7 C39 C38 121.9(7) . . ?
N7 C39 C40 116.8(7) . . ?
C41 C40 C39 112.0(6) . . ?
O13 C40 C39 108.0(6) . . ?
O13 C40 C41 107.1(6) . . ?
O14 C40 C39 109.3(6) . . ?
O14 C40 C41 108.6(6) . . ?
O14 C40 O13 111.9(6) . . ?
C42 C41 C40 125.4(8) . . ?
N9 C41 C40 113.1(6) . . ?
N9 C41 C42 121.5(8) . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.5(9) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(8) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.3(9) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 118.7 . . ?
N9 C45 C44 122.5(8) . . ?
N9 C45 H45 118.7 . . ?
O11 C46 C47 115.5(8) . . ?
O12 C46 C47 118.4(10) . . ?
O12 C46 O11 126.0(10) . . ?
C48 C47 C46 124.2(9) . . ?
N8 C47 C46 113.5(8) . . ?
N8 C47 C48 122.2(9) . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(10) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 121.0 . . ?
C48 C49 C50 118.0(9) . . ?
C50 C49 H49 121.0 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.1(9) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 119.0 . . ?
N8 C51 C50 122.0(8) . . ?
N8 C51 H51 119.0 . . ?
O15 C52 C53 114.1(8) . . ?
O16 C52 C53 121.5(9) . . ?
O16 C52 O15 124.4(10) . . ?
C54 C53 C52 122.9(11) . . ?
N10 C53 C52 115.9(8) . . ?
N10 C53 C54 121.1(11) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.7(13) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(11) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 121.0 . . ?
C57 C56 C55 117.9(12) . . ?
C57 C56 H56 121.0 . . ?
C56 C57 H57 118.8 . . ?
N10 C57 C56 122.4(12) . . ?
N10 C57 H57 118.8 . . ?
C59 C58 H58 118.4 . . ?
C59 C58 N11 123.2(8) . . ?
N11 C58 H58 118.4 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(7) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.5(8) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.1(8) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 C63 122.3(7) . . ?
N11 C62 C61 122.1(7) . . ?
N11 C62 C63 115.6(6) . . ?
C62 C63 C64 108.2(5) . . ?
C62 C63 Tb1 142.7(4) . . ?
C64 C63 Tb1 109.0(4) . . ?
O17 C63 C62 109.9(5) . . ?
O17 C63 C64 110.3(6) . . ?
O17 C63 Tb1 55.1(3) . . ?
O17 C63 O18 108.1(5) . . ?
O18 C63 C62 110.6(6) . . ?
O18 C63 C64 109.7(5) . . ?
O18 C63 Tb1 56.4(3) . . ?
C65 C64 C63 122.3(7) . . ?
N12 C64 C63 116.2(6) . . ?
N12 C64 C65 121.5(7) . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.1(8) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 120.4 . . ?
C65 C66 C67 119.2(8) . . ?
C67 C66 H66 120.4 . . ?
C66 C67 H67 120.8 . . ?
C68 C67 C66 118.4(7) . . ?
C68 C67 H67 120.8 . . ?
C67 C68 H68 119.1 . . ?
N12 C68 C67 121.8(8) . . ?
N12 C68 H68 119.1 . . ?
C70 C69 Tb1 179.0(8) . . ?
O9 C69 C70 120.8(9) . . ?
O9 C69 Tb1 59.8(4) . . ?
O9 C69 O10 120.8(8) . . ?
O10 C69 C70 118.4(10) . . ?
O10 C69 Tb1 61.0(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N1 Cr1 Tb1 94.39(18) . . ?
N1 Cr1 N12 170.3(2) . . ?
N2 Cr1 Tb1 123.34(17) . . ?
N2 Cr1 N1 90.8(2) . . ?
N2 Cr1 N12 94.6(2) . . ?
N12 Cr1 Tb1 89.34(16) . . ?
O1 Cr1 Tb1 141.29(16) . . ?
O1 Cr1 N1 80.2(2) . . ?
O1 Cr1 N2 95.2(2) . . ?
O1 Cr1 N12 91.3(2) . . ?
O3 Cr1 Tb1 40.69(14) . . ?
O3 Cr1 N1 96.4(2) . . ?
O3 Cr1 N2 82.7(2) . . ?
O3 Cr1 N12 92.2(2) . . ?
O3 Cr1 O1 176.0(2) . . ?
O3 Cr1 O18 83.30(19) . . ?
O18 Cr1 Tb1 42.88(13) . . ?
O18 Cr1 N1 95.6(2) . . ?
O18 Cr1 N2 165.1(2) . . ?
O18 Cr1 N12 81.1(2) . . ?
O18 Cr1 O1 99.1(2) . . ?
N3 Cr2 N4 94.0(3) . . ?
N5 Cr2 N3 171.0(2) . . ?
N5 Cr2 N4 92.2(3) . . ?
O4 Cr2 N3 92.0(3) . . ?
O4 Cr2 N4 91.6(3) . . ?
O4 Cr2 N5 81.3(2) . . ?
O4 Cr2 O5 171.0(2) . . ?
O4 Cr2 O7 95.8(2) . . ?
O5 Cr2 N3 92.8(3) . . ?
O5 Cr2 N4 80.6(3) . . ?
O5 Cr2 N5 94.6(3) . . ?
O7 Cr2 N3 81.0(2) . . ?
O7 Cr2 N4 171.2(2) . . ?
O7 Cr2 N5 93.6(2) . . ?
O7 Cr2 O5 92.4(2) . . ?
N6 Cr3 Tb1 87.56(18) . . ?
N6 Cr3 N8 168.5(3) . . ?
N7 Cr3 Tb1 123.4(2) . . ?
N7 Cr3 N6 96.0(3) . . ?
N7 Cr3 N8 91.5(2) . . ?
N8 Cr3 Tb1 95.67(17) . . ?
O8 Cr3 Tb1 42.78(15) . . ?
O8 Cr3 N6 80.6(2) . . ?
O8 Cr3 N7 165.5(3) . . ?
O8 Cr3 N8 94.3(2) . . ?
O8 Cr3 O11 99.3(2) . . ?
O11 Cr3 Tb1 141.76(19) . . ?
O11 Cr3 N6 90.5(3) . . ?
O11 Cr3 N7 94.8(3) . . ?
O11 Cr3 N8 80.1(2) . . ?
O13 Cr3 Tb1 41.91(14) . . ?
O13 Cr3 N6 93.3(2) . . ?
O13 Cr3 N7 81.5(2) . . ?
O13 Cr3 N8 96.5(2) . . ?
O13 Cr3 O8 84.6(2) . . ?
O13 Cr3 O11 175.0(2) . . ?
N9 Cr4 N10 93.1(3) . . ?
N11 Cr4 N9 168.5(3) . . ?
N11 Cr4 N10 92.6(3) . . ?
O14 Cr4 N9 81.0(2) . . ?
O14 Cr4 N10 94.8(3) . . ?
O14 Cr4 N11 88.7(2) . . ?
O14 Cr4 O15 172.8(2) . . ?
O14 Cr4 O17 95.9(2) . . ?
O15 Cr4 N9 95.0(3) . . ?
O15 Cr4 N10 79.4(3) . . ?
O15 Cr4 N11 95.8(2) . . ?
O17 Cr4 N9 94.7(2) . . ?
O17 Cr4 N10 167.6(3) . . ?
O17 Cr4 N11 81.5(2) . . ?
O17 Cr4 O15 90.3(2) . . ?
C23 Tb1 C63 149.8(2) . . ?
C23 Tb1 Cr3 53.61(14) . . ?
C63 Tb1 Cr3 106.52(14) . . ?
C69 Tb1 C23 102.8(3) . . ?
C69 Tb1 C63 107.5(3) . . ?
C69 Tb1 Cr3 124.4(2) . . ?
O3 Tb1 C23 91.50(19) . . ?
O3 Tb1 C63 79.92(17) . . ?
O3 Tb1 C69 107.5(2) . . ?
O3 Tb1 Cr3 120.83(12) . . ?
O3 Tb1 O7 78.08(16) . . ?
O3 Tb1 O8 92.69(16) . . ?
O3 Tb1 O9 83.18(19) . . ?
O3 Tb1 O10 131.21(18) . . ?
O3 Tb1 O13 145.65(17) . . ?
O3 Tb1 O17 104.07(15) . . ?
O3 Tb1 O18 65.21(15) . . ?
O7 Tb1 C23 28.52(18) . . ?
O7 Tb1 C63 157.67(18) . . ?
O7 Tb1 C69 82.9(2) . . ?
O7 Tb1 Cr3 81.83(11) . . ?
O7 Tb1 O8 55.95(16) . . ?
O7 Tb1 O18 133.02(16) . . ?
O8 Tb1 C23 29.03(18) . . ?
O8 Tb1 C63 121.75(18) . . ?
O8 Tb1 C69 129.4(2) . . ?
O8 Tb1 Cr3 33.12(11) . . ?
O8 Tb1 O18 96.20(16) . . ?
O9 Tb1 C23 118.1(2) . . ?
O9 Tb1 C63 89.8(2) . . ?
O9 Tb1 C69 28.1(2) . . ?
O9 Tb1 Cr3 152.49(15) . . ?
O9 Tb1 O7 91.35(19) . . ?
O9 Tb1 O8 147.06(18) . . ?
O9 Tb1 O10 56.2(2) . . ?
O9 Tb1 O13 129.52(19) . . ?
O9 Tb1 O17 77.88(19) . . ?
O9 Tb1 O18 111.26(18) . . ?
O10 Tb1 C23 86.2(2) . . ?
O10 Tb1 C63 121.20(19) . . ?
O10 Tb1 C69 28.2(2) . . ?
O10 Tb1 Cr3 96.26(15) . . ?
O10 Tb1 O7 77.19(18) . . ?
O10 Tb1 O8 106.86(18) . . ?
O10 Tb1 O18 149.59(18) . . ?
O13 Tb1 C23 81.95(19) . . ?
O13 Tb1 C63 88.93(17) . . ?
O13 Tb1 C69 106.9(2) . . ?
O13 Tb1 Cr3 32.75(12) . . ?
O13 Tb1 O7 107.26(16) . . ?
O13 Tb1 O8 65.83(16) . . ?
O13 Tb1 O10 82.21(19) . . ?
O13 Tb1 O17 77.47(16) . . ?
O13 Tb1 O18 89.72(15) . . ?
O17 Tb1 C23 159.27(18) . . ?
O17 Tb1 C63 28.56(17) . . ?
O17 Tb1 C69 85.7(2) . . ?
O17 Tb1 Cr3 105.98(11) . . ?
O17 Tb1 O7 168.58(17) . . ?
O17 Tb1 O8 134.35(16) . . ?
O17 Tb1 O10 93.44(18) . . ?
O17 Tb1 O18 56.16(16) . . ?
O18 Tb1 C23 121.77(19) . . ?
O18 Tb1 C63 28.91(17) . . ?
O18 Tb1 C69 134.4(2) . . ?
O18 Tb1 Cr3 92.35(11) . . ?
C1 N1 Cr1 127.9(6) . . ?
C5 N1 C1 119.6(7) . . ?
C5 N1 Cr1 112.4(5) . . ?
C7 N2 C11 120.2(6) . . ?
C7 N2 Cr1 127.0(5) . . ?
C11 N2 Cr1 112.6(5) . . ?
C18 N3 C22 118.4(7) . . ?
C18 N3 Cr2 127.4(6) . . ?
C22 N3 Cr2 114.2(5) . . ?
C29 N4 C33 118.9(8) . . ?
C29 N4 Cr2 128.2(6) . . ?
C33 N4 Cr2 112.8(6) . . ?
C13 N5 Cr2 113.4(5) . . ?
C17 N5 C13 118.3(7) . . ?
C17 N5 Cr2 128.3(5) . . ?
C24 N6 C28 118.3(7) . . ?
C24 N6 Cr3 114.9(5) . . ?
C28 N6 Cr3 126.5(5) . . ?
C35 N7 Cr3 127.5(6) . . ?
C39 N7 C35 118.4(7) . . ?
C39 N7 Cr3 114.1(5) . . ?
C47 N8 Cr3 112.6(5) . . ?
C51 N8 C47 118.9(7) . . ?
C51 N8 Cr3 128.4(6) . . ?
C41 N9 C45 118.6(7) . . ?
C41 N9 Cr4 112.7(5) . . ?
C45 N9 Cr4 128.6(6) . . ?
C53 N10 Cr4 111.7(6) . . ?
C57 N10 C53 119.0(8) . . ?
C57 N10 Cr4 129.0(7) . . ?
C58 N11 Cr4 127.6(5) . . ?
C62 N11 C58 117.7(7) . . ?
C62 N11 Cr4 114.0(5) . . ?
C64 N12 C68 119.8(7) . . ?
C64 N12 Cr1 113.9(5) . . ?
C68 N12 Cr1 126.2(5) . . ?
C6 O1 Cr1 118.4(5) . . ?
C12 O3 Cr1 116.6(4) . . ?
C12 O3 Tb1 136.1(4) . . ?
Cr1 O3 Tb1 107.0(2) . . ?
C12 O4 Cr2 114.8(5) . . ?
C34 O5 Cr2 117.3(6) . . ?
C23 O7 Cr2 118.7(4) . . ?
C23 O7 Tb1 95.7(4) . . ?
Cr2 O7 Tb1 131.9(2) . . ?
C23 O8 Cr3 119.2(4) . . ?
C23 O8 Tb1 94.5(4) . . ?
Cr3 O8 Tb1 104.1(2) . . ?
C69 O9 Tb1 92.1(5) . . ?
C69 O10 Tb1 90.8(5) . . ?
C46 O11 Cr3 117.9(6) . . ?
C40 O13 Cr3 119.3(4) . . ?
C40 O13 Tb1 135.3(4) . . ?
Cr3 O13 Tb1 105.3(2) . . ?
C40 O14 Cr4 114.3(4) . . ?
C52 O15 Cr4 118.0(6) . . ?
C63 O17 Cr4 118.1(4) . . ?
C63 O17 Tb1 96.3(4) . . ?
Cr4 O17 Tb1 131.6(2) . . ?
C63 O18 Cr1 118.4(4) . . ?
C63 O18 Tb1 94.7(4) . . ?
Cr1 O18 Tb1 104.05(18) . . ?
O19 N13 O21 121.4(10) . . ?
O19 N13 O20 117.5(10) . . ?
O21 N13 O20 121.1(10) . . ?
O24A N14A O22A 111.0(16) . . ?
O23A N14A O24A 127.6(19) . . ?
O23A N14A O22A 121.3(18) . . ?
O23B N14B O22B 122.1(19) . . ?
O23B N14B O24B 132(2) . . ?
O22B N14B O24B 99.6(17) . . ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 -1 0.0165 -1.0012 -0.0019 -1.0010 -0.0870 0.0324 -0.0785
-1 0 1 0.0213 -1.0023 0.0001 1.0005 0.0493 0.0080 -0.0987
1 0 1 0.0125 1.0012 0.0019 1.0010 0.0870 -0.0324 0.0785
1 0 -1 0.0213 1.0023 -0.0001 -1.0005 -0.0493 -0.0080 0.0987
0 1 0 0.0611 0.0001 1.0006 0.0004 -0.0127 -0.0614 -0.0113
0 -1 0 0.0771 -0.0001 -1.0006 -0.0004 0.0127 0.0614 0.0113

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1440575'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_3                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      40.31 Check 
RESPONSE: The H atoms of the isolated water molecules were not included in the 
model but they were taken into account in the formula to get correct parameters 
in the CIF as formula weight, absorption coefficient, density ... 
;
# end Validation Reply Form

_audit_creation_date             2015-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H51 Cr4 Gd N12 O18, 2(N O3), 20(H2 O)'
_chemical_formula_sum            'C70 H91 Cr4 Gd N14 O44'
_chemical_formula_weight         2197.81
_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'
Gd Gd -8.8380 11.9157 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.81501(17)
_cell_length_b                   24.2384(2)
_cell_length_c                   22.06575(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.8109(9)
_cell_angle_gamma                90
_cell_volume                     8947.10(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    57262
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      74.4
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.494
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4484
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0327
1 0 1 0.0077
-1 0 2 0.0669
1 0 -2 0.0669
0 1 0 0.1607
0 -1 0 0.1577
1 5 -1 0.1440
-1 -5 1 0.1440

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04

_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            94437
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.489
_diffrn_reflns_theta_min         2.716
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -2.00   1.00    5.00    --  -41.82 125.00-180.00   94
  2  ω   -115.00 -14.00   1.00    5.00    --  -41.82 -57.00  60.00  101
  3  ω    -66.00  33.00   1.00    5.00    --  -41.82  37.00-150.00   99
  4  ω     40.00 141.00   1.00   20.00    --  112.00 -61.00   0.00  101
  5  ω     39.00 138.00   1.00   20.00    --  112.00 -45.00-150.00   99
  6  ω     36.00 145.00   1.00   20.00    --  112.00 -77.00 -60.00  109
  7  ω     39.00 138.00   1.00   20.00    --  112.00 -45.00   0.00   99
  8  ω    100.00 178.00   1.00   20.00    --  112.00 111.00 -90.00   78
  9  ω     59.00 178.00   1.00   20.00    --  112.00  15.00  60.00  119
 10  ω     40.00 141.00   1.00   20.00    --  112.00 -61.00-180.00  101
 11  ω     36.00 140.00   1.00   20.00    --  112.00 -30.00 150.00  104
 12  ω     83.00 178.00   1.00   20.00    --  112.00  61.00 150.00   95
 13  ω     36.00 145.00   1.00   20.00    --  112.00 -77.00-150.00  109
 14  ω   -116.00 -17.00   1.00    5.00    --  -41.82 -37.00-150.00   99
 15  ω   -115.00 -14.00   1.00    5.00    --  -41.82 -57.00 -30.00  101
 16  ω   -115.00 -14.00   1.00    5.00    --  -41.82 -57.00 150.00  101
 17  ω   -118.00 -27.00   1.00    5.00    --  -41.82 -77.00 -90.00   91
 18  ω      1.00  83.00   1.00    5.00    --   41.82 -99.00  30.00   82
 19  φ     30.00 300.00   1.00    0.50   0.00   0.00   0.00    --   270
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0864628000
_diffrn_orient_matrix_UB_12      -0.0058876000
_diffrn_orient_matrix_UB_13      -0.0299393000
_diffrn_orient_matrix_UB_21      -0.0250163000
_diffrn_orient_matrix_UB_22      -0.0253041000
_diffrn_orient_matrix_UB_23      0.0592566000
_diffrn_orient_matrix_UB_31      -0.0198303000
_diffrn_orient_matrix_UB_32      0.0579547000
_diffrn_orient_matrix_UB_33      0.0227263000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15526
_reflns_number_total             18265

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         18265
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+25.0040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N13B-O45B \\sim N13B-O43 \\sim N13B-O44B \\sim N13A-O43 \\sim N13A-O45A \\sim
N13A-O44A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(O45A) = Uanis(N13A) = Uanis(O45B) = Uanis(N13B) = Uanis(O44B) = Uanis(O43)
4. Rigid body (RIGU) restrains
 O43, O44B, O45B, N13B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O40, O41, O42, N14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O43, O44B, O45B, N13B, O44A, O45A, N13A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O44B(0.75) O45B(0.75) N13B(0.75) O44A(0.25) O45A(0.25) N13A(0.25)
 O33(0.75) O34(0.75) O38(0.75) O32(0.75)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C54(H54), C55(H55),
 C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C66(H66),
  C67(H67), C68(H68)
6.b Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.81617(2) 0.33444(2) 0.26568(2) 0.02071(7) Uani 1 1 d . . . . .
Cr1 Cr 0.88980(4) 0.24812(3) 0.12875(3) 0.02351(14) Uani 1 1 d . . . . .
Cr2 Cr 0.68274(4) 0.23959(2) 0.31640(3) 0.02042(13) Uani 1 1 d . . . . .
Cr3 Cr 0.70744(4) 0.41904(3) 0.16078(3) 0.02327(14) Uani 1 1 d . . . . .
Cr4 Cr 0.79362(4) 0.42103(3) 0.41690(3) 0.02480(14) Uani 1 1 d . . . . .
O1 O 0.97626(18) 0.19759(13) 0.16243(14) 0.0333(7) Uani 1 1 d . . . . .
O2 O 1.0632(2) 0.13326(17) 0.1396(2) 0.0562(10) Uani 1 1 d . . . . .
O3 O 0.81510(17) 0.29974(12) 0.08863(12) 0.0266(6) Uani 1 1 d . . . . .
O4 O 0.85199(16) 0.25507(11) 0.20895(12) 0.0222(5) Uani 1 1 d . . . . .
O5 O 0.72750(16) 0.25585(10) 0.24030(12) 0.0206(5) Uani 1 1 d . . . . .
O6 O 0.60218(17) 0.18541(12) 0.28630(13) 0.0285(6) Uani 1 1 d . . . . .
O7 O 0.4778(2) 0.17367(16) 0.2437(2) 0.0558(11) Uani 1 1 d . . . . .
O8 O 0.75583(16) 0.29596(11) 0.34933(12) 0.0229(6) Uani 1 1 d . . . . .
O9 O 0.61669(19) 0.47036(13) 0.15269(14) 0.0346(7) Uani 1 1 d . . . . .
O10 O 0.4845(3) 0.47722(19) 0.1404(3) 0.0755(15) Uani 1 1 d . . . . .
O11 O 0.79319(17) 0.36575(11) 0.16188(12) 0.0233(6) Uani 1 1 d . . . . .
O12 O 0.71303(17) 0.40528(10) 0.24792(12) 0.0226(5) Uani 1 1 d . . . . .
O13 O 0.80533(17) 0.41430(11) 0.32977(12) 0.0238(6) Uani 1 1 d . . . . .
O14 O 0.72244(17) 0.35997(11) 0.42077(12) 0.0256(6) Uani 1 1 d . . . . .
O15 O 0.8720(2) 0.48203(12) 0.42761(14) 0.0338(7) Uani 1 1 d . . . . .
O16 O 0.9274(2) 0.54476(13) 0.49226(16) 0.0425(8) Uani 1 1 d . . . . .
O17 O 0.93822(19) 0.30493(14) 0.32162(14) 0.0371(7) Uani 1 1 d . . . . .
O18 O 0.94366(19) 0.37922(13) 0.26140(15) 0.0354(7) Uani 1 1 d . . . . .
N1 N 0.9588(2) 0.31821(15) 0.13739(16) 0.0273(7) Uani 1 1 d . . . . .
N2 N 0.9365(2) 0.22361(16) 0.04920(17) 0.0335(8) Uani 1 1 d . . . . .
N3 N 0.8026(2) 0.18903(14) 0.11972(15) 0.0252(7) Uani 1 1 d . . . . .
N4 N 0.7712(2) 0.18055(13) 0.32118(15) 0.0229(7) Uani 1 1 d . . . . .
N5 N 0.5847(2) 0.29070(14) 0.29947(15) 0.0255(7) Uani 1 1 d . . . . .
N6 N 0.6620(2) 0.23249(13) 0.40573(15) 0.0242(7) Uani 1 1 d . . . . .
N7 N 0.7829(2) 0.48204(14) 0.19114(16) 0.0274(7) Uani 1 1 d . . . . .
N8 N 0.7287(2) 0.42402(14) 0.07121(15) 0.0274(7) Uani 1 1 d . . . . .
N9 N 0.6151(2) 0.36383(15) 0.13985(15) 0.0271(7) Uani 1 1 d . . . . .
N10 N 0.8761(2) 0.36043(15) 0.44008(15) 0.0275(7) Uani 1 1 d . . . . .
N11 N 0.7840(2) 0.44106(15) 0.50698(16) 0.0313(8) Uani 1 1 d . . . . .
N12 N 0.7034(2) 0.47325(15) 0.38356(16) 0.0293(8) Uani 1 1 d . . . . .
C1 C 1.0135(3) 0.1689(2) 0.1247(2) 0.0388(11) Uani 1 1 d . . . . .
C2 C 0.9911(3) 0.1823(2) 0.0594(2) 0.0374(10) Uani 1 1 d . . . . .
C3 C 1.0215(4) 0.1548(3) 0.0125(3) 0.0547(15) Uani 1 1 d . . . . .
H3 H 1.0579 0.1262 0.0204 0.066 Uiso 1 1 calc R . . . .
C4 C 0.9972(4) 0.1703(3) -0.0464(3) 0.0660(19) Uani 1 1 d . . . . .
H4 H 1.0173 0.1523 -0.0787 0.079 Uiso 1 1 calc R . . . .
C5 C 0.9432(4) 0.2124(3) -0.0574(3) 0.0576(16) Uani 1 1 d . . . . .
H5 H 0.9268 0.2235 -0.0970 0.069 Uiso 1 1 calc R . . . .
C6 C 0.9132(3) 0.2384(2) -0.0080(2) 0.0440(12) Uani 1 1 d . . . . .
H6 H 0.8761 0.2668 -0.0152 0.053 Uiso 1 1 calc R . . . .
C7 C 0.7885(2) 0.22137(16) 0.22239(17) 0.0223(8) Uani 1 1 d . . . . .
C8 C 0.7578(2) 0.18760(16) 0.16659(18) 0.0245(8) Uani 1 1 d . . . . .
C9 C 0.6887(3) 0.15691(18) 0.1643(2) 0.0319(9) Uani 1 1 d . . . . .
H9 H 0.6588 0.1561 0.1975 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6639(3) 0.12710(19) 0.1118(2) 0.0366(10) Uani 1 1 d . . . . .
H10 H 0.6168 0.1068 0.1091 0.044 Uiso 1 1 calc R . . . .
C11 C 0.7108(3) 0.12838(19) 0.0638(2) 0.0363(10) Uani 1 1 d . . . . .
H11 H 0.6960 0.1084 0.0284 0.044 Uiso 1 1 calc R . . . .
C12 C 0.7790(3) 0.15924(18) 0.0689(2) 0.0322(10) Uani 1 1 d . . . . .
H12 H 0.8104 0.1599 0.0365 0.039 Uiso 1 1 calc R . . . .
C13 C 0.8163(2) 0.18196(16) 0.27479(18) 0.0236(8) Uani 1 1 d . . . . .
C14 C 0.8832(3) 0.14909(19) 0.2739(2) 0.0336(10) Uani 1 1 d . . . . .
H14 H 0.9145 0.1510 0.2416 0.040 Uiso 1 1 calc R . . . .
C15 C 0.9031(3) 0.1131(2) 0.3219(2) 0.0384(11) Uani 1 1 d . . . . .
H15 H 0.9483 0.0909 0.3223 0.046 Uiso 1 1 calc R . . . .
C16 C 0.8556(3) 0.11069(18) 0.3688(2) 0.0342(10) Uani 1 1 d . . . . .
H16 H 0.8674 0.0862 0.4009 0.041 Uiso 1 1 calc R . . . .
C17 C 0.7901(3) 0.14510(17) 0.3675(2) 0.0289(9) Uani 1 1 d . . . . .
H17 H 0.7581 0.1438 0.3995 0.035 Uiso 1 1 calc R . . . .
C18 C 0.8274(3) 0.35441(17) 0.10706(18) 0.0262(8) Uani 1 1 d . . . . .
C19 C 0.9175(3) 0.36375(18) 0.11922(19) 0.0282(9) Uani 1 1 d . . . . .
C20 C 0.9550(3) 0.4144(2) 0.1153(2) 0.0380(11) Uani 1 1 d . . . . .
H20 H 0.9261 0.4457 0.1025 0.046 Uiso 1 1 calc R . . . .
C21 C 1.0368(3) 0.4169(2) 0.1311(3) 0.0435(12) Uani 1 1 d . . . . .
H21 H 1.0637 0.4502 0.1277 0.052 Uiso 1 1 calc R . . . .
C22 C 1.0785(3) 0.3705(2) 0.1517(2) 0.0429(12) Uani 1 1 d . . . . .
H22 H 1.1331 0.3722 0.1635 0.052 Uiso 1 1 calc R . . . .
C23 C 1.0374(3) 0.3216(2) 0.1543(2) 0.0340(10) Uani 1 1 d . . . . .
H23 H 1.0650 0.2901 0.1681 0.041 Uiso 1 1 calc R . . . .
C24 C 0.7888(3) 0.39170(18) 0.05626(19) 0.0284(9) Uani 1 1 d . . . . .
C25 C 0.8115(3) 0.3915(2) -0.0018(2) 0.0426(12) Uani 1 1 d . . . . .
H25 H 0.8543 0.3698 -0.0111 0.051 Uiso 1 1 calc R . . . .
C26 C 0.7704(4) 0.4238(2) -0.0463(2) 0.0487(13) Uani 1 1 d . . . . .
H26 H 0.7848 0.4238 -0.0858 0.058 Uiso 1 1 calc R . . . .
C27 C 0.7078(3) 0.4558(2) -0.0309(2) 0.0418(12) Uani 1 1 d . . . . .
H27 H 0.6787 0.4772 -0.0603 0.050 Uiso 1 1 calc R . . . .
C28 C 0.6886(3) 0.45576(19) 0.0278(2) 0.0343(10) Uani 1 1 d . . . . .
H28 H 0.6471 0.4781 0.0382 0.041 Uiso 1 1 calc R . . . .
C29 C 0.7565(3) 0.30931(17) 0.41229(18) 0.0248(8) Uani 1 1 d . . . . .
C30 C 0.7077(3) 0.26605(17) 0.44295(18) 0.0266(8) Uani 1 1 d . . . . .
C31 C 0.7071(3) 0.2631(2) 0.5057(2) 0.0359(10) Uani 1 1 d . . . . .
H31 H 0.7395 0.2862 0.5311 0.043 Uiso 1 1 calc R . . . .
C32 C 0.6574(3) 0.2251(2) 0.5300(2) 0.0398(11) Uani 1 1 d . . . . .
H32 H 0.6569 0.2222 0.5720 0.048 Uiso 1 1 calc R . . . .
C33 C 0.6084(3) 0.1915(2) 0.4913(2) 0.0369(10) Uani 1 1 d . . . . .
H33 H 0.5738 0.1665 0.5068 0.044 Uiso 1 1 calc R . . . .
C34 C 0.6122(3) 0.19600(18) 0.4295(2) 0.0302(9) Uani 1 1 d . . . . .
H34 H 0.5799 0.1735 0.4033 0.036 Uiso 1 1 calc R . . . .
C35 C 0.8442(3) 0.30976(16) 0.43849(17) 0.0251(8) Uani 1 1 d . . . . .
C36 C 0.8898(3) 0.26363(18) 0.45526(19) 0.0315(9) Uani 1 1 d . . . . .
H36 H 0.8667 0.2287 0.4540 0.038 Uiso 1 1 calc R . . . .
C37 C 0.9704(3) 0.2703(2) 0.4739(2) 0.0385(11) Uani 1 1 d . . . . .
H37 H 1.0022 0.2399 0.4854 0.046 Uiso 1 1 calc R . . . .
C38 C 1.0030(3) 0.3227(2) 0.4753(2) 0.0389(11) Uani 1 1 d . . . . .
H38 H 1.0570 0.3281 0.4878 0.047 Uiso 1 1 calc R . . . .
C39 C 0.9543(3) 0.3670(2) 0.4578(2) 0.0350(10) Uani 1 1 d . . . . .
H39 H 0.9762 0.4023 0.4583 0.042 Uiso 1 1 calc R . . . .
C40 C 0.5805(3) 0.34505(18) 0.30921(19) 0.0297(9) Uani 1 1 d . . . . .
H40 H 0.6261 0.3639 0.3251 0.036 Uiso 1 1 calc R . . . .
C41 C 0.5097(3) 0.3737(2) 0.2961(2) 0.0407(11) Uani 1 1 d . . . . .
H41 H 0.5077 0.4116 0.3029 0.049 Uiso 1 1 calc R . . . .
C42 C 0.4422(3) 0.3456(3) 0.2729(3) 0.0502(14) Uani 1 1 d . . . . .
H42 H 0.3941 0.3643 0.2639 0.060 Uiso 1 1 calc R . . . .
C43 C 0.4465(3) 0.2890(2) 0.2628(2) 0.0418(11) Uani 1 1 d . . . . .
H43 H 0.4017 0.2692 0.2472 0.050 Uiso 1 1 calc R . . . .
C44 C 0.5188(3) 0.26332(19) 0.27672(19) 0.0304(9) Uani 1 1 d . . . . .
C45 C 0.5311(3) 0.2025(2) 0.2675(2) 0.0346(10) Uani 1 1 d . . . . .
C46 C 0.6190(3) 0.30909(18) 0.13212(18) 0.0296(9) Uani 1 1 d . . . . .
H46 H 0.6687 0.2918 0.1360 0.035 Uiso 1 1 calc R . . . .
C47 C 0.5509(3) 0.2778(2) 0.1185(2) 0.0392(11) Uani 1 1 d . . . . .
H47 H 0.5548 0.2399 0.1135 0.047 Uiso 1 1 calc R . . . .
C48 C 0.4771(3) 0.3030(2) 0.1122(3) 0.0483(13) Uani 1 1 d . . . . .
H48 H 0.4309 0.2823 0.1032 0.058 Uiso 1 1 calc R . . . .
C49 C 0.4730(3) 0.3595(3) 0.1196(3) 0.0507(14) Uani 1 1 d . . . . .
H49 H 0.4239 0.3775 0.1153 0.061 Uiso 1 1 calc R . . . .
C50 C 0.5431(3) 0.3888(2) 0.1336(2) 0.0355(10) Uani 1 1 d . . . . .
C51 C 0.5463(3) 0.4502(2) 0.1429(2) 0.0424(12) Uani 1 1 d . . . . .
C52 C 0.7528(3) 0.44406(15) 0.28846(18) 0.0245(8) Uani 1 1 d . . . . .
C53 C 0.7997(3) 0.48391(16) 0.25159(19) 0.0268(8) Uani 1 1 d . . . . .
C54 C 0.8560(3) 0.51984(17) 0.2797(2) 0.0316(9) Uani 1 1 d . . . . .
H54 H 0.8678 0.5198 0.3218 0.038 Uiso 1 1 calc R . . . .
C55 C 0.8944(3) 0.55589(18) 0.2435(2) 0.0352(10) Uani 1 1 d . . . . .
H55 H 0.9325 0.5804 0.2611 0.042 Uiso 1 1 calc R . . . .
C56 C 0.8756(3) 0.55509(18) 0.1814(2) 0.0351(10) Uani 1 1 d . . . . .
H56 H 0.9002 0.5794 0.1566 0.042 Uiso 1 1 calc R . . . .
C57 C 0.8199(3) 0.51779(17) 0.1564(2) 0.0317(9) Uani 1 1 d . . . . .
H57 H 0.8073 0.5172 0.1144 0.038 Uiso 1 1 calc R . . . .
C58 C 0.6933(3) 0.47645(16) 0.32205(19) 0.0271(8) Uani 1 1 d . . . . .
C59 C 0.6335(3) 0.50805(19) 0.2924(2) 0.0367(10) Uani 1 1 d . . . . .
H59 H 0.6272 0.5099 0.2500 0.044 Uiso 1 1 calc R . . . .
C60 C 0.5832(3) 0.5367(2) 0.3262(2) 0.0459(13) Uani 1 1 d . . . . .
H60 H 0.5419 0.5578 0.3069 0.055 Uiso 1 1 calc R . . . .
C61 C 0.5938(4) 0.5344(2) 0.3884(2) 0.0491(14) Uani 1 1 d . . . . .
H61 H 0.5609 0.5544 0.4117 0.059 Uiso 1 1 calc R . . . .
C62 C 0.6539(3) 0.5018(2) 0.4159(2) 0.0429(12) Uani 1 1 d . . . . .
H62 H 0.6605 0.4995 0.4582 0.052 Uiso 1 1 calc R . . . .
C63 C 0.8809(3) 0.50639(17) 0.4800(2) 0.0327(10) Uani 1 1 d . . . . .
C64 C 0.8290(3) 0.48465(18) 0.5261(2) 0.0344(10) Uani 1 1 d . . . . .
C65 C 0.8279(4) 0.5062(2) 0.5845(2) 0.0462(13) Uani 1 1 d . . . . .
H65 H 0.8589 0.5367 0.5970 0.055 Uiso 1 1 calc R . . . .
C66 C 0.7798(4) 0.4814(3) 0.6232(2) 0.0541(15) Uani 1 1 d . . . . .
H66 H 0.7784 0.4950 0.6625 0.065 Uiso 1 1 calc R . . . .
C67 C 0.7337(4) 0.4364(3) 0.6042(2) 0.0499(13) Uani 1 1 d . . . . .
H67 H 0.7012 0.4192 0.6301 0.060 Uiso 1 1 calc R . . . .
C68 C 0.7373(3) 0.4177(2) 0.5451(2) 0.0402(11) Uani 1 1 d . . . . .
H68 H 0.7060 0.3876 0.5315 0.048 Uiso 1 1 calc R . . . .
C69 C 0.9787(3) 0.3450(2) 0.3003(2) 0.0383(11) Uani 1 1 d . . . . .
C70 C 1.0649(4) 0.3504(3) 0.3189(3) 0.0632(17) Uani 1 1 d . . . . .
H70A H 1.0832 0.3855 0.3059 0.095 Uiso 1 1 calc GR . . . .
H70B H 1.0932 0.3215 0.3006 0.095 Uiso 1 1 calc GR . . . .
H70C H 1.0744 0.3478 0.3625 0.095 Uiso 1 1 calc GR . . . .
O43 O 0.3368(4) 0.4147(3) 0.4615(2) 0.0961(12) Uani 1 1 d D U . . .
O44B O 0.2397(5) 0.3574(4) 0.4206(3) 0.0961(12) Uani 0.75 1 d D U P A 1
O45B O 0.3234(6) 0.3978(4) 0.3626(3) 0.0961(12) Uani 0.75 1 d D U P A 1
N13B N 0.2988(6) 0.3904(4) 0.4154(3) 0.0961(12) Uani 0.75 1 d D U P A 1
O44A O 0.2720(13) 0.3697(9) 0.3767(8) 0.086(5) Uani 0.25 1 d D U P A 2
O45A O 0.3797(15) 0.4334(10) 0.3834(10) 0.0961(12) Uani 0.25 1 d D U P A 2
N13A N 0.3260(17) 0.4020(13) 0.4041(4) 0.0961(12) Uani 0.25 1 d D U P A 2
O40 O 0.7803(4) 0.57871(19) 0.0269(2) 0.0769(14) Uani 1 1 d . U . . .
O41 O 0.8057(4) 0.5720(3) -0.0633(3) 0.0980(18) Uani 1 1 d . U . . .
O42 O 0.6990(5) 0.6076(5) -0.0429(4) 0.160(3) Uani 1 1 d . U . . .
N14 N 0.7610(4) 0.5863(3) -0.0259(2) 0.0625(13) Uani 1 1 d . U . . .
O19 O 0.4897(3) 0.0578(2) 0.1148(2) 0.0689(13) Uani 1 1 d . . . . .
O33 O 0.3779(4) 0.5251(3) 0.2047(4) 0.083(2) Uani 0.75 1 d . . P B 1
O20 O 0.4549(3) -0.0173(2) 0.2075(2) 0.0693(12) Uani 1 1 d . . . . .
O22 O 0.2793(4) 0.2011(2) 0.1422(2) 0.0954(18) Uani 1 1 d . . . . .
O21 O 0.4266(4) 0.1626(2) 0.1211(3) 0.0868(16) Uani 1 1 d . . . . .
O24 O 0.2780(4) 0.1426(3) 0.2512(3) 0.0899(16) Uani 1 1 d . . . . .
O25 O 0.1097(3) 0.1335(2) 0.2642(2) 0.0804(15) Uani 1 1 d . . . . .
O26 O 0.3437(4) 0.1945(3) 0.3587(3) 0.0942(17) Uani 1 1 d . . . . .
O27 O 0.5444(4) 0.0364(3) 0.4683(2) 0.0914(17) Uani 1 1 d . . . . .
O23 O 0.3798(3) 0.0507(2) 0.2875(2) 0.0814(15) Uani 1 1 d . . . . .
O30 O 0.2461(4) 0.3804(3) 0.2504(3) 0.101(2) Uani 1 1 d . . . . .
O31 O 0.2329(3) 0.4765(2) 0.1769(2) 0.0851(16) Uani 1 1 d . . . . .
O34 O 0.4336(4) 0.5061(4) 0.4569(3) 0.094(2) Uani 0.75 1 d . . P . .
O35 O 0.3240(3) 0.7205(2) -0.00726(19) 0.0637(12) Uani 1 1 d . . . . .
O36 O 0.4465(3) 0.7115(2) 0.1515(2) 0.0694(12) Uani 1 1 d . . . . .
O37 O 0.4416(3) 0.6455(2) 0.0402(3) 0.0779(14) Uani 1 1 d . . . . .
O38 O 0.5306(5) 0.5530(3) 0.0092(3) 0.095(3) Uani 0.75 1 d . . P . .
O39 O 1.2107(3) 0.2523(2) 0.3935(2) 0.0792(14) Uani 1 1 d . . . . .
O28 O 0.2827(4) 0.3170(3) 0.1535(3) 0.0993(19) Uani 1 1 d . . . . .
O29 O 0.4571(3) 0.1109(2) 0.3898(2) 0.0768(14) Uani 1 1 d . . . . .
O32 O 0.4058(5) 0.4870(4) 0.3262(5) 0.114(3) Uani 0.75 1 d . . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Cr3 3.4711(7) . ?
Gd1 O4 2.405(3) . ?
Gd1 O5 2.449(3) . ?
Gd1 O8 2.384(3) . ?
Gd1 O11 2.407(3) . ?
Gd1 O12 2.444(3) . ?
Gd1 O13 2.415(3) . ?
Gd1 O17 2.395(3) . ?
Gd1 O18 2.413(3) . ?
Gd1 C7 2.924(4) . ?
Gd1 C52 2.925(4) . ?
Gd1 C69 2.774(5) . ?
Cr1 O1 1.987(3) . ?
Cr1 O3 1.924(3) . ?
Cr1 O4 1.947(3) . ?
Cr1 N1 2.055(4) . ?
Cr1 N2 2.081(4) . ?
Cr1 N3 2.045(4) . ?
Cr2 O5 1.949(3) . ?
Cr2 O6 1.954(3) . ?
Cr2 O8 1.930(3) . ?
Cr2 N4 2.059(3) . ?
Cr2 N5 2.065(4) . ?
Cr2 N6 2.044(3) . ?
Cr3 O9 1.963(3) . ?
Cr3 O11 1.934(3) . ?
Cr3 O12 1.944(3) . ?
Cr3 N7 2.054(4) . ?
Cr3 N8 2.047(4) . ?
Cr3 N9 2.066(4) . ?
Cr4 O13 1.959(3) . ?
Cr4 O14 1.911(3) . ?
Cr4 O15 1.979(3) . ?
Cr4 N10 2.049(4) . ?
Cr4 N11 2.068(4) . ?
Cr4 N12 2.054(4) . ?
O1 C1 1.294(6) . ?
O2 C1 1.224(6) . ?
O3 C18 1.395(5) . ?
O4 C7 1.399(5) . ?
O5 C7 1.410(5) . ?
O6 C45 1.293(6) . ?
O7 C45 1.213(6) . ?
O8 C29 1.425(5) . ?
O9 C51 1.279(6) . ?
O10 C51 1.224(6) . ?
O11 C18 1.418(5) . ?
O12 C52 1.418(5) . ?
O13 C52 1.403(5) . ?
O14 C29 1.375(5) . ?
O15 C63 1.294(5) . ?
O16 C63 1.227(5) . ?
O17 C69 1.300(6) . ?
O18 C69 1.293(6) . ?
N1 C19 1.343(6) . ?
N1 C23 1.340(6) . ?
N2 C2 1.362(6) . ?
N2 C6 1.332(6) . ?
N3 C8 1.341(5) . ?
N3 C12 1.359(5) . ?
N4 C13 1.335(5) . ?
N4 C17 1.349(5) . ?
N5 C40 1.338(5) . ?
N5 C44 1.345(5) . ?
N6 C30 1.342(5) . ?
N6 C34 1.358(5) . ?
N7 C53 1.336(5) . ?
N7 C57 1.349(5) . ?
N8 C24 1.345(6) . ?
N8 C28 1.354(5) . ?
N9 C46 1.340(6) . ?
N9 C50 1.348(6) . ?
N10 C35 1.339(5) . ?
N10 C39 1.342(6) . ?
N11 C64 1.342(6) . ?
N11 C68 1.333(6) . ?
N12 C58 1.353(5) . ?
N12 C62 1.343(6) . ?
C1 C2 1.487(7) . ?
C2 C3 1.373(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.524(5) . ?
C7 C13 1.536(5) . ?
C8 C9 1.376(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.529(6) . ?
C18 C24 1.532(6) . ?
C19 C20 1.386(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.530(6) . ?
C29 C35 1.529(6) . ?
C30 C31 1.387(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.384(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.393(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(6) . ?
C44 C45 1.505(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.382(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.385(7) . ?
C50 C51 1.503(7) . ?
C52 C53 1.531(6) . ?
C52 C58 1.522(6) . ?
C53 C54 1.387(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.387(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.373(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.377(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.377(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.373(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.367(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.374(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.502(7) . ?
C64 C65 1.393(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.371(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.379(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.389(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.471(7) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
O43 N13B 1.288(5) . ?
O43 N13A 1.298(6) . ?
O44B N13B 1.290(5) . ?
O45B N13B 1.289(5) . ?
O44A N13A 1.301(6) . ?
O45A N13A 1.299(6) . ?
O40 N14 1.191(7) . ?
O41 N14 1.222(7) . ?
O42 N14 1.189(9) . ?

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
O4 Gd1 Cr3 105.56(6) . . ?
O4 Gd1 O5 55.77(9) . . ?
O4 Gd1 O11 77.37(9) . . ?
O4 Gd1 O12 133.60(9) . . ?
O4 Gd1 O13 169.65(9) . . ?
O4 Gd1 O18 93.96(10) . . ?
O4 Gd1 C7 28.37(10) . . ?
O4 Gd1 C52 158.58(10) . . ?
O4 Gd1 C69 85.72(12) . . ?
O5 Gd1 Cr3 92.27(6) . . ?
O5 Gd1 C7 28.73(10) . . ?
O5 Gd1 C52 121.48(10) . . ?
O5 Gd1 C69 134.00(12) . . ?
O8 Gd1 Cr3 120.70(7) . . ?
O8 Gd1 O4 103.81(9) . . ?
O8 Gd1 O5 64.90(9) . . ?
O8 Gd1 O11 145.10(9) . . ?
O8 Gd1 O12 92.77(9) . . ?
O8 Gd1 O13 78.28(9) . . ?
O8 Gd1 O17 83.90(10) . . ?
O8 Gd1 O18 130.96(10) . . ?
O8 Gd1 C7 79.64(10) . . ?
O8 Gd1 C52 91.80(10) . . ?
O8 Gd1 C69 107.89(12) . . ?
O11 Gd1 Cr3 32.45(7) . . ?
O11 Gd1 O5 89.55(9) . . ?
O11 Gd1 O12 65.35(9) . . ?
O11 Gd1 O13 106.88(9) . . ?
O11 Gd1 O18 83.03(10) . . ?
O11 Gd1 C7 88.83(10) . . ?
O11 Gd1 C52 81.43(10) . . ?
O11 Gd1 C69 106.98(13) . . ?
O12 Gd1 Cr3 32.93(6) . . ?
O12 Gd1 O5 95.97(9) . . ?
O12 Gd1 C7 121.28(10) . . ?
O12 Gd1 C52 28.90(10) . . ?
O12 Gd1 C69 130.01(12) . . ?
O13 Gd1 Cr3 81.44(6) . . ?
O13 Gd1 O5 132.62(9) . . ?
O13 Gd1 O12 55.69(9) . . ?
O13 Gd1 C7 157.46(10) . . ?
O13 Gd1 C52 28.46(10) . . ?
O13 Gd1 C69 84.01(12) . . ?
O17 Gd1 Cr3 152.41(8) . . ?
O17 Gd1 O4 77.44(10) . . ?
O17 Gd1 O5 110.84(10) . . ?
O17 Gd1 O11 129.15(10) . . ?
O17 Gd1 O12 148.20(10) . . ?
O17 Gd1 O13 92.82(10) . . ?
O17 Gd1 O18 55.68(11) . . ?
O17 Gd1 C7 89.32(11) . . ?
O17 Gd1 C52 119.39(11) . . ?
O17 Gd1 C69 27.92(13) . . ?
O18 Gd1 Cr3 96.79(8) . . ?
O18 Gd1 O5 149.73(10) . . ?
O18 Gd1 O12 107.25(10) . . ?
O18 Gd1 O13 77.44(10) . . ?
O18 Gd1 C7 121.42(11) . . ?
O18 Gd1 C52 86.47(11) . . ?
O18 Gd1 C69 27.77(13) . . ?
C7 Gd1 Cr3 106.27(8) . . ?
C7 Gd1 C52 149.20(11) . . ?
C52 Gd1 Cr3 53.25(8) . . ?
C69 Gd1 Cr3 124.55(11) . . ?
C69 Gd1 C7 107.21(13) . . ?
C69 Gd1 C52 103.58(13) . . ?
O1 Cr1 N1 95.17(14) . . ?
O1 Cr1 N2 79.34(15) . . ?
O1 Cr1 N3 95.43(14) . . ?
O3 Cr1 O1 172.71(13) . . ?
O3 Cr1 O4 95.96(12) . . ?
O3 Cr1 N1 80.86(13) . . ?
O3 Cr1 N2 94.71(14) . . ?
O3 Cr1 N3 89.00(13) . . ?
O4 Cr1 O1 90.42(12) . . ?
O4 Cr1 N1 94.44(12) . . ?
O4 Cr1 N2 167.72(14) . . ?
O4 Cr1 N3 81.51(12) . . ?
N1 Cr1 N2 93.23(14) . . ?
N3 Cr1 N1 168.67(14) . . ?
N3 Cr1 N2 92.64(14) . . ?
O5 Cr2 Gd1 43.16(8) . . ?
O5 Cr2 O6 99.09(12) . . ?
O5 Cr2 N4 81.06(12) . . ?
O5 Cr2 N5 95.37(12) . . ?
O5 Cr2 N6 165.19(13) . . ?
O6 Cr2 Gd1 141.54(9) . . ?
O6 Cr2 N4 91.30(13) . . ?
O6 Cr2 N5 80.13(13) . . ?
O6 Cr2 N6 95.22(13) . . ?
O8 Cr2 Gd1 41.03(8) . . ?
O8 Cr2 O5 83.94(11) . . ?
O8 Cr2 O6 175.47(12) . . ?
O8 Cr2 N4 92.50(13) . . ?
O8 Cr2 N5 96.28(13) . . ?
O8 Cr2 N6 82.00(12) . . ?
N4 Cr2 Gd1 89.41(9) . . ?
N4 Cr2 N5 170.13(14) . . ?
N5 Cr2 Gd1 94.26(10) . . ?
N6 Cr2 Gd1 123.03(10) . . ?
N6 Cr2 N4 94.89(13) . . ?
N6 Cr2 N5 90.79(13) . . ?
O9 Cr3 Gd1 141.92(10) . . ?
O9 Cr3 N7 90.41(14) . . ?
O9 Cr3 N8 94.89(14) . . ?
O9 Cr3 N9 80.24(14) . . ?
O11 Cr3 Gd1 41.88(8) . . ?
O11 Cr3 O9 174.93(13) . . ?
O11 Cr3 O12 84.93(11) . . ?
O11 Cr3 N7 93.30(13) . . ?
O11 Cr3 N8 81.29(13) . . ?
O11 Cr3 N9 96.46(13) . . ?
O12 Cr3 Gd1 43.09(8) . . ?
O12 Cr3 O9 99.08(13) . . ?
O12 Cr3 N7 80.71(12) . . ?
O12 Cr3 N8 165.70(14) . . ?
O12 Cr3 N9 94.00(12) . . ?
N7 Cr3 Gd1 87.45(10) . . ?
N7 Cr3 N9 168.45(15) . . ?
N8 Cr3 Gd1 123.15(10) . . ?
N8 Cr3 N7 96.24(14) . . ?
N8 Cr3 N9 91.33(14) . . ?
N9 Cr3 Gd1 95.71(10) . . ?
O13 Cr4 O15 92.72(12) . . ?
O13 Cr4 N10 93.01(13) . . ?
O13 Cr4 N11 171.12(13) . . ?
O13 Cr4 N12 81.01(13) . . ?
O14 Cr4 O13 96.02(12) . . ?
O14 Cr4 O15 170.42(13) . . ?
O14 Cr4 N10 81.08(13) . . ?
O14 Cr4 N11 91.65(14) . . ?
O14 Cr4 N12 92.87(14) . . ?
O15 Cr4 N10 94.58(14) . . ?
O15 Cr4 N11 79.96(14) . . ?
O15 Cr4 N12 92.35(14) . . ?
N10 Cr4 N11 92.59(14) . . ?
N10 Cr4 N12 171.05(14) . . ?
N12 Cr4 N11 94.18(14) . . ?
C1 O1 Cr1 118.3(3) . . ?
C18 O3 Cr1 114.4(2) . . ?
Cr1 O4 Gd1 131.63(13) . . ?
C7 O4 Gd1 96.9(2) . . ?
C7 O4 Cr1 117.9(2) . . ?
Cr2 O5 Gd1 103.87(11) . . ?
C7 O5 Gd1 94.7(2) . . ?
C7 O5 Cr2 118.5(2) . . ?
C45 O6 Cr2 118.7(3) . . ?
Cr2 O8 Gd1 106.87(11) . . ?
C29 O8 Gd1 134.7(2) . . ?
C29 O8 Cr2 118.0(2) . . ?
C51 O9 Cr3 118.1(3) . . ?
Cr3 O11 Gd1 105.67(12) . . ?
C18 O11 Gd1 135.3(2) . . ?
C18 O11 Cr3 119.0(2) . . ?
Cr3 O12 Gd1 103.98(11) . . ?
C52 O12 Gd1 94.7(2) . . ?
C52 O12 Cr3 118.9(2) . . ?
Cr4 O13 Gd1 131.49(13) . . ?
C52 O13 Gd1 96.4(2) . . ?
C52 O13 Cr4 118.4(2) . . ?
C29 O14 Cr4 114.5(2) . . ?
C63 O15 Cr4 117.6(3) . . ?
C69 O17 Gd1 92.5(3) . . ?
C69 O18 Gd1 91.8(3) . . ?
C19 N1 Cr1 112.4(3) . . ?
C23 N1 Cr1 127.5(3) . . ?
C23 N1 C19 119.9(4) . . ?
C2 N2 Cr1 112.1(3) . . ?
C6 N2 Cr1 128.5(4) . . ?
C6 N2 C2 119.0(4) . . ?
C8 N3 Cr1 113.4(3) . . ?
C8 N3 C12 118.9(4) . . ?
C12 N3 Cr1 126.8(3) . . ?
C13 N4 Cr2 114.0(3) . . ?
C13 N4 C17 119.3(4) . . ?
C17 N4 Cr2 126.5(3) . . ?
C40 N5 Cr2 128.0(3) . . ?
C40 N5 C44 119.4(4) . . ?
C44 N5 Cr2 112.6(3) . . ?
C30 N6 Cr2 113.3(3) . . ?
C30 N6 C34 119.7(4) . . ?
C34 N6 Cr2 126.8(3) . . ?
C53 N7 Cr3 114.3(3) . . ?
C53 N7 C57 118.8(4) . . ?
C57 N7 Cr3 126.7(3) . . ?
C24 N8 Cr3 114.3(3) . . ?
C24 N8 C28 119.3(4) . . ?
C28 N8 Cr3 126.4(3) . . ?
C46 N9 Cr3 128.6(3) . . ?
C46 N9 C50 119.1(4) . . ?
C50 N9 Cr3 112.3(3) . . ?
C35 N10 Cr4 113.0(3) . . ?
C35 N10 C39 119.7(4) . . ?
C39 N10 Cr4 127.3(3) . . ?
C64 N11 Cr4 113.0(3) . . ?
C68 N11 Cr4 127.9(3) . . ?
C68 N11 C64 119.0(4) . . ?
C58 N12 Cr4 114.1(3) . . ?
C62 N12 Cr4 127.1(3) . . ?
C62 N12 C58 118.8(4) . . ?
O1 C1 C2 114.5(4) . . ?
O2 C1 O1 124.6(5) . . ?
O2 C1 C2 120.9(5) . . ?
N2 C2 C1 114.9(4) . . ?
N2 C2 C3 121.9(5) . . ?
C3 C2 C1 123.2(5) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(6) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 121.5(6) . . ?
N2 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
O4 C7 Gd1 54.74(17) . . ?
O4 C7 O5 107.8(3) . . ?
O4 C7 C8 110.2(3) . . ?
O4 C7 C13 110.0(3) . . ?
O5 C7 Gd1 56.58(17) . . ?
O5 C7 C8 110.4(3) . . ?
O5 C7 C13 109.4(3) . . ?
C8 C7 Gd1 142.8(3) . . ?
C8 C7 C13 109.1(3) . . ?
C13 C7 Gd1 108.1(2) . . ?
N3 C8 C7 116.0(3) . . ?
N3 C8 C9 121.6(4) . . ?
C9 C8 C7 122.4(4) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
N3 C12 C11 122.2(4) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N4 C13 C7 116.1(3) . . ?
N4 C13 C14 121.5(4) . . ?
C14 C13 C7 122.4(4) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.9(4) . . ?
C17 C16 H16 120.5 . . ?
N4 C17 C16 121.7(4) . . ?
N4 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
O3 C18 O11 111.8(3) . . ?
O3 C18 C19 107.8(3) . . ?
O3 C18 C24 107.9(3) . . ?
O11 C18 C19 107.6(3) . . ?
O11 C18 C24 109.4(3) . . ?
C19 C18 C24 112.3(3) . . ?
N1 C19 C18 113.8(4) . . ?
N1 C19 C20 121.4(4) . . ?
C20 C19 C18 124.7(4) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.1(5) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.5(5) . . ?
C23 C22 H22 120.8 . . ?
N1 C23 C22 121.8(5) . . ?
N1 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
N8 C24 C18 115.9(4) . . ?
N8 C24 C25 121.2(4) . . ?
C25 C24 C18 122.9(4) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(5) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 118.9(5) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
N8 C28 C27 121.5(5) . . ?
N8 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
O8 C29 C30 108.9(3) . . ?
O8 C29 C35 106.4(3) . . ?
O14 C29 O8 111.9(3) . . ?
O14 C29 C30 107.6(3) . . ?
O14 C29 C35 109.9(3) . . ?
C35 C29 C30 112.2(3) . . ?
N6 C30 C29 116.4(3) . . ?
N6 C30 C31 121.1(4) . . ?
C31 C30 C29 122.4(4) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.7(4) . . ?
C34 C33 H33 120.7 . . ?
N6 C34 C33 121.7(4) . . ?
N6 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
N10 C35 C29 112.7(4) . . ?
N10 C35 C36 121.6(4) . . ?
C36 C35 C29 125.6(4) . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.9(4) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(4) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(4) . . ?
C39 C38 H38 120.5 . . ?
N10 C39 C38 121.7(4) . . ?
N10 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
N5 C40 H40 119.4 . . ?
N5 C40 C41 121.3(4) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(5) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(5) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 121.0 . . ?
C44 C43 C42 118.1(5) . . ?
C44 C43 H43 121.0 . . ?
N5 C44 C43 122.5(4) . . ?
N5 C44 C45 114.5(4) . . ?
C43 C44 C45 123.0(4) . . ?
O6 C45 C44 114.0(4) . . ?
O7 C45 O6 124.9(5) . . ?
O7 C45 C44 121.1(4) . . ?
N9 C46 H46 119.3 . . ?
N9 C46 C47 121.3(4) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.9(5) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.9(5) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.9(5) . . ?
C50 C49 H49 120.6 . . ?
N9 C50 C49 121.9(5) . . ?
N9 C50 C51 114.3(4) . . ?
C49 C50 C51 123.8(5) . . ?
O9 C51 C50 114.9(4) . . ?
O10 C51 O9 124.8(5) . . ?
O10 C51 C50 120.3(5) . . ?
O12 C52 Gd1 56.37(17) . . ?
O12 C52 C53 108.6(3) . . ?
O12 C52 C58 110.9(3) . . ?
O13 C52 Gd1 55.14(17) . . ?
O13 C52 O12 107.1(3) . . ?
O13 C52 C53 110.3(3) . . ?
O13 C52 C58 110.5(3) . . ?
C53 C52 Gd1 105.4(2) . . ?
C58 C52 Gd1 145.2(3) . . ?
C58 C52 C53 109.4(3) . . ?
N7 C53 C52 116.2(4) . . ?
N7 C53 C54 122.3(4) . . ?
C54 C53 C52 121.5(4) . . ?
C53 C54 H54 120.9 . . ?
C53 C54 C55 118.3(4) . . ?
C55 C54 H54 120.9 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.2(4) . . ?
C57 C56 H56 120.4 . . ?
N7 C57 C56 121.9(4) . . ?
N7 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
N12 C58 C52 115.9(4) . . ?
N12 C58 C59 121.4(4) . . ?
C59 C58 C52 122.7(4) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 118.9(4) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(5) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.8(5) . . ?
C62 C61 H61 120.6 . . ?
N12 C62 C61 122.0(5) . . ?
N12 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
O15 C63 C64 115.0(4) . . ?
O16 C63 O15 123.8(5) . . ?
O16 C63 C64 121.2(4) . . ?
N11 C64 C63 114.3(4) . . ?
N11 C64 C65 121.8(5) . . ?
C65 C64 C63 123.9(4) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 C64 118.3(5) . . ?
C66 C65 H65 120.8 . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.4(5) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 121.1 . . ?
C66 C67 C68 117.9(5) . . ?
C68 C67 H67 121.1 . . ?
N11 C68 C67 122.5(5) . . ?
N11 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
O17 C69 Gd1 59.6(2) . . ?
O17 C69 C70 120.2(5) . . ?
O18 C69 Gd1 60.4(2) . . ?
O18 C69 O17 119.9(4) . . ?
O18 C69 C70 119.8(5) . . ?
C70 C69 Gd1 179.8(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O43 N13B O44B 122.7(7) . . ?
O43 N13B O45B 118.1(7) . . ?
O45B N13B O44B 119.2(7) . . ?
O43 N13A O44A 128.3(17) . . ?
O43 N13A O45A 99.8(14) . . ?
O45A N13A O44A 131.8(15) . . ?
O40 N14 O41 119.4(7) . . ?
O42 N14 O40 121.3(7) . . ?
O42 N14 O41 119.2(7) . . ?

_shelx_SHELXL_version_number     2014/7

_exptl_crystal_preparation       'Magnetic properties'
