# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1542701'
_audit_update_record             
;
2017-04-06 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-15
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C72 H48 Dy2 Mg N8 O8, 2(C H Cl3)'
_chemical_formula_sum            'C74 H50 Cl6 Dy2 Mg N8 O8'
_chemical_formula_weight         1741.23
_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'
O O 0.0106 0.0060 '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'
Mg Mg 0.0486 0.0363 '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'
Cl Cl 0.1484 0.1585 '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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.2279(7)
_cell_length_b                   13.4825(10)
_cell_length_c                   14.1721(10)
_cell_angle_alpha                111.287(7)
_cell_angle_beta                 106.541(6)
_cell_angle_gamma                90.335(6)
_cell_volume                     1732.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4260
_cell_measurement_theta_min      2.9553
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15870
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         2.96
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   38.00   85.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6223  178.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.00  -49.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723  -38.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   -4.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723  -38.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   21.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723  -99.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -79.00   -4.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723  -38.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00    7.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723  -77.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega  -42.00   53.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723   19.0000  120.0000 95
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0176904000
_diffrn_orient_matrix_UB_12      -0.0416571000
_diffrn_orient_matrix_UB_13      -0.0512199000
_diffrn_orient_matrix_UB_21      0.0119999000
_diffrn_orient_matrix_UB_22      0.0374935000
_diffrn_orient_matrix_UB_23      -0.0219864000
_diffrn_orient_matrix_UB_31      0.0696851000
_diffrn_orient_matrix_UB_32      -0.0097562000
_diffrn_orient_matrix_UB_33      0.0089611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6009
_reflns_number_total             7993
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H26 of C26, H18 of C18, H11 of C11, H34 of C34, H12 of C12, H4 of C4, H35
  of C35, H22 of C22, H3 of C3, H8 of C8, H16 of C16, H27 of C27, H29 of C29,
  H9 of C9, H31 of C31, H13 of C13, H7 of C7, H20 of C20, H17 of C17, H30 of
  C30, H36 of C36, H37 of C37, H25 of C25, H2 of C2, H21 of C21
2.a Ternary CH refined with riding coordinates:
 C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C30(H30), C36(H36), C16(H16), C27(H27), C29(H29), C9(H9),
 C31(H31), C13(H13), C7(H7), C26(H26), C18(H18), C11(H11), C34(H34), C12(H12),
 C4(H4), C35(H35), C22(H22), C3(H3), C8(H8), C25(H25), C2(H2), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.12833(2) 0.101173(18) 0.252866(18) 0.03437(8) Uani 1 1 d . . .
Cl2 Cl 0.7120(3) 0.5197(2) 0.3265(3) 0.1687(12) Uani 1 1 d . . .
Cl1 Cl 0.6896(3) 0.4825(3) 0.1130(2) 0.1499(11) Uani 1 1 d . . .
Cl3 Cl 0.9196(3) 0.4238(2) 0.2379(2) 0.1294(9) Uani 1 1 d . . .
O3 O 0.1608(3) 0.1188(2) 0.1021(2) 0.0397(8) Uani 1 1 d . . .
O1 O 0.2227(3) 0.1669(3) 0.4322(3) 0.0548(10) Uani 1 1 d . . .
C19 C 0.2094(4) 0.2097(4) 0.1020(4) 0.0392(12) Uani 1 1 d . . .
O4 O -0.0799(3) 0.0738(3) 0.1231(2) 0.0425(8) Uani 1 1 d . . .
N2 N 0.0303(4) -0.0570(3) 0.2766(3) 0.0383(9) Uani 1 1 d . . .
C14 C 0.0192(5) -0.2521(4) 0.2200(4) 0.0447(13) Uani 1 1 d . . .
C20 C 0.2307(5) 0.2215(5) 0.0151(5) 0.0533(15) Uani 1 1 d . . .
H20 H 0.2106 0.1627 -0.0490 0.064 Uiso 1 1 calc R . .
C17 C -0.0619(6) -0.1484(5) 0.3640(5) 0.0613(16) Uani 1 1 d . . .
H17 H -0.1033 -0.1441 0.4156 0.074 Uiso 1 1 calc R . .
N3 N 0.2274(4) 0.2867(3) 0.2858(4) 0.0472(11) Uani 1 1 d . . .
N1 N 0.3649(4) 0.0517(4) 0.3086(4) 0.0464(11) Uani 1 1 d . . .
C30 C -0.4326(5) 0.1354(5) 0.0919(6) 0.0629(17) Uani 1 1 d . . .
H30 H -0.5160 0.1217 0.0383 0.076 Uiso 1 1 calc R . .
C36 C -0.0496(6) 0.2494(5) 0.4235(5) 0.0554(14) Uani 1 1 d . . .
H36 H 0.0357 0.2626 0.4749 0.066 Uiso 1 1 calc R . .
N4 N -0.0595(4) 0.1917(3) 0.3244(3) 0.0414(10) Uani 1 1 d . . .
C24 C 0.2441(4) 0.3010(4) 0.1991(5) 0.0447(13) Uani 1 1 d . . .
C16 C -0.0388(6) -0.2434(5) 0.3002(5) 0.0607(16) Uani 1 1 d . . .
H16 H -0.0620 -0.3051 0.3098 0.073 Uiso 1 1 calc R . .
C28 C -0.1931(4) 0.1112(4) 0.1425(4) 0.0375(11) Uani 1 1 d . . .
C27 C 0.2643(6) 0.3683(5) 0.3780(5) 0.0668(17) Uani 1 1 d . . .
H27 H 0.2554 0.3582 0.4375 0.080 Uiso 1 1 calc R . .
C10 C 0.0969(4) -0.1538(4) 0.1237(4) 0.0373(11) Uani 1 1 d . . .
C32 C -0.3028(5) 0.2148(4) 0.2758(5) 0.0459(13) Uani 1 1 d . . .
C15 C 0.0484(4) -0.1537(4) 0.2093(4) 0.0362(11) Uani 1 1 d . . .
C29 C -0.3166(5) 0.0936(4) 0.0649(4) 0.0515(14) Uani 1 1 d . . .
H29 H -0.3238 0.0539 -0.0059 0.062 Uiso 1 1 calc R . .
C9 C 0.4325(6) -0.0091(5) 0.2475(5) 0.0635(17) Uani 1 1 d . . .
H9 H 0.3870 -0.0438 0.1752 0.076 Uiso 1 1 calc R . .
C31 C -0.4262(5) 0.1948(5) 0.1934(6) 0.0607(17) Uani 1 1 d . . .
H31 H -0.5042 0.2226 0.2086 0.073 Uiso 1 1 calc R . .
C13 C 0.0472(5) -0.3474(4) 0.1501(5) 0.0585(15) Uani 1 1 d . . .
H13 H 0.0312 -0.4120 0.1570 0.070 Uiso 1 1 calc R . .
C7 C 0.6367(6) 0.0271(6) 0.3928(8) 0.084(3) Uani 1 1 d . . .
H7 H 0.7280 0.0184 0.4204 0.101 Uiso 1 1 calc R . .
C5 C 0.5709(6) 0.0916(6) 0.4599(6) 0.069(2) Uani 1 1 d . . .
C33 C -0.1848(4) 0.1733(4) 0.2492(4) 0.0362(11) Uani 1 1 d . . .
C1 C 0.3540(5) 0.1630(4) 0.4784(5) 0.0525(15) Uani 1 1 d . . .
C26 C 0.3163(7) 0.4696(5) 0.3898(7) 0.090(2) Uani 1 1 d . . .
H26 H 0.3404 0.5258 0.4560 0.108 Uiso 1 1 calc R . .
C18 C -0.0225(5) -0.0555(5) 0.3510(5) 0.0526(14) Uani 1 1 d . . .
H18 H -0.0345 0.0106 0.3977 0.063 Uiso 1 1 calc R . .
C11 C 0.1219(5) -0.2495(4) 0.0584(4) 0.0532(14) Uani 1 1 d . . .
H11 H 0.1558 -0.2514 0.0035 0.064 Uiso 1 1 calc R . .
C34 C -0.2860(6) 0.2738(5) 0.3830(5) 0.0632(16) Uani 1 1 d . . .
H34 H -0.3610 0.3006 0.4042 0.076 Uiso 1 1 calc R . .
C12 C 0.0977(6) -0.3452(4) 0.0722(5) 0.0660(17) Uani 1 1 d . . .
H12 H 0.1170 -0.4088 0.0266 0.079 Uiso 1 1 calc R . .
C4 C 0.6323(6) 0.1488(6) 0.5709(6) 0.079(2) Uani 1 1 d . . .
H4 H 0.7237 0.1440 0.6029 0.094 Uiso 1 1 calc R . .
C6 C 0.4321(5) 0.1013(4) 0.4144(5) 0.0492(14) Uani 1 1 d . . .
C35 C -0.1612(6) 0.2921(5) 0.4561(5) 0.0660(17) Uani 1 1 d . . .
H35 H -0.1494 0.3327 0.5274 0.079 Uiso 1 1 calc R . .
C23 C 0.2975(6) 0.4015(5) 0.2049(6) 0.0649(18) Uani 1 1 d . . .
C22 C 0.3145(6) 0.4080(6) 0.1128(7) 0.083(2) Uani 1 1 d . . .
H22 H 0.3483 0.4731 0.1145 0.100 Uiso 1 1 calc R . .
C3 C 0.5609(8) 0.2082(6) 0.6285(6) 0.084(2) Uani 1 1 d . . .
H3 H 0.6042 0.2454 0.7009 0.101 Uiso 1 1 calc R . .
C8 C 0.5716(6) -0.0244(6) 0.2870(7) 0.080(2) Uani 1 1 d . . .
H8 H 0.6166 -0.0682 0.2419 0.096 Uiso 1 1 calc R . .
C37 C 0.7486(8) 0.4341(6) 0.2130(6) 0.092(2) Uani 1 1 d . . .
H37 H 0.6994 0.3627 0.1901 0.111 Uiso 1 1 calc R . .
C25 C 0.3314(7) 0.4853(5) 0.3055(8) 0.091(2) Uani 1 1 d . . .
H25 H 0.3649 0.5531 0.3136 0.109 Uiso 1 1 calc R . .
C2 C 0.4204(6) 0.2187(5) 0.5857(5) 0.0700(19) Uani 1 1 d . . .
H2 H 0.3737 0.2625 0.6293 0.084 Uiso 1 1 calc R . .
C21 C 0.2824(6) 0.3211(6) 0.0219(6) 0.076(2) Uani 1 1 d . . .
H21 H 0.2948 0.3271 -0.0384 0.092 Uiso 1 1 calc R . .
O2 O 0.1129(3) -0.0621(2) 0.1118(2) 0.0362(7) Uani 1 1 d . . .
Mg1 Mg 0.0000 0.0000 0.0000 0.0312(5) Uani 1 2 d S . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.346(3) . ?
Dy1 O1 2.266(3) . ?
Dy1 O4 2.307(3) . ?
Dy1 N2 2.520(4) . ?
Dy1 N3 2.521(4) . ?
Dy1 N1 2.497(4) . ?
Dy1 N4 2.539(4) . ?
Dy1 O2 2.343(3) . ?
Dy1 Mg1 3.1902(4) . ?
Cl2 C37 1.749(8) . ?
Cl1 C37 1.728(7) . ?
Cl3 C37 1.700(7) . ?
O3 C19 1.321(5) . ?
O3 Mg1 2.072(3) . ?
O1 C1 1.326(6) . ?
C19 C20 1.372(7) . ?
C19 C24 1.422(7) . ?
O4 C28 1.325(5) . ?
O4 Mg1 2.065(3) . ?
N2 C15 1.358(6) . ?
N2 C18 1.309(6) . ?
C14 C16 1.396(8) . ?
C14 C15 1.428(6) . ?
C14 C13 1.399(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.400(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.341(8) . ?
C17 C18 1.403(7) . ?
N3 C24 1.366(6) . ?
N3 C27 1.316(7) . ?
N1 C9 1.316(7) . ?
N1 C6 1.359(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.407(7) . ?
C30 C31 1.351(8) . ?
C36 H36 0.9300 . ?
C36 N4 1.309(6) . ?
C36 C35 1.401(7) . ?
N4 C33 1.365(6) . ?
C24 C23 1.424(7) . ?
C16 H16 0.9300 . ?
C28 C29 1.371(6) . ?
C28 C33 1.415(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.398(9) . ?
C10 C15 1.435(7) . ?
C10 C11 1.363(7) . ?
C10 O2 1.321(5) . ?
C32 C31 1.399(7) . ?
C32 C33 1.424(6) . ?
C32 C34 1.393(8) . ?
C29 H29 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.419(8) . ?
C31 H31 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.355(8) . ?
C7 H7 0.9300 . ?
C7 C5 1.372(10) . ?
C7 C8 1.358(10) . ?
C5 C4 1.420(10) . ?
C5 C6 1.411(7) . ?
C1 C6 1.424(8) . ?
C1 C2 1.384(8) . ?
C26 H26 0.9300 . ?
C26 C25 1.334(10) . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.404(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.349(8) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.309(10) . ?
C35 H35 0.9300 . ?
C23 C22 1.398(9) . ?
C23 C25 1.405(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.341(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.422(9) . ?
C8 H8 0.9300 . ?
C37 H37 0.9800 . ?
C25 H25 0.9300 . ?
C2 H2 0.9300 . ?
C21 H21 0.9300 . ?
O2 Mg1 2.116(3) . ?
Mg1 Dy1 3.1902(4) 2 ?
Mg1 O3 2.072(3) 2 ?
Mg1 O4 2.065(3) 2 ?
Mg1 O2 2.116(3) 2 ?

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
O3 Dy1 N2 130.97(12) . . ?
O3 Dy1 N3 66.06(13) . . ?
O3 Dy1 N1 92.27(12) . . ?
O3 Dy1 N4 119.34(11) . . ?
O3 Dy1 Mg1 40.47(7) . . ?
O1 Dy1 O3 140.27(12) . . ?
O1 Dy1 O4 141.05(12) . . ?
O1 Dy1 N2 84.89(13) . . ?
O1 Dy1 N3 79.51(14) . . ?
O1 Dy1 N1 67.80(14) . . ?
O1 Dy1 N4 75.26(13) . . ?
O1 Dy1 O2 136.19(11) . . ?
O1 Dy1 Mg1 177.74(9) . . ?
O4 Dy1 O3 69.58(10) . . ?
O4 Dy1 N2 84.32(11) . . ?
O4 Dy1 N3 103.52(12) . . ?
O4 Dy1 N1 149.37(14) . . ?
O4 Dy1 N4 66.36(12) . . ?
O4 Dy1 O2 70.96(10) . . ?
O4 Dy1 Mg1 40.24(8) . . ?
N2 Dy1 N3 162.92(14) . . ?
N2 Dy1 N4 83.21(12) . . ?
N2 Dy1 Mg1 93.64(9) . . ?
N3 Dy1 N4 86.11(13) . . ?
N3 Dy1 Mg1 102.15(10) . . ?
N1 Dy1 N2 90.25(12) . . ?
N1 Dy1 N3 90.28(13) . . ?
N1 Dy1 N4 142.91(14) . . ?
N1 Dy1 Mg1 110.54(11) . . ?
N4 Dy1 Mg1 106.30(9) . . ?
O2 Dy1 O3 65.73(10) . . ?
O2 Dy1 N2 66.76(12) . . ?
O2 Dy1 N3 130.01(13) . . ?
O2 Dy1 N1 79.18(13) . . ?
O2 Dy1 N4 129.54(11) . . ?
O2 Dy1 Mg1 41.55(7) . . ?
C19 O3 Dy1 123.5(3) . . ?
C19 O3 Mg1 134.4(3) . . ?
Mg1 O3 Dy1 92.22(11) . . ?
C1 O1 Dy1 122.0(4) . . ?
O3 C19 C20 124.4(5) . . ?
O3 C19 C24 117.6(4) . . ?
C20 C19 C24 118.0(5) . . ?
C28 O4 Dy1 124.0(3) . . ?
C28 O4 Mg1 142.0(3) . . ?
Mg1 O4 Dy1 93.56(11) . . ?
C15 N2 Dy1 114.1(3) . . ?
C18 N2 Dy1 127.6(4) . . ?
C18 N2 C15 118.0(4) . . ?
C16 C14 C15 115.3(5) . . ?
C16 C14 C13 125.7(5) . . ?
C13 C14 C15 118.9(5) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(6) . . ?
C18 C17 H17 120.7 . . ?
C24 N3 Dy1 115.7(3) . . ?
C27 N3 Dy1 125.6(4) . . ?
C27 N3 C24 118.6(5) . . ?
C9 N1 Dy1 127.9(4) . . ?
C9 N1 C6 118.0(5) . . ?
C6 N1 Dy1 114.0(3) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C31 C30 C29 121.8(5) . . ?
N4 C36 H36 118.4 . . ?
N4 C36 C35 123.2(5) . . ?
C35 C36 H36 118.4 . . ?
C36 N4 Dy1 127.3(3) . . ?
C36 N4 C33 118.2(4) . . ?
C33 N4 Dy1 114.4(3) . . ?
C19 C24 C23 120.6(6) . . ?
N3 C24 C19 117.1(4) . . ?
N3 C24 C23 122.3(5) . . ?
C14 C16 H16 119.1 . . ?
C17 C16 C14 121.7(5) . . ?
C17 C16 H16 119.1 . . ?
O4 C28 C29 123.5(5) . . ?
O4 C28 C33 117.9(4) . . ?
C29 C28 C33 118.6(4) . . ?
N3 C27 H27 118.8 . . ?
N3 C27 C26 122.4(7) . . ?
C26 C27 H27 118.8 . . ?
C11 C10 C15 117.5(5) . . ?
O2 C10 C15 118.5(4) . . ?
O2 C10 C11 124.0(5) . . ?
C31 C32 C33 118.3(5) . . ?
C34 C32 C31 124.7(5) . . ?
C34 C32 C33 117.0(5) . . ?
N2 C15 C14 122.8(5) . . ?
N2 C15 C10 116.8(4) . . ?
C14 C15 C10 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
N1 C9 H9 118.5 . . ?
N1 C9 C8 123.1(6) . . ?
C8 C9 H9 118.5 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C5 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C8 C7 C5 121.5(6) . . ?
C7 C5 C4 124.8(6) . . ?
C7 C5 C6 117.1(7) . . ?
C6 C5 C4 118.0(7) . . ?
N4 C33 C28 117.2(4) . . ?
N4 C33 C32 122.0(5) . . ?
C28 C33 C32 120.8(4) . . ?
O1 C1 C6 118.7(5) . . ?
O1 C1 C2 123.2(6) . . ?
C2 C1 C6 118.1(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.6(7) . . ?
C25 C26 H26 120.2 . . ?
N2 C18 C17 123.3(6) . . ?
N2 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(6) . . ?
C12 C11 H11 119.2 . . ?
C32 C34 H34 119.9 . . ?
C35 C34 C32 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4 119.8 . . ?
N1 C6 C5 122.6(6) . . ?
N1 C6 C1 116.3(4) . . ?
C5 C6 C1 121.1(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C22 C23 C24 118.3(6) . . ?
C22 C23 C25 126.0(6) . . ?
C25 C23 C24 115.6(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C4 C3 H3 118.4 . . ?
C4 C3 C2 123.1(7) . . ?
C2 C3 H3 118.4 . . ?
C9 C8 H8 121.2 . . ?
C7 C8 C9 117.7(7) . . ?
C7 C8 H8 121.2 . . ?
Cl2 C37 H37 108.7 . . ?
Cl1 C37 Cl2 108.5(4) . . ?
Cl1 C37 H37 108.7 . . ?
Cl3 C37 Cl2 111.5(4) . . ?
Cl3 C37 Cl1 110.8(4) . . ?
Cl3 C37 H37 108.7 . . ?
C26 C25 C23 121.4(6) . . ?
C26 C25 H25 119.3 . . ?
C23 C25 H25 119.3 . . ?
C1 C2 C3 119.2(7) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(6) . . ?
C22 C21 H21 119.0 . . ?
C10 O2 Dy1 120.2(3) . . ?
C10 O2 Mg1 132.8(3) . . ?
Mg1 O2 Dy1 91.21(11) . . ?
Dy1 Mg1 Dy1 180.000(11) . 2 ?
O3 Mg1 Dy1 132.69(9) 2 . ?
O3 Mg1 Dy1 47.31(9) . . ?
O3 Mg1 Dy1 47.31(9) 2 2 ?
O3 Mg1 Dy1 132.69(9) . 2 ?
O3 Mg1 O3 180.0(3) . 2 ?
O3 Mg1 O2 105.18(11) . 2 ?
O3 Mg1 O2 74.82(11) 2 2 ?
O3 Mg1 O2 105.18(11) 2 . ?
O3 Mg1 O2 74.82(11) . . ?
O4 Mg1 Dy1 133.80(7) 2 . ?
O4 Mg1 Dy1 133.80(7) . 2 ?
O4 Mg1 Dy1 46.20(7) 2 2 ?
O4 Mg1 Dy1 46.20(7) . . ?
O4 Mg1 O3 100.15(12) 2 . ?
O4 Mg1 O3 79.85(12) . . ?
O4 Mg1 O3 100.15(12) . 2 ?
O4 Mg1 O3 79.85(12) 2 2 ?
O4 Mg1 O4 180.00(15) 2 . ?
O4 Mg1 O2 80.39(12) . . ?
O4 Mg1 O2 99.61(12) 2 . ?
O4 Mg1 O2 99.61(12) . 2 ?
O4 Mg1 O2 80.39(12) 2 2 ?
O2 Mg1 Dy1 47.24(8) 2 2 ?
O2 Mg1 Dy1 132.76(8) . 2 ?
O2 Mg1 Dy1 132.76(8) 2 . ?
O2 Mg1 Dy1 47.24(8) . . ?
O2 Mg1 O2 180.00(13) 2 . ?

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
Dy1 O3 C19 C20 179.2(3) . . . . ?
Dy1 O3 C19 C24 0.3(5) . . . . ?
Dy1 O3 Mg1 Dy1 180.0 . . . 2 ?
Dy1 O3 Mg1 O3 -9(100) . . . 2 ?
Dy1 O3 Mg1 O4 -142.33(11) . . . 2 ?
Dy1 O3 Mg1 O4 37.67(11) . . . . ?
Dy1 O3 Mg1 O2 -45.03(11) . . . . ?
Dy1 O3 Mg1 O2 134.97(11) . . . 2 ?
Dy1 O1 C1 C6 -9.9(6) . . . . ?
Dy1 O1 C1 C2 168.1(4) . . . . ?
Dy1 O4 C28 C29 -179.4(4) . . . . ?
Dy1 O4 C28 C33 1.2(6) . . . . ?
Dy1 O4 Mg1 Dy1 180.0 . . . 2 ?
Dy1 O4 Mg1 O3 -38.49(11) . . . . ?
Dy1 O4 Mg1 O3 141.51(11) . . . 2 ?
Dy1 O4 Mg1 O4 132.34(12) . . . 2 ?
Dy1 O4 Mg1 O2 -142.35(11) . . . 2 ?
Dy1 O4 Mg1 O2 37.65(11) . . . . ?
Dy1 N2 C15 C14 170.4(3) . . . . ?
Dy1 N2 C15 C10 -10.7(4) . . . . ?
Dy1 N2 C18 C17 -173.3(4) . . . . ?
Dy1 N3 C24 C19 -2.5(5) . . . . ?
Dy1 N3 C24 C23 179.4(4) . . . . ?
Dy1 N3 C27 C26 -178.8(5) . . . . ?
Dy1 N1 C9 C8 174.3(4) . . . . ?
Dy1 N1 C6 C5 -174.1(4) . . . . ?
Dy1 N1 C6 C1 6.9(5) . . . . ?
Dy1 N4 C33 C28 -2.6(5) . . . . ?
Dy1 N4 C33 C32 177.8(3) . . . . ?
Dy1 O2 Mg1 Dy1 180.0 . . . 2 ?
Dy1 O2 Mg1 O3 45.09(11) . . . . ?
Dy1 O2 Mg1 O3 -134.91(11) . . . 2 ?
Dy1 O2 Mg1 O4 -36.91(11) . . . . ?
Dy1 O2 Mg1 O4 143.09(11) . . . 2 ?
Dy1 O2 Mg1 O2 -102(100) . . . 2 ?
O3 Dy1 O1 C1 -55.3(4) . . . . ?
O3 Dy1 O4 C28 -139.0(4) . . . . ?
O3 Dy1 O4 Mg1 35.26(11) . . . . ?
O3 Dy1 N2 C15 29.0(3) . . . . ?
O3 Dy1 N2 C18 -157.9(3) . . . . ?
O3 Dy1 N3 C24 1.9(3) . . . . ?
O3 Dy1 N3 C27 -177.6(5) . . . . ?
O3 Dy1 N1 C9 -38.7(5) . . . . ?
O3 Dy1 N1 C6 136.2(3) . . . . ?
O3 Dy1 N4 C36 -133.4(4) . . . . ?
O3 Dy1 N4 C33 49.1(3) . . . . ?
O3 Dy1 O2 C10 175.5(3) . . . . ?
O3 Dy1 O2 Mg1 -41.46(10) . . . . ?
O3 Dy1 Mg1 Dy1 -160(11) . . . 2 ?
O3 Dy1 Mg1 O3 180.0 . . . 2 ?
O3 Dy1 Mg1 O4 -123.54(17) . . . . ?
O3 Dy1 Mg1 O4 56.46(17) . . . 2 ?
O3 Dy1 Mg1 O2 -68.42(16) . . . 2 ?
O3 Dy1 Mg1 O2 111.58(16) . . . . ?
O3 C19 C20 C21 179.8(4) . . . . ?
O3 C19 C24 N3 1.6(6) . . . . ?
O3 C19 C24 C23 179.7(4) . . . . ?
O1 Dy1 O3 C19 -33.4(4) . . . . ?
O1 Dy1 O3 Mg1 176.69(14) . . . . ?
O1 Dy1 O4 C28 8.6(4) . . . . ?
O1 Dy1 O4 Mg1 -177.10(15) . . . . ?
O1 Dy1 N2 C15 -131.9(3) . . . . ?
O1 Dy1 N2 C18 41.2(4) . . . . ?
O1 Dy1 N3 C24 161.6(3) . . . . ?
O1 Dy1 N3 C27 -17.9(4) . . . . ?
O1 Dy1 N1 C9 176.7(5) . . . . ?
O1 Dy1 N1 C6 -8.4(3) . . . . ?
O1 Dy1 N4 C36 6.4(4) . . . . ?
O1 Dy1 N4 C33 -171.0(3) . . . . ?
O1 Dy1 O2 C10 37.1(3) . . . . ?
O1 Dy1 O2 Mg1 -179.94(13) . . . . ?
O1 Dy1 Mg1 Dy1 89(11) . . . 2 ?
O1 Dy1 Mg1 O3 -110(2) . . . . ?
O1 Dy1 Mg1 O3 70(2) . . . 2 ?
O1 Dy1 Mg1 O4 126(2) . . . . ?
O1 Dy1 Mg1 O4 -54(2) . . . 2 ?
O1 Dy1 Mg1 O2 1(2) . . . . ?
O1 Dy1 Mg1 O2 -179(100) . . . 2 ?
O1 C1 C6 N1 1.0(7) . . . . ?
O1 C1 C6 C5 -178.0(4) . . . . ?
O1 C1 C2 C3 179.0(5) . . . . ?
C19 O3 Mg1 Dy1 -144.2(5) . . . . ?
C19 O3 Mg1 Dy1 35.8(5) . . . 2 ?
C19 O3 Mg1 O3 -154(100) . . . 2 ?
C19 O3 Mg1 O4 73.5(4) . . . 2 ?
C19 O3 Mg1 O4 -106.5(4) . . . . ?
C19 O3 Mg1 O2 170.8(4) . . . . ?
C19 O3 Mg1 O2 -9.2(4) . . . 2 ?
C19 C20 C21 C22 0.8(9) . . . . ?
C19 C24 C23 C22 0.2(7) . . . . ?
C19 C24 C23 C25 -178.4(5) . . . . ?
O4 Dy1 O3 C19 114.8(3) . . . . ?
O4 Dy1 O3 Mg1 -35.07(11) . . . . ?
O4 Dy1 O1 C1 176.4(3) . . . . ?
O4 Dy1 N2 C15 85.6(3) . . . . ?
O4 Dy1 N2 C18 -101.4(4) . . . . ?
O4 Dy1 N3 C24 -58.1(3) . . . . ?
O4 Dy1 N3 C27 122.4(4) . . . . ?
O4 Dy1 N1 C9 13.1(6) . . . . ?
O4 Dy1 N1 C6 -172.0(3) . . . . ?
O4 Dy1 N4 C36 179.7(5) . . . . ?
O4 Dy1 N4 C33 2.2(3) . . . . ?
O4 Dy1 O2 C10 -108.9(3) . . . . ?
O4 Dy1 O2 Mg1 34.10(10) . . . . ?
O4 Dy1 Mg1 Dy1 -37(11) . . . 2 ?
O4 Dy1 Mg1 O3 -56.46(17) . . . 2 ?
O4 Dy1 Mg1 O3 123.54(17) . . . . ?
O4 Dy1 Mg1 O4 180.0 . . . 2 ?
O4 Dy1 Mg1 O2 -124.88(17) . . . . ?
O4 Dy1 Mg1 O2 55.12(17) . . . 2 ?
O4 C28 C29 C30 179.6(5) . . . . ?
O4 C28 C33 N4 1.1(6) . . . . ?
O4 C28 C33 C32 -179.3(4) . . . . ?
N2 Dy1 O3 C19 177.2(3) . . . . ?
N2 Dy1 O3 Mg1 27.33(18) . . . . ?
N2 Dy1 O1 C1 101.9(4) . . . . ?
N2 Dy1 O4 C28 83.3(3) . . . . ?
N2 Dy1 O4 Mg1 -102.49(14) . . . . ?
N2 Dy1 N3 C24 -174.0(3) . . . . ?
N2 Dy1 N3 C27 6.5(7) . . . . ?
N2 Dy1 N1 C9 92.3(5) . . . . ?
N2 Dy1 N1 C6 -92.8(3) . . . . ?
N2 Dy1 N4 C36 92.9(4) . . . . ?
N2 Dy1 N4 C33 -84.5(3) . . . . ?
N2 Dy1 O2 C10 -16.9(3) . . . . ?
N2 Dy1 O2 Mg1 126.06(13) . . . . ?
N2 Dy1 Mg1 Dy1 40(11) . . . 2 ?
N2 Dy1 Mg1 O3 -159.67(14) . . . . ?
N2 Dy1 Mg1 O3 20.33(14) . . . 2 ?
N2 Dy1 Mg1 O4 -103.22(15) . . . 2 ?
N2 Dy1 Mg1 O4 76.78(15) . . . . ?
N2 Dy1 Mg1 O2 -48.10(13) . . . . ?
N2 Dy1 Mg1 O2 131.90(13) . . . 2 ?
C14 C13 C12 C11 -0.7(9) . . . . ?
C20 C19 C24 N3 -177.4(4) . . . . ?
C20 C19 C24 C23 0.8(6) . . . . ?
N3 Dy1 O3 C19 -1.2(3) . . . . ?
N3 Dy1 O3 Mg1 -151.07(15) . . . . ?
N3 Dy1 O1 C1 -85.1(4) . . . . ?
N3 Dy1 O4 C28 -81.3(4) . . . . ?
N3 Dy1 O4 Mg1 92.92(14) . . . . ?
N3 Dy1 N2 C15 -155.9(4) . . . . ?
N3 Dy1 N2 C18 17.1(6) . . . . ?
N3 Dy1 N1 C9 -104.8(5) . . . . ?
N3 Dy1 N1 C6 70.2(3) . . . . ?
N3 Dy1 N4 C36 -73.7(4) . . . . ?
N3 Dy1 N4 C33 108.8(3) . . . . ?
N3 Dy1 O2 C10 159.2(3) . . . . ?
N3 Dy1 O2 Mg1 -57.81(16) . . . . ?
N3 Dy1 Mg1 Dy1 -133(11) . . . 2 ?
N3 Dy1 Mg1 O3 26.89(15) . . . . ?
N3 Dy1 Mg1 O3 -153.11(15) . . . 2 ?
N3 Dy1 Mg1 O4 -96.65(16) . . . . ?
N3 Dy1 Mg1 O4 83.35(16) . . . 2 ?
N3 Dy1 Mg1 O2 -41.53(14) . . . 2 ?
N3 Dy1 Mg1 O2 138.47(14) . . . . ?
N3 C24 C23 C22 178.3(5) . . . . ?
N3 C24 C23 C25 -0.4(8) . . . . ?
N3 C27 C26 C25 -0.8(11) . . . . ?
N1 Dy1 O3 C19 -90.5(3) . . . . ?
N1 Dy1 O3 Mg1 119.64(13) . . . . ?
N1 Dy1 O1 C1 9.6(3) . . . . ?
N1 Dy1 O4 C28 164.1(3) . . . . ?
N1 Dy1 O4 Mg1 -21.7(3) . . . . ?
N1 Dy1 N2 C15 -64.2(3) . . . . ?
N1 Dy1 N2 C18 108.8(4) . . . . ?
N1 Dy1 N3 C24 94.2(3) . . . . ?
N1 Dy1 N3 C27 -85.2(4) . . . . ?
N1 Dy1 N4 C36 11.6(5) . . . . ?
N1 Dy1 N4 C33 -165.9(3) . . . . ?
N1 Dy1 O2 C10 78.0(3) . . . . ?
N1 Dy1 O2 Mg1 -138.95(13) . . . . ?
N1 Dy1 Mg1 Dy1 132(11) . . . 2 ?
N1 Dy1 Mg1 O3 -68.04(15) . . . . ?
N1 Dy1 Mg1 O3 111.96(15) . . . 2 ?
N1 Dy1 Mg1 O4 168.41(16) . . . . ?
N1 Dy1 Mg1 O4 -11.59(16) . . . 2 ?
N1 Dy1 Mg1 O2 43.53(15) . . . . ?
N1 Dy1 Mg1 O2 -136.47(15) . . . 2 ?
N1 C9 C8 C7 -0.3(9) . . . . ?
C36 N4 C33 C28 179.7(5) . . . . ?
C36 N4 C33 C32 0.1(7) . . . . ?
N4 Dy1 O3 C19 69.3(3) . . . . ?
N4 Dy1 O3 Mg1 -80.63(15) . . . . ?
N4 Dy1 O1 C1 -173.8(4) . . . . ?
N4 Dy1 O4 C28 -1.8(3) . . . . ?
N4 Dy1 O4 Mg1 172.46(16) . . . . ?
N4 Dy1 N2 C15 152.4(3) . . . . ?
N4 Dy1 N2 C18 -34.6(4) . . . . ?
N4 Dy1 N3 C24 -122.7(3) . . . . ?
N4 Dy1 N3 C27 57.8(4) . . . . ?
N4 Dy1 N1 C9 171.3(4) . . . . ?
N4 Dy1 N1 C6 -13.7(4) . . . . ?
N4 Dy1 O2 C10 -75.5(3) . . . . ?
N4 Dy1 O2 Mg1 67.49(16) . . . . ?
N4 Dy1 Mg1 Dy1 -44(11) . . . 2 ?
N4 Dy1 Mg1 O3 116.35(15) . . . . ?
N4 Dy1 Mg1 O3 -63.65(15) . . . 2 ?
N4 Dy1 Mg1 O4 172.81(16) . . . 2 ?
N4 Dy1 Mg1 O4 -7.19(16) . . . . ?
N4 Dy1 Mg1 O2 -132.07(14) . . . . ?
N4 Dy1 Mg1 O2 47.93(14) . . . 2 ?
N4 C36 C35 C34 0.1(9) . . . . ?
C24 C19 C20 C21 -1.3(7) . . . . ?
C24 N3 C27 C26 1.7(8) . . . . ?
C24 C23 C22 C21 -0.7(9) . . . . ?
C24 C23 C25 C26 1.4(10) . . . . ?
C16 C14 C15 N2 4.3(6) . . . . ?
C16 C14 C15 C10 -174.5(4) . . . . ?
C16 C14 C13 C12 176.8(5) . . . . ?
C16 C17 C18 N2 3.2(8) . . . . ?
C28 O4 Mg1 Dy1 172.3(6) . . . . ?
C28 O4 Mg1 Dy1 -7.7(6) . . . 2 ?
C28 O4 Mg1 O3 -46.2(5) . . . 2 ?
C28 O4 Mg1 O3 133.8(5) . . . . ?
C28 O4 Mg1 O4 -55.4(5) . . . 2 ?
C28 O4 Mg1 O2 29.9(5) . . . 2 ?
C28 O4 Mg1 O2 -150.1(5) . . . . ?
C27 N3 C24 C19 177.0(4) . . . . ?
C27 N3 C24 C23 -1.1(7) . . . . ?
C27 C26 C25 C23 -0.8(12) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C10 O2 Mg1 Dy1 134.9(4) . . . . ?
C10 O2 Mg1 Dy1 -45.1(4) . . . 2 ?
C10 O2 Mg1 O3 180.0(4) . . . . ?
C10 O2 Mg1 O3 0.0(4) . . . 2 ?
C10 O2 Mg1 O4 98.0(4) . . . . ?
C10 O2 Mg1 O4 -82.0(4) . . . 2 ?
C10 O2 Mg1 O2 33(100) . . . 2 ?
C32 C34 C35 C36 -1.4(9) . . . . ?
C15 N2 C18 C17 -0.5(7) . . . . ?
C15 C14 C16 C17 -1.5(7) . . . . ?
C15 C14 C13 C12 -1.7(7) . . . . ?
C15 C10 C11 C12 1.7(7) . . . . ?
C15 C10 O2 Dy1 18.5(5) . . . . ?
C15 C10 O2 Mg1 -106.5(4) . . . . ?
C29 C30 C31 C32 -1.3(9) . . . . ?
C29 C28 C33 N4 -178.3(4) . . . . ?
C29 C28 C33 C32 1.3(7) . . . . ?
C9 N1 C6 C5 1.4(7) . . . . ?
C9 N1 C6 C1 -177.6(5) . . . . ?
C31 C30 C29 C28 1.1(9) . . . . ?
C31 C32 C33 N4 178.0(4) . . . . ?
C31 C32 C33 C28 -1.6(7) . . . . ?
C31 C32 C34 C35 -177.4(5) . . . . ?
C13 C14 C16 C17 179.9(5) . . . . ?
C13 C14 C15 N2 -177.0(4) . . . . ?
C13 C14 C15 C10 4.2(6) . . . . ?
C7 C5 C4 C3 -179.8(7) . . . . ?
C7 C5 C6 N1 -1.5(8) . . . . ?
C7 C5 C6 C1 177.4(5) . . . . ?
C5 C7 C8 C9 0.1(10) . . . . ?
C5 C4 C3 C2 0.7(11) . . . . ?
C33 C28 C29 C30 -1.0(8) . . . . ?
C33 C32 C31 C30 1.6(8) . . . . ?
C33 C32 C34 C35 1.9(8) . . . . ?
C18 N2 C15 C14 -3.4(6) . . . . ?
C18 N2 C15 C10 175.5(4) . . . . ?
C18 C17 C16 C14 -2.0(8) . . . . ?
C11 C10 C15 N2 176.9(4) . . . . ?
C11 C10 C15 C14 -4.2(6) . . . . ?
C11 C10 O2 Dy1 -162.4(4) . . . . ?
C11 C10 O2 Mg1 72.6(5) . . . . ?
C34 C32 C31 C30 -179.2(6) . . . . ?
C34 C32 C33 N4 -1.3(7) . . . . ?
C34 C32 C33 C28 179.1(5) . . . . ?
C4 C5 C6 N1 178.5(5) . . . . ?
C4 C5 C6 C1 -2.5(8) . . . . ?
C4 C3 C2 C1 0.8(10) . . . . ?
C6 N1 C9 C8 -0.5(8) . . . . ?
C6 C5 C4 C3 0.2(10) . . . . ?
C6 C1 C2 C3 -3.0(8) . . . . ?
C35 C36 N4 Dy1 -176.9(4) . . . . ?
C35 C36 N4 C33 0.5(8) . . . . ?
C23 C22 C21 C20 0.2(10) . . . . ?
C22 C23 C25 C26 -177.2(7) . . . . ?
C8 C7 C5 C4 -179.3(6) . . . . ?
C8 C7 C5 C6 0.7(10) . . . . ?
C25 C23 C22 C21 177.8(7) . . . . ?
C2 C1 C6 N1 -177.1(4) . . . . ?
C2 C1 C6 C5 4.0(8) . . . . ?
O2 Dy1 O3 C19 -167.5(3) . . . . ?
O2 Dy1 O3 Mg1 42.58(10) . . . . ?
O2 Dy1 O1 C1 53.7(4) . . . . ?
O2 Dy1 O4 C28 150.6(4) . . . . ?
O2 Dy1 O4 Mg1 -35.14(11) . . . . ?
O2 Dy1 N2 C15 13.9(3) . . . . ?
O2 Dy1 N2 C18 -173.0(4) . . . . ?
O2 Dy1 N3 C24 18.2(4) . . . . ?
O2 Dy1 N3 C27 -161.3(4) . . . . ?
O2 Dy1 N1 C9 26.0(5) . . . . ?
O2 Dy1 N1 C6 -159.0(3) . . . . ?
O2 Dy1 N4 C36 145.1(4) . . . . ?
O2 Dy1 N4 C33 -32.4(4) . . . . ?
O2 Dy1 Mg1 Dy1 88(11) . . . 2 ?
O2 Dy1 Mg1 O3 -111.58(16) . . . . ?
O2 Dy1 Mg1 O3 68.42(16) . . . 2 ?
O2 Dy1 Mg1 O4 124.88(17) . . . . ?
O2 Dy1 Mg1 O4 -55.12(17) . . . 2 ?
O2 Dy1 Mg1 O2 180.0 . . . 2 ?
O2 C10 C15 N2 -3.9(5) . . . . ?
O2 C10 C15 C14 175.0(4) . . . . ?
O2 C10 C11 C12 -177.4(4) . . . . ?
Mg1 Dy1 O3 C19 149.9(3) . . . . ?
Mg1 Dy1 O1 C1 53(3) . . . . ?
Mg1 Dy1 O4 C28 -174.3(4) . . . . ?
Mg1 Dy1 N2 C15 46.4(3) . . . . ?
Mg1 Dy1 N2 C18 -140.6(4) . . . . ?
Mg1 Dy1 N3 C24 -16.9(3) . . . . ?
Mg1 Dy1 N3 C27 163.7(4) . . . . ?
Mg1 Dy1 N1 C9 -1.7(5) . . . . ?
Mg1 Dy1 N1 C6 173.3(3) . . . . ?
Mg1 Dy1 N4 C36 -175.3(4) . . . . ?
Mg1 Dy1 N4 C33 7.3(3) . . . . ?
Mg1 Dy1 O2 C10 -143.0(3) . . . . ?
Mg1 O3 C19 C20 -45.3(6) . . . . ?
Mg1 O3 C19 C24 135.8(4) . . . . ?
Mg1 O4 C28 C29 10.0(8) . . . . ?
Mg1 O4 C28 C33 -169.5(3) . . . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1542700'
_audit_update_record             
;
2017-04-06 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_audit_creation_date             2016-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C72 H48 Ca Dy2 N8 O8'
_chemical_formula_sum            'C72 H48 Ca Dy2 N8 O8'
_chemical_formula_weight         1518.26
_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'
O O 0.0106 0.0060 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.8150(5)
_cell_length_b                   12.3837(6)
_cell_length_c                   14.0362(5)
_cell_angle_alpha                97.094(3)
_cell_angle_beta                 114.133(4)
_cell_angle_gamma                112.036(4)
_cell_volume                     1641.58(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1824
_cell_measurement_theta_min      3.0081
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             752
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13743
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00   38.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega   48.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  178.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   23.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -62.00  -36.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040 -178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00   49.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   38.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -24.00   14.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega  -88.00    6.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -38.0000 -150.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0622862000
_diffrn_orient_matrix_UB_12      0.0512038000
_diffrn_orient_matrix_UB_13      0.0105516000
_diffrn_orient_matrix_UB_21      0.0308621000
_diffrn_orient_matrix_UB_22      -0.0390435000
_diffrn_orient_matrix_UB_23      -0.0014596000
_diffrn_orient_matrix_UB_31      -0.0268824000
_diffrn_orient_matrix_UB_32      -0.0114024000
_diffrn_orient_matrix_UB_33      -0.0576253000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6092
_reflns_number_total             7484
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0944P)²+0.5313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C30(H30), C16(H16), C12(H12), C29(H29), C13(H13), C17(H17),
 C26(H26), C28(H28), C25(H25), C9(H9), C7(H7), C35(H35), C2(H2), C3(H3), C8(H8),
  C19(H19), C24(H24), C4(H4), C34(H34), C33(H33), C21(H21), C20(H20), C1A(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.00006(3) 0.69332(2) 0.196741(19) 0.04713(12) Uani 1 d . . 1 . . .
Ca1 Ca 0.0000 0.5000 0.0000 0.0446(3) Uani 1 d . . 2 S T P
O4 O 0.0667(4) 0.5164(3) -0.1337(3) 0.0488(9) Uani 1 d . . 1 . . .
O2 O -0.0852(5) 0.6402(4) 0.0055(3) 0.0569(10) Uani 1 d . . 1 . . .
O3 O 0.1690(4) 0.6682(4) 0.1645(4) 0.0619(11) Uani 1 d . . 1 . . .
O1 O -0.0288(7) 0.7992(5) 0.3197(4) 0.0815(16) Uani 1 d . . 1 . . .
N2 N -0.0898(5) 0.8326(4) 0.1082(4) 0.0543(12) Uani 1 d . . 1 . . .
C6 C 0.0646(9) 0.7130(7) 0.4512(6) 0.074(2) Uani 1 d . . 1 . . .
C15 C -0.1290(6) 0.8111(5) 0.0001(5) 0.0488(13) Uani 1 d . . 1 . . .
N4 N 0.2429(6) 0.4447(5) -0.1594(5) 0.0621(13) Uani 1 d . . 1 . . .
N1 N 0.0917(7) 0.6554(5) 0.3783(5) 0.0699(16) Uani 1 d . . 1 . . .
C14 C -0.1741(7) 0.8850(7) -0.0587(6) 0.0629(17) Uani 1 d . . 1 . . .
C11 C -0.1644(8) 0.6851(8) -0.1622(6) 0.0706(19) Uani 1 d . . 1 . . .
H11 H -0.1604 0.6197 -0.1986 0.085 Uiso 1 calc . . 1 R . .
N3 N 0.2415(6) 0.8817(5) 0.3011(4) 0.0651(16) Uani 1 d . . 1 . . .
C30 C 0.4343(10) 0.7809(9) -0.0940(11) 0.117(4) Uani 1 d . . 1 . . .
H30 H 0.5162 0.8409 -0.0872 0.141 Uiso 1 calc . . 1 R . .
C10 C -0.1259(6) 0.7063(6) -0.0541(5) 0.0513(13) Uani 1 d . . 1 . . .
C16 C -0.1774(8) 0.9827(7) -0.0005(8) 0.079(2) Uani 1 d . . 1 . . .
H16 H -0.2061 1.0339 -0.0358 0.095 Uiso 1 calc . . 1 R . .
C18 C 0.2990(7) 0.7617(7) 0.2057(6) 0.0658(18) Uani 1 d . . 1 . . .
C23 C 0.4742(10) 0.9731(9) 0.3241(8) 0.097(3) Uani 1 d . . 1 . . .
C1 C -0.0071(10) 0.7850(7) 0.4135(6) 0.081(2) Uani 1 d . . 1 . . .
C27 C 0.1839(6) 0.6036(5) -0.1205(5) 0.0481(12) Uani 1 d . . 1 . . .
C5 C 0.1001(12) 0.6961(9) 0.5575(7) 0.105(4) Uani 1 d . . 1 . . .
C22 C 0.3386(7) 0.8755(6) 0.2773(5) 0.0658(19) Uani 1 d . . 1 . . .
C12 C -0.2097(10) 0.7564(10) -0.2215(7) 0.084(2) Uani 1 d . . 1 . . .
H12 H -0.2361 0.7371 -0.2961 0.101 Uiso 1 calc . . 1 R . .
C31 C 0.2809(6) 0.5693(6) -0.1317(5) 0.0572(15) Uani 1 d . . 1 . . .
C29 C 0.3447(9) 0.8159(7) -0.0805(10) 0.102(3) Uani 1 d . . 1 . . .
H29 H 0.3663 0.8986 -0.0621 0.122 Uiso 1 calc . . 1 R . .
C13 C -0.2161(9) 0.8532(10) -0.1726(7) 0.087(3) Uani 1 d . . 1 . . .
H13 H -0.2480 0.8992 -0.2137 0.104 Uiso 1 calc . . 1 R . .
C17 C -0.1398(9) 1.0015(7) 0.1042(8) 0.087(3) Uani 1 d . . 1 . . .
H17 H -0.1420 1.0665 0.1431 0.104 Uiso 1 calc . . 1 R . .
C26 C 0.2754(11) 0.9827(7) 0.3721(6) 0.091(3) Uani 1 d . . 1 . . .
H26 H 0.2097 0.9886 0.3898 0.110 Uiso 1 calc . . 1 R . .
C28 C 0.2186(8) 0.7252(6) -0.0946(7) 0.0703(19) Uani 1 d . . 1 . . .
H28 H 0.1566 0.7490 -0.0860 0.084 Uiso 1 calc . . 1 R . .
C25 C 0.4157(14) 1.0856(8) 0.4233(9) 0.126(6) Uani 1 d . . 1 . . .
H25 H 0.4402 1.1561 0.4757 0.151 Uiso 1 calc . . 1 R . .
C9 C 0.1554(10) 0.5933(8) 0.4112(8) 0.089(3) Uani 1 d . . 1 . . .
H9 H 0.1769 0.5569 0.3636 0.107 Uiso 1 calc . . 1 R . .
C7 C 0.1692(14) 0.6252(12) 0.5840(9) 0.116(4) Uani 1 d . . 1 . . .
H7 H 0.1963 0.6136 0.6525 0.139 Uiso 1 calc . . 1 R . .
C35 C 0.3333(10) 0.4115(10) -0.1660(10) 0.097(3) Uani 1 d . . 1 . . .
H35 H 0.3094 0.3283 -0.1801 0.117 Uiso 1 calc . . 1 R . .
C32 C 0.4090(8) 0.6595(8) -0.1175(8) 0.082(2) Uani 1 d . . 1 . . .
C2 C -0.0471(14) 0.8371(9) 0.4814(9) 0.116(4) Uani 1 d . . 1 . . .
H2 H -0.0952 0.8818 0.4580 0.140 Uiso 1 calc . . 1 R . .
C3 C -0.0963(9) 0.9248(7) 0.1584(7) 0.079(2) Uani 1 d . . 1 . . .
H3 H -0.0712 0.9400 0.2326 0.095 Uiso 1 calc . . 1 R . .
C8 C 0.1963(12) 0.5755(10) 0.5160(9) 0.104(3) Uani 1 d . . 1 . . .
H8 H 0.2422 0.5283 0.5349 0.125 Uiso 1 calc . . 1 R . .
C19 C 0.3952(8) 0.7513(11) 0.1768(8) 0.100(3) Uani 1 d . . 1 . . .
H19 H 0.3730 0.6785 0.1286 0.120 Uiso 1 calc . . 1 R . .
C24 C 0.5082(12) 1.0811(10) 0.3971(11) 0.128(5) Uani 1 d . . 1 . . .
H24 H 0.5959 1.1494 0.4271 0.154 Uiso 1 calc . . 1 R . .
C4 C 0.0623(17) 0.7571(11) 0.6252(8) 0.136(6) Uani 1 d . . 1 . . .
H4 H 0.0892 0.7538 0.6966 0.163 Uiso 1 calc . . 1 R . .
C34 C 0.4593(11) 0.4892(12) -0.1537(12) 0.116(4) Uani 1 d . . 1 . . .
H34 H 0.5181 0.4598 -0.1611 0.139 Uiso 1 calc . . 1 R . .
C33 C 0.4981(11) 0.6153(12) -0.1295(11) 0.118(4) Uani 1 d . . 1 . . .
H33 H 0.5835 0.6704 -0.1213 0.142 Uiso 1 calc . . 1 R . .
C21 C 0.5711(12) 0.9611(13) 0.2969(12) 0.136(5) Uani 1 d . . 1 . . .
H21 H 0.6622 1.0251 0.3292 0.163 Uiso 1 calc . . 1 R . .
C20 C 0.5314(11) 0.8591(16) 0.2256(12) 0.134(5) Uani 1 d . . 1 . . .
H20 H 0.5947 0.8547 0.2041 0.161 Uiso 1 calc . . 1 R . .
C1A C -0.0124(19) 0.8199(11) 0.5873(11) 0.146(6) Uani 1 d . . 1 . . .
H1A H -0.0410 0.8520 0.6314 0.175 Uiso 1 calc . . 1 R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Ca1 3.4237(3) . ?
Dy1 O4 2.339(4) 2_565 ?
Dy1 O2 2.347(4) . ?
Dy1 O3 2.336(4) . ?
Dy1 O1 2.252(5) . ?
Dy1 N2 2.544(5) . ?
Dy1 N4 2.511(6) 2_565 ?
Dy1 N1 2.511(6) . ?
Dy1 N3 2.544(6) . ?
Ca1 Dy1 3.4237(3) 2_565 ?
Ca1 O4 2.317(4) 2_565 ?
Ca1 O4 2.316(4) . ?
Ca1 O2 2.318(4) 2_565 ?
Ca1 O2 2.318(4) . ?
Ca1 O3 2.362(4) 2_565 ?
Ca1 O3 2.362(4) . ?
O4 Dy1 2.339(4) 2_565 ?
O4 C27 1.318(7) . ?
O2 C10 1.318(7) . ?
O3 C18 1.345(8) . ?
O1 C1 1.282(9) . ?
N2 C15 1.350(8) . ?
N2 C3 1.310(9) . ?
C6 N1 1.385(11) . ?
C6 C1 1.453(13) . ?
C6 C5 1.440(11) . ?
C15 C14 1.413(8) . ?
C15 C10 1.442(9) . ?
N4 Dy1 2.511(6) 2_565 ?
N4 C31 1.386(9) . ?
N4 C35 1.312(10) . ?
N1 C9 1.268(10) . ?
C14 C16 1.396(12) . ?
C14 C13 1.417(12) . ?
C11 H11 0.9300 . ?
C11 C10 1.350(9) . ?
C11 C12 1.390(11) . ?
N3 C22 1.344(10) . ?
N3 C26 1.307(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.354(14) . ?
C30 C32 1.385(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.310(13) . ?
C18 C22 1.409(11) . ?
C18 C19 1.395(13) . ?
C23 C22 1.396(11) . ?
C23 C24 1.386(18) . ?
C23 C21 1.397(19) . ?
C1 C2 1.413(12) . ?
C27 C31 1.419(9) . ?
C27 C28 1.358(9) . ?
C5 C7 1.396(18) . ?
C5 C4 1.448(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.349(14) . ?
C31 C32 1.417(10) . ?
C29 H29 0.9300 . ?
C29 C28 1.403(11) . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?
C17 C3 1.403(12) . ?
C26 H26 0.9300 . ?
C26 C25 1.450(15) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.30(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.423(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.282(18) . ?
C35 H35 0.9300 . ?
C35 C34 1.359(14) . ?
C32 C33 1.411(13) . ?
C2 H2 0.9300 . ?
C2 C1A 1.438(17) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.450(15) . ?
C24 H24 0.9300 . ?
C4 H4 0.9300 . ?
C4 C1A 1.38(2) . ?
C34 H34 0.9300 . ?
C34 C33 1.403(16) . ?
C33 H33 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.29(2) . ?
C20 H20 0.9300 . ?
C1A H1A 0.9300 . ?

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 Dy1 Ca1 42.41(10) 2_565 . ?
O4 Dy1 O2 73.71(14) 2_565 . ?
O4 Dy1 N2 133.02(15) 2_565 . ?
O4 Dy1 N4 66.91(16) 2_565 2_565 ?
O4 Dy1 N1 80.15(17) 2_565 . ?
O4 Dy1 N3 131.03(18) 2_565 . ?
O2 Dy1 Ca1 42.46(10) . . ?
O2 Dy1 N2 65.75(15) . . ?
O2 Dy1 N4 89.10(18) . 2_565 ?
O2 Dy1 N1 152.80(19) . . ?
O2 Dy1 N3 110.89(18) . . ?
O3 Dy1 Ca1 43.53(10) . . ?
O3 Dy1 O4 69.85(14) . 2_565 ?
O3 Dy1 O2 72.50(16) . . ?
O3 Dy1 N2 116.42(18) . . ?
O3 Dy1 N4 136.23(17) . 2_565 ?
O3 Dy1 N1 91.7(2) . . ?
O3 Dy1 N3 66.07(18) . . ?
O1 Dy1 Ca1 172.14(16) . . ?
O1 Dy1 O4 131.30(18) . 2_565 ?
O1 Dy1 O2 136.44(18) . . ?
O1 Dy1 O3 143.4(2) . . ?
O1 Dy1 N2 73.45(19) . . ?
O1 Dy1 N4 75.4(2) . 2_565 ?
O1 Dy1 N1 68.2(2) . . ?
O1 Dy1 N3 80.3(2) . . ?
N2 Dy1 Ca1 107.58(12) . . ?
N4 Dy1 Ca1 96.78(13) 2_565 . ?
N4 Dy1 N2 89.19(18) 2_565 . ?
N4 Dy1 N1 87.5(2) 2_565 . ?
N4 Dy1 N3 155.5(2) 2_565 . ?
N1 Dy1 Ca1 111.30(16) . . ?
N1 Dy1 N2 141.10(19) . . ?
N1 Dy1 N3 80.89(18) . . ?
N3 Dy1 Ca1 107.52(16) . . ?
N3 Dy1 N2 86.56(17) . . ?
Dy1 Ca1 Dy1 180.0 . 2_565 ?
O4 Ca1 Dy1 137.08(9) 2_565 2_565 ?
O4 Ca1 Dy1 42.92(9) 2_565 . ?
O4 Ca1 Dy1 137.08(9) . . ?
O4 Ca1 Dy1 42.92(9) . 2_565 ?
O4 Ca1 O4 180.00(7) . 2_565 ?
O4 Ca1 O2 74.67(14) 2_565 . ?
O4 Ca1 O2 105.33(14) 2_565 2_565 ?
O4 Ca1 O2 105.33(14) . . ?
O4 Ca1 O2 74.67(14) . 2_565 ?
O4 Ca1 O3 110.23(15) . . ?
O4 Ca1 O3 69.77(15) 2_565 . ?
O4 Ca1 O3 69.77(15) . 2_565 ?
O4 Ca1 O3 110.23(15) 2_565 2_565 ?
O2 Ca1 Dy1 43.12(10) . . ?
O2 Ca1 Dy1 136.88(10) 2_565 . ?
O2 Ca1 Dy1 136.88(10) . 2_565 ?
O2 Ca1 Dy1 43.12(10) 2_565 2_565 ?
O2 Ca1 O2 180.00(10) . 2_565 ?
O2 Ca1 O3 107.46(16) . 2_565 ?
O2 Ca1 O3 72.54(16) 2_565 2_565 ?
O2 Ca1 O3 107.46(16) 2_565 . ?
O2 Ca1 O3 72.54(16) . . ?
O3 Ca1 Dy1 137.09(11) 2_565 . ?
O3 Ca1 Dy1 137.09(11) . 2_565 ?
O3 Ca1 Dy1 42.91(11) 2_565 2_565 ?
O3 Ca1 Dy1 42.91(11) . . ?
O3 Ca1 O3 179.999(1) 2_565 . ?
Ca1 O4 Dy1 94.68(14) . 2_565 ?
C27 O4 Dy1 122.5(4) . 2_565 ?
C27 O4 Ca1 125.8(4) . . ?
Ca1 O2 Dy1 94.42(14) . . ?
C10 O2 Dy1 123.6(4) . . ?
C10 O2 Ca1 139.0(4) . . ?
Dy1 O3 Ca1 93.56(14) . . ?
C18 O3 Dy1 121.8(5) . . ?
C18 O3 Ca1 137.6(5) . . ?
C1 O1 Dy1 124.4(5) . . ?
C15 N2 Dy1 115.9(4) . . ?
C3 N2 Dy1 126.3(5) . . ?
C3 N2 C15 117.8(6) . . ?
N1 C6 C1 117.1(6) . . ?
N1 C6 C5 120.8(9) . . ?
C5 C6 C1 122.0(9) . . ?
N2 C15 C14 122.3(6) . . ?
N2 C15 C10 116.7(5) . . ?
C14 C15 C10 121.1(6) . . ?
C31 N4 Dy1 114.6(4) . 2_565 ?
C35 N4 Dy1 127.3(6) . 2_565 ?
C35 N4 C31 118.1(7) . . ?
C6 N1 Dy1 111.9(5) . . ?
C9 N1 Dy1 130.7(6) . . ?
C9 N1 C6 117.4(7) . . ?
C15 C14 C13 118.0(8) . . ?
C16 C14 C15 117.3(7) . . ?
C16 C14 C13 124.6(7) . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.1(8) . . ?
C12 C11 H11 118.5 . . ?
C22 N3 Dy1 115.9(4) . . ?
C26 N3 Dy1 125.2(7) . . ?
C26 N3 C22 118.9(7) . . ?
C29 C30 H30 118.6 . . ?
C29 C30 C32 122.7(8) . . ?
C32 C30 H30 118.6 . . ?
O2 C10 C15 117.7(5) . . ?
O2 C10 C11 125.7(6) . . ?
C11 C10 C15 116.7(6) . . ?
C14 C16 H16 120.3 . . ?
C17 C16 C14 119.4(7) . . ?
C17 C16 H16 120.3 . . ?
O3 C18 C22 119.4(7) . . ?
O3 C18 C19 122.0(8) . . ?
C19 C18 C22 118.6(7) . . ?
C22 C23 C21 120.4(10) . . ?
C24 C23 C22 117.9(12) . . ?
C24 C23 C21 121.7(10) . . ?
O1 C1 C6 117.4(7) . . ?
O1 C1 C2 123.4(10) . . ?
C2 C1 C6 119.2(8) . . ?
O4 C27 C31 118.3(5) . . ?
O4 C27 C28 123.7(6) . . ?
C28 C27 C31 118.0(6) . . ?
C6 C5 C4 116.0(12) . . ?
C7 C5 C6 116.3(11) . . ?
C7 C5 C4 127.7(10) . . ?
N3 C22 C18 116.4(6) . . ?
N3 C22 C23 122.9(8) . . ?
C23 C22 C18 120.7(9) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(8) . . ?
C13 C12 H12 119.5 . . ?
N4 C31 C27 117.1(5) . . ?
N4 C31 C32 122.2(6) . . ?
C32 C31 C27 120.7(6) . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C28 118.8(8) . . ?
C28 C29 H29 120.6 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C3 120.9(8) . . ?
C3 C17 H17 119.6 . . ?
N3 C26 H26 120.1 . . ?
N3 C26 C25 119.8(12) . . ?
C25 C26 H26 120.1 . . ?
C27 C28 C29 122.3(7) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(11) . . ?
C24 C25 H25 119.4 . . ?
N1 C9 H9 117.8 . . ?
N1 C9 C8 124.5(11) . . ?
C8 C9 H9 117.8 . . ?
C5 C7 H7 119.3 . . ?
C8 C7 C5 121.5(10) . . ?
C8 C7 H7 119.3 . . ?
N4 C35 H35 117.5 . . ?
N4 C35 C34 125.0(10) . . ?
C34 C35 H35 117.5 . . ?
C30 C32 C31 117.5(8) . . ?
C30 C32 C33 126.6(8) . . ?
C33 C32 C31 115.9(8) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C1A 118.9(12) . . ?
C1A C2 H2 120.5 . . ?
N2 C3 C17 122.4(9) . . ?
N2 C3 H3 118.8 . . ?
C17 C3 H3 118.8 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.4(11) . . ?
C7 C8 H8 120.3 . . ?
C18 C19 H19 121.6 . . ?
C18 C19 C20 116.8(11) . . ?
C20 C19 H19 121.6 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(10) . . ?
C25 C24 H24 120.4 . . ?
C5 C4 H4 119.0 . . ?
C1A C4 C5 122.1(10) . . ?
C1A C4 H4 119.0 . . ?
C35 C34 H34 121.0 . . ?
C35 C34 C33 117.9(9) . . ?
C33 C34 H34 121.0 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(9) . . ?
C34 C33 H33 119.6 . . ?
C23 C21 H21 120.7 . . ?
C20 C21 C23 118.6(10) . . ?
C20 C21 H21 120.7 . . ?
C19 C20 H20 117.7 . . ?
C21 C20 C19 124.7(13) . . ?
C21 C20 H20 117.7 . . ?
C2 C1A H1A 119.2 . . ?
C4 C1A C2 121.7(11) . . ?
C4 C1A H1A 119.2 . . ?

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
Dy1 Ca1 O4 Dy1 180.0 . . . 2_565 ?
Dy1 Ca1 O4 C27 43.7(5) . . . . ?
Dy1 Ca1 O4 C27 -136.3(5) 2_565 . . . ?
Dy1 Ca1 O2 Dy1 180.000(1) 2_565 . . . ?
Dy1 Ca1 O2 C10 159.3(7) . . . . ?
Dy1 Ca1 O2 C10 -20.7(7) 2_565 . . . ?
Dy1 Ca1 O3 Dy1 180.0 2_565 . . . ?
Dy1 Ca1 O3 C18 -148.4(8) . . . . ?
Dy1 Ca1 O3 C18 31.6(8) 2_565 . . . ?
Dy1 O4 C27 C31 -8.1(7) 2_565 . . . ?
Dy1 O4 C27 C28 173.2(5) 2_565 . . . ?
Dy1 O2 C10 C15 -5.4(7) . . . . ?
Dy1 O2 C10 C11 174.1(6) . . . . ?
Dy1 O3 C18 C22 5.0(9) . . . . ?
Dy1 O3 C18 C19 -172.7(6) . . . . ?
Dy1 O1 C1 C6 11.7(10) . . . . ?
Dy1 O1 C1 C2 -169.4(7) . . . . ?
Dy1 N2 C15 C14 -176.7(4) . . . . ?
Dy1 N2 C15 C10 4.8(7) . . . . ?
Dy1 N2 C3 C17 176.1(6) . . . . ?
Dy1 N4 C31 C27 4.2(7) 2_565 . . . ?
Dy1 N4 C31 C32 -174.3(6) 2_565 . . . ?
Dy1 N4 C35 C34 174.3(10) 2_565 . . . ?
Dy1 N1 C9 C8 -177.2(7) . . . . ?
Dy1 N3 C22 C18 -5.8(7) . . . . ?
Dy1 N3 C22 C23 177.3(6) . . . . ?
Dy1 N3 C26 C25 -177.7(6) . . . . ?
Ca1 Dy1 O2 C10 -163.8(6) . . . . ?
Ca1 Dy1 O3 C18 155.4(6) . . . . ?
Ca1 Dy1 O1 C1 79.1(13) . . . . ?
Ca1 Dy1 N2 C15 2.3(4) . . . . ?
Ca1 Dy1 N2 C3 -174.9(6) . . . . ?
Ca1 Dy1 N1 C6 -167.0(4) . . . . ?
Ca1 Dy1 N1 C9 12.5(8) . . . . ?
Ca1 Dy1 N3 C22 -7.7(5) . . . . ?
Ca1 Dy1 N3 C26 170.3(5) . . . . ?
Ca1 O4 C27 C31 117.2(5) . . . . ?
Ca1 O4 C27 C28 -61.4(8) . . . . ?
Ca1 O2 C10 C15 -160.3(4) . . . . ?
Ca1 O2 C10 C11 19.2(11) . . . . ?
Ca1 O3 C18 C22 147.0(5) . . . . ?
Ca1 O3 C18 C19 -30.8(11) . . . . ?
O4 Dy1 Ca1 Dy1 -56(35) 2_565 . . 2_565 ?
O4 Dy1 Ca1 O4 180.0 2_565 . . . ?
O4 Dy1 Ca1 O2 -54.5(2) 2_565 . . 2_565 ?
O4 Dy1 Ca1 O2 125.5(2) 2_565 . . . ?
O4 Dy1 Ca1 O3 65.7(2) 2_565 . . 2_565 ?
O4 Dy1 Ca1 O3 -114.3(2) 2_565 . . . ?
O4 Dy1 O2 Ca1 -34.90(14) 2_565 . . . ?
O4 Dy1 O2 C10 161.3(5) 2_565 . . . ?
O4 Dy1 O3 Ca1 40.91(15) 2_565 . . . ?
O4 Dy1 O3 C18 -163.7(5) 2_565 . . . ?
O4 Dy1 O1 C1 44.4(7) 2_565 . . . ?
O4 Dy1 N2 C15 -37.9(5) 2_565 . . . ?
O4 Dy1 N2 C3 144.9(6) 2_565 . . . ?
O4 Dy1 N1 C6 -137.7(5) 2_565 . . . ?
O4 Dy1 N1 C9 41.8(8) 2_565 . . . ?
O4 Dy1 N3 C22 33.5(5) 2_565 . . . ?
O4 Dy1 N3 C26 -148.5(5) 2_565 . . . ?
O4 Ca1 O4 Dy1 -14(23) 2_565 . . 2_565 ?
O4 Ca1 O4 C27 -151(23) 2_565 . . . ?
O4 Ca1 O2 Dy1 35.10(15) 2_565 . . . ?
O4 Ca1 O2 Dy1 -144.90(15) . . . . ?
O4 Ca1 O2 C10 14.4(6) . . . . ?
O4 Ca1 O2 C10 -165.6(6) 2_565 . . . ?
O4 Ca1 O3 Dy1 -41.42(15) 2_565 . . . ?
O4 Ca1 O3 Dy1 138.58(15) . . . . ?
O4 Ca1 O3 C18 170.2(7) 2_565 . . . ?
O4 Ca1 O3 C18 -9.8(7) . . . . ?
O4 C27 C31 N4 2.0(9) . . . . ?
O4 C27 C31 C32 -179.5(7) . . . . ?
O4 C27 C28 C29 179.6(8) . . . . ?
O2 Dy1 Ca1 Dy1 178(100) . . . 2_565 ?
O2 Dy1 Ca1 O4 -125.5(2) . . . 2_565 ?
O2 Dy1 Ca1 O4 54.5(2) . . . . ?
O2 Dy1 Ca1 O2 180.001(1) . . . 2_565 ?
O2 Dy1 Ca1 O3 -59.7(3) . . . 2_565 ?
O2 Dy1 Ca1 O3 120.3(3) . . . . ?
O2 Dy1 O3 Ca1 -37.69(15) . . . . ?
O2 Dy1 O3 C18 117.7(5) . . . . ?
O2 Dy1 O1 C1 156.9(6) . . . . ?
O2 Dy1 N2 C15 -5.2(4) . . . . ?
O2 Dy1 N2 C3 177.6(7) . . . . ?
O2 Dy1 N1 C6 -153.8(4) . . . . ?
O2 Dy1 N1 C9 25.7(10) . . . . ?
O2 Dy1 N3 C22 -52.7(5) . . . . ?
O2 Dy1 N3 C26 125.3(5) . . . . ?
O2 Ca1 O4 Dy1 35.26(15) 2_565 . . 2_565 ?
O2 Ca1 O4 Dy1 -144.74(15) . . . 2_565 ?
O2 Ca1 O4 C27 -101.1(4) 2_565 . . . ?
O2 Ca1 O4 C27 78.9(4) . . . . ?
O2 Ca1 O2 Dy1 102(16) 2_565 . . . ?
O2 Ca1 O2 C10 -99(17) 2_565 . . . ?
O2 Ca1 O3 Dy1 -141.76(16) 2_565 . . . ?
O2 Ca1 O3 Dy1 38.24(16) . . . . ?
O2 Ca1 O3 C18 -110.1(7) . . . . ?
O2 Ca1 O3 C18 69.9(7) 2_565 . . . ?
O3 Dy1 Ca1 Dy1 58(35) . . . 2_565 ?
O3 Dy1 Ca1 O4 114.3(2) . . . 2_565 ?
O3 Dy1 Ca1 O4 -65.7(2) . . . . ?
O3 Dy1 Ca1 O2 -120.3(3) . . . . ?
O3 Dy1 Ca1 O2 59.7(3) . . . 2_565 ?
O3 Dy1 Ca1 O3 180.0 . . . 2_565 ?
O3 Dy1 O2 Ca1 38.59(16) . . . . ?
O3 Dy1 O2 C10 -125.2(5) . . . . ?
O3 Dy1 O1 C1 -70.0(8) . . . . ?
O3 Dy1 N2 C15 48.5(4) . . . . ?
O3 Dy1 N2 C3 -128.7(6) . . . . ?
O3 Dy1 N1 C6 153.1(5) . . . . ?
O3 Dy1 N1 C9 -27.5(8) . . . . ?
O3 Dy1 N3 C22 5.9(4) . . . . ?
O3 Dy1 N3 C26 -176.1(6) . . . . ?
O3 Ca1 O4 Dy1 -41.41(15) 2_565 . . 2_565 ?
O3 Ca1 O4 Dy1 138.59(15) . . . 2_565 ?
O3 Ca1 O4 C27 -177.7(5) 2_565 . . . ?
O3 Ca1 O4 C27 2.3(5) . . . . ?
O3 Ca1 O2 Dy1 141.94(16) 2_565 . . . ?
O3 Ca1 O2 Dy1 -38.06(16) . . . . ?
O3 Ca1 O2 C10 -58.8(6) 2_565 . . . ?
O3 Ca1 O2 C10 121.2(6) . . . . ?
O3 Ca1 O3 Dy1 -126(3) 2_565 . . . ?
O3 Ca1 O3 C18 86(4) 2_565 . . . ?
O3 C18 C22 N3 1.0(9) . . . . ?
O3 C18 C22 C23 178.0(7) . . . . ?
O3 C18 C19 C20 179.2(8) . . . . ?
O1 Dy1 Ca1 Dy1 -95(35) . . . 2_565 ?
O1 Dy1 Ca1 O4 -39.3(10) . . . 2_565 ?
O1 Dy1 Ca1 O4 140.7(10) . . . . ?
O1 Dy1 Ca1 O2 86.2(11) . . . . ?
O1 Dy1 Ca1 O2 -93.8(11) . . . 2_565 ?
O1 Dy1 Ca1 O3 -153.6(11) . . . . ?
O1 Dy1 Ca1 O3 26.4(11) . . . 2_565 ?
O1 Dy1 O2 Ca1 -168.6(2) . . . . ?
O1 Dy1 O2 C10 27.6(6) . . . . ?
O1 Dy1 O3 Ca1 174.1(2) . . . . ?
O1 Dy1 O3 C18 -30.5(7) . . . . ?
O1 Dy1 N2 C15 -169.6(5) . . . . ?
O1 Dy1 N2 C3 13.2(6) . . . . ?
O1 Dy1 N1 C6 4.5(5) . . . . ?
O1 Dy1 N1 C9 -176.0(8) . . . . ?
O1 Dy1 N3 C22 171.1(5) . . . . ?
O1 Dy1 N3 C26 -10.9(6) . . . . ?
O1 C1 C2 C1A -177.3(10) . . . . ?
N2 Dy1 Ca1 Dy1 168(35) . . . 2_565 ?
N2 Dy1 Ca1 O4 44.4(2) . . . . ?
N2 Dy1 Ca1 O4 -135.6(2) . . . 2_565 ?
N2 Dy1 Ca1 O2 -10.1(2) . . . . ?
N2 Dy1 Ca1 O2 169.9(2) . . . 2_565 ?
N2 Dy1 Ca1 O3 -69.9(2) . . . 2_565 ?
N2 Dy1 Ca1 O3 110.1(2) . . . . ?
N2 Dy1 O2 Ca1 169.4(2) . . . . ?
N2 Dy1 O2 C10 5.6(4) . . . . ?
N2 Dy1 O3 Ca1 -88.08(19) . . . . ?
N2 Dy1 O3 C18 67.3(5) . . . . ?
N2 Dy1 O1 C1 177.8(7) . . . . ?
N2 Dy1 N1 C6 14.8(6) . . . . ?
N2 Dy1 N1 C9 -165.7(7) . . . . ?
N2 Dy1 N3 C22 -115.1(4) . . . . ?
N2 Dy1 N3 C26 62.9(6) . . . . ?
N2 C15 C14 C16 -0.1(9) . . . . ?
N2 C15 C14 C13 -178.6(6) . . . . ?
N2 C15 C10 O2 -0.1(8) . . . . ?
N2 C15 C10 C11 -179.7(6) . . . . ?
C6 N1 C9 C8 2.3(14) . . . . ?
C6 C1 C2 C1A 1.6(15) . . . . ?
C6 C5 C7 C8 -1.6(17) . . . . ?
C6 C5 C4 C1A 4.6(17) . . . . ?
C15 N2 C3 C17 -1.0(12) . . . . ?
C15 C14 C16 C17 -0.3(11) . . . . ?
C15 C14 C13 C12 -1.3(12) . . . . ?
N4 Dy1 Ca1 Dy1 -100(35) 2_565 . . 2_565 ?
N4 Dy1 Ca1 O4 -44.3(2) 2_565 . . 2_565 ?
N4 Dy1 Ca1 O4 135.7(2) 2_565 . . . ?
N4 Dy1 Ca1 O2 -98.8(2) 2_565 . . 2_565 ?
N4 Dy1 Ca1 O2 81.2(2) 2_565 . . . ?
N4 Dy1 Ca1 O3 21.4(2) 2_565 . . 2_565 ?
N4 Dy1 Ca1 O3 -158.6(2) 2_565 . . . ?
N4 Dy1 O2 Ca1 -101.07(19) 2_565 . . . ?
N4 Dy1 O2 C10 95.1(5) 2_565 . . . ?
N4 Dy1 O3 Ca1 31.6(3) 2_565 . . . ?
N4 Dy1 O3 C18 -173.0(5) 2_565 . . . ?
N4 Dy1 O1 C1 84.2(7) 2_565 . . . ?
N4 Dy1 N2 C15 -94.6(4) 2_565 . . . ?
N4 Dy1 N2 C3 88.2(7) 2_565 . . . ?
N4 Dy1 N1 C6 -70.7(5) 2_565 . . . ?
N4 Dy1 N1 C9 108.7(8) 2_565 . . . ?
N4 Dy1 N3 C22 164.5(4) 2_565 . . . ?
N4 Dy1 N3 C26 -17.5(8) 2_565 . . . ?
N4 C31 C32 C30 177.6(9) . . . . ?
N4 C31 C32 C33 -2.1(13) . . . . ?
N4 C35 C34 C33 2(2) . . . . ?
N1 Dy1 Ca1 Dy1 -11(35) . . . 2_565 ?
N1 Dy1 Ca1 O4 -134.4(2) . . . . ?
N1 Dy1 Ca1 O4 45.6(2) . . . 2_565 ?
N1 Dy1 Ca1 O2 -8.9(2) . . . 2_565 ?
N1 Dy1 Ca1 O2 171.1(2) . . . . ?
N1 Dy1 Ca1 O3 -68.6(2) . . . . ?
N1 Dy1 Ca1 O3 111.4(2) . . . 2_565 ?
N1 Dy1 O2 Ca1 -18.4(5) . . . . ?
N1 Dy1 O2 C10 177.8(5) . . . . ?
N1 Dy1 O3 Ca1 119.76(19) . . . . ?
N1 Dy1 O3 C18 -84.8(5) . . . . ?
N1 Dy1 O1 C1 -8.9(6) . . . . ?
N1 Dy1 N2 C15 -179.5(4) . . . . ?
N1 Dy1 N2 C3 3.2(8) . . . . ?
N1 Dy1 N3 C22 101.9(5) . . . . ?
N1 Dy1 N3 C26 -80.1(6) . . . . ?
N1 C6 C1 O1 -6.1(11) . . . . ?
N1 C6 C1 C2 174.9(8) . . . . ?
N1 C6 C5 C7 3.4(12) . . . . ?
N1 C6 C5 C4 -177.8(8) . . . . ?
N1 C9 C8 C7 -0.5(17) . . . . ?
C14 C15 C10 O2 -178.7(5) . . . . ?
C14 C15 C10 C11 1.8(9) . . . . ?
C14 C16 C17 C3 0.0(14) . . . . ?
C11 C12 C13 C14 1.0(14) . . . . ?
N3 Dy1 Ca1 Dy1 76(35) . . . 2_565 ?
N3 Dy1 Ca1 O4 132.47(19) . . . 2_565 ?
N3 Dy1 Ca1 O4 -47.54(19) . . . . ?
N3 Dy1 Ca1 O2 77.9(2) . . . 2_565 ?
N3 Dy1 Ca1 O2 -102.1(2) . . . . ?
N3 Dy1 Ca1 O3 18.2(2) . . . . ?
N3 Dy1 Ca1 O3 -161.8(2) . . . 2_565 ?
N3 Dy1 O2 Ca1 93.4(2) . . . . ?
N3 Dy1 O2 C10 -70.4(5) . . . . ?
N3 Dy1 O3 Ca1 -161.0(2) . . . . ?
N3 Dy1 O3 C18 -5.6(5) . . . . ?
N3 Dy1 O1 C1 -92.9(7) . . . . ?
N3 Dy1 N2 C15 109.6(4) . . . . ?
N3 Dy1 N2 C3 -67.7(7) . . . . ?
N3 Dy1 N1 C6 87.6(5) . . . . ?
N3 Dy1 N1 C9 -92.9(8) . . . . ?
N3 C26 C25 C24 2.3(16) . . . . ?
C30 C29 C28 C27 0.6(16) . . . . ?
C30 C32 C33 C34 -179.9(13) . . . . ?
C10 C15 C14 C16 178.3(6) . . . . ?
C10 C15 C14 C13 -0.1(9) . . . . ?
C10 C11 C12 C13 0.8(14) . . . . ?
C16 C14 C13 C12 -179.6(8) . . . . ?
C16 C17 C3 N2 0.7(15) . . . . ?
C18 C19 C20 C21 3.2(19) . . . . ?
C23 C21 C20 C19 -5(2) . . . . ?
C1 C6 N1 Dy1 -1.1(8) . . . . ?
C1 C6 N1 C9 179.4(8) . . . . ?
C1 C6 C5 C7 -179.8(9) . . . . ?
C1 C6 C5 C4 -1.1(12) . . . . ?
C1 C2 C1A C4 2(2) . . . . ?
C27 C31 C32 C30 -0.8(13) . . . . ?
C27 C31 C32 C33 179.4(9) . . . . ?
C5 C6 N1 Dy1 175.8(6) . . . . ?
C5 C6 N1 C9 -3.7(11) . . . . ?
C5 C6 C1 O1 177.0(7) . . . . ?
C5 C6 C1 C2 -1.9(12) . . . . ?
C5 C7 C8 C9 0.2(18) . . . . ?
C5 C4 C1A C2 -5(2) . . . . ?
C22 N3 C26 C25 0.2(11) . . . . ?
C22 C18 C19 C20 1.4(13) . . . . ?
C22 C23 C24 C25 3.2(17) . . . . ?
C22 C23 C21 C20 2(2) . . . . ?
C12 C11 C10 O2 178.4(7) . . . . ?
C12 C11 C10 C15 -2.1(11) . . . . ?
C31 N4 C35 C34 -3.9(16) . . . . ?
C31 C27 C28 C29 0.9(12) . . . . ?
C31 C32 C33 C34 -0.2(18) . . . . ?
C29 C30 C32 C31 2.4(18) . . . . ?
C29 C30 C32 C33 -177.9(12) . . . . ?
C13 C14 C16 C17 178.1(8) . . . . ?
C26 N3 C22 C18 176.1(6) . . . . ?
C26 N3 C22 C23 -0.8(10) . . . . ?
C26 C25 C24 C23 -3.9(19) . . . . ?
C28 C27 C31 N4 -179.3(6) . . . . ?
C28 C27 C31 C32 -0.8(10) . . . . ?
C7 C5 C4 C1A -176.8(13) . . . . ?
C35 N4 C31 C27 -177.4(8) . . . . ?
C35 N4 C31 C32 4.1(12) . . . . ?
C35 C34 C33 C32 0(2) . . . . ?
C32 C30 C29 C28 -2.3(19) . . . . ?
C3 N2 C15 C14 0.8(9) . . . . ?
C3 N2 C15 C10 -177.7(7) . . . . ?
C19 C18 C22 N3 178.9(7) . . . . ?
C19 C18 C22 C23 -4.2(11) . . . . ?
C24 C23 C22 N3 -0.8(13) . . . . ?
C24 C23 C22 C18 -177.6(8) . . . . ?
C24 C23 C21 C20 -178.0(13) . . . . ?
C4 C5 C7 C8 179.8(11) . . . . ?
C21 C23 C22 N3 179.5(9) . . . . ?
C21 C23 C22 C18 2.8(14) . . . . ?
C21 C23 C24 C25 -177.2(12) . . . . ?

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

data_zwy262-4
_database_code_depnum_ccdc_archive 'CCDC 1542702'
_audit_update_record             
;
2017-04-06 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C36 H24 Ca0.5 Er N4 O4), 2(C H Cl3)'
_chemical_formula_sum            'C74 H50 Ca Cl6 Er2 N8 O8'
_chemical_formula_weight         1766.52
_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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   29.7835(16)
_cell_length_b                   23.1277(18)
_cell_length_c                   10.3592(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.992(5)
_cell_angle_gamma                90.00
_cell_volume                     7125.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.1863
_cell_measurement_theta_min      3.2508
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.2295
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24596
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.26
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -104.00   10.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.9440  -57.0000  -60.0000 114

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00   52.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.9440   77.0000  150.0000 119
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0238099000
_diffrn_orient_matrix_UB_12      0.0014895000
_diffrn_orient_matrix_UB_13      -0.0016973000
_diffrn_orient_matrix_UB_21      -0.0010369000
_diffrn_orient_matrix_UB_22      -0.0302760000
_diffrn_orient_matrix_UB_23      0.0103864000
_diffrn_orient_matrix_UB_31      0.0008301000
_diffrn_orient_matrix_UB_32      0.0046979000
_diffrn_orient_matrix_UB_33      0.0677396000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5434
_reflns_number_total             15354
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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         1.748
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         15354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2430
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.2031
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C73(H73), C74(H74)
2.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C65(H65), C70(H70), C56(H56), C29(H29), C47(H47), C22(H22),
 C38(H38), C71(H71), C43(H43), C72(H72), C66(H66), C20(H20), C45(H45), C62(H62),
  C34(H34), C35(H35), C16(H16), C61(H61), C39(H39), C48(H48), C2(H2), C44(H44),
 C36(H36), C25(H25), C49(H49), C7(H7), C30(H30), C3(H3), C21(H21), C57(H57),
 C63(H63), C67(H67), C58(H58), C4(H4), C53(H53), C40(H40), C12(H12), C26(H26),
 C54(H54), C11(H11), C17(H17), C9(H9), C8(H8), C18(H18), C13(H13), C27(H27),
 C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Er2 Er 0.89830(2) 0.44164(3) 0.55662(6) 0.0480(2) Uani 1 d . . 1 . . .
Er1 Er 0.60317(2) 0.43873(3) 0.49437(6) 0.0567(2) Uani 1 d . . 1 . . .
Ca2 Ca 1.0000 0.5000 0.5000 0.0542(12) Uani 1 d . . 2 S T P
Ca1 Ca 0.5000 0.5000 0.5000 0.0660(14) Uani 1 d . . 2 S T P
O7 O 0.9452(3) 0.5129(4) 0.6464(8) 0.056(3) Uani 1 d . . 1 . . .
O1 O 0.6676(3) 0.3897(4) 0.4855(11) 0.075(3) Uani 1 d . . 1 . . .
O8 O 0.9306(3) 0.4875(4) 0.3897(8) 0.060(3) Uani 1 d . . 1 . . .
O5 O 0.8344(3) 0.3984(4) 0.6065(9) 0.058(3) Uani 1 d . . 1 . . .
O6 O 0.9717(3) 0.4098(4) 0.5716(8) 0.055(3) Uani 1 d . . 1 . . .
O2 O 0.5305(4) 0.4107(5) 0.4372(9) 0.070(3) Uani 1 d . . 1 . . .
N5 N 0.9030(4) 0.4078(5) 0.7828(11) 0.056(3) Uani 1 d . . 1 . . .
O3 O 0.5580(3) 0.4812(5) 0.6429(9) 0.073(3) Uani 1 d . . 1 . . .
O4 O 0.5633(4) 0.5132(5) 0.3860(9) 0.071(3) Uani 1 d . . 1 . . .
N4 N 0.6524(5) 0.5174(6) 0.4202(13) 0.077(4) Uani 1 d . . 1 . . .
N8 N 0.8461(4) 0.4563(5) 0.3578(11) 0.056(3) Uani 1 d . . 1 . . .
C55 C 0.9294(5) 0.5588(7) 0.7008(12) 0.051(4) Uani 1 d . . 1 . . .
N6 N 0.9086(4) 0.3465(5) 0.4482(12) 0.063(4) Uani 1 d . . 1 . . .
N2 N 0.5828(6) 0.3465(6) 0.5950(13) 0.078(4) Uani 1 d . . 1 . . .
N7 N 0.8567(4) 0.5238(6) 0.6492(11) 0.062(4) Uani 1 d . . 1 . . .
Cl2 Cl 0.1600(4) 0.1386(6) 0.1203(11) 0.313(7) Uani 1 d . . 1 . . .
C69 C 0.8645(5) 0.4835(6) 0.2585(14) 0.049(4) Uani 1 d . . 1 . . .
Cl1 Cl 0.1192(4) 0.1987(4) 0.3071(10) 0.285(6) Uani 1 d . . 1 . . .
C37 C 0.8274(5) 0.3780(7) 0.7241(16) 0.058(4) Uani 1 d . . 1 . . .
C42 C 0.8642(6) 0.3852(6) 0.8188(15) 0.059(4) Uani 1 d . . 1 . . .
N1 N 0.6133(6) 0.3990(6) 0.2772(12) 0.078(4) Uani 1 d . . 1 . . .
C52 C 0.8777(6) 0.3164(7) 0.3839(16) 0.072(5) Uani 1 d . . 1 . . .
H52 H 0.8482 0.3296 0.3834 0.086 Uiso 1 calc . . 1 R . .
C28 C 0.5840(6) 0.5574(8) 0.3424(14) 0.061(4) Uani 1 d . . 1 . . .
C60 C 0.8821(6) 0.5653(7) 0.7049(14) 0.060(4) Uani 1 d . . 1 . . .
C6 C 0.6515(6) 0.3667(7) 0.2651(16) 0.060(4) Uani 1 d . . 1 . . .
N3 N 0.6435(4) 0.4581(6) 0.7094(12) 0.070(4) Uani 1 d . . 1 . . .
C65 C 0.9297(6) 0.5257(7) 0.1776(15) 0.081(6) Uani 1 d . . 1 . . .
H65 H 0.9597 0.5370 0.1881 0.097 Uiso 1 calc . . 1 R . .
C10 C 0.5147(6) 0.3600(8) 0.4793(17) 0.070(5) Uani 1 d . . 1 . . .
Cl3 Cl 0.2023(4) 0.1600(9) 0.3630(12) 0.457(13) Uani 1 d . . 1 . . .
C51 C 0.9516(6) 0.3272(8) 0.4532(14) 0.062(5) Uani 1 d . . 1 . . .
C70 C 0.8042(5) 0.4417(6) 0.3444(13) 0.061(4) Uani 1 d . . 1 . . .
H70 H 0.7909 0.4248 0.4142 0.073 Uiso 1 calc . . 1 R . .
C33 C 0.6304(6) 0.5635(7) 0.3581(15) 0.061(4) Uani 1 d . . 1 . . .
C56 C 0.9569(6) 0.6006(7) 0.7592(14) 0.070(5) Uani 1 d . . 1 . . .
H56 H 0.9880 0.5960 0.7624 0.084 Uiso 1 calc . . 1 R . .
C29 C 0.5599(7) 0.6023(8) 0.2780(16) 0.083(6) Uani 1 d . . 1 . . .
H29 H 0.5288 0.6003 0.2653 0.100 Uiso 1 calc . . 1 R . .
Cl5 Cl 0.3387(5) 0.1301(6) 0.8090(13) 0.351(7) Uani 1 d . . 1 . . .
C68 C 0.8407(7) 0.4934(7) 0.1369(15) 0.072(5) Uani 1 d . . 1 . . .
C46 C 0.9852(6) 0.3604(7) 0.5248(15) 0.065(5) Uani 1 d . . 1 . . .
C47 C 1.0278(6) 0.3373(8) 0.5338(15) 0.071(5) Uani 1 d . . 1 . . .
H47 H 1.0500 0.3576 0.5814 0.086 Uiso 1 calc . . 1 R . .
C19 C 0.5735(6) 0.4976(7) 0.7605(15) 0.071(5) Uani 1 d . . 1 . . .
C64 C 0.9098(5) 0.4993(7) 0.2768(13) 0.064(5) Uani 1 d . . 1 . . .
C22 C 0.6082(7) 0.5280(9) 1.0074(16) 0.103(7) Uani 1 d . . 1 . . .
H22 H 0.6183 0.5355 1.0922 0.124 Uiso 1 calc . . 1 R . .
C15 C 0.5421(8) 0.3260(8) 0.5638(16) 0.071(5) Uani 1 d . . 1 . . .
C1 C 0.6801(6) 0.3610(7) 0.3818(17) 0.072(5) Uani 1 d . . 1 . . .
C41 C 0.8601(8) 0.3628(8) 0.9477(17) 0.081(6) Uani 1 d . . 1 . . .
C38 C 0.7891(6) 0.3526(7) 0.7606(15) 0.077(5) Uani 1 d . . 1 . . .
H38 H 0.7649 0.3481 0.7012 0.093 Uiso 1 calc . . 1 R . .
C24 C 0.6186(5) 0.4862(6) 0.7955(13) 0.058(4) Uani 1 d . . 1 . . .
C71 C 0.7780(6) 0.4502(7) 0.2294(17) 0.079(5) Uani 1 d . . 1 . . .
H71 H 0.7482 0.4379 0.2229 0.095 Uiso 1 calc . . 1 R . .
C59 C 0.8647(8) 0.6159(9) 0.7631(17) 0.081(6) Uani 1 d . . 1 . . .
C43 C 0.9362(6) 0.4125(7) 0.8671(15) 0.087(6) Uani 1 d . . 1 . . .
H43 H 0.9623 0.4303 0.8416 0.105 Uiso 1 calc . . 1 R . .
C72 C 0.7962(6) 0.4759(8) 0.1295(16) 0.084(6) Uani 1 d . . 1 . . .
H72 H 0.7788 0.4822 0.0537 0.100 Uiso 1 calc . . 1 R . .
C66 C 0.9062(7) 0.5362(7) 0.0612(15) 0.091(6) Uani 1 d . . 1 . . .
H66 H 0.9206 0.5546 -0.0048 0.110 Uiso 1 calc . . 1 R . .
C20 C 0.5481(5) 0.5252(8) 0.8477(16) 0.095(7) Uani 1 d . . 1 . . .
H20 H 0.5179 0.5331 0.8268 0.114 Uiso 1 calc . . 1 R . .
C45 C 0.8972(8) 0.3685(9) 1.0293(16) 0.099(7) Uani 1 d . . 1 . . .
H45 H 0.8959 0.3551 1.1136 0.118 Uiso 1 calc . . 1 R . .
C50 C 0.9642(8) 0.2740(8) 0.3931(18) 0.079(6) Uani 1 d . . 1 . . .
C62 C 0.7914(7) 0.5749(10) 0.708(2) 0.107(7) Uani 1 d . . 1 . . .
H62 H 0.7602 0.5764 0.7107 0.128 Uiso 1 calc . . 1 R . .
C34 C 0.6964(7) 0.5193(9) 0.4369(16) 0.094(6) Uani 1 d . . 1 . . .
H34 H 0.7112 0.4899 0.4833 0.113 Uiso 1 calc . . 1 R . .
C35 C 0.7219(7) 0.5645(11) 0.3865(19) 0.115(8) Uani 1 d . . 1 . . .
H35 H 0.7531 0.5633 0.3952 0.137 Uiso 1 calc . . 1 R . .
C16 C 0.6061(7) 0.3152(9) 0.6827(17) 0.088(6) Uani 1 d . . 1 . . .
H16 H 0.6352 0.3274 0.7059 0.106 Uiso 1 calc . . 1 R . .
C61 C 0.8118(6) 0.5284(9) 0.6525(16) 0.085(6) Uani 1 d . . 1 . . .
H61 H 0.7939 0.4991 0.6159 0.102 Uiso 1 calc . . 1 R . .
C39 C 0.7860(7) 0.3328(8) 0.8901(19) 0.100(7) Uani 1 d . . 1 . . .
H39 H 0.7597 0.3144 0.9121 0.120 Uiso 1 calc . . 1 R . .
C48 C 1.0395(8) 0.2872(9) 0.478(2) 0.100(7) Uani 1 d . . 1 . . .
H48 H 1.0692 0.2746 0.4870 0.120 Uiso 1 calc . . 1 R . .
C2 C 0.7175(6) 0.3260(7) 0.3769(17) 0.078(5) Uani 1 d . . 1 . . .
H2 H 0.7359 0.3205 0.4513 0.093 Uiso 1 calc . . 1 R . .
C44 C 0.9356(7) 0.3927(8) 0.9936(17) 0.096(7) Uani 1 d . . 1 . . .
H44 H 0.9606 0.3961 1.0508 0.116 Uiso 1 calc . . 1 R . .
C5 C 0.6620(9) 0.3372(9) 0.154(2) 0.096(7) Uani 1 d . . 1 . . .
Cl4 Cl 0.3689(7) 0.1987(6) 0.6436(14) 0.401(10) Uani 1 d . . 1 . . .
C36 C 0.7014(10) 0.6094(12) 0.326(2) 0.133(9) Uani 1 d . . 1 . . .
H36 H 0.7186 0.6397 0.2967 0.160 Uiso 1 calc . . 1 R . .
C32 C 0.6538(9) 0.6114(9) 0.306(2) 0.088(6) Uani 1 d . . 1 . . .
C25 C 0.6855(6) 0.4468(8) 0.7434(18) 0.109(7) Uani 1 d . . 1 . . .
H25 H 0.7028 0.4288 0.6831 0.131 Uiso 1 calc . . 1 R . .
C49 C 1.0093(9) 0.2555(8) 0.410(2) 0.097(7) Uani 1 d . . 1 . . .
H49 H 1.0180 0.2208 0.3737 0.117 Uiso 1 calc . . 1 R . .
Cl6 Cl 0.2926(5) 0.1518(16) 0.584(2) 0.68(3) Uani 1 d . . 1 . . .
C7 C 0.5877(8) 0.4038(8) 0.1737(16) 0.104(8) Uani 1 d . . 1 . . .
H7 H 0.5626 0.4275 0.1778 0.125 Uiso 1 calc . . 1 R . .
C30 C 0.5838(11) 0.6503(11) 0.233(2) 0.121(9) Uani 1 d . . 1 . . .
H30 H 0.5676 0.6805 0.1943 0.145 Uiso 1 calc . . 1 R . .
C3 C 0.7280(8) 0.2995(9) 0.265(2) 0.107(8) Uani 1 d . . 1 . . .
H3 H 0.7544 0.2780 0.2644 0.129 Uiso 1 calc . . 1 R . .
C21 C 0.5670(7) 0.5413(9) 0.9669(15) 0.119(8) Uani 1 d . . 1 . . .
H21 H 0.5497 0.5628 1.0214 0.143 Uiso 1 calc . . 1 R . .
C23 C 0.6372(6) 0.5017(8) 0.9187(16) 0.087(6) Uani 1 d . . 1 . . .
C57 C 0.9374(9) 0.6509(9) 0.8146(18) 0.093(7) Uani 1 d . . 1 . . .
H57 H 0.9563 0.6800 0.8471 0.111 Uiso 1 calc . . 1 R . .
C63 C 0.8168(9) 0.6184(8) 0.7600(19) 0.100(7) Uani 1 d . . 1 . . .
H63 H 0.8029 0.6506 0.7941 0.120 Uiso 1 calc . . 1 R . .
C14 C 0.5221(10) 0.2750(10) 0.607(2) 0.101(7) Uani 1 d . . 1 . . .
C67 C 0.8619(8) 0.5200(8) 0.0410(19) 0.106(7) Uani 1 d . . 1 . . .
H67 H 0.8467 0.5272 -0.0380 0.127 Uiso 1 calc . . 1 R . .
C58 C 0.8926(10) 0.6574(9) 0.8213(18) 0.103(8) Uani 1 d . . 1 . . .
H58 H 0.8807 0.6889 0.8637 0.124 Uiso 1 calc . . 1 R . .
C4 C 0.7024(10) 0.3030(10) 0.159(3) 0.124(10) Uani 1 d . . 1 . . .
H4 H 0.7105 0.2832 0.0852 0.149 Uiso 1 calc . . 1 R . .
C53 C 0.8860(9) 0.2666(9) 0.317(2) 0.105(8) Uani 1 d . . 1 . . .
H53 H 0.8632 0.2478 0.2687 0.126 Uiso 1 calc . . 1 R . .
C40 C 0.8189(8) 0.3393(8) 0.9814(17) 0.103(7) Uani 1 d . . 1 . . .
H40 H 0.8145 0.3284 1.0663 0.123 Uiso 1 calc . . 1 R . .
C12 C 0.4557(9) 0.2876(10) 0.478(2) 0.118(9) Uani 1 d . . 1 . . .
H12 H 0.4277 0.2745 0.4462 0.142 Uiso 1 calc . . 1 R . .
C26 C 0.7063(6) 0.4602(10) 0.8662(18) 0.120(9) Uani 1 d . . 1 . . .
H26 H 0.7362 0.4507 0.8868 0.144 Uiso 1 calc . . 1 R . .
C54 C 0.9281(10) 0.2458(8) 0.3246(19) 0.098(7) Uani 1 d . . 1 . . .
H54 H 0.9339 0.2112 0.2826 0.117 Uiso 1 calc . . 1 R . .
C11 C 0.4725(6) 0.3395(8) 0.4331(18) 0.087(6) Uani 1 d . . 1 . . .
H11 H 0.4556 0.3608 0.3719 0.104 Uiso 1 calc . . 1 R . .
C17 C 0.5907(11) 0.2652(10) 0.743(2) 0.119(10) Uani 1 d . . 1 . . .
H17 H 0.6071 0.2465 0.8097 0.143 Uiso 1 calc . . 1 R . .
C9 C 0.6332(9) 0.3464(11) 0.051(2) 0.123(9) Uani 1 d . . 1 . . .
H9 H 0.6410 0.3311 -0.0282 0.148 Uiso 1 calc . . 1 R . .
C8 C 0.5943(9) 0.3759(9) 0.0528(19) 0.109(8) Uani 1 d . . 1 . . .
H8 H 0.5737 0.3779 -0.0176 0.131 Uiso 1 calc . . 1 R . .
C18 C 0.5497(12) 0.2468(10) 0.697(3) 0.127(10) Uani 1 d . . 1 . . .
H18 H 0.5394 0.2118 0.7283 0.152 Uiso 1 calc . . 1 R . .
C13 C 0.4795(10) 0.2562(11) 0.567(3) 0.125(9) Uani 1 d . . 1 . . .
H13 H 0.4676 0.2226 0.6007 0.150 Uiso 1 calc . . 1 R . .
C27 C 0.6803(8) 0.4881(10) 0.954(2) 0.129(9) Uani 1 d . . 1 . . .
H27 H 0.6923 0.4974 1.0360 0.154 Uiso 1 calc . . 1 R . .
C31 C 0.6289(11) 0.6544(11) 0.245(2) 0.133(10) Uani 1 d . . 1 . . .
H31 H 0.6433 0.6864 0.2116 0.160 Uiso 1 calc . . 1 R . .
C73 C 0.1546(8) 0.1446(12) 0.284(3) 0.170(11) Uani 1 d . . 1 . . .
H73 H 0.1423 0.1087 0.3180 0.204 Uiso 1 calc . . 1 R . .
C74 C 0.330(3) 0.1353(9) 0.610(5) 0.66(7) Uani 1 d . . 1 . . .
H74 H 0.3411 0.1032 0.5595 0.792 Uiso 1 calc . . 1 R . .


_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
Er2 Ca2 3.3950(6) . ?
Er2 O7 2.322(9) . ?
Er2 O8 2.284(9) . ?
Er2 O5 2.235(10) . ?
Er2 O6 2.306(10) . ?
Er2 N5 2.468(11) . ?
Er2 N8 2.538(11) . ?
Er2 N6 2.497(13) . ?
Er2 N7 2.486(13) . ?
Er1 Ca1 3.3870(7) . ?
Er1 O1 2.235(10) . ?
Er1 O2 2.308(11) . ?
Er1 O3 2.315(10) . ?
Er1 O4 2.345(10) . ?
Er1 N4 2.484(15) . ?
Er1 N2 2.464(15) . ?
Er1 N1 2.463(12) . ?
Er1 N3 2.516(11) . ?
Ca2 Er2 3.3951(7) 3_766 ?
Ca2 O7 2.304(10) . ?
Ca2 O7 2.305(10) 3_766 ?
Ca2 O8 2.327(8) . ?
Ca2 O8 2.327(8) 3_766 ?
Ca2 O6 2.382(9) 3_766 ?
Ca2 O6 2.382(9) . ?
Ca1 Er1 3.3871(7) 3_666 ?
Ca1 O2 2.362(10) 3_666 ?
Ca1 O2 2.362(10) . ?
Ca1 O3 2.257(8) 3_666 ?
Ca1 O3 2.257(8) . ?
Ca1 O4 2.298(12) 3_666 ?
Ca1 O4 2.298(12) . ?
O7 C55 1.303(16) . ?
O1 C1 1.333(17) . ?
O8 C64 1.323(13) . ?
O5 C37 1.332(16) . ?
O6 C46 1.312(16) . ?
O2 C10 1.344(18) . ?
N5 C42 1.339(19) . ?
N5 C43 1.290(15) . ?
O3 C19 1.335(15) . ?
O4 C28 1.286(17) . ?
N4 C33 1.391(18) . ?
N4 C34 1.31(2) . ?
N8 C69 1.347(17) . ?
N8 C70 1.292(16) . ?
C55 C60 1.42(2) . ?
C55 C56 1.384(18) . ?
N6 C52 1.309(17) . ?
N6 C51 1.355(19) . ?
N2 C15 1.33(2) . ?
N2 C16 1.330(19) . ?
N7 C60 1.334(17) . ?
N7 C61 1.34(2) . ?
Cl2 C73 1.72(3) . ?
C69 C68 1.430(17) . ?
C69 C64 1.402(19) . ?
Cl1 C73 1.66(2) . ?
C37 C42 1.442(18) . ?
C37 C38 1.35(2) . ?
C42 C41 1.44(2) . ?
N1 C6 1.372(18) . ?
N1 C7 1.288(18) . ?
C52 H52 0.9300 . ?
C52 C53 1.37(2) . ?
C28 C33 1.39(2) . ?
C28 C29 1.41(2) . ?
C60 C59 1.42(2) . ?
C6 C1 1.45(2) . ?
C6 C5 1.39(2) . ?
N3 C24 1.355(18) . ?
N3 C25 1.306(18) . ?
C65 H65 0.9300 . ?
C65 C64 1.36(2) . ?
C65 C66 1.384(18) . ?
C10 C15 1.41(2) . ?
C10 C11 1.40(2) . ?
Cl3 C73 1.64(3) . ?
C51 C46 1.44(2) . ?
C51 C50 1.44(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.404(16) . ?
C33 C32 1.43(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.43(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.41(3) . ?
Cl5 C74 2.07(5) . ?
C68 C72 1.38(2) . ?
C68 C67 1.35(2) . ?
C46 C47 1.38(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.35(2) . ?
C19 C24 1.399(19) . ?
C19 C20 1.37(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.31(2) . ?
C22 C23 1.43(2) . ?
C15 C14 1.41(3) . ?
C1 C2 1.38(2) . ?
C41 C45 1.36(2) . ?
C41 C40 1.40(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.43(2) . ?
C24 C23 1.411(17) . ?
C71 H71 0.9300 . ?
C71 C72 1.33(2) . ?
C59 C63 1.43(3) . ?
C59 C58 1.39(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.39(2) . ?
C72 H72 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.38(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(19) . ?
C45 H45 0.9300 . ?
C45 C44 1.34(2) . ?
C50 C49 1.41(3) . ?
C50 C54 1.42(2) . ?
C62 H62 0.9300 . ?
C62 C61 1.38(2) . ?
C62 C63 1.35(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.41(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.34(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.40(3) . ?
C61 H61 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.33(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.33(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.36(2) . ?
C44 H44 0.9300 . ?
C5 C4 1.44(3) . ?
C5 C9 1.35(2) . ?
Cl4 C74 1.89(6) . ?
C36 H36 0.9300 . ?
C36 C32 1.42(3) . ?
C32 C31 1.37(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.42(2) . ?
C49 H49 0.9300 . ?
Cl6 C74 1.19(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.43(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.35(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.31(2) . ?
C21 H21 0.9300 . ?
C23 C27 1.35(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.35(3) . ?
C63 H63 0.9300 . ?
C14 C18 1.37(3) . ?
C14 C13 1.38(3) . ?
C67 H67 0.9300 . ?
C58 H58 0.9300 . ?
C4 H4 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.34(3) . ?
C40 H40 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.39(2) . ?
C12 C13 1.35(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.38(3) . ?
C54 H54 0.9300 . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.36(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.35(3) . ?
C8 H8 0.9300 . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C27 H27 0.9300 . ?
C31 H31 0.9300 . ?
C73 H73 0.9800 . ?
C74 H74 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Er2 Ca2 42.6(3) . . ?
O7 Er2 N5 80.9(3) . . ?
O7 Er2 N8 124.1(3) . . ?
O7 Er2 N6 136.0(4) . . ?
O7 Er2 N7 66.7(4) . . ?
O8 Er2 Ca2 43.1(2) . . ?
O8 Er2 O7 72.9(3) . . ?
O8 Er2 O6 76.3(3) . . ?
O8 Er2 N5 149.4(4) . . ?
O8 Er2 N8 65.7(4) . . ?
O8 Er2 N6 90.1(4) . . ?
O8 Er2 N7 100.1(4) . . ?
O5 Er2 Ca2 175.1(2) . . ?
O5 Er2 O7 136.6(3) . . ?
O5 Er2 O8 141.3(3) . . ?
O5 Er2 O6 131.2(3) . . ?
O5 Er2 N5 69.2(3) . . ?
O5 Er2 N8 75.8(4) . . ?
O5 Er2 N6 80.6(4) . . ?
O5 Er2 N7 78.8(4) . . ?
O6 Er2 Ca2 44.5(2) . . ?
O6 Er2 O7 69.6(4) . . ?
O6 Er2 N5 80.1(3) . . ?
O6 Er2 N8 129.5(4) . . ?
O6 Er2 N6 67.0(4) . . ?
O6 Er2 N7 135.1(4) . . ?
N5 Er2 Ca2 106.4(3) . . ?
N5 Er2 N8 144.6(4) . . ?
N5 Er2 N6 98.3(4) . . ?
N5 Er2 N7 83.2(4) . . ?
N8 Er2 Ca2 108.7(3) . . ?
N6 Er2 Ca2 98.1(3) . . ?
N6 Er2 N8 80.7(4) . . ?
N7 Er2 Ca2 103.3(3) . . ?
N7 Er2 N8 85.1(4) . . ?
N7 Er2 N6 157.2(4) . . ?
O1 Er1 Ca1 174.1(3) . . ?
O1 Er1 O2 130.0(4) . . ?
O1 Er1 O3 140.6(3) . . ?
O1 Er1 O4 140.1(4) . . ?
O1 Er1 N4 80.6(4) . . ?
O1 Er1 N2 79.0(5) . . ?
O1 Er1 N1 68.1(5) . . ?
O1 Er1 N3 75.8(4) . . ?
O2 Er1 Ca1 44.1(3) . . ?
O2 Er1 O3 73.7(3) . . ?
O2 Er1 O4 68.9(4) . . ?
O2 Er1 N4 133.5(4) . . ?
O2 Er1 N2 67.4(5) . . ?
O2 Er1 N1 79.6(4) . . ?
O2 Er1 N3 132.5(4) . . ?
O3 Er1 Ca1 41.5(2) . . ?
O3 Er1 O4 73.1(3) . . ?
O3 Er1 N4 105.6(4) . . ?
O3 Er1 N2 85.5(4) . . ?
O3 Er1 N1 150.3(4) . . ?
O3 Er1 N3 66.6(4) . . ?
O4 Er1 Ca1 42.6(3) . . ?
O4 Er1 N4 66.8(4) . . ?
O4 Er1 N2 135.2(5) . . ?
O4 Er1 N1 85.4(4) . . ?
O4 Er1 N3 120.0(4) . . ?
N4 Er1 Ca1 104.5(4) . . ?
N4 Er1 N3 83.1(4) . . ?
N2 Er1 Ca1 96.4(4) . . ?
N2 Er1 N4 158.0(5) . . ?
N2 Er1 N3 84.1(5) . . ?
N1 Er1 Ca1 109.1(4) . . ?
N1 Er1 N4 83.6(4) . . ?
N1 Er1 N2 96.2(4) . . ?
N1 Er1 N3 143.1(5) . . ?
N3 Er1 Ca1 107.6(3) . . ?
Er2 Ca2 Er2 180.0 . 3_766 ?
O7 Ca2 Er2 137.0(2) 3_766 . ?
O7 Ca2 Er2 43.0(2) . . ?
O7 Ca2 Er2 43.0(2) 3_766 3_766 ?
O7 Ca2 Er2 137.0(2) . 3_766 ?
O7 Ca2 O7 180.0(3) . 3_766 ?
O7 Ca2 O8 72.4(3) . . ?
O7 Ca2 O8 107.6(3) 3_766 . ?
O7 Ca2 O8 107.6(3) . 3_766 ?
O7 Ca2 O8 72.4(3) 3_766 3_766 ?
O7 Ca2 O6 68.6(3) . . ?
O7 Ca2 O6 111.4(3) . 3_766 ?
O7 Ca2 O6 111.4(3) 3_766 . ?
O7 Ca2 O6 68.6(3) 3_766 3_766 ?
O8 Ca2 Er2 42.1(2) . . ?
O8 Ca2 Er2 137.9(2) . 3_766 ?
O8 Ca2 Er2 42.1(2) 3_766 3_766 ?
O8 Ca2 Er2 137.9(2) 3_766 . ?
O8 Ca2 O8 179.998(2) . 3_766 ?
O8 Ca2 O6 106.0(3) 3_766 . ?
O8 Ca2 O6 74.0(3) . . ?
O8 Ca2 O6 106.0(3) . 3_766 ?
O8 Ca2 O6 74.0(3) 3_766 3_766 ?
O6 Ca2 Er2 137.3(2) 3_766 . ?
O6 Ca2 Er2 137.3(2) . 3_766 ?
O6 Ca2 Er2 42.7(2) . . ?
O6 Ca2 Er2 42.7(2) 3_766 3_766 ?
O6 Ca2 O6 180.0(4) . 3_766 ?
Er1 Ca1 Er1 180.0 . 3_666 ?
O2 Ca1 Er1 42.9(3) . . ?
O2 Ca1 Er1 137.1(3) . 3_666 ?
O2 Ca1 Er1 42.9(3) 3_666 3_666 ?
O2 Ca1 Er1 137.1(3) 3_666 . ?
O2 Ca1 O2 179.998(1) . 3_666 ?
O3 Ca1 Er1 42.9(2) 3_666 3_666 ?
O3 Ca1 Er1 137.1(2) 3_666 . ?
O3 Ca1 Er1 137.1(2) . 3_666 ?
O3 Ca1 Er1 42.9(2) . . ?
O3 Ca1 O2 106.2(3) 3_666 . ?
O3 Ca1 O2 73.8(3) . . ?
O3 Ca1 O2 73.8(3) 3_666 3_666 ?
O3 Ca1 O2 106.2(3) . 3_666 ?
O3 Ca1 O3 179.997(1) . 3_666 ?
O3 Ca1 O4 104.9(3) . 3_666 ?
O3 Ca1 O4 75.1(3) 3_666 3_666 ?
O3 Ca1 O4 75.1(3) . . ?
O3 Ca1 O4 104.9(3) 3_666 . ?
O4 Ca1 Er1 136.3(2) 3_666 . ?
O4 Ca1 Er1 43.7(2) 3_666 3_666 ?
O4 Ca1 Er1 43.7(2) . . ?
O4 Ca1 Er1 136.3(2) . 3_666 ?
O4 Ca1 O2 111.3(4) 3_666 . ?
O4 Ca1 O2 111.3(4) . 3_666 ?
O4 Ca1 O2 68.7(4) 3_666 3_666 ?
O4 Ca1 O2 68.7(4) . . ?
O4 Ca1 O4 179.997(1) 3_666 . ?
Ca2 O7 Er2 94.4(3) . . ?
C55 O7 Er2 121.9(9) . . ?
C55 O7 Ca2 132.4(9) . . ?
C1 O1 Er1 124.2(11) . . ?
Er2 O8 Ca2 94.8(3) . . ?
C64 O8 Er2 124.7(9) . . ?
C64 O8 Ca2 140.5(9) . . ?
C37 O5 Er2 123.0(9) . . ?
Er2 O6 Ca2 92.8(3) . . ?
C46 O6 Er2 124.1(10) . . ?
C46 O6 Ca2 121.9(9) . . ?
Er1 O2 Ca1 93.0(4) . . ?
C10 O2 Er1 120.1(10) . . ?
C10 O2 Ca1 121.8(10) . . ?
C42 N5 Er2 112.4(9) . . ?
C43 N5 Er2 128.3(11) . . ?
C43 N5 C42 119.2(14) . . ?
Ca1 O3 Er1 95.6(3) . . ?
C19 O3 Er1 122.8(10) . . ?
C19 O3 Ca1 139.5(10) . . ?
Ca1 O4 Er1 93.7(4) . . ?
C28 O4 Er1 120.8(11) . . ?
C28 O4 Ca1 135.0(10) . . ?
C33 N4 Er1 115.6(11) . . ?
C34 N4 Er1 125.8(14) . . ?
C34 N4 C33 118.6(17) . . ?
C69 N8 Er2 115.2(9) . . ?
C70 N8 Er2 126.8(10) . . ?
C70 N8 C69 118.0(12) . . ?
O7 C55 C60 118.7(14) . . ?
O7 C55 C56 122.5(16) . . ?
C56 C55 C60 118.7(17) . . ?
C52 N6 Er2 126.6(12) . . ?
C52 N6 C51 119.0(15) . . ?
C51 N6 Er2 114.3(11) . . ?
C15 N2 Er1 116.7(12) . . ?
C15 N2 C16 114.2(18) . . ?
C16 N2 Er1 129.0(15) . . ?
C60 N7 Er2 115.8(11) . . ?
C60 N7 C61 118.2(16) . . ?
C61 N7 Er2 125.9(12) . . ?
N8 C69 C68 123.0(14) . . ?
N8 C69 C64 116.5(13) . . ?
C64 C69 C68 120.4(15) . . ?
O5 C37 C42 115.6(14) . . ?
O5 C37 C38 125.6(15) . . ?
C38 C37 C42 118.8(15) . . ?
N5 C42 C37 119.5(14) . . ?
N5 C42 C41 120.9(15) . . ?
C37 C42 C41 119.4(17) . . ?
C6 N1 Er1 115.4(11) . . ?
C7 N1 Er1 129.2(13) . . ?
C7 N1 C6 115.4(16) . . ?
N6 C52 H52 118.0 . . ?
N6 C52 C53 124.1(19) . . ?
C53 C52 H52 118.0 . . ?
O4 C28 C33 122.0(17) . . ?
O4 C28 C29 120.7(17) . . ?
C33 C28 C29 117.3(18) . . ?
C55 C60 C59 118.7(17) . . ?
N7 C60 C55 116.8(17) . . ?
N7 C60 C59 124.4(18) . . ?
N1 C6 C1 115.3(15) . . ?
N1 C6 C5 124.6(19) . . ?
C5 C6 C1 120.0(19) . . ?
C24 N3 Er1 114.5(9) . . ?
C25 N3 Er1 127.5(13) . . ?
C25 N3 C24 117.9(14) . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.1(15) . . ?
C66 C65 H65 119.5 . . ?
O2 C10 C15 119.2(17) . . ?
O2 C10 C11 120.5(19) . . ?
C11 C10 C15 120(2) . . ?
N6 C51 C46 118.3(17) . . ?
N6 C51 C50 122.2(17) . . ?
C46 C51 C50 119.5(18) . . ?
N8 C70 H70 118.4 . . ?
N8 C70 C71 123.1(15) . . ?
C71 C70 H70 118.4 . . ?
N4 C33 C32 122.8(18) . . ?
C28 C33 N4 114.8(17) . . ?
C28 C33 C32 122.3(19) . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(17) . . ?
C57 C56 H56 120.1 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 119(2) . . ?
C30 C29 H29 120.6 . . ?
C72 C68 C69 115.5(16) . . ?
C67 C68 C69 119.4(18) . . ?
C67 C68 C72 125.0(17) . . ?
O6 C46 C51 116.1(16) . . ?
O6 C46 C47 127.7(19) . . ?
C47 C46 C51 116.3(17) . . ?
C46 C47 H47 117.9 . . ?
C48 C47 C46 124.2(19) . . ?
C48 C47 H47 117.9 . . ?
O3 C19 C24 117.7(16) . . ?
O3 C19 C20 123.9(15) . . ?
C20 C19 C24 118.4(14) . . ?
O8 C64 C69 118.0(14) . . ?
O8 C64 C65 123.9(15) . . ?
C65 C64 C69 118.1(13) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.7(16) . . ?
C23 C22 H22 120.7 . . ?
N2 C15 C10 116.4(19) . . ?
N2 C15 C14 128(2) . . ?
C14 C15 C10 115(2) . . ?
O1 C1 C6 116.8(16) . . ?
O1 C1 C2 125.5(18) . . ?
C2 C1 C6 117.6(16) . . ?
C45 C41 C42 115.8(18) . . ?
C45 C41 C40 125.1(19) . . ?
C40 C41 C42 119.1(19) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(17) . . ?
C39 C38 H38 120.0 . . ?
N3 C24 C19 118.2(13) . . ?
N3 C24 C23 120.9(14) . . ?
C19 C24 C23 120.8(16) . . ?
C70 C71 H71 120.4 . . ?
C72 C71 C70 119.3(16) . . ?
C72 C71 H71 120.4 . . ?
C60 C59 C63 114.1(19) . . ?
C58 C59 C60 122(2) . . ?
C58 C59 C63 124(2) . . ?
N5 C43 H43 117.9 . . ?
N5 C43 C44 124.2(17) . . ?
C44 C43 H43 117.9 . . ?
C68 C72 H72 119.5 . . ?
C71 C72 C68 121.0(15) . . ?
C71 C72 H72 119.5 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.5(17) . . ?
C67 C66 H66 119.3 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(15) . . ?
C21 C20 H20 120.0 . . ?
C41 C45 H45 118.5 . . ?
C44 C45 C41 123.0(17) . . ?
C44 C45 H45 118.5 . . ?
C49 C50 C51 118.2(19) . . ?
C49 C50 C54 128(2) . . ?
C54 C50 C51 114(2) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 120(2) . . ?
N4 C34 H34 119.0 . . ?
N4 C34 C35 122(2) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120(2) . . ?
C36 C35 H35 119.8 . . ?
N2 C16 H16 117.2 . . ?
N2 C16 C17 126(2) . . ?
C17 C16 H16 117.2 . . ?
N7 C61 C62 122.2(18) . . ?
N7 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C38 C39 H39 118.3 . . ?
C40 C39 C38 123.3(19) . . ?
C40 C39 H39 118.3 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121(2) . . ?
C49 C48 H48 119.4 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121(2) . . ?
C3 C2 H2 119.4 . . ?
C43 C44 H44 121.6 . . ?
C45 C44 C43 116.9(17) . . ?
C45 C44 H44 121.6 . . ?
C6 C5 C4 118(2) . . ?
C9 C5 C6 115(2) . . ?
C9 C5 C4 127(2) . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C32 121(2) . . ?
C32 C36 H36 119.3 . . ?
C36 C32 C33 115(2) . . ?
C31 C32 C33 118(2) . . ?
C31 C32 C36 127(3) . . ?
N3 C25 H25 117.8 . . ?
N3 C25 C26 124.4(19) . . ?
C26 C25 H25 117.8 . . ?
C50 C49 H49 119.6 . . ?
C48 C49 C50 121(2) . . ?
C48 C49 H49 119.6 . . ?
N1 C7 H7 117.0 . . ?
N1 C7 C8 126(2) . . ?
C8 C7 H7 117.0 . . ?
C29 C30 H30 118.5 . . ?
C31 C30 C29 123(3) . . ?
C31 C30 H30 118.5 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 123(2) . . ?
C4 C3 H3 118.7 . . ?
C22 C21 C20 123.7(19) . . ?
C22 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C24 C23 C22 117.9(16) . . ?
C27 C23 C22 121.5(17) . . ?
C27 C23 C24 120.5(19) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122(2) . . ?
C58 C57 H57 118.8 . . ?
C59 C63 H63 119.4 . . ?
C62 C63 C59 121(2) . . ?
C62 C63 H63 119.4 . . ?
C18 C14 C15 112(3) . . ?
C18 C14 C13 124(3) . . ?
C13 C14 C15 124(3) . . ?
C68 C67 C66 119.5(18) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C59 C58 H58 121.0 . . ?
C57 C58 C59 118(2) . . ?
C57 C58 H58 121.0 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 121(2) . . ?
C3 C4 H4 119.6 . . ?
C52 C53 H53 121.1 . . ?
C54 C53 C52 118(2) . . ?
C54 C53 H53 121.1 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 C41 119.1(18) . . ?
C39 C40 H40 120.4 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 121(2) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.2(17) . . ?
C27 C26 H26 121.4 . . ?
C50 C54 H54 118.4 . . ?
C53 C54 C50 123(2) . . ?
C53 C54 H54 118.4 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 121(2) . . ?
C12 C11 H11 119.7 . . ?
C16 C17 H17 123.0 . . ?
C18 C17 C16 114(2) . . ?
C18 C17 H17 123.0 . . ?
C5 C9 H9 117.3 . . ?
C8 C9 C5 125(2) . . ?
C8 C9 H9 117.3 . . ?
C7 C8 H8 123.2 . . ?
C9 C8 C7 114(2) . . ?
C9 C8 H8 123.2 . . ?
C14 C18 H18 117.0 . . ?
C17 C18 C14 126(3) . . ?
C17 C18 H18 117.0 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 119(3) . . ?
C12 C13 H13 120.7 . . ?
C23 C27 C26 119.1(18) . . ?
C23 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120(3) . . ?
C30 C31 H31 120.0 . . ?
Cl2 C73 H73 109.7 . . ?
Cl1 C73 Cl2 107.1(16) . . ?
Cl1 C73 H73 109.7 . . ?
Cl3 C73 Cl2 112.6(17) . . ?
Cl3 C73 Cl1 107.9(18) . . ?
Cl3 C73 H73 109.7 . . ?
Cl5 C74 H74 117.5 . . ?
Cl4 C74 Cl5 80(3) . . ?
Cl4 C74 H74 117.5 . . ?
Cl6 C74 Cl5 108(3) . . ?
Cl6 C74 Cl4 110(2) . . ?
Cl6 C74 H74 117.5 . . ?

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

data_zwy263-2
_database_code_depnum_ccdc_archive 'CCDC 1542703'
_audit_update_record             
;
2017-04-06 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H50 Cl6 Er2 Mg N8 O8'
_chemical_formula_weight         1750.75

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2340(6)
_cell_length_b                   11.6835(4)
_cell_length_c                   15.1607(8)
_cell_angle_alpha                91.236(4)
_cell_angle_beta                 102.557(5)
_cell_angle_gamma                105.202(4)
_cell_volume                     1701.52(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5707
_cell_measurement_theta_min      3.0629
_cell_measurement_theta_max      28.8789

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.758
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13980
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.069
_diffrn_reflns_theta_max         28.943
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7650
_reflns_number_gt                6860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0644P)²+55.6132P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7650
_refine_ls_number_parameters     448
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2752
_refine_ls_wR_factor_gt          0.2710
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.90211(7) 0.61170(6) 0.31662(4) 0.0344(2) Uani 1 1 d . . . . .
Mg1 Mg 1.0000 0.5000 0.5000 0.0377(15) Uani 1 2 d S . P . .
O2 O 1.1887(11) 0.5376(9) 0.5947(7) 0.040(2) Uani 1 1 d . . . . .
O4 O 0.9692(11) 0.6663(9) 0.4703(7) 0.044(2) Uani 1 1 d . . . . .
O3 O 1.0657(11) 0.5186(10) 0.3802(7) 0.046(3) Uani 1 1 d . . . . .
O1 O 0.8263(12) 0.7015(11) 0.1917(7) 0.051(3) Uani 1 1 d . . . . .
N2 N 1.2709(14) 0.5613(12) 0.7755(8) 0.043(3) Uani 1 1 d . . . . .
N1 N 0.6880(14) 0.6669(12) 0.3224(9) 0.047(3) Uani 1 1 d . . . . .
N4 N 1.0490(14) 0.8195(11) 0.3537(10) 0.046(3) Uani 1 1 d . . . . .
N3 N 1.0566(14) 0.5852(12) 0.2132(9) 0.044(3) Uani 1 1 d . . . . .
C9 C 0.6451(17) 0.7320(15) 0.2548(11) 0.048(4) Uani 1 1 d . . . . .
C10 C 1.2846(15) 0.6357(13) 0.6311(11) 0.040(3) Uani 1 1 d . . . . .
C18 C 1.3294(15) 0.6523(13) 0.7274(11) 0.042(3) Uani 1 1 d . . . . .
C19 C 1.1498(17) 0.4848(14) 0.3345(11) 0.044(3) Uani 1 1 d . . . . .
C27 C 1.1494(16) 0.5235(14) 0.2479(10) 0.042(3) Uani 1 1 d . . . . .
C29 C 1.0402(15) 0.7742(13) 0.5045(10) 0.039(3) Uani 1 1 d . . . . .
C1 C 0.7253(18) 0.7492(14) 0.1875(11) 0.047(4) Uani 1 1 d . . . . .
C2 C 0.686(2) 0.8193(18) 0.1168(13) 0.066(5) Uani 1 1 d . . . . .
H2 H 0.7343 0.8338 0.0710 0.079 Uiso 1 1 calc R U . . .
C37 C 1.0848(16) 0.8595(14) 0.4421(11) 0.043(3) Uani 1 1 d . . . . .
C8 C 0.6157(19) 0.6453(19) 0.3860(14) 0.063(5) Uani 1 1 d . . . . .
H8 H 0.6428 0.5975 0.4307 0.075 Uiso 1 1 calc R U . . .
C14 C 1.4344(18) 0.7585(15) 0.7719(14) 0.057(5) Uani 1 1 d . . . . .
C23 C 1.2397(19) 0.4939(17) 0.1955(13) 0.057(4) Uani 1 1 d . . . . .
C13 C 1.4912(19) 0.8417(17) 0.7147(19) 0.074(7) Uani 1 1 d . . . . .
H13 H 1.5657 0.9068 0.7404 0.089 Uiso 1 1 calc R U . . .
C26 C 1.053(2) 0.6219(18) 0.1315(13) 0.063(5) Uani 1 1 d . . . . .
H26 H 0.9918 0.6658 0.1086 0.076 Uiso 1 1 calc R U . . .
C17 C 1.317(2) 0.5718(19) 0.8636(12) 0.064(5) Uani 1 1 d . . . . .
H17 H 1.2809 0.5097 0.8963 0.077 Uiso 1 1 calc R U . . .
C36 C 1.090(2) 0.8937(17) 0.2924(14) 0.062(5) Uani 1 1 d . . . . .
H36 H 1.0698 0.8663 0.2316 0.074 Uiso 1 1 calc R U . . .
C12 C 1.444(2) 0.8309(17) 0.6290(19) 0.072(6) Uani 1 1 d . . . . .
H12 H 1.4770 0.8931 0.5953 0.086 Uiso 1 1 calc R U . . .
C25 C 1.140(2) 0.597(2) 0.0775(13) 0.069(5) Uani 1 1 d . . . . .
H25 H 1.1330 0.6213 0.0192 0.083 Uiso 1 1 calc R U . . .
C24 C 1.233(2) 0.537(2) 0.1112(14) 0.069(6) Uani 1 1 d . . . . .
H24 H 1.2940 0.5246 0.0770 0.082 Uiso 1 1 calc R U . . .
C15 C 1.478(2) 0.761(2) 0.8655(16) 0.080(7) Uani 1 1 d . . . . .
H15 H 1.5484 0.8253 0.8971 0.097 Uiso 1 1 calc R U . . .
C11 C 1.340(2) 0.7233(16) 0.5819(16) 0.063(5) Uani 1 1 d . . . . .
H11 H 1.3120 0.7153 0.5190 0.076 Uiso 1 1 calc R U . . .
C30 C 1.0722(18) 0.8179(15) 0.5948(13) 0.052(4) Uani 1 1 d . . . . .
H30 H 1.0430 0.7662 0.6368 0.062 Uiso 1 1 calc R U . . .
C5 C 0.533(2) 0.7812(19) 0.2524(15) 0.067(5) Uani 1 1 d . . . . .
C35 C 1.166(2) 1.0156(17) 0.3211(17) 0.071(6) Uani 1 1 d . . . . .
H35 H 1.1918 1.0670 0.2781 0.085 Uiso 1 1 calc R U . . .
C33 C 1.1617(18) 0.9804(16) 0.4733(14) 0.056(4) Uani 1 1 d . . . . .
C6 C 0.464(2) 0.758(2) 0.3212(16) 0.071(6) Uani 1 1 d . . . . .
H6 H 0.3889 0.7892 0.3216 0.086 Uiso 1 1 calc R U . . .
C21 C 1.326(2) 0.3879(19) 0.3206(14) 0.063(5) Uani 1 1 d . . . . .
H21 H 1.3917 0.3550 0.3549 0.076 Uiso 1 1 calc R U . . .
C4 C 0.497(3) 0.852(2) 0.1811(17) 0.079(7) Uani 1 1 d . . . . .
H4 H 0.4241 0.8862 0.1783 0.095 Uiso 1 1 calc R U . . .
C32 C 1.191(2) 1.0133(18) 0.5690(16) 0.067(5) Uani 1 1 d . . . . .
H32 H 1.2431 1.0902 0.5917 0.080 Uiso 1 1 calc R U . . .
C7 C 0.505(2) 0.688(2) 0.3911(16) 0.074(6) Uani 1 1 d . . . . .
H7 H 0.4589 0.6708 0.4379 0.089 Uiso 1 1 calc R U . . .
C3 C 0.573(3) 0.867(2) 0.1169(19) 0.090(8) Uani 1 1 d . . . . .
H3 H 0.5485 0.9116 0.0694 0.109 Uiso 1 1 calc R U . . .
C34 C 1.201(2) 1.0577(17) 0.4106(18) 0.072(6) Uani 1 1 d . . . . .
H34 H 1.2505 1.1366 0.4285 0.086 Uiso 1 1 calc R U . . .
C22 C 1.327(2) 0.429(2) 0.2348(16) 0.072(6) Uani 1 1 d . . . . .
H22 H 1.3891 0.4110 0.2034 0.087 Uiso 1 1 calc R U . . .
C31 C 1.145(2) 0.9344(19) 0.6256(15) 0.067(5) Uani 1 1 d . . . . .
H31 H 1.1629 0.9584 0.6869 0.080 Uiso 1 1 calc R U . . .
C16 C 1.419(3) 0.671(2) 0.9114(17) 0.091(8) Uani 1 1 d . . . . .
H16 H 1.4459 0.6752 0.9743 0.110 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1942(17) 0.9053(10) 0.0136(9) 0.210(7) Uani 1 1 d . . . . .
Cl3 Cl 0.1002(19) 0.7757(15) -0.1569(9) 0.206(7) Uani 1 1 d . . . . .
Cl2 Cl -0.0883(17) 0.8199(18) -0.0753(15) 0.247(8) Uani 1 1 d . . . . .
C38 C 0.075(4) 0.881(3) -0.091(3) 0.125(12) Uani 1 1 d . . . . .
H38 H 0.0806 0.9548 -0.1211 0.150 Uiso 1 1 calc R U . . .
C20 C 1.2157(18) 0.4040(13) 0.3449(17) 0.075(7) Uani 1 1 d . U . . .
H20 H 1.1760 0.3427 0.3771 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.272(11) . ?
Er1 O3 2.283(10) . ?
Er1 O4 2.305(10) . ?
Er1 O2 2.347(10) 2_766 ?
Er1 N1 2.459(13) . ?
Er1 N2 2.470(13) 2_766 ?
Er1 N4 2.476(13) . ?
Er1 N3 2.523(13) . ?
Er1 Mg1 3.1729(7) . ?
Mg1 O3 2.066(10) . ?
Mg1 O3 2.066(10) 2_766 ?
Mg1 O2 2.075(10) 2_766 ?
Mg1 O2 2.075(10) . ?
Mg1 O4 2.092(11) . ?
Mg1 O4 2.092(11) 2_766 ?
Mg1 Er1 3.1729(7) 2_766 ?
O2 C10 1.315(18) . ?
O2 Er1 2.347(10) 2_766 ?
O4 C29 1.309(17) . ?
O3 C19 1.343(18) . ?
O1 C1 1.287(19) . ?
N2 C17 1.31(2) . ?
N2 C18 1.38(2) . ?
N2 Er1 2.470(13) 2_766 ?
N1 C8 1.33(2) . ?
N1 C9 1.36(2) . ?
N4 C36 1.34(2) . ?
N4 C37 1.35(2) . ?
N3 C26 1.32(2) . ?
N3 C27 1.36(2) . ?
C9 C5 1.40(2) . ?
C9 C1 1.43(2) . ?
C10 C11 1.35(2) . ?
C10 C18 1.42(2) . ?
C18 C14 1.45(2) . ?
C19 C20 1.29(2) . ?
C19 C27 1.40(2) . ?
C27 C23 1.44(2) . ?
C29 C30 1.39(2) . ?
C29 C37 1.44(2) . ?
C1 C2 1.41(2) . ?
C2 C3 1.41(3) . ?
C2 H2 0.9300 . ?
C37 C33 1.44(2) . ?
C8 C7 1.37(3) . ?
C8 H8 0.9300 . ?
C14 C15 1.39(3) . ?
C14 C13 1.41(3) . ?
C23 C22 1.37(3) . ?
C23 C24 1.38(3) . ?
C13 C12 1.27(3) . ?
C13 H13 0.9300 . ?
C26 C25 1.41(3) . ?
C26 H26 0.9300 . ?
C17 C16 1.40(3) . ?
C17 H17 0.9300 . ?
C36 C35 1.44(3) . ?
C36 H36 0.9300 . ?
C12 C11 1.47(3) . ?
C12 H12 0.9300 . ?
C25 C24 1.34(3) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C15 C16 1.35(4) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C30 C31 1.39(3) . ?
C30 H30 0.9300 . ?
C5 C6 1.38(3) . ?
C5 C4 1.42(3) . ?
C35 C34 1.37(3) . ?
C35 H35 0.9300 . ?
C33 C34 1.38(3) . ?
C33 C32 1.44(3) . ?
C6 C7 1.42(3) . ?
C6 H6 0.9300 . ?
C21 C20 1.31(2) . ?
C21 C22 1.40(3) . ?
C21 H21 0.9300 . ?
C4 C3 1.36(4) . ?
C4 H4 0.9300 . ?
C32 C31 1.34(3) . ?
C32 H32 0.9300 . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C34 H34 0.9300 . ?
C22 H22 0.9300 . ?
C31 H31 0.9300 . ?
C16 H16 0.9300 . ?
Cl1 C38 1.74(4) . ?
Cl3 C38 1.67(3) . ?
Cl2 C38 1.71(4) . ?
C38 H38 0.9800 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O3 143.3(4) . . ?
O1 Er1 O4 134.7(4) . . ?
O3 Er1 O4 71.5(4) . . ?
O1 Er1 O2 138.8(4) . 2_766 ?
O3 Er1 O2 69.1(4) . 2_766 ?
O4 Er1 O2 66.1(4) . 2_766 ?
O1 Er1 N1 68.1(4) . . ?
O3 Er1 N1 148.3(4) . . ?
O4 Er1 N1 85.7(4) . . ?
O2 Er1 N1 81.8(4) 2_766 . ?
O1 Er1 N2 80.2(4) . 2_766 ?
O3 Er1 N2 98.6(4) . 2_766 ?
O4 Er1 N2 132.9(4) . 2_766 ?
O2 Er1 N2 67.3(4) 2_766 2_766 ?
N1 Er1 N2 80.7(4) . 2_766 ?
O1 Er1 N4 77.7(5) . . ?
O3 Er1 N4 97.9(4) . . ?
O4 Er1 N4 67.0(4) . . ?
O2 Er1 N4 133.1(4) 2_766 . ?
N1 Er1 N4 92.9(4) . . ?
N2 Er1 N4 157.8(5) 2_766 . ?
O1 Er1 N3 76.6(4) . . ?
O3 Er1 N3 66.8(4) . . ?
O4 Er1 N3 127.0(4) . . ?
O2 Er1 N3 122.9(4) 2_766 . ?
N1 Er1 N3 143.7(4) . . ?
N2 Er1 N3 85.3(4) 2_766 . ?
N4 Er1 N3 87.6(4) . . ?
O1 Er1 Mg1 175.5(3) . . ?
O3 Er1 Mg1 40.5(3) . . ?
O4 Er1 Mg1 41.2(3) . . ?
O2 Er1 Mg1 40.8(2) 2_766 . ?
N1 Er1 Mg1 108.2(3) . . ?
N2 Er1 Mg1 102.1(3) 2_766 . ?
N4 Er1 Mg1 100.1(3) . . ?
N3 Er1 Mg1 107.3(3) . . ?
O3 Mg1 O3 180.0(6) . 2_766 ?
O3 Mg1 O2 78.7(4) . 2_766 ?
O3 Mg1 O2 101.3(4) 2_766 2_766 ?
O3 Mg1 O2 101.3(4) . . ?
O3 Mg1 O2 78.7(4) 2_766 . ?
O2 Mg1 O2 180.0(5) 2_766 . ?
O3 Mg1 O4 80.4(4) . . ?
O3 Mg1 O4 99.6(4) 2_766 . ?
O2 Mg1 O4 75.1(4) 2_766 . ?
O2 Mg1 O4 104.9(4) . . ?
O3 Mg1 O4 99.6(4) . 2_766 ?
O3 Mg1 O4 80.4(4) 2_766 2_766 ?
O2 Mg1 O4 104.9(4) 2_766 2_766 ?
O2 Mg1 O4 75.1(4) . 2_766 ?
O4 Mg1 O4 180.0(6) . 2_766 ?
O3 Mg1 Er1 45.9(3) . . ?
O3 Mg1 Er1 134.1(3) 2_766 . ?
O2 Mg1 Er1 47.7(3) 2_766 . ?
O2 Mg1 Er1 132.3(3) . . ?
O4 Mg1 Er1 46.6(3) . . ?
O4 Mg1 Er1 133.4(3) 2_766 . ?
O3 Mg1 Er1 134.1(3) . 2_766 ?
O3 Mg1 Er1 45.9(3) 2_766 2_766 ?
O2 Mg1 Er1 132.3(3) 2_766 2_766 ?
O2 Mg1 Er1 47.7(3) . 2_766 ?
O4 Mg1 Er1 133.4(3) . 2_766 ?
O4 Mg1 Er1 46.6(3) 2_766 2_766 ?
Er1 Mg1 Er1 180.0 . 2_766 ?
C10 O2 Mg1 134.7(9) . . ?
C10 O2 Er1 121.9(9) . 2_766 ?
Mg1 O2 Er1 91.5(4) . 2_766 ?
C29 O4 Mg1 131.6(10) . . ?
C29 O4 Er1 123.1(9) . . ?
Mg1 O4 Er1 92.2(4) . . ?
C19 O3 Mg1 142.5(10) . . ?
C19 O3 Er1 123.3(9) . . ?
Mg1 O3 Er1 93.6(4) . . ?
C1 O1 Er1 120.7(10) . . ?
C17 N2 C18 117.6(14) . . ?
C17 N2 Er1 126.6(12) . 2_766 ?
C18 N2 Er1 115.6(9) . 2_766 ?
C8 N1 C9 117.6(15) . . ?
C8 N1 Er1 127.4(12) . . ?
C9 N1 Er1 114.9(11) . . ?
C36 N4 C37 119.2(15) . . ?
C36 N4 Er1 124.8(13) . . ?
C37 N4 Er1 116.0(10) . . ?
C26 N3 C27 119.0(14) . . ?
C26 N3 Er1 127.0(12) . . ?
C27 N3 Er1 114.0(9) . . ?
N1 C9 C5 122.6(18) . . ?
N1 C9 C1 114.6(14) . . ?
C5 C9 C1 122.8(17) . . ?
O2 C10 C11 123.4(17) . . ?
O2 C10 C18 118.2(13) . . ?
C11 C10 C18 118.4(16) . . ?
N2 C18 C10 116.9(13) . . ?
N2 C18 C14 122.0(15) . . ?
C10 C18 C14 121.1(16) . . ?
C20 C19 O3 133.2(16) . . ?
C20 C19 C27 107.8(16) . . ?
O3 C19 C27 117.5(14) . . ?
N3 C27 C19 117.8(13) . . ?
N3 C27 C23 121.3(15) . . ?
C19 C27 C23 120.9(15) . . ?
O4 C29 C30 126.9(15) . . ?
O4 C29 C37 117.3(13) . . ?
C30 C29 C37 115.7(14) . . ?
O1 C1 C2 122.9(17) . . ?
O1 C1 C9 120.8(15) . . ?
C2 C1 C9 116.3(16) . . ?
C3 C2 C1 119(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
N4 C37 C33 122.4(15) . . ?
N4 C37 C29 116.3(13) . . ?
C33 C37 C29 121.3(15) . . ?
N1 C8 C7 125(2) . . ?
N1 C8 H8 117.3 . . ?
C7 C8 H8 117.3 . . ?
C15 C14 C13 127.2(19) . . ?
C15 C14 C18 116.1(19) . . ?
C13 C14 C18 116.3(18) . . ?
C22 C23 C24 125.9(18) . . ?
C22 C23 C27 117.4(17) . . ?
C24 C23 C27 116.7(17) . . ?
C12 C13 C14 122.4(18) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
N3 C26 C25 122.3(18) . . ?
N3 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N2 C17 C16 124(2) . . ?
N2 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
N4 C36 C35 119.8(19) . . ?
N4 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C13 C12 C11 122.0(19) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C24 C25 C26 119.4(18) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C24 C23 121.3(17) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C16 C15 C14 121(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C10 C11 C12 119(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C31 C30 C29 123.5(19) . . ?
C31 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C6 C5 C9 117(2) . . ?
C6 C5 C4 123(2) . . ?
C9 C5 C4 120(2) . . ?
C34 C35 C36 121.4(18) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C34 C33 C37 118.7(18) . . ?
C34 C33 C32 124.0(18) . . ?
C37 C33 C32 117.3(17) . . ?
C5 C6 C7 120.7(19) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C20 C21 C22 108.6(18) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
C3 C4 C5 117(2) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C31 C32 C33 120.7(18) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C8 C7 C6 116(2) . . ?
C8 C7 H7 121.9 . . ?
C6 C7 H7 121.9 . . ?
C4 C3 C2 125(2) . . ?
C4 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
C35 C34 C33 118.4(18) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C23 C22 C21 121.8(17) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C32 C31 C30 121(2) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C15 C16 C17 120(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
Cl3 C38 Cl2 103(2) . . ?
Cl3 C38 Cl1 111(2) . . ?
Cl2 C38 Cl1 109(2) . . ?
Cl3 C38 H38 111.1 . . ?
Cl2 C38 H38 111.1 . . ?
Cl1 C38 H38 111.1 . . ?
C19 C20 C21 135.0(17) . . ?
C19 C20 H20 112.5 . . ?
C21 C20 H20 112.5 . . ?

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
C8 N1 C9 C5 3(2) . . . . ?
Er1 N1 C9 C5 -173.4(13) . . . . ?
C8 N1 C9 C1 -178.5(15) . . . . ?
Er1 N1 C9 C1 4.9(18) . . . . ?
Mg1 O2 C10 C11 -49(2) . . . . ?
Er1 O2 C10 C11 179.6(12) 2_766 . . . ?
Mg1 O2 C10 C18 128.7(13) . . . . ?
Er1 O2 C10 C18 -2.5(17) 2_766 . . . ?
C17 N2 C18 C10 175.7(16) . . . . ?
Er1 N2 C18 C10 -0.4(17) 2_766 . . . ?
C17 N2 C18 C14 -3(2) . . . . ?
Er1 N2 C18 C14 -178.8(12) 2_766 . . . ?
O2 C10 C18 N2 2(2) . . . . ?
C11 C10 C18 N2 179.9(14) . . . . ?
O2 C10 C18 C14 -179.7(14) . . . . ?
C11 C10 C18 C14 -2(2) . . . . ?
Mg1 O3 C19 C20 13(3) . . . . ?
Er1 O3 C19 C20 -155.4(19) . . . . ?
Mg1 O3 C19 C27 177.4(12) . . . . ?
Er1 O3 C19 C27 9(2) . . . . ?
C26 N3 C27 C19 -179.5(16) . . . . ?
Er1 N3 C27 C19 -0.9(18) . . . . ?
C26 N3 C27 C23 -2(2) . . . . ?
Er1 N3 C27 C23 176.1(12) . . . . ?
C20 C19 C27 N3 163.4(16) . . . . ?
O3 C19 C27 N3 -5(2) . . . . ?
C20 C19 C27 C23 -14(2) . . . . ?
O3 C19 C27 C23 178.2(15) . . . . ?
Mg1 O4 C29 C30 -57(2) . . . . ?
Er1 O4 C29 C30 172.8(12) . . . . ?
Mg1 O4 C29 C37 125.9(12) . . . . ?
Er1 O4 C29 C37 -4.0(18) . . . . ?
Er1 O1 C1 C2 171.6(13) . . . . ?
Er1 O1 C1 C9 -9(2) . . . . ?
N1 C9 C1 O1 2(2) . . . . ?
C5 C9 C1 O1 -179.4(16) . . . . ?
N1 C9 C1 C2 -178.5(15) . . . . ?
C5 C9 C1 C2 0(3) . . . . ?
O1 C1 C2 C3 179.1(18) . . . . ?
C9 C1 C2 C3 0(3) . . . . ?
C36 N4 C37 C33 2(2) . . . . ?
Er1 N4 C37 C33 -175.7(12) . . . . ?
C36 N4 C37 C29 -178.4(15) . . . . ?
Er1 N4 C37 C29 3.6(17) . . . . ?
O4 C29 C37 N4 0(2) . . . . ?
C30 C29 C37 N4 -177.2(14) . . . . ?
O4 C29 C37 C33 179.2(14) . . . . ?
C30 C29 C37 C33 2(2) . . . . ?
C9 N1 C8 C7 -3(3) . . . . ?
Er1 N1 C8 C7 173.3(15) . . . . ?
N2 C18 C14 C15 3(2) . . . . ?
C10 C18 C14 C15 -175.2(17) . . . . ?
N2 C18 C14 C13 176.7(16) . . . . ?
C10 C18 C14 C13 -2(2) . . . . ?
N3 C27 C23 C22 -178.2(18) . . . . ?
C19 C27 C23 C22 -1(3) . . . . ?
N3 C27 C23 C24 4(3) . . . . ?
C19 C27 C23 C24 -179.4(18) . . . . ?
C15 C14 C13 C12 179(2) . . . . ?
C18 C14 C13 C12 7(3) . . . . ?
C27 N3 C26 C25 2(3) . . . . ?
Er1 N3 C26 C25 -176.6(15) . . . . ?
C18 N2 C17 C16 2(3) . . . . ?
Er1 N2 C17 C16 177.9(18) 2_766 . . . ?
C37 N4 C36 C35 -3(3) . . . . ?
Er1 N4 C36 C35 174.9(14) . . . . ?
C14 C13 C12 C11 -8(3) . . . . ?
N3 C26 C25 C24 -2(4) . . . . ?
C26 C25 C24 C23 4(4) . . . . ?
C22 C23 C24 C25 178(2) . . . . ?
C27 C23 C24 C25 -4(3) . . . . ?
C13 C14 C15 C16 -176(2) . . . . ?
C18 C14 C15 C16 -3(3) . . . . ?
O2 C10 C11 C12 178.5(15) . . . . ?
C18 C10 C11 C12 1(2) . . . . ?
C13 C12 C11 C10 4(3) . . . . ?
O4 C29 C30 C31 -178.4(16) . . . . ?
C37 C29 C30 C31 -2(2) . . . . ?
N1 C9 C5 C6 -2(3) . . . . ?
C1 C9 C5 C6 179.9(17) . . . . ?
N1 C9 C5 C4 178.0(17) . . . . ?
C1 C9 C5 C4 0(3) . . . . ?
N4 C36 C35 C34 2(3) . . . . ?
N4 C37 C33 C34 -1(3) . . . . ?
C29 C37 C33 C34 -179.9(16) . . . . ?
N4 C37 C33 C32 178.8(16) . . . . ?
C29 C37 C33 C32 -1(2) . . . . ?
C9 C5 C6 C7 0(3) . . . . ?
C4 C5 C6 C7 -180(2) . . . . ?
C6 C5 C4 C3 -179(2) . . . . ?
C9 C5 C4 C3 1(3) . . . . ?
C34 C33 C32 C31 177.6(19) . . . . ?
C37 C33 C32 C31 -2(3) . . . . ?
N1 C8 C7 C6 1(3) . . . . ?
C5 C6 C7 C8 0(3) . . . . ?
C5 C4 C3 C2 -1(4) . . . . ?
C1 C2 C3 C4 1(4) . . . . ?
C36 C35 C34 C33 0(3) . . . . ?
C37 C33 C34 C35 0(3) . . . . ?
C32 C33 C34 C35 -180(2) . . . . ?
C24 C23 C22 C21 -180(2) . . . . ?
C27 C23 C22 C21 3(3) . . . . ?
C20 C21 C22 C23 11(3) . . . . ?
C33 C32 C31 C30 2(3) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C14 C15 C16 C17 3(4) . . . . ?
N2 C17 C16 C15 -2(4) . . . . ?
O3 C19 C20 C21 -157(3) . . . . ?
C27 C19 C20 C21 38(4) . . . . ?
C22 C21 C20 C19 -37(4) . . . . ?

_refine_diff_density_max         5.257
_refine_diff_density_min         -3.326
_refine_diff_density_rms         0.253

_shelxl_version_number           2013-2

