# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p120910f1
_audit_creation_date             2013-05-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '9(O), C12 H36 Dy1 N9 O30 Zn6, 2(N1 O3)'
_chemical_formula_sum            'C12 H54 Dy N11 O45 Zn6'
_chemical_formula_weight         1627.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12CD1DY1
_chemical_oxdiff_usercomment     CD1DY1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 '-x, -y, -z'
8 '-x+y, -x, -z-1/2'
9 'y, -x+y, -z'
10 'x, y, -z-1/2'
11 'x-y, x, -z'
12 '-y, x-y, -z-1/2'

_cell_length_a                   14.5144(4)
_cell_length_b                   14.5144(4)
_cell_length_c                   15.2404(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2780.51(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9872
_cell_measurement_theta_min      3.1020
_exptl_absorpt_coefficient_mu    3.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58097
_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    1.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5702
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.51
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   39.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  178.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -37.0000  120.0000 89
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0062129000
_diffrn_orient_matrix_UB_12      -0.0451117000
_diffrn_orient_matrix_UB_13      -0.0230931000
_diffrn_orient_matrix_UB_21      0.0558653000
_diffrn_orient_matrix_UB_22      0.0253556000
_diffrn_orient_matrix_UB_23      -0.0060170000
_diffrn_orient_matrix_UB_31      0.0047205000
_diffrn_orient_matrix_UB_32      -0.0223571000
_diffrn_orient_matrix_UB_33      0.0400096000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1521
_reflns_number_total             1684
_reflns_odcompleteness_completeness 99.70
_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  
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1684
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+5.6055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0842
_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 N(H,H) groups
 At 1.5 times of:
  All C(H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
3. Others
 Fixed Sof: O9(0.33333)
4.a Riding coordinates:
 C2(H2A,H2B)
4.b Rotating group:
 O6(H6A,H6B)
4.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_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
O9 O 0.179(3) 0.001(3) 0.113(3) 0.233(14) Uani 0.33 1 d PU . .
Dy1 Dy 0.6667 0.3333 0.2500 0.01692(16) Uani 1 6 d S . .
Zn1 Zn 0.51183(4) 0.42354(4) 0.13638(3) 0.02938(18) Uani 1 1 d . . .
O1 O 0.5923(3) 0.4522(3) 0.2500 0.0221(8) Uani 1 2 d S . .
O4 O 0.3790(4) 0.3360(4) 0.2500 0.0487(13) Uani 1 2 d S . .
O5 O 0.2450(5) 0.3274(7) 0.3195(4) 0.124(2) Uani 1 1 d . . .
O2 O 0.5325(2) 0.2860(2) 0.13699(18) 0.0267(7) Uani 1 1 d . . .
O3 O 0.4854(3) 0.1357(2) 0.0641(2) 0.0373(8) Uani 1 1 d . . .
O6 O 0.4847(3) 0.5498(3) 0.1326(3) 0.0479(9) Uani 1 1 d . . .
H6A H 0.5119 0.5926 0.1792 0.072 Uiso 1 1 d R . .
H6B H 0.4152 0.5279 0.1317 0.072 Uiso 1 1 d R . .
N2 N 0.2891(6) 0.3302(7) 0.2500 0.067(2) Uani 1 2 d S . .
N1 N 0.4023(3) 0.3306(3) 0.0443(3) 0.0403(10) Uani 1 1 d . . .
H1A H 0.3370 0.3119 0.0644 0.048 Uiso 1 1 calc R . .
H1B H 0.4134 0.3693 -0.0047 0.048 Uiso 1 1 calc R . .
C2 C 0.4051(5) 0.2352(4) 0.0220(4) 0.0492(14) Uani 1 1 d . . .
H2A H 0.4275 0.2403 -0.0386 0.074 Uiso 1 1 d R . .
H2B H 0.3341 0.1741 0.0269 0.074 Uiso 1 1 d R . .
C1 C 0.4806(3) 0.2180(3) 0.0783(3) 0.0282(9) Uani 1 1 d . . .
O7 O 0.3082(4) 0.5737(3) 0.1361(4) 0.096(2) Uani 1 1 d . . .
N3 N 0.3333 0.6667 0.1342(6) 0.055(2) Uani 1 3 d S . .
O10 O 0.3252(9) 0.1070(8) 0.2500 0.147(4) Uani 1 2 d S . .
O8 O 0.0934(7) 0.3926(8) 0.2500 0.105(3) Uani 1 2 d S . .
O11 O 0.0000 0.0000 0.0000 2.0000(13) Uani 1 6 d SU . .


_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 Zn1 3.5644(5) 8_666 ?
Dy1 Zn1 3.5644(5) 12_656 ?
Dy1 Zn1 3.5644(5) 3_655 ?
Dy1 O1 2.450(4) . ?
Dy1 O1 2.450(4) 3_655 ?
Dy1 O1 2.450(4) 8_666 ?
Dy1 O2 2.428(3) 10_556 ?
Dy1 O2 2.428(3) . ?
Dy1 O2 2.428(3) 5_665 ?
Dy1 O2 2.428(3) 8_666 ?
Dy1 O2 2.428(3) 12_656 ?
Dy1 O2 2.428(3) 3_655 ?
Zn1 O1 2.0127(19) . ?
Zn1 O4 2.425(3) . ?
Zn1 O2 2.161(3) . ?
Zn1 O3 2.084(3) 5_665 ?
Zn1 O6 2.059(3) . ?
Zn1 N1 2.042(4) . ?
O1 Zn1 2.0127(19) 10_556 ?
O4 Zn1 2.425(3) 10_556 ?
O4 N2 1.265(8) . ?
O5 N2 1.227(6) . ?
O2 C1 1.264(5) . ?
O3 Zn1 2.084(3) 3_655 ?
O3 C1 1.250(5) . ?
O6 H6A 0.8953 . ?
O6 H6B 0.8931 . ?
N2 O5 1.227(6) 10_556 ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 C2 1.445(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9695 . ?
C2 C1 1.508(6) . ?
O7 N3 1.210(4) . ?
N3 O7 1.210(4) 5_565 ?
N3 O7 1.210(4) 3_665 ?

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
Zn1 Dy1 Zn1 98.394(11) 12_656 8_666 ?
Zn1 Dy1 Zn1 128.171(5) 3_655 8_666 ?
Zn1 Dy1 Zn1 58.131(17) 3_655 12_656 ?
O1 Dy1 Zn1 32.95(4) 8_666 8_666 ?
O1 Dy1 Zn1 129.14(7) 3_655 8_666 ?
O1 Dy1 Zn1 129.14(7) . 3_655 ?
O1 Dy1 Zn1 32.95(4) 3_655 3_655 ?
O1 Dy1 Zn1 102.00(8) . 8_666 ?
O1 Dy1 Zn1 102.00(8) 8_666 12_656 ?
O1 Dy1 Zn1 102.00(8) 8_666 3_655 ?
O1 Dy1 Zn1 129.14(7) . 12_656 ?
O1 Dy1 Zn1 32.95(4) 3_655 12_656 ?
O1 Dy1 O1 120.0 8_666 3_655 ?
O1 Dy1 O1 120.000(1) 8_666 . ?
O1 Dy1 O1 120.000(1) 3_655 . ?
O2 Dy1 Zn1 83.36(7) 5_665 8_666 ?
O2 Dy1 Zn1 103.90(7) 8_666 12_656 ?
O2 Dy1 Zn1 158.34(7) . 8_666 ?
O2 Dy1 Zn1 103.90(7) 10_556 8_666 ?
O2 Dy1 Zn1 36.40(7) 12_656 12_656 ?
O2 Dy1 Zn1 158.34(7) 5_665 12_656 ?
O2 Dy1 Zn1 102.71(7) . 12_656 ?
O2 Dy1 Zn1 62.02(6) 10_556 12_656 ?
O2 Dy1 Zn1 83.36(7) 3_655 12_656 ?
O2 Dy1 Zn1 83.36(7) 12_656 3_655 ?
O2 Dy1 Zn1 158.34(7) 8_666 3_655 ?
O2 Dy1 Zn1 36.40(6) 3_655 3_655 ?
O2 Dy1 Zn1 102.71(7) 10_556 3_655 ?
O2 Dy1 Zn1 103.90(7) 5_665 3_655 ?
O2 Dy1 Zn1 102.71(7) 3_655 8_666 ?
O2 Dy1 Zn1 62.02(7) 12_656 8_666 ?
O2 Dy1 Zn1 62.02(6) . 3_655 ?
O2 Dy1 Zn1 36.40(6) 8_666 8_666 ?
O2 Dy1 O1 68.01(9) . . ?
O2 Dy1 O1 68.01(9) 10_556 . ?
O2 Dy1 O1 70.74(9) 5_665 . ?
O2 Dy1 O1 70.74(9) 8_666 . ?
O2 Dy1 O1 134.78(7) 12_656 . ?
O2 Dy1 O1 70.74(9) 10_556 3_655 ?
O2 Dy1 O1 134.78(7) 3_655 . ?
O2 Dy1 O1 70.74(9) . 3_655 ?
O2 Dy1 O1 134.78(7) 5_665 3_655 ?
O2 Dy1 O1 134.78(7) 8_666 3_655 ?
O2 Dy1 O1 68.01(9) 12_656 3_655 ?
O2 Dy1 O1 68.01(9) 3_655 3_655 ?
O2 Dy1 O1 134.78(7) 10_556 8_666 ?
O2 Dy1 O1 134.78(7) . 8_666 ?
O2 Dy1 O1 68.01(9) 5_665 8_666 ?
O2 Dy1 O1 68.01(9) 8_666 8_666 ?
O2 Dy1 O1 70.74(9) 3_655 8_666 ?
O2 Dy1 O1 70.74(9) 12_656 8_666 ?
O2 Dy1 O2 90.37(14) . 10_556 ?
O2 Dy1 O2 138.73(5) 5_665 10_556 ?
O2 Dy1 O2 75.24(11) 8_666 10_556 ?
O2 Dy1 O2 75.24(11) 12_656 10_556 ?
O2 Dy1 O2 138.73(5) 3_655 10_556 ?
O2 Dy1 O2 75.24(11) 5_665 . ?
O2 Dy1 O2 138.73(5) 8_666 . ?
O2 Dy1 O2 138.73(5) 12_656 . ?
O2 Dy1 O2 75.24(11) 3_655 . ?
O2 Dy1 O2 90.37(14) 8_666 5_665 ?
O2 Dy1 O2 138.73(5) 12_656 5_665 ?
O2 Dy1 O2 75.24(11) 3_655 5_665 ?
O2 Dy1 O2 75.24(11) 12_656 8_666 ?
O2 Dy1 O2 138.73(5) 3_655 8_666 ?
O2 Dy1 O2 90.37(14) 3_655 12_656 ?
O1 Zn1 Dy1 41.44(10) . . ?
O1 Zn1 O4 73.82(12) . . ?
O1 Zn1 O2 81.54(12) . . ?
O1 Zn1 O3 92.75(13) . 5_665 ?
O1 Zn1 O6 100.96(15) . . ?
O1 Zn1 N1 155.13(15) . . ?
O4 Zn1 Dy1 86.73(10) . . ?
O2 Zn1 Dy1 41.82(7) . . ?
O2 Zn1 O4 87.37(15) . . ?
O3 Zn1 Dy1 84.54(8) 5_665 . ?
O3 Zn1 O4 166.36(12) 5_665 . ?
O3 Zn1 O2 93.05(12) 5_665 . ?
O6 Zn1 Dy1 140.98(11) . . ?
O6 Zn1 O4 91.76(16) . . ?
O6 Zn1 O2 177.02(13) . . ?
O6 Zn1 O3 88.46(14) . 5_665 ?
N1 Zn1 Dy1 121.10(11) . . ?
N1 Zn1 O4 89.55(15) . . ?
N1 Zn1 O2 79.30(13) . . ?
N1 Zn1 O3 103.93(15) . 5_665 ?
N1 Zn1 O6 97.85(15) . . ?
Zn1 O1 Dy1 105.61(11) . . ?
Zn1 O1 Dy1 105.61(11) 10_556 . ?
Zn1 O1 Zn1 118.71(18) . 10_556 ?
Zn1 O4 Zn1 91.14(16) 10_556 . ?
N2 O4 Zn1 123.9(3) . 10_556 ?
N2 O4 Zn1 123.9(3) . . ?
Zn1 O2 Dy1 101.77(10) . . ?
C1 O2 Dy1 143.4(3) . . ?
C1 O2 Zn1 114.5(3) . . ?
C1 O3 Zn1 124.8(3) . 3_655 ?
Zn1 O6 H6A 112.4 . . ?
Zn1 O6 H6B 111.6 . . ?
H6A O6 H6B 106.6 . . ?
O5 N2 O4 120.4(4) 10_556 . ?
O5 N2 O4 120.4(4) . . ?
O5 N2 O5 119.2(8) 10_556 . ?
Zn1 N1 H1A 108.7 . . ?
Zn1 N1 H1B 108.7 . . ?
H1A N1 H1B 107.6 . . ?
C2 N1 Zn1 114.2(3) . . ?
C2 N1 H1A 108.7 . . ?
C2 N1 H1B 108.7 . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C1 113.3(4) . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 109.4 . . ?
O2 C1 C2 118.1(4) . . ?
O3 C1 O2 125.0(4) . . ?
O3 C1 C2 116.8(4) . . ?
O7 N3 O7 119.94(5) 5_565 3_665 ?
O7 N3 O7 119.94(5) 5_565 . ?
O7 N3 O7 119.94(5) 3_665 . ?

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 Zn1 O1 Zn1 -118.1(3) . . . 10_556 ?
Dy1 Zn1 O4 Zn1 50.45(12) . . . 10_556 ?
Dy1 Zn1 O4 N2 -176.2(5) . . . . ?
Dy1 Zn1 O2 C1 -175.2(3) . . . . ?
Dy1 Zn1 N1 C2 -8.2(4) . . . . ?
Dy1 O2 C1 O3 4.0(8) . . . . ?
Dy1 O2 C1 C2 -177.4(4) . . . . ?
Zn1 Dy1 Zn1 O1 161.02(14) 3_655 . . . ?
Zn1 Dy1 Zn1 O1 105.28(14) 12_656 . . . ?
Zn1 Dy1 Zn1 O1 -43.39(14) 8_666 . . . ?
Zn1 Dy1 Zn1 O4 -112.47(11) 8_666 . . . ?
Zn1 Dy1 Zn1 O4 36.19(11) 12_656 . . . ?
Zn1 Dy1 Zn1 O4 91.94(11) 3_655 . . . ?
Zn1 Dy1 Zn1 O2 -53.53(12) 12_656 . . . ?
Zn1 Dy1 Zn1 O2 157.81(12) 8_666 . . . ?
Zn1 Dy1 Zn1 O2 2.22(12) 3_655 . . . ?
Zn1 Dy1 Zn1 O3 57.04(9) 8_666 . . 5_665 ?
Zn1 Dy1 Zn1 O3 -154.30(10) 12_656 . . 5_665 ?
Zn1 Dy1 Zn1 O3 -98.55(9) 3_655 . . 5_665 ?
Zn1 Dy1 Zn1 O6 -23.71(17) 8_666 . . . ?
Zn1 Dy1 Zn1 O6 124.95(17) 12_656 . . . ?
Zn1 Dy1 Zn1 O6 -179.30(17) 3_655 . . . ?
Zn1 Dy1 Zn1 N1 160.03(15) 8_666 . . . ?
Zn1 Dy1 Zn1 N1 4.44(15) 3_655 . . . ?
Zn1 Dy1 Zn1 N1 -51.31(15) 12_656 . . . ?
Zn1 Dy1 O1 Zn1 146.49(11) 8_666 . . . ?
Zn1 Dy1 O1 Zn1 -102.08(8) 12_656 . . . ?
Zn1 Dy1 O1 Zn1 -24.51(17) 3_655 . . . ?
Zn1 Dy1 O1 Zn1 102.08(8) 3_655 . . 10_556 ?
Zn1 Dy1 O1 Zn1 24.51(17) 12_656 . . 10_556 ?
Zn1 Dy1 O1 Zn1 -86.93(13) 8_666 . . 10_556 ?
Zn1 Dy1 O2 Zn1 -177.51(13) 3_655 . . . ?
Zn1 Dy1 O2 Zn1 -53.6(2) 8_666 . . . ?
Zn1 Dy1 O2 Zn1 139.60(8) 12_656 . . . ?
Zn1 Dy1 O2 C1 -4.9(4) 3_655 . . . ?
Zn1 Dy1 O2 C1 -47.8(5) 12_656 . . . ?
Zn1 Dy1 O2 C1 119.0(4) 8_666 . . . ?
Zn1 O4 N2 O5 30.6(11) . . . 10_556 ?
Zn1 O4 N2 O5 149.4(7) 10_556 . . 10_556 ?
Zn1 O4 N2 O5 -30.6(11) 10_556 . . . ?
Zn1 O4 N2 O5 -149.4(7) . . . . ?
Zn1 O2 C1 O3 176.0(4) . . . . ?
Zn1 O2 C1 C2 -5.4(5) . . . . ?
Zn1 O3 C1 O2 2.1(6) 3_655 . . . ?
Zn1 O3 C1 C2 -176.5(3) 3_655 . . . ?
Zn1 N1 C2 C1 6.1(6) . . . . ?
O1 Dy1 Zn1 O1 127.73(10) 3_655 . . . ?
O1 Dy1 Zn1 O1 -85.95(7) 8_666 . . . ?
O1 Dy1 Zn1 O4 -69.08(18) . . . . ?
O1 Dy1 Zn1 O4 58.65(12) 3_655 . . . ?
O1 Dy1 Zn1 O4 -155.04(13) 8_666 . . . ?
O1 Dy1 Zn1 O2 115.24(14) 8_666 . . . ?
O1 Dy1 Zn1 O2 -158.80(19) . . . . ?
O1 Dy1 Zn1 O2 -31.07(12) 3_655 . . . ?
O1 Dy1 Zn1 O3 100.42(17) . . . 5_665 ?
O1 Dy1 Zn1 O3 -131.85(10) 3_655 . . 5_665 ?
O1 Dy1 Zn1 O3 14.47(12) 8_666 . . 5_665 ?
O1 Dy1 Zn1 O6 19.7(2) . . . . ?
O1 Dy1 Zn1 O6 147.40(18) 3_655 . . . ?
O1 Dy1 Zn1 O6 -66.28(18) 8_666 . . . ?
O1 Dy1 Zn1 N1 -28.85(15) 3_655 . . . ?
O1 Dy1 Zn1 N1 117.46(16) 8_666 . . . ?
O1 Dy1 Zn1 N1 -156.6(2) . . . . ?
O1 Dy1 O1 Zn1 -116.71(12) 8_666 . . 10_556 ?
O1 Dy1 O1 Zn1 63.29(12) 3_655 . . 10_556 ?
O1 Dy1 O1 Zn1 116.71(12) 8_666 . . . ?
O1 Dy1 O1 Zn1 -63.29(12) 3_655 . . . ?
O1 Dy1 O2 Zn1 147.67(13) 3_655 . . . ?
O1 Dy1 O2 Zn1 -98.79(16) 8_666 . . . ?
O1 Dy1 O2 Zn1 12.24(10) . . . . ?
O1 Dy1 O2 C1 -39.7(4) 3_655 . . . ?
O1 Dy1 O2 C1 -175.2(5) . . . . ?
O1 Dy1 O2 C1 73.8(5) 8_666 . . . ?
O1 Zn1 O4 Zn1 10.38(14) . . . 10_556 ?
O1 Zn1 O4 N2 143.7(5) . . . . ?
O1 Zn1 O2 Dy1 -14.00(12) . . . . ?
O1 Zn1 O2 C1 170.8(3) . . . . ?
O1 Zn1 N1 C2 -46.9(6) . . . . ?
O4 Zn1 O1 Dy1 103.82(18) . . . . ?
O4 Zn1 O1 Zn1 -14.3(2) . . . 10_556 ?
O4 Zn1 O2 Dy1 -88.02(12) . . . . ?
O4 Zn1 O2 C1 96.8(3) . . . . ?
O4 Zn1 N1 C2 -94.1(4) . . . . ?
O2 Dy1 Zn1 O1 -162.26(16) 3_655 . . . ?
O2 Dy1 Zn1 O1 67.9(2) 12_656 . . . ?
O2 Dy1 Zn1 O1 -14.10(16) 8_666 . . . ?
O2 Dy1 Zn1 O1 -97.64(16) 5_665 . . . ?
O2 Dy1 Zn1 O1 158.80(19) . . . . ?
O2 Dy1 Zn1 O1 59.09(16) 10_556 . . . ?
O2 Dy1 Zn1 O4 -9.99(13) 10_556 . . . ?
O2 Dy1 Zn1 O4 89.72(16) . . . . ?
O2 Dy1 Zn1 O4 -166.73(13) 5_665 . . . ?
O2 Dy1 Zn1 O4 -83.18(13) 8_666 . . . ?
O2 Dy1 Zn1 O4 -1.2(2) 12_656 . . . ?
O2 Dy1 Zn1 O4 128.66(13) 3_655 . . . ?
O2 Dy1 Zn1 O2 -99.71(17) 10_556 . . . ?
O2 Dy1 Zn1 O2 103.55(19) 5_665 . . . ?
O2 Dy1 Zn1 O2 -172.90(8) 8_666 . . . ?
O2 Dy1 Zn1 O2 -90.9(3) 12_656 . . . ?
O2 Dy1 Zn1 O2 38.94(13) 3_655 . . . ?
O2 Dy1 Zn1 O3 159.51(12) 10_556 . . 5_665 ?
O2 Dy1 Zn1 O3 -100.77(15) . . . 5_665 ?
O2 Dy1 Zn1 O3 2.78(12) 5_665 . . 5_665 ?
O2 Dy1 Zn1 O3 86.33(12) 8_666 . . 5_665 ?
O2 Dy1 Zn1 O3 168.3(2) 12_656 . . 5_665 ?
O2 Dy1 Zn1 O3 -61.84(12) 3_655 . . 5_665 ?
O2 Dy1 Zn1 O6 78.76(18) 10_556 . . . ?
O2 Dy1 Zn1 O6 178.5(2) . . . . ?
O2 Dy1 Zn1 O6 -77.97(19) 5_665 . . . ?
O2 Dy1 Zn1 O6 5.58(18) 8_666 . . . ?
O2 Dy1 Zn1 O6 87.5(3) 12_656 . . . ?
O2 Dy1 Zn1 O6 -142.59(18) 3_655 . . . ?
O2 Dy1 Zn1 N1 -97.49(16) 10_556 . . . ?
O2 Dy1 Zn1 N1 2.22(18) . . . . ?
O2 Dy1 Zn1 N1 105.77(17) 5_665 . . . ?
O2 Dy1 Zn1 N1 -170.68(16) 8_666 . . . ?
O2 Dy1 Zn1 N1 -88.7(2) 12_656 . . . ?
O2 Dy1 Zn1 N1 41.16(16) 3_655 . . . ?
O2 Dy1 O1 Zn1 24.6(2) 3_655 . . . ?
O2 Dy1 O1 Zn1 -151.21(10) 12_656 . . . ?
O2 Dy1 O1 Zn1 165.42(16) 8_666 . . . ?
O2 Dy1 O1 Zn1 68.00(12) 5_665 . . . ?
O2 Dy1 O1 Zn1 -13.38(12) . . . . ?
O2 Dy1 O1 Zn1 -113.20(17) 10_556 . . . ?
O2 Dy1 O1 Zn1 151.21(10) 3_655 . . 10_556 ?
O2 Dy1 O1 Zn1 -24.6(2) 12_656 . . 10_556 ?
O2 Dy1 O1 Zn1 -68.00(12) 8_666 . . 10_556 ?
O2 Dy1 O1 Zn1 -165.42(16) 5_665 . . 10_556 ?
O2 Dy1 O1 Zn1 113.20(17) . . . 10_556 ?
O2 Dy1 O1 Zn1 13.38(12) 10_556 . . 10_556 ?
O2 Dy1 O2 Zn1 145.99(14) 12_656 . . . ?
O2 Dy1 O2 Zn1 78.26(12) 10_556 . . . ?
O2 Dy1 O2 Zn1 -140.88(10) 3_655 . . . ?
O2 Dy1 O2 Zn1 -62.60(15) 5_665 . . . ?
O2 Dy1 O2 Zn1 10.53(11) 8_666 . . . ?
O2 Dy1 O2 C1 110.0(4) 5_665 . . . ?
O2 Dy1 O2 C1 -109.1(4) 10_556 . . . ?
O2 Dy1 O2 C1 -176.9(5) 8_666 . . . ?
O2 Dy1 O2 C1 31.7(5) 3_655 . . . ?
O2 Dy1 O2 C1 -41.4(4) 12_656 . . . ?
O2 Zn1 O1 Dy1 14.11(12) . . . . ?
O2 Zn1 O1 Zn1 -104.0(2) . . . 10_556 ?
O2 Zn1 O4 Zn1 92.33(14) . . . 10_556 ?
O2 Zn1 O4 N2 -134.3(5) . . . . ?
O2 Zn1 N1 C2 -6.7(4) . . . . ?
O3 Zn1 O1 Dy1 -78.57(14) 5_665 . . . ?
O3 Zn1 O1 Zn1 163.29(19) 5_665 . . 10_556 ?
O3 Zn1 O4 Zn1 0.2(7) 5_665 . . 10_556 ?
O3 Zn1 O4 N2 133.6(6) 5_665 . . . ?
O3 Zn1 O2 Dy1 78.33(13) 5_665 . . . ?
O3 Zn1 O2 C1 -96.8(3) 5_665 . . . ?
O3 Zn1 N1 C2 83.8(4) 5_665 . . . ?
O6 Zn1 O1 Dy1 -167.53(14) . . . . ?
O6 Zn1 O1 Zn1 74.3(2) . . . 10_556 ?
O6 Zn1 O4 Zn1 -90.52(17) . . . 10_556 ?
O6 Zn1 O4 N2 42.8(5) . . . . ?
O6 Zn1 O2 Dy1 -161(3) . . . . ?
O6 Zn1 O2 C1 24(3) . . . . ?
O6 Zn1 N1 C2 174.2(4) . . . . ?
N1 Zn1 O1 Dy1 54.0(4) . . . . ?
N1 Zn1 O1 Zn1 -64.1(4) . . . 10_556 ?
N1 Zn1 O4 Zn1 171.64(16) . . . 10_556 ?
N1 Zn1 O4 N2 -55.0(5) . . . . ?
N1 Zn1 O2 Dy1 -178.07(16) . . . . ?
N1 Zn1 O2 C1 6.8(3) . . . . ?
N1 C2 C1 O2 -0.3(7) . . . . ?
N1 C2 C1 O3 178.4(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 948391'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p121102a
_audit_creation_date             2013-07-11
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H36 Er1 N9 O30 Zn6, 2(N1 O3), 9(O)'
_chemical_formula_sum            'C12 H54 Er N11 O45 Zn6'
_chemical_formula_weight         1632.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1Er1Zn1
_chemical_oxdiff_usercomment     xg-201210-17-2
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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 '-x, -y, -z'
8 '-x+y, -x, -z-1/2'
9 'y, -x+y, -z'
10 'x, y, -z-1/2'
11 'x-y, x, -z'
12 '-y, x-y, -z-1/2'

_cell_length_a                   14.4193(6)
_cell_length_b                   14.4193(6)
_cell_length_c                   15.0388(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2707.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2530
_cell_measurement_temperature    122.10(10)
_cell_measurement_theta_max      29.0754
_cell_measurement_theta_min      3.1271
_exptl_absorpt_coefficient_mu    4.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79647
_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    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5311
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.13
_diffrn_ambient_temperature      122.10(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   38.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  178.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   62.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   57.0000  120.0000 65
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0492101000
_diffrn_orient_matrix_UB_12      0.0164280000
_diffrn_orient_matrix_UB_13      0.0223080000
_diffrn_orient_matrix_UB_21      -0.0191031000
_diffrn_orient_matrix_UB_22      -0.0536188000
_diffrn_orient_matrix_UB_23      0.0135452000
_diffrn_orient_matrix_UB_31      0.0217173000
_diffrn_orient_matrix_UB_32      -0.0090943000
_diffrn_orient_matrix_UB_33      -0.0391614000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1443
_reflns_number_total             1620
_reflns_odcompleteness_completeness 99.69
_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  
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+4.0458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0961
_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,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O10(0.33333)
3.a Rotating group:
 O6(H6A,H6B)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D)
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.3333 0.6667 0.7500 0.01982(15) Uani 1 6 d S . .
Zn1 Zn 0.48913(4) 0.57627(4) 0.63556(4) 0.02692(17) Uani 1 1 d . . .
O3 O 0.4517(3) 0.8588(3) 0.7500 0.0228(10) Uani 1 2 d S . .
O1 O 0.4678(3) 0.7142(3) 0.6365(2) 0.0256(7) Uani 1 1 d . . .
O2 O 0.3507(3) 0.4848(3) 0.5627(2) 0.0309(8) Uani 1 1 d . . .
O6 O 0.5170(3) 0.4506(3) 0.6331(3) 0.0389(9) Uani 1 1 d . . .
H6A H 0.4807 0.4044 0.6743 0.058 Uiso 1 1 d R . .
H6B H 0.5844 0.4735 0.6421 0.058 Uiso 1 1 d R . .
O4 O 0.6229(4) 0.6679(4) 0.7500 0.0386(13) Uani 1 2 d S . .
N3 N 0.6667 0.3333 0.6359(7) 0.049(2) Uani 1 3 d S . .
C2 C 0.5207(4) 0.7840(4) 0.5775(3) 0.0270(11) Uani 1 1 d . . .
N1 N 0.6001(4) 0.6706(3) 0.5425(3) 0.0375(11) Uani 1 1 d . . .
H1A H 0.6659 0.6899 0.5631 0.045 Uiso 1 1 calc R . .
H1B H 0.5895 0.6320 0.4927 0.045 Uiso 1 1 calc R . .
N2 N 0.7137(6) 0.6700(7) 0.7500 0.056(2) Uani 1 2 d S . .
O7 O 0.6948(4) 0.4292(4) 0.6376(5) 0.0805(19) Uani 1 1 d . . .
C1 C 0.5962(5) 0.7651(5) 0.5206(4) 0.0455(15) Uani 1 1 d . . .
H1C H 0.5747 0.7606 0.4589 0.055 Uiso 1 1 calc R . .
H1D H 0.6677 0.8265 0.5262 0.055 Uiso 1 1 calc R . .
O5 O 0.7553(4) 0.6709(6) 0.6805(4) 0.103(2) Uani 1 1 d . . .
O11 O 1.0000 1.0000 0.5000 0.227(16) Uani 1 6 d S . .
O9 O 0.2149(6) 0.3238(6) 0.7500 0.086(3) Uani 1 2 d S . .
O8 O 0.3871(6) 0.2996(5) 0.7500 0.0643(19) Uani 1 2 d S . .
O10 O 0.9977(18) 0.822(2) 0.603(2) 0.145(10) Uani 0.33 1 d P . .


_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 Zn1 3.5547(6) 5_565 ?
Er1 Zn1 3.5547(6) 3_665 ?
Er1 Zn1 3.5547(6) 12_667 ?
Er1 O3 2.421(4) 8_567 ?
Er1 O3 2.421(4) . ?
Er1 O3 2.421(4) 3_665 ?
Er1 O1 2.411(3) 8_567 ?
Er1 O1 2.411(3) 10_557 ?
Er1 O1 2.411(3) . ?
Er1 O1 2.411(3) 12_667 ?
Er1 O1 2.411(3) 3_665 ?
Er1 O1 2.411(3) 5_565 ?
Zn1 O3 2.012(2) 8_567 ?
Zn1 O1 2.159(3) . ?
Zn1 O2 2.072(3) . ?
Zn1 O6 2.043(4) . ?
Zn1 O4 2.425(4) . ?
Zn1 N1 2.048(4) . ?
O3 Zn1 2.012(2) 12_667 ?
O3 Zn1 2.012(2) 3_665 ?
O1 C2 1.271(6) . ?
O2 C2 1.242(6) 5_565 ?
O6 H6A 0.8670 . ?
O6 H6B 0.8657 . ?
O4 Zn1 2.425(4) 10_557 ?
O4 N2 1.294(9) . ?
N3 O7 1.231(5) 5_665 ?
N3 O7 1.231(5) 3_655 ?
N3 O7 1.231(5) . ?
C2 O2 1.242(6) 3_665 ?
C2 C1 1.512(7) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 C1 1.430(7) . ?
N2 O5 1.202(7) 10_557 ?
N2 O5 1.202(7) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?

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
Zn1 Er1 Zn1 98.533(12) 3_665 5_565 ?
Zn1 Er1 Zn1 128.112(5) 12_667 5_565 ?
Zn1 Er1 Zn1 57.915(19) 12_667 3_665 ?
O3 Er1 Zn1 32.91(5) 3_665 5_565 ?
O3 Er1 Zn1 129.29(8) . 5_565 ?
O3 Er1 Zn1 129.29(9) 8_567 12_667 ?
O3 Er1 Zn1 32.91(5) . 12_667 ?
O3 Er1 Zn1 101.91(10) 8_567 5_565 ?
O3 Er1 Zn1 101.91(9) 3_665 3_665 ?
O3 Er1 Zn1 101.91(9) 3_665 12_667 ?
O3 Er1 Zn1 129.29(9) 8_567 3_665 ?
O3 Er1 Zn1 32.91(5) . 3_665 ?
O3 Er1 O3 120.000(1) 3_665 . ?
O3 Er1 O3 120.000(2) 3_665 8_567 ?
O3 Er1 O3 120.000(2) . 8_567 ?
O1 Er1 Zn1 83.17(8) 8_567 5_565 ?
O1 Er1 Zn1 104.11(8) 5_565 3_665 ?
O1 Er1 Zn1 158.33(8) 10_557 5_565 ?
O1 Er1 Zn1 104.11(8) . 5_565 ?
O1 Er1 Zn1 36.45(8) 3_665 3_665 ?
O1 Er1 Zn1 158.33(8) 8_567 3_665 ?
O1 Er1 Zn1 102.58(8) 10_557 3_665 ?
O1 Er1 Zn1 62.11(8) . 3_665 ?
O1 Er1 Zn1 83.17(8) 12_667 3_665 ?
O1 Er1 Zn1 83.17(8) 3_665 12_667 ?
O1 Er1 Zn1 158.33(8) 5_565 12_667 ?
O1 Er1 Zn1 36.45(8) 12_667 12_667 ?
O1 Er1 Zn1 102.58(8) . 12_667 ?
O1 Er1 Zn1 104.11(8) 8_567 12_667 ?
O1 Er1 Zn1 102.58(8) 12_667 5_565 ?
O1 Er1 Zn1 62.11(8) 3_665 5_565 ?
O1 Er1 Zn1 62.11(8) 10_557 12_667 ?
O1 Er1 Zn1 36.45(8) 5_565 5_565 ?
O1 Er1 O3 68.04(11) 10_557 8_567 ?
O1 Er1 O3 68.04(11) . 8_567 ?
O1 Er1 O3 70.62(11) 8_567 8_567 ?
O1 Er1 O3 70.62(11) 5_565 8_567 ?
O1 Er1 O3 134.89(8) 3_665 8_567 ?
O1 Er1 O3 70.62(11) . . ?
O1 Er1 O3 134.89(8) 12_667 8_567 ?
O1 Er1 O3 70.62(11) 10_557 . ?
O1 Er1 O3 134.89(8) 8_567 . ?
O1 Er1 O3 134.89(8) 5_565 . ?
O1 Er1 O3 68.04(11) 3_665 . ?
O1 Er1 O3 68.04(11) 12_667 . ?
O1 Er1 O3 134.89(8) . 3_665 ?
O1 Er1 O3 134.89(8) 10_557 3_665 ?
O1 Er1 O3 68.04(11) 8_567 3_665 ?
O1 Er1 O3 68.04(11) 5_565 3_665 ?
O1 Er1 O3 70.62(11) 12_667 3_665 ?
O1 Er1 O3 70.62(11) 3_665 3_665 ?
O1 Er1 O1 90.14(16) 10_557 . ?
O1 Er1 O1 138.64(6) 8_567 . ?
O1 Er1 O1 75.41(12) 5_565 . ?
O1 Er1 O1 75.41(12) 3_665 . ?
O1 Er1 O1 138.64(6) 12_667 . ?
O1 Er1 O1 75.41(12) 8_567 10_557 ?
O1 Er1 O1 138.64(6) 5_565 10_557 ?
O1 Er1 O1 138.64(6) 3_665 10_557 ?
O1 Er1 O1 75.41(12) 12_667 10_557 ?
O1 Er1 O1 90.14(16) 5_565 8_567 ?
O1 Er1 O1 138.64(6) 3_665 8_567 ?
O1 Er1 O1 75.41(12) 12_667 8_567 ?
O1 Er1 O1 75.41(12) 3_665 5_565 ?
O1 Er1 O1 138.64(6) 12_667 5_565 ?
O1 Er1 O1 90.14(16) 12_667 3_665 ?
O3 Zn1 Er1 40.82(12) 8_567 . ?
O3 Zn1 O1 80.71(14) 8_567 . ?
O3 Zn1 O2 92.40(15) 8_567 . ?
O3 Zn1 O6 101.20(17) 8_567 . ?
O3 Zn1 O4 74.34(14) 8_567 . ?
O3 Zn1 N1 154.66(18) 8_567 . ?
O1 Zn1 Er1 41.56(8) . . ?
O1 Zn1 O4 86.26(16) . . ?
O2 Zn1 Er1 84.55(9) . . ?
O2 Zn1 O1 93.10(13) . . ?
O2 Zn1 O4 166.66(13) . . ?
O6 Zn1 Er1 140.76(11) . . ?
O6 Zn1 O1 177.21(15) . . ?
O6 Zn1 O2 88.86(15) . . ?
O6 Zn1 O4 92.29(17) . . ?
O6 Zn1 N1 98.16(17) . . ?
O4 Zn1 Er1 86.17(11) . . ?
N1 Zn1 Er1 120.96(13) . . ?
N1 Zn1 O1 79.43(15) . . ?
N1 Zn1 O2 104.23(17) . . ?
N1 Zn1 O4 88.77(16) . . ?
Zn1 O3 Er1 106.27(13) 12_667 . ?
Zn1 O3 Er1 106.27(13) 3_665 . ?
Zn1 O3 Zn1 117.6(2) 12_667 3_665 ?
Zn1 O1 Er1 101.99(12) . . ?
C2 O1 Er1 143.0(3) . . ?
C2 O1 Zn1 114.8(3) . . ?
C2 O2 Zn1 124.7(3) 5_565 . ?
Zn1 O6 H6A 110.9 . . ?
Zn1 O6 H6B 109.9 . . ?
H6A O6 H6B 108.2 . . ?
Zn1 O4 Zn1 90.43(17) . 10_557 ?
N2 O4 Zn1 122.2(3) . . ?
N2 O4 Zn1 122.2(3) . 10_557 ?
O7 N3 O7 119.96(4) 5_665 3_655 ?
O7 N3 O7 119.96(5) 5_665 . ?
O7 N3 O7 119.96(4) 3_655 . ?
O1 C2 C1 117.0(5) . . ?
O2 C2 O1 125.4(5) 3_665 . ?
O2 C2 C1 117.6(4) 3_665 . ?
Zn1 N1 H1A 108.8 . . ?
Zn1 N1 H1B 108.8 . . ?
H1A N1 H1B 107.7 . . ?
C1 N1 Zn1 113.6(3) . . ?
C1 N1 H1A 108.8 . . ?
C1 N1 H1B 108.8 . . ?
O5 N2 O4 119.6(4) 10_557 . ?
O5 N2 O4 119.6(4) . . ?
O5 N2 O5 120.9(9) 10_557 . ?
C2 C1 H1C 108.6 . . ?
C2 C1 H1D 108.6 . . ?
N1 C1 C2 114.6(5) . . ?
N1 C1 H1C 108.6 . . ?
N1 C1 H1D 108.6 . . ?
H1C C1 H1D 107.6 . . ?

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
Er1 Zn1 O1 C2 -175.7(4) . . . . ?
Er1 Zn1 O2 C2 -4.3(4) . . . 5_565 ?
Er1 Zn1 O4 Zn1 51.59(13) . . . 10_557 ?
Er1 Zn1 O4 N2 -179.0(5) . . . . ?
Er1 Zn1 N1 C1 -8.5(5) . . . . ?
Er1 O1 C2 O2 2.3(9) . . . 3_665 ?
Er1 O1 C2 C1 -177.5(4) . . . . ?
Zn1 Er1 Zn1 O3 105.61(18) 12_667 . . 8_567 ?
Zn1 Er1 Zn1 O3 -98.75(18) 5_565 . . 8_567 ?
Zn1 Er1 Zn1 O3 161.21(18) 3_665 . . 8_567 ?
Zn1 Er1 Zn1 O1 -53.41(13) 12_667 . . . ?
Zn1 Er1 Zn1 O1 102.23(13) 5_565 . . . ?
Zn1 Er1 Zn1 O1 2.19(13) 3_665 . . . ?
Zn1 Er1 Zn1 O2 1.31(10) 5_565 . . . ?
Zn1 Er1 Zn1 O2 -98.73(10) 3_665 . . . ?
Zn1 Er1 Zn1 O2 -154.33(10) 12_667 . . . ?
Zn1 Er1 Zn1 O6 124.20(17) 12_667 . . . ?
Zn1 Er1 Zn1 O6 179.80(17) 3_665 . . . ?
Zn1 Er1 Zn1 O6 -80.17(17) 5_565 . . . ?
Zn1 Er1 Zn1 O4 35.27(11) 12_667 . . . ?
Zn1 Er1 Zn1 O4 90.87(11) 3_665 . . . ?
Zn1 Er1 Zn1 O4 -169.10(11) 5_565 . . . ?
Zn1 Er1 Zn1 N1 -50.98(16) 12_667 . . . ?
Zn1 Er1 Zn1 N1 4.62(17) 3_665 . . . ?
Zn1 Er1 Zn1 N1 104.65(16) 5_565 . . . ?
Zn1 Er1 O3 Zn1 101.74(10) 5_565 . . 12_667 ?
Zn1 Er1 O3 Zn1 -126.0(3) 12_667 . . 3_665 ?
Zn1 Er1 O3 Zn1 -24.3(2) 5_565 . . 3_665 ?
Zn1 Er1 O3 Zn1 126.0(3) 3_665 . . 12_667 ?
Zn1 Er1 O1 Zn1 139.66(9) 12_667 . . . ?
Zn1 Er1 O1 Zn1 -177.55(15) 3_665 . . . ?
Zn1 Er1 O1 Zn1 -85.25(11) 5_565 . . . ?
Zn1 Er1 O1 C2 -46.8(5) 12_667 . . . ?
Zn1 Er1 O1 C2 88.3(5) 5_565 . . . ?
Zn1 Er1 O1 C2 -4.0(5) 3_665 . . . ?
Zn1 O1 C2 O2 175.3(4) . . . 3_665 ?
Zn1 O1 C2 C1 -4.5(6) . . . . ?
Zn1 O4 N2 O5 -32.9(10) 10_557 . . 10_557 ?
Zn1 O4 N2 O5 -146.9(7) . . . 10_557 ?
Zn1 O4 N2 O5 32.9(10) . . . . ?
Zn1 O4 N2 O5 146.9(7) 10_557 . . . ?
Zn1 N1 C1 C2 6.8(7) . . . . ?
O3 Er1 Zn1 O3 -85.69(9) 3_665 . . 8_567 ?
O3 Er1 Zn1 O3 127.93(12) . . . 8_567 ?
O3 Er1 Zn1 O1 -159.0(2) 8_567 . . . ?
O3 Er1 Zn1 O1 -31.09(14) . . . . ?
O3 Er1 Zn1 O1 115.29(16) 3_665 . . . ?
O3 Er1 Zn1 O2 100.1(2) 8_567 . . . ?
O3 Er1 Zn1 O2 -132.01(11) . . . . ?
O3 Er1 Zn1 O2 14.37(13) 3_665 . . . ?
O3 Er1 Zn1 O6 18.6(2) 8_567 . . . ?
O3 Er1 Zn1 O6 146.52(18) . . . . ?
O3 Er1 Zn1 O6 -67.10(19) 3_665 . . . ?
O3 Er1 Zn1 O4 57.59(12) . . . . ?
O3 Er1 Zn1 O4 -70.3(2) 8_567 . . . ?
O3 Er1 Zn1 O4 -156.03(14) 3_665 . . . ?
O3 Er1 Zn1 N1 -156.6(2) 8_567 . . . ?
O3 Er1 Zn1 N1 -28.67(17) . . . . ?
O3 Er1 Zn1 N1 117.71(18) 3_665 . . . ?
O3 Er1 O3 Zn1 116.98(15) 8_567 . . 3_665 ?
O3 Er1 O3 Zn1 -116.98(15) 8_567 . . 12_667 ?
O3 Er1 O3 Zn1 -63.02(15) 3_665 . . 3_665 ?
O3 Er1 O3 Zn1 63.02(15) 3_665 . . 12_667 ?
O3 Er1 O1 Zn1 12.11(12) 8_567 . . . ?
O3 Er1 O1 Zn1 147.61(16) . . . . ?
O3 Er1 O1 Zn1 -99.0(2) 3_665 . . . ?
O3 Er1 O1 C2 -174.4(5) 8_567 . . . ?
O3 Er1 O1 C2 -38.9(5) . . . . ?
O3 Er1 O1 C2 74.6(5) 3_665 . . . ?
O3 Zn1 O1 Er1 -13.72(14) 8_567 . . . ?
O3 Zn1 O1 C2 170.6(3) 8_567 . . . ?
O3 Zn1 O2 C2 35.8(4) 8_567 . . 5_565 ?
O3 Zn1 O4 Zn1 11.85(16) 8_567 . . 10_557 ?
O3 Zn1 O4 N2 141.2(5) 8_567 . . . ?
O3 Zn1 N1 C1 -45.9(7) 8_567 . . . ?
O1 Er1 Zn1 O3 68.2(3) 12_667 . . 8_567 ?
O1 Er1 Zn1 O3 -13.9(2) 8_567 . . 8_567 ?
O1 Er1 Zn1 O3 -97.3(2) 5_565 . . 8_567 ?
O1 Er1 Zn1 O3 59.45(19) 10_557 . . 8_567 ?
O1 Er1 Zn1 O3 159.0(2) . . . 8_567 ?
O1 Er1 Zn1 O3 -162.0(2) 3_665 . . 8_567 ?
O1 Er1 Zn1 O1 -172.92(9) 8_567 . . . ?
O1 Er1 Zn1 O1 103.7(2) 5_565 . . . ?
O1 Er1 Zn1 O1 -90.8(3) 12_667 . . . ?
O1 Er1 Zn1 O1 38.97(15) 3_665 . . . ?
O1 Er1 Zn1 O1 -99.57(19) 10_557 . . . ?
O1 Er1 Zn1 O2 -100.92(16) . . . . ?
O1 Er1 Zn1 O2 86.17(13) 8_567 . . . ?
O1 Er1 Zn1 O2 2.78(13) 5_565 . . . ?
O1 Er1 Zn1 O2 168.3(2) 12_667 . . . ?
O1 Er1 Zn1 O2 -61.95(13) 3_665 . . . ?
O1 Er1 Zn1 O2 159.51(13) 10_557 . . . ?
O1 Er1 Zn1 O6 86.8(3) 12_667 . . . ?
O1 Er1 Zn1 O6 -143.43(19) 3_665 . . . ?
O1 Er1 Zn1 O6 -78.69(19) 5_565 . . . ?
O1 Er1 Zn1 O6 4.69(19) 8_567 . . . ?
O1 Er1 Zn1 O6 78.03(19) 10_557 . . . ?
O1 Er1 Zn1 O6 177.6(2) . . . . ?
O1 Er1 Zn1 O4 88.68(17) . . . . ?
O1 Er1 Zn1 O4 -10.90(13) 10_557 . . . ?
O1 Er1 Zn1 O4 -84.24(13) 8_567 . . . ?
O1 Er1 Zn1 O4 -167.62(14) 5_565 . . . ?
O1 Er1 Zn1 O4 127.64(13) 3_665 . . . ?
O1 Er1 Zn1 O4 -2.1(2) 12_667 . . . ?
O1 Er1 Zn1 N1 -88.4(3) 12_667 . . . ?
O1 Er1 Zn1 N1 41.39(19) 3_665 . . . ?
O1 Er1 Zn1 N1 106.12(19) 5_565 . . . ?
O1 Er1 Zn1 N1 -170.49(18) 8_567 . . . ?
O1 Er1 Zn1 N1 -97.15(18) 10_557 . . . ?
O1 Er1 Zn1 N1 2.4(2) . . . . ?
O1 Er1 O3 Zn1 13.26(14) 12_667 . . 12_667 ?
O1 Er1 O3 Zn1 112.8(2) 3_665 . . 12_667 ?
O1 Er1 O3 Zn1 151.05(12) 5_565 . . 12_667 ?
O1 Er1 O3 Zn1 -25.0(3) 8_567 . . 12_667 ?
O1 Er1 O3 Zn1 -68.34(15) 10_557 . . 12_667 ?
O1 Er1 O3 Zn1 -165.6(2) . . . 12_667 ?
O1 Er1 O3 Zn1 -112.8(2) 12_667 . . 3_665 ?
O1 Er1 O3 Zn1 -13.26(14) 3_665 . . 3_665 ?
O1 Er1 O3 Zn1 25.0(3) 5_565 . . 3_665 ?
O1 Er1 O3 Zn1 -151.05(12) 8_567 . . 3_665 ?
O1 Er1 O3 Zn1 165.6(2) 10_557 . . 3_665 ?
O1 Er1 O3 Zn1 68.34(15) . . . 3_665 ?
O1 Er1 O1 Zn1 -140.94(12) 3_665 . . . ?
O1 Er1 O1 Zn1 146.03(16) 12_667 . . . ?
O1 Er1 O1 Zn1 -62.54(17) 5_565 . . . ?
O1 Er1 O1 Zn1 78.26(14) 10_557 . . . ?
O1 Er1 O1 Zn1 10.49(12) 8_567 . . . ?
O1 Er1 O1 C2 32.6(5) 3_665 . . . ?
O1 Er1 O1 C2 111.0(5) 5_565 . . . ?
O1 Er1 O1 C2 -176.0(5) 8_567 . . . ?
O1 Er1 O1 C2 -108.2(5) 10_557 . . . ?
O1 Er1 O1 C2 -40.4(5) 12_667 . . . ?
O1 Zn1 O2 C2 -45.0(4) . . . 5_565 ?
O1 Zn1 O4 Zn1 93.24(16) . . . 10_557 ?
O1 Zn1 O4 N2 -137.4(5) . . . . ?
O1 Zn1 N1 C1 -6.9(4) . . . . ?
O1 C2 C1 N1 -1.4(8) . . . . ?
O2 Zn1 O1 Er1 78.21(13) . . . . ?
O2 Zn1 O1 C2 -97.5(3) . . . . ?
O2 Zn1 O4 Zn1 5.6(8) . . . 10_557 ?
O2 Zn1 O4 N2 135.0(7) . . . . ?
O2 Zn1 N1 C1 83.7(4) . . . . ?
O2 C2 C1 N1 178.7(5) 3_665 . . . ?
O6 Zn1 O1 Er1 -147(3) . . . . ?
O6 Zn1 O1 C2 37(3) . . . . ?
O6 Zn1 O2 C2 137.0(4) . . . 5_565 ?
O6 Zn1 O4 Zn1 -89.14(17) . . . 10_557 ?
O6 Zn1 O4 N2 40.3(5) . . . . ?
O6 Zn1 N1 C1 174.6(4) . . . . ?
O4 Zn1 O1 Er1 -88.44(13) . . . . ?
O4 Zn1 O1 C2 95.8(3) . . . . ?
O4 Zn1 O2 C2 41.9(9) . . . 5_565 ?
O4 Zn1 N1 C1 -93.3(4) . . . . ?
N1 Zn1 O1 Er1 -177.89(18) . . . . ?
N1 Zn1 O1 C2 6.4(3) . . . . ?
N1 Zn1 O2 C2 -124.9(4) . . . 5_565 ?
N1 Zn1 O4 Zn1 172.73(18) . . . 10_557 ?
N1 Zn1 O4 N2 -57.9(5) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 949715'
