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

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

data_erbipynal_revised
_database_code_depnum_ccdc_archive 'CCDC 1479731'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Hexa(2,4-nonanedionate)(2,2'-bipyrimidine)di-erbium(III)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H48 Er N2 O6'
_chemical_formula_sum            'C31 H48 Er N2 O6'
_chemical_formula_weight         711.97

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.7455(6)
_cell_length_b                   13.1161(4)
_cell_length_c                   16.7312(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.758(2)
_cell_angle_gamma                90.00
_cell_volume                     3436.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7633
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      22.82

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    2.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.999


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56180
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.80
_reflns_number_total             6508
_reflns_number_gt                3975
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0429P)²+23.4432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6508
_refine_ls_number_parameters     444
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.004

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 0.067526(8) 0.723511(9) 0.446370(7) 0.04561(3) Uani 1 1 d . . .
O1 O -0.01320(12) 0.75251(13) 0.30479(11) 0.0575(6) Uani 1 1 d . . .
O2 O -0.07264(12) 0.71880(15) 0.43598(12) 0.0653(7) Uani 1 1 d . . .
O3 O 0.05776(12) 0.83802(14) 0.54528(11) 0.0598(6) Uani 1 1 d . . .
O4 O 0.12927(11) 0.86953(14) 0.42111(10) 0.0600(6) Uani 1 1 d . . .
O5 O 0.15264(11) 0.65517(16) 0.37904(11) 0.0670(7) Uani 1 1 d . . .
O6 O 0.19939(11) 0.70321(16) 0.55155(11) 0.0651(7) Uani 1 1 d . . .
N1 N 0.05684(13) 0.60408(15) 0.56470(12) 0.0488(7) Uani 1 1 d . . .
N2 N 0.00766(13) 0.54254(15) 0.40139(11) 0.0462(6) Uani 1 1 d . . .
C10 C 0.01839(17) 0.4899(2) 0.68030(14) 0.0552(8) Uani 1 1 d . . .
H10 H 0.0049 0.4508 0.7201 0.066 Uiso 1 1 calc R . .
C11 C 0.06356(17) 0.5773(2) 0.70688(15) 0.0565(9) Uani 1 1 d . . .
H11 H 0.0810 0.5983 0.7636 0.068 Uiso 1 1 calc R . .
C12 C 0.08227(18) 0.6330(2) 0.64682(15) 0.0584(10) Uani 1 1 d . . .
H12 H 0.1136 0.6929 0.6634 0.070 Uiso 1 1 calc R . .
C13 C 0.01270(15) 0.51644(18) 0.54528(13) 0.0402(7) Uani 1 1 d . . .
C1A C -0.1147(2) 0.7718(3) 0.16429(19) 0.0940(14) Uani 1 1 d . . .
H1A1 H -0.1177 0.8441 0.1545 0.141 Uiso 1 1 calc R . .
H1A2 H -0.1691 0.7416 0.1332 0.141 Uiso 1 1 calc R . .
H1A3 H -0.0719 0.7429 0.1452 0.141 Uiso 1 1 calc R . .
C2A C -0.0913(2) 0.7509(2) 0.26040(18) 0.0616(10) Uani 1 1 d . . .
C3A C -0.15576(19) 0.7345(3) 0.2908(2) 0.0763(12) Uani 1 1 d . . .
H3A H -0.2113 0.7314 0.2516 0.092 Uiso 1 1 calc R . .
C4A C -0.14318(18) 0.7220(2) 0.37797(19) 0.0656(10) Uani 1 1 d U C .
C5A C -0.2229(2) 0.7131(3) 0.4029(3) 0.0989(13) Uani 1 1 d U . .
H5A1 H -0.2221 0.7685 0.4416 0.119 Uiso 1 1 calc R A 1
H5A2 H -0.2731 0.7221 0.3519 0.119 Uiso 1 1 calc R A 1
C1B C 0.0683(2) 0.9710(3) 0.64254(19) 0.0865(13) Uani 1 1 d . . .
H1B1 H 0.0128 1.0019 0.6206 0.130 Uiso 1 1 calc R . .
H1B2 H 0.1102 1.0218 0.6705 0.130 Uiso 1 1 calc R . .
H1B3 H 0.0686 0.9186 0.6827 0.130 Uiso 1 1 calc R . .
C2B C 0.0895(2) 0.9247(2) 0.56972(17) 0.0649(10) Uani 1 1 d . . .
C3B C 0.1408(2) 0.9771(2) 0.53398(18) 0.0735(12) Uani 1 1 d . . .
H3B H 0.1655 1.0373 0.5610 0.088 Uiso 1 1 calc R . .
C4B C 0.15862(19) 0.9499(2) 0.46392(18) 0.0633(10) Uani 1 1 d U . .
C5B C 0.2116(2) 1.0157(3) 0.4306(2) 0.1003(13) Uani 1 1 d U . .
H5B1 H 0.1756 1.0441 0.3762 0.120 Uiso 1 1 calc R . .
H5B2 H 0.2333 1.0721 0.4699 0.120 Uiso 1 1 calc R . .
C1C C 0.3458(2) 0.7110(4) 0.6354(3) 0.125(2) Uani 1 1 d . . .
H1C1 H 0.3432 0.7779 0.6574 0.187 Uiso 1 1 calc R . .
H1C2 H 0.3997 0.7021 0.6279 0.187 Uiso 1 1 calc R . .
H1C3 H 0.3402 0.6608 0.6749 0.187 Uiso 1 1 calc R . .
C2C C 0.2731(2) 0.6980(3) 0.5491(2) 0.0753(12) Uani 1 1 d . . .
C3C C 0.29210(19) 0.6835(3) 0.4770(2) 0.0871(14) Uani 1 1 d . . .
H3C H 0.3491 0.6879 0.4820 0.105 Uiso 1 1 calc R . .
C4C C 0.2324(2) 0.6625(3) 0.39680(19) 0.0773(11) Uani 1 1 d U D .
C5C C 0.2650(2) 0.6450(3) 0.3243(2) 0.1062(13) Uani 1 1 d U . .
H5C1 H 0.2171 0.6487 0.2707 0.127 Uiso 1 1 calc R B 1
H5C2 H 0.3040 0.6998 0.3245 0.127 Uiso 1 1 calc R B 1
C6B C 0.28321(19) 0.9640(3) 0.4187(2) 0.1636(18) Uani 1 1 d DU . .
H6B1 H 0.2623 0.8982 0.3933 0.196 Uiso 1 1 calc R . .
H6B2 H 0.3244 0.9505 0.4753 0.196 Uiso 1 1 calc R . .
C7B C 0.3322(2) 1.0099(3) 0.3670(2) 0.239(2) Uani 1 1 d DU . .
H7B1 H 0.3647 0.9571 0.3516 0.286 Uiso 1 1 calc R . .
H7B2 H 0.2926 1.0393 0.3148 0.286 Uiso 1 1 calc R . .
C8B C 0.39010(19) 1.0890(3) 0.4174(2) 0.277(3) Uani 1 1 d DU . .
H8B1 H 0.4262 1.0613 0.4720 0.333 Uiso 1 1 calc R . .
H8B2 H 0.3574 1.1450 0.4280 0.333 Uiso 1 1 calc R . .
C9B C 0.4449(2) 1.1268(5) 0.3680(2) 0.300(4) Uani 1 1 d DU . .
H9B1 H 0.5037 1.1280 0.4050 0.449 Uiso 1 1 calc R . .
H9B2 H 0.4272 1.1944 0.3470 0.449 Uiso 1 1 calc R . .
H9B3 H 0.4383 1.0820 0.3207 0.449 Uiso 1 1 calc R . .
C6AA C -0.23157(18) 0.6154(6) 0.4441(2) 0.105(2) Uani 0.526(4) 1 d PDU C 1
H6A1 H -0.1784 0.6021 0.4908 0.126 Uiso 0.526(4) 1 calc PR C 1
H6A2 H -0.2398 0.5610 0.4027 0.126 Uiso 0.526(4) 1 calc PR C 1
C7AA C -0.30326(16) 0.6116(7) 0.4784(2) 0.123(2) Uani 0.526(4) 1 d PDU C 1
H7A1 H -0.3013 0.5471 0.5074 0.147 Uiso 0.526(4) 1 calc PR C 1
H7A2 H -0.2957 0.6657 0.5199 0.147 Uiso 0.526(4) 1 calc PR C 1
C8AA C -0.38880(16) 0.6230(7) 0.4087(2) 0.140(3) Uani 0.526(4) 1 d PDU C 1
H8A1 H -0.4007 0.5632 0.3723 0.168 Uiso 0.526(4) 1 calc PR C 1
H8A2 H -0.3880 0.6819 0.3739 0.168 Uiso 0.526(4) 1 calc PR C 1
C9AA C -0.4577(2) 0.6360(10) 0.4458(3) 0.196(5) Uani 0.526(4) 1 d PDU C 1
H9A1 H -0.4781 0.5702 0.4548 0.294 Uiso 0.526(4) 1 calc PR C 1
H9A2 H -0.5039 0.6745 0.4069 0.294 Uiso 0.526(4) 1 calc PR C 1
H9A3 H -0.4351 0.6714 0.4993 0.294 Uiso 0.526(4) 1 calc PR C 1
C6CA C 0.3070(2) 0.5515(6) 0.32773(19) 0.110(2) Uani 0.551(5) 1 d PDU D 1
H6C1 H 0.2675 0.4967 0.3258 0.132 Uiso 0.551(5) 1 calc PR D 1
H6C2 H 0.3540 0.5469 0.3820 0.132 Uiso 0.551(5) 1 calc PR D 1
C7CA C 0.3415(2) 0.5361(3) 0.2563(2) 0.119(2) Uani 0.551(5) 1 d PDU D 1
H7C1 H 0.2947 0.5410 0.2019 0.143 Uiso 0.551(5) 1 calc PR D 1
H7C2 H 0.3815 0.5904 0.2585 0.143 Uiso 0.551(5) 1 calc PR D 1
C8CA C 0.3854(2) 0.4353(3) 0.26089(19) 0.154(3) Uani 0.551(5) 1 d PDU D 1
H8C1 H 0.4342 0.4316 0.3138 0.185 Uiso 0.551(5) 1 calc PR D 1
H8C2 H 0.3464 0.3809 0.2614 0.185 Uiso 0.551(5) 1 calc PR D 1
C9CA C 0.4146(3) 0.4204(7) 0.1871(2) 0.170(4) Uani 0.551(5) 1 d PDU D 1
H9C1 H 0.4225 0.3490 0.1798 0.254 Uiso 0.551(5) 1 calc PR D 1
H9C2 H 0.4678 0.4555 0.1981 0.254 Uiso 0.551(5) 1 calc PR D 1
H9C3 H 0.3725 0.4472 0.1362 0.254 Uiso 0.551(5) 1 calc PR D 1
C6AB C -0.24200(18) 0.6108(6) 0.4119(3) 0.112(2) Uani 0.474(4) 1 d PDU C 2
H6A3 H -0.1963 0.5830 0.4607 0.135 Uiso 0.474(4) 1 calc PR C 2
H6A4 H -0.2415 0.5742 0.3617 0.135 Uiso 0.474(4) 1 calc PR C 2
C7AB C -0.32511(16) 0.5885(3) 0.4236(2) 0.126(2) Uani 0.474(4) 1 d PDU C 2
H7A3 H -0.3669 0.5773 0.3669 0.151 Uiso 0.474(4) 1 calc PR C 2
H7A4 H -0.3178 0.5237 0.4532 0.151 Uiso 0.474(4) 1 calc PR C 2
C8AB C -0.36598(16) 0.6590(3) 0.4683(2) 0.140(3) Uani 0.474(4) 1 d PDU C 2
H8A3 H -0.3788 0.7230 0.4373 0.168 Uiso 0.474(4) 1 calc PR C 2
H8A4 H -0.3254 0.6731 0.5250 0.168 Uiso 0.474(4) 1 calc PR C 2
C9AB C -0.4467(2) 0.6179(6) 0.4761(4) 0.169(4) Uani 0.474(4) 1 d PDU C 2
H9A4 H -0.4946 0.6564 0.4399 0.254 Uiso 0.474(4) 1 calc PR C 2
H9A5 H -0.4435 0.6235 0.5344 0.254 Uiso 0.474(4) 1 calc PR C 2
H9A6 H -0.4534 0.5476 0.4591 0.254 Uiso 0.474(4) 1 calc PR C 2
C6CB C 0.2866(2) 0.5319(6) 0.3158(2) 0.152(3) Uani 0.449(5) 1 d PDU D 2
H6C3 H 0.3216 0.5085 0.3723 0.182 Uiso 0.449(5) 1 calc PR D 2
H6C4 H 0.2334 0.4942 0.2996 0.182 Uiso 0.449(5) 1 calc PR D 2
C7CB C 0.3310(2) 0.4998(3) 0.2554(2) 0.182(3) Uani 0.449(5) 1 d PDU D 2
H7C3 H 0.2860 0.4917 0.2001 0.219 Uiso 0.449(5) 1 calc PR D 2
H7C4 H 0.3639 0.5587 0.2502 0.219 Uiso 0.449(5) 1 calc PR D 2
C8CB C 0.38916(18) 0.4099(3) 0.2645(3) 0.199(4) Uani 0.449(5) 1 d PDU D 2
H8C3 H 0.4207 0.4066 0.3255 0.239 Uiso 0.449(5) 1 calc PR D 2
H8C4 H 0.3505 0.3521 0.2521 0.239 Uiso 0.449(5) 1 calc PR D 2
C9CB C 0.4540(2) 0.3798(8) 0.2262(3) 0.220(6) Uani 0.449(5) 1 d PDU D 2
H9C4 H 0.4259 0.3666 0.1663 0.330 Uiso 0.449(5) 1 calc PR D 2
H9C5 H 0.4833 0.3194 0.2539 0.330 Uiso 0.449(5) 1 calc PR D 2
H9C6 H 0.4945 0.4341 0.2338 0.330 Uiso 0.449(5) 1 calc PR D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O3 2.2832(19) . ?
Er1 O4 2.2858(19) . ?
Er1 O5 2.290(2) . ?
Er1 O2 2.292(2) . ?
Er1 O6 2.2997(16) . ?
Er1 O1 2.3051(16) . ?
Er1 N1 2.580(2) . ?
Er1 N2 2.5828(19) . ?
O1 C2A 1.255(3) . ?
O2 C4A 1.236(3) . ?
O3 C2B 1.260(3) . ?
O4 C4B 1.272(3) . ?
O5 C4C 1.266(4) . ?
O6 C2C 1.251(4) . ?
N1 C12 1.341(3) . ?
N1 C13 1.343(3) . ?
N2 C13 1.314(3) 3_566 ?
N2 C10 1.348(3) 3_566 ?
C10 N2 1.348(3) 3_566 ?
C10 C11 1.359(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N2 1.314(3) 3_566 ?
C13 C13 1.485(4) 3_566 ?
C1A C2A 1.539(4) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2A C3A 1.363(5) . ?
C3A C4A 1.407(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.538(5) . ?
C5A C6AB 1.400(9) . ?
C5A C6AA 1.486(8) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C1B C2B 1.511(5) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2B C3B 1.390(5) . ?
C3B C4B 1.356(5) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.481(5) . ?
C5B C6B 1.452(5) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C1C C2C 1.532(4) . ?
C1C H1C1 0.9600 . ?
C1C H1C2 0.9600 . ?
C1C H1C3 0.9600 . ?
C2C C3C 1.366(5) . ?
C3C C4C 1.387(4) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.513(6) . ?
C5C C6CA 1.405(8) . ?
C5C C6CB 1.546(9) . ?
C5C H5C1 0.9700 . ?
C5C H5C2 0.9700 . ?
C6B C7B 1.511(5) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7B C8B 1.466(4) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.519(5) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C6AA C7AA 1.503(5) . ?
C6AA H6A1 0.9700 . ?
C6AA H6A2 0.9700 . ?
C7AA C8AA 1.500(4) . ?
C7AA H7A1 0.9700 . ?
C7AA H7A2 0.9700 . ?
C8AA C9AA 1.499(5) . ?
C8AA H8A1 0.9700 . ?
C8AA H8A2 0.9700 . ?
C9AA H9A1 0.9600 . ?
C9AA H9A2 0.9600 . ?
C9AA H9A3 0.9600 . ?
C6CA C7CA 1.513(5) . ?
C6CA H6C1 0.9700 . ?
C6CA H6C2 0.9700 . ?
C7CA C8CA 1.502(5) . ?
C7CA H7C1 0.9700 . ?
C7CA H7C2 0.9700 . ?
C8CA C9CA 1.493(5) . ?
C8CA H8C1 0.9700 . ?
C8CA H8C2 0.9700 . ?
C9CA H9C1 0.9600 . ?
C9CA H9C2 0.9600 . ?
C9CA H9C3 0.9600 . ?
C6AB C7AB 1.501(5) . ?
C6AB H6A3 0.9700 . ?
C6AB H6A4 0.9700 . ?
C7AB C8AB 1.498(5) . ?
C7AB H7A3 0.9700 . ?
C7AB H7A4 0.9700 . ?
C8AB C9AB 1.503(5) . ?
C8AB H8A3 0.9700 . ?
C8AB H8A4 0.9700 . ?
C9AB H9A4 0.9600 . ?
C9AB H9A5 0.9600 . ?
C9AB H9A6 0.9600 . ?
C6CB C7CB 1.512(6) . ?
C6CB H6C3 0.9700 . ?
C6CB H6C4 0.9700 . ?
C7CB C8CB 1.502(5) . ?
C7CB H7C3 0.9700 . ?
C7CB H7C4 0.9700 . ?
C8CB C9CB 1.496(6) . ?
C8CB H8C3 0.9700 . ?
C8CB H8C4 0.9700 . ?
C9CB H9C4 0.9600 . ?
C9CB H9C5 0.9600 . ?
C9CB H9C6 0.9600 . ?

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 Er1 O4 74.70(7) . . ?
O3 Er1 O5 146.22(7) . . ?
O4 Er1 O5 80.55(7) . . ?
O3 Er1 O2 74.82(7) . . ?
O4 Er1 O2 121.78(7) . . ?
O5 Er1 O2 138.71(7) . . ?
O3 Er1 O6 79.49(7) . . ?
O4 Er1 O6 82.18(7) . . ?
O5 Er1 O6 74.62(7) . . ?
O2 Er1 O6 137.27(7) . . ?
O3 Er1 O1 118.01(6) . . ?
O4 Er1 O1 79.09(6) . . ?
O5 Er1 O1 78.44(7) . . ?
O2 Er1 O1 73.42(7) . . ?
O6 Er1 O1 149.29(8) . . ?
O3 Er1 N1 78.52(7) . . ?
O4 Er1 N1 144.05(6) . . ?
O5 Er1 N1 111.37(7) . . ?
O2 Er1 N1 72.20(7) . . ?
O6 Er1 N1 69.60(7) . . ?
O1 Er1 N1 135.55(6) . . ?
O3 Er1 N2 134.08(7) . . ?
O4 Er1 N2 150.50(7) . . ?
O5 Er1 N2 75.04(7) . . ?
O2 Er1 N2 70.84(7) . . ?
O6 Er1 N2 106.55(6) . . ?
O1 Er1 N2 80.01(6) . . ?
N1 Er1 N2 62.63(6) . . ?
C2A O1 Er1 135.6(2) . . ?
C4A O2 Er1 136.6(2) . . ?
C2B O3 Er1 134.3(2) . . ?
C4B O4 Er1 134.5(2) . . ?
C4C O5 Er1 130.13(19) . . ?
C2C O6 Er1 132.24(19) . . ?
C12 N1 C13 116.0(2) . . ?
C12 N1 Er1 122.08(17) . . ?
C13 N1 Er1 121.07(14) . . ?
C13 N2 C10 115.7(2) 3_566 3_566 ?
C13 N2 Er1 120.70(14) 3_566 . ?
C10 N2 Er1 122.56(16) 3_566 . ?
N2 C10 C11 122.7(2) 3_566 . ?
N2 C10 H10 118.6 3_566 . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 117.2(2) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
N1 C12 C11 122.0(2) . . ?
N1 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N2 C13 N1 126.4(2) 3_566 . ?
N2 C13 C13 118.2(3) 3_566 3_566 ?
N1 C13 C13 115.4(3) . 3_566 ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O1 C2A C3A 125.4(3) . . ?
O1 C2A C1A 116.2(3) . . ?
C3A C2A C1A 118.5(3) . . ?
C2A C3A C4A 123.9(3) . . ?
C2A C3A H3A 118.0 . . ?
C4A C3A H3A 118.0 . . ?
O2 C4A C3A 124.6(3) . . ?
O2 C4A C5A 117.7(3) . . ?
C3A C4A C5A 117.7(3) . . ?
C6AB C5A C6AA 20.0(3) . . ?
C6AB C5A C4A 110.8(3) . . ?
C6AA C5A C4A 115.4(3) . . ?
C6AB C5A H5A1 126.5 . . ?
C6AA C5A H5A1 108.4 . . ?
C4A C5A H5A1 108.4 . . ?
C6AB C5A H5A2 92.9 . . ?
C6AA C5A H5A2 108.4 . . ?
C4A C5A H5A2 108.4 . . ?
H5A1 C5A H5A2 107.5 . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
O3 C2B C3B 124.1(3) . . ?
O3 C2B C1B 115.6(3) . . ?
C3B C2B C1B 120.3(3) . . ?
C4B C3B C2B 126.9(3) . . ?
C4B C3B H3B 116.5 . . ?
C2B C3B H3B 116.5 . . ?
O4 C4B C3B 123.1(3) . . ?
O4 C4B C5B 115.8(3) . . ?
C3B C4B C5B 121.1(3) . . ?
C6B C5B C4B 114.4(3) . . ?
C6B C5B H5B1 108.7 . . ?
C4B C5B H5B1 108.7 . . ?
C6B C5B H5B2 108.7 . . ?
C4B C5B H5B2 108.7 . . ?
H5B1 C5B H5B2 107.6 . . ?
C2C C1C H1C1 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
C2C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
O6 C2C C3C 125.3(3) . . ?
O6 C2C C1C 115.3(3) . . ?
C3C C2C C1C 119.4(3) . . ?
C2C C3C C4C 124.7(3) . . ?
C2C C3C H3C 117.7 . . ?
C4C C3C H3C 117.7 . . ?
O5 C4C C3C 125.5(3) . . ?
O5 C4C C5C 116.8(2) . . ?
C3C C4C C5C 117.7(3) . . ?
C6CA C5C C4C 114.6(3) . . ?
C6CA C5C C6CB 15.3(2) . . ?
C4C C5C C6CB 112.5(3) . . ?
C6CA C5C H5C1 108.6 . . ?
C4C C5C H5C1 108.6 . . ?
C6CB C5C H5C1 96.1 . . ?
C6CA C5C H5C2 108.6 . . ?
C4C C5C H5C2 108.6 . . ?
C6CB C5C H5C2 122.1 . . ?
H5C1 C5C H5C2 107.6 . . ?
C5B C6B C7B 122.3(3) . . ?
C5B C6B H6B1 106.8 . . ?
C7B C6B H6B1 106.8 . . ?
C5B C6B H6B2 106.8 . . ?
C7B C6B H6B2 106.8 . . ?
H6B1 C6B H6B2 106.6 . . ?
C8B C7B C6B 109.6(3) . . ?
C8B C7B H7B1 109.7 . . ?
C6B C7B H7B1 109.7 . . ?
C8B C7B H7B2 109.7 . . ?
C6B C7B H7B2 109.7 . . ?
H7B1 C7B H7B2 108.2 . . ?
C7B C8B C9B 108.9(3) . . ?
C7B C8B H8B1 109.9 . . ?
C9B C8B H8B1 109.9 . . ?
C7B C8B H8B2 109.9 . . ?
C9B C8B H8B2 109.9 . . ?
H8B1 C8B H8B2 108.3 . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C5A C6AA C7AA 115.4(6) . . ?
C5A C6AA H6A1 108.4 . . ?
C7AA C6AA H6A1 108.4 . . ?
C5A C6AA H6A2 108.4 . . ?
C7AA C6AA H6A2 108.4 . . ?
H6A1 C6AA H6A2 107.5 . . ?
C8AA C7AA C6AA 111.9(3) . . ?
C8AA C7AA H7A1 109.2 . . ?
C6AA C7AA H7A1 109.2 . . ?
C8AA C7AA H7A2 109.2 . . ?
C6AA C7AA H7A2 109.2 . . ?
H7A1 C7AA H7A2 107.9 . . ?
C7AA C8AA C9AA 110.7(3) . . ?
C7AA C8AA H8A1 109.5 . . ?
C9AA C8AA H8A1 109.5 . . ?
C7AA C8AA H8A2 109.5 . . ?
C9AA C8AA H8A2 109.5 . . ?
H8A1 C8AA H8A2 108.1 . . ?
C5C C6CA C7CA 114.2(4) . . ?
C5C C6CA H6C1 108.7 . . ?
C7CA C6CA H6C1 108.7 . . ?
C5C C6CA H6C2 108.7 . . ?
C7CA C6CA H6C2 108.7 . . ?
H6C1 C6CA H6C2 107.6 . . ?
C8CA C7CA C6CA 113.2(4) . . ?
C8CA C7CA H7C1 108.9 . . ?
C6CA C7CA H7C1 108.9 . . ?
C8CA C7CA H7C2 108.9 . . ?
C6CA C7CA H7C2 108.9 . . ?
H7C1 C7CA H7C2 107.7 . . ?
C9CA C8CA C7CA 111.8(4) . . ?
C9CA C8CA H8C1 109.3 . . ?
C7CA C8CA H8C1 109.3 . . ?
C9CA C8CA H8C2 109.2 . . ?
C7CA C8CA H8C2 109.3 . . ?
H8C1 C8CA H8C2 107.9 . . ?
C5A C6AB C7AB 117.3(5) . . ?
C5A C6AB H6A3 108.0 . . ?
C7AB C6AB H6A3 108.0 . . ?
C5A C6AB H6A4 108.0 . . ?
C7AB C6AB H6A4 108.0 . . ?
H6A3 C6AB H6A4 107.2 . . ?
C8AB C7AB C6AB 123.6(4) . . ?
C8AB C7AB H7A3 106.4 . . ?
C6AB C7AB H7A3 106.4 . . ?
C8AB C7AB H7A4 106.4 . . ?
C6AB C7AB H7A4 106.4 . . ?
H7A3 C7AB H7A4 106.5 . . ?
C7AB C8AB C9AB 114.0(4) . . ?
C7AB C8AB H8A3 108.8 . . ?
C9AB C8AB H8A3 108.8 . . ?
C7AB C8AB H8A4 108.8 . . ?
C9AB C8AB H8A4 108.8 . . ?
H8A3 C8AB H8A4 107.7 . . ?
C8AB C9AB H9A4 109.5 . . ?
C8AB C9AB H9A5 109.5 . . ?
H9A4 C9AB H9A5 109.5 . . ?
C8AB C9AB H9A6 109.5 . . ?
H9A4 C9AB H9A6 109.5 . . ?
H9A5 C9AB H9A6 109.5 . . ?
C7CB C6CB C5C 121.0(5) . . ?
C7CB C6CB H6C3 107.1 . . ?
C5C C6CB H6C3 107.1 . . ?
C7CB C6CB H6C4 107.1 . . ?
C5C C6CB H6C4 107.1 . . ?
H6C3 C6CB H6C4 106.8 . . ?
C8CB C7CB C6CB 127.2(4) . . ?
C8CB C7CB H7C3 105.5 . . ?
C6CB C7CB H7C3 105.5 . . ?
C8CB C7CB H7C4 105.5 . . ?
C6CB C7CB H7C4 105.5 . . ?
H7C3 C7CB H7C4 106.1 . . ?
C9CB C8CB C7CB 134.9(5) . . ?
C9CB C8CB H8C3 103.5 . . ?
C7CB C8CB H8C3 103.5 . . ?
C9CB C8CB H8C4 103.5 . . ?
C7CB C8CB H8C4 103.5 . . ?
H8C3 C8CB H8C4 105.3 . . ?
C8CB C9CB H9C4 109.5 . . ?
C8CB C9CB H9C5 109.5 . . ?
H9C4 C9CB H9C5 109.5 . . ?
C8CB C9CB H9C6 109.5 . . ?
H9C4 C9CB H9C6 109.5 . . ?
H9C5 C9CB H9C6 109.5 . . ?

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
O3 Er1 O1 C2A -68.9(3) . . . . ?
O4 Er1 O1 C2A -134.9(3) . . . . ?
O5 Er1 O1 C2A 142.7(3) . . . . ?
O2 Er1 O1 C2A -6.8(2) . . . . ?
O6 Er1 O1 C2A 171.7(2) . . . . ?
N1 Er1 O1 C2A 33.8(3) . . . . ?
N2 Er1 O1 C2A 66.0(2) . . . . ?
O3 Er1 O2 C4A 131.9(3) . . . . ?
O4 Er1 O2 C4A 71.3(3) . . . . ?
O5 Er1 O2 C4A -43.1(3) . . . . ?
O6 Er1 O2 C4A -173.0(3) . . . . ?
O1 Er1 O2 C4A 5.9(3) . . . . ?
N1 Er1 O2 C4A -145.5(3) . . . . ?
N2 Er1 O2 C4A -79.1(3) . . . . ?
O4 Er1 O3 C2B -10.9(2) . . . . ?
O5 Er1 O3 C2B 33.5(3) . . . . ?
O2 Er1 O3 C2B -140.7(2) . . . . ?
O6 Er1 O3 C2B 73.8(2) . . . . ?
O1 Er1 O3 C2B -79.3(2) . . . . ?
N1 Er1 O3 C2B 144.9(2) . . . . ?
N2 Er1 O3 C2B 176.7(2) . . . . ?
O3 Er1 O4 C4B 17.6(2) . . . . ?
O5 Er1 O4 C4B -139.2(2) . . . . ?
O2 Er1 O4 C4B 78.3(2) . . . . ?
O6 Er1 O4 C4B -63.6(2) . . . . ?
O1 Er1 O4 C4B 140.8(3) . . . . ?
N1 Er1 O4 C4B -25.7(3) . . . . ?
N2 Er1 O4 C4B -173.5(2) . . . . ?
O3 Er1 O5 C4C 12.7(3) . . . . ?
O4 Er1 O5 C4C 55.9(3) . . . . ?
O2 Er1 O5 C4C -175.9(2) . . . . ?
O6 Er1 O5 C4C -28.6(3) . . . . ?
O1 Er1 O5 C4C 136.5(3) . . . . ?
N1 Er1 O5 C4C -88.8(3) . . . . ?
N2 Er1 O5 C4C -140.9(3) . . . . ?
O3 Er1 O6 C2C -134.1(3) . . . . ?
O4 Er1 O6 C2C -58.3(3) . . . . ?
O5 Er1 O6 C2C 24.0(3) . . . . ?
O2 Er1 O6 C2C 172.3(3) . . . . ?
O1 Er1 O6 C2C -5.6(3) . . . . ?
N1 Er1 O6 C2C 144.3(3) . . . . ?
N2 Er1 O6 C2C 92.8(3) . . . . ?
O3 Er1 N1 C12 -26.2(2) . . . . ?
O4 Er1 N1 C12 16.2(3) . . . . ?
O5 Er1 N1 C12 120.0(2) . . . . ?
O2 Er1 N1 C12 -103.8(2) . . . . ?
O6 Er1 N1 C12 56.7(2) . . . . ?
O1 Er1 N1 C12 -144.7(2) . . . . ?
N2 Er1 N1 C12 179.0(2) . . . . ?
O3 Er1 N1 C13 142.6(2) . . . . ?
O4 Er1 N1 C13 -175.06(17) . . . . ?
O5 Er1 N1 C13 -71.2(2) . . . . ?
O2 Er1 N1 C13 64.99(19) . . . . ?
O6 Er1 N1 C13 -134.5(2) . . . . ?
O1 Er1 N1 C13 24.0(2) . . . . ?
N2 Er1 N1 C13 -12.19(18) . . . . ?
O3 Er1 N2 C13 -24.4(2) . . . 3_566 ?
O4 Er1 N2 C13 170.61(16) . . . 3_566 ?
O5 Er1 N2 C13 135.45(18) . . . 3_566 ?
O2 Er1 N2 C13 -68.18(18) . . . 3_566 ?
O6 Er1 N2 C13 66.90(19) . . . 3_566 ?
O1 Er1 N2 C13 -143.96(19) . . . 3_566 ?
N1 Er1 N2 C13 11.18(17) . . . 3_566 ?
O3 Er1 N2 C10 143.64(19) . . . 3_566 ?
O4 Er1 N2 C10 -21.3(3) . . . 3_566 ?
O5 Er1 N2 C10 -56.5(2) . . . 3_566 ?
O2 Er1 N2 C10 99.9(2) . . . 3_566 ?
O6 Er1 N2 C10 -125.1(2) . . . 3_566 ?
O1 Er1 N2 C10 24.1(2) . . . 3_566 ?
N1 Er1 N2 C10 179.2(2) . . . 3_566 ?
N2 C10 C11 C12 0.1(4) 3_566 . . . ?
C13 N1 C12 C11 -0.7(4) . . . . ?
Er1 N1 C12 C11 168.6(2) . . . . ?
C10 C11 C12 N1 0.6(4) . . . . ?
C12 N1 C13 N2 0.1(4) . . . 3_566 ?
Er1 N1 C13 N2 -169.33(19) . . . 3_566 ?
C12 N1 C13 C13 -178.1(3) . . . 3_566 ?
Er1 N1 C13 C13 12.4(4) . . . 3_566 ?
Er1 O1 C2A C3A 4.2(4) . . . . ?
Er1 O1 C2A C1A -177.3(2) . . . . ?
O1 C2A C3A C4A 3.3(5) . . . . ?
C1A C2A C3A C4A -175.1(3) . . . . ?
Er1 O2 C4A C3A -2.4(5) . . . . ?
Er1 O2 C4A C5A 178.4(2) . . . . ?
C2A C3A C4A O2 -4.2(5) . . . . ?
C2A C3A C4A C5A 175.0(3) . . . . ?
O2 C4A C5A C6AB -83.7(4) . . . . ?
C3A C4A C5A C6AB 97.1(4) . . . . ?
O2 C4A C5A C6AA -62.5(4) . . . . ?
C3A C4A C5A C6AA 118.2(4) . . . . ?
Er1 O3 C2B C3B 3.4(4) . . . . ?
Er1 O3 C2B C1B -176.63(17) . . . . ?
O3 C2B C3B C4B 6.5(5) . . . . ?
C1B C2B C3B C4B -173.5(3) . . . . ?
Er1 O4 C4B C3B -16.3(4) . . . . ?
Er1 O4 C4B C5B 166.10(19) . . . . ?
C2B C3B C4B O4 -0.2(5) . . . . ?
C2B C3B C4B C5B 177.3(3) . . . . ?
O4 C4B C5B C6B -54.9(4) . . . . ?
C3B C4B C5B C6B 127.4(3) . . . . ?
Er1 O6 C2C C3C -13.8(5) . . . . ?
Er1 O6 C2C C1C 165.3(3) . . . . ?
O6 C2C C3C C4C -6.5(6) . . . . ?
C1C C2C C3C C4C 174.4(4) . . . . ?
Er1 O5 C4C C3C 24.3(5) . . . . ?
Er1 O5 C4C C5C -156.8(2) . . . . ?
C2C C3C C4C O5 0.9(6) . . . . ?
C2C C3C C4C C5C -178.0(4) . . . . ?
O5 C4C C5C C6CA -106.3(4) . . . . ?
C3C C4C C5C C6CA 72.8(5) . . . . ?
O5 C4C C5C C6CB -89.7(4) . . . . ?
C3C C4C C5C C6CB 89.3(4) . . . . ?
C4B C5B C6B C7B 165.5(3) . . . . ?
C5B C6B C7B C8B 77.0(4) . . . . ?
C6B C7B C8B C9B 174.5(3) . . . . ?
C6AB C5A C6AA C7AA -106.1(6) . . . . ?
C4A C5A C6AA C7AA 172.7(3) . . . . ?
C5A C6AA C7AA C8AA 62.8(8) . . . . ?
C6AA C7AA C8AA C9AA -170.8(8) . . . . ?
C4C C5C C6CA C7CA -178.4(3) . . . . ?
C6CB C5C C6CA C7CA 96.4(8) . . . . ?
C5C C6CA C7CA C8CA -179.5(3) . . . . ?
C6CA C7CA C8CA C9CA 177.1(3) . . . . ?
C6AA C5A C6AB C7AB 81.5(8) . . . . ?
C4A C5A C6AB C7AB -171.3(3) . . . . ?
C5A C6AB C7AB C8AB -31.8(6) . . . . ?
C6AB C7AB C8AB C9AB -177.0(4) . . . . ?
C6CA C5C C6CB C7CB -70.3(9) . . . . ?
C4C C5C C6CB C7CB -171.7(3) . . . . ?
C5C C6CB C7CB C8CB 151.0(3) . . . . ?
C6CB C7CB C8CB C9CB -162.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.760
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.150
