#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:02:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207808.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7207808
loop_
_publ_author_name
'Feng, Weixu'
'Zhang, Yao'
'Lü, Xingqiang'
'Hui, Yani'
'Shi, Guoxiang'
'Zou, Dan'
'Song, Jirong'
'Fan, Daidi'
'Wong, Wai-Kwok'
'Jones, Richard A.'
_publ_section_title
;
 Near-infrared (NIR) luminescent homoleptic lanthanide Salen complexes
 Ln4(Salen)4 (Ln = Nd, Yb or Er)
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3456
_journal_paper_doi               10.1039/c2ce06566e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C88 H106 Er4 N12 O33'
_chemical_formula_weight         2528.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.567(2)
_cell_angle_beta                 102.880(2)
_cell_angle_gamma                107.5400(10)
_cell_formula_units_Z            1
_cell_length_a                   14.4573(13)
_cell_length_b                   14.5690(13)
_cell_length_c                   14.707(2)
_cell_measurement_reflns_used    8852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.52
_cell_volume                     2545.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12736
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    3.347
_exptl_absorpt_correction_T_max  0.5005
_exptl_absorpt_correction_T_min  0.4333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0394
_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)+(0.0524P)²+4.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                6664
_reflns_number_total             8852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06566e.txt
_cod_data_source_block           3
_cod_original_cell_volume        2544.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Er1 Er 0.43522(2) 0.96920(2) 0.36100(2) 0.03265(10) Uani 1 1 d .
Er2 Er 0.58405(2) 0.82915(2) 0.39722(2) 0.03634(11) Uani 1 1 d .
N1 N 0.3551(5) 0.9202(5) 0.1731(5) 0.0504(16) Uani 1 1 d .
N2 N 0.2497(5) 0.8587(5) 0.2802(5) 0.0438(15) Uani 1 1 d .
N3 N 0.8067(5) 0.7406(5) 0.6380(6) 0.0536(17) Uani 1 1 d .
N4 N 0.7910(5) 0.6423(5) 0.4270(5) 0.0515(17) Uani 1 1 d .
H4B H 0.7660 0.6902 0.4367 0.062 Uiso 1 1 calc R
N5 N 0.8303(6) 1.0235(6) 0.5158(6) 0.0554(18) Uani 1 1 d .
N6 N 0.1843(14) 0.6717(13) 0.8013(10) 0.122(5) Uani 1 1 d D
O1 O 0.6914(4) 0.8539(5) 0.2743(4) 0.0560(14) Uani 1 1 d .
O2 O 0.5288(4) 0.8905(4) 0.2775(4) 0.0424(12) Uani 1 1 d .
O3 O 0.4132(3) 0.8062(3) 0.3650(4) 0.0358(11) Uani 1 1 d .
O4 O 0.4590(4) 0.6659(4) 0.4133(4) 0.0464(13) Uani 1 1 d .
O5 O 0.4513(4) 0.8694(4) 0.6462(4) 0.0416(12) Uani 1 1 d .
O6 O 0.6043(4) 0.8817(4) 0.5788(4) 0.0357(11) Uani 1 1 d .
O7 O 0.6479(4) 0.7027(4) 0.3635(4) 0.0468(13) Uani 1 1 d .
O8 O 0.4793(4) 0.6631(4) 0.2158(4) 0.0478(13) Uani 1 1 d .
O9 O 0.5899(3) 1.0035(3) 0.4832(3) 0.0335(10) Uani 1 1 d .
H9B H 0.6516 1.0622 0.4911 0.040 Uiso 1 1 calc R
O11 O 0.7659(4) 0.9314(4) 0.4960(4) 0.0490(13) Uani 1 1 d .
O12 O 0.7962(5) 1.0826(5) 0.4888(6) 0.0708(18) Uani 1 1 d .
O13 O 0.9216(5) 1.0520(6) 0.5609(7) 0.099(3) Uani 1 1 d .
O14 O 0.1157(11) 0.5810(11) 0.7339(11) 0.178(5) Uani 1 1 d D
O15 O 0.2564(11) 0.7031(14) 0.7856(16) 0.231(10) Uani 1 1 d D
O16 O 0.1607(14) 0.7113(11) 0.8738(10) 0.232(8) Uani 1 1 d D
C1 C 0.7869(7) 0.8406(9) 0.2783(8) 0.076(3) Uani 1 1 d .
H1A H 0.8103 0.8573 0.2278 0.114 Uiso 1 1 calc R
H1B H 0.7743 0.7668 0.2621 0.114 Uiso 1 1 calc R
H1C H 0.8396 0.8890 0.3478 0.114 Uiso 1 1 calc R
C2 C 0.6429(6) 0.8675(6) 0.1912(6) 0.0460(18) Uani 1 1 d .
C3 C 0.6769(7) 0.8687(7) 0.1113(7) 0.063(2) Uani 1 1 d .
H3A H 0.7393 0.8627 0.1121 0.076 Uiso 1 1 calc R
C4 C 0.6193(8) 0.8787(7) 0.0298(7) 0.067(3) Uani 1 1 d .
H4A H 0.6435 0.8798 -0.0234 0.081 Uiso 1 1 calc R
C5 C 0.5281(8) 0.8869(7) 0.0267(7) 0.064(2) Uani 1 1 d .
H5A H 0.4878 0.8887 -0.0310 0.077 Uiso 1 1 calc R
C6 C 0.4937(7) 0.8929(6) 0.1107(6) 0.051(2) Uani 1 1 d .
C7 C 0.5539(6) 0.8848(6) 0.1945(6) 0.0441(18) Uani 1 1 d .
C8 C 0.3930(7) 0.8952(6) 0.1003(7) 0.055(2) Uani 1 1 d .
H8A H 0.3500 0.8763 0.0329 0.066 Uiso 1 1 calc R
C9 C 0.2463(7) 0.9018(9) 0.1386(8) 0.073(3) Uani 1 1 d .
H9A H 0.2116 0.8247 0.0861 0.087 Uiso 1 1 calc R
C10 C 0.2137(8) 0.9555(8) 0.0744(8) 0.077(3) Uani 1 1 d .
H10A H 0.2570 1.0334 0.1142 0.093 Uiso 1 1 calc R
H10B H 0.2271 0.9286 0.0101 0.093 Uiso 1 1 calc R
C11 C 0.1016(9) 0.9365(11) 0.0459(10) 0.103(4) Uani 1 1 d .
H11A H 0.0945 0.9943 0.0313 0.123 Uiso 1 1 calc R
H11B H 0.0609 0.8687 -0.0193 0.123 Uiso 1 1 calc R
C12 C 0.0547(9) 0.9309(10) 0.1232(10) 0.095(4) Uani 1 1 d .
H12A H -0.0208 0.8950 0.0869 0.113 Uiso 1 1 calc R
H12B H 0.0724 1.0047 0.1743 0.113 Uiso 1 1 calc R
C13 C 0.0860(7) 0.8726(8) 0.1832(8) 0.070(3) Uani 1 1 d .
H13A H 0.0675 0.8919 0.2449 0.084 Uiso 1 1 calc R
H13B H 0.0475 0.7945 0.1386 0.084 Uiso 1 1 calc R
C14 C 0.2013(7) 0.9023(9) 0.2170(8) 0.068(3) Uani 1 1 d .
H14A H 0.2316 0.9801 0.2669 0.082 Uiso 1 1 calc R
C15 C 0.1918(6) 0.7757(6) 0.2854(6) 0.0495(19) Uani 1 1 d .
H15A H 0.1196 0.7507 0.2547 0.059 Uiso 1 1 calc R
C16 C 0.2306(6) 0.7169(6) 0.3359(7) 0.0494(19) Uani 1 1 d .
C17 C 0.1552(7) 0.6367(7) 0.3437(8) 0.063(2) Uani 1 1 d .
H17A H 0.0868 0.6303 0.3263 0.076 Uiso 1 1 calc R
C18 C 0.1795(7) 0.5678(7) 0.3760(9) 0.072(3) Uani 1 1 d .
H18A H 0.1279 0.5149 0.3803 0.086 Uiso 1 1 calc R
C19 C 0.2803(7) 0.5762(7) 0.4025(7) 0.062(2) Uani 1 1 d .
H19A H 0.2971 0.5298 0.4257 0.074 Uiso 1 1 calc R
C20 C 0.3560(6) 0.6535(6) 0.3947(6) 0.0438(18) Uani 1 1 d .
C21 C 0.3356(5) 0.7316(5) 0.3676(6) 0.0385(16) Uani 1 1 d .
C22 C 0.4788(7) 0.5806(7) 0.4293(8) 0.063(2) Uani 1 1 d .
H22A H 0.4610 0.5766 0.4873 0.094 Uiso 1 1 calc R
H22B H 0.5516 0.5962 0.4448 0.094 Uiso 1 1 calc R
H22C H 0.4371 0.5123 0.3665 0.094 Uiso 1 1 calc R
C23 C 0.3528(6) 0.8448(7) 0.6604(8) 0.058(2) Uani 1 1 d .
H23A H 0.3293 0.7753 0.6595 0.087 Uiso 1 1 calc R
H23B H 0.3019 0.8427 0.6042 0.087 Uiso 1 1 calc R
H23C H 0.3618 0.9000 0.7268 0.087 Uiso 1 1 calc R
C24 C 0.5070(5) 0.8114(6) 0.6670(6) 0.0402(17) Uani 1 1 d .
C25 C 0.4883(7) 0.7514(6) 0.7203(6) 0.052(2) Uani 1 1 d .
H25A H 0.4313 0.7425 0.7410 0.063 Uiso 1 1 calc R
C26 C 0.5544(7) 0.7050(7) 0.7423(7) 0.059(2) Uani 1 1 d .
H26A H 0.5424 0.6651 0.7788 0.070 Uiso 1 1 calc R
C27 C 0.6370(6) 0.7169(6) 0.7116(7) 0.050(2) Uani 1 1 d .
H27A H 0.6805 0.6846 0.7275 0.061 Uiso 1 1 calc R
C28 C 0.6591(6) 0.7761(6) 0.6566(6) 0.0418(17) Uani 1 1 d .
C29 C 0.5915(6) 0.8231(5) 0.6312(6) 0.0387(16) Uani 1 1 d .
C30 C 0.7508(6) 0.7928(6) 0.6290(6) 0.0431(18) Uani 1 1 d .
H30A H 0.7698 0.8429 0.6040 0.052 Uiso 1 1 calc R
C31 C 0.9001(6) 0.7670(7) 0.6112(7) 0.053(2) Uani 1 1 d .
H31A H 0.9090 0.8279 0.5951 0.063 Uiso 1 1 calc R
C32 C 0.9967(7) 0.7977(9) 0.7019(8) 0.071(3) Uani 1 1 d .
H32A H 1.0090 0.8636 0.7622 0.086 Uiso 1 1 calc R
H32B H 0.9855 0.7401 0.7221 0.086 Uiso 1 1 calc R
C33 C 1.0915(7) 0.8159(9) 0.6718(9) 0.086(3) Uani 1 1 d .
H33A H 1.1066 0.8782 0.6585 0.103 Uiso 1 1 calc R
H33B H 1.1515 0.8322 0.7302 0.103 Uiso 1 1 calc R
C34 C 1.0754(7) 0.7195(9) 0.5767(9) 0.079(3) Uani 1 1 d .
H34A H 1.0670 0.6587 0.5919 0.095 Uiso 1 1 calc R
H34B H 1.1364 0.7356 0.5579 0.095 Uiso 1 1 calc R
C35 C 0.9805(6) 0.6888(9) 0.4861(8) 0.073(3) Uani 1 1 d .
H35A H 0.9695 0.6238 0.4256 0.087 Uiso 1 1 calc R
H35B H 0.9914 0.7471 0.4668 0.087 Uiso 1 1 calc R
C36 C 0.8845(6) 0.6680(7) 0.5148(7) 0.053(2) Uani 1 1 d .
H36A H 0.8717 0.6063 0.5301 0.064 Uiso 1 1 calc R
C37 C 0.7439(6) 0.5555(7) 0.3380(7) 0.051(2) Uani 1 1 d .
H37A H 0.7698 0.5027 0.3258 0.062 Uiso 1 1 calc R
C38 C 0.6539(6) 0.5357(6) 0.2570(6) 0.0456(18) Uani 1 1 d .
C39 C 0.6078(7) 0.4390(6) 0.1620(7) 0.058(2) Uani 1 1 d .
H39A H 0.6382 0.3900 0.1515 0.070 Uiso 1 1 calc R
C40 C 0.5184(7) 0.4152(7) 0.0840(7) 0.059(2) Uani 1 1 d .
H40A H 0.4895 0.3513 0.0206 0.071 Uiso 1 1 calc R
C41 C 0.4709(7) 0.4870(6) 0.1000(6) 0.050(2) Uani 1 1 d .
H41A H 0.4088 0.4696 0.0483 0.060 Uiso 1 1 calc R
C42 C 0.5162(6) 0.5839(6) 0.1925(6) 0.0437(18) Uani 1 1 d .
C43 C 0.6077(6) 0.6094(5) 0.2726(6) 0.0413(17) Uani 1 1 d .
C44 C 0.3800(6) 0.6371(7) 0.1419(6) 0.054(2) Uani 1 1 d .
H44A H 0.3856 0.6267 0.0753 0.082 Uiso 1 1 calc R
H44B H 0.3598 0.6957 0.1682 0.082 Uiso 1 1 calc R
H44C H 0.3283 0.5714 0.1327 0.082 Uiso 1 1 calc R
O17 O 0.1807(18) 0.3381(18) 0.0936(18) 0.159(8) Uiso 0.50 1 d P
O18 O 0.8704(17) 0.5752(18) 0.1338(19) 0.155(8) Uiso 0.50 1 d P
O19 O 0.881(3) 0.486(3) 0.041(3) 0.263(15) Uiso 0.50 1 d P
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'
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Er1 O9 134.08(16) . 2_676
O2 Er1 O9 69.45(16) . .
O9 Er1 O9 72.47(17) 2_676 .
O2 Er1 O6 147.49(16) . 2_676
O9 Er1 O6 70.24(15) 2_676 2_676
O9 Er1 O6 109.45(16) . 2_676
O2 Er1 O3 68.89(16) . .
O9 Er1 O3 76.60(15) 2_676 .
O9 Er1 O3 73.68(15) . .
O6 Er1 O3 143.36(15) 2_676 .
O2 Er1 N2 113.45(19) . .
O9 Er1 N2 84.17(19) 2_676 .
O9 Er1 N2 144.07(18) . .
O6 Er1 N2 86.78(18) 2_676 .
O3 Er1 N2 74.60(18) . .
O2 Er1 N1 74.04(19) . .
O9 Er1 N1 146.5(2) 2_676 .
O9 Er1 N1 140.86(19) . .
O6 Er1 N1 93.86(18) 2_676 .
O3 Er1 N1 105.89(18) . .
N2 Er1 N1 65.2(2) . .
O2 Er1 O5 82.36(16) . 2_676
O9 Er1 O5 117.59(16) 2_676 2_676
O9 Er1 O5 83.17(16) . 2_676
O6 Er1 O5 65.51(15) 2_676 2_676
O3 Er1 O5 147.84(15) . 2_676
N2 Er1 O5 132.49(18) . 2_676
N1 Er1 O5 78.44(19) . 2_676
O2 Er1 Er1 102.28(12) . 2_676
O9 Er1 Er1 36.29(11) 2_676 2_676
O9 Er1 Er1 36.18(10) . 2_676
O6 Er1 Er1 89.85(11) 2_676 2_676
O3 Er1 Er1 71.46(12) . 2_676
N2 Er1 Er1 116.09(15) . 2_676
N1 Er1 Er1 176.17(15) . 2_676
O5 Er1 Er1 102.29(12) 2_676 2_676
O2 Er1 Er2 151.52(12) . 2_676
O9 Er1 Er2 35.21(10) 2_676 2_676
O9 Er1 Er2 83.23(10) . 2_676
O6 Er1 Er2 36.95(11) 2_676 2_676
O3 Er1 Er2 111.80(11) . 2_676
N2 Er1 Er2 93.28(15) . 2_676
N1 Er1 Er2 129.20(15) . 2_676
O5 Er1 Er2 86.67(11) 2_676 2_676
Er1 Er1 Er2 54.625(12) 2_676 2_676
O7 Er2 O3 129.14(16) . .
O7 Er2 O2 124.17(17) . .
O3 Er2 O2 68.49(16) . .
O7 Er2 O9 155.89(17) . .
O3 Er2 O9 73.42(15) . .
O2 Er2 O9 68.13(15) . .
O7 Er2 O11 76.34(18) . .
O3 Er2 O11 151.68(17) . .
O2 Er2 O11 110.02(17) . .
O9 Er2 O11 79.86(16) . .
O7 Er2 O6 101.56(17) . .
O3 Er2 O6 86.70(16) . .
O2 Er2 O6 134.11(15) . .
O9 Er2 O6 68.01(15) . .
O11 Er2 O6 74.56(17) . .
O7 Er2 O8 65.83(17) . .
O3 Er2 O8 75.38(16) . .
O2 Er2 O8 72.38(16) . .
O9 Er2 O8 136.30(15) . .
O11 Er2 O8 132.29(17) . .
O6 Er2 O8 139.17(16) . .
O7 Er2 O4 73.08(17) . .
O3 Er2 O4 63.14(15) . .
O2 Er2 O4 124.01(17) . .
O9 Er2 O4 119.51(15) . .
O11 Er2 O4 125.96(16) . .
O6 Er2 O4 69.45(15) . .
O8 Er2 O4 69.71(17) . .
O7 Er2 O1 72.49(18) . .
O3 Er2 O1 126.38(17) . .
O2 Er2 O1 61.03(16) . .
O9 Er2 O1 102.08(16) . .
O11 Er2 O1 68.11(18) . .
O6 Er2 O1 142.58(17) . .
O8 Er2 O1 73.40(17) . .
O4 Er2 O1 137.17(16) . .
O7 Er2 Er1 136.44(13) . 2_676
O3 Er2 Er1 69.67(12) . 2_676
O2 Er2 Er1 98.80(11) . 2_676
O9 Er2 Er1 34.51(10) . 2_676
O11 Er2 Er1 83.03(13) . 2_676
O6 Er2 Er1 35.34(10) . 2_676
O8 Er2 Er1 144.67(11) . 2_676
O4 Er2 Er1 89.65(11) . 2_676
O1 Er2 Er1 133.11(12) . 2_676
C8 N1 C9 116.5(7) . .
C8 N1 Er1 128.3(6) . .
C9 N1 Er1 114.4(5) . .
C15 N2 C14 119.8(7) . .
C15 N2 Er1 131.8(5) . .
C14 N2 Er1 108.4(5) . .
C30 N3 C31 117.3(7) . .
C37 N4 C36 126.2(7) . .
C37 N4 H4B 116.9 . .
C36 N4 H4B 116.9 . .
O13 N5 O12 122.2(8) . .
O13 N5 O11 119.2(8) . .
O12 N5 O11 118.7(7) . .
O15 N6 O16 131(2) . .
O15 N6 O14 116.9(18) . .
O16 N6 O14 112.3(19) . .
C2 O1 C1 117.1(6) . .
C2 O1 Er2 115.8(4) . .
C1 O1 Er2 126.6(5) . .
C7 O2 Er1 134.9(4) . .
C7 O2 Er2 128.4(4) . .
Er1 O2 Er2 96.51(17) . .
C21 O3 Er2 128.8(4) . .
C21 O3 Er1 133.2(4) . .
Er2 O3 Er1 97.02(16) . .
C20 O4 C22 114.2(6) . .
C20 O4 Er2 116.3(4) . .
C22 O4 Er2 129.2(5) . .
C24 O5 C23 116.4(5) . .
C24 O5 Er1 110.9(4) . 2_676
C23 O5 Er1 130.4(4) . 2_676
C29 O6 Er1 114.5(4) . 2_676
C29 O6 Er2 131.5(4) . .
Er1 O6 Er2 107.71(17) 2_676 .
C43 O7 Er2 125.2(4) . .
C42 O8 C44 116.5(6) . .
C42 O8 Er2 115.8(4) . .
C44 O8 Er2 127.2(4) . .
Er1 O9 Er1 107.53(17) 2_676 .
Er1 O9 Er2 110.28(17) 2_676 .
Er1 O9 Er2 95.99(16) . .
Er1 O9 H9B 113.8 2_676 .
Er1 O9 H9B 113.8 . .
Er2 O9 H9B 113.8 . .
N5 O11 Er2 133.2(5) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O1 125.9(8) . .
C3 C2 C7 119.7(8) . .
O1 C2 C7 114.3(6) . .
C2 C3 C4 120.6(9) . .
C2 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
C5 C4 C3 120.8(8) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C4 C5 C6 120.3(9) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C7 C6 C5 118.5(8) . .
C7 C6 C8 123.3(7) . .
C5 C6 C8 117.9(8) . .
O2 C7 C2 117.2(7) . .
O2 C7 C6 123.1(7) . .
C2 C7 C6 119.7(7) . .
N1 C8 C6 128.0(8) . .
N1 C8 H8A 116.0 . .
C6 C8 H8A 116.0 . .
C14 C9 N1 113.5(7) . .
C14 C9 C10 116.2(8) . .
N1 C9 C10 117.6(8) . .
C14 C9 H9A 102.0 . .
N1 C9 H9A 102.0 . .
C10 C9 H9A 102.0 . .
C11 C10 C9 114.2(9) . .
C11 C10 H10A 108.7 . .
C9 C10 H10A 108.7 . .
C11 C10 H10B 108.7 . .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C12 C11 C10 117.2(9) . .
C12 C11 H11A 108.0 . .
C10 C11 H11A 108.0 . .
C12 C11 H11B 108.0 . .
C10 C11 H11B 108.0 . .
H11A C11 H11B 107.2 . .
C11 C12 C13 116.9(9) . .
C11 C12 H12A 108.1 . .
C13 C12 H12A 108.1 . .
C11 C12 H12B 108.1 . .
C13 C12 H12B 108.1 . .
H12A C12 H12B 107.3 . .
C14 C13 C12 111.3(8) . .
C14 C13 H13A 109.4 . .
C12 C13 H13A 109.4 . .
C14 C13 H13B 109.4 . .
C12 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C9 C14 N2 109.5(7) . .
C9 C14 C13 116.6(8) . .
N2 C14 C13 120.6(8) . .
C9 C14 H14A 102.3 . .
N2 C14 H14A 102.3 . .
C13 C14 H14A 102.3 . .
N2 C15 C16 125.2(7) . .
N2 C15 H15A 117.4 . .
C16 C15 H15A 117.4 . .
C17 C16 C21 119.9(7) . .
C17 C16 C15 116.3(7) . .
C21 C16 C15 123.7(7) . .
C18 C17 C16 121.5(8) . .
C18 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C17 C18 C19 120.1(8) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C20 C19 C18 119.8(8) . .
C20 C19 H19A 120.1 . .
C18 C19 H19A 120.1 . .
C19 C20 O4 125.1(7) . .
C19 C20 C21 121.8(7) . .
O4 C20 C21 113.0(6) . .
O3 C21 C16 124.6(6) . .
O3 C21 C20 118.7(6) . .
C16 C21 C20 116.4(6) . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 H23A 109.5 . .
O5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 O5 125.6(7) . .
C25 C24 C29 121.2(7) . .
O5 C24 C29 113.1(6) . .
C26 C25 C24 119.5(8) . .
C26 C25 H25A 120.2 . .
C24 C25 H25A 120.2 . .
C27 C26 C25 120.7(8) . .
C27 C26 H26A 119.7 . .
C25 C26 H26A 119.7 . .
C26 C27 C28 122.2(7) . .
C26 C27 H27A 118.9 . .
C28 C27 H27A 118.9 . .
C27 C28 C29 118.4(7) . .
C27 C28 C30 121.5(7) . .
C29 C28 C30 120.0(6) . .
O6 C29 C28 124.1(6) . .
O6 C29 C24 117.9(6) . .
C28 C29 C24 117.9(6) . .
N3 C30 C28 122.1(7) . .
N3 C30 H30A 118.9 . .
C28 C30 H30A 118.9 . .
N3 C31 C32 110.7(7) . .
N3 C31 C36 108.7(7) . .
C32 C31 C36 109.5(7) . .
N3 C31 H31A 109.3 . .
C32 C31 H31A 109.3 . .
C36 C31 H31A 109.3 . .
C33 C32 C31 111.0(8) . .
C33 C32 H32A 109.4 . .
C31 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C34 C33 C32 112.0(9) . .
C34 C33 H33A 109.2 . .
C32 C33 H33A 109.2 . .
C34 C33 H33B 109.2 . .
C32 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C33 C34 C35 110.8(8) . .
C33 C34 H34A 109.5 . .
C35 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C34 C35 C36 110.7(8) . .
C34 C35 H35A 109.5 . .
C36 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
N4 C36 C31 107.9(6) . .
N4 C36 C35 111.0(7) . .
C31 C36 C35 111.0(7) . .
N4 C36 H36A 108.9 . .
C31 C36 H36A 108.9 . .
C35 C36 H36A 108.9 . .
N4 C37 C38 123.3(7) . .
N4 C37 H37A 118.3 . .
C38 C37 H37A 118.3 . .
C39 C38 C43 119.3(8) . .
C39 C38 C37 119.5(7) . .
C43 C38 C37 121.1(7) . .
C40 C39 C38 121.1(7) . .
C40 C39 H39A 119.5 . .
C38 C39 H39A 119.5 . .
C39 C40 C41 119.9(8) . .
C39 C40 H40A 120.1 . .
C41 C40 H40A 120.1 . .
C42 C41 C40 120.0(8) . .
C42 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
O8 C42 C41 125.5(7) . .
O8 C42 C43 113.8(6) . .
C41 C42 C43 120.7(7) . .
O7 C43 C42 119.3(6) . .
O7 C43 C38 121.6(7) . .
C42 C43 C38 119.1(7) . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O2 2.300(4) .
Er1 O9 2.308(4) 2_676
Er1 O9 2.315(4) .
Er1 O6 2.321(4) 2_676
Er1 O3 2.324(4) .
Er1 N2 2.402(6) .
Er1 N1 2.472(6) .
Er1 O5 2.484(4) 2_676
Er1 Er1 3.7288(8) 2_676
Er1 Er2 3.8218(6) 2_676
Er2 O7 2.247(5) .
Er2 O3 2.303(4) .
Er2 O2 2.344(5) .
Er2 O9 2.349(4) .
Er2 O11 2.364(5) .
Er2 O6 2.412(4) .
Er2 O8 2.551(5) .
Er2 O4 2.645(5) .
Er2 O1 2.683(5) .
Er2 Er1 3.8219(6) 2_676
N1 C8 1.295(10) .
N1 C9 1.446(10) .
N2 C15 1.286(9) .
N2 C14 1.473(10) .
N3 C30 1.282(9) .
N3 C31 1.470(10) .
N4 C37 1.282(10) .
N4 C36 1.482(10) .
N4 H4B 0.8600 .
N5 O13 1.197(9) .
N5 O12 1.250(8) .
N5 O11 1.260(8) .
N6 O15 1.118(17) .
N6 O16 1.188(16) .
N6 O14 1.233(16) .
O1 C2 1.380(9) .
O1 C1 1.442(9) .
O2 C7 1.331(8) .
O3 C21 1.325(8) .
O4 C20 1.394(9) .
O4 C22 1.443(8) .
O5 C24 1.395(8) .
O5 C23 1.441(8) .
O5 Er1 2.484(4) 2_676
O6 C29 1.345(8) .
O6 Er1 2.321(4) 2_676
O7 C43 1.347(8) .
O8 C42 1.377(8) .
O8 C44 1.435(9) .
O9 Er1 2.308(4) 2_676
O9 H9B 0.9800 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.375(11) .
C2 C7 1.391(10) .
C3 C4 1.382(13) .
C3 H3A 0.9300 .
C4 C5 1.351(13) .
C4 H4A 0.9300 .
C5 C6 1.416(11) .
C5 H5A 0.9300 .
C6 C7 1.407(11) .
C6 C8 1.441(11) .
C8 H8A 0.9300 .
C9 C14 1.444(12) .
C9 C10 1.514(12) .
C9 H9A 0.9800 .
C10 C11 1.490(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.463(14) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.518(13) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.501(12) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9800 .
C15 C16 1.474(11) .
C15 H15A 0.9300 .
C16 C17 1.398(10) .
C16 C21 1.407(10) .
C17 C18 1.358(12) .
C17 H17A 0.9300 .
C18 C19 1.377(12) .
C18 H18A 0.9300 .
C19 C20 1.374(10) .
C19 H19A 0.9300 .
C20 C21 1.423(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.381(10) .
C24 C29 1.424(10) .
C25 C26 1.375(11) .
C25 H25A 0.9300 .
C26 C27 1.354(11) .
C26 H26A 0.9300 .
C27 C28 1.402(10) .
C27 H27A 0.9300 .
C28 C29 1.411(9) .
C28 C30 1.449(10) .
C30 H30A 0.9300 .
C31 C32 1.511(12) .
C31 C36 1.516(11) .
C31 H31A 0.9800 .
C32 C33 1.510(13) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.482(14) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.495(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.516(11) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9800 .
C37 C38 1.423(11) .
C37 H37A 0.9300 .
C38 C39 1.397(11) .
C38 C43 1.404(10) .
C39 C40 1.372(12) .
C39 H39A 0.9300 .
C40 C41 1.394(11) .
C40 H40A 0.9300 .
C41 C42 1.381(10) .
C41 H41A 0.9300 .
C42 C43 1.401(10) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
O18 O19 1.57(4) .
