#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:26:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180475 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/44/7214404.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_7214404
loop_
_publ_author_name
'Li, Teng'
'Hong, Xu-Jia'
'Liu, Xiang'
'Chen, Rong'
'Zhan, Qing-Guang'
'Xu, Xuan'
'Cai, Yue-Peng'
_publ_section_title
;
 Construction of three pH-dependent luminescent metal--organic frameworks
 with 3-(4-carboxyphen-yl)-1,3-benzoimidazole
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3883
_journal_paper_doi               10.1039/c4ce00125g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C42 H27 Er N6 O6'
_chemical_formula_weight         878.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.157(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.355(5)
_cell_length_b                   6.908(2)
_cell_length_c                   32.838(11)
_cell_measurement_reflns_used    1618
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.57
_cell_measurement_theta_min      2.51
_cell_volume                     3438.8(19)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16227
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.502
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         5901
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+9.2370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                3882
_reflns_number_total             5901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00125g2.cif
_cod_data_source_block           CCDC_979005(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3439(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7214404
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'
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 0.012199(16) -0.12358(3) 0.238567(7) 0.02643(6) Uani 1 1 d .
O1 O -0.0749(2) 0.1518(5) 0.21143(11) 0.0309(11) Uani 1 1 d .
O2 O -0.1227(2) -0.1240(5) 0.18550(11) 0.0363(11) Uani 1 1 d .
O3 O 0.0928(2) 0.1838(5) 0.23571(11) 0.0308(11) Uani 1 1 d .
O4 O 0.1703(2) -0.0786(5) 0.24990(13) 0.0391(12) Uani 1 1 d .
O5 O 0.0578(2) -0.1830(4) 0.17387(12) 0.0342(11) Uani 1 1 d .
O6 O 0.0127(2) -0.4403(5) 0.20500(11) 0.0303(11) Uani 1 1 d .
N1 N -0.4225(4) 0.4369(8) 0.0913(2) 0.068(2) Uani 1 1 d D
N2 N -0.4957(6) 0.7158(12) 0.0793(4) 0.288(8) Uani 1 1 d D
N3 N 0.5336(4) 0.8294(7) 0.3154(2) 0.074(2) Uani 1 1 d .
N4 N 0.4724(3) 0.5602(7) 0.29510(17) 0.0459(17) Uani 1 1 d .
N5 N 0.1332(4) -1.0950(7) 0.01102(17) 0.0632(19) Uani 1 1 d .
N6 N 0.1078(3) -0.8300(6) 0.04020(14) 0.0428(15) Uani 1 1 d .
C1 C -0.1317(4) 0.0524(8) 0.18636(16) 0.0313(16) Uani 1 1 d .
C2 C -0.2055(4) 0.1522(8) 0.15986(17) 0.0360(17) Uani 1 1 d .
C3 C -0.2805(4) 0.0451(9) 0.14339(19) 0.0422(19) Uani 1 1 d .
H3 H -0.2826 -0.0876 0.1478 0.051 Uiso 1 1 calc R
C4 C -0.3521(4) 0.1403(9) 0.1202(2) 0.054(2) Uani 1 1 d .
H4 H -0.4024 0.0707 0.1096 0.065 Uiso 1 1 calc R
C5 C -0.3486(4) 0.3345(9) 0.1132(2) 0.048(2) Uani 1 1 d .
C6 C -0.2742(4) 0.4453(9) 0.1303(2) 0.050(2) Uani 1 1 d .
H6 H -0.2730 0.5785 0.1262 0.059 Uiso 1 1 calc R
C7 C -0.2043(4) 0.3523(8) 0.15290(18) 0.0392(17) Uani 1 1 d .
H7 H -0.1546 0.4233 0.1639 0.047 Uiso 1 1 calc R
C8 C -0.4276(5) 0.6191(10) 0.0956(3) 0.107(4) Uani 1 1 d D
H8 H -0.3805 0.6845 0.1110 0.128 Uiso 1 1 calc R
C11 C -0.5312(3) 0.2218(8) 0.04683(17) 0.216(8) Uani 1 1 d G
H11 H -0.5049 0.1010 0.0519 0.259 Uiso 1 1 calc R
C10 C -0.4916(4) 0.3852(9) 0.0664(2) 0.097(4) Uani 1 1 d G
C9 C -0.5308(5) 0.5656(8) 0.0587(2) 0.171(4) Uani 1 1 d GD
C14 C -0.6096(5) 0.5827(10) 0.0316(3) 0.315(10) Uani 1 1 d G
H14 H -0.6359 0.7034 0.0265 0.377 Uiso 1 1 calc R
C13 C -0.6492(5) 0.4193(12) 0.0120(3) 0.203(6) Uani 1 1 d G
H13 H -0.7020 0.4307 -0.0062 0.243 Uiso 1 1 calc R
C12 C -0.6100(4) 0.2388(10) 0.0196(2) 0.79(3) Uani 1 1 d G
H12 H -0.6365 0.1295 0.0066 0.954 Uiso 1 1 calc R
C15 C 0.1686(3) 0.0992(7) 0.24638(16) 0.0271(14) Uani 1 1 d .
C16 C 0.2504(4) 0.2149(8) 0.25458(18) 0.0366(17) Uani 1 1 d .
C17 C 0.2509(4) 0.4101(7) 0.24479(18) 0.0372(17) Uani 1 1 d .
H17 H 0.2009 0.4659 0.2296 0.045 Uiso 1 1 calc R
C18 C 0.3256(3) 0.5242(8) 0.25739(18) 0.0346(17) Uani 1 1 d .
H18 H 0.3257 0.6555 0.2512 0.041 Uiso 1 1 calc R
C19 C 0.3991(4) 0.4362(8) 0.2793(2) 0.0420(19) Uani 1 1 d .
C20 C 0.4016(4) 0.2443(9) 0.2893(2) 0.052(2) Uani 1 1 d .
H20 H 0.4519 0.1899 0.3045 0.062 Uiso 1 1 calc R
C21 C 0.3253(4) 0.1285(9) 0.2759(2) 0.050(2) Uani 1 1 d .
H21 H 0.3260 -0.0036 0.2814 0.060 Uiso 1 1 calc R
C22 C 0.4623(4) 0.7524(7) 0.2979(2) 0.043(2) Uani 1 1 d .
H22 H 0.4106 0.8196 0.2883 0.052 Uiso 1 1 calc R
C23 C 0.5942(4) 0.6917(8) 0.3276(2) 0.047(2) Uani 1 1 d .
C24 C 0.6805(5) 0.7076(11) 0.3465(3) 0.075(3) Uani 1 1 d .
H24 H 0.7055 0.8273 0.3543 0.090 Uiso 1 1 calc R
C25 C 0.7277(6) 0.5419(13) 0.3532(3) 0.108(4) Uani 1 1 d .
H25 H 0.7848 0.5467 0.3678 0.130 Uiso 1 1 calc R
C26 C 0.6904(5) 0.3534(11) 0.3379(3) 0.111(4) Uani 1 1 d .
H26 H 0.7263 0.2442 0.3406 0.133 Uiso 1 1 calc R
C27 C 0.6054(4) 0.3361(9) 0.3199(3) 0.073(3) Uani 1 1 d .
H27 H 0.5803 0.2170 0.3118 0.088 Uiso 1 1 calc R
C28 C 0.5560(4) 0.5148(9) 0.3142(2) 0.047(2) Uani 1 1 d .
C29 C 0.0444(3) -0.3615(8) 0.17431(15) 0.0296(15) Uani 1 1 d .
C30 C 0.0649(3) -0.4853(7) 0.13944(16) 0.0256(15) Uani 1 1 d .
C31 C 0.1034(4) -0.4112(8) 0.10922(16) 0.0354(17) Uani 1 1 d .
H31 H 0.1188 -0.2808 0.1104 0.042 Uiso 1 1 calc R
C32 C 0.1213(4) -0.5203(8) 0.07642(17) 0.0341(17) Uani 1 1 d .
H32 H 0.1519 -0.4691 0.0566 0.041 Uiso 1 1 calc R
C33 C 0.0912(4) -0.7117(8) 0.07426(17) 0.0354(17) Uani 1 1 d .
C34 C 0.0517(4) -0.7884(8) 0.10478(17) 0.0379(18) Uani 1 1 d .
H34 H 0.0325 -0.9162 0.1027 0.046 Uiso 1 1 calc R
C35 C 0.0395(4) -0.6817(8) 0.13861(18) 0.0353(17) Uani 1 1 d .
H35 H 0.0155 -0.7367 0.1602 0.042 Uiso 1 1 calc R
C36 C 0.1192(4) -1.0222(7) 0.04487(17) 0.0351(17) Uani 1 1 d .
H36 H 0.1171 -1.0909 0.0691 0.042 Uiso 1 1 calc R
C37 C 0.1319(5) -0.9562(9) -0.01801(19) 0.048(2) Uani 1 1 d .
C38 C 0.1433(5) -0.9694(10) -0.0585(2) 0.058(2) Uani 1 1 d .
H38 H 0.1564 -1.0859 -0.0704 0.070 Uiso 1 1 calc R
C39 C 0.1339(4) -0.7978(11) -0.08046(19) 0.061(2) Uani 1 1 d .
H39 H 0.1394 -0.8009 -0.1083 0.073 Uiso 1 1 calc R
C40 C 0.1165(4) -0.6176(10) -0.06284(19) 0.055(2) Uani 1 1 d .
H40 H 0.1135 -0.5062 -0.0789 0.065 Uiso 1 1 calc R
C41 C 0.1041(4) -0.6046(9) -0.02245(17) 0.0437(18) Uani 1 1 d .
H41 H 0.0895 -0.4889 -0.0107 0.052 Uiso 1 1 calc R
C42 C 0.1153(4) -0.7830(9) 0.00044(18) 0.0423(19) Uani 1 1 d .
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
O6 Er1 O3 79.20(12) 2 2_545
O6 Er1 O1 84.48(12) 2 2_545
O3 Er1 O1 66.63(12) 2_545 2_545
O6 Er1 O5 156.30(12) 2 .
O3 Er1 O5 122.73(12) 2_545 .
O1 Er1 O5 111.35(12) 2_545 .
O6 Er1 O1 73.34(12) 2 .
O3 Er1 O1 101.97(12) 2_545 .
O1 Er1 O1 156.86(5) 2_545 .
O5 Er1 O1 91.78(12) . .
O6 Er1 O4 95.48(13) 2 .
O3 Er1 O4 138.39(12) 2_545 .
O1 Er1 O4 71.79(12) 2_545 .
O5 Er1 O4 74.22(14) . .
O1 Er1 O4 116.08(12) . .
O6 Er1 O6 149.00(11) 2 .
O3 Er1 O6 72.98(12) 2_545 .
O1 Er1 O6 72.22(12) 2_545 .
O5 Er1 O6 54.64(11) . .
O1 Er1 O6 125.38(11) . .
O4 Er1 O6 96.28(12) . .
O6 Er1 O3 73.06(13) 2 .
O3 Er1 O3 151.46(10) 2_545 .
O1 Er1 O3 116.25(11) 2_545 .
O5 Er1 O3 83.89(12) . .
O1 Er1 O3 63.85(11) . .
O4 Er1 O3 52.95(11) . .
O6 Er1 O3 135.57(12) . .
O6 Er1 O2 109.58(12) 2 .
O3 Er1 O2 73.04(12) 2_545 .
O1 Er1 O2 133.78(12) 2_545 .
O5 Er1 O2 72.81(13) . .
O1 Er1 O2 52.48(11) . .
O4 Er1 O2 144.36(14) . .
O6 Er1 O2 75.25(11) . .
O3 Er1 O2 109.97(11) . .
O6 Er1 Er1 43.03(8) 2 2
O3 Er1 Er1 111.82(9) 2_545 2
O1 Er1 Er1 122.49(8) 2_545 2
O5 Er1 Er1 114.28(8) . 2
O1 Er1 Er1 40.86(8) . 2
O4 Er1 Er1 88.83(8) . 2
O6 Er1 Er1 165.29(8) . 2
O3 Er1 Er1 40.95(9) . 2
O2 Er1 Er1 92.58(8) . 2
O6 Er1 Er1 108.87(9) 2 2_545
O3 Er1 Er1 43.51(8) 2_545 2_545
O1 Er1 Er1 42.19(8) 2_545 2_545
O5 Er1 Er1 94.40(8) . 2_545
O1 Er1 Er1 140.40(8) . 2_545
O4 Er1 Er1 103.22(8) . 2_545
O6 Er1 Er1 40.36(9) . 2_545
O3 Er1 Er1 155.73(8) . 2_545
O2 Er1 Er1 92.44(8) . 2_545
Er1 Er1 Er1 151.08(2) 2 2_545
C1 O1 Er1 162.3(4) . 2
C1 O1 Er1 95.4(3) . .
Er1 O1 Er1 96.95(12) 2 .
C1 O2 Er1 93.8(3) . .
C15 O3 Er1 142.6(3) . 2
C15 O3 Er1 92.0(3) . .
Er1 O3 Er1 95.55(13) 2 .
C15 O4 Er1 96.2(3) . .
C29 O5 Er1 95.0(3) . .
C29 O6 Er1 166.0(3) . 2_545
C29 O6 Er1 90.2(3) . .
Er1 O6 Er1 96.61(13) 2_545 .
C8 N1 C10 106.7(6) . .
C8 N1 C5 119.5(6) . .
C10 N1 C5 133.8(6) . .
C8 N2 C9 92.5(7) . .
C22 N3 C23 110.1(5) . .
C22 N4 C28 107.8(5) . .
C22 N4 C19 121.3(5) . .
C28 N4 C19 130.3(5) . .
C36 N5 C37 110.6(5) . .
C36 N6 C42 108.3(5) . .
C36 N6 C33 120.5(5) . .
C42 N6 C33 131.2(5) . .
O2 C1 O1 118.3(5) . .
O2 C1 C2 121.7(5) . .
O1 C1 C2 120.0(5) . .
C7 C2 C3 119.2(5) . .
C7 C2 C1 121.6(5) . .
C3 C2 C1 119.0(5) . .
C4 C3 C2 119.2(6) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C5 C4 C3 120.4(6) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 121.0(6) . .
C4 C5 N1 121.5(6) . .
C6 C5 N1 117.2(5) . .
C7 C6 C5 118.5(6) . .
C7 C6 H6 120.8 . .
C5 C6 H6 120.8 . .
C6 C7 C2 121.5(5) . .
C6 C7 H7 119.2 . .
C2 C7 H7 119.2 . .
N1 C8 N2 122.0(7) . .
N1 C8 H8 119.0 . .
N2 C8 H8 119.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
N1 C10 C9 99.0(4) . .
N1 C10 C11 141.0(5) . .
C9 C10 C11 120.0 . .
N2 C9 C10 119.2(6) . .
N2 C9 C14 120.7(6) . .
C10 C9 C14 120.0 . .
C9 C14 C13 120.0 . .
C9 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
O4 C15 O3 118.6(4) . .
O4 C15 C16 121.1(4) . .
O3 C15 C16 120.3(4) . .
C21 C16 C17 120.2(5) . .
C21 C16 C15 118.2(5) . .
C17 C16 C15 121.3(5) . .
C16 C17 C18 120.9(5) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 118.0(5) . .
C19 C18 H18 121.0 . .
C17 C18 H18 121.0 . .
C20 C19 C18 122.9(5) . .
C20 C19 N4 120.0(5) . .
C18 C19 N4 116.9(5) . .
C19 C20 C21 118.7(6) . .
C19 C20 H20 120.7 . .
C21 C20 H20 120.7 . .
C16 C21 C20 119.3(6) . .
C16 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
N3 C22 N4 110.2(5) . .
N3 C22 H22 124.9 . .
N4 C22 H22 124.9 . .
N3 C23 C24 130.4(6) . .
N3 C23 C28 106.8(5) . .
C24 C23 C28 122.6(6) . .
C25 C24 C23 117.3(7) . .
C25 C24 H24 121.4 . .
C23 C24 H24 121.4 . .
C24 C25 C26 121.4(7) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C27 C26 C25 121.5(7) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 C28 115.7(6) . .
C26 C27 H27 122.2 . .
C28 C27 H27 122.2 . .
N4 C28 C23 105.0(5) . .
N4 C28 C27 133.5(6) . .
C23 C28 C27 121.4(5) . .
O5 C29 O6 120.1(5) . .
O5 C29 C30 119.9(5) . .
O6 C29 C30 120.0(5) . .
C31 C30 C35 120.5(5) . .
C31 C30 C29 121.3(5) . .
C35 C30 C29 118.2(5) . .
C30 C31 C32 122.5(5) . .
C30 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
C31 C32 C33 116.9(5) . .
C31 C32 H32 121.6 . .
C33 C32 H32 121.6 . .
C34 C33 C32 120.9(5) . .
C34 C33 N6 120.4(5) . .
C32 C33 N6 118.5(5) . .
C33 C34 C35 121.5(5) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C34 C35 C30 117.4(5) . .
C34 C35 H35 121.3 . .
C30 C35 H35 121.3 . .
N5 C36 N6 109.2(5) . .
N5 C36 H36 125.4 . .
N6 C36 H36 125.4 . .
N5 C37 C38 130.4(6) . .
N5 C37 C42 106.8(6) . .
C38 C37 C42 122.9(6) . .
C37 C38 C39 115.5(6) . .
C37 C38 H38 122.3 . .
C39 C38 H38 122.3 . .
C38 C39 C40 123.4(6) . .
C38 C39 H39 118.3 . .
C40 C39 H39 118.3 . .
C41 C40 C39 121.1(6) . .
C41 C40 H40 119.4 . .
C39 C40 H40 119.4 . .
C40 C41 C42 115.2(6) . .
C40 C41 H41 122.4 . .
C42 C41 H41 122.4 . .
N6 C42 C37 105.2(5) . .
N6 C42 C41 132.9(6) . .
C37 C42 C41 121.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O6 2.325(4) 2
Er1 O3 2.349(4) 2_545
Er1 O1 2.351(3) 2_545
Er1 O5 2.376(4) .
Er1 O1 2.413(3) .
Er1 O4 2.417(4) .
Er1 O6 2.451(3) .
Er1 O3 2.467(3) .
Er1 O2 2.486(3) .
Er1 Er1 3.5672(11) 2
Er1 Er1 3.5672(11) 2_545
O1 C1 1.296(6) .
O1 Er1 2.351(3) 2
O2 C1 1.227(6) .
O3 C15 1.300(6) .
O3 Er1 2.349(4) 2
O4 C15 1.233(6) .
O5 C29 1.251(6) .
O6 C29 1.306(6) .
O6 Er1 2.325(4) 2_545
N1 C8 1.270(8) .
N1 C10 1.283(7) .
N1 C5 1.429(8) .
N2 C8 1.284(10) .
N2 C9 1.307(10) .
N3 C22 1.269(8) .
N3 C23 1.346(8) .
N4 C22 1.342(7) .
N4 C28 1.371(7) .
N4 C19 1.444(7) .
N5 C36 1.269(8) .
N5 C37 1.350(8) .
N6 C36 1.345(7) .
N6 C42 1.368(8) .
N6 C33 1.440(7) .
C1 C2 1.485(7) .
C2 C7 1.402(8) .
C2 C3 1.403(8) .
C3 C4 1.397(8) .
C3 H3 0.9300 .
C4 C5 1.364(9) .
C4 H4 0.9300 .
C5 C6 1.415(9) .
C6 C7 1.365(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C11 C10 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C10 C9 1.3900 .
C9 C14 1.3900 .
C14 C13 1.3900 .
C14 H14 0.9300 .
C13 C12 1.3900 .
C13 H13 0.9300 .
C12 H12 0.9300 .
C15 C16 1.478(7) .
C16 C21 1.383(8) .
C16 C17 1.386(8) .
C17 C18 1.399(7) .
C17 H17 0.9300 .
C18 C19 1.380(8) .
C18 H18 0.9300 .
C19 C20 1.365(9) .
C20 C21 1.428(8) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.376(9) .
C23 C28 1.396(8) .
C24 C25 1.354(11) .
C24 H24 0.9300 .
C25 C26 1.479(12) .
C25 H25 0.9300 .
C26 C27 1.349(10) .
C26 H26 0.9300 .
C27 C28 1.445(9) .
C27 H27 0.9300 .
C29 C30 1.502(7) .
C30 C31 1.336(8) .
C30 C35 1.410(7) .
C31 C32 1.377(8) .
C31 H31 0.9300 .
C32 C33 1.399(8) .
C32 H32 0.9300 .
C33 C34 1.359(8) .
C34 C35 1.370(8) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.370(10) .
C37 C42 1.384(9) .
C38 C39 1.384(10) .
C38 H38 0.9300 .
C39 C40 1.416(10) .
C39 H39 0.9300 .
C40 C41 1.373(9) .
C40 H40 0.9300 .
C41 C42 1.439(8) .
C41 H41 0.9300 .
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_4
O6 Er1 O1 C1 -132.4(3) 2 .
O3 Er1 O1 C1 -57.6(3) 2_545 .
O1 Er1 O1 C1 -115.2(4) 2_545 .
O5 Er1 O1 C1 66.4(3) . .
O4 Er1 O1 C1 139.7(3) . .
O6 Er1 O1 C1 19.9(4) . .
O3 Er1 O1 C1 148.7(4) . .
O2 Er1 O1 C1 -0.2(3) . .
Er1 Er1 O1 C1 -167.2(4) 2 .
Er1 Er1 O1 C1 -32.7(4) 2_545 .
O6 Er1 O1 Er1 34.88(12) 2 2
O3 Er1 O1 Er1 109.61(13) 2_545 2
O1 Er1 O1 Er1 52.0(3) 2_545 2
O5 Er1 O1 Er1 -126.37(13) . 2
O4 Er1 O1 Er1 -53.09(18) . 2
O6 Er1 O1 Er1 -172.89(11) . 2
O3 Er1 O1 Er1 -44.06(12) . 2
O2 Er1 O1 Er1 167.0(2) . 2
Er1 Er1 O1 Er1 134.55(8) 2_545 2
O6 Er1 O2 C1 49.2(4) 2 .
O3 Er1 O2 C1 120.7(4) 2_545 .
O1 Er1 O2 C1 150.7(3) 2_545 .
O5 Er1 O2 C1 -105.9(4) . .
O1 Er1 O2 C1 0.2(3) . .
O4 Er1 O2 C1 -82.9(4) . .
O6 Er1 O2 C1 -162.9(4) . .
O3 Er1 O2 C1 -29.3(4) . .
Er1 Er1 O2 C1 8.7(3) 2 .
Er1 Er1 O2 C1 160.2(3) 2_545 .
O6 Er1 O3 C15 107.9(3) 2 .
O3 Er1 O3 C15 122.0(3) 2_545 .
O1 Er1 O3 C15 33.1(3) 2_545 .
O5 Er1 O3 C15 -77.7(3) . .
O1 Er1 O3 C15 -172.7(3) . .
O4 Er1 O3 C15 -2.9(3) . .
O6 Er1 O3 C15 -57.8(3) . .
O2 Er1 O3 C15 -146.9(3) . .
Er1 Er1 O3 C15 143.3(3) 2 .
Er1 Er1 O3 C15 9.4(4) 2_545 .
O6 Er1 O3 Er1 -35.41(12) 2 2
O3 Er1 O3 Er1 -21.27(13) 2_545 2
O1 Er1 O3 Er1 -110.20(13) 2_545 2
O5 Er1 O3 Er1 138.97(13) . 2
O1 Er1 O3 Er1 43.96(12) . 2
O4 Er1 O3 Er1 -146.2(2) . 2
O6 Er1 O3 Er1 158.84(12) . 2
O2 Er1 O3 Er1 69.78(15) . 2
Er1 Er1 O3 Er1 -133.87(15) 2_545 2
O6 Er1 O4 C15 -60.9(3) 2 .
O3 Er1 O4 C15 -140.8(3) 2_545 .
O1 Er1 O4 C15 -143.2(4) 2_545 .
O5 Er1 O4 C15 97.4(3) . .
O1 Er1 O4 C15 13.2(4) . .
O6 Er1 O4 C15 147.9(3) . .
O3 Er1 O4 C15 3.1(3) . .
O2 Er1 O4 C15 74.5(4) . .
Er1 Er1 O4 C15 -18.3(3) 2 .
Er1 Er1 O4 C15 -171.8(3) 2_545 .
O6 Er1 O5 C29 175.6(3) 2 .
O3 Er1 O5 C29 -28.9(3) 2_545 .
O1 Er1 O5 C29 46.3(3) 2_545 .
O1 Er1 O5 C29 -134.4(3) . .
O4 Er1 O5 C29 109.0(3) . .
O6 Er1 O5 C29 -0.9(3) . .
O3 Er1 O5 C29 162.2(3) . .
O2 Er1 O5 C29 -84.7(3) . .
Er1 Er1 O5 C29 -169.7(3) 2 .
Er1 Er1 O5 C29 6.5(3) 2_545 .
O6 Er1 O6 C29 -176.4(3) 2 .
O3 Er1 O6 C29 156.4(3) 2_545 .
O1 Er1 O6 C29 -133.3(3) 2_545 .
O5 Er1 O6 C29 0.8(3) . .
O1 Er1 O6 C29 63.6(3) . .
O4 Er1 O6 C29 -64.7(3) . .
O3 Er1 O6 C29 -23.6(3) . .
O2 Er1 O6 C29 80.0(3) . .
Er1 Er1 O6 C29 45.0(5) 2 .
Er1 Er1 O6 C29 -167.8(3) 2_545 .
O6 Er1 O6 Er1 -8.64(8) 2 2_545
O3 Er1 O6 Er1 -35.79(12) 2_545 2_545
O1 Er1 O6 Er1 34.49(12) 2_545 2_545
O5 Er1 O6 Er1 168.63(18) . 2_545
O1 Er1 O6 Er1 -128.58(13) . 2_545
O4 Er1 O6 Er1 103.05(14) . 2_545
O3 Er1 O6 Er1 144.15(13) . 2_545
O2 Er1 O6 Er1 -112.21(14) . 2_545
Er1 Er1 O6 Er1 -147.2(3) 2 2_545
Er1 O2 C1 O1 -0.4(5) . .
Er1 O2 C1 C2 -179.9(5) . .
Er1 O1 C1 O2 -133.5(9) 2 .
Er1 O1 C1 O2 0.4(6) . .
Er1 O1 C1 C2 46.0(14) 2 .
Er1 O1 C1 C2 179.9(5) . .
O2 C1 C2 C7 -163.8(6) . .
O1 C1 C2 C7 16.7(9) . .
O2 C1 C2 C3 20.0(9) . .
O1 C1 C2 C3 -159.5(6) . .
C7 C2 C3 C4 0.3(9) . .
C1 C2 C3 C4 176.7(6) . .
C2 C3 C4 C5 0.9(10) . .
C3 C4 C5 C6 -2.3(11) . .
C3 C4 C5 N1 -177.0(6) . .
C8 N1 C5 C4 159.3(8) . .
C10 N1 C5 C4 -20.0(13) . .
C8 N1 C5 C6 -15.6(11) . .
C10 N1 C5 C6 165.1(8) . .
C4 C5 C6 C7 2.3(10) . .
N1 C5 C6 C7 177.2(6) . .
C5 C6 C7 C2 -1.0(10) . .
C3 C2 C7 C6 -0.3(10) . .
C1 C2 C7 C6 -176.5(6) . .
C10 N1 C8 N2 5.2(14) . .
C5 N1 C8 N2 -174.2(10) . .
C9 N2 C8 N1 -7.8(14) . .
C8 N1 C10 C9 0.4(7) . .
C5 N1 C10 C9 179.7(8) . .
C8 N1 C10 C11 178.4(8) . .
C5 N1 C10 C11 -2.3(15) . .
C12 C11 C10 N1 -177.7(10) . .
C12 C11 C10 C9 0.0 . .
C8 N2 C9 C10 7.8(11) . .
C8 N2 C9 C14 -176.5(7) . .
N1 C10 C9 N2 -5.8(8) . .
C11 C10 C9 N2 175.7(9) . .
N1 C10 C9 C14 178.5(6) . .
C11 C10 C9 C14 0.0 . .
N2 C9 C14 C13 -175.6(9) . .
C10 C9 C14 C13 0.0 . .
C9 C14 C13 C12 0.0 . .
C14 C13 C12 C11 0.0 . .
C10 C11 C12 C13 0.0 . .
Er1 O4 C15 O3 -5.3(5) . .
Er1 O4 C15 C16 173.9(5) . .
Er1 O3 C15 O4 107.0(6) 2 .
Er1 O3 C15 O4 5.2(5) . .
Er1 O3 C15 C16 -72.2(7) 2 .
Er1 O3 C15 C16 -174.1(5) . .
O4 C15 C16 C21 -15.8(9) . .
O3 C15 C16 C21 163.4(6) . .
O4 C15 C16 C17 170.2(6) . .
O3 C15 C16 C17 -10.6(9) . .
C21 C16 C17 C18 -2.2(10) . .
C15 C16 C17 C18 171.7(6) . .
C16 C17 C18 C19 0.9(9) . .
C17 C18 C19 C20 -0.3(10) . .
C17 C18 C19 N4 -174.7(6) . .
C22 N4 C19 C20 -157.7(7) . .
C28 N4 C19 C20 12.6(11) . .
C22 N4 C19 C18 16.8(9) . .
C28 N4 C19 C18 -172.9(7) . .
C18 C19 C20 C21 1.0(11) . .
N4 C19 C20 C21 175.2(6) . .
C17 C16 C21 C20 2.9(10) . .
C15 C16 C21 C20 -171.2(6) . .
C19 C20 C21 C16 -2.3(10) . .
C23 N3 C22 N4 -3.5(9) . .
C28 N4 C22 N3 2.7(8) . .
C19 N4 C22 N3 175.0(6) . .
C22 N3 C23 C24 177.8(8) . .
C22 N3 C23 C28 2.9(9) . .
N3 C23 C24 C25 -176.6(9) . .
C28 C23 C24 C25 -2.3(13) . .
C23 C24 C25 C26 4.8(15) . .
C24 C25 C26 C27 -6.1(17) . .
C25 C26 C27 C28 4.2(15) . .
C22 N4 C28 C23 -0.9(8) . .
C19 N4 C28 C23 -172.2(7) . .
C22 N4 C28 C27 -177.7(8) . .
C19 N4 C28 C27 11.0(13) . .
N3 C23 C28 N4 -1.1(8) . .
C24 C23 C28 N4 -176.5(7) . .
N3 C23 C28 C27 176.2(7) . .
C24 C23 C28 C27 0.7(12) . .
C26 C27 C28 N4 174.6(9) . .
C26 C27 C28 C23 -1.7(12) . .
Er1 O5 C29 O6 1.6(5) . .
Er1 O5 C29 C30 -178.5(4) . .
Er1 O6 C29 O5 -120.9(12) 2_545 .
Er1 O6 C29 O5 -1.5(5) . .
Er1 O6 C29 C30 59.2(15) 2_545 .
Er1 O6 C29 C30 178.5(4) . .
O5 C29 C30 C31 5.1(8) . .
O6 C29 C30 C31 -175.0(5) . .
O5 C29 C30 C35 -172.8(5) . .
O6 C29 C30 C35 7.1(7) . .
C35 C30 C31 C32 -0.8(8) . .
C29 C30 C31 C32 -178.6(5) . .
C30 C31 C32 C33 4.6(8) . .
C31 C32 C33 C34 -4.4(8) . .
C31 C32 C33 N6 179.4(5) . .
C36 N6 C33 C34 -27.2(8) . .
C42 N6 C33 C34 153.0(6) . .
C36 N6 C33 C32 149.0(6) . .
C42 N6 C33 C32 -30.8(9) . .
C32 C33 C34 C35 0.3(9) . .
N6 C33 C34 C35 176.4(5) . .
C33 C34 C35 C30 3.6(8) . .
C31 C30 C35 C34 -3.4(8) . .
C29 C30 C35 C34 174.5(5) . .
C37 N5 C36 N6 0.0(8) . .
C42 N6 C36 N5 0.1(7) . .
C33 N6 C36 N5 -179.7(5) . .
C36 N5 C37 C38 -179.6(7) . .
C36 N5 C37 C42 -0.1(8) . .
N5 C37 C38 C39 177.3(7) . .
C42 C37 C38 C39 -2.2(10) . .
C37 C38 C39 C40 1.9(10) . .
C38 C39 C40 C41 -2.8(10) . .
C39 C40 C41 C42 3.5(9) . .
C36 N6 C42 C37 -0.2(7) . .
C33 N6 C42 C37 179.6(6) . .
C36 N6 C42 C41 175.6(6) . .
C33 N6 C42 C41 -4.6(11) . .
N5 C37 C42 N6 0.2(7) . .
C38 C37 C42 N6 179.7(6) . .
N5 C37 C42 C41 -176.2(6) . .
C38 C37 C42 C41 3.4(10) . .
C40 C41 C42 N6 -179.1(6) . .
C40 C41 C42 C37 -3.9(9) . .
