#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:01:38 +0200 (Mon 05 de Apr de 2021) $
#$Revision: 263645 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/79/7127951.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_7127951
loop_
_publ_author_name
'Monteiro, Jorge H. S. K.'
'Hiti, Ethan A.'
'Hardy, Emily E.'
'Wilkinson, Grant R.'
'Gorden, John D.'
'Gorden, Anne E. V.'
'de Bettencourt-Dias, Ana'
_publ_section_title
;
 New up-conversion luminescence in molecular cyano-substituted
 naphthylsalophen lanthanide(iii) complexes.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2551
_journal_page_last               2554
_journal_paper_doi               10.1039/d0cc08128k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         C87H55Er2N9O8
_chemical_formula_sum            'C87 H55 Er2 N9 O8'
_chemical_formula_weight         1688.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-11-07 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                107.514(6)
_cell_angle_beta                 95.038(5)
_cell_angle_gamma                104.652(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3689(8)
_cell_length_b                   18.7929(18)
_cell_length_c                   18.9759(17)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      64.8706
_cell_measurement_theta_min      2.4795
_cell_volume                     3357.3(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection
'Bruker Instrument Service, BIS, v6.2.6 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'APEX3 v2018.1-0 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            129841
_diffrn_reflns_theta_full        65.32
_diffrn_reflns_theta_max         65.32
_diffrn_reflns_theta_min         2.48
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS DIAMOND'
_exptl_absorpt_coefficient_mu    5.078
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.118
_refine_diff_density_min         -1.499
_refine_ls_extinction_coef       0.00010(3)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         11507
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0841P)²+7.0507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                8493
_reflns_number_total             11507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08128k2.cif
_cod_data_source_block           Ethan102519b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127950--7127951.cif.
;
_cod_database_code               7127951
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H H7WA 0.224(8) 0.504(6) 0.529(5) 0.11(4) Uiso d . . D 1 . .
H H7WB 0.106(12) 0.49(3) 0.515(13) 0.9(5) Uiso d . . D 1 . .
Er Er01 0.16134(3) 0.64772(2) 0.61886(2) 0.03266(13) Uani d . . . 1 . .
C C1 -0.0602(6) 0.5834(4) 0.7130(4) 0.0419(16) Uani d . . . 1 . .
Er Er02 0.53432(3) 0.69247(2) 0.70002(2) 0.03427(13) Uani d . . . 1 . .
C C2 -0.1518(7) 0.5138(4) 0.7122(4) 0.0487(18) Uani d . . . 1 . .
H H2 -0.189164 0.472557 0.665848 0.058 Uiso calc U . R 1 . .
O O1 0.6826(4) 0.6930(3) 0.6217(2) 0.0407(10) Uani d . . . 1 . .
O O2 0.5086(5) 0.5649(3) 0.6630(2) 0.0430(11) Uani d . . . 1 . .
O O3 0.3812(4) 0.6784(2) 0.5953(2) 0.0314(9) Uani d . . . 1 . .
C C3 -0.1881(7) 0.5044(5) 0.7772(4) 0.0531(18) Uani d . . . 1 . .
H H3 -0.248781 0.45638 0.775381 0.064 Uiso calc U . R 1 . .
O O4 0.3114(4) 0.6480(2) 0.7181(2) 0.0331(9) Uani d . . . 1 . .
C C4 -0.1368(7) 0.5652(4) 0.8470(4) 0.0457(16) Uani d . . . 1 . .
O O5 0.0477(4) 0.6286(2) 0.5063(2) 0.0364(10) Uani d . . . 1 . .
C C5 -0.1694(8) 0.5533(5) 0.9154(4) 0.0533(18) Uani d . . . 1 . .
H H5 -0.226048 0.504272 0.914075 0.064 Uiso calc U . R 1 . .
O O6 -0.0180(4) 0.5857(3) 0.6506(2) 0.0421(11) Uani d . . . 1 . .
C C6 -0.1187(8) 0.6126(5) 0.9826(4) 0.055(2) Uani d . . . 1 . .
H H6 -0.141978 0.604984 1.027648 0.066 Uiso calc U . R 1 . .
O O7W 0.1654(5) 0.5190(2) 0.5527(2) 0.0382(10) Uani d . . D 1 . .
C C87 0.9163(10) 0.9210(6) 1.0430(6) 0.081(3) Uani d . . . 1 . .
N N1 0.1819(5) 0.7761(3) 0.6082(3) 0.0376(12) Uani d . . . 1 . .
N N2 0.1177(5) 0.7410(3) 0.7287(3) 0.0368(12) Uani d . . . 1 . .
N N3 0.3961(10) 1.0697(6) 0.9380(6) 0.106(3) Uani d . . . 1 . .
N N4 0.5461(5) 0.8235(3) 0.6865(3) 0.0350(12) Uani d . . . 1 . .
N N5 0.4844(5) 0.7905(3) 0.8071(3) 0.0354(12) Uani d . . . 1 . .
N N6 0.7599(8) 1.1154(4) 1.0188(4) 0.075(2) Uani d . . . 1 . .
N N7 0.7563(5) 0.7781(3) 0.7730(3) 0.0384(12) Uani d . . . 1 . .
C C7 -0.0339(8) 0.6835(5) 0.9853(4) 0.0548(19) Uani d . . . 1 . .
H H7 0.003164 0.723439 1.032445 0.066 Uiso calc U . R 1 . .
N N8 0.6072(5) 0.6609(3) 0.8100(3) 0.0431(14) Uani d . . . 1 . .
C C8 -0.0023(7) 0.6970(4) 0.9208(4) 0.0473(17) Uani d . . . 1 . .
H H8 0.055235 0.746596 0.924365 0.057 Uiso calc U . R 1 . .
N N9 0.9789(10) 0.9786(6) 1.0955(5) 0.110(3) Uani d . . . 1 . .
C C9 -0.0534(6) 0.6388(4) 0.8486(4) 0.0415(15) Uani d . . . 1 . .
C C10 -0.0184(6) 0.6482(4) 0.7802(4) 0.0396(15) Uani d . . . 1 . .
C C11 0.0541(6) 0.7232(4) 0.7804(3) 0.0417(16) Uani d . . . 1 . .
H H11 0.05673 0.765897 0.823516 0.05 Uiso calc U . R 1 . .
C C12 0.1852(6) 0.8206(4) 0.7411(4) 0.0436(16) Uani d . . . 1 . .
C C13 0.2230(7) 0.8802(4) 0.8114(4) 0.057(2) Uani d . . . 1 . .
H H13 0.201128 0.869675 0.855522 0.068 Uiso calc U . R 1 . .
C C14 0.2943(8) 0.9559(4) 0.8146(6) 0.072(3) Uani d . . . 1 . .
C C29 0.3486(11) 1.0182(6) 0.8788(6) 0.090(3) Uani d . . . 1 . .
C C28 0.0580(6) 0.6631(4) 0.4560(4) 0.0384(15) Uani d . . . 1 . .
C C27 -0.0034(8) 0.6170(4) 0.3804(4) 0.060(2) Uani d . . . 1 . .
H H27 -0.048212 0.563 0.368538 0.072 Uiso calc U . R 1 . .
C C26 0.0007(10) 0.6485(5) 0.3254(5) 0.072(3) Uani d . . . 1 . .
H H26 -0.043726 0.616246 0.275938 0.087 Uiso calc U . R 1 . .
C C25 0.0684(8) 0.7275(5) 0.3384(5) 0.058(2) Uani d . . . 1 . .
C C24 0.0741(11) 0.7587(6) 0.2793(6) 0.082(3) Uani d . . . 1 . .
H H24 0.030929 0.725775 0.229805 0.099 Uiso calc U . R 1 . .
C C23 0.1402(13) 0.8348(7) 0.2920(7) 0.099(4) Uani d . . . 1 . .
H H23 0.14198 0.855416 0.252045 0.118 Uiso calc U . R 1 . .
C C22 0.2045(14) 0.8817(6) 0.3637(7) 0.104(4) Uani d . . . 1 . .
H H22 0.250759 0.934949 0.372583 0.125 Uiso calc U . R 1 . .
C C21 0.2040(11) 0.8537(5) 0.4233(6) 0.077(3) Uani d . . . 1 . .
H H21 0.252482 0.887021 0.471695 0.093 Uiso calc U . R 1 . .
C C20 0.1311(7) 0.7751(4) 0.4120(4) 0.0511(18) Uani d . . . 1 . .
C C19 0.1222(6) 0.7419(4) 0.4729(4) 0.0401(15) Uani d . . . 1 . .
C C18 0.1666(6) 0.7944(4) 0.5471(4) 0.0439(16) Uani d . . . 1 . .
H H18 0.187593 0.848457 0.553481 0.053 Uiso calc U . R 1 . .
C C17 0.2207(6) 0.8397(4) 0.6772(4) 0.0407(16) Uani d . . . 1 . .
C C16 0.2930(7) 0.9156(4) 0.6853(5) 0.056(2) Uani d . . . 1 . .
H H16 0.317687 0.92726 0.642074 0.067 Uiso calc U . R 1 . .
C C15 0.3303(8) 0.9747(5) 0.7540(6) 0.068(3) Uani d . . . 1 . .
H H15 0.37921 1.026512 0.758579 0.082 Uiso calc U . R 1 . .
C C30 0.2899(6) 0.6364(3) 0.7827(3) 0.0306(13) Uani d . . . 1 . .
C C31 0.2138(6) 0.5622(4) 0.7810(4) 0.0345(14) Uani d . . . 1 . .
H H31 0.178364 0.521673 0.734006 0.041 Uiso calc U . R 1 . .
C C32 0.1898(6) 0.5471(4) 0.8459(4) 0.0388(14) Uani d . . . 1 . .
H H32 0.138076 0.496494 0.84308 0.047 Uiso calc U . R 1 . .
C C33 0.2410(7) 0.6059(4) 0.9169(4) 0.0425(16) Uani d . . . 1 . .
C C34 0.2161(8) 0.5900(5) 0.9840(4) 0.0507(18) Uani d . . . 1 . .
H H34 0.162706 0.53979 0.981329 0.061 Uiso calc U . R 1 . .
C C35 0.2691(8) 0.6471(5) 1.0526(4) 0.057(2) Uani d . . . 1 . .
H H35 0.253076 0.636018 1.097287 0.068 Uiso calc U . R 1 . .
C C36 0.3460(8) 0.7209(5) 1.0570(4) 0.0537(19) Uani d . . . 1 . .
H H36 0.38258 0.759926 1.104815 0.064 Uiso calc U . R 1 . .
C C37 0.3700(7) 0.7382(4) 0.9929(4) 0.0452(16) Uani d . . . 1 . .
H H37 0.423272 0.789007 0.997005 0.054 Uiso calc U . R 1 . .
C C38 0.3164(6) 0.6815(4) 0.9210(3) 0.0375(14) Uani d . . . 1 . .
C C39 0.3412(6) 0.6968(4) 0.8519(3) 0.0348(14) Uani d . . . 1 . .
C C40 0.4130(6) 0.7749(3) 0.8562(3) 0.0349(14) Uani d . . . 1 . .
H H40 0.40763 0.817215 0.897313 0.042 Uiso calc U . R 1 . .
C C41 0.5537(6) 0.8711(4) 0.8184(4) 0.0404(15) Uani d . . . 1 . .
C C42 0.5959(6) 0.9291(4) 0.8884(4) 0.0462(17) Uani d . . . 1 . .
H H42 0.573664 0.919088 0.932674 0.055 Uiso calc U . R 1 . .
C C43 0.6737(7) 1.0039(4) 0.8909(4) 0.0503(19) Uani d . . . 1 . .
C C57 0.4143(6) 0.7037(4) 0.5386(4) 0.0360(14) Uani d . . . 1 . .
C C56 0.3699(6) 0.6510(4) 0.4642(3) 0.0383(14) Uani d . . . 1 . .
H H56 0.322481 0.598027 0.455854 0.046 Uiso calc U . R 1 . .
C C55 0.3932(7) 0.6744(4) 0.4051(4) 0.0441(16) Uani d . . . 1 . .
H H55 0.363432 0.637161 0.355909 0.053 Uiso calc U . R 1 . .
C C54 0.4604(7) 0.7523(4) 0.4136(4) 0.0508(18) Uani d . . . 1 . .
C C53 0.4842(9) 0.7759(5) 0.3503(5) 0.072(3) Uani d . . . 1 . .
H H53 0.451491 0.739265 0.301065 0.087 Uiso calc U . R 1 . .
C C52 0.5542(11) 0.8514(6) 0.3604(5) 0.085(3) Uani d . . . 1 . .
H H52 0.569559 0.866875 0.317801 0.103 Uiso calc U . R 1 . .
C C51 0.6027(10) 0.9053(5) 0.4314(5) 0.078(3) Uani d . . . 1 . .
H H51 0.650014 0.95769 0.437141 0.094 Uiso calc U . R 1 . .
C C50 0.5836(8) 0.8846(5) 0.4938(5) 0.062(2) Uani d . . . 1 . .
H H50 0.620454 0.922325 0.542239 0.075 Uiso calc U . R 1 . .
C C49 0.5090(7) 0.8070(4) 0.4870(4) 0.0457(16) Uani d . . . 1 . .
C C48 0.4852(6) 0.7812(4) 0.5501(4) 0.0364(14) Uani d . . . 1 . .
C C47 0.5278(6) 0.8381(4) 0.6254(4) 0.0426(16) Uani d . . . 1 . .
H H47 0.543637 0.891443 0.629617 0.051 Uiso calc U . R 1 . .
C C46 0.5884(6) 0.8871(4) 0.7540(4) 0.0378(14) Uani d . . . 1 . .
C C45 0.6683(7) 0.9612(4) 0.7611(4) 0.0494(18) Uani d . . . 1 . .
H H45 0.694745 0.971095 0.71743 0.059 Uiso calc U . R 1 . .
C C44 0.7102(7) 1.0203(4) 0.8286(4) 0.0505(18) Uani d . . . 1 . .
H H44 0.762796 1.071066 0.832185 0.061 Uiso calc U . R 1 . .
C C58 0.7189(8) 1.0653(5) 0.9615(5) 0.058(2) Uani d . . . 1 . .
C C59 0.7657(6) 0.7516(4) 0.6125(4) 0.0384(15) Uani d . . . 1 . .
C C60 0.7872(6) 0.7473(4) 0.5378(4) 0.0451(17) Uani d . . . 1 . .
H H60 0.746354 0.699527 0.497758 0.054 Uiso calc U . R 1 . .
C C61 0.8639(7) 0.8090(4) 0.5223(4) 0.0479(17) Uani d . . . 1 . .
H H61 0.872601 0.804084 0.471789 0.057 Uiso calc U . R 1 . .
C C62 0.9317(6) 0.8813(4) 0.5809(4) 0.0461(17) Uani d . . . 1 . .
C C63 1.0060(7) 0.9459(4) 0.5646(5) 0.057(2) Uani d . . . 1 . .
H H63 1.014645 0.941255 0.514093 0.068 Uiso calc U . R 1 . .
C C64 1.0665(8) 1.0159(4) 0.6208(5) 0.059(2) Uani d . . . 1 . .
H H64 1.116019 1.059553 0.609112 0.071 Uiso calc U . R 1 . .
C C65 1.0553(8) 1.0228(5) 0.6940(5) 0.061(2) Uani d . . . 1 . .
H H65 1.096061 1.071822 0.732419 0.074 Uiso calc U . R 1 . .
C C66 0.9854(7) 0.9595(4) 0.7133(4) 0.0495(18) Uani d . . . 1 . .
H H66 0.980426 0.965116 0.764346 0.059 Uiso calc U . R 1 . .
C C67 0.9219(6) 0.8867(4) 0.6560(4) 0.0451(16) Uani d . . . 1 . .
C C68 0.8424(6) 0.8198(4) 0.6719(4) 0.0402(15) Uani d . . . 1 . .
C C69 0.8450(6) 0.8227(4) 0.7485(4) 0.0432(16) Uani d . . . 1 . .
H H69 0.918516 0.860923 0.784688 0.052 Uiso calc U . R 1 . .
C C70 0.7722(7) 0.7866(4) 0.8513(4) 0.0472(18) Uani d . . . 1 . .
C C71 0.8545(8) 0.8534(5) 0.9078(4) 0.060(2) Uani d . . . 1 . .
H H71 0.913353 0.89462 0.896589 0.073 Uiso calc U . R 1 . .
C C72 0.8465(9) 0.8569(6) 0.9835(4) 0.070(3) Uani d . . . 1 . .
C C73 0.7600(10) 0.7986(6) 1.0013(5) 0.072(3) Uani d . . . 1 . .
H H73 0.754729 0.803391 1.052176 0.086 Uiso calc U . R 1 . .
C C74 0.6825(9) 0.7341(5) 0.9445(4) 0.059(2) Uani d . . . 1 . .
H H74 0.622796 0.693455 0.956217 0.071 Uiso calc U . R 1 . .
C C75 0.6885(7) 0.7261(5) 0.8698(4) 0.0507(19) Uani d . . . 1 . .
C C76 0.5747(7) 0.5939(4) 0.8206(4) 0.0454(17) Uani d . . . 1 . .
H H76 0.610781 0.593108 0.868092 0.054 Uiso calc U . R 1 . .
C C77 0.4904(7) 0.5211(4) 0.7682(4) 0.0415(15) Uani d . . . 1 . .
C C78 0.4389(7) 0.4558(5) 0.7952(4) 0.0491(18) Uani d . . . 1 . .
C C79 0.4555(8) 0.4634(6) 0.8719(4) 0.061(2) Uani d . . . 1 . .
H H79 0.502596 0.512503 0.908698 0.074 Uiso calc U . R 1 . .
C C80 0.4034(9) 0.3996(7) 0.8939(5) 0.074(3) Uani d . . . 1 . .
H H80 0.417707 0.405401 0.945736 0.088 Uiso calc U . R 1 . .
C C81 0.3317(11) 0.3281(6) 0.8427(6) 0.081(3) Uani d . . . 1 . .
H H81 0.297213 0.284616 0.858411 0.097 Uiso calc U . R 1 . .
C C82 0.3113(11) 0.3213(6) 0.7693(6) 0.080(3) Uani d . . . 1 . .
H H82 0.259024 0.272505 0.733702 0.096 Uiso calc U . R 1 . .
C C83 0.3646(9) 0.3836(5) 0.7439(4) 0.057(2) Uani d . . . 1 . .
C C84 0.3423(10) 0.3754(5) 0.6666(5) 0.066(2) Uani d . . . 1 . .
H H84 0.292118 0.325956 0.631282 0.08 Uiso calc U . R 1 . .
C C85 0.3897(8) 0.4354(4) 0.6412(4) 0.0527(19) Uani d . . . 1 . .
H H85 0.37196 0.42684 0.588855 0.063 Uiso calc U . R 1 . .
C C86 0.4652(7) 0.5109(4) 0.6909(4) 0.0410(15) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 Er01 O5 . . 91.93(16) ?
O6 Er01 O3 . . 158.68(16) ?
O5 Er01 O3 . . 99.48(15) ?
O6 Er01 O4 . . 94.78(15) ?
O5 Er01 O4 . . 165.07(15) ?
O3 Er01 O4 . . 70.22(14) ?
O6 Er01 O7W . . 82.77(17) ?
O5 Er01 O7W . . 79.44(15) ?
O3 Er01 O7W . . 81.71(15) ?
O4 Er01 O7W . . 88.18(14) ?
O6 Er01 N1 . . 120.50(17) ?
O5 Er01 N1 . . 72.85(16) ?
O3 Er01 N1 . . 80.29(15) ?
O4 Er01 N1 . . 114.51(16) ?
O7W Er01 N1 . . 143.73(17) ?
O6 Er01 N2 . . 73.33(17) ?
O5 Er01 N2 . . 118.29(16) ?
O3 Er01 N2 . . 115.62(15) ?
O4 Er01 N2 . . 76.48(15) ?
O7W Er01 N2 . . 150.14(17) ?
N1 Er01 N2 . . 65.88(18) ?
O6 Er01 Er02 . . 129.62(12) ?
O5 Er01 Er02 . . 134.45(11) ?
O3 Er01 Er02 . . 35.14(10) ?
O4 Er01 Er02 . . 35.41(10) ?
O7W Er01 Er02 . . 87.40(11) ?
N1 Er01 Er02 . . 95.48(12) ?
N2 Er01 Er02 . . 94.12(12) ?
O6 C1 C2 . . 118.2(6) ?
O6 C1 C10 . . 122.6(6) ?
C2 C1 C10 . . 119.3(6) ?
O2 Er02 O1 . . 83.83(16) ?
O2 Er02 O3 . . 91.76(15) ?
O1 Er02 O3 . . 83.73(15) ?
O2 Er02 O4 . . 80.54(15) ?
O1 Er02 O4 . . 148.63(14) ?
O3 Er02 O4 . . 69.81(14) ?
O2 Er02 N8 . . 72.37(18) ?
O1 Er02 N8 . . 113.51(17) ?
O3 Er02 N8 . . 154.29(18) ?
O4 Er02 N8 . . 87.34(16) ?
O2 Er02 N7 . . 116.40(17) ?
O1 Er02 N7 . . 72.01(16) ?
O3 Er02 N7 . . 139.53(17) ?
O4 Er02 N7 . . 139.36(15) ?
N8 Er02 N7 . . 66.1(2) ?
O2 Er02 N5 . . 136.66(17) ?
O1 Er02 N5 . . 136.57(16) ?
O3 Er02 N5 . . 105.36(15) ?
O4 Er02 N5 . . 69.23(15) ?
N8 Er02 N5 . . 75.82(17) ?
N7 Er02 N5 . . 74.58(16) ?
O2 Er02 N4 . . 157.24(17) ?
O1 Er02 N4 . . 81.92(16) ?
O3 Er02 N4 . . 69.14(15) ?
O4 Er02 N4 . . 103.06(15) ?
N8 Er02 N4 . . 129.84(18) ?
N7 Er02 N4 . . 75.63(17) ?
N5 Er02 N4 . . 63.35(17) ?
O2 Er02 Er01 . . 88.88(12) ?
O1 Er02 Er01 . . 117.98(11) ?
O3 Er02 Er01 . . 34.92(10) ?
O4 Er02 Er01 . . 35.22(10) ?
N8 Er02 Er01 . . 122.36(14) ?
N7 Er02 Er01 . . 154.32(12) ?
N5 Er02 Er01 . . 83.94(11) ?
N4 Er02 Er01 . . 82.30(11) ?
C3 C2 C1 . . 121.0(7) ?
C3 C2 H2 . . 119.5 ?
C1 C2 H2 . . 119.5 ?
C59 O1 Er02 . . 128.8(4) ?
C86 O2 Er02 . . 134.3(4) ?
C57 O3 Er01 . . 123.0(3) ?
C57 O3 Er02 . . 124.9(3) ?
Er01 O3 Er02 . . 109.94(16) ?
C2 C3 C4 . . 121.0(7) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C30 O4 Er01 . . 130.8(3) ?
C30 O4 Er02 . . 119.2(3) ?
Er01 O4 Er02 . . 109.38(16) ?
C3 C4 C9 . . 119.1(6) ?
C3 C4 C5 . . 120.5(7) ?
C9 C4 C5 . . 120.3(6) ?
C28 O5 Er01 . . 136.9(4) ?
C6 C5 C4 . . 119.9(8) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C1 O6 Er01 . . 136.9(4) ?
C5 C6 C7 . . 120.5(7) ?
C5 C6 H6 . . 119.8 ?
C7 C6 H6 . . 119.8 ?
Er01 O7W H7WA . . 130.(8) ?
Er01 O7W H7WB . . 120.(10) ?
H7WA O7W H7WB . . 88.(3) ?
N9 C87 C72 . . 179.3(13) ?
C18 N1 C17 . . 115.9(6) ?
C18 N1 Er01 . . 128.5(4) ?
C17 N1 Er01 . . 115.6(4) ?
C11 N2 C12 . . 118.5(5) ?
C11 N2 Er01 . . 125.7(4) ?
C12 N2 Er01 . . 115.2(4) ?
C47 N4 C46 . . 117.7(6) ?
C47 N4 Er02 . . 127.2(4) ?
C46 N4 Er02 . . 114.9(4) ?
C40 N5 C41 . . 118.5(5) ?
C40 N5 Er02 . . 125.6(4) ?
C41 N5 Er02 . . 115.6(4) ?
C69 N7 C70 . . 120.4(6) ?
C69 N7 Er02 . . 124.8(4) ?
C70 N7 Er02 . . 113.9(4) ?
C8 C7 C6 . . 121.0(7) ?
C8 C7 H7 . . 119.5 ?
C6 C7 H7 . . 119.5 ?
C76 N8 C75 . . 117.8(6) ?
C76 N8 Er02 . . 128.5(5) ?
C75 N8 Er02 . . 113.6(5) ?
C7 C8 C9 . . 121.9(7) ?
C7 C8 H8 . . 119.0 ?
C9 C8 H8 . . 119.0 ?
C4 C9 C8 . . 116.4(6) ?
C4 C9 C10 . . 119.1(6) ?
C8 C9 C10 . . 124.3(7) ?
C1 C10 C11 . . 121.0(6) ?
C1 C10 C9 . . 119.7(6) ?
C11 C10 C9 . . 119.2(6) ?
N2 C11 C10 . . 128.1(6) ?
N2 C11 H11 . . 116.0 ?
C10 C11 H11 . . 116.0 ?
C13 C12 C17 . . 118.5(7) ?
C13 C12 N2 . . 125.2(7) ?
C17 C12 N2 . . 116.3(6) ?
C12 C13 C14 . . 118.2(9) ?
C12 C13 H13 . . 120.9 ?
C14 C13 H13 . . 120.9 ?
C15 C14 C29 . . 110.4(10) ?
C15 C14 C13 . . 123.9(8) ?
C29 C14 C13 . . 125.3(11) ?
N3 C29 C14 . . 175.6(14) ?
O5 C28 C19 . . 123.4(6) ?
O5 C28 C27 . . 117.6(6) ?
C19 C28 C27 . . 119.0(6) ?
C26 C27 C28 . . 121.2(7) ?
C26 C27 H27 . . 119.4 ?
C28 C27 H27 . . 119.4 ?
C27 C26 C25 . . 122.5(8) ?
C27 C26 H26 . . 118.7 ?
C25 C26 H26 . . 118.7 ?
C20 C25 C26 . . 118.3(7) ?
C20 C25 C24 . . 120.3(8) ?
C26 C25 C24 . . 121.4(8) ?
C23 C24 C25 . . 121.2(9) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C24 C23 C22 . . 119.0(9) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C23 C22 C21 . . 122.1(10) ?
C23 C22 H22 . . 119.0 ?
C21 C22 H22 . . 119.0 ?
C22 C21 C20 . . 120.0(9) ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C25 C20 C21 . . 117.3(7) ?
C25 C20 C19 . . 119.5(6) ?
C21 C20 C19 . . 123.1(7) ?
C28 C19 C18 . . 123.0(6) ?
C28 C19 C20 . . 119.3(6) ?
C18 C19 C20 . . 117.3(6) ?
N1 C18 C19 . . 126.5(6) ?
N1 C18 H18 . . 116.8 ?
C19 C18 H18 . . 116.8 ?
C16 C17 C12 . . 119.8(7) ?
C16 C17 N1 . . 124.8(7) ?
C12 C17 N1 . . 115.4(6) ?
C15 C16 C17 . . 122.3(9) ?
C15 C16 H16 . . 118.9 ?
C17 C16 H16 . . 118.9 ?
C14 C15 C16 . . 117.3(8) ?
C14 C15 H15 . . 121.3 ?
C16 C15 H15 . . 121.3 ?
O4 C30 C39 . . 121.3(6) ?
O4 C30 C31 . . 119.1(5) ?
C39 C30 C31 . . 119.7(6) ?
C32 C31 C30 . . 121.3(6) ?
C32 C31 H31 . . 119.3 ?
C30 C31 H31 . . 119.3 ?
C31 C32 C33 . . 121.0(6) ?
C31 C32 H32 . . 119.5 ?
C33 C32 H32 . . 119.5 ?
C38 C33 C32 . . 119.4(6) ?
C38 C33 C34 . . 119.8(6) ?
C32 C33 C34 . . 120.8(7) ?
C35 C34 C33 . . 120.2(7) ?
C35 C34 H34 . . 119.9 ?
C33 C34 H34 . . 119.9 ?
C34 C35 C36 . . 120.3(7) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C37 C36 C35 . . 120.8(7) ?
C37 C36 H36 . . 119.6 ?
C35 C36 H36 . . 119.6 ?
C36 C37 C38 . . 120.9(7) ?
C36 C37 H37 . . 119.6 ?
C38 C37 H37 . . 119.6 ?
C33 C38 C37 . . 118.1(6) ?
C33 C38 C39 . . 119.1(6) ?
C37 C38 C39 . . 122.7(6) ?
C30 C39 C40 . . 121.6(6) ?
C30 C39 C38 . . 119.5(6) ?
C40 C39 C38 . . 118.9(5) ?
N5 C40 C39 . . 123.7(6) ?
N5 C40 H40 . . 118.1 ?
C39 C40 H40 . . 118.1 ?
C42 C41 C46 . . 120.5(6) ?
C42 C41 N5 . . 123.8(7) ?
C46 C41 N5 . . 115.4(5) ?
C41 C42 C43 . . 117.1(7) ?
C41 C42 H42 . . 121.5 ?
C43 C42 H42 . . 121.5 ?
C44 C43 C42 . . 123.2(7) ?
C44 C43 C58 . . 117.7(7) ?
C42 C43 C58 . . 119.0(8) ?
O3 C57 C48 . . 122.3(6) ?
O3 C57 C56 . . 118.9(6) ?
C48 C57 C56 . . 118.8(6) ?
C55 C56 C57 . . 121.3(6) ?
C55 C56 H56 . . 119.3 ?
C57 C56 H56 . . 119.3 ?
C56 C55 C54 . . 122.1(6) ?
C56 C55 H55 . . 119.0 ?
C54 C55 H55 . . 119.0 ?
C55 C54 C49 . . 118.8(6) ?
C55 C54 C53 . . 121.2(7) ?
C49 C54 C53 . . 119.9(7) ?
C52 C53 C54 . . 120.0(8) ?
C52 C53 H53 . . 120.0 ?
C54 C53 H53 . . 120.0 ?
C53 C52 C51 . . 120.8(9) ?
C53 C52 H52 . . 119.6 ?
C51 C52 H52 . . 119.6 ?
C50 C51 C52 . . 121.0(8) ?
C50 C51 H51 . . 119.5 ?
C52 C51 H51 . . 119.5 ?
C51 C50 C49 . . 120.8(8) ?
C51 C50 H50 . . 119.6 ?
C49 C50 H50 . . 119.6 ?
C54 C49 C50 . . 117.4(7) ?
C54 C49 C48 . . 118.7(6) ?
C50 C49 C48 . . 123.8(7) ?
C57 C48 C49 . . 120.2(6) ?
C57 C48 C47 . . 120.8(6) ?
C49 C48 C47 . . 118.9(6) ?
N4 C47 C48 . . 126.3(6) ?
N4 C47 H47 . . 116.9 ?
C48 C47 H47 . . 116.9 ?
C45 C46 C41 . . 119.2(6) ?
C45 C46 N4 . . 124.7(6) ?
C41 C46 N4 . . 116.0(6) ?
C44 C45 C46 . . 122.3(7) ?
C44 C45 H45 . . 118.8 ?
C46 C45 H45 . . 118.8 ?
C45 C44 C43 . . 117.7(7) ?
C45 C44 H44 . . 121.2 ?
C43 C44 H44 . . 121.2 ?
N6 C58 C43 . . 177.9(9) ?
O1 C59 C68 . . 124.2(6) ?
O1 C59 C60 . . 118.6(6) ?
C68 C59 C60 . . 117.2(6) ?
C61 C60 C59 . . 122.3(6) ?
C61 C60 H60 . . 118.8 ?
C59 C60 H60 . . 118.8 ?
C60 C61 C62 . . 121.0(7) ?
C60 C61 H61 . . 119.5 ?
C62 C61 H61 . . 119.5 ?
C63 C62 C67 . . 120.2(7) ?
C63 C62 C61 . . 121.0(7) ?
C67 C62 C61 . . 118.8(7) ?
C64 C63 C62 . . 120.6(8) ?
C64 C63 H63 . . 119.7 ?
C62 C63 H63 . . 119.7 ?
C63 C64 C65 . . 119.9(8) ?
C63 C64 H64 . . 120.0 ?
C65 C64 H64 . . 120.0 ?
C64 C65 C66 . . 121.5(7) ?
C64 C65 H65 . . 119.3 ?
C66 C65 H65 . . 119.3 ?
C65 C66 C67 . . 119.4(7) ?
C65 C66 H66 . . 120.3 ?
C67 C66 H66 . . 120.3 ?
C62 C67 C66 . . 118.2(7) ?
C62 C67 C68 . . 119.6(6) ?
C66 C67 C68 . . 122.1(7) ?
C59 C68 C69 . . 120.3(6) ?
C59 C68 C67 . . 120.4(6) ?
C69 C68 C67 . . 119.3(6) ?
N7 C69 C68 . . 126.2(6) ?
N7 C69 H69 . . 116.9 ?
C68 C69 H69 . . 116.9 ?
C71 C70 C75 . . 120.1(7) ?
C71 C70 N7 . . 123.7(8) ?
C75 C70 N7 . . 115.9(6) ?
C70 C71 C72 . . 116.9(9) ?
C70 C71 H71 . . 121.5 ?
C72 C71 H71 . . 121.5 ?
C87 C72 C73 . . 115.2(9) ?
C87 C72 C71 . . 122.0(11) ?
C73 C72 C71 . . 122.7(7) ?
C74 C73 C72 . . 118.5(8) ?
C74 C73 H73 . . 120.7 ?
C72 C73 H73 . . 120.7 ?
C73 C74 C75 . . 121.6(9) ?
C73 C74 H74 . . 119.2 ?
C75 C74 H74 . . 119.2 ?
C74 C75 C70 . . 120.1(7) ?
C74 C75 N8 . . 122.7(8) ?
C70 C75 N8 . . 117.1(6) ?
N8 C76 C77 . . 126.7(6) ?
N8 C76 H76 . . 116.6 ?
C77 C76 H76 . . 116.6 ?
C86 C77 C76 . . 120.4(6) ?
C86 C77 C78 . . 120.5(6) ?
C76 C77 C78 . . 118.9(6) ?
C83 C78 C79 . . 117.6(7) ?
C83 C78 C77 . . 119.2(6) ?
C79 C78 C77 . . 123.1(7) ?
C80 C79 C78 . . 120.3(9) ?
C80 C79 H79 . . 119.8 ?
C78 C79 H79 . . 119.8 ?
C81 C80 C79 . . 121.6(8) ?
C81 C80 H80 . . 119.2 ?
C79 C80 H80 . . 119.2 ?
C82 C81 C80 . . 118.2(9) ?
C82 C81 H81 . . 120.9 ?
C80 C81 H81 . . 120.9 ?
C81 C82 C83 . . 122.4(10) ?
C81 C82 H82 . . 118.8 ?
C83 C82 H82 . . 118.8 ?
C78 C83 C82 . . 119.7(8) ?
C78 C83 C84 . . 118.6(7) ?
C82 C83 C84 . . 121.7(8) ?
C85 C84 C83 . . 122.5(8) ?
C85 C84 H84 . . 118.7 ?
C83 C84 H84 . . 118.7 ?
C84 C85 C86 . . 121.6(7) ?
C84 C85 H85 . . 119.2 ?
C86 C85 H85 . . 119.2 ?
O2 C86 C77 . . 124.1(6) ?
O2 C86 C85 . . 118.4(6) ?
C77 C86 C85 . . 117.5(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er01 O6 . 2.167(4) ?
Er01 O5 . 2.228(4) ?
Er01 O3 . 2.324(4) ?
Er01 O4 . 2.333(4) ?
Er01 O7W . 2.379(4) ?
Er01 N1 . 2.439(5) ?
Er01 N2 . 2.447(5) ?
Er01 Er02 . 3.8164(6) ?
C1 O6 . 1.307(8) ?
C1 C2 . 1.404(10) ?
C1 C10 . 1.415(9) ?
Er02 O2 . 2.223(4) ?
Er02 O1 . 2.231(4) ?
Er02 O3 . 2.337(4) ?
Er02 O4 . 2.344(4) ?
Er02 N8 . 2.444(6) ?
Er02 N7 . 2.456(5) ?
Er02 N5 . 2.491(5) ?
Er02 N4 . 2.525(5) ?
C2 C3 . 1.368(10) ?
C2 H2 . 0.95 ?
O1 C59 . 1.283(8) ?
O2 C86 . 1.284(8) ?
O3 C57 . 1.338(7) ?
C3 C4 . 1.415(10) ?
C3 H3 . 0.95 ?
O4 C30 . 1.336(7) ?
C4 C9 . 1.424(10) ?
C4 C5 . 1.437(10) ?
O5 C28 . 1.302(8) ?
C5 C6 . 1.369(10) ?
C5 H5 . 0.95 ?
C6 C7 . 1.382(11) ?
C6 H6 . 0.95 ?
O7W H7WA . 0.85(2) ?
O7W H7WB . 0.84(2) ?
C87 N9 . 1.211(12) ?
C87 C72 . 1.360(12) ?
N1 C18 . 1.313(9) ?
N1 C17 . 1.423(8) ?
N2 C11 . 1.308(8) ?
N2 C12 . 1.419(8) ?
N3 C29 . 1.205(12) ?
N4 C47 . 1.280(8) ?
N4 C46 . 1.406(8) ?
N5 C40 . 1.296(8) ?
N5 C41 . 1.443(8) ?
N6 C58 . 1.162(10) ?
N7 C69 . 1.298(9) ?
N7 C70 . 1.436(9) ?
C7 C8 . 1.373(10) ?
C7 H7 . 0.95 ?
N8 C76 . 1.300(9) ?
N8 C75 . 1.405(9) ?
C8 C9 . 1.425(9) ?
C8 H8 . 0.95 ?
C9 C10 . 1.425(9) ?
C10 C11 . 1.420(10) ?
C11 H11 . 0.95 ?
C12 C13 . 1.405(9) ?
C12 C17 . 1.417(10) ?
C13 C14 . 1.408(12) ?
C13 H13 . 0.95 ?
C14 C15 . 1.358(14) ?
C14 C29 . 1.362(12) ?
C28 C19 . 1.385(9) ?
C28 C27 . 1.424(10) ?
C27 C26 . 1.344(10) ?
C27 H27 . 0.95 ?
C26 C25 . 1.406(11) ?
C26 H26 . 0.95 ?
C25 C20 . 1.403(11) ?
C25 C24 . 1.412(11) ?
C24 C23 . 1.357(13) ?
C24 H24 . 0.95 ?
C23 C22 . 1.376(15) ?
C23 H23 . 0.95 ?
C22 C21 . 1.382(13) ?
C22 H22 . 0.95 ?
C21 C20 . 1.419(11) ?
C21 H21 . 0.95 ?
C20 C19 . 1.468(10) ?
C19 C18 . 1.410(9) ?
C18 H18 . 0.95 ?
C17 C16 . 1.389(9) ?
C16 C15 . 1.380(12) ?
C16 H16 . 0.95 ?
C15 H15 . 0.95 ?
C30 C39 . 1.402(8) ?
C30 C31 . 1.408(8) ?
C31 C32 . 1.374(9) ?
C31 H31 . 0.95 ?
C32 C33 . 1.414(9) ?
C32 H32 . 0.95 ?
C33 C38 . 1.413(10) ?
C33 C34 . 1.422(9) ?
C34 C35 . 1.372(10) ?
C34 H34 . 0.95 ?
C35 C36 . 1.388(11) ?
C35 H35 . 0.95 ?
C36 C37 . 1.379(10) ?
C36 H36 . 0.95 ?
C37 C38 . 1.413(9) ?
C37 H37 . 0.95 ?
C38 C39 . 1.456(9) ?
C39 C40 . 1.441(9) ?
C40 H40 . 0.95 ?
C41 C42 . 1.389(9) ?
C41 C46 . 1.398(9) ?
C42 C43 . 1.417(10) ?
C42 H42 . 0.95 ?
C43 C44 . 1.369(11) ?
C43 C58 . 1.425(10) ?
C57 C48 . 1.396(9) ?
C57 C56 . 1.414(9) ?
C56 C55 . 1.342(9) ?
C56 H56 . 0.95 ?
C55 C54 . 1.405(10) ?
C55 H55 . 0.95 ?
C54 C49 . 1.415(10) ?
C54 C53 . 1.420(10) ?
C53 C52 . 1.367(12) ?
C53 H53 . 0.95 ?
C52 C51 . 1.378(13) ?
C52 H52 . 0.95 ?
C51 C50 . 1.368(11) ?
C51 H51 . 0.95 ?
C50 C49 . 1.429(10) ?
C50 H50 . 0.95 ?
C49 C48 . 1.440(9) ?
C48 C47 . 1.453(9) ?
C47 H47 . 0.95 ?
C46 C45 . 1.389(9) ?
C45 C44 . 1.366(10) ?
C45 H45 . 0.95 ?
C44 H44 . 0.95 ?
C59 C68 . 1.416(9) ?
C59 C60 . 1.436(9) ?
C60 C61 . 1.357(10) ?
C60 H60 . 0.95 ?
C61 C62 . 1.431(10) ?
C61 H61 . 0.95 ?
C62 C63 . 1.400(10) ?
C62 C67 . 1.412(10) ?
C63 C64 . 1.372(11) ?
C63 H63 . 0.95 ?
C64 C65 . 1.374(11) ?
C64 H64 . 0.95 ?
C65 C66 . 1.395(11) ?
C65 H65 . 0.95 ?
C66 C67 . 1.418(9) ?
C66 H66 . 0.95 ?
C67 C68 . 1.449(10) ?
C68 C69 . 1.436(10) ?
C69 H69 . 0.95 ?
C70 C71 . 1.393(10) ?
C70 C75 . 1.401(11) ?
C71 C72 . 1.427(12) ?
C71 H71 . 0.95 ?
C72 C73 . 1.378(13) ?
C73 C74 . 1.358(12) ?
C73 H73 . 0.95 ?
C74 C75 . 1.389(10) ?
C74 H74 . 0.95 ?
C76 C77 . 1.431(10) ?
C76 H76 . 0.95 ?
C77 C86 . 1.412(9) ?
C77 C78 . 1.467(10) ?
C78 C83 . 1.388(11) ?
C78 C79 . 1.410(10) ?
C79 C80 . 1.384(12) ?
C79 H79 . 0.95 ?
C80 C81 . 1.372(13) ?
C80 H80 . 0.95 ?
C81 C82 . 1.351(12) ?
C81 H81 . 0.95 ?
C82 C83 . 1.404(11) ?
C82 H82 . 0.95 ?
C83 C84 . 1.420(11) ?
C84 C85 . 1.354(11) ?
C84 H84 . 0.95 ?
C85 C86 . 1.421(10) ?
C85 H85 . 0.95 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7W H7WB O5 2_566 0.84(2) 2.3(5) 2.904(6) 130.(50) ?
C13 H13 N6 2_677 0.95 2.3 3.186(12) 154.6 ?
C27 H27 O7W 2_566 0.95 2.62 3.336(8) 132.8 ?
C42 H42 N3 2_677 0.95 2.38 3.281(13) 157.3 ?
C71 H71 N9 2_777 0.95 2.31 3.215(14) 158.2 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O6 C1 C2 C3 . . . . 172.6(7) ?
C10 C1 C2 C3 . . . . -8.2(10) ?
C1 C2 C3 C4 . . . . 1.4(11) ?
C2 C3 C4 C9 . . . . 4.3(11) ?
C2 C3 C4 C5 . . . . -176.4(7) ?
C3 C4 C5 C6 . . . . 179.9(7) ?
C9 C4 C5 C6 . . . . -0.8(10) ?
C2 C1 O6 Er01 . . . . -151.9(5) ?
C10 C1 O6 Er01 . . . . 28.9(10) ?
C4 C5 C6 C7 . . . . -1.4(11) ?
C5 C6 C7 C8 . . . . 2.3(11) ?
C6 C7 C8 C9 . . . . -0.9(11) ?
C3 C4 C9 C8 . . . . -178.6(6) ?
C5 C4 C9 C8 . . . . 2.1(9) ?
C3 C4 C9 C10 . . . . -3.1(9) ?
C5 C4 C9 C10 . . . . 177.6(6) ?
C7 C8 C9 C4 . . . . -1.3(10) ?
C7 C8 C9 C10 . . . . -176.5(6) ?
O6 C1 C10 C11 . . . . 10.6(9) ?
C2 C1 C10 C11 . . . . -168.6(6) ?
O6 C1 C10 C9 . . . . -171.6(6) ?
C2 C1 C10 C9 . . . . 9.2(9) ?
C4 C9 C10 C1 . . . . -3.6(9) ?
C8 C9 C10 C1 . . . . 171.5(6) ?
C4 C9 C10 C11 . . . . 174.2(6) ?
C8 C9 C10 C11 . . . . -10.6(9) ?
C12 N2 C11 C10 . . . . -179.4(6) ?
Er01 N2 C11 C10 . . . . -9.1(9) ?
C1 C10 C11 N2 . . . . -16.9(10) ?
C9 C10 C11 N2 . . . . 165.3(6) ?
C11 N2 C12 C13 . . . . 19.0(9) ?
Er01 N2 C12 C13 . . . . -152.3(5) ?
C11 N2 C12 C17 . . . . -163.6(6) ?
Er01 N2 C12 C17 . . . . 25.2(7) ?
C17 C12 C13 C14 . . . . 0.1(9) ?
N2 C12 C13 C14 . . . . 177.5(6) ?
C12 C13 C14 C15 . . . . -0.9(11) ?
C12 C13 C14 C29 . . . . -173.7(8) ?
Er01 O5 C28 C19 . . . . -25.5(10) ?
Er01 O5 C28 C27 . . . . 156.2(5) ?
O5 C28 C27 C26 . . . . 178.9(8) ?
C19 C28 C27 C26 . . . . 0.5(12) ?
C28 C27 C26 C25 . . . . 1.8(15) ?
C27 C26 C25 C20 . . . . -1.5(14) ?
C27 C26 C25 C24 . . . . 178.4(10) ?
C20 C25 C24 C23 . . . . 0.3(16) ?
C26 C25 C24 C23 . . . . -179.6(11) ?
C25 C24 C23 C22 . . . . 1.2(18) ?
C24 C23 C22 C21 . . . . 0.(2) ?
C23 C22 C21 C20 . . . . -2.5(19) ?
C26 C25 C20 C21 . . . . 177.2(9) ?
C24 C25 C20 C21 . . . . -2.7(13) ?
C26 C25 C20 C19 . . . . -1.1(12) ?
C24 C25 C20 C19 . . . . 179.0(8) ?
C22 C21 C20 C25 . . . . 3.8(14) ?
C22 C21 C20 C19 . . . . -178.0(9) ?
O5 C28 C19 C18 . . . . -8.7(10) ?
C27 C28 C19 C18 . . . . 169.6(7) ?
O5 C28 C19 C20 . . . . 178.7(6) ?
C27 C28 C19 C20 . . . . -3.0(10) ?
C25 C20 C19 C28 . . . . 3.3(10) ?
C21 C20 C19 C28 . . . . -174.9(8) ?
C25 C20 C19 C18 . . . . -169.7(7) ?
C21 C20 C19 C18 . . . . 12.2(11) ?
C17 N1 C18 C19 . . . . -176.5(6) ?
Er01 N1 C18 C19 . . . . 6.2(10) ?
C28 C19 C18 N1 . . . . 15.9(11) ?
C20 C19 C18 N1 . . . . -171.4(6) ?
C13 C12 C17 C16 . . . . 0.9(9) ?
N2 C12 C17 C16 . . . . -176.7(6) ?
C13 C12 C17 N1 . . . . 178.6(5) ?
N2 C12 C17 N1 . . . . 0.9(8) ?
C18 N1 C17 C16 . . . . -27.0(9) ?
Er01 N1 C17 C16 . . . . 150.7(5) ?
C18 N1 C17 C12 . . . . 155.5(6) ?
Er01 N1 C17 C12 . . . . -26.8(6) ?
C12 C17 C16 C15 . . . . -1.2(10) ?
N1 C17 C16 C15 . . . . -178.7(6) ?
C29 C14 C15 C16 . . . . 174.4(7) ?
C13 C14 C15 C16 . . . . 0.6(12) ?
C17 C16 C15 C14 . . . . 0.5(11) ?
Er01 O4 C30 C39 . . . . -113.2(5) ?
Er02 O4 C30 C39 . . . . 57.4(6) ?
Er01 O4 C30 C31 . . . . 66.5(7) ?
Er02 O4 C30 C31 . . . . -122.9(5) ?
O4 C30 C31 C32 . . . . 179.5(5) ?
C39 C30 C31 C32 . . . . -0.8(9) ?
C30 C31 C32 C33 . . . . 0.0(9) ?
C31 C32 C33 C38 . . . . 0.8(9) ?
C31 C32 C33 C34 . . . . -179.9(6) ?
C38 C33 C34 C35 . . . . -2.3(10) ?
C32 C33 C34 C35 . . . . 178.5(7) ?
C33 C34 C35 C36 . . . . 0.7(12) ?
C34 C35 C36 C37 . . . . 0.3(12) ?
C35 C36 C37 C38 . . . . 0.3(11) ?
C32 C33 C38 C37 . . . . -178.0(6) ?
C34 C33 C38 C37 . . . . 2.7(9) ?
C32 C33 C38 C39 . . . . -0.8(9) ?
C34 C33 C38 C39 . . . . 179.9(6) ?
C36 C37 C38 C33 . . . . -1.8(10) ?
C36 C37 C38 C39 . . . . -178.9(6) ?
O4 C30 C39 C40 . . . . 3.3(8) ?
C31 C30 C39 C40 . . . . -176.4(5) ?
O4 C30 C39 C38 . . . . -179.4(5) ?
C31 C30 C39 C38 . . . . 0.9(8) ?
C33 C38 C39 C30 . . . . -0.1(8) ?
C37 C38 C39 C30 . . . . 177.0(6) ?
C33 C38 C39 C40 . . . . 177.3(6) ?
C37 C38 C39 C40 . . . . -5.7(9) ?
C41 N5 C40 C39 . . . . -178.9(5) ?
Er02 N5 C40 C39 . . . . -5.8(8) ?
C30 C39 C40 N5 . . . . -30.0(9) ?
C38 C39 C40 N5 . . . . 152.7(6) ?
C40 N5 C41 C42 . . . . 27.1(9) ?
Er02 N5 C41 C42 . . . . -146.7(5) ?
C40 N5 C41 C46 . . . . -158.7(6) ?
Er02 N5 C41 C46 . . . . 27.5(6) ?
C46 C41 C42 C43 . . . . 0.4(9) ?
N5 C41 C42 C43 . . . . 174.3(6) ?
C41 C42 C43 C44 . . . . -1.3(10) ?
C41 C42 C43 C58 . . . . 179.8(6) ?
Er01 O3 C57 C48 . . . . 107.0(6) ?
Er02 O3 C57 C48 . . . . -54.8(7) ?
Er01 O3 C57 C56 . . . . -69.7(6) ?
Er02 O3 C57 C56 . . . . 128.5(5) ?
O3 C57 C56 C55 . . . . 176.0(6) ?
C48 C57 C56 C55 . . . . -0.7(9) ?
C57 C56 C55 C54 . . . . -1.2(10) ?
C56 C55 C54 C49 . . . . 2.2(11) ?
C56 C55 C54 C53 . . . . -180.0(8) ?
C55 C54 C53 C52 . . . . -177.6(9) ?
C49 C54 C53 C52 . . . . 0.2(14) ?
C54 C53 C52 C51 . . . . 0.1(17) ?
C53 C52 C51 C50 . . . . 0.8(17) ?
C52 C51 C50 C49 . . . . -2.1(15) ?
C55 C54 C49 C50 . . . . 176.5(7) ?
C53 C54 C49 C50 . . . . -1.3(11) ?
C55 C54 C49 C48 . . . . -1.3(10) ?
C53 C54 C49 C48 . . . . -179.1(7) ?
C51 C50 C49 C54 . . . . 2.3(12) ?
C51 C50 C49 C48 . . . . 179.9(8) ?
O3 C57 C48 C49 . . . . -175.0(5) ?
C56 C57 C48 C49 . . . . 1.7(9) ?
O3 C57 C48 C47 . . . . 0.7(9) ?
C56 C57 C48 C47 . . . . 177.4(6) ?
C54 C49 C48 C57 . . . . -0.6(9) ?
C50 C49 C48 C57 . . . . -178.2(7) ?
C54 C49 C48 C47 . . . . -176.4(6) ?
C50 C49 C48 C47 . . . . 6.0(10) ?
C46 N4 C47 C48 . . . . 179.7(6) ?
Er02 N4 C47 C48 . . . . 5.4(9) ?
C57 C48 C47 N4 . . . . 23.2(10) ?
C49 C48 C47 N4 . . . . -161.1(6) ?
C42 C41 C46 C45 . . . . 1.4(9) ?
N5 C41 C46 C45 . . . . -172.9(6) ?
C42 C41 C46 N4 . . . . 177.1(6) ?
N5 C41 C46 N4 . . . . 2.7(8) ?
C47 N4 C46 C45 . . . . -30.7(9) ?
Er02 N4 C46 C45 . . . . 144.2(6) ?
C47 N4 C46 C41 . . . . 153.9(6) ?
Er02 N4 C46 C41 . . . . -31.2(6) ?
C41 C46 C45 C44 . . . . -2.6(10) ?
N4 C46 C45 C44 . . . . -177.8(6) ?
C46 C45 C44 C43 . . . . 1.7(11) ?
C42 C43 C44 C45 . . . . 0.3(11) ?
C58 C43 C44 C45 . . . . 179.1(7) ?
Er02 O1 C59 C68 . . . . 41.2(9) ?
Er02 O1 C59 C60 . . . . -141.3(5) ?
O1 C59 C60 C61 . . . . 174.0(6) ?
C68 C59 C60 C61 . . . . -8.3(10) ?
C59 C60 C61 C62 . . . . 2.3(10) ?
C60 C61 C62 C63 . . . . -177.3(7) ?
C60 C61 C62 C67 . . . . 2.4(10) ?
C67 C62 C63 C64 . . . . -2.1(11) ?
C61 C62 C63 C64 . . . . 177.5(7) ?
C62 C63 C64 C65 . . . . 0.6(12) ?
C63 C64 C65 C66 . . . . 1.2(12) ?
C64 C65 C66 C67 . . . . -1.4(11) ?
C63 C62 C67 C66 . . . . 1.9(10) ?
C61 C62 C67 C66 . . . . -177.7(6) ?
C63 C62 C67 C68 . . . . 178.8(6) ?
C61 C62 C67 C68 . . . . -0.8(9) ?
C65 C66 C67 C62 . . . . -0.2(10) ?
C65 C66 C67 C68 . . . . -177.0(6) ?
O1 C59 C68 C69 . . . . 8.8(9) ?
C60 C59 C68 C69 . . . . -168.8(6) ?
O1 C59 C68 C67 . . . . -172.8(6) ?
C60 C59 C68 C67 . . . . 9.7(9) ?
C62 C67 C68 C59 . . . . -5.3(9) ?
C66 C67 C68 C59 . . . . 171.4(6) ?
C62 C67 C68 C69 . . . . 173.1(6) ?
C66 C67 C68 C69 . . . . -10.1(9) ?
C70 N7 C69 C68 . . . . 179.1(6) ?
Er02 N7 C69 C68 . . . . -12.7(9) ?
C59 C68 C69 N7 . . . . -20.5(10) ?
C67 C68 C69 N7 . . . . 161.1(6) ?
C69 N7 C70 C71 . . . . 19.1(9) ?
Er02 N7 C70 C71 . . . . -150.3(5) ?
C69 N7 C70 C75 . . . . -167.1(6) ?
Er02 N7 C70 C75 . . . . 23.4(7) ?
C75 C70 C71 C72 . . . . -1.2(10) ?
N7 C70 C71 C72 . . . . 172.2(6) ?
C70 C71 C72 C87 . . . . -176.2(8) ?
C70 C71 C72 C73 . . . . -1.4(11) ?
C87 C72 C73 C74 . . . . 177.2(8) ?
C71 C72 C73 C74 . . . . 2.1(13) ?
C72 C73 C74 C75 . . . . -0.2(12) ?
C73 C74 C75 C70 . . . . -2.3(11) ?
C73 C74 C75 N8 . . . . -178.5(7) ?
C71 C70 C75 C74 . . . . 3.0(10) ?
N7 C70 C75 C74 . . . . -170.9(6) ?
C71 C70 C75 N8 . . . . 179.4(6) ?
N7 C70 C75 N8 . . . . 5.5(8) ?
C76 N8 C75 C74 . . . . -32.2(9) ?
Er02 N8 C75 C74 . . . . 144.4(6) ?
C76 N8 C75 C70 . . . . 151.6(6) ?
Er02 N8 C75 C70 . . . . -31.8(7) ?
C75 N8 C76 C77 . . . . 178.1(6) ?
Er02 N8 C76 C77 . . . . 2.1(10) ?
N8 C76 C77 C86 . . . . 18.7(10) ?
N8 C76 C77 C78 . . . . -165.8(6) ?
C86 C77 C78 C83 . . . . -0.1(10) ?
C76 C77 C78 C83 . . . . -175.7(6) ?
C86 C77 C78 C79 . . . . -177.0(6) ?
C76 C77 C78 C79 . . . . 7.4(10) ?
C83 C78 C79 C80 . . . . 2.5(11) ?
C77 C78 C79 C80 . . . . 179.4(7) ?
C78 C79 C80 C81 . . . . -1.7(13) ?
C79 C80 C81 C82 . . . . -0.6(15) ?
C80 C81 C82 C83 . . . . 2.2(16) ?
C79 C78 C83 C82 . . . . -1.0(11) ?
C77 C78 C83 C82 . . . . -178.1(7) ?
C79 C78 C83 C84 . . . . 177.6(7) ?
C77 C78 C83 C84 . . . . 0.6(11) ?
C81 C82 C83 C78 . . . . -1.4(15) ?
C81 C82 C83 C84 . . . . -180.0(10) ?
C78 C83 C84 C85 . . . . -0.5(13) ?
C82 C83 C84 C85 . . . . 178.1(9) ?
C83 C84 C85 C86 . . . . -0.1(13) ?
Er02 O2 C86 C77 . . . . -37.8(10) ?
Er02 O2 C86 C85 . . . . 143.7(5) ?
C76 C77 C86 O2 . . . . -3.5(10) ?
C78 C77 C86 O2 . . . . -179.0(6) ?
C76 C77 C86 C85 . . . . 175.1(6) ?
C78 C77 C86 C85 . . . . -0.4(9) ?
C84 C85 C86 O2 . . . . 179.1(7) ?
C84 C85 C86 C77 . . . . 0.5(11) ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.293 0.164 0.822 50.0 5.1 'water molecule'
2 -0.039 0.405 0.866 17.0 0.0 ?
3 0.039 0.595 0.134 17.0 1.0 ?
4 -0.293 0.836 0.178 50.0 4.5 'water molecule'
5 0.500 0.500 0.500 28.6 16.4 'water molecule'
