#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060219.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_7060219
loop_
_publ_author_name
'Verma, Abhineet'
'Hossain, S. K. Saddam'
'Sunkari, Sailaja S.'
'Reibenspies, Joseph'
'Saha, Satyen'
_publ_section_title
;
 Ligand influence versus electronic configuration of d-metal ion in
 determining the fate of NIR emission from LnIII ions: a case study with
 CuII, NiII and ZnII complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2696
_journal_page_last               2709
_journal_paper_doi               10.1039/D0NJ04020G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C22 H25 Er N4 O12 Zn'
_chemical_formula_weight         770.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-08-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.025(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.803(2)
_cell_length_b                   15.1306(19)
_cell_length_c                   20.604(3)
_cell_measurement_reflns_used    16484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4655
_cell_measurement_theta_min      3.0143
_cell_volume                     5428.3(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       'Ω SCANS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42016
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        12.500
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.014
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    4.023
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_correction_T_min  0.5083
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (RIGAKU, 1999)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²+1.1191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10843
_reflns_number_total             12080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04020g2.cif
_cod_data_source_block           Zn-Er
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NUMERICAL' was
changed to 'numerical' 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 7060214--7060223.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H50 Er2 N8 O24 Zn2'
_cod_original_formula_weight         1540.18
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5428.2(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060219
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.71178(2) 0.03549(2) 0.20781(2) 0.01680(4) Uani 1 1 d . . . . .
Er2 Er 0.71217(2) -0.29602(2) 0.70949(2) 0.01610(4) Uani 1 1 d . . . . .
Zn1 Zn 0.80956(2) -0.07843(2) 0.10901(2) 0.01521(7) Uani 1 1 d . . . . .
Zn2 Zn 0.79355(2) -0.17185(2) 0.60446(2) 0.01483(7) Uani 1 1 d . . . . .
O1 O 0.78243(12) 0.04974(12) 0.12922(10) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.70964(11) -0.08814(12) 0.14378(10) 0.0182(4) Uani 1 1 d . . . . .
O3 O 0.76896(12) 0.18631(12) 0.19899(10) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.58714(11) -0.05673(13) 0.18497(10) 0.0204(4) Uani 1 1 d . . . . .
O13 O 0.70124(11) -0.16802(12) 0.64946(9) 0.0183(4) Uani 1 1 d . . . . .
O14 O 0.77193(12) -0.30293(12) 0.62332(10) 0.0205(4) Uani 1 1 d . . . . .
O16 O 0.76710(11) -0.44366(12) 0.69212(9) 0.0187(4) Uani 1 1 d . . . . .
O15 O 0.58839(12) -0.21321(13) 0.69986(10) 0.0216(4) Uani 1 1 d . . . . .
O5 O 0.62200(13) 0.10819(14) 0.12073(11) 0.0281(5) Uani 1 1 d . . . . .
O7 O 0.61339(13) 0.13975(14) 0.22155(11) 0.0271(5) Uani 1 1 d . . . . .
O6 O 0.54697(19) 0.21618(19) 0.13936(16) 0.0627(10) Uani 1 1 d . . . . .
O10 O 0.67811(12) -0.02261(13) 0.30679(10) 0.0210(4) Uani 1 1 d . . . . .
O8 O 0.74278(13) 0.09910(13) 0.32217(10) 0.0252(5) Uani 1 1 d . . . . .
O9 O 0.70865(14) 0.03395(14) 0.40589(10) 0.0311(5) Uani 1 1 d . . . . .
O22 O 0.61706(12) -0.36448(13) 0.62343(10) 0.0233(4) Uani 1 1 d . . . . .
O20 O 0.61884(12) -0.40484(14) 0.72470(10) 0.0249(5) Uani 1 1 d . . . . .
O21 O 0.54522(15) -0.47638(16) 0.64127(14) 0.0433(7) Uani 1 1 d . . . . .
O19 O 0.75556(14) -0.35876(13) 0.82087(10) 0.0287(5) Uani 1 1 d . . . . .
O18 O 0.75114(16) -0.28573(15) 0.91115(11) 0.0399(6) Uani 1 1 d . . . . .
O23 O 0.88518(11) -0.16402(14) 0.67834(10) 0.0237(4) Uani 1 1 d . . . . .
O24 O 0.82967(12) -0.23391(16) 0.75187(10) 0.0289(5) Uani 1 1 d . . . . .
C44 C 0.9605(2) -0.1884(3) 0.78636(19) 0.0489(11) Uani 1 1 d . . . . .
H44A H 0.954184 -0.214606 0.827315 0.073 Uiso 1 1 calc R U . . .
H44B H 1.000566 -0.218678 0.770520 0.073 Uiso 1 1 calc R U . . .
H44C H 0.974018 -0.127227 0.793592 0.073 Uiso 1 1 calc R U . . .
O12 O 0.82447(12) -0.02534(15) 0.25894(10) 0.0261(5) Uani 1 1 d . . . . .
O11 O 0.89236(11) -0.08847(14) 0.19127(10) 0.0232(5) Uani 1 1 d . . . . .
C42 C 0.9570(2) -0.0528(3) 0.30125(16) 0.0392(9) Uani 1 1 d . . . . .
H42A H 0.944457 -0.026352 0.340006 0.059 Uiso 1 1 calc R U . . .
H42B H 0.975484 -0.111807 0.311483 0.059 Uiso 1 1 calc R U . . .
H42C H 0.996081 -0.018404 0.287237 0.059 Uiso 1 1 calc R U . . .
N1 N 0.84116(13) -0.03013(15) 0.02535(11) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.79461(13) -0.20763(14) 0.07687(11) 0.0158(5) Uani 1 1 d . . . . .
N5 N 0.76827(14) -0.04187(14) 0.57555(12) 0.0179(5) Uani 1 1 d . . . . .
N6 N 0.82142(13) -0.21491(14) 0.51777(11) 0.0163(5) Uani 1 1 d . . . . .
N3 N 0.59207(17) 0.15617(18) 0.15966(14) 0.0319(7) Uani 1 1 d . . . . .
N4 N 0.71042(14) 0.03727(15) 0.34715(12) 0.0201(5) Uani 1 1 d . . . . .
N8 N 0.59202(15) -0.41697(17) 0.66252(14) 0.0255(6) Uani 1 1 d . . . . .
N7 N 0.73614(16) -0.29186(15) 0.85085(12) 0.0248(6) Uani 1 1 d . . . . .
C43 C 0.88572(18) -0.1958(2) 0.73511(15) 0.0262(7) Uani 1 1 d . . . . .
H43 H 0.868687 -0.138921 0.749633 0.031 Uiso 1 1 calc R U . . .
C41 C 0.88607(18) -0.0556(2) 0.24615(15) 0.0249(7) Uani 1 1 d . . . . .
H41 H 0.898581 0.003003 0.231040 0.030 Uiso 1 1 calc R U . . .
C1 C 0.81423(15) 0.12207(17) 0.11204(13) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.80928(16) 0.19965(17) 0.14839(14) 0.0173(6) Uani 1 1 d . . . . .
C3 C 0.84006(17) 0.27820(18) 0.13338(15) 0.0213(6) Uani 1 1 d . . . . .
H3 H 0.837296 0.328285 0.158942 0.026 Uiso 1 1 calc R U . . .
C4 C 0.87568(18) 0.28181(19) 0.07901(16) 0.0253(7) Uani 1 1 d . . . . .
H4 H 0.896668 0.334741 0.068239 0.030 Uiso 1 1 calc R U . . .
C5 C 0.87984(18) 0.20815(18) 0.04163(16) 0.0235(7) Uani 1 1 d . . . . .
H5 H 0.901989 0.212095 0.004646 0.028 Uiso 1 1 calc R U . . .
C6 C 0.85105(16) 0.12604(17) 0.05822(14) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.85640(16) 0.05086(18) 0.01516(14) 0.0188(6) Uani 1 1 d . . . . .
H7 H 0.872646 0.062993 -0.023978 0.023 Uiso 1 1 calc R U . . .
C8 C 0.84859(17) -0.09337(18) -0.02732(13) 0.0206(6) Uani 1 1 d . . . . .
H8A H 0.850106 -0.061144 -0.067723 0.025 Uiso 1 1 calc R U . . .
H8B H 0.803841 -0.131541 -0.036139 0.025 Uiso 1 1 calc R U . . .
C9 C 0.92079(18) -0.1500(2) -0.00843(15) 0.0246(7) Uani 1 1 d . . . . .
H9A H 0.965265 -0.112067 -0.005622 0.030 Uiso 1 1 calc R U . . .
H9B H 0.921232 -0.192223 -0.043787 0.030 Uiso 1 1 calc R U . . .
C10 C 0.92913(17) -0.20078(18) 0.05696(15) 0.0221(6) Uani 1 1 d . . . . .
H10A H 0.974271 -0.238159 0.062266 0.026 Uiso 1 1 calc R U . . .
H10B H 0.937854 -0.158582 0.093200 0.026 Uiso 1 1 calc R U . . .
C11 C 0.86055(16) -0.25816(18) 0.06272(15) 0.0220(6) Uani 1 1 d . . . . .
H11A H 0.843935 -0.290448 0.021556 0.026 Uiso 1 1 calc R U . . .
H11B H 0.876664 -0.301088 0.097826 0.026 Uiso 1 1 calc R U . . .
C12 C 0.72999(16) -0.24819(17) 0.06653(14) 0.0190(6) Uani 1 1 d . . . . .
H12 H 0.728361 -0.302411 0.045019 0.023 Uiso 1 1 calc R U . . .
C13 C 0.65905(17) -0.21976(19) 0.08431(14) 0.0209(6) Uani 1 1 d . . . . .
C14 C 0.5958(2) -0.2765(2) 0.06751(19) 0.0399(9) Uani 1 1 d . . . . .
H14 H 0.599043 -0.325683 0.041204 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5288(2) -0.2607(3) 0.0892(2) 0.0491(11) Uani 1 1 d . . . . .
H15 H 0.487509 -0.299307 0.077815 0.059 Uiso 1 1 calc R U . . .
C16 C 0.52300(18) -0.1871(2) 0.12816(18) 0.0349(8) Uani 1 1 d . . . . .
H16 H 0.478063 -0.176540 0.143188 0.042 Uiso 1 1 calc R U . . .
C17 C 0.58387(16) -0.13018(19) 0.14430(14) 0.0200(6) Uani 1 1 d . . . . .
C18 C 0.65298(15) -0.14460(17) 0.12280(13) 0.0152(5) Uani 1 1 d . . . . .
C19 C 0.7597(2) 0.26428(19) 0.23712(15) 0.0285(7) Uani 1 1 d . . . . .
H19A H 0.809231 0.285795 0.258960 0.043 Uiso 1 1 calc R U . . .
H19B H 0.730187 0.249683 0.269704 0.043 Uiso 1 1 calc R U . . .
H19C H 0.733414 0.309127 0.208026 0.043 Uiso 1 1 calc R U . . .
C20 C 0.52112(19) -0.0434(2) 0.21466(18) 0.0326(8) Uani 1 1 d . . . . .
H20A H 0.476287 -0.033978 0.180365 0.049 Uiso 1 1 calc R U . . .
H20B H 0.529579 0.007310 0.243265 0.049 Uiso 1 1 calc R U . . .
H20C H 0.513703 -0.094674 0.240040 0.049 Uiso 1 1 calc R U . . .
C21 C 0.80263(15) -0.37359(17) 0.60229(13) 0.0148(5) Uani 1 1 d . . . . .
C22 C 0.80066(16) -0.45302(17) 0.63726(13) 0.0154(5) Uani 1 1 d . . . . .
C23 C 0.82962(16) -0.53096(17) 0.61751(14) 0.0186(6) Uani 1 1 d . . . . .
H23 H 0.828032 -0.582904 0.641311 0.022 Uiso 1 1 calc R U . . .
C24 C 0.86151(19) -0.52988(19) 0.56066(15) 0.0253(7) Uani 1 1 d . . . . .
H24 H 0.881026 -0.581750 0.546448 0.030 Uiso 1 1 calc R U . . .
C25 C 0.86413(19) -0.45309(19) 0.52594(15) 0.0244(7) Uani 1 1 d . . . . .
H25 H 0.885366 -0.453862 0.488346 0.029 Uiso 1 1 calc R U . . .
C26 C 0.83543(16) -0.37301(18) 0.54584(14) 0.0182(6) Uani 1 1 d . . . . .
C27 C 0.83664(17) -0.29495(17) 0.50482(14) 0.0187(6) Uani 1 1 d . . . . .
H27 H 0.850135 -0.304333 0.464124 0.022 Uiso 1 1 calc R U . . .
C28 C 0.82243(18) -0.14895(19) 0.46532(14) 0.0216(6) Uani 1 1 d . . . . .
H28A H 0.774487 -0.116328 0.457527 0.026 Uiso 1 1 calc R U . . .
H28B H 0.825245 -0.179664 0.424565 0.026 Uiso 1 1 calc R U . . .
C29 C 0.88879(18) -0.08354(19) 0.48133(15) 0.0234(6) Uani 1 1 d . . . . .
H29A H 0.935971 -0.115233 0.480620 0.028 Uiso 1 1 calc R U . . .
H29B H 0.882058 -0.039939 0.446075 0.028 Uiso 1 1 calc R U . . .
C30 C 0.89905(17) -0.03449(19) 0.54745(15) 0.0222(6) Uani 1 1 d . . . . .
H30A H 0.913695 -0.076953 0.583110 0.027 Uiso 1 1 calc R U . . .
H30B H 0.941112 0.007064 0.550337 0.027 Uiso 1 1 calc R U . . .
C31 C 0.82858(17) 0.01571(18) 0.55847(16) 0.0226(6) Uani 1 1 d . . . . .
H31A H 0.844466 0.058155 0.593954 0.027 Uiso 1 1 calc R U . . .
H31B H 0.806891 0.048465 0.518485 0.027 Uiso 1 1 calc R U . . .
C32 C 0.70146(16) -0.00629(18) 0.56958(13) 0.0190(6) Uani 1 1 d . . . . .
H32 H 0.694750 0.048521 0.548757 0.023 Uiso 1 1 calc R U . . .
C33 C 0.63547(17) -0.04220(18) 0.59174(14) 0.0193(6) Uani 1 1 d . . . . .
C34 C 0.56674(18) 0.0067(2) 0.57841(16) 0.0281(7) Uani 1 1 d . . . . .
H34 H 0.563472 0.056555 0.551614 0.034 Uiso 1 1 calc R U . . .
C35 C 0.50443(18) -0.0174(2) 0.60390(18) 0.0316(8) Uani 1 1 d . . . . .
H35 H 0.459338 0.015465 0.593736 0.038 Uiso 1 1 calc R U . . .
C36 C 0.50885(17) -0.0912(2) 0.64515(15) 0.0239(6) Uani 1 1 d . . . . .
H36 H 0.467131 -0.107031 0.663314 0.029 Uiso 1 1 calc R U . . .
C37 C 0.57516(16) -0.14049(18) 0.65878(14) 0.0179(6) Uani 1 1 d . . . . .
C38 C 0.63958(16) -0.11806(17) 0.63192(13) 0.0162(5) Uani 1 1 d . . . . .
C39 C 0.76363(19) -0.52253(18) 0.73081(15) 0.0232(6) Uani 1 1 d . . . . .
H39A H 0.737488 -0.568317 0.702605 0.035 Uiso 1 1 calc R U . . .
H39B H 0.736295 -0.510080 0.765313 0.035 Uiso 1 1 calc R U . . .
H39C H 0.814786 -0.541639 0.750255 0.035 Uiso 1 1 calc R U . . .
C40 C 0.53249(19) -0.2292(2) 0.74077(18) 0.0334(8) Uani 1 1 d . . . . .
H40A H 0.525195 -0.176160 0.764228 0.050 Uiso 1 1 calc R U . . .
H40B H 0.550789 -0.275399 0.772048 0.050 Uiso 1 1 calc R U . . .
H40C H 0.484536 -0.246764 0.713088 0.050 Uiso 1 1 calc R U . . .
O17 O 0.69981(13) -0.23137(13) 0.81421(10) 0.0251(5) 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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O1 Er1 O12 78.46(8) . . ?
O1 Er1 O2 66.97(7) . . ?
O12 Er1 O2 80.91(7) . . ?
O1 Er1 O5 78.72(7) . . ?
O12 Er1 O5 157.17(7) . . ?
O2 Er1 O5 90.86(7) . . ?
O1 Er1 O10 156.36(7) . . ?
O12 Er1 O10 79.04(7) . . ?
O2 Er1 O10 102.29(7) . . ?
O5 Er1 O10 123.67(7) . . ?
O1 Er1 O7 123.17(7) . . ?
O12 Er1 O7 143.73(8) . . ?
O2 Er1 O7 132.58(7) . . ?
O5 Er1 O7 53.42(7) . . ?
O10 Er1 O7 79.91(7) . . ?
O1 Er1 O8 126.37(7) . . ?
O12 Er1 O8 73.55(7) . . ?
O2 Er1 O8 146.50(7) . . ?
O5 Er1 O8 120.61(7) . . ?
O10 Er1 O8 52.20(6) . . ?
O7 Er1 O8 70.20(7) . . ?
O1 Er1 O3 64.42(6) . . ?
O12 Er1 O3 94.00(7) . . ?
O2 Er1 O3 131.15(6) . . ?
O5 Er1 O3 75.40(7) . . ?
O10 Er1 O3 124.54(6) . . ?
O7 Er1 O3 74.40(7) . . ?
O8 Er1 O3 72.90(6) . . ?
O1 Er1 O4 120.48(7) . . ?
O12 Er1 O4 120.75(7) . . ?
O2 Er1 O4 62.72(6) . . ?
O5 Er1 O4 72.47(7) . . ?
O10 Er1 O4 66.47(7) . . ?
O7 Er1 O4 75.97(7) . . ?
O8 Er1 O4 113.14(6) . . ?
O3 Er1 O4 145.22(7) . . ?
O1 Er1 N3 100.29(7) . . ?
O12 Er1 N3 163.56(8) . . ?
O2 Er1 N3 113.94(8) . . ?
O5 Er1 N3 26.77(7) . . ?
O10 Er1 N3 103.34(7) . . ?
O7 Er1 N3 26.78(7) . . ?
O8 Er1 N3 94.85(8) . . ?
O3 Er1 N3 71.09(8) . . ?
O4 Er1 N3 74.23(8) . . ?
O1 Er1 N4 146.79(8) . . ?
O12 Er1 N4 74.31(7) . . ?
O2 Er1 N4 125.55(7) . . ?
O5 Er1 N4 126.70(7) . . ?
O10 Er1 N4 26.22(6) . . ?
O7 Er1 N4 73.74(7) . . ?
O8 Er1 N4 25.99(6) . . ?
O3 Er1 N4 98.68(6) . . ?
O4 Er1 N4 90.07(7) . . ?
N3 Er1 N4 100.48(7) . . ?
O1 Er1 Zn1 35.91(5) . . ?
O12 Er1 Zn1 63.77(5) . . ?
O2 Er1 Zn1 35.94(5) . . ?
O5 Er1 Zn1 97.38(5) . . ?
O10 Er1 Zn1 124.69(5) . . ?
O7 Er1 Zn1 150.75(5) . . ?
O8 Er1 Zn1 135.89(5) . . ?
O3 Er1 Zn1 98.66(4) . . ?
O4 Er1 Zn1 98.30(4) . . ?
N3 Er1 Zn1 123.98(6) . . ?
N4 Er1 Zn1 135.42(5) . . ?
O14 Er2 O13 67.29(7) . . ?
O14 Er2 O24 77.06(8) . . ?
O13 Er2 O24 80.02(7) . . ?
O14 Er2 O20 121.53(7) . . ?
O13 Er2 O20 131.88(7) . . ?
O24 Er2 O20 146.18(7) . . ?
O14 Er2 O22 77.03(7) . . ?
O13 Er2 O22 89.91(7) . . ?
O24 Er2 O22 154.10(7) . . ?
O20 Er2 O22 53.45(7) . . ?
O14 Er2 O17 150.02(7) . . ?
O13 Er2 O17 97.28(7) . . ?
O24 Er2 O17 74.94(7) . . ?
O20 Er2 O17 88.11(7) . . ?
O22 Er2 O17 130.38(7) . . ?
O14 Er2 O19 127.59(7) . . ?
O13 Er2 O19 143.97(7) . . ?
O24 Er2 O19 73.63(7) . . ?
O20 Er2 O19 72.84(7) . . ?
O22 Er2 O19 123.82(7) . . ?
O17 Er2 O19 52.57(7) . . ?
O14 Er2 O16 65.29(6) . . ?
O13 Er2 O16 132.33(6) . . ?
O24 Er2 O16 93.89(8) . . ?
O20 Er2 O16 73.01(6) . . ?
O22 Er2 O16 75.31(7) . . ?
O17 Er2 O16 126.95(7) . . ?
O19 Er2 O16 74.42(6) . . ?
O14 Er2 O15 120.81(7) . . ?
O13 Er2 O15 63.83(6) . . ?
O24 Er2 O15 122.84(8) . . ?
O20 Er2 O15 74.50(7) . . ?
O22 Er2 O15 71.70(7) . . ?
O17 Er2 O15 68.09(7) . . ?
O19 Er2 O15 111.57(7) . . ?
O16 Er2 O15 143.22(7) . . ?
O14 Er2 N8 98.51(8) . . ?
O13 Er2 N8 112.97(7) . . ?
O24 Er2 N8 163.78(8) . . ?
O20 Er2 N8 26.87(7) . . ?
O22 Er2 N8 26.71(7) . . ?
O17 Er2 N8 111.34(7) . . ?
O19 Er2 N8 97.93(8) . . ?
O16 Er2 N8 70.28(7) . . ?
O15 Er2 N8 72.94(7) . . ?
O14 Er2 N7 144.06(8) . . ?
O13 Er2 N7 120.76(7) . . ?
O24 Er2 N7 70.85(7) . . ?
O20 Er2 N7 80.95(7) . . ?
O22 Er2 N7 133.74(7) . . ?
O17 Er2 N7 26.33(7) . . ?
O19 Er2 N7 26.33(7) . . ?
O16 Er2 N7 100.75(7) . . ?
O15 Er2 N7 90.68(7) . . ?
N8 Er2 N7 107.76(7) . . ?
O14 Er2 Zn2 36.17(5) . . ?
O13 Er2 Zn2 35.75(5) . . ?
O24 Er2 Zn2 62.69(5) . . ?
O20 Er2 Zn2 148.92(5) . . ?
O22 Er2 Zn2 95.51(5) . . ?
O17 Er2 Zn2 118.21(5) . . ?
O19 Er2 Zn2 135.56(6) . . ?
O16 Er2 Zn2 99.86(4) . . ?
O15 Er2 Zn2 99.04(5) . . ?
N8 Er2 Zn2 122.05(6) . . ?
N7 Er2 Zn2 129.98(5) . . ?
O11 Zn1 N1 116.99(9) . . ?
O11 Zn1 O2 103.70(8) . . ?
N1 Zn1 O2 136.48(9) . . ?
O11 Zn1 O1 93.58(8) . . ?
N1 Zn1 O1 87.22(8) . . ?
O2 Zn1 O1 74.98(7) . . ?
O11 Zn1 N2 102.84(9) . . ?
N1 Zn1 N2 96.16(9) . . ?
O2 Zn1 N2 88.91(8) . . ?
O1 Zn1 N2 159.38(9) . . ?
O11 Zn1 Er1 84.87(6) . . ?
N1 Zn1 Er1 125.73(6) . . ?
O2 Zn1 Er1 40.70(5) . . ?
O1 Zn1 Er1 39.97(5) . . ?
N2 Zn1 Er1 128.53(7) . . ?
O23 Zn2 O13 105.03(8) . . ?
O23 Zn2 N6 112.06(9) . . ?
O13 Zn2 N6 139.75(9) . . ?
O23 Zn2 O14 93.92(9) . . ?
O13 Zn2 O14 75.19(7) . . ?
N6 Zn2 O14 86.99(8) . . ?
O23 Zn2 N5 104.90(9) . . ?
O13 Zn2 N5 87.52(8) . . ?
N6 Zn2 N5 97.35(9) . . ?
O14 Zn2 N5 157.28(9) . . ?
O23 Zn2 Er2 86.35(6) . . ?
O13 Zn2 Er2 40.65(5) . . ?
N6 Zn2 Er2 126.02(6) . . ?
O14 Zn2 Er2 39.95(5) . . ?
N5 Zn2 Er2 127.49(7) . . ?
C1 O1 Zn1 126.63(17) . . ?
C1 O1 Er1 127.46(17) . . ?
Zn1 O1 Er1 104.12(8) . . ?
C18 O2 Zn1 126.01(17) . . ?
C18 O2 Er1 129.55(17) . . ?
Zn1 O2 Er1 103.36(8) . . ?
C2 O3 C19 115.0(2) . . ?
C2 O3 Er1 117.53(15) . . ?
C19 O3 Er1 127.29(17) . . ?
C17 O4 C20 115.6(2) . . ?
C17 O4 Er1 118.04(16) . . ?
C20 O4 Er1 126.20(17) . . ?
C38 O13 Zn2 126.30(17) . . ?
C38 O13 Er2 127.31(17) . . ?
Zn2 O13 Er2 103.60(8) . . ?
C21 O14 Zn2 127.60(17) . . ?
C21 O14 Er2 126.46(16) . . ?
Zn2 O14 Er2 103.88(8) . . ?
C22 O16 C39 116.1(2) . . ?
C22 O16 Er2 117.08(15) . . ?
C39 O16 Er2 126.72(16) . . ?
C37 O15 C40 116.1(2) . . ?
C37 O15 Er2 118.87(16) . . ?
C40 O15 Er2 124.60(18) . . ?
N3 O5 Er1 95.21(17) . . ?
N3 O7 Er1 94.70(16) . . ?
N4 O10 Er1 97.70(15) . . ?
N4 O8 Er1 93.96(15) . . ?
N8 O22 Er2 95.00(17) . . ?
N8 O20 Er2 95.23(16) . . ?
N7 O19 Er2 94.70(16) . . ?
C43 O23 Zn2 122.2(2) . . ?
C43 O24 Er2 142.6(2) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.2 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 O12 Er1 140.7(2) . . ?
C41 O11 Zn1 122.69(19) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.4 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 N1 C8 116.5(2) . . ?
C7 N1 Zn1 125.55(19) . . ?
C8 N1 Zn1 117.97(17) . . ?
C12 N2 C11 116.2(2) . . ?
C12 N2 Zn1 123.93(19) . . ?
C11 N2 Zn1 119.87(17) . . ?
C32 N5 C31 115.6(2) . . ?
C32 N5 Zn2 124.32(19) . . ?
C31 N5 Zn2 120.05(17) . . ?
C27 N6 C28 116.9(2) . . ?
C27 N6 Zn2 125.45(19) . . ?
C28 N6 Zn2 117.67(17) . . ?
O6 N3 O5 122.4(3) . . ?
O6 N3 O7 121.5(3) . . ?
O5 N3 O7 116.1(2) . . ?
O6 N3 Er1 172.2(3) . . ?
O5 N3 Er1 58.02(14) . . ?
O7 N3 Er1 58.53(14) . . ?
O9 N4 O8 122.9(2) . . ?
O9 N4 O10 120.9(2) . . ?
O8 N4 O10 116.1(2) . . ?
O9 N4 Er1 176.94(19) . . ?
O8 N4 Er1 60.05(13) . . ?
O10 N4 Er1 56.08(13) . . ?
O21 N8 O22 121.7(3) . . ?
O21 N8 O20 122.6(3) . . ?
O22 N8 O20 115.8(2) . . ?
O21 N8 Er2 173.3(2) . . ?
O22 N8 Er2 58.29(14) . . ?
O20 N8 Er2 57.89(14) . . ?
O18 N7 O19 122.1(3) . . ?
O18 N7 O17 121.7(3) . . ?
O19 N7 O17 116.1(2) . . ?
O18 N7 Er2 174.9(2) . . ?
O19 N7 Er2 58.97(14) . . ?
O17 N7 Er2 57.43(13) . . ?
O23 C43 O24 125.0(3) . . ?
O23 C43 C44 116.8(3) . . ?
O24 C43 C44 118.1(3) . . ?
O23 C43 H43 89.7 . . ?
O24 C43 H43 89.7 . . ?
C44 C43 H43 89.8 . . ?
O11 C41 O12 124.9(3) . . ?
O11 C41 C42 117.9(3) . . ?
O12 C41 C42 117.2(3) . . ?
O11 C41 H41 90.2 . . ?
O12 C41 H41 90.2 . . ?
C42 C41 H41 90.2 . . ?
O1 C1 C6 123.2(2) . . ?
O1 C1 C2 118.3(2) . . ?
C6 C1 C2 118.5(2) . . ?
C3 C2 O3 125.8(2) . . ?
C3 C2 C1 122.1(3) . . ?
O3 C2 C1 112.1(2) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 C7 123.3(2) . . ?
C5 C6 C7 117.8(3) . . ?
N1 C7 C6 127.1(3) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.5 . . ?
N1 C8 C9 112.1(2) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 115.4(2) . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 115.0(3) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C10 113.7(2) . . ?
N2 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C13 127.9(3) . . ?
N2 C12 H12 116.1 . . ?
C13 C12 H12 116.0 . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 C12 116.9(3) . . ?
C18 C13 C12 123.8(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 O4 125.6(3) . . ?
C16 C17 C18 121.6(3) . . ?
O4 C17 C18 112.6(2) . . ?
O2 C18 C13 124.3(2) . . ?
O2 C18 C17 117.0(2) . . ?
C13 C18 C17 118.6(2) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C21 C26 122.7(2) . . ?
O14 C21 C22 118.0(2) . . ?
C26 C21 C22 119.2(2) . . ?
C23 C22 O16 125.2(2) . . ?
C23 C22 C21 121.9(3) . . ?
O16 C22 C21 113.0(2) . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 118.3(3) . . ?
C21 C26 C27 123.0(2) . . ?
C25 C26 C27 118.6(3) . . ?
N6 C27 C26 128.1(3) . . ?
N6 C27 H27 115.9 . . ?
C26 C27 H27 116.0 . . ?
N6 C28 C29 114.1(2) . . ?
N6 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
N6 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 116.9(2) . . ?
C30 C29 H29A 108.1 . . ?
C28 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C28 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C31 C30 C29 115.2(3) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
N5 C31 C30 113.7(2) . . ?
N5 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
N5 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N5 C32 C33 127.3(3) . . ?
N5 C32 H32 116.4 . . ?
C33 C32 H32 116.4 . . ?
C34 C33 C38 118.7(3) . . ?
C34 C33 C32 118.0(3) . . ?
C38 C33 C32 122.9(3) . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 O15 126.0(3) . . ?
C36 C37 C38 121.4(3) . . ?
O15 C37 C38 112.5(2) . . ?
O13 C38 C33 124.5(3) . . ?
O13 C38 C37 116.8(2) . . ?
C33 C38 C37 118.6(2) . . ?
O16 C39 H39A 109.5 . . ?
O16 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
O16 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O15 C40 H40A 109.4 . . ?
O15 C40 H40B 109.4 . . ?
H40A C40 H40B 109.5 . . ?
O15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 O17 Er2 96.25(15) . . ?
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 O1 2.2581(19) . ?
Er1 O12 2.259(2) . ?
Er1 O2 2.2848(18) . ?
Er1 O5 2.406(2) . ?
Er1 O10 2.4085(19) . ?
Er1 O7 2.417(2) . ?
Er1 O8 2.498(2) . ?
Er1 O3 2.5206(19) . ?
Er1 O4 2.580(2) . ?
Er1 N3 2.825(3) . ?
Er1 N4 2.876(2) . ?
Er1 Zn1 3.4090(4) . ?
Er2 O14 2.254(2) . ?
Er2 O13 2.2844(18) . ?
Er2 O24 2.294(2) . ?
Er2 O20 2.406(2) . ?
Er2 O22 2.415(2) . ?
Er2 O17 2.420(2) . ?
Er2 O19 2.455(2) . ?
Er2 O16 2.4941(19) . ?
Er2 O15 2.507(2) . ?
Er2 N8 2.828(3) . ?
Er2 N7 2.855(3) . ?
Er2 Zn2 3.4086(4) . ?
Zn1 O11 2.007(2) . ?
Zn1 N1 2.056(2) . ?
Zn1 O2 2.0567(19) . ?
Zn1 O1 2.0618(19) . ?
Zn1 N2 2.063(2) . ?
Zn2 O23 1.989(2) . ?
Zn2 O13 2.0492(19) . ?
Zn2 N6 2.057(2) . ?
Zn2 O14 2.0724(19) . ?
Zn2 N5 2.077(2) . ?
O1 C1 1.314(3) . ?
O2 C18 1.324(3) . ?
O3 C2 1.398(3) . ?
O3 C19 1.446(3) . ?
O4 C17 1.386(3) . ?
O4 C20 1.448(4) . ?
O13 C38 1.320(3) . ?
O14 C21 1.315(3) . ?
O16 C22 1.391(3) . ?
O16 C39 1.444(3) . ?
O15 C37 1.378(3) . ?
O15 C40 1.452(3) . ?
O5 N3 1.278(3) . ?
O7 N3 1.277(3) . ?
O6 N3 1.226(4) . ?
O10 N4 1.282(3) . ?
O8 N4 1.263(3) . ?
O9 N4 1.218(3) . ?
O22 N8 1.276(3) . ?
O20 N8 1.284(3) . ?
O21 N8 1.242(3) . ?
O19 N7 1.271(3) . ?
O18 N7 1.219(3) . ?
O23 C43 1.263(4) . ?
O24 C43 1.261(4) . ?
C44 C43 1.522(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O12 C41 1.265(4) . ?
O11 C41 1.262(3) . ?
C42 C41 1.513(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 C7 1.282(3) . ?
N1 C8 1.473(3) . ?
N2 C12 1.282(4) . ?
N2 C11 1.480(4) . ?
N5 C32 1.288(4) . ?
N5 C31 1.481(3) . ?
N6 C27 1.281(3) . ?
N6 C28 1.474(3) . ?
N7 O17 1.274(3) . ?
C43 H43 0.9800 . ?
C41 H41 0.9800 . ?
C1 C6 1.402(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.371(4) . ?
C3 C4 1.399(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.458(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.527(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.531(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.523(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.452(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(4) . ?
C13 C18 1.404(4) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.409(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.406(4) . ?
C21 C22 1.405(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.404(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.409(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.455(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.524(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.528(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.524(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.452(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.407(4) . ?
C33 C38 1.408(4) . ?
C34 C35 1.372(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.415(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O5 N3 O6 170.8(3) . . . . ?
Er1 O5 N3 O7 -7.3(3) . . . . ?
Er1 O7 N3 O6 -170.9(3) . . . . ?
Er1 O7 N3 O5 7.3(3) . . . . ?
Er1 O8 N4 O9 179.2(2) . . . . ?
Er1 O8 N4 O10 -1.5(2) . . . . ?
Er1 O10 N4 O9 -179.2(2) . . . . ?
Er1 O10 N4 O8 1.6(2) . . . . ?
Er2 O22 N8 O21 -172.1(2) . . . . ?
Er2 O22 N8 O20 7.2(2) . . . . ?
Er2 O20 N8 O21 172.1(2) . . . . ?
Er2 O20 N8 O22 -7.2(2) . . . . ?
Er2 O19 N7 O18 -174.2(3) . . . . ?
Er2 O19 N7 O17 5.9(3) . . . . ?
Zn2 O23 C43 O24 -1.3(5) . . . . ?
Zn2 O23 C43 C44 177.7(3) . . . . ?
Er2 O24 C43 O23 14.4(6) . . . . ?
Er2 O24 C43 C44 -164.6(3) . . . . ?
Zn1 O11 C41 O12 11.6(4) . . . . ?
Zn1 O11 C41 C42 -169.2(2) . . . . ?
Er1 O12 C41 O11 -26.8(5) . . . . ?
Er1 O12 C41 C42 154.0(3) . . . . ?
Zn1 O1 C1 C6 23.9(4) . . . . ?
Er1 O1 C1 C6 -173.8(2) . . . . ?
Zn1 O1 C1 C2 -157.8(2) . . . . ?
Er1 O1 C1 C2 4.6(4) . . . . ?
C19 O3 C2 C3 0.6(4) . . . . ?
Er1 O3 C2 C3 175.7(2) . . . . ?
C19 O3 C2 C1 -178.2(3) . . . . ?
Er1 O3 C2 C1 -3.1(3) . . . . ?
O1 C1 C2 C3 -179.2(3) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
O1 C1 C2 O3 -0.4(4) . . . . ?
C6 C1 C2 O3 178.0(2) . . . . ?
O3 C2 C3 C4 -176.9(3) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -2.4(5) . . . . ?
O1 C1 C6 C5 176.6(3) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
O1 C1 C6 C7 1.3(5) . . . . ?
C2 C1 C6 C7 -177.0(3) . . . . ?
C4 C5 C6 C1 3.3(5) . . . . ?
C4 C5 C6 C7 178.9(3) . . . . ?
C8 N1 C7 C6 177.9(3) . . . . ?
Zn1 N1 C7 C6 -3.3(4) . . . . ?
C1 C6 C7 N1 -12.4(5) . . . . ?
C5 C6 C7 N1 172.2(3) . . . . ?
C7 N1 C8 C9 105.0(3) . . . . ?
Zn1 N1 C8 C9 -73.9(3) . . . . ?
N1 C8 C9 C10 55.3(3) . . . . ?
C8 C9 C10 C11 53.5(3) . . . . ?
C12 N2 C11 C10 163.8(3) . . . . ?
Zn1 N2 C11 C10 -14.7(3) . . . . ?
C9 C10 C11 N2 -76.7(3) . . . . ?
C11 N2 C12 C13 170.9(3) . . . . ?
Zn1 N2 C12 C13 -10.6(4) . . . . ?
N2 C12 C13 C14 -179.9(3) . . . . ?
N2 C12 C13 C18 -6.8(5) . . . . ?
C18 C13 C14 C15 -1.4(6) . . . . ?
C12 C13 C14 C15 172.1(4) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 O4 -177.0(3) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C20 O4 C17 C16 3.1(4) . . . . ?
Er1 O4 C17 C16 178.6(3) . . . . ?
C20 O4 C17 C18 -173.6(3) . . . . ?
Er1 O4 C17 C18 1.9(3) . . . . ?
Zn1 O2 C18 C13 15.1(4) . . . . ?
Er1 O2 C18 C13 -178.8(2) . . . . ?
Zn1 O2 C18 C17 -168.80(18) . . . . ?
Er1 O2 C18 C17 -2.7(3) . . . . ?
C14 C13 C18 O2 177.4(3) . . . . ?
C12 C13 C18 O2 4.4(4) . . . . ?
C14 C13 C18 C17 1.4(4) . . . . ?
C12 C13 C18 C17 -171.6(3) . . . . ?
C16 C17 C18 O2 -176.8(3) . . . . ?
O4 C17 C18 O2 0.1(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
O4 C17 C18 C13 176.4(2) . . . . ?
Zn2 O14 C21 C26 -22.4(4) . . . . ?
Er2 O14 C21 C26 176.6(2) . . . . ?
Zn2 O14 C21 C22 159.07(19) . . . . ?
Er2 O14 C21 C22 -1.9(4) . . . . ?
C39 O16 C22 C23 0.5(4) . . . . ?
Er2 O16 C22 C23 -175.8(2) . . . . ?
C39 O16 C22 C21 -179.5(2) . . . . ?
Er2 O16 C22 C21 4.2(3) . . . . ?
O14 C21 C22 C23 178.1(3) . . . . ?
C26 C21 C22 C23 -0.4(4) . . . . ?
O14 C21 C22 O16 -1.8(4) . . . . ?
C26 C21 C22 O16 179.6(2) . . . . ?
O16 C22 C23 C24 179.7(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
O14 C21 C26 C25 -177.6(3) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
O14 C21 C26 C27 -1.6(4) . . . . ?
C22 C21 C26 C27 177.0(3) . . . . ?
C24 C25 C26 C21 -0.9(5) . . . . ?
C24 C25 C26 C27 -177.0(3) . . . . ?
C28 N6 C27 C26 -176.3(3) . . . . ?
Zn2 N6 C27 C26 2.3(4) . . . . ?
C21 C26 C27 N6 12.4(5) . . . . ?
C25 C26 C27 N6 -171.6(3) . . . . ?
C27 N6 C28 C29 -110.6(3) . . . . ?
Zn2 N6 C28 C29 70.7(3) . . . . ?
N6 C28 C29 C30 -52.8(3) . . . . ?
C28 C29 C30 C31 -55.1(3) . . . . ?
C32 N5 C31 C30 -163.9(3) . . . . ?
Zn2 N5 C31 C30 14.6(3) . . . . ?
C29 C30 C31 N5 75.8(3) . . . . ?
C31 N5 C32 C33 -170.3(3) . . . . ?
Zn2 N5 C32 C33 11.3(4) . . . . ?
N5 C32 C33 C34 -178.1(3) . . . . ?
N5 C32 C33 C38 9.0(5) . . . . ?
C38 C33 C34 C35 0.5(5) . . . . ?
C32 C33 C34 C35 -172.6(3) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C35 C36 C37 -1.4(5) . . . . ?
C35 C36 C37 O15 178.1(3) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C40 O15 C37 C36 -11.3(4) . . . . ?
Er2 O15 C37 C36 176.0(2) . . . . ?
C40 O15 C37 C38 166.9(3) . . . . ?
Er2 O15 C37 C38 -5.7(3) . . . . ?
Zn2 O13 C38 C33 -18.5(4) . . . . ?
Er2 O13 C38 C33 -176.41(19) . . . . ?
Zn2 O13 C38 C37 165.12(18) . . . . ?
Er2 O13 C38 C37 7.2(3) . . . . ?
C34 C33 C38 O13 -178.1(3) . . . . ?
C32 C33 C38 O13 -5.3(4) . . . . ?
C34 C33 C38 C37 -1.8(4) . . . . ?
C32 C33 C38 C37 171.0(2) . . . . ?
C36 C37 C38 O13 178.2(3) . . . . ?
O15 C37 C38 O13 -0.2(3) . . . . ?
C36 C37 C38 C33 1.6(4) . . . . ?
O15 C37 C38 C33 -176.7(2) . . . . ?
O18 N7 O17 Er2 174.1(3) . . . . ?
O19 N7 O17 Er2 -6.0(3) . . . . ?
