#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034060.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_7034060
loop_
_publ_author_name
'Tziotzi, Thomais G.'
'Kalofolias, Dimitris A.'
'Tzimopoulos, Demetrios I.'
'Siczek, Milosz'
'Lis, Tadeusz'
'Inglis, Ross'
'Milios, Constantinos J.'
_publ_section_title
;
 A family of [Mn(III)6Ln(III)2] rod-like clusters.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6082
_journal_page_last               6088
_journal_paper_doi               10.1039/c5dt00300h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C90 H96 Er2 Mn6 N12 O42, 6(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C102 H115 Er2 Mn6 N18 O42.5'
_chemical_formula_weight         2937.27
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.99(3)
_cell_angle_beta                 108.18(3)
_cell_angle_gamma                111.68(4)
_cell_formula_units_Z            1
_cell_length_a                   13.514(4)
_cell_length_b                   14.234(5)
_cell_length_c                   16.827(5)
_cell_measurement_reflns_used    7736
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.80
_cell_volume                     2825.3(19)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Kuma KM-4-CCD κ-geometry'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.1754
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35579
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.561
_diffrn_reflns_theta_min         2.804
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis PRO, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
 derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             1479
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         13963
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0150P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7765
_reflns_number_total             13963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00300h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7034059--7034060.cif.'
_cod_original_cell_volume        2825.3(18)
_cod_original_formula_sum        'C102 H115 Er2 Mn6 N18 O42.50'
_cod_database_code               7034060
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.897
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Er Er 0.67450(2) 0.63798(3) 0.66263(2) 0.02239(9) Uani 1 1 d . . . . .
Mn1 Mn 0.49645(7) 0.45893(7) 0.74813(5) 0.0228(2) Uani 1 1 d . . . . .
Mn2 Mn 0.67152(7) 0.39800(7) 0.68157(5) 0.0221(2) Uani 1 1 d . . . . .
Mn3 Mn 0.42407(7) 0.42020(7) 0.55136(5) 0.0207(2) Uani 1 1 d . . . . .
O1 O 0.5593(3) 0.4538(3) 0.6489(2) 0.0199(9) Uani 1 1 d . . . . .
O2 O 0.5132(3) 0.5905(3) 0.5367(2) 0.0192(9) Uani 1 1 d . . . . .
H2 H 0.4737 0.6272 0.5299 0.023 Uiso 1 1 calc R U . . .
O1A O 0.4115(3) 0.3226(3) 0.7537(2) 0.0246(10) Uani 1 1 d . . . . .
C1A C 0.3175(5) 0.3433(5) 0.8493(4) 0.0257(16) Uani 1 1 d . . . . .
C2A C 0.3424(5) 0.2831(5) 0.7960(4) 0.0282(16) Uani 1 1 d . . . . .
C3A C 0.2896(5) 0.1732(5) 0.7858(4) 0.0300(16) Uani 1 1 d . . . . .
H3A H 0.3028 0.1326 0.7481 0.036 Uiso 1 1 calc R U . . .
C4A C 0.2216(5) 0.1284(5) 0.8299(4) 0.0349(18) Uani 1 1 d . . . . .
H4A H 0.1896 0.0558 0.8234 0.042 Uiso 1 1 calc R U . . .
C5A C 0.1262(5) 0.1323(5) 0.9302(4) 0.0335(17) Uani 1 1 d . . . . .
H5A H 0.0961 0.0597 0.9235 0.040 Uiso 1 1 calc R U . . .
C6A C 0.1007(5) 0.1839(6) 0.9836(4) 0.0345(18) Uani 1 1 d . . . . .
H6A H 0.0546 0.1478 1.0147 0.041 Uiso 1 1 calc R U . . .
C7A C 0.1422(5) 0.2898(6) 0.9930(4) 0.0324(17) Uani 1 1 d . . . . .
H7A H 0.1239 0.3267 1.0299 0.039 Uiso 1 1 calc R U . . .
C8A C 0.2099(5) 0.3406(6) 0.9484(4) 0.0305(16) Uani 1 1 d . . . . .
H8A H 0.2368 0.4131 0.9543 0.037 Uiso 1 1 calc R U . . .
C9A C 0.2409(5) 0.2900(5) 0.8946(4) 0.0261(16) Uani 1 1 d . . . . .
C10A C 0.1956(5) 0.1823(5) 0.8845(4) 0.0258(15) Uani 1 1 d . . . . .
C11A C 0.3650(5) 0.4517(5) 0.8603(4) 0.0233(15) Uani 1 1 d . . . . .
H11A H 0.3440 0.4865 0.8967 0.028 Uiso 1 1 calc R U . . .
N1A N 0.4342(4) 0.5069(4) 0.8253(3) 0.0212(12) Uani 1 1 d . . . . .
C12A C 0.4716(5) 0.6200(5) 0.8369(4) 0.0231(15) Uani 1 1 d . . . . .
C13A C 0.4844(5) 0.6666(5) 0.9230(4) 0.0309(16) Uani 1 1 d D . . . .
H13B H 0.5438 0.6539 0.9667 0.046 Uiso 1 1 d R U . A .
H13C H 0.5053 0.7405 0.9247 0.046 Uiso 1 1 d R U . . .
H13L H 0.4125 0.6356 0.9334 0.046 Uiso 0.873(7) 1 d R U P . .
O13A O 0.378(2) 0.667(3) 0.925(2) 0.050 Uiso 0.127(7) 1 d D U P A 1
H13A H 0.3626 0.6349 0.9645 0.075 Uiso 0.127(7) 1 d R U P A 1
C14A C 0.5878(5) 0.6610(5) 0.8260(4) 0.0261(15) Uani 1 1 d . . . . .
H14A H 0.6084 0.7328 0.8153 0.031 Uiso 1 1 calc R U . . .
H14B H 0.6465 0.6589 0.8779 0.031 Uiso 1 1 calc R U . . .
O14A O 0.5811(3) 0.5985(3) 0.7562(2) 0.0261(10) Uani 1 1 d . . . . .
C15A C 0.3866(5) 0.6443(5) 0.7643(4) 0.0266(15) Uani 1 1 d D . . . .
H15A H 0.4095 0.7193 0.7687 0.032 Uiso 1 1 d R U . . .
H15I H 0.3875 0.6193 0.7093 0.032 Uiso 1 1 d R U . . .
H15J H 0.3122 0.6162 0.7716 0.032 Uiso 0.127(7) 1 d R U P . .
O15A O 0.2745(4) 0.5980(4) 0.7672(3) 0.0339(16) Uani 0.873(7) 1 d D . P . .
H15D H 0.2594 0.6378 0.7975 0.051 Uiso 0.873(7) 1 d R U P . .
O1B O 0.5691(3) 0.2625(3) 0.6805(2) 0.0264(10) Uani 1 1 d . . . . .
C1B C 0.6979(5) 0.1932(5) 0.7638(4) 0.0283(16) Uani 1 1 d . . . . .
C2B C 0.5912(5) 0.1905(5) 0.7196(4) 0.0241(15) Uani 1 1 d . . . . .
C3B C 0.4929(5) 0.0990(5) 0.7108(4) 0.0349(17) Uani 1 1 d . . . . .
H3B H 0.4200 0.0963 0.6788 0.042 Uiso 1 1 calc R U . . .
C4B C 0.5014(6) 0.0163(5) 0.7471(4) 0.0374(18) Uani 1 1 d . . . . .
H4B H 0.4352 -0.0432 0.7402 0.045 Uiso 1 1 calc R U . . .
C5B C 0.6160(6) -0.0623(6) 0.8376(4) 0.048(2) Uani 1 1 d . . . . .
H5B H 0.5489 -0.1155 0.8388 0.058 Uiso 1 1 calc R U . . .
C6B C 0.7218(7) -0.0660(6) 0.8785(5) 0.065(3) Uani 1 1 d . . . . .
H6B H 0.7263 -0.1225 0.9063 0.079 Uiso 1 1 calc R U . . .
C7B C 0.8205(6) 0.0133(6) 0.8784(5) 0.050(2) Uani 1 1 d . . . . .
H7B H 0.8920 0.0094 0.9035 0.060 Uiso 1 1 calc R U . . .
C8B C 0.8138(6) 0.0957(6) 0.8423(5) 0.050(2) Uani 1 1 d . . . . .
H8B H 0.8820 0.1502 0.8445 0.060 Uiso 1 1 calc R U . . .
C9B C 0.7087(5) 0.1048(5) 0.8010(4) 0.0328(17) Uani 1 1 d . . . . .
C10B C 0.6096(6) 0.0192(5) 0.7953(4) 0.0342(17) Uani 1 1 d . . . . .
C11B C 0.7983(5) 0.2832(5) 0.7727(4) 0.0261(15) Uani 1 1 d . . . . .
H11B H 0.8690 0.2795 0.8020 0.031 Uiso 1 1 calc R U . . .
N1B N 0.8024(4) 0.3670(4) 0.7453(3) 0.0224(12) Uani 1 1 d . . . . .
C12B C 0.9129(5) 0.4565(5) 0.7640(4) 0.0270(15) Uani 1 1 d . . . . .
C13B C 1.0042(5) 0.4597(6) 0.8458(4) 0.044(2) Uani 1 1 d D . . . .
H13E H 1.0754 0.5171 0.8515 0.066 Uiso 1 1 d R U . B .
H13F H 1.0155 0.3956 0.8449 0.066 Uiso 1 1 d R U . . .
H13G H 0.9805 0.4687 0.8939 0.066 Uiso 0.828(8) 1 d R U P . .
O13B O 0.966(2) 0.445(2) 0.9153(14) 0.050 Uiso 0.172(8) 1 d D U P B 2
H13H H 0.8973 0.4358 0.8998 0.075 Uiso 0.172(8) 1 d R U P B 2
C14B C 0.8833(5) 0.5501(5) 0.7708(4) 0.0338(17) Uani 1 1 d . . . . .
H14C H 0.8740 0.5595 0.8261 0.041 Uiso 1 1 calc R U . . .
H14D H 0.9456 0.6123 0.7670 0.041 Uiso 1 1 calc R U . . .
O14B O 0.7782(3) 0.5348(3) 0.7022(2) 0.0246(10) Uani 1 1 d . . . . .
C15B C 0.9475(5) 0.4508(5) 0.6870(4) 0.0345(17) Uani 1 1 d D . . . .
H15E H 0.9650 0.3894 0.6844 0.041 Uiso 1 1 d R U . . .
H15F H 0.8822 0.4419 0.6355 0.041 Uiso 1 1 d R U . . .
H15G H 1.0165 0.5121 0.6941 0.052 Uiso 0.172(8) 1 d R U P . .
O15B O 1.0403(4) 0.5360(4) 0.6855(3) 0.0441(19) Uani 0.828(8) 1 d D . P . .
H15B H 1.1125 0.5582 0.7101 0.066 Uiso 0.828(8) 1 d R U P . .
O1C O 0.6639(3) 0.3509(3) 0.5512(2) 0.0245(10) Uani 1 1 d . . . . .
C1C C 0.7448(5) 0.3006(5) 0.4596(4) 0.0222(14) Uani 1 1 d . . . . .
C2C C 0.6862(5) 0.2799(5) 0.5192(4) 0.0251(15) Uani 1 1 d . . . . .
C3C C 0.6528(5) 0.1806(5) 0.5414(4) 0.0290(16) Uani 1 1 d . . . . .
H3C H 0.6095 0.1644 0.5780 0.035 Uiso 1 1 calc R U . . .
C4C C 0.6801(5) 0.1083(5) 0.5126(4) 0.0314(16) Uani 1 1 d . . . . .
H4C H 0.6581 0.0434 0.5310 0.038 Uiso 1 1 calc R U . . .
C5C C 0.7733(6) 0.0513(5) 0.4283(4) 0.0387(18) Uani 1 1 d . . . . .
H5C H 0.7575 -0.0113 0.4508 0.046 Uiso 1 1 calc R U . . .
C6C C 0.8268(6) 0.0671(6) 0.3703(5) 0.047(2) Uani 1 1 d . . . . .
H6C H 0.8495 0.0165 0.3537 0.057 Uiso 1 1 calc R U . . .
C7C C 0.8483(5) 0.1575(6) 0.3352(5) 0.0392(18) Uani 1 1 d . . . . .
H7C H 0.8819 0.1672 0.2924 0.047 Uiso 1 1 calc R U . . .
C8C C 0.8205(5) 0.2322(5) 0.3631(4) 0.0346(17) Uani 1 1 d . . . . .
H8C H 0.8363 0.2939 0.3394 0.042 Uiso 1 1 calc R U . . .
C9C C 0.7698(5) 0.2211(5) 0.4248(4) 0.0269(15) Uani 1 1 d . . . . .
C10C C 0.7407(5) 0.1262(5) 0.4557(4) 0.0295(16) Uani 1 1 d . . . . .
C11C C 0.7912(5) 0.3993(5) 0.4416(4) 0.0246(15) Uani 1 1 d . . . . .
H11C H 0.8312 0.4100 0.4028 0.030 Uiso 1 1 calc R U . . .
N1C N 0.7823(4) 0.4786(4) 0.4758(3) 0.0295(13) Uani 1 1 d . . . . .
H1C H 0.7452 0.4653 0.5116 0.035 Uiso 1 1 calc R U . . .
C12C C 0.8260(5) 0.5870(5) 0.4624(4) 0.0216(14) Uani 1 1 d . . . . .
C13C C 0.9485(5) 0.6211(5) 0.4656(4) 0.0300(16) Uani 1 1 d . . . . .
H13I H 0.9959 0.6160 0.5215 0.045 Uiso 1 1 calc R U . . .
H13J H 0.9761 0.6921 0.4551 0.045 Uiso 1 1 calc R U . . .
H13K H 0.9523 0.5770 0.4221 0.045 Uiso 1 1 calc R U . . .
C14C C 0.7527(4) 0.5970(5) 0.3773(3) 0.0209(14) Uani 1 1 d . . . . .
H14E H 0.7734 0.6703 0.3716 0.025 Uiso 1 1 calc R U . . .
H14F H 0.7664 0.5640 0.3319 0.025 Uiso 1 1 calc R U . . .
O14C O 0.6352(3) 0.5505(3) 0.3678(2) 0.0227(10) Uani 1 1 d . . . . .
C15C C 0.8201(5) 0.6463(5) 0.5355(4) 0.0232(15) Uani 1 1 d . . . . .
H15K H 0.8760 0.6434 0.5889 0.028 Uiso 1 1 calc R U . . .
H1HL H 0.8407 0.7188 0.5274 0.028 Uiso 1 1 calc R U . . .
O15C O 0.7121(3) 0.6074(3) 0.5423(2) 0.0210(10) Uani 1 1 d . . . . .
O1W O 0.3663(3) 0.2539(3) 0.5645(2) 0.0258(10) Uani 1 1 d . . . . .
H1W1 H 0.4218 0.2469 0.6025 0.039 Uiso 1 1 d R U . . .
H2W1 H 0.3567 0.2249 0.5159 0.039 Uiso 1 1 d R U . . .
O11 O 0.8789(3) 0.7556(3) 0.6990(2) 0.0274(10) Uani 1 1 d . . . . .
O21 O 0.8000(3) 0.7514(3) 0.7924(3) 0.0343(11) Uani 1 1 d . . . . .
N1 N 0.8869(5) 0.7902(4) 0.7716(3) 0.0304(13) Uani 1 1 d . . . . .
O31 O 0.9742(4) 0.8573(4) 0.8195(3) 0.0404(12) Uani 1 1 d . . . . .
O12 O 0.6990(4) 0.8017(3) 0.6074(3) 0.0314(11) Uani 1 1 d . . . . .
O22 O 0.5764(4) 0.7561(4) 0.6699(3) 0.0362(12) Uani 1 1 d . . . . .
N2 N 0.6258(5) 0.8217(5) 0.6294(3) 0.0330(14) Uani 1 1 d . . . . .
O32 O 0.6023(4) 0.8952(4) 0.6115(3) 0.0549(15) Uani 1 1 d . . . . .
O13 O 0.6549(3) 0.4420(3) 0.8160(2) 0.0324(11) Uani 1 1 d . . . . .
N3 N 0.6762(5) 0.4159(4) 0.8917(3) 0.0333(14) Uani 1 1 d . . . . .
O23 O 0.6116(4) 0.4172(4) 0.9298(3) 0.0470(14) Uani 1 1 d . . . . .
O33 O 0.7584(5) 0.3954(5) 0.9200(3) 0.079(2) Uani 1 1 d . . . . .
N4 N -0.0024(6) 0.2231(7) 0.7055(5) 0.077(2) Uani 1 1 d . . . . .
C1 C -0.0404(7) 0.1372(8) 0.6932(6) 0.056(2) Uani 1 1 d . . . . .
C2 C -0.0878(8) 0.0293(7) 0.6761(7) 0.092(4) Uani 1 1 d . . . . .
H2A H -0.1600 0.0027 0.6863 0.138 Uiso 1 1 calc R U . . .
H2B H -0.0354 0.0028 0.7131 0.138 Uiso 1 1 calc R U . . .
H2C H -0.1007 0.0075 0.6168 0.138 Uiso 1 1 calc R U . . .
N5 N 0.2216(7) 0.7172(6) 0.8593(5) 0.083(3) Uani 1 1 d . . . . .
C3 C 0.1953(7) 0.7506(7) 0.9062(6) 0.061(3) Uani 1 1 d . . . . .
C4 C 0.1659(9) 0.7991(9) 0.9692(6) 0.105(4) Uani 1 1 d . . . . .
H4D H 0.1394 0.7495 1.0053 0.158 Uiso 1 1 calc R U . . .
H4E H 0.1058 0.8220 0.9397 0.158 Uiso 1 1 calc R U . . .
H4F H 0.2331 0.8581 1.0041 0.158 Uiso 1 1 calc R U . . .
N6 N 0.3650(9) -0.0186(9) 0.9157(9) 0.158(6) Uani 1 1 d . . . . .
C5 C 0.4382(10) 0.0550(10) 0.9278(7) 0.090(4) Uani 1 1 d . . . . .
C6 C 0.5288(9) 0.1503(9) 0.9370(6) 0.090(3) Uani 1 1 d . . . . .
H6D H 0.5745 0.1431 0.9040 0.135 Uiso 1 1 calc R U . . .
H6E H 0.5763 0.1723 0.9968 0.135 Uiso 1 1 calc R U . . .
H6F H 0.4982 0.2014 0.9165 0.135 Uiso 1 1 calc R U . . .
O2W O 0.953(3) 0.916(3) 0.479(2) 0.148(14) Uani 0.25 1 d . . P . .
H1W2 H 0.9823 0.9770 0.4724 0.222 Uiso 0.25 1 d R U P . .
H2W2 H 0.8951 0.8794 0.4373 0.222 Uiso 0.25 1 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O14A Er O15C 154.99(14) . .
O14A Er O14B 97.21(14) . .
O15C Er O14B 76.84(13) . .
O14A Er O2 97.85(13) . .
O15C Er O2 66.72(13) . .
O14B Er O2 122.02(14) . .
O14A Er O21 74.03(15) . .
O15C Er O21 129.01(14) . .
O14B Er O21 87.21(15) . .
O2 Er O21 150.67(14) . .
O14A Er O1 66.04(14) . .
O15C Er O1 89.81(14) . .
O14B Er O1 64.75(13) . .
O2 Er O1 71.45(13) . .
O21 Er O1 126.30(14) . .
O14A Er O12 118.10(15) . .
O15C Er O12 79.04(14) . .
O14B Er O12 137.96(14) . .
O2 Er O12 77.32(14) . .
O21 Er O12 81.88(15) . .
O1 Er O12 148.74(13) . .
O14A Er O11 125.01(14) . .
O15C Er O11 77.28(14) . .
O14B Er O11 74.21(14) . .
O2 Er O11 133.32(13) . .
O21 Er O11 51.73(14) . .
O1 Er O11 138.81(13) . .
O12 Er O11 67.18(14) . .
O14A Er O22 68.56(15) . .
O15C Er O22 120.84(14) . .
O14B Er O22 161.83(13) . .
O2 Er O22 72.67(14) . .
O21 Er O22 78.18(15) . .
O1 Er O22 115.90(14) . .
O12 Er O22 50.86(15) . .
O11 Er O22 104.12(15) . .
O14A Er N1 99.48(15) . .
O15C Er N1 103.34(15) . .
O14B Er N1 80.45(15) . .
O2 Er N1 149.40(14) . .
O21 Er N1 25.70(14) . .
O1 Er N1 138.95(13) . .
O12 Er N1 72.30(15) . .
O11 Er N1 26.05(13) . .
O22 Er N1 90.56(15) . .
O14A Er Mn3 130.19(10) . 2_666
O15C Er Mn3 32.67(9) . 2_666
O14B Er Mn3 101.37(10) . 2_666
O2 Er Mn3 34.16(9) . 2_666
O21 Er Mn3 151.84(11) . 2_666
O1 Er Mn3 81.08(9) . 2_666
O12 Er Mn3 73.78(11) . 2_666
O11 Er Mn3 104.50(10) . 2_666
O22 Er Mn3 96.57(10) . 2_666
N1 Er Mn3 128.89(11) . 2_666
O14A Er Mn2 81.76(11) . .
O15C Er Mn2 80.81(10) . .
O14B Er Mn2 31.93(10) . .
O2 Er Mn2 96.83(10) . .
O21 Er Mn2 109.44(11) . .
O1 Er Mn2 32.86(8) . .
O12 Er Mn2 159.71(10) . .
O11 Er Mn2 105.97(10) . .
O22 Er Mn2 146.26(11) . .
N1 Er Mn2 110.45(11) . .
Mn3 Er Mn2 90.39(4) 2_666 .
O14A Mn1 O1A 172.79(18) . .
O14A Mn1 N1A 83.4(2) . .
O1A Mn1 N1A 90.25(19) . .
O14A Mn1 O1 80.88(17) . .
O1A Mn1 O1 106.03(17) . .
N1A Mn1 O1 160.11(18) . .
O14A Mn1 O14C 95.23(16) . 2_666
O1A Mn1 O14C 88.92(16) . 2_666
N1A Mn1 O14C 96.57(17) . 2_666
O1 Mn1 O14C 72.90(14) . 2_666
O14A Mn1 O13 88.33(17) . .
O1A Mn1 O13 90.92(17) . .
N1A Mn1 O13 112.61(17) . .
O1 Mn1 O13 79.13(14) . .
O14C Mn1 O13 150.81(16) 2_666 .
O14A Mn1 Mn3 93.69(13) . .
O1A Mn1 Mn3 93.15(13) . .
N1A Mn1 Mn3 132.71(13) . .
O1 Mn1 Mn3 37.31(10) . .
O14C Mn1 Mn3 36.48(10) 2_666 .
O13 Mn1 Mn3 114.47(12) . .
O14A Mn1 Er 36.39(12) . .
O1A Mn1 Er 150.39(13) . .
N1A Mn1 Er 119.14(15) . .
O1 Mn1 Er 44.50(11) . .
O14C Mn1 Er 84.43(11) 2_666 .
O13 Mn1 Er 81.40(11) . .
Mn3 Mn1 Er 64.97(5) . .
O14B Mn2 O1 85.82(17) . .
O14B Mn2 O1B 170.50(17) . .
O1 Mn2 O1B 95.70(16) . .
O14B Mn2 N1B 85.09(19) . .
O1 Mn2 N1B 163.67(19) . .
O1B Mn2 N1B 91.13(19) . .
O14B Mn2 O1C 99.62(17) . .
O1 Mn2 O1C 97.36(15) . .
O1B Mn2 O1C 89.51(17) . .
N1B Mn2 O1C 97.52(17) . .
O14B Mn2 O13 84.57(16) . .
O1 Mn2 O13 77.29(15) . .
O1B Mn2 O13 86.62(17) . .
N1B Mn2 O13 88.36(17) . .
O1C Mn2 O13 173.03(14) . .
O14B Mn2 Er 41.11(11) . .
O1 Mn2 Er 44.77(12) . .
O1B Mn2 Er 140.03(12) . .
N1B Mn2 Er 125.38(16) . .
O1C Mn2 Er 99.83(11) . .
O13 Mn2 Er 79.61(11) . .
O14C Mn3 O15C 94.11(16) 2_666 2_666
O14C Mn3 O1 83.06(16) 2_666 .
O15C Mn3 O1 176.67(18) 2_666 .
O14C Mn3 O2 171.63(16) 2_666 2_666
O15C Mn3 O2 83.75(15) 2_666 2_666
O1 Mn3 O2 98.79(15) . 2_666
O14C Mn3 O1W 92.69(16) 2_666 .
O15C Mn3 O1W 90.31(16) 2_666 .
O1 Mn3 O1W 91.59(16) . .
O2 Mn3 O1W 95.41(16) 2_666 .
O14C Mn3 O2 95.02(16) 2_666 .
O15C Mn3 O2 95.71(15) 2_666 .
O1 Mn3 O2 82.81(15) . .
O2 Mn3 O2 77.19(17) 2_666 .
O1W Mn3 O2 169.85(14) . .
O14C Mn3 Mn1 42.65(11) 2_666 .
O15C Mn3 Mn1 136.05(12) 2_666 .
O1 Mn3 Mn1 41.48(11) . .
O2 Mn3 Mn1 140.19(11) 2_666 .
O1W Mn3 Mn1 85.48(11) . .
O2 Mn3 Mn1 95.73(10) . .
O14C Mn3 Er 134.63(11) 2_666 2_666
O15C Mn3 Er 40.64(11) 2_666 2_666
O1 Mn3 Er 142.02(12) . 2_666
O2 Mn3 Er 43.26(10) 2_666 2_666
O1W Mn3 Er 90.97(11) . 2_666
O2 Mn3 Er 88.31(10) . 2_666
Mn1 Mn3 Er 175.25(4) . 2_666
O14C Mn3 Er 85.99(12) 2_666 .
O15C Mn3 Er 136.81(13) 2_666 .
O1 Mn3 Er 41.43(12) . .
O2 Mn3 Er 90.03(12) 2_666 .
O1W Mn3 Er 132.87(10) . .
O2 Mn3 Er 41.53(9) . .
Mn1 Mn3 Er 62.39(4) . .
Er Mn3 Er 122.33(4) 2_666 .
Mn2 O1 Mn3 132.8(2) . .
Mn2 O1 Mn1 109.55(16) . .
Mn3 O1 Mn1 101.22(16) . .
Mn2 O1 Er 102.36(16) . .
Mn3 O1 Er 107.44(16) . .
Mn1 O1 Er 98.73(15) . .
Mn3 O2 Mn3 102.81(17) 2_666 .
Mn3 O2 Er 102.57(15) 2_666 .
Mn3 O2 Er 98.03(13) . .
Mn3 O2 H2 116.9 2_666 .
Mn3 O2 H2 116.9 . .
Er O2 H2 116.9 . .
C2A O1A Mn1 131.3(4) . .
C11A C1A C2A 122.2(6) . .
C11A C1A C9A 119.7(6) . .
C2A C1A C9A 118.1(6) . .
O1A C2A C1A 123.2(6) . .
O1A C2A C3A 117.1(6) . .
C1A C2A C3A 119.7(6) . .
C4A C3A C2A 119.8(7) . .
C4A C3A H3A 120.1 . .
C2A C3A H3A 120.1 . .
C3A C4A C10A 123.7(7) . .
C3A C4A H4A 118.2 . .
C10A C4A H4A 118.2 . .
C6A C5A C10A 122.0(7) . .
C6A C5A H5A 119.0 . .
C10A C5A H5A 119.0 . .
C5A C6A C7A 119.8(6) . .
C5A C6A H6A 120.1 . .
C7A C6A H6A 120.1 . .
C8A C7A C6A 119.2(7) . .
C8A C7A H7A 120.4 . .
C6A C7A H7A 120.4 . .
C7A C8A C9A 122.6(7) . .
C7A C8A H8A 118.7 . .
C9A C8A H8A 118.7 . .
C8A C9A C10A 117.2(6) . .
C8A C9A C1A 123.4(6) . .
C10A C9A C1A 119.4(6) . .
C4A C10A C5A 121.5(7) . .
C4A C10A C9A 119.3(6) . .
C5A C10A C9A 119.1(6) . .
N1A C11A C1A 125.6(6) . .
N1A C11A H11A 117.2 . .
C1A C11A H11A 117.2 . .
C11A N1A C12A 120.4(5) . .
C11A N1A Mn1 127.4(5) . .
C12A N1A Mn1 112.1(4) . .
N1A C12A C13A 114.4(5) . .
N1A C12A C14A 105.0(5) . .
C13A C12A C14A 108.7(5) . .
N1A C12A C15A 106.5(5) . .
C13A C12A C15A 112.5(5) . .
C14A C12A C15A 109.4(5) . .
O13A C13A C12A 111.6(16) . .
O13A C13A H13B 129.2 . .
C12A C13A H13B 109.4 . .
O13A C13A H13C 83.5 . .
C12A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C12A C13A H13L 109.6 . .
H13B C13A H13L 109.5 . .
H13C C13A H13L 109.5 . .
C13A O13A H13A 108.7 . .
H13L O13A H13A 75.9 . .
O14A C14A C12A 108.0(5) . .
O14A C14A H14A 110.1 . .
C12A C14A H14A 110.1 . .
O14A C14A H14B 110.1 . .
C12A C14A H14B 110.1 . .
H14A C14A H14B 108.4 . .
C14A O14A Mn1 115.0(3) . .
C14A O14A Er 130.1(4) . .
Mn1 O14A Er 114.3(2) . .
O15A C15A C12A 111.1(5) . .
O15A C15A H15A 109.2 . .
C12A C15A H15A 109.2 . .
O15A C15A H15I 109.6 . .
C12A C15A H15I 109.7 . .
H15A C15A H15I 108.0 . .
C12A C15A H15J 108.3 . .
H15A C15A H15J 106.5 . .
H15I C15A H15J 115.0 . .
C15A O15A H15D 112.5 . .
H15J O15A H15D 102.4 . .
C2B O1B Mn2 128.5(4) . .
C2B C1B C11B 120.5(5) . .
C2B C1B C9B 119.7(6) . .
C11B C1B C9B 119.8(5) . .
O1B C2B C1B 126.2(5) . .
O1B C2B C3B 114.5(5) . .
C1B C2B C3B 119.2(6) . .
C4B C3B C2B 121.9(6) . .
C4B C3B H3B 119.1 . .
C2B C3B H3B 119.1 . .
C3B C4B C10B 119.7(6) . .
C3B C4B H4B 120.1 . .
C10B C4B H4B 120.1 . .
C10B C5B C6B 119.9(7) . .
C10B C5B H5B 120.1 . .
C6B C5B H5B 120.1 . .
C7B C6B C5B 120.0(7) . .
C7B C6B H6B 120.0 . .
C5B C6B H6B 120.0 . .
C8B C7B C6B 119.6(7) . .
C8B C7B H7B 120.2 . .
C6B C7B H7B 120.2 . .
C7B C8B C9B 123.0(7) . .
C7B C8B H8B 118.5 . .
C9B C8B H8B 118.5 . .
C10B C9B C8B 116.2(6) . .
C10B C9B C1B 119.1(6) . .
C8B C9B C1B 124.7(6) . .
C5B C10B C9B 120.9(6) . .
C5B C10B C4B 118.9(6) . .
C9B C10B C4B 120.3(6) . .
N1B C11B C1B 127.1(5) . .
N1B C11B H11B 116.5 . .
C1B C11B H11B 116.5 . .
C11B N1B C12B 121.1(5) . .
C11B N1B Mn2 126.2(4) . .
C12B N1B Mn2 112.6(3) . .
N1B C12B C15B 105.2(5) . .
N1B C12B C13B 114.3(5) . .
C15B C12B C13B 112.4(5) . .
N1B C12B C14B 104.3(5) . .
C15B C12B C14B 110.8(5) . .
C13B C12B C14B 109.5(6) . .
O13B C13B C12B 113.1(13) . .
O13B C13B H13E 119.4 . .
C12B C13B H13E 109.5 . .
O13B C13B H13F 94.5 . .
C12B C13B H13F 109.6 . .
H13E C13B H13F 109.5 . .
C12B C13B H13G 109.3 . .
H13E C13B H13G 109.5 . .
H13F C13B H13G 109.5 . .
C13B O13B H13H 110.0 . .
H13G O13B H13H 102.4 . .
O14B C14B C12B 109.4(5) . .
O14B C14B H14C 109.8 . .
C12B C14B H14C 109.8 . .
O14B C14B H14D 109.8 . .
C12B C14B H14D 109.8 . .
H14C C14B H14D 108.2 . .
C14B O14B Mn2 111.7(3) . .
C14B O14B Er 132.6(4) . .
Mn2 O14B Er 106.96(16) . .
O15B C15B C12B 114.8(6) . .
O15B C15B H15E 108.7 . .
C12B C15B H15E 108.6 . .
O15B C15B H15F 108.3 . .
C12B C15B H15F 108.7 . .
H15E C15B H15F 107.5 . .
C12B C15B H15G 108.2 . .
H15E C15B H15G 108.9 . .
H15F C15B H15G 114.9 . .
C15B O15B H15B 135.2 . .
H15G O15B H15B 122.7 . .
C2C O1C Mn2 133.2(3) . .
C11C C1C C2C 121.2(6) . .
C11C C1C C9C 118.2(6) . .
C2C C1C C9C 120.2(6) . .
O1C C2C C3C 121.4(6) . .
O1C C2C C1C 120.7(6) . .
C3C C2C C1C 117.9(6) . .
C4C C3C C2C 122.2(6) . .
C4C C3C H3C 118.9 . .
C2C C3C H3C 118.9 . .
C3C C4C C10C 121.9(6) . .
C3C C4C H4C 119.1 . .
C10C C4C H4C 119.1 . .
C6C C5C C10C 121.2(7) . .
C6C C5C H5C 119.4 . .
C10C C5C H5C 119.4 . .
C5C C6C C7C 120.2(7) . .
C5C C6C H6C 119.9 . .
C7C C6C H6C 119.9 . .
C8C C7C C6C 119.2(7) . .
C8C C7C H7C 120.4 . .
C6C C7C H7C 120.4 . .
C7C C8C C9C 122.6(7) . .
C7C C8C H8C 118.7 . .
C9C C8C H8C 118.7 . .
C8C C9C C10C 117.8(6) . .
C8C C9C C1C 124.3(6) . .
C10C C9C C1C 117.8(6) . .
C4C C10C C5C 121.6(6) . .
C4C C10C C9C 119.7(6) . .
C5C C10C C9C 118.7(6) . .
N1C C11C C1C 123.1(6) . .
N1C C11C H11C 118.4 . .
C1C C11C H11C 118.4 . .
C11C N1C C12C 129.2(5) . .
C11C N1C H1C 115.4 . .
C12C N1C H1C 115.4 . .
N1C C12C C14C 108.9(5) . .
N1C C12C C15C 104.9(5) . .
C14C C12C C15C 112.7(5) . .
N1C C12C C13C 109.9(5) . .
C14C C12C C13C 110.0(5) . .
C15C C12C C13C 110.3(5) . .
C12C C13C H13I 109.5 . .
C12C C13C H13J 109.5 . .
H13I C13C H13J 109.5 . .
C12C C13C H13K 109.5 . .
H13I C13C H13K 109.5 . .
H13J C13C H13K 109.5 . .
O14C C14C C12C 111.0(4) . .
O14C C14C H14E 109.4 . .
C12C C14C H14E 109.4 . .
O14C C14C H14F 109.4 . .
C12C C14C H14F 109.4 . .
H14E C14C H14F 108.0 . .
C14C O14C Mn3 123.2(3) . 2_666
C14C O14C Mn1 122.0(3) . 2_666
Mn3 O14C Mn1 100.87(16) 2_666 2_666
O15C C15C C12C 112.2(5) . .
O15C C15C H15K 109.2 . .
C12C C15C H15K 109.2 . .
O15C C15C H1HL 109.2 . .
C12C C15C H1HL 109.2 . .
H15K C15C H1HL 107.9 . .
C15C O15C Mn3 123.3(3) . 2_666
C15C O15C Er 124.3(3) . .
Mn3 O15C Er 106.69(16) 2_666 .
Mn3 O1W H1W1 106.5 . .
Mn3 O1W H2W1 103.3 . .
H1W1 O1W H2W1 109.6 . .
N1 O11 Er 93.4(3) . .
N1 O21 Er 98.4(4) . .
O31 N1 O21 121.5(5) . .
O31 N1 O11 122.2(5) . .
O21 N1 O11 116.3(5) . .
O31 N1 Er 176.6(4) . .
O21 N1 Er 55.9(3) . .
O11 N1 Er 60.5(3) . .
N2 O12 Er 98.6(4) . .
N2 O22 Er 96.3(4) . .
O32 N2 O22 122.5(6) . .
O32 N2 O12 123.3(6) . .
O22 N2 O12 114.2(5) . .
N3 O13 Mn1 122.5(4) . .
N3 O13 Mn2 138.1(4) . .
Mn1 O13 Mn2 90.00(14) . .
O33 N3 O23 125.1(5) . .
O33 N3 O13 118.1(6) . .
O23 N3 O13 116.8(5) . .
N4 C1 C2 178.7(11) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N5 C3 C4 177.2(11) . .
C3 C4 H4D 109.5 . .
C3 C4 H4E 109.5 . .
H4D C4 H4E 109.5 . .
C3 C4 H4F 109.5 . .
H4D C4 H4F 109.5 . .
H4E C4 H4F 109.5 . .
N6 C5 C6 175.8(14) . .
C5 C6 H6D 109.5 . .
C5 C6 H6E 109.5 . .
H6D C6 H6E 109.5 . .
C5 C6 H6F 109.5 . .
H6D C6 H6F 109.5 . .
H6E C6 H6F 109.5 . .
H1W2 O2W H2W2 113.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er O14A 2.266(4) .
Er O15C 2.307(4) .
Er O14B 2.353(4) .
Er O2 2.383(4) .
Er O21 2.408(4) .
Er O1 2.468(4) .
Er O12 2.470(4) .
Er O11 2.510(4) .
Er O22 2.518(4) .
Er N1 2.878(6) .
Er Mn3 3.3933(16) 2_666
Er Mn2 3.4228(16) .
Mn1 O14A 1.868(4) .
Mn1 O1A 1.876(4) .
Mn1 N1A 1.984(5) .
Mn1 O1 2.108(4) .
Mn1 O14C 2.153(4) 2_666
Mn1 O13 2.193(4) .
Mn1 Mn3 3.1212(17) .
Mn2 O14B 1.893(4) .
Mn2 O1 1.901(4) .
Mn2 O1B 1.909(4) .
Mn2 N1B 1.970(5) .
Mn2 O1C 2.243(4) .
Mn2 O13 2.435(4) .
Mn3 O14C 1.889(4) 2_666
Mn3 O15C 1.912(4) 2_666
Mn3 O1 1.929(4) .
Mn3 O2 1.952(4) 2_666
Mn3 O1W 2.241(4) .
Mn3 O2 2.331(4) .
Mn3 Er 3.3934(16) 2_666
O2 Mn3 1.952(4) 2_666
O2 H2 0.8600 .
O1A C2A 1.317(7) .
C1A C11A 1.417(9) .
C1A C2A 1.424(9) .
C1A C9A 1.470(8) .
C2A C3A 1.440(9) .
C3A C4A 1.345(8) .
C3A H3A 0.9500 .
C4A C10A 1.391(9) .
C4A H4A 0.9500 .
C5A C6A 1.350(9) .
C5A C10A 1.398(8) .
C5A H5A 0.9500 .
C6A C7A 1.386(9) .
C6A H6A 0.9500 .
C7A C8A 1.373(8) .
C7A H7A 0.9500 .
C8A C9A 1.396(8) .
C8A H8A 0.9500 .
C9A C10A 1.409(9) .
C11A N1A 1.286(7) .
C11A H11A 0.9500 .
N1A C12A 1.488(8) .
C12A C13A 1.514(8) .
C12A C14A 1.532(8) .
C12A C15A 1.538(8) .
C13A O13A 1.447(19) .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C13A H13L 0.9800 .
O13A H13L 0.7346 .
O13A H13A 0.8400 .
C14A O14A 1.420(7) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A O15A 1.429(7) .
C15A H15A 0.9899 .
C15A H15I 0.9900 .
C15A H15J 0.9843 .
O15A H15J 0.4588 .
O15A H15D 0.8728 .
O1B C2B 1.304(6) .
C1B C2B 1.387(8) .
C1B C11B 1.445(8) .
C1B C9B 1.450(8) .
C2B C3B 1.440(8) .
C3B C4B 1.362(8) .
C3B H3B 0.9500 .
C4B C10B 1.417(8) .
C4B H4B 0.9500 .
C5B C10B 1.388(9) .
C5B C6B 1.401(9) .
C5B H5B 0.9500 .
C6B C7B 1.393(10) .
C6B H6B 0.9500 .
C7B C8B 1.349(9) .
C7B H7B 0.9500 .
C8B C9B 1.428(9) .
C8B H8B 0.9500 .
C9B C10B 1.413(9) .
C11B N1B 1.274(7) .
C11B H11B 0.9500 .
N1B C12B 1.496(8) .
C12B C15B 1.519(8) .
C12B C13B 1.522(8) .
C12B C14B 1.537(9) .
C13B O13B 1.408(17) .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C13B H13G 0.9800 .
O13B H13G 0.5296 .
O13B H13H 0.8400 .
C14B O14B 1.462(7) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B O15B 1.393(7) .
C15B H15E 0.9900 .
C15B H15F 0.9900 .
C15B H15G 0.9853 .
O15B H15G 0.4363 .
O15B H15B 0.8599 .
O1C C2C 1.308(7) .
C1C C11C 1.393(8) .
C1C C2C 1.433(8) .
C1C C9C 1.456(8) .
C2C C3C 1.412(8) .
C3C C4C 1.344(9) .
C3C H3C 0.9500 .
C4C C10C 1.412(9) .
C4C H4C 0.9500 .
C5C C6C 1.362(9) .
C5C C10C 1.414(9) .
C5C H5C 0.9500 .
C6C C7C 1.395(9) .
C6C H6C 0.9500 .
C7C C8C 1.371(9) .
C7C H7C 0.9500 .
C8C C9C 1.393(8) .
C8C H8C 0.9500 .
C9C C10C 1.418(8) .
C11C N1C 1.319(7) .
C11C H11C 0.9500 .
N1C C12C 1.483(7) .
N1C H1C 0.8800 .
C12C C14C 1.511(7) .
C12C C15C 1.520(8) .
C12C C13C 1.526(8) .
C13C H13I 0.9800 .
C13C H13J 0.9800 .
C13C H13K 0.9800 .
C14C O14C 1.431(6) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
O14C Mn3 1.890(4) 2_666
O14C Mn1 2.153(4) 2_666
C15C O15C 1.399(6) .
C15C H15K 0.9900 .
C15C H1HL 0.9900 .
O15C Mn3 1.912(4) 2_666
O1W H1W1 0.8598 .
O1W H2W1 0.8601 .
O11 N1 1.266(6) .
O21 N1 1.261(6) .
N1 O31 1.225(6) .
O12 N2 1.277(6) .
O22 N2 1.275(6) .
N2 O32 1.218(7) .
O13 N3 1.308(6) .
N3 O33 1.208(6) .
N3 O23 1.239(6) .
N4 C1 1.123(10) .
C1 C2 1.413(12) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
N5 C3 1.123(10) .
C3 C4 1.482(13) .
C4 H4D 0.9800 .
C4 H4E 0.9800 .
C4 H4F 0.9800 .
N6 C5 1.104(12) .
C5 C6 1.418(14) .
C6 H6D 0.9800 .
C6 H6E 0.9800 .
C6 H6F 0.9800 .
O2W H1W2 0.8349 .
O2W H2W2 0.8504 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O1C 0.86 2.07 2.814(5) 144.6 2_666
C11A H11A O13A 0.95 2.44 3.15(4) 131.7 .
O13A H13A O23 0.84 1.92 2.72(4) 158.2 2_667
C14A H14A O22 0.99 2.40 2.963(7) 115.4 .
C15A H15I O14C 0.99 2.59 3.390(8) 137.6 2_666
O15A H15D N5 0.87 1.83 2.700(9) 177.6 .
O13B H13H N1B 0.84 2.50 2.90(3) 110.4 .
O13B H13H O33 0.84 1.89 2.66(3) 150.8 .
C15B H15E N4 0.99 2.57 3.549(10) 167.8 1_655
O15B H15B O15A 0.86 1.95 2.804(7) 175.7 1_655
C3C H3C O1B 0.95 2.51 3.263(8) 136.3 .
C11C H11C O15B 0.95 2.54 3.487(8) 171.1 2_766
C13C H13K O15B 0.98 2.45 3.431(9) 178.9 2_766
C14C H14F O15A 0.99 2.60 3.494(8) 150.5 2_666
O1W H1W1 O1B 0.86 1.94 2.783(5) 165.8 .
O1W H2W1 O12 0.86 1.95 2.754(6) 155.2 2_666
O1W H2W1 N2 0.86 2.63 3.464(7) 165.2 2_666
C4 H4E O31 0.98 2.44 3.365(11) 157.1 1_455
C6 H6E O13A 0.98 2.39 3.05(4) 124.1 2_667
N1C H1C O1C 0.88 1.86 2.584(6) 137.7 .
