#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:42:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179390 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/87/4328782.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_4328782
loop_
_publ_author_name
'Kirstin Hallier'
'Małgorzata Hołyńska'
'Mathieu Rouzières'
'Rodolphe Clérac'
'Stefanie Dehnen'
_publ_section_title
;
 Structure and Properties of New Mixed-Valent [MnIII2MnIV3LnIII5O5]
 Complexes (LnIII= TmIII, LuIII, and YbIII)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3929
_journal_page_last               3931
_journal_paper_doi               10.1021/ic202443u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C80 H94 Lu5 Mn5 N9 O32, 2(C H4 O), 2(Cl)'
_chemical_formula_sum            'C82 H102 Cl2 Lu5 Mn5 N9 O34'
_chemical_formula_weight         2978.18
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.797(4)
_cell_length_b                   22.994(5)
_cell_length_c                   16.920(4)
_cell_measurement_reflns_used    11064
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      1.26
_cell_volume                     5116(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  IPDS2t
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2966
_diffrn_reflns_av_sigmaI/netI    0.5284
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    5.502
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe, X-area ver. 1.54'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_description       block
_exptl_crystal_F_000             2886
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.17
_refine_diff_density_rms         0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         11049
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.3381
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.2275
_reflns_number_gt                2219
_reflns_number_total             11049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202443u_si_003.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4328782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1M C 0.682(6) 0.584(4) 0.659(5) 0.07(3) Uiso 0.42(3) 1 d PD A 1
H1M1 H 0.7359 0.5804 0.7121 0.111 Uiso 0.42(3) 1 calc PR A 1
H1M2 H 0.6388 0.5495 0.6496 0.111 Uiso 0.42(3) 1 calc PR A 1
H1M3 H 0.6412 0.6187 0.6600 0.111 Uiso 0.42(3) 1 calc PR A 1
O1M O 0.721(6) 0.589(4) 0.603(5) 0.15(3) Uiso 0.42(3) 1 d PD A 1
H1M H 0.7497 0.6210 0.6069 0.220 Uiso 0.42(3) 1 calc PR A 1
C2M C 0.769(4) 0.498(2) 0.761(3) 0.059(16) Uiso 0.58(3) 1 d P A 2
H2M1 H 0.7784 0.5262 0.7201 0.088 Uiso 0.58(3) 1 calc PR A 2
H2M2 H 0.6986 0.4994 0.7618 0.088 Uiso 0.58(3) 1 calc PR A 2
H2M3 H 0.7853 0.4590 0.7459 0.088 Uiso 0.58(3) 1 calc PR A 2
O2M O 0.833(4) 0.512(2) 0.838(3) 0.114(19) Uiso 0.58(3) 1 d P A 2
H2M H 0.8697 0.5404 0.8338 0.172 Uiso 0.58(3) 1 calc PR A 2
Lu1 Lu -0.12581(10) 0.67065(8) 0.30504(8) 0.0566(5) Uani 1 1 d . . 2
Lu2 Lu 0.08636(10) 0.66968(8) 0.21425(8) 0.0607(5) Uani 1 1 d . . 2
Lu3 Lu -0.14719(16) 0.7500 0.08800(11) 0.0565(7) Uani 1 2 d S . 2
Mn1 Mn 0.1061(6) 0.7500 0.4061(4) 0.056(2) Uani 1 2 d S . 2
Mn2 Mn -0.1186(4) 0.6051(2) 0.1217(3) 0.0647(17) Uani 1 1 d . . 2
Mn3 Mn 0.0962(4) 0.6161(2) 0.4000(3) 0.0655(17) Uani 1 1 d . . 2
Cl1 Cl 0.1409(11) 0.7500 0.9896(9) 0.107(4) Uani 1 2 d S B 2
Cl2 Cl 0.6557(11) 0.7500 0.4546(9) 0.107(4) Uani 1 2 d S C 2
O11 O -0.297(2) 0.7500 -0.0028(13) 0.047(8) Uani 1 2 d S . 2
O21 O -0.208(3) 0.7500 0.2516(12) 0.062(10) Uani 1 2 d S . 2
N11 N -0.272(3) 0.7500 0.1604(19) 0.0565(7) Uani 1 2 d S . 2
C11 C -0.390(4) 0.7500 0.000(3) 0.056(12) Uiso 1 2 d S . 2
C21 C -0.455(3) 0.7500 -0.087(3) 0.068(17) Uani 1 2 d S . 2
H21 H -0.4285 0.7500 -0.1332 0.081 Uiso 1 2 calc SR . 2
C31 C -0.564(5) 0.7500 -0.095(3) 0.075(19) Uani 1 2 d S . 2
H31 H -0.6103 0.7500 -0.1501 0.090 Uiso 1 2 calc SR . 2
C41 C -0.602(4) 0.7500 -0.036(4) 0.079(17) Uani 1 2 d S . 2
H41 H -0.6733 0.7500 -0.0449 0.095 Uiso 1 2 calc SR . 2
C51 C -0.536(4) 0.7500 0.041(3) 0.070(17) Uani 1 2 d S . 2
H51 H -0.5642 0.7500 0.0854 0.084 Uiso 1 2 calc SR . 2
C61 C -0.436(4) 0.7500 0.061(3) 0.059(12) Uiso 1 2 d S . 2
C71 C -0.371(4) 0.7500 0.144(3) 0.069(14) Uiso 1 2 d S . 2
C81 C -0.414(4) 0.7500 0.215(2) 0.063(12) Uiso 1 2 d S . 2
H81A H -0.3590 0.7500 0.2669 0.094 Uiso 1 2 calc SR . 2
H81B H -0.4564 0.7152 0.2116 0.094 Uiso 0.50 1 calc PR . 2
H81C H -0.4564 0.7848 0.2116 0.094 Uiso 0.50 1 calc PR . 2
O12 O -0.1870(15) 0.6509(8) 0.0298(11) 0.058(6) Uani 1 1 d . . 2
O22 O -0.2385(15) 0.6058(9) 0.2304(13) 0.060(6) Uani 1 1 d . . 2
N12 N -0.244(2) 0.6030(12) 0.1471(15) 0.058(7) Uiso 1 1 d . . 2
C12 C -0.276(2) 0.6292(14) -0.0235(17) 0.054(8) Uiso 1 1 d . . 2
C22 C -0.291(2) 0.6386(15) -0.1091(18) 0.075(11) Uani 1 1 d . . 2
H22 H -0.2436 0.6604 -0.1280 0.090 Uiso 1 1 calc R . 2
C32 C -0.378(3) 0.6137(19) -0.164(3) 0.101(13) Uiso 1 1 d . . 2
H32 H -0.3885 0.6168 -0.2223 0.121 Uiso 1 1 calc R . 2
C42 C -0.450(3) 0.5849(15) -0.1368(19) 0.067(10) Uiso 1 1 d . . 2
H42 H -0.5068 0.5669 -0.1758 0.081 Uiso 1 1 calc R . 2
C52 C -0.440(3) 0.5819(18) -0.044(2) 0.083(13) Uani 1 1 d . . 2
H52 H -0.4921 0.5672 -0.0242 0.100 Uiso 1 1 calc R . 2
C62 C -0.349(3) 0.6019(14) 0.0078(18) 0.058(9) Uiso 1 1 d . . 2
C72 C -0.344(3) 0.5955(17) 0.096(2) 0.074(11) Uiso 1 1 d . . 2
C82 C -0.433(3) 0.5924(16) 0.125(2) 0.075(10) Uiso 1 1 d . . 2
H82A H -0.4122 0.5897 0.1852 0.113 Uiso 1 1 calc R . 2
H82B H -0.4732 0.5579 0.1006 0.113 Uiso 1 1 calc R . 2
H82C H -0.4747 0.6273 0.1067 0.113 Uiso 1 1 calc R . 2
O13 O -0.1533(19) 0.5361(13) 0.0616(12) 0.091(9) Uani 1 1 d . . 2
O23 O 0.0300(14) 0.5862(11) 0.2707(11) 0.074(7) Uani 1 1 d . . 2
N13 N -0.048(2) 0.5559(13) 0.2173(15) 0.066(7) Uiso 1 1 d . . 2
C13 C -0.188(3) 0.487(2) 0.093(3) 0.102(7) Uani 1 1 d . . 2
C23 C -0.263(3) 0.4538(19) 0.033(3) 0.102(7) Uani 1 1 d . . 2
H23 H -0.2859 0.4653 -0.0231 0.122 Uiso 1 1 calc R . 2
C33 C -0.301(3) 0.4054(19) 0.060(3) 0.102(7) Uani 1 1 d . . 2
H33 H -0.3547 0.3841 0.0232 0.122 Uiso 1 1 calc R . 2
C43 C -0.263(3) 0.389(2) 0.136(3) 0.102(7) Uani 1 1 d . . 2
H43 H -0.2840 0.3518 0.1499 0.122 Uiso 1 1 calc R . 2
C53 C -0.192(3) 0.4195(19) 0.200(3) 0.102(7) Uani 1 1 d . . 2
H53 H -0.1714 0.4060 0.2560 0.122 Uiso 1 1 calc R . 2
C63 C -0.155(3) 0.472(2) 0.177(3) 0.102(7) Uani 1 1 d . . 2
C73 C -0.068(3) 0.5037(15) 0.2318(18) 0.058(9) Uiso 1 1 d . . 2
C83 C 0.002(3) 0.4780(15) 0.3116(19) 0.103(17) Uani 1 1 d . . 2
H83A H 0.0505 0.5076 0.3412 0.155 Uiso 1 1 calc R . 2
H83B H 0.0391 0.4449 0.2984 0.155 Uiso 1 1 calc R . 2
H83C H -0.0387 0.4648 0.3467 0.155 Uiso 1 1 calc R . 2
O14 O 0.1370(15) 0.5560(9) 0.4741(11) 0.060(7) Uani 1 1 d . . 2
O24 O 0.2248(16) 0.6272(11) 0.2955(13) 0.074(7) Uani 1 1 d . . 2
N14 N 0.224(2) 0.6124(13) 0.3712(17) 0.065(8) Uiso 1 1 d . . 2
C14 C 0.232(3) 0.5515(14) 0.5313(18) 0.060(8) Uiso 1 1 d . . 2
C24 C 0.238(2) 0.5305(13) 0.6084(16) 0.050(8) Uiso 1 1 d . . 2
H24 H 0.1788 0.5192 0.6226 0.060 Uiso 1 1 calc R . 2
C34 C 0.334(3) 0.5270(17) 0.664(2) 0.078(11) Uiso 1 1 d . . 2
H34 H 0.3411 0.5156 0.7192 0.093 Uiso 1 1 calc R . 2
C44 C 0.421(3) 0.5391(17) 0.644(2) 0.088(14) Uani 1 1 d . . 2
H44 H 0.4856 0.5322 0.6832 0.106 Uiso 1 1 calc R . 2
C54 C 0.416(3) 0.5598(19) 0.572(3) 0.109(17) Uani 1 1 d . . 2
H54 H 0.4754 0.5740 0.5608 0.131 Uiso 1 1 calc R . 2
C64 C 0.314(3) 0.5607(14) 0.5067(17) 0.056(8) Uiso 1 1 d . . 2
C74 C 0.309(4) 0.5886(18) 0.419(2) 0.088(13) Uiso 1 1 d . . 2
C84 C 0.404(3) 0.586(2) 0.396(3) 0.14(2) Uani 1 1 d . . 2
H84A H 0.3923 0.6021 0.3399 0.208 Uiso 1 1 calc R . 2
H84B H 0.4264 0.5454 0.3964 0.208 Uiso 1 1 calc R . 2
H84C H 0.4572 0.6086 0.4354 0.208 Uiso 1 1 calc R . 2
O1 O 0.1705(16) 0.6900(8) 0.4850(10) 0.062(6) Uani 1 1 d . . 2
O2 O 0.029(2) 0.7500 0.1297(17) 0.062(10) Uani 1 2 d S . 2
O3 O -0.0903(14) 0.6700(11) 0.1805(10) 0.062(6) Uani 1 1 d . . 2
O4 O 0.0488(16) 0.6874(9) 0.3365(11) 0.063(6) Uiso 1 1 d . . 2
O5 O -0.100(3) 0.7500 -0.0335(15) 0.103(14) Uani 1 2 d S . 2
O6 O 0.2088(18) 0.6681(12) 0.1434(14) 0.084(7) Uiso 1 1 d . . 2
H6 H 0.1809 0.6844 0.0897 0.101 Uiso 1 1 calc R . 2
C6 C 0.312(3) 0.6507(17) 0.155(2) 0.080(11) Uiso 1 1 d . . 2
H6A H 0.3576 0.6829 0.1790 0.120 Uiso 1 1 calc R . 2
H6B H 0.3200 0.6400 0.1012 0.120 Uiso 1 1 calc R . 2
H6C H 0.3281 0.6171 0.1923 0.120 Uiso 1 1 calc R . 2
O7 O 0.0115(16) 0.6142(9) 0.1043(11) 0.056(7) Uani 1 1 d . . 2
C7 C 0.014(3) 0.600(2) 0.026(3) 0.12(2) Uani 1 1 d . . 2
H7A H -0.0012 0.5589 0.0157 0.181 Uiso 1 1 calc R . 2
H7B H 0.0820 0.6086 0.0217 0.181 Uiso 1 1 calc R . 2
H7C H -0.0366 0.6235 -0.0148 0.181 Uiso 1 1 calc R . 2
O8 O -0.2466(15) 0.6620(12) 0.3732(12) 0.079(8) Uani 1 1 d . . 2
H8 H -0.2423 0.6927 0.4117 0.095 Uiso 1 1 calc R . 2
C8 C -0.330(2) 0.6205(16) 0.372(2) 0.084(13) Uani 1 1 d . . 2
H8A H -0.3897 0.6421 0.3747 0.125 Uiso 1 1 calc R . 2
H8B H -0.3070 0.5943 0.4199 0.125 Uiso 1 1 calc R . 2
H8C H -0.3465 0.5976 0.3208 0.125 Uiso 1 1 calc R . 2
O9 O -0.0383(17) 0.6152(11) 0.4124(11) 0.069(7) Uani 1 1 d . . 2
C9 C -0.056(3) 0.5943(14) 0.4832(18) 0.056(9) Uiso 1 1 d . . 2
H9A H -0.0459 0.5520 0.4862 0.085 Uiso 1 1 calc R . 2
H9B H -0.1255 0.6034 0.4819 0.085 Uiso 1 1 calc R . 2
H9C H -0.0079 0.6124 0.5320 0.085 Uiso 1 1 calc R . 2
O25 O -0.098(2) 0.7500 0.3924(16) 0.061(10) Uani 1 2 d S . 1
N15 N -0.008(3) 0.7500 0.4531(16) 0.049(11) Uani 1 2 d SD . 1
C15 C 0.173(2) 0.7037(12) 0.5692(13) 0.062(6) Uani 0.50 1 d PGD . 1
C25 C 0.260(2) 0.6820(16) 0.6271(18) 0.062(2) Uani 0.50 1 d PGD . 1
H25 H 0.3095 0.6616 0.6091 0.074 Uiso 0.50 1 calc PR . 1
C35 C 0.275(2) 0.6901(13) 0.7113(17) 0.062(2) Uani 0.50 1 d PGD . 1
H35 H 0.3339 0.6752 0.7509 0.074 Uiso 0.50 1 calc PR . 1
C45 C 0.202(2) 0.7199(15) 0.7376(12) 0.062(2) Uani 0.50 1 d PGD . 1
H45 H 0.2123 0.7255 0.7952 0.074 Uiso 0.50 1 calc PR . 1
C55 C 0.116(2) 0.7416(15) 0.6798(14) 0.062(2) Uani 0.50 1 d PGD . 1
H55 H 0.0662 0.7620 0.6978 0.074 Uiso 0.50 1 calc PR . 1
C65 C 0.101(2) 0.7335(9) 0.5956(13) 0.062(2) Uani 0.50 1 d PGD . 1
C75 C 0.116(4) 0.7500 0.464(3) 0.062(2) Uani 1 2 d SD . 1
C85 C -0.007(3) 0.7500 0.527(2) 0.062(2) Uani 1 2 d SD . 1
H85A H -0.0668 0.7712 0.5317 0.092 Uiso 0.50 1 calc PR . 1
H85B H 0.0548 0.7689 0.5611 0.092 Uiso 0.50 1 calc PR . 1
H85C H -0.0095 0.7098 0.5456 0.092 Uiso 0.50 1 calc PR . 1
O26 O 0.1904(17) 0.7500 0.2733(14) 0.043(8) Uani 1 2 d S . 2
N16 N 0.219(3) 0.7500 0.359(2) 0.059(11) Uiso 1 2 d SD . 2
C16 C 0.272(2) 0.7043(12) 0.5260(17) 0.062(6) Uani 0.50 1 d PGD . 2
C26 C 0.303(2) 0.6830(16) 0.6067(18) 0.06(13) Uani 0.50 1 d PGD . 2
H26 H 0.2539 0.6677 0.6305 0.074 Uiso 0.50 1 calc PR . 2
C36 C 0.405(3) 0.6840(12) 0.6525(14) 0.06(13) Uani 0.50 1 d PGD . 2
H36 H 0.4261 0.6695 0.7077 0.074 Uiso 0.50 1 calc PR . 2
C46 C 0.476(2) 0.7063(8) 0.6177(17) 0.06(13) Uani 0.50 1 d PGD . 2
H46 H 0.5463 0.7071 0.6491 0.074 Uiso 0.50 1 calc PRD . 2
C56 C 0.445(2) 0.7276(8) 0.5370(18) 0.06(13) Uani 0.50 1 d PGD . 2
H56 H 0.4942 0.7429 0.5133 0.074 Uiso 0.50 1 calc PR . 2
C66 C 0.343(2) 0.7266(7) 0.4912(13) 0.06(13) Uani 0.50 1 d PGD . 2
C76 C 0.315(4) 0.7500 0.412(2) 0.06(13) Uani 1 2 d SD . 2
C86 C 0.388(3) 0.7500 0.349(2) 0.06(13) Uani 1 2 d SD . 2
H86A H 0.3521 0.7694 0.2966 0.092 Uiso 0.50 1 calc PR . 2
H86B H 0.4037 0.7098 0.3374 0.092 Uiso 0.50 1 calc PR . 2
H86C H 0.4518 0.7708 0.3754 0.092 Uiso 0.50 1 calc PR . 2
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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1M C1M H1M1 109.5 . .
O1M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
C1M O1M H1M 109.5 . .
O2M C2M H2M1 109.5 . .
O2M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
O2M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
C2M O2M H2M 109.5 . .
O21 Lu1 O22 97.9(8) . .
O21 Lu1 O9 152.8(8) . .
O22 Lu1 O9 100.9(8) . .
O21 Lu1 O8 85.3(11) . .
O22 Lu1 O8 75.0(8) . .
O9 Lu1 O8 80.8(8) . .
O21 Lu1 O3 81.6(9) . .
O22 Lu1 O3 77.5(8) . .
O9 Lu1 O3 121.6(8) . .
O8 Lu1 O3 147.5(6) . .
O21 Lu1 O4 108.9(10) . .
O22 Lu1 O4 136.7(8) . .
O9 Lu1 O4 69.2(8) . .
O8 Lu1 O4 138.8(6) . .
O3 Lu1 O4 73.7(7) . .
O21 Lu1 Mn3 144.7(8) . .
O22 Lu1 Mn3 114.2(5) . .
O9 Lu1 Mn3 35.5(6) . .
O8 Lu1 Mn3 115.8(5) . .
O3 Lu1 Mn3 91.2(5) . .
O4 Lu1 Mn3 36.7(5) . .
O21 Lu1 Mn2 98.2(6) . .
O22 Lu1 Mn2 54.0(6) . .
O9 Lu1 Mn2 108.8(6) . .
O8 Lu1 Mn2 129.0(5) . .
O3 Lu1 Mn2 27.1(6) . .
O4 Lu1 Mn2 88.2(5) . .
Mn3 Lu1 Mn2 89.81(14) . .
O21 Lu1 Lu1 33.7(6) . 4_575
O22 Lu1 Lu1 131.6(5) . 4_575
O9 Lu1 Lu1 124.5(6) . 4_575
O8 Lu1 Lu1 95.0(7) . 4_575
O3 Lu1 Lu1 90.4(6) . 4_575
O4 Lu1 Lu1 80.5(5) . 4_575
Mn3 Lu1 Lu1 112.72(10) . 4_575
Mn2 Lu1 Lu1 115.68(10) . 4_575
O21 Lu1 Lu2 102.0(9) . .
O22 Lu1 Lu2 105.2(6) . .
O9 Lu1 Lu2 91.9(6) . .
O8 Lu1 Lu2 172.5(5) . .
O3 Lu1 Lu2 37.3(5) . .
O4 Lu1 Lu2 37.2(5) . .
Mn3 Lu1 Lu2 57.08(12) . .
Mn2 Lu1 Lu2 52.14(10) . .
Lu1 Lu1 Lu2 90.35(5) 4_575 .
O24 Lu2 O7 111.1(8) . .
O24 Lu2 O4 84.7(8) . .
O7 Lu2 O4 132.2(8) . .
O24 Lu2 O2 143.5(10) . .
O7 Lu2 O2 87.4(7) . .
O4 Lu2 O2 106.4(9) . .
O24 Lu2 O3 142.7(9) . .
O7 Lu2 O3 67.2(8) . .
O4 Lu2 O3 73.6(6) . .
O2 Lu2 O3 73.0(10) . .
O24 Lu2 O6 72.1(9) . .
O7 Lu2 O6 77.8(9) . .
O4 Lu2 O6 148.0(7) . .
O2 Lu2 O6 82.1(11) . .
O3 Lu2 O6 137.4(7) . .
O24 Lu2 O26 77.5(8) . .
O7 Lu2 O26 149.9(9) . .
O4 Lu2 O26 75.9(8) . .
O2 Lu2 O26 72.0(6) . .
O3 Lu2 O26 123.9(8) . .
O6 Lu2 O26 77.8(9) . .
O24 Lu2 O23 73.7(8) . .
O7 Lu2 O23 75.4(7) . .
O4 Lu2 O23 66.1(8) . .
O2 Lu2 O23 142.7(9) . .
O3 Lu2 O23 69.9(8) . .
O6 Lu2 O23 124.5(9) . .
O26 Lu2 O23 133.7(7) . .
O24 Lu2 Mn2 125.1(7) . .
O7 Lu2 Mn2 36.9(6) . .
O4 Lu2 Mn2 96.7(5) . .
O2 Lu2 Mn2 88.8(6) . .
O3 Lu2 Mn2 33.5(6) . .
O6 Lu2 Mn2 114.5(6) . .
O26 Lu2 Mn2 156.0(4) . .
O23 Lu2 Mn2 57.8(4) . .
O24 Lu2 Mn3 58.1(7) . .
O7 Lu2 Mn3 116.7(6) . .
O4 Lu2 Mn3 35.0(5) . .
O2 Lu2 Mn3 141.4(8) . .
O3 Lu2 Mn3 88.5(5) . .
O6 Lu2 Mn3 130.1(6) . .
O26 Lu2 Mn3 92.5(6) . .
O23 Lu2 Mn3 41.3(4) . .
Mn2 Lu2 Mn3 93.92(15) . .
O24 Lu2 Lu2 116.2(6) . 4_575
O7 Lu2 Lu2 124.8(5) . 4_575
O4 Lu2 Lu2 79.9(5) . 4_575
O2 Lu2 Lu2 37.4(5) . 4_575
O3 Lu2 Lu2 89.8(6) . 4_575
O6 Lu2 Lu2 90.9(7) . 4_575
O26 Lu2 Lu2 38.7(4) . 4_575
O23 Lu2 Lu2 143.8(6) . 4_575
Mn2 Lu2 Lu2 118.03(11) . 4_575
Mn3 Lu2 Lu2 111.65(10) . 4_575
O24 Lu2 Lu1 112.8(7) . .
O7 Lu2 Lu1 97.2(6) . .
O4 Lu2 Lu1 37.6(5) . .
O2 Lu2 Lu1 94.8(9) . .
O3 Lu2 Lu1 36.9(4) . .
O6 Lu2 Lu1 174.2(5) . .
O26 Lu2 Lu1 106.0(7) . .
O23 Lu2 Lu1 56.0(6) . .
Mn2 Lu2 Lu1 60.37(12) . .
Mn3 Lu2 Lu1 54.74(11) . .
Lu2 Lu2 Lu1 89.65(5) 4_575 .
O11 Lu3 O2 154.6(10) . .
O11 Lu3 O5 80.6(11) . .
O2 Lu3 O5 74.0(11) . .
O11 Lu3 O3 121.1(6) . .
O2 Lu3 O3 72.2(7) . .
O5 Lu3 O3 117.0(6) . .
O11 Lu3 O3 121.1(6) . 4_575
O2 Lu3 O3 72.2(7) . 4_575
O5 Lu3 O3 117.0(6) . 4_575
O3 Lu3 O3 100.7(9) . 4_575
O11 Lu3 N11 71.5(10) . .
O2 Lu3 N11 133.9(10) . .
O5 Lu3 N11 152.1(10) . .
O3 Lu3 N11 79.0(6) . .
O3 Lu3 N11 79.0(6) 4_575 .
O11 Lu3 O12 70.7(4) . .
O2 Lu3 O12 102.0(5) . .
O5 Lu3 O12 74.8(5) . .
O3 Lu3 O12 62.7(6) . .
O3 Lu3 O12 163.4(6) 4_575 .
N11 Lu3 O12 95.5(6) . .
O11 Lu3 O12 70.7(4) . 4_575
O2 Lu3 O12 102.0(5) . 4_575
O5 Lu3 O12 74.8(5) . 4_575
O3 Lu3 O12 163.4(6) . 4_575
O3 Lu3 O12 62.7(6) 4_575 4_575
N11 Lu3 O12 95.5(6) . 4_575
O12 Lu3 O12 133.8(8) . 4_575
O11 Lu3 Mn2 99.01(9) . .
O2 Lu3 Mn2 83.72(14) . .
O5 Lu3 Mn2 95.70(16) . .
O3 Lu3 Mn2 29.8(5) . .
O3 Lu3 Mn2 130.5(5) 4_575 .
N11 Lu3 Mn2 88.79(16) . .
O12 Lu3 Mn2 33.0(4) . .
O12 Lu3 Mn2 166.8(4) 4_575 .
O11 Lu3 Mn2 99.01(9) . 4_575
O2 Lu3 Mn2 83.72(14) . 4_575
O5 Lu3 Mn2 95.70(16) . 4_575
O3 Lu3 Mn2 130.5(5) . 4_575
O3 Lu3 Mn2 29.8(5) 4_575 4_575
N11 Lu3 Mn2 88.79(16) . 4_575
O12 Lu3 Mn2 166.8(4) . 4_575
O12 Lu3 Mn2 33.0(4) 4_575 4_575
Mn2 Lu3 Mn2 160.01(14) . 4_575
O11 Lu3 Lu2 150.39(10) . .
O2 Lu3 Lu2 35.8(4) . .
O5 Lu3 Lu2 94.7(7) . .
O3 Lu3 Lu2 36.5(5) . .
O3 Lu3 Lu2 87.2(5) 4_575 .
N11 Lu3 Lu2 109.5(6) . .
O12 Lu3 Lu2 79.8(4) . .
O12 Lu3 Lu2 136.5(4) 4_575 .
Mn2 Lu3 Lu2 52.08(8) . .
Mn2 Lu3 Lu2 110.56(9) 4_575 .
O11 Lu3 Lu2 150.39(10) . 4_575
O2 Lu3 Lu2 35.8(4) . 4_575
O5 Lu3 Lu2 94.7(7) . 4_575
O3 Lu3 Lu2 87.2(5) . 4_575
O3 Lu3 Lu2 36.5(5) 4_575 4_575
N11 Lu3 Lu2 109.5(6) . 4_575
O12 Lu3 Lu2 136.5(4) . 4_575
O12 Lu3 Lu2 79.8(4) 4_575 4_575
Mn2 Lu3 Lu2 110.56(9) . 4_575
Mn2 Lu3 Lu2 52.08(8) 4_575 4_575
Lu2 Lu3 Lu2 58.72(7) . 4_575
O4 Mn1 O4 100.2(12) . 4_575
O4 Mn1 O1 175.3(8) . 4_575
O4 Mn1 O1 84.5(8) 4_575 4_575
O4 Mn1 O1 84.5(8) . .
O4 Mn1 O1 175.3(8) 4_575 .
O1 Mn1 O1 90.7(10) 4_575 .
O4 Mn1 N16 88.8(10) . .
O4 Mn1 N16 88.8(10) 4_575 .
O1 Mn1 N16 91.5(10) 4_575 .
O1 Mn1 N16 91.5(10) . .
O4 Mn1 Mn3 37.5(6) . .
O4 Mn1 Mn3 137.7(6) 4_575 .
O1 Mn1 Mn3 137.8(5) 4_575 .
O1 Mn1 Mn3 47.0(5) . .
N16 Mn1 Mn3 91.1(2) . .
O4 Mn1 Mn3 137.7(6) . 4_575
O4 Mn1 Mn3 37.5(6) 4_575 4_575
O1 Mn1 Mn3 47.0(5) 4_575 4_575
O1 Mn1 Mn3 137.8(5) . 4_575
N16 Mn1 Mn3 91.1(2) . 4_575
Mn3 Mn1 Mn3 174.7(3) . 4_575
O3 Mn2 O13 177.4(12) . .
O3 Mn2 O12 87.9(9) . .
O13 Mn2 O12 92.5(9) . .
O3 Mn2 N12 87.5(11) . .
O13 Mn2 N12 90.0(12) . .
O12 Mn2 N12 86.5(10) . .
O3 Mn2 O7 86.4(9) . .
O13 Mn2 O7 96.1(11) . .
O12 Mn2 O7 94.1(9) . .
N12 Mn2 O7 173.9(10) . .
O3 Mn2 N13 93.0(10) . .
O13 Mn2 N13 86.6(11) . .
O12 Mn2 N13 179.1(11) . .
N12 Mn2 N13 93.3(12) . .
O7 Mn2 N13 86.3(10) . .
O3 Mn2 Lu2 46.6(7) . .
O13 Mn2 Lu2 135.5(8) . .
O12 Mn2 Lu2 107.3(6) . .
N12 Mn2 Lu2 129.7(8) . .
O7 Mn2 Lu2 44.4(6) . .
N13 Mn2 Lu2 73.5(8) . .
O3 Mn2 Lu3 42.2(6) . .
O13 Mn2 Lu3 138.4(7) . .
O12 Mn2 Lu3 45.9(6) . .
N12 Mn2 Lu3 89.8(8) . .
O7 Mn2 Lu3 86.2(6) . .
N13 Mn2 Lu3 134.9(8) . .
Lu2 Mn2 Lu3 70.24(12) . .
O3 Mn2 Lu1 36.3(7) . .
O13 Mn2 Lu1 141.5(9) . .
O12 Mn2 Lu1 110.7(6) . .
N12 Mn2 Lu1 62.4(8) . .
O7 Mn2 Lu1 111.8(6) . .
N13 Mn2 Lu1 70.0(8) . .
Lu2 Mn2 Lu1 67.49(10) . .
Lu3 Mn2 Lu1 71.96(12) . .
O14 Mn3 O9 91.4(10) . .
O14 Mn3 O4 170.5(10) . .
O9 Mn3 O4 84.0(10) . .
O14 Mn3 N14 91.4(11) . .
O9 Mn3 N14 171.6(10) . .
O4 Mn3 N14 94.3(11) . .
O14 Mn3 O23 113.0(9) . .
O9 Mn3 O23 88.9(8) . .
O4 Mn3 O23 75.4(9) . .
N14 Mn3 O23 82.7(9) . .
O14 Mn3 O1 98.4(7) . .
O9 Mn3 O1 101.8(9) . .
O4 Mn3 O1 74.5(7) . .
N14 Mn3 O1 85.6(10) . .
O23 Mn3 O1 146.6(8) . .
O14 Mn3 Mn1 136.7(6) . .
O9 Mn3 Mn1 92.3(8) . .
O4 Mn3 Mn1 35.6(6) . .
N14 Mn3 Mn1 91.0(9) . .
O23 Mn3 Mn1 110.1(7) . .
O1 Mn3 Mn1 38.8(4) . .
O14 Mn3 Lu1 132.6(7) . .
O9 Mn3 Lu1 42.6(6) . .
O4 Mn3 Lu1 45.4(7) . .
N14 Mn3 Lu1 132.4(8) . .
O23 Mn3 Lu1 65.5(6) . .
O1 Mn3 Lu1 101.7(5) . .
Mn1 Mn3 Lu1 69.89(17) . .
O14 Mn3 Lu2 146.8(8) . .
O9 Mn3 Lu2 109.8(6) . .
O4 Mn3 Lu2 42.6(6) . .
N14 Mn3 Lu2 64.3(8) . .
O23 Mn3 Lu2 45.3(6) . .
O1 Mn3 Lu2 101.7(5) . .
Mn1 Mn3 Lu2 69.61(18) . .
Lu1 Mn3 Lu2 68.18(10) . .
C11 O11 Lu3 136(2) . .
N11 O21 Lu1 119.0(8) . .
N11 O21 Lu1 119.0(8) . 4_575
Lu1 O21 Lu1 112.7(12) . 4_575
C71 N11 O21 118(4) . .
C71 N11 Lu3 139(3) . .
O21 N11 Lu3 103(2) . .
O11 C11 C61 136(4) . .
O11 C11 C21 106(4) . .
C61 C11 C21 119(5) . .
C11 C21 C31 113(5) . .
C11 C21 H21 123.6 . .
C31 C21 H21 123.6 . .
C41 C31 C21 125(4) . .
C41 C31 H31 117.3 . .
C21 C31 H31 117.3 . .
C31 C41 C51 116(5) . .
C31 C41 H41 121.8 . .
C51 C41 H41 121.8 . .
C61 C51 C41 127(5) . .
C61 C51 H51 116.5 . .
C41 C51 H51 116.5 . .
C51 C61 C11 120(4) . .
C51 C61 C71 123(5) . .
C11 C61 C71 117(5) . .
N11 C71 C61 121(5) . .
N11 C71 C81 118(4) . .
C61 C71 C81 121(5) . .
C71 C81 H81A 109.5 . .
C71 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C71 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C12 O12 Mn2 117.6(18) . .
C12 O12 Lu3 129.7(17) . .
Mn2 O12 Lu3 101.0(7) . .
N12 O22 Lu1 114.5(17) . .
O22 N12 C72 111(3) . .
O22 N12 Mn2 117.1(18) . .
C72 N12 Mn2 131(2) . .
O12 C12 C62 121(2) . .
O12 C12 C22 116(3) . .
C62 C12 C22 124(3) . .
C32 C22 C12 116(4) . .
C32 C22 H22 121.8 . .
C12 C22 H22 121.8 . .
C42 C32 C22 122(4) . .
C42 C32 H32 119.0 . .
C22 C32 H32 119.0 . .
C32 C42 C52 121(3) . .
C32 C42 H42 119.7 . .
C52 C42 H42 119.7 . .
C62 C52 C42 115(4) . .
C62 C52 H52 122.3 . .
C42 C52 H52 122.3 . .
C52 C62 C12 121(3) . .
C52 C62 C72 112(4) . .
C12 C62 C72 127(3) . .
N12 C72 C82 126(3) . .
N12 C72 C62 110(4) . .
C82 C72 C62 123(3) . .
C72 C82 H82A 109.5 . .
C72 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C72 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C13 O13 Mn2 123(2) . .
N13 O23 Mn3 145.0(19) . .
N13 O23 Lu2 115.7(15) . .
Mn3 O23 Lu2 93.4(8) . .
C73 N13 O23 122(3) . .
C73 N13 Mn2 128(2) . .
O23 N13 Mn2 110.1(19) . .
C63 C13 O13 122(4) . .
C63 C13 C23 123(5) . .
O13 C13 C23 115(4) . .
C33 C23 C13 118(5) . .
C33 C23 H23 121.0 . .
C13 C23 H23 121.0 . .
C43 C33 C23 119(4) . .
C43 C33 H33 120.3 . .
C23 C33 H33 120.3 . .
C33 C43 C53 127(5) . .
C33 C43 H43 116.7 . .
C53 C43 H43 116.7 . .
C43 C53 C63 116(4) . .
C43 C53 H53 122.1 . .
C63 C53 H53 122.1 . .
C13 C63 C53 117(4) . .
C13 C63 C73 119(4) . .
C53 C63 C73 123(4) . .
N13 C73 C63 122(3) . .
N13 C73 C83 115(3) . .
C63 C73 C83 123(3) . .
C73 C83 H83A 109.5 . .
C73 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C73 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C14 O14 Mn3 124.4(19) . .
N14 O24 Lu2 117(2) . .
C74 N14 O24 115(3) . .
C74 N14 Mn3 124(3) . .
O24 N14 Mn3 120(2) . .
C64 C14 C24 123(3) . .
C64 C14 O14 119(3) . .
C24 C14 O14 117(3) . .
C14 C24 C34 115(4) . .
C14 C24 H24 122.4 . .
C34 C24 H24 122.4 . .
C44 C34 C24 124(3) . .
C44 C34 H34 118.1 . .
C24 C34 H34 118.1 . .
C54 C44 C34 121(4) . .
C54 C44 H44 119.6 . .
C34 C44 H44 119.6 . .
C44 C54 C64 118(5) . .
C44 C54 H54 121.0 . .
C64 C54 H54 121.0 . .
C14 C64 C54 117(3) . .
C14 C64 C74 123(3) . .
C54 C64 C74 117(4) . .
N14 C74 C84 123(4) . .
N14 C74 C64 121(4) . .
C84 C74 C64 115(4) . .
C74 C84 H84A 109.5 . .
C74 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C74 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C16 O1 Mn1 110.9(17) . .
C16 O1 Mn3 133.2(18) . .
Mn1 O1 Mn3 94.1(6) . .
Lu3 O2 Lu2 108.7(11) . .
Lu3 O2 Lu2 108.7(11) . 4_575
Lu2 O2 Lu2 105.2(9) . 4_575
Mn2 O3 Lu1 116.6(12) . .
Mn2 O3 Lu2 99.9(10) . .
Lu1 O3 Lu2 105.8(6) . .
Mn2 O3 Lu3 108.0(7) . .
Lu1 O3 Lu3 118.4(10) . .
Lu2 O3 Lu3 106.0(9) . .
Mn1 O4 Mn3 106.9(8) . .
Mn1 O4 Lu2 122.0(11) . .
Mn3 O4 Lu2 102.5(9) . .
Mn1 O4 Lu1 118.5(11) . .
Mn3 O4 Lu1 97.9(9) . .
Lu2 O4 Lu1 105.2(7) . .
C6 O6 Lu2 141(2) . .
C6 O6 H6 109.7 . .
Lu2 O6 H6 109.7 . .
O6 C6 H6A 109.5 . .
O6 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O6 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C7 O7 Mn2 115(2) . .
C7 O7 Lu2 143(3) . .
Mn2 O7 Lu2 98.8(9) . .
O7 C7 H7A 109.5 . .
O7 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O7 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C8 O8 Lu1 136(2) . .
C8 O8 H8 112.0 . .
Lu1 O8 H8 112.0 . .
O8 C8 H8A 109.5 . .
O8 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O8 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C9 O9 Mn3 122(2) . .
C9 O9 Lu1 135(2) . .
Mn3 O9 Lu1 101.9(10) . .
O9 C9 H9A 109.5 . .
O9 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O9 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C85 N15 O25 119(4) . .
C85 N15 C75 101(3) . .
O25 N15 C75 139(3) . .
C25 C15 C65 120.0 . .
C25 C15 C65 120.91(6) . 4_575
C25 C15 C75 146(2) . .
C65 C15 C75 84(2) . .
C65 C15 C75 73(2) 4_575 .
C35 C25 C15 120.0 . .
C35 C25 H25 120.0 . .
C15 C25 H25 120.0 . .
C25 C35 C45 120.0 . .
C25 C35 H35 120.0 . .
C45 C35 H35 120.0 . .
C55 C45 C35 120.0 . .
C55 C45 H45 120.0 . .
C35 C45 H45 120.0 . .
C45 C55 C65 120.0 . .
C45 C55 H55 120.0 . .
C65 C55 H55 120.0 . .
C65 C65 C55 82.3 4_575 .
C65 C65 C15 119.6 4_575 .
C55 C65 C15 120.0 . .
C65 C65 C55 67(2) 4_575 4_575
C15 C65 C55 126.4(9) . 4_575
C65 C65 C85 76.6(11) 4_575 .
C55 C65 C85 121(2) . .
C15 C65 C85 118(2) . .
C55 C65 C85 115(3) 4_575 .
C55 C65 C15 102.5(12) . 4_575
C15 C65 C15 80(2) . 4_575
C55 C65 C15 90.3(17) 4_575 4_575
C85 C65 C15 95.2(15) . 4_575
N15 C75 C15 102(3) . .
N15 C75 C15 102(3) . 4_575
C15 C75 C15 63.5(19) . 4_575
N15 C85 C65 116(4) . 4_575
N15 C85 C65 116(4) . .
N15 C85 H85A 109.5 . .
C65 C85 H85A 115.6 4_575 .
C65 C85 H85A 131.6 . .
N15 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
N15 C85 H85C 109.5 . .
C65 C85 H85C 95.7 4_575 .
C65 C85 H85C 70.3 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
N16 O26 Lu2 112.7(13) . .
N16 O26 Lu2 112.7(13) . 4_575
Lu2 O26 Lu2 102.6(7) . 4_575
C76 N16 O26 127(4) . .
C76 N16 Mn1 118(3) . .
O26 N16 Mn1 115(2) . .
C26 C16 C66 120.0 . .
C26 C16 O1 112(2) . .
C66 C16 O1 127(2) . .
C16 C26 C36 120.0 . .
C16 C26 H26 120.0 . .
C36 C26 H26 120.0 . .
C26 C36 C46 120.0 . .
C26 C36 H36 120.0 . .
C46 C36 H36 120.0 . .
C56 C46 C36 120.0 . .
C56 C46 H46 120.0 . .
C36 C46 H46 120.0 . .
C46 C56 C66 120.0 . .
C46 C56 H56 120.0 . .
C66 C56 H56 120.0 . .
C66 C66 C76 67.0(11) 4_575 .
C66 C66 C56 89.0 4_575 .
C76 C66 C56 118(3) . .
C66 C66 C16 111.7 4_575 .
C76 C66 C16 122(3) . .
C56 C66 C16 120.0 . .
C66 C66 C56 52.9(10) 4_575 4_575
C76 C66 C56 99(2) . 4_575
C16 C66 C56 128.1 . 4_575
N16 C76 C66 125(4) . 4_575
N16 C76 C66 125(4) . .
C66 C76 C66 45.9(17) 4_575 .
N16 C76 C86 103(3) . .
C66 C76 C86 125(4) 4_575 .
C66 C76 C86 125(3) . .
C76 C86 H86A 109.5 . .
C76 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C76 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1M O1M 1.21(5) .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1M H1M 0.8400 .
C2M O2M 1.37(6) .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
O2M H2M 0.8400 .
Lu1 O21 2.192(15) .
Lu1 O22 2.247(19) .
Lu1 O9 2.25(2) .
Lu1 O8 2.30(3) .
Lu1 O3 2.304(19) .
Lu1 O4 2.34(2) .
Lu1 Mn3 3.250(5) .
Lu1 Mn2 3.477(6) .
Lu1 Lu1 3.649(4) 4_575
Lu1 Lu2 3.695(3) .
Lu2 O24 2.214(19) .
Lu2 O7 2.235(18) .
Lu2 O4 2.31(2) .
Lu2 O2 2.325(15) .
Lu2 O3 2.33(2) .
Lu2 O6 2.35(3) .
Lu2 O26 2.367(12) .
Lu2 O23 2.38(2) .
Lu2 Mn2 3.158(5) .
Lu2 Mn3 3.341(6) .
Lu2 Lu2 3.694(4) 4_575
Lu3 O11 2.18(2) .
Lu3 O2 2.31(3) .
Lu3 O5 2.33(3) .
Lu3 O3 2.39(2) .
Lu3 O3 2.39(2) 4_575
Lu3 N11 2.39(4) .
Lu3 O12 2.477(19) .
Lu3 O12 2.477(19) 4_575
Lu3 Mn2 3.382(6) .
Lu3 Mn2 3.382(6) 4_575
Lu3 Lu2 3.767(2) 4_575
Mn1 O4 1.88(2) .
Mn1 O4 1.88(2) 4_575
Mn1 O1 1.939(17) 4_575
Mn1 O1 1.939(17) .
Mn1 N16 1.95(4) .
Mn1 Mn3 3.083(6) .
Mn1 Mn3 3.083(6) 4_575
Mn2 O3 1.77(2) .
Mn2 O13 1.87(3) .
Mn2 O12 1.878(18) .
Mn2 N12 1.90(3) .
Mn2 O7 1.92(2) .
Mn2 N13 1.97(3) .
Mn3 O14 1.836(19) .
Mn3 O9 1.93(3) .
Mn3 O4 1.96(2) .
Mn3 N14 1.96(3) .
Mn3 O23 2.210(18) .
Mn3 O1 2.262(17) .
O11 C11 1.29(5) .
O21 N11 1.53(3) .
O21 Lu1 2.192(15) 4_575
N11 C71 1.31(6) .
C11 C61 1.36(6) .
C11 C21 1.47(5) .
C21 C31 1.47(8) .
C21 H21 0.9500 .
C31 C41 1.27(7) .
C31 H31 0.9500 .
C41 C51 1.34(6) .
C41 H41 0.9500 .
C51 C61 1.32(6) .
C51 H51 0.9500 .
C61 C71 1.42(6) .
C71 C81 1.49(7) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
O12 C12 1.38(3) .
O22 N12 1.39(3) .
N12 C72 1.40(4) .
C12 C62 1.42(4) .
C12 C22 1.42(4) .
C22 C32 1.41(5) .
C22 H22 0.9500 .
C32 C42 1.39(5) .
C32 H32 0.9500 .
C42 C52 1.53(5) .
C42 H42 0.9500 .
C52 C62 1.37(4) .
C52 H52 0.9500 .
C62 C72 1.49(5) .
C72 C82 1.45(5) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
O13 C13 1.40(5) .
O23 N13 1.37(3) .
N13 C73 1.27(4) .
C13 C63 1.39(6) .
C13 C23 1.42(5) .
C23 C33 1.36(6) .
C23 H23 0.9500 .
C33 C43 1.29(5) .
C33 H33 0.9500 .
C43 C53 1.41(5) .
C43 H43 0.9500 .
C53 C63 1.42(6) .
C53 H53 0.9500 .
C63 C73 1.47(5) .
C73 C83 1.52(4) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
O14 C14 1.38(3) .
O24 N14 1.33(3) .
N14 C74 1.32(5) .
C14 C64 1.33(4) .
C14 C24 1.37(4) .
C24 C34 1.38(4) .
C24 H24 0.9500 .
C34 C44 1.37(5) .
C34 H34 0.9500 .
C44 C54 1.29(5) .
C44 H44 0.9500 .
C54 C64 1.50(5) .
C54 H54 0.9500 .
C64 C74 1.60(5) .
C74 C84 1.49(6) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
O1 C16 1.40(3) .
O2 Lu2 2.325(15) 4_575
O6 C6 1.43(4) .
O6 H6 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
O7 C7 1.37(5) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
O8 C8 1.49(4) .
O8 H8 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O9 C9 1.38(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O25 N15 1.35(3) .
N15 C85 1.25(5) .
N15 C75 1.67(6) .
C15 C25 1.3900 .
C15 C65 1.3900 .
C15 C65 1.88(3) 4_575
C15 C75 2.02(4) .
C25 C35 1.3900 .
C25 H25 0.9500 .
C35 C45 1.3900 .
C35 H35 0.9500 .
C45 C55 1.3900 .
C45 H45 0.9500 .
C55 C65 1.3900 .
C55 H55 0.9500 .
C65 C65 0.76(4) 4_575
C65 C55 1.49(3) 4_575
C65 C85 1.64(4) .
C65 C15 1.88(3) 4_575
C75 C15 2.02(4) 4_575
C85 C65 1.64(4) 4_575
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
O26 N16 1.38(4) .
O26 Lu2 2.367(12) 4_575
N16 C76 1.36(5) .
C16 C26 1.3900 .
C16 C66 1.3900 .
C26 C36 1.3900 .
C26 H26 0.9500 .
C36 C46 1.3900 .
C36 H36 0.9500 .
C46 C56 1.3900 .
C46 H46 0.9500 .
C56 C66 1.3900 .
C56 H56 0.9500 .
C66 C66 1.08(3) 4_575
C66 C76 1.38(4) .
C66 C56 1.74(2) 4_575
C76 C66 1.38(4) 4_575
C76 C86 1.69(6) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
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
O6 H6 Cl1 0.95 2.21 3.12(3) 160 1_554
O8 H8 Cl2 0.95 2.21 2.99(3) 139 1_455
