#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:42:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179390 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/87/4328781.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_4328781
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 Mn5 N9 O32 Tm5, 2(C H4 O), 2(Cl)'
_chemical_formula_sum            'C82 H102 Cl2 Mn5 N9 O34 Tm5'
_chemical_formula_weight         2947.98
_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                 107.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.830(4)
_cell_length_b                   23.109(5)
_cell_length_c                   17.037(4)
_cell_measurement_reflns_used    13142
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.30
_cell_volume                     5185(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 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  0.1264
_diffrn_reflns_av_sigmaI/netI    0.1379
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35185
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    4.947
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE, X-area ver. 1.54'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       block
_exptl_crystal_F_000             2866
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.08
_refine_diff_density_min         -3.61
_refine_diff_density_rms         0.65
_refine_ls_extinction_coef       0.0070(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         11262
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0743
_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)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                5533
_reflns_number_total             11262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202443u_si_002.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4328781
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
Tm1 Tm -0.12460(5) 0.67007(3) 0.30363(4) 0.0537(2) Uani 1 1 d . . .
Tm2 Tm 0.08768(5) 0.66970(3) 0.21401(4) 0.0583(2) Uani 1 1 d . . .
Tm3 Tm -0.14710(7) 0.7500 0.08604(6) 0.0558(3) Uani 1 2 d S . .
Mn1 Mn 0.1099(2) 0.7500 0.4074(2) 0.0532(8) Uani 1 2 d S . .
Mn2 Mn -0.11978(17) 0.60601(11) 0.11965(16) 0.0623(6) Uani 1 1 d . . .
Mn3 Mn 0.09726(18) 0.61577(11) 0.40080(16) 0.0622(6) Uani 1 1 d . . .
Cl1 Cl 0.1420(5) 0.7500 0.9935(5) 0.096(2) Uani 1 2 d S . .
Cl2 Cl 0.6541(5) 0.7500 0.4534(6) 0.103(3) Uani 1 2 d S . .
O11 O -0.2984(10) 0.7500 -0.0013(9) 0.061(4) Uani 1 2 d S . .
O21 O -0.2114(9) 0.7500 0.2472(9) 0.053(3) Uani 1 2 d S . .
N11 N -0.2689(12) 0.7500 0.1610(11) 0.053(4) Uani 1 2 d S . .
C11 C -0.3920(15) 0.7500 -0.0082(14) 0.058(5) Uani 1 2 d S . .
C21 C -0.4619(14) 0.7500 -0.0884(13) 0.058(6) Uani 1 2 d S . .
H21 H -0.4380 0.7500 -0.1351 0.070 Uiso 1 2 calc SR . .
C31 C -0.5634(18) 0.7500 -0.0990(17) 0.078(7) Uani 1 2 d S . .
H31 H -0.6089 0.7500 -0.1535 0.094 Uiso 1 2 calc SR . .
C41 C -0.6026(15) 0.7500 -0.0347(15) 0.062(6) Uani 1 2 d S . .
H41 H -0.6740 0.7500 -0.0446 0.074 Uiso 1 2 calc SR . .
C51 C -0.5395(15) 0.7500 0.0425(15) 0.058(5) Uani 1 2 d S . .
H51 H -0.5664 0.7500 0.0876 0.069 Uiso 1 2 calc SR . .
C61 C -0.4326(14) 0.7500 0.0576(15) 0.058(6) Uani 1 2 d S . .
C71 C -0.3686(14) 0.7500 0.1476(12) 0.047(5) Uani 1 2 d S . .
C81 C -0.4148(16) 0.7500 0.2127(15) 0.065(6) Uani 1 2 d S . .
H81A H -0.3618 0.7500 0.2662 0.097 Uiso 1 2 calc SR . .
H81B H -0.4571 0.7154 0.2082 0.097 Uiso 0.50 1 calc PR . .
H81C H -0.4571 0.7846 0.2082 0.097 Uiso 0.50 1 calc PR . .
O12 O -0.1891(8) 0.6502(5) 0.0281(7) 0.071(3) Uani 1 1 d . . .
O22 O -0.2397(7) 0.6076(5) 0.2274(7) 0.065(3) Uani 1 1 d . . .
N12 N -0.2498(9) 0.6034(6) 0.1481(9) 0.064(3) Uani 1 1 d . . .
C12 C -0.2776(12) 0.6273(9) -0.0251(12) 0.078(5) Uani 1 1 d . . .
C22 C -0.2932(13) 0.6353(9) -0.1094(12) 0.086(6) Uani 1 1 d . . .
H22 H -0.2439 0.6545 -0.1284 0.103 Uiso 1 1 calc R . .
C32 C -0.3831(15) 0.6146(11) -0.1652(13) 0.097(7) Uani 1 1 d . . .
H32 H -0.3963 0.6203 -0.2227 0.117 Uiso 1 1 calc R . .
C42 C -0.4540(16) 0.5850(11) -0.1353(14) 0.098(7) Uani 1 1 d . . .
H42 H -0.5118 0.5677 -0.1734 0.118 Uiso 1 1 calc R . .
C52 C -0.4408(13) 0.5806(9) -0.0510(13) 0.083(6) Uani 1 1 d . . .
H52 H -0.4925 0.5641 -0.0321 0.100 Uiso 1 1 calc R . .
C62 C -0.3508(12) 0.6009(8) 0.0055(12) 0.068(4) Uani 1 1 d . . .
C72 C -0.3394(13) 0.5989(8) 0.0913(12) 0.072(5) Uani 1 1 d . . .
C82 C -0.4310(12) 0.5950(8) 0.1202(12) 0.075(5) Uani 1 1 d . . .
H82A H -0.4096 0.5922 0.1804 0.112 Uiso 1 1 calc R . .
H82B H -0.4704 0.5605 0.0964 0.112 Uiso 1 1 calc R . .
H82C H -0.4730 0.6296 0.1026 0.112 Uiso 1 1 calc R . .
O13 O -0.1500(8) 0.5370(6) 0.0615(8) 0.079(3) Uani 1 1 d . . .
O23 O 0.0334(8) 0.5852(5) 0.2719(7) 0.069(3) Uani 1 1 d . . .
N13 N -0.0491(10) 0.5576(6) 0.2188(9) 0.065(3) Uani 1 1 d . . .
C13 C -0.1850(15) 0.4905(10) 0.0901(17) 0.097(3) Uani 1 1 d . . .
C23 C -0.2584(14) 0.4569(9) 0.0332(17) 0.097(3) Uani 1 1 d . . .
H23 H -0.2817 0.4687 -0.0228 0.117 Uiso 1 1 calc R . .
C33 C -0.2975(15) 0.4069(9) 0.0566(16) 0.097(3) Uani 1 1 d . . .
H33 H -0.3451 0.3839 0.0169 0.117 Uiso 1 1 calc R . .
C43 C -0.2672(14) 0.3915(10) 0.1367(16) 0.097(3) Uani 1 1 d . . .
H43 H -0.2961 0.3578 0.1525 0.117 Uiso 1 1 calc R . .
C53 C -0.1935(14) 0.4233(9) 0.1992(16) 0.097(3) Uani 1 1 d . . .
H53 H -0.1737 0.4121 0.2556 0.117 Uiso 1 1 calc R . .
C63 C -0.1505(14) 0.4740(10) 0.1706(16) 0.097(3) Uani 1 1 d . . .
C73 C -0.0663(13) 0.5030(9) 0.2360(13) 0.077(5) Uani 1 1 d . . .
C83 C -0.0026(15) 0.4763(9) 0.3150(13) 0.085(5) Uani 1 1 d . . .
H83A H 0.0471 0.5046 0.3461 0.127 Uiso 1 1 calc R . .
H83B H 0.0330 0.4424 0.3027 0.127 Uiso 1 1 calc R . .
H83C H -0.0463 0.4643 0.3478 0.127 Uiso 1 1 calc R . .
O14 O 0.1382(8) 0.5548(5) 0.4742(7) 0.072(3) Uani 1 1 d . . .
O24 O 0.2259(8) 0.6261(5) 0.3013(7) 0.070(3) Uani 1 1 d . . .
N14 N 0.2253(10) 0.6081(7) 0.3765(10) 0.074(4) Uani 1 1 d . . .
C14 C 0.2318(13) 0.5516(8) 0.5265(12) 0.071(5) Uani 1 1 d . . .
C24 C 0.2408(15) 0.5305(8) 0.6062(13) 0.080(5) Uani 1 1 d . . .
H24 H 0.1826 0.5182 0.6200 0.096 Uiso 1 1 calc R . .
C34 C 0.3371(17) 0.5281(9) 0.6644(14) 0.093(6) Uani 1 1 d . . .
H34 H 0.3437 0.5183 0.7199 0.111 Uiso 1 1 calc R . .
C44 C 0.4204(16) 0.5395(9) 0.6423(14) 0.090(6) Uani 1 1 d . . .
H44 H 0.4856 0.5344 0.6813 0.108 Uiso 1 1 calc R . .
C54 C 0.4133(14) 0.5581(10) 0.5654(15) 0.095(6) Uani 1 1 d . . .
H54 H 0.4736 0.5666 0.5520 0.114 Uiso 1 1 calc R . .
C64 C 0.3185(12) 0.5650(8) 0.5047(11) 0.071(5) Uani 1 1 d . . .
C74 C 0.3113(13) 0.5869(10) 0.4251(14) 0.089(6) Uani 1 1 d . . .
C84 C 0.4043(16) 0.5852(12) 0.3932(14) 0.107(8) Uani 1 1 d . . .
H84A H 0.3861 0.6018 0.3377 0.161 Uiso 1 1 calc R . .
H84B H 0.4262 0.5450 0.3915 0.161 Uiso 1 1 calc R . .
H84C H 0.4597 0.6077 0.4302 0.161 Uiso 1 1 calc R . .
O1 O 0.1723(7) 0.6905(5) 0.4839(7) 0.062(3) Uani 1 1 d . . .
O25 O -0.0986(9) 0.7500 0.3928(8) 0.051(3) Uani 1 2 d S . 1
N15 N -0.0064(11) 0.7500 0.4548(10) 0.051(4) Uani 1 2 d SD . 1
C15 C 0.1781(13) 0.7053(7) 0.5643(8) 0.062(3) Uani 0.50 1 d PGD . 1
C25 C 0.2653(12) 0.6850(9) 0.6227(11) 0.0624(10) Uani 0.50 1 d PGD . 1
H25 H 0.3171 0.6669 0.6055 0.075 Uiso 0.50 1 calc PR . 1
C35 C 0.2766(10) 0.6912(7) 0.7062(10) 0.0624(10) Uani 0.50 1 d PGD . 1
H35 H 0.3362 0.6773 0.7461 0.075 Uiso 0.50 1 calc PR . 1
C45 C 0.2008(13) 0.7177(8) 0.7313(8) 0.0624(10) Uani 0.50 1 d PGD . 1
H45 H 0.2086 0.7219 0.7883 0.075 Uiso 0.50 1 calc PR . 1
C55 C 0.1136(11) 0.7380(8) 0.6729(10) 0.0624(10) Uani 0.50 1 d PGD . 1
H55 H 0.0618 0.7561 0.6901 0.075 Uiso 0.50 1 calc PR . 1
C65 C 0.1022(10) 0.7318(5) 0.5894(9) 0.0624(10) Uani 0.50 1 d PGD . 1
C75 C 0.0028(15) 0.7500 0.5314(14) 0.0624(10) Uani 1 2 d SD . 1
C85 C -0.0965(15) 0.7500 0.5535(14) 0.0624(10) Uani 1 2 d SD . 1
H85A H -0.1436 0.7780 0.5187 0.094 Uiso 0.50 1 calc PR . 1
H85B H -0.0825 0.7607 0.6115 0.094 Uiso 0.50 1 calc PR . 1
H85C H -0.1268 0.7113 0.5443 0.094 Uiso 0.50 1 calc PR . 1
O26 O 0.1893(10) 0.7500 0.2761(9) 0.059(4) Uani 1 2 d S . 2
N16 N 0.2189(11) 0.7500 0.3630(13) 0.064(5) Uani 1 2 d SD . 2
C16 C 0.2768(9) 0.7016(9) 0.5250(12) 0.081(4) Uani 0.50 1 d PGD . 2
C26 C 0.3095(12) 0.6792(11) 0.6045(13) 0.081(4) Uani 0.50 1 d PGD . 2
H26 H 0.2621 0.6616 0.6274 0.098 Uiso 0.50 1 calc PR . 2
C36 C 0.4114(14) 0.6826(10) 0.6504(10) 0.081(4) Uani 0.50 1 d PGD . 2
H36 H 0.4337 0.6673 0.7047 0.098 Uiso 0.50 1 calc PR . 2
C46 C 0.4807(10) 0.7083(11) 0.6169(11) 0.081(4) Uani 0.50 1 d PGD . 2
H46 H 0.5503 0.7106 0.6483 0.098 Uiso 0.50 1 calc PR . 2
C56 C 0.4480(11) 0.7307(10) 0.5374(12) 0.081(4) Uani 0.50 1 d PGD . 2
H56 H 0.4953 0.7483 0.5145 0.098 Uiso 1 2 calc SR . 2
C66 C 0.3461(12) 0.7274(6) 0.4914(9) 0.081(4) Uani 0.50 1 d PGD . 2
C76 C 0.3154(16) 0.7500 0.3978(16) 0.081(4) Uani 1 2 d SD . 2
C86 C 0.3881(16) 0.7500 0.3522(16) 0.081(4) Uani 1 2 d SD . 2
H86A H 0.3579 0.7685 0.2985 0.122 Uiso 0.50 1 calc PR . 2
H86B H 0.4067 0.7101 0.3439 0.122 Uiso 0.50 1 calc PR . 2
H86C H 0.4489 0.7714 0.3832 0.122 Uiso 0.50 1 calc PR . 2
O2 O 0.0356(9) 0.7500 0.1303(9) 0.058(4) Uani 1 2 d S . .
O3 O -0.0888(6) 0.6745(4) 0.1823(7) 0.055(2) Uani 1 1 d . . .
O4 O 0.0526(7) 0.6883(4) 0.3366(6) 0.053(2) Uani 1 1 d . . .
O5 O -0.0968(11) 0.7500 -0.0373(10) 0.078(5) Uani 1 2 d S . .
O6 O 0.2080(8) 0.6689(6) 0.1398(8) 0.089(4) Uani 1 1 d . . .
H6 H 0.1810 0.6858 0.0867 0.107 Uiso 1 1 calc R . .
C6 C 0.3081(13) 0.6503(10) 0.1534(13) 0.091(6) Uani 1 1 d . . .
H6A H 0.3549 0.6818 0.1780 0.136 Uiso 1 1 calc R . .
H6B H 0.3176 0.6390 0.1009 0.136 Uiso 1 1 calc R . .
H6C H 0.3217 0.6171 0.1909 0.136 Uiso 1 1 calc R . .
O7 O 0.0105(8) 0.6148(5) 0.1013(7) 0.067(3) Uani 1 1 d . . .
C7 C 0.0245(18) 0.5973(12) 0.0238(13) 0.109(8) Uani 1 1 d . . .
H7A H 0.0091 0.5559 0.0148 0.164 Uiso 1 1 calc R . .
H7B H 0.0950 0.6043 0.0256 0.164 Uiso 1 1 calc R . .
H7C H -0.0212 0.6196 -0.0212 0.164 Uiso 1 1 calc R . .
O8 O -0.2504(7) 0.6610(5) 0.3719(7) 0.062(3) Uani 1 1 d . . .
H8 H -0.2495 0.6913 0.4099 0.075 Uiso 1 1 calc R . .
C8 C -0.3264(17) 0.6186(10) 0.3663(14) 0.105(7) Uani 1 1 d . . .
H8A H -0.3887 0.6376 0.3690 0.157 Uiso 1 1 calc R . .
H8B H -0.3029 0.5912 0.4121 0.157 Uiso 1 1 calc R . .
H8C H -0.3401 0.5978 0.3139 0.157 Uiso 1 1 calc R . .
O9 O -0.0374(7) 0.6155(4) 0.4128(7) 0.059(3) Uani 1 1 d . . .
C9 C -0.0566(15) 0.5921(9) 0.4837(14) 0.091(6) Uani 1 1 d . . .
H9A H -0.0462 0.5502 0.4851 0.136 Uiso 1 1 calc R . .
H9B H -0.1268 0.6006 0.4816 0.136 Uiso 1 1 calc R . .
H9C H -0.0100 0.6096 0.5334 0.136 Uiso 1 1 calc R . .
C1M C 0.772(4) 0.574(2) 0.717(3) 0.108(15) Uiso 0.50(2) 1 d P A 1
H1M1 H 0.8463 0.5758 0.7307 0.163 Uiso 0.50(2) 1 calc PR A 1
H1M2 H 0.7511 0.5343 0.7225 0.163 Uiso 0.50(2) 1 calc PR A 1
H1M3 H 0.7497 0.5995 0.7539 0.163 Uiso 0.50(2) 1 calc PR A 1
O1M O 0.718(4) 0.597(2) 0.617(3) 0.20(2) Uiso 0.50(2) 1 d P A 1
H1M H 0.7038 0.5664 0.5884 0.294 Uiso 0.50(2) 1 d PR A 1
C2M C 0.771(2) 0.5001(13) 0.7629(19) 0.056(8) Uiso 0.50(2) 1 d P A 2
H2M1 H 0.7840 0.5294 0.7256 0.085 Uiso 0.50(2) 1 calc PR A 2
H2M2 H 0.7004 0.5031 0.7631 0.085 Uiso 0.50(2) 1 calc PR A 2
H2M3 H 0.7831 0.4615 0.7441 0.085 Uiso 0.50(2) 1 calc PR A 2
O2M O 0.836(2) 0.5093(13) 0.8423(19) 0.103(10) Uiso 0.50(2) 1 d P A 2
H2M H 0.8763 0.5364 0.8419 0.155 Uiso 0.50(2) 1 d PR A 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'
Tm Tm -0.3139 5.2483 '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
O22 Tm1 O21 95.1(4) . .
O22 Tm1 O9 102.9(4) . .
O21 Tm1 O9 152.5(4) . .
O22 Tm1 O3 79.4(4) . .
O21 Tm1 O3 79.1(4) . .
O9 Tm1 O3 124.3(4) . .
O22 Tm1 O25 145.2(4) . .
O21 Tm1 O25 65.6(4) . .
O9 Tm1 O25 88.2(4) . .
O3 Tm1 O25 121.4(4) . .
O22 Tm1 O8 74.4(4) . .
O21 Tm1 O8 84.6(4) . .
O9 Tm1 O8 80.5(4) . .
O3 Tm1 O8 147.6(3) . .
O25 Tm1 O8 75.1(4) . .
O22 Tm1 O4 138.4(4) . .
O21 Tm1 O4 109.4(3) . .
O9 Tm1 O4 69.7(3) . .
O3 Tm1 O4 73.2(3) . .
O25 Tm1 O4 76.4(4) . .
O8 Tm1 O4 139.0(4) . .
O22 Tm1 Mn3 115.9(3) . .
O21 Tm1 Mn3 146.0(3) . .
O9 Tm1 Mn3 35.5(3) . .
O3 Tm1 Mn3 92.7(2) . .
O25 Tm1 Mn3 92.3(3) . .
O8 Tm1 Mn3 115.7(3) . .
O4 Tm1 Mn3 37.5(2) . .
O22 Tm1 Mn2 54.0(3) . .
O21 Tm1 Mn2 96.8(3) . .
O9 Tm1 Mn2 110.5(3) . .
O3 Tm1 Mn2 29.6(2) . .
O25 Tm1 Mn2 151.0(3) . .
O8 Tm1 Mn2 128.3(3) . .
O4 Tm1 Mn2 89.2(3) . .
Mn3 Tm1 Mn2 91.14(7) . .
O22 Tm1 Tm1 130.0(3) . 4_575
O21 Tm1 Tm1 34.9(3) . 4_575
O9 Tm1 Tm1 123.8(3) . 4_575
O3 Tm1 Tm1 87.4(2) . 4_575
O25 Tm1 Tm1 38.1(3) . 4_575
O8 Tm1 Tm1 95.0(3) . 4_575
O4 Tm1 Tm1 79.8(2) . 4_575
Mn3 Tm1 Tm1 112.64(5) . 4_575
Mn2 Tm1 Tm1 115.13(5) . 4_575
O22 Tm1 Tm2 105.8(3) . .
O21 Tm1 Tm2 102.3(3) . .
O9 Tm1 Tm2 92.7(3) . .
O3 Tm1 Tm2 37.2(2) . .
O25 Tm1 Tm2 106.5(3) . .
O8 Tm1 Tm2 173.0(3) . .
O4 Tm1 Tm2 37.6(2) . .
Mn3 Tm1 Tm2 57.74(5) . .
Mn2 Tm1 Tm2 52.59(5) . .
Tm1 Tm1 Tm2 90.131(18) 4_575 .
O24 Tm2 O7 112.9(4) . .
O24 Tm2 O2 143.2(4) . .
O7 Tm2 O2 87.1(4) . .
O24 Tm2 O4 81.8(4) . .
O7 Tm2 O4 133.5(4) . .
O2 Tm2 O4 107.1(4) . .
O24 Tm2 O3 141.7(4) . .
O7 Tm2 O3 69.1(3) . .
O2 Tm2 O3 73.3(4) . .
O4 Tm2 O3 73.1(3) . .
O24 Tm2 O26 77.8(4) . .
O7 Tm2 O26 150.8(4) . .
O2 Tm2 O26 71.3(4) . .
O4 Tm2 O26 73.3(4) . .
O3 Tm2 O26 120.1(4) . .
O24 Tm2 O6 76.0(4) . .
O7 Tm2 O6 76.8(4) . .
O2 Tm2 O6 79.3(5) . .
O4 Tm2 O6 148.3(4) . .
O3 Tm2 O6 136.8(4) . .
O26 Tm2 O6 80.1(5) . .
O24 Tm2 O23 71.2(4) . .
O7 Tm2 O23 76.6(4) . .
O2 Tm2 O23 145.5(4) . .
O4 Tm2 O23 66.8(4) . .
O3 Tm2 O23 72.5(4) . .
O26 Tm2 O23 131.9(4) . .
O6 Tm2 O23 124.6(5) . .
O24 Tm2 Mn2 125.0(3) . .
O7 Tm2 Mn2 36.8(3) . .
O2 Tm2 Mn2 89.8(3) . .
O4 Tm2 Mn2 97.8(2) . .
O3 Tm2 Mn2 35.8(2) . .
O26 Tm2 Mn2 154.8(3) . .
O6 Tm2 Mn2 113.4(3) . .
O23 Tm2 Mn2 59.1(3) . .
O24 Tm2 Mn3 55.7(3) . .
O7 Tm2 Mn3 117.5(3) . .
O2 Tm2 Mn3 142.2(3) . .
O4 Tm2 Mn3 35.1(2) . .
O3 Tm2 Mn3 88.5(3) . .
O26 Tm2 Mn3 91.2(3) . .
O6 Tm2 Mn3 131.7(3) . .
O23 Tm2 Mn3 40.9(3) . .
Mn2 Tm2 Mn3 94.31(7) . .
O24 Tm2 Tm1 110.3(3) . .
O7 Tm2 Tm1 97.0(3) . .
O2 Tm2 Tm1 96.6(3) . .
O4 Tm2 Tm1 38.7(2) . .
O3 Tm2 Tm1 36.0(3) . .
O26 Tm2 Tm1 104.5(3) . .
O6 Tm2 Tm1 172.7(3) . .
O23 Tm2 Tm1 56.4(3) . .
Mn2 Tm2 Tm1 60.25(5) . .
Mn3 Tm2 Tm1 54.60(5) . .
O24 Tm2 Tm2 116.4(3) . 4_575
O7 Tm2 Tm2 123.9(3) . 4_575
O2 Tm2 Tm2 36.8(3) . 4_575
O4 Tm2 Tm2 79.3(2) . 4_575
O3 Tm2 Tm2 87.3(2) . 4_575
O26 Tm2 Tm2 38.5(3) . 4_575
O6 Tm2 Tm2 90.4(4) . 4_575
O23 Tm2 Tm2 144.2(3) . 4_575
Mn2 Tm2 Tm2 117.49(5) . 4_575
Mn3 Tm2 Tm2 111.62(4) . 4_575
Tm1 Tm2 Tm2 89.869(18) . 4_575
O11 Tm3 O3 122.0(3) . 4_575
O11 Tm3 O3 122.0(3) . .
O3 Tm3 O3 95.3(5) 4_575 .
O11 Tm3 N11 71.3(6) . .
O3 Tm3 N11 77.1(4) 4_575 .
O3 Tm3 N11 77.1(4) . .
O11 Tm3 O2 156.5(5) . .
O3 Tm3 O2 71.3(3) 4_575 .
O3 Tm3 O2 71.3(3) . .
N11 Tm3 O2 132.3(6) . .
O11 Tm3 O5 82.9(5) . .
O3 Tm3 O5 118.5(3) 4_575 .
O3 Tm3 O5 118.5(3) . .
N11 Tm3 O5 154.1(6) . .
O2 Tm3 O5 73.6(5) . .
O11 Tm3 O12 70.8(3) . .
O3 Tm3 O12 160.5(4) 4_575 .
O3 Tm3 O12 65.3(4) . .
N11 Tm3 O12 95.4(3) . .
O2 Tm3 O12 102.6(3) . .
O5 Tm3 O12 75.5(3) . .
O11 Tm3 O12 70.8(2) . 4_575
O3 Tm3 O12 65.3(4) 4_575 4_575
O3 Tm3 O12 160.5(4) . 4_575
N11 Tm3 O12 95.4(3) . 4_575
O2 Tm3 O12 102.6(3) . 4_575
O5 Tm3 O12 75.5(3) . 4_575
O12 Tm3 O12 134.0(5) . 4_575
O11 Tm3 Mn2 98.69(5) . .
O3 Tm3 Mn2 127.8(2) 4_575 .
O3 Tm3 Mn2 32.6(2) . .
N11 Tm3 Mn2 88.29(9) . .
O2 Tm3 Mn2 83.94(6) . .
O5 Tm3 Mn2 95.79(7) . .
O12 Tm3 Mn2 32.9(3) . .
O12 Tm3 Mn2 166.9(3) 4_575 .
O11 Tm3 Mn2 98.69(5) . 4_575
O3 Tm3 Mn2 32.6(2) 4_575 4_575
O3 Tm3 Mn2 127.8(2) . 4_575
N11 Tm3 Mn2 88.29(9) . 4_575
O2 Tm3 Mn2 83.94(6) . 4_575
O5 Tm3 Mn2 95.79(7) . 4_575
O12 Tm3 Mn2 166.9(3) . 4_575
O12 Tm3 Mn2 32.9(3) 4_575 4_575
Mn2 Tm3 Mn2 160.16(9) . 4_575
O11 Tm3 Tm2 150.68(3) . 4_575
O3 Tm3 Tm2 35.8(2) 4_575 4_575
O3 Tm3 Tm2 84.9(2) . 4_575
N11 Tm3 Tm2 108.1(4) . 4_575
O2 Tm3 Tm2 35.7(2) . 4_575
O5 Tm3 Tm2 94.4(3) . 4_575
O12 Tm3 Tm2 136.9(2) . 4_575
O12 Tm3 Tm2 80.3(2) 4_575 4_575
Mn2 Tm3 Tm2 110.62(5) . 4_575
Mn2 Tm3 Tm2 52.37(4) 4_575 4_575
O11 Tm3 Tm2 150.68(3) . .
O3 Tm3 Tm2 84.9(2) 4_575 .
O3 Tm3 Tm2 35.8(2) . .
N11 Tm3 Tm2 108.1(4) . .
O2 Tm3 Tm2 35.7(2) . .
O5 Tm3 Tm2 94.4(3) . .
O12 Tm3 Tm2 80.3(2) . .
O12 Tm3 Tm2 136.9(2) 4_575 .
Mn2 Tm3 Tm2 52.37(4) . .
Mn2 Tm3 Tm2 110.62(5) 4_575 .
Tm2 Tm3 Tm2 58.51(3) 4_575 .
O4 Mn1 O4 98.7(6) . 4_575
O4 Mn1 N16 88.5(5) . .
O4 Mn1 N16 88.5(5) 4_575 .
O4 Mn1 O1 84.6(4) . .
O4 Mn1 O1 176.7(5) 4_575 .
N16 Mn1 O1 91.3(5) . .
O4 Mn1 O1 176.7(5) . 4_575
O4 Mn1 O1 84.6(4) 4_575 4_575
N16 Mn1 O1 91.3(5) . 4_575
O1 Mn1 O1 92.1(7) . 4_575
O4 Mn1 N15 91.5(4) . .
O4 Mn1 N15 91.5(4) 4_575 .
N16 Mn1 N15 180.0(8) . .
O1 Mn1 N15 88.7(5) . .
O1 Mn1 N15 88.7(5) 4_575 .
O4 Mn1 Mn3 37.9(3) . .
O4 Mn1 Mn3 136.6(3) 4_575 .
N16 Mn1 Mn3 91.64(8) . .
O1 Mn1 Mn3 46.7(3) . .
O1 Mn1 Mn3 138.8(4) 4_575 .
N15 Mn1 Mn3 88.36(8) . .
O4 Mn1 Mn3 136.6(3) . 4_575
O4 Mn1 Mn3 37.9(3) 4_575 4_575
N16 Mn1 Mn3 91.64(8) . 4_575
O1 Mn1 Mn3 138.8(4) . 4_575
O1 Mn1 Mn3 46.7(3) 4_575 4_575
N15 Mn1 Mn3 88.36(8) . 4_575
Mn3 Mn1 Mn3 173.50(14) . 4_575
O13 Mn2 O12 92.9(5) . .
O13 Mn2 O3 177.9(6) . .
O12 Mn2 O3 89.1(5) . .
O13 Mn2 O7 94.2(5) . .
O12 Mn2 O7 94.3(5) . .
O3 Mn2 O7 86.6(4) . .
O13 Mn2 N12 91.7(6) . .
O12 Mn2 N12 87.0(5) . .
O3 Mn2 N12 87.4(5) . .
O7 Mn2 N12 173.9(6) . .
O13 Mn2 N13 86.7(6) . .
O12 Mn2 N13 178.2(5) . .
O3 Mn2 N13 91.3(5) . .
O7 Mn2 N13 87.5(5) . .
N12 Mn2 N13 91.3(6) . .
O13 Mn2 Tm2 133.4(4) . .
O12 Mn2 Tm2 108.8(4) . .
O3 Mn2 Tm2 46.6(3) . .
O7 Mn2 Tm2 45.0(3) . .
N12 Mn2 Tm2 129.0(4) . .
N13 Mn2 Tm2 72.6(4) . .
O13 Mn2 Tm3 139.5(4) . .
O12 Mn2 Tm3 46.9(4) . .
O3 Mn2 Tm3 42.5(3) . .
O7 Mn2 Tm3 86.0(4) . .
N12 Mn2 Tm3 90.5(4) . .
N13 Mn2 Tm3 133.6(4) . .
Tm2 Mn2 Tm3 70.59(6) . .
O13 Mn2 Tm1 141.4(4) . .
O12 Mn2 Tm1 111.9(4) . .
O3 Mn2 Tm1 36.6(3) . .
O7 Mn2 Tm1 112.1(3) . .
N12 Mn2 Tm1 62.0(4) . .
N13 Mn2 Tm1 67.6(4) . .
Tm2 Mn2 Tm1 67.16(6) . .
Tm3 Mn2 Tm1 72.68(5) . .
O14 Mn3 O9 91.8(5) . .
O14 Mn3 N14 87.9(6) . .
O9 Mn3 N14 172.0(6) . .
O14 Mn3 O4 171.4(5) . .
O9 Mn3 O4 85.0(4) . .
N14 Mn3 O4 96.3(5) . .
O14 Mn3 O23 111.9(5) . .
O9 Mn3 O23 89.9(4) . .
N14 Mn3 O23 82.7(5) . .
O4 Mn3 O23 76.2(4) . .
O14 Mn3 O1 99.8(4) . .
O9 Mn3 O1 102.0(4) . .
N14 Mn3 O1 85.9(5) . .
O4 Mn3 O1 73.1(4) . .
O23 Mn3 O1 145.8(4) . .
O14 Mn3 Mn1 137.1(4) . .
O9 Mn3 Mn1 92.5(3) . .
N14 Mn3 Mn1 93.1(5) . .
O4 Mn3 Mn1 35.4(3) . .
O23 Mn3 Mn1 110.8(3) . .
O1 Mn3 Mn1 37.7(3) . .
O14 Mn3 Tm1 133.0(4) . .
O9 Mn3 Tm1 42.9(3) . .
N14 Mn3 Tm1 134.7(5) . .
O4 Mn3 Tm1 46.5(3) . .
O23 Mn3 Tm1 65.9(3) . .
O1 Mn3 Tm1 101.8(3) . .
Mn1 Mn3 Tm1 70.60(8) . .
O14 Mn3 Tm2 146.2(4) . .
O9 Mn3 Tm2 109.8(3) . .
N14 Mn3 Tm2 67.1(5) . .
O4 Mn3 Tm2 42.0(3) . .
O23 Mn3 Tm2 45.3(3) . .
O1 Mn3 Tm2 100.7(3) . .
Mn1 Mn3 Tm2 69.62(8) . .
Tm1 Mn3 Tm2 67.66(6) . .
C11 O11 Tm3 144.2(15) . .
N11 O21 Tm1 119.4(5) . .
N11 O21 Tm1 119.4(5) . 4_575
Tm1 O21 Tm1 110.2(5) . 4_575
C71 N11 O21 113.4(14) . .
C71 N11 Tm3 140.2(14) . .
O21 N11 Tm3 106.5(10) . .
O11 C11 C61 125(2) . .
O11 C11 C21 118(2) . .
C61 C11 C21 116.8(18) . .
C31 C21 C11 120(2) . .
C31 C21 H21 119.9 . .
C11 C21 H21 119.9 . .
C21 C31 C41 123(2) . .
C21 C31 H31 118.6 . .
C41 C31 H31 118.6 . .
C51 C41 C31 119(2) . .
C51 C41 H41 120.3 . .
C31 C41 H41 120.3 . .
C41 C51 C61 121(2) . .
C41 C51 H51 119.7 . .
C61 C51 H51 119.7 . .
C11 C61 C51 120(2) . .
C11 C61 C71 123.8(17) . .
C51 C61 C71 116(2) . .
N11 C71 C81 123.3(19) . .
N11 C71 C61 115.4(16) . .
C81 C71 C61 121.2(17) . .
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 117.7(12) . .
C12 O12 Tm3 131.4(10) . .
Mn2 O12 Tm3 100.2(5) . .
N12 O22 Tm1 118.3(9) . .
O22 N12 C72 122.5(13) . .
O22 N12 Mn2 115.1(9) . .
C72 N12 Mn2 122.4(12) . .
O12 C12 C22 116.8(18) . .
O12 C12 C62 120.8(17) . .
C22 C12 C62 122.2(15) . .
C12 C22 C32 119(2) . .
C12 C22 H22 120.7 . .
C32 C22 H22 120.7 . .
C22 C32 C42 119(2) . .
C22 C32 H32 120.3 . .
C42 C32 H32 120.3 . .
C52 C42 C32 121.3(19) . .
C52 C42 H42 119.4 . .
C32 C42 H42 119.4 . .
C42 C52 C62 120(2) . .
C42 C52 H52 120.2 . .
C62 C52 H52 120.2 . .
C52 C62 C12 118.5(18) . .
C52 C62 C72 119.5(17) . .
C12 C62 C72 121.8(15) . .
N12 C72 C62 122.3(16) . .
N12 C72 C82 117.6(17) . .
C62 C72 C82 120.0(15) . .
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 123.1(13) . .
N13 O23 Mn3 142.9(9) . .
N13 O23 Tm2 113.9(9) . .
Mn3 O23 Tm2 93.9(4) . .
C73 N13 O23 117.5(14) . .
C73 N13 Mn2 129.5(13) . .
O23 N13 Mn2 112.8(10) . .
O13 C13 C63 123(2) . .
O13 C13 C23 118(2) . .
C63 C13 C23 120(2) . .
C33 C23 C13 122(3) . .
C33 C23 H23 119.1 . .
C13 C23 H23 119.1 . .
C43 C33 C23 119(2) . .
C43 C33 H33 120.5 . .
C23 C33 H33 120.5 . .
C33 C43 C53 123(2) . .
C33 C43 H43 118.4 . .
C53 C43 H43 118.4 . .
C43 C53 C63 116(2) . .
C43 C53 H53 122.2 . .
C63 C53 H53 122.2 . .
C13 C63 C53 120(2) . .
C13 C63 C73 125(2) . .
C53 C63 C73 114(2) . .
N13 C73 C83 119.5(17) . .
N13 C73 C63 114.2(19) . .
C83 C73 C63 126.3(19) . .
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 121.9(11) . .
N14 O24 Tm2 120.8(8) . .
C74 N14 O24 116.4(14) . .
C74 N14 Mn3 127.3(14) . .
O24 N14 Mn3 116.3(9) . .
O14 C14 C64 123.2(16) . .
O14 C14 C24 116.5(17) . .
C64 C14 C24 120.1(16) . .
C34 C24 C14 119(2) . .
C34 C24 H24 120.6 . .
C14 C24 H24 120.6 . .
C44 C34 C24 120(2) . .
C44 C34 H34 119.8 . .
C24 C34 H34 119.8 . .
C34 C44 C54 121.3(19) . .
C34 C44 H44 119.4 . .
C54 C44 H44 119.4 . .
C44 C54 C64 121(2) . .
C44 C54 H54 119.3 . .
C64 C54 H54 119.3 . .
C14 C64 C54 117.5(18) . .
C14 C64 C74 121.2(15) . .
C54 C64 C74 121.2(18) . .
N14 C74 C64 121.1(16) . .
N14 C74 C84 118.6(19) . .
C64 C74 C84 120.3(16) . .
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 . .
C15 O1 C16 74.1(12) . .
C15 O1 Mn1 111.9(10) . .
C16 O1 Mn1 112.7(10) . .
C15 O1 Mn3 132.7(9) . .
C16 O1 Mn3 130.2(10) . .
Mn1 O1 Mn3 95.5(4) . .
N15 O25 Tm1 114.7(5) . .
N15 O25 Tm1 114.7(5) . 4_575
Tm1 O25 Tm1 103.7(5) . 4_575
C75 N15 O25 124.3(15) . .
C75 N15 Mn1 124.8(14) . .
O25 N15 Mn1 110.9(11) . .
C25 C15 C65 120.0 . .
C25 C15 O1 113.4(12) . .
C65 C15 O1 126.2(12) . .
C25 C15 C65 120.7 . 4_575
O1 C15 C65 122.5(13) . 4_575
C15 C25 C35 120.0 . .
C15 C25 H25 120.0 . .
C35 C25 H25 120.0 . .
C45 C35 C25 120.0 . .
C45 C35 H35 120.0 . .
C25 C35 H35 120.0 . .
C35 C45 C55 120.0 . .
C35 C45 H45 120.0 . .
C55 C45 H45 120.0 . .
C65 C55 C45 120.0 . .
C65 C55 H55 120.0 . .
C45 C55 H55 120.0 . .
C65 C65 C55 84.1 4_575 .
C65 C65 C15 116.1 4_575 .
C55 C65 C15 120.0 . .
C65 C65 C75 73.6(7) 4_575 .
C55 C65 C75 116.3(14) . .
C15 C65 C75 123.5(14) . .
C65 C65 C55 63.2(12) 4_575 4_575
C15 C65 C55 127.3(3) . 4_575
C75 C65 C55 107.3(15) . 4_575
C55 C65 C15 104.6(7) . 4_575
C15 C65 C15 75.5(11) . 4_575
C75 C65 C15 95.5(9) . 4_575
C55 C65 C15 87.4(9) 4_575 4_575
N15 C75 C65 117.6(18) . 4_575
N15 C75 C65 117.6(18) . .
N15 C75 C85 115.8(18) . .
C65 C75 C85 123.6(19) 4_575 .
C65 C75 C85 123.6(18) . .
C75 C85 H85A 109.5 . .
C75 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C75 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
N16 O26 Tm2 114.3(6) . .
N16 O26 Tm2 114.3(6) . 4_575
Tm2 O26 Tm2 102.9(5) . 4_575
C76 N16 O26 114.4(18) . .
C76 N16 Mn1 131.5(19) . .
O26 N16 Mn1 114.2(11) . .
C26 C16 C66 120.0 . .
C26 C16 O1 113.0(13) . .
C66 C16 O1 126.7(13) . .
C36 C26 C16 120.0 . .
C36 C26 H26 120.0 . .
C16 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 C56 86.8 4_575 .
C66 C66 C16 115.3 4_575 .
C56 C66 C16 120.0 . .
C66 C66 C76 71.0(8) 4_575 .
C56 C66 C76 117.1(13) . .
C16 C66 C76 122.8(13) . .
C66 C66 C56 55.1(13) 4_575 4_575
C16 C66 C56 129.49(13) . 4_575
C76 C66 C56 101.7(15) . 4_575
N16 C76 C86 123(2) . .
N16 C76 C66 112(2) . 4_575
C86 C76 C66 121.2(18) . 4_575
N16 C76 C66 112.3(19) . .
C86 C76 C66 121.2(17) . .
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 . .
Tm2 O2 Tm2 106.4(6) 4_575 .
Tm2 O2 Tm3 107.0(4) 4_575 .
Tm2 O2 Tm3 107.0(4) . .
Mn2 O3 Tm1 113.8(5) . .
Mn2 O3 Tm2 97.6(4) . .
Tm1 O3 Tm2 106.8(4) . .
Mn2 O3 Tm3 104.9(5) . .
Tm1 O3 Tm3 122.8(4) . .
Tm2 O3 Tm3 107.9(4) . .
Mn1 O4 Mn3 106.7(5) . .
Mn1 O4 Tm2 123.7(5) . .
Mn3 O4 Tm2 102.9(4) . .
Mn1 O4 Tm1 119.2(5) . .
Mn3 O4 Tm1 96.0(4) . .
Tm2 O4 Tm1 103.7(4) . .
C6 O6 Tm2 137.0(12) . .
C6 O6 H6 111.5 . .
Tm2 O6 H6 111.5 . .
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 120.6(12) . .
C7 O7 Tm2 139.9(12) . .
Mn2 O7 Tm2 98.2(4) . .
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 Tm1 131.7(12) . .
C8 O8 H8 114.2 . .
Tm1 O8 H8 114.2 . .
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 121.8(10) . .
C9 O9 Tm1 135.9(10) . .
Mn3 O9 Tm1 101.5(5) . .
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 . .
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 105.6 . .
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 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 O22 2.246(11) .
Tm1 O21 2.252(7) .
Tm1 O9 2.266(10) .
Tm1 O3 2.271(10) .
Tm1 O25 2.348(8) .
Tm1 O8 2.379(10) .
Tm1 O4 2.379(9) .
Tm1 Mn3 3.260(3) .
Tm1 Mn2 3.485(3) .
Tm1 Tm1 3.6942(16) 4_575
Tm1 Tm2 3.6996(13) .
Tm2 O24 2.268(10) .
Tm2 O7 2.278(11) .
Tm2 O2 2.317(9) .
Tm2 O4 2.324(10) .
Tm2 O3 2.336(8) .
Tm2 O26 2.372(8) .
Tm2 O6 2.378(12) .
Tm2 O23 2.409(11) .
Tm2 Mn2 3.189(3) .
Tm2 Mn3 3.382(3) .
Tm2 Tm2 3.7111(18) 4_575
Tm3 O11 2.167(14) .
Tm3 O3 2.362(11) 4_575
Tm3 O3 2.362(11) .
Tm3 N11 2.404(15) .
Tm3 O2 2.406(12) .
Tm3 O5 2.407(16) .
Tm3 O12 2.506(12) .
Tm3 O12 2.506(12) 4_575
Tm3 Mn2 3.378(3) .
Tm3 Mn2 3.378(3) 4_575
Tm3 Tm2 3.7972(16) 4_575
Mn1 O4 1.879(10) .
Mn1 O4 1.879(10) 4_575
Mn1 N16 1.882(17) .
Mn1 O1 1.910(11) .
Mn1 O1 1.910(11) 4_575
Mn1 N15 2.008(15) .
Mn1 Mn3 3.107(3) .
Mn1 Mn3 3.107(3) 4_575
Mn2 O13 1.856(13) .
Mn2 O12 1.865(12) .
Mn2 O3 1.883(10) .
Mn2 O7 1.931(10) .
Mn2 N12 2.001(13) .
Mn2 N13 2.013(15) .
Mn3 O14 1.854(12) .
Mn3 O9 1.934(10) .
Mn3 N14 1.946(14) .
Mn3 O4 1.994(10) .
Mn3 O23 2.218(11) .
Mn3 O1 2.273(11) .
O11 C11 1.26(2) .
O21 N11 1.44(2) .
O21 Tm1 2.252(7) 4_575
N11 C71 1.33(2) .
C11 C61 1.40(3) .
C11 C21 1.41(3) .
C21 C31 1.36(3) .
C21 H21 0.9500 .
C31 C41 1.36(3) .
C31 H31 0.9500 .
C41 C51 1.34(3) .
C41 H41 0.9500 .
C51 C61 1.42(3) .
C51 H51 0.9500 .
C61 C71 1.52(3) .
C71 C81 1.44(3) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
O12 C12 1.386(19) .
O22 N12 1.319(17) .
N12 C72 1.32(2) .
C12 C22 1.40(3) .
C12 C62 1.41(3) .
C22 C32 1.40(3) .
C22 H22 0.9500 .
C32 C42 1.41(3) .
C32 H32 0.9500 .
C42 C52 1.40(3) .
C42 H42 0.9500 .
C52 C62 1.40(2) .
C52 H52 0.9500 .
C62 C72 1.42(3) .
C72 C82 1.49(2) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
O13 C13 1.33(3) .
O23 N13 1.376(16) .
N13 C73 1.33(2) .
C13 C63 1.36(3) .
C13 C23 1.40(3) .
C23 C33 1.38(3) .
C23 H23 0.9500 .
C33 C43 1.35(3) .
C33 H33 0.9500 .
C43 C53 1.43(3) .
C43 H43 0.9500 .
C53 C63 1.46(3) .
C53 H53 0.9500 .
C63 C73 1.50(3) .
C73 C83 1.50(3) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
O14 C14 1.331(19) .
O24 N14 1.349(18) .
N14 C74 1.32(2) .
C14 C64 1.39(2) .
C14 C24 1.41(3) .
C24 C34 1.40(3) .
C24 H24 0.9500 .
C34 C44 1.34(3) .
C34 H34 0.9500 .
C44 C54 1.35(3) .
C44 H44 0.9500 .
C54 C64 1.41(2) .
C54 H54 0.9500 .
C64 C74 1.42(3) .
C74 C84 1.54(3) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
O1 C15 1.391(17) .
O1 C16 1.424(16) .
O25 N15 1.38(2) .
O25 Tm1 2.348(8) 4_575
N15 C75 1.27(3) .
C15 C25 1.3900 .
C15 C65 1.3900 .
C15 C65 1.915(18) 4_575
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 0.84(2) 4_575
C65 C75 1.49(2) .
C65 C55 1.549(17) 4_575
C65 C15 1.915(17) 4_575
C75 C65 1.49(2) 4_575
C75 C85 1.53(3) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
O26 N16 1.41(2) .
O26 Tm2 2.372(8) 4_575
N16 C76 1.28(3) .
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 1.05(3) 4_575
C66 C76 1.61(3) .
C66 C56 1.69(3) 4_575
C76 C86 1.45(3) .
C76 C66 1.61(3) 4_575
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
O2 Tm2 2.317(9) 4_575
O6 C6 1.399(19) .
O6 H6 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
O7 C7 1.45(2) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
O8 C8 1.42(2) .
O8 H8 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O9 C9 1.42(2) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C1M O1M 1.72(7) .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1M H1M 0.8400 .
C2M O2M 1.39(4) .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
O2M H2M 0.8400 .
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 2.12 3.027(16) 159.4 1_554
O8 H8 Cl2 0.95 2.18 3.003(12) 143.8 1_455
