#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320096.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_4320096
loop_
_publ_author_name
'Pau Artus'
'Colette Boskovic'
'Jae Yoo'
'William E. Streib'
'Louis-Claude Brunel'
'David N. Hendrickson'
'George Christou'
_publ_section_title
;
 Single-Molecule Magnets: Site-Specific Ligand Abstraction from
 [Mn12O12(O2CR)16(H2O)4] and the Preparation and Properties of
 [Mn12O12(NO3)4(O2CCH2But)12(H2O)4]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4199
_journal_page_last               4210
_journal_paper_doi               10.1021/ic010252g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C72 H140 Mn12 N4 O52, C H3 N O2'
_chemical_formula_sum            'C73 H143 Mn12 N5 O54'
_chemical_formula_weight         2614.2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 104.606(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.280(5)
_cell_length_b                   34.430(8)
_cell_length_c                   33.023(8)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    105
_cell_measurement_theta_max      15.18
_cell_measurement_theta_min      9.92
_cell_volume                     23413(10)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            17453
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.5643
_diffrn_reflns_theta_min         3.01678
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.3328
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat plate'
_exptl_crystal_F_000             10784
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.86
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000000004(4)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.7088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         9631
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.1459
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                9631
_reflns_number_total             15362
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic010252g.cif
_cod_data_source_block           MSC99034
_cod_original_cell_volume        23413(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4320096
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-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_disorder_group
_atom_site_disorder_assembly
MN1 MN 0.84956(7) 0.91125(4) 0.88455(5) 0.0183(5) Uani 1 0 .
MN2 MN 0.77561(7) 0.86846(4) 0.92938(5) 0.0170(5) Uani 1 0 .
MN3 MN 0.82941(7) 0.82750(4) 0.87180(5) 0.0173(5) Uani 1 0 .
MN4 MN 0.91686(7) 0.85699(4) 0.94409(4) 0.0159(5) Uani 1 0 .
MN5 MN 0.87265(7) 0.99011(4) 0.89545(5) 0.0218(6) Uani 1 0 .
MN6 MN 0.73149(7) 0.96464(4) 0.91536(5) 0.0217(6) Uani 1 0 .
MN7 MN 0.64408(7) 0.88427(4) 0.91801(5) 0.0215(6) Uani 1 0 .
MN8 MN 0.67253(7) 0.80229(4) 0.86834(5) 0.0193(5) Uani 1 0 .
MN9 MN 0.80403(7) 0.74942(4) 0.85786(4) 0.0178(5) Uani 1 0 .
MN10 MN 0.95260(7) 0.76481(4) 0.91787(5) 0.0176(5) Uani 1 0 .
MN11 MN 1.04926(7) 0.84057(4) 0.95803(4) 0.0176(5) Uani 1 0 .
MN12 MN 1.00922(7) 0.93410(4) 0.92765(5) 0.0194(5) Uani 1 0 .
O13 O 0.7804(3) 0.87436(17) 0.8723(2) 0.019(2) Uani 1 0 .
O14 O 0.8551(3) 0.89780(16) 0.94098(19) 0.019(2) Uani 1 0 .
O15 O 0.8368(3) 0.82769(16) 0.93045(19) 0.017(2) Uani 1 0 .
O16 O 0.8989(3) 0.86360(17) 0.88490(19) 0.021(2) Uani 1 0 .
O17 O 0.9215(3) 0.94365(16) 0.9031(2) 0.020(2) Uani 1 0 .
O18 O 0.8007(3) 0.95609(17) 0.8897(2) 0.025(3) Uani 1 0 .
O19 O 0.7223(3) 0.91178(17) 0.92584(19) 0.020(2) Uani 1 0 .
O20 O 0.6961(3) 0.84215(17) 0.90913(19) 0.021(2) Uani 1 0 .
O21 O 0.7584(3) 0.79420(17) 0.8646(2) 0.021(2) Uani 1 0 .
O22 O 0.8787(3) 0.78092(16) 0.87742(19) 0.017(2) Uani 1 0 .
O23 O 0.9687(3) 0.81411(17) 0.94235(19) 0.019(2) Uani 1 0 .
O24 O 0.9934(3) 0.88487(17) 0.94791(19) 0.019(2) Uani 1 0 .
O25 O 0.8444(3) 0.91942(18) 0.8271(2) 0.022(3) Uani 1 0 .
C26 C 0.8505(5) 0.9533(3) 0.8098(3) 0.033(4) Uani 1 0 .
O27 O 0.8622(3) 0.98445(19) 0.8293(2) 0.030(3) Uani 1 0 .
C28 C 0.8427(8) 0.9527(4) 0.7632(4) 0.063(7) Uani 1 0 .
C29 C 0.7765(9) 0.9621(5) 0.7376(6) 0.088(5) Uiso 1 0 .
C30 C 0.7343(13) 0.9264(8) 0.7447(8) 0.161(10) Uiso 1 0 .
C31 C 0.7455(16) 0.9970(10) 0.7480(10) 0.213(13) Uiso 1 0 .
C32 C 0.7725(12) 0.9622(7) 0.6908(8) 0.157(9) Uiso 1 0 .
O33 O 0.7776(3) 0.85959(16) 0.98655(19) 0.017(2) Uani 1 0 .
C34 C 0.7301(6) 0.8611(3) 1.0030(3) 0.028(4) Uani 1 0 .
O35 O 0.6716(3) 0.86867(19) 0.9833(2) 0.026(3) Uani 1 0 .
C36 C 0.7458(6) 0.8540(3) 1.0497(3) 0.036(4) Uani 1 0 .
C37 C 0.7364(5) 0.8889(3) 1.0760(3) 0.029(4) Uani 1 0 .
C38 C 0.7589(6) 0.8772(3) 1.1215(3) 0.039(5) Uani 1 0 .
C39 C 0.7821(9) 0.9205(4) 1.0676(4) 0.083(8) Uani 1 0 .
C40 C 0.6681(8) 0.9018(6) 1.0683(4) 0.099(8) Uani 1 0 .
O41 O 0.8227(3) 0.83084(17) 0.8132(2) 0.020(2) Uani 1 0 .
C42 C 0.8120(5) 0.8024(3) 0.7867(3) 0.023(4) Uani 1 0 .
O43 O 0.8027(3) 0.76829(19) 0.79529(19) 0.023(3) Uani 1 0 .
C44 C 0.8084(5) 0.8150(3) 0.7419(3) 0.032(4) Uani 1 0 .
C45 C 0.8365(5) 0.7888(3) 0.7147(3) 0.034(4) Uani 1 0 .
C46 C 0.8346(6) 0.8109(4) 0.6733(3) 0.045(5) Uani 1 0 .
C47 C 0.9060(6) 0.7775(4) 0.7361(4) 0.053(5) Uani 1 0 .
C48 C 0.7952(7) 0.7519(4) 0.7025(4) 0.057(6) Uani 1 0 .
O49 O 0.9292(3) 0.85325(17) 1.00310(19) 0.019(2) Uani 1 0 .
C50 C 0.9862(5) 0.8467(3) 1.0295(3) 0.020(4) Uani 1 0 .
O51 O 1.0382(3) 0.84275(17) 1.02057(19) 0.019(2) Uani 1 0 .
C52 C 0.9805(5) 0.8429(3) 1.0740(3) 0.034(4) Uani 1 0 .
C53 C 0.9966(6) 0.8023(3) 1.0924(4) 0.038(5) Uani 1 0 .
C54 C 0.9689(6) 0.7988(3) 1.1301(3) 0.041(5) Uani 1 0 .
C55 C 0.9653(7) 0.7714(3) 1.0591(4) 0.051(5) Uani 1 0 .
C56 C 1.0716(6) 0.7965(4) 1.1053(4) 0.053(5) Uani 1 0 .
O57 O 0.8215(4) 1.03695(18) 0.8858(2) 0.033(3) Uani 1 0 .
C58 C 0.7674(6) 1.0436(3) 0.8925(3) 0.033(5) Uani 1 0 .
O59 O 0.7320(3) 1.02071(19) 0.9057(2) 0.032(3) Uani 1 0 .
C60 C 0.7415(7) 1.0855(3) 0.8865(4) 0.056(6) Uani 1 0 .
C61 C 0.7333(8) 1.1023(5) 0.8454(5) 0.080(5) Uiso 1 0 .
C62 C 0.7032(8) 1.1428(4) 0.8427(4) 0.068(7) Uani 1 0 .
C63 C 0.6683(11) 1.0727(6) 0.8208(7) 0.132(8) Uiso 1 0 .
C64 C 0.7718(9) 1.0945(5) 0.8156(6) 0.095(6) Uiso 1 0 .
O65 O 0.9465(3) 1.02337(18) 0.9019(2) 0.026(3) Uani 1 0 .
C66 C 1.0052(6) 1.0158(3) 0.8994(3) 0.030(4) Uani 1 0 .
O67 O 1.0325(3) 0.98317(19) 0.9067(2) 0.027(3) Uani 1 0 .
C68 C 1.0424(5) 1.0473(3) 0.8832(4) 0.034(4) Uani 1 0 .
C69 C 1.0269(5) 1.0517(3) 0.8360(3) 0.033(4) Uani 1 0 .
C70 C 1.0724(7) 1.0827(4) 0.8260(4) 0.062(6) Uani 1 0 .
C71 C 0.9567(7) 1.0650(4) 0.8181(4) 0.072(6) Uani 1 0 .
C72 C 1.0383(8) 1.0125(5) 0.8170(4) 0.081(8) Uani 1 0 .
O73 O 0.6642(3) 0.97761(19) 0.9435(2) 0.028(3) Uani 1 0 .
C74 C 0.6092(6) 0.9623(3) 0.9416(4) 0.037(5) Uani 1 0 .
O75 O 0.5952(3) 0.9277(2) 0.9311(2) 0.037(3) Uani 1 0 .
C76 C 0.5585(5) 0.9862(3) 0.9553(4) 0.042(5) Uani 1 0 .
C77 C 0.5238(6) 1.0151(4) 0.9223(5) 0.062(6) Uani 1 0 .
C78 C 0.5698(8) 1.0475(5) 0.9160(6) 0.095(9) Uani 1 0 .
C79 C 0.4668(7) 1.0325(4) 0.9360(7) 0.102(9) Uani 1 0 .
C80 C 0.5009(11) 0.9963(7) 0.8807(8) 0.138(8) Uiso 1 0 .
O81 O 0.5638(3) 0.85486(19) 0.9083(2) 0.024(3) Uani 1 0 .
C82 C 0.5446(5) 0.8283(3) 0.8817(3) 0.030(4) Uani 1 0 .
O83 O 0.5800(3) 0.80905(19) 0.8634(2) 0.028(3) Uani 1 0 .
C84 C 0.4730(5) 0.8204(3) 0.8683(4) 0.035(4) Uani 1 0 .
C85 C 0.4321(6) 0.8489(4) 0.8371(5) 0.055(6) Uani 1 0 .
C86 C 0.4362(7) 0.8892(4) 0.8560(5) 0.071(6) Uani 1 0 .
C87 C 0.3618(6) 0.8357(4) 0.8255(5) 0.081(7) Uani 1 0 .
C88 C 0.4561(7) 0.8477(4) 0.7972(5) 0.075(7) Uani 1 0 .
O89 O 0.6423(3) 0.75965(18) 0.82882(19) 0.024(2) Uani 1 0 .
C90 C 0.6669(5) 0.7275(3) 0.8245(3) 0.021(2) Uiso 1 0 .
O91 O 0.7262(3) 0.71889(17) 0.84061(19) 0.021(2) Uani 1 0 .
C92 C 0.6256(5) 0.6973(3) 0.7980(3) 0.025(4) Uani 1 0 .
C93 C 0.6382(5) 0.6931(3) 0.7539(3) 0.026(4) Uani 1 0 .
C94 C 0.5899(6) 0.6620(3) 0.7307(3) 0.036(4) Uani 1 0 .
C95 C 0.6276(7) 0.7316(4) 0.7297(4) 0.057(6) Uani 1 0 .
C96 C 0.7072(7) 0.6788(4) 0.7568(4) 0.060(6) Uani 1 0 .
O97 O 0.8507(3) 0.70289(18) 0.8503(2) 0.026(3) Uani 1 0 .
C98 C 0.9083(5) 0.6925(3) 0.8688(3) 0.021(4) Uani 1 0 .
O99 O 0.9485(3) 0.71225(18) 0.8958(2) 0.024(3) Uani 1 0 .
C100 C 0.9318(5) 0.6534(3) 0.8575(3) 0.026(4) Uani 1 0 .
C101 C 0.9517(5) 0.6542(3) 0.8157(3) 0.031(4) Uani 1 0 .
C102 C 0.9829(7) 0.6156(4) 0.8117(4) 0.057(6) Uani 1 0 .
C103 C 0.8938(6) 0.6604(3) 0.7793(3) 0.046(5) Uani 1 0 .
C104 C 1.0024(7) 0.6862(4) 0.8166(4) 0.058(6) Uani 1 0 .
O105 O 1.0286(3) 0.74473(17) 0.9581(2) 0.022(3) Uani 1 0 .
C106 C 1.0848(5) 0.7579(3) 0.9722(3) 0.023(4) Uani 1 0 .
O107 O 1.1011(3) 0.79357(18) 0.9715(2) 0.025(3) Uani 1 0 .
C108 C 1.1386(5) 0.7294(3) 0.9912(3) 0.029(4) Uani 1 0 .
C109 C 1.1603(5) 0.7049(3) 0.9589(3) 0.027(4) Uani 1 0 .
C110 C 1.2233(6) 0.6835(3) 0.9818(4) 0.046(5) Uani 1 0 .
C111 C 1.1093(6) 0.6750(3) 0.9392(4) 0.044(5) Uani 1 0 .
C112 C 1.1749(6) 0.7309(3) 0.9249(4) 0.039(5) Uani 1 0 .
O113 O 1.1300(3) 0.86864(19) 0.9706(2) 0.029(3) Uani 1 0 .
C114 C 1.1436(5) 0.9050(3) 0.9674(3) 0.023(4) Uani 1 0 .
O115 O 1.1020(3) 0.93006(19) 0.9512(2) 0.037(3) Uani 1 0 .
C116 C 1.2126(5) 0.9181(3) 0.9832(3) 0.026(4) Uani 1 0 .
C117 C 1.2433(6) 0.9296(3) 0.9480(4) 0.040(5) Uani 1 0 .
C118 C 1.2376(6) 0.8967(3) 0.9154(4) 0.048(5) Uani 1 0 .
C119 C 1.2151(6) 0.9677(3) 0.9261(4) 0.047(5) Uani 1 0 .
C120 C 1.3162(6) 0.9359(4) 0.9693(5) 0.068(7) Uani 1 0 .
O121 O 0.8794(3) 0.99903(18) 0.9637(2) 0.024(3) Uani 1 0 .
N122 N 0.8567(4) 0.9771(2) 0.9875(3) 0.022(3) Uani 1 0 .
O123 O 0.7977(3) 0.97040(19) 0.9793(2) 0.028(3) Uani 1 0 .
O124 O 0.8954(4) 0.9628(2) 1.0182(2) 0.036(3) Uani 1 0 .
O125 O 0.6568(4) 0.9624(2) 0.8561(2) 0.039(3) Uani 1 0 .
N126 N 0.6270(6) 0.9325(4) 0.8373(5) 0.077(4) Uiso 1 0 .
O127 O 0.6154(4) 0.9003(2) 0.8506(2) 0.041(3) Uani 1 0 .
O128 O 0.6118(9) 0.9323(5) 0.7958(7) 0.191(7) Uiso 1 0 .
O129 O 0.8048(3) 0.73187(18) 0.9241(2) 0.021(2) Uani 1 0 .
N130 N 0.8403(4) 0.7379(2) 0.9607(3) 0.027(4) Uani 1 0 .
O131 O 0.9011(3) 0.74544(19) 0.9648(2) 0.025(3) Uani 1 0 .
O132 O 0.8165(3) 0.7353(2) 0.9904(2) 0.034(3) Uani 1 0 .
O133 O 1.0151(3) 0.77751(18) 0.8751(2) 0.027(3) Uani 1 0 .
N134 N 1.0252(5) 0.8125(3) 0.8650(3) 0.048(5) Uani 1 0 .
O135 O 1.0560(3) 0.8378(2) 0.8910(2) 0.027(3) Uani 1 0 .
O136 O 1.0035(5) 0.8228(3) 0.8285(3) 0.061(4) Uani 1 0 .
O137 O 0.6795(3) 0.75798(18) 0.91909(19) 0.024(2) Uani 1 0 .
O138 O 0.6629(3) 0.8428(2) 0.8132(2) 0.032(3) Uani 1 0 .
O139 O 1.0099(3) 0.95862(18) 0.9893(2) 0.028(3) Uani 1 0 .
O140 O 1.0244(4) 0.9101(2) 0.8685(2) 0.046(3) Uani 1 0 .
C141 C 0.9711(6) 0.6655(4) 1.0013(4) 0.051(5) Uani 1 0 .
N142 N 1.0242(6) 0.6378(3) 1.0204(4) 0.050(5) Uani 1 0 .
O143 O 1.0737(4) 0.6511(3) 1.0430(3) 0.059(4) Uani 1 0 .
O144 O 1.0153(6) 0.6043(3) 1.0118(4) 0.103(6) Uani 1 0 .
H1 H 0.8721 0.9711 0.7568 0.0756 Uiso 1 0 .
H2 H 0.8534 0.9274 0.7556 0.0756 Uiso 1 0 .
H3 H 0.6917 0.9288 0.7274 0.1726 Uiso 1 0 .
H4 H 0.7535 0.9031 0.7374 0.1726 Uiso 1 0 .
H5 H 0.7334 0.9252 0.7731 0.1726 Uiso 1 0 .
H6 H 0.7446 0.9947 0.7782 0.2195 Uiso 1 0 .
H7 H 0.7628 1.019 0.7432 0.2195 Uiso 1 0 .
H8 H 0.6985 0.9955 0.7336 0.2195 Uiso 1 0 .
H9 H 0.7288 0.9662 0.6759 0.1675 Uiso 1 0 .
H10 H 0.7989 0.9826 0.6849 0.1675 Uiso 1 0 .
H11 H 0.7876 0.9381 0.6834 0.1675 Uiso 1 0 .
H12 H 0.7186 0.8337 1.0547 0.0487 Uiso 1 0 .
H13 H 0.7899 0.8461 1.0586 0.0487 Uiso 1 0 .
H14 H 0.7301 0.8582 1.1275 0.0509 Uiso 1 0 .
H15 H 0.8014 0.8667 1.1268 0.0509 Uiso 1 0 .
H16 H 0.759 0.8994 1.1387 0.0509 Uiso 1 0 .
H17 H 0.8245 0.9105 1.0725 0.0956 Uiso 1 0 .
H18 H 0.7673 0.9287 1.0392 0.0956 Uiso 1 0 .
H19 H 0.7811 0.942 1.0855 0.0956 Uiso 1 0 .
H20 H 0.6658 0.9232 1.0859 0.111 Uiso 1 0 .
H21 H 0.653 0.9095 1.0398 0.111 Uiso 1 0 .
H22 H 0.6425 0.8811 1.074 0.111 Uiso 1 0 .
H23 H 0.7638 0.8185 0.7283 0.0444 Uiso 1 0 .
H24 H 0.8304 0.8392 0.7434 0.0444 Uiso 1 0 .
H25 H 0.86 0.8338 0.6794 0.0578 Uiso 1 0 .
H26 H 0.8516 0.7947 0.6554 0.0578 Uiso 1 0 .
H27 H 0.791 0.8175 0.6599 0.0578 Uiso 1 0 .
H28 H 0.9066 0.7631 0.7607 0.0659 Uiso 1 0 .
H29 H 0.9231 0.7621 0.7176 0.0659 Uiso 1 0 .
H30 H 0.9315 0.8003 0.7432 0.0659 Uiso 1 0 .
H31 H 0.7519 0.7589 0.6892 0.0699 Uiso 1 0 .
H32 H 0.8128 0.7368 0.6839 0.0699 Uiso 1 0 .
H33 H 0.796 0.7372 0.727 0.0699 Uiso 1 0 .
H34 H 1.0093 0.8609 1.0909 0.0474 Uiso 1 0 .
H35 H 0.9371 0.8489 1.0745 0.0474 Uiso 1 0 .
H36 H 0.9891 0.8173 1.1505 0.0531 Uiso 1 0 .
H37 H 0.9235 0.8034 1.1219 0.0531 Uiso 1 0 .
H38 H 0.9768 0.7734 1.1415 0.0531 Uiso 1 0 .
H39 H 0.9197 0.7749 1.0512 0.063 Uiso 1 0 .
H40 H 0.9823 0.7743 1.0353 0.063 Uiso 1 0 .
H41 H 0.9752 0.7462 1.0705 0.063 Uiso 1 0 .
H42 H 1.0815 0.7714 1.1172 0.065 Uiso 1 0 .
H43 H 1.0883 0.7989 1.0813 0.065 Uiso 1 0 .
H44 H 1.0908 0.8157 1.1253 0.065 Uiso 1 0 .
H45 H 0.7001 1.0857 0.8926 0.0686 Uiso 1 0 .
H46 H 0.7706 1.1015 0.9058 0.0686 Uiso 1 0 .
H47 H 0.7355 1.1611 0.8549 0.0803 Uiso 1 0 .
H48 H 0.685 1.1492 0.8141 0.0803 Uiso 1 0 .
H49 H 0.6698 1.1429 0.8572 0.0803 Uiso 1 0 .
H50 H 0.6369 1.0738 0.8362 0.1444 Uiso 1 0 .
H51 H 0.6515 1.0824 0.7934 0.1444 Uiso 1 0 .
H52 H 0.6841 1.0473 0.8199 0.1444 Uiso 1 0 .
H53 H 0.7861 1.0683 0.8186 0.1069 Uiso 1 0 .
H54 H 0.7453 1.0984 0.788 0.1069 Uiso 1 0 .
H55 H 0.8077 1.1115 0.8207 0.1069 Uiso 1 0 .
H56 H 1.0332 1.0714 0.8945 0.0461 Uiso 1 0 .
H57 H 1.0873 1.0417 0.8928 0.0461 Uiso 1 0 .
H58 H 1.1161 1.0748 0.8368 0.0746 Uiso 1 0 .
H59 H 1.0638 1.0857 0.7965 0.0746 Uiso 1 0 .
H60 H 1.0652 1.1066 0.8383 0.0746 Uiso 1 0 .
H61 H 0.9504 1.0894 0.8301 0.0841 Uiso 1 0 .
H62 H 0.9484 1.0676 0.7887 0.0841 Uiso 1 0 .
H63 H 0.9279 1.0464 0.8248 0.0841 Uiso 1 0 .
H64 H 1.0099 0.9937 0.8237 0.0933 Uiso 1 0 .
H65 H 1.0298 1.0151 0.7875 0.0933 Uiso 1 0 .
H66 H 1.082 1.0048 0.8281 0.0933 Uiso 1 0 .
H67 H 0.5271 0.9691 0.9614 0.054 Uiso 1 0 .
H68 H 0.5792 1.0002 0.9798 0.054 Uiso 1 0 .
H69 H 0.604 1.0364 0.9061 0.1075 Uiso 1 0 .
H70 H 0.5463 1.0654 0.8959 0.1075 Uiso 1 0 .
H71 H 0.5869 1.0603 0.9417 0.1075 Uiso 1 0 .
H72 H 0.4822 1.045 0.962 0.1142 Uiso 1 0 .
H73 H 0.4457 1.0509 0.9154 0.1142 Uiso 1 0 .
H74 H 0.4373 1.0125 0.9381 0.1142 Uiso 1 0 .
H75 H 0.4723 0.9759 0.8825 0.1486 Uiso 1 0 .
H76 H 0.4793 1.0152 0.8611 0.1486 Uiso 1 0 .
H77 H 0.5374 0.9866 0.8723 0.1486 Uiso 1 0 .
H78 H 0.4673 0.7953 0.8559 0.0471 Uiso 1 0 .
H79 H 0.4571 0.8205 0.8927 0.0471 Uiso 1 0 .
H80 H 0.48 0.898 0.862 0.0837 Uiso 1 0 .
H81 H 0.4095 0.9064 0.8365 0.0837 Uiso 1 0 .
H82 H 0.422 0.8885 0.8809 0.0837 Uiso 1 0 .
H83 H 0.3453 0.8359 0.8494 0.0931 Uiso 1 0 .
H84 H 0.3371 0.8529 0.8049 0.0931 Uiso 1 0 .
H85 H 0.3594 0.8102 0.8142 0.0931 Uiso 1 0 .
H86 H 0.4517 0.8221 0.7863 0.0874 Uiso 1 0 .
H87 H 0.4309 0.8651 0.7772 0.0874 Uiso 1 0 .
H88 H 0.5004 0.8553 0.8036 0.0874 Uiso 1 0 .
H89 H 0.6341 0.673 0.8119 0.0375 Uiso 1 0 .
H90 H 0.5813 0.7041 0.7947 0.0375 Uiso 1 0 .
H91 H 0.5467 0.6705 0.7285 0.0482 Uiso 1 0 .
H92 H 0.5961 0.658 0.7035 0.0482 Uiso 1 0 .
H93 H 0.5972 0.6383 0.7459 0.0482 Uiso 1 0 .
H94 H 0.6582 0.7502 0.744 0.0697 Uiso 1 0 .
H95 H 0.6333 0.7277 0.7024 0.0697 Uiso 1 0 .
H96 H 0.5848 0.7407 0.7278 0.0697 Uiso 1 0 .
H97 H 0.7144 0.6551 0.7719 0.0728 Uiso 1 0 .
H98 H 0.7127 0.6748 0.7294 0.0728 Uiso 1 0 .
H99 H 0.7375 0.6977 0.7708 0.0728 Uiso 1 0 .
H100 H 0.9683 0.6458 0.8791 0.0383 Uiso 1 0 .
H101 H 0.8978 0.635 0.8554 0.0383 Uiso 1 0 .
H102 H 0.9525 0.5954 0.8118 0.0693 Uiso 1 0 .
H103 H 0.9959 0.6149 0.7863 0.0693 Uiso 1 0 .
H104 H 1.0197 0.6122 0.8346 0.0693 Uiso 1 0 .
H105 H 0.8742 0.6846 0.7823 0.0585 Uiso 1 0 .
H106 H 0.9073 0.6603 0.754 0.0585 Uiso 1 0 .
H107 H 0.8633 0.6401 0.7786 0.0585 Uiso 1 0 .
H108 H 1.0384 0.6822 0.8399 0.0706 Uiso 1 0 .
H109 H 1.0164 0.6852 0.7915 0.0706 Uiso 1 0 .
H110 H 0.9835 0.7108 0.819 0.0706 Uiso 1 0 .
H111 H 1.175 0.7437 1.0068 0.0415 Uiso 1 0 .
H112 H 1.1236 0.7125 1.0095 0.0415 Uiso 1 0 .
H113 H 1.2147 0.6676 1.0033 0.0588 Uiso 1 0 .
H114 H 1.2379 0.6678 0.9624 0.0588 Uiso 1 0 .
H115 H 1.2558 0.702 0.9937 0.0588 Uiso 1 0 .
H116 H 1.0705 0.6878 0.925 0.0569 Uiso 1 0 .
H117 H 1.1249 0.6597 0.9198 0.0569 Uiso 1 0 .
H118 H 1.1008 0.6587 0.9604 0.0569 Uiso 1 0 .
H119 H 1.2062 0.7498 0.9373 0.052 Uiso 1 0 .
H120 H 1.1912 0.7155 0.906 0.052 Uiso 1 0 .
H121 H 1.1361 0.7435 0.9102 0.052 Uiso 1 0 .
H122 H 1.2137 0.9399 1.001 0.0382 Uiso 1 0 .
H123 H 1.2372 0.8975 0.9986 0.0382 Uiso 1 0 .
H124 H 1.1932 0.8927 0.9018 0.0609 Uiso 1 0 .
H125 H 1.2608 0.9038 0.8954 0.0609 Uiso 1 0 .
H126 H 1.2555 0.8735 0.9292 0.0609 Uiso 1 0 .
H127 H 1.2195 0.9878 0.9463 0.0598 Uiso 1 0 .
H128 H 1.2379 0.9746 0.9059 0.0598 Uiso 1 0 .
H129 H 1.1704 0.964 0.9127 0.0598 Uiso 1 0 .
H130 H 1.3341 0.9126 0.9827 0.0806 Uiso 1 0 .
H131 H 1.3383 0.9428 0.9487 0.0806 Uiso 1 0 .
H132 H 1.3206 0.9561 0.9893 0.0806 Uiso 1 0 .
H133 H 0.9574 0.6787 1.0229 0.0639 Uiso 1 0 .
H134 H 0.9866 0.6838 0.9847 0.0639 Uiso 1 0 .
H135 H 0.9356 0.6516 0.9843 0.0639 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
MN Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 MN1 O14 84.2(3) . . . no
O13 MN1 O16 80.0(3) . . . no
O13 MN1 O17 172.4(3) . . . no
O13 MN1 O18 98.6(3) . . . no
O13 MN1 O25 92.3(3) . . . no
O14 MN1 O16 83.6(3) . . . no
O14 MN1 O17 88.9(3) . . . no
O14 MN1 O18 90.6(3) . . . no
O14 MN1 O25 174.4(3) . . . no
O16 MN1 O17 96.0(3) . . . no
O16 MN1 O18 174.2(3) . . . no
O16 MN1 O25 91.5(3) . . . no
O17 MN1 O18 84.6(3) . . . no
O17 MN1 O25 94.4(3) . . . no
O18 MN1 O25 94.2(3) . . . no
O13 MN2 O14 83.0(3) . . . no
O13 MN2 O15 83.8(3) . . . no
O13 MN2 O19 92.1(3) . . . no
O13 MN2 O20 88.1(3) . . . no
O13 MN2 O33 174.8(3) . . . no
O14 MN2 O15 79.7(3) . . . no
O14 MN2 O19 94.8(3) . . . no
O14 MN2 O20 170.9(3) . . . no
O14 MN2 O33 95.1(3) . . . no
O15 MN2 O19 173.4(3) . . . no
O15 MN2 O20 101.5(3) . . . no
O15 MN2 O33 91.1(3) . . . no
O19 MN2 O20 83.4(3) . . . no
O19 MN2 O33 93.0(3) . . . no
O20 MN2 O33 93.9(3) . . . no
O13 MN3 O15 83.9(3) . . . no
O13 MN3 O16 80.9(3) . . . no
O13 MN3 O21 95.3(3) . . . no
O13 MN3 O22 174.0(3) . . . no
O13 MN3 O41 93.2(3) . . . no
O15 MN3 O16 84.6(3) . . . no
O15 MN3 O21 89.3(3) . . . no
O15 MN3 O22 90.1(2) . . . no
O15 MN3 O41 176.3(3) . . . no
O16 MN3 O21 173.2(3) . . . no
O16 MN3 O22 98.7(3) . . . no
O16 MN3 O41 92.7(3) . . . no
O21 MN3 O22 84.4(3) . . . no
O21 MN3 O41 93.2(3) . . . no
O22 MN3 O41 92.8(3) . . . no
O14 MN4 O15 79.5(3) . . . no
O14 MN4 O16 84.3(3) . . . no
O14 MN4 O23 172.8(3) . . . no
O14 MN4 O24 101.7(3) . . . no
O14 MN4 O49 91.2(3) . . . no
O15 MN4 O16 83.5(3) . . . no
O15 MN4 O23 94.2(3) . . . no
O15 MN4 O24 170.6(3) . . . no
O15 MN4 O49 95.1(3) . . . no
O16 MN4 O23 91.7(3) . . . no
O16 MN4 O24 87.3(3) . . . no
O16 MN4 O49 175.4(3) . . . no
O23 MN4 O24 84.0(3) . . . no
O23 MN4 O49 92.8(3) . . . no
O24 MN4 O49 94.2(3) . . . no
O17 MN5 O18 83.9(3) . . . no
O17 MN5 O27 88.4(3) . . . no
O17 MN5 O57 178.2(3) . . . no
O17 MN5 O65 94.8(3) . . . no
O17 MN5 O121 95.0(3) . . . no
O18 MN5 O27 88.1(3) . . . no
O18 MN5 O57 95.3(3) . . . no
O18 MN5 O65 178.6(3) . . . no
O18 MN5 O121 91.8(3) . . . no
O27 MN5 O57 89.9(3) . . . no
O27 MN5 O65 92.3(3) . . . no
O27 MN5 O121 176.5(3) . . . no
O57 MN5 O65 86.1(3) . . . no
O57 MN5 O121 86.6(3) . . . no
O65 MN5 O121 87.9(3) . . . no
O18 MN6 O19 93.5(3) . . . no
O18 MN6 O59 92.5(3) . . . no
O18 MN6 O73 175.1(3) . . . no
O18 MN6 O123 93.5(3) . . . no
O18 MN6 O125 93.7(3) . . . no
O19 MN6 O59 173.8(3) . . . no
O19 MN6 O73 90.6(3) . . . no
O19 MN6 O123 89.0(3) . . . no
O19 MN6 O125 92.6(3) . . . no
O59 MN6 O73 83.4(3) . . . no
O59 MN6 O123 92.2(3) . . . no
O59 MN6 O125 85.5(3) . . . no
O73 MN6 O123 83.9(3) . . . no
O73 MN6 O125 88.8(3) . . . no
O123 MN6 O125 172.5(3) . . . no
O19 MN7 O20 82.8(3) . . . no
O19 MN7 O35 88.9(3) . . . no
O19 MN7 O75 95.1(3) . . . no
O19 MN7 O81 178.1(3) . . . no
O19 MN7 O127 91.3(3) . . . no
O20 MN7 O35 86.7(3) . . . no
O20 MN7 O75 175.8(3) . . . no
O20 MN7 O81 95.7(3) . . . no
O20 MN7 O127 93.4(3) . . . no
O35 MN7 O75 89.7(3) . . . no
O35 MN7 O81 92.3(3) . . . no
O35 MN7 O127 179.9(3) . . . no
O75 MN7 O81 86.5(3) . . . no
O75 MN7 O127 90.2(3) . . . no
O81 MN7 O127 87.5(3) . . . no
O20 MN8 O21 93.8(3) . . . no
O20 MN8 O83 93.1(3) . . . no
O20 MN8 O89 174.8(3) . . . no
O20 MN8 O137 90.3(2) . . . no
O20 MN8 O138 94.6(3) . . . no
O21 MN8 O83 171.5(3) . . . no
O21 MN8 O89 90.4(3) . . . no
O21 MN8 O137 93.8(3) . . . no
O21 MN8 O138 86.0(3) . . . no
O83 MN8 O89 83.0(3) . . . no
O83 MN8 O137 91.1(3) . . . no
O83 MN8 O138 88.5(3) . . . no
O89 MN8 O137 86.4(2) . . . no
O89 MN8 O138 88.7(3) . . . no
O137 MN8 O138 175.1(2) . . . no
O21 MN9 O22 84.4(3) . . . no
O21 MN9 O43 89.1(3) . . . no
O21 MN9 O91 93.0(3) . . . no
O21 MN9 O97 179.4(3) . . . no
O21 MN9 O129 89.0(3) . . . no
O22 MN9 O43 87.8(3) . . . no
O22 MN9 O91 176.5(3) . . . no
O22 MN9 O97 96.0(3) . . . no
O22 MN9 O129 91.3(2) . . . no
O43 MN9 O91 94.5(3) . . . no
O43 MN9 O97 90.5(3) . . . no
O43 MN9 O129 177.9(2) . . . no
O91 MN9 O97 86.6(3) . . . no
O91 MN9 O129 86.3(2) . . . no
O97 MN9 O129 91.4(3) . . . no
O22 MN10 O23 93.9(3) . . . no
O22 MN10 O99 93.4(3) . . . no
O22 MN10 O105 176.2(3) . . . no
O22 MN10 O131 96.5(3) . . . no
O22 MN10 O133 91.0(3) . . . no
O23 MN10 O99 172.1(3) . . . no
O23 MN10 O105 89.9(3) . . . no
O23 MN10 O131 92.3(3) . . . no
O23 MN10 O133 91.3(3) . . . no
O99 MN10 O105 82.9(3) . . . no
O99 MN10 O131 89.9(3) . . . no
O99 MN10 O133 85.5(3) . . . no
O105 MN10 O131 83.6(3) . . . no
O105 MN10 O133 88.6(3) . . . no
O131 MN10 O133 171.4(3) . . . no
O23 MN11 O24 81.7(3) . . . no
O23 MN11 O51 88.2(2) . . . no
O23 MN11 O107 94.9(3) . . . no
O23 MN11 O113 176.6(3) . . . no
O23 MN11 O135 89.4(3) . . . no
O24 MN11 O51 85.7(3) . . . no
O24 MN11 O107 174.7(3) . . . no
O24 MN11 O113 96.9(3) . . . no
O24 MN11 O135 93.0(3) . . . no
O51 MN11 O107 90.1(3) . . . no
O51 MN11 O113 94.8(3) . . . no
O51 MN11 O135 177.4(2) . . . no
O107 MN11 O113 86.8(3) . . . no
O107 MN11 O135 91.0(3) . . . no
O113 MN11 O135 87.7(3) . . . no
O17 MN12 O24 93.7(3) . . . no
O17 MN12 O67 90.5(3) . . . no
O17 MN12 O115 173.5(3) . . . no
O17 MN12 O139 96.1(3) . . . no
O17 MN12 O140 92.0(3) . . . no
O24 MN12 O67 175.3(3) . . . no
O24 MN12 O115 92.8(3) . . . no
O24 MN12 O139 88.7(3) . . . no
O24 MN12 O140 93.3(3) . . . no
O67 MN12 O115 83.0(3) . . . no
O67 MN12 O139 93.0(3) . . . no
O67 MN12 O140 84.5(3) . . . no
O115 MN12 O139 83.6(3) . . . no
O115 MN12 O140 88.1(3) . . . no
O139 MN12 O140 171.5(3) . . . no
MN1 O13 MN2 95.2(3) . . . no
MN1 O13 MN3 99.7(3) . . . no
MN2 O13 MN3 94.7(3) . . . no
MN1 O14 MN2 95.7(3) . . . no
MN1 O14 MN4 96.0(3) . . . no
MN2 O14 MN4 100.5(3) . . . no
MN2 O15 MN3 95.9(3) . . . no
MN2 O15 MN4 100.2(3) . . . no
MN3 O15 MN4 94.6(3) . . . no
MN1 O16 MN3 99.3(3) . . . no
MN1 O16 MN4 94.3(3) . . . no
MN3 O16 MN4 95.7(3) . . . no
MN1 O17 MN5 94.8(3) . . . no
MN1 O17 MN12 133.2(3) . . . no
MN5 O17 MN12 131.6(3) . . . no
MN1 O18 MN5 93.8(3) . . . no
MN1 O18 MN6 132.2(3) . . . no
MN5 O18 MN6 123.8(3) . . . no
MN2 O19 MN6 134.5(4) . . . no
MN2 O19 MN7 96.3(3) . . . no
MN6 O19 MN7 126.6(3) . . . no
MN2 O20 MN7 94.8(3) . . . no
MN2 O20 MN8 130.6(3) . . . no
MN7 O20 MN8 127.1(4) . . . no
MN3 O21 MN8 132.0(3) . . . no
MN3 O21 MN9 95.4(3) . . . no
MN8 O21 MN9 132.3(3) . . . no
MN3 O22 MN9 93.2(3) . . . no
MN3 O22 MN10 131.6(3) . . . no
MN9 O22 MN10 123.7(3) . . . no
MN4 O23 MN10 133.6(4) . . . no
MN4 O23 MN11 96.5(3) . . . no
MN10 O23 MN11 127.4(3) . . . no
MN4 O24 MN11 95.5(3) . . . no
MN4 O24 MN12 132.1(3) . . . no
MN11 O24 MN12 128.4(3) . . . no
MN1 O25 C26 125.3(6) . . . no
MN5 O27 C26 124.1(7) . . . no
MN2 O33 C34 126.9(7) . . . no
MN7 O35 C34 123.0(6) . . . no
MN3 O41 C42 126.6(6) . . . no
MN9 O43 C42 122.8(6) . . . no
MN4 O49 C50 123.6(6) . . . no
MN11 O51 C50 124.3(6) . . . no
MN5 O57 C58 129.3(6) . . . no
MN6 O59 C58 135.4(7) . . . no
MN5 O65 C66 130.5(6) . . . no
MN12 O67 C66 134.4(7) . . . no
MN6 O73 C74 131.5(7) . . . no
MN7 O75 C74 133.7(7) . . . no
MN7 O81 C82 127.5(7) . . . no
MN8 O83 C82 137.2(7) . . . no
MN8 O89 C90 131.5(6) . . . no
MN9 O91 C90 133.2(6) . . . no
MN9 O97 C98 129.3(6) . . . no
MN10 O99 C98 136.1(6) . . . no
MN10 O105 C106 132.6(6) . . . no
MN11 O107 C106 131.5(6) . . . no
MN11 O113 C114 132.4(6) . . . no
MN12 O115 C114 139.3(7) . . . no
MN5 O121 N122 127.1(6) . . . no
MN6 O123 N122 125.9(6) . . . no
MN6 O125 N126 128.3(8) . . . no
MN7 O127 N126 123.3(8) . . . no
MN9 O129 N130 137.0(6) . . . no
MN10 O131 N130 130.1(6) . . . no
MN10 O133 N134 121.2(6) . . . no
MN11 O135 N134 122.5(6) . . . no
O121 N122 O123 119.8(8) . . . no
O121 N122 O124 117.8(9) . . . no
O123 N122 O124 122.3(8) . . . no
O125 N126 O127 131.5(13) . . . no
O125 N126 O128 117.8(14) . . . no
O127 N126 O128 110.1(14) . . . no
O129 N130 O131 118.3(8) . . . no
O129 N130 O132 119.1(9) . . . no
O131 N130 O132 122.6(8) . . . no
O133 N134 O135 123.7(9) . . . no
O133 N134 O136 118.7(10) . . . no
O135 N134 O136 117.5(10) . . . no
O143 N142 O144 124.8(13) . . . no
O143 N142 C141 117.7(11) . . . no
O144 N142 C141 117.4(12) . . . no
O25 C26 O27 124.5(10) . . . no
O25 C26 C28 115.7(10) . . . no
O27 C26 C28 119.8(10) . . . no
C26 C28 C29 115.2(12) . . . no
C26 C28 H1 108.1(13) . . . no
C26 C28 H2 108.0(12) . . . no
C29 C28 H1 108.2(13) . . . no
C29 C28 H2 107.8(15) . . . no
H1 C28 H2 109.5(13) . . . no
C28 C29 C30 103.9(16) . . . no
C28 C29 C31 117.7(19) . . . no
C28 C29 C32 112.5(16) . . . no
C30 C29 C31 107(2) . . . no
C30 C29 C32 105.4(17) . . . no
C31 C29 C32 109(2) . . . no
C29 C30 H3 110(2) . . . no
C29 C30 H4 109(2) . . . no
C29 C30 H5 110(2) . . . no
H3 C30 H4 109(3) . . . no
H3 C30 H5 110(3) . . . no
H4 C30 H5 109(3) . . . no
C29 C31 H6 107(3) . . . no
C29 C31 H7 116(3) . . . no
C29 C31 H8 108(3) . . . no
H6 C31 H7 111(3) . . . no
H6 C31 H8 102(3) . . . no
H7 C31 H8 112(3) . . . no
C29 C32 H9 109(2) . . . no
C29 C32 H10 109(2) . . . no
C29 C32 H11 109(2) . . . no
H9 C32 H10 110(3) . . . no
H9 C32 H11 110(3) . . . no
H10 C32 H11 110(2) . . . no
O33 C34 O35 124.9(9) . . . no
O33 C34 C36 115.8(10) . . . no
O35 C34 C36 119.3(10) . . . no
C34 C36 C37 115.1(8) . . . no
C34 C36 H12 108.1(10) . . . no
C34 C36 H13 108.2(10) . . . no
C37 C36 H12 107.9(10) . . . no
C37 C36 H13 108.0(10) . . . no
H12 C36 H13 109.5(10) . . . no
C36 C37 C38 107.5(8) . . . no
C36 C37 C39 106.1(9) . . . no
C36 C37 C40 113.7(10) . . . no
C38 C37 C39 108.3(10) . . . no
C38 C37 C40 107.5(10) . . . no
C39 C37 C40 113.4(13) . . . no
C37 C38 H14 109.4(10) . . . no
C37 C38 H15 109.5(9) . . . no
C37 C38 H16 109.4(9) . . . no
H14 C38 H15 109.6(10) . . . no
H14 C38 H16 109.5(10) . . . no
H15 C38 H16 109.6(12) . . . no
C37 C39 H17 109.7(13) . . . no
C37 C39 H18 108.9(13) . . . no
C37 C39 H19 109.0(12) . . . no
H17 C39 H18 110.1(14) . . . no
H17 C39 H19 110.2(15) . . . no
H18 C39 H19 109.1(16) . . . no
C37 C40 H20 109.1(14) . . . no
C37 C40 H21 109.1(13) . . . no
C37 C40 H22 109.3(14) . . . no
H20 C40 H21 109.6(17) . . . no
H20 C40 H22 109.9(15) . . . no
H21 C40 H22 109.8(17) . . . no
O41 C42 O43 125.1(9) . . . no
O41 C42 C44 113.4(9) . . . no
O43 C42 C44 121.5(9) . . . no
C42 C44 C45 118.5(9) . . . no
C42 C44 H23 107.1(9) . . . no
C42 C44 H24 107.1(9) . . . no
C45 C44 H23 107.2(10) . . . no
C45 C44 H24 107.1(9) . . . no
H23 C44 H24 109.6(11) . . . no
C44 C45 C46 107.8(9) . . . no
C44 C45 C47 111.5(10) . . . no
C44 C45 C48 111.5(9) . . . no
C46 C45 C47 109.9(9) . . . no
C46 C45 C48 106.6(9) . . . no
C47 C45 C48 109.5(10) . . . no
C45 C46 H25 109.5(10) . . . no
C45 C46 H26 109.4(11) . . . no
C45 C46 H27 109.4(10) . . . no
H25 C46 H26 109.5(12) . . . no
H25 C46 H27 109.6(12) . . . no
H26 C46 H27 109.5(11) . . . no
C45 C47 H28 109.5(10) . . . no
C45 C47 H29 109.4(11) . . . no
C45 C47 H30 109.5(12) . . . no
H28 C47 H29 109.5(14) . . . no
H28 C47 H30 109.6(12) . . . no
H29 C47 H30 109.5(12) . . . no
C45 C48 H31 109.5(11) . . . no
C45 C48 H32 109.3(11) . . . no
C45 C48 H33 109.3(11) . . . no
H31 C48 H32 109.6(13) . . . no
H31 C48 H33 109.7(13) . . . no
H32 C48 H33 109.4(13) . . . no
O49 C50 O51 126.5(9) . . . no
O49 C50 C52 111.8(9) . . . no
O51 C50 C52 121.7(9) . . . no
C50 C52 C53 113.7(8) . . . no
C50 C52 H34 108.5(9) . . . no
C50 C52 H35 108.3(10) . . . no
C53 C52 H34 108.5(10) . . . no
C53 C52 H35 108.3(10) . . . no
H34 C52 H35 109.5(10) . . . no
C52 C53 C54 107.9(9) . . . no
C52 C53 C55 109.2(9) . . . no
C52 C53 C56 109.7(9) . . . no
C54 C53 C55 110.1(10) . . . no
C54 C53 C56 110.5(9) . . . no
C55 C53 C56 109.4(10) . . . no
C53 C54 H36 109.3(11) . . . no
C53 C54 H37 109.4(10) . . . no
C53 C54 H38 109.4(10) . . . no
H36 C54 H37 109.6(11) . . . no
H36 C54 H38 109.5(10) . . . no
H37 C54 H38 109.6(12) . . . no
C53 C55 H39 109.4(11) . . . no
C53 C55 H40 109.3(10) . . . no
C53 C55 H41 109.3(11) . . . no
H39 C55 H40 109.7(12) . . . no
H39 C55 H41 109.6(12) . . . no
H40 C55 H41 109.5(13) . . . no
C53 C56 H42 109.5(12) . . . no
C53 C56 H43 109.5(10) . . . no
C53 C56 H44 109.4(11) . . . no
H42 C56 H43 109.5(12) . . . no
H42 C56 H44 109.5(11) . . . no
H43 C56 H44 109.4(13) . . . no
O57 C58 O59 127.8(10) . . . no
O57 C58 C60 117.8(10) . . . no
O59 C58 C60 114.3(11) . . . no
C58 C60 C61 116.8(11) . . . no
C58 C60 H45 107.4(11) . . . no
C58 C60 H46 107.8(11) . . . no
C61 C60 H45 107.3(13) . . . no
C61 C60 H46 107.8(12) . . . no
H45 C60 H46 109.6(12) . . . no
C60 C61 C62 111.6(12) . . . no
C60 C61 C63 95.7(13) . . . no
C60 C61 C64 127.3(15) . . . no
C62 C61 C63 103.5(14) . . . no
C62 C61 C64 115.3(14) . . . no
C63 C61 C64 95.4(14) . . . no
C61 C62 H47 109.7(13) . . . no
C61 C62 H48 109.1(13) . . . no
C61 C62 H49 109.3(12) . . . no
H47 C62 H48 109.7(12) . . . no
H47 C62 H49 109.8(14) . . . no
H48 C62 H49 109.2(15) . . . no
C61 C63 H50 108.3(18) . . . no
C61 C63 H51 107.7(18) . . . no
C61 C63 H52 108.0(19) . . . no
H50 C63 H51 111(2) . . . no
H50 C63 H52 111(2) . . . no
H51 C63 H52 110(2) . . . no
C61 C64 H53 109.0(16) . . . no
C61 C64 H54 108.8(17) . . . no
C61 C64 H55 109.6(16) . . . no
H53 C64 H54 109.2(17) . . . no
H53 C64 H55 110.2(18) . . . no
H54 C64 H55 109.9(17) . . . no
O65 C66 O67 124.8(9) . . . no
O65 C66 C68 118.4(9) . . . no
O67 C66 C68 116.7(10) . . . no
C66 C68 C69 115.9(9) . . . no
C66 C68 H56 107.9(10) . . . no
C66 C68 H57 107.8(9) . . . no
C69 C68 H56 107.8(9) . . . no
C69 C68 H57 107.8(10) . . . no
H56 C68 H57 109.5(11) . . . no
C68 C69 C70 107.8(9) . . . no
C68 C69 C71 111.2(10) . . . no
C68 C69 C72 108.4(9) . . . no
C70 C69 C71 108.5(10) . . . no
C70 C69 C72 110.6(11) . . . no
C71 C69 C72 110.3(11) . . . no
C69 C70 H58 109.4(11) . . . no
C69 C70 H59 109.3(12) . . . no
C69 C70 H60 109.4(12) . . . no
H58 C70 H59 109.5(14) . . . no
H58 C70 H60 109.7(13) . . . no
H59 C70 H60 109.5(13) . . . no
C69 C71 H61 109.3(12) . . . no
C69 C71 H62 109.4(13) . . . no
C69 C71 H63 109.4(11) . . . no
H61 C71 H62 109.6(12) . . . no
H61 C71 H63 109.6(16) . . . no
H62 C71 H63 109.6(14) . . . no
C69 C72 H64 109.2(13) . . . no
C69 C72 H65 109.1(14) . . . no
C69 C72 H66 109.3(14) . . . no
H64 C72 H65 109.7(16) . . . no
H64 C72 H66 109.9(16) . . . no
H65 C72 H66 109.7(15) . . . no
O73 C74 O75 124.0(10) . . . no
O73 C74 C76 118.5(10) . . . no
O75 C74 C76 117.4(10) . . . no
C74 C76 C77 113.4(10) . . . no
C74 C76 H67 108.5(10) . . . no
C74 C76 H68 108.4(10) . . . no
C77 C76 H67 108.5(11) . . . no
C77 C76 H68 108.4(10) . . . no
H67 C76 H68 109.6(12) . . . no
C76 C77 C78 111.2(11) . . . no
C76 C77 C79 108.9(13) . . . no
C76 C77 C80 111.4(13) . . . no
C78 C77 C79 109.8(11) . . . no
C78 C77 C80 105.2(16) . . . no
C79 C77 C80 110.3(15) . . . no
C77 C78 H69 109.1(16) . . . no
C77 C78 H70 109.0(16) . . . no
C77 C78 H71 109.3(14) . . . no
H69 C78 H70 109.6(17) . . . no
H69 C78 H71 109.9(17) . . . no
H70 C78 H71 109.9(18) . . . no
C77 C79 H72 109.4(14) . . . no
C77 C79 H73 108.5(16) . . . no
C77 C79 H74 109.2(13) . . . no
H72 C79 H73 109.7(14) . . . no
H72 C79 H74 110.6(19) . . . no
H73 C79 H74 109.4(17) . . . no
C77 C80 H75 109(2) . . . no
C77 C80 H76 109(2) . . . no
C77 C80 H77 109(2) . . . no
H75 C80 H76 110(2) . . . no
H75 C80 H77 110(2) . . . no
H76 C80 H77 109(2) . . . no
O81 C82 O83 125.8(10) . . . no
O81 C82 C84 117.5(10) . . . no
O83 C82 C84 116.6(9) . . . no
C82 C84 C85 116.4(10) . . . no
C82 C84 H78 107.7(9) . . . no
C82 C84 H79 107.7(10) . . . no
C85 C84 H78 107.7(10) . . . no
C85 C84 H79 107.8(10) . . . no
H78 C84 H79 109.5(11) . . . no
C84 C85 C86 110.3(11) . . . no
C84 C85 C87 109.6(11) . . . no
C84 C85 C88 107.8(11) . . . no
C86 C85 C87 109.2(11) . . . no
C86 C85 C88 112.6(12) . . . no
C87 C85 C88 107.1(12) . . . no
C85 C86 H80 109.1(13) . . . no
C85 C86 H81 109.2(12) . . . no
C85 C86 H82 109.6(13) . . . no
H80 C86 H81 109.3(14) . . . no
H80 C86 H82 109.8(13) . . . no
H81 C86 H82 109.9(14) . . . no
C85 C87 H83 109.7(13) . . . no
C85 C87 H84 109.2(14) . . . no
C85 C87 H85 109.3(12) . . . no
H83 C87 H84 109.7(14) . . . no
H83 C87 H85 109.9(16) . . . no
H84 C87 H85 109.2(15) . . . no
C85 C88 H86 109.4(13) . . . no
C85 C88 H87 109.2(15) . . . no
C85 C88 H88 109.3(14) . . . no
H86 C88 H87 109.7(15) . . . no
H86 C88 H88 109.8(16) . . . no
H87 C88 H88 109.5(14) . . . no
O89 C90 O91 123.9(9) . . . no
O89 C90 C92 118.8(9) . . . no
O91 C90 C92 117.2(9) . . . no
C90 C92 C93 113.5(8) . . . no
C90 C92 H89 108.5(9) . . . no
C90 C92 H90 108.5(9) . . . no
C93 C92 H89 108.4(8) . . . no
C93 C92 H90 108.4(9) . . . no
H89 C92 H90 109.5(10) . . . no
C92 C93 C94 106.2(8) . . . no
C92 C93 C95 111.6(9) . . . no
C92 C93 C96 111.2(9) . . . no
C94 C93 C95 110.5(9) . . . no
C94 C93 C96 108.5(9) . . . no
C95 C93 C96 108.8(10) . . . no
C93 C94 H91 109.4(9) . . . no
C93 C94 H92 109.4(10) . . . no
C93 C94 H93 109.4(9) . . . no
H91 C94 H92 109.5(11) . . . no
H91 C94 H93 109.5(11) . . . no
H92 C94 H93 109.6(10) . . . no
C93 C95 H94 109.4(11) . . . no
C93 C95 H95 109.4(11) . . . no
C93 C95 H96 109.4(11) . . . no
H94 C95 H95 109.5(13) . . . no
H94 C95 H96 109.5(13) . . . no
H95 C95 H96 109.5(13) . . . no
C93 C96 H97 109.5(11) . . . no
C93 C96 H98 109.6(12) . . . no
C93 C96 H99 109.5(11) . . . no
H97 C96 H98 109.4(13) . . . no
H97 C96 H99 109.3(14) . . . no
H98 C96 H99 109.5(13) . . . no
O97 C98 O99 125.8(9) . . . no
O97 C98 C100 118.0(9) . . . no
O99 C98 C100 116.3(9) . . . no
C98 C100 C101 112.8(8) . . . no
C98 C100 H100 108.7(9) . . . no
C98 C100 H101 108.6(9) . . . no
C101 C100 H100 108.6(9) . . . no
C101 C100 H101 108.5(9) . . . no
H100 C100 H101 109.5(9) . . . no
C100 C101 C102 106.7(9) . . . no
C100 C101 C103 111.3(9) . . . no
C100 C101 C104 110.1(8) . . . no
C102 C101 C103 110.2(9) . . . no
C102 C101 C104 108.2(10) . . . no
C103 C101 C104 110.2(10) . . . no
C101 C102 H102 109.3(12) . . . no
C101 C102 H103 109.3(11) . . . no
C101 C102 H104 109.4(11) . . . no
H102 C102 H103 109.6(12) . . . no
H102 C102 H104 109.6(12) . . . no
H103 C102 H104 109.6(14) . . . no
C101 C103 H105 109.4(10) . . . no
C101 C103 H106 109.4(11) . . . no
C101 C103 H107 109.5(10) . . . no
H105 C103 H106 109.5(11) . . . no
H105 C103 H107 109.5(13) . . . no
H106 C103 H107 109.5(11) . . . no
C101 C104 H108 109.4(11) . . . no
C101 C104 H109 109.3(12) . . . no
C101 C104 H110 109.3(11) . . . no
H108 C104 H109 109.7(13) . . . no
H108 C104 H110 109.6(13) . . . no
H109 C104 H110 109.5(13) . . . no
O105 C106 O107 125.3(9) . . . no
O105 C106 C108 118.1(8) . . . no
O107 C106 C108 116.6(9) . . . no
C106 C108 C109 113.6(9) . . . no
C106 C108 H111 108.5(9) . . . no
C106 C108 H112 108.5(9) . . . no
C109 C108 H111 108.4(9) . . . no
C109 C108 H112 108.4(9) . . . no
H111 C108 H112 109.4(10) . . . no
C108 C109 C110 107.4(9) . . . no
C108 C109 C111 111.6(8) . . . no
C108 C109 C112 110.2(8) . . . no
C110 C109 C111 108.8(9) . . . no
C110 C109 C112 109.1(9) . . . no
C111 C109 C112 109.7(10) . . . no
C109 C110 H113 109.4(10) . . . no
C109 C110 H114 109.3(11) . . . no
C109 C110 H115 109.4(10) . . . no
H113 C110 H114 109.5(11) . . . no
H113 C110 H115 109.6(13) . . . no
H114 C110 H115 109.5(11) . . . no
C109 C111 H116 109.5(10) . . . no
C109 C111 H117 109.5(11) . . . no
C109 C111 H118 109.5(11) . . . no
H116 C111 H117 109.5(12) . . . no
H116 C111 H118 109.5(12) . . . no
H117 C111 H118 109.5(11) . . . no
C109 C112 H119 109.5(10) . . . no
C109 C112 H120 109.3(9) . . . no
C109 C112 H121 109.4(10) . . . no
H119 C112 H120 109.6(11) . . . no
H119 C112 H121 109.6(10) . . . no
H120 C112 H121 109.4(12) . . . no
O113 C114 O115 123.5(9) . . . no
O113 C114 C116 118.8(9) . . . no
O115 C114 C116 117.7(9) . . . no
C114 C116 C117 112.5(9) . . . no
C114 C116 H122 108.8(9) . . . no
C114 C116 H123 108.8(9) . . . no
C117 C116 H122 108.6(9) . . . no
C117 C116 H123 108.7(9) . . . no
H122 C116 H123 109.5(10) . . . no
C116 C117 C118 111.6(9) . . . no
C116 C117 C119 112.7(9) . . . no
C116 C117 C120 105.3(10) . . . no
C118 C117 C119 110.1(11) . . . no
C118 C117 C120 108.3(10) . . . no
C119 C117 C120 108.6(9) . . . no
C117 C118 H124 109.4(10) . . . no
C117 C118 H125 109.4(10) . . . no
C117 C118 H126 109.3(11) . . . no
H124 C118 H125 109.7(13) . . . no
H124 C118 H126 109.6(12) . . . no
H125 C118 H126 109.5(12) . . . no
C117 C119 H127 109.5(11) . . . no
C117 C119 H128 109.4(10) . . . no
C117 C119 H129 109.4(10) . . . no
H127 C119 H128 109.6(12) . . . no
H127 C119 H129 109.5(11) . . . no
H128 C119 H129 109.5(13) . . . no
C117 C120 H130 109.3(11) . . . no
C117 C120 H131 109.3(13) . . . no
C117 C120 H132 109.4(12) . . . no
H130 C120 H131 109.5(14) . . . no
H130 C120 H132 109.6(15) . . . no
H131 C120 H132 109.7(13) . . . no
N142 C141 H133 109.3(11) . . . no
N142 C141 H134 109.4(11) . . . no
N142 C141 H135 109.4(12) . . . no
H133 C141 H134 109.5(13) . . . no
H133 C141 H135 109.5(12) . . . no
H134 C141 H135 109.7(13) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
MN1 O13 1.909(6) . . no
MN1 O14 1.895(6) . . no
MN1 O16 1.947(6) . . no
MN1 O17 1.869(6) . . no
MN1 O18 1.892(6) . . no
MN1 O25 1.894(6) . . no
MN2 O13 1.923(6) . . no
MN2 O14 1.924(6) . . no
MN2 O15 1.909(6) . . no
MN2 O19 1.860(6) . . no
MN2 O20 1.887(6) . . no
MN2 O33 1.903(6) . . no
MN3 O13 1.924(6) . . no
MN3 O15 1.903(6) . . no
MN3 O16 1.897(6) . . no
MN3 O21 1.864(6) . . no
MN3 O22 1.899(6) . . no
MN3 O41 1.907(6) . . no
MN4 O14 1.909(6) . . no
MN4 O15 1.933(6) . . no
MN4 O16 1.908(6) . . no
MN4 O23 1.852(6) . . no
MN4 O24 1.867(6) . . no
MN4 O49 1.904(6) . . no
MN5 O17 1.890(6) . . no
MN5 O18 1.898(6) . . no
MN5 O27 2.148(7) . . no
MN5 O57 1.927(7) . . no
MN5 O65 1.912(7) . . no
MN5 O121 2.242(7) . . no
MN6 O18 1.899(7) . . no
MN6 O19 1.872(6) . . no
MN6 O59 1.957(7) . . no
MN6 O73 1.945(7) . . no
MN6 O123 2.233(7) . . no
MN6 O125 2.190(7) . . no
MN7 O19 1.875(6) . . no
MN7 O20 1.892(6) . . no
MN7 O35 2.156(7) . . no
MN7 O75 1.932(7) . . no
MN7 O81 1.942(7) . . no
MN7 O127 2.225(7) . . no
MN8 O20 1.900(6) . . no
MN8 O21 1.883(6) . . no
MN8 O83 1.947(7) . . no
MN8 O89 1.962(6) . . no
MN8 O137 2.243(6) . . no
MN8 O138 2.262(7) . . no
MN9 O21 1.865(6) . . no
MN9 O22 1.897(6) . . no
MN9 O43 2.160(6) . . no
MN9 O91 1.922(6) . . no
MN9 O97 1.934(7) . . no
MN9 O129 2.267(6) . . no
MN10 O22 1.873(6) . . no
MN10 O23 1.874(6) . . no
MN10 O99 1.945(6) . . no
MN10 O105 1.944(6) . . no
MN10 O131 2.216(7) . . no
MN10 O133 2.216(7) . . no
MN11 O23 1.895(6) . . no
MN11 O24 1.911(6) . . no
MN11 O51 2.139(6) . . no
MN11 O107 1.946(6) . . no
MN11 O113 1.923(7) . . no
MN11 O135 2.256(7) . . no
MN12 O17 1.866(6) . . no
MN12 O24 1.884(6) . . no
MN12 O67 1.936(7) . . no
MN12 O115 1.936(7) . . no
MN12 O139 2.201(7) . . no
MN12 O140 2.219(7) . . no
O25 C26 1.320(12) . . no
O27 C26 1.244(12) . . no
O33 C34 1.265(12) . . no
O35 C34 1.276(13) . . no
O41 C42 1.295(11) . . no
O43 C42 1.236(11) . . no
O49 C50 1.322(11) . . no
O51 C50 1.222(11) . . no
O57 C58 1.248(13) . . no
O59 C58 1.244(12) . . no
O65 C66 1.299(13) . . no
O67 C66 1.261(12) . . no
O73 C74 1.270(13) . . no
O75 C74 1.257(13) . . no
O81 C82 1.263(11) . . no
O83 C82 1.265(12) . . no
O89 C90 1.248(11) . . no
O91 C90 1.276(11) . . no
O97 C98 1.274(11) . . no
O99 C98 1.268(11) . . no
O105 C106 1.253(11) . . no
O107 C106 1.279(11) . . no
O113 C114 1.295(11) . . no
O115 C114 1.256(11) . . no
O121 N122 1.271(10) . . no
O123 N122 1.237(10) . . no
O124 N122 1.235(10) . . no
O125 N126 1.283(14) . . no
O127 N126 1.240(14) . . no
O128 N126 1.325(19) . . no
O129 N130 1.269(10) . . no
O131 N130 1.293(10) . . no
O132 N130 1.217(10) . . no
O133 N134 1.282(11) . . no
O135 N134 1.282(12) . . no
O136 N134 1.227(12) . . no
O143 N142 1.217(13) . . no
O144 N142 1.191(12) . . no
N142 C141 1.491(16) . . no
C26 C28 1.504(16) . . no
C28 C29 1.48(2) . . no
C28 H1 0.950(13) . . no
C28 H2 0.950(13) . . no
C29 C30 1.57(3) . . no
C29 C31 1.46(3) . . no
C29 C32 1.52(3) . . no
C30 H3 0.95(3) . . no
C30 H4 0.96(3) . . no
C30 H5 0.94(3) . . no
C31 H6 1.00(3) . . no
C31 H7 0.87(3) . . no
C31 H8 0.99(3) . . no
C32 H9 0.95(3) . . no
C32 H10 0.95(2) . . no
C32 H11 0.94(3) . . no
C34 C36 1.512(14) . . no
C36 C37 1.526(14) . . no
C36 H12 0.950(11) . . no
C36 H13 0.949(11) . . no
C37 C38 1.513(14) . . no
C37 C39 1.528(16) . . no
C37 C40 1.480(17) . . no
C38 H14 0.950(11) . . no
C38 H15 0.949(12) . . no
C38 H16 0.950(10) . . no
C39 H17 0.940(19) . . no
C39 H18 0.953(14) . . no
C39 H19 0.951(14) . . no
C40 H20 0.949(15) . . no
C40 H21 0.950(15) . . no
C40 H22 0.95(2) . . no
C42 C44 1.526(14) . . no
C44 C45 1.498(14) . . no
C44 H23 0.948(11) . . no
C44 H24 0.950(11) . . no
C45 C46 1.556(15) . . no
C45 C47 1.519(16) . . no
C45 C48 1.541(16) . . no
C46 H25 0.949(12) . . no
C46 H26 0.950(11) . . no
C46 H27 0.950(13) . . no
C47 H28 0.949(12) . . no
C47 H29 0.951(13) . . no
C47 H30 0.949(13) . . no
C48 H31 0.947(15) . . no
C48 H32 0.951(12) . . no
C48 H33 0.950(13) . . no
C50 C52 1.510(14) . . no
C52 C53 1.528(15) . . no
C52 H34 0.949(11) . . no
C52 H35 0.951(11) . . no
C53 C54 1.509(15) . . no
C53 C55 1.555(16) . . no
C53 C56 1.558(17) . . no
C54 H36 0.950(11) . . no
C54 H37 0.949(12) . . no
C54 H38 0.949(11) . . no
C55 H39 0.948(14) . . no
C55 H40 0.950(12) . . no
C55 H41 0.950(12) . . no
C56 H42 0.950(12) . . no
C56 H43 0.950(12) . . no
C56 H44 0.950(14) . . no
C58 C60 1.538(14) . . no
C60 C61 1.445(19) . . no
C60 H45 0.952(13) . . no
C60 H46 0.946(15) . . no
C61 C62 1.529(19) . . no
C61 C63 1.74(3) . . no
C61 C64 1.45(2) . . no
C62 H47 0.945(17) . . no
C62 H48 0.952(14) . . no
C62 H49 0.951(13) . . no
C63 H50 0.94(2) . . no
C63 H51 0.95(2) . . no
C63 H52 0.94(2) . . no
C64 H53 0.950(18) . . no
C64 H54 0.953(18) . . no
C64 H55 0.942(18) . . no
C66 C68 1.518(14) . . no
C68 C69 1.517(15) . . no
C68 H56 0.949(10) . . no
C68 H57 0.950(11) . . no
C69 C70 1.530(15) . . no
C69 C71 1.532(17) . . no
C69 C72 1.534(18) . . no
C70 H58 0.949(15) . . no
C70 H59 0.951(12) . . no
C70 H60 0.948(15) . . no
C71 H61 0.950(17) . . no
C71 H62 0.949(14) . . no
C71 H63 0.949(13) . . no
C72 H64 0.948(15) . . no
C72 H65 0.950(13) . . no
C72 H66 0.947(18) . . no
C74 C76 1.515(15) . . no
C76 C77 1.521(18) . . no
C76 H67 0.949(11) . . no
C76 H68 0.950(12) . . no
C77 C78 1.53(2) . . no
C77 C79 1.520(18) . . no
C77 C80 1.48(2) . . no
C78 H69 0.949(16) . . no
C78 H70 0.950(14) . . no
C78 H71 0.95(2) . . no
C79 H72 0.94(2) . . no
C79 H73 0.956(17) . . no
C79 H74 0.945(16) . . no
C80 H75 0.94(2) . . no
C80 H76 0.95(2) . . no
C80 H77 0.95(2) . . no
C82 C84 1.500(15) . . no
C84 C85 1.528(16) . . no
C84 H78 0.950(10) . . no
C84 H79 0.950(12) . . no
C85 C86 1.515(17) . . no
C85 C87 1.517(17) . . no
C85 C88 1.53(2) . . no
C86 H80 0.952(14) . . no
C86 H81 0.951(13) . . no
C86 H82 0.945(17) . . no
C87 H83 0.945(18) . . no
C87 H84 0.953(15) . . no
C87 H85 0.951(15) . . no
C88 H86 0.947(16) . . no
C88 H87 0.951(13) . . no
C88 H88 0.949(15) . . no
C90 C92 1.494(13) . . no
C92 C93 1.553(13) . . no
C92 H89 0.951(10) . . no
C92 H90 0.949(10) . . no
C93 C94 1.547(14) . . no
C93 C95 1.535(15) . . no
C93 C96 1.528(17) . . no
C94 H91 0.950(11) . . no
C94 H92 0.949(11) . . no
C94 H93 0.949(11) . . no
C95 H94 0.950(13) . . no
C95 H95 0.950(12) . . no
C95 H96 0.949(15) . . no
C96 H97 0.951(15) . . no
C96 H98 0.950(12) . . no
C96 H99 0.950(12) . . no
C98 C100 1.514(13) . . no
C100 C101 1.545(14) . . no
C100 H100 0.949(10) . . no
C100 H101 0.951(10) . . no
C101 C102 1.508(15) . . no
C101 C103 1.503(15) . . no
C101 C104 1.536(16) . . no
C102 H102 0.949(14) . . no
C102 H103 0.949(12) . . no
C102 H104 0.949(14) . . no
C103 H105 0.950(12) . . no
C103 H106 0.950(11) . . no
C103 H107 0.949(12) . . no
C104 H108 0.948(15) . . no
C104 H109 0.949(12) . . no
C104 H110 0.950(13) . . no
C106 C108 1.517(13) . . no
C108 C109 1.521(14) . . no
C108 H111 0.950(10) . . no
C108 H112 0.950(10) . . no
C109 C110 1.549(15) . . no
C109 C111 1.520(15) . . no
C109 C112 1.528(14) . . no
C110 H113 0.949(12) . . no
C110 H114 0.950(12) . . no
C110 H115 0.949(12) . . no
C111 H116 0.950(12) . . no
C111 H117 0.950(11) . . no
C111 H118 0.950(13) . . no
C112 H119 0.948(12) . . no
C112 H120 0.950(11) . . no
C112 H121 0.950(11) . . no
C114 C116 1.499(13) . . no
C116 C117 1.522(15) . . no
C116 H122 0.950(10) . . no
C116 H123 0.949(10) . . no
C117 C118 1.545(15) . . no
C117 C119 1.543(15) . . no
C117 C120 1.549(17) . . no
C118 H124 0.948(13) . . no
C118 H125 0.949(11) . . no
C118 H126 0.951(12) . . no
C119 H127 0.949(13) . . no
C119 H128 0.950(12) . . no
C119 H129 0.950(13) . . no
C120 H130 0.950(14) . . no
C120 H131 0.950(15) . . no
C120 H132 0.948(15) . . no
C141 H133 0.951(14) . . no
C141 H134 0.949(11) . . no
C141 H135 0.949(13) . . no
