#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/66/4336676.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_4336676
loop_
_publ_author_name
'Wei-Tsung Lee'
'Diane A. Dickie'
'Alejandro J. Metta-Magaña'
'Jeremy M. Smith'
_publ_section_title
;
 A Tripodal Ligand Constructed from Mesoionic Carbene Donors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12842
_journal_page_last               12846
_journal_paper_doi               10.1021/ic402311c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C69 H74 B Mn N9 O4.5'
_chemical_formula_weight         1167.12
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.601(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.4626(17)
_cell_length_b                   27.5033(13)
_cell_length_c                   17.7489(10)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.26
_cell_volume                     14841.1(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1371
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.340
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_description       plate
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.473
_exptl_crystal_size_min          0.114
_platon_squeeze_details
;
TITL jsNMSUwtl54_0m in C2/c
CELL   30.4626   27.5033   17.7489     90.00     93.60     90.00
SPGR C2/c
C101 0.501 0.015 0.979 !       5.97 eA-3
C102 0.466 0.022 0.591 !       5.28 eA-3
C103 0.093 0.055 0.787 !       3.75 eA-3
C104 0.614 0.359 0.237 !       3.54 eA-3
C105 0.530 0.040 0.879 !       3.40 eA-3
C106 0.053 0.051 0.547 !       3.33 eA-3
C107 0.577 0.483 0.837 !       3.32 eA-3
C108 0.077 0.983 0.837 !       3.32 eA-3
C109 0.452 0.469 0.575 !       3.28 eA-3
C110 0.594 0.388 0.297 !       3.15 eA-3
C111 0.580 0.406 0.153 !       3.04 eA-3
C112 0.587 0.432 0.266 !       3.03 eA-3
C113 0.459 0.454 0.437 !       2.85 eA-3
C114 0.915 0.033 0.636 !       2.59 eA-3
C115 0.610 0.373 0.185 !       2.52 eA-3
C116 0.463 0.498 0.219 !       2.44 eA-3
C117 0.423 0.466 0.530 !       2.42 eA-3
C118 0.435 0.494 0.639 !       2.38 eA-3
C119 0.070 0.083 0.574 !       2.34 eA-3
C120 0.926 0.084 0.865 !       2.32 eA-3
C121 0.921 0.114 0.815 !       2.21 eA-3
C122 0.929 0.076 0.728 !       2.20 eA-3
C123 0.039 0.015 0.292 !       2.00 eA-3
C124 0.098 0.162 0.765 !       1.91 eA-3
C125 0.080 0.141 0.712 !       1.90 eA-3
C126 0.430 0.419 0.256 !       1.89 eA-3
C127 0.576 0.396 0.213 !       1.85 eA-3
C128 0.542 0.405 0.068 !       1.80 eA-3
C129 0.070 0.043 0.827 !       1.79 eA-3
C130 0.498 0.004 0.079 !       1.73 eA-3
C131 0.024 0.012 0.766 !       1.68 eA-3
C132 0.070 0.056 0.433 !       1.55 eA-3
C133 0.939 0.492 0.051 !       1.47 eA-3
C134 0.962 0.087 0.879 !       1.46 eA-3
C135 0.899 0.095 0.828 !       1.43 eA-3
C136 0.946 0.111 0.918 !       1.40 eA-3
C137 0.443 0.391 0.229 !       1.37 eA-3
C138 0.074 0.486 0.405 !       1.35 eA-3
C139 0.966 0.466 0.593 !       1.32 eA-3
C140 0.954 0.055 0.861 !       1.32 eA-3
C141 0.483 0.477 0.439 !       1.31 eA-3
C142 0.460 0.031 0.524 !       1.31 eA-3
C143 0.968 0.069 0.682 !       1.31 eA-3
C144 0.975 0.076 0.958 !       1.30 eA-3
C145 0.991 0.429 0.094 !       1.29 eA-3
C146 0.954 0.016 0.926 !       1.28 eA-3
C147 0.139 0.166 0.764 !       1.26 eA-3
C148 0.487 0.056 0.518 !       1.25 eA-3
C149 0.598 0.484 0.323 !       1.25 eA-3
C150 0.966 0.020 0.003 !       1.23 eA-3
C151 0.108 0.023 0.357 !       1.23 eA-3
C152 0.944 0.118 0.755 !       1.23 eA-3
C153 0.928 0.016 0.707 !       1.21 eA-3
C154 0.548 0.479 0.027 !       1.21 eA-3
C155 0.431 0.452 0.213 !       1.20 eA-3
C156 0.100 0.149 0.814 !       1.19 eA-3
Q157 0.737 0.353 0.281 !       1.18 eA-3
C158 0.601 0.456 0.815 !       1.17 eA-3
C159 0.930 0.120 0.710 !       1.16 eA-3
C160 0.517 0.489 0.469 !       1.16 eA-3
C161 0.040 0.058 0.782 !       1.15 eA-3
C162 0.540 0.558 0.782 !       1.15 eA-3
C163 0.397 0.354 0.373 !       1.14 eA-3
C164 0.104 0.188 0.700 !       1.14 eA-3
C165 0.977 0.109 0.925 !       1.12 eA-3
Q166 0.463 0.336 0.283 !       1.11 eA-3
C167 0.024 0.493 0.325 !       1.11 eA-3
C168 0.952 0.021 0.671 !       1.11 eA-3
C169 0.445 0.495 0.108 !       1.11 eA-3
C170 0.051 0.493 0.874 !       1.09 eA-3
Q171 0.653 0.358 0.205 !       1.09 eA-3
Q172 0.930 0.469 0.566 !       1.08 eA-3
C173 0.449 0.405 0.304 !       1.06 eA-3
C174 0.088 0.042 0.564 !       1.06 eA-3
C175 0.573 0.617 0.808 !       1.05 eA-3
C176 0.977 0.477 0.954 !       1.05 eA-3
C177 0.460 0.419 0.223 !       1.03 eA-3
C178 0.984 0.458 0.537 !       1.02 eA-3
C179 0.106 0.224 0.707 !       1.02 eA-3
C180 0.437 0.363 0.200 !       1.02 eA-3
C181 0.994 0.448 0.988 !       1.01 eA-3
C182 0.997 0.462 0.311 !       1.01 eA-3
C183 0.135 0.115 0.738 !       1.01 eA-3
C184 0.962 0.490 0.482 !       1.01 eA-3
C185 0.498 0.029 0.876 !       1.01 eA-3
C186 0.399 0.334 0.348 !       1.01 eA-3
C187 0.026 0.024 0.405 !       1.00 eA-3
C188 0.993 0.044 0.968 !       1.00 eA-3
C189 0.461 0.044 0.732 !       1.00 eA-3
C190 0.471 0.485 0.659 !       0.99 eA-3
C191 1.003 0.406 0.390 !       0.99 eA-3
C192 0.046 0.077 0.894 !       0.97 eA-3
C193 0.959 0.436 0.966 !       0.97 eA-3
C194 0.506 0.073 0.875 !       0.97 eA-3
Q195 0.037 0.486 0.063 !       0.97 eA-3
C196 0.923 0.017 0.970 !       0.97 eA-3
C197 0.021 0.478 0.878 !       0.96 eA-3
C198 0.647 0.372 0.236 !       0.96 eA-3
C199 0.967 0.058 0.233 !       0.95 eA-3
;
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         14082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0819P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7566
_reflns_number_total             14082
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic402311c_si_001_2.cif
_cod_data_source_block           jsnmsuwtl54_0m_a_sq_s
_cod_depositor_comments
;

2021-04-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C138 H148 B2 Mn2 N18 O9'
_cod_original_formula_weight         2334.24
_cod_original_formula_units_Z            4
_cod_database_code               4336676
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.26612(2) 0.85794(2) 0.27014(3) 0.02503(17) Uani 1 1 d . . .
B1 B 0.22844(15) 0.84203(14) 0.0920(2) 0.0224(10) Uani 1 1 d . . .
N1 N 0.27933(10) 0.83924(10) 0.10636(15) 0.0225(7) Uani 1 1 d . . .
N2 N 0.30659(11) 0.82839(10) 0.05237(16) 0.0256(8) Uani 1 1 d . . .
N3 N 0.34631(11) 0.82714(10) 0.08833(16) 0.0245(7) Uani 1 1 d . . .
N4 N 0.21192(10) 0.80491(9) 0.15104(15) 0.0204(7) Uani 1 1 d . . .
N5 N 0.18680(10) 0.76701(10) 0.12876(16) 0.0254(8) Uani 1 1 d . . .
N6 N 0.18478(11) 0.74094(10) 0.19196(16) 0.0251(7) Uani 1 1 d . . .
N7 N 0.21755(10) 0.89303(10) 0.12785(15) 0.0249(7) Uani 1 1 d . . .
N8 N 0.19689(11) 0.92856(10) 0.08855(16) 0.0259(8) Uani 1 1 d . . .
N9 N 0.19617(10) 0.96475(10) 0.13850(15) 0.0251(8) Uani 1 1 d . . .
C1 C 0.30079(13) 0.84540(12) 0.17739(19) 0.0230(9) Uani 1 1 d . . .
C2 C 0.34425(13) 0.83678(12) 0.16403(19) 0.0240(9) Uani 1 1 d . . .
C3 C 0.38387(13) 0.83495(14) 0.2160(2) 0.0286(9) Uani 1 1 d . . .
C4 C 0.39869(16) 0.87600(16) 0.2547(3) 0.0542(14) Uani 1 1 d . . .
H4A H 0.3837 0.9060 0.2468 0.065 Uiso 1 1 calc R U .
C5 C 0.43501(17) 0.8735(2) 0.3046(3) 0.0678(17) Uani 1 1 d . . .
H5A H 0.4445 0.9017 0.3321 0.081 Uiso 1 1 calc R U .
C6 C 0.45780(16) 0.8303(2) 0.3151(2) 0.0584(15) Uani 1 1 d . . .
H6A H 0.4830 0.8288 0.3493 0.070 Uiso 1 1 calc R U .
C7 C 0.44383(16) 0.78968(17) 0.2760(3) 0.0485(12) Uani 1 1 d . . .
H7A H 0.4596 0.7600 0.2822 0.058 Uiso 1 1 calc R U .
C8 C 0.40663(14) 0.79202(15) 0.2275(2) 0.0393(11) Uani 1 1 d . . .
H8A H 0.3965 0.7635 0.2016 0.047 Uiso 1 1 calc R U .
C9 C 0.38325(13) 0.81483(13) 0.04594(19) 0.0245(9) Uani 1 1 d . . .
C10 C 0.38291(13) 0.77185(13) 0.0069(2) 0.0276(9) Uani 1 1 d . . .
H10A H 0.3587 0.7502 0.0085 0.033 Uiso 1 1 calc R U .
C11 C 0.41840(14) 0.76052(14) -0.0351(2) 0.0324(10) Uani 1 1 d . . .
H11A H 0.4181 0.7309 -0.0625 0.039 Uiso 1 1 calc R U .
C12 C 0.45426(14) 0.79114(14) -0.0381(2) 0.0319(10) Uani 1 1 d . . .
C13 C 0.45316(14) 0.83472(14) 0.0032(2) 0.0354(10) Uani 1 1 d . . .
H13A H 0.4772 0.8567 0.0024 0.042 Uiso 1 1 calc R U .
C14 C 0.41776(14) 0.84625(14) 0.0448(2) 0.0343(10) Uani 1 1 d . . .
H14A H 0.4175 0.8758 0.0725 0.041 Uiso 1 1 calc R U .
C15 C 0.49424(14) 0.77986(15) -0.0836(2) 0.0386(11) Uani 1 1 d . . .
C16 C 0.53537(15) 0.77607(16) -0.0296(3) 0.0499(13) Uani 1 1 d . . .
H16A H 0.5317 0.7494 0.0062 0.075 Uiso 1 1 calc R U .
H16B H 0.5396 0.8067 -0.0018 0.075 Uiso 1 1 calc R U .
H16C H 0.5611 0.7697 -0.0585 0.075 Uiso 1 1 calc R U .
C17 C 0.50051(16) 0.82154(17) -0.1407(2) 0.0550(14) Uani 1 1 d . . .
H17A H 0.5060 0.8521 -0.1133 0.082 Uiso 1 1 calc R U .
H17B H 0.4739 0.8248 -0.1742 0.082 Uiso 1 1 calc R U .
H17C H 0.5256 0.8141 -0.1707 0.082 Uiso 1 1 calc R U .
C18 C 0.48906(17) 0.73193(17) -0.1268(3) 0.0636(15) Uani 1 1 d . . .
H18A H 0.4854 0.7053 -0.0911 0.095 Uiso 1 1 calc R U .
H18B H 0.5153 0.7261 -0.1546 0.095 Uiso 1 1 calc R U .
H18C H 0.4632 0.7337 -0.1623 0.095 Uiso 1 1 calc R U .
C19 C 0.22654(13) 0.80449(12) 0.22573(19) 0.0235(9) Uani 1 1 d . . .
C20 C 0.20884(13) 0.76164(12) 0.25225(19) 0.0243(9) Uani 1 1 d . . .
C21 C 0.21619(14) 0.73477(14) 0.3247(2) 0.0334(10) Uani 1 1 d . . .
C22 C 0.24119(14) 0.69224(13) 0.3252(2) 0.0366(11) Uani 1 1 d . . .
H22A H 0.2540 0.6815 0.2807 0.044 Uiso 1 1 calc R U .
C23 C 0.24699(17) 0.66589(15) 0.3915(3) 0.0520(13) Uani 1 1 d . . .
H23A H 0.2634 0.6365 0.3924 0.062 Uiso 1 1 calc R U .
C24 C 0.22899(19) 0.68207(17) 0.4562(3) 0.0610(16) Uani 1 1 d . . .
H24A H 0.2335 0.6639 0.5016 0.073 Uiso 1 1 calc R U .
C25 C 0.20474(19) 0.72369(17) 0.4561(2) 0.0588(15) Uani 1 1 d . . .
H25A H 0.1924 0.7343 0.5011 0.071 Uiso 1 1 calc R U .
C26 C 0.19807(15) 0.75072(14) 0.3902(2) 0.0402(12) Uani 1 1 d . . .
H26A H 0.1813 0.7798 0.3900 0.048 Uiso 1 1 calc R U .
C27 C 0.16110(13) 0.69512(12) 0.19026(19) 0.0234(9) Uani 1 1 d . . .
C28 C 0.13482(14) 0.68429(13) 0.2475(2) 0.0321(10) Uani 1 1 d . . .
H28A H 0.1307 0.7071 0.2866 0.038 Uiso 1 1 calc R U .
C29 C 0.11413(13) 0.63902(13) 0.2475(2) 0.0296(9) Uani 1 1 d . . .
H29A H 0.0961 0.6310 0.2875 0.036 Uiso 1 1 calc R U .
C30 C 0.11928(13) 0.60534(12) 0.1901(2) 0.0261(9) Uani 1 1 d . . .
C31 C 0.14480(13) 0.61908(13) 0.1313(2) 0.0286(10) Uani 1 1 d . . .
H31A H 0.1475 0.5975 0.0901 0.034 Uiso 1 1 calc R U .
C32 C 0.16655(13) 0.66363(12) 0.13115(19) 0.0237(9) Uani 1 1 d . . .
H32A H 0.1846 0.6721 0.0914 0.028 Uiso 1 1 calc R U .
C33 C 0.09873(14) 0.55496(13) 0.1949(2) 0.0340(10) Uani 1 1 d . . .
C34 C 0.10396(15) 0.52543(13) 0.1232(2) 0.0418(12) Uani 1 1 d . . .
H34A H 0.1353 0.5205 0.1162 0.063 Uiso 1 1 calc R U .
H34B H 0.0904 0.5430 0.0797 0.063 Uiso 1 1 calc R U .
H34C H 0.0895 0.4938 0.1277 0.063 Uiso 1 1 calc R U .
C35 C 0.04997(16) 0.55881(15) 0.2079(3) 0.0548(14) Uani 1 1 d . . .
H35A H 0.0460 0.5783 0.2532 0.082 Uiso 1 1 calc R U .
H35B H 0.0379 0.5262 0.2147 0.082 Uiso 1 1 calc R U .
H35C H 0.0346 0.5744 0.1642 0.082 Uiso 1 1 calc R U .
C36 C 0.12198(15) 0.52804(14) 0.2620(2) 0.0424(12) Uani 1 1 d . . .
H36A H 0.1533 0.5247 0.2536 0.064 Uiso 1 1 calc R U .
H36B H 0.1089 0.4957 0.2668 0.064 Uiso 1 1 calc R U .
H36C H 0.1185 0.5465 0.3085 0.064 Uiso 1 1 calc R U .
C37 C 0.23070(12) 0.90513(12) 0.20196(19) 0.0233(9) Uani 1 1 d . . .
C38 C 0.21631(13) 0.95262(12) 0.2072(2) 0.0257(9) Uani 1 1 d . . .
C39 C 0.22275(14) 0.99124(13) 0.2658(2) 0.0298(10) Uani 1 1 d . . .
C40 C 0.24866(14) 1.03143(13) 0.2504(2) 0.0359(10) Uani 1 1 d . . .
H40A H 0.2628 1.0328 0.2042 0.043 Uiso 1 1 calc R U .
C41 C 0.25407(15) 1.06921(14) 0.3011(2) 0.0430(12) Uani 1 1 d . . .
H41A H 0.2720 1.0962 0.2900 0.052 Uiso 1 1 calc R U .
C42 C 0.23366(18) 1.06775(15) 0.3673(2) 0.0526(14) Uani 1 1 d . . .
H42A H 0.2372 1.0940 0.4020 0.063 Uiso 1 1 calc R U .
C43 C 0.20823(19) 1.02888(16) 0.3840(2) 0.0601(16) Uani 1 1 d . . .
H43A H 0.1945 1.0280 0.4306 0.072 Uiso 1 1 calc R U .
C44 C 0.20218(16) 0.98980(14) 0.3322(2) 0.0447(12) Uani 1 1 d . . .
H44A H 0.1841 0.9630 0.3435 0.054 Uiso 1 1 calc R U .
C45 C 0.17311(14) 1.00852(12) 0.1173(2) 0.0271(9) Uani 1 1 d . . .
C46 C 0.18738(14) 1.03695(13) 0.0594(2) 0.0303(10) Uani 1 1 d . . .
H46A H 0.2122 1.0276 0.0329 0.036 Uiso 1 1 calc R U .
C47 C 0.16456(14) 1.07986(13) 0.0408(2) 0.0327(10) Uani 1 1 d . . .
H47A H 0.1736 1.0991 0.0001 0.039 Uiso 1 1 calc R U .
C48 C 0.12927(14) 1.09495(13) 0.0800(2) 0.0313(10) Uani 1 1 d . . .
C49 C 0.11688(15) 1.06545(15) 0.1381(2) 0.0421(12) Uani 1 1 d . . .
H49A H 0.0929 1.0754 0.1662 0.050 Uiso 1 1 calc R U .
C50 C 0.13798(15) 1.02175(14) 0.1570(2) 0.0404(11) Uani 1 1 d . . .
H50A H 0.1282 1.0018 0.1964 0.048 Uiso 1 1 calc R U .
C51 C 0.10467(15) 1.14239(15) 0.0610(2) 0.0422(12) Uani 1 1 d . . .
C52 C 0.12925(19) 1.17347(17) 0.0030(3) 0.0766(19) Uani 1 1 d . . .
H52A H 0.1297 1.1558 -0.0449 0.115 Uiso 1 1 calc R U .
H52B H 0.1595 1.1795 0.0230 0.115 Uiso 1 1 calc R U .
H52C H 0.1140 1.2045 -0.0053 0.115 Uiso 1 1 calc R U .
C53 C 0.10283(18) 1.17419(16) 0.1299(3) 0.0609(15) Uani 1 1 d . . .
H53A H 0.0870 1.1571 0.1684 0.091 Uiso 1 1 calc R U .
H53B H 0.0875 1.2045 0.1162 0.091 Uiso 1 1 calc R U .
H53C H 0.1328 1.1816 0.1500 0.091 Uiso 1 1 calc R U .
C54 C 0.06022(18) 1.12908(17) 0.0255(3) 0.0695(16) Uani 1 1 d . . .
H54A H 0.0435 1.1115 0.0622 0.104 Uiso 1 1 calc R U .
H54B H 0.0638 1.1084 -0.0186 0.104 Uiso 1 1 calc R U .
H54C H 0.0443 1.1587 0.0097 0.104 Uiso 1 1 calc R U .
C55 C 0.20714(12) 0.83297(11) 0.00833(19) 0.0211(9) Uani 1 1 d . . .
C56 C 0.22671(13) 0.80309(12) -0.04318(19) 0.0243(9) Uani 1 1 d . . .
H56A H 0.2540 0.7880 -0.0288 0.029 Uiso 1 1 calc R U .
C57 C 0.20736(14) 0.79449(13) -0.1158(2) 0.0305(10) Uani 1 1 d . . .
H57A H 0.2214 0.7736 -0.1496 0.037 Uiso 1 1 calc R U .
C58 C 0.16844(16) 0.81615(13) -0.1375(2) 0.0379(11) Uani 1 1 d . . .
H58A H 0.1558 0.8113 -0.1873 0.046 Uiso 1 1 calc R U .
C59 C 0.14716(15) 0.84510(13) -0.0878(2) 0.0381(11) Uani 1 1 d . . .
H59A H 0.1198 0.8598 -0.1027 0.046 Uiso 1 1 calc R U .
C60 C 0.16643(14) 0.85243(13) -0.0151(2) 0.0325(10) Uani 1 1 d . . .
H60A H 0.1512 0.8714 0.0195 0.039 Uiso 1 1 calc R U .
C61 C 0.29993(14) 0.81375(13) 0.3237(2) 0.0287(10) Uani 1 1 d . . .
C62 C 0.29980(14) 0.90791(14) 0.3040(2) 0.0323(10) Uani 1 1 d . . .
C63 C 0.22996(14) 0.86700(12) 0.3442(2) 0.0288(10) Uani 1 1 d . . .
C64 C 0.3222(2) 1.04221(18) 0.5673(3) 0.0776(19) Uani 1 1 d . . .
H64A H 0.2939 1.0586 0.5712 0.116 Uiso 1 1 calc R U .
H64B H 0.3394 1.0595 0.5309 0.116 Uiso 1 1 calc R U .
H64C H 0.3383 1.0420 0.6168 0.116 Uiso 1 1 calc R U .
C65 C 0.31453(16) 0.99153(17) 0.5414(3) 0.0544(13) Uani 1 1 d . . .
H65A H 0.2957 0.9745 0.5763 0.065 Uiso 1 1 calc R U .
H65B H 0.2992 0.9916 0.4905 0.065 Uiso 1 1 calc R U .
C66 C 0.3495(2) 0.91690(18) 0.5212(3) 0.088(2) Uani 1 1 d . . .
H66A H 0.3307 0.9132 0.4739 0.105 Uiso 1 1 calc R U .
H66B H 0.3347 0.9003 0.5622 0.105 Uiso 1 1 calc R U .
C67 C 0.3927(3) 0.8944(2) 0.5122(4) 0.149(4) Uani 1 1 d . . .
H67A H 0.3896 0.8589 0.5120 0.224 Uiso 1 1 calc R U .
H67B H 0.4132 0.9042 0.5542 0.224 Uiso 1 1 calc R U .
H67C H 0.4040 0.9050 0.4644 0.224 Uiso 1 1 calc R U .
C68 C 0.48162(19) 0.6509(2) 0.1874(3) 0.0791(18) Uani 1 1 d . . .
H68A H 0.4554 0.6330 0.2026 0.095 Uiso 1 1 calc R U .
H68B H 0.5036 0.6269 0.1718 0.095 Uiso 1 1 calc R U .
C69 C 0.4690(2) 0.6846(2) 0.1231(3) 0.0848(19) Uani 1 1 d . . .
H69A H 0.4580 0.6656 0.0792 0.127 Uiso 1 1 calc R U .
H69B H 0.4948 0.7034 0.1101 0.127 Uiso 1 1 calc R U .
H69C H 0.4460 0.7069 0.1381 0.127 Uiso 1 1 calc R U .
O1 O 0.32201(10) 0.78647(9) 0.35804(15) 0.0385(7) Uani 1 1 d . . .
O2 O 0.32018(10) 0.94020(10) 0.32898(16) 0.0451(8) Uani 1 1 d . . .
O3 O 0.20594(10) 0.87269(9) 0.39173(15) 0.0405(8) Uani 1 1 d . . .
O4 O 0.35460(11) 0.96722(10) 0.53883(16) 0.0485(8) Uani 1 1 d . . .
O5 O 0.5000 0.67959(18) 0.2500 0.0672(14) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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_3
C63 Mn1 C62 90.74(17) .
C63 Mn1 C61 93.64(17) .
C62 Mn1 C61 92.50(17) .
C63 Mn1 C19 90.48(16) .
C62 Mn1 C19 175.96(15) .
C61 Mn1 C19 91.27(15) .
C63 Mn1 C37 91.18(16) .
C62 Mn1 C37 88.91(16) .
C61 Mn1 C37 174.96(15) .
C19 Mn1 C37 87.21(14) .
C63 Mn1 C1 173.03(17) .
C62 Mn1 C1 94.89(16) .
C61 Mn1 C1 90.23(15) .
C19 Mn1 C1 83.63(14) .
C37 Mn1 C1 84.83(14) .
N1 B1 N4 102.5(3) .
N1 B1 N7 102.1(3) .
N4 B1 N7 102.9(3) .
N1 B1 C55 119.0(3) .
N4 B1 C55 112.9(3) .
N7 B1 C55 115.3(3) .
N2 N1 C1 113.4(3) .
N2 N1 B1 123.3(3) .
C1 N1 B1 123.2(3) .
N3 N2 N1 104.4(3) .
N2 N3 C2 111.5(3) .
N2 N3 C9 118.3(3) .
C2 N3 C9 130.1(3) .
N5 N4 C19 115.1(3) .
N5 N4 B1 120.7(3) .
C19 N4 B1 123.6(3) .
N6 N5 N4 103.0(3) .
N5 N6 C20 112.3(3) .
N5 N6 C27 119.8(3) .
C20 N6 C27 127.8(3) .
N8 N7 C37 114.7(3) .
N8 N7 B1 122.8(3) .
C37 N7 B1 122.4(3) .
N9 N8 N7 103.1(3) .
N8 N9 C38 112.6(3) .
N8 N9 C45 118.7(3) .
C38 N9 C45 128.6(3) .
C2 C1 N1 103.0(3) .
C2 C1 Mn1 135.9(3) .
N1 C1 Mn1 120.9(3) .
N3 C2 C1 107.7(3) .
N3 C2 C3 121.3(3) .
C1 C2 C3 130.9(3) .
C8 C3 C4 118.8(4) .
C8 C3 C2 120.4(3) .
C4 C3 C2 120.8(4) .
C5 C4 C3 120.3(4) .
C4 C5 C6 120.4(5) .
C7 C6 C5 119.7(4) .
C6 C7 C8 119.7(4) .
C3 C8 C7 121.2(4) .
C14 C9 C10 121.4(4) .
C14 C9 N3 119.3(3) .
C10 C9 N3 119.2(3) .
C9 C10 C11 119.0(4) .
C12 C11 C10 121.9(4) .
C11 C12 C13 117.0(4) .
C11 C12 C15 123.6(4) .
C13 C12 C15 119.5(4) .
C14 C13 C12 121.3(4) .
C9 C14 C13 119.4(4) .
C18 C15 C16 108.1(4) .
C18 C15 C12 112.2(4) .
C16 C15 C12 109.3(3) .
C18 C15 C17 108.8(4) .
C16 C15 C17 109.3(4) .
C12 C15 C17 109.2(3) .
N4 C19 C20 103.0(3) .
N4 C19 Mn1 121.2(2) .
C20 C19 Mn1 135.7(3) .
N6 C20 C19 106.6(3) .
N6 C20 C21 120.6(3) .
C19 C20 C21 132.3(3) .
C26 C21 C22 120.3(4) .
C26 C21 C20 121.4(4) .
C22 C21 C20 118.4(4) .
C23 C22 C21 119.0(4) .
C24 C23 C22 120.2(4) .
C25 C24 C23 121.0(4) .
C24 C25 C26 120.1(4) .
C21 C26 C25 119.4(4) .
C28 C27 C32 122.3(3) .
C28 C27 N6 119.2(3) .
C32 C27 N6 118.5(3) .
C27 C28 C29 118.7(3) .
C30 C29 C28 121.5(3) .
C31 C30 C29 117.5(3) .
C31 C30 C33 122.6(3) .
C29 C30 C33 119.9(3) .
C30 C31 C32 121.9(3) .
C27 C32 C31 118.1(3) .
C35 C33 C30 110.7(3) .
C35 C33 C34 108.5(4) .
C30 C33 C34 111.9(3) .
C35 C33 C36 108.8(3) .
C30 C33 C36 108.1(3) .
C34 C33 C36 108.8(3) .
C38 C37 N7 102.5(3) .
C38 C37 Mn1 136.1(3) .
N7 C37 Mn1 121.3(2) .
N9 C38 C37 107.2(3) .
N9 C38 C39 118.6(3) .
C37 C38 C39 133.7(3) .
C44 C39 C40 119.1(3) .
C44 C39 C38 122.2(4) .
C40 C39 C38 118.6(3) .
C41 C40 C39 121.0(4) .
C42 C41 C40 119.9(4) .
C43 C42 C41 120.4(4) .
C42 C43 C44 120.4(4) .
C39 C44 C43 119.2(4) .
C50 C45 C46 121.7(3) .
C50 C45 N9 118.3(3) .
C46 C45 N9 119.9(3) .
C45 C46 C47 118.6(4) .
C48 C47 C46 121.7(4) .
C47 C48 C49 117.2(4) .
C47 C48 C51 122.0(3) .
C49 C48 C51 120.8(4) .
C48 C49 C50 122.9(4) .
C45 C50 C49 117.9(4) .
C54 C51 C53 113.8(4) .
C54 C51 C48 107.5(4) .
C53 C51 C48 111.0(3) .
C54 C51 C52 108.2(4) .
C53 C51 C52 105.1(4) .
C48 C51 C52 111.3(4) .
C60 C55 C56 116.2(3) .
C60 C55 B1 121.3(3) .
C56 C55 B1 122.4(3) .
C55 C56 C57 122.0(4) .
C58 C57 C56 119.7(4) .
C57 C58 C59 120.4(4) .
C58 C59 C60 119.1(4) .
C55 C60 C59 122.4(4) .
O1 C61 Mn1 178.6(4) .
O2 C62 Mn1 176.4(4) .
O3 C63 Mn1 179.0(4) .
O4 C65 C64 109.9(4) .
O4 C66 C67 110.2(6) .
O5 C68 C69 108.3(5) .
C65 O4 C66 112.8(4) .
C68 O5 C68 113.8(6) 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C63 1.785(4) .
Mn1 C62 1.796(4) .
Mn1 C61 1.822(4) .
Mn1 C19 2.029(4) .
Mn1 C37 2.037(4) .
Mn1 C1 2.040(4) .
B1 N1 1.557(5) .
B1 N4 1.568(5) .
B1 N7 1.584(5) .
B1 C55 1.602(5) .
N1 N2 1.341(4) .
N1 C1 1.393(4) .
N2 N3 1.332(4) .
N3 C2 1.375(4) .
N3 C9 1.433(5) .
N4 N5 1.338(4) .
N4 C19 1.372(4) .
N5 N6 1.336(4) .
N6 C20 1.381(4) .
N6 C27 1.451(4) .
N7 N8 1.335(4) .
N7 C37 1.391(4) .
N8 N9 1.334(4) .
N9 C38 1.371(4) .
N9 C45 1.432(4) .
C1 C2 1.380(5) .
C2 C3 1.474(5) .
C3 C8 1.378(5) .
C3 C4 1.383(5) .
C4 C5 1.375(6) .
C5 C6 1.384(7) .
C6 C7 1.368(6) .
C7 C8 1.381(6) .
C9 C14 1.362(5) .
C9 C10 1.370(5) .
C10 C11 1.386(5) .
C11 C12 1.383(5) .
C12 C13 1.406(5) .
C12 C15 1.534(6) .
C13 C14 1.383(5) .
C15 C18 1.528(6) .
C15 C16 1.532(6) .
C15 C17 1.550(5) .
C19 C20 1.390(5) .
C20 C21 1.488(5) .
C21 C26 1.389(5) .
C21 C22 1.395(5) .
C22 C23 1.383(5) .
C23 C24 1.377(7) .
C24 C25 1.362(7) .
C25 C26 1.390(5) .
C27 C28 1.366(5) .
C27 C32 1.378(5) .
C28 C29 1.396(5) .
C29 C30 1.393(5) .
C30 C31 1.392(5) .
C30 C33 1.525(5) .
C31 C32 1.393(5) .
C33 C35 1.521(6) .
C33 C34 1.526(5) .
C33 C36 1.537(5) .
C37 C38 1.383(5) .
C38 C39 1.492(5) .
C39 C44 1.370(5) .
C39 C40 1.395(5) .
C40 C41 1.378(5) .
C41 C42 1.364(6) .
C42 C43 1.363(7) .
C43 C44 1.419(6) .
C45 C50 1.368(5) .
C45 C46 1.382(5) .
C46 C47 1.399(5) .
C47 C48 1.381(5) .
C48 C49 1.382(5) .
C48 C51 1.532(5) .
C49 C50 1.394(5) .
C51 C54 1.503(7) .
C51 C53 1.508(6) .
C51 C52 1.564(6) .
C55 C60 1.390(5) .
C55 C56 1.391(5) .
C56 C57 1.402(5) .
C57 C58 1.361(6) .
C58 C59 1.381(6) .
C59 C60 1.397(5) .
C61 O1 1.156(4) .
C62 O2 1.156(4) .
C63 O3 1.161(4) .
C64 C65 1.482(6) .
C65 O4 1.395(5) .
C66 O4 1.425(5) .
C66 C67 1.474(9) .
C68 O5 1.446(6) .
C68 C69 1.503(7) .
O5 C68 1.446(6) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N4 B1 N1 N2 123.7(3) .
N7 B1 N1 N2 -129.9(3) .
C55 B1 N1 N2 -1.7(5) .
N4 B1 N1 C1 -53.0(4) .
N7 B1 N1 C1 53.4(4) .
C55 B1 N1 C1 -178.4(3) .
C1 N1 N2 N3 0.4(3) .
B1 N1 N2 N3 -176.7(3) .
N1 N2 N3 C2 0.3(3) .
N1 N2 N3 C9 178.1(3) .
N1 B1 N4 N5 -122.0(3) .
N7 B1 N4 N5 132.3(3) .
C55 B1 N4 N5 7.3(5) .
N1 B1 N4 C19 48.6(4) .
N7 B1 N4 C19 -57.1(4) .
C55 B1 N4 C19 177.9(3) .
C19 N4 N5 N6 0.4(4) .
B1 N4 N5 N6 171.7(3) .
N4 N5 N6 C20 -1.1(4) .
N4 N5 N6 C27 -178.0(3) .
N1 B1 N7 N8 122.4(3) .
N4 B1 N7 N8 -131.6(3) .
C55 B1 N7 N8 -8.2(5) .
N1 B1 N7 C37 -54.4(4) .
N4 B1 N7 C37 51.6(4) .
C55 B1 N7 C37 175.1(3) .
C37 N7 N8 N9 -0.5(4) .
B1 N7 N8 N9 -177.6(3) .
N7 N8 N9 C38 0.8(4) .
N7 N8 N9 C45 -175.3(3) .
N2 N1 C1 C2 -0.9(4) .
B1 N1 C1 C2 176.2(3) .
N2 N1 C1 Mn1 -176.2(2) .
B1 N1 C1 Mn1 0.8(4) .
N2 N3 C2 C1 -0.9(4) .
C9 N3 C2 C1 -178.4(3) .
N2 N3 C2 C3 176.9(3) .
C9 N3 C2 C3 -0.6(5) .
N1 C1 C2 N3 1.0(4) .
Mn1 C1 C2 N3 175.2(3) .
N1 C1 C2 C3 -176.4(3) .
Mn1 C1 C2 C3 -2.2(6) .
N3 C2 C3 C8 -62.7(5) .
C1 C2 C3 C8 114.4(5) .
N3 C2 C3 C4 117.9(4) .
C1 C2 C3 C4 -65.0(6) .
C8 C3 C4 C5 -1.1(7) .
C2 C3 C4 C5 178.2(5) .
C3 C4 C5 C6 1.8(8) .
C4 C5 C6 C7 -0.6(8) .
C5 C6 C7 C8 -1.2(7) .
C4 C3 C8 C7 -0.6(6) .
C2 C3 C8 C7 180.0(4) .
C6 C7 C8 C3 1.8(7) .
N2 N3 C9 C14 123.5(4) .
C2 N3 C9 C14 -59.2(5) .
N2 N3 C9 C10 -56.0(4) .
C2 N3 C9 C10 121.3(4) .
C14 C9 C10 C11 -0.5(6) .
N3 C9 C10 C11 178.9(3) .
C9 C10 C11 C12 0.5(6) .
C10 C11 C12 C13 -0.3(6) .
C10 C11 C12 C15 179.7(4) .
C11 C12 C13 C14 0.0(6) .
C15 C12 C13 C14 -180.0(4) .
C10 C9 C14 C13 0.3(6) .
N3 C9 C14 C13 -179.1(3) .
C12 C13 C14 C9 0.0(6) .
C11 C12 C15 C18 1.9(6) .
C13 C12 C15 C18 -178.1(4) .
C11 C12 C15 C16 -117.9(4) .
C13 C12 C15 C16 62.1(5) .
C11 C12 C15 C17 122.6(4) .
C13 C12 C15 C17 -57.4(5) .
N5 N4 C19 C20 0.4(4) .
B1 N4 C19 C20 -170.6(3) .
N5 N4 C19 Mn1 178.7(2) .
B1 N4 C19 Mn1 7.6(5) .
N5 N6 C20 C19 1.4(4) .
C27 N6 C20 C19 178.0(3) .
N5 N6 C20 C21 -171.1(3) .
C27 N6 C20 C21 5.5(6) .
N4 C19 C20 N6 -1.1(4) .
Mn1 C19 C20 N6 -178.9(3) .
N4 C19 C20 C21 170.2(4) .
Mn1 C19 C20 C21 -7.7(7) .
N6 C20 C21 C26 -113.6(4) .
C19 C20 C21 C26 76.1(6) .
N6 C20 C21 C22 65.1(5) .
C19 C20 C21 C22 -105.1(5) .
C26 C21 C22 C23 1.1(6) .
C20 C21 C22 C23 -177.7(4) .
C21 C22 C23 C24 -1.2(7) .
C22 C23 C24 C25 0.9(7) .
C23 C24 C25 C26 -0.4(8) .
C22 C21 C26 C25 -0.6(6) .
C20 C21 C26 C25 178.1(4) .
C24 C25 C26 C21 0.2(7) .
N5 N6 C27 C28 -137.6(4) .
C20 N6 C27 C28 46.1(5) .
N5 N6 C27 C32 43.4(5) .
C20 N6 C27 C32 -132.9(4) .
C32 C27 C28 C29 2.4(6) .
N6 C27 C28 C29 -176.5(3) .
C27 C28 C29 C30 -0.9(6) .
C28 C29 C30 C31 -2.0(6) .
C28 C29 C30 C33 175.8(4) .
C29 C30 C31 C32 3.5(6) .
C33 C30 C31 C32 -174.2(4) .
C28 C27 C32 C31 -1.0(6) .
N6 C27 C32 C31 177.9(3) .
C30 C31 C32 C27 -2.1(5) .
C31 C30 C33 C35 -129.4(4) .
C29 C30 C33 C35 52.9(5) .
C31 C30 C33 C34 -8.3(5) .
C29 C30 C33 C34 174.1(4) .
C31 C30 C33 C36 111.4(4) .
C29 C30 C33 C36 -66.2(5) .
N8 N7 C37 C38 0.1(4) .
B1 N7 C37 C38 177.2(3) .
N8 N7 C37 Mn1 -176.1(2) .
B1 N7 C37 Mn1 0.9(5) .
N8 N9 C38 C37 -0.7(4) .
C45 N9 C38 C37 174.9(4) .
N8 N9 C38 C39 172.9(3) .
C45 N9 C38 C39 -11.5(6) .
N7 C37 C38 N9 0.3(4) .
Mn1 C37 C38 N9 175.7(3) .
N7 C37 C38 C39 -171.9(4) .
Mn1 C37 C38 C39 3.5(7) .
N9 C38 C39 C44 115.0(4) .
C37 C38 C39 C44 -73.5(6) .
N9 C38 C39 C40 -61.4(5) .
C37 C38 C39 C40 110.1(5) .
C44 C39 C40 C41 0.6(6) .
C38 C39 C40 C41 177.0(4) .
C39 C40 C41 C42 -0.4(6) .
C40 C41 C42 C43 0.6(7) .
C41 C42 C43 C44 -0.9(7) .
C40 C39 C44 C43 -0.8(6) .
C38 C39 C44 C43 -177.2(4) .
C42 C43 C44 C39 1.0(7) .
N8 N9 C45 C50 117.8(4) .
C38 N9 C45 C50 -57.6(6) .
N8 N9 C45 C46 -64.2(5) .
C38 N9 C45 C46 120.4(4) .
C50 C45 C46 C47 -1.1(6) .
N9 C45 C46 C47 -179.1(3) .
C45 C46 C47 C48 2.0(6) .
C46 C47 C48 C49 -1.0(6) .
C46 C47 C48 C51 178.8(4) .
C47 C48 C49 C50 -0.9(7) .
C51 C48 C49 C50 179.4(4) .
C46 C45 C50 C49 -0.6(6) .
N9 C45 C50 C49 177.3(4) .
C48 C49 C50 C45 1.7(7) .
C47 C48 C51 C54 109.2(5) .
C49 C48 C51 C54 -71.1(5) .
C47 C48 C51 C53 -125.8(4) .
C49 C48 C51 C53 53.9(6) .
C47 C48 C51 C52 -9.2(6) .
C49 C48 C51 C52 170.5(4) .
N1 B1 C55 C60 -154.8(3) .
N4 B1 C55 C60 84.9(4) .
N7 B1 C55 C60 -33.0(5) .
N1 B1 C55 C56 29.2(5) .
N4 B1 C55 C56 -91.1(4) .
N7 B1 C55 C56 151.0(3) .
C60 C55 C56 C57 2.4(5) .
B1 C55 C56 C57 178.5(3) .
C55 C56 C57 C58 0.6(5) .
C56 C57 C58 C59 -2.3(6) .
C57 C58 C59 C60 0.9(6) .
C56 C55 C60 C59 -3.8(5) .
B1 C55 C60 C59 180.0(3) .
C58 C59 C60 C55 2.3(6) .
C64 C65 O4 C66 174.4(4) .
C67 C66 O4 C65 174.6(5) .
C69 C68 O5 C68 -172.9(5) 2_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.001 1195 260 ' '
2 0.500 0.000 0.138 347 102 ' '
3 0.500 0.500 0.228 1195 260 ' '
4 0.000 0.500 0.282 347 102 ' '
