#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:48:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179129 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309122.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_4309122
loop_
_publ_author_name
'David E. Lansky'
'Beaven Mandimutsira'
'Bobby Ramdhanie'
'Maria Clausén'
'James Penner-Hahn'
'S. A. Zvyagin'
'Joshua Telser'
'J. Krzystek'
'Riqiang Zhan'
'Zhongping Ou'
'Karl M. Kadish'
'Lev Zakharov'
'Arnold L. Rheingold'
'David P. Goldberg'
_publ_section_title
;
Synthesis, Characterization, and Physicochemical Properties of
Manganese(III) and Manganese(V)-Oxo Corrolazines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4485
_journal_page_last               4498
_journal_paper_doi               10.1021/ic0503636
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C118 H132 Mn N7 O'
_chemical_formula_weight         1719.25
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 113.556(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.253(3)
_cell_length_b                   21.6263(18)
_cell_length_c                   25.784(2)
_cell_measurement_temperature    173(2)
_cell_volume                     20064(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64340
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-green-brown
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7376
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         23476
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.2058
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3224
_refine_ls_wR_factor_ref         0.3758
_reflns_number_gt                10697
_reflns_number_total             23476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0503636si20050309_061123.cif
_cod_data_source_block           gold22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309122
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.459103(17) 0.61256(3) 0.42283(3) 0.0500(2) Uani 1 1 d . . .
O1 O 0.49816(8) 0.63771(13) 0.50370(14) 0.0634(8) Uani 1 1 d . . .
H1O H 0.5104 0.6059 0.5299 0.076 Uiso 1 1 calc R . .
N1 N 0.46921(9) 0.67819(15) 0.38254(16) 0.0535(9) Uani 1 1 d . . .
N2 N 0.48686(9) 0.55583(15) 0.40061(15) 0.0515(9) Uani 1 1 d . . .
N3 N 0.43189(9) 0.54559(15) 0.43363(16) 0.0530(9) Uani 1 1 d . . .
N4 N 0.41632(9) 0.65512(14) 0.41916(15) 0.0480(8) Uani 1 1 d . . .
N5 N 0.42393(9) 0.75405(14) 0.38311(15) 0.0493(8) Uani 1 1 d . . .
N6 N 0.51831(9) 0.62959(16) 0.36345(16) 0.0546(9) Uani 1 1 d . . .
N7 N 0.46631(9) 0.45810(15) 0.42395(16) 0.0526(9) Uani 1 1 d . . .
C1 C 0.45456(11) 0.73725(18) 0.37594(19) 0.0518(10) Uani 1 1 d . . .
C2 C 0.47595(11) 0.77677(18) 0.35535(18) 0.0498(10) Uani 1 1 d . . .
C3 C 0.50346(11) 0.74065(19) 0.34934(17) 0.0500(10) Uani 1 1 d . . .
C4 C 0.49806(11) 0.67868(19) 0.36537(18) 0.0491(10) Uani 1 1 d . . .
C5 C 0.51215(11) 0.5727(2) 0.3771(2) 0.0548(11) Uani 1 1 d . . .
C6 C 0.53010(11) 0.5173(2) 0.3690(2) 0.0565(11) Uani 1 1 d . . .
C7 C 0.51540(12) 0.46845(19) 0.3864(2) 0.0560(11) Uani 1 1 d . . .
C8 C 0.48819(11) 0.49265(18) 0.4057(2) 0.0531(10) Uani 1 1 d . . .
C9 C 0.43842(12) 0.48391(17) 0.43435(19) 0.0512(10) Uani 1 1 d . . .
C10 C 0.40865(11) 0.45279(19) 0.44273(18) 0.0519(10) Uani 1 1 d . . .
C11 C 0.38364(12) 0.4989(2) 0.44455(19) 0.0568(11) Uani 1 1 d . . .
C12 C 0.39844(12) 0.5576(2) 0.4361(2) 0.0571(11) Uani 1 1 d . . .
C13 C 0.38823(12) 0.6220(2) 0.4258(2) 0.0545(11) Uani 1 1 d . . .
C14 C 0.35744(12) 0.6638(2) 0.4125(2) 0.0584(11) Uani 1 1 d . . .
C15 C 0.36768(12) 0.7204(2) 0.3968(2) 0.0589(11) Uani 1 1 d . . .
C16 C 0.40457(11) 0.71366(18) 0.4006(2) 0.0528(10) Uani 1 1 d . . .
C17 C 0.46705(12) 0.84252(19) 0.34059(19) 0.0526(10) Uani 1 1 d . . .
C18 C 0.45410(14) 0.8800(2) 0.3728(2) 0.0638(12) Uani 1 1 d . . .
H18A H 0.4524 0.8639 0.4060 0.077 Uiso 1 1 calc R . .
C19 C 0.44361(17) 0.9406(2) 0.3566(3) 0.0821(16) Uani 1 1 d . . .
H19A H 0.4348 0.9654 0.3791 0.098 Uiso 1 1 calc R . .
C20 C 0.44564(15) 0.9660(2) 0.3085(3) 0.0737(14) Uani 1 1 d . . .
C21 C 0.45884(14) 0.9293(2) 0.2776(2) 0.0741(14) Uani 1 1 d . . .
H21A H 0.4609 0.9459 0.2449 0.089 Uiso 1 1 calc R . .
C22 C 0.46946(12) 0.8679(2) 0.2927(2) 0.0592(11) Uani 1 1 d . . .
H22A H 0.4784 0.8435 0.2701 0.071 Uiso 1 1 calc R . .
C23 C 0.4332(2) 1.0342(3) 0.2925(4) 0.107(2) Uani 1 1 d . . .
C24 C 0.4441(9) 1.0555(7) 0.2493(11) 0.51(3) Uani 1 1 d . . .
H24A H 0.4698 1.0428 0.2580 0.772 Uiso 1 1 calc R . .
H24B H 0.4425 1.1007 0.2471 0.772 Uiso 1 1 calc R . .
H24C H 0.4277 1.0378 0.2129 0.772 Uiso 1 1 calc R . .
C25 C 0.3935(4) 1.0351(5) 0.2733(11) 0.409(19) Uani 1 1 d . . .
H25A H 0.3858 1.0044 0.2943 0.614 Uiso 1 1 calc R . .
H25B H 0.3822 1.0252 0.2328 0.614 Uiso 1 1 calc R . .
H25C H 0.3855 1.0763 0.2795 0.614 Uiso 1 1 calc R . .
C26 C 0.4461(4) 1.0761(4) 0.3418(5) 0.217(6) Uani 1 1 d . . .
H26A H 0.4732 1.0803 0.3563 0.326 Uiso 1 1 calc R . .
H26B H 0.4392 1.0589 0.3714 0.326 Uiso 1 1 calc R . .
H26C H 0.4345 1.1167 0.3304 0.326 Uiso 1 1 calc R . .
C27 C 0.53493(11) 0.7585(2) 0.33518(18) 0.0522(10) Uani 1 1 d . . .
C28 C 0.55490(13) 0.8129(2) 0.3569(2) 0.0643(12) Uani 1 1 d . . .
H28A H 0.5466 0.8404 0.3781 0.077 Uiso 1 1 calc R . .
C29 C 0.58620(14) 0.8271(3) 0.3481(2) 0.0757(15) Uani 1 1 d . . .
H29A H 0.5990 0.8645 0.3634 0.091 Uiso 1 1 calc R . .
C30 C 0.59965(12) 0.7890(3) 0.3179(2) 0.0707(14) Uani 1 1 d . . .
C31 C 0.57941(13) 0.7360(2) 0.2953(2) 0.0665(13) Uani 1 1 d . . .
H31A H 0.5877 0.7091 0.2736 0.080 Uiso 1 1 calc R . .
C32 C 0.54769(12) 0.7206(2) 0.30324(19) 0.0575(11) Uani 1 1 d . . .
H32A H 0.5345 0.6840 0.2867 0.069 Uiso 1 1 calc R . .
C33 C 0.63598(14) 0.8043(3) 0.3107(3) 0.0882(18) Uani 1 1 d . . .
C34 C 0.66710(17) 0.7737(5) 0.3578(4) 0.147(4) Uani 1 1 d . . .
H34A H 0.6640 0.7287 0.3543 0.220 Uiso 1 1 calc R . .
H34B H 0.6670 0.7870 0.3941 0.220 Uiso 1 1 calc R . .
H34C H 0.6908 0.7852 0.3561 0.220 Uiso 1 1 calc R . .
C35 C 0.6346(3) 0.7847(10) 0.2561(5) 0.358(14) Uani 1 1 d . . .
H35A H 0.6277 0.7409 0.2502 0.537 Uiso 1 1 calc R . .
H35B H 0.6590 0.7906 0.2549 0.537 Uiso 1 1 calc R . .
H35C H 0.6160 0.8094 0.2262 0.537 Uiso 1 1 calc R . .
C36 C 0.6434(3) 0.8731(5) 0.3162(8) 0.258(10) Uani 1 1 d . . .
H36A H 0.6668 0.8818 0.3123 0.388 Uiso 1 1 calc R . .
H36B H 0.6453 0.8871 0.3534 0.388 Uiso 1 1 calc R . .
H36C H 0.6230 0.8949 0.2866 0.388 Uiso 1 1 calc R . .
C37 C 0.55616(12) 0.5181(2) 0.3400(2) 0.0580(11) Uani 1 1 d . . .
C38 C 0.58342(16) 0.5616(3) 0.3558(3) 0.0555(16) Uiso 0.737(6) 1 d P . .
C38A C 0.5454(4) 0.5438(8) 0.2803(7) 0.052(4) Uiso 0.263(6) 1 d P . .
C39 C 0.60708(17) 0.5623(3) 0.3264(3) 0.0609(17) Uiso 0.737(6) 1 d P . .
C39A C 0.5700(5) 0.5517(8) 0.2549(8) 0.059(5) Uiso 0.263(6) 1 d P . .
C40 C 0.60423(14) 0.5248(3) 0.2838(2) 0.0742(15) Uani 1 1 d . . .
C41 C 0.5754(2) 0.4736(4) 0.2723(3) 0.077(2) Uiso 0.737(6) 1 d P . .
C41A C 0.6178(5) 0.5156(8) 0.3358(7) 0.055(5) Uiso 0.263(6) 1 d P . .
C42 C 0.5523(2) 0.4717(3) 0.3010(3) 0.074(2) Uiso 0.737(6) 1 d P . .
C42A C 0.5970(6) 0.5088(10) 0.3656(9) 0.075(6) Uiso 0.263(6) 1 d P . .
C43 C 0.62993(16) 0.5304(3) 0.2521(2) 0.096(2) Uani 1 1 d . . .
C44 C 0.6232(2) 0.5909(5) 0.2207(3) 0.154(4) Uani 1 1 d . . .
H44A H 0.6277 0.6251 0.2475 0.232 Uiso 1 1 calc R . .
H44B H 0.5974 0.5925 0.1928 0.232 Uiso 1 1 calc R . .
H44C H 0.6400 0.5943 0.2012 0.232 Uiso 1 1 calc R . .
C45 C 0.6231(2) 0.4785(4) 0.2085(3) 0.138(3) Uani 1 1 d . . .
H45A H 0.6399 0.4838 0.1891 0.207 Uiso 1 1 calc R . .
H45B H 0.5973 0.4802 0.1808 0.207 Uiso 1 1 calc R . .
H45C H 0.6279 0.4384 0.2278 0.207 Uiso 1 1 calc R . .
C46 C 0.67010(17) 0.5249(4) 0.2933(3) 0.111(2) Uani 1 1 d . . .
H46A H 0.6761 0.5583 0.3212 0.166 Uiso 1 1 calc R . .
H46B H 0.6863 0.5279 0.2726 0.166 Uiso 1 1 calc R . .
H46C H 0.6740 0.4849 0.3127 0.166 Uiso 1 1 calc R . .
C47 C 0.52605(12) 0.4029(2) 0.3880(2) 0.0622(12) Uani 1 1 d . . .
C48 C 0.56037(12) 0.3822(2) 0.4262(2) 0.0592(12) Uani 1 1 d . . .
H48A H 0.5774 0.4113 0.4506 0.071 Uiso 1 1 calc R . .
C49 C 0.57073(13) 0.3208(2) 0.4302(2) 0.0691(13) Uani 1 1 d . . .
H49A H 0.5945 0.3091 0.4574 0.083 Uiso 1 1 calc R . .
C50 C 0.54824(17) 0.2770(2) 0.3966(3) 0.093(2) Uani 1 1 d . . .
C51 C 0.5142(2) 0.2966(3) 0.3576(4) 0.156(4) Uani 1 1 d . . .
H51A H 0.4985 0.2671 0.3318 0.187 Uiso 1 1 calc R . .
C52 C 0.50143(19) 0.3579(3) 0.3537(4) 0.127(3) Uani 1 1 d . . .
H52A H 0.4769 0.3686 0.3286 0.152 Uiso 1 1 calc R . .
C53 C 0.5584(2) 0.2083(3) 0.4002(4) 0.131(3) Uani 1 1 d . . .
C54 C 0.6006(2) 0.1992(3) 0.4438(5) 0.161(4) Uani 1 1 d . . .
H54A H 0.6032 0.2109 0.4818 0.241 Uiso 1 1 calc R . .
H54B H 0.6168 0.2254 0.4324 0.241 Uiso 1 1 calc R . .
H54C H 0.6078 0.1558 0.4437 0.241 Uiso 1 1 calc R . .
C55 C 0.5446(5) 0.1794(5) 0.3417(6) 0.284(10) Uani 1 1 d . . .
H55A H 0.5184 0.1900 0.3206 0.427 Uiso 1 1 calc R . .
H55B H 0.5472 0.1343 0.3453 0.427 Uiso 1 1 calc R . .
H55C H 0.5594 0.1950 0.3215 0.427 Uiso 1 1 calc R . .
C56 C 0.5368(3) 0.1730(4) 0.4291(8) 0.245(9) Uani 1 1 d . . .
H56A H 0.5410 0.1926 0.4654 0.367 Uiso 1 1 calc R . .
H56B H 0.5455 0.1300 0.4356 0.367 Uiso 1 1 calc R . .
H56C H 0.5102 0.1738 0.4048 0.367 Uiso 1 1 calc R . .
C57 C 0.40496(13) 0.3851(2) 0.4460(2) 0.0584(11) Uani 1 1 d . . .
C58 C 0.40228(16) 0.3473(2) 0.4017(2) 0.0729(14) Uani 1 1 d . . .
H58A H 0.4033 0.3651 0.3687 0.088 Uiso 1 1 calc R . .
C59 C 0.39812(17) 0.2835(2) 0.4039(2) 0.0801(16) Uani 1 1 d . . .
H59A H 0.3967 0.2587 0.3727 0.096 Uiso 1 1 calc R . .
C60 C 0.39606(18) 0.2559(2) 0.4509(2) 0.0845(17) Uani 1 1 d . . .
C61 C 0.4001(2) 0.2935(3) 0.4963(2) 0.0951(19) Uani 1 1 d . . .
H61A H 0.4006 0.2754 0.5302 0.114 Uiso 1 1 calc R . .
C62 C 0.40327(17) 0.3573(2) 0.4933(2) 0.0801(15) Uani 1 1 d . . .
H62A H 0.4043 0.3822 0.5242 0.096 Uiso 1 1 calc R . .
C63 C 0.3932(3) 0.1859(3) 0.4554(3) 0.116(3) Uani 1 1 d . . .
C64 C 0.3767(3) 0.1548(3) 0.3966(4) 0.177(5) Uani 1 1 d . . .
H64A H 0.3510 0.1685 0.3761 0.266 Uiso 1 1 calc R . .
H64B H 0.3773 0.1098 0.4012 0.266 Uiso 1 1 calc R . .
H64C H 0.3915 0.1664 0.3751 0.266 Uiso 1 1 calc R . .
C65 C 0.4342(3) 0.1615(3) 0.4870(5) 0.164(4) Uani 1 1 d . . .
H65A H 0.4454 0.1808 0.5245 0.246 Uiso 1 1 calc R . .
H65B H 0.4487 0.1721 0.4650 0.246 Uiso 1 1 calc R . .
H65C H 0.4338 0.1165 0.4912 0.246 Uiso 1 1 calc R . .
C66 C 0.3701(3) 0.1676(3) 0.4883(4) 0.152(4) Uani 1 1 d . . .
H66A H 0.3444 0.1814 0.4677 0.227 Uiso 1 1 calc R . .
H66B H 0.3804 0.1871 0.5257 0.227 Uiso 1 1 calc R . .
H66C H 0.3706 0.1226 0.4926 0.227 Uiso 1 1 calc R . .
C67 C 0.35068(13) 0.4854(2) 0.4556(2) 0.0602(12) Uani 1 1 d . . .
C68 C 0.32382(13) 0.4431(2) 0.4227(2) 0.0681(13) Uani 1 1 d . . .
H68A H 0.3248 0.4274 0.3890 0.082 Uiso 1 1 calc R . .
C69 C 0.29584(14) 0.4239(3) 0.4385(2) 0.0758(15) Uani 1 1 d . . .
H69A H 0.2780 0.3952 0.4151 0.091 Uiso 1 1 calc R . .
C70 C 0.29263(14) 0.4444(3) 0.4862(2) 0.0738(14) Uani 1 1 d . A .
C71 C 0.31841(19) 0.4855(4) 0.5177(3) 0.118(3) Uani 1 1 d . . .
H71A H 0.3169 0.5011 0.5511 0.142 Uiso 1 1 calc R . .
C72 C 0.34654(17) 0.5057(3) 0.5038(3) 0.106(2) Uani 1 1 d . . .
H72A H 0.3639 0.5346 0.5279 0.127 Uiso 1 1 calc R . .
C73 C 0.26468(17) 0.4158(4) 0.5073(3) 0.104(2) Uani 1 1 d . . .
C74 C 0.2553(2) 0.4583(5) 0.5468(4) 0.150(4) Uani 1 1 d . A 1
H74A H 0.2422 0.4949 0.5258 0.225 Uiso 1 1 calc R A 1
H74B H 0.2782 0.4710 0.5782 0.225 Uiso 1 1 calc R A 1
H74C H 0.2393 0.4362 0.5617 0.225 Uiso 1 1 calc R A 1
C75 C 0.2843(4) 0.3582(6) 0.5400(7) 0.258(9) Uani 1 1 d . A 1
H75A H 0.2907 0.3308 0.5150 0.387 Uiso 1 1 calc R A 1
H75B H 0.2677 0.3364 0.5540 0.387 Uiso 1 1 calc R A 1
H75C H 0.3070 0.3704 0.5721 0.387 Uiso 1 1 calc R A 1
C76 C 0.2299(2) 0.3960(6) 0.4610(4) 0.197(6) Uani 1 1 d . A 1
H76A H 0.2356 0.3680 0.4358 0.296 Uiso 1 1 calc R A 1
H76B H 0.2167 0.4323 0.4397 0.296 Uiso 1 1 calc R A 1
H76C H 0.2142 0.3746 0.4769 0.296 Uiso 1 1 calc R A 1
C77 C 0.32038(13) 0.6501(2) 0.4130(3) 0.0764(15) Uani 1 1 d . . .
C78 C 0.29941(14) 0.6011(3) 0.3851(3) 0.0896(18) Uani 1 1 d . . .
H78A H 0.3086 0.5727 0.3657 0.107 Uiso 1 1 calc R . .
C79 C 0.26332(17) 0.5926(3) 0.3854(4) 0.122(3) Uani 1 1 d . . .
H79A H 0.2494 0.5568 0.3681 0.146 Uiso 1 1 calc R . .
C80 C 0.24848(19) 0.6340(4) 0.4094(5) 0.133(3) Uani 1 1 d . . .
C81 C 0.2692(2) 0.6822(4) 0.4358(5) 0.140(3) Uani 1 1 d . . .
H81A H 0.2585 0.7126 0.4514 0.168 Uiso 1 1 calc R . .
C82 C 0.30606(19) 0.6904(3) 0.4417(4) 0.115(3) Uani 1 1 d . . .
H82A H 0.3209 0.7227 0.4647 0.138 Uiso 1 1 calc R . .
C83 C 0.2074(3) 0.6260(5) 0.4002(8) 0.207(7) Uani 1 1 d . . .
C84 C 0.2045(5) 0.6352(9) 0.4533(12) 0.382(19) Uani 1 1 d . . .
H84A H 0.1784 0.6313 0.4480 0.573 Uiso 1 1 calc R . .
H84B H 0.2135 0.6766 0.4678 0.573 Uiso 1 1 calc R . .
H84C H 0.2194 0.6041 0.4805 0.573 Uiso 1 1 calc R . .
C85 C 0.1917(2) 0.5652(6) 0.3812(5) 0.194(5) Uani 1 1 d . . .
H85A H 0.1908 0.5575 0.3432 0.291 Uiso 1 1 calc R . .
H85B H 0.1665 0.5634 0.3802 0.291 Uiso 1 1 calc R . .
H85C H 0.2072 0.5337 0.4073 0.291 Uiso 1 1 calc R . .
C86 C 0.1882(4) 0.6837(10) 0.3718(13) 0.51(3) Uani 1 1 d . . .
H86A H 0.1867 0.6848 0.3330 0.761 Uiso 1 1 calc R . .
H86B H 0.2021 0.7197 0.3927 0.761 Uiso 1 1 calc R . .
H86C H 0.1630 0.6845 0.3711 0.761 Uiso 1 1 calc R . .
C87 C 0.34447(13) 0.7759(2) 0.3726(2) 0.0672(13) Uani 1 1 d . . .
C88 C 0.30800(15) 0.7706(3) 0.3322(3) 0.0929(19) Uani 1 1 d . . .
H88A H 0.2969 0.7309 0.3220 0.111 Uiso 1 1 calc R . .
C89 C 0.2878(2) 0.8235(4) 0.3068(3) 0.112(2) Uani 1 1 d . . .
H89A H 0.2629 0.8187 0.2800 0.135 Uiso 1 1 calc R . .
C90 C 0.3023(2) 0.8826(4) 0.3188(4) 0.114(3) Uani 1 1 d . . .
C91 C 0.3392(2) 0.8861(3) 0.3582(3) 0.099(2) Uani 1 1 d . . .
H91A H 0.3505 0.9256 0.3679 0.119 Uiso 1 1 calc R . .
C92 C 0.35973(15) 0.8343(2) 0.3838(3) 0.0803(16) Uani 1 1 d . . .
H92A H 0.3849 0.8391 0.4096 0.096 Uiso 1 1 calc R . .
C93 C 0.2809(3) 0.9410(4) 0.2911(5) 0.136(3) Uani 1 1 d . . .
C94 C 0.3048(4) 0.9815(8) 0.2697(10) 0.378(16) Uani 1 1 d . . .
H94A H 0.2907 1.0184 0.2510 0.568 Uiso 1 1 calc R . .
H94B H 0.3115 0.9580 0.2426 0.568 Uiso 1 1 calc R . .
H94C H 0.3275 0.9941 0.3017 0.568 Uiso 1 1 calc R . .
C95 C 0.2738(4) 0.9763(6) 0.3375(6) 0.268(9) Uani 1 1 d . . .
H95A H 0.2592 0.9503 0.3521 0.401 Uiso 1 1 calc R . .
H95B H 0.2600 1.0143 0.3216 0.401 Uiso 1 1 calc R . .
H95C H 0.2976 0.9867 0.3682 0.401 Uiso 1 1 calc R . .
C96 C 0.2429(3) 0.9273(5) 0.2451(5) 0.191(5) Uani 1 1 d . . .
H96A H 0.2295 0.8989 0.2598 0.287 Uiso 1 1 calc R . .
H96B H 0.2459 0.9084 0.2126 0.287 Uiso 1 1 calc R . .
H96C H 0.2288 0.9659 0.2332 0.287 Uiso 1 1 calc R . .
C97 C 0.5069(2) 0.6997(2) 0.5206(3) 0.119(3) Uani 1 1 d . . .
H97A H 0.5257 0.7010 0.5595 0.178 Uiso 1 1 calc R . .
H97B H 0.4845 0.7212 0.5187 0.178 Uiso 1 1 calc R . .
H97C H 0.5166 0.7201 0.4954 0.178 Uiso 1 1 calc R . .
C1S C -0.05421(17) 0.5072(3) 0.0306(3) 0.199(5) Uiso 1 1 d GD . .
C2S C -0.0900(2) 0.5245(3) -0.0054(2) 0.145(3) Uiso 1 1 d G . .
H2SA H -0.0946 0.5399 -0.0421 0.174 Uiso 1 1 calc R . .
C3S C -0.11898(15) 0.5191(3) 0.0124(3) 0.145(3) Uiso 1 1 d GD . .
C4S C -0.11218(19) 0.4965(4) 0.0661(3) 0.203(5) Uiso 1 1 d G . .
H4SA H -0.1320 0.4929 0.0782 0.243 Uiso 1 1 calc R . .
C5S C -0.0764(2) 0.4792(3) 0.1020(2) 0.201(5) Uiso 1 1 d G . .
H5SA H -0.0718 0.4638 0.1387 0.241 Uiso 1 1 calc R . .
C6S C -0.04741(16) 0.4845(3) 0.0843(3) 0.144(3) Uiso 1 1 d G . .
H6SA H -0.0230 0.4727 0.1089 0.173 Uiso 1 1 calc R . .
C7S C -0.0300(5) 0.5120(10) 0.0061(9) 0.168(8) Uiso 0.50 1 d PD . .
H7SA H -0.0428 0.5285 -0.0322 0.252 Uiso 0.50 1 calc PR . .
H7SB H -0.0198 0.4711 0.0043 0.252 Uiso 0.50 1 calc PR . .
H7SC H -0.0098 0.5400 0.0284 0.252 Uiso 0.50 1 calc PR . .
C7AS C -0.1567(4) 0.5262(10) -0.0180(9) 0.171(8) Uiso 0.50 1 d PD . .
H7AA H -0.1613 0.5424 -0.0557 0.257 Uiso 0.50 1 calc PR . .
H7AB H -0.1666 0.5551 0.0019 0.257 Uiso 0.50 1 calc PR . .
H7AC H -0.1690 0.4860 -0.0216 0.257 Uiso 0.50 1 calc PR . .
C8S C 0.2785(3) 0.2065(5) 0.2752(3) 0.211(5) Uiso 1 1 d GD . .
C9S C 0.2542(2) 0.1760(4) 0.2935(4) 0.195(5) Uiso 1 1 d GD . .
H9SA H 0.2397 0.1425 0.2722 0.235 Uiso 1 1 calc R . .
C10S C 0.2510(2) 0.1946(5) 0.3430(4) 0.251(7) Uiso 1 1 d G . .
H10A H 0.2344 0.1738 0.3555 0.301 Uiso 1 1 calc R . .
C11S C 0.2723(3) 0.2437(5) 0.3743(3) 0.237(6) Uiso 1 1 d G . .
H11A H 0.2701 0.2564 0.4081 0.285 Uiso 1 1 calc R . .
C12S C 0.2966(2) 0.2742(4) 0.3560(4) 0.203(5) Uiso 1 1 d G . .
H12A H 0.3111 0.3077 0.3773 0.244 Uiso 1 1 calc R . .
C13S C 0.2998(2) 0.2556(4) 0.3064(4) 0.258(7) Uiso 1 1 d GD . .
H13A H 0.3164 0.2764 0.2939 0.310 Uiso 1 1 calc R . .
C14S C 0.2783(10) 0.1906(15) 0.2190(11) 0.63(3) Uiso 1 1 d D . .
H14A H 0.2960 0.2172 0.2113 0.946 Uiso 1 1 calc R . .
H14B H 0.2533 0.1969 0.1897 0.946 Uiso 1 1 calc R . .
H14C H 0.2856 0.1472 0.2189 0.946 Uiso 1 1 calc R . .
C15S C -0.1307(2) -0.1629(4) 0.1704(4) 0.189(4) Uiso 1 1 d GD . .
C16S C -0.1520(3) -0.1788(4) 0.2005(3) 0.227(6) Uiso 1 1 d GD . .
H16A H -0.1403 -0.1939 0.2381 0.272 Uiso 1 1 calc R . .
C17S C -0.1904(3) -0.1725(4) 0.1754(5) 0.236(6) Uiso 1 1 d G . .
H17A H -0.2050 -0.1833 0.1959 0.283 Uiso 1 1 calc R . .
C18S C -0.2075(2) -0.1504(5) 0.1204(5) 0.258(7) Uiso 1 1 d G . .
H18B H -0.2338 -0.1461 0.1033 0.310 Uiso 1 1 calc R . .
C19S C -0.1862(3) -0.1346(4) 0.0904(3) 0.257(7) Uiso 1 1 d G . .
H19B H -0.1979 -0.1194 0.0527 0.308 Uiso 1 1 calc R . .
C20S C -0.1478(3) -0.1408(4) 0.1154(4) 0.190(4) Uiso 1 1 d GD . .
H20A H -0.1333 -0.1300 0.0949 0.228 Uiso 1 1 calc R . .
C21S C -0.0905(6) -0.1838(16) 0.1945(11) 0.56(2) Uiso 1 1 d D . .
H21B H -0.0836 -0.1989 0.2333 0.846 Uiso 1 1 calc R . .
H21C H -0.0744 -0.1489 0.1949 0.846 Uiso 1 1 calc R . .
H21D H -0.0873 -0.2172 0.1711 0.846 Uiso 1 1 calc R . .
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'
Mn Mn 0.3368 0.7283 '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'
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
_geom_angle_publ_flag
N2 Mn1 N4 156.78(15) . . ?
N2 Mn1 N3 88.58(14) . . ?
N4 Mn1 N3 80.59(14) . . ?
N2 Mn1 N1 92.76(15) . . ?
N4 Mn1 N1 89.10(14) . . ?
N3 Mn1 N1 155.90(16) . . ?
N2 Mn1 O1 100.92(14) . . ?
N4 Mn1 O1 101.83(14) . . ?
N3 Mn1 O1 106.45(14) . . ?
N1 Mn1 O1 96.92(14) . . ?
C97 O1 Mn1 122.9(3) . . ?
C97 O1 H1O 118.6 . . ?
Mn1 O1 H1O 118.6 . . ?
C4 N1 C1 108.0(3) . . ?
C4 N1 Mn1 124.4(3) . . ?
C1 N1 Mn1 126.3(3) . . ?
C8 N2 C5 107.1(3) . . ?
C8 N2 Mn1 128.8(3) . . ?
C5 N2 Mn1 124.0(3) . . ?
C9 N3 C12 111.5(3) . . ?
C9 N3 Mn1 130.0(3) . . ?
C12 N3 Mn1 118.2(3) . . ?
C16 N4 C13 110.4(3) . . ?
C16 N4 Mn1 129.7(3) . . ?
C13 N4 Mn1 118.7(3) . . ?
C1 N5 C16 121.9(3) . . ?
C5 N6 C4 123.4(4) . . ?
C9 N7 C8 121.2(3) . . ?
N5 C1 N1 125.9(4) . . ?
N5 C1 C2 125.3(4) . . ?
N1 C1 C2 108.6(3) . . ?
C3 C2 C1 107.5(4) . . ?
C3 C2 C17 128.8(4) . . ?
C1 C2 C17 123.6(4) . . ?
C2 C3 C4 106.3(3) . . ?
C2 C3 C27 130.2(4) . . ?
C4 C3 C27 123.3(4) . . ?
N6 C4 N1 125.8(4) . . ?
N6 C4 C3 124.6(4) . . ?
N1 C4 C3 109.6(3) . . ?
N6 C5 N2 126.3(4) . . ?
N6 C5 C6 125.3(4) . . ?
N2 C5 C6 108.4(4) . . ?
C7 C6 C5 107.4(4) . . ?
C7 C6 C37 129.9(4) . . ?
C5 C6 C37 122.3(4) . . ?
C6 C7 C8 107.5(4) . . ?
C6 C7 C47 127.0(4) . . ?
C8 C7 C47 125.4(4) . . ?
N7 C8 N2 125.2(4) . . ?
N7 C8 C7 125.3(4) . . ?
N2 C8 C7 109.5(4) . . ?
N7 C9 N3 124.6(4) . . ?
N7 C9 C10 127.6(4) . . ?
N3 C9 C10 107.6(4) . . ?
C11 C10 C9 106.9(4) . . ?
C11 C10 C57 127.8(4) . . ?
C9 C10 C57 125.2(4) . . ?
C10 C11 C12 106.7(4) . . ?
C10 C11 C67 123.1(4) . . ?
C12 C11 C67 130.2(4) . . ?
N3 C12 C13 112.1(4) . . ?
N3 C12 C11 107.0(4) . . ?
C13 C12 C11 140.7(4) . . ?
N4 C13 C14 106.4(4) . . ?
N4 C13 C12 110.3(4) . . ?
C14 C13 C12 142.7(4) . . ?
C15 C14 C13 107.9(4) . . ?
C15 C14 C77 124.8(4) . . ?
C13 C14 C77 127.2(4) . . ?
C14 C15 C16 107.1(4) . . ?
C14 C15 C87 129.1(4) . . ?
C16 C15 C87 123.3(4) . . ?
N5 C16 N4 124.1(3) . . ?
N5 C16 C15 127.4(4) . . ?
N4 C16 C15 108.1(4) . . ?
C22 C17 C18 118.1(4) . . ?
C22 C17 C2 121.1(4) . . ?
C18 C17 C2 120.7(4) . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 C18 121.8(5) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C21 C20 C19 117.5(5) . . ?
C21 C20 C23 123.2(5) . . ?
C19 C20 C23 119.3(5) . . ?
C20 C21 C22 122.0(5) . . ?
C20 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C17 C22 C21 120.2(4) . . ?
C17 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C24 C23 C25 110.6(16) . . ?
C24 C23 C26 111.7(14) . . ?
C25 C23 C26 104.0(12) . . ?
C24 C23 C20 110.8(7) . . ?
C25 C23 C20 106.6(6) . . ?
C26 C23 C20 112.9(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 117.1(4) . . ?
C32 C27 C3 121.9(4) . . ?
C28 C27 C3 120.8(4) . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C30 122.1(5) . . ?
C28 C29 H29A 119.0 . . ?
C30 C29 H29A 119.0 . . ?
C29 C30 C31 116.6(4) . . ?
C29 C30 C33 121.4(5) . . ?
C31 C30 C33 122.0(5) . . ?
C32 C31 C30 122.6(5) . . ?
C32 C31 H31A 118.7 . . ?
C30 C31 H31A 118.7 . . ?
C31 C32 C27 120.4(4) . . ?
C31 C32 H32A 119.8 . . ?
C27 C32 H32A 119.8 . . ?
C35 C33 C34 111.3(10) . . ?
C35 C33 C36 108.0(11) . . ?
C34 C33 C36 107.2(8) . . ?
C35 C33 C30 112.0(5) . . ?
C34 C33 C30 107.6(5) . . ?
C36 C33 C30 110.6(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 124.2(5) . . ?
C38 C37 C42A 51.6(8) . . ?
C42 C37 C42A 90.5(9) . . ?
C38 C37 C6 118.4(4) . . ?
C42 C37 C6 117.3(5) . . ?
C42A C37 C6 127.8(9) . . ?
C38 C37 C38A 85.3(7) . . ?
C42 C37 C38A 68.1(7) . . ?
C42A C37 C38A 108.2(11) . . ?
C6 C37 C38A 122.7(7) . . ?
C42A C38 C37 69.3(10) . . ?
C42A C38 C39 78.5(10) . . ?
C37 C38 C39 117.1(5) . . ?
C42A C38 C41A 44.2(11) . . ?
C37 C38 C41A 96.6(6) . . ?
C39 C38 C41A 34.3(6) . . ?
C42A C38 C38A 96.6(12) . . ?
C37 C38 C38A 51.0(6) . . ?
C39 C38 C38A 82.8(6) . . ?
C41A C38 C38A 88.3(7) . . ?
C39A C38A C37 124.0(13) . . ?
C39A C38A C42 102.4(12) . . ?
C37 C38A C42 51.9(6) . . ?
C39A C38A C38 92.7(11) . . ?
C37 C38A C38 43.7(5) . . ?
C42 C38A C38 84.4(8) . . ?
C39A C38A C41 59.1(10) . . ?
C37 C38A C41 83.7(8) . . ?
C42 C38A C41 43.5(5) . . ?
C38 C38A C41 90.3(7) . . ?
C41A C39 C40 60.9(10) . . ?
C41A C39 C38 98.5(10) . . ?
C40 C39 C38 125.2(6) . . ?
C41A C39 C42A 52.3(11) . . ?
C40 C39 C42A 96.5(9) . . ?
C38 C39 C42A 46.2(7) . . ?
C41A C39 C39A 100.7(12) . . ?
C40 C39 C39A 47.9(6) . . ?
C38 C39 C39A 96.3(7) . . ?
C42A C39 C39A 103.4(10) . . ?
C40 C39A C38A 114.1(14) . . ?
C40 C39A C41 57.3(7) . . ?
C38A C39A C41 78.1(11) . . ?
C40 C39A C39 46.0(6) . . ?
C38A C39A C39 87.9(11) . . ?
C41 C39A C39 84.2(8) . . ?
C41A C40 C39 49.6(8) . . ?
C41A C40 C39A 123.7(11) . . ?
C39 C40 C39A 86.1(8) . . ?
C41A C40 C41 93.3(9) . . ?
C39 C40 C41 114.4(5) . . ?
C39A C40 C41 73.4(8) . . ?
C41A C40 C43 119.8(9) . . ?
C39 C40 C43 122.3(6) . . ?
C39A C40 C43 112.6(8) . . ?
C41 C40 C43 123.2(5) . . ?
C42 C41 C40 120.7(6) . . ?
C42 C41 C39A 97.4(8) . . ?
C40 C41 C39A 49.4(6) . . ?
C42 C41 C38A 54.7(6) . . ?
C40 C41 C38A 81.3(6) . . ?
C39A C41 C38A 42.9(7) . . ?
C42 C41 C41A 94.6(7) . . ?
C40 C41 C41A 37.9(6) . . ?
C39A C41 C41A 75.4(8) . . ?
C38A C41 C41A 84.4(7) . . ?
C39 C41A C40 69.5(11) . . ?
C39 C41A C42A 87.7(15) . . ?
C40 C41A C42A 122.8(16) . . ?
C39 C41A C38 47.2(8) . . ?
C40 C41A C38 99.4(11) . . ?
C42A C41A C38 40.5(10) . . ?
C39 C41A C41 96.8(12) . . ?
C40 C41A C41 48.8(7) . . ?
C42A C41A C41 85.5(12) . . ?
C38 C41A C41 90.7(7) . . ?
C41 C42 C37 117.7(6) . . ?
C41 C42 C38A 81.8(7) . . ?
C37 C42 C38A 60.1(7) . . ?
C41 C42 C42A 83.9(7) . . ?
C37 C42 C42A 46.6(7) . . ?
C38A C42 C42A 82.4(9) . . ?
C38 C42A C41A 95.4(16) . . ?
C38 C42A C37 59.1(9) . . ?
C41A C42A C37 122.1(17) . . ?
C38 C42A C39 55.3(9) . . ?
C41A C42A C39 40.1(9) . . ?
C37 C42A C39 96.4(12) . . ?
C38 C42A C42 92.2(12) . . ?
C41A C42A C42 95.6(14) . . ?
C37 C42A C42 42.9(6) . . ?
C39 C42A C42 96.5(10) . . ?
C44 C43 C46 110.8(7) . . ?
C44 C43 C45 107.4(6) . . ?
C46 C43 C45 106.5(5) . . ?
C44 C43 C40 110.1(5) . . ?
C46 C43 C40 110.0(5) . . ?
C45 C43 C40 112.0(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 116.8(5) . . ?
C48 C47 C7 121.0(4) . . ?
C52 C47 C7 122.1(5) . . ?
C49 C48 C47 122.5(4) . . ?
C49 C48 H48A 118.8 . . ?
C47 C48 H48A 118.8 . . ?
C50 C49 C48 122.1(5) . . ?
C50 C49 H49A 118.9 . . ?
C48 C49 H49A 118.9 . . ?
C49 C50 C51 116.5(5) . . ?
C49 C50 C53 123.8(6) . . ?
C51 C50 C53 119.7(6) . . ?
C50 C51 C52 123.8(6) . . ?
C50 C51 H51A 118.1 . . ?
C52 C51 H51A 118.1 . . ?
C51 C52 C47 118.1(6) . . ?
C51 C52 H52A 120.9 . . ?
C47 C52 H52A 120.9 . . ?
C55 C53 C50 111.1(8) . . ?
C55 C53 C56 103.3(10) . . ?
C50 C53 C56 109.3(6) . . ?
C55 C53 C54 120.3(9) . . ?
C50 C53 C54 109.5(6) . . ?
C56 C53 C54 102.5(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 117.2(4) . . ?
C58 C57 C10 121.4(4) . . ?
C62 C57 C10 121.4(4) . . ?
C57 C58 C59 121.9(5) . . ?
C57 C58 H58A 119.1 . . ?
C59 C58 H58A 119.1 . . ?
C60 C59 C58 120.9(5) . . ?
C60 C59 H59A 119.6 . . ?
C58 C59 H59A 119.6 . . ?
C59 C60 C61 117.5(5) . . ?
C59 C60 C63 121.9(5) . . ?
C61 C60 C63 120.3(5) . . ?
C60 C61 C62 121.3(5) . . ?
C60 C61 H61A 119.4 . . ?
C62 C61 H61A 119.4 . . ?
C57 C62 C61 121.1(5) . . ?
C57 C62 H62A 119.4 . . ?
C61 C62 H62A 119.4 . . ?
C66 C63 C60 112.4(7) . . ?
C66 C63 C64 109.0(7) . . ?
C60 C63 C64 111.8(6) . . ?
C66 C63 C65 109.7(7) . . ?
C60 C63 C65 106.2(6) . . ?
C64 C63 C65 107.6(8) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 114.8(4) . . ?
C72 C67 C11 122.8(4) . . ?
C68 C67 C11 121.7(4) . . ?
C69 C68 C67 121.0(5) . . ?
C69 C68 H68A 119.5 . . ?
C67 C68 H68A 119.5 . . ?
C70 C69 C68 122.8(5) . . ?
C70 C69 H69A 118.6 . . ?
C68 C69 H69A 118.6 . . ?
C71 C70 C69 116.1(5) . . ?
C71 C70 C73 121.6(5) . . ?
C69 C70 C73 121.8(5) . . ?
C70 C71 C72 123.2(5) . . ?
C70 C71 H71A 118.4 . . ?
C72 C71 H71A 118.4 . . ?
C71 C72 C67 122.1(5) . . ?
C71 C72 H72A 119.0 . . ?
C67 C72 H72A 119.0 . . ?
C76 C73 C74 108.8(7) . . ?
C76 C73 C75 108.1(10) . . ?
C74 C73 C75 109.1(8) . . ?
C76 C73 C70 113.1(6) . . ?
C74 C73 C70 113.1(6) . . ?
C75 C73 C70 104.5(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 118.7(5) . . ?
C78 C77 C14 122.5(5) . . ?
C82 C77 C14 118.8(5) . . ?
C77 C78 C79 119.2(6) . . ?
C77 C78 H78A 120.4 . . ?
C79 C78 H78A 120.4 . . ?
C80 C79 C78 121.9(7) . . ?
C80 C79 H79A 119.0 . . ?
C78 C79 H79A 119.0 . . ?
C81 C80 C79 117.9(6) . . ?
C81 C80 C83 123.6(9) . . ?
C79 C80 C83 118.2(9) . . ?
C80 C81 C82 123.2(7) . . ?
C80 C81 H81A 118.4 . . ?
C82 C81 H81A 118.4 . . ?
C77 C82 C81 118.6(7) . . ?
C77 C82 H82A 120.7 . . ?
C81 C82 H82A 120.7 . . ?
C84 C83 C85 105.3(11) . . ?
C84 C83 C86 97.7(16) . . ?
C85 C83 C86 121.9(17) . . ?
C84 C83 C80 108.5(14) . . ?
C85 C83 C80 115.5(9) . . ?
C86 C83 C80 106.0(8) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 C87 C88 117.5(5) . . ?
C92 C87 C15 120.7(4) . . ?
C88 C87 C15 121.3(5) . . ?
C89 C88 C87 120.1(6) . . ?
C89 C88 H88A 120.0 . . ?
C87 C88 H88A 120.0 . . ?
C90 C89 C88 123.1(7) . . ?
C90 C89 H89A 118.5 . . ?
C88 C89 H89A 118.5 . . ?
C89 C90 C91 115.4(6) . . ?
C89 C90 C93 124.0(8) . . ?
C91 C90 C93 120.6(8) . . ?
C92 C91 C90 122.5(6) . . ?
C92 C91 H91A 118.7 . . ?
C90 C91 H91A 118.7 . . ?
C87 C92 C91 121.4(6) . . ?
C87 C92 H92A 119.3 . . ?
C91 C92 H92A 119.3 . . ?
C96 C93 C90 112.8(9) . . ?
C96 C93 C95 106.1(8) . . ?
C90 C93 C95 106.5(8) . . ?
C96 C93 C94 112.4(12) . . ?
C90 C93 C94 109.8(7) . . ?
C95 C93 C94 108.9(13) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O1 C97 H97A 109.5 . . ?
O1 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O1 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C7S C1S C2S 112.5(11) . . ?
C7S C1S C6S 127.4(11) . . ?
C2S C1S C6S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C7AS C3S C2S 129.7(11) . . ?
C7AS C3S C4S 109.8(11) . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C3S C7AS H7AA 109.5 . . ?
C3S C7AS H7AB 109.4 . . ?
H7AA C7AS H7AB 109.5 . . ?
C3S C7AS H7AC 109.5 . . ?
H7AA C7AS H7AC 109.5 . . ?
H7AB C7AS H7AC 109.5 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 119.0(8) . . ?
C13S C8S C14S 120.6(8) . . ?
C8S C9S C10S 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10A 120.0 . . ?
C9S C10S H10A 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11A 120.0 . . ?
C12S C11S H11A 120.0 . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S H12A 120.0 . . ?
C13S C12S H12A 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C12S C13S H13A 120.0 . . ?
C8S C13S H13A 120.0 . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C16S C15S C20S 120.0 . . ?
C16S C15S C21S 117.3(7) . . ?
C20S C15S C21S 121.4(8) . . ?
C15S C16S C17S 120.0 . . ?
C15S C16S H16A 120.0 . . ?
C17S C16S H16A 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C16S C17S H17A 120.0 . . ?
C18S C17S H17A 120.0 . . ?
C19S C18S C17S 120.0 . . ?
C19S C18S H18B 120.0 . . ?
C17S C18S H18B 120.0 . . ?
C18S C19S C20S 120.0 . . ?
C18S C19S H19B 120.0 . . ?
C20S C19S H19B 120.0 . . ?
C19S C20S C15S 120.0 . . ?
C19S C20S H20A 120.0 . . ?
C15S C20S H20A 120.0 . . ?
C15S C21S H21B 109.5 . . ?
C15S C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
C15S C21S H21D 109.5 . . ?
H21B C21S H21D 109.5 . . ?
H21C C21S H21D 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N2 1.876(3) . ?
Mn1 N4 1.884(3) . ?
Mn1 N3 1.885(3) . ?
Mn1 N1 1.892(4) . ?
Mn1 O1 2.107(3) . ?
O1 C97 1.410(6) . ?
O1 H1O 0.9500 . ?
N1 C4 1.371(5) . ?
N1 C1 1.383(5) . ?
N2 C8 1.371(5) . ?
N2 C5 1.402(5) . ?
N3 C9 1.357(5) . ?
N3 C12 1.365(5) . ?
N4 C16 1.367(5) . ?
N4 C13 1.381(5) . ?
N5 C1 1.338(5) . ?
N5 C16 1.348(5) . ?
N6 C5 1.328(5) . ?
N6 C4 1.339(5) . ?
N7 C9 1.348(5) . ?
N7 C8 1.357(5) . ?
C1 C2 1.440(6) . ?
C2 C3 1.391(6) . ?
C2 C17 1.477(6) . ?
C3 C4 1.443(6) . ?
C3 C27 1.473(6) . ?
C5 C6 1.448(6) . ?
C6 C7 1.363(6) . ?
C6 C37 1.487(6) . ?
C7 C8 1.444(6) . ?
C7 C47 1.474(6) . ?
C9 C10 1.438(6) . ?
C10 C11 1.414(6) . ?
C10 C57 1.476(6) . ?
C11 C12 1.447(6) . ?
C11 C67 1.461(6) . ?
C12 C13 1.445(6) . ?
C13 C14 1.436(6) . ?
C14 C15 1.398(6) . ?
C14 C77 1.489(6) . ?
C15 C16 1.420(6) . ?
C15 C87 1.486(6) . ?
C17 C22 1.389(6) . ?
C17 C18 1.393(6) . ?
C18 C19 1.387(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.386(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.365(7) . ?
C20 C23 1.558(7) . ?
C21 C22 1.398(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.422(14) . ?
C23 C25 1.433(15) . ?
C23 C26 1.475(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.389(6) . ?
C27 C28 1.400(6) . ?
C28 C29 1.370(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.378(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.383(7) . ?
C30 C33 1.545(7) . ?
C31 C32 1.380(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C35 1.450(11) . ?
C33 C34 1.490(9) . ?
C33 C36 1.513(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.359(7) . ?
C37 C42 1.387(8) . ?
C37 C42A 1.48(2) . ?
C37 C38A 1.528(17) . ?
C38 C42A 1.24(2) . ?
C38 C39 1.413(8) . ?
C38 C41A 1.905(18) . ?
C38 C38A 1.960(17) . ?
C38A C39A 1.38(2) . ?
C38A C42 1.636(18) . ?
C38A C41 1.984(18) . ?
C39 C41A 1.085(17) . ?
C39 C40 1.335(8) . ?
C39 C42A 1.68(2) . ?
C39 C39A 1.851(19) . ?
C39A C40 1.378(18) . ?
C39A C41 1.739(19) . ?
C40 C41A 1.246(18) . ?
C40 C41 1.527(9) . ?
C40 C43 1.536(8) . ?
C41 C42 1.380(10) . ?
C41 C41A 2.026(19) . ?
C41A C42A 1.33(3) . ?
C42 C42A 2.04(2) . ?
C43 C44 1.506(10) . ?
C43 C46 1.513(8) . ?
C43 C45 1.534(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.387(6) . ?
C47 C52 1.408(7) . ?
C48 C49 1.380(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.348(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.379(9) . ?
C50 C53 1.530(8) . ?
C51 C52 1.406(9) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C55 1.519(15) . ?
C53 C56 1.538(14) . ?
C53 C54 1.600(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.374(7) . ?
C57 C62 1.385(7) . ?
C58 C59 1.392(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.381(8) . ?
C59 H59A 0.9500 . ?
C60 C61 1.382(8) . ?
C60 C63 1.525(8) . ?
C61 C62 1.391(7) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C66 1.519(11) . ?
C63 C64 1.544(10) . ?
C63 C65 1.576(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.388(7) . ?
C67 C68 1.397(6) . ?
C68 C69 1.379(6) . ?
C68 H68A 0.9500 . ?
C69 C70 1.360(7) . ?
C69 H69A 0.9500 . ?
C70 C71 1.347(8) . ?
C70 C73 1.536(7) . ?
C71 C72 1.361(8) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C76 1.474(10) . ?
C73 C74 1.522(11) . ?
C73 C75 1.528(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.359(7) . ?
C77 C82 1.399(8) . ?
C78 C79 1.431(8) . ?
C78 H78A 0.9500 . ?
C79 C80 1.346(11) . ?
C79 H79A 0.9500 . ?
C80 C81 1.331(11) . ?
C80 C83 1.541(10) . ?
C81 C82 1.404(9) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
C83 C84 1.43(3) . ?
C83 C85 1.452(16) . ?
C83 C86 1.490(16) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C92 1.377(7) . ?
C87 C88 1.399(7) . ?
C88 C89 1.398(9) . ?
C88 H88A 0.9500 . ?
C89 C90 1.382(10) . ?
C89 H89A 0.9500 . ?
C90 C91 1.399(10) . ?
C90 C93 1.528(10) . ?
C91 C92 1.385(8) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
C93 C96 1.519(13) . ?
C93 C95 1.535(14) . ?
C93 C94 1.537(15) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C1S C7S 1.337(14) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C7AS 1.379(14) . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7AS H7AA 0.9800 . ?
C7AS H7AB 0.9800 . ?
C7AS H7AC 0.9800 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.487(19) . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10A 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11A 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12A 0.9500 . ?
C13S H13A 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C15S C16S 1.3900 . ?
C15S C20S 1.3900 . ?
C15S C21S 1.517(18) . ?
C16S C17S 1.3900 . ?
C16S H16A 0.9500 . ?
C17S C18S 1.3900 . ?
C17S H17A 0.9500 . ?
C18S C19S 1.3900 . ?
C18S H18B 0.9500 . ?
C19S C20S 1.3900 . ?
C19S H19B 0.9500 . ?
C20S H20A 0.9500 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C21S H21D 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O N7 0.95 1.82 2.764(5) 176.2 5_666
