#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/86/7058644.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_7058644
loop_
_publ_author_name
'Maruyama, Tatsuya'
'Namekata, Akimi'
'Sakiyama, Hiroshi'
'Kikukawa, Yuji'
'Hayashi, Yoshihito'
_publ_section_title
;
 Redox active mixed-valence hexamanganese double-cubane complexes
 supported by tetravanadates
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17703
_journal_page_last               17710
_journal_paper_doi               10.1039/C9NJ02437A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C70 H154 Mn6 N14 O52 V8'
_chemical_formula_weight         2761.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-03-11 deposited with the CCDC.    2019-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1262(4)
_cell_length_b                   16.2033(4)
_cell_length_c                   24.7209(6)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.61
_cell_measurement_theta_min      4.03
_cell_volume                     5967.5(3)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_molecular_graphics    'ShelXLE (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49265
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.621
_diffrn_reflns_theta_min         4.031
_diffrn_source                   'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    10.732
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       Block
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.186
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         11715
_refine_ls_number_restraints     1442
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1352P)²+20.2083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9375
_reflns_number_total             11715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj02437a2.cif
_cod_data_source_block           1(PhCO2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7058644
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2016/4
_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   0.900
_shelx_estimated_absorpt_t_max   0.900
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
MN1 Mn 0.54067(5) 0.34821(5) 0.52340(3) 0.0266(2) Uani 1 1 d . . . . .
MN2 Mn 0.34819(5) 0.52096(5) 0.42763(3) 0.02408(19) Uani 1 1 d . . . . .
MN3 Mn 0.44824(5) 0.50200(4) 0.54480(3) 0.0240(2) Uani 1 1 d . . . . .
V1 V 0.53020(6) 0.32078(5) 0.39360(4) 0.0280(2) Uani 1 1 d . . . . .
V2 V 0.31923(6) 0.36256(5) 0.33971(4) 0.0305(2) Uani 1 1 d . . . . .
V3 V 0.20674(6) 0.36664(6) 0.43863(4) 0.0328(2) Uani 1 1 d . . . . .
V4 V 0.34526(6) 0.33005(6) 0.55578(4) 0.0345(2) Uani 1 1 d . . . . .
O1 O 0.6400(3) 0.2736(2) 0.57003(19) 0.0430(10) Uani 1 1 d . . . . .
O2 O 0.7277(3) 0.3742(2) 0.61249(17) 0.0371(9) Uani 1 1 d . . . . .
O3 O 0.4591(2) 0.5713(2) 0.41929(14) 0.0261(7) Uani 1 1 d . . . . .
O4 O 0.3714(2) 0.5762(2) 0.49691(14) 0.0257(7) Uani 1 1 d . . . . .
O5 O 0.4521(2) 0.4375(2) 0.48024(14) 0.0267(7) Uani 1 1 d . . . . .
O6 O 0.5398(2) 0.2825(2) 0.45873(16) 0.0312(8) Uani 1 1 d . . . . .
O7 O 0.5530(2) 0.4249(2) 0.39506(15) 0.0295(8) Uani 1 1 d . . . . .
O8 O 0.6014(3) 0.2732(2) 0.36218(17) 0.0367(9) Uani 1 1 d . . . . .
O9 O 0.4186(3) 0.3025(2) 0.35427(16) 0.0341(8) Uani 1 1 d . . . . .
O10 O 0.3383(2) 0.4627(2) 0.35818(15) 0.0296(8) Uani 1 1 d . . . . .
O11 O 0.2788(3) 0.3584(3) 0.27520(18) 0.0470(11) Uani 1 1 d . . . . .
O12 O 0.2373(3) 0.3225(2) 0.37739(19) 0.0415(10) Uani 1 1 d . . . . .
O13 O 0.2409(2) 0.4669(2) 0.44259(16) 0.0324(8) Uani 1 1 d . . . . .
O14 O 0.0987(3) 0.3629(3) 0.4339(2) 0.0444(10) Uani 1 1 d . . . . .
O15 O 0.2574(3) 0.3098(2) 0.49663(19) 0.0411(10) Uani 1 1 d . . . . .
O16 O 0.3566(3) 0.4350(3) 0.56671(18) 0.0426(10) Uani 1 1 d . . . . .
O17 O 0.4451(2) 0.2879(2) 0.54608(16) 0.0327(8) Uani 1 1 d . . . . .
O18 O 0.3145(3) 0.2882(4) 0.6085(2) 0.0643(15) Uani 1 1 d . . . . .
C1 C 0.7068(4) 0.2994(4) 0.6036(3) 0.0402(13) Uani 1 1 d . . . . .
C2 C 0.7734(19) 0.2376(14) 0.6374(16) 0.038(4) Uani 0.511(4) 1 d D U P A 1
C3 C 0.7662(12) 0.1531(15) 0.6267(11) 0.047(4) Uani 0.511(4) 1 d D U P A 1
H3 H 0.725167 0.133878 0.595745 0.057 Uiso 0.511(4) 1 calc R U P A 1
C4 C 0.8182(11) 0.0967(12) 0.6605(10) 0.052(4) Uani 0.511(4) 1 d D U P A 1
H4 H 0.810124 0.039274 0.653418 0.063 Uiso 0.511(4) 1 calc R U P A 1
C5 C 0.8782(13) 0.1216(12) 0.7020(9) 0.050(4) Uani 0.511(4) 1 d D U P A 1
H5 H 0.913333 0.082126 0.724726 0.061 Uiso 0.511(4) 1 calc R U P A 1
C6 C 0.8909(18) 0.2062(13) 0.7131(12) 0.054(4) Uani 0.511(4) 1 d D U P A 1
H6 H 0.934661 0.224424 0.743042 0.064 Uiso 0.511(4) 1 calc R U P A 1
C7 C 0.838(2) 0.2628(13) 0.6795(16) 0.044(4) Uani 0.511(4) 1 d D U P A 1
H7 H 0.847884 0.320179 0.685978 0.052 Uiso 0.511(4) 1 calc R U P A 1
C2B C 0.757(2) 0.2322(16) 0.6348(18) 0.046(5) Uani 0.489(4) 1 d D U P A 2
C3B C 0.7373(15) 0.1497(15) 0.6211(12) 0.052(4) Uani 0.489(4) 1 d D U P A 2
H3B H 0.690116 0.136507 0.591711 0.063 Uiso 0.489(4) 1 calc R U P A 2
C4B C 0.7867(15) 0.0872(13) 0.6502(10) 0.059(4) Uani 0.489(4) 1 d D U P A 2
H4B H 0.772487 0.031339 0.640790 0.071 Uiso 0.489(4) 1 calc R U P A 2
C5B C 0.8528(15) 0.1036(13) 0.6905(11) 0.056(5) Uani 0.489(4) 1 d D U P A 2
H5B H 0.886514 0.059567 0.709209 0.067 Uiso 0.489(4) 1 calc R U P A 2
C6B C 0.8743(19) 0.1845(14) 0.7063(13) 0.052(4) Uani 0.489(4) 1 d D U P A 2
H6B H 0.921917 0.196069 0.735768 0.063 Uiso 0.489(4) 1 calc R U P A 2
C7B C 0.824(2) 0.2483(14) 0.6778(17) 0.047(5) Uani 0.489(4) 1 d D U P A 2
H7B H 0.837488 0.303912 0.688522 0.056 Uiso 0.489(4) 1 calc R U P A 2
N1 N 0.4679(11) 0.6228(10) 0.2612(7) 0.0392(16) Uani 0.511(4) 1 d D U P A 1
C8 C 0.4450(12) 0.6843(11) 0.3031(7) 0.041(3) Uani 0.511(4) 1 d D U P A 1
H8A H 0.499647 0.695292 0.330452 0.049 Uiso 0.511(4) 1 calc R U P A 1
H8B H 0.399895 0.659235 0.322678 0.049 Uiso 0.511(4) 1 calc R U P A 1
C9 C 0.4084(12) 0.7661(11) 0.2782(10) 0.048(4) Uani 0.511(4) 1 d D U P A 1
H9A H 0.395168 0.802562 0.307450 0.072 Uiso 0.511(4) 1 calc R U P A 1
H9B H 0.453174 0.792259 0.259527 0.072 Uiso 0.511(4) 1 calc R U P A 1
H9C H 0.353295 0.756156 0.251743 0.072 Uiso 0.511(4) 1 calc R U P A 1
C10 C 0.3871(14) 0.6047(17) 0.2168(8) 0.040(2) Uani 0.511(4) 1 d D U P A 1
H10A H 0.372999 0.654885 0.194061 0.048 Uiso 0.511(4) 1 calc R U P A 1
H10B H 0.403520 0.560638 0.192651 0.048 Uiso 0.511(4) 1 calc R U P A 1
C11 C 0.3034(14) 0.578(2) 0.2382(11) 0.042(4) Uani 0.511(4) 1 d D U P A 1
H11A H 0.254853 0.568026 0.207255 0.063 Uiso 0.511(4) 1 calc R U P A 1
H11B H 0.315987 0.527801 0.259972 0.063 Uiso 0.511(4) 1 calc R U P A 1
H11C H 0.285411 0.622215 0.261384 0.063 Uiso 0.511(4) 1 calc R U P A 1
C12 C 0.500(2) 0.5459(11) 0.2946(10) 0.042(2) Uani 0.511(4) 1 d D U P A 1
H12A H 0.561311 0.556307 0.315237 0.050 Uiso 0.511(4) 1 calc R U P A 1
H12B H 0.460260 0.535991 0.321707 0.050 Uiso 0.511(4) 1 calc R U P A 1
C13 C 0.502(2) 0.4687(13) 0.2601(15) 0.046(5) Uani 0.511(4) 1 d D U P A 1
H13A H 0.523594 0.422001 0.284105 0.068 Uiso 0.511(4) 1 calc R U P A 1
H13B H 0.441804 0.456898 0.240257 0.068 Uiso 0.511(4) 1 calc R U P A 1
H13C H 0.542976 0.477238 0.233779 0.068 Uiso 0.511(4) 1 calc R U P A 1
C14 C 0.5402(12) 0.6570(13) 0.2309(7) 0.043(3) Uani 0.511(4) 1 d D U P A 1
H14A H 0.551023 0.616103 0.203051 0.051 Uiso 0.511(4) 1 calc R U P A 1
H14B H 0.516532 0.707645 0.211070 0.051 Uiso 0.511(4) 1 calc R U P A 1
C15 C 0.6295(13) 0.6777(13) 0.2666(9) 0.054(4) Uani 0.511(4) 1 d D U P A 1
H15A H 0.670891 0.699018 0.243582 0.082 Uiso 0.511(4) 1 calc R U P A 1
H15B H 0.620301 0.719571 0.293719 0.082 Uiso 0.511(4) 1 calc R U P A 1
H15C H 0.654884 0.627784 0.285679 0.082 Uiso 0.511(4) 1 calc R U P A 1
N1B N 0.4738(12) 0.6201(10) 0.2605(7) 0.0391(17) Uani 0.489(4) 1 d D U P A 2
C8B C 0.4700(13) 0.6854(12) 0.3042(7) 0.042(3) Uani 0.489(4) 1 d D U P A 2
H8B1 H 0.529301 0.688503 0.328372 0.051 Uiso 0.489(4) 1 calc R U P A 2
H8B2 H 0.425526 0.668229 0.327039 0.051 Uiso 0.489(4) 1 calc R U P A 2
C9B C 0.4449(15) 0.7711(12) 0.2810(10) 0.055(4) Uani 0.489(4) 1 d D U P A 2
H9B1 H 0.443721 0.809886 0.311267 0.082 Uiso 0.489(4) 1 calc R U P A 2
H9B2 H 0.489385 0.789350 0.259074 0.082 Uiso 0.489(4) 1 calc R U P A 2
H9B3 H 0.385489 0.769053 0.257740 0.082 Uiso 0.489(4) 1 calc R U P A 2
C10B C 0.3845(14) 0.6123(18) 0.2214(8) 0.041(3) Uani 0.489(4) 1 d D U P A 2
H10C H 0.371534 0.665323 0.201706 0.049 Uiso 0.489(4) 1 calc R U P A 2
H10D H 0.390547 0.569503 0.193737 0.049 Uiso 0.489(4) 1 calc R U P A 2
C11B C 0.3055(15) 0.590(2) 0.2488(12) 0.044(5) Uani 0.489(4) 1 d D U P A 2
H11D H 0.250988 0.586625 0.220949 0.066 Uiso 0.489(4) 1 calc R U P A 2
H11E H 0.316646 0.537205 0.267600 0.066 Uiso 0.489(4) 1 calc R U P A 2
H11F H 0.297598 0.633200 0.275583 0.066 Uiso 0.489(4) 1 calc R U P A 2
C12B C 0.499(2) 0.5406(12) 0.2927(10) 0.042(2) Uani 0.489(4) 1 d D U P A 2
H12C H 0.551904 0.551593 0.321466 0.050 Uiso 0.489(4) 1 calc R U P A 2
H12D H 0.448718 0.524669 0.311420 0.050 Uiso 0.489(4) 1 calc R U P A 2
C13B C 0.520(2) 0.4689(13) 0.2579(15) 0.046(5) Uani 0.489(4) 1 d D U P A 2
H13D H 0.535759 0.420309 0.281219 0.069 Uiso 0.489(4) 1 calc R U P A 2
H13E H 0.467734 0.456427 0.229858 0.069 Uiso 0.489(4) 1 calc R U P A 2
H13F H 0.571064 0.483388 0.239918 0.069 Uiso 0.489(4) 1 calc R U P A 2
C14B C 0.5428(13) 0.6423(13) 0.2242(7) 0.041(3) Uani 0.489(4) 1 d D U P A 2
H14C H 0.542106 0.598442 0.196297 0.050 Uiso 0.489(4) 1 calc R U P A 2
H14D H 0.523443 0.694152 0.204512 0.050 Uiso 0.489(4) 1 calc R U P A 2
C15B C 0.6387(13) 0.6534(12) 0.2536(9) 0.050(4) Uani 0.489(4) 1 d D U P A 2
H15D H 0.677138 0.667331 0.226846 0.075 Uiso 0.489(4) 1 calc R U P A 2
H15E H 0.641164 0.697930 0.280642 0.075 Uiso 0.489(4) 1 calc R U P A 2
H15F H 0.659883 0.601934 0.272402 0.075 Uiso 0.489(4) 1 calc R U P A 2
N2 N 0.1130(8) 0.3616(9) 0.1020(6) 0.040(2) Uani 0.511(4) 1 d . U P A 1
C16 C 0.0149(10) 0.3825(9) 0.1051(7) 0.044(3) Uani 0.511(4) 1 d . U P A 1
H16A H 0.006116 0.377718 0.143729 0.053 Uiso 0.511(4) 1 calc R U P A 1
H16B H -0.024677 0.341479 0.083251 0.053 Uiso 0.511(4) 1 calc R U P A 1
C17 C -0.0138(9) 0.4704(8) 0.0837(6) 0.040(3) Uani 0.511(4) 1 d . U P A 1
H17A H -0.076755 0.479747 0.086840 0.061 Uiso 0.511(4) 1 calc R U P A 1
H17B H 0.024012 0.511579 0.105741 0.061 Uiso 0.511(4) 1 calc R U P A 1
H17C H -0.006812 0.475304 0.045201 0.061 Uiso 0.511(4) 1 calc R U P A 1
C18 C 0.1304(16) 0.3739(14) 0.0450(8) 0.051(4) Uani 0.511(4) 1 d . U P A 1
H18A H 0.192299 0.355348 0.043488 0.061 Uiso 0.511(4) 1 calc R U P A 1
H18B H 0.127408 0.433767 0.036720 0.061 Uiso 0.511(4) 1 calc R U P A 1
C19 C 0.067(2) 0.330(2) 0.0006(10) 0.067(6) Uani 0.511(4) 1 d . U P A 1
H19A H 0.083322 0.341229 -0.035237 0.101 Uiso 0.511(4) 1 calc R U P A 1
H19B H 0.070344 0.269962 0.007520 0.101 Uiso 0.511(4) 1 calc R U P A 1
H19C H 0.005300 0.348564 0.000736 0.101 Uiso 0.511(4) 1 calc R U P A 1
C20 C 0.1194(7) 0.2706(7) 0.1148(6) 0.041(2) Uani 0.511(4) 1 d . U P A 1
H20A H 0.174978 0.248893 0.103990 0.049 Uiso 0.511(4) 1 calc R U P A 1
H20B H 0.068020 0.242317 0.091960 0.049 Uiso 0.511(4) 1 calc R U P A 1
C21 C 0.1199(8) 0.2488(8) 0.1744(6) 0.047(3) Uani 0.511(4) 1 d . U P A 1
H21A H 0.124172 0.188800 0.179039 0.071 Uiso 0.511(4) 1 calc R U P A 1
H21B H 0.171488 0.275077 0.197456 0.071 Uiso 0.511(4) 1 calc R U P A 1
H21C H 0.064314 0.268488 0.185401 0.071 Uiso 0.511(4) 1 calc R U P A 1
C22 C 0.1740(10) 0.4167(8) 0.1411(7) 0.044(3) Uani 0.511(4) 1 d . U P A 1
H22A H 0.163016 0.475011 0.130061 0.052 Uiso 0.511(4) 1 calc R U P A 1
H22B H 0.160607 0.409984 0.178647 0.052 Uiso 0.511(4) 1 calc R U P A 1
C23 C 0.2704(7) 0.3954(7) 0.1409(5) 0.032(2) Uani 0.511(4) 1 d . U P A 1
H23A H 0.309144 0.431735 0.166441 0.048 Uiso 0.511(4) 1 calc R U P A 1
H23B H 0.281372 0.337873 0.152285 0.048 Uiso 0.511(4) 1 calc R U P A 1
H23C H 0.283777 0.402797 0.103777 0.048 Uiso 0.511(4) 1 calc R U P A 1
N2B N 0.0872(12) 0.3554(14) 0.0891(9) 0.067(3) Uani 0.489(4) 1 d D U P A 2
C16B C 0.0038(17) 0.4072(17) 0.0884(11) 0.082(5) Uani 0.489(4) 1 d D U P A 2
H16C H -0.020174 0.397759 0.122703 0.098 Uiso 0.489(4) 1 calc R U P A 2
H16D H -0.042774 0.390209 0.057131 0.098 Uiso 0.489(4) 1 calc R U P A 2
C17B C 0.025(3) 0.5019(17) 0.0830(16) 0.134(9) Uani 0.489(4) 1 d D U P A 2
H17D H -0.029551 0.534206 0.082672 0.201 Uiso 0.489(4) 1 calc R U P A 2
H17E H 0.070701 0.518882 0.114261 0.201 Uiso 0.489(4) 1 calc R U P A 2
H17F H 0.048130 0.511342 0.048773 0.201 Uiso 0.489(4) 1 calc R U P A 2
C18B C 0.117(2) 0.3562(19) 0.0330(11) 0.074(5) Uani 0.489(4) 1 d D U P A 2
H18C H 0.135776 0.413393 0.026462 0.089 Uiso 0.489(4) 1 calc R U P A 2
H18D H 0.171632 0.321477 0.036269 0.089 Uiso 0.489(4) 1 calc R U P A 2
C19B C 0.056(3) 0.330(3) -0.0169(12) 0.089(8) Uani 0.489(4) 1 d D U P A 2
H19D H 0.087018 0.334347 -0.048617 0.133 Uiso 0.489(4) 1 calc R U P A 2
H19E H 0.038783 0.271973 -0.012807 0.133 Uiso 0.489(4) 1 calc R U P A 2
H19F H 0.002675 0.364532 -0.022683 0.133 Uiso 0.489(4) 1 calc R U P A 2
C20B C 0.0249(14) 0.2770(13) 0.0867(11) 0.095(4) Uani 0.489(4) 1 d D U P A 2
H20C H -0.022895 0.280004 0.053914 0.115 Uiso 0.489(4) 1 calc R U P A 2
H20D H -0.003966 0.275363 0.119709 0.115 Uiso 0.489(4) 1 calc R U P A 2
C21B C 0.083(2) 0.1956(18) 0.0841(17) 0.153(10) Uani 0.489(4) 1 d D U P A 2
H21D H 0.043758 0.147088 0.082623 0.229 Uiso 0.489(4) 1 calc R U P A 2
H21E H 0.110743 0.197068 0.051143 0.229 Uiso 0.489(4) 1 calc R U P A 2
H21F H 0.129632 0.192436 0.116799 0.229 Uiso 0.489(4) 1 calc R U P A 2
C22B C 0.1572(15) 0.3829(16) 0.1359(10) 0.083(4) Uani 0.489(4) 1 d D U P A 2
H22C H 0.168831 0.442868 0.134087 0.099 Uiso 0.489(4) 1 calc R U P A 2
H22D H 0.214218 0.352461 0.136733 0.099 Uiso 0.489(4) 1 calc R U P A 2
C23B C 0.114(2) 0.362(2) 0.1853(10) 0.127(8) Uani 0.489(4) 1 d D U P A 2
H23D H 0.154557 0.377100 0.219104 0.191 Uiso 0.489(4) 1 calc R U P A 2
H23E H 0.057331 0.391694 0.182996 0.191 Uiso 0.489(4) 1 calc R U P A 2
H23F H 0.102325 0.302069 0.185619 0.191 Uiso 0.489(4) 1 calc R U P A 2
N3 N 0.1622(19) 0.5991(18) 0.5994(11) 0.065(2) Uani 0.511(4) 1 d D U P A 1
C24 C 0.249(2) 0.573(3) 0.6344(14) 0.062(3) Uani 0.511(4) 1 d D U P A 1
H24A H 0.294997 0.615595 0.632738 0.075 Uiso 0.511(4) 1 calc R U P A 1
H24B H 0.269533 0.520856 0.619788 0.075 Uiso 0.511(4) 1 calc R U P A 1
C25 C 0.2375(15) 0.5594(14) 0.6968(10) 0.073(4) Uani 0.511(4) 1 d D U P A 1
H25A H 0.295064 0.542429 0.718476 0.109 Uiso 0.511(4) 1 calc R U P A 1
H25B H 0.217937 0.611148 0.711590 0.109 Uiso 0.511(4) 1 calc R U P A 1
H25C H 0.192491 0.516475 0.698649 0.109 Uiso 0.511(4) 1 calc R U P A 1
C26 C 0.0981(14) 0.5227(13) 0.5970(9) 0.068(3) Uani 0.511(4) 1 d D U P A 1
H26A H 0.083133 0.515987 0.634232 0.081 Uiso 0.511(4) 1 calc R U P A 1
H26B H 0.041574 0.537687 0.572375 0.081 Uiso 0.511(4) 1 calc R U P A 1
C27 C 0.1247(17) 0.4411(14) 0.5796(10) 0.078(5) Uani 0.511(4) 1 d D U P A 1
H27A H 0.076087 0.401600 0.580830 0.116 Uiso 0.511(4) 1 calc R U P A 1
H27B H 0.137045 0.444594 0.542042 0.116 Uiso 0.511(4) 1 calc R U P A 1
H27C H 0.178905 0.422737 0.604347 0.116 Uiso 0.511(4) 1 calc R U P A 1
C28 C 0.1975(12) 0.5977(12) 0.5435(8) 0.070(3) Uani 0.511(4) 1 d D U P A 1
H28A H 0.225758 0.543600 0.538935 0.084 Uiso 0.511(4) 1 calc R U P A 1
H28B H 0.243543 0.641078 0.543644 0.084 Uiso 0.511(4) 1 calc R U P A 1
C29 C 0.1168(16) 0.6129(15) 0.4936(11) 0.090(5) Uani 0.511(4) 1 d D U P A 1
H29A H 0.139850 0.611842 0.458881 0.134 Uiso 0.511(4) 1 calc R U P A 1
H29B H 0.071611 0.569443 0.493214 0.134 Uiso 0.511(4) 1 calc R U P A 1
H29C H 0.089366 0.666756 0.497915 0.134 Uiso 0.511(4) 1 calc R U P A 1
C30 C 0.120(2) 0.670(2) 0.6239(12) 0.066(3) Uani 0.511(4) 1 d D U P A 1
H30A H 0.087943 0.648812 0.652697 0.080 Uiso 0.511(4) 1 calc R U P A 1
H30B H 0.074059 0.695130 0.594898 0.080 Uiso 0.511(4) 1 calc R U P A 1
C31 C 0.1823(14) 0.7379(13) 0.6488(10) 0.071(4) Uani 0.511(4) 1 d D U P A 1
H31A H 0.147744 0.781151 0.663461 0.107 Uiso 0.511(4) 1 calc R U P A 1
H31B H 0.226811 0.715071 0.678497 0.107 Uiso 0.511(4) 1 calc R U P A 1
H31C H 0.212883 0.761534 0.620516 0.107 Uiso 0.511(4) 1 calc R U P A 1
N3B N 0.167(2) 0.595(2) 0.5950(13) 0.064(2) Uani 0.489(4) 1 d . U P A 2
C24B C 0.246(3) 0.567(3) 0.6383(16) 0.064(3) Uani 0.489(4) 1 d . U P A 2
H24C H 0.281264 0.525779 0.621838 0.076 Uiso 0.489(4) 1 calc R U P A 2
H24D H 0.285177 0.615360 0.649223 0.076 Uiso 0.489(4) 1 calc R U P A 2
C25B C 0.2196(18) 0.5324(16) 0.6867(12) 0.079(5) Uani 0.489(4) 1 d . U P A 2
H25D H 0.273336 0.516159 0.712644 0.118 Uiso 0.489(4) 1 calc R U P A 2
H25E H 0.185812 0.573415 0.703882 0.118 Uiso 0.489(4) 1 calc R U P A 2
H25F H 0.181894 0.483724 0.676463 0.118 Uiso 0.489(4) 1 calc R U P A 2
C26B C 0.0934(16) 0.5385(15) 0.5782(10) 0.069(3) Uani 0.489(4) 1 d . U P A 2
H26C H 0.048058 0.564987 0.549824 0.083 Uiso 0.489(4) 1 calc R U P A 2
H26D H 0.064386 0.525021 0.610084 0.083 Uiso 0.489(4) 1 calc R U P A 2
C27B C 0.1284(18) 0.4578(17) 0.5547(10) 0.079(5) Uani 0.489(4) 1 d . U P A 2
H27D H 0.078058 0.419929 0.543364 0.119 Uiso 0.489(4) 1 calc R U P A 2
H27E H 0.156443 0.471267 0.522907 0.119 Uiso 0.489(4) 1 calc R U P A 2
H27F H 0.172736 0.431387 0.583037 0.119 Uiso 0.489(4) 1 calc R U P A 2
C28B C 0.2027(14) 0.6317(14) 0.5487(11) 0.075(3) Uani 0.489(4) 1 d . U P A 2
H28C H 0.234548 0.683259 0.561776 0.090 Uiso 0.489(4) 1 calc R U P A 2
H28D H 0.247689 0.593441 0.537974 0.090 Uiso 0.489(4) 1 calc R U P A 2
C29B C 0.1373(18) 0.6510(18) 0.4998(13) 0.098(5) Uani 0.489(4) 1 d . U P A 2
H29D H 0.168149 0.675208 0.471871 0.147 Uiso 0.489(4) 1 calc R U P A 2
H29E H 0.106525 0.600343 0.485436 0.147 Uiso 0.489(4) 1 calc R U P A 2
H29F H 0.093341 0.690458 0.509317 0.147 Uiso 0.489(4) 1 calc R U P A 2
C30B C 0.119(2) 0.671(2) 0.6116(13) 0.067(3) Uani 0.489(4) 1 d . U P A 2
H30C H 0.064776 0.681105 0.583810 0.080 Uiso 0.489(4) 1 calc R U P A 2
H30D H 0.099554 0.660333 0.647080 0.080 Uiso 0.489(4) 1 calc R U P A 2
C31B C 0.1729(15) 0.7459(14) 0.6171(11) 0.076(5) Uani 0.489(4) 1 d . U P A 2
H31D H 0.137328 0.791764 0.627724 0.114 Uiso 0.489(4) 1 calc R U P A 2
H31E H 0.226201 0.737705 0.645302 0.114 Uiso 0.489(4) 1 calc R U P A 2
H31F H 0.191358 0.758516 0.581914 0.114 Uiso 0.489(4) 1 calc R U P A 2
C32 C 0.6760(5) 0.1366(5) 0.4658(4) 0.067(2) Uani 1 1 d D U . . .
H32A H 0.640635 0.089096 0.474200 0.100 Uiso 1 1 calc R U . . .
H32B H 0.647259 0.161436 0.431008 0.100 Uiso 1 1 calc R U . . .
H32C H 0.679409 0.177489 0.495279 0.100 Uiso 1 1 calc R U . . .
N4 N 0.7636(7) 0.1103(7) 0.4612(5) 0.114(3) Uani 1 1 d D U . . .
O19 O 0.7678(9) 0.0723(8) 0.4149(5) 0.186(5) Uani 1 1 d D U . . .
O20 O 0.8212(7) 0.1092(10) 0.4933(5) 0.183(5) Uani 1 1 d D U . . .
C33 C 0.6356(9) -0.1585(7) 0.5655(5) 0.0375(15) Uani 0.489(4) 1 d . U P A 2
H33A H 0.592774 -0.128900 0.584016 0.056 Uiso 0.489(4) 1 calc R U P A 2
H33B H 0.669011 -0.198458 0.590957 0.056 Uiso 0.489(4) 1 calc R U P A 2
H33C H 0.603025 -0.187558 0.533388 0.056 Uiso 0.489(4) 1 calc R U P A 2
N5 N 0.6973(8) -0.1004(6) 0.5482(5) 0.0434(13) Uani 0.489(4) 1 d . U P A 2
O21 O 0.6911(6) -0.0735(5) 0.5036(4) 0.0454(14) Uani 0.489(4) 1 d . U P A 2
O22 O 0.7718(6) -0.0953(6) 0.5776(4) 0.0484(15) Uani 0.489(4) 1 d . U P A 2
C34 C 0.4948(9) 0.1170(6) 0.5826(5) 0.039(3) Uani 0.511(4) 1 d . U P A 1
H34A H 0.466994 0.117038 0.543735 0.058 Uiso 0.511(4) 1 calc R U P A 1
H34B H 0.550438 0.149278 0.587436 0.058 Uiso 0.511(4) 1 calc R U P A 1
H34C H 0.453381 0.141665 0.604445 0.058 Uiso 0.511(4) 1 calc R U P A 1
N6 N 0.5134(7) 0.0393(6) 0.5993(6) 0.057(3) Uani 0.511(4) 1 d . U P A 1
O23 O 0.5879(10) 0.0223(8) 0.6254(8) 0.104(4) Uani 0.511(4) 1 d . U P A 1
O24 O 0.4665(7) -0.0114(5) 0.6094(4) 0.049(2) Uani 0.511(4) 1 d . U P A 1
C37 C 1.0703(13) 0.0507(10) 0.7810(11) 0.114(4) Uani 0.511(4) 1 d D U P A 1
H37A H 1.049698 0.071252 0.814016 0.171 Uiso 0.511(4) 1 calc R U P A 1
H37B H 1.135736 0.055995 0.785681 0.171 Uiso 0.511(4) 1 calc R U P A 1
H37C H 1.042391 0.083065 0.749122 0.171 Uiso 0.511(4) 1 calc R U P A 1
N7 N 1.0461(10) -0.0328(10) 0.7729(7) 0.117(3) Uani 0.511(4) 1 d D U P A 1
O25 O 0.9775(10) -0.0575(11) 0.7949(8) 0.126(3) Uani 0.511(4) 1 d D U P A 1
O26 O 1.0623(12) -0.0676(12) 0.7388(8) 0.147(4) Uani 0.511(4) 1 d D U P A 1
C38 C 0.8521(17) -0.1833(19) 0.7084(10) 0.156(4) Uani 0.511(4) 1 d D U P A 1
H38A H 0.797935 -0.149159 0.700408 0.233 Uiso 0.511(4) 1 calc R U P A 1
H38B H 0.835565 -0.239568 0.717235 0.233 Uiso 0.511(4) 1 calc R U P A 1
H38C H 0.892973 -0.159970 0.739804 0.233 Uiso 0.511(4) 1 calc R U P A 1
N8 N 0.8950(15) -0.1850(14) 0.6623(9) 0.157(4) Uani 0.511(4) 1 d D U P A 1
O27 O 0.8625(16) -0.1320(14) 0.6232(10) 0.178(5) Uani 0.511(4) 1 d D U P A 1
O28 O 0.9554(13) -0.2170(13) 0.6586(10) 0.160(4) Uani 0.511(4) 1 d D U P A 1
C39 C 0.9065(17) -0.2163(16) 0.6818(16) 0.152(5) Uani 0.489(4) 1 d D U P A 2
H39A H 0.843466 -0.203274 0.682620 0.228 Uiso 0.489(4) 1 calc R U P A 2
H39B H 0.913296 -0.231086 0.644326 0.228 Uiso 0.489(4) 1 calc R U P A 2
H39C H 0.925409 -0.262786 0.706484 0.228 Uiso 0.489(4) 1 calc R U P A 2
N9 N 0.9605(12) -0.1464(13) 0.6993(10) 0.151(4) Uani 0.489(4) 1 d D U P A 2
O29 O 0.9274(11) -0.0960(12) 0.7325(9) 0.146(4) Uani 0.489(4) 1 d D U P A 2
O30 O 1.0324(11) -0.1475(13) 0.7015(10) 0.153(4) Uani 0.489(4) 1 d D U P A 2
C40 C 1.0106(11) 0.0767(10) 0.8045(10) 0.095(4) Uani 0.489(4) 1 d D U P A 2
H40A H 0.949125 0.069997 0.811347 0.142 Uiso 0.489(4) 1 calc R U P A 2
H40B H 1.041325 0.119233 0.828987 0.142 Uiso 0.489(4) 1 calc R U P A 2
H40C H 1.009174 0.093164 0.766223 0.142 Uiso 0.489(4) 1 calc R U P A 2
N10 N 1.0568(10) 0.0016(10) 0.8145(9) 0.113(3) Uani 0.489(4) 1 d D U P A 2
O31 O 1.0205(11) -0.0573(10) 0.8394(8) 0.125(3) Uani 0.489(4) 1 d D U P A 2
O32 O 1.1253(7) -0.0063(8) 0.8098(7) 0.102(3) Uani 0.489(4) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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
O17 MN1 O6 93.66(17) . .
O17 MN1 O3 92.07(16) . 3_666
O6 MN1 O3 171.05(16) . 3_666
O17 MN1 O4 171.60(15) . 3_666
O6 MN1 O4 92.37(16) . 3_666
O3 MN1 O4 81.27(15) 3_666 3_666
O17 MN1 O1 92.84(17) . .
O6 MN1 O1 92.22(16) . .
O3 MN1 O1 94.36(16) 3_666 .
O4 MN1 O1 92.77(16) 3_666 .
O17 MN1 O5 93.03(15) . .
O6 MN1 O5 92.66(14) . .
O3 MN1 O5 80.17(14) 3_666 .
O4 MN1 O5 80.84(14) 3_666 .
O1 MN1 O5 172.11(15) . .
O17 MN1 MN2 132.79(12) . 3_666
O6 MN1 MN2 133.39(12) . 3_666
O3 MN1 MN2 41.91(11) 3_666 3_666
O4 MN1 MN2 42.00(10) 3_666 3_666
O1 MN1 MN2 83.22(11) . 3_666
O5 MN1 MN2 88.92(9) . 3_666
O17 MN1 MN3 88.50(11) . .
O6 MN1 MN3 133.08(11) . .
O3 MN1 MN3 40.20(10) 3_666 .
O4 MN1 MN3 83.11(10) 3_666 .
O1 MN1 MN3 134.53(12) . .
O5 MN1 MN3 40.45(9) . .
MN2 MN1 MN3 63.73(3) 3_666 .
O17 MN1 MN3 134.78(11) . 3_666
O6 MN1 MN3 88.49(12) . 3_666
O3 MN1 MN3 82.60(11) 3_666 3_666
O4 MN1 MN3 39.54(10) 3_666 3_666
O1 MN1 MN3 132.25(13) . 3_666
O5 MN1 MN3 41.76(10) . 3_666
MN2 MN1 MN3 63.00(3) 3_666 3_666
MN3 MN1 MN3 59.18(3) . 3_666
O3 MN2 O4 82.42(15) . .
O3 MN2 O13 174.87(16) . .
O4 MN2 O13 94.05(16) . .
O3 MN2 O10 92.68(16) . .
O4 MN2 O10 173.88(15) . .
O13 MN2 O10 90.59(16) . .
O3 MN2 O2 91.22(15) . 3_666
O4 MN2 O2 92.49(15) . 3_666
O13 MN2 O2 92.66(16) . 3_666
O10 MN2 O2 91.28(15) . 3_666
O3 MN2 O5 77.56(13) . .
O4 MN2 O5 76.49(13) . .
O13 MN2 O5 98.03(14) . .
O10 MN2 O5 98.91(13) . .
O2 MN2 O5 165.10(14) 3_666 .
O3 MN2 MN1 42.37(11) . 3_666
O4 MN2 MN1 42.74(11) . 3_666
O13 MN2 MN1 135.21(12) . 3_666
O10 MN2 MN1 133.49(12) . 3_666
O2 MN2 MN1 80.75(10) 3_666 3_666
O5 MN2 MN1 84.35(9) . 3_666
O3 MN2 MN3 81.04(11) . .
O4 MN2 MN3 37.78(10) . .
O13 MN2 MN3 93.89(12) . .
O10 MN2 MN3 137.91(11) . .
O2 MN2 MN3 130.16(11) 3_666 .
O5 MN2 MN3 39.03(9) . .
MN1 MN2 MN3 60.65(3) 3_666 .
O3 MN2 MN3 37.46(10) . 3_666
O4 MN2 MN3 80.52(10) . 3_666
O13 MN2 MN3 138.38(12) . 3_666
O10 MN2 MN3 93.35(11) . 3_666
O2 MN2 MN3 128.60(11) 3_666 3_666
O5 MN2 MN3 40.44(9) . 3_666
MN1 MN2 MN3 59.83(3) 3_666 3_666
MN3 MN2 MN3 57.31(3) . 3_666
O7 MN3 O16 91.51(17) 3_666 .
O7 MN3 O5 174.45(16) 3_666 .
O16 MN3 O5 93.12(16) . .
O7 MN3 O4 90.33(15) 3_666 .
O16 MN3 O4 97.96(17) . .
O5 MN3 O4 86.02(15) . .
O7 MN3 O3 97.34(15) 3_666 3_666
O16 MN3 O3 91.41(17) . 3_666
O5 MN3 O3 85.60(15) . 3_666
O4 MN3 O3 167.75(16) . 3_666
O7 MN3 O5 92.69(15) 3_666 3_666
O16 MN3 O5 174.93(16) . 3_666
O5 MN3 O5 82.84(15) . 3_666
O4 MN3 O5 84.86(14) . 3_666
O3 MN3 O5 85.24(14) 3_666 3_666
O7 MN3 MN3 133.15(12) 3_666 3_666
O16 MN3 MN3 135.34(13) . 3_666
O5 MN3 MN3 42.29(11) . 3_666
O4 MN3 MN3 83.90(11) . 3_666
O3 MN3 MN3 83.89(11) 3_666 3_666
O5 MN3 MN3 40.54(10) 3_666 3_666
O7 MN3 MN1 137.28(11) 3_666 .
O16 MN3 MN1 87.73(13) . .
O5 MN3 MN1 46.09(10) . .
O4 MN3 MN1 132.08(11) . .
O3 MN3 MN1 40.04(10) 3_666 .
O5 MN3 MN1 87.26(10) 3_666 .
MN3 MN3 MN1 60.87(3) 3_666 .
O7 MN3 MN1 86.81(12) 3_666 3_666
O16 MN3 MN1 137.61(13) . 3_666
O5 MN3 MN1 87.71(11) . 3_666
O4 MN3 MN1 39.77(11) . 3_666
O3 MN3 MN1 130.84(11) 3_666 3_666
O5 MN3 MN1 45.60(10) 3_666 3_666
MN3 MN3 MN1 59.95(3) 3_666 3_666
MN1 MN3 MN1 120.82(3) . 3_666
O7 MN3 MN2 127.62(11) 3_666 .
O16 MN3 MN2 93.53(13) . .
O5 MN3 MN2 49.02(10) . .
O4 MN3 MN2 37.36(10) . .
O3 MN3 MN2 134.53(11) 3_666 .
O5 MN3 MN2 86.14(10) 3_666 .
MN3 MN3 MN2 61.62(3) 3_666 .
MN1 MN3 MN2 95.03(3) . .
MN1 MN3 MN2 56.35(3) 3_666 .
O7 MN3 MN2 92.69(11) 3_666 3_666
O16 MN3 MN2 128.25(13) . 3_666
O5 MN3 MN2 86.83(10) . 3_666
O4 MN3 MN2 133.54(11) . 3_666
O3 MN3 MN2 36.93(10) 3_666 3_666
O5 MN3 MN2 48.70(10) 3_666 3_666
MN3 MN3 MN2 61.06(3) 3_666 3_666
MN1 MN3 MN2 56.44(2) . 3_666
MN1 MN3 MN2 94.13(3) 3_666 3_666
MN2 MN3 MN2 122.68(3) . 3_666
O8 V1 O6 108.8(2) . .
O8 V1 O7 109.13(19) . .
O6 V1 O7 110.63(18) . .
O8 V1 O9 107.29(19) . .
O6 V1 O9 111.32(19) . .
O7 V1 O9 109.55(17) . .
O11 V2 O10 108.9(2) . .
O11 V2 O9 110.0(2) . .
O10 V2 O9 111.82(17) . .
O11 V2 O12 108.7(2) . .
O10 V2 O12 107.85(19) . .
O9 V2 O12 109.4(2) . .
O14 V3 O13 109.4(2) . .
O14 V3 O15 109.2(2) . .
O13 V3 O15 111.52(19) . .
O14 V3 O12 109.1(2) . .
O13 V3 O12 107.9(2) . .
O15 V3 O12 109.7(2) . .
O18 V4 O17 109.3(3) . .
O18 V4 O16 108.9(3) . .
O17 V4 O16 110.42(19) . .
O18 V4 O15 107.5(2) . .
O17 V4 O15 110.7(2) . .
O16 V4 O15 109.96(19) . .
C1 O1 MN1 125.6(4) . .
C1 O2 MN2 124.8(4) . 3_666
MN2 O3 MN1 95.72(16) . 3_666
MN2 O3 MN3 105.62(16) . 3_666
MN1 O3 MN3 99.75(16) 3_666 3_666
MN2 O4 MN3 104.86(16) . .
MN2 O4 MN1 95.26(16) . 3_666
MN3 O4 MN1 100.69(15) . 3_666
MN3 O5 MN3 97.16(15) . 3_666
MN3 O5 MN1 93.46(14) . .
MN3 O5 MN1 92.64(14) 3_666 .
MN3 O5 MN2 91.95(13) . .
MN3 O5 MN2 90.86(14) 3_666 .
MN1 O5 MN2 173.15(17) . .
V1 O6 MN1 124.8(2) . .
V1 O7 MN3 126.7(2) . 3_666
V2 O9 V1 133.9(2) . .
V2 O10 MN2 133.3(2) . .
V2 O12 V3 126.3(2) . .
V3 O13 MN2 132.6(2) . .
V3 O15 V4 135.2(2) . .
V4 O16 MN3 125.0(2) . .
V4 O17 MN1 124.6(2) . .
O2 C1 O1 125.5(5) . .
O2 C1 C2B 122.0(13) . .
O1 C1 C2B 112.3(13) . .
O2 C1 C2 113.9(11) . .
O1 C1 C2 120.6(11) . .
C7a C2a C3 117.5(13) . .
C7a C2a C1 122.0(17) . .
C3a C2a C1 120.5(18) . .
C4a C3a C2 121.0(16) . .
C4a C3a H3 119.5 . .
C2a C3a H3 119.5 . .
C5a C4a C3 120.8(15) . .
C5a C4a H4 119.6 . .
C3a C4a H4 119.6 . .
C4a C5a C6 120.4(13) . .
C4a C5a H5 119.8 . .
C6a C5a H5 119.8 . .
C7a C6a C5 118.8(15) . .
C7a C6a H6 120.6 . .
C5a C6a H6 120.6 . .
C2a C7a C6 121.3(14) . .
C2a C7a H7 119.3 . .
C6a C7a H7 119.3 . .
C7Bb C2Bb C3B 118.1(14) . .
C7Bb C2Bb C1 121(2) . .
C3Bb C2Bb C1 121(2) . .
C4Bb C3Bb C2B 120.0(16) . .
C4Bb C3Bb H3B 120.0 . .
C2Bb C3Bb H3B 120.0 . .
C5Bb C4Bb C3B 121.3(15) . .
C5Bb C4Bb H4B 119.4 . .
C3Bb C4Bb H4B 119.4 . .
C4Bb C5Bb C6B 121.1(14) . .
C4Bb C5Bb H5B 119.5 . .
C6Bb C5Bb H5B 119.5 . .
C5Bb C6Bb C7B 118.4(15) . .
C5Bb C6Bb H6B 120.8 . .
C7Bb C6Bb H6B 120.8 . .
C2Bb C7Bb C6B 121.1(15) . .
C2Bb C7Bb H7B 119.4 . .
C6Bb C7Bb H7B 119.4 . .
C8a N1a C10 111.5(9) . .
C8a N1a C12 104.9(8) . .
C10a N1a C12 112.0(8) . .
C8a N1a C14 111.1(8) . .
C10a N1a C14 105.6(8) . .
C12a N1a C14 111.8(9) . .
N1a C8a C9 114.0(9) . .
N1a C8a H8A 108.8 . .
C9a C8a H8A 108.8 . .
N1a C8a H8B 108.8 . .
C9a C8a H8B 108.8 . .
H8Aa C8a H8B 107.7 . .
C8a C9a H9A 109.5 . .
C8a C9a H9B 109.5 . .
H9Aa C9a H9B 109.5 . .
C8a C9a H9C 109.5 . .
H9Aa C9a H9C 109.5 . .
H9Ba C9a H9C 109.5 . .
C11a C10a N1 114.6(9) . .
C11a C10a H10A 108.6 . .
N1a C10a H10A 108.6 . .
C11a C10a H10B 108.6 . .
N1a C10a H10B 108.6 . .
H10Aa C10a H10B 107.6 . .
C10a C11a H11A 109.5 . .
C10a C11a H11B 109.5 . .
H11Aa C11a H11B 109.5 . .
C10a C11a H11C 109.5 . .
H11Aa C11a H11C 109.5 . .
H11Ba C11a H11C 109.5 . .
C13a C12a N1 113.9(10) . .
C13a C12a H12A 108.8 . .
N1a C12a H12A 108.8 . .
C13a C12a H12B 108.8 . .
N1a C12a H12B 108.8 . .
H12Aa C12a H12B 107.7 . .
C12a C13a H13A 109.5 . .
C12a C13a H13B 109.5 . .
H13Aa C13a H13B 109.5 . .
C12a C13a H13C 109.5 . .
H13Aa C13a H13C 109.5 . .
H13Ba C13a H13C 109.5 . .
C15a C14a N1 115.7(10) . .
C15a C14a H14A 108.4 . .
N1a C14a H14A 108.4 . .
C15a C14a H14B 108.4 . .
N1a C14a H14B 108.4 . .
H14Aa C14a H14B 107.4 . .
C14a C15a H15A 109.5 . .
C14a C15a H15B 109.5 . .
H15Aa C15a H15B 109.5 . .
C14a C15a H15C 109.5 . .
H15Aa C15a H15C 109.5 . .
H15Ba C15a H15C 109.5 . .
C8Bb N1Bb C10B 111.7(9) . .
C8Bb N1Bb C12B 104.7(8) . .
C10Bb N1Bb C12B 112.0(9) . .
C8Bb N1Bb C14B 111.4(9) . .
C10Bb N1Bb C14B 105.5(8) . .
C12Bb N1Bb C14B 111.6(9) . .
N1Bb C8Bb C9B 113.9(9) . .
N1Bb C8Bb H8B1 108.8 . .
C9Bb C8Bb H8B1 108.8 . .
N1Bb C8Bb H8B2 108.8 . .
C9Bb C8Bb H8B2 108.8 . .
H8B1b C8Bb H8B2 107.7 . .
C8Bb C9Bb H9B1 109.5 . .
C8Bb C9Bb H9B2 109.5 . .
H9B1b C9Bb H9B2 109.5 . .
C8Bb C9Bb H9B3 109.5 . .
H9B1b C9Bb H9B3 109.5 . .
H9B2b C9Bb H9B3 109.5 . .
C11Bb C10Bb N1B 114.7(10) . .
C11Bb C10Bb H10C 108.6 . .
N1Bb C10Bb H10C 108.6 . .
C11Bb C10Bb H10D 108.6 . .
N1Bb C10Bb H10D 108.6 . .
H10Cb C10Bb H10D 107.6 . .
C10Bb C11Bb H11D 109.5 . .
C10Bb C11Bb H11E 109.5 . .
H11Db C11Bb H11E 109.5 . .
C10Bb C11Bb H11F 109.5 . .
H11Db C11Bb H11F 109.5 . .
H11Eb C11Bb H11F 109.5 . .
C13Bb C12Bb N1B 114.1(10) . .
C13Bb C12Bb H12C 108.7 . .
N1Bb C12Bb H12C 108.7 . .
C13Bb C12Bb H12D 108.7 . .
N1Bb C12Bb H12D 108.7 . .
H12Cb C12Bb H12D 107.6 . .
C12Bb C13Bb H13D 109.5 . .
C12Bb C13Bb H13E 109.5 . .
H13Db C13Bb H13E 109.5 . .
C12Bb C13Bb H13F 109.5 . .
H13Db C13Bb H13F 109.5 . .
H13Eb C13Bb H13F 109.5 . .
C15Bb C14Bb N1B 116.1(10) . .
C15Bb C14Bb H14C 108.3 . .
N1Bb C14Bb H14C 108.3 . .
C15Bb C14Bb H14D 108.3 . .
N1Bb C14Bb H14D 108.3 . .
H14Cb C14Bb H14D 107.4 . .
C14Bb C15Bb H15D 109.5 . .
C14Bb C15Bb H15E 109.5 . .
H15Db C15Bb H15E 109.5 . .
C14Bb C15Bb H15F 109.5 . .
H15Db C15Bb H15F 109.5 . .
H15Eb C15Bb H15F 109.5 . .
C18a N2a C20 108.3(13) . .
C18a N2a C22 109.7(13) . .
C20a N2a C22 115.8(12) . .
C18a N2a C16 110.3(14) . .
C20a N2a C16 103.5(11) . .
C22a N2a C16 109.1(13) . .
N2a C16a C17 113.6(13) . .
N2a C16a H16A 108.8 . .
C17a C16a H16A 108.8 . .
N2a C16a H16B 108.8 . .
C17a C16a H16B 108.8 . .
H16Aa C16a H16B 107.7 . .
C16a C17a H17A 109.5 . .
C16a C17a H17B 109.5 . .
H17Aa C17a H17B 109.5 . .
C16a C17a H17C 109.5 . .
H17Aa C17a H17C 109.5 . .
H17Ba C17a H17C 109.5 . .
N2a C18a C19 115.3(19) . .
N2a C18a H18A 108.5 . .
C19a C18a H18A 108.5 . .
N2a C18a H18B 108.5 . .
C19a C18a H18B 108.5 . .
H18Aa C18a H18B 107.5 . .
C18a C19a H19A 109.5 . .
C18a C19a H19B 109.5 . .
H19Aa C19a H19B 109.5 . .
C18a C19a H19C 109.5 . .
H19Aa C19a H19C 109.5 . .
H19Ba C19a H19C 109.5 . .
N2a C20a C21 114.9(11) . .
N2a C20a H20A 108.5 . .
C21a C20a H20A 108.5 . .
N2a C20a H20B 108.5 . .
C21a C20a H20B 108.5 . .
H20Aa C20a H20B 107.5 . .
C20a C21a H21A 109.5 . .
C20a C21a H21B 109.5 . .
H21Aa C21a H21B 109.5 . .
C20a C21a H21C 109.5 . .
H21Aa C21a H21C 109.5 . .
H21Ba C21a H21C 109.5 . .
C23a C22a N2 110.5(11) . .
C23a C22a H22A 109.6 . .
N2a C22a H22A 109.6 . .
C23a C22a H22B 109.6 . .
N2a C22a H22B 109.6 . .
H22Aa C22a H22B 108.1 . .
C22a C23a H23A 109.5 . .
C22a C23a H23B 109.5 . .
H23Aa C23a H23B 109.5 . .
C22a C23a H23C 109.5 . .
H23Aa C23a H23C 109.5 . .
H23Ba C23a H23C 109.5 . .
C22Bb N2Bb C16B 108.7(19) . .
C22Bb N2Bb C18B 114.7(17) . .
C16Bb N2Bb C18B 111(2) . .
C22Bb N2Bb C20B 127(2) . .
C16Bb N2Bb C20B 87.4(16) . .
C18Bb N2Bb C20B 104.0(17) . .
N2Bb C16Bb C17B 111(2) . .
N2Bb C16Bb H16C 109.5 . .
C17Bb C16Bb H16C 109.5 . .
N2Bb C16Bb H16D 109.5 . .
C17Bb C16Bb H16D 109.5 . .
H16Cb C16Bb H16D 108.1 . .
C16Bb C17Bb H17D 109.5 . .
C16Bb C17Bb H17E 109.5 . .
H17Db C17Bb H17E 109.5 . .
C16Bb C17Bb H17F 109.5 . .
H17Db C17Bb H17F 109.5 . .
H17Eb C17Bb H17F 109.5 . .
C19Bb C18Bb N2B 121(2) . .
C19Bb C18Bb H18C 107.0 . .
N2Bb C18Bb H18C 107.0 . .
C19Bb C18Bb H18D 107.0 . .
N2Bb C18Bb H18D 107.0 . .
H18Cb C18Bb H18D 106.8 . .
C18Bb C19Bb H19D 109.5 . .
C18Bb C19Bb H19E 109.5 . .
H19Db C19Bb H19E 109.5 . .
C18Bb C19Bb H19F 109.5 . .
H19Db C19Bb H19F 109.5 . .
H19Eb C19Bb H19F 109.5 . .
N2Bb C20Bb C21B 109.9(19) . .
N2Bb C20Bb H20C 109.7 . .
C21Bb C20Bb H20C 109.7 . .
N2Bb C20Bb H20D 109.7 . .
C21Bb C20Bb H20D 109.7 . .
H20Cb C20Bb H20D 108.2 . .
C20Bb C21Bb H21D 109.5 . .
C20Bb C21Bb H21E 109.5 . .
H21Db C21Bb H21E 109.5 . .
C20Bb C21Bb H21F 109.5 . .
H21Db C21Bb H21F 109.5 . .
H21Eb C21Bb H21F 109.5 . .
N2Bb C22Bb C23B 102.0(18) . .
N2Bb C22Bb H22C 111.4 . .
C23Bb C22Bb H22C 111.4 . .
N2Bb C22Bb H22D 111.4 . .
C23Bb C22Bb H22D 111.4 . .
H22Cb C22Bb H22D 109.2 . .
C22Bb C23Bb H23D 109.5 . .
C22Bb C23Bb H23E 109.5 . .
H23Db C23Bb H23E 109.5 . .
C22Bb C23Bb H23F 109.5 . .
H23Db C23Bb H23F 109.5 . .
H23Eb C23Bb H23F 109.5 . .
C30a N3a C24 112(2) . .
C30a N3a C28 127(2) . .
C24a N3a C28 96(2) . .
C30a N3a C26 108.6(19) . .
C24a N3a C26 106(2) . .
C28a N3a C26 105.0(17) . .
N3a C24a C25 112(3) . .
N3a C24a H24A 109.3 . .
C25a C24a H24A 109.3 . .
N3a C24a H24B 109.3 . .
C25a C24a H24B 109.3 . .
H24Aa C24a H24B 108.0 . .
C24a C25a H25A 109.5 . .
C24a C25a H25B 109.5 . .
H25Aa C25a H25B 109.5 . .
C24a C25a H25C 109.5 . .
H25Aa C25a H25C 109.5 . .
H25Ba C25a H25C 109.5 . .
C27a C26a N3 121.5(17) . .
C27a C26a H26A 107.0 . .
N3a C26a H26A 107.0 . .
C27a C26a H26B 107.0 . .
N3a C26a H26B 107.0 . .
H26Aa C26a H26B 106.7 . .
C26a C27a H27A 109.5 . .
C26a C27a H27B 109.5 . .
H27Aa C27a H27B 109.5 . .
C26a C27a H27C 109.5 . .
H27Aa C27a H27C 109.5 . .
H27Ba C27a H27C 109.5 . .
N3a C28a C29 110.4(17) . .
N3a C28a H28A 109.6 . .
C29a C28a H28A 109.6 . .
N3a C28a H28B 109.6 . .
C29a C28a H28B 109.6 . .
H28Aa C28a H28B 108.1 . .
C28a C29a H29A 109.5 . .
C28a C29a H29B 109.5 . .
H29Aa C29a H29B 109.5 . .
C28a C29a H29C 109.5 . .
H29Aa C29a H29C 109.5 . .
H29Ba C29a H29C 109.5 . .
N3a C30a C31 116(2) . .
N3a C30a H30A 108.2 . .
C31a C30a H30A 108.2 . .
N3a C30a H30B 108.2 . .
C31a C30a H30B 108.2 . .
H30Aa C30a H30B 107.4 . .
C30a C31a H31A 109.5 . .
C30a C31a H31B 109.5 . .
H31Aa C31a H31B 109.5 . .
C30a C31a H31C 109.5 . .
H31Aa C31a H31C 109.5 . .
H31Ba C31a H31C 109.5 . .
C26Bb N3Bb C28B 114(2) . .
C26Bb N3Bb C24B 119(3) . .
C28Bb N3Bb C24B 109(3) . .
C26Bb N3Bb C30B 102(2) . .
C28Bb N3Bb C30B 97(2) . .
C24Bb N3Bb C30B 113(3) . .
C25Bb C24Bb N3B 114(3) . .
C25Bb C24Bb H24C 108.8 . .
N3Bb C24Bb H24C 108.8 . .
C25Bb C24Bb H24D 108.8 . .
N3Bb C24Bb H24D 108.8 . .
H24Cb C24Bb H24D 107.7 . .
C24Bb C25Bb H25D 109.5 . .
C24Bb C25Bb H25E 109.5 . .
H25Db C25Bb H25E 109.5 . .
C24Bb C25Bb H25F 109.5 . .
H25Db C25Bb H25F 109.5 . .
H25Eb C25Bb H25F 109.5 . .
N3Bb C26Bb C27B 109.8(19) . .
N3Bb C26Bb H26C 109.7 . .
C27Bb C26Bb H26C 109.7 . .
N3Bb C26Bb H26D 109.7 . .
C27Bb C26Bb H26D 109.7 . .
H26Cb C26Bb H26D 108.2 . .
C26Bb C27Bb H27D 109.5 . .
C26Bb C27Bb H27E 109.5 . .
H27Db C27Bb H27E 109.5 . .
C26Bb C27Bb H27F 109.5 . .
H27Db C27Bb H27F 109.5 . .
H27Eb C27Bb H27F 109.5 . .
C29Bb C28Bb N3B 116(2) . .
C29Bb C28Bb H28C 108.2 . .
N3Bb C28Bb H28C 108.2 . .
C29Bb C28Bb H28D 108.2 . .
N3Bb C28Bb H28D 108.2 . .
H28Cb C28Bb H28D 107.3 . .
C28Bb C29Bb H29D 109.5 . .
C28Bb C29Bb H29E 109.5 . .
H29Db C29Bb H29E 109.5 . .
C28Bb C29Bb H29F 109.5 . .
H29Db C29Bb H29F 109.5 . .
H29Eb C29Bb H29F 109.5 . .
C31Bb C30Bb N3B 115(2) . .
C31Bb C30Bb H30C 108.6 . .
N3Bb C30Bb H30C 108.6 . .
C31Bb C30Bb H30D 108.6 . .
N3Bb C30Bb H30D 108.6 . .
H30Cb C30Bb H30D 107.6 . .
C30Bb C31Bb H31D 109.5 . .
C30Bb C31Bb H31E 109.5 . .
H31Db C31Bb H31E 109.5 . .
C30Bb C31Bb H31F 109.5 . .
H31Db C31Bb H31F 109.5 . .
H31Eb C31Bb H31F 109.5 . .
N4 C32 H32A 109.5 . .
N4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O20 N4 O19 118.8(11) . .
O20 N4 C32 126.8(12) . .
O19 N4 C32 113.5(10) . .
N5b C33b H33A 109.5 . .
N5b C33b H33B 109.5 . .
H33Ab C33b H33B 109.5 . .
N5b C33b H33C 109.5 . .
H33Ab C33b H33C 109.5 . .
H33Bb C33b H33C 109.5 . .
O21b N5b O22 116.5(11) . .
O21b N5b C33 124.8(11) . .
O22b N5b C33 116.1(11) . .
N6a C34a H34A 109.5 . .
N6a C34a H34B 109.5 . .
H34Aa C34a H34B 109.5 . .
N6a C34a H34C 109.5 . .
H34Aa C34a H34C 109.5 . .
H34Ba C34a H34C 109.5 . .
O24a N6a O23 105.7(12) . .
O24a N6a C34 129.7(12) . .
O23a N6a C34 119.8(12) . .
N7a C37a H37A 109.5 . .
N7a C37a H37B 109.5 . .
H37Aa C37a H37B 109.5 . .
N7a C37a H37C 109.5 . .
H37Aa C37a H37C 109.5 . .
H37Ba C37a H37C 109.5 . .
O26a N7a O25 117.9(14) . .
O26a N7a C37 121.8(16) . .
O25a N7a C37 116.0(13) . .
N8a C38a H38A 109.5 . .
N8a C38a H38B 109.5 . .
H38Aa C38a H38B 109.5 . .
N8a C38a H38C 109.5 . .
H38Aa C38a H38C 109.5 . .
H38Ba C38a H38C 109.5 . .
O28a N8a O27 118.0(16) . .
O28a N8a C38 126.8(17) . .
O27a N8a C38 114.5(15) . .
N9b C39b H39A 109.5 . .
N9b C39b H39B 109.5 . .
H39Ab C39b H39B 109.5 . .
N9b C39b H39C 109.5 . .
H39Ab C39b H39C 109.5 . .
H39Bb C39b H39C 109.5 . .
O30b N9b O29 117.9(15) . .
O30b N9b C39 121.6(17) . .
O29b N9b C39 115.0(15) . .
N10b C40b H40A 109.5 . .
N10b C40b H40B 109.5 . .
H40Ab C40b H40B 109.5 . .
N10b C40b H40C 109.5 . .
H40Ab C40b H40C 109.5 . .
H40Bb C40b H40C 109.5 . .
O32b N10b O31 117.2(14) . .
O32b N10b C40 123.2(15) . .
O31b N10b C40 118.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
MN1 O17 1.908(4) .
MN1 O6 1.919(4) .
MN1 O3 1.925(4) 3_666
MN1 O4 1.938(4) 3_666
MN1 O1 2.110(4) .
MN1 O5 2.129(3) .
MN1 MN2 2.8427(11) 3_666
MN1 MN3 2.9495(11) .
MN1 MN3 2.9764(11) 3_666
MN2 O3 1.908(4) .
MN2 O4 1.910(4) .
MN2 O13 1.935(4) .
MN2 O10 1.942(4) .
MN2 O2 2.189(4) 3_666
MN2 O5 2.298(3) .
MN2 MN1 2.8428(11) 3_666
MN2 MN3 3.0427(11) .
MN2 MN3 3.0591(11) 3_666
MN3 O7 1.903(4) 3_666
MN3 O16 1.911(5) .
MN3 O5 1.917(3) .
MN3 O4 1.929(3) .
MN3 O3 1.932(3) 3_666
MN3 O5 1.985(4) 3_666
MN3 MN3 2.9262(16) 3_666
MN3 MN1 2.9765(11) 3_666
MN3 MN2 3.0591(11) 3_666
V1 O8 1.627(4) .
V1 O6 1.708(4) .
V1 O7 1.722(4) .
V1 O9 1.821(4) .
V2 O11 1.608(4) .
V2 O10 1.697(4) .
V2 O9 1.775(4) .
V2 O12 1.795(5) .
V3 O14 1.619(4) .
V3 O13 1.703(4) .
V3 O15 1.764(4) .
V3 O12 1.806(5) .
V4 O18 1.608(5) .
V4 O17 1.713(4) .
V4 O16 1.726(4) .
V4 O15 1.827(4) .
O1 C1 1.263(8) .
O2 C1 1.261(7) .
O2 MN2 2.189(4) 3_666
O3 MN1 1.925(4) 3_666
O3 MN3 1.932(3) 3_666
O4 MN1 1.938(4) 3_666
O5 MN3 1.985(4) 3_666
O7 MN3 1.903(4) 3_666
C1 C2B 1.47(2) .
C1 C2 1.56(2) .
C2a C7 1.364(16) .
C2a C3 1.396(15) .
C3a C4 1.386(17) .
C3a H3 0.9500 .
C4a C5 1.31(2) .
C4a H4 0.9500 .
C5a C6 1.405(19) .
C5a H5 0.9500 .
C6a C7 1.392(14) .
C6a H6 0.9500 .
C7a H7 0.9500 .
C2Bb C7B 1.364(16) .
C2Bb C3B 1.399(15) .
C3Bb C4B 1.384(17) .
C3Bb H3B 0.9500 .
C4Bb C5B 1.31(2) .
C4Bb H4B 0.9500 .
C5Bb C6B 1.39(2) .
C5Bb H5B 0.9500 .
C6Bb C7B 1.399(15) .
C6Bb H6B 0.9500 .
C7Bb H7B 0.9500 .
N1a C8 1.520(10) .
N1a C10 1.523(10) .
N1a C12 1.527(9) .
N1a C14 1.533(10) .
C8a C9 1.524(11) .
C8a H8A 0.9900 .
C8a H8B 0.9900 .
C9a H9A 0.9800 .
C9a H9B 0.9800 .
C9a H9C 0.9800 .
C10a C11 1.516(12) .
C10a H10A 0.9900 .
C10a H10B 0.9900 .
C11a H11A 0.9800 .
C11a H11B 0.9800 .
C11a H11C 0.9800 .
C12a C13 1.517(12) .
C12a H12A 0.9900 .
C12a H12B 0.9900 .
C13a H13A 0.9800 .
C13a H13B 0.9800 .
C13a H13C 0.9800 .
C14a C15 1.517(13) .
C14a H14A 0.9900 .
C14a H14B 0.9900 .
C15a H15A 0.9800 .
C15a H15B 0.9800 .
C15a H15C 0.9800 .
N1Bb C8B 1.520(10) .
N1Bb C10B 1.523(10) .
N1Bb C12B 1.528(9) .
N1Bb C14B 1.533(10) .
C8Bb C9B 1.524(11) .
C8Bb H8B1 0.9900 .
C8Bb H8B2 0.9900 .
C9Bb H9B1 0.9800 .
C9Bb H9B2 0.9800 .
C9Bb H9B3 0.9800 .
C10Bb C11B 1.515(12) .
C10Bb H10C 0.9900 .
C10Bb H10D 0.9900 .
C11Bb H11D 0.9800 .
C11Bb H11E 0.9800 .
C11Bb H11F 0.9800 .
C12Bb C13B 1.515(12) .
C12Bb H12C 0.9900 .
C12Bb H12D 0.9900 .
C13Bb H13D 0.9800 .
C13Bb H13E 0.9800 .
C13Bb H13F 0.9800 .
C14Bb C15B 1.516(13) .
C14Bb H14C 0.9900 .
C14Bb H14D 0.9900 .
C15Bb H15D 0.9800 .
C15Bb H15E 0.9800 .
C15Bb H15F 0.9800 .
N2a C18 1.49(2) .
N2a C20 1.507(19) .
N2a C22 1.507(16) .
N2a C16 1.536(19) .
C16a C17 1.555(16) .
C16a H16A 0.9900 .
C16a H16B 0.9900 .
C17a H17A 0.9800 .
C17a H17B 0.9800 .
C17a H17C 0.9800 .
C18a C19 1.51(3) .
C18a H18A 0.9900 .
C18a H18B 0.9900 .
C19a H19A 0.9800 .
C19a H19B 0.9800 .
C19a H19C 0.9800 .
C20a C21 1.515(19) .
C20a H20A 0.9900 .
C20a H20B 0.9900 .
C21a H21A 0.9800 .
C21a H21B 0.9800 .
C21a H21C 0.9800 .
C22a C23 1.500(18) .
C22a H22A 0.9900 .
C22a H22B 0.9900 .
C23a H23A 0.9800 .
C23a H23B 0.9800 .
C23a H23C 0.9800 .
N2Bb C22B 1.50(2) .
N2Bb C16B 1.51(3) .
N2Bb C18B 1.53(3) .
N2Bb C20B 1.58(3) .
C16Bb C17B 1.58(3) .
C16Bb H16C 0.9900 .
C16Bb H16D 0.9900 .
C17Bb H17D 0.9800 .
C17Bb H17E 0.9800 .
C17Bb H17F 0.9800 .
C18Bb C19B 1.47(3) .
C18Bb H18C 0.9900 .
C18Bb H18D 0.9900 .
C19Bb H19D 0.9800 .
C19Bb H19E 0.9800 .
C19Bb H19F 0.9800 .
C20Bb C21B 1.59(3) .
C20Bb H20C 0.9900 .
C20Bb H20D 0.9900 .
C21Bb H21D 0.9800 .
C21Bb H21E 0.9800 .
C21Bb H21F 0.9800 .
C22Bb C23B 1.52(3) .
C22Bb H22C 0.9900 .
C22Bb H22D 0.9900 .
C23Bb H23D 0.9800 .
C23Bb H23E 0.9800 .
C23Bb H23F 0.9800 .
N3a C30 1.50(3) .
N3a C24 1.50(3) .
N3a C28 1.56(3) .
N3a C26 1.57(3) .
C24a C25 1.60(3) .
C24a H24A 0.9900 .
C24a H24B 0.9900 .
C25a H25A 0.9800 .
C25a H25B 0.9800 .
C25a H25C 0.9800 .
C26a C27 1.47(3) .
C26a H26A 0.9900 .
C26a H26B 0.9900 .
C27a H27A 0.9800 .
C27a H27B 0.9800 .
C27a H27C 0.9800 .
C28a C29 1.60(3) .
C28a H28A 0.9900 .
C28a H28B 0.9900 .
C29a H29A 0.9800 .
C29a H29B 0.9800 .
C29a H29C 0.9800 .
C30a C31 1.51(3) .
C30a H30A 0.9900 .
C30a H30B 0.9900 .
C31a H31A 0.9800 .
C31a H31B 0.9800 .
C31a H31C 0.9800 .
N3Bb C26B 1.45(4) .
N3Bb C28B 1.47(4) .
N3Bb C24B 1.52(4) .
N3Bb C30B 1.53(3) .
C24Bb C25B 1.44(4) .
C24Bb H24C 0.9900 .
C24Bb H24D 0.9900 .
C25Bb H25D 0.9800 .
C25Bb H25E 0.9800 .
C25Bb H25F 0.9800 .
C26Bb C27B 1.56(3) .
C26Bb H26C 0.9900 .
C26Bb H26D 0.9900 .
C27Bb H27D 0.9800 .
C27Bb H27E 0.9800 .
C27Bb H27F 0.9800 .
C28Bb C29B 1.46(4) .
C28Bb H28C 0.9900 .
C28Bb H28D 0.9900 .
C29Bb H29D 0.9800 .
C29Bb H29E 0.9800 .
C29Bb H29F 0.9800 .
C30Bb C31B 1.45(4) .
C30Bb H30C 0.9900 .
C30Bb H30D 0.9900 .
C31Bb H31D 0.9800 .
C31Bb H31E 0.9800 .
C31Bb H31F 0.9800 .
C32 N4 1.416(10) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
N4 O20 1.071(11) .
N4 O19 1.311(12) .
C33b N5 1.442(15) .
C33b H33A 0.9800 .
C33b H33B 0.9800 .
C33b H33C 0.9800 .
N5b O21 1.174(14) .
N5b O22 1.233(14) .
C34a N6 1.340(14) .
C34a H34A 0.9800 .
C34a H34B 0.9800 .
C34a H34C 0.9800 .
N6a O24 1.141(13) .
N6a O23 1.230(18) .
C37a N7 1.407(12) .
C37a H37A 0.9800 .
C37a H37B 0.9800 .
C37a H37C 0.9800 .
N7a O26 1.078(12) .
N7a O25 1.315(13) .
C38a N8 1.407(13) .
C38a H38A 0.9800 .
C38a H38B 0.9800 .
C38a H38C 0.9800 .
N8a O28 1.069(12) .
N8a O27 1.321(13) .
C39b N9 1.419(13) .
C39b H39A 0.9800 .
C39b H39B 0.9800 .
C39b H39C 0.9800 .
N9b O30 1.078(12) .
N9b O29 1.317(13) .
C40b N10 1.403(12) .
C40b H40A 0.9800 .
C40b H40B 0.9800 .
C40b H40C 0.9800 .
N10b O32 1.069(12) .
N10b O31 1.309(13) .
