#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:51:16 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/15/7041571.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_7041571
loop_
_publ_author_name
'Wang, Kai'
'Xia, Bin'
'Wang, Qing-Lun'
'Ma, Yue'
'Liao, Dai-Zheng'
'Tang, Jinkui'
_publ_section_title
;
 Slow magnetic relaxation based on the anisotropic Ising-type magnetic
 coupling between the Mo(III) and Mn(II) centers.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1042
_journal_page_last               1046
_journal_paper_doi               10.1039/c6dt03676g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C74 H90 Mn4 Mo2 N34 O25'
_chemical_formula_weight         2267.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.968(6)
_cell_length_b                   19.020(4)
_cell_length_c                   20.323(4)
_cell_measurement_reflns_used    77251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.47
_cell_volume                     11097(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75531
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.815
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1320
_refine_ls_number_reflns         13516
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.1017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1261P)²+189.2859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2652
_refine_ls_wR_factor_ref         0.2881
_reflns_number_gt                10516
_reflns_number_total             13516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03676g2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041569--7041571.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7041571
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.07092(3) 0.20406(5) 0.30110(4) 0.0235(3) Uani 1 1 d .
Mo2 Mo 0.43493(4) 0.19600(5) 0.77406(4) 0.0278(3) Uani 1 1 d .
Mn2 Mn -0.00654(6) -0.05751(9) 0.31012(7) 0.0284(5) Uani 1 1 d .
Mn3 Mn 0.47817(6) 0.44436(9) 0.69102(8) 0.0297(5) Uani 1 1 d .
Mn1 Mn 0.15358(6) 0.15833(11) 0.09629(8) 0.0372(5) Uani 1 1 d .
Mn4 Mn 0.35453(8) 0.33799(11) 0.95139(9) 0.0443(6) Uani 1 1 d U
N22 N 0.0117(4) -0.0752(5) 0.2053(4) 0.038(3) Uani 1 1 d .
N25 N 0.4573(3) 0.4553(5) 0.5814(4) 0.030(2) Uani 1 1 d .
N33 N 0.3478(4) 0.2187(6) 0.9714(5) 0.042(3) Uani 1 1 d .
N8 N 0.4351(3) 0.3472(6) 0.6956(5) 0.033(2) Uani 1 1 d .
N20 N 0.0135(4) -0.0970(5) 0.4141(4) 0.037(3) Uani 1 1 d .
N27 N 0.4637(4) 0.4949(6) 0.7897(5) 0.044(3) Uani 1 1 d .
N3 N 0.0345(4) 0.0435(5) 0.3263(4) 0.033(2) Uani 1 1 d .
N15 N 0.2306(4) 0.1396(7) 0.1277(5) 0.053(3) Uani 1 1 d .
N30 N 0.3201(5) 0.4309(7) 0.8975(6) 0.055(3) Uani 1 1 d .
C55 C 0.4229(4) 0.4976(6) 0.5580(6) 0.033(3) Uani 1 1 d .
N19 N 0.1717(4) 0.0490(6) 0.0686(5) 0.051(3) Uani 1 1 d .
N12 N 0.3544(4) 0.1161(6) 0.8434(6) 0.052(3) Uani 1 1 d .
N1 N 0.1306(3) 0.1294(5) 0.1935(5) 0.034(2) Uani 1 1 d .
C59 C 0.4805(4) 0.4174(6) 0.5404(5) 0.031(3) Uani 1 1 d .
C3 C 0.0461(4) 0.0989(6) 0.3196(5) 0.027(3) Uani 1 1 d .
C8 C 0.4340(4) 0.2941(7) 0.7214(5) 0.032(3) Uani 1 1 d .
N28 N 0.5298(4) 0.3885(6) 0.7711(5) 0.046(3) Uani 1 1 d .
N34 N 0.2851(4) 0.3017(7) 0.8980(5) 0.050(3) Uani 1 1 d U
N13 N 0.3920(5) 0.3108(6) 0.8693(6) 0.056(3) Uani 1 1 d .
N4 N 0.1430(4) 0.1357(6) 0.4235(6) 0.050(3) Uani 1 1 d .
C64 C 0.4241(5) 0.2410(8) 1.0328(6) 0.048(4) Uani 1 1 d .
H64A H 0.4455 0.2283 1.0718 0.058 Uiso 1 1 calc R
H64B H 0.4382 0.2282 0.9938 0.058 Uiso 1 1 calc R
N16 N 0.1923(4) 0.2570(6) 0.1463(5) 0.049(3) Uani 1 1 d .
N2 N -0.0225(4) 0.1729(7) 0.1928(7) 0.062(4) Uani 1 1 d .
N21 N 0.0612(4) -0.1204(5) 0.3185(5) 0.040(3) Uani 1 1 d .
C1 C 0.1107(4) 0.1565(6) 0.2335(5) 0.027(3) Uani 1 1 d .
N23 N -0.0610(4) 0.0080(5) 0.2440(5) 0.040(3) Uani 1 1 d .
N29 N 0.5282(3) 0.3836(5) 0.6368(4) 0.031(2) Uani 1 1 d .
N18 N 0.0887(4) 0.1195(7) 0.0295(5) 0.057(3) Uani 1 1 d .
N31 N 0.3995(5) 0.4397(6) 0.9736(6) 0.054(3) Uani 1 1 d .
N17 N 0.0984(4) 0.2453(7) 0.1006(6) 0.056(3) Uani 1 1 d .
C38 C -0.0550(5) -0.0385(7) 0.4369(7) 0.050(4) Uani 1 1 d .
C35 C -0.0617(5) -0.0171(8) 0.1753(6) 0.051(4) Uani 1 1 d .
H35A H -0.0761 -0.0632 0.1703 0.061 Uiso 1 1 calc R
H35B H -0.0795 0.0150 0.1447 0.061 Uiso 1 1 calc R
N9 N 0.5181(4) 0.1701(6) 0.6779(5) 0.041(3) Uani 1 1 d .
C53 C 0.4021(4) 0.5367(6) 0.6094(6) 0.036(3) Uani 1 1 d .
C7 C 0.0583(4) 0.2952(6) 0.2401(5) 0.024(2) Uani 1 1 d U
N5 N 0.0022(6) 0.2888(7) 0.3910(6) 0.075(5) Uani 1 1 d .
C11 C 0.4615(4) 0.0931(6) 0.7977(5) 0.026(3) Uani 1 1 d U
C5 C 0.0260(5) 0.2553(7) 0.3622(6) 0.040(3) Uani 1 1 d .
C28 C 0.3041(5) 0.1764(8) 0.1761(6) 0.045(3) Uani 1 1 d .
H28 H 0.3225 0.2120 0.1972 0.054 Uiso 1 1 calc R
C14 C 0.4950(5) 0.2289(7) 0.8421(6) 0.042(3) Uani 1 1 d .
C46 C 0.5189(4) 0.3736(6) 0.5746(6) 0.036(3) Uani 1 1 d .
C70 C 0.2831(5) 0.4189(8) 0.8594(7) 0.050(4) Uani 1 1 d U
C9 C 0.4886(4) 0.1799(6) 0.7091(5) 0.030(3) Uani 1 1 d .
C2 C 0.0099(5) 0.1837(6) 0.2298(6) 0.039(3) Uani 1 1 d .
C6 C 0.1207(5) 0.2842(7) 0.3387(6) 0.044(3) Uani 1 1 d .
N24 N -0.0599(4) -0.0206(5) 0.3756(5) 0.036(3) Uani 1 1 d .
C4 C 0.1166(5) 0.1608(6) 0.3821(6) 0.037(3) Uani 1 1 d .
N26 N 0.4129(3) 0.5152(5) 0.6685(5) 0.036(2) Uani 1 1 d .
C56 C 0.4087(4) 0.5041(7) 0.4901(6) 0.037(3) Uani 1 1 d .
H56 H 0.3843 0.5338 0.4737 0.044 Uiso 1 1 calc R
C21 C 0.0862(5) 0.0418(7) 0.0387(7) 0.054(4) Uani 1 1 d .
H21A H 0.0623 0.0220 0.0060 0.064 Uiso 1 1 calc R
H21B H 0.0784 0.0312 0.0826 0.064 Uiso 1 1 calc R
C66 C 0.2991(5) 0.2012(8) 0.9717(7) 0.056(4) Uani 1 1 d .
H66A H 0.2877 0.2225 1.0098 0.067 Uiso 1 1 calc R
H66B H 0.2953 0.1507 0.9743 0.067 Uiso 1 1 calc R
C45 C 0.5450(5) 0.3229(7) 0.5364(7) 0.044(3) Uani 1 1 d .
H45A H 0.5768 0.3379 0.5384 0.067 Uiso 1 1 calc R
H45B H 0.5308 0.3215 0.4910 0.067 Uiso 1 1 calc R
H45C H 0.5440 0.2769 0.5556 0.067 Uiso 1 1 calc R
C61 C 0.3833(7) 0.4973(10) 0.9523(8) 0.067(5) Uani 1 1 d .
C22 C 0.1338(5) 0.0098(8) 0.0305(7) 0.061(4) Uani 1 1 d .
H22A H 0.1348 -0.0387 0.0454 0.073 Uiso 1 1 calc R
H22B H 0.1379 0.0102 -0.0160 0.073 Uiso 1 1 calc R
C32 C 0.0817(5) -0.1291(7) 0.2576(7) 0.055(4) Uani 1 1 d .
H32A H 0.0743 -0.1753 0.2389 0.066 Uiso 1 1 calc R
H32B H 0.1153 -0.1248 0.2667 0.066 Uiso 1 1 calc R
C26 C 0.2944(5) 0.0592(9) 0.1296(8) 0.057(4) Uani 1 1 d .
H26 H 0.3058 0.0151 0.1203 0.069 Uiso 1 1 calc R
C47 C 0.5647(4) 0.3455(7) 0.6770(6) 0.040(3) Uani 1 1 d .
H47A H 0.5928 0.3457 0.6560 0.048 Uiso 1 1 calc R
H47B H 0.5553 0.2970 0.6822 0.048 Uiso 1 1 calc R
C49 C 0.5320(5) 0.4291(7) 0.8333(6) 0.051(4) Uani 1 1 d .
H49A H 0.5509 0.4708 0.8307 0.061 Uiso 1 1 calc R
H49B H 0.5461 0.4008 0.8704 0.061 Uiso 1 1 calc R
C57 C 0.4319(5) 0.4653(7) 0.4487(6) 0.043(3) Uani 1 1 d .
H57 H 0.4231 0.4688 0.4031 0.051 Uiso 1 1 calc R
C43 C 0.0619(7) -0.1655(9) 0.4916(8) 0.073(6) Uani 1 1 d .
H43 H 0.0878 -0.1942 0.5018 0.087 Uiso 1 1 calc R
C40 C -0.0141(6) -0.0816(7) 0.4601(6) 0.049(4) Uani 1 1 d .
N14 N 0.5282(5) 0.2450(7) 0.8752(6) 0.066(4) Uani 1 1 d .
C10 C 0.3893(5) 0.1586(8) 0.6935(6) 0.052(4) Uani 1 1 d .
C16 C 0.2336(5) 0.2538(8) 0.1698(7) 0.050(4) Uani 1 1 d .
C17 C 0.1611(5) 0.3161(8) 0.1536(7) 0.059(4) Uani 1 1 d .
H17A H 0.1776 0.3599 0.1493 0.071 Uiso 1 1 calc R
H17B H 0.1514 0.3149 0.1975 0.071 Uiso 1 1 calc R
C18 C 0.1189(5) 0.3132(8) 0.1018(7) 0.057(4) Uani 1 1 d .
H18A H 0.0964 0.3481 0.1117 0.069 Uiso 1 1 calc R
H18B H 0.1278 0.3238 0.0586 0.069 Uiso 1 1 calc R
N10 N 0.3640(5) 0.1360(10) 0.6503(6) 0.091(6) Uani 1 1 d .
C58 C 0.4679(5) 0.4212(6) 0.4723(5) 0.036(3) Uani 1 1 d .
H58 H 0.4833 0.3948 0.4434 0.043 Uiso 1 1 calc R
C36 C -0.1053(5) -0.0009(8) 0.2707(7) 0.052(4) Uani 1 1 d .
H36A H -0.1157 -0.0492 0.2653 0.062 Uiso 1 1 calc R
H36B H -0.1289 0.0292 0.2468 0.062 Uiso 1 1 calc R
C74 C 0.3406(6) 0.4945(7) 0.9064(8) 0.057(4) Uani 1 1 d .
C23 C 0.2136(5) 0.0298(9) 0.0752(7) 0.053(4) Uani 1 1 d .
N32 N 0.4156(4) 0.3146(7) 1.0326(6) 0.051(3) Uani 1 1 d .
C31 C 0.0772(5) -0.1510(7) 0.3724(7) 0.047(4) Uani 1 1 d .
C51 C 0.4146(5) 0.5097(8) 0.7854(6) 0.053(4) Uani 1 1 d .
H51A H 0.4086 0.5355 0.8246 0.063 Uiso 1 1 calc R
H51B H 0.3974 0.4659 0.7840 0.063 Uiso 1 1 calc R
C25 C 0.2481(5) 0.0772(7) 0.1128(6) 0.042(3) Uani 1 1 d .
C34 C -0.0134(5) -0.0209(7) 0.1612(6) 0.046(4) Uani 1 1 d .
H34A H 0.0016 0.0244 0.1692 0.056 Uiso 1 1 calc R
H34B H -0.0129 -0.0333 0.1150 0.056 Uiso 1 1 calc R
C65 C 0.3794(5) 0.2028(8) 1.0329(6) 0.048(4) Uani 1 1 d .
H65A H 0.3853 0.1526 1.0358 0.058 Uiso 1 1 calc R
H65B H 0.3649 0.2168 1.0712 0.058 Uiso 1 1 calc R
C71 C 0.2608(7) 0.4722(13) 0.8160(9) 0.091(6) Uani 1 1 d .
H71 H 0.2346 0.4636 0.7852 0.109 Uiso 1 1 calc R
C44 C 0.0503(5) -0.1380(7) 0.4283(6) 0.048(4) Uani 1 1 d .
C67 C 0.2717(5) 0.2301(10) 0.9059(7) 0.065(5) Uani 1 1 d .
H67A H 0.2788 0.2023 0.8685 0.078 Uiso 1 1 calc R
H67B H 0.2384 0.2273 0.9077 0.078 Uiso 1 1 calc R
C63 C 0.4556(6) 0.3595(10) 1.0209(7) 0.068(5) Uani 1 1 d .
H63A H 0.4815 0.3515 1.0557 0.082 Uiso 1 1 calc R
H63B H 0.4657 0.3472 0.9788 0.082 Uiso 1 1 calc R
C52 C 0.3984(5) 0.5520(7) 0.7248(6) 0.047(3) Uani 1 1 d .
H52A H 0.3647 0.5566 0.7193 0.056 Uiso 1 1 calc R
H52B H 0.4120 0.5986 0.7286 0.056 Uiso 1 1 calc R
C68 C 0.2625(5) 0.3470(11) 0.8559(6) 0.063(5) Uani 1 1 d U
C33 C 0.0625(5) -0.0737(7) 0.2100(6) 0.049(4) Uani 1 1 d .
H33A H 0.0742 -0.0280 0.2253 0.059 Uiso 1 1 calc R
H33B H 0.0720 -0.0824 0.1667 0.059 Uiso 1 1 calc R
C69 C 0.2205(6) 0.3274(14) 0.8137(8) 0.101(7) Uani 1 1 d U
H69A H 0.2144 0.2783 0.8193 0.151 Uiso 1 1 calc R
H69B H 0.2242 0.3364 0.7682 0.151 Uiso 1 1 calc R
H69C H 0.1948 0.3545 0.8255 0.151 Uiso 1 1 calc R
C39 C -0.0887(6) -0.0196(9) 0.4846(7) 0.074(6) Uani 1 1 d .
H39A H -0.1128 0.0100 0.4626 0.112 Uiso 1 1 calc R
H39B H -0.0724 0.0049 0.5220 0.112 Uiso 1 1 calc R
H39C H -0.1023 -0.0617 0.4996 0.112 Uiso 1 1 calc R
N6 N 0.1453(5) 0.3274(7) 0.3622(7) 0.065(4) Uani 1 1 d .
C29 C 0.2582(5) 0.1854(8) 0.1583(6) 0.047(4) Uani 1 1 d .
C37 C -0.0982(5) 0.0184(8) 0.3432(8) 0.057(4) Uani 1 1 d .
H37A H -0.0920 0.0684 0.3482 0.068 Uiso 1 1 calc R
H37B H -0.1261 0.0077 0.3629 0.068 Uiso 1 1 calc R
C72 C 0.2815(8) 0.5366(11) 0.8242(12) 0.091(7) Uani 1 1 d .
H72 H 0.2677 0.5736 0.7990 0.109 Uiso 1 1 calc R
C60 C 0.4037(9) 0.5678(9) 0.9709(9) 0.105(8) Uani 1 1 d .
H60A H 0.4258 0.5636 1.0104 0.157 Uiso 1 1 calc R
H60B H 0.3794 0.5997 0.9789 0.157 Uiso 1 1 calc R
H60C H 0.4191 0.5855 0.9353 0.157 Uiso 1 1 calc R
C62 C 0.4423(6) 0.4327(12) 1.0204(7) 0.082(6) Uani 1 1 d .
H62A H 0.4667 0.4618 1.0064 0.099 Uiso 1 1 calc R
H62B H 0.4369 0.4474 1.0644 0.099 Uiso 1 1 calc R
C12 C 0.3839(5) 0.1446(7) 0.8207(6) 0.038(3) Uani 1 1 d .
C48 C 0.5732(5) 0.3810(8) 0.7433(6) 0.052(4) Uani 1 1 d .
H48A H 0.5950 0.3534 0.7732 0.063 Uiso 1 1 calc R
H48B H 0.5868 0.4270 0.7384 0.063 Uiso 1 1 calc R
C41 C -0.0046(7) -0.1075(9) 0.5241(7) 0.070(6) Uani 1 1 d .
H41 H -0.0238 -0.0971 0.5560 0.084 Uiso 1 1 calc R
C19 C 0.0599(5) 0.2324(8) 0.0509(7) 0.054(4) Uani 1 1 d .
H19A H 0.0666 0.2509 0.0087 0.065 Uiso 1 1 calc R
H19B H 0.0326 0.2564 0.0625 0.065 Uiso 1 1 calc R
C42 C 0.0337(8) -0.1488(10) 0.5386(7) 0.079(6) Uani 1 1 d U
H42 H 0.0411 -0.1662 0.5815 0.095 Uiso 1 1 calc R
C20 C 0.0504(6) 0.1575(10) 0.0444(8) 0.072(5) Uani 1 1 d .
H20A H 0.0413 0.1400 0.0856 0.086 Uiso 1 1 calc R
H20B H 0.0245 0.1500 0.0096 0.086 Uiso 1 1 calc R
C13 C 0.4056(5) 0.2693(7) 0.8332(6) 0.045(3) Uani 1 1 d .
C15 C 0.2597(6) 0.3103(9) 0.2085(10) 0.081(5) Uani 1 1 d .
H15A H 0.2741 0.3402 0.1791 0.121 Uiso 1 1 calc R
H15B H 0.2832 0.2899 0.2405 0.121 Uiso 1 1 calc R
H15C H 0.2387 0.3375 0.2310 0.121 Uiso 1 1 calc R
C50 C 0.4840(5) 0.4494(7) 0.8438(6) 0.048(4) Uani 1 1 d .
H50A H 0.4650 0.4076 0.8454 0.058 Uiso 1 1 calc R
H50B H 0.4849 0.4740 0.8858 0.058 Uiso 1 1 calc R
C24 C 0.2309(7) -0.0367(9) 0.0462(9) 0.076(5) Uani 1 1 d .
H24A H 0.2055 -0.0596 0.0194 0.114 Uiso 1 1 calc R
H24B H 0.2435 -0.0675 0.0815 0.114 Uiso 1 1 calc R
H24C H 0.2547 -0.0252 0.0193 0.114 Uiso 1 1 calc R
C27 C 0.3232(6) 0.1118(10) 0.1618(8) 0.070(5) Uani 1 1 d .
H27 H 0.3549 0.1035 0.1736 0.084 Uiso 1 1 calc R
C54 C 0.3718(6) 0.5988(8) 0.5895(8) 0.064(4) Uani 1 1 d .
H54A H 0.3467 0.6004 0.6160 0.096 Uiso 1 1 calc R
H54B H 0.3592 0.5948 0.5435 0.096 Uiso 1 1 calc R
H54C H 0.3899 0.6411 0.5962 0.096 Uiso 1 1 calc R
C73 C 0.3209(8) 0.5507(11) 0.8666(11) 0.092(6) Uani 1 1 d .
H73 H 0.3342 0.5953 0.8692 0.110 Uiso 1 1 calc R
C30 C 0.1183(6) -0.1997(9) 0.3812(10) 0.078(5) Uani 1 1 d .
H30A H 0.1321 -0.2014 0.3409 0.118 Uiso 1 1 calc R
H30B H 0.1082 -0.2460 0.3917 0.118 Uiso 1 1 calc R
H30C H 0.1408 -0.1830 0.4167 0.118 Uiso 1 1 calc R
O2 O 0.3111(3) 0.3697(6) 1.0314(4) 0.052(3) Uani 1 1 d .
H2 H 0.2977 0.3351 1.0435 0.078 Uiso 1 1 calc R
N7 N 0.0494(3) 0.3460(5) 0.2104(4) 0.030(2) Uani 1 1 d .
N11 N 0.4770(3) 0.0384(5) 0.8082(5) 0.035(2) Uani 1 1 d .
O1 O 0.1771(4) 0.2059(5) 0.0042(5) 0.058(3) Uani 1 1 d .
H1 H 0.1764 0.1758 -0.0248 0.087 Uiso 1 1 calc R
O3 O 0.1659(4) 0.9051(5) 0.8888(5) 0.063(3) Uani 1 1 d .
O4 O 0.9204(4) 0.1318(6) 0.0744(5) 0.067(3) Uani 1 1 d .
O5 O 0.1678(4) 0.9904(5) 0.2306(6) 0.070(3) Uani 1 1 d .
O6 O 0.9286(4) 0.3476(7) 0.4464(5) 0.086(4) Uani 1 1 d .
O7 O 0.1985(4) 0.4582(5) 0.3633(7) 0.081(4) Uani 1 1 d .
O8 O 0.2930(4) 0.0282(7) 0.9075(6) 0.085(4) Uani 1 1 d .
O9 O 0.6531(4) 0.2402(7) 0.5570(8) 0.107(5) Uani 1 1 d .
O10 O 0.1449(4) 0.9910(6) 0.3642(6) 0.074(3) Uani 1 1 d .
O11 O 0.2162(4) 0.1573(9) 0.5183(5) 0.097(4) Uani 1 1 d .
O12 O 0.6140(4) 0.1859(6) 0.6635(8) 0.098(5) Uani 1 1 d .
O13 O 0.2090(5) 0.9196(8) 0.4585(8) 0.114(5) Uani 1 1 d .
O14 O 0.7464(5) 0.1921(7) 0.5855(9) 0.117(6) Uani 1 1 d .
O15 O 0.2819(6) 0.5133(9) 0.0296(8) 0.120(5) Uani 1 1 d .
O16 O 0.1955(7) 0.8642(8) 0.1915(11) 0.154(8) Uani 1 1 d .
O18 O 0.3240(6) 0.0158(9) 0.7364(8) 0.126(5) Uani 1 1 d .
O19 O 0.2324(6) 0.8207(9) 0.9557(12) 0.161(8) Uani 1 1 d .
O20 O 0.9084(7) 0.1897(9) 0.2910(9) 0.054(5) Uani 0.50 1 d P
O21 O 0.6168(5) 0.2890(9) 0.9221(11) 0.150(8) Uani 1 1 d .
O22 O 0.2168(7) 0.6157(11) 0.1937(10) 0.067(6) Uani 0.50 1 d P
O23 O 0.3167(6) 0.8832(9) 0.9126(15) 0.091(10) Uani 0.50 1 d P
O24 O 0.8662(8) 0.2776(13) 0.3761(11) 0.078(7) Uani 0.50 1 d P
O25 O 0.1747(9) 0.6686(10) 0.2799(9) 0.069(6) Uani 0.50 1 d P
O26 O 0.2126(8) 0.4643(15) 0.0982(12) 0.086(8) Uani 0.50 1 d P
O27 O 0.2329(9) 0.7835(13) 0.2894(13) 0.088(7) Uani 0.50 1 d P
O28 O 0.1865(10) 0.6622(18) 0.0685(11) 0.117(12) Uani 0.50 1 d P
O29 O 0.3469(9) 0.569(2) 0.1122(12) 0.124(12) Uani 0.50 1 d P
O32 O 0.6655(12) 0.2460(16) 0.772(3) 0.21(3) Uani 0.50 1 d P
O30 O 0.269(2) 0.827(4) 0.137(5) 0.57(10) Uani 0.50 1 d P
O31 O 0.6922(8) 0.3704(15) 0.743(2) 0.22(3) Uani 0.50 1 d P
H101 H 0.2335 0.7962 0.3395 0.00(2) Uiso 1 1 d R
H102 H 0.2261 0.5625 0.2007 0.02(3) Uiso 1 1 d R
H100 H 0.2025 0.7704 0.2719 0.08(6) Uiso 1 1 d R
H103 H 0.8505 0.2442 0.4024 0.02(3) Uiso 1 1 d 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'
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'
Mo Mo -1.6832 0.6857 '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
C1 Mo1 C4 90.0(4) . .
C1 Mo1 C7 92.1(4) . .
C4 Mo1 C7 143.3(4) . .
C1 Mo1 C5 174.8(4) . .
C4 Mo1 C5 95.2(4) . .
C7 Mo1 C5 84.1(4) . .
C1 Mo1 C2 87.5(5) . .
C4 Mo1 C2 144.4(4) . .
C7 Mo1 C2 72.3(4) . .
C5 Mo1 C2 88.0(5) . .
C1 Mo1 C6 97.8(5) . .
C4 Mo1 C6 71.6(5) . .
C7 Mo1 C6 71.8(4) . .
C5 Mo1 C6 84.4(5) . .
C2 Mo1 C6 143.9(5) . .
C1 Mo1 C3 86.6(4) . .
C4 Mo1 C3 72.4(4) . .
C7 Mo1 C3 144.3(4) . .
C5 Mo1 C3 94.5(4) . .
C2 Mo1 C3 72.1(4) . .
C6 Mo1 C3 143.7(4) . .
C10 Mo2 C13 114.5(6) . .
C10 Mo2 C12 77.6(5) . .
C13 Mo2 C12 71.7(5) . .
C10 Mo2 C11 92.1(5) . .
C13 Mo2 C11 130.0(4) . .
C12 Mo2 C11 74.1(4) . .
C10 Mo2 C8 86.6(5) . .
C13 Mo2 C8 74.3(4) . .
C12 Mo2 C8 131.7(4) . .
C11 Mo2 C8 152.7(4) . .
C10 Mo2 C14 165.9(5) . .
C13 Mo2 C14 78.1(5) . .
C12 Mo2 C14 113.6(5) . .
C11 Mo2 C14 83.4(4) . .
C8 Mo2 C14 91.3(4) . .
C10 Mo2 C9 84.6(5) . .
C13 Mo2 C9 144.5(5) . .
C12 Mo2 C9 143.6(5) . .
C11 Mo2 C9 75.2(4) . .
C8 Mo2 C9 77.5(4) . .
C14 Mo2 C9 81.4(5) . .
N7 Mn2 N20 88.2(3) 2_545 .
N7 Mn2 N3 176.8(4) 2_545 .
N20 Mn2 N3 94.8(3) . .
N7 Mn2 N24 87.6(3) 2_545 .
N20 Mn2 N24 70.4(4) . .
N3 Mn2 N24 92.2(3) . .
N7 Mn2 N21 92.0(4) 2_545 .
N20 Mn2 N21 69.1(4) . .
N3 Mn2 N21 90.2(4) . .
N24 Mn2 N21 139.5(4) . .
N7 Mn2 N22 84.0(3) 2_545 .
N20 Mn2 N22 139.9(4) . .
N3 Mn2 N22 94.5(3) . .
N24 Mn2 N22 147.9(4) . .
N21 Mn2 N22 71.9(4) . .
N7 Mn2 N23 90.8(4) 2_545 .
N20 Mn2 N23 143.4(4) . .
N3 Mn2 N23 86.1(4) . .
N24 Mn2 N23 73.0(4) . .
N21 Mn2 N23 147.5(4) . .
N22 Mn2 N23 76.2(4) . .
N11 Mn3 N8 176.7(4) 2_656 .
N11 Mn3 N25 90.7(3) 2_656 .
N8 Mn3 N25 92.3(3) . .
N11 Mn3 N29 90.2(3) 2_656 .
N8 Mn3 N29 89.7(3) . .
N25 Mn3 N29 70.6(3) . .
N11 Mn3 N27 80.3(4) 2_656 .
N8 Mn3 N27 98.1(4) . .
N25 Mn3 N27 140.2(4) . .
N29 Mn3 N27 147.2(4) . .
N11 Mn3 N28 92.4(4) 2_656 .
N8 Mn3 N28 84.4(4) . .
N25 Mn3 N28 143.6(4) . .
N29 Mn3 N28 73.2(3) . .
N27 Mn3 N28 75.9(4) . .
N11 Mn3 N26 89.6(4) 2_656 .
N8 Mn3 N26 92.6(4) . .
N25 Mn3 N26 69.2(4) . .
N29 Mn3 N26 139.7(3) . .
N27 Mn3 N26 72.1(4) . .
N28 Mn3 N26 147.0(4) . .
N19 Mn1 N1 95.8(4) . .
N19 Mn1 N15 70.7(5) . .
N1 Mn1 N15 96.3(4) . .
N19 Mn1 O1 93.3(4) . .
N1 Mn1 O1 170.6(4) . .
N15 Mn1 O1 84.4(4) . .
N19 Mn1 N18 75.7(5) . .
N1 Mn1 N18 97.3(4) . .
N15 Mn1 N18 144.7(5) . .
O1 Mn1 N18 87.3(4) . .
N19 Mn1 N17 149.6(5) . .
N1 Mn1 N17 81.6(4) . .
N15 Mn1 N17 139.7(5) . .
O1 Mn1 N17 91.8(4) . .
N18 Mn1 N17 74.7(5) . .
N19 Mn1 N16 137.6(4) . .
N1 Mn1 N16 89.7(4) . .
N15 Mn1 N16 66.9(5) . .
O1 Mn1 N16 81.9(4) . .
N18 Mn1 N16 145.3(5) . .
N17 Mn1 N16 72.8(4) . .
N13 Mn4 N30 92.8(4) . .
N13 Mn4 N34 93.6(5) . .
N30 Mn4 N34 72.3(5) . .
N13 Mn4 O2 175.7(4) . .
N30 Mn4 O2 83.5(4) . .
N34 Mn4 O2 83.3(4) . .
N13 Mn4 N32 95.2(4) . .
N30 Mn4 N32 138.9(5) . .
N34 Mn4 N32 146.8(5) . .
O2 Mn4 N32 89.1(4) . .
N13 Mn4 N33 87.9(4) . .
N30 Mn4 N33 144.6(5) . .
N34 Mn4 N33 72.3(4) . .
O2 Mn4 N33 93.9(4) . .
N32 Mn4 N33 76.1(4) . .
N13 Mn4 N31 91.3(4) . .
N30 Mn4 N31 69.1(5) . .
N34 Mn4 N31 141.3(5) . .
O2 Mn4 N31 89.4(4) . .
N32 Mn4 N31 70.5(5) . .
N33 Mn4 N31 146.3(5) . .
C33 N22 C34 115.5(10) . .
C33 N22 Mn2 107.0(7) . .
C34 N22 Mn2 107.6(7) . .
C55 N25 C59 121.3(10) . .
C55 N25 Mn3 120.4(8) . .
C59 N25 Mn3 118.3(8) . .
C66 N33 C65 116.2(10) . .
C66 N33 Mn4 109.2(9) . .
C65 N33 Mn4 106.9(8) . .
C8 N8 Mn3 143.3(9) . .
C44 N20 C40 121.0(12) . .
C44 N20 Mn2 120.3(8) . .
C40 N20 Mn2 118.6(10) . .
C51 N27 C50 117.2(10) . .
C51 N27 Mn3 108.7(7) . .
C50 N27 Mn3 107.8(8) . .
C3 N3 Mn2 160.5(9) . .
C29 N15 C25 118.6(13) . .
C29 N15 Mn1 123.7(11) . .
C25 N15 Mn1 117.6(9) . .
C70 N30 C74 124.8(14) . .
C70 N30 Mn4 116.5(11) . .
C74 N30 Mn4 118.7(11) . .
N25 C55 C56 121.4(11) . .
N25 C55 C53 114.4(10) . .
C56 C55 C53 124.2(12) . .
C23 N19 C22 123.6(13) . .
C23 N19 Mn1 120.0(11) . .
C22 N19 Mn1 115.1(10) . .
C1 N1 Mn1 137.2(9) . .
N25 C59 C58 120.1(12) . .
N25 C59 C46 114.6(10) . .
C58 C59 C46 125.3(11) . .
N3 C3 Mo1 176.2(10) . .
N8 C8 Mo2 176.7(10) . .
C48 N28 C49 116.4(11) . .
C48 N28 Mn3 106.4(8) . .
C49 N28 Mn3 108.2(9) . .
C68 N34 C67 124.9(13) . .
C68 N34 Mn4 116.4(11) . .
C67 N34 Mn4 118.3(9) . .
C13 N13 Mn4 151.6(10) . .
N32 C64 C65 109.3(11) . .
C16 N16 C17 125.5(13) . .
C16 N16 Mn1 120.9(10) . .
C17 N16 Mn1 113.2(9) . .
C31 N21 C32 122.6(12) . .
C31 N21 Mn2 120.9(9) . .
C32 N21 Mn2 116.1(9) . .
N1 C1 Mo1 176.2(9) . .
C36 N23 C35 114.4(11) . .
C36 N23 Mn2 106.7(8) . .
C35 N23 Mn2 107.4(8) . .
C46 N29 C47 121.9(10) . .
C46 N29 Mn3 120.0(8) . .
C47 N29 Mn3 116.9(7) . .
C20 N18 C21 115.8(12) . .
C20 N18 Mn1 108.6(10) . .
C21 N18 Mn1 107.1(9) . .
C61 N31 C62 123.4(16) . .
C61 N31 Mn4 119.1(12) . .
C62 N31 Mn4 116.8(12) . .
C18 N17 C19 117.0(12) . .
C18 N17 Mn1 111.3(9) . .
C19 N17 Mn1 109.3(9) . .
N24 C38 C40 116.2(11) . .
N24 C38 C39 124.4(16) . .
C40 C38 C39 119.4(14) . .
C34 C35 N23 108.1(10) . .
N26 C53 C55 115.8(11) . .
N26 C53 C54 125.0(12) . .
C55 C53 C54 119.2(11) . .
N7 C7 Mo1 175.1(9) . .
N11 C11 Mo2 176.9(10) . .
N5 C5 Mo1 173.0(10) . .
C29 C28 C27 117.7(14) . .
N14 C14 Mo2 176.1(13) . .
N29 C46 C59 115.2(10) . .
N29 C46 C45 123.7(12) . .
C59 C46 C45 121.1(11) . .
N30 C70 C71 121.9(17) . .
N30 C70 C68 119.9(14) . .
C71 C70 C68 118.1(16) . .
N9 C9 Mo2 176.5(10) . .
N2 C2 Mo1 179.3(12) . .
N6 C6 Mo1 175.3(14) . .
C38 N24 C37 124.6(12) . .
C38 N24 Mn2 119.3(10) . .
C37 N24 Mn2 116.0(8) . .
N4 C4 Mo1 175.9(11) . .
C53 N26 C52 122.1(11) . .
C53 N26 Mn3 117.8(8) . .
C52 N26 Mn3 116.1(8) . .
C57 C56 C55 117.3(12) . .
N18 C21 C22 108.7(11) . .
N33 C66 C67 107.4(11) . .
N31 C61 C74 116.1(16) . .
N31 C61 C60 125.7(19) . .
C74 C61 C60 118.2(18) . .
N19 C22 C21 111.2(12) . .
N21 C32 C33 108.4(11) . .
C25 C26 C27 115.9(14) . .
N29 C47 C48 107.6(11) . .
N28 C49 C50 109.0(11) . .
C56 C57 C58 121.9(11) . .
C42 C43 C44 117.8(18) . .
N20 C40 C41 121.1(17) . .
N20 C40 C38 115.4(11) . .
C41 C40 C38 123.4(15) . .
N10 C10 Mo2 177.7(13) . .
N16 C16 C15 124.9(14) . .
N16 C16 C29 115.8(13) . .
C15 C16 C29 119.3(14) . .
N16 C17 C18 110.8(13) . .
N17 C18 C17 110.1(12) . .
C57 C58 C59 117.9(12) . .
N23 C36 C37 108.8(11) . .
N30 C74 C73 117.5(18) . .
N30 C74 C61 116.4(14) . .
C73 C74 C61 125.9(18) . .
N19 C23 C25 117.0(14) . .
N19 C23 C24 124.6(15) . .
C25 C23 C24 118.4(13) . .
C64 N32 C63 115.2(12) . .
C64 N32 Mn4 108.0(9) . .
C63 N32 Mn4 108.5(9) . .
N21 C31 C44 114.6(12) . .
N21 C31 C30 125.3(15) . .
C44 C31 C30 120.0(14) . .
N27 C51 C52 110.8(11) . .
N15 C25 C26 123.1(14) . .
N15 C25 C23 113.9(12) . .
C26 C25 C23 122.9(13) . .
C35 C34 N22 108.5(10) . .
N33 C65 C64 109.9(10) . .
C72 C71 C70 113.7(19) . .
N20 C44 C43 120.9(16) . .
N20 C44 C31 114.9(11) . .
C43 C44 C31 124.2(16) . .
N34 C67 C66 108.4(12) . .
C62 C63 N32 109.9(14) . .
N26 C52 C51 107.4(11) . .
N34 C68 C69 121.6(19) . .
N34 C68 C70 113.8(13) . .
C69 C68 C70 124.5(17) . .
N22 C33 C32 108.3(11) . .
N15 C29 C28 125.0(15) . .
N15 C29 C16 112.4(13) . .
C28 C29 C16 122.5(14) . .
N24 C37 C36 108.8(11) . .
C73 C72 C71 125.0(18) . .
C63 C62 N31 107.1(15) . .
N12 C12 Mo2 176.6(11) . .
N28 C48 C47 110.3(11) . .
C42 C41 C40 117.6(17) . .
N17 C19 C20 110.7(12) . .
C41 C42 C43 121.7(14) . .
N18 C20 C19 112.5(15) . .
N13 C13 Mo2 175.3(13) . .
N27 C50 C49 109.7(10) . .
C28 C27 C26 119.6(14) . .
C72 C73 C74 117(2) . .
C7 N7 Mn2 150.7(8) . 2
C11 N11 Mn3 162.8(9) . 2_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 2.111(13) .
Mo1 C4 2.133(14) .
Mo1 C7 2.133(12) .
Mo1 C5 2.149(14) .
Mo1 C2 2.165(14) .
Mo1 C6 2.166(15) .
Mo1 C3 2.175(13) .
Mo2 C10 2.087(14) .
Mo2 C13 2.093(14) .
Mo2 C12 2.101(14) .
Mo2 C11 2.134(12) .
Mo2 C8 2.151(14) .
Mo2 C14 2.166(15) .
Mo2 C9 2.190(13) .
Mn2 N7 2.225(9) 2_545
Mn2 N20 2.245(10) .
Mn2 N3 2.260(11) .
Mn2 N24 2.280(10) .
Mn2 N21 2.286(11) .
Mn2 N22 2.287(9) .
Mn2 N23 2.298(10) .
Mn3 N11 2.209(10) 2_656
Mn3 N8 2.238(11) .
Mn3 N25 2.239(9) .
Mn3 N29 2.252(10) .
Mn3 N27 2.312(10) .
Mn3 N28 2.317(11) .
Mn3 N26 2.317(11) .
Mn1 N19 2.234(12) .
Mn1 N1 2.237(10) .
Mn1 N15 2.264(12) .
Mn1 O1 2.265(9) .
Mn1 N18 2.289(11) .
Mn1 N17 2.309(12) .
Mn1 N16 2.346(12) .
Mn4 N13 2.170(11) .
Mn4 N30 2.242(13) .
Mn4 N34 2.261(12) .
Mn4 O2 2.266(8) .
Mn4 N32 2.295(12) .
Mn4 N33 2.318(11) .
Mn4 N31 2.341(12) .
N22 C33 1.464(17) .
N22 C34 1.493(17) .
N25 C55 1.319(15) .
N25 C59 1.347(15) .
N33 C66 1.450(17) .
N33 C65 1.479(16) .
N8 C8 1.139(15) .
N20 C44 1.321(18) .
N20 C40 1.341(17) .
N27 C51 1.442(17) .
N27 C50 1.458(17) .
N3 C3 1.120(14) .
N15 C29 1.286(18) .
N15 C25 1.342(17) .
N30 C70 1.254(18) .
N30 C74 1.350(19) .
C55 C56 1.392(17) .
C55 C53 1.474(17) .
N19 C23 1.258(17) .
N19 C22 1.461(18) .
N12 C12 1.158(16) .
N1 C1 1.175(15) .
C59 C58 1.387(16) .
C59 C46 1.486(17) .
N28 C48 1.452(17) .
N28 C49 1.476(16) .
N34 C68 1.324(19) .
N34 C67 1.43(2) .
N13 C13 1.181(16) .
N4 C4 1.164(16) .
C64 N32 1.422(18) .
C64 C65 1.49(2) .
N16 C16 1.230(17) .
N16 C17 1.462(19) .
N2 C2 1.141(16) .
N21 C31 1.271(17) .
N21 C32 1.451(17) .
N23 C36 1.466(17) .
N23 C35 1.472(16) .
N29 C46 1.272(15) .
N29 C47 1.442(15) .
N18 C20 1.39(2) .
N18 C21 1.493(19) .
N31 C61 1.25(2) .
N31 C62 1.46(2) .
N17 C18 1.419(19) .
N17 C19 1.424(18) .
C38 N24 1.282(17) .
C38 C40 1.47(2) .
C38 C39 1.509(19) .
C35 C34 1.466(19) .
N9 C9 1.147(15) .
C53 N26 1.268(15) .
C53 C54 1.495(19) .
C7 N7 1.150(13) .
N5 C5 1.155(16) .
C11 N11 1.143(14) .
C28 C29 1.342(19) .
C28 C27 1.39(2) .
C14 N14 1.140(17) .
C46 C45 1.502(17) .
C70 C71 1.44(2) .
C70 C68 1.49(2) .
C6 N6 1.149(17) .
N24 C37 1.421(18) .
N26 C52 1.450(16) .
C56 C57 1.364(18) .
C21 C22 1.54(2) .
C66 C67 1.56(2) .
C61 C74 1.45(2) .
C61 C60 1.49(2) .
C32 C33 1.49(2) .
C26 C25 1.382(19) .
C26 C27 1.41(2) .
C47 C48 1.499(18) .
C49 C50 1.48(2) .
C57 C58 1.373(18) .
C43 C42 1.37(3) .
C43 C44 1.39(2) .
C40 C41 1.38(2) .
C10 N10 1.149(18) .
C16 C15 1.48(2) .
C16 C29 1.52(2) .
C17 C18 1.51(2) .
C36 C37 1.51(2) .
C74 C73 1.42(2) .
C23 C25 1.48(2) .
C23 C24 1.51(2) .
N32 C63 1.49(2) .
C31 C44 1.48(2) .
C31 C30 1.50(2) .
C51 C52 1.494(19) .
C71 C72 1.36(3) .
C63 C62 1.45(3) .
C68 C69 1.44(2) .
C72 C73 1.36(3) .
C41 C42 1.36(3) .
C19 C20 1.45(2) .
N7 Mn2 2.225(9) 2
N11 Mn3 2.209(10) 2_646
