#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:47:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179674 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/26/4512637.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_4512637
loop_
_publ_author_name
'Endo, Toru'
'Kubo, Kazuya'
'Yoshitake, Masashi'
'Noro, Shin-ichiro'
'Hoshino, Norihisa'
'Akutagawa, Tomoyuki'
'Nakamura, Takayoshi'
_publ_section_title
;
 Three-Dimensional Architectures of [MnIICrIII(oxalate)3]−Complexes
 with Cage-Type Networks Surrounding Supramolecular Cations
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1186
_journal_paper_doi               10.1021/cg501560z
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C53 H65 Cr2 Mn2 N3 O37'
_chemical_formula_sum            'C53 H65 Cr2 Mn2 N3 O37'
_chemical_formula_weight         1549.96
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.497(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   24.8834(5)
_cell_length_b                   22.8378(5)
_cell_length_c                   24.3802(6)
_cell_measurement_reflns_used    74792
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      3.00
_cell_volume                     13351.1(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            102064
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             6384.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.05
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     2078
_refine_ls_number_reflns         23471
_refine_ls_number_restraints     2391
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1451P)²+40.6113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2762
_reflns_number_gt                16119
_reflns_number_total             23471
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cg501560z_si_002.cif
_cod_data_source_block           090122mB-PDA-CrMn
_cod_depositor_comments
'Adding full bibliography for 4512637--4512638.cif.'
_cod_database_code               4512637
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.0 1.06284(7) 0.25 0.0407(4) Uani 1 2 d .
Mn2 Mn 0.08392(6) 0.70278(6) 0.44035(5) 0.0592(4) Uani 1 4 d .
Mn3 Mn 0.5 0.05789(9) 0.75 0.0590(5) Uani 1 2 d .
Mn4 Mn 0.24232(5) 0.31544(6) 0.50284(4) 0.0502(3) Uani 1 4 d .
Mn5 Mn 0.42994(7) 0.70298(9) 0.55409(7) 0.0881(6) Uani 1 4 d .
Cr6 Cr 0.5 -0.17892(10) 0.75 0.0577(5) Uani 1 2 d .
Cr7 Cr -0.04086(6) 1.21194(6) 0.07158(5) 0.0501(3) Uani 1 4 d .
Cr8 Cr 0.44026(6) 0.20554(7) 0.57064(7) 0.0631(4) Uani 1 4 d .
Cr9 Cr 0.25627(5) 0.55188(6) 0.50019(4) 0.0439(3) Uani 1 4 d .
Cr10 Cr 0.0 0.82701(7) 0.25 0.0418(4) Uani 1 2 d .
O11 O 0.03772(19) 0.9895(2) 0.21840(19) 0.0405(11) Uani 1 4 d .
O12 O 0.2272(2) 0.4909(2) 0.5410(2) 0.0464(11) Uani 1 4 d .
O13 O 0.2798(2) 0.4845(2) 0.4624(2) 0.0466(11) Uani 1 4 d .
O14 O 0.0306(2) 0.8919(2) 0.21377(19) 0.0439(11) Uani 1 4 d .
O15 O 0.0401(2) 1.1342(2) 0.2148(2) 0.0443(11) Uani 1 4 d .
O16 O 0.4618(2) -0.0163(3) 0.7806(2) 0.0560(13) Uani 1 4 d .
O17 O 0.2253(2) 0.6169(2) 0.53586(19) 0.0493(12) Uani 1 4 d .
O18 O 0.2723(2) 0.3868(2) 0.4595(2) 0.0493(12) Uani 1 4 d .
O19 O 0.2215(2) 0.3937(2) 0.5447(2) 0.0499(12) Uani 1 4 d .
O20 O 0.1851(2) 0.5588(2) 0.44047(19) 0.0449(11) Uani 1 4 d .
O21 O 0.0716(2) 0.8193(2) 0.3092(2) 0.0490(12) Uani 1 4 d .
O22 O 0.4664(2) 0.1305(3) 0.7904(3) 0.0651(16) Uani 1 4 d .
O23 O 0.0158(2) 1.2001(2) 0.1448(2) 0.0500(12) Uani 1 4 d .
O24 O 0.2904(2) 0.6118(3) 0.4612(2) 0.0512(12) Uani 1 4 d .
O25 O 0.4665(2) -0.1143(3) 0.7835(2) 0.0601(14) Uani 1 4 d .
O26 O 0.1772(3) 0.2971(3) 0.4246(2) 0.0567(14) Uani 1 4 d .
O27 O -0.0682(2) 1.1346(2) 0.09028(19) 0.0506(13) Uani 1 4 d .
O28 O 0.0562(2) 1.0748(2) 0.3352(2) 0.0456(12) Uani 1 4 d .
O29 O 0.3287(2) 0.5587(3) 0.5590(2) 0.0566(14) Uani 1 4 d .
O30 O -0.0249(2) 0.7673(2) 0.2959(2) 0.0537(13) Uani 1 4 d .
O31 O -0.0999(2) 1.2201(2) -0.0003(2) 0.0539(13) Uani 1 4 d .
O32 O 0.1126(2) 0.6194(3) 0.4146(2) 0.0576(14) Uani 1 4 d .
O33 O 0.0105(2) 1.1801(2) 0.0301(2) 0.0526(13) Uani 1 4 d .
O34 O 0.3073(2) 0.2935(3) 0.5804(2) 0.0590(15) Uani 1 4 d .
O35 O 0.5296(2) -0.2387(3) 0.7076(3) 0.0671(16) Uani 1 4 d .
O36 O 0.1586(2) 0.6842(3) 0.5088(2) 0.0572(14) Uani 1 4 d .
O37 O 0.5672(2) -0.1846(3) 0.8141(2) 0.0656(16) Uani 1 4 d .
O38 O -0.0098(3) 1.2879(2) 0.0568(2) 0.0559(13) Uani 1 4 d .
O39 O 0.1225(2) 0.4245(2) 0.16616(19) 0.0512(13) Uani 1 4 d .
O40 O 0.0089(3) 0.7112(3) 0.3719(3) 0.0633(15) Uani 1 4 d .
O41 O 0.2955(3) 0.2545(3) 0.4724(2) 0.0598(14) Uani 1 4 d .
O42 O 0.1827(2) 0.2629(2) 0.5325(2) 0.0547(13) Uani 1 4 d .
O43 O 0.4369(2) 0.0689(3) 0.6687(3) 0.0617(14) Uani 1 4 d .
O44 O 0.0998(2) 1.0014(3) 0.5577(2) 0.0544(13) Uani 1 4 d .
O45 O 0.1753(2) 0.4471(3) 0.2706(2) 0.0551(14) Uani 1 4 d .
O46 O 0.0565(2) 0.5029(3) 0.0862(2) 0.0517(13) Uani 1 4 d .
O47 O 0.3153(2) 1.0437(3) 0.7102(2) 0.0632(15) Uani 1 4 d .
O48 O -0.0947(2) 1.2520(3) 0.1049(2) 0.0549(13) Uani 1 4 d .
O49 O 0.0371(3) 0.6749(2) 0.4989(2) 0.0575(14) Uani 1 4 d .
O50 O 0.3772(3) 0.2100(3) 0.5023(3) 0.0653(15) Uani 1 4 d .
O51 O 0.3880(2) 0.2447(3) 0.6072(2) 0.0608(14) Uani 1 4 d .
O52 O 0.1705(2) 0.9166(3) 0.6246(2) 0.0533(13) Uani 1 4 d .
O53 O 0.0650(3) 0.7873(3) 0.4773(2) 0.0604(14) Uani 1 4 d .
O54 O 0.1907(2) 0.9893(3) 0.8038(2) 0.0528(13) Uani 1 4 d .
O55 O 0.5014(2) 0.1963(3) 0.6405(3) 0.0688(16) Uani 1 4 d .
O56 O 0.1112(2) 0.7602(3) 0.3816(2) 0.0597(14) Uani 1 4 d .
O57 O 0.1392(3) 1.1151(3) 0.5997(2) 0.0642(15) Uani 1 4 d .
O58 O 0.2718(2) 0.9318(3) 0.6845(2) 0.0583(14) Uani 1 4 d .
O59 O 0.1928(3) 0.5613(3) 0.3073(2) 0.0675(16) Uani 1 4 d .
O60 O 0.4171(2) 0.1280(3) 0.5932(3) 0.0651(15) Uani 1 4 d .
O61 O 0.4898(3) 0.1760(3) 0.5261(3) 0.0737(17) Uani 1 4 d .
O62 O 0.5016(3) 0.7079(4) 0.6290(3) 0.087(2) Uani 1 4 d .
O63 O 0.4542(3) 0.7887(3) 0.5242(3) 0.0830(19) Uani 1 4 d .
O64 O 0.2482(2) 1.0884(3) 0.8494(2) 0.0591(14) Uani 1 4 d .
O65 O 0.4660(3) 0.2829(3) 0.5527(3) 0.0698(16) Uani 1 4 d .
O66 O 0.0947(3) 0.6165(3) 0.1200(3) 0.0704(17) Uani 1 4 d .
O67 O 0.4020(3) 0.6186(4) 0.5824(3) 0.087(2) Uani 1 4 d .
O68 O 0.4829(3) 0.6780(3) 0.5005(3) 0.0776(18) Uani 1 4 d .
O69 O 0.3579(3) 0.6791(3) 0.4848(3) 0.0783(19) Uani 1 4 d .
O70 O 0.2425(3) 1.1360(3) 0.6789(3) 0.0700(16) Uani 1 4 d .
O71 O 0.2313(5) 0.8723(5) 0.8378(5) 0.057(3) Uani 0.59 4 d .
O71B O 0.2495(8) 0.8808(8) 0.8188(7) 0.063(4) Uani 0.41 4 d .
O72 O 0.3530(6) 0.3781(6) 0.3489(5) 0.100(3) Uani 0.62 4 d .
O73 O 0.3440(8) 0.5868(6) 0.2440(6) 0.093(4) Uani 0.62 4 d .
O74 O 0.2969(5) 0.4885(5) 0.1894(4) 0.064(2) Uani 0.62 4 d .
O75 O 0.3495(7) 1.0831(10) 0.9096(8) 0.084(5) Uani 0.59 4 d .
O75B O 0.3457(9) 1.0738(14) 0.9245(11) 0.072(5) Uani 0.41 4 d .
O76 O 0.4061(6) 0.9697(6) 0.9263(7) 0.066(3) Uani 0.59 4 d .
O76B O 0.4150(11) 0.9867(11) 0.9385(12) 0.087(5) Uani 0.41 4 d .
O77 O 0.3489(4) 0.8810(5) 0.8551(5) 0.060(2) Uani 0.59 4 d .
O77B O 0.3551(7) 0.8811(7) 0.8945(8) 0.072(3) Uani 0.41 4 d .
O78 O 0.1645(3) 0.6473(3) 0.2268(3) 0.087(2) Uani 1 4 d .
O79 O 0.4134(7) 0.5739(8) 0.3444(6) 0.101(5) Uani 0.62 4 d .
O80 O 0.4310(5) 0.4775(6) 0.4093(4) 0.088(3) Uani 0.62 4 d .
O81 O 0.3277(5) 0.3680(6) 0.2282(5) 0.089(3) Uani 0.62 4 d .
O82 O 0.3988(3) 0.7587(4) 0.6095(3) 0.086(2) Uani 1 4 d .
O84 O 0.0927(3) 0.9563(3) 0.3675(3) 0.0804(19) Uani 1 4 d .
O172 O 0.3843(13) 0.3705(13) 0.4004(13) 0.130(6) Uani 0.38 4 d .
O173 O 0.3240(7) 0.5475(8) 0.2331(7) 0.072(4) Uani 0.38 4 d .
O174 O 0.3157(7) 0.4345(8) 0.1958(7) 0.082(4) Uani 0.38 4 d .
O179 O 0.3878(10) 0.5740(10) 0.3376(8) 0.080(5) Uani 0.38 4 d .
O180 O 0.4280(12) 0.5075(12) 0.4362(12) 0.112(6) Uani 0.38 4 d .
O181 O 0.3593(11) 0.3539(12) 0.2769(10) 0.125(6) Uani 0.38 4 d .
N85 N 0.2872(3) 0.9719(3) 0.9018(2) 0.0477(15) Uani 1 4 d .
N86 N 0.2227(3) 0.9719(3) 1.1086(2) 0.0457(15) Uani 1 4 d .
N87 N 0.3980(3) 0.4692(4) 0.2831(3) 0.085(3) Uani 1 4 d .
N88 N 0.0976(3) 0.5381(3) 0.2107(3) 0.0504(15) Uani 1 4 d .
N191 N 0.1161(10) 0.4322(11) 0.4348(8) 0.200(9) Uani 1 4 d .
N194 N 0.7306(10) 0.2406(10) 0.7159(8) 0.242(12) Uani 1 4 d .
C89 C 0.2348(3) 0.4388(4) 0.5254(3) 0.0434(16) Uani 1 4 d .
C90 C 0.2651(3) 0.4351(4) 0.4777(3) 0.0444(16) Uani 1 4 d .
C91 C 0.0090(3) 1.1534(3) 0.1702(3) 0.0400(15) Uani 1 4 d .
C92 C 0.2408(3) 0.9724(4) 1.0556(3) 0.0438(16) Uani 1 4 d .
C93 C 0.4790(3) -0.0636(4) 0.7683(3) 0.0532(18) Uani 1 4 d .
C94 C 0.2712(3) 0.9709(4) 0.9561(3) 0.0451(16) Uani 1 4 d .
C95 C 0.1575(3) 0.6030(3) 0.4470(3) 0.0430(16) Uani 1 4 d .
C96 C 0.0707(3) 0.7786(4) 0.3440(3) 0.0501(17) Uani 1 4 d .
C97 C 0.0433(3) 1.1174(3) 0.3606(3) 0.0431(16) Uani 1 4 d .
C98 C 0.0468(3) 0.5391(3) 0.2307(3) 0.0459(17) Uani 1 4 d .
C99 C 0.1591(3) 0.3900(4) 0.2601(3) 0.0522(18) Uani 1 4 d .
C100 C 0.0196(4) 1.2833(4) 0.0221(3) 0.0528(19) Uani 1 4 d .
C101 C 0.1819(3) 0.6380(3) 0.5015(3) 0.0449(16) Uani 1 4 d .
C102 C 0.0130(3) 0.7492(4) 0.3373(3) 0.0505(18) Uani 1 4 d .
C103 C -0.1414(4) 1.2486(4) 0.0054(3) 0.0500(18) Uani 1 4 d .
C104 C 0.0980(3) 0.4658(4) 0.0742(3) 0.057(2) Uani 1 4 d .
C105 C 0.0332(4) 1.2202(4) 0.0078(3) 0.0521(18) Uani 1 4 d .
C106 C 0.4465(3) 0.1110(4) 0.6413(4) 0.0563(19) Uani 1 4 d .
C107 C 0.3380(4) 0.2407(4) 0.5087(4) 0.0560(19) Uani 1 4 d .
C108 C 0.3444(4) 0.2623(4) 0.5713(3) 0.0532(19) Uani 1 4 d .
C109 C 0.4988(3) 0.1492(4) 0.6664(4) 0.060(2) Uani 1 4 d .
C110 C 0.3572(4) 0.6022(5) 0.5502(3) 0.062(2) Uani 1 4 d .
C111 C -0.1389(4) 1.2685(4) 0.0674(3) 0.0484(18) Uani 1 4 d .
C112 C 0.2918(3) 0.9512(4) 1.0553(3) 0.0526(18) Uani 1 4 d .
C113 C 0.4514(4) 0.4659(5) 0.2669(4) 0.070(3) Uani 1 4 d .
C114 C 0.0861(4) 0.5999(4) 0.0626(3) 0.064(2) Uani 1 4 d .
C115 C 0.2083(3) 0.4605(4) 0.3279(3) 0.057(2) Uani 1 4 d .
C116 C 0.0822(3) 0.9624(5) 0.5956(3) 0.062(2) Uani 1 4 d .
C117 C 0.2057(4) 0.8681(4) 0.6312(3) 0.0559(18) Uani 1 4 d .
C118 C 0.1310(3) 0.3771(4) 0.2030(3) 0.0527(18) Uani 1 4 d .
C119 C 0.1843(3) 1.0419(4) 0.7726(3) 0.0551(19) Uani 1 4 d .
C120 C 0.1718(3) 0.9401(4) 0.7693(3) 0.058(2) Uani 1 4 d .
C121 C 0.5637(4) -0.2249(5) 0.8492(4) 0.068(2) Uani 1 4 d .
C122 C 0.4946(4) -0.2554(5) 0.6627(4) 0.070(3) Uani 1 4 d .
C123 C 0.3070(3) 0.9497(4) 1.0040(3) 0.0528(18) Uani 1 4 d .
C124 C -0.0040(4) 0.5416(5) 0.1926(3) 0.071(3) Uani 1 4 d .
C125 C 0.3334(4) 0.6350(4) 0.4939(3) 0.059(2) Uani 1 4 d .
C126 C 0.2600(4) 0.8774(4) 0.6620(3) 0.0585(19) Uani 1 4 d .
C127 C 0.2350(4) 0.5172(5) 0.3272(3) 0.066(2) Uani 1 4 d .
C128 C 0.0416(4) 0.5529(4) 0.0498(4) 0.063(2) Uani 1 4 d .
C129 C 0.2149(5) 0.6185(5) 0.3166(4) 0.085(3) Uani 1 4 d .
C130 C 0.1932(3) 1.0925(4) 0.8133(3) 0.0563(19) Uani 1 4 d .
C131 C 0.1209(5) 0.6713(4) 0.1322(4) 0.072(3) Uani 1 4 d .
C132 C 0.4982(4) 0.2799(4) 0.5194(4) 0.071(2) Uani 1 4 d .
C133 C 0.1673(4) 0.3459(4) 0.3003(3) 0.058(2) Uani 1 4 d .
C134 C 0.5130(4) 0.2166(5) 0.5056(5) 0.073(3) Uani 1 4 d .
C135 C 0.0680(4) 1.0537(4) 0.5424(3) 0.068(2) Uani 1 4 d .
C136 C 0.0812(4) 1.1001(5) 0.5881(4) 0.075(3) Uani 1 4 d .
C137 C 0.1125(3) 0.9063(4) 0.5970(3) 0.061(2) Uani 1 4 d .
C138 C 0.1508(5) 1.1666(4) 0.6328(4) 0.077(3) Uani 1 4 d .
C139 C 0.1507(4) 0.2889(4) 0.2845(4) 0.073(3) Uani 1 4 d .
C140 C 0.2049(4) 0.9947(4) 1.0071(3) 0.065(2) Uani 1 4 d .
C141 C 0.1145(4) 0.3196(4) 0.1880(4) 0.070(2) Uani 1 4 d .
C142 C 0.4127(9) 0.5311(8) 0.4299(7) 0.085(4) Uani 0.62 4 d .
C143 C 0.1006(4) 0.4108(4) 0.1067(3) 0.056(2) Uani 1 4 d .
C144 C 0.4015(6) 0.8720(7) 0.8901(7) 0.060(3) Uani 0.59 4 d .
C145 C 0.1815(4) 0.8864(5) 0.8062(4) 0.076(3) Uani 1 4 d .
C146 C 0.2203(4) 0.9945(5) 0.9561(3) 0.064(2) Uani 1 4 d .
C147 C 0.0519(4) 0.5406(5) 0.2885(3) 0.069(3) Uani 1 4 d .
C148 C 0.2609(6) 0.4437(7) 0.1734(6) 0.067(3) Uani 0.62 4 d .
C149 C 0.1893(5) 0.8128(5) 0.6084(4) 0.074(2) Uani 1 4 d .
C150 C 0.3269(4) 0.9414(5) 0.7205(4) 0.075(3) Uani 1 4 d .
C151 C 0.3258(4) 1.1003(5) 0.7365(4) 0.072(2) Uani 1 4 d .
C152 C 0.3010(5) 1.1447(5) 0.6947(5) 0.080(3) Uani 1 4 d .
C153 C 0.1247(5) 0.2762(5) 0.2291(4) 0.077(3) Uani 1 4 d .
C154 C 0.5018(5) 0.4659(7) 0.3058(4) 0.109(4) Uani 1 4 d .
C155 C 0.4325(8) 1.0269(9) 0.9301(9) 0.077(4) Uani 0.59 4 d .
C156 C 0.1729(6) 0.6589(5) 0.2865(4) 0.100(4) Uani 1 4 d .
C157 C 0.2290(6) 0.7678(5) 0.6182(5) 0.088(3) Uani 1 4 d .
C158 C 0.3176(6) 0.8280(7) 0.8407(7) 0.065(3) Uani 0.59 4 d .
C159 C 0.2980(5) 0.8311(5) 0.6692(4) 0.076(3) Uani 1 4 d .
C160 C 0.2121(5) 1.1801(4) 0.6433(4) 0.083(3) Uani 1 4 d .
C161 C 0.1286(6) 0.6851(5) 0.1932(5) 0.090(3) Uani 1 4 d .
C162 C 0.3284(4) 0.9975(5) 0.7498(4) 0.070(2) Uani 1 4 d .
C163 C 0.4329(7) 0.9263(7) 0.8994(7) 0.059(3) Uani 0.59 4 d .
C164 C 0.4008(9) 0.4267(9) 0.4378(8) 0.093(4) Uani 0.62 4 d .
C165 C 0.4490(5) 0.4656(7) 0.2102(5) 0.108(5) Uani 1 4 d .
C166 C 0.3001(8) 0.3819(8) 0.1765(7) 0.075(4) Uani 0.62 4 d .
C167 C 0.2825(5) 0.7769(5) 0.6479(5) 0.089(3) Uani 1 4 d .
C168 C 0.2599(4) 1.1254(5) 0.8967(5) 0.082(3) Uani 1 4 d .
C169 C 0.2396(11) 1.1978(12) 0.9576(12) 0.108(6) Uani 0.59 4 d .
C170 C 0.2216(5) 1.1633(5) 0.9104(5) 0.098(4) Uani 1 4 d .
C171 C 0.4000(10) 0.3802(9) 0.3923(6) 0.111(5) Uani 0.62 4 d .
C172 C 0.3078(8) 0.5895(8) 0.1924(7) 0.085(4) Uani 0.62 4 d .
C173 C 0.2930(11) 1.1959(11) 0.9916(10) 0.104(6) Uani 0.59 4 d .
C174 C 0.3893(9) 0.6273(8) 0.2601(8) 0.096(4) Uani 0.62 4 d .
C175 C 0.3997(10) 0.6645(9) 0.2235(8) 0.115(5) Uani 0.62 4 d .
C176 C 0.4465(9) 0.7009(9) 0.2432(8) 0.126(5) Uani 0.62 4 d .
C177 C 0.2984(9) 0.3396(8) 0.2603(8) 0.087(4) Uani 0.62 4 d .
C178 C 0.4408(9) 0.5774(10) 0.4031(7) 0.097(4) Uani 0.62 4 d .
C179 C 0.4816(9) 0.6943(9) 0.2975(8) 0.129(5) Uani 0.62 4 d .
C180 C 0.4741(9) 0.6495(9) 0.3301(8) 0.116(5) Uani 0.62 4 d .
C181 C 0.2656(7) 0.5430(7) 0.1824(7) 0.065(3) Uani 0.62 4 d .
C182 C 0.3344(9) 0.3294(8) 0.3169(8) 0.087(4) Uani 0.62 4 d .
C183 C 0.2607(6) 0.8423(8) 0.8051(6) 0.064(3) Uani 0.59 4 d .
C184 C 0.4258(10) 0.6155(7) 0.3127(7) 0.094(4) Uani 0.62 4 d .
C185 C 0.4007(7) 1.0658(9) 0.9628(8) 0.083(4) Uani 0.59 4 d .
C186 C 0.3153(9) 1.1237(11) 0.9282(10) 0.086(5) Uani 0.59 4 d .
C187 C 0.3319(10) 1.1588(11) 0.9785(9) 0.095(5) Uani 0.59 4 d .
C188 C 0.0736(4) 0.9318(5) 0.4104(4) 0.074(3) Uani 1 4 d .
C190 C 0.0198(3) 0.9418(3) 0.2302(3) 0.0380(15) Uani 1 4 d .
C192 C 0.0799(10) 0.4119(12) 0.3935(11) 0.165(8) Uani 1 4 d .
C193 C 0.0326(9) 0.3788(9) 0.3342(10) 0.189(8) Uani 1 4 d .
C195 C 0.6885(12) 0.2421(13) 0.6783(10) 0.225(13) Uani 1 4 d .
C196 C 0.6394(10) 0.2412(12) 0.6337(9) 0.243(13) Uani 1 4 d .
C242 C 0.4574(8) 0.5446(12) 0.4082(8) 0.102(5) Uani 0.38 4 d .
C244 C 0.4112(9) 0.8817(12) 0.9107(14) 0.082(5) Uani 0.41 4 d .
C248 C 0.2822(13) 0.3864(13) 0.1975(12) 0.091(6) Uani 0.38 4 d .
C255 C 0.4297(13) 1.0389(12) 0.9102(15) 0.081(5) Uani 0.41 4 d .
C258 C 0.3308(9) 0.8295(10) 0.8654(11) 0.072(5) Uani 0.41 4 d .
C263 C 0.4385(13) 0.9365(12) 0.9180(16) 0.095(6) Uani 0.41 4 d .
C264 C 0.4609(13) 0.4452(12) 0.4536(15) 0.114(6) Uani 0.38 4 d .
C266 C 0.3095(13) 0.3718(17) 0.2702(11) 0.105(7) Uani 0.38 4 d .
C269 C 0.2336(14) 1.1895(16) 0.9708(19) 0.101(7) Uani 0.41 4 d .
C271 C 0.4104(17) 0.4102(17) 0.433(2) 0.127(7) Uani 0.38 4 d .
C272 C 0.2913(12) 0.5372(13) 0.1802(11) 0.073(5) Uani 0.38 4 d .
C273 C 0.2829(14) 1.1763(15) 1.0085(15) 0.093(6) Uani 0.41 4 d .
C274 C 0.3454(16) 0.6059(11) 0.2452(12) 0.068(4) Uani 0.38 4 d .
C275 C 0.3326(10) 0.6444(9) 0.2052(9) 0.069(4) Uani 0.38 4 d .
C276 C 0.3567(12) 0.7018(11) 0.2133(10) 0.077(5) Uani 0.38 4 d .
C277 C 0.3952(14) 0.3301(18) 0.3220(13) 0.130(6) Uani 0.38 4 d .
C278 C 0.4148(15) 0.5934(12) 0.3944(10) 0.092(5) Uani 0.38 4 d .
C279 C 0.3915(12) 0.7139(11) 0.2673(10) 0.079(5) Uani 0.38 4 d .
C280 C 0.4022(12) 0.6714(10) 0.3075(10) 0.079(5) Uani 0.38 4 d .
C281 C 0.2712(12) 0.4782(11) 0.1757(13) 0.076(5) Uani 0.38 4 d .
C282 C 0.3661(17) 0.3274(16) 0.3669(15) 0.127(6) Uani 0.38 4 d .
C283 C 0.2689(9) 0.8322(10) 0.8546(9) 0.071(4) Uani 0.41 4 d .
C284 C 0.3802(11) 0.6153(9) 0.2997(8) 0.060(4) Uani 0.38 4 d .
C285 C 0.4092(9) 1.0916(12) 0.9377(13) 0.083(5) Uani 0.41 4 d .
C286 C 0.3101(12) 1.1128(16) 0.9412(14) 0.079(5) Uani 0.41 4 d .
C287 C 0.3217(13) 1.1391(14) 0.9962(13) 0.088(6) Uani 0.41 4 d .
H1AM H 0.3767 0.66692 0.18556 0.1383 Uiso 0.62 4 calc R
H1AN H 0.45417 0.73041 0.21888 0.1514 Uiso 0.62 4 calc R
H1AS H 0.5109 0.72147 0.31158 0.1542 Uiso 0.62 4 calc R
H1AT H 0.50127 0.64094 0.36463 0.1387 Uiso 0.62 4 calc R
H1AK H 0.32863 0.5868 0.16311 0.1023 Uiso 0.62 4 calc R
H1AL H 0.28878 0.62797 0.18802 0.1023 Uiso 0.62 4 calc R
H1AU H 0.24312 0.54552 0.21025 0.0777 Uiso 0.62 4 calc R
H1AV H 0.24033 0.54586 0.14351 0.0777 Uiso 0.62 4 calc R
H1AC H 0.23715 0.44992 0.13421 0.0806 Uiso 0.62 4 calc R
H1AD H 0.23645 0.44029 0.19935 0.0806 Uiso 0.62 4 calc R
H1AG H 0.2754 0.34894 0.15964 0.0900 Uiso 0.62 4 calc R
H1AH H 0.32687 0.38787 0.15339 0.0900 Uiso 0.62 4 calc R
H1AO H 0.28439 0.3018 0.24224 0.1042 Uiso 0.62 4 calc R
H1AP H 0.26601 0.36361 0.26273 0.1042 Uiso 0.62 4 calc R
H1AW H 0.31402 0.30458 0.33791 0.1039 Uiso 0.62 4 calc R
H1AX H 0.36727 0.30689 0.31326 0.1039 Uiso 0.62 4 calc R
H1AI H 0.43198 0.38751 0.37623 0.1328 Uiso 0.62 4 calc R
H1AJ H 0.40576 0.3414 0.41098 0.1328 Uiso 0.62 4 calc R
H1AE H 0.42345 0.41475 0.47601 0.1116 Uiso 0.62 4 calc R
H1AF H 0.36282 0.43803 0.43947 0.1116 Uiso 0.62 4 calc R
H1AA H 0.42508 0.53321 0.472 0.1019 Uiso 0.62 4 calc R
H1AB H 0.37159 0.53497 0.41729 0.1019 Uiso 0.62 4 calc R
H1AQ H 0.43604 0.61669 0.41835 0.1163 Uiso 0.62 4 calc R
H1AR H 0.48111 0.56914 0.41016 0.1163 Uiso 0.62 4 calc R
H1BM H 0.30692 0.63467 0.16993 0.0824 Uiso 0.38 4 calc R
H1BN H 0.34939 0.7301 0.18357 0.0925 Uiso 0.38 4 calc R
H1BS H 0.40753 0.75166 0.2758 0.0946 Uiso 0.38 4 calc R
H1BT H 0.42656 0.68076 0.34365 0.0945 Uiso 0.38 4 calc R
H1BK H 0.31281 0.54387 0.15196 0.0882 Uiso 0.38 4 calc R
H1BL H 0.25931 0.56466 0.17166 0.0882 Uiso 0.38 4 calc R
H1BU H 0.25171 0.4699 0.13546 0.0910 Uiso 0.38 4 calc R
H1BV H 0.24364 0.47425 0.19825 0.0910 Uiso 0.38 4 calc R
H1BC H 0.28856 0.35382 0.17312 0.1090 Uiso 0.38 4 calc R
H1BD H 0.24206 0.39649 0.18764 0.1090 Uiso 0.38 4 calc R
H1BG H 0.30924 0.40773 0.29285 0.1258 Uiso 0.38 4 calc R
H1BH H 0.28704 0.34144 0.28282 0.1258 Uiso 0.38 4 calc R
H1BO H 0.4292 0.35446 0.33434 0.1560 Uiso 0.38 4 calc R
H1BP H 0.4061 0.29034 0.31283 0.1560 Uiso 0.38 4 calc R
H1BW H 0.32531 0.33071 0.35032 0.1524 Uiso 0.38 4 calc R
H1BX H 0.37409 0.28983 0.3878 0.1524 Uiso 0.38 4 calc R
H1BI H 0.40695 0.39471 0.47021 0.1524 Uiso 0.38 4 calc R
H1BJ H 0.3824 0.44195 0.42404 0.1524 Uiso 0.38 4 calc R
H1BE H 0.48891 0.43755 0.43228 0.1365 Uiso 0.38 4 calc R
H1BF H 0.47793 0.44125 0.495 0.1365 Uiso 0.38 4 calc R
H1BA H 0.46354 0.52631 0.37354 0.1229 Uiso 0.38 4 calc R
H1BB H 0.49338 0.55768 0.43359 0.1229 Uiso 0.38 4 calc R
H1BQ H 0.38936 0.59316 0.41947 0.1100 Uiso 0.38 4 calc R
H1BR H 0.43215 0.63247 0.39508 0.1100 Uiso 0.38 4 calc R
H1EI H 0.2139 1.22415 0.96717 0.1299 Uiso 0.59 4 calc R
H1EJ H 0.30357 1.2201 1.02441 0.1244 Uiso 0.59 4 calc R
H1EO H 0.36885 1.1567 1.00239 0.1137 Uiso 0.59 4 calc R
H1EM H 0.42271 1.10032 0.98029 0.0991 Uiso 0.59 4 calc R
H1EN H 0.38835 1.04358 0.99217 0.0991 Uiso 0.59 4 calc R
H1EC H 0.42928 1.04295 0.89161 0.0924 Uiso 0.59 4 calc R
H1ED H 0.47244 1.02424 0.95082 0.0924 Uiso 0.59 4 calc R
H1EG H 0.47101 0.91869 0.92373 0.0705 Uiso 0.59 4 calc R
H1EH H 0.43624 0.94159 0.8624 0.0705 Uiso 0.59 4 calc R
H1EA H 0.42126 0.84279 0.87268 0.0719 Uiso 0.59 4 calc R
H1EB H 0.39877 0.8563 0.92714 0.0719 Uiso 0.59 4 calc R
H1EE H 0.31516 0.80758 0.87574 0.0775 Uiso 0.59 4 calc R
H1EF H 0.33642 0.80168 0.81938 0.0775 Uiso 0.59 4 calc R
H1EK H 0.26326 0.86692 0.77246 0.0764 Uiso 0.59 4 calc R
H1EL H 0.24066 0.80585 0.79 0.0764 Uiso 0.59 4 calc R
H1FI H 0.20721 1.2142 0.98121 0.1212 Uiso 0.41 4 calc R
H1FJ H 0.29116 1.19363 1.04518 0.1110 Uiso 0.41 4 calc R
H1FO H 0.35564 1.131 1.02407 0.1054 Uiso 0.41 4 calc R
H1FM H 0.41446 1.12897 0.91923 0.0994 Uiso 0.41 4 calc R
H1FN H 0.42715 1.09397 0.97911 0.0994 Uiso 0.41 4 calc R
H1FC H 0.41133 1.03775 0.86881 0.0971 Uiso 0.41 4 calc R
H1FD H 0.47056 1.04109 0.9158 0.0971 Uiso 0.41 4 calc R
H1FG H 0.44426 0.94738 0.88069 0.1139 Uiso 0.41 4 calc R
H1FH H 0.47591 0.93019 0.94425 0.1139 Uiso 0.41 4 calc R
H1FA H 0.42452 0.85929 0.88218 0.0983 Uiso 0.41 4 calc R
H1FB H 0.42338 0.86015 0.94719 0.0983 Uiso 0.41 4 calc R
H1FE H 0.34545 0.79465 0.88877 0.0866 Uiso 0.41 4 calc R
H1FF H 0.34081 0.82615 0.82887 0.0866 Uiso 0.41 4 calc R
H1FK H 0.25183 0.7957 0.83592 0.0846 Uiso 0.41 4 calc R
H1FL H 0.25876 0.83668 0.89091 0.0846 Uiso 0.41 4 calc R
H10A H 0.13468 0.48569 0.08521 0.0689 Uiso 1 4 calc R
H10B H 0.08866 0.45725 0.03298 0.0689 Uiso 1 4 calc R
H11A H 0.12114 0.58459 0.05615 0.0764 Uiso 1 4 calc R
H11B H 0.07387 0.63405 0.03736 0.0764 Uiso 1 4 calc R
H11C H 0.23694 0.42989 0.34131 0.0686 Uiso 1 4 calc R
H11D H 0.18406 0.46171 0.35412 0.0686 Uiso 1 4 calc R
H11E H 0.04147 0.95575 0.58202 0.0744 Uiso 1 4 calc R
H11F H 0.09061 0.97963 0.6342 0.0744 Uiso 1 4 calc R
H11G H 0.14638 1.04386 0.74626 0.0661 Uiso 1 4 calc R
H11H H 0.21171 1.04348 0.74976 0.0661 Uiso 1 4 calc R
H12A H 0.1923 0.93673 0.73976 0.0701 Uiso 1 4 calc R
H12B H 0.13158 0.94413 0.75005 0.0701 Uiso 1 4 calc R
H12C H -0.00683 0.5441 0.153 0.0848 Uiso 1 4 calc R
H12D H 0.25766 0.52721 0.36603 0.0791 Uiso 1 4 calc R
H12E H 0.2601 0.51557 0.30184 0.0791 Uiso 1 4 calc R
H12F H 0.0063 0.56956 0.05441 0.0758 Uiso 1 4 calc R
H12G H 0.03504 0.5403 0.00974 0.0758 Uiso 1 4 calc R
H12H H 0.2486 0.62179 0.3025 0.1017 Uiso 1 4 calc R
H12I H 0.22546 0.62757 0.35777 0.1017 Uiso 1 4 calc R
H13A H 0.18833 1.12996 0.79212 0.0676 Uiso 1 4 calc R
H13B H 0.16583 1.09105 0.83622 0.0676 Uiso 1 4 calc R
H13C H 0.09772 0.70187 0.10834 0.0859 Uiso 1 4 calc R
H13D H 0.15758 0.67048 0.12357 0.0859 Uiso 1 4 calc R
H13E H 0.18447 0.35475 0.33913 0.0692 Uiso 1 4 calc R
H13F H 0.02784 1.04376 0.53391 0.0811 Uiso 1 4 calc R
H13G H 0.07493 1.06978 0.50722 0.0811 Uiso 1 4 calc R
H13H H 0.05794 1.13517 0.5752 0.0900 Uiso 1 4 calc R
H13I H 0.07302 1.08515 0.62311 0.0900 Uiso 1 4 calc R
H13J H 0.09732 0.87645 0.61826 0.0727 Uiso 1 4 calc R
H13K H 0.10816 0.8917 0.5578 0.0727 Uiso 1 4 calc R
H13L H 0.14154 1.16079 0.66947 0.0927 Uiso 1 4 calc R
H13M H 0.12815 1.19952 0.61243 0.0927 Uiso 1 4 calc R
H13N H 0.15743 0.25867 0.31235 0.0873 Uiso 1 4 calc R
H14A H 0.0963 0.31021 0.14956 0.0842 Uiso 1 4 calc R
H14B H 0.06289 0.39348 0.09977 0.0668 Uiso 1 4 calc R
H14C H 0.12507 0.38219 0.0946 0.0668 Uiso 1 4 calc R
H14F H 0.15706 0.88985 0.83205 0.0910 Uiso 1 4 calc R
H14G H 0.16772 0.85265 0.78093 0.0910 Uiso 1 4 calc R
H14H H 0.08764 0.54099 0.31497 0.0823 Uiso 1 4 calc R
H14I H 0.15202 0.80577 0.58678 0.0887 Uiso 1 4 calc R
H15A H 0.3541 0.94175 0.69731 0.0902 Uiso 1 4 calc R
H15B H 0.33723 0.90934 0.7487 0.0902 Uiso 1 4 calc R
H15C H 0.36646 1.10698 0.7506 0.0869 Uiso 1 4 calc R
H15D H 0.30941 1.10256 0.76921 0.0869 Uiso 1 4 calc R
H15E H 0.31002 1.18429 0.71121 0.0962 Uiso 1 4 calc R
H15F H 0.31575 1.14126 0.66095 0.0962 Uiso 1 4 calc R
H15G H 0.11346 0.23711 0.21853 0.0930 Uiso 1 4 calc R
H15H H 0.50327 0.4661 0.34512 0.1303 Uiso 1 4 calc R
H15K H 0.18548 0.6998 0.29548 0.1206 Uiso 1 4 calc R
H15L H 0.13775 0.65302 0.2975 0.1206 Uiso 1 4 calc R
H15M H 0.21805 0.72982 0.60351 0.1061 Uiso 1 4 calc R
H15P H 0.3357 0.83772 0.68966 0.0914 Uiso 1 4 calc R
H16A H 0.22237 1.18104 0.60674 0.0991 Uiso 1 4 calc R
H16B H 0.22063 1.21888 0.66178 0.0991 Uiso 1 4 calc R
H16C H 0.14295 0.72548 0.20092 0.1079 Uiso 1 4 calc R
H16D H 0.0921 0.68295 0.20217 0.1079 Uiso 1 4 calc R
H16E H 0.30127 0.99687 0.77303 0.0835 Uiso 1 4 calc R
H16F H 0.36602 1.00382 0.7757 0.0835 Uiso 1 4 calc R
H16I H 0.41406 0.46518 0.18232 0.1296 Uiso 1 4 calc R
H16J H 0.30888 0.74589 0.65372 0.1063 Uiso 1 4 calc R
H17A H 0.18417 1.16517 0.88758 0.1175 Uiso 1 4 calc R
H18A H 0.08942 0.89258 0.4191 0.0891 Uiso 1 4 calc R
H18B H 0.03279 0.92919 0.39817 0.0891 Uiso 1 4 calc R
H18C H 0.08485 0.95642 0.44455 0.0891 Uiso 1 4 calc R
H19A H 0.05215 0.369 0.30545 0.2264 Uiso 1 4 calc R
H19B H 0.00209 0.40603 0.31792 0.2264 Uiso 1 4 calc R
H19C H 0.01744 0.34299 0.34648 0.2264 Uiso 1 4 calc R
H19D H 0.60704 0.23969 0.64935 0.2912 Uiso 1 4 calc R
H19E H 0.63942 0.2067 0.60982 0.2912 Uiso 1 4 calc R
H19F H 0.63746 0.27673 0.61064 0.2912 Uiso 1 4 calc R
H84D H 0.08718 0.99265 0.36648 0.0964 Uiso 1 4 calc R
H87A H 0.36905 0.47052 0.25115 0.1017 Uiso 1 4 calc R
H87B H 0.39779 0.50197 0.30425 0.1017 Uiso 1 4 calc R
H87C H 0.39451 0.437 0.30394 0.1017 Uiso 1 4 calc R
H88A H 0.12812 0.53619 0.24122 0.0605 Uiso 1 4 calc R
H88B H 0.09932 0.57131 0.19059 0.0605 Uiso 1 4 calc R
H88C H 0.09692 0.50632 0.18809 0.0605 Uiso 1 4 calc R
O199 O 0.3969(13) 0.9250(12) 0.5917(13) 0.382(15) Uani 1 4 d .
H19N H 0.38094 0.89743 0.60388 0.4589 Uiso 1 4 calc R
C199 C 0.4237(10) 0.9555(12) 0.6327(10) 0.347(17) Uani 1 4 d .
H19K H 0.44675 0.92998 0.66198 0.4169 Uiso 1 4 calc R
H19L H 0.39751 0.97727 0.64876 0.4169 Uiso 1 4 calc R
H19M H 0.44761 0.98308 0.6194 0.4169 Uiso 1 4 calc R
H1CE H 0.18833 0.98863 1.10196 0.0549 Uiso 1 4 calc R
H1CF H 0.24745 0.99259 1.13598 0.0549 Uiso 1 4 calc R
H1CG H 0.22112 0.93436 1.12044 0.0549 Uiso 1 4 calc R
H1CC H 0.16983 1.0102 1.0083 0.0783 Uiso 1 4 calc R
H1CD H 0.19624 1.01015 0.92231 0.0769 Uiso 1 4 calc R
H1CB H 0.34197 0.93396 1.00286 0.0633 Uiso 1 4 calc R
H1CA H 0.31681 0.93757 1.08947 0.0631 Uiso 1 4 calc R
H1CH H 0.25887 0.98756 0.87395 0.0572 Uiso 1 4 calc R
H1CI H 0.29408 0.93477 0.89197 0.0572 Uiso 1 4 calc R
H1CJ H 0.31841 0.9941 0.90594 0.0572 Uiso 1 4 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O11 Mn1 O11 78.3(2) yes . 2_555
O11 Mn1 O15 98.60(19) yes . .
O11 Mn1 O15 176.8(2) yes . 2_555
O11 Mn1 O28 101.96(18) yes . .
O11 Mn1 O28 89.23(18) yes . 2_555
O11 Mn1 O15 176.8(2) yes 2_555 .
O11 Mn1 O15 98.60(19) yes 2_555 2_555
O11 Mn1 O28 89.23(18) yes 2_555 .
O11 Mn1 O28 101.96(18) yes 2_555 2_555
O15 Mn1 O15 84.5(2) yes . 2_555
O15 Mn1 O28 92.10(18) yes . .
O15 Mn1 O28 77.20(18) yes . 2_555
O15 Mn1 O28 77.20(18) yes 2_555 .
O15 Mn1 O28 92.10(18) yes 2_555 2_555
O28 Mn1 O28 165.6(2) yes . 2_555
O32 Mn2 O36 76.9(2) yes . .
O32 Mn2 O40 97.9(2) yes . .
O32 Mn2 O49 102.1(2) yes . .
O32 Mn2 O53 171.93(19) yes . .
O32 Mn2 O56 98.8(2) yes . .
O36 Mn2 O40 173.9(2) yes . .
O36 Mn2 O49 86.4(2) yes . .
O36 Mn2 O53 95.1(2) yes . .
O36 Mn2 O56 105.6(2) yes . .
O40 Mn2 O49 91.7(2) yes . .
O40 Mn2 O53 90.2(2) yes . .
O40 Mn2 O56 78.1(2) yes . .
O49 Mn2 O53 77.3(2) yes . .
O49 Mn2 O56 157.9(2) yes . .
O53 Mn2 O56 83.1(2) yes . .
O16 Mn3 O16 77.3(2) yes . 2_656
O16 Mn3 O22 100.4(2) yes . .
O16 Mn3 O22 173.8(2) yes . 2_656
O16 Mn3 O43 97.3(2) yes . .
O16 Mn3 O43 93.0(2) yes . 2_656
O16 Mn3 O22 173.8(2) yes 2_656 .
O16 Mn3 O22 100.4(2) yes 2_656 2_656
O16 Mn3 O43 93.0(2) yes 2_656 .
O16 Mn3 O43 97.3(2) yes 2_656 2_656
O22 Mn3 O22 82.4(3) yes . 2_656
O22 Mn3 O43 93.0(2) yes . .
O22 Mn3 O43 77.0(2) yes . 2_656
O22 Mn3 O43 77.0(2) yes 2_656 .
O22 Mn3 O43 93.0(2) yes 2_656 2_656
O43 Mn3 O43 166.8(3) yes . 2_656
O18 Mn4 O19 76.7(2) yes . .
O18 Mn4 O26 89.4(2) yes . .
O18 Mn4 O34 108.7(2) yes . .
O18 Mn4 O41 89.7(2) yes . .
O18 Mn4 O42 157.7(2) yes . .
O19 Mn4 O26 110.5(2) yes . .
O19 Mn4 O34 89.8(2) yes . .
O19 Mn4 O41 157.0(2) yes . .
O19 Mn4 O42 91.6(2) yes . .
O26 Mn4 O34 155.8(2) yes . .
O26 Mn4 O41 87.5(2) yes . .
O26 Mn4 O42 76.9(2) yes . .
O34 Mn4 O41 76.9(2) yes . .
O34 Mn4 O42 89.9(2) yes . .
O41 Mn4 O42 106.9(2) yes . .
O62 Mn5 O63 89.8(3) yes . .
O62 Mn5 O67 92.1(3) yes . .
O62 Mn5 O68 91.5(3) yes . .
O62 Mn5 O69 168.0(3) yes . .
O62 Mn5 O82 78.2(3) yes . .
O63 Mn5 O67 177.6(3) yes . .
O63 Mn5 O68 76.8(3) yes . .
O63 Mn5 O69 101.8(3) yes . .
O63 Mn5 O82 81.9(3) yes . .
O67 Mn5 O68 104.5(3) yes . .
O67 Mn5 O69 76.3(2) yes . .
O67 Mn5 O82 97.1(3) yes . .
O68 Mn5 O69 88.5(3) yes . .
O68 Mn5 O82 156.4(3) yes . .
O69 Mn5 O82 106.0(3) yes . .
O25 Cr6 O25 83.3(3) yes . 2_656
O25 Cr6 O35 173.0(2) yes . .
O25 Cr6 O35 92.4(3) yes . 2_656
O25 Cr6 O37 94.8(3) yes . .
O25 Cr6 O37 90.8(3) yes . 2_656
O25 Cr6 O35 92.4(3) yes 2_656 .
O25 Cr6 O35 173.0(2) yes 2_656 2_656
O25 Cr6 O37 90.8(3) yes 2_656 .
O25 Cr6 O37 94.8(3) yes 2_656 2_656
O35 Cr6 O35 92.3(3) yes . 2_656
O35 Cr6 O37 90.8(3) yes . .
O35 Cr6 O37 84.0(3) yes . 2_656
O35 Cr6 O37 84.0(3) yes 2_656 .
O35 Cr6 O37 90.8(3) yes 2_656 2_656
O37 Cr6 O37 172.4(3) yes . 2_656
O23 Cr7 O27 82.9(2) yes . .
O23 Cr7 O31 176.8(2) yes . .
O23 Cr7 O33 90.5(2) yes . .
O23 Cr7 O38 93.7(2) yes . .
O23 Cr7 O48 95.3(2) yes . .
O27 Cr7 O31 93.9(2) yes . .
O27 Cr7 O33 95.7(2) yes . .
O27 Cr7 O38 176.6(2) yes . .
O27 Cr7 O48 90.3(2) yes . .
O31 Cr7 O33 90.6(2) yes . .
O31 Cr7 O38 89.4(2) yes . .
O31 Cr7 O48 84.0(2) yes . .
O33 Cr7 O38 83.8(2) yes . .
O33 Cr7 O48 172.2(2) yes . .
O38 Cr7 O48 90.6(3) yes . .
O50 Cr8 O51 83.5(3) yes . .
O50 Cr8 O55 176.3(3) yes . .
O50 Cr8 O60 93.3(2) yes . .
O50 Cr8 O61 91.5(3) yes . .
O50 Cr8 O65 89.9(3) yes . .
O51 Cr8 O55 96.1(3) yes . .
O51 Cr8 O60 90.2(3) yes . .
O51 Cr8 O61 171.6(3) yes . .
O51 Cr8 O65 89.2(3) yes . .
O55 Cr8 O60 83.0(2) yes . .
O55 Cr8 O61 89.3(3) yes . .
O55 Cr8 O65 93.8(3) yes . .
O60 Cr8 O61 96.8(3) yes . .
O60 Cr8 O65 176.7(3) yes . .
O61 Cr8 O65 84.0(3) yes . .
O12 Cr9 O13 83.0(2) yes . .
O12 Cr9 O17 94.0(2) yes . .
O12 Cr9 O20 92.9(2) yes . .
O12 Cr9 O24 176.4(2) yes . .
O12 Cr9 O29 94.3(2) yes . .
O13 Cr9 O17 174.6(2) yes . .
O13 Cr9 O20 92.2(2) yes . .
O13 Cr9 O24 95.5(2) yes . .
O13 Cr9 O29 94.2(2) yes . .
O17 Cr9 O20 83.4(2) yes . .
O17 Cr9 O24 87.7(2) yes . .
O17 Cr9 O29 90.5(2) yes . .
O20 Cr9 O24 90.4(2) yes . .
O20 Cr9 O29 170.9(2) yes . .
O24 Cr9 O29 82.5(2) yes . .
O14 Cr10 O14 83.0(2) yes . 2_555
O14 Cr10 O21 90.8(2) yes . .
O14 Cr10 O21 96.9(2) yes . 2_555
O14 Cr10 O30 172.24(19) yes . .
O14 Cr10 O30 92.8(2) yes . 2_555
O14 Cr10 O21 96.9(2) yes 2_555 .
O14 Cr10 O21 90.8(2) yes 2_555 2_555
O14 Cr10 O30 92.8(2) yes 2_555 .
O14 Cr10 O30 172.24(19) yes 2_555 2_555
O21 Cr10 O21 169.8(2) yes . 2_555
O21 Cr10 O30 83.2(2) yes . .
O21 Cr10 O30 89.7(2) yes . 2_555
O21 Cr10 O30 89.7(2) yes 2_555 .
O21 Cr10 O30 83.2(2) yes 2_555 2_555
O30 Cr10 O30 92.1(2) yes . 2_555
Mn1 O11 C190 112.4(5) yes . .
Cr9 O12 C89 114.0(5) yes . .
Cr9 O13 C90 114.4(5) yes . .
Cr10 O14 C190 113.3(5) yes . .
Mn1 O15 C91 111.3(5) yes . .
Mn3 O16 C93 112.9(6) yes . .
Cr9 O17 C101 110.9(4) yes . .
Mn4 O18 C90 113.3(5) yes . .
Mn4 O19 C89 112.8(5) yes . .
Cr9 O20 C95 112.6(4) yes . .
Cr10 O21 C96 112.4(5) yes . .
Mn3 O22 C109 112.0(6) yes . 2_656
Cr7 O23 C91 113.7(4) yes . .
Cr9 O24 C125 112.6(5) yes . .
Cr6 O25 C93 113.2(6) yes . .
Mn4 O26 C111 113.2(4) yes . 2_545
Cr7 O27 C97 112.7(5) yes . 2_555
Mn1 O28 C97 112.7(4) yes . .
Cr9 O29 C110 112.2(5) yes . .
Cr10 O30 C102 113.8(5) yes . .
Cr7 O31 C103 112.9(4) yes . .
Mn2 O32 C95 112.9(5) yes . .
Cr7 O33 C105 112.1(5) yes . .
Mn4 O34 C108 113.1(5) yes . .
Cr6 O35 C122 113.3(6) yes . .
Mn2 O36 C101 113.1(4) yes . .
Cr6 O37 C121 112.7(5) yes . .
Cr7 O38 C100 112.0(5) yes . .
C118 O39 C143 115.7(6) yes . .
Mn2 O40 C102 112.3(5) yes . .
Mn4 O41 C107 113.8(6) yes . .
Mn4 O42 C103 113.8(5) yes . 2_545
Mn3 O43 C106 112.6(5) yes . .
C116 O44 C135 116.3(7) yes . .
C99 O45 C115 116.3(6) yes . .
C104 O46 C128 115.3(6) yes . .
C151 O47 C162 112.8(6) yes . .
Cr7 O48 C111 113.1(5) yes . .
Mn2 O49 C100 112.8(5) yes . 4_575
Cr8 O50 C107 113.5(5) yes . .
Cr8 O51 C108 112.1(5) yes . .
C117 O52 C137 116.4(7) yes . .
Mn2 O53 C105 111.1(5) yes . 4_575
C119 O54 C120 112.8(6) yes . .
Cr8 O55 C109 113.2(5) yes . .
Mn2 O56 C96 110.8(6) yes . .
C136 O57 C138 110.7(8) yes . .
C126 O58 C150 117.0(7) yes . .
C127 O59 C129 112.0(7) yes . .
Cr8 O60 C106 113.0(5) yes . .
Cr8 O61 C134 112.7(7) yes . .
Mn5 O62 C122 111.5(6) yes . 1_565
Mn5 O63 C134 112.6(7) yes . 3_666
C130 O64 C168 115.3(7) yes . .
Cr8 O65 C132 112.7(6) yes . .
C114 O66 C131 112.9(7) yes . .
Mn5 O67 C110 111.6(6) yes . .
Mn5 O68 C132 113.1(7) yes . 3_666
Mn5 O69 C125 114.2(5) yes . .
C152 O70 C160 114.2(8) yes . .
C145 O71 C183 109.9(10) yes . .
C145 O71B C283 110.1(16) yes . .
C171 O72 C182 124.5(16) yes . .
C172 O73 C174 120.8(16) yes . .
C148 O74 C181 108.8(12) yes . .
C185 O75 C186 108.5(16) yes . .
C285 O75B C286 117(2) yes . .
C155 O76 C163 112.9(16) yes . .
C255 O76B C263 108(3) yes . .
C144 O77 C158 113.0(11) yes . .
C244 O77B C258 115.1(19) yes . .
C156 O78 C161 113.0(9) yes . .
C178 O79 C184 115.4(17) yes . .
C142 O80 C164 103.3(14) yes . .
C166 O81 C177 116.6(15) yes . .
Mn5 O82 C121 111.9(6) yes . 2_666
C271 O172 C282 170(4) yes . .
C272 O173 C274 117(2) yes . .
C248 O174 C281 98.1(19) yes . .
C278 O179 C284 114(2) yes . .
C242 O180 C264 111(2) yes . .
C266 O181 C277 131(3) yes . .
O12 C89 O19 126.6(8) yes . .
O12 C89 C90 114.5(7) yes . .
O19 C89 C90 118.9(7) yes . .
O13 C90 O18 127.8(8) yes . .
O13 C90 C89 114.1(7) yes . .
O18 C90 C89 118.1(7) yes . .
O15 C91 O23 126.5(6) yes . .
O15 C91 C97 119.1(6) yes . 2_555
O23 C91 C97 114.4(5) yes . 2_555
N86 C92 C112 120.4(6) yes . .
N86 C92 C140 118.4(7) yes . .
C112 C92 C140 121.2(7) yes . .
O16 C93 O25 126.7(8) yes . .
O16 C93 C93 118.4(8) yes . 2_656
O25 C93 C93 115.0(8) yes . 2_656
N85 C94 C123 120.5(7) yes . .
N85 C94 C146 117.5(6) yes . .
C123 C94 C146 122.0(7) yes . .
O20 C95 O32 126.4(6) yes . .
O20 C95 C101 115.2(6) yes . .
O32 C95 C101 118.4(7) yes . .
O21 C96 O56 126.1(8) yes . .
O21 C96 C102 115.4(6) yes . .
O56 C96 C102 118.5(7) yes . .
O27 C97 O28 126.4(6) yes 2_555 .
O27 C97 C91 115.6(7) yes 2_555 2_555
O28 C97 C91 118.0(5) yes . 2_555
N88 C98 C124 120.0(7) yes . .
N88 C98 C147 119.1(7) yes . .
C124 C98 C147 120.8(9) yes . .
O45 C99 C118 115.3(7) yes . .
O45 C99 C133 125.5(6) yes . .
C118 C99 C133 119.2(8) yes . .
O38 C100 O49 125.1(8) yes . 4_574
O38 C100 C105 115.6(7) yes . .
O49 C100 C105 119.3(8) yes 4_574 .
O17 C101 O36 125.1(6) yes . .
O17 C101 C95 116.4(7) yes . .
O36 C101 C95 118.4(6) yes . .
O30 C102 O40 127.0(8) yes . .
O30 C102 C96 114.6(7) yes . .
O40 C102 C96 118.3(6) yes . .
O31 C103 O42 126.8(7) yes . 2_565
O31 C103 C111 115.7(6) yes . .
O42 C103 C111 117.5(8) yes 2_565 .
O46 C104 C143 109.0(7) yes . .
O33 C105 O53 125.8(8) yes . 4_574
O33 C105 C100 115.3(8) yes . .
O53 C105 C100 118.9(8) yes 4_574 .
O43 C106 O60 126.4(7) yes . .
O43 C106 C109 119.3(7) yes . .
O60 C106 C109 114.2(8) yes . .
O41 C107 O50 127.5(8) yes . .
O41 C107 C108 117.7(8) yes . .
O50 C107 C108 114.8(7) yes . .
O34 C108 O51 127.1(7) yes . .
O34 C108 C107 118.0(6) yes . .
O51 C108 C107 114.8(8) yes . .
O22 C109 O55 126.8(8) yes 2_656 .
O22 C109 C106 117.5(8) yes 2_656 .
O55 C109 C106 115.7(7) yes . .
O29 C110 O67 125.2(8) yes . .
O29 C110 C125 115.7(7) yes . .
O67 C110 C125 119.2(9) yes . .
O26 C111 O48 127.2(7) yes 2_565 .
O26 C111 C103 118.7(6) yes 2_565 .
O48 C111 C103 114.1(7) yes . .
C92 C112 C123 119.3(6) yes . .
N87 C113 C154 122.7(9) yes . .
N87 C113 C165 117.9(8) yes . .
C154 C113 C165 119.3(11) yes . .
O66 C114 C128 107.7(8) yes . .
O45 C115 C127 108.6(6) yes . .
O44 C116 C137 108.1(7) yes . .
O52 C117 C126 115.8(8) yes . .
O52 C117 C149 124.4(8) yes . .
C126 C117 C149 119.8(9) yes . .
O39 C118 C99 115.1(7) yes . .
O39 C118 C141 125.6(6) yes . .
C99 C118 C141 119.3(8) yes . .
O54 C119 C130 108.9(6) yes . .
O54 C120 C145 108.6(6) yes . .
O37 C121 O82 126.5(9) yes . 2_646
O37 C121 C122 115.0(7) yes . 2_656
O82 C121 C122 118.5(9) yes 2_646 2_656
O35 C122 O62 127.1(9) yes . 1_545
O35 C122 C121 114.6(9) yes . 2_656
O62 C122 C121 118.3(7) yes 1_545 2_656
C94 C123 C112 119.4(8) yes . .
C98 C124 C147 119.8(8) yes . 2_555
O24 C125 O69 127.3(8) yes . .
O24 C125 C110 114.7(8) yes . .
O69 C125 C110 118.0(7) yes . .
O58 C126 C117 115.9(8) yes . .
O58 C126 C159 125.1(8) yes . .
C117 C126 C159 119.0(9) yes . .
O59 C127 C115 109.3(7) yes . .
O46 C128 C114 112.6(6) yes . .
O59 C129 C156 108.3(9) yes . .
O64 C130 C119 107.9(7) yes . .
O66 C131 C161 109.2(9) yes . .
O65 C132 O68 125.2(10) yes . 3_666
O65 C132 C134 114.3(9) yes . .
O68 C132 C134 120.4(10) yes 3_666 .
C99 C133 C139 120.7(7) yes . .
O61 C134 O63 127.1(10) yes . 3_666
O61 C134 C132 116.0(10) yes . .
O63 C134 C132 117.0(10) yes 3_666 .
O44 C135 C136 113.4(6) yes . .
O57 C136 C135 108.9(8) yes . .
O52 C137 C116 108.0(7) yes . .
O57 C138 C160 108.1(9) yes . .
C133 C139 C153 120.0(9) yes . .
C92 C140 C146 119.7(8) yes . .
C118 C141 C153 120.0(8) yes . .
O80 C142 C178 102.6(17) yes . .
O39 C143 C104 107.7(7) yes . .
O77 C144 C163 110.7(13) yes . .
O71 C145 C120 121.9(10) yes . .
O71B C145 C120 99.8(9) yes . .
C94 C146 C140 118.3(7) yes . .
C98 C147 C124 119.2(7) yes . 2_555
O74 C148 C166 106.6(12) yes . .
C117 C149 C157 118.6(9) yes . .
O58 C150 C162 109.1(7) yes . .
O47 C151 C152 108.9(7) yes . .
O70 C152 C151 107.8(9) yes . .
C139 C153 C141 120.8(9) yes . .
C113 C154 C165 121.8(10) yes . 2_655
O76 C155 C185 105.4(17) yes . .
O78 C156 C129 106.6(10) yes . .
C149 C157 C167 121.9(10) yes . .
O77 C158 C183 109.1(13) yes . .
C126 C159 C167 121.9(10) yes . .
O70 C160 C138 108.0(9) yes . .
O78 C161 C131 111.2(10) yes . .
O47 C162 C150 110.5(7) yes . .
O76 C163 C144 111.1(15) yes . .
O80 C164 C171 95.8(15) yes . .
C113 C165 C154 118.9(9) yes . 2_655
O81 C166 C148 113.0(14) yes . .
C157 C167 C159 118.9(11) yes . .
O64 C168 C170 124.6(8) yes . .
O64 C168 C186 113.5(13) yes . .
O64 C168 C286 116.6(16) yes . .
C170 C168 C186 121.8(14) yes . .
C170 C168 C286 116.9(17) yes . .
C170 C169 C173 122(2) yes . .
C168 C170 C169 118.0(14) yes . .
C168 C170 C269 120.0(15) yes . .
O72 C171 C164 115.6(19) yes . .
O73 C172 C181 113.2(15) yes . .
C169 C173 C187 120(2) yes . .
O73 C174 C175 121.1(16) yes . .
O73 C174 C184 113.8(17) yes . .
C175 C174 C184 124(2) yes . .
C174 C175 C176 116.6(17) yes . .
C175 C176 C179 121(2) yes . .
O81 C177 C182 109.5(17) yes . .
O79 C178 C142 104.2(16) yes . .
C176 C179 C180 120(2) yes . .
C179 C180 C184 119.4(17) yes . .
O74 C181 C172 105.2(13) yes . .
O72 C182 C177 116.2(15) yes . .
O71 C183 C158 109.7(12) yes . .
O79 C184 C174 119.0(19) yes . .
O79 C184 C180 123.0(16) yes . .
C174 C184 C180 118.0(18) yes . .
O75 C185 C155 97.4(15) yes . .
O75 C186 C168 115.8(18) yes . .
O75 C186 C187 125.6(19) yes . .
C168 C186 C187 118(2) yes . .
C173 C187 C186 119(2) yes . .
O11 C190 O14 126.8(7) yes . .
O11 C190 C190 118.2(6) yes . 2_555
O14 C190 C190 115.0(6) yes . 2_555
N191 C192 C193 175(3) yes . .
N194 C195 C196 177(3) yes . .
O180 C242 C278 97(2) yes . .
O77B C244 C263 118(2) yes . .
O174 C248 C266 96(2) yes . .
O76B C255 C285 106(3) yes . .
O77B C258 C283 109.6(19) yes . .
O76B C263 C244 122(3) yes . .
O180 C264 C271 94(2) yes . .
O181 C266 C248 107(3) yes . .
C170 C269 C273 118(3) yes . .
O172 C271 C264 149(5) yes . .
O173 C272 C281 110(2) yes . .
C269 C273 C287 123(3) yes . .
O173 C274 C275 118(2) yes . .
O173 C274 C284 116(2) yes . .
C275 C274 C284 125(2) yes . .
C274 C275 C276 121(2) yes . .
C275 C276 C279 116(2) yes . .
O181 C277 C282 106(3) yes . .
O179 C278 C242 96(2) yes . .
C276 C279 C280 120(2) yes . .
C279 C280 C284 125(2) yes . .
O174 C281 C272 113(2) yes . .
O172 C282 C277 106(3) yes . .
O71B C283 C258 108.0(19) yes . .
O179 C284 C274 120(2) yes . .
O179 C284 C280 126.6(19) yes . .
C274 C284 C280 113(2) yes . .
O75B C285 C255 98(2) yes . .
O75B C286 C168 113(2) yes . .
O75B C286 C287 124(2) yes . .
C168 C286 C287 123(3) yes . .
C273 C287 C286 119(3) yes . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mn1 O11 2.161(5) yes .
Mn1 O11 2.161(5) yes 2_555
Mn1 O15 2.203(5) yes .
Mn1 O15 2.203(5) yes 2_555
Mn1 O28 2.190(4) yes .
Mn1 O28 2.190(4) yes 2_555
Mn2 O32 2.183(6) yes .
Mn2 O36 2.182(5) yes .
Mn2 O40 2.155(5) yes .
Mn2 O49 2.167(7) yes .
Mn2 O53 2.233(6) yes .
Mn2 O56 2.180(6) yes .
Mn3 O16 2.170(6) yes .
Mn3 O16 2.170(6) yes 2_656
Mn3 O22 2.206(7) yes .
Mn3 O22 2.206(7) yes 2_656
Mn3 O43 2.190(5) yes .
Mn3 O43 2.190(5) yes 2_656
Mn4 O18 2.179(6) yes .
Mn4 O19 2.189(6) yes .
Mn4 O26 2.188(5) yes .
Mn4 O34 2.192(5) yes .
Mn4 O41 2.183(7) yes .
Mn4 O42 2.178(6) yes .
Mn5 O62 2.189(6) yes .
Mn5 O63 2.229(8) yes .
Mn5 O67 2.221(8) yes .
Mn5 O68 2.166(8) yes .
Mn5 O69 2.178(6) yes .
Mn5 O82 2.145(8) yes .
Cr6 O25 1.976(7) yes .
Cr6 O25 1.976(7) yes 2_656
Cr6 O35 1.970(7) yes .
Cr6 O35 1.970(7) yes 2_656
Cr6 O37 1.963(5) yes .
Cr6 O37 1.963(5) yes 2_656
Cr7 O23 1.975(5) yes .
Cr7 O27 1.988(6) yes .
Cr7 O31 1.972(5) yes .
Cr7 O33 1.969(6) yes .
Cr7 O38 1.971(6) yes .
Cr7 O48 1.967(6) yes .
Cr8 O50 1.962(6) yes .
Cr8 O51 1.977(7) yes .
Cr8 O55 1.969(6) yes .
Cr8 O60 1.985(7) yes .
Cr8 O61 1.967(8) yes .
Cr8 O65 1.968(7) yes .
Cr9 O12 1.959(6) yes .
Cr9 O13 1.961(6) yes .
Cr9 O17 1.979(6) yes .
Cr9 O20 1.976(4) yes .
Cr9 O24 1.982(6) yes .
Cr9 O29 1.987(5) yes .
Cr10 O14 1.978(5) yes .
Cr10 O14 1.978(5) yes 2_555
Cr10 O21 1.979(4) yes .
Cr10 O21 1.979(4) yes 2_555
Cr10 O30 1.966(6) yes .
Cr10 O30 1.966(6) yes 2_555
O11 C190 1.238(9) yes .
O12 C89 1.280(10) yes .
O13 C90 1.273(10) yes .
O14 C190 1.262(9) yes .
O15 C91 1.233(8) yes .
O16 C93 1.228(11) yes .
O17 C101 1.271(8) yes .
O18 C90 1.221(10) yes .
O19 C89 1.215(10) yes .
O20 C95 1.255(9) yes .
O21 C96 1.262(10) yes .
O22 C109 1.246(10) yes 2_656
O23 C91 1.268(9) yes .
O24 C125 1.266(9) yes .
O25 C93 1.280(11) yes .
O26 C111 1.215(11) yes 2_545
O27 C97 1.256(8) yes 2_555
O28 C97 1.240(9) yes .
O29 C110 1.272(12) yes .
O30 C102 1.253(9) yes .
O31 C103 1.260(11) yes .
O32 C95 1.241(8) yes .
O33 C105 1.273(10) yes .
O34 C108 1.233(11) yes .
O35 C122 1.263(10) yes .
O36 C101 1.239(10) yes .
O37 C121 1.276(13) yes .
O38 C100 1.262(11) yes .
O39 C118 1.387(10) yes .
O39 C143 1.441(8) yes .
O40 C102 1.233(10) yes .
O41 C107 1.225(9) yes .
O42 C103 1.227(9) yes 2_545
O43 C106 1.230(12) yes .
O44 C116 1.434(11) yes .
O44 C135 1.425(11) yes .
O45 C99 1.369(11) yes .
O45 C115 1.452(8) yes .
O46 C104 1.425(11) yes .
O46 C128 1.434(10) yes .
O47 C151 1.436(12) yes .
O47 C162 1.408(12) yes .
O48 C111 1.283(9) yes .
O49 C100 1.245(10) yes 4_575
O50 C107 1.245(11) yes .
O51 C108 1.264(9) yes .
O52 C117 1.394(11) yes .
O52 C137 1.438(9) yes .
O53 C105 1.235(12) yes 4_575
O54 C119 1.408(10) yes .
O54 C120 1.408(10) yes .
O55 C109 1.257(12) yes .
O56 C96 1.240(9) yes .
O57 C136 1.435(12) yes .
O57 C138 1.412(11) yes .
O58 C126 1.358(11) yes .
O58 C150 1.435(9) yes .
O59 C127 1.441(11) yes .
O59 C129 1.413(13) yes .
O60 C106 1.265(10) yes .
O61 C134 1.264(13) yes .
O62 C122 1.218(13) yes 1_565
O63 C134 1.236(15) yes 3_666
O64 C130 1.418(9) yes .
O64 C168 1.396(12) yes .
O65 C132 1.286(14) yes .
O66 C114 1.410(10) yes .
O66 C131 1.406(11) yes .
O67 C110 1.239(10) yes .
O68 C132 1.226(13) yes 3_666
O69 C125 1.229(12) yes .
O70 C152 1.417(13) yes .
O70 C160 1.411(12) yes .
O71 C145 1.312(14) yes .
O71 C183 1.40(2) yes .
O71B C145 1.64(2) yes .
O71B C283 1.41(3) yes .
O72 C171 1.35(2) yes .
O72 C182 1.37(2) yes .
O73 C172 1.34(2) yes .
O73 C174 1.43(3) yes .
O74 C148 1.35(2) yes .
O74 C181 1.45(2) yes .
O75 C185 1.61(2) yes .
O75 C186 1.41(3) yes .
O75B C285 1.58(3) yes .
O75B C286 1.39(4) yes .
O76 C155 1.45(2) yes .
O76 C163 1.45(2) yes .
O76B C255 1.47(4) yes .
O76B C263 1.44(4) yes .
O77 C144 1.375(16) yes .
O77 C158 1.432(18) yes .
O77B C244 1.34(3) yes .
O77B C258 1.42(3) yes .
O78 C156 1.439(12) yes .
O78 C161 1.350(13) yes .
O79 C178 1.41(2) yes .
O79 C184 1.31(3) yes .
O80 C142 1.44(2) yes .
O80 C164 1.64(3) yes .
O81 C166 1.303(19) yes .
O81 C177 1.37(3) yes .
O82 C121 1.235(10) yes 2_666
O84 C188 1.381(14) yes .
O172 C271 1.27(5) yes .
O172 C282 1.28(5) yes .
O173 C272 1.35(3) yes .
O173 C274 1.44(3) yes .
O174 C248 1.39(4) yes .
O174 C281 1.48(3) yes .
O179 C278 1.44(3) yes .
O179 C284 1.30(3) yes .
O180 C242 1.41(4) yes .
O180 C264 1.64(4) yes .
O181 C266 1.27(4) yes .
O181 C277 1.33(4) yes .
N85 C94 1.480(10) yes .
N86 C92 1.476(10) yes .
N87 C113 1.485(14) yes .
N88 C98 1.472(11) yes .
N191 C192 1.25(3) yes .
N194 C195 1.19(3) yes .
C89 C90 1.547(11) yes .
C91 C97 1.553(10) yes 2_555
C92 C112 1.360(11) yes .
C92 C140 1.375(10) yes .
C93 C93 1.544(13) yes 2_656
C94 C123 1.355(9) yes .
C94 C146 1.378(12) yes .
C95 C101 1.531(9) yes .
C96 C102 1.554(12) yes .
C98 C124 1.355(11) yes .
C98 C147 1.382(11) yes .
C99 C118 1.411(10) yes .
C99 C133 1.381(12) yes .
C100 C105 1.540(12) yes .
C103 C111 1.565(10) yes .
C104 C143 1.477(13) yes .
C106 C109 1.550(11) yes .
C107 C108 1.569(12) yes .
C110 C125 1.535(12) yes .
C112 C123 1.399(12) yes .
C113 C154 1.354(13) yes .
C113 C165 1.367(15) yes .
C114 C128 1.513(13) yes .
C115 C127 1.457(14) yes .
C116 C137 1.484(14) yes .
C117 C126 1.377(12) yes .
C117 C149 1.396(13) yes .
C118 C141 1.395(13) yes .
C119 C130 1.502(12) yes .
C120 C145 1.500(13) yes .
C121 C122 1.565(13) yes 2_656
C124 C147 1.387(15) yes 2_555
C126 C159 1.398(14) yes .
C129 C156 1.439(16) yes .
C131 C161 1.480(14) yes .
C132 C134 1.549(15) yes .
C133 C139 1.391(13) yes .
C135 C136 1.509(13) yes .
C138 C160 1.510(18) yes .
C139 C153 1.365(13) yes .
C140 C146 1.395(13) yes .
C141 C153 1.383(13) yes .
C142 C178 1.51(3) yes .
C144 C163 1.45(2) yes .
C148 C166 1.71(2) yes .
C149 C157 1.402(16) yes .
C150 C162 1.464(15) yes .
C151 C152 1.452(14) yes .
C154 C165 1.382(19) yes 2_655
C155 C185 1.55(3) yes .
C157 C167 1.350(17) yes .
C158 C183 1.49(2) yes .
C159 C167 1.358(16) yes .
C164 C171 1.53(3) yes .
C168 C170 1.392(17) yes .
C168 C186 1.39(2) yes .
C168 C286 1.45(3) yes .
C169 C170 1.37(3) yes .
C169 C173 1.37(3) yes .
C170 C269 1.54(4) yes .
C172 C181 1.47(2) yes .
C173 C187 1.39(4) yes .
C174 C175 1.31(3) yes .
C174 C184 1.39(2) yes .
C175 C176 1.41(3) yes .
C176 C179 1.39(2) yes .
C177 C182 1.45(2) yes .
C179 C180 1.34(3) yes .
C180 C184 1.40(3) yes .
C186 C187 1.43(3) yes .
C190 C190 1.552(11) yes 2_555
C192 C193 1.77(3) yes .
C195 C196 1.40(3) yes .
C242 C278 1.51(4) yes .
C244 C263 1.41(4) yes .
C248 C266 1.75(4) yes .
C255 C285 1.53(4) yes .
C258 C283 1.49(3) yes .
C264 C271 1.46(5) yes .
C269 C273 1.36(5) yes .
C272 C281 1.43(4) yes .
C273 C287 1.38(5) yes .
C274 C275 1.29(3) yes .
C274 C284 1.40(3) yes .
C275 C276 1.43(3) yes .
C276 C279 1.40(3) yes .
C277 C282 1.47(6) yes .
C279 C280 1.35(3) yes .
C280 C284 1.39(3) yes .
C286 C287 1.43(5) yes .
O199 C199 1.26(4) yes .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N85 H1CH O54 . 2.927(5) 0.910 2.063 158.0 no
N85 H1CH O64 . 3.000(7) 0.910 2.379 125.5 no
N85 H1CI O71 . 2.892(10) 0.910 2.260 126.2 no
N85 H1CI O71B . 2.885(14) 0.910 2.215 130.0 no
N85 H1CI O77 . 2.980(10) 0.910 2.197 143.9 no
N85 H1CI O77B . 2.703(15) 0.910 1.933 141.3 no
N85 H1CJ O75 . 2.961(18) 0.910 2.175 144.3 no
N85 H1CJ O75B . 2.73(2) 0.910 1.961 141.0 no
N85 H1CJ O76 . 2.866(12) 0.910 2.183 131.3 no
N86 H1CE O44 4_575 3.038(6) 0.910 2.191 154.8 no
N86 H1CE O52 4_575 2.937(7) 0.910 2.312 125.7 no
N86 H1CF O47 4_575 2.920(6) 0.910 2.274 127.6 no
N86 H1CF O58 4_575 2.923(6) 0.910 2.090 151.5 no
N86 H1CG O57 4_575 2.840(7) 0.910 2.265 120.8 no
N86 H1CG O70 4_575 2.970(7) 0.910 2.121 154.7 no
N87 H87A O174 . 2.681(14) 0.910 1.840 152.7 no
N88 H88A O45 . 2.952(6) 0.910 2.367 122.0 no
N88 H88A O59 . 2.910(6) 0.910 2.034 161.1 no
N88 H88B O66 . 2.817(7) 0.910 1.969 154.3 no
N88 H88B O78 . 2.962(8) 0.910 2.379 121.9 no
N88 H88C O39 . 2.948(7) 0.910 2.096 155.4 no
N88 H88C O46 . 3.038(6) 0.910 2.411 126.2 no
