#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:56:27 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129015.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_7129015
loop_
_publ_author_name
'Shylin, Sergii I.'
'Pogrebetsky, James L.'
'Husak, Alina O.'
'Bykov, Dmytro'
'Mokhir, Andriy'
'Hampel, Frank'
'Shova, Sergiu'
'Ozarowski, Andrew'
'Gumienna-Kontecka, Elzbieta'
'Fritsky, Igor O.'
_publ_section_title
;
 Expanding manganese(IV) aqueous chemistry: unusually stable water-soluble
 hexahydrazide clathrochelate complexes.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11060
_journal_page_last               11063
_journal_paper_doi               10.1039/d1cc04870h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'2(C24 H20 As), C12 H12 Mn N12 O6, 13.5(H2 O)'
_chemical_formula_sum            'C60 H79 As2 Mn N12 O19.5'
_chemical_formula_weight         1485.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-11 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0876(3)
_cell_length_b                   21.1132(2)
_cell_length_c                   29.7036(3)
_cell_measurement_reflns_used    17469
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      61.5530
_cell_measurement_theta_min      2.9740
_cell_volume                     13224.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   70.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   63.00  152.00   1.0000    6.1150
omega____ theta____ kappa____ phi______ frames
    -       82.5931   45.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega   95.00  156.00   1.0000    6.1150
omega____ theta____ kappa____ phi______ frames
    -       82.5931  125.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega   65.00  154.00   1.0000    6.1150
omega____ theta____ kappa____ phi______ frames
    -       82.5931   77.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   98.00   1.0000    6.1150
omega____ theta____ kappa____ phi______ frames
    -       82.5931  -45.0000  120.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0299257000
_diffrn_orient_matrix_UB_12      0.0426437000
_diffrn_orient_matrix_UB_13      -0.0363330000
_diffrn_orient_matrix_UB_21      0.0666401000
_diffrn_orient_matrix_UB_22      0.0174686000
_diffrn_orient_matrix_UB_23      -0.0173030000
_diffrn_orient_matrix_UB_31      -0.0020255000
_diffrn_orient_matrix_UB_32      -0.0565056000
_diffrn_orient_matrix_UB_33      -0.0327502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32460
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.614
_diffrn_reflns_theta_min         2.975
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             6160
_exptl_crystal_recrystallization_method 'crystallized from H2O'
_exptl_crystal_size_max          0.1428
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.1202
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0760P)²+10.9517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8448
_reflns_number_total             9514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04870h2.cif
_cod_data_source_block           anm01
_cod_depositor_comments
'Adding full bibliography for 7129015--7129016.cif.'
_cod_original_formula_sum        'C60 H79 As2 Mn N12 O19.50'
_cod_database_code               7129015
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C32 H28 N12 O6 As Mn'
_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.
;
_reflns_odcompleteness_completeness 79.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O301(0.5) H30K(0.5) H30L(0.5)
3.a Free rotating group:
 O312(H31A,H31B), O313(H31C,H31D), O303(H30A,H30B), O309(H30C,H30D), O307(H30E,
 H30F), O302(H30G,H30H), O310(H31E,H31F), O308(H30I,H30J), O301(H30K,H30L),
 O306(H30M,H30N), O311(H31G,H31H), O304(H30O,H30P), O314(H31I,H31J), O305(H30Q,
 H30R)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), C132(H132), C133(H133), C134(H134),
 C135(H135), C136(H136), C202(H202), C203(H203), C204(H204), C205(H205),
 C206(H206), C213(H213), C214(H214), C215(H215), C216(H216), C217(H217),
 C222(H222), C223(H223), C224(H224), C225(H225), C226(H226), C232(H232),
 C233(H233), C234(H234), C235(H235), C236(H236)
;
_olex2_date_sample_data_collection 2015-07-20
_olex2_date_sample_submission    1436911200
_olex2_exptl_crystal_mounting_method 'mounted on a loop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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_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
C101 C 0.21597(17) 0.79250(15) 0.57796(10) 0.0258(7) Uani 1 1 d . . . . .
C102 C 0.21958(18) 0.83810(15) 0.61174(11) 0.0292(8) Uani 1 1 d . . . . .
H102 H 0.2594 0.8555 0.6201 0.035 Uiso 1 1 calc R . . . .
C103 C 0.1645(2) 0.85794(16) 0.63315(11) 0.0338(8) Uani 1 1 d . . . . .
H103 H 0.1665 0.8890 0.6563 0.041 Uiso 1 1 calc R . . . .
C104 C 0.10659(19) 0.83219(16) 0.62064(12) 0.0339(8) Uani 1 1 d . . . . .
H104 H 0.0689 0.8461 0.6350 0.041 Uiso 1 1 calc R . . . .
C105 C 0.10326(18) 0.78631(17) 0.58730(12) 0.0335(8) Uani 1 1 d . . . . .
H105 H 0.0634 0.7687 0.5791 0.040 Uiso 1 1 calc R . . . .
C106 C 0.15822(17) 0.76615(15) 0.56597(11) 0.0274(7) Uani 1 1 d . . . . .
H106 H 0.1563 0.7345 0.5433 0.033 Uiso 1 1 calc R . . . .
C111 C 0.32852(17) 0.84342(15) 0.52186(11) 0.0274(7) Uani 1 1 d . . . . .
C112 C 0.2990(2) 0.86862(15) 0.48364(12) 0.0337(8) Uani 1 1 d . . . . .
H112 H 0.2627 0.8486 0.4711 0.040 Uiso 1 1 calc R . . . .
C113 C 0.3234(2) 0.92341(17) 0.46420(12) 0.0425(10) Uani 1 1 d . . . . .
H113 H 0.3043 0.9405 0.4379 0.051 Uiso 1 1 calc R . . . .
C114 C 0.3751(2) 0.95291(16) 0.48300(13) 0.0435(10) Uani 1 1 d . . . . .
H114 H 0.3915 0.9904 0.4696 0.052 Uiso 1 1 calc R . . . .
C115 C 0.4037(2) 0.92858(17) 0.52132(14) 0.0411(10) Uani 1 1 d . . . . .
H115 H 0.4391 0.9497 0.5342 0.049 Uiso 1 1 calc R . . . .
C116 C 0.38066(19) 0.87342(16) 0.54098(12) 0.0337(8) Uani 1 1 d . . . . .
H116 H 0.4003 0.8565 0.5671 0.040 Uiso 1 1 calc R . . . .
C121 C 0.35048(18) 0.73591(15) 0.59239(11) 0.0276(7) Uani 1 1 d . . . . .
C122 C 0.41266(18) 0.72342(16) 0.57955(12) 0.0324(8) Uani 1 1 d . . . . .
H122 H 0.4265 0.7328 0.5499 0.039 Uiso 1 1 calc R . . . .
C123 C 0.45427(19) 0.69706(17) 0.61060(12) 0.0378(9) Uani 1 1 d . . . . .
H123 H 0.4968 0.6882 0.6023 0.045 Uiso 1 1 calc R . . . .
C124 C 0.4333(2) 0.68377(17) 0.65383(12) 0.0365(9) Uani 1 1 d . . . . .
H124 H 0.4619 0.6662 0.6752 0.044 Uiso 1 1 calc R . . . .
C125 C 0.3713(2) 0.69581(15) 0.66620(12) 0.0346(8) Uani 1 1 d . . . . .
H125 H 0.3574 0.6860 0.6958 0.041 Uiso 1 1 calc R . . . .
C126 C 0.32945(19) 0.72206(15) 0.63559(11) 0.0299(8) Uani 1 1 d . . . . .
H126 H 0.2868 0.7305 0.6440 0.036 Uiso 1 1 calc R . . . .
C131 C 0.27679(17) 0.70590(15) 0.50459(10) 0.0258(7) Uani 1 1 d . . . . .
C132 C 0.31037(18) 0.64860(15) 0.50575(11) 0.0276(7) Uani 1 1 d . . . . .
H132 H 0.3427 0.6418 0.5275 0.033 Uiso 1 1 calc R . . . .
C133 C 0.29562(18) 0.60229(16) 0.47472(11) 0.0308(8) Uani 1 1 d . . . . .
H133 H 0.3179 0.5632 0.4753 0.037 Uiso 1 1 calc R . . . .
C134 C 0.24895(19) 0.61200(16) 0.44284(11) 0.0319(8) Uani 1 1 d . . . . .
H134 H 0.2392 0.5794 0.4219 0.038 Uiso 1 1 calc R . . . .
C135 C 0.21626(18) 0.66860(16) 0.44108(11) 0.0305(8) Uani 1 1 d . . . . .
H135 H 0.1844 0.6749 0.4189 0.037 Uiso 1 1 calc R . . . .
C136 C 0.23021(18) 0.71653(15) 0.47187(10) 0.0277(7) Uani 1 1 d . . . . .
H136 H 0.2084 0.7559 0.4707 0.033 Uiso 1 1 calc R . . . .
As1 As 0.29314(2) 0.76901(2) 0.54886(2) 0.02371(12) Uani 1 1 d . . . . .
C201 C 0.16517(19) 0.46124(15) 0.66250(10) 0.0285(8) Uani 1 1 d . . . . .
C202 C 0.1087(2) 0.43067(16) 0.65458(12) 0.0359(9) Uani 1 1 d . . . . .
H202 H 0.0785 0.4483 0.6344 0.043 Uiso 1 1 calc R . . . .
C203 C 0.0962(2) 0.37350(18) 0.67639(14) 0.0473(11) Uani 1 1 d . . . . .
H203 H 0.0571 0.3522 0.6714 0.057 Uiso 1 1 calc R . . . .
C204 C 0.1408(3) 0.34798(17) 0.70526(13) 0.0488(12) Uani 1 1 d . . . . .
H204 H 0.1322 0.3090 0.7200 0.059 Uiso 1 1 calc R . . . .
C205 C 0.1976(2) 0.37840(17) 0.71286(12) 0.0431(10) Uani 1 1 d . . . . .
H205 H 0.2278 0.3605 0.7329 0.052 Uiso 1 1 calc R . . . .
C206 C 0.2107(2) 0.43495(16) 0.69136(11) 0.0333(8) Uani 1 1 d . . . . .
H206 H 0.2501 0.4558 0.6961 0.040 Uiso 1 1 calc R . . . .
C212 C 0.12650(17) 0.56610(14) 0.59090(10) 0.0241(7) Uani 1 1 d . . . . .
C213 C 0.06344(18) 0.57030(15) 0.60334(11) 0.0293(8) Uani 1 1 d . . . . .
H213 H 0.0502 0.5564 0.6323 0.035 Uiso 1 1 calc R . . . .
C214 C 0.01942(19) 0.59504(16) 0.57315(12) 0.0342(8) Uani 1 1 d . . . . .
H214 H -0.0242 0.5973 0.5811 0.041 Uiso 1 1 calc R . . . .
C215 C 0.03986(18) 0.61656(16) 0.53120(11) 0.0326(8) Uani 1 1 d . . . . .
H215 H 0.0102 0.6346 0.5109 0.039 Uiso 1 1 calc R . . . .
C216 C 0.10226(18) 0.61188(15) 0.51899(11) 0.0298(8) Uani 1 1 d . . . . .
H216 H 0.1153 0.6260 0.4901 0.036 Uiso 1 1 calc R . . . .
C217 C 0.14651(18) 0.58679(14) 0.54840(10) 0.0270(7) Uani 1 1 d . . . . .
H217 H 0.1898 0.5836 0.5399 0.032 Uiso 1 1 calc R . . . .
C221 C 0.26600(17) 0.52392(14) 0.60340(10) 0.0249(7) Uani 1 1 d . . . . .
C222 C 0.32180(18) 0.55238(15) 0.61711(12) 0.0320(8) Uani 1 1 d . . . . .
H222 H 0.3219 0.5807 0.6419 0.038 Uiso 1 1 calc R . . . .
C223 C 0.37783(19) 0.53921(16) 0.59425(13) 0.0391(9) Uani 1 1 d . . . . .
H223 H 0.4162 0.5593 0.6032 0.047 Uiso 1 1 calc R . . . .
C224 C 0.37804(19) 0.49723(17) 0.55877(13) 0.0374(9) Uani 1 1 d . . . . .
H224 H 0.4166 0.4881 0.5435 0.045 Uiso 1 1 calc R . . . .
C225 C 0.3226(2) 0.46843(17) 0.54527(12) 0.0372(9) Uani 1 1 d . . . . .
H225 H 0.3232 0.4393 0.5209 0.045 Uiso 1 1 calc R . . . .
C226 C 0.26628(18) 0.48163(15) 0.56701(11) 0.0292(7) Uani 1 1 d . . . . .
H226 H 0.2280 0.4622 0.5574 0.035 Uiso 1 1 calc R . . . .
C231 C 0.19496(17) 0.60473(15) 0.67712(11) 0.0272(7) Uani 1 1 d . . . . .
C232 C 0.2288(2) 0.59599(18) 0.71711(12) 0.0431(10) Uani 1 1 d . . . . .
H232 H 0.2500 0.5571 0.7228 0.052 Uiso 1 1 calc R . . . .
C233 C 0.2312(3) 0.6447(2) 0.74832(13) 0.0514(12) Uani 1 1 d . . . . .
H233 H 0.2547 0.6392 0.7753 0.062 Uiso 1 1 calc R . . . .
C234 C 0.2001(2) 0.70078(19) 0.74078(13) 0.0435(10) Uani 1 1 d . . . . .
H234 H 0.2014 0.7334 0.7628 0.052 Uiso 1 1 calc R . . . .
C235 C 0.1672(2) 0.70982(17) 0.70146(13) 0.0424(10) Uani 1 1 d . . . . .
H235 H 0.1465 0.7491 0.6961 0.051 Uiso 1 1 calc R . . . .
C236 C 0.1640(2) 0.66195(16) 0.66944(11) 0.0330(8) Uani 1 1 d . . . . .
H236 H 0.1408 0.6682 0.6424 0.040 Uiso 1 1 calc R . . . .
As2 As 0.18786(2) 0.53906(2) 0.63360(2) 0.02301(12) Uani 1 1 d . . . . .
C1 C 0.44265(17) 0.59666(14) 0.43219(10) 0.0228(7) Uani 1 1 d . . . . .
C2 C 0.44953(17) 0.66869(14) 0.43407(10) 0.0237(7) Uani 1 1 d . . . . .
C3 C 0.49196(16) 0.61157(14) 0.27607(10) 0.0234(7) Uani 1 1 d . . . . .
C4 C 0.48612(17) 0.68344(14) 0.27649(10) 0.0230(7) Uani 1 1 d . . . . .
C5 C 0.27412(16) 0.60658(14) 0.32957(9) 0.0211(7) Uani 1 1 d . . . . .
C6 C 0.27315(16) 0.67749(13) 0.33797(9) 0.0196(6) Uani 1 1 d . . . . .
C7 C 0.46173(19) 0.49484(15) 0.35750(13) 0.0359(9) Uani 1 1 d . . . . .
H7A H 0.4648 0.4481 0.3564 0.043 Uiso 1 1 calc R . . . .
H7B H 0.5016 0.5111 0.3707 0.043 Uiso 1 1 calc R . . . .
C8 C 0.39322(19) 0.50178(14) 0.29292(11) 0.0299(8) Uani 1 1 d . . . . .
H8A H 0.3881 0.5226 0.2633 0.036 Uiso 1 1 calc R . . . .
H8B H 0.3923 0.4554 0.2879 0.036 Uiso 1 1 calc R . . . .
C9 C 0.35012(19) 0.49406(14) 0.36661(11) 0.0314(8) Uani 1 1 d . . . . .
H9A H 0.3150 0.5088 0.3861 0.038 Uiso 1 1 calc R . . . .
H9B H 0.3481 0.4472 0.3655 0.038 Uiso 1 1 calc R . . . .
C10 C 0.46914(18) 0.78463(15) 0.34804(11) 0.0301(8) Uani 1 1 d . . . . .
H10A H 0.5126 0.7678 0.3442 0.036 Uiso 1 1 calc R . . . .
H10B H 0.4723 0.8313 0.3500 0.036 Uiso 1 1 calc R . . . .
C11 C 0.3773(2) 0.78037(15) 0.39487(11) 0.0332(8) Uani 1 1 d . . . . .
H11A H 0.3761 0.8268 0.3993 0.040 Uiso 1 1 calc R . . . .
H11B H 0.3594 0.7605 0.4223 0.040 Uiso 1 1 calc R . . . .
C12 C 0.36624(19) 0.78773(14) 0.31449(11) 0.0312(8) Uani 1 1 d . . . . .
H12A H 0.3408 0.7725 0.2886 0.037 Uiso 1 1 calc R . . . .
H12B H 0.3645 0.8346 0.3144 0.037 Uiso 1 1 calc R . . . .
N1 N 0.40902(15) 0.51220(12) 0.38710(9) 0.0305(7) Uani 1 1 d . . . . .
N2 N 0.41056(15) 0.57919(12) 0.39531(9) 0.0285(7) Uani 1 1 d . . . . .
N3 N 0.44626(15) 0.69297(11) 0.39190(8) 0.0269(6) Uani 1 1 d . . . . .
N4 N 0.44334(15) 0.76058(12) 0.39026(9) 0.0290(7) Uani 1 1 d . . . . .
N5 N 0.45598(15) 0.51906(12) 0.31130(10) 0.0317(7) Uani 1 1 d . . . . .
N6 N 0.46204(15) 0.58658(12) 0.31146(9) 0.0299(7) Uani 1 1 d . . . . .
N7 N 0.43532(15) 0.70134(11) 0.30073(9) 0.0276(6) Uani 1 1 d . . . . .
N8 N 0.43168(15) 0.76820(11) 0.30803(9) 0.0281(6) Uani 1 1 d . . . . .
N9 N 0.33982(15) 0.51872(11) 0.32093(9) 0.0303(7) Uani 1 1 d . . . . .
N10 N 0.33303(15) 0.58615(11) 0.32321(9) 0.0278(6) Uani 1 1 d . . . . .
N11 N 0.32924(15) 0.69697(12) 0.35342(9) 0.0283(6) Uani 1 1 d . . . . .
N12 N 0.33673(15) 0.76435(11) 0.35657(10) 0.0309(7) Uani 1 1 d . . . . .
O1 O 0.46287(13) 0.56215(10) 0.46243(7) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.45967(13) 0.69673(10) 0.46952(7) 0.0315(6) Uani 1 1 d . . . . .
O3 O 0.52289(13) 0.58416(10) 0.24669(8) 0.0333(6) Uani 1 1 d . . . . .
O4 O 0.52314(13) 0.71748(10) 0.25528(8) 0.0346(6) Uani 1 1 d . . . . .
O5 O 0.22421(12) 0.57513(10) 0.32806(7) 0.0286(5) Uani 1 1 d . . . . .
O6 O 0.22462(12) 0.70948(10) 0.33257(7) 0.0272(5) Uani 1 1 d . . . . .
Mn1 Mn 0.40310(2) 0.64086(2) 0.34579(2) 0.01596(13) Uani 1 1 d . . . . .
O312 O 0.14009(16) 0.84796(13) 0.45304(9) 0.0465(7) Uani 1 1 d . . . . .
H31A H 0.1178 0.8147 0.4566 0.070 Uiso 1 1 d G . . . .
H31B H 0.1547 0.8488 0.4264 0.070 Uiso 1 1 d G . . . .
O313 O 0.03504(15) 0.92300(11) 0.45847(9) 0.0423(7) Uani 1 1 d . . . . .
H31C H 0.0425 0.9625 0.4582 0.063 Uiso 1 1 d G . . . .
H31D H 0.0692 0.9029 0.4637 0.063 Uiso 1 1 d G . . . .
O303 O 0.49343(17) 1.03432(12) 0.70576(9) 0.0521(8) Uani 1 1 d . . . . .
H30A H 0.4988 0.9998 0.7201 0.078 Uiso 1 1 d G . . . .
H30B H 0.4969 1.0653 0.7239 0.078 Uiso 1 1 d G . . . .
O309 O 0.21167(14) 0.83908(12) 0.37189(10) 0.0437(7) Uani 1 1 d . . . . .
H30C H 0.2308 0.8039 0.3687 0.066 Uiso 1 1 d G . . . .
H30D H 0.2354 0.8689 0.3625 0.066 Uiso 1 1 d G . . . .
O307 O 0.40993(13) 0.94261(11) 0.35378(9) 0.0359(6) Uani 1 1 d . . . . .
H30E H 0.4358 0.9474 0.3321 0.054 Uiso 1 1 d G . . . .
H30F H 0.4072 0.9770 0.3686 0.054 Uiso 1 1 d G . . . .
O302 O 0.52380(19) 0.64371(11) 0.74756(10) 0.0538(9) Uani 1 1 d . . . . .
H30G H 0.5525 0.6478 0.7277 0.081 Uiso 1 1 d G . . . .
H30H H 0.5140 0.6799 0.7580 0.081 Uiso 1 1 d G . . . .
O310 O 0.09227(15) 0.83202(13) 0.33110(11) 0.0486(7) Uani 1 1 d . . . . .
H31E H 0.1313 0.8384 0.3365 0.073 Uiso 1 1 d G . . . .
H31F H 0.0853 0.7924 0.3294 0.073 Uiso 1 1 d G . . . .
O308 O 0.28316(14) 0.93630(12) 0.33998(11) 0.0496(7) Uani 1 1 d . . . . .
H30I H 0.3234 0.9377 0.3411 0.074 Uiso 1 1 d G . . . .
H30J H 0.2690 0.9715 0.3303 0.074 Uiso 1 1 d G . . . .
O301 O 0.3831(4) 0.5826(4) 0.7330(3) 0.085(3) Uani 0.5 1 d . . P . .
H30K H 0.4213 0.5828 0.7421 0.128 Uiso 0.5 1 d G . P . .
H30L H 0.3750 0.5472 0.7206 0.128 Uiso 0.5 1 d G . P . .
O306 O 0.55634(14) 0.75211(12) 0.52602(8) 0.0391(6) Uani 1 1 d . . . . .
H30M H 0.5359 0.7753 0.5444 0.059 Uiso 1 1 d G . . . .
H30N H 0.5304 0.7329 0.5089 0.059 Uiso 1 1 d G . . . .
O311 O 0.11852(16) 0.55705(11) 0.39233(9) 0.0417(6) Uani 1 1 d . . . . .
H31G H 0.1402 0.5690 0.3697 0.063 Uiso 1 1 d G . . . .
H31H H 0.0929 0.5862 0.3999 0.063 Uiso 1 1 d G . . . .
O304 O 0.59027(13) 0.80274(13) 0.67473(8) 0.0383(6) Uani 1 1 d . . . . .
H30O H 0.5741 0.8084 0.7006 0.057 Uiso 1 1 d G . . . .
H30P H 0.6298 0.8105 0.6757 0.057 Uiso 1 1 d G . . . .
O314 O 0.1532(2) 0.9469(2) 0.74565(12) 0.0918(13) Uani 1 1 d . . . . .
H31I H 0.1502 0.9069 0.7482 0.138 Uiso 1 1 d G . . . .
H31J H 0.1697 0.9622 0.7694 0.138 Uiso 1 1 d G . . . .
O305 O 0.53453(16) 0.84341(13) 0.59309(9) 0.0474(7) Uani 1 1 d . . . . .
H30Q H 0.5409 0.8268 0.6195 0.071 Uiso 1 1 d G . . . .
H30R H 0.4984 0.8633 0.5930 0.071 Uiso 1 1 d G . . . .
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'
As As -0.9300 1.0051 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 -14 -2 0.0600 1.5360 -13.5645 -1.8630 -0.5567 -0.1024 0.8244
-2 -2 -19 0.0557 -2.4658 -1.9551 -18.7578 0.6719 0.1261 0.7298
-1 14 3 0.0641 -1.4086 13.5083 2.6879 0.5205 0.0956 -0.8485
3 0 19 0.0607 2.7653 -0.1667 18.8737 -0.7756 -0.1452 -0.6143
10 -2 -12 0.0874 10.3808 -2.4712 -12.0725 0.0226 0.8575 0.5140
-4 -11 -10 0.0565 -4.0467 -11.1747 -9.6100 -0.0063 -0.2986 0.9544
-12 -1 9 0.0370 -11.9106 -0.9413 9.3971 -0.0251 -0.9728 -0.2304
9 10 4 0.0753 8.9350 10.0030 3.9158 0.0169 0.7024 -0.7116
12 5 -5 0.0679 12.2679 4.8924 -5.0522 0.0251 0.9904 -0.1358
-9 1 -15 0.0704 -9.0017 0.9998 -14.9989 0.8570 -0.3229 0.4530
9 -1 15 0.0704 9.0017 -0.9998 14.9989 -0.8570 0.3229 -0.4530
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C102 C101 As1 117.4(3) . . ?
C106 C101 C102 120.7(3) . . ?
C106 C101 As1 121.9(2) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 C101 119.5(3) . . ?
C103 C102 H102 120.2 . . ?
C102 C103 H103 120.2 . . ?
C104 C103 C102 119.7(3) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 119.7 . . ?
C105 C104 C103 120.6(3) . . ?
C105 C104 H104 119.7 . . ?
C104 C105 H105 120.1 . . ?
C104 C105 C106 119.9(3) . . ?
C106 C105 H105 120.1 . . ?
C101 C106 C105 119.6(3) . . ?
C101 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C112 C111 As1 118.6(3) . . ?
C116 C111 C112 120.7(3) . . ?
C116 C111 As1 120.7(3) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 C111 119.2(4) . . ?
C113 C112 H112 120.4 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.1(4) . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 119.6 . . ?
C113 C114 C115 120.7(3) . . ?
C115 C114 H114 119.6 . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.2(4) . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 119.1(4) . . ?
C111 C116 H116 120.4 . . ?
C115 C116 H116 120.4 . . ?
C122 C121 As1 118.8(2) . . ?
C126 C121 C122 121.0(3) . . ?
C126 C121 As1 120.1(3) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 C121 119.3(3) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 H123 120.2 . . ?
C124 C123 C122 119.6(4) . . ?
C124 C123 H123 120.2 . . ?
C123 C124 H124 119.6 . . ?
C125 C124 C123 120.7(3) . . ?
C125 C124 H124 119.6 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.2(3) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 120.4 . . ?
C125 C126 C121 119.2(4) . . ?
C125 C126 H126 120.4 . . ?
C132 C131 As1 119.7(3) . . ?
C136 C131 C132 120.6(3) . . ?
C136 C131 As1 119.6(2) . . ?
C131 C132 H132 120.6 . . ?
C133 C132 C131 118.8(3) . . ?
C133 C132 H132 120.6 . . ?
C132 C133 H133 119.5 . . ?
C132 C133 C134 120.9(3) . . ?
C134 C133 H133 119.5 . . ?
C133 C134 H134 119.7 . . ?
C135 C134 C133 120.7(3) . . ?
C135 C134 H134 119.7 . . ?
C134 C135 H135 120.1 . . ?
C134 C135 C136 119.8(3) . . ?
C136 C135 H135 120.1 . . ?
C131 C136 H136 120.4 . . ?
C135 C136 C131 119.1(3) . . ?
C135 C136 H136 120.4 . . ?
C101 As1 C111 107.98(14) . . ?
C121 As1 C101 109.23(14) . . ?
C121 As1 C111 109.76(15) . . ?
C121 As1 C131 109.11(14) . . ?
C131 As1 C101 109.90(14) . . ?
C131 As1 C111 110.83(13) . . ?
C202 C201 C206 120.8(3) . . ?
C202 C201 As2 122.9(3) . . ?
C206 C201 As2 116.3(3) . . ?
C201 C202 H202 120.3 . . ?
C201 C202 C203 119.4(4) . . ?
C203 C202 H202 120.3 . . ?
C202 C203 H203 120.1 . . ?
C204 C203 C202 119.8(4) . . ?
C204 C203 H203 120.1 . . ?
C203 C204 H204 119.6 . . ?
C205 C204 C203 120.8(4) . . ?
C205 C204 H204 119.6 . . ?
C204 C205 H205 120.0 . . ?
C204 C205 C206 120.0(4) . . ?
C206 C205 H205 120.0 . . ?
C201 C206 H206 120.4 . . ?
C205 C206 C201 119.2(4) . . ?
C205 C206 H206 120.4 . . ?
C213 C212 C217 120.7(3) . . ?
C213 C212 As2 119.7(2) . . ?
C217 C212 As2 119.4(3) . . ?
C212 C213 H213 120.2 . . ?
C212 C213 C214 119.5(3) . . ?
C214 C213 H213 120.2 . . ?
C213 C214 H214 120.3 . . ?
C213 C214 C215 119.5(4) . . ?
C215 C214 H214 120.3 . . ?
C214 C215 H215 119.7 . . ?
C216 C215 C214 120.7(3) . . ?
C216 C215 H215 119.7 . . ?
C215 C216 H216 119.7 . . ?
C215 C216 C217 120.6(3) . . ?
C217 C216 H216 119.7 . . ?
C212 C217 H217 120.5 . . ?
C216 C217 C212 119.0(3) . . ?
C216 C217 H217 120.5 . . ?
C222 C221 C226 120.0(3) . . ?
C222 C221 As2 121.7(2) . . ?
C226 C221 As2 118.3(3) . . ?
C221 C222 H222 120.3 . . ?
C221 C222 C223 119.5(3) . . ?
C223 C222 H222 120.3 . . ?
C222 C223 H223 119.8 . . ?
C224 C223 C222 120.3(4) . . ?
C224 C223 H223 119.8 . . ?
C223 C224 H224 119.9 . . ?
C225 C224 C223 120.3(4) . . ?
C225 C224 H224 119.9 . . ?
C224 C225 H225 119.8 . . ?
C224 C225 C226 120.3(3) . . ?
C226 C225 H225 119.8 . . ?
C221 C226 H226 120.2 . . ?
C225 C226 C221 119.5(3) . . ?
C225 C226 H226 120.2 . . ?
C232 C231 As2 121.4(3) . . ?
C236 C231 C232 119.6(3) . . ?
C236 C231 As2 119.0(3) . . ?
C231 C232 H232 120.4 . . ?
C233 C232 C231 119.3(4) . . ?
C233 C232 H232 120.4 . . ?
C232 C233 H233 119.5 . . ?
C234 C233 C232 120.9(4) . . ?
C234 C233 H233 119.5 . . ?
C233 C234 H234 120.0 . . ?
C235 C234 C233 120.0(3) . . ?
C235 C234 H234 120.0 . . ?
C234 C235 H235 119.8 . . ?
C234 C235 C236 120.4(4) . . ?
C236 C235 H235 119.8 . . ?
C231 C236 H236 120.1 . . ?
C235 C236 C231 119.8(3) . . ?
C235 C236 H236 120.1 . . ?
C212 As2 C201 112.76(15) . . ?
C212 As2 C221 108.99(14) . . ?
C212 As2 C231 106.77(14) . . ?
C221 As2 C201 106.48(14) . . ?
C231 As2 C201 109.92(13) . . ?
C231 As2 C221 112.01(15) . . ?
N2 C1 C2 110.6(2) . . ?
O1 C1 C2 121.9(3) . . ?
O1 C1 N2 127.4(3) . . ?
N3 C2 C1 109.7(2) . . ?
O2 C2 C1 121.9(3) . . ?
O2 C2 N3 128.3(3) . . ?
N6 C3 C4 110.4(3) . . ?
O3 C3 C4 121.1(3) . . ?
O3 C3 N6 128.4(3) . . ?
N7 C4 C3 110.4(3) . . ?
O4 C4 C3 121.7(3) . . ?
O4 C4 N7 127.9(3) . . ?
N10 C5 C6 110.9(3) . . ?
O5 C5 C6 121.4(3) . . ?
O5 C5 N10 127.7(3) . . ?
N11 C6 C5 110.4(3) . . ?
O6 C6 C5 121.9(3) . . ?
O6 C6 N11 127.6(3) . . ?
H7A C7 H7B 107.6 . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
N1 C7 N5 114.3(3) . . ?
N5 C7 H7A 108.7 . . ?
N5 C7 H7B 108.7 . . ?
H8A C8 H8B 107.5 . . ?
N5 C8 H8A 108.5 . . ?
N5 C8 H8B 108.5 . . ?
N9 C8 H8A 108.5 . . ?
N9 C8 H8B 108.5 . . ?
N9 C8 N5 115.1(3) . . ?
H9A C9 H9B 107.5 . . ?
N1 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
N1 C9 N9 115.2(3) . . ?
N9 C9 H9A 108.5 . . ?
N9 C9 H9B 108.5 . . ?
H10A C10 H10B 107.6 . . ?
N4 C10 H10A 108.7 . . ?
N4 C10 H10B 108.7 . . ?
N4 C10 N8 114.4(3) . . ?
N8 C10 H10A 108.7 . . ?
N8 C10 H10B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N4 C11 H11A 108.6 . . ?
N4 C11 H11B 108.6 . . ?
N4 C11 N12 114.7(3) . . ?
N12 C11 H11A 108.6 . . ?
N12 C11 H11B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N8 C12 H12A 108.6 . . ?
N8 C12 H12B 108.6 . . ?
N8 C12 N12 114.6(3) . . ?
N12 C12 H12A 108.6 . . ?
N12 C12 H12B 108.6 . . ?
C9 N1 C7 109.6(3) . . ?
C9 N1 N2 110.8(3) . . ?
N2 N1 C7 109.4(3) . . ?
C1 N2 N1 114.9(2) . . ?
C1 N2 Mn1 118.0(2) . . ?
N1 N2 Mn1 121.50(19) . . ?
C2 N3 N4 114.3(2) . . ?
C2 N3 Mn1 116.9(2) . . ?
N4 N3 Mn1 120.79(19) . . ?
C10 N4 C11 109.7(3) . . ?
N3 N4 C10 111.2(2) . . ?
N3 N4 C11 108.9(3) . . ?
C7 N5 C8 109.4(3) . . ?
N6 N5 C7 109.7(2) . . ?
N6 N5 C8 109.1(3) . . ?
C3 N6 N5 115.7(2) . . ?
C3 N6 Mn1 118.4(2) . . ?
N5 N6 Mn1 121.6(2) . . ?
C4 N7 N8 113.7(3) . . ?
C4 N7 Mn1 117.1(2) . . ?
N8 N7 Mn1 121.20(19) . . ?
C12 N8 C10 109.7(3) . . ?
N7 N8 C10 109.1(2) . . ?
N7 N8 C12 110.6(3) . . ?
C8 N9 C9 109.2(3) . . ?
N10 N9 C8 110.6(3) . . ?
N10 N9 C9 108.9(2) . . ?
C5 N10 N9 115.0(3) . . ?
C5 N10 Mn1 117.2(2) . . ?
N9 N10 Mn1 121.2(2) . . ?
C6 N11 N12 115.2(3) . . ?
C6 N11 Mn1 118.4(2) . . ?
N12 N11 Mn1 121.1(2) . . ?
C11 N12 C12 109.5(3) . . ?
N11 N12 C11 110.2(3) . . ?
N11 N12 C12 108.8(2) . . ?
N2 Mn1 N3 79.29(11) . . ?
N2 Mn1 N6 87.24(11) . . ?
N2 Mn1 N10 85.84(11) . . ?
N3 Mn1 N10 153.74(12) . . ?
N6 Mn1 N3 113.01(13) . . ?
N6 Mn1 N10 87.51(12) . . ?
N7 Mn1 N2 155.17(13) . . ?
N7 Mn1 N3 87.20(11) . . ?
N7 Mn1 N6 78.94(11) . . ?
N7 Mn1 N10 113.75(12) . . ?
N11 Mn1 N2 112.00(12) . . ?
N11 Mn1 N3 87.12(12) . . ?
N11 Mn1 N6 154.98(12) . . ?
N11 Mn1 N7 87.76(12) . . ?
N11 Mn1 N10 78.51(11) . . ?
H31A O312 H31B 109.4 . . ?
H31C O313 H31D 109.5 . . ?
H30A O303 H30B 109.4 . . ?
H30C O309 H30D 109.3 . . ?
H30E O307 H30F 109.5 . . ?
H30G O302 H30H 109.5 . . ?
H31E O310 H31F 109.5 . . ?
H30I O308 H30J 109.4 . . ?
H30K O301 H30L 109.5 . . ?
H30M O306 H30N 109.5 . . ?
H31G O311 H31H 109.5 . . ?
H30O O304 H30P 109.5 . . ?
H31I O314 H31J 109.6 . . ?
H30Q O305 H30R 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C101 C102 1.393(4) . ?
C101 C106 1.385(5) . ?
C101 As1 1.908(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.388(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.388(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.387(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.388(5) . ?
C106 H106 0.9500 . ?
C111 C112 1.400(5) . ?
C111 C116 1.390(5) . ?
C111 As1 1.915(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.392(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.375(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.387(6) . ?
C115 H115 0.9500 . ?
C115 C116 1.390(5) . ?
C116 H116 0.9500 . ?
C121 C122 1.391(5) . ?
C121 C126 1.389(5) . ?
C121 As1 1.903(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.389(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.387(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.383(6) . ?
C125 H125 0.9500 . ?
C125 C126 1.383(5) . ?
C126 H126 0.9500 . ?
C131 C132 1.402(5) . ?
C131 C136 1.400(5) . ?
C131 As1 1.903(3) . ?
C132 H132 0.9500 . ?
C132 C133 1.379(5) . ?
C133 H133 0.9500 . ?
C133 C134 1.381(5) . ?
C134 H134 0.9500 . ?
C134 C135 1.381(5) . ?
C135 H135 0.9500 . ?
C135 C136 1.395(5) . ?
C136 H136 0.9500 . ?
C201 C202 1.374(5) . ?
C201 C206 1.402(5) . ?
C201 As2 1.914(3) . ?
C202 H202 0.9500 . ?
C202 C203 1.395(5) . ?
C203 H203 0.9500 . ?
C203 C204 1.382(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.379(7) . ?
C205 H205 0.9500 . ?
C205 C206 1.382(5) . ?
C206 H206 0.9500 . ?
C212 C213 1.383(5) . ?
C212 C217 1.401(4) . ?
C212 As2 1.900(3) . ?
C213 H213 0.9500 . ?
C213 C214 1.392(5) . ?
C214 H214 0.9500 . ?
C214 C215 1.395(5) . ?
C215 H215 0.9500 . ?
C215 C216 1.369(5) . ?
C216 H216 0.9500 . ?
C216 C217 1.384(5) . ?
C217 H217 0.9500 . ?
C221 C222 1.382(5) . ?
C221 C226 1.402(4) . ?
C221 As2 1.903(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.391(6) . ?
C223 H223 0.9500 . ?
C223 C224 1.377(5) . ?
C224 H224 0.9500 . ?
C224 C225 1.377(6) . ?
C225 H225 0.9500 . ?
C225 C226 1.381(5) . ?
C226 H226 0.9500 . ?
C231 C232 1.398(5) . ?
C231 C236 1.392(5) . ?
C231 As2 1.901(3) . ?
C232 H232 0.9500 . ?
C232 C233 1.385(5) . ?
C233 H233 0.9500 . ?
C233 C234 1.372(6) . ?
C234 H234 0.9500 . ?
C234 C235 1.372(6) . ?
C235 H235 0.9500 . ?
C235 C236 1.390(5) . ?
C236 H236 0.9500 . ?
C1 C2 1.529(4) . ?
C1 N2 1.340(4) . ?
C1 O1 1.233(4) . ?
C2 N3 1.355(4) . ?
C2 O2 1.227(4) . ?
C3 C4 1.523(4) . ?
C3 N6 1.335(4) . ?
C3 O3 1.234(4) . ?
C4 N7 1.345(4) . ?
C4 O4 1.234(4) . ?
C5 C6 1.518(4) . ?
C5 N10 1.328(4) . ?
C5 O5 1.245(4) . ?
C6 N11 1.334(4) . ?
C6 O6 1.237(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N1 1.464(5) . ?
C7 N5 1.469(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N5 1.478(5) . ?
C8 N9 1.445(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 N1 1.435(5) . ?
C9 N9 1.470(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N4 1.458(4) . ?
C10 N8 1.469(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N4 1.461(5) . ?
C11 N12 1.462(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 N8 1.453(5) . ?
C12 N12 1.481(5) . ?
N1 N2 1.436(4) . ?
N2 Mn1 1.971(3) . ?
N3 N4 1.430(3) . ?
N3 Mn1 1.979(3) . ?
N5 N6 1.431(4) . ?
N6 Mn1 1.974(3) . ?
N7 N8 1.430(3) . ?
N7 Mn1 1.971(3) . ?
N9 N10 1.433(3) . ?
N10 Mn1 1.992(3) . ?
N11 N12 1.434(4) . ?
N11 Mn1 1.970(3) . ?
O312 H31A 0.8502 . ?
O312 H31B 0.8496 . ?
O313 H31C 0.8489 . ?
O313 H31D 0.8503 . ?
O303 H30A 0.8507 . ?
O303 H30B 0.8510 . ?
O309 H30C 0.8502 . ?
O309 H30D 0.8505 . ?
O307 H30E 0.8497 . ?
O307 H30F 0.8507 . ?
O302 H30G 0.8499 . ?
O302 H30H 0.8498 . ?
O310 H31E 0.8485 . ?
O310 H31F 0.8496 . ?
O308 H30I 0.8509 . ?
O308 H30J 0.8507 . ?
O301 H30K 0.8504 . ?
O301 H30L 0.8497 . ?
O306 H30M 0.8501 . ?
O306 H30N 0.8502 . ?
O311 H31G 0.8501 . ?
O311 H31H 0.8498 . ?
O304 H30O 0.8498 . ?
O304 H30P 0.8495 . ?
O314 H31I 0.8500 . ?
O314 H31J 0.8507 . ?
O305 H30Q 0.8693 . ?
O305 H30R 0.8702 . ?
