#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/09/4310941.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_4310941
loop_
_publ_author_name
'Paweł Przychodzeń'
'Krzysztof Lewiński'
'Maria Bałanda'
'Robert Pełka'
'Michał Rams'
'Tadeusz Wasiutyński'
'Carine Guyard-Duhayon'
'Barbara Sieklucka'
_publ_contact_author_address
;
Faculty of Chemistry, Jagiellonian University,
Ingardena 3, 
30-060 Krakow, Poland
;
_publ_contact_author_email       siekluck@chemia.uj.edu.pl
_publ_contact_author_fax         '48 12 634 05 15'
_publ_contact_author_name        'Barbara Sieklucka'
_publ_contact_author_phone       '48 12 633 63 77'
_publ_section_title
;
 Crystal Structures and Magnetic Properties of Two Low-Dimensional
 Materials Constructed from [MnIII(salen)H2O]+ and [M(CN)8]3-/4- (M = Mo
 or W) Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2967
_journal_page_last               2974
_journal_paper_doi               10.1021/ic035464n
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety
;
 (C56 H44 Mo1 Mn3 N14 O7 1-), (C16 H18 Mn1 N2 O4 1+)2, 
  0.5(Cl1 O4 1-), 4.5(H2 O1), 0.5(O1 H1 1-)
;
_chemical_formula_sum            'C88 H89.5 Cl0.5 Mn5 Mo N18 O22'
_chemical_formula_weight         2139.59
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-18-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                94.79(2)
_cell_angle_beta                 119.23(1)
_cell_angle_gamma                107.861(16)
_cell_formula_units_Z            2
_cell_length_a                   18.428(4)
_cell_length_b                   18.521(3)
_cell_length_c                   18.567(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      4.6
_cell_volume                     5052(2)
_computing_cell_refinement
; 
Dirax/lsq (Duisenberg & Schreurs, 1989-2000)
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
EvalCCD (Duisenberg & Schreurs 1990-2000)
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.10
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44953
_diffrn_reflns_theta_full        20.693
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.204
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
 DIFABS (Walker & Stuart, 1983) 
;
_exptl_crystal_colour            ' dark '
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2151.000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.25
_refine_diff_density_min         -2.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0825
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         12795
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.015762
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 1.68 1.35 1.14 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1470
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0954
_reflns_limit_h_max              20
_reflns_limit_h_min              -23
_reflns_limit_k_max              23
_reflns_limit_k_min              -24
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                12795
_reflns_number_total             22105
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic035464nsi20031219_115151_2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5051.1(21)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C88 H89.5 Cl0.5 Mn5 Mo1 N18 O22 '
_cod_database_code               4310941
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
Mo1 Mo 0.53896(3) -0.25375(3) 0.24824(3) 0.0262 1.0000 Uani .
Mn1 Mn 0.47635(7) -0.44188(6) 0.43119(6) 0.0357 1.0000 Uani .
Mn2 Mn 0.17406(7) -0.43161(6) 0.05431(7) 0.0401 1.0000 Uani .
Mn3 Mn 0.52591(7) -0.06820(7) 0.46359(8) 0.0477 1.0000 Uani .
Mn4 Mn 0.95312(7) -0.04848(7) 0.59853(7) 0.0390 1.0000 Uani .
Mn5 Mn 1.27084(7) -0.07229(6) 0.89442(7) 0.0371 1.0000 Uani .
N1 N 0.5316(4) -0.3341(3) 0.3983(4) 0.0408 1.0000 Uani .
N2 N 0.3224(4) -0.3631(4) 0.1695(4) 0.0464 1.0000 Uani .
N3 N 0.5869(4) -0.1073(3) 0.4000(4) 0.0378 1.0000 Uani .
N4 N 0.6823(4) -0.1056(4) 0.2335(5) 0.0612 1.0000 Uani .
N5 N 0.7470(5) -0.2460(5) 0.3602(6) 0.0669 1.0000 Uani .
N6 N 0.5270(7) -0.4349(5) 0.2016(6) 0.0784 1.0000 Uani .
N7 N 0.4876(6) -0.3009(5) 0.0495(5) 0.0678 1.0000 Uani .
N8 N 0.4194(4) -0.1536(4) 0.1438(4) 0.0525 1.0000 Uani .
N109 N 0.5148(4) -0.5000(3) 0.3730(4) 0.0408 1.0000 Uani .
N112 N 0.3645(4) -0.4825(4) 0.3157(4) 0.0420 1.0000 Uani .
N209 N 0.2245(5) -0.4860(5) 0.0063(5) 0.0668 1.0000 Uani .
N212 N 0.2059(4) -0.3516(4) 0.0003(4) 0.0531 1.0000 Uani .
N309 N 0.4685(4) -0.1798(4) 0.4605(5) 0.0536 1.0000 Uani .
N312 N 0.4137(4) -0.1002(4) 0.3506(4) 0.0513 1.0000 Uani .
N409 N 0.9047(4) -0.1639(4) 0.5804(4) 0.0472 1.0000 Uani .
N412 N 0.8324(4) -0.0627(4) 0.5732(4) 0.0412 1.0000 Uani .
N509 N 1.2836(4) -0.1216(4) 0.8044(4) 0.0404 1.0000 Uani .
N512 N 1.3805(3) 0.0154(3) 0.9199(3) 0.0361 1.0000 Uani .
C1 C 0.5372(4) -0.3036(4) 0.3488(4) 0.0317 1.0000 Uani .
C2 C 0.3964(4) -0.3229(4) 0.1981(4) 0.0351 1.0000 Uani .
C3 C 0.5730(4) -0.1583(4) 0.3481(4) 0.0300 1.0000 Uani .
C4 C 0.6321(5) -0.1561(4) 0.2396(4) 0.0417 1.0000 Uani .
C5 C 0.6743(5) -0.2485(4) 0.3222(5) 0.0401 1.0000 Uani .
C6 C 0.5300(6) -0.3717(5) 0.2168(5) 0.0487 1.0000 Uani .
C7 C 0.5073(5) -0.2858(4) 0.1204(5) 0.0463 1.0000 Uani .
C8 C 0.4615(4) -0.1874(4) 0.1820(4) 0.0370 1.0000 Uani .
C102 C 0.6632(5) -0.4115(4) 0.5508(5) 0.0426 1.0000 Uani .
C103 C 0.7380(5) -0.3701(5) 0.6317(5) 0.0518 1.0000 Uani .
C104 C 0.8241(6) -0.3606(6) 0.6507(7) 0.0643 1.0000 Uani .
C105 C 0.8361(6) -0.3903(6) 0.5909(8) 0.0724 1.0000 Uani .
C106 C 0.7609(6) -0.4323(6) 0.5060(7) 0.0611 1.0000 Uani .
C107 C 0.6726(5) -0.4413(5) 0.4863(6) 0.0476 1.0000 Uani .
C108 C 0.5976(6) -0.4899(5) 0.4029(6) 0.0516 1.0000 Uani .
C110 C 0.4398(6) -0.5570(5) 0.2901(6) 0.0562 1.0000 Uani .
C111 C 0.3706(6) -0.5214(5) 0.2479(5) 0.0582 1.0000 Uani .
C113 C 0.2919(5) -0.4718(5) 0.2953(5) 0.0520 1.0000 Uani .
C114 C 0.2750(5) -0.4353(4) 0.3513(6) 0.0492 1.0000 Uani .
C115 C 0.1894(6) -0.4317(6) 0.3176(8) 0.0751 1.0000 Uani .
C116 C 0.1688(6) -0.3981(6) 0.3693(9) 0.0802 1.0000 Uani .
C117 C 0.2310(7) -0.3708(6) 0.4575(9) 0.0783 1.0000 Uani .
C118 C 0.3166(6) -0.3721(5) 0.4941(7) 0.0583 1.0000 Uani .
C119 C 0.3398(5) -0.4047(4) 0.4419(5) 0.0450 1.0000 Uani .
C202 C 0.1324(5) -0.5907(5) 0.0719(5) 0.0494 1.0000 Uani .
C203 C 0.0913(6) -0.6471(5) 0.1015(6) 0.0586 1.0000 Uani .
C204 C 0.0872(8) -0.7228(6) 0.0847(8) 0.0781 1.0000 Uani .
C205 C 0.1212(9) -0.7449(6) 0.042(1) 0.0882 1.0000 Uani .
C206 C 0.1623(8) -0.6902(7) 0.0125(9) 0.0835 1.0000 Uani .
C207 C 0.1672(6) -0.6124(5) 0.0262(6) 0.0591 1.0000 Uani .
C208 C 0.2130(8) -0.5588(6) -0.0033(8) 0.0751 1.0000 Uani .
C210 C 0.2799(8) -0.4356(7) -0.0205(8) 0.0833 1.0000 Uani .
C211 C 0.2365(7) -0.3775(8) -0.0546(7) 0.0759 1.0000 Uani .
C213 C 0.2050(5) -0.2832(5) 0.0119(5) 0.0568 1.0000 Uani .
C214 C 0.1738(5) -0.2548(5) 0.0594(5) 0.0576 1.0000 Uani .
C215 C 0.1786(7) -0.1751(6) 0.0657(6) 0.0720 1.0000 Uani .
C216 C 0.1472(9) -0.1454(6) 0.1085(8) 0.0880 1.0000 Uani .
C217 C 0.1074(8) -0.1924(7) 0.1436(7) 0.0820 1.0000 Uani .
C218 C 0.1005(6) -0.2705(5) 0.1377(6) 0.0638 1.0000 Uani .
C219 C 0.1317(5) -0.3033(4) 0.0964(5) 0.0459 1.0000 Uani .
C302 C 0.6445(5) -0.0956(5) 0.6230(5) 0.0487 1.0000 Uani .
C303 C 0.7258(6) -0.0674(6) 0.7042(6) 0.0661 1.0000 Uani .
C304 C 0.7579(8) -0.1140(8) 0.7496(6) 0.0783 1.0000 Uani .
C305 C 0.707(1) -0.1960(8) 0.7187(8) 0.0886 1.0000 Uani .
C306 C 0.6268(9) -0.2267(7) 0.6448(7) 0.0756 1.0000 Uani .
C307 C 0.5912(6) -0.1788(5) 0.5960(6) 0.0570 1.0000 Uani .
C308 C 0.5060(6) -0.2142(5) 0.5134(6) 0.0546 1.0000 Uani .
C310 C 0.3856(8) -0.2284(6) 0.3750(7) 0.0774 1.0000 Uani .
C311 C 0.3437(6) -0.1769(6) 0.3336(8) 0.0786 1.0000 Uani .
C313 C 0.4063(5) -0.0621(5) 0.2978(5) 0.0555 1.0000 Uani .
C314 C 0.4659(6) 0.0200(6) 0.3121(5) 0.0560 1.0000 Uani .
C315 C 0.4493(8) 0.0511(7) 0.2461(7) 0.0729 1.0000 Uani .
C316 C 0.501(1) 0.1272(9) 0.2548(9) 0.0881 1.0000 Uani .
C317 C 0.5794(7) 0.1718(6) 0.3395(7) 0.0691 1.0000 Uani .
C318 C 0.5952(6) 0.1400(6) 0.4052(7) 0.0620 1.0000 Uani .
C319 C 0.5446(6) 0.0633(5) 0.4002(6) 0.0547 1.0000 Uani .
C402 C 1.0788(5) -0.1051(6) 0.5908(5) 0.0497 1.0000 Uani .
C403 C 1.1601(5) -0.0862(7) 0.5918(5) 0.0650 1.0000 Uani .
C404 C 1.1797(8) -0.148(1) 0.5698(7) 0.0784 1.0000 Uani .
C405 C 1.125(1) -0.225(1) 0.5461(8) 0.0878 1.0000 Uani .
C406 C 1.0441(9) -0.2458(8) 0.5443(8) 0.0836 1.0000 Uani .
C407 C 1.0198(7) -0.1855(6) 0.5660(6) 0.0596 1.0000 Uani .
C408 C 0.9375(7) -0.2096(5) 0.5648(6) 0.0587 1.0000 Uani .
C410 C 0.8207(6) -0.1948(5) 0.5779(7) 0.0621 1.0000 Uani .
C411 C 0.7670(5) -0.1464(5) 0.5384(6) 0.0540 1.0000 Uani .
C413 C 0.8060(5) -0.0071(5) 0.5789(5) 0.0444 1.0000 Uani .
C414 C 0.8613(6) 0.0754(5) 0.6083(5) 0.0485 1.0000 Uani .
C415 C 0.8199(8) 0.1260(6) 0.6143(7) 0.0683 1.0000 Uani .
C416 C 0.8691(11) 0.2059(7) 0.6425(9) 0.0906 1.0000 Uani .
C417 C 0.957(1) 0.2358(6) 0.6612(9) 0.0889 1.0000 Uani .
C418 C 0.9953(7) 0.1875(6) 0.6509(7) 0.0711 1.0000 Uani .
C419 C 0.9492(6) 0.1058(5) 0.6246(5) 0.0504 1.0000 Uani .
C502 C 1.1352(5) -0.2326(5) 0.8116(5) 0.0465 1.0000 Uani .
C503 C 1.0671(5) -0.2934(5) 0.8129(7) 0.0636 1.0000 Uani .
C504 C 1.0370(6) -0.3698(6) 0.7693(7) 0.0717 1.0000 Uani .
C505 C 1.0698(8) -0.3891(6) 0.7222(8) 0.0813 1.0000 Uani .
C506 C 1.1370(7) -0.3323(6) 0.7197(6) 0.0713 1.0000 Uani .
C507 C 1.1714(5) -0.2511(5) 0.7666(5) 0.0511 1.0000 Uani .
C508 C 1.2416(6) -0.1934(5) 0.7613(5) 0.0505 1.0000 Uani .
C510 C 1.3504(5) -0.0649(5) 0.7927(5) 0.0441 1.0000 Uani .
C511 C 1.4253(5) -0.0059(5) 0.8792(5) 0.0448 1.0000 Uani .
C513 C 1.4030(5) 0.0879(5) 0.9561(5) 0.0422 1.0000 Uani .
C514 C 1.3617(5) 0.1125(5) 0.9966(5) 0.0475 1.0000 Uani .
C515 C 1.3863(7) 0.1933(5) 1.0259(7) 0.0647 1.0000 Uani .
C516 C 1.3525(8) 0.2208(6) 1.0666(8) 0.0757 1.0000 Uani .
C517 C 1.2928(8) 0.1677(7) 1.0831(7) 0.0760 1.0000 Uani .
C518 C 1.2686(7) 0.0893(6) 1.0551(6) 0.0614 1.0000 Uani .
C519 C 1.2992(5) 0.0569(5) 1.0094(5) 0.0474 1.0000 Uani .
O101 O 0.5807(3) -0.4251(3) 0.5385(3) 0.0404 1.0000 Uani .
O120 O 0.4224(3) -0.4039(3) 0.4795(3) 0.0408 1.0000 Uani .
O201 O 0.1373(3) -0.5180(3) 0.0929(3) 0.0457 1.0000 Uani .
O220 O 0.1232(3) -0.3775(3) 0.0915(3) 0.0468 1.0000 Uani .
O221 O 0.0325(5) -0.4973(4) -0.0814(4) 0.0799 1.0000 Uani .
O301 O 0.6195(3) -0.0479(3) 0.5796(3) 0.0496 1.0000 Uani .
O320 O 0.5595(4) 0.0387(3) 0.4656(4) 0.0529 1.0000 Uani .
O401 O 1.0628(3) -0.0459(4) 0.6133(4) 0.0548 1.0000 Uani .
O420 O 0.9900(3) 0.0603(3) 0.6156(4) 0.0499 1.0000 Uani .
O421 O 0.8863(4) -0.0813(4) 0.4540(4) 0.0601 1.0000 Uani .
O422 O 1.0102(5) -0.0280(4) 0.7397(4) 0.0663 1.0000 Uani .
O501 O 1.1619(3) -0.1593(3) 0.8565(4) 0.0509 1.0000 Uani .
O520 O 1.2717(4) -0.0185(3) 0.9840(4) 0.0503 1.0000 Uani .
O521 O 1.3546(4) -0.1335(4) 0.9771(4) 0.0572 1.0000 Uani .
O522 O 1.2011(3) -0.0064(3) 0.8033(4) 0.0514 1.0000 Uani .
O1 O 0.037(3) 0.040(2) -0.035(3) 0.235(18) 0.5000 Uiso .
O2 O -0.0539(16) 0.0344(15) 0.0054(16) 0.131(7) 0.5000 Uiso .
O3 O 0.056(3) -0.004(2) 0.083(3) 0.221(17) 0.5000 Uiso .
O4 O -0.052(2) -0.0792(19) -0.053(2) 0.168(11) 0.5000 Uiso .
O5 O 0.9120(16) 0.8844(15) 0.1488(16) 0.239(9) 1.0000 Uiso .
O6 O 0.6625(13) 0.3676(12) 0.2678(13) 0.199(7) 1.0000 Uiso .
O7 O 0.0145(5) -0.1293(5) -0.1620(5) 0.0776(19) 1.0000 Uiso .
O8 O 0.9378(14) 0.5767(12) 0.2016(14) 0.204(7) 1.0000 Uiso .
O9 O 0.6140(5) 0.2475(5) 0.0921(5) 0.081(2) 1.0000 Uiso .
Cl1 Cl 0.0000 0.0000 0.0000 0.0734(9) 1.0000 Uiso .
H1031 H 0.7314 -0.3452 0.6784 0.083(4) 1.0000 Uiso .
H1041 H 0.8780 -0.3312 0.7116 0.083(4) 1.0000 Uiso .
H1051 H 0.8994 -0.3816 0.6068 0.083(4) 1.0000 Uiso .
H1061 H 0.7702 -0.4537 0.4621 0.083(4) 1.0000 Uiso .
H1081 H 0.6107 -0.5179 0.3640 0.083(4) 1.0000 Uiso .
H1101 H 0.4111 -0.6093 0.2984 0.083(4) 1.0000 Uiso .
H1102 H 0.4621 -0.5688 0.2518 0.083(4) 1.0000 Uiso .
H1111 H 0.3101 -0.5641 0.2021 0.083(4) 1.0000 Uiso .
H1112 H 0.3913 -0.4823 0.2209 0.083(4) 1.0000 Uiso .
H1131 H 0.2408 -0.4938 0.2320 0.083(4) 1.0000 Uiso .
H1151 H 0.1424 -0.4548 0.2530 0.083(4) 1.0000 Uiso .
H1161 H 0.1082 -0.3927 0.3424 0.083(4) 1.0000 Uiso .
H1171 H 0.2119 -0.3487 0.4934 0.083(4) 1.0000 Uiso .
H1181 H 0.3624 -0.3498 0.5600 0.083(4) 1.0000 Uiso .
H2031 H 0.0619 -0.6322 0.1317 0.083(4) 1.0000 Uiso .
H2041 H 0.0603 -0.7627 0.1108 0.083(4) 1.0000 Uiso .
H2051 H 0.1156 -0.8017 0.0273 0.083(4) 1.0000 Uiso .
H2061 H 0.1896 -0.7061 -0.0206 0.083(4) 1.0000 Uiso .
H2081 H 0.2409 -0.5793 -0.0318 0.083(4) 1.0000 Uiso .
H2101 H 0.2774 -0.4664 -0.0705 0.083(4) 1.0000 Uiso .
H2102 H 0.3432 -0.4048 0.0259 0.083(4) 1.0000 Uiso .
H2111 H 0.1810 -0.4045 -0.1155 0.083(4) 1.0000 Uiso .
H2112 H 0.2798 -0.3305 -0.0558 0.083(4) 1.0000 Uiso .
H2131 H 0.2288 -0.2456 -0.0162 0.083(4) 1.0000 Uiso .
H2151 H 0.2045 -0.1420 0.0375 0.083(4) 1.0000 Uiso .
H2161 H 0.1541 -0.0892 0.1141 0.083(4) 1.0000 Uiso .
H2171 H 0.0816 -0.1707 0.1727 0.083(4) 1.0000 Uiso .
H2181 H 0.0728 -0.3023 0.1682 0.083(4) 1.0000 Uiso .
H3031 H 0.7624 -0.0068 0.7268 0.083(4) 1.0000 Uiso .
H3041 H 0.8163 -0.0891 0.8074 0.083(4) 1.0000 Uiso .
H3051 H 0.7285 -0.2323 0.7539 0.083(4) 1.0000 Uiso .
H3061 H 0.5871 -0.2866 0.6226 0.083(4) 1.0000 Uiso .
H3081 H 0.4718 -0.2736 0.4972 0.083(4) 1.0000 Uiso .
H3101 H 0.3965 -0.2573 0.3389 0.083(4) 1.0000 Uiso .
H3102 H 0.3383 -0.2664 0.3839 0.083(4) 1.0000 Uiso .
H3111 H 0.3018 -0.1696 0.3480 0.083(4) 1.0000 Uiso .
H3112 H 0.3048 -0.2049 0.2664 0.083(4) 1.0000 Uiso .
H3131 H 0.3516 -0.0902 0.2346 0.083(4) 1.0000 Uiso .
H3151 H 0.3964 0.0171 0.1859 0.083(4) 1.0000 Uiso .
H3161 H 0.4833 0.1505 0.2010 0.083(4) 1.0000 Uiso .
H3171 H 0.6236 0.2277 0.3493 0.083(4) 1.0000 Uiso .
H3181 H 0.6483 0.1737 0.4646 0.083(4) 1.0000 Uiso .
H4031 H 1.2016 -0.0288 0.6084 0.083(4) 1.0000 Uiso .
H4041 H 1.2391 -0.1322 0.5705 0.083(4) 1.0000 Uiso .
H4051 H 1.1417 -0.2661 0.5290 0.083(4) 1.0000 Uiso .
H4061 H 1.0030 -0.3039 0.5285 0.083(4) 1.0000 Uiso .
H4081 H 0.9020 -0.2701 0.5473 0.083(4) 1.0000 Uiso .
H4101 H 0.8340 -0.1905 0.6392 0.083(4) 1.0000 Uiso .
H4102 H 0.7842 -0.2523 0.5450 0.083(4) 1.0000 Uiso .
H4111 H 0.7196 -0.1530 0.5521 0.083(4) 1.0000 Uiso .
H4112 H 0.7360 -0.1642 0.4738 0.083(4) 1.0000 Uiso .
H4131 H 0.7410 -0.0233 0.5615 0.083(4) 1.0000 Uiso .
H4151 H 0.7549 0.1045 0.5993 0.083(4) 1.0000 Uiso .
H4161 H 0.8381 0.2417 0.6512 0.083(4) 1.0000 Uiso .
H4171 H 0.9896 0.2954 0.6845 0.083(4) 1.0000 Uiso .
H4181 H 1.0605 0.2124 0.6635 0.083(4) 1.0000 Uiso .
H5031 H 1.0412 -0.2786 0.8473 0.083(4) 1.0000 Uiso .
H5041 H 0.9888 -0.4119 0.7716 0.083(4) 1.0000 Uiso .
H5051 H 1.0456 -0.4471 0.6910 0.083(4) 1.0000 Uiso .
H5061 H 1.1601 -0.3463 0.6837 0.083(4) 1.0000 Uiso .
H5081 H 1.2583 -0.2128 0.7203 0.083(4) 1.0000 Uiso .
H5101 H 1.3762 -0.0934 0.7679 0.083(4) 1.0000 Uiso .
H5102 H 1.3203 -0.0366 0.7498 0.083(4) 1.0000 Uiso .
H5111 H 1.4670 -0.0306 0.9156 0.083(4) 1.0000 Uiso .
H5112 H 1.4627 0.0424 0.8723 0.083(4) 1.0000 Uiso .
H5131 H 1.4521 0.1295 0.9539 0.083(4) 1.0000 Uiso .
H5151 H 1.4296 0.2334 1.0148 0.083(4) 1.0000 Uiso .
H5161 H 1.3696 0.2799 1.0876 0.083(4) 1.0000 Uiso .
H5171 H 1.2670 0.1871 1.1141 0.083(4) 1.0000 Uiso .
H5181 H 1.2229 0.0502 1.0650 0.083(4) 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'Mn  ' 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Mo  ' -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429
61.6584 4.3875 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . Mo1 . C2 . 74.2(2) yes
C1 . Mo1 . C3 . 73.3(2) yes
C2 . Mo1 . C3 . 101.9(2) yes
C1 . Mo1 . C4 . 136.5(2) yes
C2 . Mo1 . C4 . 144.8(2) yes
C3 . Mo1 . C4 . 78.3(3) yes
C1 . Mo1 . C5 . 78.3(2) yes
C2 . Mo1 . C5 . 145.3(3) yes
C3 . Mo1 . C5 . 89.8(2) yes
C4 . Mo1 . C5 . 69.3(3) yes
C1 . Mo1 . C6 . 73.7(3) yes
C2 . Mo1 . C6 . 79.0(3) yes
C3 . Mo1 . C6 . 145.3(3) yes
C4 . Mo1 . C6 . 120.7(3) yes
C5 . Mo1 . C6 . 73.3(3) yes
C1 . Mo1 . C7 . 142.2(3) yes
C2 . Mo1 . C7 . 87.7(3) yes
C3 . Mo1 . C7 . 144.0(3) yes
C4 . Mo1 . C7 . 74.4(3) yes
C5 . Mo1 . C7 . 101.8(3) yes
C1 . Mo1 . C8 . 126.6(2) yes
C2 . Mo1 . C8 . 71.6(2) yes
C3 . Mo1 . C8 . 75.1(2) yes
C4 . Mo1 . C8 . 74.6(3) yes
C5 . Mo1 . C8 . 143.0(3) yes
C6 . Mo1 . C7 . 70.4(3) yes
C6 . Mo1 . C8 . 135.2(3) yes
C7 . Mo1 . C8 . 75.4(3) yes
N1 . Mn1 . N109 . 89.9(2) yes
N1 . Mn1 . N112 . 90.3(2) yes
N109 . Mn1 . N112 . 82.0(3) yes
N1 . Mn1 . O101 . 98.9(2) yes
N109 . Mn1 . O101 . 90.4(2) yes
N112 . Mn1 . O101 . 168.1(2) yes
N1 . Mn1 . O120 . 98.6(2) yes
N109 . Mn1 . O120 . 169.7(2) yes
N112 . Mn1 . O120 . 92.2(2) yes
O101 . Mn1 . O120 . 93.9(2) yes
N2 . Mn2 . N209 . 85.8(3) yes
N2 . Mn2 . N212 . 84.5(2) yes
N209 . Mn2 . N212 . 83.4(3) yes
N2 . Mn2 . O201 . 100.4(2) yes
N209 . Mn2 . O201 . 91.4(3) yes
N212 . Mn2 . O201 . 172.6(3) yes
N2 . Mn2 . O220 . 96.5(2) yes
N209 . Mn2 . O220 . 175.3(3) yes
N212 . Mn2 . O220 . 92.7(3) yes
O201 . Mn2 . O220 . 92.3(2) yes
N2 . Mn2 . O221 . 169.1(2) yes
N209 . Mn2 . O221 . 86.5(3) yes
N212 . Mn2 . O221 . 86.9(2) yes
O201 . Mn2 . O221 . 87.6(2) yes
O220 . Mn2 . O221 . 90.7(3) yes
N3 . Mn3 . N309 . 89.1(2) yes
N3 . Mn3 . N312 . 88.7(3) yes
N309 . Mn3 . N312 . 82.3(3) yes
N3 . Mn3 . O301 . 98.9(2) yes
N309 . Mn3 . O301 . 89.6(3) yes
N312 . Mn3 . O301 . 168.9(3) yes
N3 . Mn3 . O320 . 101.1(2) yes
N309 . Mn3 . O320 . 168.3(3) yes
N312 . Mn3 . O320 . 92.2(3) yes
O301 . Mn3 . O320 . 94.3(2) yes
N409 . Mn4 . N412 . 82.4(3) yes
N409 . Mn4 . O401 . 92.4(3) yes
N412 . Mn4 . O401 . 173.4(3) yes
N409 . Mn4 . O420 . 175.0(3) yes
N412 . Mn4 . O420 . 92.7(2) yes
O401 . Mn4 . O420 . 92.5(3) yes
N409 . Mn4 . O421 . 84.1(3) yes
N412 . Mn4 . O421 . 85.3(2) yes
O401 . Mn4 . O421 . 90.3(2) yes
O420 . Mn4 . O421 . 96.5(2) yes
N409 . Mn4 . O422 . 90.5(3) yes
N412 . Mn4 . O422 . 92.2(3) yes
O401 . Mn4 . O422 . 91.8(3) yes
O420 . Mn4 . O422 . 88.7(3) yes
O421 . Mn4 . O422 . 174.3(2) yes
N509 . Mn5 . N512 . 82.5(2) yes
N509 . Mn5 . O501 . 91.6(2) yes
N512 . Mn5 . O501 . 173.3(2) yes
N509 . Mn5 . O520 . 173.8(2) yes
N512 . Mn5 . O520 . 91.6(2) yes
O501 . Mn5 . O520 . 94.4(2) yes
N509 . Mn5 . O521 . 85.0(2) yes
N512 . Mn5 . O521 . 91.2(2) yes
O501 . Mn5 . O521 . 91.5(2) yes
O520 . Mn5 . O521 . 93.4(2) yes
N509 . Mn5 . O522 . 88.1(2) yes
N512 . Mn5 . O522 . 82.1(2) yes
O501 . Mn5 . O522 . 94.5(2) yes
O520 . Mn5 . O522 . 92.8(2) yes
O521 . Mn5 . O522 . 171.0(2) yes
Mn1 . N1 . C1 . 150.5(5) yes
Mn2 . N2 . C2 . 152.0(6) yes
Mn3 . N3 . C3 . 142.8(5) yes
Mn1 . N109 . C108 . 124.3(6) yes
Mn1 . N109 . C110 . 113.8(5) yes
C108 . N109 . C110 . 121.9(7) yes
Mn1 . N112 . C111 . 115.0(5) yes
Mn1 . N112 . C113 . 125.5(6) yes
C111 . N112 . C113 . 119.3(7) yes
Mn2 . N209 . C208 . 126.6(6) yes
Mn2 . N209 . C210 . 114.5(7) yes
C208 . N209 . C210 . 118.9(9) yes
Mn2 . N212 . C211 . 112.7(6) yes
Mn2 . N212 . C213 . 125.3(6) yes
C211 . N212 . C213 . 121.9(8) yes
Mn3 . N309 . C308 . 125.8(6) yes
Mn3 . N309 . C310 . 113.1(6) yes
C308 . N309 . C310 . 118.7(8) yes
Mn3 . N312 . C311 . 113.0(6) yes
Mn3 . N312 . C313 . 122.2(6) yes
C311 . N312 . C313 . 124.6(7) yes
Mn4 . N409 . C408 . 124.8(6) yes
Mn4 . N409 . C410 . 113.6(5) yes
C408 . N409 . C410 . 121.3(7) yes
Mn4 . N412 . C411 . 114.1(5) yes
Mn4 . N412 . C413 . 125.8(5) yes
C411 . N412 . C413 . 120.0(6) yes
Mn5 . N509 . C508 . 125.7(5) yes
Mn5 . N509 . C510 . 112.6(4) yes
C508 . N509 . C510 . 121.7(7) yes
Mn5 . N512 . C511 . 114.0(5) yes
Mn5 . N512 . C513 . 123.4(5) yes
C511 . N512 . C513 . 121.6(6) yes
Mo1 . C1 . N1 . 175.7(5) yes
Mo1 . C2 . N2 . 175.6(6) yes
Mo1 . C3 . N3 . 176.6(5) yes
Mo1 . C4 . N4 . 177.8(7) yes
Mo1 . C5 . N5 . 178.4(7) yes
Mo1 . C6 . N6 . 178.4(8) yes
Mo1 . C7 . N7 . 176.6(8) yes
Mo1 . C8 . N8 . 177.4(6) yes
C103 . C102 . C107 . 120.5(7) yes
C103 . C102 . O101 . 117.3(7) yes
C107 . C102 . O101 . 122.1(7) yes
C102 . C103 . C104 . 120.1(9) yes
C102 . C103 . H1031 . 120.514 no
C104 . C103 . H1031 . 119.405 no
C103 . C104 . C105 . 121.3(9) yes
C103 . C104 . H1041 . 118.353 no
C105 . C104 . H1041 . 120.315 no
C104 . C105 . C106 . 120.5(8) yes
C104 . C105 . H1051 . 119.058 no
C106 . C105 . H1051 . 120.444 no
C105 . C106 . C107 . 118.2(9) yes
C105 . C106 . H1061 . 120.051 no
C107 . C106 . H1061 . 121.770 no
C102 . C107 . C106 . 119.3(8) yes
C102 . C107 . C108 . 123.4(7) yes
C106 . C107 . C108 . 116.8(8) yes
N109 . C108 . C107 . 124.7(7) yes
N109 . C108 . H1081 . 117.725 no
C107 . C108 . H1081 . 117.589 no
N109 . C110 . C111 . 107.5(7) yes
N109 . C110 . H1101 . 110.874 no
C111 . C110 . H1101 . 110.291 no
N109 . C110 . H1102 . 110.995 no
C111 . C110 . H1102 . 110.353 no
H1101 . C110 . H1102 . 106.885 no
N112 . C111 . C110 . 107.2(6) yes
N112 . C111 . H1111 . 110.639 no
C110 . C111 . H1111 . 110.032 no
N112 . C111 . H1112 . 110.635 no
C110 . C111 . H1112 . 109.345 no
H1111 . C111 . H1112 . 109.002 no
N112 . C113 . C114 . 126.8(7) yes
N112 . C113 . H1131 . 116.290 no
C114 . C113 . H1131 . 116.879 no
C113 . C114 . C115 . 118.9(9) yes
C113 . C114 . C119 . 122.3(7) yes
C115 . C114 . C119 . 118.7(9) yes
C114 . C115 . C116 . 121.4(10) yes
C114 . C115 . H1151 . 118.695 no
C116 . C115 . H1151 . 119.917 no
C115 . C116 . C117 . 119.5(8) yes
C115 . C116 . H1161 . 119.360 no
C117 . C116 . H1161 . 121.164 no
C116 . C117 . C118 . 121.6(10) yes
C116 . C117 . H1171 . 116.795 no
C118 . C117 . H1171 . 121.600 no
C117 . C118 . C119 . 119.7(10) yes
C117 . C118 . H1181 . 119.859 no
C119 . C118 . H1181 . 120.438 no
C114 . C119 . C118 . 119.0(7) yes
C114 . C119 . O120 . 123.3(7) yes
C118 . C119 . O120 . 117.6(8) yes
C203 . C202 . C207 . 119.4(8) yes
C203 . C202 . O201 . 116.1(7) yes
C207 . C202 . O201 . 124.4(7) yes
C202 . C203 . C204 . 118.9(10) yes
C202 . C203 . H2031 . 119.479 no
C204 . C203 . H2031 . 121.489 no
C203 . C204 . C205 . 122.7(10) yes
C203 . C204 . H2041 . 117.542 no
C205 . C204 . H2041 . 119.600 no
C204 . C205 . C206 . 119.2(10) yes
C204 . C205 . H2051 . 122.257 no
C206 . C205 . H2051 . 118.532 no
C205 . C206 . C207 . 121.0(11) yes
C205 . C206 . H2061 . 120.360 no
C207 . C206 . H2061 . 118.649 no
C202 . C207 . C206 . 118.7(9) yes
C202 . C207 . C208 . 123.4(8) yes
C206 . C207 . C208 . 117.7(9) yes
N209 . C208 . C207 . 124.6(8) yes
N209 . C208 . H2081 . 117.758 no
C207 . C208 . H2081 . 117.558 no
N209 . C210 . C211 . 105.8(9) yes
N209 . C210 . H2101 . 112.614 no
C211 . C210 . H2101 . 106.292 no
N209 . C210 . H2102 . 114.414 no
C211 . C210 . H2102 . 107.803 no
H2101 . C210 . H2102 . 109.451 no
N212 . C211 . C210 . 110.0(8) yes
N212 . C211 . H2111 . 107.894 no
C210 . C211 . H2111 . 109.708 no
N212 . C211 . H2112 . 109.630 no
C210 . C211 . H2112 . 111.113 no
H2111 . C211 . H2112 . 108.473 no
N212 . C213 . C214 . 126.0(7) yes
N212 . C213 . H2131 . 116.958 no
C214 . C213 . H2131 . 117.061 no
C213 . C214 . C215 . 118.0(8) yes
C213 . C214 . C219 . 123.1(8) yes
C215 . C214 . C219 . 118.7(10) yes
C214 . C215 . C216 . 120.5(10) yes
C214 . C215 . H2151 . 119.403 no
C216 . C215 . H2151 . 120.058 no
C215 . C216 . C217 . 120.0(9) yes
C215 . C216 . H2161 . 118.707 no
C217 . C216 . H2161 . 121.295 no
C216 . C217 . C218 . 120.9(11) yes
C216 . C217 . H2171 . 119.348 no
C218 . C217 . H2171 . 119.714 no
C217 . C218 . C219 . 121.8(10) yes
C217 . C218 . H2181 . 117.558 no
C219 . C218 . H2181 . 120.573 no
C214 . C219 . C218 . 117.9(8) yes
C214 . C219 . O220 . 122.0(8) yes
C218 . C219 . O220 . 120.1(8) yes
C303 . C302 . C307 . 115.3(8) yes
C303 . C302 . O301 . 120.8(8) yes
C307 . C302 . O301 . 123.8(7) yes
C302 . C303 . C304 . 123.5(9) yes
C302 . C303 . H3031 . 116.211 no
C304 . C303 . H3031 . 120.205 no
C303 . C304 . C305 . 119.6(10) yes
C303 . C304 . H3041 . 118.513 no
C305 . C304 . H3041 . 121.750 no
C304 . C305 . C306 . 120.3(11) yes
C304 . C305 . H3051 . 120.928 no
C306 . C305 . H3051 . 118.633 no
C305 . C306 . C307 . 121.3(11) yes
C305 . C306 . H3061 . 121.244 no
C307 . C306 . H3061 . 117.444 no
C302 . C307 . C306 . 119.5(8) yes
C302 . C307 . C308 . 120.0(8) yes
C306 . C307 . C308 . 120.0(9) yes
N309 . C308 . C307 . 127.4(8) yes
N309 . C308 . H3081 . 116.165 no
C307 . C308 . H3081 . 116.418 no
N309 . C310 . C311 . 108.2(8) yes
N309 . C310 . H3101 . 114.001 no
C311 . C310 . H3101 . 110.988 no
N309 . C310 . H3102 . 108.908 no
C311 . C310 . H3102 . 103.931 no
H3101 . C310 . H3102 . 110.266 no
N312 . C311 . C310 . 110.4(7) yes
N312 . C311 . H3111 . 111.218 no
C310 . C311 . H3111 . 114.161 no
N312 . C311 . H3112 . 107.716 no
C310 . C311 . H3112 . 106.339 no
H3111 . C311 . H3112 . 106.616 no
N312 . C313 . C314 . 128.5(7) yes
N312 . C313 . H3131 . 116.946 no
C314 . C313 . H3131 . 114.519 no
C313 . C314 . C315 . 120.4(8) yes
C313 . C314 . C319 . 117.4(8) yes
C315 . C314 . C319 . 122.2(9) yes
C314 . C315 . C316 . 123.5(11) yes
C314 . C315 . H3151 . 118.848 no
C316 . C315 . H3151 . 117.635 no
C315 . C316 . C317 . 116.4(10) yes
C315 . C316 . H3161 . 120.989 no
C317 . C316 . H3161 . 122.578 no
C316 . C317 . C318 . 119.4(10) yes
C316 . C317 . H3171 . 120.182 no
C318 . C317 . H3171 . 120.442 no
C317 . C318 . C319 . 126.4(10) yes
C317 . C318 . H3181 . 117.920 no
C319 . C318 . H3181 . 115.636 no
C314 . C319 . C318 . 111.9(8) yes
C314 . C319 . O320 . 124.4(8) yes
C318 . C319 . O320 . 123.2(8) yes
C403 . C402 . C407 . 119.5(8) yes
C403 . C402 . O401 . 116.9(9) yes
C407 . C402 . O401 . 123.6(7) yes
C402 . C403 . C404 . 118.0(11) yes
C402 . C403 . H4031 . 119.539 no
C404 . C403 . H4031 . 122.467 no
C403 . C404 . C405 . 123.1(10) yes
C403 . C404 . H4041 . 115.594 no
C405 . C404 . H4041 . 121.285 no
C404 . C405 . C406 . 120.9(10) yes
C404 . C405 . H4051 . 118.856 no
C406 . C405 . H4051 . 120.286 no
C405 . C406 . C407 . 119.2(12) yes
C405 . C406 . H4061 . 121.145 no
C407 . C406 . H4061 . 119.657 no
C402 . C407 . C406 . 119.3(9) yes
C402 . C407 . C408 . 123.0(8) yes
C406 . C407 . C408 . 117.6(10) yes
N409 . C408 . C407 . 125.9(8) yes
N409 . C408 . H4081 . 119.141 no
C407 . C408 . H4081 . 114.945 no
N409 . C410 . C411 . 108.6(7) yes
N409 . C410 . H4101 . 110.444 no
C411 . C410 . H4101 . 108.476 no
N409 . C410 . H4102 . 111.844 no
C411 . C410 . H4102 . 110.689 no
H4101 . C410 . H4102 . 106.742 no
N412 . C411 . C410 . 107.0(7) yes
N412 . C411 . H4111 . 110.390 no
C410 . C411 . H4111 . 111.690 no
N412 . C411 . H4112 . 110.300 no
C410 . C411 . H4112 . 108.960 no
H4111 . C411 . H4112 . 108.474 no
N412 . C413 . C414 . 125.3(7) yes
N412 . C413 . H4131 . 117.114 no
C414 . C413 . H4131 . 117.596 no
C413 . C414 . C415 . 115.7(8) yes
C413 . C414 . C419 . 123.1(7) yes
C415 . C414 . C419 . 121.0(8) yes
C414 . C415 . C416 . 118.8(10) yes
C414 . C415 . H4151 . 121.616 no
C416 . C415 . H4151 . 119.573 no
C415 . C416 . C417 . 120.1(10) yes
C415 . C416 . H4161 . 116.839 no
C417 . C416 . H4161 . 122.985 no
C416 . C417 . C418 . 121.2(10) yes
C416 . C417 . H4171 . 115.114 no
C418 . C417 . H4171 . 123.614 no
C417 . C418 . C419 . 121.0(10) yes
C417 . C418 . H4181 . 118.893 no
C419 . C418 . H4181 . 120.082 no
C414 . C419 . C418 . 117.6(9) yes
C414 . C419 . O420 . 123.4(7) yes
C418 . C419 . O420 . 119.0(8) yes
C503 . C502 . C507 . 119.9(8) yes
C503 . C502 . O501 . 116.8(8) yes
C507 . C502 . O501 . 123.4(7) yes
C502 . C503 . C504 . 120.1(10) yes
C502 . C503 . H5031 . 118.798 no
C504 . C503 . H5031 . 121.088 no
C503 . C504 . C505 . 121.1(9) yes
C503 . C504 . H5041 . 118.414 no
C505 . C504 . H5041 . 120.519 no
C504 . C505 . C506 . 121.1(10) yes
C504 . C505 . H5051 . 118.267 no
C506 . C505 . H5051 . 120.608 no
C505 . C506 . C507 . 119.1(11) yes
C505 . C506 . H5061 . 121.036 no
C507 . C506 . H5061 . 119.796 no
C502 . C507 . C506 . 118.7(8) yes
C502 . C507 . C508 . 124.3(7) yes
C506 . C507 . C508 . 116.9(9) yes
N509 . C508 . C507 . 124.2(8) yes
N509 . C508 . H5081 . 118.230 no
C507 . C508 . H5081 . 117.568 no
N509 . C510 . C511 . 108.3(5) yes
N509 . C510 . H5101 . 110.839 no
C511 . C510 . H5101 . 110.656 no
N509 . C510 . H5102 . 110.332 no
C511 . C510 . H5102 . 110.168 no
H5101 . C510 . H5102 . 106.581 no
N512 . C511 . C510 . 106.5(5) yes
N512 . C511 . H5111 . 110.353 no
C510 . C511 . H5111 . 109.968 no
N512 . C511 . H5112 . 110.854 no
C510 . C511 . H5112 . 111.183 no
H5111 . C511 . H5112 . 108.008 no
N512 . C513 . C514 . 124.3(6) yes
N512 . C513 . H5131 . 116.592 no
C514 . C513 . H5131 . 119.093 no
C513 . C514 . C515 . 118.3(7) yes
C513 . C514 . C519 . 121.6(7) yes
C515 . C514 . C519 . 120.0(8) yes
C514 . C515 . C516 . 121.6(9) yes
C514 . C515 . H5151 . 120.154 no
C516 . C515 . H5151 . 118.229 no
C515 . C516 . C517 . 120.1(9) yes
C515 . C516 . H5161 . 122.116 no
C517 . C516 . H5161 . 117.771 no
C516 . C517 . C518 . 118.8(8) yes
C516 . C517 . H5171 . 121.357 no
C518 . C517 . H5171 . 119.842 no
C517 . C518 . C519 . 123.7(8) yes
C517 . C518 . H5181 . 118.913 no
C519 . C518 . H5181 . 117.287 no
C514 . C519 . C518 . 115.7(8) yes
C514 . C519 . O520 . 124.6(7) yes
C518 . C519 . O520 . 119.7(7) yes
Mn1 . O101 . C102 . 123.7(4) yes
Mn1 . O120 . C119 . 129.5(5) yes
Mn2 . O201 . C202 . 128.0(5) yes
Mn2 . O220 . C219 . 128.8(5) yes
Mn3 . O301 . C302 . 130.6(5) yes
Mn3 . O320 . C319 . 124.3(5) yes
Mn4 . O401 . C402 . 127.6(5) yes
Mn4 . O420 . C419 . 128.2(5) yes
Mn5 . O501 . C502 . 126.6(5) yes
Mn5 . O520 . C519 . 125.1(5) yes
O2 2_555 O1 . O3 2_555 96.8(31) yes
O2 2_555 O1 . O4 2_555 93.0(27) yes
O3 2_555 O1 . O4 2_555 99.3(33) yes
O2 2_555 O1 . Cl1 . 56.0(18) yes
O3 2_555 O1 . Cl1 . 63.8(27) yes
O4 2_555 O1 . Cl1 . 58.2(20) yes
O1 2_555 O2 . O3 2_555 90.1(23) yes
O1 2_555 O2 . O4 2_555 87.3(22) yes
O3 2_555 O2 . O4 2_555 87.8(21) yes
O1 2_555 O2 . Cl1 . 50.5(18) yes
O3 2_555 O2 . Cl1 . 53.6(17) yes
O4 2_555 O2 . Cl1 . 57.0(15) yes
O1 2_555 O3 . O2 2_555 88.5(30) yes
O1 2_555 O3 . O4 2_555 90.9(31) yes
O2 2_555 O3 . O4 2_555 86.6(23) yes
O1 2_555 O3 . Cl1 . 55.2(26) yes
O2 2_555 O3 . Cl1 . 52.3(16) yes
O4 2_555 O3 . Cl1 . 53.9(17) yes
O1 2_555 O4 . O2 2_555 84.1(23) yes
O1 2_555 O4 . O3 2_555 89.2(25) yes
O2 2_555 O4 . O3 2_555 84.8(21) yes
O1 2_555 O4 . Cl1 . 49.8(19) yes
O2 2_555 O4 . Cl1 . 54.0(14) yes
O3 2_555 O4 . Cl1 . 52.4(17) yes
O1 . Cl1 . O1 2_555 179.991 yes
O1 . Cl1 . O2 . 106.6(18) yes
O1 2_555 Cl1 . O2 . 73.4(18) yes
O1 . Cl1 . O2 2_555 73.4(18) yes
O1 2_555 Cl1 . O2 2_555 106.6(18) yes
O2 . Cl1 . O2 2_555 179.992 yes
O1 . Cl1 . O3 . 119.0(18) yes
O1 2_555 Cl1 . O3 . 61.0(18) yes
O2 . Cl1 . O3 . 105.9(16) yes
O2 2_555 Cl1 . O3 . 74.1(16) yes
O1 . Cl1 . O3 2_555 61.0(18) yes
O1 2_555 Cl1 . O3 2_555 119.0(18) yes
O2 . Cl1 . O3 2_555 74.1(16) yes
O2 2_555 Cl1 . O3 2_555 105.9(16) yes
O3 . Cl1 . O3 2_555 179.992 yes
O1 . Cl1 . O4 . 108.0(18) yes
O1 2_555 Cl1 . O4 . 72.0(18) yes
O2 . Cl1 . O4 . 111.1(14) yes
O2 2_555 Cl1 . O4 . 68.9(14) yes
O3 . Cl1 . O4 . 106.3(17) yes
O1 . Cl1 . O4 2_555 72.0(18) yes
O1 2_555 Cl1 . O4 2_555 108.0(18) yes
O2 . Cl1 . O4 2_555 68.9(14) yes
O2 2_555 Cl1 . O4 2_555 111.1(14) yes
O3 . Cl1 . O4 2_555 73.7(17) yes
O3 2_555 Cl1 . O4 . 73.7(17) yes
O3 2_555 Cl1 . O4 2_555 106.3(17) yes
O4 . Cl1 . O4 2_555 179.99(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . C1 . 2.161(6) yes
Mo1 . C2 . 2.181(7) yes
Mo1 . C3 . 2.143(6) yes
Mo1 . C4 . 2.158(7) yes
Mo1 . C5 . 2.144(7) yes
Mo1 . C6 . 2.148(8) yes
Mo1 . C7 . 2.126(8) yes
Mo1 . C8 . 2.162(7) yes
Mn1 . N1 . 2.226(6) yes
Mn1 . N109 . 1.963(6) yes
Mn1 . N112 . 1.968(6) yes
Mn1 . O101 . 1.884(5) yes
Mn1 . O120 . 1.866(5) yes
Mn2 . N2 . 2.316(6) yes
Mn2 . N209 . 1.976(8) yes
Mn2 . N212 . 1.957(6) yes
Mn2 . O201 . 1.880(5) yes
Mn2 . O220 . 1.858(5) yes
Mn2 . O221 . 2.399(6) yes
Mn3 . N3 . 2.199(6) yes
Mn3 . N309 . 1.994(7) yes
Mn3 . N312 . 1.958(6) yes
Mn3 . O301 . 1.896(5) yes
Mn3 . O320 . 1.875(5) yes
Mn4 . N409 . 1.974(7) yes
Mn4 . N412 . 1.958(6) yes
Mn4 . O401 . 1.886(5) yes
Mn4 . O420 . 1.862(6) yes
Mn4 . O421 . 2.265(6) yes
Mn4 . O422 . 2.240(6) yes
Mn5 . N509 . 1.986(6) yes
Mn5 . N512 . 1.968(5) yes
Mn5 . O501 . 1.889(5) yes
Mn5 . O520 . 1.856(5) yes
Mn5 . O521 . 2.253(6) yes
Mn5 . O522 . 2.277(5) yes
N1 . C1 . 1.149(8) yes
N2 . C2 . 1.140(9) yes
N3 . C3 . 1.159(8) yes
N4 . C4 . 1.154(9) yes
N5 . C5 . 1.15(1) yes
N6 . C6 . 1.159(11) yes
N7 . C7 . 1.16(1) yes
N8 . C8 . 1.153(9) yes
N109 . C108 . 1.28(1) yes
N109 . C110 . 1.47(1) yes
N112 . C111 . 1.469(11) yes
N112 . C113 . 1.284(11) yes
N209 . C208 . 1.283(13) yes
N209 . C210 . 1.465(12) yes
N212 . C211 . 1.493(13) yes
N212 . C213 . 1.274(12) yes
N309 . C308 . 1.248(12) yes
N309 . C310 . 1.488(12) yes
N312 . C311 . 1.478(13) yes
N312 . C313 . 1.232(12) yes
N409 . C408 . 1.267(11) yes
N409 . C410 . 1.453(11) yes
N412 . C411 . 1.48(1) yes
N412 . C413 . 1.28(1) yes
N509 . C508 . 1.26(1) yes
N509 . C510 . 1.474(9) yes
N512 . C511 . 1.472(9) yes
N512 . C513 . 1.29(1) yes
C102 . C103 . 1.371(11) yes
C102 . C107 . 1.386(12) yes
C102 . O101 . 1.358(8) yes
C103 . C104 . 1.395(12) yes
C103 . H1031 . 1.025 no
C104 . C105 . 1.341(16) yes
C104 . H1041 . 1.014 no
C105 . C106 . 1.417(16) yes
C105 . H1051 . 1.007 no
C106 . C107 . 1.431(11) yes
C106 . H1061 . 0.988 no
C107 . C108 . 1.426(12) yes
C108 . H1081 . 1.016 no
C110 . C111 . 1.517(14) yes
C110 . H1101 . 1.015 no
C110 . H1102 . 1.018 no
C111 . H1111 . 1.006 no
C111 . H1112 . 1.000 no
C113 . C114 . 1.401(13) yes
C113 . H1131 . 1.019 no
C114 . C115 . 1.411(12) yes
C114 . C119 . 1.428(12) yes
C115 . C116 . 1.362(18) yes
C115 . H1151 . 1.023 no
C116 . C117 . 1.386(18) yes
C116 . H1161 . 1.018 no
C117 . C118 . 1.388(13) yes
C117 . H1171 . 1.006 no
C118 . C119 . 1.398(12) yes
C118 . H1181 . 1.036 no
C119 . O120 . 1.323(9) yes
C202 . C203 . 1.410(12) yes
C202 . C207 . 1.388(12) yes
C202 . O201 . 1.33(1) yes
C203 . C204 . 1.382(14) yes
C203 . H2031 . 1.024 no
C204 . C205 . 1.337(18) yes
C204 . H2041 . 1.047 no
C205 . C206 . 1.383(18) yes
C205 . H2051 . 1.023 no
C206 . C207 . 1.409(14) yes
C206 . H2061 . 1.039 no
C207 . C208 . 1.423(14) yes
C208 . H2081 . 1.019 no
C210 . C211 . 1.533(18) yes
C210 . H2101 . 1.021 no
C210 . H2102 . 0.979 no
C211 . H2111 . 1.018 no
C211 . H2112 . 0.994 no
C213 . C214 . 1.411(14) yes
C213 . H2131 . 1.023 no
C214 . C215 . 1.444(14) yes
C214 . C219 . 1.441(12) yes
C215 . C216 . 1.355(19) yes
C215 . H2151 . 0.997 no
C216 . C217 . 1.375(19) yes
C216 . H2161 . 1.001 no
C217 . C218 . 1.403(15) yes
C217 . H2171 . 1.004 no
C218 . C219 . 1.361(14) yes
C218 . H2181 . 1.040 no
C219 . O220 . 1.324(9) yes
C302 . C303 . 1.404(12) yes
C302 . C307 . 1.433(12) yes
C302 . O301 . 1.28(1) yes
C303 . C304 . 1.325(16) yes
C303 . H3031 . 1.034 no
C304 . C305 . 1.402(18) yes
C304 . H3041 . 1.003 no
C305 . C306 . 1.330(17) yes
C305 . H3051 . 1.009 no
C306 . C307 . 1.396(15) yes
C306 . H3061 . 1.033 no
C307 . C308 . 1.448(12) yes
C308 . H3081 . 1.016 no
C310 . C311 . 1.445(16) yes
C310 . H3101 . 0.955 no
C310 . H3102 . 1.034 no
C311 . H3111 . 0.972 no
C311 . H3112 . 1.063 no
C313 . C314 . 1.488(13) yes
C313 . H3131 . 1.042 no
C314 . C315 . 1.336(15) yes
C314 . C319 . 1.474(13) yes
C315 . C316 . 1.381(18) yes
C315 . H3151 . 1.019 no
C316 . C317 . 1.441(18) yes
C316 . H3161 . 1.062 no
C317 . C318 . 1.341(15) yes
C317 . H3171 . 1.036 no
C318 . C319 . 1.405(13) yes
C318 . H3181 . 1.009 no
C319 . O320 . 1.27(1) yes
C402 . C403 . 1.421(11) yes
C402 . C407 . 1.420(14) yes
C402 . O401 . 1.31(1) yes
C403 . C404 . 1.396(16) yes
C403 . H4031 . 1.013 no
C404 . C405 . 1.338(19) yes
C404 . H4041 . 1.035 no
C405 . C406 . 1.395(18) yes
C405 . H4051 . 0.999 no
C406 . C407 . 1.420(13) yes
C406 . H4061 . 1.025 no
C407 . C408 . 1.433(13) yes
C408 . H4081 . 1.035 no
C410 . C411 . 1.504(13) yes
C410 . H4101 . 1.030 no
C410 . H4102 . 1.005 no
C411 . H4111 . 1.001 no
C411 . H4112 . 1.011 no
C413 . C414 . 1.427(11) yes
C413 . H4131 . 1.007 no
C414 . C415 . 1.406(12) yes
C414 . C419 . 1.402(12) yes
C415 . C416 . 1.368(17) yes
C415 . H4151 . 1.016 no
C416 . C417 . 1.382(19) yes
C416 . H4161 . 1.048 no
C417 . C418 . 1.355(17) yes
C417 . H4171 . 1.012 no
C418 . C419 . 1.390(13) yes
C418 . H4181 . 1.037 no
C419 . O420 . 1.34(1) yes
C502 . C503 . 1.418(12) yes
C502 . C507 . 1.376(12) yes
C502 . O501 . 1.34(1) yes
C503 . C504 . 1.362(15) yes
C503 . H5031 . 1.029 no
C504 . C505 . 1.360(18) yes
C504 . H5041 . 1.009 no
C505 . C506 . 1.382(16) yes
C505 . H5051 . 1.019 no
C506 . C507 . 1.442(12) yes
C506 . H5061 . 1.006 no
C507 . C508 . 1.455(12) yes
C508 . H5081 . 1.026 no
C510 . C511 . 1.515(11) yes
C510 . H5101 . 1.020 no
C510 . H5102 . 1.017 no
C511 . H5111 . 1.010 no
C511 . H5112 . 1.008 no
C513 . C514 . 1.438(11) yes
C513 . H5131 . 1.014 no
C514 . C515 . 1.396(12) yes
C514 . C519 . 1.423(11) yes
C515 . C516 . 1.345(14) yes
C515 . H5151 . 1.025 no
C516 . C517 . 1.409(15) yes
C516 . H5161 . 1.024 no
C517 . C518 . 1.352(14) yes
C517 . H5171 . 1.011 no
C518 . C519 . 1.411(11) yes
C518 . H5181 . 1.033 no
C519 . O520 . 1.29(1) yes
O1 . O2 2_555 1.58(4) yes
O1 . O3 2_555 1.36(4) yes
O1 . O4 2_555 1.59(4) yes
O1 . Cl1 . 1.28(4) yes
O2 . O3 2_555 1.67(4) yes
O2 . O4 2_555 1.58(3) yes
O2 . Cl1 . 1.37(2) yes
O3 . O4 2_555 1.69(4) yes
O3 . Cl1 . 1.39(4) yes
O4 . Cl1 . 1.42(3) yes
