#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341407.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_4341407
loop_
_publ_author_name
'Abhervé, Alexandre'
'Clemente-León, Miguel'
'Coronado, Eugenio'
'Gómez-García, Carlos J'
'Verneret, Martin'
_publ_section_title
;
 One-Dimensional and Two-Dimensional Anilate-Based Magnets with Inserted
 Spin-Crossover Complexes.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141028153405005
_journal_paper_doi               10.1021/ic5016803
_journal_year                    2014
_chemical_formula_sum            'C59 H59.5 Cl15 Cr Fe2 Mn N20.5 O13'
_chemical_formula_weight         2014.16
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.796(2)
_cell_angle_beta                 97.354(2)
_cell_angle_gamma                95.928(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2167(3)
_cell_length_b                   16.2053(4)
_cell_length_c                   20.2599(5)
_cell_measurement_reflns_used    8176
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.4421
_cell_measurement_theta_min      2.9486
_cell_volume                     4231.55(18)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62029
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.955
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       prism
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         19299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1245P)²+7.1889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10919
_reflns_number_total             19299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5016803_si_002.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C59 H59.50 Cl15 Cr Fe2 Mn N20.50 O13'
_cod_database_code               4341407
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
C1 C 0.8830(5) 0.2064(4) 0.3095(3) 0.0245(13) Uani 1 1 d . . .
C2 C 0.9438(4) 0.2797(4) 0.3558(3) 0.0217(12) Uani 1 1 d . . .
C3 C 0.8999(4) 0.3249(4) 0.4045(3) 0.0218(12) Uani 1 1 d . . .
C4 C 0.7997(5) 0.2991(4) 0.4160(3) 0.0256(13) Uani 1 1 d . . .
C5 C 0.7371(5) 0.2237(4) 0.3688(3) 0.0271(14) Uani 1 1 d . . .
C6 C 0.7834(5) 0.1831(4) 0.3157(3) 0.0310(15) Uani 1 1 d . . .
C7 C 1.0658(5) 0.2079(4) 0.1270(3) 0.0255(13) Uani 1 1 d . . .
C8 C 1.0245(5) 0.2905(4) 0.1447(3) 0.0264(13) Uani 1 1 d . . .
C9 C 1.0028(5) 0.3413(4) 0.0980(3) 0.0297(14) Uani 1 1 d . . .
C10 C 1.0158(5) 0.3175(4) 0.0292(3) 0.0301(14) Uani 1 1 d . . .
C11 C 1.0493(5) 0.2294(4) 0.0098(3) 0.0302(14) Uani 1 1 d . . .
C12 C 1.0743(5) 0.1801(4) 0.0610(3) 0.0297(14) Uani 1 1 d . . .
C13 C 0.4043(4) 0.2089(4) 0.4152(3) 0.0227(13) Uani 1 1 d . . .
C14 C 0.4360(5) 0.2930(4) 0.3903(3) 0.0259(13) Uani 1 1 d . . .
C15 C 0.3655(5) 0.3241(4) 0.3442(3) 0.0246(13) Uani 1 1 d . . .
C16 C 0.2714(5) 0.2781(4) 0.3196(3) 0.0229(13) Uani 1 1 d . . .
C17 C 0.2409(5) 0.1954(4) 0.3438(3) 0.0235(13) Uani 1 1 d . . .
C18 C 0.3078(5) 0.1637(4) 0.3887(3) 0.0242(13) Uani 1 1 d . . .
C19 C 0.6306(5) -0.1040(4) 0.2117(4) 0.0386(17) Uani 1 1 d . . .
H19 H 0.6635 -0.0774 0.2536 0.046 Uiso 1 1 calc R U .
C20 C 0.6059(6) -0.1643(5) 0.1063(4) 0.050(2) Uani 1 1 d . . .
H20 H 0.6172 -0.1861 0.0634 0.060 Uiso 1 1 calc R U .
C21 C 0.5124(6) -0.1630(5) 0.1285(4) 0.0388(17) Uani 1 1 d . . .
C22 C 0.4065(6) -0.1843(5) 0.0998(4) 0.0459(19) Uani 1 1 d . . .
H22 H 0.3862 -0.2117 0.0559 0.055 Uiso 1 1 calc R U .
C23 C 0.2312(6) -0.1807(5) 0.1121(4) 0.0438(18) Uani 1 1 d . . .
H23A H 0.2237 -0.1944 0.0634 0.053 Uiso 1 1 calc R U .
H23B H 0.1984 -0.1307 0.1227 0.053 Uiso 1 1 calc R U .
C24 C 0.1775(6) -0.2526(5) 0.1402(4) 0.051(2) Uani 1 1 d . . .
H24A H 0.1062 -0.2620 0.1195 0.061 Uiso 1 1 calc R U .
H24B H 0.2084 -0.3029 0.1268 0.061 Uiso 1 1 calc R U .
C25 C 0.4632(6) 0.0527(4) 0.1571(4) 0.0389(17) Uani 1 1 d . . .
H25 H 0.5246 0.0385 0.1436 0.047 Uiso 1 1 calc R U .
C26 C 0.3313(6) 0.1203(5) 0.1713(4) 0.048(2) Uani 1 1 d . . .
H26 H 0.2858 0.1604 0.1699 0.058 Uiso 1 1 calc R U .
C27 C 0.3197(5) 0.0488(4) 0.2001(4) 0.0363(16) Uani 1 1 d . . .
C28 C 0.2470(5) 0.0081(5) 0.2343(4) 0.0396(17) Uani 1 1 d . . .
H28 H 0.1880 0.0314 0.2436 0.047 Uiso 1 1 calc R U .
C29 C 0.1943(6) -0.1051(5) 0.2898(4) 0.0433(18) Uani 1 1 d . . .
H29A H 0.1513 -0.0653 0.3080 0.052 Uiso 1 1 calc R U .
H29B H 0.2327 -0.1251 0.3273 0.052 Uiso 1 1 calc R U .
C30 C 0.1260(6) -0.1794(5) 0.2452(4) 0.0466(19) Uani 1 1 d . . .
H30A H 0.0818 -0.2064 0.2728 0.056 Uiso 1 1 calc R U .
H30B H 0.0821 -0.1578 0.2111 0.056 Uiso 1 1 calc R U .
C31 C 0.5216(5) 0.0297(4) 0.3492(3) 0.0294(14) Uani 1 1 d . . .
H31 H 0.5263 0.0786 0.3298 0.035 Uiso 1 1 calc R U .
C32 C 0.5406(5) -0.0559(4) 0.4231(3) 0.0315(15) Uani 1 1 d . . .
H32 H 0.5600 -0.0778 0.4623 0.038 Uiso 1 1 calc R U .
C33 C 0.4844(5) -0.0976(4) 0.3655(3) 0.0253(13) Uani 1 1 d . . .
C34 C 0.4388(5) -0.1826(4) 0.3419(3) 0.0314(15) Uani 1 1 d . . .
H34 H 0.4400 -0.2242 0.3693 0.038 Uiso 1 1 calc R U .
C35 C 0.3497(6) -0.2842(5) 0.2516(4) 0.0444(19) Uani 1 1 d . . .
H35A H 0.3799 -0.3224 0.2791 0.053 Uiso 1 1 calc R U .
H35B H 0.3648 -0.2986 0.2062 0.053 Uiso 1 1 calc R U .
C36 C 0.2332(6) -0.2937(5) 0.2511(4) 0.046(2) Uani 1 1 d . . .
H36A H 0.2060 -0.3517 0.2342 0.055 Uiso 1 1 calc R U .
H36B H 0.2194 -0.2816 0.2970 0.055 Uiso 1 1 calc R U .
C37 C 0.7337(6) 0.4507(5) 0.2014(4) 0.0457(19) Uani 1 1 d . . .
H37 H 0.7625 0.4698 0.1658 0.055 Uiso 1 1 calc R U .
C38 C 0.6397(6) 0.3722(5) 0.2566(4) 0.051(2) Uani 1 1 d . . .
H38 H 0.5944 0.3298 0.2672 0.061 Uiso 1 1 calc R U .
C39 C 0.6931(5) 0.4394(4) 0.2995(4) 0.0354(16) Uani 1 1 d . . .
C40 C 0.6958(5) 0.4668(4) 0.3696(4) 0.0334(15) Uani 1 1 d . . .
H40 H 0.6539 0.4377 0.3945 0.040 Uiso 1 1 calc R U .
C41 C 0.7587(5) 0.5602(4) 0.4699(3) 0.0326(15) Uani 1 1 d . . .
H41A H 0.8287 0.5663 0.4929 0.039 Uiso 1 1 calc R U .
H41B H 0.7174 0.5194 0.4893 0.039 Uiso 1 1 calc R U .
C42 C 0.7164(5) 0.6440(5) 0.4784(3) 0.0366(16) Uani 1 1 d . . .
H42A H 0.6434 0.6357 0.4616 0.044 Uiso 1 1 calc R U .
H42B H 0.7250 0.6667 0.5259 0.044 Uiso 1 1 calc R U .
C43 C 0.9466(5) 0.6322(4) 0.1938(3) 0.0326(15) Uani 1 1 d . . .
H43 H 1.0075 0.6087 0.2019 0.039 Uiso 1 1 calc R U .
C44 C 0.8214(6) 0.6882(5) 0.1418(4) 0.0412(18) Uani 1 1 d . . .
H44 H 0.7799 0.7098 0.1093 0.049 Uiso 1 1 calc R U .
C45 C 0.8026(5) 0.6794(4) 0.2053(3) 0.0347(16) Uani 1 1 d . . .
C46 C 0.7206(5) 0.6992(5) 0.2426(3) 0.0356(16) Uani 1 1 d . . .
H46 H 0.6678 0.7268 0.2246 0.043 Uiso 1 1 calc R U .
C47 C 0.6446(5) 0.7049(5) 0.3424(3) 0.0387(17) Uani 1 1 d . . .
H47A H 0.6019 0.6562 0.3509 0.046 Uiso 1 1 calc R U .
H47B H 0.6008 0.7395 0.3192 0.046 Uiso 1 1 calc R U .
C48 C 0.6995(6) 0.7543(5) 0.4085(4) 0.0428(18) Uani 1 1 d . . .
H48A H 0.7386 0.8049 0.3999 0.051 Uiso 1 1 calc R U .
H48B H 0.6494 0.7708 0.4372 0.051 Uiso 1 1 calc R U .
C49 C 1.0142(5) 0.4716(4) 0.3015(3) 0.0298(14) Uani 1 1 d . . .
H49 H 0.9725 0.4274 0.2737 0.036 Uiso 1 1 calc R U .
C50 C 1.1528(5) 0.5485(4) 0.3599(3) 0.0322(15) Uani 1 1 d . . .
H50 H 1.2203 0.5672 0.3793 0.039 Uiso 1 1 calc R U .
C51 C 1.0681(5) 0.5888(4) 0.3671(3) 0.0256(13) Uani 1 1 d . . .
C52 C 1.0531(5) 0.6698(4) 0.4033(3) 0.0277(14) Uani 1 1 d . . .
H52 H 1.1080 0.7052 0.4291 0.033 Uiso 1 1 calc R U .
C53 C 0.9428(5) 0.7689(4) 0.4356(3) 0.0358(16) Uani 1 1 d . . .
H53A H 0.9180 0.8052 0.4045 0.043 Uiso 1 1 calc R U .
H53B H 1.0060 0.7973 0.4624 0.043 Uiso 1 1 calc R U .
C54 C 0.8627(6) 0.7511(5) 0.4816(3) 0.0388(17) Uani 1 1 d . . .
H54A H 0.8903 0.7192 0.5154 0.047 Uiso 1 1 calc R U .
H54B H 0.8468 0.8037 0.5045 0.047 Uiso 1 1 calc R U .
N1 N 0.5290(4) -0.1242(4) 0.1951(3) 0.0354(13) Uani 1 1 d . . .
N2 N 0.6788(5) -0.1283(4) 0.1582(3) 0.0447(16) Uani 1 1 d . . .
H2 H 0.7440 -0.1218 0.1574 0.054 Uiso 1 1 calc R U .
N3 N 0.3414(5) -0.1629(4) 0.1391(3) 0.0400(14) Uani 1 1 d . . .
N4 N 0.4048(4) 0.0063(4) 0.1911(3) 0.0338(13) Uani 1 1 d . . .
N5 N 0.4216(5) 0.1224(4) 0.1451(3) 0.0464(16) Uani 1 1 d . . .
H5 H 0.4471 0.1611 0.1248 0.056 Uiso 1 1 calc R U .
N6 N 0.2664(4) -0.0627(4) 0.2520(3) 0.0353(13) Uani 1 1 d . . .
N7 N 0.4737(4) -0.0438(3) 0.3187(3) 0.0284(12) Uani 1 1 d . . .
N8 N 0.5625(4) 0.0236(4) 0.4122(3) 0.0334(13) Uani 1 1 d . . .
H8 H 0.5970 0.0639 0.4409 0.040 Uiso 1 1 calc R U .
N9 N 0.3952(4) -0.1971(3) 0.2787(3) 0.0335(13) Uani 1 1 d . . .
N10 N 0.1801(5) -0.2419(4) 0.2121(3) 0.0443(15) Uani 1 1 d . . .
N11 N 0.7527(4) 0.4885(3) 0.2636(3) 0.0312(12) Uani 1 1 d . . .
N12 N 0.6668(5) 0.3803(4) 0.1954(3) 0.0519(18) Uani 1 1 d . . .
H12 H 0.6451 0.3462 0.1587 0.062 Uiso 1 1 calc R U .
N13 N 0.7563(4) 0.5316(3) 0.3976(3) 0.0281(12) Uani 1 1 d . . .
N14 N 0.8819(4) 0.6436(3) 0.2379(3) 0.0296(12) Uani 1 1 d . . .
N15 N 0.9128(5) 0.6590(4) 0.1356(3) 0.0375(14) Uani 1 1 d . . .
H15 H 0.9438 0.6577 0.1008 0.045 Uiso 1 1 calc R U .
N16 N 0.7218(4) 0.6782(4) 0.3006(3) 0.0335(13) Uani 1 1 d . . .
N17 N 0.9814(4) 0.5397(3) 0.3304(3) 0.0269(12) Uani 1 1 d . . .
N18 N 1.1171(4) 0.4750(4) 0.3182(3) 0.0341(13) Uani 1 1 d . . .
H18 H 1.1540 0.4371 0.3047 0.041 Uiso 1 1 calc R U .
N19 N 0.9625(4) 0.6903(3) 0.3984(3) 0.0272(12) Uani 1 1 d . . .
N20 N 0.7685(4) 0.7037(3) 0.4423(3) 0.0333(13) Uani 1 1 d . . .
O1 O 0.9330(3) 0.1704(3) 0.2655(2) 0.0269(9) Uani 1 1 d . . .
O2 O 1.0363(3) 0.2968(3) 0.3451(2) 0.0239(9) Uani 1 1 d . . .
O3 O 0.7561(3) 0.3327(3) 0.4615(2) 0.0270(9) Uani 1 1 d . . .
O4 O 0.6480(3) 0.2033(3) 0.3796(2) 0.0298(10) Uani 1 1 d . . .
O5 O 1.0900(3) 0.1694(3) 0.1771(2) 0.0263(9) Uani 1 1 d . . .
O6 O 1.0125(3) 0.3070(3) 0.2069(2) 0.0272(9) Uani 1 1 d . . .
O7 O 1.0025(4) 0.3620(3) -0.0147(2) 0.0371(11) Uani 1 1 d . . .
O8 O 1.0519(4) 0.2079(3) -0.0504(2) 0.0425(12) Uani 1 1 d . . .
O9 O 0.4680(3) 0.1877(3) 0.4578(2) 0.0258(9) Uani 1 1 d . . .
O10 O 0.5222(3) 0.3295(3) 0.4142(2) 0.0303(10) Uani 1 1 d . . .
O11 O 0.2030(3) 0.3004(3) 0.2776(2) 0.0252(9) Uani 1 1 d . . .
O12 O 0.1499(3) 0.1598(3) 0.3189(2) 0.0239(9) Uani 1 1 d . . .
Cl1 Cl 0.96750(11) 0.41287(9) 0.45444(7) 0.0268(3) Uani 1 1 d . . .
Cl2 Cl 0.71201(13) 0.10086(11) 0.25990(9) 0.0399(4) Uani 1 1 d . . .
Cl3 Cl 0.96390(16) 0.43804(12) 0.12118(9) 0.0438(5) Uani 1 1 d . . .
Cl4 Cl 1.11874(15) 0.08501(11) 0.03938(9) 0.0412(4) Uani 1 1 d . . .
Cl5 Cl 0.39594(13) 0.42070(10) 0.32089(9) 0.0368(4) Uani 1 1 d . . .
Cl6 Cl 0.27338(12) 0.07022(10) 0.41708(8) 0.0294(3) Uani 1 1 d . . .
Cl7 Cl 0.71056(12) 0.15978(10) 0.53089(8) 0.0322(4) Uani 1 1 d . . .
Cl8 Cl 0.58441(13) 0.36531(11) 0.57730(8) 0.0349(4) Uani 1 1 d . . .
Cr1 Cr 1.06957(7) 0.23038(6) 0.26383(5) 0.0232(2) Uani 1 1 d . . .
Mn1 Mn 0.61845(7) 0.26703(6) 0.48668(5) 0.0273(2) Uani 1 1 d . . .
Fe1 Fe 0.39879(7) -0.09967(6) 0.22942(5) 0.0298(2) Uani 1 1 d . . .
Fe2 Fe 0.84162(7) 0.60151(6) 0.33205(4) 0.0262(2) Uani 1 1 d . . .
Cl9 Cl 0.5415(2) -0.74738(16) 0.07307(12) 0.0819(9) Uani 1 1 d . . .
C101 C 0.9718(9) 0.0152(9) 0.3858(7) 0.106(4) Uani 1 1 d . . .
H10A H 1.0266 -0.0066 0.4122 0.127 Uiso 1 1 calc R U .
H10B H 1.0013 0.0639 0.3687 0.127 Uiso 1 1 calc R U .
Cl11 Cl 0.9111(3) -0.0659(2) 0.31470(15) 0.0980(10) Uani 1 1 d . . .
Cl12 Cl 0.8819(3) 0.0433(2) 0.43528(17) 0.1029(10) Uani 1 1 d . . .
C102 C 0.1938(8) -0.4707(7) 0.0253(5) 0.075(3) Uani 1 1 d . . .
H10C H 0.1260 -0.4524 0.0202 0.090 Uiso 1 1 calc R U .
H10D H 0.1890 -0.5253 -0.0021 0.090 Uiso 1 1 calc R U .
Cl13 Cl 0.2270(3) -0.4819(2) 0.1075(2) 0.1203(12) Uani 1 1 d . . .
Cl14 Cl 0.2775(3) -0.4004(2) -0.00597(18) 0.1063(11) Uani 1 1 d . . .
C103 C 0.693(2) 0.080(2) 0.0722(10) 0.146(16) Uani 0.5 1 d . . P
H10E H 0.7099 0.0463 0.1075 0.175 Uiso 0.5 1 calc R U P
H10F H 0.6318 0.1049 0.0818 0.175 Uiso 0.5 1 calc R U P
Cl15 Cl 0.6668(8) 0.0243(5) 0.0109(4) 0.136(3) Uani 0.5 1 d . . P
Cl16 Cl 0.8064(7) 0.1709(10) 0.0791(6) 0.253(9) Uani 0.5 1 d . . P
C104 C 0.5098(15) -0.462(2) 0.1108(15) 0.151(16) Uani 0.5 1 d . . P
H10G H 0.5219 -0.5189 0.0968 0.181 Uiso 0.5 1 calc R U P
H10H H 0.4393 -0.4587 0.0917 0.181 Uiso 0.5 1 calc R U P
Cl17 Cl 0.5031(3) -0.4587(3) 0.1916(3) 0.0635(12) Uani 0.5 1 d . . P
Cl18 Cl 0.5707(5) -0.4129(4) 0.0687(3) 0.103(2) Uani 0.5 1 d . . P
C301 C 0.3371(15) -0.6549(10) 0.1466(7) 0.053(4) Uani 0.5 1 d . . P
H30C H 0.3204 -0.7037 0.1671 0.079 Uiso 0.5 1 calc R U P
H30D H 0.3035 -0.6096 0.1657 0.079 Uiso 0.5 1 calc R U P
H30E H 0.4101 -0.6392 0.1547 0.079 Uiso 0.5 1 calc R U P
C302 C 0.3011(12) -0.6746(10) 0.0713(9) 0.045(4) Uani 0.5 1 d . . P
N301 N 0.2779(9) -0.6907(9) 0.0195(6) 0.048(4) Uani 0.5 1 d . . P
C201 C 0.9328(8) -0.0124(5) 0.1506(5) 0.068(3) Uani 1 1 d . . .
H20A H 0.9245 0.0185 0.1931 0.101 Uiso 1 1 calc R U .
H20B H 0.9042 0.0151 0.1147 0.101 Uiso 1 1 calc R U .
H20C H 1.0046 -0.0150 0.1486 0.101 Uiso 1 1 calc R U .
O201 O 0.8813(4) -0.0947(3) 0.1439(3) 0.0565(16) Uani 1 1 d . . .
H201 H 0.9095 -0.1268 0.1194 0.085 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C6 125.3(6) . .
O1 C1 C2 114.5(5) . .
C6 C1 C2 120.1(6) . .
O2 C2 C3 124.0(5) . .
O2 C2 C1 115.0(5) . .
C3 C2 C1 120.9(5) . .
C2 C3 C4 120.7(5) . .
C2 C3 Cl1 120.8(4) . .
C4 C3 Cl1 118.5(5) . .
O3 C4 C3 125.3(6) . .
O3 C4 C5 116.3(5) . .
C3 C4 C5 118.4(5) . .
O4 C5 C6 124.6(6) . .
O4 C5 C4 116.8(5) . .
C6 C5 C4 118.6(5) . .
C1 C6 C5 120.9(6) . .
C1 C6 Cl2 119.9(5) . .
C5 C6 Cl2 119.1(5) . .
O5 C7 C12 125.6(6) . .
O5 C7 C8 115.1(5) . .
C12 C7 C8 119.3(5) . .
O6 C8 C9 124.3(6) . .
O6 C8 C7 113.8(5) . .
C9 C8 C7 121.9(5) . .
C8 C9 C10 121.1(6) . .
C8 C9 Cl3 120.5(5) . .
C10 C9 Cl3 118.4(5) . .
O7 C10 C9 124.4(6) . .
O7 C10 C11 118.5(6) . .
C9 C10 C11 117.1(6) . .
O8 C11 C12 124.9(6) . .
O8 C11 C10 115.7(6) . .
C12 C11 C10 119.4(5) . .
C7 C12 C11 121.0(6) . .
C7 C12 Cl4 120.2(5) . .
C11 C12 Cl4 118.8(5) . .
O9 C13 C18 125.5(5) . .
O9 C13 C14 115.6(5) . .
C18 C13 C14 118.8(5) . .
O10 C14 C15 124.2(6) . .
O10 C14 C13 116.4(6) . .
C15 C14 C13 119.3(5) . .
C16 C15 C14 120.0(5) . .
C16 C15 Cl5 120.2(5) . .
C14 C15 Cl5 119.8(5) . .
O11 C16 C15 124.7(5) . .
O11 C16 C17 114.8(5) . .
C15 C16 C17 120.5(5) . .
O12 C17 C18 124.6(5) . .
O12 C17 C16 114.6(5) . .
C18 C17 C16 120.8(5) . .
C17 C18 C13 120.5(5) . .
C17 C18 Cl6 121.1(5) . .
C13 C18 Cl6 118.3(5) . .
N1 C19 N2 110.0(7) . .
N2 C20 C21 107.7(7) . .
C20 C21 N1 108.0(7) . .
C20 C21 C22 136.8(7) . .
N1 C21 C22 115.0(6) . .
N3 C22 C21 115.1(7) . .
N3 C23 C24 112.5(6) . .
N10 C24 C23 116.4(6) . .
N4 C25 N5 111.2(7) . .
N5 C26 C27 107.8(7) . .
C26 C27 N4 107.7(6) . .
C26 C27 C28 137.8(7) . .
N4 C27 C28 114.5(6) . .
N6 C28 C27 116.8(7) . .
N6 C29 C30 111.7(6) . .
N10 C30 C29 115.3(6) . .
N7 C31 N8 110.1(6) . .
N8 C32 C33 106.0(6) . .
C32 C33 N7 109.4(6) . .
C32 C33 C34 135.7(6) . .
N7 C33 C34 114.9(6) . .
N9 C34 C33 115.0(6) . .
N9 C35 C36 110.6(6) . .
N10 C36 C35 115.0(6) . .
N11 C37 N12 111.2(7) . .
N12 C38 C39 105.4(7) . .
C38 C39 N11 109.5(6) . .
C38 C39 C40 132.4(7) . .
N11 C39 C40 118.1(6) . .
N13 C40 C39 119.0(6) . .
N13 C41 C42 108.6(5) . .
N20 C42 C41 111.4(5) . .
N14 C43 N15 111.1(6) . .
N15 C44 C45 106.0(6) . .
C44 C45 N14 109.6(6) . .
C44 C45 C46 133.5(7) . .
N14 C45 C46 116.9(6) . .
N16 C46 C45 118.5(6) . .
N16 C47 C48 108.8(6) . .
N20 C48 C47 110.2(6) . .
N17 C49 N18 110.4(6) . .
C51 C50 N18 105.3(6) . .
C50 C51 N17 109.6(6) . .
C50 C51 C52 133.4(6) . .
N17 C51 C52 117.0(5) . .
N19 C52 C51 117.8(6) . .
N19 C53 C54 109.6(5) . .
N20 C54 C53 110.5(5) . .
C19 N1 C21 106.6(6) . .
C19 N1 Fe1 139.9(5) . .
C21 N1 Fe1 112.5(5) . .
C20 N2 C19 107.8(6) . .
C22 N3 C23 117.9(7) . .
C22 N3 Fe1 116.8(5) . .
C23 N3 Fe1 125.1(5) . .
C25 N4 C27 106.0(6) . .
C25 N4 Fe1 141.4(5) . .
C27 N4 Fe1 112.6(4) . .
C25 N5 C26 107.3(6) . .
C28 N6 C29 118.2(6) . .
C28 N6 Fe1 115.1(5) . .
C29 N6 Fe1 126.6(5) . .
C31 N7 C33 105.7(6) . .
C31 N7 Fe1 141.0(5) . .
C33 N7 Fe1 113.3(4) . .
C31 N8 C32 108.8(6) . .
C34 N9 C35 117.0(6) . .
C34 N9 Fe1 116.2(5) . .
C35 N9 Fe1 126.8(5) . .
C36 N10 C24 120.6(7) . .
C36 N10 C30 118.8(7) . .
C24 N10 C30 120.5(7) . .
C37 N11 C39 105.3(6) . .
C37 N11 Fe2 143.8(5) . .
C39 N11 Fe2 110.9(4) . .
C37 N12 C38 108.7(6) . .
C40 N13 C41 119.0(5) . .
C40 N13 Fe2 117.2(5) . .
C41 N13 Fe2 123.5(4) . .
C43 N14 C45 105.2(5) . .
C43 N14 Fe2 141.2(5) . .
C45 N14 Fe2 111.7(4) . .
C43 N15 C44 108.1(5) . .
C46 N16 C47 119.5(6) . .
C46 N16 Fe2 116.6(5) . .
C47 N16 Fe2 123.9(4) . .
C49 N17 C51 105.9(5) . .
C49 N17 Fe2 140.8(4) . .
C51 N17 Fe2 113.1(4) . .
C49 N18 C50 108.7(6) . .
C52 N19 C53 119.9(6) . .
C52 N19 Fe2 116.7(4) . .
C53 N19 Fe2 123.4(4) . .
C48 N20 C42 113.5(6) . .
C48 N20 C54 114.8(6) . .
C42 N20 C54 113.6(5) . .
C1 O1 Cr1 113.8(4) . .
C2 O2 Cr1 113.9(4) . .
C4 O3 Mn1 119.6(4) . .
C5 O4 Mn1 112.1(4) . .
C7 O5 Cr1 113.5(4) . .
C8 O6 Cr1 114.3(4) . .
C13 O9 Mn1 118.1(4) . .
C14 O10 Mn1 117.1(4) . .
C16 O11 Cr1 114.6(4) . 1_455
C17 O12 Cr1 113.2(4) . 1_455
O6 Cr1 O5 82.57(17) . .
O6 Cr1 O11 89.46(17) . 1_655
O5 Cr1 O11 94.37(17) . 1_655
O6 Cr1 O2 91.53(17) . .
O5 Cr1 O2 173.47(18) . .
O11 Cr1 O2 88.34(17) 1_655 .
O6 Cr1 O1 92.25(18) . .
O5 Cr1 O1 95.62(17) . .
O11 Cr1 O1 169.99(18) 1_655 .
O2 Cr1 O1 81.77(17) . .
O6 Cr1 O12 170.76(17) . 1_655
O5 Cr1 O12 94.77(17) . 1_655
O11 Cr1 O12 81.90(16) 1_655 1_655
O2 Cr1 O12 91.49(17) . 1_655
O1 Cr1 O12 96.82(17) . 1_655
O3 Mn1 O9 151.65(16) . .
O3 Mn1 O10 89.96(16) . .
O9 Mn1 O10 72.62(15) . .
O3 Mn1 O4 71.34(15) . .
O9 Mn1 O4 82.61(15) . .
O10 Mn1 O4 76.00(16) . .
O3 Mn1 Cl8 100.29(12) . .
O9 Mn1 Cl8 101.78(12) . .
O10 Mn1 Cl8 89.74(13) . .
O4 Mn1 Cl8 163.21(13) . .
O3 Mn1 Cl7 93.02(12) . .
O9 Mn1 Cl7 96.06(12) . .
O10 Mn1 Cl7 159.42(13) . .
O4 Mn1 Cl7 85.68(12) . .
Cl8 Mn1 Cl7 109.70(7) . .
N4 Fe1 N9 173.0(2) . .
N4 Fe1 N3 89.9(2) . .
N9 Fe1 N3 96.8(2) . .
N4 Fe1 N1 90.1(2) . .
N9 Fe1 N1 92.7(2) . .
N3 Fe1 N1 80.3(2) . .
N4 Fe1 N6 81.0(2) . .
N9 Fe1 N6 96.5(2) . .
N3 Fe1 N6 96.0(2) . .
N1 Fe1 N6 170.4(2) . .
N4 Fe1 N7 92.9(2) . .
N9 Fe1 N7 80.6(2) . .
N3 Fe1 N7 172.1(2) . .
N1 Fe1 N7 92.3(2) . .
N6 Fe1 N7 91.7(2) . .
N17 Fe2 N16 158.76(19) . .
N17 Fe2 N13 102.41(19) . .
N16 Fe2 N13 97.8(2) . .
N17 Fe2 N19 75.2(2) . .
N16 Fe2 N19 105.1(2) . .
N13 Fe2 N19 107.03(19) . .
N17 Fe2 N14 84.25(19) . .
N16 Fe2 N14 74.5(2) . .
N13 Fe2 N14 158.5(2) . .
N19 Fe2 N14 94.38(19) . .
N17 Fe2 N11 89.3(2) . .
N16 Fe2 N11 89.8(2) . .
N13 Fe2 N11 74.6(2) . .
N19 Fe2 N11 164.4(2) . .
N14 Fe2 N11 85.24(19) . .
Cl12 C101 Cl11 109.7(7) . .
Cl13 C102 Cl14 115.5(6) . .
Cl15 C103 Cl16 118.0(14) . .
Cl18 C104 Cl17 136(2) . .
N301 C302 C301 177.3(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.288(7) .
C1 C6 1.359(8) .
C1 C2 1.497(8) .
C2 O2 1.278(7) .
C2 C3 1.374(8) .
C3 C4 1.404(8) .
C3 Cl1 1.723(6) .
C4 O3 1.243(7) .
C4 C5 1.537(8) .
C5 O4 1.245(7) .
C5 C6 1.422(9) .
C6 Cl2 1.733(7) .
C7 O5 1.285(7) .
C7 C12 1.375(8) .
C7 C8 1.512(9) .
C8 O6 1.287(7) .
C8 C9 1.357(9) .
C9 C10 1.432(8) .
C9 Cl3 1.724(7) .
C10 O7 1.226(8) .
C10 C11 1.554(10) .
C11 O8 1.228(7) .
C11 C12 1.419(9) .
C12 Cl4 1.727(7) .
C13 O9 1.235(7) .
C13 C18 1.406(8) .
C13 C14 1.553(8) .
C14 O10 1.234(7) .
C14 C15 1.413(9) .
C15 C16 1.379(8) .
C15 Cl5 1.719(6) .
C16 O11 1.275(7) .
C16 C17 1.521(8) .
C17 O12 1.288(7) .
C17 C18 1.373(8) .
C18 Cl6 1.731(6) .
C19 N1 1.337(9) .
C19 N2 1.359(9) .
C20 N2 1.354(10) .
C20 C21 1.368(10) .
C21 N1 1.389(9) .
C21 C22 1.434(10) .
C22 N3 1.287(10) .
C23 N3 1.473(9) .
C23 C24 1.516(11) .
C24 N10 1.438(9) .
C25 N4 1.338(9) .
C25 N5 1.344(9) .
C26 N5 1.366(10) .
C26 C27 1.370(10) .
C27 N4 1.397(9) .
C27 C28 1.415(10) .
C28 N6 1.288(9) .
C29 N6 1.470(9) .
C29 C30 1.533(10) .
C30 N10 1.441(10) .
C31 N7 1.321(8) .
C31 N8 1.342(8) .
C32 N8 1.345(8) .
C32 C33 1.354(9) .
C33 N7 1.377(8) .
C33 C34 1.436(9) .
C34 N9 1.315(8) .
C35 N9 1.477(9) .
C35 C36 1.529(10) .
C36 N10 1.407(10) .
C37 N11 1.306(9) .
C37 N12 1.351(9) .
C38 N12 1.355(10) .
C38 C39 1.366(10) .
C39 N11 1.399(8) .
C39 C40 1.424(10) .
C40 N13 1.270(8) .
C41 N13 1.470(8) .
C41 C42 1.518(10) .
C42 N20 1.459(8) .
C43 N14 1.322(8) .
C43 N15 1.350(8) .
C44 N15 1.357(9) .
C44 C45 1.364(9) .
C45 N14 1.386(9) .
C45 C46 1.437(9) .
C46 N16 1.265(8) .
C47 N16 1.469(8) .
C47 C48 1.517(10) .
C48 N20 1.457(9) .
C49 N17 1.318(8) .
C49 N18 1.352(8) .
C50 C51 1.365(9) .
C50 N18 1.366(9) .
C51 N17 1.390(8) .
C51 C52 1.459(9) .
C52 N19 1.271(8) .
C53 N19 1.455(8) .
C53 C54 1.527(9) .
C54 N20 1.468(9) .
N1 Fe1 1.994(6) .
N3 Fe1 1.987(6) .
N4 Fe1 1.977(6) .
N6 Fe1 1.995(6) .
N7 Fe1 1.995(5) .
N9 Fe1 1.979(6) .
N11 Fe2 2.260(5) .
N13 Fe2 2.202(5) .
N14 Fe2 2.219(5) .
N16 Fe2 2.195(5) .
N17 Fe2 2.192(5) .
N19 Fe2 2.209(5) .
O1 Cr1 1.966(4) .
O2 Cr1 1.965(4) .
O3 Mn1 2.164(4) .
O4 Mn1 2.370(4) .
O5 Cr1 1.960(4) .
O6 Cr1 1.950(4) .
O9 Mn1 2.218(4) .
O10 Mn1 2.235(4) .
O11 Cr1 1.962(4) 1_455
O12 Cr1 1.993(4) 1_455
Cl7 Mn1 2.4258(19) .
Cl8 Mn1 2.3823(19) .
Cr1 O11 1.962(4) 1_655
Cr1 O12 1.993(4) 1_655
C101 Cl12 1.708(12) .
C101 Cl11 1.848(15) .
C102 Cl13 1.706(10) .
C102 Cl14 1.744(10) .
C103 Cl15 1.41(3) .
C103 Cl16 1.97(4) .
C104 Cl18 1.49(2) .
C104 Cl17 1.65(3) .
C301 C302 1.52(2) .
C302 N301 1.045(18) .
C201 O201 1.414(10) .
