#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341405.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_4341405
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            'C58 H55.5 Cl13 Cr Fe2 Mn N20.5 O13'
_chemical_formula_weight         1927.22
_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                98.056(3)
_cell_angle_beta                 98.056(3)
_cell_angle_gamma                95.922(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2687(6)
_cell_length_b                   16.5753(4)
_cell_length_c                   20.3252(7)
_cell_measurement_reflns_used    6037
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      20.1540
_cell_measurement_theta_min      3.0610
_cell_volume                     4347.9(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      220(10)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_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  0.1373
_diffrn_reflns_av_unetI/netI     0.1913
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69165
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_min         2.849
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       prism
_exptl_crystal_F_000             1946
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.134
_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     817
_refine_ls_number_reflns         17358
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2368
_refine_ls_R_factor_gt           0.1101
_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)+(0.1690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2711
_refine_ls_wR_factor_ref         0.3631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7112
_reflns_number_total             17358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5016803_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '220.00(10' was changed to
'220(10)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_formula_sum        'C58 H55.50 Cl13 Cr Fe2 Mn N20.50 O13'
_cod_database_code               4341405
#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   0.939
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7376(7) 0.2009(5) 0.8411(4) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.7684(7) 0.2807(5) 0.8184(4) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.8601(8) 0.3241(5) 0.8428(5) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.9327(8) 0.2946(5) 0.8859(5) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.9009(8) 0.2114(5) 0.9111(4) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.8046(7) 0.1705(5) 0.8850(4) 0.038(2) Uani 1 1 d . . . . .
C7 C 1.2383(7) 0.2247(5) 0.8658(4) 0.037(2) Uani 1 1 d . . . . .
C8 C 1.2991(7) 0.3012(5) 0.9133(5) 0.040(2) Uani 1 1 d . . . . .
C9 C 1.3975(7) 0.3267(5) 0.9026(4) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.4404(8) 0.2835(5) 0.8518(4) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.3809(8) 0.2103(5) 0.8061(4) 0.045(2) Uani 1 1 d . . . . .
C12 C 1.2819(7) 0.1851(6) 0.8123(4) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.5184(8) 0.2904(6) 0.6410(5) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.4968(8) 0.3372(6) 0.5918(5) 0.052(3) Uani 1 1 d . . . . .
C15 C 0.5131(8) 0.3131(6) 0.5269(5) 0.052(3) Uani 1 1 d . . . . .
C16 C 0.5486(8) 0.2299(6) 0.5080(5) 0.049(3) Uani 1 1 d . . . . .
C17 C 0.5742(8) 0.1832(6) 0.5592(5) 0.052(3) Uani 1 1 d . . . . .
C18 C 0.5630(7) 0.2107(6) 0.6244(5) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.5116(8) 0.4737(6) 0.7983(5) 0.049(2) Uiso 1 1 d . . . . .
H19 H 0.4702 0.4310 0.7692 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6503(9) 0.5489(6) 0.8596(5) 0.059(3) Uiso 1 1 d . . . . .
H20 H 0.7171 0.5676 0.8807 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5647(7) 0.5869(6) 0.8649(4) 0.044(2) Uiso 1 1 d . . . . .
C22 C 0.5509(8) 0.6640(6) 0.9029(5) 0.047(2) Uiso 1 1 d . . . . .
H22 H 0.6059 0.6974 0.9302 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4392(9) 0.7631(7) 0.9369(5) 0.064(3) Uiso 1 1 d . . . . .
H23A H 0.4112 0.7977 0.9060 0.076 Uiso 1 1 calc R U . . .
H23B H 0.5022 0.7927 0.9631 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3624(8) 0.7436(7) 0.9837(5) 0.063(3) Uiso 1 1 d . . . . .
H24A H 0.3911 0.7108 1.0159 0.076 Uiso 1 1 calc R U . . .
H24B H 0.3468 0.7941 1.0083 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4335(8) 0.6302(6) 0.6888(5) 0.050(3) Uiso 1 1 d . . . . .
H25 H 0.4921 0.6040 0.6940 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3150(10) 0.6918(7) 0.6438(6) 0.073(3) Uiso 1 1 d . . . . .
H26 H 0.2744 0.7161 0.6130 0.088 Uiso 1 1 calc R U . . .
C27 C 0.2967(9) 0.6804(6) 0.7065(5) 0.058(3) Uiso 1 1 d . . . . .
C28 C 0.2192(10) 0.7008(7) 0.7459(6) 0.072(3) Uiso 1 1 d . . . . .
H28 H 0.1687 0.7312 0.7299 0.086 Uiso 1 1 calc R U . . .
C29 C 0.1439(9) 0.7023(7) 0.8449(5) 0.066(3) Uiso 1 1 d . . . . .
H29A H 0.1006 0.6540 0.8512 0.079 Uiso 1 1 calc R U . . .
H29B H 0.1006 0.7377 0.8233 0.079 Uiso 1 1 calc R U . . .
C30 C 0.1977(10) 0.7465(7) 0.9116(6) 0.075(3) Uiso 1 1 d . . . . .
H30A H 0.2337 0.7983 0.9057 0.090 Uiso 1 1 calc R U . . .
H30B H 0.1475 0.7584 0.9408 0.090 Uiso 1 1 calc R U . . .
C31 C 0.2256(9) 0.4479(7) 0.6986(6) 0.072(3) Uiso 1 1 d . . . . .
H31 H 0.2530 0.4658 0.6627 0.086 Uiso 1 1 calc R U . . .
C32 C 0.1348(10) 0.3717(8) 0.7550(7) 0.078(4) Uiso 1 1 d . . . . .
H32 H 0.0909 0.3297 0.7655 0.094 Uiso 1 1 calc R U . . .
C33 C 0.1902(9) 0.4410(7) 0.8000(5) 0.059(3) Uiso 1 1 d . . . . .
C34 C 0.1959(8) 0.4662(6) 0.8680(5) 0.055(3) Uiso 1 1 d . . . . .
H34 H 0.1558 0.4369 0.8928 0.066 Uiso 1 1 calc R U . . .
C35 C 0.2585(9) 0.5567(6) 0.9681(5) 0.058(3) Uiso 1 1 d . . . . .
H35A H 0.3284 0.5623 0.9914 0.070 Uiso 1 1 calc R U . . .
H35B H 0.2171 0.5167 0.9869 0.070 Uiso 1 1 calc R U . . .
C36 C 0.2162(9) 0.6404(6) 0.9776(6) 0.063(3) Uiso 1 1 d . . . . .
H36A H 0.1435 0.6329 0.9600 0.076 Uiso 1 1 calc R U . . .
H36B H 0.2249 0.6622 1.0251 0.076 Uiso 1 1 calc R U . . .
C37 C 0.1301(9) 0.8961(6) 0.7047(6) 0.059(3) Uiso 1 1 d . . . . .
H37 H 0.1648 0.9213 0.7467 0.071 Uiso 1 1 calc R U . . .
C38 C 0.0993(11) 0.8411(8) 0.5995(7) 0.092(4) Uiso 1 1 d . . . . .
H38 H 0.1068 0.8208 0.5556 0.111 Uiso 1 1 calc R U . . .
C39 C 0.0111(9) 0.8395(7) 0.6244(6) 0.062(3) Uiso 1 1 d . . . . .
C40 C -0.0976(11) 0.8131(8) 0.5940(7) 0.082(4) Uiso 1 1 d . . . . .
H40 H -0.1155 0.7877 0.5495 0.099 Uiso 1 1 calc R U . . .
C41 C -0.2721(10) 0.7990(8) 0.6046(7) 0.088(4) Uiso 1 1 d . . . . .
H41A H -0.2793 0.7731 0.5580 0.106 Uiso 1 1 calc R U . . .
H41B H -0.3093 0.8465 0.6058 0.106 Uiso 1 1 calc R U . . .
C42 C -0.3180(9) 0.7402(7) 0.6444(5) 0.068(3) Uiso 1 1 d . . . . .
H42A H -0.3901 0.7247 0.6265 0.082 Uiso 1 1 calc R U . . .
H42B H -0.2843 0.6909 0.6406 0.082 Uiso 1 1 calc R U . . .
C43 C -0.0406(9) 1.0556(7) 0.6583(6) 0.066(3) Uiso 1 1 d . . . . .
H43 H 0.0200 1.0410 0.6447 0.079 Uiso 1 1 calc R U . . .
C44 C -0.1711(11) 1.1234(8) 0.6735(6) 0.079(4) Uiso 1 1 d . . . . .
H44 H -0.2154 1.1633 0.6723 0.095 Uiso 1 1 calc R U . . .
C45 C -0.1859(9) 1.0524(7) 0.7008(6) 0.065(3) Uiso 1 1 d . . . . .
C46 C -0.2596(10) 1.0158(8) 0.7312(6) 0.070(3) Uiso 1 1 d . . . . .
H46 H -0.3168 1.0415 0.7392 0.084 Uiso 1 1 calc R U . . .
C47 C -0.3296(11) 0.9082(8) 0.7773(7) 0.088(4) Uiso 1 1 d . . . . .
H47A H -0.3804 0.9455 0.7838 0.106 Uiso 1 1 calc R U . . .
H47B H -0.3020 0.8956 0.8209 0.106 Uiso 1 1 calc R U . . .
C48 C -0.3807(11) 0.8288(8) 0.7311(7) 0.092(4) Uiso 1 1 d . . . . .
H48A H -0.4297 0.8002 0.7538 0.110 Uiso 1 1 calc R U . . .
H48B H -0.4179 0.8426 0.6905 0.110 Uiso 1 1 calc R U . . .
C49 C 0.0270(8) 1.0290(6) 0.8565(5) 0.053(3) Uiso 1 1 d . . . . .
H49 H 0.0311 1.0765 0.8370 0.064 Uiso 1 1 calc R U . . .
C50 C 0.0476(8) 0.9444(7) 0.9292(5) 0.060(3) Uiso 1 1 d . . . . .
H50 H 0.0664 0.9222 0.9680 0.072 Uiso 1 1 calc R U . . .
C51 C -0.0083(8) 0.9057(6) 0.8703(5) 0.048(2) Uiso 1 1 d . . . . .
C52 C -0.0585(7) 0.8200(6) 0.8505(5) 0.047(2) Uiso 1 1 d . . . . .
H52 H -0.0553 0.7820 0.8801 0.057 Uiso 1 1 calc R U . . .
C53 C -0.1618(9) 0.7166(7) 0.7694(6) 0.069(3) Uiso 1 1 d . . . . .
H53A H -0.1426 0.6825 0.8031 0.082 Uiso 1 1 calc R U . . .
H53B H -0.1435 0.6923 0.7271 0.082 Uiso 1 1 calc R U . . .
C54 C -0.2763(9) 0.7216(7) 0.7614(6) 0.074(3) Uiso 1 1 d . . . . .
H54A H -0.3131 0.6670 0.7460 0.088 Uiso 1 1 calc R U . . .
H54B H -0.2945 0.7417 0.8048 0.088 Uiso 1 1 calc R U . . .
C100 C 0.688(2) 0.5230(18) 0.5386(14) 0.099(9) Uiso 0.5 1 d . . P . .
H10A H 0.6820 0.4677 0.5140 0.118 Uiso 0.5 1 calc R U P . .
H10B H 0.6224 0.5429 0.5295 0.118 Uiso 0.5 1 calc R U P . .
C200 C 0.4324(11) 0.9901(8) 0.6511(7) 0.100(5) Uiso 1 1 d . . . . .
H20A H 0.4832 0.9942 0.6905 0.150 Uiso 1 1 calc R U . . .
H20B H 0.3870 1.0308 0.6584 0.150 Uiso 1 1 calc R U . . .
H20C H 0.4656 0.9989 0.6133 0.150 Uiso 1 1 calc R U . . .
C300 C 0.827(2) 0.3478(18) 0.6392(15) 0.105(9) Uiso 0.5 1 d . . P . .
H30C H 0.7915 0.3079 0.6604 0.157 Uiso 0.5 1 calc R U P . .
H30D H 0.8158 0.4019 0.6579 0.157 Uiso 0.5 1 calc R U P . .
H30E H 0.8994 0.3433 0.6467 0.157 Uiso 0.5 1 calc R U P . .
C301 C 0.794(2) 0.3347(19) 0.5757(18) 0.099(9) Uiso 0.5 1 d . . P . .
N1 N 0.4794(6) 0.5387(5) 0.8281(4) 0.0452(19) Uani 1 1 d . . . . .
N2 N 0.6163(6) 0.4775(5) 0.8163(4) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.6538 0.4412 0.8027 0.069 Uiso 1 1 calc R U . . .
N3 N 0.4617(7) 0.6845(5) 0.8978(4) 0.052(2) Uani 1 1 d . . . . .
N4 N 0.3733(6) 0.6398(5) 0.7341(4) 0.049(2) Uani 1 1 d . . . . .
N5 N 0.4020(7) 0.6616(5) 0.6352(4) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.4322 0.6626 0.6005 0.071 Uiso 1 1 calc R U . . .
N6 N 0.2194(6) 0.6777(5) 0.8021(4) 0.057(2) Uani 1 1 d . . . . .
N7 N 0.2465(6) 0.4862(5) 0.7617(4) 0.056(2) Uani 1 1 d . . . . .
N8 N 0.1596(8) 0.3801(6) 0.6938(6) 0.100(4) Uani 1 1 d . . . . .
H8 H 0.1363 0.3466 0.6573 0.120 Uiso 1 1 calc R U . . .
N9 N 0.2557(6) 0.5291(5) 0.8964(4) 0.048(2) Uani 1 1 d . . . . .
N10 N 0.2699(7) 0.6986(5) 0.9428(4) 0.061(2) Uani 1 1 d . . . . .
N11 N 0.0291(7) 0.8735(5) 0.6906(4) 0.060(2) Uani 1 1 d . . . . .
N12 N 0.1757(8) 0.8775(6) 0.6495(5) 0.086(3) Uani 1 1 d . . . . .
H12 H 0.2399 0.8869 0.6468 0.104 Uiso 1 1 calc R U . . .
N13 N -0.1633(8) 0.8262(6) 0.6302(4) 0.073(3) Uani 1 1 d . . . . .
N14 N -0.0997(7) 1.0111(5) 0.6897(4) 0.058(2) Uani 1 1 d . . . . .
N15 N -0.0802(9) 1.1254(6) 0.6485(5) 0.083(3) Uani 1 1 d . . . . .
H15 H -0.0534 1.1641 0.6299 0.099 Uiso 1 1 calc R U . . .
N16 N -0.2490(7) 0.9469(6) 0.7483(5) 0.067(3) Uani 1 1 d . . . . .
N17 N -0.0234(6) 0.9560(5) 0.8260(4) 0.049(2) Uani 1 1 d . . . . .
N18 N 0.0702(6) 1.0238(5) 0.9187(4) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.1060 1.0631 0.9472 0.066 Uiso 1 1 calc R U . . .
N19 N -0.1063(6) 0.8017(5) 0.7906(4) 0.056(2) Uani 1 1 d . . . . .
N20 N -0.3072(8) 0.7758(6) 0.7136(5) 0.075(3) Uani 1 1 d . . . . .
N300 N 0.783(2) 0.3221(18) 0.5256(16) 0.133(10) Uiso 0.5 1 d . . P . .
O1 O 0.6460(5) 0.1674(4) 0.8175(3) 0.0434(16) Uani 1 1 d . . . . .
O2 O 0.6995(5) 0.3037(4) 0.7761(3) 0.0479(17) Uani 1 1 d . . . . .
O3 O 0.9680(5) 0.1899(4) 0.9522(3) 0.0453(16) Uani 1 1 d . . . . .
O4 O 1.0225(5) 0.3286(4) 0.9083(3) 0.0507(17) Uani 1 1 d . . . . .
O5 O 1.1502(5) 0.2029(4) 0.8780(3) 0.0504(17) Uani 1 1 d . . . . .
O6 O 1.2562(5) 0.3339(4) 0.9594(3) 0.0487(17) Uani 1 1 d . . . . .
O7 O 0.4315(5) 0.1752(4) 0.7624(3) 0.0462(16) Uani 1 1 d . . . . .
O8 O 0.5322(5) 0.3021(4) 0.8411(3) 0.0425(15) Uani 1 1 d . . . . .
O9 O 0.5882(5) 0.1733(4) 0.6757(3) 0.0460(16) Uani 1 1 d . . . . .
O10 O 0.5079(5) 0.3089(4) 0.7031(3) 0.0492(17) Uani 1 1 d . . . . .
O11 O 0.5551(7) 0.2061(4) 0.4475(4) 0.074(2) Uani 1 1 d . . . . .
O12 O 0.5018(6) 0.3551(4) 0.4818(3) 0.065(2) Uani 1 1 d . . . . .
O200 O 0.3755(7) 0.9109(5) 0.6382(4) 0.086(3) Uiso 1 1 d . . . . .
H200 H 0.3962 0.8842 0.6672 0.130 Uiso 1 1 calc R U . . .
Cl1 Cl 0.76880(19) 0.07844(14) 0.91290(12) 0.0513(7) Uani 1 1 d . . . . .
Cl2 Cl 0.8937(2) 0.42029(16) 0.81984(16) 0.0672(8) Uani 1 1 d . . . . .
Cl3 Cl 1.2123(2) 0.10105(16) 0.75941(13) 0.0632(8) Uani 1 1 d . . . . .
Cl4 Cl 1.46451(18) 0.41478(13) 0.95153(11) 0.0465(6) Uani 1 1 d . . . . .
Cl5 Cl 0.6182(3) 0.08777(17) 0.53917(13) 0.0707(9) Uani 1 1 d . . . . .
Cl6 Cl 0.4538(3) 0.43103(19) 0.61385(15) 0.0849(11) Uani 1 1 d . . . . .
Cl7 Cl 1.2135(2) 0.16597(15) 1.03063(12) 0.0545(7) Uani 1 1 d . . . . .
Cl8 Cl 1.0831(2) 0.36573(16) 1.07164(13) 0.0599(7) Uani 1 1 d . . . . .
Cl9 Cl 0.0352(4) 0.2505(3) 0.57502(19) 0.146(2) Uani 1 1 d . . . . .
Cl10 Cl 0.7143(9) 0.5176(6) 0.6261(7) 0.172(5) Uani 0.5 1 d . . P . .
Cl11 Cl 0.7799(8) 0.5857(7) 0.5060(5) 0.159(4) Uani 0.5 1 d . . P . .
C102 C 0.200(6) 0.102(4) 0.574(3) 0.08(3) Uiso 0.25 1 d D . P A 1
Cl14 Cl 0.1888(17) 0.0357(12) 0.5028(10) 0.123(6) Uiso 0.25 1 d D . P A 1
Cl15 Cl 0.2914(14) 0.1838(11) 0.5851(9) 0.117(5) Uiso 0.25 1 d D . P A 1
C115 C 0.213(4) 0.090(4) 0.572(3) 0.10(4) Uiso 0.25 1 d D . P B 2
Cl24 Cl 0.3240(15) 0.1204(12) 0.5465(9) 0.125(6) Uiso 0.25 1 d D . P B 2
Cl25 Cl 0.1392(18) 0.0134(13) 0.5223(10) 0.131(7) Uiso 0.25 1 d D . P B 2
C103 C 0.990(3) 0.607(2) 0.6347(15) 0.151(14) Uiso 0.5 1 d D . P . .
H10E H 0.9177 0.6044 0.6168 0.182 Uiso 0.5 1 calc R U P . .
H10F H 1.0132 0.6632 0.6553 0.182 Uiso 0.5 1 calc R U P . .
Cl16 Cl 0.9973(13) 0.5484(10) 0.6984(8) 0.230(6) Uiso 0.5 1 d D . P . .
Cl17 Cl 1.051(2) 0.5872(18) 0.5697(15) 0.400(15) Uiso 0.5 1 d D . P . .
Cr1 Cr 0.56588(12) 0.23497(9) 0.76090(7) 0.0429(4) Uani 1 1 d . . . . .
Mn1 Mn 1.11842(11) 0.26793(9) 0.98266(7) 0.0469(4) Uani 1 1 d . . . . .
Fe1 Fe -0.11160(12) 0.89615(9) 0.73005(7) 0.0537(4) Uani 1 1 d . . . . .
Fe2 Fe 0.33715(11) 0.59809(8) 0.83034(7) 0.0464(4) Uani 1 1 d . . . . .
C101 C 0.450(4) 1.009(3) 0.866(2) 0.072(13) Uiso 0.25 1 d . . P C 1
Cl12 Cl 0.3797(10) 1.0496(8) 0.9340(6) 0.072(3) Uiso 0.25 1 d . . P C 1
Cl13 Cl 0.4017(11) 0.9237(8) 0.8153(7) 0.061(4) Uiso 0.25 1 d . . P C 1
C105 C 0.367(4) 0.996(3) 0.904(3) 0.16(3) Uiso 0.25 1 d D . P D 2
Cl22 Cl 0.4727(17) 1.0631(14) 0.9051(11) 0.141(7) Uiso 0.25 1 d D . P D 2
Cl23 Cl 0.3692(18) 0.9308(14) 0.8309(11) 0.122(8) Uiso 0.25 1 d D . P D 2
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 125.0(8) . .
O1 C1 C2 115.2(8) . .
C6 C1 C2 119.7(8) . .
O2 C2 C3 124.3(8) . .
O2 C2 C1 114.9(8) . .
C3 C2 C1 120.8(8) . .
C2 C3 C4 121.7(9) . .
C2 C3 Cl2 121.0(7) . .
C4 C3 Cl2 117.3(8) . .
O4 C4 C3 126.2(9) . .
O4 C4 C5 115.9(8) . .
C3 C4 C5 117.9(9) . .
O3 C5 C6 127.8(8) . .
O3 C5 C4 114.9(8) . .
C6 C5 C4 117.3(8) . .
C1 C6 C5 122.3(8) . .
C1 C6 Cl1 120.1(7) . .
C5 C6 Cl1 117.5(7) . .
O5 C7 C12 124.1(8) . .
O5 C7 C8 115.5(8) . .
C12 C7 C8 120.3(8) . .
O6 C8 C9 124.9(8) . .
O6 C8 C7 117.4(8) . .
C9 C8 C7 117.7(9) . .
C8 C9 C10 120.5(8) . 1_655
C8 C9 Cl4 118.9(7) . .
C10 C9 Cl4 120.6(7) 1_655 .
O8 C10 C9 123.5(8) . 1_455
O8 C10 C11 115.2(9) . .
C9 C10 C11 121.2(9) 1_455 .
O7 C11 C12 125.0(8) . 1_455
O7 C11 C10 114.3(9) . .
C12 C11 C10 120.6(9) 1_455 .
C11 C12 C7 119.3(8) 1_655 .
C11 C12 Cl3 121.0(7) 1_655 .
C7 C12 Cl3 119.5(7) . .
O10 C13 C14 125.7(9) . .
O10 C13 C18 114.7(8) . .
C14 C13 C18 119.5(9) . .
C13 C14 C15 121.5(9) . .
C13 C14 Cl6 118.3(7) . .
C15 C14 Cl6 120.2(7) . .
O12 C15 C14 124.4(10) . .
O12 C15 C16 116.0(9) . .
C14 C15 C16 119.6(9) . .
O11 C16 C17 122.7(9) . .
O11 C16 C15 118.7(8) . .
C17 C16 C15 118.6(8) . .
C18 C17 C16 120.6(9) . .
C18 C17 Cl5 119.7(8) . .
C16 C17 Cl5 119.7(7) . .
O9 C18 C17 125.1(9) . .
O9 C18 C13 115.1(8) . .
C17 C18 C13 119.8(9) . .
N1 C19 N2 109.9(9) . .
C21 C20 N2 104.8(9) . .
C20 C21 N1 110.5(9) . .
C20 C21 C22 131.3(10) . .
N1 C21 C22 118.1(9) . .
N3 C22 C21 117.7(9) . .
N3 C23 C24 109.8(9) . .
N10 C24 C23 108.1(9) . .
N4 C25 N5 112.3(10) . .
N5 C26 C27 106.8(11) . .
C26 C27 N4 107.7(11) . .
C26 C27 C28 134.5(11) . .
N4 C27 C28 117.8(10) . .
N6 C28 C27 120.0(11) . .
N6 C29 C30 109.9(10) . .
N10 C30 C29 111.5(10) . .
N7 C31 N8 110.4(11) . .
N8 C32 C33 105.6(11) . .
C34 C33 N7 120.8(10) . .
C34 C33 C32 132.7(11) . .
N7 C33 C32 106.6(10) . .
N9 C34 C33 119.7(10) . .
N9 C35 C36 109.0(8) . .
N10 C36 C35 110.6(9) . .
N11 C37 N12 111.1(10) . .
C39 C38 N12 107.8(13) . .
C38 C39 N11 110.1(11) . .
C38 C39 C40 133.2(13) . .
N11 C39 C40 116.6(11) . .
N13 C40 C39 117.3(12) . .
N13 C41 C42 112.1(10) . .
N20 C42 C41 110.8(10) . .
N14 C43 N15 110.4(11) . .
N15 C44 C45 108.6(12) . .
C46 C45 C44 136.3(13) . .
C46 C45 N14 118.7(11) . .
C44 C45 N14 104.9(11) . .
N16 C46 C45 118.9(12) . .
N16 C47 C48 110.4(11) . .
N20 C48 C47 111.8(11) . .
N18 C49 N17 110.3(9) . .
C51 C50 N18 104.4(9) . .
N17 C51 C50 112.1(9) . .
N17 C51 C52 117.1(9) . .
C50 C51 C52 130.7(10) . .
N19 C52 C51 115.8(9) . .
N19 C53 C54 108.5(9) . .
N20 C54 C53 111.6(10) . .
Cl11 C100 Cl10 116.6(17) . .
N300 C301 C300 168(4) . .
C19 N1 C21 106.5(8) . .
C19 N1 Fe2 140.2(7) . .
C21 N1 Fe2 113.0(6) . .
C20 N2 C19 108.2(9) . .
C22 N3 C23 121.5(9) . .
C22 N3 Fe2 117.2(7) . .
C23 N3 Fe2 121.3(7) . .
C25 N4 C27 105.1(8) . .
C25 N4 Fe2 142.9(7) . .
C27 N4 Fe2 111.0(6) . .
C25 N5 C26 108.0(9) . .
C28 N6 C29 120.6(10) . .
C28 N6 Fe2 116.0(8) . .
C29 N6 Fe2 123.4(7) . .
C31 N7 C33 107.5(9) . .
C31 N7 Fe2 143.9(8) . .
C33 N7 Fe2 108.6(6) . .
C31 N8 C32 109.9(11) . .
C34 N9 C35 119.1(8) . .
C34 N9 Fe2 116.3(7) . .
C35 N9 Fe2 124.2(6) . .
C30 N10 C24 116.8(9) . .
C30 N10 C36 109.5(9) . .
C24 N10 C36 113.1(8) . .
C37 N11 C39 105.1(9) . .
C37 N11 Fe1 140.6(8) . .
C39 N11 Fe1 112.5(7) . .
C38 N12 C37 105.9(11) . .
C40 N13 C41 120.5(11) . .
C40 N13 Fe1 117.3(9) . .
C41 N13 Fe1 122.1(8) . .
C43 N14 C45 108.6(10) . .
C43 N14 Fe1 141.9(8) . .
C45 N14 Fe1 109.5(7) . .
C43 N15 C44 107.5(10) . .
C46 N16 C47 117.7(11) . .
C46 N16 Fe1 116.9(8) . .
C47 N16 Fe1 125.4(9) . .
C51 N17 C49 105.3(8) . .
C51 N17 Fe1 113.5(6) . .
C49 N17 Fe1 141.1(7) . .
C49 N18 C50 107.8(8) . .
C52 N19 C53 117.5(9) . .
C52 N19 Fe1 117.8(7) . .
C53 N19 Fe1 124.4(7) . .
C48 N20 C42 116.5(10) . .
C48 N20 C54 116.6(10) . .
C42 N20 C54 115.0(9) . .
C1 O1 Cr1 113.6(5) . .
C2 O2 Cr1 114.2(5) . .
C5 O3 Mn1 119.3(6) . .
C4 O4 Mn1 117.2(6) . .
C7 O5 Mn1 113.5(5) . .
C8 O6 Mn1 118.8(5) . .
C11 O7 Cr1 114.0(6) . .
C10 O8 Cr1 113.6(5) . .
C18 O9 Cr1 112.5(6) . .
C13 O10 Cr1 113.7(6) . .
Cl14 C102 Cl15 117(2) . .
Cl25 C115 Cl24 116(2) . .
Cl17 C103 Cl16 121(2) . .
O10 Cr1 O7 92.9(3) . .
O10 Cr1 O9 83.6(3) . .
O7 Cr1 O9 95.9(3) . .
O10 Cr1 O2 90.0(3) . .
O7 Cr1 O2 169.7(3) . .
O9 Cr1 O2 94.2(3) . .
O10 Cr1 O8 90.9(3) . .
O7 Cr1 O8 82.0(3) . .
O9 Cr1 O8 174.0(3) . .
O2 Cr1 O8 88.1(3) . .
O10 Cr1 O1 171.1(3) . .
O7 Cr1 O1 95.9(3) . .
O9 Cr1 O1 94.2(3) . .
O2 Cr1 O1 81.5(3) . .
O8 Cr1 O1 91.6(3) . .
O6 Mn1 O3 151.9(2) . .
O6 Mn1 O4 89.5(2) . .
O3 Mn1 O4 72.6(2) . .
O6 Mn1 O5 72.1(2) . .
O3 Mn1 O5 82.7(2) . .
O4 Mn1 O5 77.0(2) . .
O6 Mn1 Cl8 99.49(19) . .
O3 Mn1 Cl8 101.72(19) . .
O4 Mn1 Cl8 89.29(19) . .
O5 Mn1 Cl8 163.77(18) . .
O6 Mn1 Cl7 92.76(19) . .
O3 Mn1 Cl7 97.43(17) . .
O4 Mn1 Cl7 160.75(19) . .
O5 Mn1 Cl7 85.49(18) . .
Cl8 Mn1 Cl7 109.14(10) . .
N19 Fe1 N16 103.2(4) . .
N19 Fe1 N13 101.7(3) . .
N16 Fe1 N13 100.2(4) . .
N19 Fe1 N17 75.6(3) . .
N16 Fe1 N17 94.1(3) . .
N13 Fe1 N17 165.7(4) . .
N19 Fe1 N14 166.6(3) . .
N16 Fe1 N14 75.9(3) . .
N13 Fe1 N14 91.5(3) . .
N17 Fe1 N14 91.1(3) . .
N19 Fe1 N11 94.8(3) . .
N16 Fe1 N11 161.9(3) . .
N13 Fe1 N11 75.4(4) . .
N17 Fe1 N11 90.7(3) . .
N14 Fe1 N11 86.6(3) . .
N9 Fe2 N6 99.0(3) . .
N9 Fe2 N1 102.3(3) . .
N6 Fe2 N1 158.4(3) . .
N9 Fe2 N3 106.3(3) . .
N6 Fe2 N3 103.8(3) . .
N1 Fe2 N3 73.8(3) . .
N9 Fe2 N4 158.4(3) . .
N6 Fe2 N4 74.2(3) . .
N1 Fe2 N4 84.5(3) . .
N3 Fe2 N4 95.3(3) . .
N9 Fe2 N7 74.5(3) . .
N6 Fe2 N7 92.2(3) . .
N1 Fe2 N7 89.8(3) . .
N3 Fe2 N7 163.5(3) . .
N4 Fe2 N7 85.1(3) . .
Cl13 C101 Cl12 119(3) . .
Cl22 C105 Cl23 100(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.280(10) .
C1 C6 1.355(12) .
C1 C2 1.497(12) .
C2 O2 1.290(10) .
C2 C3 1.339(13) .
C3 C4 1.385(13) .
C3 Cl2 1.755(9) .
C4 O4 1.258(11) .
C4 C5 1.575(12) .
C5 O3 1.248(10) .
C5 C6 1.379(12) .
C6 Cl1 1.745(9) .
C7 O5 1.257(10) .
C7 C12 1.415(12) .
C7 C8 1.555(12) .
C8 O6 1.251(11) .
C8 C9 1.386(13) .
C9 C10 1.394(13) 1_655
C9 Cl4 1.728(8) .
C10 O8 1.281(11) .
C10 C9 1.394(13) 1_455
C10 C11 1.497(12) .
C11 O7 1.298(11) .
C11 C12 1.365(13) 1_455
C12 C11 1.365(13) 1_655
C12 Cl3 1.727(8) .
C13 O10 1.287(10) .
C13 C14 1.367(13) .
C13 C18 1.518(13) .
C14 C15 1.377(13) .
C14 Cl6 1.733(10) .
C15 O12 1.230(10) .
C15 C16 1.520(14) .
C16 O11 1.254(11) .
C16 C17 1.406(13) .
C17 C18 1.373(13) .
C17 Cl5 1.757(10) .
C18 O9 1.308(10) .
C19 N1 1.302(12) .
C19 N2 1.378(12) .
C20 C21 1.365(14) .
C20 N2 1.366(12) .
C21 N1 1.374(11) .
C21 C22 1.439(13) .
C22 N3 1.259(12) .
C23 N3 1.508(13) .
C23 C24 1.528(14) .
C24 N10 1.451(13) .
C25 N4 1.305(12) .
C25 N5 1.306(11) .
C26 N5 1.328(14) .
C26 C27 1.365(15) .
C27 N4 1.374(12) .
C27 C28 1.428(16) .
C28 N6 1.254(13) .
C29 N6 1.468(13) .
C29 C30 1.492(14) .
C30 N10 1.442(13) .
C31 N7 1.328(14) .
C31 N8 1.335(14) .
C32 N8 1.351(15) .
C32 C33 1.428(15) .
C33 C34 1.376(14) .
C33 N7 1.391(12) .
C34 N9 1.258(12) .
C35 N9 1.459(12) .
C35 C36 1.546(14) .
C36 N10 1.458(13) .
C37 N11 1.334(13) .
C37 N12 1.362(14) .
C38 C39 1.339(17) .
C38 N12 1.356(15) .
C39 N11 1.362(13) .
C39 C40 1.482(16) .
C40 N13 1.235(15) .
C41 N13 1.465(15) .
C41 C42 1.488(15) .
C42 N20 1.428(13) .
C43 N14 1.310(13) .
C43 N15 1.347(14) .
C44 N15 1.373(16) .
C44 C45 1.377(15) .
C45 C46 1.364(15) .
C45 N14 1.420(14) .
C46 N16 1.255(13) .
C47 N16 1.429(15) .
C47 C48 1.537(17) .
C48 N20 1.427(15) .
C49 N18 1.330(12) .
C49 N17 1.343(12) .
C50 C51 1.353(13) .
C50 N18 1.372(12) .
C51 N17 1.319(11) .
C51 C52 1.480(13) .
C52 N19 1.272(11) .
C53 N19 1.498(13) .
C53 C54 1.517(16) .
C54 N20 1.460(13) .
C100 Cl11 1.78(3) .
C100 Cl10 1.78(3) .
C200 O200 1.416(14) .
C300 C301 1.28(4) .
C301 N300 1.00(4) .
N1 Fe2 2.220(8) .
N3 Fe2 2.234(8) .
N4 Fe2 2.260(7) .
N6 Fe2 2.213(8) .
N7 Fe2 2.275(8) .
N9 Fe2 2.205(8) .
N11 Fe1 2.178(9) .
N13 Fe1 2.172(9) .
N14 Fe1 2.177(9) .
N16 Fe1 2.142(10) .
N17 Fe1 2.177(7) .
N19 Fe1 2.124(9) .
O1 Cr1 1.993(6) .
O2 Cr1 1.967(6) .
O3 Mn1 2.222(6) .
O4 Mn1 2.252(6) .
O5 Mn1 2.359(6) .
O6 Mn1 2.177(6) .
O7 Cr1 1.954(6) .
O8 Cr1 1.973(6) .
O9 Cr1 1.961(6) .
O10 Cr1 1.954(6) .
Cl7 Mn1 2.440(3) .
Cl8 Mn1 2.385(3) .
C102 Cl14 1.67(2) .
C102 Cl15 1.689(19) .
C115 Cl25 1.65(2) .
C115 Cl24 1.68(2) .
C103 Cl17 1.656(18) .
C103 Cl16 1.718(18) .
C101 Cl13 1.64(5) .
C101 Cl12 1.86(5) .
C105 Cl22 1.69(2) .
C105 Cl23 1.71(2) .
