#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022944.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_7022944
loop_
_publ_author_name
'Wałęsa-Chorab, Monika'
'Kubicki, Maciej'
'Korabik, Maria'
'Patroniak, Violetta'
_publ_section_title
;
 Novel self-assembled supramolecular architectures of Mn(II) ions with a
 hybrid pyrazine-bipyridine ligand.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9746
_journal_page_last               9754
_journal_paper_doi               10.1039/c3dt50352f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
;
(C104 H80 Mn4 N24), 8(Cl O4), 2.5(C2 H3 N), 2(C H4 O)'
;
_chemical_formula_sum            'C111 H95.5 Cl8 Mn4 N26.5 O34'
_chemical_formula_weight         2848.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5171(7)
_cell_length_b                   30.0858(11)
_cell_length_c                   23.2151(10)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.2653
_cell_measurement_theta_min      2.8085
_cell_volume                     12933.2(9)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5820
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         11139
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2786
_refine_ls_wR_factor_ref         0.3123
_reflns_number_gt                6844
_reflns_number_total             11139
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt50352f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Aba2
_cod_original_formula_sum        'C111 H95.50 Cl8 Mn4 N26.50 O34'
_cod_database_code               7022944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1A Mn 0.23032(8) -0.01717(5) 0.4501(4) 0.0519(4) Uani 1 1 d . . .
Mn1B Mn 0.47007(8) 0.17521(5) 0.4847(4) 0.0499(4) Uani 1 1 d . . .
N1A N 0.1461(5) 0.0162(3) 0.5030(6) 0.059(2) Uani 1 1 d . . .
C2A C 0.1110(6) 0.0550(5) 0.4857(8) 0.077(4) Uani 1 1 d . . .
C3A C 0.1263(8) 0.0712(4) 0.4277(8) 0.084(4) Uani 1 1 d . . .
H3AA H 0.1588 0.0511 0.4088 0.125 Uiso 1 1 calc R . .
H3AB H 0.1480 0.1001 0.4300 0.125 Uiso 1 1 calc R . .
H3AC H 0.0821 0.0730 0.4062 0.125 Uiso 1 1 calc R . .
C4A C 0.0643(7) 0.0757(5) 0.5242(9) 0.087(4) Uani 1 1 d . . .
H4AA H 0.0391 0.1010 0.5130 0.104 Uiso 1 1 calc R . .
C5A C 0.0552(7) 0.0589(5) 0.5788(10) 0.094(5) Uani 1 1 d . . .
H5AA H 0.0256 0.0733 0.6053 0.113 Uiso 1 1 calc R . .
C6A C 0.0894(6) 0.0218(5) 0.5930(8) 0.077(4) Uani 1 1 d . . .
H6AA H 0.0817 0.0097 0.6294 0.093 Uiso 1 1 calc R . .
C7A C 0.1355(5) 0.0006(4) 0.5563(7) 0.058(3) Uani 1 1 d . . .
C8A C 0.1782(5) -0.0403(4) 0.5703(6) 0.049(2) Uani 1 1 d . . .
N9A N 0.2339(4) -0.0482(3) 0.5362(6) 0.055(2) Uani 1 1 d . . .
C10A C 0.2765(5) -0.0833(4) 0.5469(6) 0.048(2) Uani 1 1 d . . .
C11A C 0.2638(5) -0.1126(4) 0.5908(6) 0.054(3) Uani 1 1 d . . .
H11A H 0.2940 -0.1368 0.5978 0.065 Uiso 1 1 calc R . .
C12A C 0.2066(6) -0.1047(4) 0.6225(6) 0.064(3) Uani 1 1 d . . .
H12A H 0.1943 -0.1260 0.6499 0.077 Uiso 1 1 calc R . .
C13A C 0.1623(6) -0.0668(4) 0.6188(7) 0.063(3) Uani 1 1 d . . .
H13A H 0.1264 -0.0600 0.6455 0.076 Uiso 1 1 calc R . .
C14A C 0.3371(5) -0.0893(3) 0.5006(6) 0.047(2) Uani 1 1 d . . .
N15A N 0.3215(4) -0.0705(3) 0.4503(6) 0.052(2) Uani 1 1 d . . .
C16A C 0.3657(5) -0.0799(3) 0.4077(6) 0.046(2) Uani 1 1 d . . .
H16A H 0.3581 -0.0664 0.3721 0.056 Uiso 1 1 calc R . .
C17A C 0.4232(6) -0.1090(3) 0.4137(6) 0.049(3) Uani 1 1 d . . .
H17A H 0.4496 -0.1177 0.3815 0.058 Uiso 1 1 calc R . .
N18A N 0.4406(4) -0.1245(3) 0.4654(5) 0.045(2) Uani 1 1 d . . .
C19A C 0.4003(5) -0.1119(3) 0.5113(6) 0.043(2) Uani 1 1 d . . .
C20A C 0.4347(5) -0.1200(4) 0.5682(6) 0.048(3) Uani 1 1 d . . .
N21A N 0.4826(4) -0.1533(3) 0.5671(5) 0.0461(19) Uani 1 1 d . . .
C22A C 0.5218(6) -0.1644(4) 0.6145(7) 0.059(3) Uani 1 1 d . . .
C23A C 0.5129(7) -0.1399(4) 0.6643(6) 0.066(3) Uani 1 1 d . . .
H23A H 0.5381 -0.1475 0.6976 0.080 Uiso 1 1 calc R . .
C24A C 0.4670(6) -0.1045(5) 0.6643(6) 0.064(3) Uani 1 1 d . . .
H24A H 0.4618 -0.0871 0.6971 0.076 Uiso 1 1 calc R . .
C25A C 0.4287(7) -0.0947(4) 0.6159(7) 0.068(3) Uani 1 1 d . . .
H25A H 0.3979 -0.0703 0.6158 0.082 Uiso 1 1 calc R . .
C26A C 0.5722(6) -0.2014(4) 0.6090(6) 0.061(3) Uani 1 1 d . . .
N27A N 0.5885(5) -0.2136(3) 0.5537(6) 0.065(3) Uani 1 1 d . . .
C28A C 0.6384(7) -0.2456(4) 0.5468(8) 0.083(4) Uani 1 1 d . . .
C29A C 0.6593(8) -0.2555(5) 0.4842(8) 0.091(4) Uani 1 1 d . . .
H29A H 0.6292 -0.2385 0.4588 0.136 Uiso 1 1 calc R . .
H29B H 0.6528 -0.2866 0.4766 0.136 Uiso 1 1 calc R . .
H29C H 0.7089 -0.2476 0.4782 0.136 Uiso 1 1 calc R . .
C30A C 0.6731(9) -0.2668(6) 0.5940(10) 0.103(5) Uani 1 1 d . . .
H30A H 0.7089 -0.2880 0.5879 0.123 Uiso 1 1 calc R . .
C31A C 0.6532(10) -0.2557(7) 0.6464(9) 0.110(6) Uani 1 1 d . . .
H31A H 0.6730 -0.2702 0.6780 0.132 Uiso 1 1 calc R . .
C32A C 0.6007(8) -0.2210(6) 0.6549(8) 0.095(5) Uani 1 1 d . . .
H32A H 0.5870 -0.2125 0.6919 0.114 Uiso 1 1 calc R . .
N1B N 0.1783(6) -0.0580(3) 0.3806(6) 0.067(3) Uani 1 1 d . . .
C2B C 0.1315(7) -0.0918(5) 0.3937(8) 0.076(4) Uani 1 1 d . . .
C3B C 0.1083(7) -0.0984(6) 0.4528(10) 0.105(5) Uani 1 1 d . . .
H3BA H 0.1310 -0.0767 0.4771 0.157 Uiso 1 1 calc R . .
H3BB H 0.1218 -0.1277 0.4652 0.157 Uiso 1 1 calc R . .
H3BC H 0.0568 -0.0952 0.4551 0.157 Uiso 1 1 calc R . .
C4B C 0.1098(9) -0.1198(5) 0.3452(12) 0.107(7) Uani 1 1 d . . .
H4BA H 0.0779 -0.1431 0.3519 0.129 Uiso 1 1 calc R . .
C5B C 0.1344(10) -0.1130(6) 0.2909(9) 0.098(6) Uani 1 1 d . . .
H5BA H 0.1193 -0.1311 0.2609 0.117 Uiso 1 1 calc R . .
C6B C 0.1841(10) -0.0775(4) 0.2807(7) 0.089(5) Uani 1 1 d . . .
H6BA H 0.2017 -0.0721 0.2438 0.107 Uiso 1 1 calc R . .
C7B C 0.2054(8) -0.0514(5) 0.3261(7) 0.078(4) Uani 1 1 d . . .
C8B C 0.2580(7) -0.0129(4) 0.3215(7) 0.061(3) Uani 1 1 d . . .
N9B N 0.2676(5) 0.0106(3) 0.3670(6) 0.050(2) Uani 1 1 d . . .
C10B C 0.3163(6) 0.0431(4) 0.3688(7) 0.062(3) Uani 1 1 d . . .
C11B C 0.3568(8) 0.0524(5) 0.3200(7) 0.075(4) Uani 1 1 d . . .
H11B H 0.3903 0.0755 0.3208 0.091 Uiso 1 1 calc R . .
C12B C 0.3485(7) 0.0288(5) 0.2718(8) 0.081(4) Uani 1 1 d . . .
H12B H 0.3766 0.0346 0.2394 0.097 Uiso 1 1 calc R . .
C13B C 0.2946(9) -0.0062(5) 0.2711(7) 0.080(4) Uani 1 1 d . . .
H13B H 0.2855 -0.0231 0.2383 0.096 Uiso 1 1 calc R . .
C14B C 0.3273(5) 0.0648(4) 0.4245(6) 0.048(3) Uani 1 1 d . . .
N15B N 0.3079(4) 0.0404(3) 0.4693(5) 0.051(2) Uani 1 1 d . . .
C16B C 0.3286(6) 0.0535(4) 0.5220(6) 0.055(3) Uani 1 1 d . . .
H16B H 0.3136 0.0376 0.5542 0.066 Uiso 1 1 calc R . .
C17B C 0.3710(6) 0.0895(4) 0.5284(6) 0.060(3) Uani 1 1 d . . .
H17B H 0.3909 0.0954 0.5644 0.072 Uiso 1 1 calc R . .
N18B N 0.3853(4) 0.1166(3) 0.4858(6) 0.0471(19) Uani 1 1 d . . .
C19B C 0.3603(5) 0.1076(4) 0.4328(6) 0.051(3) Uani 1 1 d . . .
C20B C 0.3640(6) 0.1426(3) 0.3904(6) 0.053(3) Uani 1 1 d . . .
N21B N 0.4205(4) 0.1717(3) 0.3985(5) 0.051(2) Uani 1 1 d . . .
C22B C 0.4274(6) 0.2049(4) 0.3622(6) 0.055(3) Uani 1 1 d . . .
C23B C 0.3850(6) 0.2134(4) 0.3180(7) 0.061(3) Uani 1 1 d . . .
H23B H 0.3917 0.2383 0.2949 0.073 Uiso 1 1 calc R . .
C24B C 0.3284(8) 0.1825(4) 0.3077(7) 0.075(4) Uani 1 1 d . . .
H24B H 0.3000 0.1852 0.2749 0.090 Uiso 1 1 calc R . .
C25B C 0.3153(6) 0.1485(4) 0.3461(6) 0.062(3) Uani 1 1 d . . .
H25B H 0.2751 0.1301 0.3423 0.074 Uiso 1 1 calc R . .
C26B C 0.4908(6) 0.2343(4) 0.3778(7) 0.061(3) Uani 1 1 d . . .
N27B N 0.5203(5) 0.2281(3) 0.4293(6) 0.057(2) Uani 1 1 d . . .
C28B C 0.5769(6) 0.2542(4) 0.4460(7) 0.065(3) Uani 1 1 d . . .
C29B C 0.6107(7) 0.2420(4) 0.5055(7) 0.075(4) Uani 1 1 d . . .
H29D H 0.5844 0.2177 0.5222 0.113 Uiso 1 1 calc R . .
H29E H 0.6081 0.2673 0.5307 0.113 Uiso 1 1 calc R . .
H29F H 0.6602 0.2336 0.5004 0.113 Uiso 1 1 calc R . .
C30B C 0.6020(7) 0.2856(5) 0.4093(8) 0.084(4) Uani 1 1 d . . .
H30B H 0.6411 0.3028 0.4211 0.100 Uiso 1 1 calc R . .
C31B C 0.5736(8) 0.2937(5) 0.3563(8) 0.084(4) Uani 1 1 d . . .
H31B H 0.5923 0.3157 0.3325 0.100 Uiso 1 1 calc R . .
C32B C 0.5164(6) 0.2680(4) 0.3395(8) 0.076(4) Uani 1 1 d . . .
H32B H 0.4946 0.2724 0.3039 0.091 Uiso 1 1 calc R . .
Cl1A Cl -0.0419(5) 0.0945(3) 0.7577(5) 0.122(4) Uani 0.50 1 d PU A 1
O1A O -0.0315(5) 0.0497(3) 0.7840(5) 0.134(9) Uani 0.50 1 d PRU A 1
O2A O -0.1199(5) 0.1069(3) 0.7604(5) 0.101(9) Uani 0.50 1 d PRU A 1
O3A O 0.0016(5) 0.1279(3) 0.7901(5) 0.057(4) Uani 0.50 1 d PRU A 1
O4A O -0.0179(5) 0.0935(3) 0.6964(5) 0.097(6) Uani 0.50 1 d PRU A 1
Cl1X Cl -0.0577(4) 0.1177(3) 0.7508(5) 0.071(2) Uani 0.50 1 d PU B 2
O1X O -0.0091(4) 0.0839(3) 0.7738(5) 0.34(4) Uani 0.50 1 d PRU B 2
O2X O -0.1307(4) 0.1023(3) 0.7637(5) 0.171(19) Uani 0.50 1 d PRU B 2
O3X O -0.0459(4) 0.1617(3) 0.7757(5) 0.175(13) Uani 0.50 1 d PRU B 2
O4X O -0.0495(4) 0.1202(3) 0.6883(5) 0.111(7) Uani 0.50 1 d PRU B 2
Cl1B Cl 0.5000 0.0000 0.4688(4) 0.0976(19) Uani 1 2 d SDU . .
O1B O 0.4695(5) 0.0341(3) 0.4320(5) 0.100(3) Uani 1 1 d DU . .
O2B O 0.4461(4) -0.0203(3) 0.5056(5) 0.103(3) Uani 1 1 d DU . .
Cl1C Cl 0.15623(17) 0.28724(10) 0.6854(4) 0.0667(8) Uani 1 1 d U . .
O1C O 0.2078(6) 0.3230(3) 0.6995(6) 0.092(3) Uani 1 1 d U . .
O2C O 0.1900(5) 0.2470(3) 0.6972(6) 0.085(3) Uani 1 1 d U . .
O3C O 0.0923(4) 0.2935(3) 0.7210(5) 0.068(2) Uani 1 1 d U . .
O4C O 0.1368(5) 0.2909(3) 0.6266(5) 0.083(3) Uani 1 1 d U . .
N3F N 0.0000 0.0000 0.2958(8) 0.136(16) Uani 0.50 2 d SPDU . .
C2F C 0.0000 0.0000 0.3454(8) 0.073(9) Uani 0.50 2 d SPDU . .
C1F C 0.0000 0.0000 0.4100(8) 0.101(13) Uani 0.50 2 d SPDU . .
H1F1 H 0.0003 0.0301 0.4237 0.151 Uiso 0.25 1 d PR . .
H1F2 H 0.0422 -0.0152 0.4237 0.151 Uiso 0.25 1 d PR . .
H1F3 H -0.0425 -0.0149 0.4237 0.151 Uiso 0.25 1 d PR . .
N1E N 0.7219(7) 0.1729(4) 0.4248(5) 0.099(4) Uani 1 1 d DU . .
C2E C 0.7154(7) 0.1821(4) 0.3770(5) 0.076(4) Uani 1 1 d DU . .
C3E C 0.7054(11) 0.1974(7) 0.3160(6) 0.127(6) Uani 1 1 d DU . .
H3EA H 0.6946 0.1730 0.2908 0.191 Uiso 1 1 d R . .
H3EB H 0.7496 0.2113 0.3041 0.191 Uiso 1 1 d R . .
H3EC H 0.6668 0.2187 0.3146 0.191 Uiso 1 1 d R . .
Cl1D Cl 0.1446(4) 0.1055(3) 0.2630(5) 0.105(2) Uani 0.50 1 d PDU . .
O1D O 0.1708(7) 0.1520(3) 0.2607(8) 0.072(4) Uani 0.50 1 d PDU . .
O2D O 0.0681(6) 0.1052(6) 0.2839(9) 0.107(7) Uani 0.50 1 d PDU . .
O3D O 0.1905(9) 0.0773(5) 0.2989(9) 0.113(7) Uani 0.50 1 d PDU . .
O4D O 0.1451(13) 0.0874(7) 0.2018(7) 0.24(2) Uiso 0.50 1 d PD . .
C1G C 0.4905(12) 0.1813(6) 0.0972(8) 0.119(6) Uani 1 1 d DU . .
H1G1 H 0.5299 0.1864 0.1232 0.178 Uiso 1 1 d R . .
H1G2 H 0.4638 0.1556 0.1093 0.178 Uiso 1 1 d R . .
H1G3 H 0.4593 0.2068 0.0971 0.178 Uiso 1 1 d R . .
O1G O 0.5196(11) 0.1741(6) 0.0447(8) 0.179(7) Uani 1 1 d DU . .
H1G H 0.5588 0.1615 0.0466 0.215 Uiso 1 1 d R . .
Cl1E Cl 0.2192(5) 0.1537(3) 0.5303(7) 0.162(4) Uani 0.60 1 d PU . .
Cl1F Cl 0.1691(12) 0.0029(7) 0.1628(9) 0.178(6) Uani 0.40 1 d PU . .
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'
Mn Mn 0.3368 0.7283 '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
N9A Mn1A N9B 160.1(3) . .
N9A Mn1A N1A 73.2(3) . .
N9B Mn1A N1A 122.0(3) . .
N9A Mn1A N1B 115.6(4) . .
N9B Mn1A N1B 73.4(4) . .
N1A Mn1A N1B 110.1(4) . .
N9A Mn1A N15B 97.2(3) . .
N9B Mn1A N15B 71.9(3) . .
N1A Mn1A N15B 89.4(3) . .
N1B Mn1A N15B 145.3(4) . .
N9A Mn1A N15A 71.7(3) . .
N9B Mn1A N15A 92.1(3) . .
N1A Mn1A N15A 144.9(4) . .
N1B Mn1A N15A 86.3(3) . .
N15B Mn1A N15A 93.8(3) . .
N21A Mn1B N21B 159.9(3) 2_655 .
N21A Mn1B N27B 122.9(3) 2_655 .
N21B Mn1B N27B 71.7(3) . .
N21A Mn1B N27A 74.2(3) 2_655 2_655
N21B Mn1B N27A 118.0(3) . 2_655
N27B Mn1B N27A 104.1(3) . 2_655
N21A Mn1B N18A 71.6(3) 2_655 2_655
N21B Mn1B N18A 95.2(3) . 2_655
N27B Mn1B N18A 93.5(3) . 2_655
N27A Mn1B N18A 145.8(3) 2_655 2_655
N21A Mn1B N18B 91.9(3) 2_655 .
N21B Mn1B N18B 72.4(3) . .
N27B Mn1B N18B 144.1(3) . .
N27A Mn1B N18B 93.2(3) 2_655 .
N18A Mn1B N18B 89.1(3) 2_655 .
C7A N1A C2A 119.6(10) . .
C7A N1A Mn1A 117.0(7) . .
C2A N1A Mn1A 123.0(9) . .
C4A C2A N1A 118.5(15) . .
C4A C2A C3A 124.4(14) . .
N1A C2A C3A 117.1(11) . .
C2A C3A H3AA 109.5 . .
C2A C3A H3AB 109.5 . .
H3AA C3A H3AB 109.5 . .
C2A C3A H3AC 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
C5A C4A C2A 120.3(15) . .
C5A C4A H4AA 119.9 . .
C2A C4A H4AA 119.9 . .
C6A C5A C4A 118.7(15) . .
C6A C5A H5AA 120.7 . .
C4A C5A H5AA 120.6 . .
C5A C6A C7A 122.5(16) . .
C5A C6A H6AA 118.7 . .
C7A C6A H6AA 118.7 . .
N1A C7A C6A 120.3(12) . .
N1A C7A C8A 114.4(9) . .
C6A C7A C8A 125.3(13) . .
N9A C8A C13A 122.8(10) . .
N9A C8A C7A 115.4(10) . .
C13A C8A C7A 121.8(10) . .
C8A N9A C10A 119.2(10) . .
C8A N9A Mn1A 116.4(7) . .
C10A N9A Mn1A 121.2(7) . .
N9A C10A C11A 123.0(9) . .
N9A C10A C14A 112.5(9) . .
C11A C10A C14A 124.2(9) . .
C12A C11A C10A 116.0(11) . .
C12A C11A H11A 122.0 . .
C10A C11A H11A 122.0 . .
C11A C12A C13A 125.8(11) . .
C11A C12A H12A 117.1 . .
C13A C12A H12A 117.1 . .
C12A C13A C8A 112.5(10) . .
C12A C13A H13A 123.7 . .
C8A C13A H13A 123.7 . .
N15A C14A C19A 123.6(9) . .
N15A C14A C10A 113.5(8) . .
C19A C14A C10A 122.8(10) . .
C16A N15A C14A 115.6(8) . .
C16A N15A Mn1A 126.8(7) . .
C14A N15A Mn1A 116.9(7) . .
N15A C16A C17A 122.7(9) . .
N15A C16A H16A 118.7 . .
C17A C16A H16A 118.7 . .
N18A C17A C16A 119.9(10) . .
N18A C17A H17A 120.1 . .
C16A C17A H17A 120.1 . .
C17A N18A C19A 118.7(8) . .
C17A N18A Mn1B 125.8(7) . 2_655
C19A N18A Mn1B 115.4(6) . 2_655
N18A C19A C14A 117.7(10) . .
N18A C19A C20A 114.7(8) . .
C14A C19A C20A 127.2(10) . .
N21A C20A C25A 119.5(11) . .
N21A C20A C19A 112.9(8) . .
C25A C20A C19A 127.1(11) . .
C20A N21A C22A 121.4(9) . .
C20A N21A Mn1B 120.3(7) . 2_655
C22A N21A Mn1B 114.6(7) . 2_655
N21A C22A C23A 119.0(11) . .
N21A C22A C26A 117.2(10) . .
C23A C22A C26A 123.8(11) . .
C24A C23A C22A 119.3(11) . .
C24A C23A H23A 120.3 . .
C22A C23A H23A 120.3 . .
C25A C24A C23A 119.7(12) . .
C25A C24A H24A 120.1 . .
C23A C24A H24A 120.1 . .
C20A C25A C24A 120.9(13) . .
C20A C25A H25A 119.6 . .
C24A C25A H25A 119.6 . .
C32A C26A N27A 123.3(12) . .
C32A C26A C22A 121.4(13) . .
N27A C26A C22A 115.3(10) . .
C28A N27A C26A 117.0(11) . .
C28A N27A Mn1B 127.8(10) . 2_655
C26A N27A Mn1B 115.1(7) . 2_655
N27A C28A C30A 122.7(17) . .
N27A C28A C29A 115.2(11) . .
C30A C28A C29A 121.9(14) . .
C28A C29A H29A 109.5 . .
C28A C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
C28A C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
C31A C30A C28A 118.1(16) . .
C31A C30A H30A 120.9 . .
C28A C30A H30A 120.9 . .
C30A C31A C32A 120.1(14) . .
C30A C31A H31A 119.9 . .
C32A C31A H31A 119.9 . .
C26A C32A C31A 118.6(16) . .
C26A C32A H32A 120.7 . .
C31A C32A H32A 120.7 . .
C2B N1B C7B 122.8(11) . .
C2B N1B Mn1A 121.2(9) . .
C7B N1B Mn1A 115.2(9) . .
N1B C2B C3B 120.0(11) . .
N1B C2B C4B 115.5(16) . .
C3B C2B C4B 124.5(16) . .
C2B C3B H3BA 109.5 . .
C2B C3B H3BB 109.5 . .
H3BA C3B H3BB 109.5 . .
C2B C3B H3BC 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
C5B C4B C2B 122.4(16) . .
C5B C4B H4BA 118.8 . .
C2B C4B H4BA 118.8 . .
C4B C5B C6B 119.0(14) . .
C4B C5B H5BA 120.5 . .
C6B C5B H5BA 120.5 . .
C7B C6B C5B 118.9(16) . .
C7B C6B H6BA 120.6 . .
C5B C6B H6BA 120.6 . .
C6B C7B N1B 121.3(15) . .
C6B C7B C8B 124.4(14) . .
N1B C7B C8B 114.2(11) . .
N9B C8B C13B 123.7(13) . .
N9B C8B C7B 116.8(11) . .
C13B C8B C7B 119.4(12) . .
C8B N9B C10B 121.6(10) . .
C8B N9B Mn1A 117.8(7) . .
C10B N9B Mn1A 117.4(8) . .
N9B C10B C11B 119.2(12) . .
N9B C10B C14B 116.8(10) . .
C11B C10B C14B 123.9(12) . .
C12B C11B C10B 121.0(14) . .
C12B C11B H11B 119.5 . .
C10B C11B H11B 119.5 . .
C11B C12B C13B 118.4(13) . .
C11B C12B H12B 120.8 . .
C13B C12B H12B 120.8 . .
C8B C13B C12B 116.0(13) . .
C8B C13B H13B 122.0 . .
C12B C13B H13B 122.0 . .
N15B C14B C19B 120.5(10) . .
N15B C14B C10B 114.2(10) . .
C19B C14B C10B 125.2(10) . .
C14B N15B C16B 118.5(9) . .
C14B N15B Mn1A 115.9(7) . .
C16B N15B Mn1A 125.2(7) . .
N15B C16B C17B 120.2(10) . .
N15B C16B H16B 119.9 . .
C17B C16B H16B 119.9 . .
N18B C17B C16B 122.5(11) . .
N18B C17B H17B 118.8 . .
C16B C17B H17B 118.8 . .
C17B N18B C19B 119.8(9) . .
C17B N18B Mn1B 127.5(8) . .
C19B N18B Mn1B 111.8(7) . .
N18B C19B C14B 116.8(9) . .
N18B C19B C20B 117.4(10) . .
C14B C19B C20B 125.7(10) . .
N21B C20B C25B 121.2(10) . .
N21B C20B C19B 114.0(10) . .
C25B C20B C19B 124.8(10) . .
C22B N21B C20B 118.0(9) . .
C22B N21B Mn1B 120.4(8) . .
C20B N21B Mn1B 118.0(7) . .
N21B C22B C23B 126.1(12) . .
N21B C22B C26B 111.4(10) . .
C23B C22B C26B 122.4(10) . .
C22B C23B C24B 116.3(11) . .
C22B C23B H23B 121.8 . .
C24B C23B H23B 121.8 . .
C25B C24B C23B 120.4(12) . .
C25B C24B H24B 119.8 . .
C23B C24B H24B 119.8 . .
C24B C25B C20B 117.5(11) . .
C24B C25B H25B 121.2 . .
C20B C25B H25B 121.2 . .
N27B C26B C32B 121.4(11) . .
N27B C26B C22B 117.0(9) . .
C32B C26B C22B 121.6(11) . .
C26B N27B C28B 119.4(9) . .
C26B N27B Mn1B 116.3(7) . .
C28B N27B Mn1B 124.2(8) . .
C30B C28B N27B 119.1(12) . .
C30B C28B C29B 125.7(11) . .
N27B C28B C29B 115.0(9) . .
C28B C29B H29D 109.5 . .
C28B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C28B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C28B C30B C31B 124.1(13) . .
C28B C30B H30B 118.0 . .
C31B C30B H30B 118.0 . .
C30B C31B C32B 117.2(12) . .
C30B C31B H31B 121.4 . .
C32B C31B H31B 121.4 . .
C31B C32B C26B 118.7(13) . .
C31B C32B H32B 120.6 . .
C26B C32B H32B 120.6 . .
O4A Cl1A O3A 109.5 . .
O4A Cl1A O2A 109.5 . .
O3A Cl1A O2A 109.5 . .
O4A Cl1A O1A 109.4 . .
O3A Cl1A O1A 109.4 . .
O2A Cl1A O1A 109.4 . .
O1X Cl1X O3X 113.2 . .
O1X Cl1X O4X 109.6 . .
O3X Cl1X O4X 109.4 . .
O1X Cl1X O2X 105.9 . .
O3X Cl1X O2X 110.2 . .
O4X Cl1X O2X 108.4 . .
O1B Cl1B O1B 107.8(10) . 2_655
O1B Cl1B O2B 108.5(6) . 2_655
O1B Cl1B O2B 112.2(6) 2_655 2_655
O1B Cl1B O2B 112.2(6) . .
O1B Cl1B O2B 108.5(6) 2_655 .
O2B Cl1B O2B 107.7(10) 2_655 .
O2C Cl1C O4C 111.8(6) . .
O2C Cl1C O3C 111.5(5) . .
O4C Cl1C O3C 109.3(6) . .
O2C Cl1C O1C 107.5(6) . .
O4C Cl1C O1C 108.9(6) . .
O3C Cl1C O1C 107.8(6) . .
N3F C2F C1F 180.000(2) . .
C2F C1F H1F1 109.5 . .
C2F C1F H1F2 109.5 . .
H1F1 C1F H1F2 109.5 . .
C2F C1F H1F3 109.5 . .
H1F1 C1F H1F3 109.5 . .
H1F2 C1F H1F3 109.5 . .
N1E C2E C3E 175.9(17) . .
C2E C3E H3EA 111.6 . .
C2E C3E H3EB 107.5 . .
H3EA C3E H3EB 109.5 . .
C2E C3E H3EC 109.3 . .
H3EA C3E H3EC 109.5 . .
H3EB C3E H3EC 109.5 . .
O3D Cl1D O1D 112.2(7) . .
O3D Cl1D O2D 111.3(7) . .
O1D Cl1D O2D 109.1(7) . .
O3D Cl1D O4D 108.7(8) . .
O1D Cl1D O4D 107.5(8) . .
O2D Cl1D O4D 107.8(8) . .
O1G C1G H1G1 107.0 . .
O1G C1G H1G2 109.8 . .
H1G1 C1G H1G2 109.5 . .
O1G C1G H1G3 111.6 . .
H1G1 C1G H1G3 109.5 . .
H1G2 C1G H1G3 109.5 . .
C1G O1G H1G 112.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A N9A 2.206(10) .
Mn1A N9B 2.213(9) .
Mn1A N1A 2.225(9) .
Mn1A N1B 2.244(10) .
Mn1A N15B 2.295(8) .
Mn1A N15A 2.328(8) .
Mn1B N21A 2.204(8) 2_655
Mn1B N21B 2.205(9) .
Mn1B N27B 2.249(9) .
Mn1B N27A 2.251(10) 2_655
Mn1B N18A 2.295(8) 2_655
Mn1B N18B 2.361(8) .
N1A C7A 1.337(15) .
N1A C2A 1.395(16) .
C2A C4A 1.392(19) .
C2A C3A 1.46(2) .
C3A H3AA 0.9600 .
C3A H3AB 0.9600 .
C3A H3AC 0.9600 .
C4A C5A 1.38(2) .
C4A H4AA 0.9300 .
C5A C6A 1.33(2) .
C5A H5AA 0.9300 .
C6A C7A 1.366(17) .
C6A H6AA 0.9300 .
C7A C8A 1.498(16) .
C8A N9A 1.321(13) .
C8A C13A 1.412(16) .
N9A C10A 1.344(13) .
C10A C11A 1.368(15) .
C10A C14A 1.565(14) .
C11A C12A 1.312(16) .
C11A H11A 0.9300 .
C12A C13A 1.407(18) .
C12A H12A 0.9300 .
C13A H13A 0.9300 .
C14A N15A 1.329(14) .
C14A C19A 1.377(14) .
N15A C16A 1.315(13) .
C16A C17A 1.386(14) .
C16A H16A 0.9300 .
C17A N18A 1.328(13) .
C17A H17A 0.9300 .
N18A C19A 1.353(13) .
N18A Mn1B 2.295(8) 2_655
C19A C20A 1.487(15) .
C20A N21A 1.339(13) .
C20A C25A 1.347(16) .
N21A C22A 1.360(14) .
N21A Mn1B 2.204(8) 2_655
C22A C23A 1.380(18) .
C22A C26A 1.460(17) .
C23A C24A 1.363(18) .
C23A H23A 0.9300 .
C24A C25A 1.360(18) .
C24A H24A 0.9300 .
C25A H25A 0.9300 .
C26A C32A 1.33(2) .
C26A N27A 1.368(16) .
N27A C28A 1.345(16) .
N27A Mn1B 2.251(10) 2_655
C28A C30A 1.42(2) .
C28A C29A 1.53(2) .
C29A H29A 0.9600 .
C29A H29B 0.9600 .
C29A H29C 0.9600 .
C30A C31A 1.32(2) .
C30A H30A 0.9300 .
C31A C32A 1.44(2) .
C31A H31A 0.9300 .
C32A H32A 0.9300 .
N1B C2B 1.369(19) .
N1B C7B 1.375(19) .
C2B C3B 1.45(2) .
C2B C4B 1.46(2) .
C3B H3BA 0.9600 .
C3B H3BB 0.9600 .
C3B H3BC 0.9600 .
C4B C5B 1.36(3) .
C4B H4BA 0.9300 .
C5B C6B 1.43(3) .
C5B H5BA 0.9300 .
C6B C7B 1.373(19) .
C6B H6BA 0.9300 .
C7B C8B 1.52(2) .
C8B N9B 1.283(15) .
C8B C13B 1.367(19) .
N9B C10B 1.331(15) .
C10B C11B 1.389(18) .
C10B C14B 1.463(17) .
C11B C12B 1.33(2) .
C11B H11B 0.9300 .
C12B C13B 1.45(2) .
C12B H12B 0.9300 .
C13B H13B 0.9300 .
C14B N15B 1.321(13) .
C14B C19B 1.438(16) .
N15B C16B 1.341(14) .
C16B C17B 1.347(16) .
C16B H16B 0.9300 .
C17B N18B 1.308(15) .
C17B H17B 0.9300 .
N18B C19B 1.342(14) .
C19B C20B 1.444(16) .
C20B N21B 1.377(14) .
C20B C25B 1.379(15) .
N21B C22B 1.314(14) .
C22B C23B 1.316(16) .
C22B C26B 1.512(17) .
C23B C24B 1.422(19) .
C23B H23B 0.9300 .
C24B C25B 1.378(17) .
C24B H24B 0.9300 .
C25B H25B 0.9300 .
C26B N27B 1.328(16) .
C26B C32B 1.430(17) .
N27B C28B 1.365(14) .
C28B C30B 1.355(17) .
C28B C29B 1.562(18) .
C29B H29D 0.9600 .
C29B H29E 0.9600 .
C29B H29F 0.9600 .
C30B C31B 1.36(2) .
C30B H30B 0.9300 .
C31B C32B 1.368(19) .
C31B H31B 0.9300 .
C32B H32B 0.9300 .
Cl1A O4A 1.4917 .
Cl1A O3A 1.4920 .
Cl1A O2A 1.4921 .
Cl1A O1A 1.4929 .
Cl1X O1X 1.4599 .
Cl1X O3X 1.4600 .
Cl1X O4X 1.4605 .
Cl1X O2X 1.4605 .
Cl1B O1B 1.4498(11) .
Cl1B O1B 1.4498(11) 2_655
Cl1B O2B 1.4498(11) 2_655
Cl1B O2B 1.4498(11) .
Cl1C O2C 1.389(9) .
Cl1C O4C 1.415(10) .
Cl1C O3C 1.457(8) .
Cl1C O1C 1.474(10) .
N3F C2F 1.1500(11) .
C2F C1F 1.500(2) .
C1F H1F1 0.9600 .
C1F H1F2 0.9600 .
C1F H1F3 0.9600 .
N1E C2E 1.1499(11) .
C2E C3E 1.499(2) .
C3E H3EA 0.9600 .
C3E H3EB 0.9600 .
C3E H3EC 0.9600 .
Cl1D O3D 1.462(8) .
Cl1D O1D 1.482(8) .
Cl1D O2D 1.495(8) .
Cl1D O4D 1.521(9) .
C1G O1G 1.3498(11) .
C1G H1G1 0.9600 .
C1G H1G2 0.9600 .
C1G H1G3 0.9600 .
O1G H1G 0.8200 .
