#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007945.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_7007945
loop_
_publ_author_name
'Fontecha, Julia Barreira'
'Goetz, Sandrine'
'McKee, Vickie'
_publ_section_title
;
 Dinuclear complexes of a pseudocalixarene macrocycle: structural
 consequences of intramolecular hydrogen bonding.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              923
_journal_page_last               929
_journal_paper_doi               10.1039/b413639j
_journal_year                    2005
_chemical_formula_sum            'C62.7 H90.5 Cl2 Mn2 N6.5 O9.8 S'
_chemical_formula_weight         1304.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.6830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8935(8)
_cell_length_b                   19.5914(13)
_cell_length_c                   32.009(2)
_cell_measurement_reflns_used    10567
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.23
_cell_volume                     7329.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            51860
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.881341
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2762
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         12907
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0658
_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)+(0.1037P)²+13.4069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                9375
_reflns_number_total             12907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413639j.txt
_cod_data_source_block           Complex8a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        7329.3(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C62.70 H90.50 Cl2 Mn2 N6.50 O9.80 S'
_cod_database_code               7007945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Mn1 Mn -0.01663(6) 0.22443(3) 0.67412(2) 0.03040(19) Uani 1 1 d . . .
Mn2 Mn 0.37516(5) 0.53528(3) 0.691896(19) 0.02441(17) Uani 1 1 d . . .
O1 O 0.0396(3) 0.28896(15) 0.71633(9) 0.0333(7) Uani 1 1 d . . .
C1 C -0.0159(4) 0.3152(2) 0.74487(14) 0.0305(10) Uani 1 1 d . . .
C2 C -0.1008(4) 0.2782(2) 0.76114(15) 0.0347(10) Uani 1 1 d . B .
C3 C -0.1504(4) 0.3057(2) 0.79401(15) 0.0372(11) Uani 1 1 d . . .
H3 H -0.2047 0.2792 0.8053 0.045 Uiso 1 1 calc R . .
C4 C -0.1229(4) 0.3697(2) 0.81043(16) 0.0388(11) Uani 1 1 d . . .
C5 C -0.1741(5) 0.4010(3) 0.84655(18) 0.0466(13) Uani 1 1 d . . .
C6 C -0.2466(7) 0.3491(4) 0.8653(2) 0.078(2) Uani 1 1 d . . .
H6A H -0.3070 0.3317 0.8428 0.117 Uiso 1 1 calc R . .
H6B H -0.2812 0.3711 0.8873 0.117 Uiso 1 1 calc R . .
H6C H -0.1981 0.3112 0.8778 0.117 Uiso 1 1 calc R . .
C7 C -0.2551(7) 0.4602(4) 0.8282(3) 0.085(2) Uani 1 1 d . . .
H7A H -0.3166 0.4424 0.8063 0.128 Uiso 1 1 calc R . .
H7B H -0.2116 0.4947 0.8157 0.128 Uiso 1 1 calc R . .
H7C H -0.2880 0.4809 0.8511 0.128 Uiso 1 1 calc R . .
C8 C -0.0802(6) 0.4275(5) 0.8805(2) 0.101(3) Uani 1 1 d . . .
H8A H -0.0343 0.4608 0.8681 0.152 Uiso 1 1 calc R . .
H8B H -0.0314 0.3896 0.8927 0.152 Uiso 1 1 calc R . .
H8C H -0.1135 0.4496 0.9028 0.152 Uiso 1 1 calc R . .
C9 C -0.0445(4) 0.4073(2) 0.79173(15) 0.0376(11) Uani 1 1 d . . .
H9 H -0.0278 0.4528 0.8011 0.045 Uiso 1 1 calc R . .
C10 C 0.0100(4) 0.3815(2) 0.76025(14) 0.0328(10) Uani 1 1 d . . .
C11 C 0.0973(4) 0.4244(2) 0.74342(14) 0.0335(10) Uani 1 1 d . . .
H11A H 0.0654 0.4707 0.7370 0.040 Uiso 1 1 calc R . .
H11B H 0.1107 0.4042 0.7164 0.040 Uiso 1 1 calc R . .
C12 C 0.2115(4) 0.4306(2) 0.77385(14) 0.0295(9) Uani 1 1 d . . .
C13 C 0.2373(4) 0.3958(2) 0.81197(14) 0.0334(10) Uani 1 1 d . . .
H13 H 0.1826 0.3643 0.8188 0.040 Uiso 1 1 calc R . .
C14 C 0.3405(4) 0.4045(2) 0.84118(15) 0.0369(11) Uani 1 1 d . . .
C15 C 0.3610(5) 0.3619(3) 0.88217(16) 0.0465(13) Uani 1 1 d . . .
C16 C 0.3750(8) 0.2873(3) 0.8707(2) 0.082(2) Uani 1 1 d . . .
H16A H 0.3879 0.2596 0.8967 0.123 Uiso 1 1 calc R . .
H16B H 0.4406 0.2827 0.8564 0.123 Uiso 1 1 calc R . .
H16C H 0.3055 0.2716 0.8517 0.123 Uiso 1 1 calc R . .
C17 C 0.2587(6) 0.3694(4) 0.9045(2) 0.0710(19) Uani 1 1 d . . .
H17A H 0.2718 0.3422 0.9307 0.106 Uiso 1 1 calc R . .
H17B H 0.1893 0.3532 0.8857 0.106 Uiso 1 1 calc R . .
H17C H 0.2494 0.4175 0.9115 0.106 Uiso 1 1 calc R . .
C18 C 0.4667(6) 0.3858(4) 0.9125(2) 0.076(2) Uani 1 1 d . . .
H18A H 0.4776 0.3580 0.9384 0.114 Uiso 1 1 calc R . .
H18B H 0.4573 0.4338 0.9199 0.114 Uiso 1 1 calc R . .
H18C H 0.5337 0.3813 0.8989 0.114 Uiso 1 1 calc R . .
C19 C 0.4186(4) 0.4497(2) 0.83025(15) 0.0351(10) Uani 1 1 d . . .
H19 H 0.4879 0.4580 0.8497 0.042 Uiso 1 1 calc R . .
C20 C 0.3979(4) 0.4844(2) 0.79078(14) 0.0292(9) Uani 1 1 d . . .
C21 C 0.2937(4) 0.4754(2) 0.76221(13) 0.0262(9) Uani 1 1 d . . .
O2 O 0.2685(2) 0.50849(14) 0.72588(9) 0.0258(6) Uani 1 1 d . . .
C22 C 0.4814(4) 0.5330(2) 0.78216(14) 0.0305(10) Uani 1 1 d . . .
H22 H 0.5390 0.5463 0.8054 0.037 Uiso 1 1 calc R . .
N1 N 0.4853(3) 0.56019(17) 0.74593(11) 0.0280(8) Uani 1 1 d . B .
C23 C 0.5714(4) 0.6141(2) 0.74518(15) 0.0354(10) Uani 1 1 d . . .
H23A H 0.6208 0.6171 0.7736 0.042 Uiso 1 1 calc R A 1
H23B H 0.5318 0.6584 0.7392 0.042 Uiso 1 1 calc R A 1
C24 C 0.6460(4) 0.6018(3) 0.71230(16) 0.0421(12) Uani 0.50 1 d P B 1
H24 H 0.6771 0.5545 0.7171 0.051 Uiso 0.50 1 calc PR B 1
O3 O 0.7388(6) 0.6446(4) 0.7146(2) 0.0478(18) Uani 0.50 1 d P B 1
C24' C 0.6460(4) 0.6018(3) 0.71230(16) 0.0421(12) Uani 0.50 1 d P B 2
H24' H 0.6986 0.6421 0.7151 0.051 Uiso 0.50 1 calc PR B 2
O3' O 0.7136(6) 0.5494(3) 0.7223(2) 0.0426(16) Uani 0.50 1 d P B 2
C25 C 0.5824(4) 0.6045(2) 0.66681(14) 0.0356(10) Uani 1 1 d . . .
H25A H 0.5442 0.6495 0.6617 0.043 Uiso 1 1 calc R B 1
H25B H 0.6385 0.6009 0.6476 0.043 Uiso 1 1 calc R B 1
N2 N 0.4961(3) 0.55064(17) 0.65584(11) 0.0274(8) Uani 1 1 d . B .
C26 C 0.4980(4) 0.5165(2) 0.62115(14) 0.0300(9) Uani 1 1 d . . .
H26 H 0.5612 0.5246 0.6075 0.036 Uiso 1 1 calc R B .
C27 C 0.4146(4) 0.4680(2) 0.60137(14) 0.0290(9) Uani 1 1 d . B .
C28 C 0.4362(4) 0.4320(2) 0.56601(14) 0.0354(10) Uani 1 1 d . . .
H28 H 0.5064 0.4394 0.5566 0.042 Uiso 1 1 calc R B .
C29 C 0.3580(4) 0.3857(2) 0.54406(15) 0.0376(11) Uani 1 1 d . B .
C30 C 0.3840(5) 0.3468(3) 0.50492(17) 0.0475(13) Uani 1 1 d . . .
C31 C 0.4854(7) 0.2981(4) 0.5192(2) 0.083(2) Uani 1 1 d . B .
H31A H 0.5022 0.2733 0.4945 0.125 Uiso 1 1 calc R . .
H31B H 0.4658 0.2656 0.5400 0.125 Uiso 1 1 calc R . .
H31C H 0.5527 0.3246 0.5323 0.125 Uiso 1 1 calc R . .
C32 C 0.4183(6) 0.3960(4) 0.47334(19) 0.0693(18) Uani 1 1 d . B .
H32A H 0.4347 0.3707 0.4488 0.104 Uiso 1 1 calc R . .
H32B H 0.4868 0.4211 0.4868 0.104 Uiso 1 1 calc R . .
H32C H 0.3557 0.4282 0.4640 0.104 Uiso 1 1 calc R . .
C33 C 0.2824(6) 0.3058(4) 0.4836(2) 0.092(3) Uani 1 1 d . B .
H33A H 0.3016 0.2817 0.4590 0.138 Uiso 1 1 calc R . .
H33B H 0.2176 0.3365 0.4741 0.138 Uiso 1 1 calc R . .
H33C H 0.2617 0.2726 0.5037 0.138 Uiso 1 1 calc R . .
C34 C 0.2549(4) 0.3774(2) 0.55844(14) 0.0341(10) Uani 1 1 d . . .
H34 H 0.2009 0.3455 0.5442 0.041 Uiso 1 1 calc R B .
C35 C 0.2275(4) 0.4135(2) 0.59230(13) 0.0283(9) Uani 1 1 d . B .
C36 C 0.3076(4) 0.4607(2) 0.61426(13) 0.0271(9) Uani 1 1 d . . .
O4 O 0.2771(2) 0.49739(14) 0.64496(9) 0.0271(6) Uani 1 1 d . B .
C37 C 0.1137(4) 0.4071(2) 0.60719(15) 0.0345(10) Uani 1 1 d . . .
H37A H 0.1285 0.3909 0.6370 0.041 Uiso 1 1 calc R B .
H37B H 0.0787 0.4530 0.6068 0.041 Uiso 1 1 calc R . .
C38 C 0.0291(4) 0.3595(2) 0.58097(14) 0.0308(10) Uani 1 1 d . B .
C39 C -0.0239(4) 0.3779(2) 0.54032(15) 0.0379(11) Uani 1 1 d . . .
H39 H -0.0056 0.4212 0.5300 0.046 Uiso 1 1 calc R B .
C40 C -0.1027(4) 0.3371(3) 0.51328(15) 0.0404(11) Uani 1 1 d . B .
C41 C -0.1564(5) 0.3614(4) 0.46908(19) 0.0673(19) Uani 1 1 d . . .
C42 C -0.105(3) 0.4231(11) 0.4497(10) 0.087(10) Uani 0.40 1 d P B 1
H42A H -0.0245 0.4283 0.4631 0.130 Uiso 0.40 1 calc PR B 1
H42B H -0.1473 0.4645 0.4545 0.130 Uiso 0.40 1 calc PR B 1
H42C H -0.1109 0.4160 0.4190 0.130 Uiso 0.40 1 calc PR B 1
C43 C -0.0979(19) 0.3022(9) 0.4354(4) 0.083(6) Uani 0.40 1 d P B 1
H43A H -0.0142 0.3045 0.4419 0.125 Uiso 0.40 1 calc PR B 1
H43B H -0.1251 0.3142 0.4055 0.125 Uiso 0.40 1 calc PR B 1
H43C H -0.1228 0.2558 0.4406 0.125 Uiso 0.40 1 calc PR B 1
C44 C -0.273(2) 0.356(3) 0.4540(13) 0.27(4) Uani 0.40 1 d P B 1
H44A H -0.2911 0.3763 0.4255 0.405 Uiso 0.40 1 calc PR B 1
H44B H -0.3142 0.3809 0.4731 0.405 Uiso 0.40 1 calc PR B 1
H44C H -0.2953 0.3081 0.4527 0.405 Uiso 0.40 1 calc PR B 1
C42' C -0.0766(16) 0.3890(9) 0.4463(5) 0.078(5) Uani 0.60 1 d PU B 2
H42D H -0.1163 0.4039 0.4182 0.117 Uiso 0.60 1 calc PR B 2
H42E H -0.0198 0.3541 0.4430 0.117 Uiso 0.60 1 calc PR B 2
H42F H -0.0381 0.4281 0.4619 0.117 Uiso 0.60 1 calc PR B 2
C43' C -0.2300(11) 0.4325(6) 0.4800(4) 0.079(4) Uani 0.60 1 d PU B 2
H43D H -0.2880 0.4193 0.4966 0.119 Uiso 0.60 1 calc PR B 2
H43E H -0.2674 0.4537 0.4533 0.119 Uiso 0.60 1 calc PR B 2
H43F H -0.1766 0.4650 0.4964 0.119 Uiso 0.60 1 calc PR B 2
C44' C -0.2475(13) 0.3155(8) 0.4481(4) 0.072(4) Uani 0.60 1 d PU B 2
H44D H -0.2947 0.3013 0.4686 0.108 Uiso 0.60 1 calc PR B 2
H44E H -0.2131 0.2752 0.4374 0.108 Uiso 0.60 1 calc PR B 2
H44F H -0.2952 0.3394 0.4244 0.108 Uiso 0.60 1 calc PR B 2
C45 C -0.1275(4) 0.2743(3) 0.52969(15) 0.0384(11) Uani 1 1 d . . .
H45 H -0.1789 0.2443 0.5123 0.046 Uiso 1 1 calc R B .
C46 C -0.0789(4) 0.2537(2) 0.57120(14) 0.0321(10) Uani 1 1 d . B .
C47 C 0.0020(4) 0.2952(2) 0.59737(13) 0.0286(9) Uani 1 1 d . . .
O5 O 0.0534(2) 0.27612(15) 0.63605(9) 0.0314(7) Uani 1 1 d . B .
C48 C -0.1120(4) 0.1888(2) 0.58562(15) 0.0371(11) Uani 1 1 d . . .
H48 H -0.1528 0.1592 0.5646 0.045 Uiso 1 1 calc R B .
N3 N -0.0922(3) 0.16632(18) 0.62412(12) 0.0351(9) Uani 1 1 d . B .
C49 C -0.1344(5) 0.0968(2) 0.63081(17) 0.0489(13) Uani 1 1 d . . .
H49A H -0.0685 0.0664 0.6412 0.059 Uiso 1 1 calc R B .
H49B H -0.1757 0.0784 0.6034 0.059 Uiso 1 1 calc R . .
C50 C -0.2138(5) 0.0974(3) 0.66280(17) 0.0524(14) Uani 1 1 d . B .
H50 H -0.2489 0.0510 0.6621 0.063 Uiso 1 1 calc R . .
O6 O -0.3066(3) 0.1449(2) 0.65142(14) 0.0622(11) Uani 1 1 d . . .
C51 C -0.1511(6) 0.1088(2) 0.70785(16) 0.0521(15) Uani 1 1 d . . .
H51A H -0.2033 0.0990 0.7279 0.062 Uiso 1 1 calc R B .
H51B H -0.0858 0.0767 0.7142 0.062 Uiso 1 1 calc R . .
N4 N -0.1086(4) 0.17938(19) 0.71423(13) 0.0386(9) Uani 1 1 d . B .
C52 C -0.1361(4) 0.2102(2) 0.74636(15) 0.0386(11) Uani 1 1 d . . .
H52 H -0.1840 0.1861 0.7619 0.046 Uiso 1 1 calc R B .
Cl1 Cl 0.13183(13) 0.13357(7) 0.69457(5) 0.0581(4) Uani 1 1 d . . .
Cl2 Cl 0.31491(11) 0.65600(6) 0.68023(4) 0.0392(3) Uani 1 1 d . . .
O61 O -0.1843(3) 0.28697(16) 0.65679(10) 0.0370(7) Uani 1 1 d . . .
S61 S -0.18015(10) 0.36386(6) 0.65269(4) 0.0395(3) Uani 1 1 d . . .
C61 C -0.2720(6) 0.3980(3) 0.6858(2) 0.0643(17) Uani 1 1 d . . .
H61A H -0.2364 0.3920 0.7157 0.097 Uiso 1 1 calc R . .
H61B H -0.3456 0.3741 0.6801 0.097 Uiso 1 1 calc R . .
H61C H -0.2844 0.4468 0.6797 0.097 Uiso 1 1 calc R . .
C62 C -0.2657(5) 0.3824(3) 0.60262(18) 0.0541(14) Uani 1 1 d . . .
H62A H -0.2267 0.3666 0.5800 0.081 Uiso 1 1 calc R . .
H62B H -0.2782 0.4318 0.6000 0.081 Uiso 1 1 calc R . .
H62C H -0.3395 0.3591 0.6002 0.081 Uiso 1 1 calc R . .
O71 O 0.4584(3) 0.42655(15) 0.70331(10) 0.0338(7) Uani 1 1 d . . .
C71 C 0.3822(4) 0.3766(2) 0.70378(14) 0.0355(11) Uani 1 1 d . . .
H71 H 0.3083 0.3801 0.6866 0.043 Uiso 1 1 calc R . .
N71 N 0.4079(4) 0.3246(2) 0.72691(16) 0.0506(11) Uani 1 1 d . . .
C72 C 0.3161(5) 0.2761(3) 0.7283(2) 0.0666(18) Uani 1 1 d . . .
H72A H 0.2445 0.2938 0.7116 0.100 Uiso 1 1 calc R . .
H72B H 0.3071 0.2696 0.7579 0.100 Uiso 1 1 calc R . .
H72C H 0.3348 0.2324 0.7165 0.100 Uiso 1 1 calc R . .
C73 C 0.5183(6) 0.3114(4) 0.7534(2) 0.077(2) Uani 1 1 d . . .
H73A H 0.5542 0.2722 0.7420 0.115 Uiso 1 1 calc R . .
H73B H 0.5081 0.3012 0.7824 0.115 Uiso 1 1 calc R . .
H73C H 0.5673 0.3517 0.7536 0.115 Uiso 1 1 calc R . .
O81 O -0.3790(10) 0.5491(7) 0.9042(5) 0.120(5) Uani 0.50 1 d PD . .
C81 C -0.3901(16) 0.6127(9) 0.8924(5) 0.123(9) Uani 0.50 1 d PD . .
H81 H -0.4635 0.6253 0.8772 0.050 Uiso 0.50 1 calc P . .
N81 N -0.3227(10) 0.6562(8) 0.8980(5) 0.108(6) Uani 0.50 1 d PD . .
C82 C -0.2075(10) 0.6481(8) 0.9196(4) 0.077(4) Uani 0.50 1 d PD . .
H82A H -0.2069 0.6275 0.9476 0.050 Uiso 0.50 1 calc PR . .
H82B H -0.1701 0.6929 0.9233 0.050 Uiso 0.50 1 calc PR . .
H82C H -0.1662 0.6185 0.9030 0.050 Uiso 0.50 1 calc PR . .
C83 C -0.3675(19) 0.7182(8) 0.8743(4) 0.159(12) Uani 0.50 1 d PD . .
H83A H -0.4503 0.7213 0.8732 0.050 Uiso 0.50 1 calc PR . .
H83B H -0.3520 0.7159 0.8453 0.050 Uiso 0.50 1 calc PR . .
H83C H -0.3301 0.7586 0.8887 0.050 Uiso 0.50 1 calc PR . .
O91 O -0.2010(18) 0.5348(11) 0.6166(9) 0.098(9) Uani 0.50 1 d PD C 1
C91 C -0.1532(14) 0.5936(6) 0.6178(4) 0.060(4) Uani 0.50 1 d PD C 1
H91 H -0.1836 0.6281 0.5981 0.050 Uiso 0.50 1 calc P D 1
N91 N -0.0716(4) 0.6043(3) 0.6436(2) 0.0697(16) Uani 0.50 1 d PD C 1
C92 C -0.018(2) 0.5595(9) 0.6751(6) 0.138(13) Uani 0.50 1 d PD C 1
H92A H -0.0428 0.5693 0.7019 0.050 Uiso 0.50 1 calc PR C 1
H92B H 0.0655 0.5654 0.6789 0.050 Uiso 0.50 1 calc PR C 1
H92C H -0.0376 0.5124 0.6665 0.050 Uiso 0.50 1 calc PR C 1
C93 C -0.0413(15) 0.6805(6) 0.6492(5) 0.076(4) Uani 0.50 1 d PD C 1
H93A H -0.0735 0.7052 0.6231 0.050 Uiso 0.50 1 calc PR C 1
H93B H 0.0421 0.6859 0.6551 0.050 Uiso 0.50 1 calc PR C 1
H93C H -0.0731 0.6990 0.6730 0.050 Uiso 0.50 1 calc PR C 1
O91' O -0.2227(13) 0.5501(11) 0.6093(6) 0.064(5) Uani 0.50 1 d PD E 2
C91' C -0.1169(14) 0.5571(9) 0.6261(5) 0.120(11) Uani 0.50 1 d PD E 2
H91' H -0.0695 0.5188 0.6239 0.050 Uiso 0.50 1 calc P F 2
N91' N -0.0716(4) 0.6043(3) 0.6436(2) 0.0697(16) Uani 0.50 1 d PD E 2
C92' C 0.0317(14) 0.5826(9) 0.6715(5) 0.083(6) Uani 0.50 1 d PD E 2
H92D H 0.0136 0.5685 0.6988 0.050 Uiso 0.50 1 calc PR E 2
H92E H 0.0864 0.6205 0.6760 0.050 Uiso 0.50 1 calc PR E 2
H92F H 0.0653 0.5441 0.6586 0.050 Uiso 0.50 1 calc PR E 2
C93' C -0.1250(13) 0.6690(7) 0.6451(7) 0.087(5) Uani 0.50 1 d PD E 2
H93D H -0.1885 0.6734 0.6209 0.050 Uiso 0.50 1 calc PR E 2
H93E H -0.0690 0.7053 0.6439 0.050 Uiso 0.50 1 calc PR E 2
H93F H -0.1544 0.6729 0.6717 0.050 Uiso 0.50 1 calc PR E 2
C101 C -0.4158(16) 0.1021(10) 0.5341(6) 0.053(5) Uiso 0.30 1 d PD . .
H10A H -0.4923 0.0817 0.5304 0.050 Uiso 0.30 1 calc PR . .
H10B H -0.4204 0.1467 0.5201 0.050 Uiso 0.30 1 calc PR . .
H10C H -0.3852 0.1077 0.5645 0.050 Uiso 0.30 1 calc PR . .
C102 C -0.3424(14) 0.0586(9) 0.5159(6) 0.051(4) Uiso 0.30 1 d PD . .
H10D H -0.3411 0.0137 0.5302 0.050 Uiso 0.30 1 calc PR . .
H10E H -0.3779 0.0515 0.4857 0.050 Uiso 0.30 1 calc PR . .
O101 O -0.2465(9) 0.0756(6) 0.5170(4) 0.044(3) Uiso 0.30 1 d PD . .
C103 C -0.1865(18) 0.0407(12) 0.4985(8) 0.076(6) Uiso 0.30 1 d PD . .
H10F H -0.2199 0.0418 0.4678 0.050 Uiso 0.30 1 calc PR . .
H10G H -0.1909 -0.0071 0.5081 0.050 Uiso 0.30 1 calc PR . .
C104 C -0.069(2) 0.059(2) 0.5033(13) 0.150(15) Uiso 0.30 1 d PD . .
H10H H -0.0304 0.0263 0.4873 0.050 Uiso 0.30 1 calc PR . .
H10I H -0.0338 0.0568 0.5335 0.050 Uiso 0.30 1 calc PR . .
H10J H -0.0625 0.1049 0.4924 0.050 Uiso 0.30 1 calc PR . .
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O1 Mn1 O5 87.85(13) . . ?
O1 Mn1 N3 171.38(15) . . ?
O5 Mn1 N3 88.63(14) . . ?
O1 Mn1 N4 89.97(14) . . ?
O5 Mn1 N4 172.00(15) . . ?
N3 Mn1 N4 92.45(16) . . ?
O1 Mn1 O61 89.56(13) . . ?
O5 Mn1 O61 91.43(12) . . ?
N3 Mn1 O61 82.66(14) . . ?
N4 Mn1 O61 80.86(14) . . ?
O1 Mn1 Cl1 98.63(11) . . ?
O5 Mn1 Cl1 100.10(10) . . ?
N3 Mn1 Cl1 89.73(11) . . ?
N4 Mn1 Cl1 87.84(12) . . ?
O61 Mn1 Cl1 166.05(9) . . ?
O4 Mn2 O2 88.12(12) . . ?
O4 Mn2 N1 170.59(13) . . ?
O2 Mn2 N1 88.41(13) . . ?
O4 Mn2 N2 90.23(13) . . ?
O2 Mn2 N2 172.28(13) . . ?
N1 Mn2 N2 92.05(14) . . ?
O4 Mn2 O71 86.97(12) . . ?
O2 Mn2 O71 88.12(11) . . ?
N1 Mn2 O71 84.18(13) . . ?
N2 Mn2 O71 84.26(12) . . ?
O4 Mn2 Cl2 97.90(9) . . ?
O2 Mn2 Cl2 98.36(9) . . ?
N1 Mn2 Cl2 91.25(10) . . ?
N2 Mn2 Cl2 89.34(10) . . ?
O71 Mn2 Cl2 171.98(9) . . ?
C1 O1 Mn1 126.8(3) . . ?
O1 C1 C10 119.7(4) . . ?
O1 C1 C2 122.3(4) . . ?
C10 C1 C2 118.0(4) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 C52 117.4(4) . . ?
C1 C2 C52 122.2(4) . . ?
C4 C3 C2 122.2(4) . . ?
C3 C4 C9 116.4(4) . . ?
C3 C4 C5 123.6(4) . . ?
C9 C4 C5 120.0(4) . . ?
C8 C5 C6 110.2(6) . . ?
C8 C5 C4 109.8(4) . . ?
C6 C5 C4 111.3(4) . . ?
C8 C5 C7 109.9(6) . . ?
C6 C5 C7 106.9(5) . . ?
C4 C5 C7 108.6(5) . . ?
C10 C9 C4 123.6(4) . . ?
C9 C10 C1 119.3(4) . . ?
C9 C10 C11 120.0(4) . . ?
C1 C10 C11 120.7(4) . . ?
C10 C11 C12 114.0(4) . . ?
C13 C12 C21 119.2(4) . . ?
C13 C12 C11 123.4(4) . . ?
C21 C12 C11 117.4(4) . . ?
C12 C13 C14 123.4(4) . . ?
C19 C14 C13 117.1(4) . . ?
C19 C14 C15 124.0(5) . . ?
C13 C14 C15 118.9(4) . . ?
C18 C15 C16 109.7(6) . . ?
C18 C15 C17 108.0(5) . . ?
C16 C15 C17 109.6(5) . . ?
C18 C15 C14 111.2(5) . . ?
C16 C15 C14 108.8(5) . . ?
C17 C15 C14 109.5(4) . . ?
C14 C19 C20 121.5(4) . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 C22 120.9(4) . . ?
C19 C20 C22 118.5(4) . . ?
O2 C21 C20 122.7(4) . . ?
O2 C21 C12 118.9(4) . . ?
C20 C21 C12 118.4(4) . . ?
C21 O2 Mn2 125.2(3) . . ?
N1 C22 C20 126.1(4) . . ?
C22 N1 C23 116.9(4) . . ?
C22 N1 Mn2 123.1(3) . . ?
C23 N1 Mn2 120.0(3) . . ?
N1 C23 C24 113.3(4) . . ?
O3 C24 C25 106.5(5) . . ?
O3 C24 C23 115.7(5) . . ?
C25 C24 C23 114.2(4) . . ?
N2 C25 C24 114.1(4) . . ?
C26 N2 C25 116.8(4) . . ?
C26 N2 Mn2 122.5(3) . . ?
C25 N2 Mn2 120.6(3) . . ?
N2 C26 C27 126.7(4) . . ?
C28 C27 C36 119.7(4) . . ?
C28 C27 C26 118.4(4) . . ?
C36 C27 C26 121.6(4) . . ?
C29 C28 C27 122.1(4) . . ?
C28 C29 C34 117.0(4) . . ?
C28 C29 C30 121.0(4) . . ?
C34 C29 C30 122.0(4) . . ?
C33 C30 C32 109.3(6) . . ?
C33 C30 C31 108.9(6) . . ?
C32 C30 C31 107.5(5) . . ?
C33 C30 C29 111.5(4) . . ?
C32 C30 C29 110.3(5) . . ?
C31 C30 C29 109.1(5) . . ?
C35 C34 C29 123.2(4) . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 C37 123.8(4) . . ?
C36 C35 C37 117.0(4) . . ?
O4 C36 C27 123.1(4) . . ?
O4 C36 C35 118.2(4) . . ?
C27 C36 C35 118.6(4) . . ?
C36 O4 Mn2 126.6(3) . . ?
C38 C37 C35 114.7(4) . . ?
C39 C38 C47 118.8(4) . . ?
C39 C38 C37 120.2(4) . . ?
C47 C38 C37 121.0(4) . . ?
C38 C39 C40 124.6(4) . . ?
C45 C40 C39 115.8(4) . . ?
C45 C40 C41 123.2(5) . . ?
C39 C40 C41 121.0(5) . . ?
C44 C41 C42' 125.0(15) . . ?
C44 C41 C44' 36(3) . . ?
C42' C41 C44' 120.6(11) . . ?
C44 C41 C40 121.7(13) . . ?
C42' C41 C40 113.3(8) . . ?
C44' C41 C40 112.4(7) . . ?
C44 C41 C42 111(2) . . ?
C42' C41 C42 29.8(13) . . ?
C44' C41 C42 127.7(12) . . ?
C40 C41 C42 119.6(11) . . ?
C44 C41 C43' 67(3) . . ?
C42' C41 C43' 102.3(10) . . ?
C44' C41 C43' 103.3(8) . . ?
C40 C41 C43' 101.9(6) . . ?
C42 C41 C43' 72.5(13) . . ?
C44 C41 C43 102(3) . . ?
C42' C41 C43 64.3(10) . . ?
C44' C41 C43 70.6(10) . . ?
C40 C41 C43 102.3(7) . . ?
C42 C41 C43 92.2(14) . . ?
C43' C41 C43 155.5(7) . . ?
C40 C45 C46 122.1(4) . . ?
C45 C46 C47 120.7(4) . . ?
C45 C46 C48 118.0(4) . . ?
C47 C46 C48 121.2(4) . . ?
O5 C47 C46 122.5(4) . . ?
O5 C47 C38 119.7(4) . . ?
C46 C47 C38 117.8(4) . . ?
C47 O5 Mn1 124.7(3) . . ?
N3 C48 C46 126.8(4) . . ?
C48 N3 C49 116.5(4) . . ?
C48 N3 Mn1 122.5(3) . . ?
C49 N3 Mn1 120.9(3) . . ?
N3 C49 C50 111.1(4) . . ?
O6 C50 C51 111.5(5) . . ?
O6 C50 C49 112.3(4) . . ?
C51 C50 C49 112.7(5) . . ?
N4 C51 C50 111.4(4) . . ?
C52 N4 C51 114.8(4) . . ?
C52 N4 Mn1 123.1(3) . . ?
C51 N4 Mn1 122.0(3) . . ?
N4 C52 C2 126.3(4) . . ?
S61 O61 Mn1 120.42(18) . . ?
O61 S61 C62 105.1(2) . . ?
O61 S61 C61 106.7(3) . . ?
C62 S61 C61 98.5(3) . . ?
C71 O71 Mn2 113.5(2) . . ?
N71 C71 O71 120.5(4) . . ?
C71 N71 C73 125.6(5) . . ?
C71 N71 C72 116.3(5) . . ?
C73 N71 C72 118.0(5) . . ?
N81 C81 O81 128.9(18) . . ?
C81 N81 C82 124.6(16) . . ?
C81 N81 C83 110.6(14) . . ?
C82 N81 C83 124.3(13) . . ?
N91 C91 O91 119.1(15) . . ?
C91 N91 C92 127.3(11) . . ?
C91 N91 C93 113.7(9) . . ?
C92 N91 C93 117.2(11) . . ?
O101 C102 C101 118.9(17) . . ?
C102 O101 C103 118.5(18) . . ?
O101 C103 C104 117(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.881(3) . ?
Mn1 O5 1.892(3) . ?
Mn1 N3 2.033(4) . ?
Mn1 N4 2.036(4) . ?
Mn1 O61 2.318(3) . ?
Mn1 Cl1 2.5073(14) . ?
Mn2 O4 1.876(3) . ?
Mn2 O2 1.892(3) . ?
Mn2 N1 2.026(4) . ?
Mn2 N2 2.027(4) . ?
Mn2 O71 2.349(3) . ?
Mn2 Cl2 2.4792(12) . ?
O1 C1 1.327(5) . ?
C1 C10 1.403(6) . ?
C1 C2 1.418(6) . ?
C2 C3 1.405(7) . ?
C2 C52 1.450(7) . ?
C3 C4 1.375(7) . ?
C4 C9 1.406(6) . ?
C4 C5 1.531(7) . ?
C5 C8 1.499(9) . ?
C5 C6 1.525(8) . ?
C5 C7 1.552(9) . ?
C9 C10 1.390(6) . ?
C10 C11 1.510(6) . ?
C11 C12 1.523(6) . ?
C12 C13 1.382(6) . ?
C12 C21 1.414(6) . ?
C13 C14 1.409(7) . ?
C14 C19 1.376(6) . ?
C14 C15 1.535(7) . ?
C15 C18 1.514(8) . ?
C15 C16 1.523(9) . ?
C15 C17 1.529(8) . ?
C19 C20 1.415(6) . ?
C20 C21 1.409(6) . ?
C20 C22 1.440(6) . ?
C21 O2 1.317(5) . ?
C22 N1 1.284(6) . ?
N1 C23 1.474(5) . ?
C23 C24 1.516(7) . ?
C24 O3 1.376(8) . ?
C24 C25 1.512(7) . ?
C25 N2 1.469(5) . ?
N2 C26 1.300(6) . ?
C26 C27 1.435(6) . ?
C27 C28 1.397(6) . ?
C27 C36 1.416(6) . ?
C28 C29 1.392(7) . ?
C29 C34 1.397(6) . ?
C29 C30 1.546(6) . ?
C30 C33 1.505(8) . ?
C30 C32 1.507(8) . ?
C30 C31 1.538(9) . ?
C34 C35 1.382(6) . ?
C35 C36 1.417(6) . ?
C35 C37 1.521(6) . ?
C36 O4 1.322(5) . ?
C37 C38 1.508(6) . ?
C38 C39 1.385(6) . ?
C38 C47 1.425(6) . ?
C39 C40 1.401(7) . ?
C40 C45 1.391(7) . ?
C40 C41 1.517(7) . ?
C41 C44 1.38(3) . ?
C41 C42' 1.408(18) . ?
C41 C44' 1.470(15) . ?
C41 C42 1.54(3) . ?
C41 C43' 1.715(15) . ?
C41 C43 1.808(18) . ?
C45 C46 1.406(6) . ?
C46 C47 1.410(6) . ?
C46 C48 1.432(6) . ?
C47 O5 1.329(5) . ?
C48 N3 1.289(6) . ?
N3 C49 1.481(6) . ?
C49 C50 1.516(8) . ?
C50 O6 1.439(7) . ?
C50 C51 1.512(8) . ?
C51 N4 1.474(6) . ?
N4 C52 1.286(6) . ?
O61 S61 1.514(3) . ?
S61 C62 1.770(5) . ?
S61 C61 1.787(6) . ?
O71 C71 1.336(6) . ?
C71 N71 1.262(6) . ?
N71 C73 1.448(7) . ?
N71 C72 1.455(7) . ?
O81 C81 1.301(16) . ?
C81 N81 1.161(17) . ?
N81 C82 1.425(14) . ?
N81 C83 1.478(16) . ?
O91 C91 1.282(17) . ?
C91 N91 1.170(13) . ?
N91 C92 1.400(14) . ?
N91 C93 1.539(12) . ?
O91' C91' 1.280(18) . ?
C101 C102 1.42(2) . ?
C102 O101 1.183(17) . ?
O101 C103 1.219(18) . ?
C103 C104 1.42(3) . ?
