#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007526.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_7007526
loop_
_publ_author_name
'Wu, Chuan-De'
'Lin, Wenbin'
_publ_section_title
;
 Homochiral porous solids based on 1D coordination polymers built from
 46-membered macrocycles.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4563
_journal_page_last               4569
_journal_paper_doi               10.1039/b606817k
_journal_year                    2006
_chemical_formula_sum            'C84.5 H90 Cl2 Mn N7 O18'
_chemical_formula_weight         1617.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 106.090(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.7484(12)
_cell_length_b                   12.4528(4)
_cell_length_c                   19.8531(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      1.94
_cell_volume                     9917.0(5)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45100
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Light pink'
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         13790
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_gt           0.1362
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0714P)²+86.8380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2852
_refine_ls_wR_factor_ref         0.3294
_reflns_number_gt                7097
_reflns_number_total             13790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606817k.txt
_cod_data_source_block           new6
_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_sg_symbol_H-M      C2
_cod_original_formula_sum        'C84.50 H90 Cl2 Mn N7 O18'
_cod_database_code               7007526
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.2175
#END Tags that were not found in dictionaries
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'
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 0.36313(6) 1.3305(2) 0.61089(10) 0.1013(7) Uani 1 1 d . . .
O1 O 0.1773(3) 0.6610(8) 1.0253(5) 0.125(4) Uani 1 1 d . . .
O2 O 0.1319(3) 0.8510(11) 0.9556(6) 0.136(4) Uani 1 1 d . . .
O5 O 0.3219(2) 1.4498(8) 0.6006(4) 0.106(3) Uani 1 1 d . . .
O3 O 0.5164(3) 2.0753(9) 1.2194(5) 0.131(4) Uani 1 1 d . . .
O4 O 0.5697(3) 1.9120(9) 1.2026(5) 0.109(3) Uani 1 1 d . . .
N1 N 0.3352(3) 1.2450(9) 1.5092(6) 0.097(3) Uani 1 1 d . . .
N2 N 0.3375(3) 1.2329(9) 0.6732(5) 0.088(3) Uani 1 1 d . . .
N3 N 0.3854(4) 1.4402(12) 1.5459(7) 0.120(4) Uani 1 1 d . . .
N4 N 0.3925(4) 1.4164(12) 0.7072(6) 0.130(5) Uani 1 1 d . . .
N5 N 0.4019(3) 1.2069(12) 0.6283(7) 0.139(6) Uani 1 1 d . . .
C1 C 0.3529(4) 1.2035(16) 1.4637(7) 0.119(6) Uani 1 1 d . . .
H1A H 0.3765 1.2080 1.4748 0.143 Uiso 1 1 calc R . .
C2 C 0.3350(5) 1.1578(14) 1.4045(8) 0.123(6) Uani 1 1 d . . .
H2A H 0.3466 1.1353 1.3720 0.148 Uiso 1 1 calc R . .
C3 C 0.3012(4) 1.1407(11) 1.3868(8) 0.093(4) Uani 1 1 d . . .
C4 C 0.2853(4) 1.1785(11) 1.4297(8) 0.092(4) Uani 1 1 d . . .
H4A H 0.2618 1.1720 1.4191 0.111 Uiso 1 1 calc R . .
C5 C 0.3039(4) 1.2302(12) 1.4936(8) 0.103(5) Uani 1 1 d . . .
H5A H 0.2922 1.2543 1.5255 0.124 Uiso 1 1 calc R . .
C6 C 0.2872(5) 1.0807(14) 1.3162(10) 0.123(6) Uani 1 1 d D . .
H6A H 0.3016 1.0461 1.2934 0.148 Uiso 1 1 calc R . .
C7 C 0.2568(5) 1.0797(15) 1.2908(10) 0.139(7) Uani 1 1 d D . .
H7A H 0.2423 1.1172 1.3120 0.167 Uiso 1 1 calc R . .
C8 C 0.2429(6) 1.0120(16) 1.2205(8) 0.171(14) Uani 1 1 d D . .
C9 C 0.2113(7) 1.0288(16) 1.2009(10) 0.174(11) Uani 1 1 d D . .
H9A H 0.2021 1.0739 1.2294 0.208 Uiso 1 1 calc R . .
C10 C 0.1879(7) 0.9826(13) 1.1365(8) 0.136(7) Uani 1 1 d D . .
C11 C 0.1520(8) 0.990(3) 1.1173(15) 0.211(12) Uani 1 1 d . . .
H11A H 0.1411 1.0260 1.1469 0.253 Uiso 1 1 calc R . .
C12 C 0.1325(5) 0.9411(18) 1.0514(14) 0.156(7) Uani 1 1 d . . .
H12A H 0.1090 0.9484 1.0355 0.187 Uiso 1 1 calc R . .
C13 C 0.1487(7) 0.8886(15) 1.0164(9) 0.134(7) Uani 1 1 d . . .
C14 C 0.1836(5) 0.8790(10) 1.0311(6) 0.091(4) Uani 1 1 d . . .
C15 C 0.2041(5) 0.9267(11) 1.0952(7) 0.102(5) Uani 1 1 d . . .
C16 C 0.2378(5) 0.9026(12) 1.1220(8) 0.104(5) Uani 1 1 d . . .
H16A H 0.2483 0.8539 1.0981 0.125 Uiso 1 1 calc R . .
C17 C 0.2548(5) 0.9479(15) 1.1806(7) 0.129(7) Uani 1 1 d D . .
H17A H 0.2780 0.9330 1.1957 0.155 Uiso 1 1 calc R . .
C18 C 0.0977(7) 0.859(2) 0.9437(12) 0.191(11) Uani 1 1 d D . .
H18A H 0.0905 0.9348 0.9369 0.229 Uiso 1 1 calc R . .
H18B H 0.0909 0.8296 0.9840 0.229 Uiso 1 1 calc R . .
C19 C 0.0821(11) 0.795(4) 0.8785(15) 0.42(3) Uani 1 1 d D . .
H19A H 0.0580 0.7885 0.8722 0.635 Uiso 1 1 calc R . .
H19B H 0.0920 0.7226 0.8831 0.635 Uiso 1 1 calc R . .
H19C H 0.0861 0.8307 0.8377 0.635 Uiso 1 1 calc R . .
C20 C 0.1381(8) 0.547(2) 1.027(3) 0.37(3) Uani 1 1 d . . .
H20A H 0.1282 0.4757 1.0179 0.558 Uiso 1 1 calc R . .
H20B H 0.1221 0.6012 1.0020 0.558 Uiso 1 1 calc R . .
H20C H 0.1435 0.5620 1.0779 0.558 Uiso 1 1 calc R . .
C21 C 0.1643(7) 0.5517(15) 1.0077(13) 0.180(10) Uani 1 1 d . . .
H21A H 0.1592 0.5388 0.9566 0.216 Uiso 1 1 calc R . .
H21B H 0.1807 0.4975 1.0326 0.216 Uiso 1 1 calc R . .
C22 C 0.1944(4) 0.7008(13) 0.9817(8) 0.113(5) Uani 1 1 d . . .
C23 C 0.2086(7) 0.6459(14) 0.9345(10) 0.159(9) Uani 1 1 d . . .
H23A H 0.2036 0.5715 0.9284 0.191 Uiso 1 1 calc R . .
C24 C 0.2267(6) 0.6830(18) 0.9001(11) 0.154(8) Uani 1 1 d . . .
H24A H 0.2380 0.6375 0.8758 0.184 Uiso 1 1 calc R . .
C25 C 0.2298(4) 0.7996(16) 0.8988(7) 0.115(6) Uani 1 1 d . . .
C26 C 0.2454(5) 0.837(2) 0.8527(10) 0.154(7) Uani 1 1 d . . .
H26A H 0.2516 0.7920 0.8197 0.185 Uiso 1 1 calc R . .
C27 C 0.2521(6) 0.955(3) 0.8578(9) 0.147(9) Uani 1 1 d . . .
C28 C 0.2419(6) 1.0120(13) 0.8982(12) 0.134(7) Uani 1 1 d . . .
H28A H 0.2471 1.0865 0.9008 0.161 Uiso 1 1 calc R . .
C29 C 0.2223(4) 0.9692(13) 0.9423(8) 0.113(5) Uani 1 1 d . . .
H29A H 0.2128 1.0161 0.9693 0.136 Uiso 1 1 calc R . .
C30 C 0.2178(4) 0.8634(11) 0.9443(7) 0.087(4) Uani 1 1 d . . .
C31 C 0.1996(4) 0.8178(13) 0.9862(6) 0.097(4) Uani 1 1 d . . .
C32 C 0.2701(6) 0.9925(18) 0.8052(11) 0.198(13) Uani 1 1 d D . .
H32A H 0.2738 0.9432 0.7717 0.237 Uiso 1 1 calc R . .
C33 C 0.2801(6) 1.0893(16) 0.8054(10) 0.162(10) Uani 1 1 d D . .
H33A H 0.2742 1.1405 0.8354 0.194 Uiso 1 1 calc R . .
C34 C 0.3304(3) 1.1265(10) 0.6670(7) 0.082(4) Uani 1 1 d . . .
H34A H 0.3383 1.0876 0.6337 0.098 Uiso 1 1 calc R . .
C35 C 0.3134(4) 1.0714(12) 0.7032(8) 0.097(5) Uani 1 1 d . . .
H35A H 0.3086 0.9974 0.6939 0.116 Uiso 1 1 calc R . .
C36 C 0.3025(4) 1.1257(14) 0.7564(9) 0.096(5) Uani 1 1 d . . .
C37 C 0.3091(4) 1.2287(15) 0.7672(7) 0.116(5) Uani 1 1 d . . .
H37A H 0.3034 1.2656 0.8041 0.139 Uiso 1 1 calc R . .
C38 C 0.3247(5) 1.2822(12) 0.7236(9) 0.127(6) Uani 1 1 d . . .
H38A H 0.3269 1.3579 0.7284 0.152 Uiso 1 1 calc R . .
C39 C 0.4180(5) 1.4233(13) 1.5484(7) 0.117(5) Uani 1 1 d . . .
H39A H 0.4303 1.3693 1.5784 0.140 Uiso 1 1 calc R . .
C40 C 0.4352(5) 1.4900(16) 1.5036(9) 0.121(5) Uani 1 1 d . . .
H40A H 0.4582 1.4836 1.5069 0.146 Uiso 1 1 calc R . .
C41 C 0.4145(5) 1.5588(14) 1.4590(9) 0.106(5) Uani 1 1 d . . .
C42 C 0.3826(6) 1.5652(18) 1.4581(9) 0.146(7) Uani 1 1 d . . .
H42A H 0.3693 1.6148 1.4259 0.175 Uiso 1 1 calc R . .
C43 C 0.3672(4) 1.5085(16) 1.4983(8) 0.131(7) Uani 1 1 d . . .
H43A H 0.3440 1.5170 1.4928 0.158 Uiso 1 1 calc R . .
C44 C 0.4276(5) 1.6311(18) 1.4086(9) 0.140(7) Uani 1 1 d . . .
H44A H 0.4130 1.6776 1.3764 0.168 Uiso 1 1 calc R . .
C45 C 0.4598(4) 1.6261(15) 1.4118(8) 0.120(6) Uani 1 1 d . . .
H45A H 0.4739 1.5799 1.4451 0.144 Uiso 1 1 calc R . .
C46 C 0.4742(5) 1.6912(14) 1.3645(7) 0.106(5) Uani 1 1 d . . .
C47 C 0.5080(4) 1.6985(13) 1.3824(7) 0.106(5) Uani 1 1 d . . .
H47A H 0.5209 1.6660 1.4245 0.127 Uiso 1 1 calc R . .
C48 C 0.5245(4) 1.7552(13) 1.3381(6) 0.102(5) Uani 1 1 d . . .
C49 C 0.5593(4) 1.7613(12) 1.3538(7) 0.099(4) Uani 1 1 d . . .
H49A H 0.5726 1.7276 1.3950 0.118 Uiso 1 1 calc R . .
C50 C 0.5742(4) 1.8144(13) 1.3112(7) 0.105(4) Uani 1 1 d . . .
H50A H 0.5979 1.8193 1.3232 0.126 Uiso 1 1 calc R . .
C51 C 0.5544(3) 1.8634(9) 1.2479(6) 0.073(3) Uani 1 1 d . . .
C52 C 0.5209(4) 1.8580(10) 1.2307(6) 0.075(3) Uani 1 1 d . . .
C53 C 0.5044(3) 1.8080(12) 1.2756(6) 0.088(4) Uani 1 1 d . . .
C54 C 0.4707(3) 1.7988(13) 1.2610(7) 0.109(6) Uani 1 1 d . . .
H54A H 0.4570 1.8335 1.2206 0.131 Uiso 1 1 calc R . .
C55 C 0.4549(4) 1.7373(17) 1.3057(8) 0.130(6) Uani 1 1 d . . .
H55A H 0.4314 1.7298 1.2934 0.156 Uiso 1 1 calc R . .
C56 C 0.5972(5) 1.9761(17) 1.2258(9) 0.144(7) Uani 1 1 d . . .
H56A H 0.5946 2.0224 1.2644 0.172 Uiso 1 1 calc R . .
H56B H 0.6172 1.9307 1.2442 0.172 Uiso 1 1 calc R . .
C57 C 0.6014(5) 2.0378(19) 1.1729(11) 0.168(9) Uani 1 1 d . . .
H57A H 0.6209 2.0839 1.1903 0.252 Uiso 1 1 calc R . .
H57B H 0.5815 2.0826 1.1548 0.252 Uiso 1 1 calc R . .
H57C H 0.6046 1.9918 1.1353 0.252 Uiso 1 1 calc R . .
C58 C 0.4784(8) 2.129(3) 1.2642(17) 0.32(2) Uani 1 1 d D . .
H58A H 0.4669 2.1873 1.2814 0.475 Uiso 1 1 calc R . .
H58B H 0.4864 2.0761 1.3015 0.475 Uiso 1 1 calc R . .
H58C H 0.4629 2.0947 1.2238 0.475 Uiso 1 1 calc R . .
C59 C 0.5085(6) 2.176(2) 1.2418(15) 0.204(11) Uani 1 1 d D . .
H59A H 0.5019 2.2293 1.2035 0.245 Uiso 1 1 calc R . .
H59B H 0.5262 2.2055 1.2816 0.245 Uiso 1 1 calc R . .
C60 C 0.4985(4) 2.0175(14) 1.1610(9) 0.121(6) Uani 1 1 d . . .
C61 C 0.4820(5) 2.0636(16) 1.0945(11) 0.147(7) Uani 1 1 d . . .
H61A H 0.4825 2.1396 1.0906 0.176 Uiso 1 1 calc R . .
C62 C 0.4667(5) 2.0106(14) 1.0399(8) 0.115(6) Uani 1 1 d . . .
H62A H 0.4548 2.0474 0.9986 0.138 Uiso 1 1 calc R . .
C63 C 0.4675(3) 1.9061(11) 1.0411(7) 0.081(4) Uani 1 1 d . . .
C64 C 0.4519(3) 1.8436(13) 0.9806(6) 0.084(3) Uani 1 1 d . . .
H64A H 0.4404 1.8800 0.9388 0.100 Uiso 1 1 calc R . .
C65 C 0.4527(3) 1.7311(13) 0.9800(6) 0.084(4) Uani 1 1 d . . .
C66 C 0.4691(3) 1.6761(11) 1.0454(6) 0.075(3) Uani 1 1 d . . .
H66A H 0.4685 1.5999 1.0478 0.090 Uiso 1 1 calc R . .
C67 C 0.4851(3) 1.7331(10) 1.1021(6) 0.067(3) Uani 1 1 d . . .
H67A H 0.4977 1.6961 1.1427 0.080 Uiso 1 1 calc R . .
C68 C 0.4837(3) 1.8494(11) 1.1033(5) 0.068(3) Uani 1 1 d . . .
C69 C 0.5003(3) 1.9122(12) 1.1626(6) 0.081(4) Uani 1 1 d . . .
C70 C 0.4378(3) 1.6754(13) 0.9150(7) 0.090(4) Uani 1 1 d . . .
H70A H 0.4265 1.7181 0.8759 0.108 Uiso 1 1 calc R . .
C71 C 0.4383(3) 1.5719(15) 0.9050(7) 0.103(5) Uani 1 1 d . . .
H71A H 0.4475 1.5284 0.9450 0.123 Uiso 1 1 calc R . .
C72 C 0.4091(5) 1.3528(17) 0.7681(11) 0.194(11) Uani 1 1 d . . .
H72A H 0.4101 1.2768 0.7650 0.233 Uiso 1 1 calc R . .
C73 C 0.4238(5) 1.4062(14) 0.8323(7) 0.149(8) Uani 1 1 d . . .
H73A H 0.4326 1.3651 0.8736 0.179 Uiso 1 1 calc R . .
C74 C 0.4256(4) 1.5156(13) 0.8359(8) 0.121(6) Uani 1 1 d . . .
C75 C 0.4092(4) 1.5718(14) 0.7703(8) 0.118(6) Uani 1 1 d . . .
H75A H 0.4086 1.6481 0.7696 0.142 Uiso 1 1 calc R . .
C76 C 0.3955(4) 1.5192(14) 0.7139(7) 0.112(6) Uani 1 1 d . . .
H76A H 0.3868 1.5606 0.6727 0.135 Uiso 1 1 calc R . .
C77 C 0.4333(19) 1.121(5) 0.639(4) 0.54(5) Uiso 1 1 d D . .
C78 C 0.4510(12) 1.040(4) 0.611(3) 0.39(3) Uiso 1 1 d D . .
H78A H 0.4537 0.9751 0.6399 0.581 Uiso 1 1 calc R . .
H78B H 0.4730 1.0672 0.6105 0.581 Uiso 1 1 calc R . .
H78C H 0.4382 1.0220 0.5626 0.581 Uiso 1 1 calc R . .
Cl1 Cl 0.18086(17) 1.2437(5) 0.3535(5) 0.164(2) Uani 1 1 d . . .
O6 O 0.1624(5) 1.314(3) 0.356(3) 0.65(5) Uani 1 1 d . . .
O7 O 0.1990(6) 1.2867(15) 0.3144(12) 0.270(11) Uani 1 1 d D . .
Cl2 Cl 0.0000 1.8305(5) 1.0000 0.181(3) Uani 1 2 d S . .
O8 O 0.1972(6) 1.1971(19) 0.4098(12) 0.290(12) Uani 1 1 d D . .
O9 O 0.1714(10) 1.132(4) 0.3120(18) 0.35(2) Uiso 1 1 d D . .
O10 O 0.0285(3) 1.7670(9) 1.0305(10) 0.194(7) Uani 1 1 d . . .
O11 O -0.0118(4) 1.8968(15) 1.0489(8) 0.200(6) Uiso 1 1 d . . .
Cl3 Cl 0.2513(4) 1.4756(13) 0.4575(8) 0.241 Uiso 0.50 1 d PD . .
O12 O 0.2738(6) 1.5378(19) 0.4423(14) 0.201(12) Uiso 0.50 1 d PD . .
O13 O 0.2594(6) 1.4383(19) 0.5241(9) 0.173(10) Uiso 0.50 1 d PD . .
O14 O 0.2204(5) 1.512(2) 0.4361(14) 0.207 Uiso 0.50 1 d PD . .
O15 O 0.2526(6) 1.3795(17) 0.4190(12) 0.207 Uiso 0.50 1 d PD . .
O101 O 0.336(3) 1.384(10) 0.285(5) 0.22(5) Uiso 0.25 1 d P . .
O102 O 0.0257(13) 0.449(4) 0.525(3) 0.167(18) Uiso 0.25 1 d P . .
O103 O -0.0088(13) 0.783(4) 0.448(2) 0.21(2) Uiso 0.50 1 d P . .
O104 O 0.2427(11) 1.295(3) 0.613(2) 0.21(2) Uiso 0.50 1 d PD . .
N6 N 0.1373(16) 0.811(5) 0.744(3) 0.22(3) Uiso 0.50 1 d PD . .
N7 N 0.1614(19) 1.315(7) 0.692(4) 0.28(4) Uiso 0.50 1 d P . .
O18 O 0.3154(5) 0.7600(18) 0.0500(12) 0.266(9) Uiso 1 1 d . . .
O16 O 0.3781(8) 0.978(3) 0.5572(16) 0.191(11) Uiso 0.50 1 d P . .
O17 O 0.0083(8) 1.003(3) 0.7659(17) 0.256(14) Uiso 1 1 d D . .
N8 N 0.3932(9) 0.858(4) 0.112(2) 0.196(14) Uiso 0.50 1 d P . .
C81 C 0.1340(12) 0.618(4) 0.773(2) 0.185(17) Uiso 0.50 1 d PD . .
C82 C 0.1240(11) 0.720(4) 0.732(2) 0.167(15) Uiso 0.50 1 d PD . .
C83 C 0.1679(10) 1.233(4) 0.723(2) 0.157(15) Uiso 0.50 1 d PD . .
C84 C 0.1995(17) 1.239(10) 0.705(4) 0.35(6) Uiso 0.50 1 d PD . .
C85 C 0.3535(14) 0.891(5) 0.510(3) 0.21(2) Uiso 0.50 1 d P . .
C86 C 0.0002(9) 0.945(3) 0.6983(19) 0.294(16) Uiso 1 1 d D . .
C87 C 0.3230(9) 0.764(3) -0.022(2) 0.324(19) Uiso 1 1 d D . .
C89 C 0.3897(10) 0.747(6) 0.084(3) 0.23(2) Uiso 0.50 1 d PD . .
C88 C 0.3960(11) 0.649(4) 0.115(2) 0.173(16) Uiso 0.50 1 d P . .
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
_geom_angle_publ_flag
N5 Mn1 N2 88.7(4) . . ?
N5 Mn1 N4 89.8(5) . . ?
N2 Mn1 N4 91.2(4) . . ?
N5 Mn1 O5 174.9(4) . . ?
N2 Mn1 O5 86.4(4) . . ?
N4 Mn1 O5 89.2(5) . . ?
N5 Mn1 N3 96.5(5) . 1_554 ?
N2 Mn1 N3 174.8(6) . 1_554 ?
N4 Mn1 N3 89.1(5) . 1_554 ?
O5 Mn1 N3 88.5(5) . 1_554 ?
N5 Mn1 N1 89.2(5) . 1_554 ?
N2 Mn1 N1 91.8(4) . 1_554 ?
N4 Mn1 N1 176.9(5) . 1_554 ?
O5 Mn1 N1 92.1(4) . 1_554 ?
N3 Mn1 N1 88.1(5) 1_554 1_554 ?
C22 O1 C21 114.2(14) . . ?
C13 O2 C18 113.5(17) . . ?
C59 O3 C60 127.5(16) . . ?
C56 O4 C51 122.3(12) . . ?
C5 N1 C1 118.3(13) . . ?
C5 N1 Mn1 121.3(11) . 1_556 ?
C1 N1 Mn1 120.3(11) . 1_556 ?
C34 N2 C38 112.2(12) . . ?
C34 N2 Mn1 127.8(10) . . ?
C38 N2 Mn1 119.9(9) . . ?
C43 N3 C39 119.1(15) . . ?
C43 N3 Mn1 123.2(12) . 1_556 ?
C39 N3 Mn1 116.9(12) . 1_556 ?
C76 N4 C72 116.4(14) . . ?
C76 N4 Mn1 125.3(10) . . ?
C72 N4 Mn1 118.2(11) . . ?
C77 N5 Mn1 175(3) . . ?
C2 C1 N1 117.1(16) . . ?
C1 C2 C3 125.3(17) . . ?
C4 C3 C2 116.6(16) . . ?
C4 C3 C6 129.2(16) . . ?
C2 C3 C6 114.2(16) . . ?
C3 C4 C5 119.3(14) . . ?
N1 C5 C4 123.2(15) . . ?
C7 C6 C3 118(2) . . ?
C6 C7 C8 117(2) . . ?
C9 C8 C17 116.3(17) . . ?
C9 C8 C7 106(2) . . ?
C17 C8 C7 138(2) . . ?
C8 C9 C10 125(2) . . ?
C15 C10 C11 121.1(18) . . ?
C15 C10 C9 113(2) . . ?
C11 C10 C9 126(2) . . ?
C10 C11 C12 119(2) . . ?
C13 C12 C11 117(2) . . ?
C12 C13 O2 117(3) . . ?
C12 C13 C14 127.1(19) . . ?
O2 C13 C14 114.9(17) . . ?
C13 C14 C15 118.2(15) . . ?
C13 C14 C31 122.5(13) . . ?
C15 C14 C31 119.3(16) . . ?
C10 C15 C16 119.4(15) . . ?
C10 C15 C14 117.3(18) . . ?
C16 C15 C14 122.3(16) . . ?
C17 C16 C15 119.2(17) . . ?
C8 C17 C16 126.4(19) . . ?
O2 C18 C19 107(2) . . ?
C20 C21 O1 105(2) . . ?
O1 C22 C23 129.5(16) . . ?
O1 C22 C31 114.7(15) . . ?
C23 C22 C31 115.8(16) . . ?
C24 C23 C22 128.0(18) . . ?
C23 C24 C25 116.9(18) . . ?
C26 C25 C30 125.0(18) . . ?
C26 C25 C24 115(2) . . ?
C30 C25 C24 120.2(14) . . ?
C25 C26 C27 114.2(18) . . ?
C28 C27 C32 127(3) . . ?
C28 C27 C26 121.2(19) . . ?
C32 C27 C26 112(2) . . ?
C27 C28 C29 122.3(19) . . ?
C30 C29 C28 119.2(16) . . ?
C29 C30 C31 121.7(15) . . ?
C29 C30 C25 117.6(14) . . ?
C31 C30 C25 120.5(13) . . ?
C30 C31 C14 124.5(14) . . ?
C30 C31 C22 117.6(14) . . ?
C14 C31 C22 117.8(14) . . ?
C33 C32 C27 121(2) . . ?
C32 C33 C36 121(2) . . ?
C35 C34 N2 126.1(14) . . ?
C34 C35 C36 118.8(13) . . ?
C37 C36 C35 119.0(14) . . ?
C37 C36 C33 108.1(17) . . ?
C35 C36 C33 132.8(16) . . ?
C36 C37 C38 118.7(16) . . ?
C37 C38 N2 124.9(14) . . ?
N3 C39 C40 121.2(16) . . ?
C41 C40 C39 114.1(17) . . ?
C42 C41 C40 119.9(19) . . ?
C42 C41 C44 119.1(17) . . ?
C40 C41 C44 121.0(17) . . ?
C43 C42 C41 126.9(19) . . ?
C42 C43 N3 118.5(17) . . ?
C45 C44 C41 118.4(18) . . ?
C44 C45 C46 121.7(17) . . ?
C47 C46 C55 121.6(14) . . ?
C47 C46 C45 116.4(14) . . ?
C55 C46 C45 122.0(16) . . ?
C46 C47 C48 120.7(13) . . ?
C49 C48 C47 122.1(13) . . ?
C49 C48 C53 119.1(15) . . ?
C47 C48 C53 118.8(14) . . ?
C50 C49 C48 121.0(14) . . ?
C49 C50 C51 120.0(13) . . ?
C52 C51 O4 119.5(11) . . ?
C52 C51 C50 120.6(14) . . ?
O4 C51 C50 119.8(12) . . ?
C51 C52 C53 121.0(12) . . ?
C51 C52 C69 119.3(12) . . ?
C53 C52 C69 119.7(12) . . ?
C54 C53 C52 124.0(12) . . ?
C54 C53 C48 117.7(14) . . ?
C52 C53 C48 118.1(12) . . ?
C53 C54 C55 122.0(13) . . ?
C46 C55 C54 119.2(14) . . ?
C57 C56 O4 110.3(15) . . ?
O3 C59 C58 92.0(19) . . ?
C69 C60 O3 118.9(15) . . ?
C69 C60 C61 115.6(16) . . ?
O3 C60 C61 124.8(16) . . ?
C62 C61 C60 125.1(18) . . ?
C63 C62 C61 119.7(17) . . ?
C62 C63 C68 121.1(15) . . ?
C62 C63 C64 121.7(15) . . ?
C68 C63 C64 117.2(12) . . ?
C65 C64 C63 123.1(12) . . ?
C64 C65 C70 118.8(13) . . ?
C64 C65 C66 117.9(12) . . ?
C70 C65 C66 123.3(14) . . ?
C67 C66 C65 120.0(13) . . ?
C66 C67 C68 121.9(11) . . ?
C69 C68 C63 116.8(12) . . ?
C69 C68 C67 123.4(11) . . ?
C63 C68 C67 119.6(11) . . ?
C60 C69 C68 121.2(13) . . ?
C60 C69 C52 118.2(13) . . ?
C68 C69 C52 120.6(12) . . ?
C71 C70 C65 126.0(15) . . ?
C70 C71 C74 125.7(14) . . ?
C73 C72 N4 118.7(17) . . ?
C74 C73 C72 121.3(15) . . ?
C73 C74 C75 115.0(13) . . ?
C73 C74 C71 121.0(14) . . ?
C75 C74 C71 123.2(15) . . ?
C76 C75 C74 121.0(16) . . ?
C75 C76 N4 127.0(15) . . ?
C78 C77 N5 150(6) . . ?
O6 Cl1 O8 120(3) . . ?
O6 Cl1 O7 102.4(15) . . ?
O8 Cl1 O7 116.0(15) . . ?
O6 Cl1 O9 126(2) . . ?
O8 Cl1 O9 93.0(15) . . ?
O7 Cl1 O9 98.4(18) . . ?
O10 Cl2 O10 112.2(10) 2_557 . ?
O10 Cl2 O11 101.7(9) 2_557 . ?
O10 Cl2 O11 115.4(9) . . ?
O10 Cl2 O11 115.4(9) 2_557 2_557 ?
O10 Cl2 O11 101.7(9) . 2_557 ?
O11 Cl2 O11 111.1(14) . 2_557 ?
O12 Cl3 O14 114.9(16) . . ?
O12 Cl3 O13 115.0(15) . . ?
O14 Cl3 O13 113.0(15) . . ?
O12 Cl3 O15 103.6(14) . . ?
O14 Cl3 O15 107.0(15) . . ?
O13 Cl3 O15 101.4(14) . . ?
C83 N7 C84 54(4) . . ?
N6 C82 C81 128(5) . . ?
N7 C83 C84 85(6) . . ?
C83 C84 N7 41(4) . . ?
C88 C89 N8 133(4) . . ?
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 N5 2.192(16) . ?
Mn1 N2 2.212(11) . ?
Mn1 N4 2.238(13) . ?
Mn1 O5 2.241(10) . ?
Mn1 N3 2.248(14) 1_554 ?
Mn1 N1 2.293(11) 1_554 ?
O1 C22 1.357(18) . ?
O1 C21 1.470(18) . ?
O2 C13 1.303(17) . ?
O2 C18 1.38(2) . ?
O3 C59 1.40(2) . ?
O3 C60 1.393(18) . ?
O4 C56 1.369(17) . ?
O4 C51 1.379(15) . ?
N1 C5 1.270(16) . ?
N1 C1 1.413(18) . ?
N1 Mn1 2.294(11) 1_556 ?
N2 C34 1.355(15) . ?
N2 C38 1.399(19) . ?
N3 C43 1.341(18) . ?
N3 C39 1.368(19) . ?
N3 Mn1 2.247(14) 1_556 ?
N4 C76 1.290(18) . ?
N4 C72 1.45(2) . ?
N5 C77 1.66(6) . ?
C1 C2 1.332(19) . ?
C2 C3 1.37(2) . ?
C3 C4 1.304(18) . ?
C3 C6 1.55(2) . ?
C4 C5 1.442(17) . ?
C6 C7 1.230(15) . ?
C7 C8 1.60(3) . ?
C8 C9 1.29(3) . ?
C8 C17 1.317(18) . ?
C9 C10 1.492(17) . ?
C10 C15 1.39(2) . ?
C10 C11 1.44(3) . ?
C11 C12 1.47(3) . ?
C12 C13 1.27(2) . ?
C13 C14 1.41(2) . ?
C14 C15 1.450(19) . ?
C14 C31 1.467(19) . ?
C15 C16 1.39(2) . ?
C16 C17 1.311(19) . ?
C18 C19 1.508(19) . ?
C20 C21 1.26(3) . ?
C22 C23 1.42(2) . ?
C22 C31 1.47(2) . ?
C23 C24 1.24(2) . ?
C24 C25 1.46(2) . ?
C25 C26 1.34(2) . ?
C25 C30 1.398(19) . ?
C26 C27 1.50(3) . ?
C27 C28 1.23(2) . ?
C27 C32 1.52(3) . ?
C28 C29 1.46(2) . ?
C29 C30 1.333(18) . ?
C30 C31 1.392(18) . ?
C32 C33 1.277(17) . ?
C33 C36 1.59(3) . ?
C34 C35 1.332(17) . ?
C35 C36 1.43(2) . ?
C36 C37 1.32(2) . ?
C37 C38 1.389(19) . ?
C39 C40 1.53(2) . ?
C40 C41 1.36(2) . ?
C41 C42 1.33(2) . ?
C41 C44 1.55(2) . ?
C42 C43 1.36(2) . ?
C44 C45 1.33(2) . ?
C45 C46 1.49(2) . ?
C46 C47 1.361(18) . ?
C46 C55 1.349(19) . ?
C47 C48 1.44(2) . ?
C48 C49 1.399(19) . ?
C48 C53 1.449(17) . ?
C49 C50 1.354(18) . ?
C50 C51 1.436(17) . ?
C51 C52 1.346(16) . ?
C52 C53 1.415(17) . ?
C52 C69 1.542(16) . ?
C53 C54 1.360(17) . ?
C54 C55 1.46(2) . ?
C56 C57 1.35(2) . ?
C58 C59 1.559(17) . ?
C60 C69 1.313(18) . ?
C60 C61 1.43(2) . ?
C61 C62 1.28(2) . ?
C62 C63 1.302(18) . ?
C63 C68 1.421(16) . ?
C63 C64 1.428(17) . ?
C64 C65 1.401(19) . ?
C65 C70 1.445(17) . ?
C65 C66 1.461(16) . ?
C66 C67 1.342(15) . ?
C67 C68 1.450(17) . ?
C68 C69 1.423(16) . ?
C70 C71 1.306(19) . ?
C71 C74 1.50(2) . ?
C72 C73 1.42(2) . ?
C73 C74 1.36(2) . ?
C74 C75 1.470(19) . ?
C75 C76 1.286(18) . ?
C77 C78 1.45(2) . ?
Cl1 O6 1.18(3) . ?
Cl1 O8 1.276(18) . ?
Cl1 O7 1.34(2) . ?
Cl1 O9 1.61(4) . ?
Cl2 O10 1.417(13) 2_557 ?
Cl2 O10 1.417(12) . ?
Cl2 O11 1.459(17) . ?
Cl2 O11 1.460(17) 2_557 ?
Cl3 O12 1.316(15) . ?
Cl3 O14 1.318(15) . ?
Cl3 O13 1.354(14) . ?
Cl3 O15 1.428(15) . ?
N6 C82 1.26(2) . ?
N7 C83 1.19(9) . ?
N7 C84 1.81(11) . ?
O18 C87 1.55(4) . ?
O16 C85 1.61(6) . ?
O17 C86 1.482(19) . ?
N8 C89 1.49(7) . ?
C81 C82 1.51(2) . ?
C83 C84 1.470(15) . ?
C89 C88 1.35(6) . ?
