#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:13:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178941 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/70/4117021.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_4117021
loop_
_publ_author_name
'P. Bhyrappa'
'Scott R. Wilson'
'Kenneth S. Suslick'
_publ_section_title
;
 Hydrogen-Bonded Porphyrinic Solids: Supramolecular Networks of
 Octahydroxy Porphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8492
_journal_page_last               8502
_journal_paper_doi               10.1021/ja971093w
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         'C95 H100 Cl Mn N4 O12'
_chemical_formula_sum            'C95 H100 Cl Mn N4 O12'
_chemical_formula_weight         1580.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.71(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.937(4)
_cell_length_b                   16.443(5)
_cell_length_c                   19.541(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      10.17
_cell_measurement_theta_min      7.00
_cell_volume                     4289(2)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'CAD4 (Enraf-Nonius) PROFILE (Coppens, 1972)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1971)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega-theta scan profiles'
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.1601
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6223
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.196
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.2283
_refine_ls_R_factor_obs          0.0792
_refine_ls_shift/esd_max         -0.049
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0749P)²+15.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2707
_refine_ls_wR_factor_obs         0.1738
_reflns_number_observed          2568
_reflns_number_total             5946
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971093w_6.cif
_cod_data_source_block           Mn[T(3',5'-DHP)P](THF)2.Cl.2THF.5C6H5CH3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+15.1864P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+15.1864P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4289.0(22)
_cod_database_code               4117021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cl Cl 0.5000 0.0000 0.0000 0.0460(7) Uani 1 d S .
Mn Mn 0.0000 0.5000 0.0000 0.0272(4) Uani 1 d S .
N1 N -0.0042(5) 0.3786(3) 0.0014(4) 0.0264(12) Uani 1 d . .
N2 N 0.1163(3) 0.4958(5) -0.0415(3) 0.0305(13) Uani 1 d . .
C1 C -0.0730(6) 0.3305(5) 0.0205(5) 0.033(2) Uani 1 d . .
C2 C -0.0490(6) 0.2466(6) 0.0149(5) 0.041(2) Uani 1 d . .
H2 H -0.0833(6) 0.2012(6) 0.0266(5) 0.049 Uiso 1 calc R .
C3 C 0.0321(6) 0.2441(5) -0.0103(4) 0.039(2) Uani 1 d . .
H3 H 0.0647(6) 0.1965(5) -0.0198(4) 0.047 Uiso 1 calc R .
C4 C 0.0595(5) 0.3253(5) -0.0200(4) 0.029(2) Uani 1 d . .
C5 C 0.1394(6) 0.3474(5) -0.0446(4) 0.034(2) Uani 1 d . .
C6 C 0.1648(5) 0.4263(5) -0.0543(4) 0.031(2) Uani 1 d . .
C7 C 0.2500(6) 0.4495(5) -0.0765(5) 0.038(2) Uani 1 d . .
H7 H 0.2966(6) 0.4139(5) -0.0882(5) 0.046 Uiso 1 calc R .
C8 C 0.2521(6) 0.5308(6) -0.0776(5) 0.045(3) Uani 1 d . .
H8 H 0.2998(6) 0.5631(6) -0.0916(5) 0.053 Uiso 1 calc R .
C9 C 0.1709(6) 0.5608(5) -0.0544(5) 0.035(2) Uani 1 d . .
C10 C 0.1506(6) 0.6428(5) -0.0448(5) 0.033(2) Uani 1 d . .
C21 C 0.2034(6) 0.2816(5) -0.0582(5) 0.031(2) Uani 1 d . .
C22 C 0.2026(6) 0.2601(5) -0.1260(5) 0.045(2) Uani 1 d . .
H22 H 0.1609(6) 0.2883(5) -0.1660(5) 0.054 Uiso 1 calc R .
C23 C 0.2634(7) 0.1965(5) -0.1359(5) 0.048(2) Uani 1 d . .
C24 C 0.3224(6) 0.1537(5) -0.0789(5) 0.043(2) Uani 1 d . .
H24 H 0.3642(6) 0.1109(5) -0.0862(5) 0.052 Uiso 1 calc R .
C25 C 0.3202(7) 0.1738(6) -0.0111(5) 0.049(3) Uani 1 d . .
C26 C 0.2637(6) 0.2379(5) 0.0000(5) 0.044(2) Uani 1 d . .
H26 H 0.2654(6) 0.2528(5) 0.0473(5) 0.052 Uiso 1 calc R .
O23 O 0.2608(6) 0.1788(4) -0.2048(4) 0.080(2) Uani 1 d . .
H23 H 0.2938(62) 0.1362(33) -0.2055(7) 0.096 Uiso 1 calc R .
O25 O 0.3774(5) 0.1323(4) 0.0477(3) 0.066(2) Uani 1 d . .
H25 H 0.4035(57) 0.0915(32) 0.0343(3) 0.079 Uiso 1 calc R .
C27 C 0.2238(6) 0.7047(5) -0.0566(5) 0.038(2) Uani 1 d . .
C28 C 0.2784(6) 0.7499(5) 0.0007(5) 0.043(2) Uani 1 d . .
H28 H 0.2713(6) 0.7400(5) 0.0469(5) 0.052 Uiso 1 calc R .
C29 C 0.3434(6) 0.8094(6) -0.0084(5) 0.046(3) Uani 1 d . .
C30 C 0.3562(7) 0.8217(6) -0.0760(5) 0.057(3) Uani 1 d . .
H30 H 0.4028(7) 0.8608(6) -0.0828(5) 0.068 Uiso 1 calc R .
C31 C 0.3016(7) 0.7775(6) -0.1310(5) 0.056(3) Uani 1 d . .
C32 C 0.2339(6) 0.7187(5) -0.1242(5) 0.041(2) Uani 1 d . .
H32 H 0.1956(6) 0.6889(5) -0.1644(5) 0.049 Uiso 1 calc R .
O29 O 0.3958(5) 0.8515(4) 0.0498(4) 0.072(2) Uani 1 d . .
H29 H 0.4249(59) 0.8909(34) 0.0370(5) 0.087 Uiso 1 calc R .
O31 O 0.3184(7) 0.7924(5) -0.1960(4) 0.094(3) Uani 1 d . .
H31 H 0.3132(82) 0.7488(12) -0.2192(25) 0.113 Uiso 1 calc R .
O40 O 0.1140(3) 0.4987(4) 0.1127(2) 0.0391(11) Uani 1 d . .
C41 C 0.1726(7) 0.5683(6) 0.1424(5) 0.061(3) Uani 1 d . .
H41A H 0.1397(7) 0.5990(6) 0.1730(5) 0.073 Uiso 1 calc R .
H41B H 0.1796(7) 0.6046(6) 0.1038(5) 0.073 Uiso 1 calc R .
C42 C 0.2701(8) 0.5399(8) 0.1844(9) 0.117(6) Uani 1 d . .
H42A H 0.3237(8) 0.5645(8) 0.1672(9) 0.141 Uiso 1 calc R .
H42B H 0.2820(8) 0.5541(8) 0.2354(9) 0.141 Uiso 1 calc R .
C43 C 0.2679(9) 0.4527(8) 0.1750(11) 0.154(9) Uani 1 d . .
H43A H 0.3107(9) 0.4370(8) 0.1446(11) 0.184 Uiso 1 calc R .
H43B H 0.2940(9) 0.4256(8) 0.2220(11) 0.184 Uiso 1 calc R .
C44 C 0.1708(9) 0.4286(6) 0.1434(7) 0.078(4) Uani 1 d . .
H44A H 0.1423(9) 0.4038(6) 0.1794(7) 0.094 Uiso 1 calc R .
H44B H 0.1688(9) 0.3877(6) 0.1058(7) 0.094 Uiso 1 calc R .
O50 O 0.6207(5) -0.0678(4) 0.2295(4) 0.064(2) Uani 1 d . .
C51 C 0.5212(8) -0.0859(7) 0.2271(7) 0.081(4) Uani 1 d . .
H51A H 0.5172(8) -0.1021(7) 0.2750(7) 0.097 Uiso 1 calc R .
H51B H 0.4953(8) -0.1311(7) 0.1934(7) 0.097 Uiso 1 calc R .
C52 C 0.4625(7) -0.0110(7) 0.2029(6) 0.080(3) Uani 1 d . .
H52A H 0.4065(7) -0.0063(7) 0.2244(6) 0.096 Uiso 1 calc R .
H52B H 0.4353(7) -0.0097(7) 0.1502(6) 0.096 Uiso 1 calc R .
C53 C 0.5377(8) 0.0552(7) 0.2290(7) 0.083(4) Uani 1 d . .
H53A H 0.5200(8) 0.1043(7) 0.1987(7) 0.100 Uiso 1 calc R .
H53B H 0.5431(8) 0.0699(7) 0.2790(7) 0.100 Uiso 1 calc R .
C54 C 0.6304(6) 0.0190(5) 0.2231(6) 0.063(3) Uani 1 d . .
H54A H 0.6408(6) 0.0327(5) 0.1764(6) 0.075 Uiso 1 calc R .
H54B H 0.6883(6) 0.0396(5) 0.2615(6) 0.075 Uiso 1 calc R .
C61A C 0.2032(9) 0.2331(8) 0.2331(6) 0.091(4) Uani 0.549(10) d PGU 1
C62A C 0.2761(12) 0.2126(9) 0.2003(7) 0.102(5) Uani 0.549(10) d PGU 1
H62A H 0.2584(15) 0.1824(13) 0.1570(8) 0.122 Uiso 0.549(10) d PG 1
C63A C 0.3750(11) 0.2362(11) 0.2308(9) 0.108(5) Uani 0.549(10) d PGU 1
H63A H 0.4248(13) 0.2221(15) 0.2084(12) 0.129 Uiso 0.549(10) d PG 1
C64A C 0.4010(9) 0.2803(10) 0.2941(9) 0.101(6) Uani 0.549(10) d PGU 1
H64A H 0.4685(10) 0.2965(14) 0.3150(12) 0.121 Uiso 0.549(10) d PG 1
C65A C 0.3281(11) 0.3009(10) 0.3270(8) 0.093(6) Uani 0.549(10) d PGU 1
H65A H 0.3458(15) 0.3311(14) 0.3702(9) 0.112 Uiso 0.549(10) d PG 1
C66A C 0.2292(10) 0.2772(9) 0.2965(7) 0.078(5) Uani 0.549(10) d PGU 1
H66A H 0.1794(12) 0.2913(13) 0.3189(9) 0.094 Uiso 0.549(10) d PG 1
C67A C 0.0953(10) 0.2098(12) 0.1987(9) 0.139(9) Uani 0.549(10) d PGU 1
H67A H 0.0584(10) 0.2117(14) 0.2345(11) 0.166 Uiso 0.549(10) d PG 1
H67B H 0.0923(13) 0.1546(13) 0.1793(11) 0.166 Uiso 0.549(10) d PG 1
H67C H 0.0651(11) 0.2480(15) 0.1600(10) 0.166 Uiso 0.549(10) d PG 1
C61B C 0.3358(10) 0.2545(10) 0.2641(8) 0.088(5) Uani 0.451(10) d PGU 2
C62B C 0.2911(14) 0.2163(12) 0.1994(8) 0.102(5) Uani 0.451(10) d PGU 2
H62B H 0.3306(18) 0.2002(17) 0.1693(11) 0.122 Uiso 0.451(10) d PG 2
C63B C 0.1885(15) 0.2015(13) 0.1785(9) 0.105(6) Uani 0.451(10) d PGU 2
H63B H 0.1580(19) 0.1754(18) 0.1342(11) 0.126 Uiso 0.451(10) d PG 2
C64B C 0.1307(11) 0.2250(13) 0.2224(11) 0.099(6) Uani 0.451(10) d PGU 2
H64B H 0.0606(11) 0.2149(17) 0.2081(14) 0.119 Uiso 0.451(10) d PG 2
C65B C 0.1754(11) 0.2633(13) 0.2871(10) 0.083(5) Uani 0.451(10) d PGU 2
H65B H 0.1359(14) 0.2793(19) 0.3172(13) 0.099 Uiso 0.451(10) d PG 2
C66B C 0.2779(11) 0.2780(12) 0.3080(8) 0.081(5) Uani 0.451(10) d PGU 2
H66B H 0.3085(15) 0.3042(17) 0.3523(10) 0.097 Uiso 0.451(10) d PG 2
C67B C 0.4474(11) 0.2696(16) 0.2872(13) 0.126(10) Uani 0.451(10) d PGU 2
H67D H 0.4825(11) 0.2189(19) 0.3055(14) 0.151 Uiso 0.451(10) d PG 2
H67E H 0.4635(12) 0.3110(18) 0.3249(14) 0.151 Uiso 0.451(10) d PG 2
H67F H 0.4685(13) 0.2886(19) 0.2463(15) 0.151 Uiso 0.451(10) d PG 2
C71A C 0.5202(7) 0.4756(7) 0.1352(7) 0.128(5) Uani 0.701(12) d PGU 1
C72A C 0.5735(9) 0.4960(9) 0.2048(6) 0.146(5) Uani 0.701(12) d PGU 1
H72A H 0.5972(13) 0.4544(12) 0.2393(8) 0.175 Uiso 0.701(12) d PG 1
C73A C 0.5919(10) 0.5772(11) 0.2238(7) 0.160(6) Uani 0.701(12) d PGU 1
H73A H 0.6284(14) 0.5911(14) 0.2714(8) 0.192 Uiso 0.701(12) d PG 1
C74A C 0.5571(11) 0.6379(8) 0.1733(10) 0.148(6) Uani 0.701(12) d PGU 1
H74A H 0.5698(14) 0.6934(9) 0.1864(13) 0.177 Uiso 0.701(12) d PG 1
C75A C 0.5039(11) 0.6175(8) 0.1038(9) 0.143(6) Uani 0.701(12) d PGU 1
H75A H 0.4801(15) 0.6590(10) 0.0692(11) 0.172 Uiso 0.701(12) d PG 1
C76A C 0.4854(8) 0.5363(9) 0.0847(6) 0.116(5) Uani 0.701(12) d PGU 1
H76A H 0.4490(12) 0.5223(12) 0.0371(6) 0.139 Uiso 0.701(12) d PG 1
C77A C 0.4970(12) 0.3875(8) 0.1152(11) 0.177(8) Uani 0.701(12) d PGU 1
H77A H 0.4836(13) 0.3811(10) 0.0634(11) 0.213 Uiso 0.701(12) d PG 1
H77B H 0.4379(13) 0.3707(9) 0.1292(13) 0.213 Uiso 0.701(12) d PG 1
H77C H 0.5543(14) 0.3536(8) 0.1398(13) 0.213 Uiso 0.701(12) d PG 1
C71B C 0.5157(19) 0.5666(17) 0.1407(15) 0.129(7) Uani 0.299(12) d PGU 2
C72B C 0.5812(22) 0.5338(22) 0.2021(14) 0.148(7) Uani 0.299(12) d PGU 2
H72B H 0.6206(30) 0.5688(27) 0.2380(18) 0.178 Uiso 0.299(12) d PG 2
C73B C 0.5890(25) 0.4500(23) 0.2109(17) 0.141(8) Uani 0.299(12) d PGU 2
H73B H 0.6337(33) 0.4276(29) 0.2528(20) 0.169 Uiso 0.299(12) d PG 2
C74B C 0.5312(25) 0.3989(18) 0.1583(22) 0.140(8) Uani 0.299(12) d PGU 2
H74B H 0.5365(34) 0.3416(18) 0.1643(29) 0.168 Uiso 0.299(12) d PG 2
C75B C 0.4657(23) 0.4317(19) 0.0970(20) 0.147(9) Uani 0.299(12) d PGU 2
H75B H 0.4263(31) 0.3968(23) 0.0610(25) 0.176 Uiso 0.299(12) d PG 2
C76B C 0.4579(19) 0.5155(20) 0.0882(14) 0.117(7) Uani 0.299(12) d PGU 2
H76B H 0.4132(25) 0.5379(25) 0.0462(16) 0.141 Uiso 0.299(12) d PG 2
C77B C 0.5115(31) 0.6575(17) 0.1292(24) 0.144(11) Uani 0.299(12) d PGU 2
H77D H 0.4919(35) 0.6692(20) 0.0779(25) 0.173 Uiso 0.299(12) d PG 2
H77E H 0.5777(34) 0.6811(19) 0.1518(29) 0.173 Uiso 0.299(12) d PG 2
H77F H 0.4623(35) 0.6813(19) 0.1505(27) 0.173 Uiso 0.299(12) d PG 2
C81A C 0.0043(23) 0.0099(28) 0.0242(23) 0.154(9) Uiso 0.222(10) d PGU 1
C82A C -0.0832(28) 0.0168(33) -0.0318(22) 0.154(9) Uiso 0.222(10) d PGU 1
H82A H -0.0804(38) 0.0156(48) -0.0798(22) 0.185 Uiso 0.222(10) d PG 1
C83A C -0.1749(23) 0.0255(31) -0.0177(27) 0.154(9) Uiso 0.222(10) d PG 1
H83A H -0.2347(27) 0.0302(44) -0.0559(32) 0.185 Uiso 0.222(10) d PG 1
C84A C -0.1790(27) 0.0271(26) 0.0526(31) 0.154(9) Uiso 0.222(10) d PGU 1
H84A H -0.2416(32) 0.0330(35) 0.0623(38) 0.185 Uiso 0.222(10) d PG 1
C85A C -0.0914(35) 0.0202(30) 0.1086(25) 0.154(9) Uiso 0.222(10) d PGU 1
H85A H -0.0943(47) 0.0214(44) 0.1566(26) 0.185 Uiso 0.222(10) d PG 1
C86A C 0.0002(28) 0.0116(30) 0.0945(22) 0.154(9) Uiso 0.222(10) d PGU 1
H86A H 0.0600(34) 0.0068(43) 0.1327(24) 0.185 Uiso 0.222(10) d PG 1
C87A C 0.1047(27) 0.0088(45) 0.0090(32) 0.154(9) Uiso 0.222(10) d PGU 1
H87A H 0.1223(33) -0.0473(49) 0.0008(37) 0.185 Uiso 0.222(10) d PG 1
H87B H 0.1559(24) 0.0314(49) 0.0500(38) 0.185 Uiso 0.222(10) d PG 1
H87C H 0.1008(37) 0.0415(52) -0.0336(36) 0.185 Uiso 0.222(10) d PG 1
C81B C -0.0281(19) -0.0077(29) 0.0341(16) 0.154(9) Uiso 0.278(10) d PGU 2
C82B C -0.0438(21) 0.0000(36) -0.0392(16) 0.154(9) Uiso 0.278(10) d PGU 2
H82B H -0.1101(24) -0.0012(46) -0.0706(19) 0.185 Uiso 0.278(10) d PG 2
C83B C 0.0372(29) 0.0092(35) -0.0665(17) 0.154(9) Uiso 0.278(10) d PG 2
H83B H 0.0264(40) 0.0145(43) -0.1166(17) 0.185 Uiso 0.278(10) d PG 2
C84B C 0.1341(24) 0.0108(28) -0.0206(24) 0.154(9) Uiso 0.278(10) d PGU 2
H84B H 0.1895(30) 0.0171(32) -0.0393(31) 0.185 Uiso 0.278(10) d PG 2
C85B C 0.1499(18) 0.0031(28) 0.0526(22) 0.154(9) Uiso 0.278(10) d PGU 2
H85B H 0.2161(19) 0.0042(35) 0.0840(28) 0.185 Uiso 0.278(10) d PG 2
C86B C 0.0689(23) -0.0061(26) 0.0800(15) 0.154(9) Uiso 0.278(10) d PGU 2
H86B H 0.0797(33) -0.0113(32) 0.1301(15) 0.185 Uiso 0.278(10) d PG 2
C87B C -0.1162(27) -0.0149(36) 0.0640(25) 0.154(9) Uiso 0.278(10) d PGU 2
H87D H -0.1285(34) 0.0378(37) 0.0834(30) 0.185 Uiso 0.278(10) d PG 2
H87E H -0.1016(36) -0.0558(36) 0.1021(26) 0.185 Uiso 0.278(10) d PG 2
H87F H -0.1757(23) -0.0313(44) 0.0259(31) 0.185 Uiso 0.278(10) d PG 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'
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'
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'
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
N1 Mn N1 180.0 . 3_565
N1 Mn N2 90.1(3) . .
N1 Mn N2 89.9(3) 3_565 .
N1 Mn N2 89.9(3) . 3_565
N1 Mn N2 90.1(3) 3_565 3_565
N2 Mn N2 180.0 . 3_565
N1 Mn O40 90.4(3) . 3_565
N1 Mn O40 89.6(3) 3_565 3_565
N2 Mn O40 91.7(2) . 3_565
N2 Mn O40 88.3(2) 3_565 3_565
N1 Mn O40 89.6(3) . .
N1 Mn O40 90.4(3) 3_565 .
N2 Mn O40 88.3(2) . .
N2 Mn O40 91.7(2) 3_565 .
O40 Mn O40 180.0 3_565 .
C1 N1 C4 105.8(5) . .
C1 N1 Mn 127.2(5) . .
C4 N1 Mn 126.9(6) . .
C9 N2 C6 106.4(5) . .
C9 N2 Mn 126.8(6) . .
C6 N2 Mn 126.4(5) . .
C10 C1 N1 126.1(8) 3_565 .
C10 C1 C2 124.1(8) 3_565 .
N1 C1 C2 109.7(7) . .
C3 C2 C1 107.1(8) . .
C2 C3 C4 107.7(8) . .
C5 C4 N1 125.8(8) . .
C5 C4 C3 124.7(8) . .
N1 C4 C3 109.5(7) . .
C6 C5 C4 124.2(7) . .
C6 C5 C21 118.4(7) . .
C4 C5 C21 117.4(7) . .
C5 C6 N2 126.5(7) . .
C5 C6 C7 124.3(7) . .
N2 C6 C7 109.1(7) . .
C8 C7 C6 107.2(8) . .
C7 C8 C9 108.5(8) . .
N2 C9 C10 125.3(7) . .
N2 C9 C8 108.8(7) . .
C10 C9 C8 125.9(8) . .
C1 C10 C9 124.4(8) 3_565 .
C1 C10 C27 118.2(8) 3_565 .
C9 C10 C27 117.2(7) . .
C22 C21 C26 119.2(8) . .
C22 C21 C5 121.8(8) . .
C26 C21 C5 118.9(8) . .
C21 C22 C23 119.5(8) . .
O23 C23 C24 122.0(8) . .
O23 C23 C22 116.8(8) . .
C24 C23 C22 121.2(9) . .
C23 C24 C25 119.0(8) . .
C26 C25 C24 120.7(9) . .
C26 C25 O25 118.1(9) . .
C24 C25 O25 121.1(8) . .
C25 C26 C21 120.3(9) . .
C28 C27 C32 120.1(8) . .
C28 C27 C10 118.7(8) . .
C32 C27 C10 121.1(8) . .
C27 C28 C29 120.5(9) . .
O29 C29 C28 118.0(9) . .
O29 C29 C30 122.5(8) . .
C28 C29 C30 119.4(9) . .
C31 C30 C29 118.8(9) . .
C30 C31 O31 115.7(8) . .
C30 C31 C32 123.3(9) . .
O31 C31 C32 120.9(8) . .
C31 C32 C27 117.8(8) . .
C41 O40 C44 107.0(5) . .
C41 O40 Mn 122.3(5) . .
C44 O40 Mn 123.5(6) . .
O40 C41 C42 107.8(8) . .
C43 C42 C41 105.4(11) . .
C44 C43 C42 109.0(11) . .
C43 C44 O40 108.1(10) . .
C51 O50 C54 108.9(7) . .
O50 C51 C52 106.4(9) . .
C51 C52 C53 103.2(8) . .
C54 C53 C52 103.1(8) . .
O50 C54 C53 106.8(8) . .
C66A C61A C62A 120.0 . .
C66A C61A C67A 120.0 . .
C62A C61A C67A 120.0 . .
C63A C62A C61A 120.0 . .
C62A C63A C64A 120.0 . .
C63A C64A C65A 120.0 . .
C66A C65A C64A 120.0 . .
C61A C66A C65A 120.0 . .
C62B C61B C66B 120.0 . .
C62B C61B C67B 120.0 . .
C66B C61B C67B 120.0 . .
C61B C62B C63B 120.0 . .
C64B C63B C62B 120.0 . .
C63B C64B C65B 120.0 . .
C66B C65B C64B 120.0 . .
C61B C66B C65B 120.0 . .
C76A C71A C72A 120.0 . .
C76A C71A C77A 120.0 . .
C72A C71A C77A 120.0 . .
C73A C72A C71A 120.0 . .
C74A C73A C72A 120.0 . .
C73A C74A C75A 120.0 . .
C76A C75A C74A 120.0 . .
C71A C76A C75A 120.0 . .
C76B C71B C72B 120.0 . .
C76B C71B C77B 120.0 . .
C72B C71B C77B 120.0 . .
C73B C72B C71B 120.0 . .
C72B C73B C74B 120.0 . .
C75B C74B C73B 120.0 . .
C74B C75B C76B 120.0 . .
C75B C76B C71B 120.0 . .
C82A C81A C86A 120.0 . .
C82A C81A C87A 119.9 . .
C86A C81A C87A 119.9 . .
C83A C82A C81A 120.0 . .
C82A C83A C84A 120.0 . .
C83A C84A C85A 120.0 . .
C86A C85A C84A 120.0 . .
C85A C86A C81A 120.0 . .
C82B C81B C86B 120.0 . .
C82B C81B C87B 120.0 . .
C86B C81B C87B 120.0 . .
C83B C82B C81B 120.0 . .
C82B C83B C84B 120.0 . .
C83B C84B C85B 120.0 . .
C86B C85B C84B 120.0 . .
C85B C86B C81B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn N1 1.997(5) .
Mn N1 1.997(5) 3_565
Mn N2 2.011(5) .
Mn N2 2.011(5) 3_565
Mn O40 2.317(4) 3_565
Mn O40 2.317(4) .
N1 C1 1.375(10) .
N1 C4 1.395(9) .
N2 C9 1.378(10) .
N2 C6 1.386(10) .
C1 C10 1.372(11) 3_565
C1 C2 1.431(11) .
C2 C3 1.357(10) .
C3 C4 1.416(11) .
C4 C5 1.382(10) .
C5 C6 1.373(11) .
C5 C21 1.473(10) .
C6 C7 1.428(10) .
C7 C8 1.338(11) .
C8 C9 1.423(11) .
C9 C10 1.401(11) .
C10 C1 1.372(11) 3_565
C10 C27 1.505(11) .
C21 C22 1.368(11) .
C21 C26 1.403(11) .
C22 C23 1.395(11) .
C23 O23 1.368(10) .
C23 C24 1.372(11) .
C24 C25 1.375(12) .
C25 C26 1.369(12) .
C25 O25 1.377(10) .
C27 C28 1.376(11) .
C27 C32 1.386(12) .
C28 C29 1.380(11) .
C29 O29 1.352(10) .
C29 C30 1.397(12) .
C30 C31 1.338(12) .
C31 O31 1.379(11) .
C31 C32 1.384(11) .
O40 C41 1.427(10) .
O40 C44 1.429(11) .
C41 C42 1.448(13) .
C42 C43 1.445(15) .
C43 C44 1.374(15) .
O50 C51 1.406(11) .
O50 C54 1.443(10) .
C51 C52 1.480(14) .
C52 C53 1.494(14) .
C53 C54 1.457(12) .
C61A C66A 1.39 .
C61A C62A 1.39 .
C61A C67A 1.51 .
C62A C63A 1.39 .
C63A C64A 1.39 .
C64A C65A 1.39 .
C65A C66A 1.39 .
C61B C62B 1.39 .
C61B C66B 1.39 .
C61B C67B 1.51 .
C62B C63B 1.39 .
C63B C64B 1.39 .
C64B C65B 1.39 .
C65B C66B 1.39 .
C71A C76A 1.39 .
C71A C72A 1.39 .
C71A C77A 1.51 .
C72A C73A 1.39 .
C73A C74A 1.39 .
C74A C75A 1.39 .
C75A C76A 1.39 .
C71B C76B 1.39 .
C71B C72B 1.39 .
C71B C77B 1.51 .
C72B C73B 1.39 .
C73B C74B 1.39 .
C74B C75B 1.39 .
C75B C76B 1.39 .
C81A C82A 1.39 .
C81A C86A 1.39 .
C81A C87A 1.51 .
C82A C83A 1.39 .
C83A C84A 1.39 .
C84A C85A 1.39 .
C85A C86A 1.39 .
C81B C82B 1.39 .
C81B C86B 1.39 .
C81B C87B 1.51 .
C82B C83B 1.39 .
C83B C84B 1.39 .
C84B C85B 1.39 .
C85B C86B 1.39 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Mn N1 C1 14.8(11) 3_565 .
N2 Mn N1 C1 -175.7(8) . .
N2 Mn N1 C1 4.3(8) 3_565 .
O40 Mn N1 C1 -84.1(8) 3_565 .
O40 Mn N1 C1 95.9(8) . .
N1 Mn N1 C4 -168.3(10) 3_565 .
N2 Mn N1 C4 1.1(8) . .
N2 Mn N1 C4 -178.9(8) 3_565 .
O40 Mn N1 C4 92.8(7) 3_565 .
O40 Mn N1 C4 -87.2(7) . .
N1 Mn N2 C9 -174.9(6) . .
N1 Mn N2 C9 5.1(6) 3_565 .
N2 Mn N2 C9 -91.0(111) 3_565 .
O40 Mn N2 C9 94.7(6) 3_565 .
O40 Mn N2 C9 -85.3(6) . .
N1 Mn N2 C6 -3.5(6) . .
N1 Mn N2 C6 176.5(6) 3_565 .
N2 Mn N2 C6 80.4(111) 3_565 .
O40 Mn N2 C6 -93.9(6) 3_565 .
O40 Mn N2 C6 86.1(6) . .
C4 N1 C1 C10 -179.8(7) . 3_565
Mn N1 C1 C10 -2.4(14) . 3_565
C4 N1 C1 C2 3.2(11) . .
Mn N1 C1 C2 -179.4(6) . .
C10 C1 C2 C3 -179.4(8) 3_565 .
N1 C1 C2 C3 -2.3(10) . .
C1 C2 C3 C4 0.5(8) . .
C1 N1 C4 C5 179.0(7) . .
Mn N1 C4 C5 1.6(13) . .
C1 N1 C4 C3 -2.9(11) . .
Mn N1 C4 C3 179.7(6) . .
C2 C3 C4 C5 179.7(8) . .
C2 C3 C4 N1 1.5(9) . .
N1 C4 C5 C6 -2.7(14) . .
C3 C4 C5 C6 179.5(8) . .
N1 C4 C5 C21 174.5(8) . .
C3 C4 C5 C21 -3.4(13) . .
C4 C5 C6 N2 -0.1(14) . .
C21 C5 C6 N2 -177.2(7) . .
C4 C5 C6 C7 176.8(8) . .
C21 C5 C6 C7 -0.4(13) . .
C9 N2 C6 C5 176.5(10) . .
Mn N2 C6 C5 3.6(12) . .
C9 N2 C6 C7 -0.8(7) . .
Mn N2 C6 C7 -173.6(5) . .
C5 C6 C7 C8 -177.9(9) . .
N2 C6 C7 C8 -0.6(11) . .
C6 C7 C8 C9 1.7(12) . .
C6 N2 C9 C10 -177.0(10) . .
Mn N2 C9 C10 -4.2(12) . .
C6 N2 C9 C8 1.8(8) . .
Mn N2 C9 C8 174.6(5) . .
C7 C8 C9 N2 -2.3(12) . .
C7 C8 C9 C10 176.6(9) . .
N2 C9 C10 C1 0.5(15) . 3_565
C8 C9 C10 C1 -178.2(9) . 3_565
N2 C9 C10 C27 175.5(8) . .
C8 C9 C10 C27 -3.2(14) . .
C6 C5 C21 C22 -73.8(11) . .
C4 C5 C21 C22 108.9(10) . .
C6 C5 C21 C26 108.8(10) . .
C4 C5 C21 C26 -68.6(11) . .
C26 C21 C22 C23 -1.4(13) . .
C5 C21 C22 C23 -178.9(8) . .
C21 C22 C23 O23 -178.8(9) . .
C21 C22 C23 C24 1.5(14) . .
O23 C23 C24 C25 -179.0(9) . .
C22 C23 C24 C25 0.7(14) . .
C23 C24 C25 C26 -3.0(14) . .
C23 C24 C25 O25 179.4(9) . .
C24 C25 C26 C21 3.1(14) . .
O25 C25 C26 C21 -179.3(8) . .
C22 C21 C26 C25 -0.8(13) . .
C5 C21 C26 C25 176.7(8) . .
C1 C10 C27 C28 60.9(12) 3_565 .
C9 C10 C27 C28 -114.4(10) . .
C1 C10 C27 C32 -116.6(10) 3_565 .
C9 C10 C27 C32 68.1(12) . .
C32 C27 C28 C29 0.1(14) . .
C10 C27 C28 C29 -177.4(8) . .
C27 C28 C29 O29 -179.4(8) . .
C27 C28 C29 C30 -2.2(14) . .
O29 C29 C30 C31 179.9(9) . .
C28 C29 C30 C31 2.8(15) . .
C29 C30 C31 O31 -179.6(9) . .
C29 C30 C31 C32 -1.2(16) . .
C30 C31 C32 C27 -0.9(15) . .
O31 C31 C32 C27 177.4(9) . .
C28 C27 C32 C31 1.5(13) . .
C10 C27 C32 C31 178.9(8) . .
N1 Mn O40 C41 164.6(6) . .
N1 Mn O40 C41 -15.4(6) 3_565 .
N2 Mn O40 C41 74.5(7) . .
N2 Mn O40 C41 -105.5(7) 3_565 .
O40 Mn O40 C41 -102.2(18) 3_565 .
N1 Mn O40 C44 18.0(7) . .
N1 Mn O40 C44 -162.0(7) 3_565 .
N2 Mn O40 C44 -72.1(7) . .
N2 Mn O40 C44 107.9(7) 3_565 .
O40 Mn O40 C44 111.2(21) 3_565 .
C44 O40 C41 C42 7.0(11) . .
Mn O40 C41 C42 -144.3(9) . .
O40 C41 C42 C43 2.9(18) . .
C41 C42 C43 C44 -12.3(23) . .
C42 C43 C44 O40 16.9(21) . .
C41 O40 C44 C43 -14.8(14) . .
Mn O40 C44 C43 136.1(11) . .
C54 O50 C51 C52 12.4(12) . .
O50 C51 C52 C53 -28.7(11) . .
C51 C52 C53 C54 33.7(11) . .
C51 O50 C54 C53 9.6(13) . .
C52 C53 C54 O50 -27.0(12) . .
C66A C61A C62A C63A 0.0 . .
C67A C61A C62A C63A 178.0 . .
C61A C62A C63A C64A 0.0 . .
C62A C63A C64A C65A 0.0 . .
C63A C64A C65A C66A 0.0 . .
C62A C61A C66A C65A 0.0 . .
C67A C61A C66A C65A -178.0 . .
C64A C65A C66A C61A 0.0 . .
C66B C61B C62B C63B 0.0 . .
C67B C61B C62B C63B 179.2 . .
C61B C62B C63B C64B 0.0 . .
C62B C63B C64B C65B 0.0 . .
C63B C64B C65B C66B 0.0 . .
C62B C61B C66B C65B -0.1 . .
C67B C61B C66B C65B -179.2 . .
C64B C65B C66B C61B 0.0 . .
C76A C71A C72A C73A 0.0 . .
C77A C71A C72A C73A -177.8 . .
C71A C72A C73A C74A 0.0 . .
C72A C73A C74A C75A 0.0 . .
C73A C74A C75A C76A 0.0 . .
C72A C71A C76A C75A 0.0 . .
C77A C71A C76A C75A 177.8 . .
C74A C75A C76A C71A 0.0 . .
C76B C71B C72B C73B 0.1 . .
C77B C71B C72B C73B -176.5 . .
C71B C72B C73B C74B 0.0 . .
C72B C73B C74B C75B 0.0 . .
C73B C74B C75B C76B 0.0 . .
C74B C75B C76B C71B 0.0 . .
C72B C71B C76B C75B 0.0 . .
C77B C71B C76B C75B 176.5 . .
C86A C81A C82A C83A 0.0 . .
C87A C81A C82A C83A -174.0 . .
C81A C82A C83A C84A 0.0 . .
C82A C83A C84A C85A 0.1 . .
C83A C84A C85A C86A -0.1 . .
C84A C85A C86A C81A 0.0 . .
C82A C81A C86A C85A 0.0 . .
C87A C81A C86A C85A 174.0 . .
C86B C81B C82B C83B 0.0 . .
C87B C81B C82B C83B 178.0 . .
C81B C82B C83B C84B 0.0 . .
C82B C83B C84B C85B 0.0 . .
C83B C84B C85B C86B 0.0 . .
C84B C85B C86B C81B 0.0 . .
C82B C81B C86B C85B 0.0 . .
C87B C81B C86B C85B -177.9 . .
