#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:03:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179553 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/22/4502276.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_4502276
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Khasanov, Salavat S.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Molecular Complex of Fullerene C70with a Trinuclear Coordination Assembly
 of Manganese(II) Tetraphenylporphyrins with Octaazacryptand
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1451
_journal_paper_doi               10.1021/cg900902f
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety
'(C70)3, (C44 H28 N4 Mn1)3, C18 H30 N8, (C6 H4 Cl2)3'
_chemical_formula_sum            'C378 H126 Cl6 Mn3 N20'
_chemical_formula_weight         5324.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   23.6415(9)
_cell_length_b                   23.6415(9)
_cell_length_c                   23.7812(13)
_cell_measurement_reflns_used    31950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5306
_cell_measurement_theta_min      2.9775
_cell_volume                     11511.0(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76366
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5422
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1654
_refine_ls_number_reflns         17300
_refine_ls_number_restraints     2676
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1729P)²+6.6608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2443
_refine_ls_wR_factor_ref         0.2749
_reflns_number_gt                11735
_reflns_number_total             17300
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg900902f_si_002.cif
_cod_data_source_block           OAC_MnTPP_C70
_cod_database_code               4502276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, 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
Mn01 Mn 0.53359(2) 0.84353(2) 0.70551(14) 0.03290(17) Uani 1 1 d U . .
N101 N 0.48098(14) 0.89513(13) 0.7050(3) 0.0363(5) Uani 1 1 d U . .
N102 N 0.5589(2) 0.8756(2) 0.7893(2) 0.0432(8) Uani 1 1 d U . .
N103 N 0.61966(14) 0.83576(14) 0.7043(3) 0.0367(5) Uani 1 1 d U . .
N104 N 0.5472(2) 0.8622(2) 0.6176(2) 0.0426(8) Uani 1 1 d U . .
C101 C 0.4550(2) 0.9078(2) 0.6577(3) 0.0418(9) Uani 1 1 d U . .
C102 C 0.4128(2) 0.9320(2) 0.6759(3) 0.0435(9) Uani 1 1 d U . .
H102 H 0.3874 0.9428 0.6521 0.052 Uiso 1 1 calc R . .
C103 C 0.4157(3) 0.9367(3) 0.7318(3) 0.0485(10) Uani 1 1 d U . .
H103 H 0.3937 0.9520 0.7552 0.058 Uiso 1 1 calc R . .
C104 C 0.4598(2) 0.9134(2) 0.7494(3) 0.0410(9) Uani 1 1 d U . .
C105 C 0.4816(3) 0.9160(3) 0.8052(3) 0.0522(10) Uani 1 1 d U . .
C106 C 0.5268(3) 0.8980(3) 0.8237(3) 0.0486(10) Uani 1 1 d U . .
C107 C 0.5481(3) 0.9008(3) 0.8792(3) 0.0579(12) Uani 1 1 d U . .
H107 H 0.5346 0.9155 0.9108 0.070 Uiso 1 1 calc R . .
C108 C 0.5910(3) 0.8790(3) 0.8801(3) 0.0605(13) Uani 1 1 d U . .
H108 H 0.6122 0.8745 0.9123 0.073 Uiso 1 1 calc R . .
C109 C 0.5983(3) 0.8641(3) 0.8231(3) 0.0449(9) Uani 1 1 d U . .
C110 C 0.6432(3) 0.8459(2) 0.8056(3) 0.0443(9) Uani 1 1 d U . .
C111 C 0.6547(2) 0.8355(2) 0.7494(3) 0.0386(8) Uani 1 1 d U . .
C112 C 0.7115(3) 0.8318(3) 0.7296(3) 0.0479(10) Uani 1 1 d U . .
H112 H 0.7446 0.8318 0.7523 0.058 Uiso 1 1 calc R . .
C113 C 0.7078(3) 0.8285(3) 0.6743(3) 0.0485(11) Uani 1 1 d U . .
H113 H 0.7373 0.8241 0.6500 0.058 Uiso 1 1 calc R . .
C114 C 0.6512(2) 0.8326(3) 0.6565(3) 0.0436(9) Uani 1 1 d U . .
C115 C 0.6345(3) 0.8348(2) 0.6012(3) 0.0438(9) Uani 1 1 d U . .
C116 C 0.5852(3) 0.8486(3) 0.5827(3) 0.0502(12) Uani 1 1 d U . .
C117 C 0.5687(4) 0.8520(4) 0.5253(3) 0.0729(18) Uani 1 1 d U . .
H117 H 0.5870 0.8436 0.4930 0.087 Uiso 1 1 calc R . .
C118 C 0.5220(3) 0.8693(4) 0.5256(3) 0.0742(18) Uani 1 1 d U . .
H118 H 0.5013 0.8754 0.4938 0.089 Uiso 1 1 calc R . .
C119 C 0.5096(3) 0.8767(3) 0.5845(3) 0.0595(15) Uani 1 1 d U . .
C120 C 0.4676(3) 0.8993(3) 0.6027(3) 0.0542(12) Uani 1 1 d U . .
C121 C 0.4345(2) 0.9172(2) 0.5572(2) 0.0635(12) Uani 1 1 d GU . .
C122 C 0.3841(2) 0.86986(16) 0.5248(2) 0.0865(19) Uani 1 1 d GU . .
H122 H 0.3695 0.8249 0.5310 0.104 Uiso 1 1 calc R . .
C123 C 0.3552(2) 0.8883(2) 0.4832(2) 0.0886(19) Uani 1 1 d GU . .
H123 H 0.3208 0.8560 0.4611 0.106 Uiso 1 1 calc R . .
C124 C 0.3766(2) 0.9540(2) 0.4742(2) 0.0904(19) Uani 1 1 d GU . .
H124 H 0.3568 0.9666 0.4458 0.108 Uiso 1 1 calc R . .
C125 C 0.4269(2) 1.00134(18) 0.5067(2) 0.0769(15) Uani 1 1 d GU . .
H125 H 0.4415 1.0463 0.5005 0.092 Uiso 1 1 calc R . .
C126 C 0.4558(2) 0.98291(18) 0.5482(2) 0.0701(13) Uani 1 1 d GU . .
H126 H 0.4902 1.0153 0.5704 0.084 Uiso 1 1 calc R . .
C127 C 0.45647(19) 0.94488(19) 0.8469(2) 0.0574(12) Uani 1 1 d GU . .
C128 C 0.3976(2) 0.90565(19) 0.8743(3) 0.140(4) Uani 1 1 d GU . .
H128 H 0.3730 0.8603 0.8660 0.167 Uiso 1 1 calc R . .
C129 C 0.3747(2) 0.9328(3) 0.9138(3) 0.147(5) Uani 1 1 d GU . .
H129 H 0.3345 0.9060 0.9325 0.177 Uiso 1 1 calc R . .
C130 C 0.4107(2) 0.9991(3) 0.9259(3) 0.088(2) Uani 1 1 d GU . .
H130 H 0.3951 1.0176 0.9529 0.106 Uiso 1 1 calc R . .
C131 C 0.4696(3) 1.03834(18) 0.8984(3) 0.103(3) Uani 1 1 d GU . .
H131 H 0.4942 1.0837 0.9067 0.124 Uiso 1 1 calc R . .
C132 C 0.4925(2) 1.01122(18) 0.8590(2) 0.082(2) Uani 1 1 d GU . .
H132 H 0.5327 1.0380 0.8402 0.099 Uiso 1 1 calc R . .
C133 C 0.68526(19) 0.83880(17) 0.8488(2) 0.0527(12) Uani 1 1 d GU . .
C134 C 0.6817(2) 0.77891(15) 0.8572(2) 0.0638(16) Uani 1 1 d GU . .
H134 H 0.6515 0.7418 0.8361 0.077 Uiso 1 1 calc R . .
C135 C 0.7223(3) 0.77328(17) 0.8963(2) 0.0759(19) Uani 1 1 d GU . .
H135 H 0.7198 0.7323 0.9020 0.091 Uiso 1 1 calc R . .
C136 C 0.7664(2) 0.8276(2) 0.9271(2) 0.0804(19) Uani 1 1 d GU . .
H136 H 0.7941 0.8237 0.9538 0.096 Uiso 1 1 calc R . .
C137 C 0.7700(2) 0.88745(18) 0.9187(2) 0.082(2) Uani 1 1 d GU . .
H137 H 0.8002 0.9245 0.9397 0.099 Uiso 1 1 calc R . .
C138 C 0.7294(2) 0.89307(14) 0.8796(2) 0.0689(17) Uani 1 1 d GU . .
H138 H 0.7319 0.9340 0.8738 0.083 Uiso 1 1 calc R . .
C139 C 0.67663(19) 0.83007(17) 0.5561(2) 0.0493(10) Uani 1 1 d GU . .
C140 C 0.67866(19) 0.77264(15) 0.5499(2) 0.0588(13) Uani 1 1 d GU . .
H140 H 0.6539 0.7368 0.5744 0.071 Uiso 1 1 calc R . .
C141 C 0.7168(2) 0.76759(16) 0.5080(2) 0.0644(15) Uani 1 1 d GU . .
H141 H 0.7182 0.7283 0.5038 0.077 Uiso 1 1 calc R . .
C142 C 0.7530(2) 0.8200(2) 0.4722(2) 0.0689(15) Uani 1 1 d GU . .
H142 H 0.7791 0.8165 0.4435 0.083 Uiso 1 1 calc R . .
C143 C 0.7510(2) 0.87742(17) 0.4783(2) 0.0736(18) Uani 1 1 d GU . .
H143 H 0.7757 0.9132 0.4538 0.088 Uiso 1 1 calc R . .
C144 C 0.7128(2) 0.88246(14) 0.5202(2) 0.0683(16) Uani 1 1 d GU . .
H144 H 0.7114 0.9217 0.5244 0.082 Uiso 1 1 calc R . .
N201 N 0.3333 0.6667 0.6386(4) 0.0256(16) Uani 0.679(5) 3 d SPU . 1
N202 N 0.3333 0.6667 0.9239(6) 0.057(3) Uani 0.679(5) 3 d SPDU . 1
C201 C 0.3996(3) 0.7083(3) 0.6192(3) 0.0252(11) Uani 0.679(5) 1 d PU . 1
H20A H 0.4097 0.7543 0.6197 0.030 Uiso 0.679(5) 1 calc PR . 1
H20B H 0.4034 0.6968 0.5799 0.030 Uiso 0.679(5) 1 calc PR . 1
C202 C 0.4469(6) 0.7020(8) 0.6543(7) 0.0339(19) Uani 0.679(5) 1 d PU . 1
H20C H 0.4297 0.6551 0.6627 0.041 Uiso 0.679(5) 1 calc PR . 1
H20D H 0.4880 0.7178 0.6327 0.041 Uiso 0.679(5) 1 calc PR . 1
N203 N 0.4602(5) 0.7342(5) 0.7017(4) 0.0337(13) Uani 0.679(5) 1 d PU . 1
C203 C 0.4395(5) 0.6963(4) 0.7483(5) 0.0320(17) Uani 0.679(5) 1 d PU . 1
H203 H 0.4199 0.6503 0.7438 0.038 Uiso 0.679(5) 1 calc PR . 1
C204 C 0.4464(3) 0.7241(3) 0.8093(3) 0.0331(13) Uani 0.679(5) 1 d PU . 1
H204 H 0.4568 0.7681 0.8151 0.040 Uiso 0.679(5) 1 calc PR . 1
N204 N 0.4380(3) 0.6878(3) 0.8501(3) 0.0435(13) Uani 0.679(5) 1 d PU . 1
C205 C 0.4497(4) 0.7157(4) 0.9039(3) 0.0512(16) Uani 0.679(5) 1 d PDU . 1
H20E H 0.4513 0.7583 0.9023 0.061 Uiso 0.679(5) 1 calc PR . 1
H20F H 0.4921 0.7230 0.9183 0.061 Uiso 0.679(5) 1 calc PR . 1
C206 C 0.3936(4) 0.6684(5) 0.9435(3) 0.0561(18) Uani 0.679(5) 1 d PDU . 1
H20G H 0.3883 0.6242 0.9418 0.067 Uiso 0.679(5) 1 calc PR . 1
H20H H 0.4033 0.6842 0.9828 0.067 Uiso 0.679(5) 1 calc PR . 1
N401 N 0.3333 0.6667 0.7723(13) 0.055(6) Uani 0.321(5) 3 d SPU . 2
N402 N 0.3333 0.6667 0.4810(11) 0.070(7) Uani 0.321(5) 3 d SPDU . 2
C401 C 0.4074(15) 0.7124(14) 0.7932(12) 0.087(7) Uiso 0.321(5) 1 d PU . 2
H40A H 0.4187 0.7588 0.7923 0.105 Uiso 0.321(5) 1 calc PR . 2
H40B H 0.4119 0.7012 0.8324 0.105 Uiso 0.321(5) 1 calc PR . 2
C402 C 0.4458(16) 0.7046(13) 0.7618(9) 0.042(7) Uiso 0.321(5) 1 d PU . 2
H40C H 0.4263 0.6573 0.7543 0.051 Uiso 0.321(5) 1 calc PR . 2
H40D H 0.4870 0.7188 0.7828 0.051 Uiso 0.321(5) 1 calc PR . 2
N403 N 0.4601(11) 0.7346(10) 0.7147(5) 0.020(3) Uiso 0.321(5) 1 d PU . 2
C403 C 0.4550(13) 0.700(2) 0.6563(15) 0.037(6) Uiso 0.321(5) 1 d PU . 2
H403 H 0.4589 0.6617 0.6560 0.045 Uiso 0.321(5) 1 calc PR . 2
C404 C 0.4455(12) 0.7223(12) 0.6068(10) 0.072(6) Uiso 0.321(5) 1 d PU . 2
H404 H 0.4413 0.7601 0.6042 0.086 Uiso 0.321(5) 1 calc PR . 2
N404 N 0.4427(12) 0.6885(12) 0.5643(11) 0.101(7) Uiso 0.321(5) 1 d PU . 2
C405 C 0.453(2) 0.719(3) 0.503(2) 0.19(2) Uiso 0.321(5) 1 d PDU . 2
H40E H 0.4674 0.7656 0.5085 0.233 Uiso 0.321(5) 1 calc PR . 2
H40F H 0.4913 0.7174 0.4873 0.233 Uiso 0.321(5) 1 calc PR . 2
C406 C 0.3997(9) 0.6924(18) 0.4574(13) 0.123(11) Uiso 0.321(5) 1 d PDU . 2
H40G H 0.4086 0.7281 0.4307 0.148 Uiso 0.321(5) 1 calc PR . 2
H40H H 0.4014 0.6573 0.4363 0.148 Uiso 0.321(5) 1 calc PR . 2
Cl1 Cl 0.3945(7) 0.7764(8) 0.3996(8) 0.168(3) Uiso 0.2264(15) 1 d PDU . -1
Cl2 Cl 0.2475(7) 0.6980(8) 0.4196(8) 0.168(3) Uiso 0.2264(15) 1 d PDU . -1
C1S C 0.3602(7) 0.6999(8) 0.4221(8) 0.168(3) Uiso 0.2264(15) 1 d PGDU . -1
C2S C 0.2932(8) 0.6642(7) 0.4312(9) 0.168(3) Uiso 0.2264(15) 1 d PGDU . -1
C3S C 0.2645(11) 0.6000(8) 0.4501(13) 0.168(3) Uiso 0.2264(15) 1 d PGDU . -1
H3S H 0.2187 0.5756 0.4564 0.201 Uiso 0.2264(15) 1 calc PR . -1
C4S C 0.3027(15) 0.5716(10) 0.4598(15) 0.168(3) Uiso 0.2264(15) 1 d PGDU . -1
H4S H 0.2831 0.5277 0.4727 0.201 Uiso 0.2264(15) 1 calc PR . -1
C5S C 0.3697(14) 0.6073(12) 0.4506(15) 0.168(3) Uiso 0.2264(15) 1 d PGDU . -1
H5S H 0.3959 0.5878 0.4572 0.201 Uiso 0.2264(15) 1 calc PR . -1
C6S C 0.3985(10) 0.6714(11) 0.4318(13) 0.168(3) Uiso 0.2264(15) 1 d PGDU . -1
H6S H 0.4443 0.6958 0.4255 0.201 Uiso 0.2264(15) 1 calc PR . -1
Cl3 Cl 0.3781(14) 0.6121(13) 1.0080(16) 0.168(3) Uiso 0.1070(15) 1 d PDU . -2
Cl4 Cl 0.4311(14) 0.7455(14) 0.9528(16) 0.168(3) Uiso 0.1070(15) 1 d PDU . -2
C11S C 0.3270(11) 0.6334(13) 0.9804(17) 0.168(3) Uiso 0.1070(15) 1 d PGDU . -2
C12S C 0.3512(13) 0.6943(15) 0.9553(16) 0.168(3) Uiso 0.1070(15) 1 d PGDU . -2
C13S C 0.3084(18) 0.712(2) 0.932(2) 0.168(3) Uiso 0.1070(15) 1 d PGDU . -2
H13S H 0.3250 0.7539 0.9151 0.201 Uiso 0.1070(15) 1 calc PR . -2
C14S C 0.2415(17) 0.669(3) 0.934(3) 0.168(3) Uiso 0.1070(15) 1 d PGDU . -2
H14S H 0.2123 0.6815 0.9183 0.201 Uiso 0.1070(15) 1 calc PR . -2
C15S C 0.2173(12) 0.608(3) 0.959(4) 0.168(3) Uiso 0.1070(15) 1 d PGDU . -2
H15S H 0.1715 0.5790 0.9605 0.201 Uiso 0.1070(15) 1 calc PR . -2
C16S C 0.2600(12) 0.5905(19) 0.982(3) 0.168(3) Uiso 0.1070(15) 1 d PGDU . -2
H16S H 0.2435 0.5488 0.9995 0.201 Uiso 0.1070(15) 1 calc PR . -2
C301 C 0.7445(6) 1.1745(6) 0.5242(5) 0.089(2) Uani 0.679(5) 1 d PDU . 1
C302 C 0.6805(5) 1.1176(6) 0.5440(6) 0.098(2) Uani 0.679(5) 1 d PDU . 1
C303 C 0.6902(5) 1.0599(5) 0.5537(5) 0.091(2) Uani 0.679(5) 1 d PDU . 1
C304 C 0.7538(5) 1.0805(5) 0.5379(5) 0.085(2) Uani 0.679(5) 1 d PDU . 1
C305 C 0.7873(6) 1.1498(6) 0.5221(6) 0.090(2) Uani 0.679(5) 1 d PDU . 1
C306 C 0.7651(6) 1.2360(5) 0.5473(5) 0.088(2) Uani 0.679(5) 1 d PDU . 1
C307 C 0.6463(5) 1.1252(6) 0.5784(6) 0.095(2) Uani 0.679(5) 1 d PDU . 1
C308 C 0.6620(6) 1.0188(6) 0.5962(5) 0.095(2) Uani 0.679(5) 1 d PDU . 1
C309 C 0.7936(6) 1.0588(6) 0.5706(5) 0.092(2) Uani 0.679(5) 1 d PDU . 1
C310 C 0.8529(5) 1.1885(5) 0.5394(5) 0.0776(18) Uani 0.679(5) 1 d PDU . 1
C311 C 0.8768(5) 1.2531(4) 0.5596(5) 0.0765(17) Uani 0.679(5) 1 d PDU . 1
C312 C 0.8344(5) 1.2759(4) 0.5641(5) 0.0767(17) Uani 0.679(5) 1 d PDU . 1
C313 C 0.7242(6) 1.2434(6) 0.5844(5) 0.0862(19) Uani 0.679(5) 1 d PDU . 1
C314 C 0.6650(5) 1.1929(6) 0.5997(5) 0.0920(19) Uani 0.679(5) 1 d PDU . 1
C315 C 0.6129(5) 1.0826(6) 0.6261(5) 0.0947(19) Uani 0.679(5) 1 d PDU . 1
C316 C 0.6223(5) 1.0310(6) 0.6369(5) 0.0870(18) Uani 0.679(5) 1 d PDU . 1
C317 C 0.6981(6) 0.9965(5) 0.6306(5) 0.094(2) Uani 0.679(5) 1 d PDU . 1
C318 C 0.7568(7) 1.0127(5) 0.6176(5) 0.0942(19) Uani 0.679(5) 1 d PDU . 1
C319 C 0.8539(6) 1.0993(6) 0.5863(6) 0.095(2) Uani 0.679(5) 1 d PDU . 1
C320 C 0.8850(6) 1.1606(5) 0.5737(5) 0.0847(19) Uani 0.679(5) 1 d PDU . 1
C321 C 0.9330(5) 1.2135(6) 0.6141(6) 0.0884(18) Uani 0.679(5) 1 d PDU . 1
C322 C 0.9241(5) 1.2694(5) 0.6047(6) 0.0864(19) Uani 0.679(5) 1 d PDU . 1
C323 C 0.8353(6) 1.3180(4) 0.6118(6) 0.0839(18) Uani 0.679(5) 1 d PDU . 1
C324 C 0.7623(6) 1.2936(5) 0.6270(6) 0.0834(17) Uani 0.679(5) 1 d PDU . 1
C325 C 0.6451(5) 1.1882(6) 0.6553(6) 0.0864(17) Uani 0.679(5) 1 d PDU . 1
C326 C 0.6120(4) 1.1196(6) 0.6726(5) 0.0884(17) Uani 0.679(5) 1 d PDU . 1
C327 C 0.6301(4) 1.0127(4) 0.6928(4) 0.0738(16) Uani 0.679(5) 1 d PDU . 1
C328 C 0.6755(5) 0.9906(3) 0.6895(4) 0.0744(15) Uani 0.679(5) 1 d PDU . 1
C329 C 0.8048(7) 1.0280(6) 0.6684(6) 0.099(2) Uani 0.679(5) 1 d PDU . 1
C330 C 0.8627(7) 1.0758(6) 0.6438(6) 0.0946(19) Uani 0.679(5) 1 d PDU . 1
C331 C 0.9092(7) 1.1283(7) 0.6787(6) 0.105(2) Uani 0.679(5) 1 d PDU . 1
C332 C 0.9449(4) 1.1981(7) 0.6657(6) 0.0939(18) Uani 0.679(5) 1 d PDU . 1
C333 C 0.9280(5) 1.3135(5) 0.6503(6) 0.0878(17) Uani 0.679(5) 1 d PDU . 1
C334 C 0.8833(6) 1.3326(4) 0.6483(6) 0.0876(17) Uani 0.679(5) 1 d PDU . 1
C335 C 0.7425(6) 1.2919(5) 0.6757(5) 0.0829(16) Uani 0.679(5) 1 d PDU . 1
C336 C 0.6779(5) 1.2330(6) 0.6973(6) 0.0930(19) Uani 0.679(5) 1 d PDU . 1
C337 C 0.6136(3) 1.0981(5) 0.7274(4) 0.0732(15) Uani 0.679(5) 1 d PDU . 1
C338 C 0.6230(3) 1.0475(4) 0.7399(4) 0.0648(14) Uani 0.679(5) 1 d PDU . 1
C339 C 0.7156(5) 0.9995(4) 0.7340(5) 0.0743(15) Uani 0.679(5) 1 d PDU . 1
C340 C 0.7817(6) 1.0165(4) 0.7190(5) 0.0828(17) Uani 0.679(5) 1 d PDU . 1
C341 C 0.8311(6) 1.0571(6) 0.7603(6) 0.0901(19) Uani 0.679(5) 1 d PDU . 1
C342 C 0.8945(6) 1.1113(6) 0.7406(6) 0.0915(19) Uani 0.679(5) 1 d PDU . 1
C343 C 0.9587(3) 1.2460(5) 0.7070(7) 0.0909(16) Uani 0.679(5) 1 d PDU . 1
C344 C 0.9505(3) 1.2999(4) 0.7016(7) 0.0894(15) Uani 0.679(5) 1 d PDU . 1
C345 C 0.8619(5) 1.3450(3) 0.7070(7) 0.0853(15) Uani 0.679(5) 1 d PDU . 1
C346 C 0.7963(6) 1.3245(4) 0.7179(5) 0.0861(17) Uani 0.679(5) 1 d PDU . 1
C347 C 0.6730(6) 1.2191(6) 0.7520(6) 0.0910(19) Uani 0.679(5) 1 d PDU . 1
C348 C 0.6397(4) 1.1523(6) 0.7690(5) 0.0852(18) Uani 0.679(5) 1 d PDU . 1
C349 C 0.6575(4) 1.0467(5) 0.7888(4) 0.0715(16) Uani 0.679(5) 1 d PDU . 1
C350 C 0.7047(5) 1.0243(4) 0.7882(5) 0.0717(17) Uani 0.679(5) 1 d PDU . 1
C351 C 0.7545(5) 1.0593(4) 0.8241(5) 0.0746(17) Uani 0.679(5) 1 d PDU . 1
C352 C 0.8163(5) 1.0748(5) 0.8109(6) 0.0833(19) Uani 0.679(5) 1 d PDU . 1
C353 C 0.9167(4) 1.1611(6) 0.7844(6) 0.0871(17) Uani 0.679(5) 1 d PDU . 1
C354 C 0.9491(4) 1.2327(6) 0.7664(6) 0.0877(17) Uani 0.679(5) 1 d PDU . 1
C355 C 0.9325(5) 1.3141(6) 0.7554(6) 0.0919(19) Uani 0.679(5) 1 d PDU . 1
C356 C 0.8922(6) 1.3380(5) 0.7548(7) 0.097(2) Uani 0.679(5) 1 d PDU . 1
C357 C 0.7854(6) 1.3099(5) 0.7730(6) 0.0877(18) Uani 0.679(5) 1 d PDU . 1
C358 C 0.7213(6) 1.2559(6) 0.7913(6) 0.095(2) Uani 0.679(5) 1 d PDU . 1
C359 C 0.6736(6) 1.1495(6) 0.8194(6) 0.097(3) Uani 0.679(5) 1 d PDU . 1
C360 C 0.6771(5) 1.0961(5) 0.8260(5) 0.079(2) Uani 0.679(5) 1 d PDU . 1
C361 C 0.7433(5) 1.1038(5) 0.8536(5) 0.0762(19) Uani 0.679(5) 1 d PDU . 1
C362 C 0.8705(5) 1.1445(5) 0.8290(6) 0.0830(19) Uani 0.679(5) 1 d PDU . 1
C363 C 0.9298(5) 1.2717(5) 0.7996(6) 0.0849(17) Uani 0.679(5) 1 d PDU . 1
C364 C 0.8425(6) 1.3134(5) 0.8024(6) 0.087(2) Uani 0.679(5) 1 d PDU . 1
C365 C 0.7225(5) 1.2127(5) 0.8372(5) 0.085(2) Uani 0.679(5) 1 d PDU . 1
C366 C 0.7782(6) 1.2208(6) 0.8591(6) 0.088(2) Uani 0.679(5) 1 d PDU . 1
C367 C 0.7885(5) 1.1634(5) 0.8676(6) 0.088(3) Uani 0.679(5) 1 d PDU . 1
C368 C 0.8554(5) 1.1817(5) 0.8535(6) 0.080(2) Uani 0.679(5) 1 d PDU . 1
C369 C 0.8829(5) 1.2492(5) 0.8410(6) 0.0830(19) Uani 0.679(5) 1 d PDU . 1
C370 C 0.8380(6) 1.2720(6) 0.8455(7) 0.100(3) Uani 0.679(5) 1 d PDU . 1
C601 C 0.7612(7) 1.2094(7) 0.5354(5) 0.109(3) Uani 0.321(5) 1 d PDU . 2
C602 C 0.7694(8) 1.1505(8) 0.5273(6) 0.107(5) Uani 0.321(5) 1 d PDU . 2
C603 C 0.8404(8) 1.1714(8) 0.5367(6) 0.109(3) Uani 0.321(5) 1 d PDU . 2
C604 C 0.8715(7) 1.2377(7) 0.5467(6) 0.118(3) Uani 0.321(5) 1 d PDU . 2
C605 C 0.8239(8) 1.2604(7) 0.5479(6) 0.118(3) Uani 0.321(5) 1 d PDU . 2
C606 C 0.7077(7) 1.2018(7) 0.5664(6) 0.117(2) Uani 0.321(5) 1 d PDU . 2
C607 C 0.7294(8) 1.0968(7) 0.5459(6) 0.111(5) Uani 0.321(5) 1 d PDU . 2
C608 C 0.8584(8) 1.1331(7) 0.5625(5) 0.117(2) Uani 0.321(5) 1 d PDU . 2
C609 C 0.9251(7) 1.2677(7) 0.5892(7) 0.116(3) Uani 0.321(5) 1 d PDU . 2
C610 C 0.8335(7) 1.3075(6) 0.5890(6) 0.116(3) Uani 0.321(5) 1 d PDU . 2
C611 C 0.7797(7) 1.3039(6) 0.6188(6) 0.123(3) Uani 0.321(5) 1 d PDU . 2
C612 C 0.7190(6) 1.2525(6) 0.6085(6) 0.112(3) Uani 0.321(5) 1 d PDU . 2
C613 C 0.6621(7) 1.1401(7) 0.5851(6) 0.115(2) Uani 0.321(5) 1 d PDU . 2
C614 C 0.6678(7) 1.0866(7) 0.5749(6) 0.104(3) Uani 0.321(5) 1 d PDU . 2
C615 C 0.7444(8) 1.0512(7) 0.5743(5) 0.104(3) Uani 0.321(5) 1 d PDU . 2
C616 C 0.8081(8) 1.0694(7) 0.5850(6) 0.115(2) Uani 0.321(5) 1 d PDU . 2
C617 C 0.9095(7) 1.1586(7) 0.6052(6) 0.112(3) Uani 0.321(5) 1 d PDU . 2
C618 C 0.9411(6) 1.2198(8) 0.6157(7) 0.123(3) Uani 0.321(5) 1 d PDU . 2
C619 C 0.9284(7) 1.3096(7) 0.6270(7) 0.120(4) Uani 0.321(5) 1 d PDU . 2
C620 C 0.8874(7) 1.3305(6) 0.6299(7) 0.120(4) Uani 0.321(5) 1 d PDU . 2
C621 C 0.8644(7) 1.3444(5) 0.6859(7) 0.126(3) Uani 0.321(5) 1 d PDU . 2
C622 C 0.7961(7) 1.3247(6) 0.6770(7) 0.129(3) Uani 0.321(5) 1 d PDU . 2
C623 C 0.6684(6) 1.2183(7) 0.6533(7) 0.110(3) Uani 0.321(5) 1 d PDU . 2
C624 C 0.6337(5) 1.1437(7) 0.6393(6) 0.110(2) Uani 0.321(5) 1 d PDU . 2
C625 C 0.6511(6) 1.0404(6) 0.6171(6) 0.107(3) Uani 0.321(5) 1 d PDU . 2
C626 C 0.6981(7) 1.0171(6) 0.6172(6) 0.107(3) Uani 0.321(5) 1 d PDU . 2
C627 C 0.8294(7) 1.0546(6) 0.6368(5) 0.110(2) Uani 0.321(5) 1 d PDU . 2
C628 C 0.8915(6) 1.1081(7) 0.6493(5) 0.110(3) Uani 0.321(5) 1 d PDU . 2
C629 C 0.9588(6) 1.2389(8) 0.6791(7) 0.129(3) Uani 0.321(5) 1 d PDU . 2
C630 C 0.9559(6) 1.2964(8) 0.6804(7) 0.126(3) Uani 0.321(5) 1 d PDU . 2
C631 C 0.9328(7) 1.3119(8) 0.7310(7) 0.129(4) Uani 0.321(5) 1 d PDU . 2
C632 C 0.8861(8) 1.3352(6) 0.7355(7) 0.129(4) Uani 0.321(5) 1 d PDU . 2
C633 C 0.7459(8) 1.2942(7) 0.7212(7) 0.128(3) Uani 0.321(5) 1 d PDU . 2
C634 C 0.6881(7) 1.2447(7) 0.7040(7) 0.109(3) Uani 0.321(5) 1 d PDU . 2
C635 C 0.6145(5) 1.1001(7) 0.6754(6) 0.115(2) Uani 0.321(5) 1 d PDU . 2
C636 C 0.6243(6) 1.0403(6) 0.6685(7) 0.100(3) Uani 0.321(5) 1 d PDU . 2
C637 C 0.7177(6) 0.9974(5) 0.6657(5) 0.100(3) Uani 0.321(5) 1 d PDU . 2
C638 C 0.7803(7) 1.0146(5) 0.6779(5) 0.115(2) Uani 0.321(5) 1 d PDU . 2
C639 C 0.9102(6) 1.1242(7) 0.7040(6) 0.109(3) Uani 0.321(5) 1 d PDU . 2
C640 C 0.9475(6) 1.1937(7) 0.7154(6) 0.128(3) Uani 0.321(5) 1 d PDU . 2
C641 C 0.9393(6) 1.2121(8) 0.7721(7) 0.136(3) Uani 0.321(5) 1 d PDU . 2
C642 C 0.9333(7) 1.2710(8) 0.7800(7) 0.133(3) Uani 0.321(5) 1 d PDU . 2
C643 C 0.8403(7) 1.3155(6) 0.7796(7) 0.133(3) Uani 0.321(5) 1 d PDU . 2
C644 C 0.7745(7) 1.2951(7) 0.7744(7) 0.136(3) Uani 0.321(5) 1 d PDU . 2
C645 C 0.6510(6) 1.1906(7) 0.7492(7) 0.134(4) Uani 0.321(5) 1 d PDU . 2
C646 C 0.6186(5) 1.1247(7) 0.7342(6) 0.119(3) Uani 0.321(5) 1 d PDU . 2
C647 C 0.6303(6) 1.0121(7) 0.7149(6) 0.104(3) Uani 0.321(5) 1 d PDU . 2
C648 C 0.6751(6) 0.9884(6) 0.7149(6) 0.104(3) Uani 0.321(5) 1 d PDU . 2
C649 C 0.8048(7) 1.0255(6) 0.7340(5) 0.119(3) Uani 0.321(5) 1 d PDU . 2
C650 C 0.8685(7) 1.0796(7) 0.7496(6) 0.134(4) Uani 0.321(5) 1 d PDU . 2
C651 C 0.8673(7) 1.1025(7) 0.8014(6) 0.146(3) Uani 0.321(5) 1 d PDU . 2
C652 C 0.9023(7) 1.1672(8) 0.8126(6) 0.140(3) Uani 0.321(5) 1 d PDU . 2
C653 C 0.8921(7) 1.2580(7) 0.8294(6) 0.142(4) Uani 0.321(5) 1 d PDU . 2
C654 C 0.8412(8) 1.2800(7) 0.8285(6) 0.142(4) Uani 0.321(5) 1 d PDU . 2
C655 C 0.7386(8) 1.2464(8) 0.8166(6) 0.140(3) Uani 0.321(5) 1 d PDU . 2
C656 C 0.6790(8) 1.1996(8) 0.8025(6) 0.146(3) Uani 0.321(5) 1 d PDU . 2
C657 C 0.6202(6) 1.0904(7) 0.7787(6) 0.127(3) Uani 0.321(5) 1 d PDU . 2
C658 C 0.6253(6) 1.0313(7) 0.7692(7) 0.116(3) Uani 0.321(5) 1 d PDU . 2
C659 C 0.7012(7) 0.9984(8) 0.7720(6) 0.116(3) Uani 0.321(5) 1 d PDU . 2
C660 C 0.7624(7) 1.0133(6) 0.7767(6) 0.127(3) Uani 0.321(5) 1 d PDU . 2
C661 C 0.8057(8) 1.0644(7) 0.8257(5) 0.140(3) Uani 0.321(5) 1 d PDU . 2
C662 C 0.8680(7) 1.1939(8) 0.8517(6) 0.147(3) Uani 0.321(5) 1 d PDU . 2
C663 C 0.7789(8) 1.2335(8) 0.8530(5) 0.147(3) Uani 0.321(5) 1 d PDU . 2
C664 C 0.6605(7) 1.1326(8) 0.8258(6) 0.140(3) Uani 0.321(5) 1 d PDU . 2
C665 C 0.6697(7) 1.0217(7) 0.8085(6) 0.130(5) Uani 0.321(5) 1 d PDU . 2
C666 C 0.7044(7) 1.0649(7) 0.8487(6) 0.141(5) Uani 0.321(5) 1 d PDU . 2
C667 C 0.7757(8) 1.0868(7) 0.8574(6) 0.147(3) Uani 0.321(5) 1 d PDU . 2
C668 C 0.8119(8) 1.1563(8) 0.8699(5) 0.145(4) Uani 0.321(5) 1 d PDU . 2
C669 C 0.7610(8) 1.1717(8) 0.8719(5) 0.145(4) Uani 0.321(5) 1 d PDU . 2
C670 C 0.6984(8) 1.1180(9) 0.8607(7) 0.147(3) Uani 0.321(5) 1 d PDU . 2
Cl51 Cl 1.0538(7) 1.1228(7) 0.7932(6) 0.1357(18) Uiso 0.209(3) 1 d PDU A -1
Cl52 Cl 1.1060(6) 1.0596(8) 0.8741(7) 0.1357(18) Uiso 0.209(3) 1 d PDU A -1
C511 C 1.0032(6) 1.0507(7) 0.8217(7) 0.1357(18) Uiso 0.209(3) 1 d PGDU A -1
C512 C 1.0272(7) 1.0213(7) 0.8577(7) 0.1357(18) Uiso 0.209(3) 1 d PGDU A -1
C513 C 0.9848(9) 0.9610(8) 0.8815(10) 0.1357(18) Uiso 0.209(3) 1 d PGDU A -1
H513 H 1.0012 0.9409 0.9062 0.163 Uiso 0.209(3) 1 calc PR A -1
C514 C 0.9185(9) 0.9300(9) 0.8693(13) 0.1357(18) Uiso 0.209(3) 1 d PGDU A -1
H514 H 0.8895 0.8887 0.8856 0.163 Uiso 0.209(3) 1 calc PR A -1
C515 C 0.8945(7) 0.9593(11) 0.8333(13) 0.1357(18) Uiso 0.209(3) 1 d PGDU A -1
H515 H 0.8491 0.9382 0.8250 0.163 Uiso 0.209(3) 1 calc PR A -1
C516 C 0.9369(6) 1.0197(10) 0.8095(11) 0.1357(18) Uiso 0.209(3) 1 d PGDU A -1
H516 H 0.9205 1.0398 0.7848 0.163 Uiso 0.209(3) 1 calc PR A -1
Cl53 Cl 0.9892(11) 0.8943(9) 0.8675(12) 0.1357(18) Uiso 0.125(3) 1 d PDU B -2
Cl54 Cl 1.1132(9) 1.0277(11) 0.8709(12) 0.1357(18) Uiso 0.125(3) 1 d PDU B -2
C521 C 0.9848(9) 0.9605(11) 0.8828(10) 0.1357(18) Uiso 0.125(3) 1 d PGDU B -2
C522 C 1.0413(11) 1.0213(9) 0.8843(11) 0.1357(18) Uiso 0.125(3) 1 d PGDU B -2
C523 C 1.0377(17) 1.0768(12) 0.8972(17) 0.1357(18) Uiso 0.125(3) 1 d PGDU B -2
H523 H 1.0763 1.1183 0.8982 0.163 Uiso 0.125(3) 1 calc PR B -2
C524 C 0.978(2) 1.0714(19) 0.909(2) 0.1357(18) Uiso 0.125(3) 1 d PGDU B -2
H524 H 0.9750 1.1093 0.9173 0.163 Uiso 0.125(3) 1 calc PR B -2
C525 C 0.9210(16) 1.011(2) 0.907(2) 0.1357(18) Uiso 0.125(3) 1 d PGDU B -2
H525 H 0.8799 1.0069 0.9149 0.163 Uiso 0.125(3) 1 calc PR B -2
C526 C 0.9247(11) 0.9551(17) 0.8942(17) 0.1357(18) Uiso 0.125(3) 1 d PGDU B -2
H526 H 0.8860 0.9136 0.8932 0.163 Uiso 0.125(3) 1 calc PR B -2
Cl55 Cl 0.9024(10) 0.8983(8) 0.5431(11) 0.1357(18) Uiso 0.139(2) 1 d PDU C -1
Cl56 Cl 0.9328(10) 1.0384(9) 0.5256(11) 0.1357(18) Uiso 0.139(2) 1 d PDU C -1
C551 C 0.9792(9) 0.9590(9) 0.5448(8) 0.1357(18) Uiso 0.139(2) 1 d PGDU C -1
C552 C 0.9930(9) 1.0230(9) 0.5374(10) 0.1357(18) Uiso 0.139(2) 1 d PGDU C -1
C553 C 1.0573(9) 1.0740(10) 0.5390(17) 0.1357(18) Uiso 0.139(2) 1 d PGDU C -1
H553 H 1.0667 1.1177 0.5339 0.163 Uiso 0.139(2) 1 calc PR C -1
C554 C 1.1078(9) 1.0610(14) 0.548(2) 0.1357(18) Uiso 0.139(2) 1 d PGDU C -1
H554 H 1.1517 1.0958 0.5490 0.163 Uiso 0.139(2) 1 calc PR C -1
C555 C 1.0939(11) 0.9970(16) 0.555(2) 0.1357(18) Uiso 0.139(2) 1 d PGDU C -1
H555 H 1.1284 0.9881 0.5614 0.163 Uiso 0.139(2) 1 calc PR C -1
C556 C 1.0296(11) 0.9460(13) 0.5538(14) 0.1357(18) Uiso 0.139(2) 1 d PGDU C -1
H556 H 1.0202 0.9023 0.5589 0.163 Uiso 0.139(2) 1 calc PR C -1
Cl57 Cl 0.8926(7) 0.9422(7) 0.7108(6) 0.1357(18) Uiso 0.195(2) 1 d PDU D -2
Cl58 Cl 0.8795(7) 0.9177(8) 0.5844(6) 0.1357(18) Uiso 0.195(2) 1 d PDU D -2
C561 C 0.9536(7) 0.9440(7) 0.6748(7) 0.1357(18) Uiso 0.195(2) 1 d PGDU D -2
C562 C 0.9475(7) 0.9326(9) 0.6172(7) 0.1357(18) Uiso 0.195(2) 1 d PGDU D -2
C563 C 0.9985(9) 0.9338(13) 0.5870(9) 0.1357(18) Uiso 0.195(2) 1 d PGDU D -2
H563 H 0.9943 0.9260 0.5477 0.163 Uiso 0.195(2) 1 calc PR D -2
C564 C 1.0555(9) 0.9464(16) 0.6145(11) 0.1357(18) Uiso 0.195(2) 1 d PGDU D -2
H564 H 1.0903 0.9472 0.5939 0.163 Uiso 0.195(2) 1 calc PR D -2
C565 C 1.0616(9) 0.9578(17) 0.6721(12) 0.1357(18) Uiso 0.195(2) 1 d PGDU D -2
H565 H 1.1006 0.9664 0.6909 0.163 Uiso 0.195(2) 1 calc PR D -2
C566 C 1.0106(8) 0.9566(13) 0.7023(9) 0.1357(18) Uiso 0.195(2) 1 d PGDU D -2
H566 H 1.0148 0.9644 0.7417 0.163 Uiso 0.195(2) 1 calc PR D -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N102 Mn01 N104 150.15(17) . .
N102 Mn01 N103 86.10(17) . .
N104 Mn01 N103 87.30(17) . .
N102 Mn01 N101 86.65(18) . .
N104 Mn01 N101 86.95(17) . .
N103 Mn01 N101 154.58(11) . .
N102 Mn01 N203 111.2(3) . .
N104 Mn01 N203 98.4(3) . .
N103 Mn01 N203 96.9(3) . .
N101 Mn01 N203 108.4(3) . .
N102 Mn01 N403 103.5(3) . .
N104 Mn01 N403 106.2(3) . .
N103 Mn01 N403 97.2(6) . .
N101 Mn01 N403 108.2(6) . .
N203 Mn01 N403 7.8(4) . .
C104 N101 C101 107.2(3) . .
C104 N101 Mn01 127.1(4) . .
C101 N101 Mn01 125.2(3) . .
C109 N102 C106 106.7(5) . .
C109 N102 Mn01 126.0(3) . .
C106 N102 Mn01 125.6(3) . .
C111 N103 C114 107.6(3) . .
C111 N103 Mn01 126.9(4) . .
C114 N103 Mn01 125.4(4) . .
C119 N104 C116 107.3(5) . .
C119 N104 Mn01 125.0(3) . .
C116 N104 Mn01 126.4(3) . .
C120 C101 N101 126.1(4) . .
C120 C101 C102 125.8(5) . .
N101 C101 C102 108.1(5) . .
C103 C102 C101 108.4(5) . .
C102 C103 C104 105.7(5) . .
N101 C104 C105 124.8(5) . .
N101 C104 C103 110.4(5) . .
C105 C104 C103 124.5(5) . .
C106 C105 C104 126.6(5) . .
C106 C105 C127 118.1(5) . .
C104 C105 C127 115.1(5) . .
N102 C106 C107 108.7(5) . .
N102 C106 C105 125.2(5) . .
C107 C106 C105 126.1(5) . .
C108 C107 C106 108.6(5) . .
C107 C108 C109 106.6(5) . .
N102 C109 C110 126.1(5) . .
N102 C109 C108 109.4(5) . .
C110 C109 C108 124.2(5) . .
C109 C110 C111 125.4(5) . .
C109 C110 C133 118.7(5) . .
C111 C110 C133 115.8(4) . .
N103 C111 C110 125.3(4) . .
N103 C111 C112 109.0(5) . .
C110 C111 C112 125.2(5) . .
C113 C112 C111 106.8(5) . .
C112 C113 C114 108.7(5) . .
N103 C114 C115 127.5(4) . .
N103 C114 C113 107.8(5) . .
C115 C114 C113 124.7(5) . .
C114 C115 C116 125.7(5) . .
C114 C115 C139 117.6(4) . .
C116 C115 C139 116.4(5) . .
N104 C116 C115 124.9(5) . .
N104 C116 C117 109.5(5) . .
C115 C116 C117 125.6(5) . .
C118 C117 C116 107.3(5) . .
C117 C118 C119 106.5(5) . .
N104 C119 C120 126.4(5) . .
N104 C119 C118 109.3(5) . .
C120 C119 C118 124.1(5) . .
C101 C120 C119 126.1(5) . .
C101 C120 C121 117.3(4) . .
C119 C120 C121 116.5(5) . .
C122 C121 C126 120.0 . .
C122 C121 C120 121.7(4) . .
C126 C121 C120 118.3(4) . .
C123 C122 C121 120.0 . .
C122 C123 C124 120.0 . .
C123 C124 C125 120.0 . .
C126 C125 C124 120.0 . .
C125 C126 C121 120.0 . .
C128 C127 C132 120.0 . .
C128 C127 C105 120.2(3) . .
C132 C127 C105 119.8(3) . .
C127 C128 C129 120.0 . .
C130 C129 C128 120.0 . .
C129 C130 C131 120.0 . .
C130 C131 C132 120.0 . .
C131 C132 C127 120.0 . .
C134 C133 C138 120.0 . .
C134 C133 C110 120.5(3) . .
C138 C133 C110 119.5(3) . .
C135 C134 C133 120.0 . .
C134 C135 C136 120.0 . .
C137 C136 C135 120.0 . .
C138 C137 C136 120.0 . .
C137 C138 C133 120.0 . .
C140 C139 C144 120.0 . .
C140 C139 C115 119.6(3) . .
C144 C139 C115 120.4(3) . .
C141 C140 C139 120.0 . .
C142 C141 C140 120.0 . .
C141 C142 C143 120.0 . .
C144 C143 C142 120.0 . .
C143 C144 C139 120.0 . .
C201 N201 C201 110.4(4) 3_665 .
C201 N201 C201 110.4(4) 3_665 4_565
C201 N201 C201 110.4(4) . 4_565
C206 N202 C206 110.6(5) 3_665 4_565
C206 N202 C206 110.6(5) 3_665 .
C206 N202 C206 110.6(5) 4_565 .
N201 C201 C202 111.9(7) . .
N203 C202 C201 113.8(11) . .
C202 N203 C203 114.7(11) . .
C202 N203 Mn01 121.2(9) . .
C203 N203 Mn01 122.4(7) . .
N203 C203 C204 123.5(8) . .
N204 C204 C203 119.0(7) . .
C204 N204 C205 117.5(6) . .
N204 C205 C206 108.6(7) . .
N202 C206 C205 107.0(6) . .
C401 N401 C401 110.9(14) 3_665 .
C401 N401 C401 110.9(14) 3_665 4_565
C401 N401 C401 110.9(14) . 4_565
C406 N402 C406 106.5(17) 3_665 4_565
C406 N402 C406 106.5(17) 3_665 .
C406 N402 C406 106.5(17) 4_565 .
C402 C401 N401 110(3) . .
C401 C402 N403 117(3) . .
C402 N403 C403 123(2) . .
C402 N403 Mn01 123.4(16) . .
C403 N403 Mn01 108.5(16) . .
C404 C403 N403 123(3) . .
N404 C404 C403 114(3) . .
C404 N404 C405 120(3) . .
C406 C405 N404 123(4) . .
N402 C406 C405 113(3) . .
C2S C1S C6S 120.0 . .
C2S C1S Cl1 120.00(18) . .
C6S C1S Cl1 120.00(18) . .
C1S C2S C3S 120.0 . .
C1S C2S Cl2 120.01(18) . .
C3S C2S Cl2 119.99(18) . .
C2S C3S C4S 120.0 . .
C5S C4S C3S 120.0 . .
C4S C5S C6S 120.0 . .
C5S C6S C1S 120.0 . .
C12S C11S C16S 120.0 . .
C12S C11S Cl3 119.97(18) . .
C16S C11S Cl3 120.03(18) . .
C13S C12S C11S 120.0 . .
C13S C12S Cl4 120.02(18) . .
C11S C12S Cl4 119.98(18) . .
C12S C13S C14S 120.0 . .
C13S C14S C15S 120.0 . .
C16S C15S C14S 120.0 . .
C15S C16S C11S 120.0 . .
C306 C301 C305 120.0(11) . .
C306 C301 C302 118.4(11) . .
C305 C301 C302 104.6(10) . .
C307 C302 C303 116.1(12) . .
C307 C302 C301 121.3(12) . .
C303 C302 C301 108.2(10) . .
C308 C303 C304 121.7(13) . .
C308 C303 C302 121.9(12) . .
C304 C303 C302 105.7(9) . .
C303 C304 C305 110.3(11) . .
C303 C304 C309 120.0(11) . .
C305 C304 C309 115.8(10) . .
C301 C305 C310 120.7(11) . .
C301 C305 C304 110.9(10) . .
C310 C305 C304 116.8(11) . .
C313 C306 C301 118.8(10) . .
C313 C306 C312 111.6(11) . .
C301 C306 C312 118.0(11) . .
C302 C307 C315 126.0(14) . .
C302 C307 C314 120.7(12) . .
C315 C307 C314 103.9(11) . .
C303 C308 C317 121.4(11) . .
C303 C308 C316 119.5(13) . .
C317 C308 C316 104.4(10) . .
C319 C309 C304 122.6(11) . .
C319 C309 C318 110.0(12) . .
C304 C309 C318 113.5(10) . .
C305 C310 C311 120.8(10) . .
C305 C310 C320 121.1(10) . .
C311 C310 C320 106.0(11) . .
C312 C311 C310 118.5(10) . .
C312 C311 C322 117.2(11) . .
C310 C311 C322 112.0(10) . .
C311 C312 C306 121.8(10) . .
C311 C312 C323 123.6(11) . .
C306 C312 C323 105.7(9) . .
C314 C313 C306 122.5(12) . .
C314 C313 C324 118.0(12) . .
C306 C313 C324 110.9(10) . .
C313 C314 C325 118.9(12) . .
C313 C314 C307 117.8(11) . .
C325 C314 C307 109.0(10) . .
C316 C315 C326 117.5(11) . .
C316 C315 C307 119.3(12) . .
C326 C315 C307 110.5(11) . .
C315 C316 C327 123.1(12) . .
C315 C316 C308 117.0(11) . .
C327 C316 C308 110.9(11) . .
C318 C317 C308 119.9(12) . .
C318 C317 C328 123.0(13) . .
C308 C317 C328 108.4(11) . .
C317 C318 C309 123.3(13) . .
C317 C318 C329 115.7(11) . .
C309 C318 C329 108.4(11) . .
C320 C319 C309 123.7(13) . .
C320 C319 C330 120.7(13) . .
C309 C319 C330 106.6(12) . .
C319 C320 C310 119.9(12) . .
C319 C320 C321 122.9(12) . .
C310 C320 C321 108.5(9) . .
C332 C321 C322 121.9(13) . .
C332 C321 C320 121.3(11) . .
C322 C321 C320 105.1(10) . .
C311 C322 C321 108.2(10) . .
C311 C322 C333 119.9(11) . .
C321 C322 C333 122.8(12) . .
C334 C323 C312 113.1(11) . .
C334 C323 C324 125.8(13) . .
C312 C323 C324 106.4(9) . .
C335 C324 C313 123.1(12) . .
C335 C324 C323 123.8(12) . .
C313 C324 C323 104.8(10) . .
C336 C325 C314 126.3(11) . .
C336 C325 C326 115.6(11) . .
C314 C325 C326 109.1(12) . .
C337 C326 C315 119.4(11) . .
C337 C326 C325 124.4(12) . .
C315 C326 C325 107.5(11) . .
C328 C327 C316 107.3(9) . .
C328 C327 C338 125.4(9) . .
C316 C327 C338 118.3(11) . .
C339 C328 C327 119.9(9) . .
C339 C328 C317 121.9(11) . .
C327 C328 C317 108.8(10) . .
C340 C329 C330 134.4(14) . .
C340 C329 C318 119.1(12) . .
C330 C329 C318 99.7(11) . .
C329 C330 C331 118.3(12) . .
C329 C330 C319 114.4(12) . .
C331 C330 C319 112.8(11) . .
C330 C331 C332 127.6(12) . .
C330 C331 C342 110.8(12) . .
C332 C331 C342 115.6(12) . .
C321 C332 C343 114.4(13) . .
C321 C332 C331 114.7(12) . .
C343 C332 C331 121.9(12) . .
C334 C333 C344 123.4(13) . .
C334 C333 C322 115.5(12) . .
C344 C333 C322 111.6(11) . .
C323 C334 C333 130.4(13) . .
C323 C334 C345 108.6(11) . .
C333 C334 C345 114.5(12) . .
C324 C335 C346 113.6(11) . .
C324 C335 C336 121.6(12) . .
C346 C335 C336 116.2(10) . .
C347 C336 C325 124.9(12) . .
C347 C336 C335 118.0(12) . .
C325 C336 C335 111.8(11) . .
C338 C337 C326 124.5(10) . .
C338 C337 C348 115.8(9) . .
C326 C337 C348 112.3(11) . .
C337 C338 C349 122.5(9) . .
C337 C338 C327 116.7(9) . .
C349 C338 C327 113.1(9) . .
C328 C339 C340 114.9(10) . .
C328 C339 C350 119.2(9) . .
C340 C339 C350 118.5(9) . .
C329 C340 C339 124.8(12) . .
C329 C340 C341 111.9(12) . .
C339 C340 C341 114.5(10) . .
C352 C341 C340 123.0(11) . .
C352 C341 C342 108.4(11) . .
C340 C341 C342 119.1(12) . .
C353 C342 C341 105.8(12) . .
C353 C342 C331 122.4(12) . .
C341 C342 C331 122.5(12) . .
C344 C343 C332 126.3(14) . .
C344 C343 C354 102.2(12) . .
C332 C343 C354 124.1(12) . .
C343 C344 C333 121.5(13) . .
C343 C344 C355 109.0(13) . .
C333 C344 C355 121.3(10) . .
C356 C345 C346 110.8(13) . .
C356 C345 C334 118.1(10) . .
C346 C345 C334 120.5(11) . .
C357 C346 C345 107.8(11) . .
C357 C346 C335 121.1(11) . .
C345 C346 C335 124.4(11) . .
C336 C347 C358 123.9(13) . .
C336 C347 C348 118.8(12) . .
C358 C347 C348 109.1(11) . .
C347 C348 C359 105.8(10) . .
C347 C348 C337 121.8(11) . .
C359 C348 C337 120.5(10) . .
C360 C349 C338 118.3(10) . .
C360 C349 C350 109.2(9) . .
C338 C349 C350 123.1(9) . .
C351 C350 C349 111.3(9) . .
C351 C350 C339 121.2(10) . .
C349 C350 C339 117.8(9) . .
C352 C351 C350 120.7(11) . .
C352 C351 C361 119.9(9) . .
C350 C351 C361 110.0(9) . .
C351 C352 C341 121.8(11) . .
C351 C352 C362 115.4(10) . .
C341 C352 C362 111.3(11) . .
C362 C353 C342 113.1(10) . .
C362 C353 C354 113.7(10) . .
C342 C353 C354 118.2(11) . .
C343 C354 C363 117.5(10) . .
C343 C354 C353 116.9(11) . .
C363 C354 C353 114.1(11) . .
C356 C355 C363 121.1(14) . .
C356 C355 C344 116.5(13) . .
C363 C355 C344 113.9(12) . .
C355 C356 C345 125.5(15) . .
C355 C356 C364 114.2(12) . .
C345 C356 C364 107.8(11) . .
C346 C357 C358 119.4(12) . .
C346 C357 C364 113.0(12) . .
C358 C357 C364 115.0(11) . .
C347 C358 C357 120.5(13) . .
C347 C358 C365 110.4(10) . .
C357 C358 C365 116.1(11) . .
C360 C359 C365 124.4(12) . .
C360 C359 C348 116.1(12) . .
C365 C359 C348 111.8(11) . .
C359 C360 C349 126.5(12) . .
C359 C360 C361 117.5(10) . .
C349 C360 C361 104.8(9) . .
C367 C361 C351 125.0(10) . .
C367 C361 C360 116.4(9) . .
C351 C361 C360 104.4(8) . .
C368 C362 C353 127.1(11) . .
C368 C362 C352 119.9(10) . .
C353 C362 C352 101.3(10) . .
C369 C363 C355 122.7(12) . .
C369 C363 C354 126.4(10) . .
C355 C363 C354 97.3(12) . .
C370 C364 C357 124.2(12) . .
C370 C364 C356 126.4(11) . .
C357 C364 C356 100.3(12) . .
C366 C365 C359 119.5(10) . .
C366 C365 C358 122.4(11) . .
C359 C365 C358 102.6(10) . .
C365 C366 C370 123.1(12) . .
C365 C366 C367 120.9(10) . .
C370 C366 C367 105.5(10) . .
C361 C367 C368 116.2(10) . .
C361 C367 C366 121.2(10) . .
C368 C367 C366 110.0(10) . .
C362 C368 C369 124.2(13) . .
C362 C368 C367 123.4(10) . .
C369 C368 C367 101.6(9) . .
C363 C369 C370 121.4(12) . .
C363 C369 C368 114.3(11) . .
C370 C369 C368 113.8(11) . .
C366 C370 C364 118.8(12) . .
C366 C370 C369 108.8(11) . .
C364 C370 C369 113.9(13) . .
C606 C601 C605 120.1(11) . .
C606 C601 C602 118.3(11) . .
C605 C601 C602 104.6(10) . .
C607 C602 C603 116.1(12) . .
C607 C602 C601 121.3(13) . .
C603 C602 C601 108.2(10) . .
C608 C603 C604 121.6(13) . .
C608 C603 C602 121.9(12) . .
C604 C603 C602 105.7(10) . .
C603 C604 C605 110.3(11) . .
C603 C604 C609 120.0(11) . .
C605 C604 C609 115.9(10) . .
C601 C605 C610 120.7(11) . .
C601 C605 C604 111.0(10) . .
C610 C605 C604 116.8(11) . .
C613 C606 C601 118.9(10) . .
C613 C606 C612 111.5(11) . .
C601 C606 C612 117.9(11) . .
C602 C607 C615 126.0(14) . .
C602 C607 C614 120.8(12) . .
C615 C607 C614 104.0(12) . .
C603 C608 C617 121.5(11) . .
C603 C608 C616 119.6(13) . .
C617 C608 C616 104.4(10) . .
C619 C609 C604 122.5(12) . .
C619 C609 C618 110.0(12) . .
C604 C609 C618 113.5(10) . .
C605 C610 C611 120.8(10) . .
C605 C610 C620 121.1(10) . .
C611 C610 C620 106.0(11) . .
C612 C611 C610 118.5(10) . .
C612 C611 C622 117.2(11) . .
C610 C611 C622 112.0(10) . .
C611 C612 C606 121.8(10) . .
C611 C612 C623 123.6(11) . .
C606 C612 C623 105.7(10) . .
C614 C613 C606 122.4(12) . .
C614 C613 C624 118.0(12) . .
C606 C613 C624 110.9(10) . .
C613 C614 C625 118.9(12) . .
C613 C614 C607 117.8(11) . .
C625 C614 C607 109.0(10) . .
C616 C615 C626 117.5(11) . .
C616 C615 C607 119.3(12) . .
C626 C615 C607 110.5(11) . .
C615 C616 C627 123.1(12) . .
C615 C616 C608 117.0(11) . .
C627 C616 C608 110.9(11) . .
C618 C617 C608 119.9(12) . .
C618 C617 C628 123.0(13) . .
C608 C617 C628 108.4(11) . .
C617 C618 C609 123.3(13) . .
C617 C618 C629 115.7(12) . .
C609 C618 C629 108.4(11) . .
C620 C619 C609 123.7(13) . .
C620 C619 C630 120.7(13) . .
C609 C619 C630 106.5(12) . .
C619 C620 C610 119.9(12) . .
C619 C620 C621 122.9(12) . .
C610 C620 C621 108.5(9) . .
C632 C621 C622 121.9(13) . .
C632 C621 C620 121.3(11) . .
C622 C621 C620 105.1(10) . .
C611 C622 C621 108.2(10) . .
C611 C622 C633 119.9(11) . .
C621 C622 C633 122.9(12) . .
C634 C623 C612 113.1(11) . .
C634 C623 C624 125.9(13) . .
C612 C623 C624 106.4(9) . .
C635 C624 C613 123.1(12) . .
C635 C624 C623 123.7(12) . .
C613 C624 C623 104.8(10) . .
C636 C625 C614 126.3(11) . .
C636 C625 C626 115.6(11) . .
C614 C625 C626 109.1(12) . .
C637 C626 C615 119.4(11) . .
C637 C626 C625 124.3(12) . .
C615 C626 C625 107.5(11) . .
C628 C627 C616 107.3(10) . .
C628 C627 C638 125.3(9) . .
C616 C627 C638 118.3(11) . .
C639 C628 C627 119.8(9) . .
C639 C628 C617 121.8(11) . .
C627 C628 C617 108.8(10) . .
C640 C629 C630 134.5(14) . .
C640 C629 C618 119.1(12) . .
C630 C629 C618 99.6(11) . .
C629 C630 C631 118.4(12) . .
C629 C630 C619 114.4(12) . .
C631 C630 C619 112.8(11) . .
C630 C631 C632 127.6(12) . .
C630 C631 C642 110.7(12) . .
C632 C631 C642 115.6(12) . .
C621 C632 C643 114.4(13) . .
C621 C632 C631 114.7(12) . .
C643 C632 C631 122.0(12) . .
C634 C633 C644 123.3(13) . .
C634 C633 C622 115.4(12) . .
C644 C633 C622 111.5(11) . .
C623 C634 C633 130.4(13) . .
C623 C634 C645 108.5(11) . .
C633 C634 C645 114.5(12) . .
C624 C635 C646 113.5(11) . .
C624 C635 C636 121.6(12) . .
C646 C635 C636 116.2(10) . .
C647 C636 C625 124.9(12) . .
C647 C636 C635 118.0(12) . .
C625 C636 C635 111.8(11) . .
C638 C637 C626 124.5(10) . .
C638 C637 C648 115.8(9) . .
C626 C637 C648 112.3(11) . .
C637 C638 C649 122.5(10) . .
C637 C638 C627 116.8(10) . .
C649 C638 C627 113.1(9) . .
C628 C639 C640 115.0(10) . .
C628 C639 C650 119.3(10) . .
C640 C639 C650 118.6(9) . .
C629 C640 C639 124.7(12) . .
C629 C640 C641 111.8(12) . .
C639 C640 C641 114.5(10) . .
C652 C641 C640 123.0(11) . .
C652 C641 C642 108.4(11) . .
C640 C641 C642 119.1(12) . .
C653 C642 C641 105.8(12) . .
C653 C642 C631 122.3(12) . .
C641 C642 C631 122.5(12) . .
C644 C643 C632 126.3(14) . .
C644 C643 C654 102.2(12) . .
C632 C643 C654 124.1(12) . .
C643 C644 C633 121.6(14) . .
C643 C644 C655 109.0(13) . .
C633 C644 C655 121.3(10) . .
C646 C645 C656 110.8(13) . .
C646 C645 C634 120.5(12) . .
C656 C645 C634 118.1(10) . .
C657 C646 C645 107.8(11) . .
C657 C646 C635 121.0(11) . .
C645 C646 C635 124.4(12) . .
C636 C647 C658 123.9(13) . .
C636 C647 C648 118.8(13) . .
C658 C647 C648 109.2(11) . .
C647 C648 C659 105.8(10) . .
C647 C648 C637 121.9(11) . .
C659 C648 C637 120.5(10) . .
C660 C649 C638 118.3(10) . .
C660 C649 C650 109.2(9) . .
C638 C649 C650 123.1(10) . .
C651 C650 C649 111.3(9) . .
C651 C650 C639 121.3(10) . .
C649 C650 C639 117.7(10) . .
C652 C651 C650 120.6(11) . .
C652 C651 C661 119.9(9) . .
C650 C651 C661 110.1(9) . .
C651 C652 C641 121.8(11) . .
C651 C652 C662 115.3(10) . .
C641 C652 C662 111.3(11) . .
C662 C653 C642 113.1(10) . .
C662 C653 C654 113.6(10) . .
C642 C653 C654 118.2(11) . .
C643 C654 C663 117.5(10) . .
C643 C654 C653 116.9(11) . .
C663 C654 C653 114.2(11) . .
C656 C655 C663 121.1(14) . .
C656 C655 C644 116.5(13) . .
C663 C655 C644 113.8(12) . .
C655 C656 C645 125.5(15) . .
C655 C656 C664 114.1(12) . .
C645 C656 C664 107.7(11) . .
C646 C657 C658 119.4(12) . .
C646 C657 C664 113.0(12) . .
C658 C657 C664 114.9(11) . .
C647 C658 C657 120.6(13) . .
C647 C658 C665 110.4(10) . .
C657 C658 C665 116.1(11) . .
C660 C659 C665 124.4(12) . .
C660 C659 C648 116.1(12) . .
C665 C659 C648 111.8(11) . .
C659 C660 C649 126.4(12) . .
C659 C660 C661 117.4(10) . .
C649 C660 C661 104.9(9) . .
C667 C661 C651 125.1(10) . .
C667 C661 C660 116.4(10) . .
C651 C661 C660 104.4(8) . .
C668 C662 C653 127.1(11) . .
C668 C662 C652 120.0(10) . .
C653 C662 C652 101.3(10) . .
C669 C663 C655 122.7(12) . .
C669 C663 C654 126.4(10) . .
C655 C663 C654 97.3(12) . .
C670 C664 C657 124.2(12) . .
C670 C664 C656 126.4(12) . .
C657 C664 C656 100.3(12) . .
C666 C665 C659 119.5(11) . .
C666 C665 C658 122.4(11) . .
C659 C665 C658 102.6(10) . .
C665 C666 C670 123.1(12) . .
C665 C666 C667 120.9(10) . .
C670 C666 C667 105.5(10) . .
C661 C667 C668 116.2(10) . .
C661 C667 C666 121.2(10) . .
C668 C667 C666 110.0(10) . .
C662 C668 C669 124.2(13) . .
C662 C668 C667 123.4(10) . .
C669 C668 C667 101.6(10) . .
C663 C669 C670 121.4(12) . .
C663 C669 C668 114.2(11) . .
C670 C669 C668 113.8(11) . .
C666 C670 C664 118.8(12) . .
C666 C670 C669 108.8(11) . .
C664 C670 C669 114.0(13) . .
C512 C511 C516 120.0 . .
C512 C511 Cl51 120.00(8) . .
C516 C511 Cl51 120.00(8) . .
C513 C512 C511 120.0 . .
C513 C512 Cl52 119.98(8) . .
C511 C512 Cl52 119.98(8) . .
C512 C513 C514 120.0 . .
C513 C514 C515 120.0 . .
C516 C515 C514 120.0 . .
C515 C516 C511 120.0 . .
C522 C521 C526 120.0 . .
C522 C521 Cl53 119.97(18) . .
C526 C521 Cl53 120.03(18) . .
C521 C522 C523 120.0 . .
C521 C522 Cl54 119.98(18) . .
C523 C522 Cl54 120.02(18) . .
C524 C523 C522 120.0 . .
C523 C524 C525 120.0 . .
C524 C525 C526 120.0 . .
C525 C526 C521 120.0 . .
C552 C551 C556 120.0 . .
C552 C551 Cl55 119.92(18) . .
C556 C551 Cl55 120.08(18) . .
C553 C552 C551 120.0 . .
C553 C552 Cl56 120.04(18) . .
C551 C552 Cl56 119.95(18) . .
C554 C553 C552 120.0 . .
C555 C554 C553 120.0 . .
C554 C555 C556 120.0 . .
C555 C556 C551 120.0 . .
C562 C561 C566 120.0 . .
C562 C561 Cl57 119.96(18) . .
C566 C561 Cl57 120.04(18) . .
C561 C562 C563 120.0 . .
C561 C562 Cl58 119.97(18) . .
C563 C562 Cl58 120.03(18) . .
C562 C563 C564 120.0 . .
C565 C564 C563 120.0 . .
C566 C565 C564 120.0 . .
C565 C566 C561 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn01 N102 2.109(4) .
Mn01 N104 2.128(5) .
Mn01 N103 2.133(3) .
Mn01 N101 2.134(3) .
Mn01 N203 2.283(10) .
Mn01 N403 2.29(2) .
N101 C104 1.330(7) .
N101 C101 1.384(7) .
N102 C109 1.356(7) .
N102 C106 1.388(7) .
N103 C111 1.356(7) .
N103 C114 1.382(7) .
N104 C119 1.353(7) .
N104 C116 1.375(7) .
C101 C120 1.378(8) .
C101 C102 1.443(7) .
C102 C103 1.331(7) .
C103 C104 1.464(7) .
C104 C105 1.414(8) .
C105 C106 1.403(8) .
C105 C127 1.486(6) .
C106 C107 1.402(8) .
C107 C108 1.346(8) .
C108 C109 1.433(8) .
C109 C110 1.395(7) .
C110 C111 1.410(8) .
C110 C133 1.496(6) .
C111 C112 1.466(7) .
C112 C113 1.318(7) .
C113 C114 1.453(7) .
C114 C115 1.383(8) .
C115 C116 1.427(7) .
C115 C139 1.505(6) .
C116 C117 1.433(9) .
C117 C118 1.356(9) .
C118 C119 1.459(9) .
C119 C120 1.411(8) .
C120 C121 1.513(6) .
C121 C122 1.3900 .
C121 C126 1.3900 .
C122 C123 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C125 C126 1.3900 .
C127 C128 1.3900 .
C127 C132 1.3900 .
C128 C129 1.3900 .
C129 C130 1.3900 .
C130 C131 1.3900 .
C131 C132 1.3900 .
C133 C134 1.3900 .
C133 C138 1.3900 .
C134 C135 1.3900 .
C135 C136 1.3900 .
C136 C137 1.3900 .
C137 C138 1.3900 .
C139 C140 1.3900 .
C139 C144 1.3900 .
C140 C141 1.3900 .
C141 C142 1.3900 .
C142 C143 1.3900 .
C143 C144 1.3900 .
N201 C201 1.447(6) 3_665
N201 C201 1.447(6) .
N201 C201 1.447(6) 4_565
N202 C206 1.479(8) 3_665
N202 C206 1.479(8) 4_565
N202 C206 1.479(8) .
C201 C202 1.462(15) .
C202 N203 1.31(2) .
N203 C203 1.354(14) .
C203 C204 1.568(14) .
C204 N204 1.243(9) .
N204 C205 1.402(10) .
C205 C206 1.553(11) .
N401 C401 1.61(3) 3_665
N401 C401 1.61(3) .
N401 C401 1.61(3) 4_565
N402 C406 1.480(9) 3_665
N402 C406 1.480(9) 4_565
N402 C406 1.480(9) .
C401 C402 1.26(4) .
C402 N403 1.28(3) .
N403 C403 1.59(5) .
C403 C404 1.36(4) .
C404 N404 1.27(3) .
N404 C405 1.58(5) .
C405 C406 1.553(11) .
Cl1 C1S 1.659(9) .
Cl2 C2S 1.659(9) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C3S C4S 1.3900 .
C4S C5S 1.3900 .
C5S C6S 1.3900 .
Cl3 C11S 1.659(9) .
Cl4 C12S 1.659(9) .
C11S C12S 1.3900 .
C11S C16S 1.3900 .
C12S C13S 1.3900 .
C13S C14S 1.3900 .
C14S C15S 1.3900 .
C15S C16S 1.3900 .
C301 C306 1.396(15) .
C301 C305 1.397(17) .
C301 C302 1.512(16) .
C302 C307 1.224(18) .
C302 C303 1.512(18) .
C303 C308 1.328(15) .
C303 C304 1.380(15) .
C304 C305 1.469(16) .
C304 C309 1.494(18) .
C305 C310 1.411(16) .
C306 C313 1.383(18) .
C306 C312 1.480(15) .
C307 C315 1.458(16) .
C307 C314 1.518(18) .
C308 C317 1.459(18) .
C308 C316 1.475(18) .
C309 C319 1.312(17) .
C309 C318 1.500(17) .
C310 C311 1.421(15) .
C310 C320 1.475(17) .
C311 C312 1.361(15) .
C311 C322 1.455(17) .
C312 C323 1.502(17) .
C313 C314 1.360(16) .
C313 C324 1.475(17) .
C314 C325 1.389(17) .
C315 C316 1.367(17) .
C315 C326 1.416(17) .
C316 C327 1.438(15) .
C317 C318 1.278(16) .
C317 C328 1.482(15) .
C318 C329 1.571(19) .
C319 C320 1.290(15) .
C319 C330 1.529(18) .
C320 C321 1.535(18) .
C321 C332 1.348(17) .
C321 C322 1.456(17) .
C322 C333 1.475(19) .
C323 C334 1.331(18) .
C323 C324 1.564(16) .
C324 C335 1.241(16) .
C325 C336 1.378(17) .
C325 C326 1.465(17) .
C326 C337 1.407(14) .
C327 C328 1.410(15) .
C327 C338 1.449(14) .
C328 C339 1.364(14) .
C329 C340 1.294(16) .
C329 C330 1.395(18) .
C330 C331 1.441(19) .
C331 C332 1.463(19) .
C331 C342 1.518(19) .
C332 C343 1.409(18) .
C333 C334 1.343(16) .
C333 C344 1.430(19) .
C334 C345 1.56(2) .
C335 C346 1.497(16) .
C335 C336 1.552(17) .
C336 C347 1.333(19) .
C337 C338 1.354(14) .
C337 C348 1.487(16) .
C338 C349 1.427(14) .
C339 C340 1.450(15) .
C339 C350 1.489(16) .
C340 C341 1.460(17) .
C341 C352 1.376(18) .
C341 C342 1.479(18) .
C342 C353 1.459(17) .
C343 C344 1.386(14) .
C343 C354 1.440(19) .
C344 C355 1.44(2) .
C345 C356 1.397(19) .
C345 C346 1.397(15) .
C346 C357 1.347(17) .
C347 C358 1.392(17) .
C347 C348 1.426(17) .
C348 C359 1.461(18) .
C349 C360 1.351(15) .
C349 C350 1.454(15) .
C350 C351 1.352(14) .
C351 C352 1.352(15) .
C351 C361 1.397(15) .
C352 C362 1.560(16) .
C353 C362 1.429(18) .
C353 C354 1.530(16) .
C354 C363 1.449(18) .
C355 C356 1.327(18) .
C355 C363 1.431(17) .
C356 C364 1.52(2) .
C357 C358 1.477(17) .
C357 C364 1.485(17) .
C358 C365 1.505(17) .
C359 C360 1.314(15) .
C359 C365 1.421(16) .
C360 C361 1.622(15) .
C361 C367 1.316(14) .
C362 C368 1.247(16) .
C363 C369 1.375(17) .
C364 C370 1.385(19) .
C365 C366 1.338(16) .
C366 C370 1.364(17) .
C366 C367 1.509(16) .
C367 C368 1.453(16) .
C368 C369 1.422(15) .
C369 C370 1.413(17) .
C601 C606 1.396(15) .
C601 C605 1.397(17) .
C601 C602 1.512(16) .
C602 C607 1.224(18) .
C602 C603 1.512(18) .
C603 C608 1.328(15) .
C603 C604 1.380(15) .
C604 C605 1.469(16) .
C604 C609 1.494(18) .
C605 C610 1.411(16) .
C606 C613 1.383(18) .
C606 C612 1.480(15) .
C607 C615 1.458(16) .
C607 C614 1.518(18) .
C608 C617 1.459(18) .
C608 C616 1.475(18) .
C609 C619 1.312(17) .
C609 C618 1.500(17) .
C610 C611 1.421(15) .
C610 C620 1.475(17) .
C611 C612 1.360(15) .
C611 C622 1.455(17) .
C612 C623 1.502(18) .
C613 C614 1.360(16) .
C613 C624 1.475(17) .
C614 C625 1.388(17) .
C615 C616 1.367(17) .
C615 C626 1.417(17) .
C616 C627 1.438(15) .
C617 C618 1.278(17) .
C617 C628 1.482(15) .
C618 C629 1.571(19) .
C619 C620 1.290(15) .
C619 C630 1.529(18) .
C620 C621 1.535(18) .
C621 C632 1.348(17) .
C621 C622 1.456(17) .
C622 C633 1.475(19) .
C623 C634 1.331(18) .
C623 C624 1.564(16) .
C624 C635 1.241(16) .
C625 C636 1.378(17) .
C625 C626 1.465(17) .
C626 C637 1.407(14) .
C627 C628 1.410(15) .
C627 C638 1.449(14) .
C628 C639 1.364(14) .
C629 C640 1.294(17) .
C629 C630 1.395(17) .
C630 C631 1.441(19) .
C631 C632 1.463(19) .
C631 C642 1.518(19) .
C632 C643 1.409(18) .
C633 C634 1.344(16) .
C633 C644 1.430(19) .
C634 C645 1.56(2) .
C635 C646 1.497(16) .
C635 C636 1.552(17) .
C636 C647 1.333(19) .
C637 C638 1.354(14) .
C637 C648 1.487(16) .
C638 C649 1.427(14) .
C639 C640 1.450(15) .
C639 C650 1.489(16) .
C640 C641 1.461(17) .
C641 C652 1.376(18) .
C641 C642 1.479(18) .
C642 C653 1.459(17) .
C643 C644 1.386(14) .
C643 C654 1.440(19) .
C644 C655 1.44(2) .
C645 C646 1.397(15) .
C645 C656 1.397(19) .
C646 C657 1.347(17) .
C647 C658 1.392(17) .
C647 C648 1.426(17) .
C648 C659 1.461(18) .
C649 C660 1.351(15) .
C649 C650 1.454(15) .
C650 C651 1.352(14) .
C651 C652 1.352(15) .
C651 C661 1.397(15) .
C652 C662 1.560(16) .
C653 C662 1.428(18) .
C653 C654 1.530(16) .
C654 C663 1.449(18) .
C655 C656 1.327(18) .
C655 C663 1.431(17) .
C656 C664 1.52(2) .
C657 C658 1.477(17) .
C657 C664 1.486(17) .
C658 C665 1.505(17) .
C659 C660 1.314(15) .
C659 C665 1.421(16) .
C660 C661 1.622(15) .
C661 C667 1.316(14) .
C662 C668 1.247(17) .
C663 C669 1.375(17) .
C664 C670 1.385(19) .
C665 C666 1.337(16) .
C666 C670 1.364(17) .
C666 C667 1.509(16) .
C667 C668 1.453(16) .
C668 C669 1.422(15) .
C669 C670 1.413(17) .
Cl51 C511 1.659(9) .
Cl52 C512 1.660(9) .
C511 C512 1.3900 .
C511 C516 1.3900 .
C512 C513 1.3900 .
C513 C514 1.3900 .
C514 C515 1.3900 .
C515 C516 1.3900 .
Cl53 C521 1.659(9) .
Cl54 C522 1.659(9) .
C521 C522 1.3900 .
C521 C526 1.3900 .
C522 C523 1.3900 .
C523 C524 1.3900 .
C524 C525 1.3900 .
C525 C526 1.3900 .
Cl55 C551 1.659(9) .
Cl56 C552 1.659(9) .
C551 C552 1.3900 .
C551 C556 1.3900 .
C552 C553 1.3900 .
C553 C554 1.3900 .
C554 C555 1.3900 .
C555 C556 1.3900 .
Cl57 C561 1.659(9) .
Cl58 C562 1.659(9) .
C561 C562 1.3900 .
C561 C566 1.3900 .
C562 C563 1.3900 .
C563 C564 1.3900 .
C564 C565 1.3900 .
C565 C566 1.3900 .
