#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/05/7020575.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_7020575
loop_
_publ_author_name
'Jones, Michael W.'
'Baldwin, Jack E.'
'Cowley, Andrew R.'
'Dilworth, Jonathan R.'
'Karpov, Alexei'
'Smiljanic, Nicolas'
'Thompson, Amber L.'
'Adlington, Robert M.'
_publ_section_title
;
 Synthesis of new bulky bis(pyrazolyl)methane carboxylate
 (heteroscorpionate) ligands and their complexes with iron, manganese and
 nickel.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14068
_journal_page_last               14086
_journal_paper_doi               10.1039/c2dt31859h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C88 H94 Mn N8 O12, 2(C H2 Cl2)'
_chemical_formula_sum            'C90 H98 Cl4 Mn N8 O12'
_chemical_formula_weight         1680.55
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-02-17
_audit_creation_method           CRYSTALS_ver_14.18
_cell_angle_alpha                79.745(2)
_cell_angle_beta                 66.043(2)
_cell_angle_gamma                84.906(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6238(3)
_cell_length_b                   13.0182(3)
_cell_length_c                   14.6494(4)
_cell_measurement_reflns_used    24723
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      3
_cell_volume                     2164.56(10)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            101578
_diffrn_reflns_theta_full        75.281
_diffrn_reflns_theta_max         76.817
_diffrn_reflns_theta_min         3.342
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies (Oxford Diffraction, 2002),
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             883
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0142
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9045
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0006932
_refine_ls_shift/su_mean         0.0000386
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.04P)² + 1.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0984
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0983
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7555
_reflns_number_total             9047
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.69
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0527
_oxford_refine_ls_scale          3.96(3)
_oxford_reflns_number_all        9047
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 002mwj11/6329
_cod_data_source_file            c2dt31859h.txt
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C90 H98 Cl4 Mn1 N8 O12'
_cod_database_code               7020575
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
EQUIV PART(1001,OCC) PART(1002,OCC)
WEIGHT -1 PART(1002,OCC)
REM RIDE CL ( 560,U'S) CL ( 561,U'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 18,X'S) H ( 181,X'S)
RIDE C ( 19,X'S) H ( 193,X'S) H ( 191,X'S) H ( 192,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S) H ( 203,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 252,X'S) H ( 253,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S) H ( 263,X'S) H ( 262,X'S)
RIDE C ( 27,X'S) H ( 271,X'S)
RIDE C ( 28,X'S) H ( 281,X'S)
RIDE C ( 29,X'S) H ( 291,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 37,X'S) H ( 371,X'S)
RIDE C ( 38,X'S) H ( 383,X'S) H ( 381,X'S) H ( 382,X'S)
RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S) H ( 393,X'S)
RIDE C ( 40,X'S) H ( 401,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 42,X'S) H ( 421,X'S)
RIDE C ( 43,X'S) H ( 431,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 49,X'S) H ( 491,X'S)
RIDE C ( 50,X'S) H ( 502,X'S) H ( 503,X'S) H ( 501,X'S)
RIDE C ( 51,X'S) H ( 511,X'S) H ( 513,X'S) H ( 512,X'S)
RIDE C ( 52,X'S) H ( 521,X'S)
RIDE C ( 53,X'S) H ( 531,X'S)
RIDE C ( 54,X'S) H ( 541,X'S)
RIDE C ( 55,X'S) H ( 551,X'S)
RIDE C ( 570,X'S) H (5701,X'S) H (5702,X'S)
RIDE C ( 571,X'S) H (5711,X'S) H (5712,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
SAME CL(560) C(570) CL(580) AND
CONT CL(580) C(570) CL(560) AND
CONT CL(561) C(571) CL(581) AND
CONT CL(581) C(571) CL(561)
SIMU 0.01 CL(560) C(570) CL(580) AND
CONT CL(580) C(570) CL(560) AND
CONT CL(561) C(571) CL(581) AND
CONT CL(581) C(571) CL(561)
DELU 0.01 CL(560) C(570) CL(580) AND
CONT CL(580) C(570) CL(560) AND
CONT CL(561) C(571) CL(581) AND
CONT CL(581) C(571) CL(561)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 1.0000 0.5000 0.0231 1.0000 Uani S . . .
O2 O -0.01765(9) 0.84222(8) 0.55510(8) 0.0265 1.0000 Uani . . . .
C3 C -0.02088(13) 0.77393(12) 0.50389(12) 0.0250 1.0000 Uani . . . .
O4 O -0.06128(11) 0.68657(9) 0.53642(9) 0.0353 1.0000 Uani . . . .
C5 C 0.03519(12) 0.80442(12) 0.38669(12) 0.0233 1.0000 Uani . . . .
N6 N 0.15270(11) 0.84385(10) 0.35048(10) 0.0234 1.0000 Uani . . . .
N7 N 0.17072(11) 0.93709(10) 0.37211(10) 0.0238 1.0000 Uani . . . .
C8 C 0.28568(13) 0.95228(12) 0.32136(12) 0.0247 1.0000 Uani . . . .
C9 C 0.33832(13) 0.87021(13) 0.26754(13) 0.0277 1.0000 Uani . . . .
C10 C 0.25213(13) 0.80212(12) 0.28641(12) 0.0248 1.0000 Uani . . . .
C11 C 0.25877(13) 0.70302(12) 0.24905(13) 0.0269 1.0000 Uani . . . .
C12 C 0.21737(14) 0.61031(13) 0.31373(15) 0.0331 1.0000 Uani . . . .
C13 C 0.22771(16) 0.51747(14) 0.27622(17) 0.0422 1.0000 Uani . . . .
C14 C 0.28158(17) 0.51777(16) 0.17314(19) 0.0480 1.0000 Uani . . . .
C15 C 0.32387(17) 0.60859(16) 0.10674(17) 0.0442 1.0000 Uani . . . .
C16 C 0.31191(15) 0.70232(14) 0.14387(14) 0.0341 1.0000 Uani . . . .
O17 O 0.34565(12) 0.79702(11) 0.08686(10) 0.0441 1.0000 Uani . . . .
C18 C 0.41076(19) 0.8082(2) -0.02086(15) 0.0533 1.0000 Uani . . . .
C19 C 0.3977(2) 0.9231(2) -0.05666(18) 0.0696 1.0000 Uani . . . .
C20 C 0.5349(2) 0.7741(3) -0.0439(2) 0.0809 1.0000 Uani . . . .
C21 C 0.34175(13) 1.04501(12) 0.32623(12) 0.0256 1.0000 Uani . . . .
C22 C 0.45573(14) 1.03784(13) 0.32281(13) 0.0285 1.0000 Uani . . . .
O23 O 0.50769(10) 0.94172(9) 0.31401(11) 0.0368 1.0000 Uani . . . .
C24 C 0.62654(14) 0.92460(14) 0.30370(15) 0.0346 1.0000 Uani . . . .
C25 C 0.62922(17) 0.90001(17) 0.40728(16) 0.0435 1.0000 Uani . . . .
C26 C 0.67086(17) 0.83559(16) 0.24344(17) 0.0458 1.0000 Uani . . . .
C27 C 0.50821(15) 1.12561(14) 0.32644(14) 0.0346 1.0000 Uani . . . .
C28 C 0.44927(16) 1.22094(14) 0.33246(15) 0.0376 1.0000 Uani . . . .
C29 C 0.33813(15) 1.22926(14) 0.33491(15) 0.0361 1.0000 Uani . . . .
C30 C 0.28541(14) 1.14163(13) 0.33167(13) 0.0300 1.0000 Uani . . . .
N31 N -0.03422(11) 0.87982(10) 0.34744(10) 0.0235 1.0000 Uani . . . .
N32 N -0.07444(11) 0.96892(10) 0.38912(10) 0.0238 1.0000 Uani . . . .
C33 C -0.10670(13) 1.03276(12) 0.32174(13) 0.0256 1.0000 Uani . . . .
C34 C -0.16597(13) 1.13382(12) 0.34450(13) 0.0266 1.0000 Uani . . . .
C35 C -0.13895(14) 1.22280(13) 0.27119(14) 0.0312 1.0000 Uani . . . .
O36 O -0.05333(11) 1.22094(10) 0.17585(10) 0.0368 1.0000 Uani . . . .
C37 C 0.06495(16) 1.20854(15) 0.17001(16) 0.0404 1.0000 Uani . . . .
C38 C 0.1365(2) 1.1802(2) 0.0666(2) 0.0634 1.0000 Uani . . . .
C39 C 0.1038(2) 1.30636(17) 0.18812(19) 0.0540 1.0000 Uani . . . .
C40 C -0.20281(17) 1.31478(14) 0.29183(16) 0.0405 1.0000 Uani . . . .
C41 C -0.29121(17) 1.31920(15) 0.38594(17) 0.0426 1.0000 Uani . . . .
C42 C -0.31639(15) 1.23264(15) 0.46031(16) 0.0372 1.0000 Uani . . . .
C43 C -0.25490(14) 1.14005(13) 0.43897(13) 0.0304 1.0000 Uani . . . .
C44 C -0.08391(14) 0.98565(13) 0.23671(13) 0.0276 1.0000 Uani . . . .
C45 C -0.03745(13) 0.88858(13) 0.25418(12) 0.0259 1.0000 Uani . . . .
C46 C 0.00175(14) 0.80693(13) 0.18860(13) 0.0286 1.0000 Uani . . . .
C47 C -0.04060(14) 0.70485(13) 0.22268(14) 0.0309 1.0000 Uani . . . .
O48 O -0.11623(10) 0.68630(9) 0.32119(9) 0.0336 1.0000 Uani . . . .
C49 C -0.16809(15) 0.58435(13) 0.36463(15) 0.0347 1.0000 Uani . . . .
C50 C -0.27301(17) 0.60286(16) 0.45822(16) 0.0443 1.0000 Uani . . . .
C51 C -0.08292(18) 0.50740(15) 0.38909(17) 0.0427 1.0000 Uani . . . .
C52 C -0.00703(17) 0.63315(15) 0.15539(16) 0.0402 1.0000 Uani . . . .
C53 C 0.06686(19) 0.66313(17) 0.05545(16) 0.0463 1.0000 Uani . . . .
C54 C 0.10820(18) 0.76297(17) 0.02090(15) 0.0443 1.0000 Uani . . . .
C55 C 0.07574(16) 0.83457(15) 0.08754(14) 0.0361 1.0000 Uani . . . .
H51 H 0.0429 0.7421 0.3577 0.0269 1.0000 Uiso R . . .
H91 H 0.4188 0.8626 0.2262 0.0327 1.0000 Uiso R . . .
H121 H 0.1812 0.6115 0.3847 0.0389 1.0000 Uiso R . . .
H131 H 0.1977 0.4553 0.3206 0.0517 1.0000 Uiso R . . .
H141 H 0.2890 0.4556 0.1482 0.0580 1.0000 Uiso R . . .
H151 H 0.3610 0.6078 0.0361 0.0531 1.0000 Uiso R . . .
H181 H 0.3735 0.7643 -0.0483 0.0631 1.0000 Uiso R . . .
H193 H 0.4458 0.9383 -0.1291 0.1036 1.0000 Uiso R . . .
H191 H 0.4222 0.9653 -0.0200 0.1040 1.0000 Uiso R . . .
H192 H 0.3163 0.9382 -0.0445 0.1040 1.0000 Uiso R . . .
H201 H 0.5790 0.7842 -0.1158 0.1202 1.0000 Uiso R . . .
H202 H 0.5690 0.8155 -0.0137 0.1205 1.0000 Uiso R . . .
H203 H 0.5421 0.7011 -0.0181 0.1197 1.0000 Uiso R . . .
H241 H 0.6716 0.9891 0.2657 0.0410 1.0000 Uiso R . . .
H252 H 0.7071 0.8814 0.4011 0.0645 1.0000 Uiso R . . .
H253 H 0.6020 0.9607 0.4433 0.0647 1.0000 Uiso R . . .
H251 H 0.5792 0.8411 0.4473 0.0645 1.0000 Uiso R . . .
H261 H 0.7513 0.8187 0.2334 0.0690 1.0000 Uiso R . . .
H263 H 0.6652 0.8554 0.1780 0.0684 1.0000 Uiso R . . .
H262 H 0.6243 0.7742 0.2786 0.0686 1.0000 Uiso R . . .
H271 H 0.5846 1.1209 0.3252 0.0420 1.0000 Uiso R . . .
H281 H 0.4850 1.2797 0.3365 0.0446 1.0000 Uiso R . . .
H291 H 0.2976 1.2941 0.3376 0.0433 1.0000 Uiso R . . .
H301 H 0.2098 1.1478 0.3338 0.0363 1.0000 Uiso R . . .
H371 H 0.0676 1.1495 0.2228 0.0471 1.0000 Uiso R . . .
H383 H 0.2167 1.1666 0.0577 0.0943 1.0000 Uiso R . . .
H381 H 0.1343 1.2389 0.0142 0.0944 1.0000 Uiso R . . .
H382 H 0.1064 1.1169 0.0593 0.0946 1.0000 Uiso R . . .
H391 H 0.1846 1.2961 0.1817 0.0802 1.0000 Uiso R . . .
H392 H 0.1001 1.3628 0.1345 0.0794 1.0000 Uiso R . . .
H393 H 0.0525 1.3231 0.2554 0.0806 1.0000 Uiso R . . .
H401 H -0.1840 1.3734 0.2406 0.0492 1.0000 Uiso R . . .
H411 H -0.3343 1.3819 0.3979 0.0503 1.0000 Uiso R . . .
H421 H -0.3748 1.2365 0.5249 0.0446 1.0000 Uiso R . . .
H431 H -0.2743 1.0781 0.4888 0.0354 1.0000 Uiso R . . .
H441 H -0.0994 1.0128 0.1804 0.0326 1.0000 Uiso R . . .
H491 H -0.1919 0.5615 0.3150 0.0408 1.0000 Uiso R . . .
H502 H -0.3108 0.5360 0.4935 0.0653 1.0000 Uiso R . . .
H503 H -0.2486 0.6316 0.5038 0.0649 1.0000 Uiso R . . .
H501 H -0.3282 0.6517 0.4415 0.0657 1.0000 Uiso R . . .
H511 H -0.1182 0.4384 0.4163 0.0631 1.0000 Uiso R . . .
H513 H -0.0620 0.5314 0.4387 0.0628 1.0000 Uiso R . . .
H512 H -0.0143 0.5010 0.3286 0.0639 1.0000 Uiso R . . .
H521 H -0.0350 0.5640 0.1766 0.0484 1.0000 Uiso R . . .
H531 H 0.0875 0.6129 0.0106 0.0561 1.0000 Uiso R . . .
H541 H 0.1575 0.7834 -0.0482 0.0524 1.0000 Uiso R . . .
H551 H 0.1033 0.9047 0.0656 0.0424 1.0000 Uiso R . . .
Cl560 Cl 0.5298(2) 0.56040(19) 0.3380(3) 0.0673 0.507(11) Uani D P 1 1
Cl561 Cl 0.5322(4) 0.5549(4) 0.3270(4) 0.1307 0.493(11) Uani D P 1 2
C570 C 0.5413(4) 0.5838(6) 0.2143(4) 0.0759 0.507(11) Uani D P 1 1
C571 C 0.5252(5) 0.5371(12) 0.2200(7) 0.1250 0.493(11) Uani D P 1 2
Cl580 Cl 0.6745(4) 0.5577(5) 0.1257(4) 0.1370 0.507(11) Uani D P 1 1
Cl581 Cl 0.6503(5) 0.5052(6) 0.1311(4) 0.1297 0.493(11) Uani D P 1 2
H5701 H 0.5346 0.6592 0.1978 0.0896 0.507(11) Uiso R P 1 1
H5702 H 0.4803 0.5516 0.2052 0.0905 0.507(11) Uiso R P 1 1
H5711 H 0.4933 0.6010 0.1926 0.1583 0.493(11) Uiso R P 1 2
H5712 H 0.4750 0.4772 0.2383 0.1589 0.493(11) Uiso R P 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn -0.5299 2.8052 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N32 2_576 Mn1 O2 2_576 86.56(4) yes
N32 2_576 Mn1 N7 2_576 79.46(4) yes
O2 2_576 Mn1 N7 2_576 81.24(4) yes
N32 2_576 Mn1 O2 . 93.44(4) yes
O2 2_576 Mn1 O2 . 179.994 yes
N7 2_576 Mn1 O2 . 98.76(4) yes
N32 2_576 Mn1 N7 . 100.54(4) yes
O2 2_576 Mn1 N7 . 98.76(4) yes
N7 2_576 Mn1 N7 . 179.995 yes
O2 . Mn1 N7 . 81.24(4) yes
N32 2_576 Mn1 N32 . 179.995 yes
O2 2_576 Mn1 N32 . 93.44(4) yes
N7 2_576 Mn1 N32 . 100.54(4) yes
O2 . Mn1 N32 . 86.56(4) yes
N7 . Mn1 N32 . 79.46(4) yes
Mn1 . O2 C3 . 123.59(10) yes
O2 . C3 O4 . 127.26(16) yes
O2 . C3 C5 . 116.33(13) yes
O4 . C3 C5 . 116.40(14) yes
C3 . C5 N6 . 112.37(12) yes
C3 . C5 N31 . 113.19(12) yes
N6 . C5 N31 . 109.31(12) yes
C3 . C5 H51 . 107.7 no
N6 . C5 H51 . 106.0 no
N31 . C5 H51 . 107.9 no
C5 . N6 N7 . 120.58(12) yes
C5 . N6 C10 . 126.86(13) yes
N7 . N6 C10 . 112.27(12) yes
N6 . N7 Mn1 . 111.95(9) yes
N6 . N7 C8 . 104.55(12) yes
Mn1 . N7 C8 . 142.66(10) yes
N7 . C8 C9 . 110.54(13) yes
N7 . C8 C21 . 121.82(14) yes
C9 . C8 C21 . 127.63(14) yes
C8 . C9 C10 . 106.71(14) yes
C8 . C9 H91 . 126.6 no
C10 . C9 H91 . 126.6 no
C9 . C10 N6 . 105.91(14) yes
C9 . C10 C11 . 129.79(14) yes
N6 . C10 C11 . 124.30(13) yes
C10 . C11 C12 . 122.34(16) yes
C10 . C11 C16 . 118.42(15) yes
C12 . C11 C16 . 119.22(16) yes
C11 . C12 C13 . 120.96(18) yes
C11 . C12 H121 . 118.7 no
C13 . C12 H121 . 120.3 no
C12 . C13 C14 . 119.12(18) yes
C12 . C13 H131 . 120.3 no
C14 . C13 H131 . 120.6 no
C13 . C14 C15 . 121.38(18) yes
C13 . C14 H141 . 119.1 no
C15 . C14 H141 . 119.6 no
C14 . C15 C16 . 119.73(19) yes
C14 . C15 H151 . 120.7 no
C16 . C15 H151 . 119.6 no
C11 . C16 C15 . 119.58(17) yes
C11 . C16 O17 . 114.87(15) yes
C15 . C16 O17 . 125.54(18) yes
C16 . O17 C18 . 121.60(16) yes
O17 . C18 C19 . 103.61(19) yes
O17 . C18 C20 . 110.1(2) yes
C19 . C18 C20 . 113.0(2) yes
O17 . C18 H181 . 107.6 no
C19 . C18 H181 . 111.3 no
C20 . C18 H181 . 110.9 no
C18 . C19 H193 . 108.6 no
C18 . C19 H191 . 110.2 no
H193 . C19 H191 . 109.8 no
C18 . C19 H192 . 108.4 no
H193 . C19 H192 . 109.9 no
H191 . C19 H192 . 109.9 no
C18 . C20 H201 . 110.0 no
C18 . C20 H202 . 109.9 no
H201 . C20 H202 . 108.6 no
C18 . C20 H203 . 112.4 no
H201 . C20 H203 . 107.7 no
H202 . C20 H203 . 108.1 no
C8 . C21 C22 . 120.64(14) yes
C8 . C21 C30 . 121.07(14) yes
C22 . C21 C30 . 118.27(14) yes
C21 . C22 O23 . 115.40(14) yes
C21 . C22 C27 . 120.26(15) yes
O23 . C22 C27 . 124.33(15) yes
C22 . O23 C24 . 121.28(13) yes
O23 . C24 C25 . 109.29(15) yes
O23 . C24 C26 . 104.84(14) yes
C25 . C24 C26 . 113.25(17) yes
O23 . C24 H241 . 109.3 no
C25 . C24 H241 . 109.6 no
C26 . C24 H241 . 110.4 no
C24 . C25 H252 . 109.7 no
C24 . C25 H253 . 110.8 no
H252 . C25 H253 . 109.2 no
C24 . C25 H251 . 110.1 no
H252 . C25 H251 . 108.4 no
H253 . C25 H251 . 108.6 no
C24 . C26 H261 . 110.0 no
C24 . C26 H263 . 109.5 no
H261 . C26 H263 . 109.9 no
C24 . C26 H262 . 110.4 no
H261 . C26 H262 . 109.1 no
H263 . C26 H262 . 108.0 no
C22 . C27 C28 . 120.03(16) yes
C22 . C27 H271 . 120.6 no
C28 . C27 H271 . 119.4 no
C27 . C28 C29 . 120.30(16) yes
C27 . C28 H281 . 119.3 no
C29 . C28 H281 . 120.3 no
C28 . C29 C30 . 119.76(16) yes
C28 . C29 H291 . 121.1 no
C30 . C29 H291 . 119.1 no
C29 . C30 C21 . 121.37(15) yes
C29 . C30 H301 . 119.2 no
C21 . C30 H301 . 119.4 no
C5 . N31 N32 . 119.72(12) yes
C5 . N31 C45 . 125.87(13) yes
N32 . N31 C45 . 111.60(12) yes
Mn1 . N32 N31 . 115.37(9) yes
Mn1 . N32 C33 . 132.40(10) yes
N31 . N32 C33 . 105.06(13) yes
N32 . C33 C34 . 121.25(15) yes
N32 . C33 C44 . 110.54(14) yes
C34 . C33 C44 . 128.04(15) yes
C33 . C34 C35 . 121.12(16) yes
C33 . C34 C43 . 119.95(15) yes
C35 . C34 C43 . 118.84(15) yes
C34 . C35 O36 . 121.47(15) yes
C34 . C35 C40 . 119.96(17) yes
O36 . C35 C40 . 118.50(16) yes
C35 . O36 C37 . 115.83(14) yes
O36 . C37 C38 . 105.18(17) yes
O36 . C37 C39 . 110.91(16) yes
C38 . C37 C39 . 113.54(18) yes
O36 . C37 H371 . 108.6 no
C38 . C37 H371 . 109.5 no
C39 . C37 H371 . 109.0 no
C37 . C38 H383 . 110.6 no
C37 . C38 H381 . 109.4 no
H383 . C38 H381 . 108.3 no
C37 . C38 H382 . 109.5 no
H383 . C38 H382 . 108.1 no
H381 . C38 H382 . 110.9 no
C37 . C39 H391 . 108.9 no
C37 . C39 H392 . 106.6 no
H391 . C39 H392 . 109.3 no
C37 . C39 H393 . 110.4 no
H391 . C39 H393 . 111.1 no
H392 . C39 H393 . 110.5 no
C35 . C40 C41 . 120.29(18) yes
C35 . C40 H401 . 118.3 no
C41 . C40 H401 . 121.4 no
C40 . C41 C42 . 120.35(17) yes
C40 . C41 H411 . 118.9 no
C42 . C41 H411 . 120.8 no
C41 . C42 C43 . 119.42(18) yes
C41 . C42 H421 . 120.2 no
C43 . C42 H421 . 120.4 no
C34 . C43 C42 . 121.09(17) yes
C34 . C43 H431 . 118.5 no
C42 . C43 H431 . 120.3 no
C33 . C44 C45 . 106.53(14) yes
C33 . C44 H441 . 127.4 no
C45 . C44 H441 . 126.0 no
C44 . C45 N31 . 106.23(14) yes
C44 . C45 C46 . 128.71(15) yes
N31 . C45 C46 . 125.06(14) yes
C45 . C46 C47 . 122.07(15) yes
C45 . C46 C55 . 118.65(15) yes
C47 . C46 C55 . 119.07(16) yes
C46 . C47 O48 . 114.95(15) yes
C46 . C47 C52 . 119.58(17) yes
O48 . C47 C52 . 125.43(16) yes
C47 . O48 C49 . 120.12(13) yes
O48 . C49 C50 . 104.75(14) yes
O48 . C49 C51 . 110.52(14) yes
C50 . C49 C51 . 112.07(17) yes
O48 . C49 H491 . 107.7 no
C50 . C49 H491 . 110.5 no
C51 . C49 H491 . 111.1 no
C49 . C50 H502 . 109.3 no
C49 . C50 H503 . 109.5 no
H502 . C50 H503 . 108.3 no
C49 . C50 H501 . 111.4 no
H502 . C50 H501 . 109.7 no
H503 . C50 H501 . 108.6 no
C49 . C51 H511 . 109.6 no
C49 . C51 H513 . 109.2 no
H511 . C51 H513 . 109.9 no
C49 . C51 H512 . 110.2 no
H511 . C51 H512 . 108.1 no
H513 . C51 H512 . 109.8 no
C47 . C52 C53 . 119.88(18) yes
C47 . C52 H521 . 121.0 no
C53 . C52 H521 . 119.1 no
C52 . C53 C54 . 121.15(18) yes
C52 . C53 H531 . 118.3 no
C54 . C53 H531 . 120.6 no
C53 . C54 C55 . 119.30(19) yes
C53 . C54 H541 . 120.6 no
C55 . C54 H541 . 120.1 no
C46 . C55 C54 . 121.02(18) yes
C46 . C55 H551 . 117.8 no
C54 . C55 H551 . 121.2 no
Cl560 . C570 Cl580 . 115.30(7) yes
Cl560 . C570 H5701 . 105.6 no
Cl580 . C570 H5701 . 102.0 no
Cl560 . C570 H5702 . 113.1 no
Cl580 . C570 H5702 . 111.2 no
H5701 . C570 H5702 . 108.6 no
Cl561 . C571 Cl581 . 115.33(7) yes
Cl561 . C571 H5711 . 108.9 no
Cl581 . C571 H5711 . 109.1 no
Cl561 . C571 H5712 . 105.5 no
Cl581 . C571 H5712 . 105.8 no
H5711 . C571 H5712 . 112.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N32 2_576 2.2861(13) yes
Mn1 O2 2_576 2.0652(11) yes
Mn1 N7 2_576 2.4040(13) yes
Mn1 O2 . 2.0652(11) yes
Mn1 N7 . 2.4040(13) yes
Mn1 N32 . 2.2861(13) yes
O2 C3 . 1.2742(19) yes
C3 O4 . 1.2220(19) yes
C3 C5 . 1.558(2) yes
C5 N6 . 1.4645(18) yes
C5 N31 . 1.4551(19) yes
C5 H51 . 0.961 no
N6 N7 . 1.3675(17) yes
N6 C10 . 1.362(2) yes
N7 C8 . 1.3492(19) yes
C8 C9 . 1.398(2) yes
C8 C21 . 1.479(2) yes
C9 C10 . 1.373(2) yes
C9 H91 . 0.955 no
C10 C11 . 1.472(2) yes
C11 C12 . 1.389(2) yes
C11 C16 . 1.410(2) yes
C12 C13 . 1.389(3) yes
C12 H121 . 0.953 no
C13 C14 . 1.381(3) yes
C13 H131 . 0.942 no
C14 C15 . 1.382(3) yes
C14 H141 . 0.928 no
C15 C16 . 1.394(3) yes
C15 H151 . 0.948 no
C16 O17 . 1.355(2) yes
O17 C18 . 1.440(2) yes
C18 C19 . 1.513(4) yes
C18 C20 . 1.505(4) yes
C18 H181 . 0.996 no
C19 H193 . 0.978 no
C19 H191 . 0.978 no
C19 H192 . 0.976 no
C20 H201 . 0.962 no
C20 H202 . 0.976 no
C20 H203 . 0.970 no
C21 C22 . 1.414(2) yes
C21 C30 . 1.388(2) yes
C22 O23 . 1.362(2) yes
C22 C27 . 1.390(2) yes
O23 C24 . 1.4464(19) yes
C24 C25 . 1.508(3) yes
C24 C26 . 1.511(3) yes
C24 H241 . 1.000 no
C25 H252 . 0.963 no
C25 H253 . 0.987 no
C25 H251 . 0.978 no
C26 H261 . 0.976 no
C26 H263 . 0.977 no
C26 H262 . 0.969 no
C27 C28 . 1.387(3) yes
C27 H271 . 0.954 no
C28 C29 . 1.384(2) yes
C28 H281 . 0.944 no
C29 C30 . 1.388(2) yes
C29 H291 . 0.946 no
C30 H301 . 0.940 no
N31 N32 . 1.3681(18) yes
N31 C45 . 1.368(2) yes
N32 C33 . 1.344(2) yes
C33 C34 . 1.477(2) yes
C33 C44 . 1.400(2) yes
C34 C35 . 1.393(2) yes
C34 C43 . 1.394(2) yes
C35 O36 . 1.379(2) yes
C35 C40 . 1.391(3) yes
O36 C37 . 1.456(2) yes
C37 C38 . 1.509(3) yes
C37 C39 . 1.507(3) yes
C37 H371 . 0.998 no
C38 H383 . 0.971 no
C38 H381 . 0.989 no
C38 H382 . 0.977 no
C39 H391 . 0.984 no
C39 H392 . 0.989 no
C39 H393 . 0.986 no
C40 C41 . 1.385(3) yes
C40 H401 . 0.941 no
C41 C42 . 1.379(3) yes
C41 H411 . 0.943 no
C42 C43 . 1.387(2) yes
C42 H421 . 0.941 no
C43 H431 . 0.961 no
C44 C45 . 1.372(2) yes
C44 H441 . 0.927 no
C45 C46 . 1.477(2) yes
C46 C47 . 1.405(2) yes
C46 C55 . 1.393(3) yes
C47 O48 . 1.360(2) yes
C47 C52 . 1.393(3) yes
O48 C49 . 1.453(2) yes
C49 C50 . 1.509(3) yes
C49 C51 . 1.511(3) yes
C49 H491 . 0.989 no
C50 H502 . 0.982 no
C50 H503 . 0.978 no
C50 H501 . 0.976 no
C51 H511 . 0.981 no
C51 H513 . 0.973 no
C51 H512 . 0.965 no
C52 C53 . 1.385(3) yes
C52 H521 . 0.948 no
C53 C54 . 1.375(3) yes
C53 H531 . 0.954 no
C54 C55 . 1.386(3) yes
C54 H541 . 0.951 no
C55 H551 . 0.959 no
Cl560 C570 . 1.730(5) yes
Cl561 C571 . 1.661(6) yes
C570 Cl580 . 1.706(5) yes
C570 H5701 . 0.973 no
C570 H5702 . 0.973 no
C571 Cl581 . 1.663(6) yes
C571 H5711 . 0.983 no
C571 H5712 . 0.979 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 H51 O48 . 120.76 0.961 2.4739 3.078(3) yes
C19 H193 C22 2_675 169.97 0.978 2.566 3.534(3) yes
C30 H301 O2 2_576 141.83 0.940 2.3156 3.109(3) yes
C37 H371 C33 . 120.29 0.998 2.544 3.167(3) yes
