#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/05/7020573.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_7020573
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_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C64 H46 Mn N8 O4, 0.56(C H2 Cl2) '
_chemical_formula_sum            'C64.56 H47.13 Cl1.13 Mn N8 O4'
_chemical_formula_weight         1094.03
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.5904(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.0387(4)
_cell_length_b                   12.8870(3)
_cell_length_c                   14.3510(2)
_cell_measurement_reflns_used    27287
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     5440.82(17)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27287
_diffrn_reflns_theta_full        27.476
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         5.103
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             2266.8
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_thermal_history
;
The material was crystallised at ambient temperature. A suitable crystal
was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
;
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0548
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.014615
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.50 0.795 1.12
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0636
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0518
_reflns_limit_h_max              38
_reflns_limit_h_min              -40
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4371
_reflns_number_total             6190
_reflns_threshold_expression     I>3.00u(I)
_oxford_structure_analysis_title arc1390
_cod_data_source_file            c2dt31859h.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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
'Monoclinic' changed to 'monoclinic' 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      'C 1 2/c 1 '
_cod_original_formula_sum        ' C64.56 H47.13 Cl1.13 Mn N8 O4 '
_cod_database_code               7020573
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.2500 0.2500 0.0000 0.0268 1.0000 Uani S . . . .
C1 C 0.34357(5) 0.14960(12) 0.12774(12) 0.0271 1.0000 Uani . . . . .
C2 C 0.34696(6) 0.18646(13) 0.02748(13) 0.0303 1.0000 Uani . . . . .
O1 O 0.31043(4) 0.22087(9) -0.03373(9) 0.0300 1.0000 Uani . . . . .
O2 O 0.38418(5) 0.17936(15) 0.01597(12) 0.0554 1.0000 Uani . . . . .
N1 N 0.30926(5) 0.06914(10) 0.11610(11) 0.0269 1.0000 Uani . . . . .
N2 N 0.26398(5) 0.08711(10) 0.06960(10) 0.0267 1.0000 Uani . . . . .
C3 C 0.24383(6) -0.00608(13) 0.06602(13) 0.0278 1.0000 Uani . . . . .
C4 C 0.27618(6) -0.08220(13) 0.11016(13) 0.0304 1.0000 Uani . . . . .
C5 C 0.31764(6) -0.03330(13) 0.14046(13) 0.0285 1.0000 Uani . . . . .
C6 C 0.19497(6) -0.02570(13) 0.01803(13) 0.0298 1.0000 Uani . . . . .
C7 C 0.16174(6) 0.04891(15) 0.01161(15) 0.0354 1.0000 Uani . . . . .
C8 C 0.11615(7) 0.02634(18) -0.03582(18) 0.0466 1.0000 Uani . . . . .
C9 C 0.10349(7) -0.07136(19) -0.07599(19) 0.0528 1.0000 Uani . . . . .
C10 C 0.13618(8) -0.14669(19) -0.06833(18) 0.0508 1.0000 Uani . . . . .
C11 C 0.18164(7) -0.12446(15) -0.02211(15) 0.0378 1.0000 Uani . . . . .
C12 C 0.36284(6) -0.07872(13) 0.18801(14) 0.0313 1.0000 Uani . . . . .
C13 C 0.36957(6) -0.13992(15) 0.27202(14) 0.0358 1.0000 Uani . . . . .
C14 C 0.41034(7) -0.19187(16) 0.31318(16) 0.0430 1.0000 Uani . . . . .
C15 C 0.44464(7) -0.18247(18) 0.2713(2) 0.0508 1.0000 Uani . . . . .
C16 C 0.43877(7) -0.12001(18) 0.1900(2) 0.0515 1.0000 Uani . . . . .
C17 C 0.39785(7) -0.06870(15) 0.14741(16) 0.0390 1.0000 Uani . . . . .
N3 N 0.33732(5) 0.23770(10) 0.18599(11) 0.0276 1.0000 Uani . . . . .
N4 N 0.30140(5) 0.30447(11) 0.14996(11) 0.0272 1.0000 Uani . . . . .
C18 C 0.31081(6) 0.38490(13) 0.21303(13) 0.0282 1.0000 Uani . . . . .
C19 C 0.35240(6) 0.36953(14) 0.28761(13) 0.0320 1.0000 Uani . . . . .
C20 C 0.36914(6) 0.27618(13) 0.26838(13) 0.0309 1.0000 Uani . . . . .
C21 C 0.28126(6) 0.47706(13) 0.20088(13) 0.0285 1.0000 Uani . . . . .
C22 C 0.23479(7) 0.47227(14) 0.15315(14) 0.0347 1.0000 Uani . . . . .
C23 C 0.20786(7) 0.56098(16) 0.14064(15) 0.0400 1.0000 Uani . . . . .
C24 C 0.22737(8) 0.65494(14) 0.17916(15) 0.0403 1.0000 Uani . . . . .
C25 C 0.27328(8) 0.65956(14) 0.23009(15) 0.0401 1.0000 Uani . . . . .
C26 C 0.30044(7) 0.57190(14) 0.23991(14) 0.0348 1.0000 Uani . . . . .
C27 C 0.41262(7) 0.22504(16) 0.32116(15) 0.0404 1.0000 Uani D U . . .
C28 C 0.41270(14) 0.1181(3) 0.3543(3) 0.0450 0.537(4) Uani D U P 1 1
C29 C 0.45289(18) 0.0717(4) 0.4089(3) 0.0628 0.537(4) Uani D U P 1 1
C30 C 0.4923(3) 0.1293(7) 0.4413(5) 0.0773 0.537(4) Uani D U P 1 1
C31 C 0.49099(16) 0.2331(5) 0.4193(4) 0.0747 0.537(4) Uani D U P 1 1
C32 C 0.45088(15) 0.2807(4) 0.3622(4) 0.0591 0.537(4) Uani D U P 1 1
C38 C 0.42656(17) 0.2009(5) 0.4126(4) 0.0541 0.463(4) Uani D U P 1 -2
C39 C 0.4699(2) 0.1636(7) 0.4598(4) 0.0703 0.463(4) Uani D U P 1 -2
C40 C 0.5011(2) 0.1511(6) 0.4098(5) 0.0519 0.463(4) Uani D U P 1 -2
C41 C 0.48857(15) 0.1754(4) 0.3116(4) 0.0476 0.463(4) Uani D U P 1 -2
C42 C 0.44513(14) 0.2133(4) 0.2635(3) 0.0430 0.463(4) Uani D U P 1 -2
C33 C 0.4845(5) 0.4386(13) 0.4417(13) 0.1036 0.282(3) Uani . . P 1 -2
Cl1 Cl 0.51680(13) 0.4441(3) 0.5675(4) 0.0825 0.282(3) Uani . . P 1 -2
Cl2 Cl 0.46586(17) 0.5486(4) 0.3812(4) 0.0960 0.282(3) Uani . . P 1 -2
H11 H 0.3731 0.1163 0.1654 0.0319 1.0000 Uiso . . . . .
H41 H 0.2702 -0.1574 0.1180 0.0363 1.0000 Uiso . . . . .
H71 H 0.1707 0.1191 0.0412 0.0424 1.0000 Uiso . . . . .
H81 H 0.0925 0.0806 -0.0410 0.0540 1.0000 Uiso . . . . .
H91 H 0.0707 -0.0873 -0.1105 0.0599 1.0000 Uiso . . . . .
H101 H 0.1269 -0.2174 -0.0963 0.0589 1.0000 Uiso . . . . .
H111 H 0.2051 -0.1791 -0.0173 0.0452 1.0000 Uiso . . . . .
H131 H 0.3449 -0.1462 0.3025 0.0423 1.0000 Uiso . . . . .
H141 H 0.4150 -0.2360 0.3729 0.0488 1.0000 Uiso . . . . .
H151 H 0.4738 -0.2211 0.3001 0.0585 1.0000 Uiso . . . . .
H161 H 0.4641 -0.1117 0.1617 0.0632 1.0000 Uiso . . . . .
H171 H 0.3935 -0.0247 0.0877 0.0474 1.0000 Uiso . . . . .
H191 H 0.3670 0.4172 0.3438 0.0375 1.0000 Uiso . . . . .
H221 H 0.2204 0.4042 0.1274 0.0422 1.0000 Uiso . . . . .
H231 H 0.1746 0.5569 0.1040 0.0479 1.0000 Uiso . . . . .
H241 H 0.2083 0.7190 0.1701 0.0501 1.0000 Uiso . . . . .
H251 H 0.2871 0.7266 0.2602 0.0490 1.0000 Uiso . . . . .
H261 H 0.3338 0.5768 0.2751 0.0414 1.0000 Uiso . . . . .
H281 H 0.3836 0.0783 0.3375 0.0514 0.537 Uiso . . . 1 1
H291 H 0.4534 -0.0039 0.4249 0.0700 0.537 Uiso . . . 1 1
H301 H 0.5215 0.0958 0.4805 0.0846 0.537 Uiso . . . 1 1
H311 H 0.5193 0.2755 0.4447 0.0828 0.537 Uiso . . . 1 1
H321 H 0.4504 0.3574 0.3515 0.0652 0.537 Uiso . . . 1 1
H381 H 0.4052 0.2095 0.4516 0.0639 0.463 Uiso . . . 1 -2
H391 H 0.4788 0.1454 0.5311 0.0816 0.463 Uiso . . . 1 -2
H401 H 0.5324 0.1248 0.4449 0.0590 0.463 Uiso . . . 1 -2
H411 H 0.5107 0.1657 0.2746 0.0566 0.463 Uiso . . . 1 -2
H421 H 0.4358 0.2323 0.1923 0.0502 0.463 Uiso . . . 1 -2
H331 H 0.5037 0.4032 0.4071 0.1171 0.282 Uiso . . . 1 -2
H332 H 0.4571 0.3952 0.4364 0.1171 0.282 Uiso . . . 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 ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'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_IV_Table_2.2B
'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'Mn ' 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
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
O1 . Mn1 O1 4_555 179.995 yes
O1 . Mn1 N2 . 83.07(5) yes
O1 4_555 Mn1 N2 . 96.93(5) yes
O1 . Mn1 N2 4_555 96.93(5) yes
O1 4_555 Mn1 N2 4_555 83.07(5) yes
N2 . Mn1 N2 4_555 179.995 yes
O1 . Mn1 N4 . 82.50(5) yes
O1 4_555 Mn1 N4 . 97.50(5) yes
N2 . Mn1 N4 . 84.02(5) yes
N2 4_555 Mn1 N4 . 95.98(5) yes
O1 . Mn1 N4 4_555 97.50(5) yes
O1 4_555 Mn1 N4 4_555 82.50(5) yes
N2 . Mn1 N4 4_555 95.98(5) yes
N2 4_555 Mn1 N4 4_555 84.02(5) yes
N4 . Mn1 N4 4_555 179.995 yes
C2 . C1 N1 . 112.03(13) yes
C2 . C1 N3 . 110.74(13) yes
N1 . C1 N3 . 113.18(13) yes
C2 . C1 H11 . 108.174 no
N1 . C1 H11 . 105.443 no
N3 . C1 H11 . 106.882 no
C1 . C2 O1 . 116.00(14) yes
C1 . C2 O2 . 116.72(16) yes
O1 . C2 O2 . 127.29(17) yes
Mn1 . O1 C2 . 124.33(11) yes
C1 . N1 N2 . 122.30(13) yes
C1 . N1 C5 . 125.76(14) yes
N2 . N1 C5 . 111.67(13) yes
Mn1 . N2 N1 . 112.78(9) yes
Mn1 . N2 C3 . 140.71(12) yes
N1 . N2 C3 . 105.04(13) yes
N2 . C3 C4 . 110.46(15) yes
N2 . C3 C6 . 124.51(15) yes
C4 . C3 C6 . 124.96(15) yes
C3 . C4 C5 . 106.61(15) yes
C3 . C4 H41 . 126.696 no
C5 . C4 H41 . 126.696 no
N1 . C5 C4 . 106.20(14) yes
N1 . C5 C12 . 125.25(15) yes
C4 . C5 C12 . 128.53(16) yes
C3 . C6 C7 . 122.89(16) yes
C3 . C6 C11 . 118.16(16) yes
C7 . C6 C11 . 118.95(17) yes
C6 . C7 C8 . 120.31(18) yes
C6 . C7 H71 . 119.844 no
C8 . C7 H71 . 119.844 no
C7 . C8 C9 . 120.1(2) yes
C7 . C8 H81 . 119.948 no
C9 . C8 H81 . 119.948 no
C8 . C9 C10 . 120.0(2) yes
C8 . C9 H91 . 119.986 no
C10 . C9 H91 . 119.987 no
C9 . C10 C11 . 120.2(2) yes
C9 . C10 H101 . 119.912 no
C11 . C10 H101 . 119.912 no
C6 . C11 C10 . 120.41(19) yes
C6 . C11 H111 . 119.797 no
C10 . C11 H111 . 119.796 no
C5 . C12 C13 . 118.82(16) yes
C5 . C12 C17 . 121.64(16) yes
C13 . C12 C17 . 119.36(17) yes
C12 . C13 C14 . 120.30(18) yes
C12 . C13 H131 . 119.848 no
C14 . C13 H131 . 119.848 no
C13 . C14 C15 . 119.78(19) yes
C13 . C14 H141 . 120.111 no
C15 . C14 H141 . 120.110 no
C14 . C15 C16 . 120.33(19) yes
C14 . C15 H151 . 119.833 no
C16 . C15 H151 . 119.833 no
C15 . C16 C17 . 120.35(19) yes
C15 . C16 H161 . 119.826 no
C17 . C16 H161 . 119.826 no
C12 . C17 C16 . 119.84(18) yes
C12 . C17 H171 . 120.082 no
C16 . C17 H171 . 120.083 no
C1 . N3 N4 . 120.82(13) yes
C1 . N3 C20 . 125.85(14) yes
N4 . N3 C20 . 111.96(13) yes
Mn1 . N4 N3 . 113.09(10) yes
Mn1 . N4 C18 . 141.96(11) yes
N3 . N4 C18 . 104.69(13) yes
N4 . C18 C19 . 110.73(15) yes
N4 . C18 C21 . 123.14(15) yes
C19 . C18 C21 . 126.10(15) yes
C18 . C19 C20 . 106.57(15) yes
C18 . C19 H191 . 126.713 no
C20 . C19 H191 . 126.712 no
N3 . C20 C19 . 106.02(15) yes
N3 . C20 C27 . 124.85(15) yes
C19 . C20 C27 . 129.11(16) yes
C18 . C21 C22 . 122.12(15) yes
C18 . C21 C26 . 119.16(17) yes
C22 . C21 C26 . 118.71(16) yes
C21 . C22 C23 . 120.91(17) yes
C21 . C22 H221 . 119.544 no
C23 . C22 H221 . 119.545 no
C22 . C23 C24 . 119.80(19) yes
C22 . C23 H231 . 120.100 no
C24 . C23 H231 . 120.101 no
C23 . C24 C25 . 119.64(17) yes
C23 . C24 H241 . 120.179 no
C25 . C24 H241 . 120.180 no
C24 . C25 C26 . 120.61(17) yes
C24 . C25 H251 . 119.693 no
C26 . C25 H251 . 119.692 no
C21 . C26 C25 . 120.24(18) yes
C21 . C26 H261 . 119.881 no
C25 . C26 H261 . 119.881 no
C20 . C27 C28 . 119.7(2) yes
C20 . C27 C32 . 121.3(3) yes
C28 . C27 C32 . 116.7(3) yes
C20 . C27 C38 . 126.1(3) yes
C20 . C27 C42 . 115.3(2) yes
C38 . C27 C42 . 118.2(3) yes
C27 . C28 C29 . 120.1(4) yes
C27 . C28 H281 . 119.931 no
C29 . C28 H281 . 119.931 no
C28 . C29 C30 . 120.1(5) yes
C28 . C29 H291 . 119.929 no
C30 . C29 H291 . 119.930 no
C29 . C30 C31 . 119.3(6) yes
C29 . C30 H301 . 120.327 no
C31 . C30 H301 . 120.330 no
C30 . C31 C32 . 121.2(5) yes
C30 . C31 H311 . 119.377 no
C32 . C31 H311 . 119.375 no
C27 . C32 C31 . 121.2(5) yes
C27 . C32 H321 . 119.392 no
C31 . C32 H321 . 119.393 no
C27 . C38 C39 . 122.8(4) yes
C27 . C38 H381 . 118.576 no
C39 . C38 H381 . 118.576 no
C38 . C39 C40 . 121.2(5) yes
C38 . C39 H391 . 119.409 no
C40 . C39 H391 . 119.407 no
C39 . C40 C41 . 119.3(5) yes
C39 . C40 H401 . 120.370 no
C41 . C40 H401 . 120.373 no
C40 . C41 C42 . 120.1(5) yes
C40 . C41 H411 . 119.968 no
C42 . C41 H411 . 119.968 no
C27 . C42 C41 . 118.4(4) yes
C27 . C42 H421 . 120.782 no
C41 . C42 H421 . 120.783 no
Cl1 . C33 Cl2 . 119.3(9) yes
Cl1 . C33 H331 . 106.984 no
Cl2 . C33 H331 . 106.945 no
Cl1 . C33 H332 . 106.993 no
Cl2 . C33 H332 . 106.956 no
H331 . C33 H332 . 109.476 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 O1 . 2.1148(12) yes
Mn1 O1 4_555 2.1148(12) yes
Mn1 N2 . 2.3057(14) yes
Mn1 N2 4_555 2.3057(14) yes
Mn1 N4 . 2.3411(14) yes
Mn1 N4 4_555 2.3411(14) yes
C1 C2 . 1.550(2) yes
C1 N1 . 1.457(2) yes
C1 N3 . 1.459(2) yes
C1 H11 . 1.000 no
C2 O1 . 1.272(2) yes
C2 O2 . 1.221(2) yes
N1 N2 . 1.3696(19) yes
N1 C5 . 1.369(2) yes
N2 C3 . 1.347(2) yes
C3 C4 . 1.402(2) yes
C3 C6 . 1.474(2) yes
C4 C5 . 1.373(2) yes
C4 H41 . 1.000 no
C5 C12 . 1.472(2) yes
C6 C7 . 1.391(3) yes
C6 C11 . 1.404(3) yes
C7 C8 . 1.391(3) yes
C7 H71 . 1.000 no
C8 C9 . 1.388(3) yes
C8 H81 . 1.000 no
C9 C10 . 1.383(4) yes
C9 H91 . 1.000 no
C10 C11 . 1.384(3) yes
C10 H101 . 1.000 no
C11 H111 . 1.000 no
C12 C13 . 1.399(3) yes
C12 C17 . 1.393(3) yes
C13 C14 . 1.386(3) yes
C13 H131 . 1.000 no
C14 C15 . 1.384(3) yes
C14 H141 . 1.000 no
C15 C16 . 1.381(3) yes
C15 H151 . 1.000 no
C16 C17 . 1.389(3) yes
C16 H161 . 1.000 no
C17 H171 . 1.000 no
N3 N4 . 1.3723(19) yes
N3 C20 . 1.369(2) yes
N4 C18 . 1.345(2) yes
C18 C19 . 1.404(3) yes
C18 C21 . 1.477(2) yes
C19 C20 . 1.373(2) yes
C19 H191 . 1.000 no
C20 C27 . 1.476(3) yes
C21 C22 . 1.387(3) yes
C21 C26 . 1.396(2) yes
C22 C23 . 1.394(3) yes
C22 H221 . 1.000 no
C23 C24 . 1.387(3) yes
C23 H231 . 1.000 no
C24 C25 . 1.380(3) yes
C24 H241 . 1.000 no
C25 C26 . 1.390(3) yes
C25 H251 . 1.000 no
C26 H261 . 1.000 no
C27 C28 . 1.458(5) yes
C27 C32 . 1.351(5) yes
C27 C38 . 1.282(5) yes
C27 C42 . 1.503(5) yes
C28 C29 . 1.380(6) yes
C28 H281 . 1.000 no
C29 C30 . 1.378(9) yes
C29 H291 . 1.000 no
C30 C31 . 1.372(10) yes
C30 H301 . 1.000 no
C31 C32 . 1.395(7) yes
C31 H311 . 1.000 no
C32 H321 . 1.000 no
C38 C39 . 1.385(7) yes
C38 H381 . 1.000 no
C39 C40 . 1.386(8) yes
C39 H391 . 1.000 no
C40 C41 . 1.373(8) yes
C40 H401 . 1.000 no
C41 C42 . 1.393(6) yes
C41 H411 . 1.000 no
C33 Cl1 . 1.766(17) yes
C33 Cl2 . 1.666(19) yes
C33 H331 . 1.000 no
C33 H332 . 1.000 no
