#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/05/7020574.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_7020574
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
;
?
;
_chemical_formula_moiety         ' C72 H62 Cl2 Mn2 N8 O12, 2.734( C H2 Cl2) '
_chemical_formula_sum            'C74.734 H67.468 Cl7.468 Mn2 N8 O12'
_chemical_formula_weight         1644.37
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.7201(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7772(3)
_cell_length_b                   19.0933(5)
_cell_length_c                   16.9997(4)
_cell_measurement_reflns_used    40355
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3803.61(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.059
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40355
_diffrn_reflns_theta_full        27.491
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         5.123
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' pale brown '
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             1689.732
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_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         1.06
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1019
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.035153
_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:
1.22 0.800 0.700
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1159
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0744
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4706
_reflns_number_total             8666
_reflns_threshold_expression     I>3.00u(I)
_oxford_structure_analysis_title arc1380
_cod_data_source_file            c2dt31859h.txt
_cod_data_source_block           13
_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      'P 1 21/n 1 '
_cod_original_formula_sum        ' C74.734 H67.468 Cl7.468 Mn2 N8 O12 '
_cod_database_code               7020574
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-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 0.55335(5) 0.43454(3) 0.43784(4) 0.0371 1.0000 Uani . . . . .
Cl1 Cl 0.70531(8) 0.38206(6) 0.37918(7) 0.0458 1.0000 Uani . . . . .
C1 C 0.2806(3) 0.3989(2) 0.4053(2) 0.0353 1.0000 Uani . . . . .
C2 C 0.2920(3) 0.4617(2) 0.4640(3) 0.0404 1.0000 Uani . . . . .
O1 O 0.3952(2) 0.48201(14) 0.48493(17) 0.0369 1.0000 Uani . . . . .
O2 O 0.2057(3) 0.4879(2) 0.4835(3) 0.0716 1.0000 Uani . . . . .
N1 N 0.3369(3) 0.33651(18) 0.4384(2) 0.0367 1.0000 Uani . . . . .
N2 N 0.4522(3) 0.33848(18) 0.4604(2) 0.0362 1.0000 Uani . . . . .
C3 C 0.4808(3) 0.2736(2) 0.4837(3) 0.0404 1.0000 Uani . . . . .
C4 C 0.3836(4) 0.2304(2) 0.4767(3) 0.0476 1.0000 Uani . . . . .
C5 C 0.2935(4) 0.2708(2) 0.4468(3) 0.0432 1.0000 Uani . . . . .
C6 C 0.5989(4) 0.2535(2) 0.5090(3) 0.0414 1.0000 Uani . . . . .
C7 C 0.6400(4) 0.1889(2) 0.4860(3) 0.0524 1.0000 Uani . . . . .
C8 C 0.7504(4) 0.1673(3) 0.5093(3) 0.0565 1.0000 Uani . . . . .
C9 C 0.8215(4) 0.2099(2) 0.5562(3) 0.0487 1.0000 Uani . . . . .
C10 C 0.7839(3) 0.2748(2) 0.5808(3) 0.0415 1.0000 Uani . . . . .
C11 C 0.6734(4) 0.2964(2) 0.5573(3) 0.0390 1.0000 Uani . . . . .
O3 O 0.6294(2) 0.35897(15) 0.57932(18) 0.0430 1.0000 Uani . . . . .
C12 C 0.6901(4) 0.3942(2) 0.6450(3) 0.0493 1.0000 Uani . . . . .
C13 C 0.1756(4) 0.2484(3) 0.4203(3) 0.0501 1.0000 Uani . . . . .
C14 C 0.1657(5) 0.1845(3) 0.3778(4) 0.0686 1.0000 Uani . . . . .
C15 C 0.0568(6) 0.1588(3) 0.3504(4) 0.0780 1.0000 Uani . . . . .
C16 C -0.0371(5) 0.1956(4) 0.3651(4) 0.0749 1.0000 Uani . . . . .
C17 C -0.0317(4) 0.2576(4) 0.4058(3) 0.0661 1.0000 Uani . . . . .
C18 C 0.0770(4) 0.2841(3) 0.4352(3) 0.0536 1.0000 Uani . . . . .
O4 O 0.0908(3) 0.3420(2) 0.4779(2) 0.0621 1.0000 Uani . . . . .
C19 C -0.0085(5) 0.3866(4) 0.4816(4) 0.0790 1.0000 Uani . . . . .
N3 N 0.3218(3) 0.41689(17) 0.3301(2) 0.0345 1.0000 Uani . . . . .
N4 N 0.4310(3) 0.43928(17) 0.3265(2) 0.0363 1.0000 Uani . . . . .
C20 C 0.4408(4) 0.4480(2) 0.2494(3) 0.0398 1.0000 Uani . . . . .
C21 C 0.3385(4) 0.4308(3) 0.2041(3) 0.0442 1.0000 Uani . . . . .
C22 C 0.2634(4) 0.4111(2) 0.2570(3) 0.0410 1.0000 Uani . . . . .
C23 C 0.5457(4) 0.4734(3) 0.2183(3) 0.0517 1.0000 Uani . . . . .
C24 C 0.5682(5) 0.4447(4) 0.1408(4) 0.0734 1.0000 Uani . . . . .
C25 C 0.6659(6) 0.4698(4) 0.1084(4) 0.0827 1.0000 Uani . . . . .
C26 C 0.7303(5) 0.5186(4) 0.1458(4) 0.0672 1.0000 Uani . . . . .
C27 C 0.7132(5) 0.5475(3) 0.2175(4) 0.0690 1.0000 Uani . . . . .
C28 C 0.6156(4) 0.5230(3) 0.2551(3) 0.0503 1.0000 Uani . . . . .
O5 O 0.5866(3) 0.54664(19) 0.3229(2) 0.0568 1.0000 Uani . . . . .
C29 C 0.6458(5) 0.6077(3) 0.3566(4) 0.0647 1.0000 Uani . . . . .
C30 C 0.1438(4) 0.3871(2) 0.2444(3) 0.0428 1.0000 Uani . . . . .
C31 C 0.1178(4) 0.3247(3) 0.2056(3) 0.0552 1.0000 Uani . . . . .
C32 C 0.0045(5) 0.3026(3) 0.1909(3) 0.0652 1.0000 Uani . . . . .
C33 C -0.0814(4) 0.3429(3) 0.2145(3) 0.0636 1.0000 Uani . . . . .
C34 C -0.0582(4) 0.4058(3) 0.2529(4) 0.0645 1.0000 Uani . . . . .
C35 C 0.0547(4) 0.4281(3) 0.2677(3) 0.0593 1.0000 Uani . . . . .
O6 O 0.0883(3) 0.4890(2) 0.3050(3) 0.0948 1.0000 Uani . . . . .
C36 C -0.0009(6) 0.5355(5) 0.3251(8) 0.1471 1.0000 Uani . . . . .
C37 C 0.5706(9) 0.2649(5) 0.2512(6) 0.1258 1.0000 Uani . . . . .
Cl2 Cl 0.61280(15) 0.23058(10) 0.16459(12) 0.0909 1.0000 Uani . . . . .
Cl3 Cl 0.4488(2) 0.2333(2) 0.27953(13) 0.1512 1.0000 Uani . . . . .
C38 C 0.5106(15) 0.0338(8) 0.5617(9) 0.0876 0.367(9) Uani D U P 1 -1
Cl4 Cl 0.4390(11) 0.0207(4) 0.4677(5) 0.1605 0.367(9) Uani D U P 1 -1
Cl5 Cl 0.5969(10) -0.0352(5) 0.5945(9) 0.2148 0.367(9) Uani D U P 1 -1
H11 H 0.1973 0.3880 0.3954 0.0420 1.0000 Uiso . . . . .
H41 H 0.3809 0.1796 0.4908 0.0567 1.0000 Uiso . . . . .
H71 H 0.5883 0.1574 0.4518 0.0618 1.0000 Uiso . . . . .
H81 H 0.7780 0.1208 0.4918 0.0673 1.0000 Uiso . . . . .
H91 H 0.9013 0.1944 0.5731 0.0584 1.0000 Uiso . . . . .
H101 H 0.8364 0.3057 0.6152 0.0496 1.0000 Uiso . . . . .
H121 H 0.6501 0.4390 0.6555 0.0580 1.0000 Uiso . . . . .
H122 H 0.7695 0.4047 0.6326 0.0580 1.0000 Uiso . . . . .
H123 H 0.6929 0.3636 0.6929 0.0580 1.0000 Uiso . . . . .
H141 H 0.2357 0.1578 0.3674 0.0807 1.0000 Uiso . . . . .
H151 H 0.0488 0.1138 0.3203 0.0920 1.0000 Uiso . . . . .
H161 H -0.1139 0.1767 0.3454 0.0898 1.0000 Uiso . . . . .
H171 H -0.1029 0.2837 0.4147 0.0792 1.0000 Uiso . . . . .
H191 H 0.0130 0.4283 0.5155 0.0964 1.0000 Uiso . . . . .
H192 H -0.0699 0.3597 0.5049 0.0964 1.0000 Uiso . . . . .
H193 H -0.0369 0.4025 0.4271 0.0964 1.0000 Uiso . . . . .
H211 H 0.3232 0.4325 0.1452 0.0528 1.0000 Uiso . . . . .
H241 H 0.5165 0.4092 0.1126 0.0910 1.0000 Uiso . . . . .
H251 H 0.6866 0.4506 0.0570 0.1007 1.0000 Uiso . . . . .
H261 H 0.7972 0.5358 0.1194 0.0818 1.0000 Uiso . . . . .
H271 H 0.7659 0.5840 0.2428 0.0815 1.0000 Uiso . . . . .
H291 H 0.6156 0.6199 0.4077 0.0774 1.0000 Uiso . . . . .
H292 H 0.7293 0.5974 0.3662 0.0774 1.0000 Uiso . . . . .
H293 H 0.6335 0.6479 0.3190 0.0774 1.0000 Uiso . . . . .
H311 H 0.1805 0.2951 0.1877 0.0666 1.0000 Uiso . . . . .
H321 H -0.0136 0.2572 0.1632 0.0781 1.0000 Uiso . . . . .
H331 H -0.1622 0.3268 0.2039 0.0754 1.0000 Uiso . . . . .
H341 H -0.1217 0.4352 0.2699 0.0764 1.0000 Uiso . . . . .
H361 H 0.0339 0.5781 0.3520 0.1745 1.0000 Uiso . . . . .
H362 H -0.0497 0.5110 0.3614 0.1745 1.0000 Uiso . . . . .
H363 H -0.0489 0.5498 0.2759 0.1745 1.0000 Uiso . . . . .
H371 H 0.6325 0.2553 0.2945 0.1501 1.0000 Uiso . . . . .
H372 H 0.5614 0.3166 0.2440 0.1501 1.0000 Uiso . . . . .
H381 H 0.5590 0.0767 0.5601 0.1075 0.367 Uiso . . . 1 -1
H382 H 0.4525 0.0410 0.6000 0.1075 0.367 Uiso . . . 1 -1
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
Cl1 . Mn1 O1 . 174.75(8) yes
Cl1 . Mn1 O1 2_666 113.61(8) yes
O1 . Mn1 O1 2_666 71.13(11) yes
Cl1 . Mn1 N2 . 99.42(9) yes
O1 . Mn1 N2 . 78.41(11) yes
O1 2_666 Mn1 N2 . 129.39(12) yes
Cl1 . Mn1 N4 . 96.32(9) yes
O1 . Mn1 N4 . 78.71(11) yes
O1 2_666 Mn1 N4 . 127.45(12) yes
N2 . Mn1 N4 . 82.59(12) yes
C2 . C1 N1 . 112.1(3) yes
C2 . C1 N3 . 111.5(3) yes
N1 . C1 N3 . 110.9(3) yes
C2 . C1 H11 . 106.685 no
N1 . C1 H11 . 107.344 no
N3 . C1 H11 . 108.046 no
C1 . C2 O1 . 115.3(3) yes
C1 . C2 O2 . 118.3(3) yes
O1 . C2 O2 . 126.4(4) yes
Mn1 . O1 Mn1 2_666 108.87(11) yes
Mn1 . O1 C2 . 124.1(3) yes
Mn1 2_666 O1 C2 . 127.0(3) yes
C1 . N1 N2 . 119.0(3) yes
C1 . N1 C5 . 129.3(3) yes
N2 . N1 C5 . 111.5(3) yes
Mn1 . N2 N1 . 120.3(2) yes
Mn1 . N2 C3 . 133.5(3) yes
N1 . N2 C3 . 105.6(3) yes
N2 . C3 C4 . 109.9(4) yes
N2 . C3 C6 . 122.4(4) yes
C4 . C3 C6 . 127.7(4) yes
C3 . C4 C5 . 107.2(4) yes
C3 . C4 H41 . 126.422 no
C5 . C4 H41 . 126.423 no
N1 . C5 C4 . 105.8(4) yes
N1 . C5 C13 . 125.6(4) yes
C4 . C5 C13 . 128.3(4) yes
C3 . C6 C7 . 119.6(4) yes
C3 . C6 C11 . 122.5(4) yes
C7 . C6 C11 . 117.8(4) yes
C6 . C7 C8 . 121.7(4) yes
C6 . C7 H71 . 119.154 no
C8 . C7 H71 . 119.154 no
C7 . C8 C9 . 119.5(4) yes
C7 . C8 H81 . 120.241 no
C9 . C8 H81 . 120.241 no
C8 . C9 C10 . 120.7(4) yes
C8 . C9 H91 . 119.666 no
C10 . C9 H91 . 119.666 no
C9 . C10 C11 . 119.7(4) yes
C9 . C10 H101 . 120.134 no
C11 . C10 H101 . 120.135 no
C6 . C11 C10 . 120.6(4) yes
C6 . C11 O3 . 116.0(4) yes
C10 . C11 O3 . 123.5(4) yes
C11 . O3 C12 . 116.7(3) yes
O3 . C12 H121 . 109.466 no
O3 . C12 H122 . 109.467 no
H121 . C12 H122 . 109.475 no
O3 . C12 H123 . 109.467 no
H121 . C12 H123 . 109.475 no
H122 . C12 H123 . 109.477 no
C5 . C13 C14 . 115.6(5) yes
C5 . C13 C18 . 125.2(5) yes
C14 . C13 C18 . 119.2(4) yes
C13 . C14 C15 . 119.7(6) yes
C13 . C14 H141 . 120.164 no
C15 . C14 H141 . 120.165 no
C14 . C15 C16 . 119.4(6) yes
C14 . C15 H151 . 120.314 no
C16 . C15 H151 . 120.312 no
C15 . C16 C17 . 123.0(5) yes
C15 . C16 H161 . 118.513 no
C17 . C16 H161 . 118.510 no
C16 . C17 C18 . 118.8(5) yes
C16 . C17 H171 . 120.602 no
C18 . C17 H171 . 120.601 no
C13 . C18 C17 . 119.9(5) yes
C13 . C18 O4 . 116.8(4) yes
C17 . C18 O4 . 123.2(5) yes
C18 . O4 C19 . 117.3(4) yes
O4 . C19 H191 . 109.463 no
O4 . C19 H192 . 109.465 no
H191 . C19 H192 . 109.477 no
O4 . C19 H193 . 109.465 no
H191 . C19 H193 . 109.477 no
H192 . C19 H193 . 109.480 no
C1 . N3 N4 . 120.9(3) yes
C1 . N3 C22 . 126.9(3) yes
N4 . N3 C22 . 112.1(3) yes
Mn1 . N4 N3 . 118.3(3) yes
Mn1 . N4 C20 . 135.6(3) yes
N3 . N4 C20 . 105.0(3) yes
N4 . C20 C21 . 110.8(4) yes
N4 . C20 C23 . 123.4(4) yes
C21 . C20 C23 . 125.8(4) yes
C20 . C21 C22 . 106.2(4) yes
C20 . C21 H211 . 126.925 no
C22 . C21 H211 . 126.924 no
N3 . C22 C21 . 106.0(4) yes
N3 . C22 C30 . 123.0(4) yes
C21 . C22 C30 . 131.1(4) yes
C20 . C23 C24 . 115.5(5) yes
C20 . C23 C28 . 123.5(5) yes
C24 . C23 C28 . 120.9(5) yes
C23 . C24 C25 . 116.7(7) yes
C23 . C24 H241 . 121.660 no
C25 . C24 H241 . 121.662 no
C24 . C25 C26 . 120.2(6) yes
C24 . C25 H251 . 119.877 no
C26 . C25 H251 . 119.879 no
C25 . C26 C27 . 125.6(6) yes
C25 . C26 H261 . 117.180 no
C27 . C26 H261 . 117.191 no
C26 . C27 C28 . 117.1(6) yes
C26 . C27 H271 . 121.470 no
C28 . C27 H271 . 121.477 no
C23 . C28 C27 . 119.4(5) yes
C23 . C28 O5 . 116.3(4) yes
C27 . C28 O5 . 124.2(5) yes
C28 . O5 C29 . 117.8(4) yes
O5 . C29 H291 . 109.467 no
O5 . C29 H292 . 109.467 no
H291 . C29 H292 . 109.477 no
O5 . C29 H293 . 109.466 no
H291 . C29 H293 . 109.475 no
H292 . C29 H293 . 109.476 no
C22 . C30 C31 . 120.0(4) yes
C22 . C30 C35 . 121.1(4) yes
C31 . C30 C35 . 118.8(4) yes
C30 . C31 C32 . 120.5(5) yes
C30 . C31 H311 . 119.755 no
C32 . C31 H311 . 119.755 no
C31 . C32 C33 . 120.0(5) yes
C31 . C32 H321 . 119.993 no
C33 . C32 H321 . 119.991 no
C32 . C33 C34 . 120.8(5) yes
C32 . C33 H331 . 119.579 no
C34 . C33 H331 . 119.574 no
C33 . C34 C35 . 119.4(5) yes
C33 . C34 H341 . 120.316 no
C35 . C34 H341 . 120.318 no
C30 . C35 C34 . 120.5(5) yes
C30 . C35 O6 . 114.7(4) yes
C34 . C35 O6 . 124.8(5) yes
C35 . O6 C36 . 116.8(4) yes
O6 . C36 H361 . 109.469 no
O6 . C36 H362 . 109.457 no
H361 . C36 H362 . 109.463 no
O6 . C36 H363 . 109.477 no
H361 . C36 H363 . 109.489 no
H362 . C36 H363 . 109.473 no
Cl2 . C37 Cl3 . 115.9(5) yes
Cl2 . C37 H371 . 107.837 no
Cl3 . C37 H371 . 107.851 no
Cl2 . C37 H372 . 107.835 no
Cl3 . C37 H372 . 107.844 no
H371 . C37 H372 . 109.470 no
Cl4 . C38 Cl5 . 113.8(10) yes
Cl4 . C38 H381 . 108.411 no
Cl5 . C38 H381 . 108.395 no
Cl4 . C38 H382 . 108.379 no
Cl5 . C38 H382 . 108.360 no
H381 . C38 H382 . 109.483 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 Cl1 . 2.3574(12) yes
Mn1 O1 . 2.286(3) yes
Mn1 O1 2_666 2.114(3) yes
Mn1 N2 . 2.241(3) yes
Mn1 N4 . 2.264(3) yes
C1 C2 . 1.557(6) yes
C1 N1 . 1.449(5) yes
C1 N3 . 1.453(5) yes
C1 H11 . 1.000 no
C2 O1 . 1.292(5) yes
C2 O2 . 1.209(5) yes
N1 N2 . 1.373(4) yes
N1 C5 . 1.367(5) yes
N2 C3 . 1.334(5) yes
C3 C4 . 1.407(6) yes
C3 C6 . 1.466(6) yes
C4 C5 . 1.368(6) yes
C4 H41 . 1.000 no
C5 C13 . 1.481(6) yes
C6 C7 . 1.395(6) yes
C6 C11 . 1.404(6) yes
C7 C8 . 1.384(7) yes
C7 H71 . 1.000 no
C8 C9 . 1.367(7) yes
C8 H81 . 1.000 no
C9 C10 . 1.394(6) yes
C9 H91 . 1.000 no
C10 C11 . 1.385(6) yes
C10 H101 . 1.000 no
C11 O3 . 1.369(5) yes
O3 C12 . 1.433(5) yes
C12 H121 . 1.000 no
C12 H122 . 1.000 no
C12 H123 . 1.000 no
C13 C14 . 1.415(8) yes
C13 C18 . 1.392(7) yes
C14 C15 . 1.409(7) yes
C14 H141 . 1.000 no
C15 C16 . 1.355(10) yes
C15 H151 . 1.000 no
C16 C17 . 1.368(9) yes
C16 H161 . 1.000 no
C17 C18 . 1.420(7) yes
C17 H171 . 1.000 no
C18 O4 . 1.323(6) yes
O4 C19 . 1.453(7) yes
C19 H191 . 1.000 no
C19 H192 . 1.000 no
C19 H193 . 1.000 no
N3 N4 . 1.362(4) yes
N3 C22 . 1.364(5) yes
N4 C20 . 1.337(5) yes
C20 C21 . 1.403(6) yes
C20 C23 . 1.474(6) yes
C21 C22 . 1.375(7) yes
C21 H211 . 1.000 no
C22 C30 . 1.476(6) yes
C23 C24 . 1.475(8) yes
C23 C28 . 1.365(7) yes
C24 C25 . 1.408(9) yes
C24 H241 . 1.000 no
C25 C26 . 1.324(10) yes
C25 H251 . 1.000 no
C26 C27 . 1.373(9) yes
C26 H261 . 1.000 no
C27 C28 . 1.448(8) yes
C27 H271 . 1.000 no
C28 O5 . 1.314(6) yes
O5 C29 . 1.446(6) yes
C29 H291 . 1.000 no
C29 H292 . 1.000 no
C29 H293 . 1.000 no
C30 C31 . 1.381(7) yes
C30 C35 . 1.398(7) yes
C31 C32 . 1.398(7) yes
C31 H311 . 1.000 no
C32 C33 . 1.363(9) yes
C32 H321 . 1.000 no
C33 C34 . 1.381(8) yes
C33 H331 . 1.000 no
C34 C35 . 1.394(7) yes
C34 H341 . 1.000 no
C35 O6 . 1.364(6) yes
O6 C36 . 1.443(8) yes
C36 H361 . 1.000 no
C36 H362 . 1.000 no
C36 H363 . 1.000 no
C37 Cl2 . 1.730(10) yes
C37 Cl3 . 1.670(11) yes
C37 H371 . 1.000 no
C37 H372 . 1.000 no
C38 Cl4 . 1.748(15) yes
C38 Cl5 . 1.722(15) yes
C38 H381 . 1.000 no
C38 H382 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Mn1 O3 2.870(3) yes
Mn1 O5 2.951(4) yes
