#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:42:11 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171133 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/68/7036848.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_7036848
loop_
_publ_author_name
'Comar, Priyanka'
'Rajeshkumar, Thayalan'
'Nichol, Gary S.'
'Pitak, Mateusz B.'
'Coles, Simon J.'
'Rajaraman, Gopalan'
'Brechin, Euan K.'
_publ_section_title
;
 Switching the orientation of Jahn-Teller axes in oxime-based Mn(III)
 dimers and its effect upon magnetic exchange: a combined experimental and
 theoretical study.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19805
_journal_page_last               19811
_journal_paper_doi               10.1039/c5dt03615a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C40 H38 Mn2 N8 O4, 2(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C42 H46 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1067.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-19 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                105.116(7)
_cell_angle_beta                 110.267(8)
_cell_angle_gamma                108.665(8)
_cell_formula_units_Z            2
_cell_length_a                   13.1019(7)
_cell_length_b                   14.5141(7)
_cell_length_c                   14.8351(10)
_cell_measurement_reflns_used    15726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     2277.5(4)
_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_publication_material
'WinGX, ver.2013.3 (L.J. Farrugia, J.App.Cryst.(2012),45,849-854)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
'SUPERFLIP (Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.1689
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24513
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.037
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       lath
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10234
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1699P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6066
_reflns_number_total             10234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03615a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036847--7036851.cif.
;
_cod_original_cell_volume        2277.5(3)
_cod_database_code               7036848
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7866(6) 0.4219(4) 0.1890(4) 0.0394(13) Uani 1 1 d . . . . .
C2 C 0.7087(7) 0.4252(5) 0.0992(4) 0.0486(15) Uani 1 1 d . . . . .
H2 H 0.6285 0.4132 0.0870 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7470(7) 0.4457(5) 0.0279(4) 0.0542(17) Uani 1 1 d . . . . .
H3 H 0.6930 0.4476 -0.0332 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8637(7) 0.4636(5) 0.0444(5) 0.0531(16) Uani 1 1 d . . . . .
H4 H 0.8909 0.4807 -0.0035 0.064 Uiso 1 1 calc R U . . .
C5 C 0.9389(7) 0.4566(5) 0.1294(4) 0.0497(16) Uani 1 1 d . . . . .
H5 H 1.0177 0.4662 0.1387 0.060 Uiso 1 1 calc R U . . .
C6 C 0.9032(6) 0.4356(4) 0.2043(4) 0.0406(13) Uani 1 1 d . . . . .
C7 C 0.9861(6) 0.4254(4) 0.2927(4) 0.0374(12) Uani 1 1 d . . . . .
C8 C 1.0794(6) 0.3899(5) 0.2842(4) 0.0459(14) Uani 1 1 d . . . . .
H8A H 1.0588 0.3570 0.2096 0.069 Uiso 1 1 calc R U . . .
H8B H 1.0801 0.3376 0.3146 0.069 Uiso 1 1 calc R U . . .
H8C H 1.1602 0.4519 0.3228 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7805(6) 0.2827(4) 0.4518(4) 0.0429(13) Uani 1 1 d . . . . .
H10 H 0.8404 0.2741 0.4334 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7238(6) 0.2121(5) 0.4858(4) 0.0467(15) Uani 1 1 d . . . . .
H11 H 0.7446 0.1560 0.4910 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6372(7) 0.2244(5) 0.5118(5) 0.0526(16) Uani 1 1 d . . . . .
H12 H 0.5968 0.1767 0.5354 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6088(6) 0.3063(5) 0.5036(4) 0.0491(15) Uani 1 1 d . . . . .
H13 H 0.5489 0.3157 0.5218 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6681(5) 0.3746(4) 0.4688(4) 0.0376(12) Uani 1 1 d . . . . .
C15 C 0.6397(6) 0.4645(5) 0.4576(4) 0.0424(13) Uani 1 1 d . . . . .
H15A H 0.5504 0.4359 0.4151 0.051 Uiso 1 1 calc R U . . .
H15B H 0.6652 0.5174 0.5286 0.051 Uiso 1 1 calc R U . . .
C16 C 0.9597(6) 0.6867(5) 0.3482(4) 0.0460(14) Uani 1 1 d . . . . .
H16 H 1.0095 0.6554 0.3352 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9756(7) 0.7812(5) 0.3375(5) 0.0518(16) Uani 1 1 d . . . . .
H17 H 1.0360 0.8153 0.3198 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9004(7) 0.8238(5) 0.3535(5) 0.0536(17) Uani 1 1 d . . . . .
H18 H 0.9074 0.8883 0.3460 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8158(7) 0.7732(5) 0.3801(5) 0.0517(16) Uani 1 1 d . . . . .
H19 H 0.7621 0.8012 0.3896 0.062 Uiso 1 1 calc R U . . .
C20 C 0.8085(6) 0.6809(4) 0.3931(4) 0.0414(13) Uani 1 1 d . . . . .
C21 C 0.7273(7) 0.6285(5) 0.4344(6) 0.0583(18) Uani 1 1 d . . . . .
H21A H 0.7675 0.6674 0.5123 0.070 Uiso 1 1 calc R U . . .
H21B H 0.6497 0.6332 0.4047 0.070 Uiso 1 1 calc R U . . .
Mn1 Mn 0.84934(8) 0.48559(6) 0.40186(5) 0.0339(2) Uani 1 1 d . . . . .
N1 N 0.8794(4) 0.6369(3) 0.3755(3) 0.0361(10) Uani 1 1 d . . . . .
N2 N 0.7013(5) 0.5180(4) 0.4069(4) 0.0500(13) Uani 1 1 d . . . . .
N3 N 0.7545(4) 0.3622(3) 0.4439(3) 0.0349(10) Uani 1 1 d . . . . .
N4 N 0.9765(4) 0.4461(3) 0.3801(3) 0.0356(10) Uani 1 1 d . . . . .
O1 O 0.7457(4) 0.4016(3) 0.2571(3) 0.0399(9) Uani 1 1 d . . . . .
O2 O 0.9555(4) 0.5806(3) 0.5465(3) 0.0372(9) Uani 1 1 d . . . . .
C101 C 0.8262(6) 1.0946(4) 0.2557(4) 0.0414(13) Uani 1 1 d . . . . .
C102 C 0.9146(6) 1.0949(4) 0.3412(4) 0.0461(14) Uani 1 1 d . . . . .
H102 H 0.9014 1.0925 0.3998 0.055 Uiso 1 1 calc R U . . .
C103 C 1.0225(6) 1.0988(5) 0.3421(5) 0.0514(16) Uani 1 1 d . . . . .
H103 H 1.0834 1.1004 0.4014 0.062 Uiso 1 1 calc R U . . .
C104 C 1.0399(7) 1.1001(5) 0.2560(5) 0.0554(16) Uani 1 1 d . . . . .
H104 H 1.1111 1.0980 0.2548 0.066 Uiso 1 1 calc R U . . .
C105 C 0.9580(6) 1.1045(5) 0.1726(5) 0.0509(15) Uani 1 1 d . . . . .
H105 H 0.9748 1.1095 0.1162 0.061 Uiso 1 1 calc R U . . .
C106 C 0.8475(6) 1.1015(5) 0.1696(4) 0.0449(13) Uani 1 1 d . . . . .
C107 C 0.7616(6) 1.1101(4) 0.0823(4) 0.0409(13) Uani 1 1 d . . . . .
C108 C 0.8063(6) 1.1676(5) 0.0223(4) 0.0458(14) Uani 1 1 d . . . . .
H10A H 0.8956 1.2063 0.0602 0.069 Uiso 1 1 calc R U . . .
H10B H 0.7728 1.2185 0.0163 0.069 Uiso 1 1 calc R U . . .
H10C H 0.7795 1.1155 -0.0485 0.069 Uiso 1 1 calc R U . . .
C110 C 0.4946(7) 1.1889(5) 0.1651(5) 0.0490(15) Uani 1 1 d . . . . .
H110 H 0.5415 1.2128 0.1320 0.059 Uiso 1 1 calc R U . . .
C111 C 0.4290(6) 1.2411(5) 0.1887(5) 0.0482(15) Uani 1 1 d . . . . .
H111 H 0.4308 1.3002 0.1718 0.058 Uiso 1 1 calc R U . . .
C112 C 0.3614(7) 1.2063(5) 0.2367(5) 0.0497(15) Uani 1 1 d . . . . .
H112 H 0.3143 1.2402 0.2518 0.060 Uiso 1 1 calc R U . . .
C113 C 0.3620(6) 1.1239(5) 0.2624(4) 0.0453(14) Uani 1 1 d . . . . .
H113 H 0.3171 1.1007 0.2973 0.054 Uiso 1 1 calc R U . . .
C114 C 0.4290(6) 1.0727(4) 0.2376(4) 0.0381(12) Uani 1 1 d . . . . .
C115 C 0.4344(6) 0.9813(5) 0.2647(4) 0.0431(13) Uani 1 1 d . . . . .
H11A H 0.4621 1.0040 0.3415 0.052 Uiso 1 1 calc R U . . .
H11B H 0.3510 0.9212 0.2270 0.052 Uiso 1 1 calc R U . . .
C116 C 0.6697(7) 0.8232(5) 0.0784(5) 0.0545(17) Uani 1 1 d . . . . .
H116 H 0.7104 0.8670 0.0520 0.065 Uiso 1 1 calc R U . . .
C117 C 0.6760(7) 0.7273(5) 0.0689(5) 0.0580(18) Uani 1 1 d . . . . .
H117 H 0.7174 0.7045 0.0335 0.070 Uiso 1 1 calc R U . . .
C118 C 0.6217(7) 0.6665(5) 0.1112(5) 0.0569(18) Uani 1 1 d . . . . .
H118 H 0.6245 0.6006 0.1049 0.068 Uiso 1 1 calc R U . . .
C119 C 0.5633(7) 0.7019(5) 0.1629(5) 0.0522(16) Uani 1 1 d . . . . .
H119 H 0.5281 0.6625 0.1955 0.063 Uiso 1 1 calc R U . . .
C120 C 0.5566(6) 0.7971(4) 0.1666(4) 0.0439(14) Uani 1 1 d . . . . .
C121 C 0.4822(8) 0.8318(5) 0.2113(5) 0.0585(18) Uani 1 1 d . . . . .
H12A H 0.3947 0.7886 0.1589 0.070 Uiso 1 1 calc R U . . .
H12B H 0.4941 0.8182 0.2753 0.070 Uiso 1 1 calc R U . . .
Mn2 Mn 0.57345(9) 1.00202(6) 0.13726(6) 0.0378(3) Uani 1 1 d . . . . .
N101 N 0.6065(5) 0.8553(4) 0.1247(3) 0.0393(11) Uani 1 1 d . . . . .
N102 N 0.5147(5) 0.9433(4) 0.2384(4) 0.0486(13) Uani 1 1 d . . . . .
N103 N 0.4929(5) 1.1046(4) 0.1884(4) 0.0418(11) Uani 1 1 d . . . . .
N104 N 0.6462(5) 1.0704(3) 0.0576(3) 0.0389(10) Uani 1 1 d . . . . .
O101 O 0.7243(4) 1.0893(3) 0.2577(3) 0.0430(9) Uani 1 1 d . . . . .
O102 O 0.4240(4) 0.9043(3) 0.0143(3) 0.0398(9) Uani 1 1 d . . . . .
Cl2 Cl 0.30716(16) 0.05176(12) 0.48637(13) 0.0486(4) Uani 1 1 d D . . . .
O7 O 0.4089(5) 0.0299(4) 0.5119(4) 0.0596(12) Uani 1 1 d D . . . .
O8 O 0.2216(5) -0.0142(4) 0.3775(4) 0.0751(15) Uani 1 1 d D . . . .
O9 O 0.2513(5) 0.0287(4) 0.5512(4) 0.0662(14) Uani 1 1 d D . . . .
O10 O 0.3433(5) 0.1608(3) 0.5015(4) 0.0681(15) Uani 1 1 d D . . . .
Cl1A Cl 0.3540(7) 0.4735(6) 0.2225(5) 0.0564(15) Uani 0.70(3) 1 d D U P A 1
O3A O 0.4632(9) 0.4871(11) 0.2120(10) 0.056(3) Uani 0.70(3) 1 d D U P A 1
O4A O 0.2512(8) 0.3763(11) 0.1378(7) 0.096(4) Uani 0.70(3) 1 d D U P A 1
O5A O 0.3721(15) 0.4664(11) 0.3208(9) 0.051(3) Uani 0.70(3) 1 d D U P A 1
O6A O 0.3227(19) 0.5583(14) 0.2208(11) 0.098(5) Uani 0.70(3) 1 d D U P A 1
Cl1B Cl 0.3609(14) 0.4933(15) 0.2305(13) 0.062(4) Uani 0.30(3) 1 d D U P A 2
O3B O 0.429(3) 0.475(2) 0.174(2) 0.061(7) Uani 0.30(3) 1 d D U P A 2
O4B O 0.2400(19) 0.442(4) 0.144(2) 0.124(12) Uani 0.30(3) 1 d D U P A 2
O5B O 0.376(3) 0.446(2) 0.302(2) 0.049(6) Uani 0.30(3) 1 d D U P A 2
O6B O 0.400(4) 0.6046(18) 0.278(3) 0.094(9) Uani 0.30(3) 1 d D U P A 2
C201 C 0.1981(12) 0.7277(11) 0.2397(9) 0.126(4) Uiso 1 1 d D . . . .
H20A H 0.1189 0.6851 0.2336 0.189 Uiso 1 1 calc R U . . .
H20B H 0.2387 0.7981 0.2992 0.189 Uiso 1 1 calc R U . . .
H20C H 0.2490 0.6909 0.2519 0.189 Uiso 1 1 calc R U . . .
O201 O 0.1794(12) 0.7414(10) 0.1420(9) 0.200(5) Uiso 1 1 d D . . . .
H201 H 0.1184 0.7529 0.1203 0.301 Uiso 1 1 calc R U . . .
C202 C -0.040(2) 0.8453(19) 0.0556(18) 0.272(12) Uiso 1 1 d D . . . .
H20D H -0.1224 0.8220 0.0000 0.408 Uiso 1 1 calc R U . . .
H20E H 0.0205 0.8857 0.0384 0.408 Uiso 1 1 calc R U . . .
H20F H -0.0289 0.8911 0.1234 0.408 Uiso 1 1 calc R U . . .
O202 O -0.0244(16) 0.7480(15) 0.0633(13) 0.270(7) Uiso 1 1 d D . . . .
H202 H -0.0598 0.6985 0.0024 0.405 Uiso 1 1 calc R U . . .
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 C1 C2 118.8(6) . .
O1 C1 C6 121.7(5) . .
C2 C1 C6 119.4(5) . .
C3 C2 C1 120.6(7) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 120.5(6) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 119.5(6) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.7(7) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C1 C6 C5 118.2(5) . .
C1 C6 C7 122.3(5) . .
C5 C6 C7 119.6(6) . .
N4 C7 C6 118.8(5) . .
N4 C7 C8 119.9(5) . .
C6 C7 C8 121.3(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C10 C11 122.6(6) . .
N3 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C12 C11 C10 118.5(5) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
C11 C12 C13 119.7(6) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C12 C13 C14 119.4(6) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
N3 C14 C13 120.6(5) . .
N3 C14 C15 118.0(5) . .
C13 C14 C15 121.4(5) . .
N2 C15 C14 112.2(4) . .
N2 C15 H15A 109.2 . .
C14 C15 H15A 109.2 . .
N2 C15 H15B 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
N1 C16 C17 124.2(6) . .
N1 C16 H16 117.9 . .
C17 C16 H16 117.9 . .
C18 C17 C16 117.3(6) . .
C18 C17 H17 121.4 . .
C16 C17 H17 121.4 . .
C19 C18 C17 119.6(5) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 119.6(6) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
N1 C20 C19 121.4(6) . .
N1 C20 C21 116.4(5) . .
C19 C20 C21 122.0(5) . .
N2 C21 C20 111.7(5) . .
N2 C21 H21A 109.3 . .
C20 C21 H21A 109.3 . .
N2 C21 H21B 109.3 . .
C20 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
O1 Mn1 O2 175.41(14) . .
O1 Mn1 N4 87.06(16) . .
O2 Mn1 N4 94.35(16) . .
O1 Mn1 N2 86.76(19) . .
O2 Mn1 N2 91.79(18) . .
N4 Mn1 N2 173.81(19) . .
O1 Mn1 N3 92.35(16) . .
O2 Mn1 N3 91.55(15) . .
N4 Mn1 N3 103.97(16) . .
N2 Mn1 N3 76.60(17) . .
O1 Mn1 N1 90.67(15) . .
O2 Mn1 N1 84.75(15) . .
N4 Mn1 N1 104.91(17) . .
N2 Mn1 N1 74.87(18) . .
N3 Mn1 N1 151.08(17) . .
C16 N1 C20 117.8(4) . .
C16 N1 Mn1 127.7(3) . .
C20 N1 Mn1 114.5(4) . .
C21 N2 C15 115.9(4) . .
C21 N2 Mn1 113.8(4) . .
C15 N2 Mn1 115.2(3) . .
C10 N3 C14 119.3(5) . .
C10 N3 Mn1 125.1(4) . .
C14 N3 Mn1 115.6(3) . .
C7 N4 O2 115.4(4) . 2_766
C7 N4 Mn1 125.1(4) . .
O2 N4 Mn1 118.4(3) 2_766 .
C1 O1 Mn1 118.1(4) . .
N4 O2 Mn1 123.9(2) 2_766 .
O101 C101 C102 118.6(5) . .
O101 C101 C106 121.8(5) . .
C102 C101 C106 119.6(6) . .
C101 C102 C103 120.7(6) . .
C101 C102 H102 119.7 . .
C103 C102 H102 119.7 . .
C104 C103 C102 119.3(6) . .
C104 C103 H103 120.4 . .
C102 C103 H103 120.4 . .
C105 C104 C103 121.9(7) . .
C105 C104 H104 119.0 . .
C103 C104 H104 119.0 . .
C104 C105 C106 120.1(6) . .
C104 C105 H105 119.9 . .
C106 C105 H105 119.9 . .
C105 C106 C101 118.2(5) . .
C105 C106 C107 120.3(5) . .
C101 C106 C107 121.4(6) . .
N104 C107 C106 120.1(5) . .
N104 C107 C108 119.8(5) . .
C106 C107 C108 120.1(6) . .
C107 C108 H10A 109.5 . .
C107 C108 H10B 109.5 . .
H10A C108 H10B 109.5 . .
C107 C108 H10C 109.5 . .
H10A C108 H10C 109.5 . .
H10B C108 H10C 109.5 . .
N103 C110 C111 121.2(6) . .
N103 C110 H110 119.4 . .
C111 C110 H110 119.4 . .
C112 C111 C110 119.2(5) . .
C112 C111 H111 120.4 . .
C110 C111 H111 120.4 . .
C113 C112 C111 119.7(5) . .
C113 C112 H112 120.2 . .
C111 C112 H112 120.2 . .
C112 C113 C114 119.9(5) . .
C112 C113 H113 120.1 . .
C114 C113 H113 120.1 . .
N103 C114 C113 120.8(5) . .
N103 C114 C115 116.7(5) . .
C113 C114 C115 122.5(5) . .
N102 C115 C114 114.3(5) . .
N102 C115 H11A 108.7 . .
C114 C115 H11A 108.7 . .
N102 C115 H11B 108.7 . .
C114 C115 H11B 108.7 . .
H11A C115 H11B 107.6 . .
N101 C116 C117 121.5(6) . .
N101 C116 H116 119.3 . .
C117 C116 H116 119.3 . .
C118 C117 C116 119.2(6) . .
C118 C117 H117 120.4 . .
C116 C117 H117 120.4 . .
C117 C118 C119 119.2(5) . .
C117 C118 H118 120.4 . .
C119 C118 H118 120.4 . .
C118 C119 C120 118.8(6) . .
C118 C119 H119 120.6 . .
C120 C119 H119 120.6 . .
N101 C120 C119 122.5(5) . .
N101 C120 C121 117.0(5) . .
C119 C120 C121 120.3(6) . .
N102 C121 C120 112.1(5) . .
N102 C121 H12A 109.2 . .
C120 C121 H12A 109.2 . .
N102 C121 H12B 109.2 . .
C120 C121 H12B 109.2 . .
H12A C121 H12B 107.9 . .
O101 Mn2 O102 175.35(15) . .
O101 Mn2 N104 87.54(18) . .
O102 Mn2 N104 93.42(17) . .
O101 Mn2 N102 85.9(2) . .
O102 Mn2 N102 93.2(2) . .
N104 Mn2 N102 173.4(2) . .
O101 Mn2 N103 92.33(18) . .
O102 Mn2 N103 91.90(18) . .
N104 Mn2 N103 102.51(17) . .
N102 Mn2 N103 76.62(16) . .
O101 Mn2 N101 91.21(17) . .
O102 Mn2 N101 84.15(16) . .
N104 Mn2 N101 106.89(17) . .
N102 Mn2 N101 74.44(16) . .
N103 Mn2 N101 150.50(18) . .
C120 N101 C116 118.6(5) . .
C120 N101 Mn2 114.4(4) . .
C116 N101 Mn2 126.9(4) . .
C121 N102 C115 116.7(5) . .
C121 N102 Mn2 113.9(3) . .
C115 N102 Mn2 114.5(3) . .
C114 N103 C110 119.3(5) . .
C114 N103 Mn2 115.7(3) . .
C110 N103 Mn2 124.7(4) . .
C107 N104 O102 115.9(4) . 2_675
C107 N104 Mn2 124.9(4) . .
O102 N104 Mn2 118.0(4) 2_675 .
C101 O101 Mn2 120.7(3) . .
N104 O102 Mn2 126.0(3) 2_675 .
O7 Cl2 O8 108.9(3) . .
O7 Cl2 O10 110.8(3) . .
O8 Cl2 O10 107.7(3) . .
O7 Cl2 O9 109.2(3) . .
O8 Cl2 O9 109.8(3) . .
O10 Cl2 O9 110.4(3) . .
O6A Cl1A O5A 108.0(7) . .
O6A Cl1A O4A 107.2(8) . .
O5A Cl1A O4A 108.7(8) . .
O6A Cl1A O3A 114.0(8) . .
O5A Cl1A O3A 108.7(7) . .
O4A Cl1A O3A 110.2(7) . .
O5B Cl1B O6B 113.9(16) . .
O5B Cl1B O4B 113.9(17) . .
O6B Cl1B O4B 110.1(17) . .
O5B Cl1B O3B 108.9(14) . .
O6B Cl1B O3B 108.5(15) . .
O4B Cl1B O3B 100.7(15) . .
O201 C201 H20A 109.5 . .
O201 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
O201 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C201 O201 H201 109.5 . .
O202 C202 H20D 109.5 . .
O202 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
O202 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
C202 O202 H202 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.350(6) .
C1 C2 1.393(8) .
C1 C6 1.402(8) .
C2 C3 1.377(8) .
C2 H2 0.9500 .
C3 C4 1.384(10) .
C3 H3 0.9500 .
C4 C5 1.357(9) .
C4 H4 0.9500 .
C5 C6 1.413(7) .
C5 H5 0.9500 .
C6 C7 1.463(8) .
C7 N4 1.312(6) .
C7 C8 1.500(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 N3 1.325(7) .
C10 C11 1.377(8) .
C10 H10 0.9500 .
C11 C12 1.366(9) .
C11 H11 0.9500 .
C12 C13 1.376(9) .
C12 H12 0.9500 .
C13 C14 1.381(8) .
C13 H13 0.9500 .
C14 N3 1.355(7) .
C14 C15 1.499(7) .
C15 N2 1.466(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N1 1.325(7) .
C16 C17 1.379(7) .
C16 H16 0.9500 .
C17 C18 1.372(9) .
C17 H17 0.9500 .
C18 C19 1.364(10) .
C18 H18 0.9500 .
C19 C20 1.381(8) .
C19 H19 0.9500 .
C20 N1 1.341(7) .
C20 C21 1.504(9) .
C21 N2 1.439(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
Mn1 O1 1.870(4) .
Mn1 O2 1.898(4) .
Mn1 N4 2.024(5) .
Mn1 N2 2.157(5) .
Mn1 N3 2.199(4) .
Mn1 N1 2.265(4) .
N4 O2 1.377(5) 2_766
O2 N4 1.377(5) 2_766
C101 O101 1.324(7) .
C101 C102 1.388(8) .
C101 C106 1.420(8) .
C102 C103 1.392(9) .
C102 H102 0.9500 .
C103 C104 1.376(9) .
C103 H103 0.9500 .
C104 C105 1.360(9) .
C104 H104 0.9500 .
C105 C106 1.418(9) .
C105 H105 0.9500 .
C106 C107 1.459(8) .
C107 N104 1.303(8) .
C107 C108 1.506(8) .
C108 H10A 0.9800 .
C108 H10B 0.9800 .
C108 H10C 0.9800 .
C110 N103 1.352(7) .
C110 C111 1.386(8) .
C110 H110 0.9500 .
C111 C112 1.374(9) .
C111 H111 0.9500 .
C112 C113 1.349(8) .
C112 H112 0.9500 .
C113 C114 1.398(7) .
C113 H113 0.9500 .
C114 N103 1.341(7) .
C114 C115 1.498(7) .
C115 N102 1.453(7) .
C115 H11A 0.9900 .
C115 H11B 0.9900 .
C116 N101 1.359(7) .
C116 C117 1.393(8) .
C116 H116 0.9500 .
C117 C118 1.369(10) .
C117 H117 0.9500 .
C118 C119 1.376(9) .
C118 H118 0.9500 .
C119 C120 1.401(8) .
C119 H119 0.9500 .
C120 N101 1.315(7) .
C120 C121 1.494(8) .
C121 N102 1.436(8) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
Mn2 O101 1.864(4) .
Mn2 O102 1.890(4) .
Mn2 N104 2.020(5) .
Mn2 N102 2.148(5) .
Mn2 N103 2.209(4) .
Mn2 N101 2.279(4) .
N104 O102 1.364(6) 2_675
O102 N104 1.364(6) 2_675
Cl2 O7 1.416(5) .
Cl2 O8 1.426(6) .
Cl2 O10 1.429(4) .
Cl2 O9 1.440(4) .
Cl1A O6A 1.419(8) .
Cl1A O5A 1.431(7) .
Cl1A O4A 1.438(9) .
Cl1A O3A 1.449(8) .
Cl1B O5B 1.407(13) .
Cl1B O6B 1.411(14) .
Cl1B O4B 1.429(15) .
Cl1B O3B 1.467(13) .
C201 O201 1.461(11) .
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
O201 H201 0.8400 .
C202 O202 1.519(16) .
C202 H20D 0.9800 .
C202 H20E 0.9800 .
C202 H20F 0.9800 .
O202 H202 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O201 H201 O202 0.84 1.73 2.56(2) 168.2 .
C202 H20D O4A 0.98 2.60 3.20(3) 119.6 2_565
O202 H202 O4B 0.84 2.35 3.10(4) 149.8 2_565
C11 H11 O9 0.95 2.61 3.531(7) 163.1 2_656
C13 H13 O6B 0.95 2.63 3.21(3) 120.1 2_666
C15 H15A O5A 0.99 2.52 3.402(15) 148.9 .
C15 H15A O5B 0.99 2.39 3.30(3) 151.7 .
C15 H15B O5A 0.99 2.42 3.250(12) 141.4 2_666
C17 H17 O8 0.95 2.52 3.346(9) 144.8 1_665
C19 H19 O9 0.95 2.48 3.285(7) 142.5 2_666
C19 H19 O10 0.95 2.53 3.359(8) 146.3 2_666
C102 H102 O9 0.95 2.65 3.448(8) 141.4 2_666
C110 H110 O102 0.95 2.65 3.326(7) 128.1 2_675
C111 H111 O3A 0.95 2.48 3.360(14) 154.6 1_565
C111 H111 O3B 0.95 2.53 3.45(3) 163.7 1_565
C113 H113 O8 0.95 2.55 3.452(8) 159.1 1_565
C115 H11A O7 0.99 2.52 3.317(7) 137.0 2_666
C115 H11B O201 0.99 2.45 3.411(14) 162.7 .
C119 H119 O3A 0.95 2.52 3.347(14) 145.5 .
C119 H119 O3B 0.95 2.49 3.28(3) 140.3 .
C119 H119 O6B 0.95 2.47 3.37(3) 158.6 .
C121 H12A O201 0.99 2.58 3.414(15) 141.5 .
C201 H20C O6A 0.98 2.43 3.366(15) 160.5 .
C201 H20C O6B 0.98 2.64 3.61(3) 173.9 .
O201 H201 O202 0.84 1.73 2.56(2) 168.2 .
C202 H20D O4A 0.98 2.60 3.20(3) 119.6 2_565
O202 H202 O4B 0.84 2.35 3.10(4) 149.8 2_565
