#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509170.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509170
loop_
_publ_author_name
'Stoumpos, Constantinos C.'
'Inglis, Ross'
'Karotsis, Georgios'
'Jones, Leigh F.'
'Collins, Anna'
'Parsons, Simon'
'Milios, Constantinos J.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
_publ_section_related_literature
; 
? 
;
_publ_section_title
;
 Supramolecular Entanglement from Interlocked Molecular Nanomagnets
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              24
_journal_paper_doi               10.1021/cg800947z
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C96 H94 Mn6 N10 O20'
_chemical_formula_sum            'C96 H94 Mn6 N10 O20'
_chemical_formula_weight         2037.43
_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
_audit_creation_date             08-07-17
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 104.358(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4841(4)
_cell_length_b                   18.4592(5)
_cell_length_c                   19.6489(6)
_cell_measurement_reflns_used    8667
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4738.0(2)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_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       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70341
_diffrn_reflns_theta_full        28.217
_diffrn_reflns_theta_max         30.018
_diffrn_reflns_theta_min         1.537
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.88
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10756
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.002588
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1737
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1737
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                7818
_reflns_number_total             12809
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.80
_oxford_diffrn_Wilson_scale      31.96
_oxford_refine_ls_r_factor_ref   0.1119
_oxford_refine_ls_scale          0.21926(16)
_oxford_reflns_number_all        10756
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb7139 in P2(1)/n'
_cod_data_source_file            cg800947zsup1.cif
_cod_data_source_block           EB8139
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4509170
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_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.55564(5) 0.20127(3) 0.86523(3) 0.0238 1.0000 Uani . . . .
Mn2 Mn 0.63569(6) 0.27940(4) 0.73965(3) 0.0277 1.0000 Uani . . . .
Mn3 Mn 0.71706(5) 0.33436(3) 0.89616(3) 0.0257 1.0000 Uani . . . .
O2 O 0.6504(2) 0.26020(15) 0.83448(14) 0.0237 1.0000 Uani . . . .
O4 O 0.7913(3) 0.36275(19) 0.83000(17) 0.0383 1.0000 Uani . . . .
O7 O 0.5191(3) 0.21716(17) 0.71496(16) 0.0369 1.0000 Uani . . . .
O12 O 0.4598(2) 0.14180(17) 0.89247(16) 0.0322 1.0000 Uani . . . .
O17 O 0.5549(3) 0.37960(16) 0.72851(16) 0.0346 1.0000 Uani . . . .
O19 O 0.5841(3) 0.41036(16) 0.84203(17) 0.0369 1.0000 Uani . . . .
O26 O 0.6536(3) 0.2649(2) 0.65006(18) 0.0489 1.0000 Uani . . . .
O31 O 0.7762(3) 0.40758(17) 0.95736(17) 0.0394 1.0000 Uani . . . .
O36 O 0.6026(2) 0.23706(16) 0.95929(15) 0.0294 1.0000 Uani . . . .
O49 O 0.4456(2) 0.30008(17) 0.84784(17) 0.0348 1.0000 Uani . . . .
N1 N 0.4997(3) 0.17231(19) 0.76573(19) 0.0293 1.0000 Uani . . . .
N2 N 0.7659(3) 0.3342(2) 0.7632(2) 0.0337 1.0000 Uani . . . .
N3 N 0.6339(3) 0.30824(19) 0.96279(19) 0.0278 1.0000 Uani . . . .
N4 N 0.8381(3) 0.2519(2) 0.9489(2) 0.0389 1.0000 Uani . . . .
N5 N 0.6664(3) 0.1040(2) 0.8827(2) 0.0344 1.0000 Uani . . . .
C1 C 0.4254(3) 0.0795(2) 0.8621(3) 0.0297 1.0000 Uani . . . .
C2 C 0.4021(4) 0.0243(3) 0.9046(3) 0.0420 1.0000 Uani . . . .
C3 C 0.3623(4) -0.0407(3) 0.8757(3) 0.0504 1.0000 Uani . . . .
C4 C 0.3429(4) -0.0529(3) 0.8051(3) 0.0469 1.0000 Uani . . . .
C5 C 0.3639(4) 0.0003(3) 0.7618(3) 0.0408 1.0000 Uani . . . .
C6 C 0.4073(3) 0.0672(2) 0.7885(3) 0.0310 1.0000 Uani . . . .
C7 C 0.4348(4) 0.1197(2) 0.7407(2) 0.0289 1.0000 Uani . . . .
C8 C 0.3925(4) 0.1132(3) 0.6621(3) 0.0454 1.0000 Uani . . . .
C9 C 0.4702(5) 0.0806(3) 0.6255(3) 0.0551 1.0000 Uani . . . .
C10 C 0.7261(5) 0.2854(3) 0.6193(3) 0.0471 1.0000 Uani . U . .
C11 C 0.7142(6) 0.2620(3) 0.5494(3) 0.0612 1.0000 Uani . U . .
C12 C 0.7829(6) 0.2848(4) 0.5124(4) 0.0697 1.0000 Uani . U . .
C13 C 0.8629(6) 0.3276(4) 0.5412(4) 0.0726 1.0000 Uani . U . .
C14 C 0.8778(5) 0.3493(3) 0.6106(4) 0.0615 1.0000 Uani . U . .
C15 C 0.8095(5) 0.3292(3) 0.6517(3) 0.0458 1.0000 Uani . U . .
C16 C 0.8274(4) 0.3536(3) 0.7242(3) 0.0368 1.0000 Uani . . . .
C17 C 0.9173(4) 0.4012(3) 0.7575(3) 0.0464 1.0000 Uani . . . .
C18 C 1.0061(5) 0.3563(4) 0.8003(4) 0.0674 1.0000 Uani . . . .
C19 C 0.7269(4) 0.4483(2) 0.9936(2) 0.0381 1.0000 Uani . . . .
C20 C 0.7599(5) 0.5206(3) 1.0067(3) 0.0548 1.0000 Uani . . . .
C21 C 0.7151(7) 0.5657(3) 1.0456(4) 0.0774 1.0000 Uani . . . .
C22 C 0.6363(6) 0.5419(4) 1.0720(4) 0.0816 1.0000 Uani . . . .
C23 C 0.6035(5) 0.4711(3) 1.0618(3) 0.0570 1.0000 Uani . . . .
C24 C 0.6469(4) 0.4231(3) 1.0213(3) 0.0383 1.0000 Uani . . . .
C25 C 0.6098(4) 0.3479(2) 1.0109(2) 0.0319 1.0000 Uani . . . .
C26 C 0.5450(4) 0.3145(3) 1.0551(3) 0.0455 1.0000 Uani . . . .
C27 C 0.6126(6) 0.2740(4) 1.1180(3) 0.0630 1.0000 Uani . . . .
C28 C 0.5541(4) 0.4241(2) 0.7769(3) 0.0316 1.0000 Uani . . . .
C29 C 0.5183(5) 0.4995(3) 0.7577(3) 0.0487 1.0000 Uani . U . .
C30 C 0.5687(6) 0.5579(3) 0.7969(4) 0.0660 1.0000 Uani . U . .
C31 C 0.5364(7) 0.6281(4) 0.7773(4) 0.0842 1.0000 Uani . U . .
C32 C 0.4510(8) 0.6382(4) 0.7221(5) 0.0937 1.0000 Uani . U . .
C33 C 0.3978(7) 0.5806(4) 0.6846(4) 0.0881 1.0000 Uani . U . .
C34 C 0.4358(5) 0.5113(4) 0.7007(3) 0.0632 1.0000 Uani . U . .
C35 C 0.3571(4) 0.3093(3) 0.7900(3) 0.0428 1.0000 Uani . . . .
C36 C 0.2710(4) 0.2673(3) 0.8035(3) 0.0483 1.0000 Uani . . . .
C101 C 0.8788(10) 0.2420(7) 1.0105(7) 0.043(3) 0.5000 Uiso . . 1 1
C102 C 0.9509(9) 0.1862(6) 1.0387(6) 0.043(3) 0.5000 Uiso . . 1 1
C103 C 0.9871(8) 0.1432(5) 0.9899(6) 0.031(2) 0.5000 Uiso . . 1 1
C104 C 0.9475(8) 0.1559(6) 0.9212(6) 0.037(3) 0.5000 Uiso . . 1 1
C105 C 0.8775(10) 0.2082(7) 0.9002(7) 0.032(3) 0.5000 Uiso . . 1 1
C106 C 1.0632(8) 0.0843(6) 1.0128(6) 0.039(2) 0.5000 Uiso . . 1 1
C107 C 0.8915(7) -0.0629(5) 0.9242(5) 0.033(2) 0.5000 Uiso . . 1 1
C108 C 0.8132(7) -0.0069(5) 0.9089(6) 0.0256(19) 0.5000 Uiso . . 1 1
C109 C 0.7692(11) 0.0214(8) 0.9601(8) 0.048(4) 0.5000 Uiso . . 1 1
C110 C 0.6895(12) 0.0755(8) 0.9422(8) 0.043(4) 0.5000 Uiso . . 1 1
C111 C 0.7071(12) 0.0728(8) 0.8293(8) 0.034(4) 0.5000 Uiso . . 1 1
C112 C 0.7775(8) 0.0203(5) 0.8413(6) 0.030(2) 0.5000 Uiso . . 1 1
C201 C 0.8547(9) 0.2382(6) 1.0237(6) 0.033(3) 0.5000 Uiso . . 1 2
C202 C 0.9216(8) 0.1902(6) 1.0594(6) 0.037(2) 0.5000 Uiso . . 1 2
C203 C 0.9745(8) 0.1477(5) 1.0213(6) 0.032(2) 0.5000 Uiso . . 1 2
C204 C 0.9543(9) 0.1591(6) 0.9500(7) 0.036(2) 0.5000 Uiso . . 1 2
C205 C 0.8835(12) 0.2135(8) 0.9190(8) 0.044(4) 0.5000 Uiso . . 1 2
C206 C 1.0486(8) 0.0949(5) 1.0595(5) 0.036(2) 0.5000 Uiso . . 1 2
C207 C 0.8894(8) -0.0586(5) 0.9697(5) 0.033(2) 0.5000 Uiso . . 1 2
C208 C 0.8136(7) -0.0038(5) 0.9390(6) 0.027(2) 0.5000 Uiso . . 1 2
C209 C 0.7646(9) 0.0325(6) 0.9808(7) 0.038(3) 0.5000 Uiso . . 1 2
C210 C 0.7020(12) 0.0868(9) 0.9547(8) 0.043(4) 0.5000 Uiso . . 1 2
C211 C 0.7104(14) 0.0689(10) 0.8454(9) 0.049(5) 0.5000 Uiso . . 1 2
C212 C 0.7867(9) 0.0130(6) 0.8692(7) 0.036(2) 0.5000 Uiso . . 1 2
H21 H 0.4139 0.0319 0.9528 0.0510 1.0000 Uiso R . . .
H31 H 0.3478 -0.0766 0.9046 0.0630 1.0000 Uiso R . . .
H41 H 0.3159 -0.0970 0.7864 0.0557 1.0000 Uiso R . . .
H51 H 0.3496 -0.0076 0.7138 0.0468 1.0000 Uiso R . . .
H82 H 0.3756 0.1621 0.6434 0.0508 1.0000 Uiso R . . .
H81 H 0.3300 0.0845 0.6523 0.0508 1.0000 Uiso R . . .
H91 H 0.4405 0.0803 0.5757 0.0799 1.0000 Uiso R . . .
H92 H 0.5324 0.1089 0.6360 0.0798 1.0000 Uiso R . . .
H93 H 0.4857 0.0313 0.6419 0.0800 1.0000 Uiso R . . .
H111 H 0.6608 0.2313 0.5287 0.0761 1.0000 Uiso R . . .
H121 H 0.7731 0.2703 0.4651 0.0881 1.0000 Uiso R . . .
H131 H 0.9082 0.3417 0.5145 0.0960 1.0000 Uiso R . . .
H141 H 0.9344 0.3780 0.6316 0.0811 1.0000 Uiso R . . .
H171 H 0.8976 0.4362 0.7876 0.0569 1.0000 Uiso R . . .
H172 H 0.9395 0.4260 0.7208 0.0570 1.0000 Uiso R . . .
H182 H 1.0596 0.3877 0.8255 0.1019 1.0000 Uiso R . . .
H181 H 0.9818 0.3275 0.8333 0.1019 1.0000 Uiso R . . .
H183 H 1.0316 0.3250 0.7694 0.1021 1.0000 Uiso R . . .
H201 H 0.8123 0.5373 0.9888 0.0620 1.0000 Uiso R . . .
H211 H 0.7383 0.6129 1.0540 0.0859 1.0000 Uiso R . . .
H221 H 0.6051 0.5729 1.0971 0.0940 1.0000 Uiso R . . .
H231 H 0.5524 0.4550 1.0809 0.0669 1.0000 Uiso R . . .
H262 H 0.5071 0.3515 1.0717 0.0551 1.0000 Uiso R . . .
H261 H 0.4961 0.2813 1.0265 0.0547 1.0000 Uiso R . . .
H271 H 0.5721 0.2543 1.1475 0.0959 1.0000 Uiso R . . .
H273 H 0.6628 0.3067 1.1451 0.0961 1.0000 Uiso R . . .
H272 H 0.6479 0.2351 1.1008 0.0958 1.0000 Uiso R . . .
H301 H 0.6244 0.5506 0.8360 0.0808 1.0000 Uiso R . . .
H311 H 0.5720 0.6672 0.8013 0.1029 1.0000 Uiso R . . .
H321 H 0.4284 0.6858 0.7087 0.1121 1.0000 Uiso R . . .
H331 H 0.3377 0.5875 0.6489 0.1050 1.0000 Uiso R . . .
H341 H 0.4064 0.4719 0.6732 0.0776 1.0000 Uiso R . . .
H351 H 0.3390 0.3601 0.7853 0.0487 1.0000 Uiso R . . .
H352 H 0.3715 0.2913 0.7464 0.0489 1.0000 Uiso R . . .
H361 H 0.2131 0.2704 0.7629 0.0688 1.0000 Uiso R . . .
H362 H 0.2537 0.2866 0.8439 0.0690 1.0000 Uiso R . . .
H363 H 0.2909 0.2185 0.8124 0.0687 1.0000 Uiso R . . .
H1021 H 0.9733 0.1787 1.0872 0.0510 0.5000 Uiso R . 1 1
H1041 H 0.9696 0.1291 0.8881 0.0440 0.5000 Uiso R . 1 1
H1051 H 0.8532 0.2162 0.8527 0.0388 0.5000 Uiso R . 1 1
H1061 H 1.0817 0.0595 0.9766 0.0471 0.5000 Uiso R . 1 1
H1071 H 0.9102 -0.0847 0.8866 0.0399 0.5000 Uiso R . 1 1
H1091 H 0.7915 0.0059 1.0062 0.0563 0.5000 Uiso R . 1 1
H1101 H 0.6544 0.0894 0.9749 0.0479 0.5000 Uiso R . 1 1
H1111 H 0.6827 0.0893 0.7835 0.0419 0.5000 Uiso R . 1 1
H1121 H 0.8030 0.0022 0.8048 0.0360 0.5000 Uiso R . 1 1
H2011 H 0.8163 0.2639 1.0483 0.0389 0.5000 Uiso R . 1 2
H2021 H 0.9335 0.1854 1.1077 0.0441 0.5000 Uiso R . 1 2
H2041 H 0.9870 0.1322 0.9222 0.0431 0.5000 Uiso R . 1 2
H2061 H 1.0518 0.0868 1.1065 0.0430 0.5000 Uiso R . 1 2
H2071 H 0.8943 -0.0699 1.0167 0.0400 0.5000 Uiso R . 1 2
H2091 H 0.7740 0.0196 1.0279 0.0470 0.5000 Uiso R . 1 2
H2101 H 0.6811 0.1168 0.9864 0.0541 0.5000 Uiso R . 1 2
H2111 H 0.6935 0.0795 0.7977 0.0568 0.5000 Uiso R . 1 2
H2121 H 0.8166 -0.0105 0.8375 0.0422 0.5000 Uiso R . 1 2
H1011 H 0.8604 0.2730 1.0423 0.0500 0.5000 Uiso R . 1 1
H2051 H 0.8716 0.2193 0.8710 0.0518 0.5000 Uiso R . 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 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'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 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
Mn2 . Mn1 Mn3 . 58.25(2) yes
Mn2 . Mn1 O2 . 29.13(9) yes
Mn3 . Mn1 O2 . 31.36(8) yes
Mn2 . Mn1 O12 . 148.91(10) yes
Mn3 . Mn1 O12 . 150.54(10) yes
O2 . Mn1 O12 . 178.00(13) yes
Mn2 . Mn1 O36 . 118.97(9) yes
Mn3 . Mn1 O36 . 60.75(9) yes
O2 . Mn1 O36 . 91.25(13) yes
O12 . Mn1 O36 . 90.75(13) yes
Mn2 . Mn1 O49 . 82.00(8) yes
Mn3 . Mn1 O49 . 78.87(8) yes
O2 . Mn1 O49 . 87.63(12) yes
O12 . Mn1 O49 . 92.38(13) yes
O36 . Mn1 O49 . 85.28(12) yes
Mn2 . Mn1 N1 . 59.40(11) yes
Mn3 . Mn1 N1 . 117.54(11) yes
O2 . Mn1 N1 . 87.82(14) yes
O12 . Mn1 N1 . 90.18(15) yes
O36 . Mn1 N1 . 174.87(14) yes
Mn2 . Mn1 N5 . 97.64(11) yes
Mn3 . Mn1 N5 . 100.52(10) yes
O2 . Mn1 N5 . 91.81(13) yes
O12 . Mn1 N5 . 88.18(14) yes
O36 . Mn1 N5 . 94.47(14) yes
O49 . Mn1 N1 . 89.64(13) yes
O49 . Mn1 N5 . 179.38(13) yes
N1 . Mn1 N5 . 90.60(15) yes
Mn1 . Mn2 Mn3 . 60.47(2) yes
Mn1 . Mn2 O2 . 29.63(9) yes
Mn3 . Mn2 O2 . 33.06(9) yes
Mn1 . Mn2 O7 . 61.36(9) yes
Mn3 . Mn2 O7 . 120.32(10) yes
O2 . Mn2 O7 . 90.93(13) yes
Mn1 . Mn2 O17 . 101.81(9) yes
Mn3 . Mn2 O17 . 82.34(9) yes
O2 . Mn2 O17 . 101.14(12) yes
O7 . Mn2 O17 . 97.39(14) yes
Mn1 . Mn2 O26 . 143.02(13) yes
Mn3 . Mn2 O26 . 150.83(13) yes
O2 . Mn2 O26 . 156.55(16) yes
O7 . Mn2 O26 . 87.97(16) yes
O17 . Mn2 O26 . 102.24(15) yes
Mn1 . Mn2 N2 . 119.29(11) yes
Mn3 . Mn2 N2 . 62.28(11) yes
O2 . Mn2 N2 . 89.71(14) yes
O7 . Mn2 N2 . 173.38(15) yes
O17 . Mn2 N2 . 88.95(14) yes
O26 . Mn2 N2 . 88.82(17) yes
Mn2 . Mn3 Mn1 . 61.28(2) yes
Mn2 . Mn3 O2 . 32.24(8) yes
Mn1 . Mn3 O2 . 31.13(9) yes
Mn2 . Mn3 O4 . 62.50(10) yes
Mn1 . Mn3 O4 . 121.62(10) yes
O2 . Mn3 O4 . 90.49(13) yes
Mn2 . Mn3 O19 . 72.88(8) yes
Mn1 . Mn3 O19 . 88.03(9) yes
O2 . Mn3 O19 . 87.33(12) yes
O4 . Mn3 O19 . 89.87(14) yes
Mn2 . Mn3 O31 . 148.66(11) yes
Mn1 . Mn3 O31 . 146.76(11) yes
O2 . Mn3 O31 . 177.28(15) yes
O4 . Mn3 O31 . 91.59(15) yes
O19 . Mn3 O31 . 90.91(14) yes
Mn2 . Mn3 N3 . 116.55(11) yes
Mn1 . Mn3 N3 . 58.37(11) yes
O2 . Mn3 N3 . 89.44(14) yes
O4 . Mn3 N3 . 177.04(15) yes
O19 . Mn3 N3 . 87.17(13) yes
Mn2 . Mn3 N4 . 105.28(11) yes
Mn1 . Mn3 N4 . 87.19(11) yes
O2 . Mn3 N4 . 88.92(13) yes
O4 . Mn3 N4 . 93.19(16) yes
O19 . Mn3 N4 . 175.18(14) yes
O31 . Mn3 N3 . 88.40(15) yes
O31 . Mn3 N4 . 92.72(15) yes
N3 . Mn3 N4 . 89.77(15) yes
Mn3 . O2 Mn1 . 117.51(14) yes
Mn3 . O2 Mn2 . 114.70(14) yes
Mn1 . O2 Mn2 . 121.24(15) yes
Mn3 . O4 N2 . 119.8(3) yes
Mn2 . O7 N1 . 118.2(3) yes
Mn1 . O12 C1 . 124.7(3) yes
Mn2 . O17 C28 . 126.1(3) yes
Mn3 . O19 C28 . 126.9(3) yes
Mn2 . O26 C10 . 132.5(4) yes
Mn3 . O31 C19 . 124.8(3) yes
Mn1 . O36 N3 . 113.6(2) yes
Mn1 . O49 C35 . 125.7(3) yes
O7 . N1 Mn1 . 117.3(3) yes
O7 . N1 C7 . 113.7(4) yes
Mn1 . N1 C7 . 128.4(3) yes
O4 . N2 Mn2 . 114.6(3) yes
O4 . N2 C16 . 114.1(4) yes
Mn2 . N2 C16 . 131.0(4) yes
O36 . N3 Mn3 . 114.6(3) yes
O36 . N3 C25 . 116.5(4) yes
Mn3 . N3 C25 . 128.9(3) yes
Mn3 . N4 C101 . 130.5(7) yes
Mn3 . N4 C105 . 114.2(6) yes
C101 . N4 C105 . 115.1(9) yes
Mn3 . N4 C201 . 119.2(5) yes
Mn3 . N4 C205 . 125.0(8) yes
C201 . N4 C205 . 115.4(9) yes
Mn1 . N5 C110 . 117.9(8) yes
Mn1 . N5 C111 . 124.1(7) yes
C110 . N5 C111 . 118.0(10) yes
Mn1 . N5 C210 . 111.7(7) yes
Mn1 . N5 C211 . 135.2(8) yes
C210 . N5 C211 . 112.5(11) yes
O12 . C1 C2 . 117.8(4) yes
O12 . C1 C6 . 123.3(4) yes
C2 . C1 C6 . 118.9(4) yes
C1 . C2 C3 . 120.6(5) yes
C1 . C2 H21 . 119.3 no
C3 . C2 H21 . 120.1 no
C2 . C3 C4 . 121.3(5) yes
C2 . C3 H31 . 119.3 no
C4 . C3 H31 . 119.4 no
C3 . C4 C5 . 119.7(5) yes
C3 . C4 H41 . 120.2 no
C5 . C4 H41 . 120.1 no
C4 . C5 C6 . 121.7(5) yes
C4 . C5 H51 . 119.6 no
C6 . C5 H51 . 118.7 no
C1 . C6 C5 . 117.9(4) yes
C1 . C6 C7 . 122.7(4) yes
C5 . C6 C7 . 119.3(4) yes
C6 . C7 N1 . 120.0(4) yes
C6 . C7 C8 . 120.8(4) yes
N1 . C7 C8 . 119.2(4) yes
C7 . C8 C9 . 112.4(4) yes
C7 . C8 H82 . 107.6 no
C9 . C8 H82 . 107.9 no
C7 . C8 H81 . 109.6 no
C9 . C8 H81 . 110.7 no
H82 . C8 H81 . 108.5 no
C8 . C9 H91 . 108.7 no
C8 . C9 H92 . 110.3 no
H91 . C9 H92 . 110.0 no
C8 . C9 H93 . 109.2 no
H91 . C9 H93 . 109.4 no
H92 . C9 H93 . 109.3 no
O26 . C10 C11 . 116.0(6) yes
O26 . C10 C15 . 123.8(5) yes
C11 . C10 C15 . 120.2(5) yes
C10 . C11 C12 . 119.4(7) yes
C10 . C11 H111 . 120.2 no
C12 . C11 H111 . 120.4 no
C11 . C12 C13 . 122.2(6) yes
C11 . C12 H121 . 119.0 no
C13 . C12 H121 . 118.8 no
C12 . C13 C14 . 119.2(6) yes
C12 . C13 H131 . 119.7 no
C14 . C13 H131 . 121.1 no
C13 . C14 C15 . 121.9(7) yes
C13 . C14 H141 . 119.9 no
C15 . C14 H141 . 118.2 no
C14 . C15 C10 . 117.0(6) yes
C14 . C15 C16 . 120.2(6) yes
C10 . C15 C16 . 122.8(5) yes
C15 . C16 N2 . 120.8(5) yes
C15 . C16 C17 . 121.6(5) yes
N2 . C16 C17 . 117.6(5) yes
C16 . C17 C18 . 111.1(5) yes
C16 . C17 H171 . 110.2 no
C18 . C17 H171 . 109.0 no
C16 . C17 H172 . 108.6 no
C18 . C17 H172 . 108.9 no
H171 . C17 H172 . 109.0 no
C17 . C18 H182 . 110.0 no
C17 . C18 H181 . 108.7 no
H182 . C18 H181 . 109.1 no
C17 . C18 H183 . 109.4 no
H182 . C18 H183 . 110.2 no
H181 . C18 H183 . 109.4 no
O31 . C19 C20 . 117.3(5) yes
O31 . C19 C24 . 123.9(4) yes
C20 . C19 C24 . 118.7(5) yes
C19 . C20 C21 . 121.1(7) yes
C19 . C20 H201 . 119.2 no
C21 . C20 H201 . 119.8 no
C20 . C21 C22 . 120.6(6) yes
C20 . C21 H211 . 119.7 no
C22 . C21 H211 . 119.7 no
C21 . C22 C23 . 120.2(6) yes
C21 . C22 H221 . 120.3 no
C23 . C22 H221 . 119.6 no
C22 . C23 C24 . 120.9(7) yes
C22 . C23 H231 . 119.8 no
C24 . C23 H231 . 119.2 no
C23 . C24 C19 . 118.5(5) yes
C23 . C24 C25 . 119.8(5) yes
C19 . C24 C25 . 121.7(4) yes
C24 . C25 N3 . 119.7(4) yes
C24 . C25 C26 . 122.0(4) yes
N3 . C25 C26 . 118.3(4) yes
C25 . C26 C27 . 110.4(5) yes
C25 . C26 H262 . 109.9 no
C27 . C26 H262 . 109.5 no
C25 . C26 H261 . 109.3 no
C27 . C26 H261 . 109.9 no
H262 . C26 H261 . 107.7 no
C26 . C27 H271 . 110.9 no
C26 . C27 H273 . 109.6 no
H271 . C27 H273 . 109.3 no
C26 . C27 H272 . 109.0 no
H271 . C27 H272 . 109.4 no
H273 . C27 H272 . 108.6 no
O19 . C28 O17 . 124.9(4) yes
O19 . C28 C29 . 116.4(4) yes
O17 . C28 C29 . 118.7(4) yes
C28 . C29 C30 . 119.8(6) yes
C28 . C29 C34 . 119.7(6) yes
C30 . C29 C34 . 120.5(6) yes
C29 . C30 C31 . 119.3(7) yes
C29 . C30 H301 . 121.3 no
C31 . C30 H301 . 119.4 no
C30 . C31 C32 . 119.0(8) yes
C30 . C31 H311 . 119.7 no
C32 . C31 H311 . 121.3 no
C31 . C32 C33 . 122.2(7) yes
C31 . C32 H321 . 119.4 no
C33 . C32 H321 . 118.4 no
C32 . C33 C34 . 118.3(8) yes
C32 . C33 H331 . 121.9 no
C34 . C33 H331 . 119.9 no
C29 . C34 C33 . 120.4(7) yes
C29 . C34 H341 . 119.1 no
C33 . C34 H341 . 120.5 no
O49 . C35 C36 . 109.4(4) yes
O49 . C35 H351 . 109.2 no
C36 . C35 H351 . 109.6 no
O49 . C35 H352 . 110.1 no
C36 . C35 H352 . 108.3 no
H351 . C35 H352 . 110.1 no
C35 . C36 H361 . 109.2 no
C35 . C36 H362 . 108.6 no
H361 . C36 H362 . 110.6 no
C35 . C36 H363 . 109.5 no
H361 . C36 H363 . 110.2 no
H362 . C36 H363 . 108.7 no
N4 . C101 C102 . 126.3(12) yes
N4 . C101 H1011 . 116.8 no
C102 . C101 H1011 . 117.0 no
C101 . C102 C103 . 117.1(11) yes
C101 . C102 H1021 . 121.2 no
C103 . C102 H1021 . 121.7 no
C102 . C103 C104 . 117.5(10) yes
C102 . C103 C106 . 122.2(10) yes
C104 . C103 C106 . 120.3(10) yes
C103 . C104 C105 . 120.6(12) yes
C103 . C104 H1041 . 119.7 no
C105 . C104 H1041 . 119.7 no
N4 . C105 C104 . 122.9(12) yes
N4 . C105 H1051 . 118.8 no
C104 . C105 H1051 . 118.3 no
C103 . C106 C107 2_757 129.5(11) yes
C103 . C106 H1061 . 115.2 no
C107 2_757 C106 H1061 . 115.3 no
C106 2_757 C107 C108 . 123.9(10) yes
C106 2_757 C107 H1071 . 118.1 no
C108 . C107 H1071 . 118.0 no
C107 . C108 C109 . 122.5(12) yes
C107 . C108 C112 . 121.0(9) yes
C109 . C108 C112 . 116.5(10) yes
C108 . C109 C110 . 120.6(13) yes
C108 . C109 H1091 . 119.8 no
C110 . C109 H1091 . 119.6 no
C109 . C110 N5 . 121.1(14) yes
C109 . C110 H1101 . 120.0 no
N5 . C110 H1101 . 118.9 no
N5 . C111 C112 . 123.4(13) yes
N5 . C111 H1111 . 118.2 no
C112 . C111 H1111 . 118.3 no
C108 . C112 C111 . 119.6(11) yes
C108 . C112 H1121 . 120.0 no
C111 . C112 H1121 . 120.4 no
N4 . C201 C202 . 124.3(10) yes
N4 . C201 H2011 . 118.3 no
C202 . C201 H2011 . 117.4 no
C201 . C202 C203 . 117.3(11) yes
C201 . C202 H2021 . 121.7 no
C203 . C202 H2021 . 120.9 no
C202 . C203 C204 . 117.6(10) yes
C202 . C203 C206 . 118.2(9) yes
C204 . C203 C206 . 124.2(11) yes
C203 . C204 C205 . 119.2(11) yes
C203 . C204 H2041 . 121.0 no
C205 . C204 H2041 . 119.7 no
C204 . C205 N4 . 126.1(13) yes
C204 . C205 H2051 . 116.7 no
N4 . C205 H2051 . 117.3 no
C203 . C206 C207 2_757 123.0(10) yes
C203 . C206 H2061 . 118.5 no
C207 2_757 C206 H2061 . 118.6 no
C206 2_757 C207 C208 . 129.2(10) yes
C206 2_757 C207 H2071 . 115.0 no
C208 . C207 H2071 . 115.8 no
C207 . C208 C209 . 119.3(10) yes
C207 . C208 C212 . 123.9(11) yes
C209 . C208 C212 . 116.8(10) yes
C208 . C209 C210 . 119.9(13) yes
C208 . C209 H2091 . 120.7 no
C210 . C209 H2091 . 119.4 no
N5 . C210 C209 . 125.5(14) yes
N5 . C210 H2101 . 117.0 no
C209 . C210 H2101 . 117.5 no
N5 . C211 C212 . 126.1(14) yes
N5 . C211 H2111 . 117.0 no
C212 . C211 H2111 . 116.9 no
C211 . C212 C208 . 118.4(11) yes
C211 . C212 H2121 . 120.4 no
C208 . C212 H2121 . 121.1 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 Mn2 . 3.2641(9) yes
Mn1 Mn3 . 3.2383(9) yes
Mn1 O2 . 1.887(3) yes
Mn1 O12 . 1.872(3) yes
Mn1 O36 . 1.917(3) yes
Mn1 O49 . 2.323(3) yes
Mn1 N1 . 1.986(4) yes
Mn1 N5 . 2.307(4) yes
Mn2 Mn3 . 3.1649(9) yes
Mn2 O2 . 1.858(3) yes
Mn2 O7 . 1.910(3) yes
Mn2 O17 . 2.130(3) yes
Mn2 O26 . 1.855(3) yes
Mn2 N2 . 1.979(4) yes
Mn3 O2 . 1.900(3) yes
Mn3 O4 . 1.900(3) yes
Mn3 O19 . 2.317(3) yes
Mn3 O31 . 1.853(3) yes
Mn3 N3 . 1.983(4) yes
Mn3 N4 . 2.283(4) yes
O4 N2 . 1.376(5) yes
O7 N1 . 1.371(4) yes
O12 C1 . 1.326(5) yes
O17 C28 . 1.258(5) yes
O19 C28 . 1.268(5) yes
O26 C10 . 1.325(6) yes
O31 C19 . 1.323(6) yes
O36 N3 . 1.376(4) yes
O49 C35 . 1.439(6) yes
N1 C7 . 1.317(6) yes
N2 C16 . 1.311(6) yes
N3 C25 . 1.299(6) yes
N4 C101 . 1.213(13) yes
N4 C105 . 1.449(14) yes
N4 C201 . 1.454(12) yes
N4 C205 . 1.183(15) yes
N5 C110 . 1.249(16) yes
N5 C111 . 1.420(16) yes
N5 C210 . 1.413(16) yes
N5 C211 . 1.233(18) yes
C1 C2 . 1.403(6) yes
C1 C6 . 1.423(6) yes
C2 C3 . 1.378(7) yes
C2 H21 . 0.930 no
C3 C4 . 1.365(8) yes
C3 H31 . 0.924 no
C4 C5 . 1.375(7) yes
C4 H41 . 0.929 no
C5 C6 . 1.411(6) yes
C5 H51 . 0.925 no
C6 C7 . 1.461(6) yes
C7 C8 . 1.511(6) yes
C8 C9 . 1.533(8) yes
C8 H82 . 0.981 no
C8 H81 . 0.973 no
C9 H91 . 0.961 no
C9 H92 . 0.966 no
C9 H93 . 0.971 no
C10 C11 . 1.410(7) yes
C10 C15 . 1.404(8) yes
C11 C12 . 1.378(9) yes
C11 H111 . 0.928 no
C12 C13 . 1.344(10) yes
C12 H121 . 0.945 no
C13 C14 . 1.388(9) yes
C13 H131 . 0.935 no
C14 C15 . 1.416(7) yes
C14 H141 . 0.936 no
C15 C16 . 1.457(7) yes
C16 C17 . 1.508(7) yes
C17 C18 . 1.526(7) yes
C17 H171 . 0.958 no
C17 H172 . 0.963 no
C18 H182 . 0.962 no
C18 H181 . 0.955 no
C18 H183 . 0.962 no
C19 C20 . 1.409(7) yes
C19 C24 . 1.403(7) yes
C20 C21 . 1.368(9) yes
C20 H201 . 0.918 no
C21 C22 . 1.365(10) yes
C21 H211 . 0.926 no
C22 C23 . 1.378(9) yes
C22 H221 . 0.923 no
C23 C24 . 1.412(7) yes
C23 H231 . 0.913 no
C24 C25 . 1.473(7) yes
C25 C26 . 1.509(7) yes
C26 C27 . 1.536(8) yes
C26 H262 . 0.956 no
C26 H261 . 0.972 no
C27 H271 . 0.962 no
C27 H273 . 0.963 no
C27 H272 . 0.968 no
C28 C29 . 1.491(6) yes
C29 C30 . 1.400(9) yes
C29 C34 . 1.386(8) yes
C30 C31 . 1.392(9) yes
C30 H301 . 0.942 no
C31 C32 . 1.384(11) yes
C31 H311 . 0.929 no
C32 C33 . 1.388(11) yes
C32 H321 . 0.945 no
C33 C34 . 1.385(8) yes
C33 H331 . 0.941 no
C34 H341 . 0.933 no
C35 C36 . 1.474(7) yes
C35 H351 . 0.969 no
C35 H352 . 0.983 no
C36 H361 . 0.969 no
C36 H362 . 0.951 no
C36 H363 . 0.943 no
C101 C102 . 1.429(17) yes
C101 H1011 . 0.925 no
C102 C103 . 1.421(15) yes
C102 H1021 . 0.937 no
C103 C104 . 1.345(15) yes
C103 C106 . 1.485(14) yes
C104 C105 . 1.341(17) yes
C104 H1041 . 0.924 no
C105 H1051 . 0.921 no
C106 C107 2_757 1.300(14) yes
C106 H1061 . 0.930 no
C107 C108 . 1.454(13) yes
C107 H1071 . 0.928 no
C108 C109 . 1.390(16) yes
C108 C112 . 1.391(14) yes
C109 C110 . 1.45(2) yes
C109 H1091 . 0.927 no
C110 H1101 . 0.924 no
C111 C112 . 1.336(18) yes
C111 H1111 . 0.929 no
C112 H1121 . 0.931 no
C201 C202 . 1.333(15) yes
C201 H2011 . 0.921 no
C202 C203 . 1.397(15) yes
C202 H2021 . 0.926 no
C203 C204 . 1.375(15) yes
C203 C206 . 1.463(13) yes
C204 C205 . 1.416(19) yes
C204 H2041 . 0.926 no
C205 H2051 . 0.923 no
C206 C207 2_757 1.310(13) yes
C206 H2061 . 0.926 no
C207 C208 . 1.458(13) yes
C207 H2071 . 0.932 no
C208 C209 . 1.352(16) yes
C208 C212 . 1.363(15) yes
C209 C210 . 1.329(19) yes
C209 H2091 . 0.934 no
C210 H2101 . 0.928 no
C211 C212 . 1.45(2) yes
C211 H2111 . 0.929 no
C212 H2121 . 0.929 no
