##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2011-05-19
_journal_date_accepted     2011-05-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      7
_journal_page_first     m824
_journal_page_last     m825
_journal_paper_category     QM
_journal_coeditor_code     HG5039
_publ_contact_author_name     'Marilyn M. Olmstead'
_publ_contact_author_address
;
Department of Chemistry
University of California
One Shields Avenue
Davis, CA
USA
;
_publ_contact_author_email     'olmstead@chem.ucdavis.edu'
_publ_contact_author_fax     '530-752-8995'
_publ_contact_author_phone     '530-752-6668'
_publ_section_title
;\
Di-\m-oxido-bis[(1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>,<i>N</i>',\
<i>N</i>'',<i>N</i>''')dimanganese(III,IV)] bis(tetraphenylborate) chloride
acetonitrile disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Olmstead, Marilyn M.'
;
Department of Chemistry
University of California
One Shields Avenue
Davis, CA 95616
USA
;
    'Boyce, David W.'
;
Department of Chemistry
University of California
One Shields Avenue
Davis, CA 95616
USA
;
    'Bria, Lauren E.'
;
Department of Chemistry
University of California
One Shields Avenue
Davis, CA 95616
USA
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Di-\m-oxido-bis[(1,4,8,11-tetraazacyclotetradecane-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')dimanganese(III,IV)]
bis(tetraphenylborate) chloride acetonitrile disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety
                        'C20 H48 Mn2 N8 O2 3+, 2(C24 H20 B -), Cl -, 2(C2 H3 N)'
_chemical_formula_sum     'C72 H94 B2 Cl Mn2 N10 O2'
_chemical_formula_iupac     '[Mn2 O2 (C10 H24 N4)2] (C24 H20 B)2 Cl, 2C2 H3 N'
_chemical_formula_weight     1298.52
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     11.437(2)
_cell_length_b     11.713(2)
_cell_length_c     13.967(3)
_cell_angle_alpha     104.136(3)
_cell_angle_beta     97.697(3)
_cell_angle_gamma     107.627(3)
_cell_volume     1684.9(6)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     3568
_cell_measurement_theta_min     2.76
_cell_measurement_theta_max     24.6
_cell_measurement_temperature     90(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.280
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     689
_exptl_absorpt_coefficient_mu     0.468
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.952
_exptl_absorpt_correction_T_max     0.972
_exptl_special_details
;
Crystals were dichroic.
;
_diffrn_ambient_temperature     90(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEXII'
_diffrn_measurement_method     \w
_diffrn_detector_area_resol_mean     8.3
_diffrn_reflns_number     17931
_diffrn_reflns_av_R_equivalents     0.0637
_diffrn_reflns_av_sigmaI/netI     0.0730
_diffrn_reflns_theta_min     2.76
_diffrn_reflns_theta_max     25.25
_diffrn_reflns_theta_full     25.25
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     6092
_reflns_number_gt     4083
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0977
_refine_ls_R_factor_gt     0.0605
_refine_ls_wR_factor_gt     0.1483
_refine_ls_wR_factor_ref     0.1726
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_restrained_S_all     1.068
_refine_ls_number_reflns     6092
_refine_ls_number_parameters     433
_refine_ls_number_restraints     258
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.3759P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.007
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.544
_refine_diff_density_min     -0.806
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'B' 'B' 0.0013 0.0007
                         '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'
    'Mn' 'Mn' 0.3368 0.7283
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cl Cl1 0.5000 0.5000 0.5000 0.0774(7) Uani d S 1 2 . .
    Mn Mn1 0.11925(5) 0.50038(5) 0.50106(5) 0.0434(2) Uani d U 1 1 . .
    O O1 -0.0251(3) 0.4058(2) 0.5257(2) 0.0480(8) Uani d U 1 1 . .
    N N1 0.2187(3) 0.6175(4) 0.6555(4) 0.0738(14) Uani d U 1 1 . .
    H H1 0.1742 0.6709 0.6738 0.089 Uiso calc R 1 1 . .
    N N2 0.2773(3) 0.6205(3) 0.4709(3) 0.0509(10) Uani d U 1 1 . .
    H H2 0.3380 0.5826 0.4695 0.061 Uiso calc R 1 1 . .
    N N3 0.0891(3) 0.3830(3) 0.3463(2) 0.0357(7) Uani d U 1 1 . .
    H H3 0.0049 0.3316 0.3296 0.043 Uiso calc R 1 1 . .
    N N4 0.2090(3) 0.3743(3) 0.5289(3) 0.0579(11) Uani d U 1 1 . .
    H H4 0.2942 0.4107 0.5312 0.069 Uiso calc R 1 1 . .
    C C1 0.3437(4) 0.7009(5) 0.6530(4) 0.0686(15) Uani d U 1 1 . .
    H H1B 0.4048 0.6565 0.6528 0.082 Uiso calc R 1 1 . .
    H H1C 0.3751 0.7765 0.7130 0.082 Uiso calc R 1 1 . .
    C C2 0.3272(5) 0.7373(4) 0.5578(4) 0.0658(15) Uani d U 1 1 . .
    H H2A 0.2677 0.7837 0.5590 0.079 Uiso calc R 1 1 . .
    H H2B 0.4090 0.7923 0.5518 0.079 Uiso calc R 1 1 . .
    C C3 0.2571(4) 0.6510(4) 0.3745(3) 0.0479(11) Uani d U 1 1 . .
    H H3A 0.3327 0.7201 0.3744 0.058 Uiso calc R 1 1 . .
    H H3B 0.1850 0.6811 0.3705 0.058 Uiso calc R 1 1 . .
    C C4 0.2318(4) 0.5416(4) 0.2834(4) 0.0547(12) Uani d U 1 1 . .
    H H4A 0.2972 0.5034 0.2925 0.066 Uiso calc R 1 1 . .
    H H4B 0.2384 0.5720 0.2234 0.066 Uiso calc R 1 1 . .
    C C5 0.1037(4) 0.4420(4) 0.2635(3) 0.0538(12) Uani d U 1 1 . .
    H H5A 0.0381 0.4802 0.2554 0.065 Uiso calc R 1 1 . .
    H H5B 0.0903 0.3760 0.1991 0.065 Uiso calc R 1 1 . .
    C C6 0.1589(4) 0.2975(4) 0.3453(4) 0.0594(13) Uani d U 1 1 . .
    H H6A 0.2471 0.3397 0.3428 0.071 Uiso calc R 1 1 . .
    H H6B 0.1202 0.2226 0.2849 0.071 Uiso calc R 1 1 . .
    C C7 0.1555(4) 0.2593(4) 0.4390(4) 0.0676(15) Uani d U 1 1 . .
    H H7A 0.2054 0.2038 0.4417 0.081 Uiso calc R 1 1 . .
    H H7B 0.0676 0.2123 0.4393 0.081 Uiso calc R 1 1 . .
    C C8 0.1982(4) 0.3418(5) 0.6219(4) 0.0695(16) Uani d U 1 1 . .
    H H8A 0.2278 0.2704 0.6209 0.083 Uiso calc R 1 1 . .
    H H8B 0.1086 0.3145 0.6256 0.083 Uiso calc R 1 1 . .
    C C9 0.2735(5) 0.4502(5) 0.7142(4) 0.0677(15) Uani d U 1 1 . .
    H H9A 0.3608 0.4829 0.7057 0.081 Uiso calc R 1 1 . .
    H H9B 0.2770 0.4181 0.7735 0.081 Uiso calc R 1 1 . .
    C C10 0.2253(6) 0.5587(6) 0.7381(6) 0.098(2) Uani d U 1 1 . .
    H H10A 0.1403 0.5281 0.7515 0.117 Uiso calc R 1 1 . .
    H H10B 0.2812 0.6235 0.8006 0.117 Uiso calc R 1 1 . .
    B B1 0.2591(4) -0.1045(4) 0.1854(3) 0.0326(9) Uani d . 1 1 . .
    C C11 0.3193(5) 0.0254(4) 0.1481(3) 0.0315(16) Uani d PGU 0.542(4) 1 A 1
    C C12 0.3289(5) 0.1438(5) 0.2064(3) 0.0257(15) Uani d PGU 0.542(4) 1 A 1
    H H12 0.3015 0.1535 0.2682 0.031 Uiso calc PR 0.542(4) 1 A 1
    C C13 0.3786(5) 0.2481(4) 0.1743(4) 0.0308(17) Uani d PGU 0.542(4) 1 A 1
    H H13 0.3852 0.3291 0.2141 0.037 Uiso calc PR 0.542(4) 1 A 1
    C C14 0.4187(5) 0.2339(4) 0.0838(4) 0.0334(15) Uani d PGU 0.542(4) 1 A 1
    H H14 0.4527 0.3051 0.0618 0.040 Uiso calc PR 0.542(4) 1 A 1
    C C15 0.4090(4) 0.1154(4) 0.0255(3) 0.0401(16) Uani d PGU 0.542(4) 1 A 1
    H H15 0.4364 0.1057 -0.0363 0.048 Uiso calc PR 0.542(4) 1 A 1
    C C16 0.3593(5) 0.0112(3) 0.0577(3) 0.0356(15) Uani d PGU 0.542(4) 1 A 1
    H H16 0.3527 -0.0698 0.0178 0.043 Uiso calc PR 0.542(4) 1 A 1
    C C11B 0.3432(5) 0.0282(5) 0.1656(4) 0.0263(17) Uani d PGU 0.458(4) 1 A 2
    C C12B 0.2979(5) 0.1267(7) 0.1898(5) 0.0306(19) Uani d PGU 0.458(4) 1 A 2
    H H12B 0.2276 0.1178 0.2203 0.037 Uiso calc PR 0.458(4) 1 A 2
    C C13B 0.3555(6) 0.2381(5) 0.1693(5) 0.0330(19) Uani d PGU 0.458(4) 1 A 2
    H H13B 0.3245 0.3054 0.1858 0.040 Uiso calc PR 0.458(4) 1 A 2
    C C14B 0.4583(5) 0.2511(4) 0.1246(4) 0.0325(18) Uani d PGU 0.458(4) 1 A 2
    H H14B 0.4977 0.3273 0.1106 0.039 Uiso calc PR 0.458(4) 1 A 2
    C C15B 0.5037(5) 0.1527(5) 0.1004(4) 0.0371(17) Uani d PGU 0.458(4) 1 A 2
    H H15B 0.5740 0.1615 0.0698 0.045 Uiso calc PR 0.458(4) 1 A 2
    C C16B 0.4461(5) 0.0412(4) 0.1209(4) 0.0309(16) Uani d PGU 0.458(4) 1 A 2
    H H16B 0.4771 -0.0261 0.1043 0.037 Uiso calc PR 0.458(4) 1 A 2
    C C17 0.3410(3) -0.1988(3) 0.1658(3) 0.0321(8) Uani d . 1 1 A .
    C C18 0.4455(4) -0.1898(4) 0.2359(3) 0.0385(9) Uani d . 1 1 . .
    H H18 0.4718 -0.1249 0.2987 0.046 Uiso calc R 1 1 A .
    C C19 0.5126(4) -0.2704(4) 0.2186(3) 0.0434(10) Uani d . 1 1 A .
    H H19 0.5823 -0.2602 0.2694 0.052 Uiso calc R 1 1 . .
    C C20 0.4795(4) -0.3655(4) 0.1283(3) 0.0413(9) Uani d . 1 1 . .
    H H20 0.5247 -0.4216 0.1163 0.050 Uiso calc R 1 1 A .
    C C21 0.3785(4) -0.3764(3) 0.0563(3) 0.0387(9) Uani d . 1 1 A .
    H H21 0.3543 -0.4401 -0.0071 0.046 Uiso calc R 1 1 . .
    C C22 0.3121(3) -0.2956(3) 0.0752(3) 0.0350(9) Uani d . 1 1 . .
    H H22 0.2427 -0.3065 0.0238 0.042 Uiso calc R 1 1 A .
    C C23 0.1172(3) -0.1789(3) 0.1131(3) 0.0338(8) Uani d . 1 1 A .
    C C24 0.0576(4) -0.1332(4) 0.0454(3) 0.0405(9) Uani d . 1 1 . .
    H H24 0.1015 -0.0532 0.0393 0.049 Uiso calc R 1 1 A .
    C C25 -0.0642(4) -0.2001(4) -0.0140(3) 0.0444(10) Uani d . 1 1 A .
    H H25 -0.1010 -0.1655 -0.0595 0.053 Uiso calc R 1 1 . .
    C C26 -0.1310(4) -0.3161(4) -0.0067(3) 0.0428(10) Uani d . 1 1 . .
    H H26 -0.2145 -0.3611 -0.0458 0.051 Uiso calc R 1 1 A .
    C C27 -0.0750(4) -0.3662(4) 0.0581(3) 0.0403(9) Uani d . 1 1 A .
    H H27 -0.1190 -0.4469 0.0626 0.048 Uiso calc R 1 1 . .
    C C28 0.0459(3) -0.2981(3) 0.1165(3) 0.0357(9) Uani d . 1 1 . .
    H H28 0.0822 -0.3340 0.1611 0.043 Uiso calc R 1 1 A .
    C C29 0.2486(3) -0.0639(3) 0.3049(3) 0.0291(8) Uani d . 1 1 A .
    C C30 0.1384(3) -0.0995(3) 0.3392(3) 0.0341(8) Uani d . 1 1 . .
    H H30 0.0621 -0.1500 0.2908 0.041 Uiso calc R 1 1 A .
    C C31 0.1344(4) -0.0647(3) 0.4414(3) 0.0393(9) Uani d . 1 1 A .
    H H31 0.0564 -0.0909 0.4608 0.047 Uiso calc R 1 1 . .
    C C32 0.2429(4) 0.0075(3) 0.5140(3) 0.0380(9) Uani d . 1 1 . .
    H H32 0.2413 0.0289 0.5838 0.046 Uiso calc R 1 1 A .
    C C33 0.3534(4) 0.0479(3) 0.4835(3) 0.0373(9) Uani d . 1 1 A .
    H H33 0.4290 0.0997 0.5323 0.045 Uiso calc R 1 1 . .
    C C34 0.3548(3) 0.0130(3) 0.3813(3) 0.0353(9) Uani d . 1 1 . .
    H H34 0.4325 0.0432 0.3624 0.042 Uiso calc R 1 1 A .
    N N5 0.1329(9) 0.8609(9) 0.7468(7) 0.053(2) Uiso d P 0.50 1 B 1
    C C35 0.1548(8) 0.9672(8) 0.7751(6) 0.0402(18) Uiso d P 0.50 1 B 1
    C C36 0.1803(8) 1.0976(8) 0.8123(7) 0.050(2) Uiso d P 0.50 1 B 1
    H H36A 0.1058 1.1123 0.8322 0.076 Uiso calc PR 0.50 1 B 1
    H H36B 0.2014 1.1365 0.7593 0.076 Uiso calc PR 0.50 1 B 1
    H H36C 0.2514 1.1346 0.8713 0.076 Uiso calc PR 0.50 1 B 1
    N N5B 0.1679(8) 0.8389(8) 0.7379(6) 0.047(2) Uiso d P 0.50 1 C 2
    C C35B 0.2034(8) 0.9323(8) 0.7992(6) 0.0432(19) Uiso d P 0.50 1 C 2
    C C36B 0.2519(9) 1.0513(9) 0.8797(7) 0.059(2) Uiso d P 0.50 1 C 2
    H H36D 0.2796 1.0372 0.9440 0.088 Uiso calc PR 0.50 1 C 2
    H H36E 0.1856 1.0877 0.8854 0.088 Uiso calc PR 0.50 1 C 2
    H H36F 0.3234 1.1091 0.8641 0.088 Uiso calc PR 0.50 1 C 2
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cl1 0.0257(8) 0.0762(12) 0.1513(19) 0.0152(8) 0.0083(9) 0.0805(13)
    Mn1 0.0283(3) 0.0300(3) 0.0637(4) -0.0002(2) -0.0153(3) 0.0263(3)
    O1 0.0452(16) 0.0273(13) 0.0557(17) -0.0017(12) -0.0218(13) 0.0209(13)
    N1 0.034(2) 0.083(3) 0.134(4) 0.026(2) 0.020(2) 0.079(3)
    N2 0.0361(18) 0.0423(19) 0.070(2) 0.0029(15) -0.0116(17) 0.0352(18)
    N3 0.0269(16) 0.0314(16) 0.0460(19) 0.0098(13) 0.0047(14) 0.0092(14)
    N4 0.0307(18) 0.045(2) 0.097(3) 0.0030(15) -0.0096(18) 0.045(2)
    C1 0.032(2) 0.086(4) 0.081(3) 0.002(2) -0.006(2) 0.047(3)
    C2 0.052(3) 0.049(3) 0.065(3) -0.020(2) -0.023(2) 0.030(2)
    C3 0.043(2) 0.041(2) 0.065(3) 0.0157(19) 0.001(2) 0.029(2)
    C4 0.051(3) 0.047(2) 0.078(3) 0.020(2) 0.034(2) 0.026(2)
    C5 0.061(3) 0.054(3) 0.040(2) 0.010(2) 0.019(2) 0.013(2)
    C6 0.041(2) 0.039(2) 0.094(4) 0.019(2) 0.011(2) 0.009(2)
    C7 0.044(3) 0.032(2) 0.120(4) 0.011(2) -0.013(3) 0.030(3)
    C8 0.037(2) 0.070(3) 0.115(4) 0.012(2) -0.001(3) 0.070(3)
    C9 0.068(3) 0.092(4) 0.089(4) 0.053(3) 0.035(3) 0.068(3)
    C10 0.099(4) 0.115(4) 0.154(5) 0.072(4) 0.082(4) 0.100(4)
    B1 0.033(2) 0.026(2) 0.032(2) 0.0078(18) 0.0034(18) 0.0023(18)
    C11 0.020(3) 0.033(3) 0.030(3) 0.006(2) -0.005(2) 0.001(2)
    C12 0.014(3) 0.028(3) 0.027(3) 0.005(2) -0.007(2) 0.006(2)
    C13 0.021(3) 0.030(3) 0.036(3) 0.007(2) -0.005(3) 0.007(3)
    C14 0.025(3) 0.039(3) 0.038(3) 0.010(2) 0.000(3) 0.022(2)
    C15 0.035(3) 0.046(3) 0.042(3) 0.018(3) 0.007(3) 0.015(3)
    C16 0.034(3) 0.037(3) 0.034(3) 0.013(2) 0.006(2) 0.010(2)
    C11B 0.028(3) 0.028(3) 0.021(3) 0.012(2) -0.006(3) 0.009(2)
    C12B 0.023(3) 0.030(3) 0.027(3) 0.006(3) -0.011(3) 0.002(3)
    C13B 0.024(3) 0.032(3) 0.034(3) 0.010(3) -0.010(3) 0.005(3)
    C14B 0.033(3) 0.033(3) 0.024(3) 0.005(3) -0.006(3) 0.009(3)
    C15B 0.037(3) 0.039(3) 0.032(3) 0.010(3) 0.007(3) 0.010(3)
    C16B 0.033(3) 0.032(3) 0.027(3) 0.014(3) 0.003(3) 0.006(3)
    C17 0.0302(19) 0.0253(18) 0.035(2) 0.0055(15) 0.0050(16) 0.0053(15)
    C18 0.034(2) 0.036(2) 0.038(2) 0.0101(17) 0.0039(17) 0.0038(17)
    C19 0.038(2) 0.044(2) 0.047(2) 0.0149(19) 0.0024(18) 0.014(2)
    C20 0.043(2) 0.035(2) 0.049(2) 0.0177(18) 0.0129(19) 0.0111(19)
    C21 0.042(2) 0.0259(19) 0.043(2) 0.0102(17) 0.0102(18) 0.0023(17)
    C22 0.032(2) 0.0282(19) 0.037(2) 0.0063(16) 0.0026(16) 0.0037(16)
    C23 0.038(2) 0.0288(19) 0.0294(19) 0.0145(17) 0.0036(16) -0.0010(15)
    C24 0.045(2) 0.032(2) 0.038(2) 0.0120(18) -0.0007(18) 0.0047(17)
    C25 0.045(2) 0.042(2) 0.039(2) 0.018(2) -0.0056(18) 0.0048(18)
    C26 0.036(2) 0.039(2) 0.038(2) 0.0102(18) -0.0070(18) -0.0029(18)
    C27 0.037(2) 0.032(2) 0.042(2) 0.0108(17) -0.0014(18) -0.0001(17)
    C28 0.032(2) 0.032(2) 0.035(2) 0.0112(16) -0.0029(16) 0.0024(16)
    C29 0.0282(19) 0.0228(17) 0.034(2) 0.0090(15) 0.0036(15) 0.0065(15)
    C30 0.031(2) 0.0270(18) 0.040(2) 0.0086(16) 0.0029(16) 0.0073(16)
    C31 0.042(2) 0.033(2) 0.051(2) 0.0133(18) 0.0187(19) 0.0204(18)
    C32 0.056(3) 0.035(2) 0.031(2) 0.0222(19) 0.0103(18) 0.0146(17)
    C33 0.037(2) 0.036(2) 0.033(2) 0.0134(17) -0.0016(17) 0.0041(17)
    C34 0.032(2) 0.035(2) 0.033(2) 0.0094(16) 0.0041(16) 0.0040(16)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 . 1.817(3) y
    Mn1 O1 2_566 1.821(3) y
    Mn1 N1 . 2.187(5) y
    Mn1 N2 . 2.092(3) y
    Mn1 N3 . 2.178(3) y
    Mn1 N4 . 2.116(3) y
    Mn1 Mn1 2_566 2.7211(13) ?
    N1 C1 . 1.478(6) ?
    N1 C10 . 1.485(7) ?
    N1 H1 . 0.9300 ?
    N2 C3 . 1.482(5) ?
    N2 C2 . 1.484(6) ?
    N2 H2 . 0.9300 ?
    N3 C6 . 1.456(5) ?
    N3 C5 . 1.488(5) ?
    N3 H3 . 0.9300 ?
    N4 C8 . 1.450(6) ?
    N4 C7 . 1.495(6) ?
    N4 H4 . 0.9300 ?
    C1 C2 . 1.497(6) ?
    C1 H1B . 0.9900 ?
    C1 H1C . 0.9900 ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 C4 . 1.492(6) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C4 C5 . 1.511(6) ?
    C4 H4A . 0.9900 ?
    C4 H4B . 0.9900 ?
    C5 H5A . 0.9900 ?
    C5 H5B . 0.9900 ?
    C6 C7 . 1.484(7) ?
    C6 H6A . 0.9900 ?
    C6 H6B . 0.9900 ?
    C7 H7A . 0.9900 ?
    C7 H7B . 0.9900 ?
    C8 C9 . 1.503(7) ?
    C8 H8A . 0.9900 ?
    C8 H8B . 0.9900 ?
    C9 C10 . 1.516(7) ?
    C9 H9A . 0.9900 ?
    C9 H9B . 0.9900 ?
    C10 H10A . 0.9900 ?
    C10 H10B . 0.9900 ?
    B1 C23 . 1.639(5) ?
    B1 C17 . 1.649(5) ?
    B1 C29 . 1.651(5) ?
    B1 C11B . 1.672(6) ?
    B1 C11 . 1.705(6) ?
    C11 C12 . 1.3900 ?
    C11 C16 . 1.3900 ?
    C12 C13 . 1.3900 ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.3900 ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.3900 ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.3900 ?
    C15 H15 . 0.9500 ?
    C16 H16 . 0.9500 ?
    C11B C12B . 1.3900 ?
    C11B C16B . 1.3900 ?
    C12B C13B . 1.3900 ?
    C12B H12B . 0.9500 ?
    C13B C14B . 1.3900 ?
    C13B H13B . 0.9500 ?
    C14B C15B . 1.3900 ?
    C14B H14B . 0.9500 ?
    C15B C16B . 1.3900 ?
    C15B H15B . 0.9500 ?
    C16B H16B . 0.9500 ?
    C17 C18 . 1.399(5) ?
    C17 C22 . 1.399(5) ?
    C18 C19 . 1.385(5) ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.380(6) ?
    C19 H19 . 0.9500 ?
    C20 C21 . 1.379(5) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.382(5) ?
    C21 H21 . 0.9500 ?
    C22 H22 . 0.9500 ?
    C23 C24 . 1.393(5) ?
    C23 C28 . 1.404(5) ?
    C24 C25 . 1.398(5) ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.379(6) ?
    C25 H25 . 0.9500 ?
    C26 C27 . 1.379(5) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.387(5) ?
    C27 H27 . 0.9500 ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.391(5) ?
    C29 C34 . 1.395(5) ?
    C30 C31 . 1.396(5) ?
    C30 H30 . 0.9500 ?
    C31 C32 . 1.375(5) ?
    C31 H31 . 0.9500 ?
    C32 C33 . 1.372(6) ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.389(5) ?
    C33 H33 . 0.9500 ?
    C34 H34 . 0.9500 ?
    N5 C35 . 1.146(11) ?
    C35 C36 . 1.411(11) ?
    C36 H36A . 0.9800 ?
    C36 H36B . 0.9800 ?
    C36 H36C . 0.9800 ?
    N5B C35B . 1.129(11) ?
    C35B C36B . 1.454(12) ?
    C36B H36D . 0.9800 ?
    C36B H36E . 0.9800 ?
    C36B H36F . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Mn1 O1 . 2_566 83.18(11) ?
    O1 Mn1 N1 . . 100.05(14) ?
    O1 Mn1 N2 . . 174.88(13) ?
    O1 Mn1 N3 . . 95.63(12) ?
    O1 Mn1 N4 . . 90.76(13) ?
    O1 Mn1 N1 2_566 . 97.81(13) ?
    O1 Mn1 N2 2_566 . 91.73(13) ?
    O1 Mn1 N3 2_566 . 97.79(12) ?
    O1 Mn1 N4 2_566 . 173.47(12) ?
    N1 Mn1 N2 . . 80.14(14) ?
    N1 Mn1 N3 . . 159.04(14) ?
    N1 Mn1 N4 . . 85.59(15) ?
    N2 Mn1 N3 . . 85.49(13) ?
    N2 Mn1 N4 . . 94.35(14) ?
    N3 Mn1 N4 . . 80.34(14) ?
    Mn1 O1 Mn1 . 2_566 96.82(11) ?
    C1 N1 C10 . . 112.3(4) ?
    C1 N1 Mn1 . . 108.9(3) ?
    C10 N1 Mn1 . . 119.8(4) ?
    C1 N1 H1 . . 104.8 ?
    C10 N1 H1 . . 104.8 ?
    Mn1 N1 H1 . . 104.8 ?
    C3 N2 C2 . . 110.2(3) ?
    C3 N2 Mn1 . . 116.2(2) ?
    C2 N2 Mn1 . . 107.2(3) ?
    C3 N2 H2 . . 107.7 ?
    C2 N2 H2 . . 107.7 ?
    Mn1 N2 H2 . . 107.7 ?
    C6 N3 C5 . . 112.2(3) ?
    C6 N3 Mn1 . . 109.4(3) ?
    C5 N3 Mn1 . . 119.7(2) ?
    C6 N3 H3 . . 104.7 ?
    C5 N3 H3 . . 104.7 ?
    Mn1 N3 H3 . . 104.7 ?
    C8 N4 C7 . . 110.7(4) ?
    C8 N4 Mn1 . . 115.8(3) ?
    C7 N4 Mn1 . . 106.5(2) ?
    C8 N4 H4 . . 107.8 ?
    C7 N4 H4 . . 107.8 ?
    Mn1 N4 H4 . . 107.8 ?
    N1 C1 C2 . . 106.8(4) ?
    N1 C1 H1B . . 110.4 ?
    C2 C1 H1B . . 110.4 ?
    N1 C1 H1C . . 110.4 ?
    C2 C1 H1C . . 110.4 ?
    H1B C1 H1C . . 108.6 ?
    N2 C2 C1 . . 107.9(4) ?
    N2 C2 H2A . . 110.1 ?
    C1 C2 H2A . . 110.1 ?
    N2 C2 H2B . . 110.1 ?
    C1 C2 H2B . . 110.1 ?
    H2A C2 H2B . . 108.4 ?
    N2 C3 C4 . . 113.0(3) ?
    N2 C3 H3A . . 109.0 ?
    C4 C3 H3A . . 109.0 ?
    N2 C3 H3B . . 109.0 ?
    C4 C3 H3B . . 109.0 ?
    H3A C3 H3B . . 107.8 ?
    C3 C4 C5 . . 113.3(4) ?
    C3 C4 H4A . . 108.9 ?
    C5 C4 H4A . . 108.9 ?
    C3 C4 H4B . . 108.9 ?
    C5 C4 H4B . . 108.9 ?
    H4A C4 H4B . . 107.7 ?
    N3 C5 C4 . . 112.7(4) ?
    N3 C5 H5A . . 109.1 ?
    C4 C5 H5A . . 109.1 ?
    N3 C5 H5B . . 109.1 ?
    C4 C5 H5B . . 109.1 ?
    H5A C5 H5B . . 107.8 ?
    N3 C6 C7 . . 108.2(4) ?
    N3 C6 H6A . . 110.1 ?
    C7 C6 H6A . . 110.1 ?
    N3 C6 H6B . . 110.1 ?
    C7 C6 H6B . . 110.1 ?
    H6A C6 H6B . . 108.4 ?
    C6 C7 N4 . . 109.0(3) ?
    C6 C7 H7A . . 109.9 ?
    N4 C7 H7A . . 109.9 ?
    C6 C7 H7B . . 109.9 ?
    N4 C7 H7B . . 109.9 ?
    H7A C7 H7B . . 108.3 ?
    N4 C8 C9 . . 112.1(4) ?
    N4 C8 H8A . . 109.2 ?
    C9 C8 H8A . . 109.2 ?
    N4 C8 H8B . . 109.2 ?
    C9 C8 H8B . . 109.2 ?
    H8A C8 H8B . . 107.9 ?
    C8 C9 C10 . . 116.1(5) ?
    C8 C9 H9A . . 108.3 ?
    C10 C9 H9A . . 108.3 ?
    C8 C9 H9B . . 108.3 ?
    C10 C9 H9B . . 108.3 ?
    H9A C9 H9B . . 107.4 ?
    N1 C10 C9 . . 113.5(5) ?
    N1 C10 H10A . . 108.9 ?
    C9 C10 H10A . . 108.9 ?
    N1 C10 H10B . . 108.9 ?
    C9 C10 H10B . . 108.9 ?
    H10A C10 H10B . . 107.7 ?
    C23 B1 C17 . . 108.1(3) ?
    C23 B1 C29 . . 109.1(3) ?
    C17 B1 C29 . . 111.6(3) ?
    C23 B1 C11B . . 116.5(4) ?
    C17 B1 C11B . . 106.0(4) ?
    C29 B1 C11B . . 105.6(3) ?
    C23 B1 C11 . . 105.4(3) ?
    C17 B1 C11 . . 111.8(3) ?
    C29 B1 C11 . . 110.7(3) ?
    C12 C11 C16 . . 120.0 ?
    C12 C11 B1 . . 121.2(3) ?
    C16 C11 B1 . . 118.8(3) ?
    C13 C12 C11 . . 120.0 ?
    C13 C12 H12 . . 120.0 ?
    C11 C12 H12 . . 120.0 ?
    C12 C13 C14 . . 120.0 ?
    C12 C13 H13 . . 120.0 ?
    C14 C13 H13 . . 120.0 ?
    C15 C14 C13 . . 120.0 ?
    C15 C14 H14 . . 120.0 ?
    C13 C14 H14 . . 120.0 ?
    C14 C15 C16 . . 120.0 ?
    C14 C15 H15 . . 120.0 ?
    C16 C15 H15 . . 120.0 ?
    C15 C16 C11 . . 120.0 ?
    C15 C16 H16 . . 120.0 ?
    C11 C16 H16 . . 120.0 ?
    C12B C11B C16B . . 120.0 ?
    C12B C11B B1 . . 115.4(4) ?
    C16B C11B B1 . . 124.5(4) ?
    C13B C12B C11B . . 120.0 ?
    C13B C12B H12B . . 120.0 ?
    C11B C12B H12B . . 120.0 ?
    C12B C13B C14B . . 120.0 ?
    C12B C13B H13B . . 120.0 ?
    C14B C13B H13B . . 120.0 ?
    C15B C14B C13B . . 120.0 ?
    C15B C14B H14B . . 120.0 ?
    C13B C14B H14B . . 120.0 ?
    C14B C15B C16B . . 120.0 ?
    C14B C15B H15B . . 120.0 ?
    C16B C15B H15B . . 120.0 ?
    C15B C16B C11B . . 120.0 ?
    C15B C16B H16B . . 120.0 ?
    C11B C16B H16B . . 120.0 ?
    C18 C17 C22 . . 113.6(3) ?
    C18 C17 B1 . . 124.2(3) ?
    C22 C17 B1 . . 122.2(3) ?
    C19 C18 C17 . . 123.4(4) ?
    C19 C18 H18 . . 118.3 ?
    C17 C18 H18 . . 118.3 ?
    C20 C19 C18 . . 120.8(4) ?
    C20 C19 H19 . . 119.6 ?
    C18 C19 H19 . . 119.6 ?
    C21 C20 C19 . . 117.7(4) ?
    C21 C20 H20 . . 121.1 ?
    C19 C20 H20 . . 121.1 ?
    C20 C21 C22 . . 120.7(4) ?
    C20 C21 H21 . . 119.7 ?
    C22 C21 H21 . . 119.7 ?
    C21 C22 C17 . . 123.8(3) ?
    C21 C22 H22 . . 118.1 ?
    C17 C22 H22 . . 118.1 ?
    C24 C23 C28 . . 114.8(3) ?
    C24 C23 B1 . . 125.1(3) ?
    C28 C23 B1 . . 120.2(3) ?
    C23 C24 C25 . . 122.8(4) ?
    C23 C24 H24 . . 118.6 ?
    C25 C24 H24 . . 118.6 ?
    C26 C25 C24 . . 120.1(4) ?
    C26 C25 H25 . . 119.9 ?
    C24 C25 H25 . . 119.9 ?
    C25 C26 C27 . . 119.2(4) ?
    C25 C26 H26 . . 120.4 ?
    C27 C26 H26 . . 120.4 ?
    C26 C27 C28 . . 119.8(4) ?
    C26 C27 H27 . . 120.1 ?
    C28 C27 H27 . . 120.1 ?
    C27 C28 C23 . . 123.4(4) ?
    C27 C28 H28 . . 118.3 ?
    C23 C28 H28 . . 118.3 ?
    C30 C29 C34 . . 114.1(3) ?
    C30 C29 B1 . . 125.2(3) ?
    C34 C29 B1 . . 120.7(3) ?
    C29 C30 C31 . . 123.2(3) ?
    C29 C30 H30 . . 118.4 ?
    C31 C30 H30 . . 118.4 ?
    C32 C31 C30 . . 120.2(4) ?
    C32 C31 H31 . . 119.9 ?
    C30 C31 H31 . . 119.9 ?
    C33 C32 C31 . . 118.7(4) ?
    C33 C32 H32 . . 120.7 ?
    C31 C32 H32 . . 120.7 ?
    C32 C33 C34 . . 120.0(4) ?
    C32 C33 H33 . . 120.0 ?
    C34 C33 H33 . . 120.0 ?
    C33 C34 C29 . . 123.7(4) ?
    C33 C34 H34 . . 118.1 ?
    C29 C34 H34 . . 118.1 ?
    N5 C35 C36 . . 178.4(10) ?
    N5B C35B C36B . . 178.2(11) ?
    C35B C36B H36D . . 109.5 ?
    C35B C36B H36E . . 109.5 ?
    H36D C36B H36E . . 109.5 ?
    C35B C36B H36F . . 109.5 ?
    H36D C36B H36F . . 109.5 ?
    H36E C36B H36F . . 109.5 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1 H1 N5 . 0.93 2.42 3.313(11) 160
    N1 H1 N5B . 0.93 1.98 2.832(10) 151
    N2 H2 Cl1 . 0.93 2.37 3.289(4) 169
    N3 H3 N5 2_566 0.93 2.22 3.034(9) 146
    N3 H3 N5B 2_566 0.93 2.23 3.120(9) 160
    N4 H4 Cl1 . 0.93 2.42 3.330(4) 168