#------------------------------------------------------------------------------
#$Date: 2022-01-07 01:33:46 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243926.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2243926
loop_
_publ_author_name
'Frey, Steven T.'
'Ballot, Jasper G.'
'Hands, Allison'
'Cirka, Haley A.'
'Rinaolo, Katheryn C.'
'Phalkun, Nich N.'
'Kaur, Manpreet'
'Jasinski, Jerry P.'
_publ_section_title
;
 Geometrical variations of two manganese(II) complexes with closely
 related quinoline-based tripodal ligands
;
_journal_coeditor_code           ZL5024
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              982
_journal_page_last               988
_journal_paper_doi               10.1107/S2056989021009786
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Mn2 (C2 H3 O2)2 (C23 H23 N3 O1)2] (C24 H20 B), 1.45C1 H2 Cl2'
_chemical_formula_moiety
'C50 H52 Mn2 N6 O6 2+, 2(C24 H20 B -), 1.45(C1 H2 Cl2)'
_chemical_formula_sum            'C99.45 H94.9 B2 Cl2.9 Mn2 N6 O6'
_chemical_formula_weight         1704.59
_chemical_name_systematic
'Di-μ-acetato-κ⁴O:O'-bis{[2-methoxy-N,N-bis(quinolin-2-ylmethyl)ethanamine-κ⁴N,N',N'',O]manganese(II)} bis(tetraphenylborate) dichloromethane 1.45-solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                96.842(4)
_cell_angle_beta                 105.959(3)
_cell_angle_gamma                111.907(4)
_cell_formula_units_Z            1
_cell_length_a                   11.6553(5)
_cell_length_b                   13.6846(7)
_cell_length_c                   16.1109(6)
_cell_measurement_reflns_used    6992
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.9280
_cell_measurement_theta_min      3.0980
_cell_volume                     2220.3(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Gemini Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27481
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.813
_diffrn_reflns_theta_min         2.562
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       prism
_exptl_crystal_F_000             891
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         14664
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0535
_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)+(0.0585P)²+0.9487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                10475
_reflns_number_total             14664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl5024sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2243926--2243927.cif.'
_cod_original_cell_volume        2220.29(18)
_cod_original_formula_sum        'C99.45 H94.90 B2 Cl2.90 Mn2 N6 O6'
_cod_database_code               2243926
_cod_database_fobs_code          2243926
_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   0.875
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C50 0.2765(8) 0.1499(8) 0.2170(7) 0.087(2) Uani d 0.401(3) A 1
H H50A 0.310430 0.093680 0.222114 0.104 Uiso calc 0.401(3) A 1
H H50B 0.314159 0.193635 0.178427 0.104 Uiso calc 0.401(3) A 1
Cl Cl1 0.1035(4) 0.0871(4) 0.1687(4) 0.0912(13) Uani d 0.401(3) A 1
Cl Cl2 0.3236(2) 0.2312(2) 0.31916(15) 0.0994(10) Uani d 0.401(3) A 1
C C50B 0.1821(13) 0.0765(17) 0.2361(13) 0.110(3) Uani d 0.234(4) B 2
H H50C 0.161913 0.089629 0.291088 0.132 Uiso calc 0.234(4) B 2
H H50D 0.149835 -0.003348 0.217034 0.132 Uiso calc 0.234(4) B 2
Cl Cl1B 0.0714(8) 0.1029(7) 0.1592(7) 0.106(3) Uani d 0.234(4) B 2
Cl Cl2B 0.3482(8) 0.1217(5) 0.2742(4) 0.121(2) Uani d 0.234(4) B 2
C C50C 0.120(3) 0.044(4) 0.210(2) 0.098(4) Uani d 0.091(4) C 3
H H50E 0.111892 -0.031315 0.202229 0.117 Uiso calc 0.091(4) C 3
H H50F 0.067467 0.052816 0.246824 0.117 Uiso calc 0.091(4) C 3
Cl Cl1C 0.0580(17) 0.0658(14) 0.1071(15) 0.121(4) Uani d 0.091(4) C 3
Cl Cl2C 0.2853(19) 0.1342(16) 0.2661(13) 0.113(3) Uani d 0.091(4) C 3
Mn Mn1 0.09233(2) 0.45986(2) 0.62585(2) 0.02693(7) Uani d 1 . .
O O1 0.29639(12) 0.48106(12) 0.71832(8) 0.0371(3) Uani d 1 . .
O O2 0.18228(14) 0.48215(12) 0.53151(8) 0.0394(3) Uani d 1 . .
O O3 0.09615(13) 0.54513(13) 0.42244(10) 0.0483(4) Uani d 1 . .
N N1 0.15837(14) 0.62702(11) 0.72088(9) 0.0278(3) Uani d 1 . .
N N2 0.05875(14) 0.41899(12) 0.75235(9) 0.0292(3) Uani d 1 . .
N N3 -0.01211(15) 0.26857(12) 0.59563(10) 0.0328(3) Uani d 1 . .
C C1 0.22911(16) 0.72862(14) 0.71239(11) 0.0288(3) Uani d 1 . .
C C2 0.2634(2) 0.73924(17) 0.63578(13) 0.0437(5) Uani d 1 . .
H H2 0.235771 0.676298 0.589900 0.052 Uiso calc 1 . .
C C3 0.3360(3) 0.8393(2) 0.62682(17) 0.0581(6) Uani d 1 . .
H H3 0.359397 0.845201 0.574992 0.070 Uiso calc 1 . .
C C4 0.3766(3) 0.93357(19) 0.69306(18) 0.0594(6) Uani d 1 . .
H H4 0.427293 1.002669 0.685928 0.071 Uiso calc 1 . .
C C5 0.3439(2) 0.92634(17) 0.76695(16) 0.0498(5) Uani d 1 . .
H H5 0.371590 0.990495 0.811584 0.060 Uiso calc 1 . .
C C6 0.26878(19) 0.82404(15) 0.77838(12) 0.0353(4) Uani d 1 . .
C C7 0.2307(2) 0.81229(17) 0.85354(13) 0.0437(5) Uani d 1 . .
H H7 0.253913 0.874609 0.898758 0.052 Uiso calc 1 . .
C C8 0.1608(2) 0.71178(17) 0.86105(12) 0.0410(4) Uani d 1 . .
H H8 0.134139 0.703068 0.911408 0.049 Uiso calc 1 . .
C C9 0.12753(17) 0.61981(14) 0.79355(11) 0.0292(3) Uani d 1 . .
C C10 0.04934(19) 0.50950(15) 0.80483(12) 0.0360(4) Uani d 1 . .
H H10A 0.080307 0.509994 0.868655 0.043 Uiso calc 1 . .
H H10B -0.044479 0.496451 0.787555 0.043 Uiso calc 1 . .
C C11 -0.06460(18) 0.32018(15) 0.72553(12) 0.0348(4) Uani d 1 . .
H H11A -0.140053 0.339350 0.706239 0.042 Uiso calc 1 . .
H H11B -0.069498 0.288954 0.777493 0.042 Uiso calc 1 . .
C C12 -0.07526(18) 0.23631(15) 0.65099(13) 0.0356(4) Uani d 1 . .
C C13 -0.1571(2) 0.12665(18) 0.64192(18) 0.0543(6) Uani d 1 . .
H H13 -0.196943 0.106657 0.685119 0.065 Uiso calc 1 . .
C C14 -0.1784(3) 0.0501(2) 0.5708(2) 0.0642(7) Uani d 1 . .
H H14 -0.234905 -0.023909 0.563105 0.077 Uiso calc 1 . .
C C15 -0.1173(2) 0.08009(18) 0.50898(16) 0.0498(5) Uani d 1 . .
C C16 -0.1365(3) 0.0053(2) 0.43211(19) 0.0667(8) Uani d 1 . .
H H16 -0.194530 -0.069156 0.420691 0.080 Uiso calc 1 . .
C C17 -0.0738(3) 0.0384(2) 0.37522(18) 0.0708(8) Uani d 1 . .
H H17 -0.089249 -0.012700 0.323412 0.085 Uiso calc 1 . .
C C18 0.0142(3) 0.1473(2) 0.39118(16) 0.0658(7) Uani d 1 . .
H H18 0.058621 0.169348 0.350618 0.079 Uiso calc 1 . .
C C19 0.0365(2) 0.2227(2) 0.46546(14) 0.0505(5) Uani d 1 . .
H H19 0.097415 0.296177 0.476515 0.061 Uiso calc 1 . .
C C20 -0.03004(19) 0.19127(16) 0.52453(13) 0.0383(4) Uani d 1 . .
C C21 0.16945(19) 0.39647(18) 0.80239(13) 0.0405(4) Uani d 1 . .
H H21A 0.157389 0.323842 0.772881 0.049 Uiso calc 1 . .
H H21B 0.168339 0.395084 0.863466 0.049 Uiso calc 1 . .
C C22 0.30084(19) 0.48029(19) 0.80770(12) 0.0425(5) Uani d 1 . .
H H22A 0.317164 0.552820 0.840554 0.051 Uiso calc 1 . .
H H22B 0.372491 0.461419 0.839134 0.051 Uiso calc 1 . .
C C23 0.41726(19) 0.5603(2) 0.71646(16) 0.0505(5) Uani d 1 . .
H H23A 0.412101 0.558094 0.654474 0.076 Uiso calc 1 . .
H H23B 0.490552 0.544134 0.747434 0.076 Uiso calc 1 . .
H H23C 0.431810 0.632837 0.746210 0.076 Uiso calc 1 . .
C C24 0.17232(17) 0.50770(15) 0.45824(11) 0.0306(3) Uani d 1 . .
C C25 0.2625(3) 0.4928(3) 0.41239(19) 0.0715(8) Uani d 1 . .
H H25A 0.322654 0.468549 0.450229 0.107 Uiso calc 1 . .
H H25B 0.313689 0.562083 0.401453 0.107 Uiso calc 1 . .
H H25C 0.210272 0.438180 0.355498 0.107 Uiso calc 1 . .
C C26 0.45814(17) 0.73445(16) 0.27058(12) 0.0356(4) Uani d 1 . .
C C27 0.5447(2) 0.6969(2) 0.32062(14) 0.0482(5) Uani d 1 . .
H H27 0.576336 0.654627 0.290197 0.058 Uiso calc 1 . .
C C28 0.5860(2) 0.7196(2) 0.41342(17) 0.0672(8) Uani d 1 . .
H H28 0.644722 0.692757 0.444992 0.081 Uiso calc 1 . .
C C29 0.5418(3) 0.7806(3) 0.45937(16) 0.0768(10) Uani d 1 . .
H H29 0.569183 0.795759 0.522546 0.092 Uiso calc 1 . .
C C30 0.4580(3) 0.8191(2) 0.41299(16) 0.0661(8) Uani d 1 . .
H H30 0.427801 0.861977 0.444187 0.079 Uiso calc 1 . .
C C31 0.4166(2) 0.79596(18) 0.32057(14) 0.0469(5) Uani d 1 . .
H H31 0.357572 0.823171 0.290088 0.056 Uiso calc 1 . .
C C32 0.35697(15) 0.56817(14) 0.13074(11) 0.0288(3) Uani d 1 . .
C C33 0.37922(16) 0.51452(15) 0.06121(11) 0.0314(3) Uani d 1 . .
H H33 0.425126 0.556420 0.028015 0.038 Uiso calc 1 . .
C C34 0.33679(17) 0.40263(16) 0.03904(12) 0.0357(4) Uani d 1 . .
H H34 0.355677 0.369708 -0.007685 0.043 Uiso calc 1 . .
C C35 0.26734(18) 0.33891(16) 0.08447(13) 0.0386(4) Uani d 1 . .
H H35 0.238500 0.262297 0.069493 0.046 Uiso calc 1 . .
C C36 0.24016(18) 0.38826(16) 0.15238(13) 0.0375(4) Uani d 1 . .
H H36 0.190876 0.345394 0.183505 0.045 Uiso calc 1 . .
C C37 0.28496(17) 0.49968(15) 0.17444(12) 0.0328(4) Uani d 1 . .
H H37 0.266206 0.531838 0.221614 0.039 Uiso calc 1 . .
C C38 0.52340(17) 0.76522(15) 0.12307(12) 0.0326(4) Uani d 1 . .
C C39 0.4939(2) 0.7860(2) 0.03918(15) 0.0483(5) Uani d 1 . .
H H39 0.403932 0.760101 0.003011 0.058 Uiso calc 1 . .
C C40 0.5905(3) 0.8432(2) 0.00576(18) 0.0591(6) Uani d 1 . .
H H40 0.565407 0.857366 -0.051189 0.071 Uiso calc 1 . .
C C41 0.7210(3) 0.87880(19) 0.05451(18) 0.0572(7) Uani d 1 . .
H H41 0.787152 0.918291 0.032243 0.069 Uiso calc 1 . .
C C42 0.7548(2) 0.85645(18) 0.13635(16) 0.0508(6) Uani d 1 . .
H H42 0.844994 0.878487 0.170137 0.061 Uiso calc 1 . .
C C43 0.65782(18) 0.80176(16) 0.17015(14) 0.0394(4) Uani d 1 . .
H H43 0.684101 0.788790 0.227481 0.047 Uiso calc 1 . .
C C44 0.27982(17) 0.72875(15) 0.11957(11) 0.0320(4) Uani d 1 . .
C C45 0.14906(17) 0.65120(15) 0.07830(11) 0.0310(3) Uani d 1 . .
H H45 0.130892 0.576484 0.071996 0.037 Uiso calc 1 . .
C C46 0.04444(18) 0.67864(17) 0.04607(12) 0.0362(4) Uani d 1 . .
H H46 -0.042807 0.623166 0.018670 0.043 Uiso calc 1 . .
C C47 0.0672(2) 0.78577(19) 0.05386(14) 0.0459(5) Uani d 1 . .
H H47 -0.003866 0.805218 0.033215 0.055 Uiso calc 1 . .
C C48 0.1950(2) 0.8647(2) 0.09213(18) 0.0561(6) Uani d 1 . .
H H48 0.212405 0.939090 0.096583 0.067 Uiso calc 1 . .
C C49 0.2982(2) 0.83617(18) 0.12416(16) 0.0478(5) Uani d 1 . .
H H49 0.385157 0.892280 0.150376 0.057 Uiso calc 1 . .
B B1 0.40542(18) 0.69972(16) 0.16043(13) 0.0297(4) Uani d 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H50A C50 H50B . . 108.1 ?
Cl1 C50 H50A . . 109.6 ?
Cl1 C50 H50B . . 109.6 ?
Cl2 C50 H50A . . 109.6 ?
Cl2 C50 H50B . . 109.6 ?
Cl2 C50 Cl1 . . 110.3(6) ?
H50C C50B H50D . . 105.2 ?
Cl1B C50B H50C . . 103.3 ?
Cl1B C50B H50D . . 103.3 ?
Cl2B C50B H50C . . 103.3 ?
Cl2B C50B H50D . . 103.3 ?
Cl2B C50B Cl1B . . 135.4(13) ?
H50E C50C H50F . . 107.9 ?
Cl1C C50C H50E . . 109.2 ?
Cl1C C50C H50F . . 109.2 ?
Cl1C C50C Cl2C . . 112.2(17) ?
Cl2C C50C H50E . . 109.2 ?
Cl2C C50C H50F . . 109.2 ?
O1 Mn1 N3 . . 96.57(5) ?
O2 Mn1 O1 . . 84.05(5) ?
O2 Mn1 O3 . 2_566 110.97(6) ?
O2 Mn1 N1 . . 109.12(6) ?
O2 Mn1 N3 . . 101.83(6) ?
O3 Mn1 N1 2_566 . 87.99(6) ?
O3 Mn1 N2 2_566 . 90.53(6) ?
O3 Mn1 N3 2_566 . 87.05(6) ?
N1 Mn1 O1 . . 80.52(5) ?
N2 Mn1 N3 . . 73.25(5) y
N2 Mn1 N1 . . 75.56(5) y
N1 Mn1 N3 . . 148.35(5) y
N2 Mn1 O1 . . 75.32(5) y
O2 Mn1 N2 . . 157.89(6) y
O3 Mn1 O1 2_566 . 163.58(6) y
C22 O1 Mn1 . . 112.30(11) ?
C22 O1 C23 . . 111.21(16) ?
C23 O1 Mn1 . . 121.88(12) ?
C24 O2 Mn1 . . 142.36(13) ?
C24 O3 Mn1 . 2_566 151.82(14) ?
C1 N1 Mn1 . . 128.22(11) ?
C9 N1 Mn1 . . 113.65(11) ?
C9 N1 C1 . . 118.04(14) ?
C10 N2 Mn1 . . 109.92(11) ?
C10 N2 C21 . . 111.94(15) ?
C11 N2 Mn1 . . 107.45(10) ?
C11 N2 C10 . . 110.41(14) ?
C11 N2 C21 . . 109.22(15) ?
C21 N2 Mn1 . . 107.76(11) ?
C12 N3 Mn1 . . 111.67(12) ?
C12 N3 C20 . . 118.07(17) ?
C20 N3 Mn1 . . 129.60(13) ?
N1 C1 C2 . . 119.51(16) ?
N1 C1 C6 . . 122.12(16) ?
C2 C1 C6 . . 118.37(17) ?
C1 C2 H2 . . 119.8 ?
C3 C2 C1 . . 120.5(2) ?
C3 C2 H2 . . 119.8 ?
C2 C3 H3 . . 119.6 ?
C2 C3 C4 . . 120.9(2) ?
C4 C3 H3 . . 119.6 ?
C3 C4 H4 . . 119.9 ?
C5 C4 C3 . . 120.1(2) ?
C5 C4 H4 . . 119.9 ?
C4 C5 H5 . . 119.8 ?
C4 C5 C6 . . 120.5(2) ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 119.66(18) ?
C7 C6 C1 . . 117.70(17) ?
C7 C6 C5 . . 122.64(18) ?
C6 C7 H7 . . 120.2 ?
C8 C7 C6 . . 119.61(17) ?
C8 C7 H7 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
C7 C8 C9 . . 119.59(18) ?
C9 C8 H8 . . 120.2 ?
N1 C9 C8 . . 122.90(17) ?
N1 C9 C10 . . 119.42(15) ?
C8 C9 C10 . . 117.64(16) ?
N2 C10 C9 . . 114.35(14) ?
N2 C10 H10A . . 108.7 ?
N2 C10 H10B . . 108.7 ?
C9 C10 H10A . . 108.7 ?
C9 C10 H10B . . 108.7 ?
H10A C10 H10B . . 107.6 ?
N2 C11 H11A . . 109.2 ?
N2 C11 H11B . . 109.2 ?
N2 C11 C12 . . 112.10(15) ?
H11A C11 H11B . . 107.9 ?
C12 C11 H11A . . 109.2 ?
C12 C11 H11B . . 109.2 ?
N3 C12 C11 . . 119.00(16) ?
N3 C12 C13 . . 123.29(18) ?
C13 C12 C11 . . 117.66(18) ?
C12 C13 H13 . . 120.4 ?
C14 C13 C12 . . 119.1(2) ?
C14 C13 H13 . . 120.4 ?
C13 C14 H14 . . 120.1 ?
C13 C14 C15 . . 119.9(2) ?
C15 C14 H14 . . 120.1 ?
C14 C15 C16 . . 123.2(2) ?
C14 C15 C20 . . 118.2(2) ?
C16 C15 C20 . . 118.5(2) ?
C15 C16 H16 . . 119.6 ?
C17 C16 C15 . . 120.8(3) ?
C17 C16 H16 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C16 C17 C18 . . 120.9(2) ?
C18 C17 H17 . . 119.6 ?
C17 C18 H18 . . 119.9 ?
C19 C18 C17 . . 120.3(3) ?
C19 C18 H18 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C18 C19 C20 . . 120.2(2) ?
C20 C19 H19 . . 119.9 ?
N3 C20 C15 . . 121.25(19) ?
N3 C20 C19 . . 119.40(19) ?
C19 C20 C15 . . 119.34(19) ?
N2 C21 H21A . . 109.2 ?
N2 C21 H21B . . 109.2 ?
N2 C21 C22 . . 112.12(16) ?
H21A C21 H21B . . 107.9 ?
C22 C21 H21A . . 109.2 ?
C22 C21 H21B . . 109.2 ?
O1 C22 C21 . . 107.05(15) ?
O1 C22 H22A . . 110.3 ?
O1 C22 H22B . . 110.3 ?
C21 C22 H22A . . 110.3 ?
C21 C22 H22B . . 110.3 ?
H22A C22 H22B . . 108.6 ?
O1 C23 H23A . . 109.5 ?
O1 C23 H23B . . 109.5 ?
O1 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O2 C24 C25 . . 116.91(18) ?
O3 C24 O2 . . 125.16(17) ?
O3 C24 C25 . . 117.92(19) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25B . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C27 C26 B1 . . 120.56(18) ?
C31 C26 C27 . . 115.02(19) ?
C31 C26 B1 . . 124.32(18) ?
C26 C27 H27 . . 118.8 ?
C28 C27 C26 . . 122.4(3) ?
C28 C27 H27 . . 118.8 ?
C27 C28 H28 . . 119.9 ?
C29 C28 C27 . . 120.2(3) ?
C29 C28 H28 . . 119.9 ?
C28 C29 H29 . . 120.4 ?
C30 C29 C28 . . 119.2(2) ?
C30 C29 H29 . . 120.4 ?
C29 C30 H30 . . 119.7 ?
C29 C30 C31 . . 120.5(3) ?
C31 C30 H30 . . 119.7 ?
C26 C31 H31 . . 118.6 ?
C30 C31 C26 . . 122.8(3) ?
C30 C31 H31 . . 118.6 ?
C33 C32 C37 . . 114.90(16) ?
C33 C32 B1 . . 124.78(16) ?
C37 C32 B1 . . 120.30(15) ?
C32 C33 H33 . . 118.7 ?
C34 C33 C32 . . 122.53(17) ?
C34 C33 H33 . . 118.7 ?
C33 C34 H34 . . 119.8 ?
C35 C34 C33 . . 120.37(17) ?
C35 C34 H34 . . 119.8 ?
C34 C35 H35 . . 120.5 ?
C34 C35 C36 . . 119.09(18) ?
C36 C35 H35 . . 120.5 ?
C35 C36 H36 . . 120.1 ?
C37 C36 C35 . . 119.71(18) ?
C37 C36 H36 . . 120.1 ?
C32 C37 H37 . . 118.3 ?
C36 C37 C32 . . 123.36(17) ?
C36 C37 H37 . . 118.3 ?
C39 C38 C43 . . 114.79(18) ?
C39 C38 B1 . . 121.06(17) ?
C43 C38 B1 . . 124.13(17) ?
C38 C39 H39 . . 118.5 ?
C38 C39 C40 . . 123.0(2) ?
C40 C39 H39 . . 118.5 ?
C39 C40 H40 . . 119.8 ?
C41 C40 C39 . . 120.3(2) ?
C41 C40 H40 . . 119.8 ?
C40 C41 H41 . . 120.6 ?
C40 C41 C42 . . 118.7(2) ?
C42 C41 H41 . . 120.6 ?
C41 C42 H42 . . 119.7 ?
C41 C42 C43 . . 120.5(2) ?
C43 C42 H42 . . 119.7 ?
C38 C43 H43 . . 118.7 ?
C42 C43 C38 . . 122.6(2) ?
C42 C43 H43 . . 118.7 ?
C45 C44 B1 . . 124.36(16) ?
C49 C44 C45 . . 114.81(17) ?
C49 C44 B1 . . 120.83(16) ?
C44 C45 H45 . . 118.5 ?
C46 C45 C44 . . 122.94(18) ?
C46 C45 H45 . . 118.5 ?
C45 C46 H46 . . 120.0 ?
C47 C46 C45 . . 120.04(18) ?
C47 C46 H46 . . 120.0 ?
C46 C47 H47 . . 120.5 ?
C46 C47 C48 . . 118.94(19) ?
C48 C47 H47 . . 120.5 ?
C47 C48 H48 . . 119.8 ?
C47 C48 C49 . . 120.4(2) ?
C49 C48 H48 . . 119.8 ?
C44 C49 H49 . . 118.6 ?
C48 C49 C44 . . 122.9(2) ?
C48 C49 H49 . . 118.6 ?
C32 B1 C26 . . 106.64(15) ?
C32 B1 C38 . . 111.30(14) ?
C32 B1 C44 . . 109.25(14) ?
C38 B1 C26 . . 110.86(14) ?
C44 B1 C26 . . 110.05(14) ?
C44 B1 C38 . . 108.71(15) ?
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
C50 H50A . 0.9900 ?
C50 H50B . 0.9900 ?
C50 Cl1 . 1.759(9) ?
C50 Cl2 . 1.690(9) ?
C50B H50C . 0.9900 ?
C50B H50D . 0.9900 ?
C50B Cl1B . 1.705(12) ?
C50B Cl2B . 1.694(12) ?
C50C H50E . 0.9900 ?
C50C H50F . 0.9900 ?
C50C Cl1C . 1.727(16) ?
C50C Cl2C . 1.744(16) ?
Mn1 O1 . 2.3225(12) y
Mn1 O2 . 2.0617(13) y
Mn1 O3 2_566 2.0908(14) y
Mn1 N1 . 2.3179(14) y
Mn1 N2 . 2.2730(14) y
Mn1 N3 . 2.3588(16) y
O1 C22 . 1.428(2) ?
O1 C23 . 1.433(2) ?
O2 C24 . 1.258(2) ?
O3 C24 . 1.229(2) ?
N1 C1 . 1.372(2) ?
N1 C9 . 1.320(2) ?
N2 C10 . 1.471(2) ?
N2 C11 . 1.466(2) ?
N2 C21 . 1.481(2) ?
N3 C12 . 1.321(2) ?
N3 C20 . 1.375(2) ?
C1 C2 . 1.405(3) ?
C1 C6 . 1.413(2) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.365(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.402(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.350(4) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.413(3) ?
C6 C7 . 1.407(3) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.352(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.413(2) ?
C9 C10 . 1.507(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.503(3) ?
C12 C13 . 1.409(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.355(3) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.391(4) ?
C15 C16 . 1.416(3) ?
C15 C20 . 1.423(3) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.342(4) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.401(4) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.377(3) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.395(3) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.504(3) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 C25 . 1.498(3) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 C27 . 1.403(3) ?
C26 C31 . 1.396(3) ?
C26 B1 . 1.653(3) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.395(3) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.376(5) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.366(5) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.389(3) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.403(2) ?
C32 C37 . 1.405(2) ?
C32 B1 . 1.636(3) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.387(3) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.379(3) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.389(3) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.378(3) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.391(3) ?
C38 C43 . 1.397(3) ?
C38 B1 . 1.649(3) ?
C39 H39 . 0.9500 ?
C39 C40 . 1.395(3) ?
C40 H40 . 0.9500 ?
C40 C41 . 1.366(4) ?
C41 H41 . 0.9500 ?
C41 C42 . 1.374(4) ?
C42 H42 . 0.9500 ?
C42 C43 . 1.392(3) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.400(2) ?
C44 C49 . 1.394(3) ?
C44 B1 . 1.643(3) ?
C45 H45 . 0.9500 ?
C45 C46 . 1.392(3) ?
C46 H46 . 0.9500 ?
C46 C47 . 1.372(3) ?
C47 H47 . 0.9500 ?
C47 C48 . 1.378(3) ?
C48 H48 . 0.9500 ?
C48 C49 . 1.386(3) ?
C49 H49 . 0.9500 ?
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
_geom_hbond_publ_flag
C2 H2 O2 . 0.95 2.49 3.366(3) 154.1 yes
C19 H19 O2 . 0.95 2.31 3.199(3) 155.2 yes
C23 H23A O2 . 0.98 2.31 3.1767(2) 119 yes
C29 H29 Cl2 2_666 0.95 2.65 3.5305(2) 155 yes
C8 H8 Cg11 2_665 0.95 2.68 3.5556(2) 153 yes
C11 H11B Cg11 1_655 0.99 2.81 3.7195(2) 152 yes
C23 H23B Cg9 . 0.98 2.78 3.7034(2) 157 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Mn1 O1 C22 C21 . . . . 38.51(19) ?
Mn1 O2 C24 O3 . . . . 10.6(3) ?
Mn1 O2 C24 C25 . . . . -170.5(2) ?
Mn1 O3 C24 O2 2_566 . . . -52.6(4) ?
Mn1 O3 C24 C25 2_566 . . . 128.6(3) ?
Mn1 N1 C1 C2 . . . . 3.7(2) ?
Mn1 N1 C1 C6 . . . . -176.51(12) ?
Mn1 N1 C9 C8 . . . . 178.81(14) ?
Mn1 N1 C9 C10 . . . . -3.4(2) ?
Mn1 N2 C10 C9 . . . . -29.63(18) ?
Mn1 N2 C11 C12 . . . . 43.31(17) ?
Mn1 N2 C21 C22 . . . . 46.04(18) ?
Mn1 N3 C12 C11 . . . . -4.3(2) ?
Mn1 N3 C12 C13 . . . . 173.17(18) ?
Mn1 N3 C20 C15 . . . . -167.79(15) ?
Mn1 N3 C20 C19 . . . . 10.9(3) ?
N1 C1 C2 C3 . . . . -178.6(2) ?
N1 C1 C6 C5 . . . . 178.65(18) ?
N1 C1 C6 C7 . . . . -1.4(3) ?
N1 C9 C10 N2 . . . . 23.0(2) ?
N2 C11 C12 N3 . . . . -26.8(2) ?
N2 C11 C12 C13 . . . . 155.63(19) ?
N2 C21 C22 O1 . . . . -57.5(2) ?
N3 C12 C13 C14 . . . . -3.4(4) ?
C1 N1 C9 C8 . . . . 1.9(3) ?
C1 N1 C9 C10 . . . . 179.71(16) ?
C1 C2 C3 C4 . . . . -0.8(4) ?
C1 C6 C7 C8 . . . . 1.3(3) ?
C2 C1 C6 C5 . . . . -1.6(3) ?
C2 C1 C6 C7 . . . . 178.30(19) ?
C2 C3 C4 C5 . . . . -0.1(4) ?
C3 C4 C5 C6 . . . . 0.1(4) ?
C4 C5 C6 C1 . . . . 0.8(3) ?
C4 C5 C6 C7 . . . . -179.1(2) ?
C5 C6 C7 C8 . . . . -178.8(2) ?
C6 C1 C2 C3 . . . . 1.6(3) ?
C6 C7 C8 C9 . . . . 0.4(3) ?
C7 C8 C9 N1 . . . . -2.1(3) ?
C7 C8 C9 C10 . . . . -179.91(19) ?
C8 C9 C10 N2 . . . . -159.09(17) ?
C9 N1 C1 C2 . . . . -179.88(17) ?
C9 N1 C1 C6 . . . . -0.1(2) ?
C10 N2 C11 C12 . . . . 163.18(16) ?
C10 N2 C21 C22 . . . . -74.9(2) ?
C11 N2 C10 C9 . . . . -148.00(16) ?
C11 N2 C21 C22 . . . . 162.47(16) ?
C11 C12 C13 C14 . . . . 174.1(2) ?
C12 N3 C20 C15 . . . . 2.0(3) ?
C12 N3 C20 C19 . . . . -179.26(19) ?
C12 C13 C14 C15 . . . . 1.4(4) ?
C13 C14 C15 C16 . . . . -178.7(3) ?
C13 C14 C15 C20 . . . . 2.0(4) ?
C14 C15 C16 C17 . . . . -179.2(3) ?
C14 C15 C20 N3 . . . . -3.8(3) ?
C14 C15 C20 C19 . . . . 177.5(2) ?
C15 C16 C17 C18 . . . . 1.2(5) ?
C16 C15 C20 N3 . . . . 176.9(2) ?
C16 C15 C20 C19 . . . . -1.9(3) ?
C16 C17 C18 C19 . . . . -0.7(5) ?
C17 C18 C19 C20 . . . . -1.1(4) ?
C18 C19 C20 N3 . . . . -176.4(2) ?
C18 C19 C20 C15 . . . . 2.3(3) ?
C20 N3 C12 C11 . . . . -175.83(16) ?
C20 N3 C12 C13 . . . . 1.6(3) ?
C20 C15 C16 C17 . . . . 0.1(4) ?
C21 N2 C10 C9 . . . . 90.09(19) ?
C21 N2 C11 C12 . . . . -73.32(19) ?
C23 O1 C22 C21 . . . . 178.99(18) ?
C26 C27 C28 C29 . . . . 0.0(4) ?
C27 C26 C31 C30 . . . . 0.3(3) ?
C27 C26 B1 C32 . . . . 47.7(2) ?
C27 C26 B1 C38 . . . . -73.6(2) ?
C27 C26 B1 C44 . . . . 166.12(17) ?
C27 C28 C29 C30 . . . . -0.4(4) ?
C28 C29 C30 C31 . . . . 0.7(4) ?
C29 C30 C31 C26 . . . . -0.7(4) ?
C31 C26 C27 C28 . . . . 0.0(3) ?
C31 C26 B1 C32 . . . . -128.48(19) ?
C31 C26 B1 C38 . . . . 110.2(2) ?
C31 C26 B1 C44 . . . . -10.1(2) ?
C32 C33 C34 C35 . . . . 1.4(3) ?
C33 C32 C37 C36 . . . . 0.8(2) ?
C33 C32 B1 C26 . . . . -139.84(16) ?
C33 C32 B1 C38 . . . . -18.8(2) ?
C33 C32 B1 C44 . . . . 101.24(18) ?
C33 C34 C35 C36 . . . . 0.2(3) ?
C34 C35 C36 C37 . . . . -1.3(3) ?
C35 C36 C37 C32 . . . . 0.8(3) ?
C37 C32 C33 C34 . . . . -1.8(2) ?
C37 C32 B1 C26 . . . . 41.6(2) ?
C37 C32 B1 C38 . . . . 162.65(15) ?
C37 C32 B1 C44 . . . . -77.29(19) ?
C38 C39 C40 C41 . . . . 2.1(4) ?
C39 C38 C43 C42 . . . . 1.1(3) ?
C39 C38 B1 C26 . . . . -153.23(18) ?
C39 C38 B1 C32 . . . . 88.2(2) ?
C39 C38 B1 C44 . . . . -32.1(2) ?
C39 C40 C41 C42 . . . . 0.5(4) ?
C40 C41 C42 C43 . . . . -2.2(3) ?
C41 C42 C43 C38 . . . . 1.4(3) ?
C43 C38 C39 C40 . . . . -2.8(3) ?
C43 C38 B1 C26 . . . . 28.2(2) ?
C43 C38 B1 C32 . . . . -90.3(2) ?
C43 C38 B1 C44 . . . . 149.32(17) ?
C44 C45 C46 C47 . . . . 0.2(3) ?
C45 C44 C49 C48 . . . . 1.3(3) ?
C45 C44 B1 C26 . . . . -107.56(19) ?
C45 C44 B1 C32 . . . . 9.2(2) ?
C45 C44 B1 C38 . . . . 130.85(17) ?
C45 C46 C47 C48 . . . . 1.4(3) ?
C46 C47 C48 C49 . . . . -1.6(4) ?
C47 C48 C49 C44 . . . . 0.2(4) ?
C49 C44 C45 C46 . . . . -1.5(3) ?
C49 C44 B1 C26 . . . . 72.5(2) ?
C49 C44 B1 C32 . . . . -170.74(18) ?
C49 C44 B1 C38 . . . . -49.1(2) ?
B1 C26 C27 C28 . . . . -176.5(2) ?
B1 C26 C31 C30 . . . . 176.7(2) ?
B1 C32 C33 C34 . . . . 179.55(16) ?
B1 C32 C37 C36 . . . . 179.43(16) ?
B1 C38 C39 C40 . . . . 178.5(2) ?
B1 C38 C43 C42 . . . . 179.73(18) ?
B1 C44 C45 C46 . . . . 178.56(16) ?
B1 C44 C49 C48 . . . . -178.8(2) ?
