#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309691.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_4309691
loop_
_publ_author_name
'Rohith P. John'
'Kyungjae Lee'
'Beom Jin Kim'
'Byoung Jin Suh'
'Hackjune Rhee'
'Myoung Soo Lah'
_publ_section_title
;
Modulation of the Ring Size and Nuclearity of Metallamacrocycles via the
Steric Effect of Ligands: Preparation and Characterization of 18-Membered
Hexanuclear, 24-Membered Octanuclear, and 30-Membered Decanuclear Manganese
Metalladiazamacrocycles with α- and β-Branched N-Acylsalicylhydrazides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7109
_journal_page_last               7121
_journal_paper_doi               10.1021/ic050891h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C215 H253.5 Mn10 N40 O40.5'
_chemical_formula_weight         4595.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.593(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.430(14)
_cell_length_b                   25.110(15)
_cell_length_c                   22.833(13)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.29
_cell_volume                     11645(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1456
_diffrn_reflns_av_sigmaI/netI    0.1980
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58578
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             4795
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1455
_refine_ls_number_reflns         20495
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.2087
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          2.780
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1184P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2557
_reflns_number_gt                9078
_reflns_number_total             20495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050891hc1_8.cif
_cod_data_source_block           complex6
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C215 H253.50 Mn10 N40 O40.50'
_cod_database_code               4309691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1A Mn 0.72309(6) 0.72322(5) 0.48829(5) 0.0386(3) Uani 1 1 d . . .
O1A O 0.6343(3) 0.7116(2) 0.4729(2) 0.0515(16) Uani 1 1 d . . .
O2A O 0.6651(3) 0.7087(2) 0.2981(2) 0.0492(16) Uani 1 1 d . . .
O3A O 0.8131(3) 0.7263(2) 0.4927(2) 0.0409(14) Uani 1 1 d . . .
N1A N 0.7149(3) 0.7117(2) 0.4020(3) 0.0333(15) Uani 1 1 d . . .
N2A N 0.7761(3) 0.7104(2) 0.3892(3) 0.0342(16) Uani 1 1 d . . .
N3A N 0.7041(4) 0.8134(3) 0.4619(3) 0.049(2) Uani 1 1 d . . .
C1A C 0.5857(4) 0.7093(3) 0.4192(4) 0.038(2) Uani 1 1 d . . .
C2A C 0.5205(4) 0.7084(4) 0.4207(4) 0.048(2) Uani 1 1 d . . .
H2A H 0.5127 0.7087 0.4594 0.058 Uiso 1 1 calc R . .
C3A C 0.4689(4) 0.7070(3) 0.3679(4) 0.051(2) Uani 1 1 d . . .
H3A H 0.4254 0.7062 0.3702 0.061 Uiso 1 1 calc R . .
C4A C 0.4781(4) 0.7068(4) 0.3112(4) 0.053(2) Uani 1 1 d . . .
H4A H 0.4414 0.7063 0.2745 0.064 Uiso 1 1 calc R . .
C5A C 0.5420(4) 0.7072(4) 0.3083(4) 0.050(2) Uani 1 1 d . . .
H5A H 0.5484 0.7062 0.2690 0.059 Uiso 1 1 calc R . .
C6A C 0.5967(4) 0.7090(3) 0.3611(4) 0.0338(19) Uani 1 1 d . . .
C7A C 0.6621(4) 0.7103(3) 0.3530(4) 0.0327(18) Uani 1 1 d . . .
C8A C 0.8245(4) 0.7183(3) 0.4404(4) 0.039(2) Uani 1 1 d . . .
C9A C 0.8953(4) 0.7192(4) 0.4431(4) 0.050(2) Uani 1 1 d . . .
C10A C 0.9383(5) 0.7012(5) 0.5063(4) 0.086(4) Uani 1 1 d . . .
H10A H 0.9836 0.6966 0.5061 0.128 Uiso 1 1 calc R . .
H10B H 0.9218 0.6672 0.5167 0.128 Uiso 1 1 calc R . .
H10C H 0.9373 0.7280 0.5371 0.128 Uiso 1 1 calc R . .
C11A C 0.9125(6) 0.7741(5) 0.4317(8) 0.127(6) Uani 1 1 d . . .
H11A H 0.9568 0.7748 0.4281 0.191 Uiso 1 1 calc R . .
H11B H 0.9113 0.7969 0.4662 0.191 Uiso 1 1 calc R . .
H11C H 0.8807 0.7873 0.3934 0.191 Uiso 1 1 calc R . .
C12A C 0.9081(5) 0.6819(7) 0.3955(5) 0.126(6) Uani 1 1 d . . .
H12A H 0.8890 0.6971 0.3541 0.189 Uiso 1 1 calc R . .
H12B H 0.8878 0.6472 0.3973 0.189 Uiso 1 1 calc R . .
H12C H 0.9556 0.6773 0.4044 0.189 Uiso 1 1 calc R . .
C13A C 0.6460(6) 0.8370(4) 0.4505(5) 0.083(4) Uani 1 1 d . . .
H13A H 0.6139 0.8180 0.4628 0.099 Uiso 1 1 calc R . .
C14A C 0.6270(8) 0.8852(6) 0.4234(7) 0.110(5) Uani 1 1 d . . .
H14A H 0.5837 0.8984 0.4160 0.132 Uiso 1 1 calc R . .
C15A C 0.6750(11) 0.9143(6) 0.4069(6) 0.125(7) Uani 1 1 d . . .
H15A H 0.6658 0.9487 0.3888 0.150 Uiso 1 1 calc R . .
C16A C 0.7329(10) 0.8919(6) 0.4177(8) 0.152(8) Uani 1 1 d . . .
H16A H 0.7663 0.9102 0.4066 0.183 Uiso 1 1 calc R . .
C17A C 0.7464(8) 0.8425(5) 0.4449(8) 0.133(6) Uani 1 1 d . . .
H17A H 0.7893 0.8283 0.4518 0.160 Uiso 1 1 calc R . .
Mn1B Mn 0.74750(6) 0.71107(5) 0.27898(5) 0.0413(3) Uani 1 1 d . A .
O1B O 0.7560(3) 0.7848(2) 0.2828(3) 0.0620(18) Uani 1 1 d . . .
O2B O 0.9029(3) 0.73005(19) 0.2090(2) 0.0394(14) Uani 1 1 d . . .
O3B O 0.7557(3) 0.6358(2) 0.2770(3) 0.0509(16) Uani 1 1 d . . .
N1B N 0.8222(3) 0.7047(2) 0.2481(3) 0.0303(15) Uani 1 1 d . . .
N2B N 0.8432(3) 0.6514(2) 0.2432(3) 0.0308(15) Uani 1 1 d . . .
N3B N 0.6812(5) 0.7166(7) 0.1764(4) 0.151(6) Uani 1 1 d D . .
C1B C 0.7927(6) 0.8161(4) 0.2611(5) 0.071(3) Uani 1 1 d . . .
C2B C 0.7848(8) 0.8718(5) 0.2665(7) 0.129(6) Uani 1 1 d . . .
H2B H 0.7545 0.8849 0.2855 0.154 Uiso 1 1 calc R . .
C3B C 0.8213(10) 0.9068(5) 0.2441(10) 0.197(11) Uani 1 1 d . . .
H3B H 0.8154 0.9441 0.2474 0.236 Uiso 1 1 calc R . .
C4B C 0.8656(9) 0.8888(5) 0.2174(9) 0.168(9) Uani 1 1 d . . .
H4B H 0.8897 0.9135 0.2016 0.201 Uiso 1 1 calc R . .
C5B C 0.8757(6) 0.8359(4) 0.2132(7) 0.105(5) Uani 1 1 d . . .
H5B H 0.9081 0.8240 0.1958 0.126 Uiso 1 1 calc R . .
C6B C 0.8395(5) 0.7986(3) 0.2338(5) 0.057(3) Uani 1 1 d . . .
C7B C 0.8548(4) 0.7415(3) 0.2302(4) 0.0349(19) Uani 1 1 d . . .
C8B C 0.8054(4) 0.6187(3) 0.2604(4) 0.040(2) Uani 1 1 d . . .
C9B C 0.8142(6) 0.5593(4) 0.2605(5) 0.069(3) Uani 1 1 d . . .
C10B C 0.7818(6) 0.5334(4) 0.3047(6) 0.089(4) Uani 1 1 d . . .
H10D H 0.8033 0.5464 0.3468 0.134 Uiso 1 1 calc R . .
H10E H 0.7864 0.4946 0.3037 0.134 Uiso 1 1 calc R . .
H10F H 0.7349 0.5428 0.2917 0.134 Uiso 1 1 calc R . .
C11B C 0.8872(7) 0.5448(4) 0.2842(7) 0.129(6) Uani 1 1 d . . .
H11D H 0.9083 0.5555 0.2538 0.193 Uiso 1 1 calc R . .
H11E H 0.8919 0.5062 0.2908 0.193 Uiso 1 1 calc R . .
H11F H 0.9083 0.5632 0.3234 0.193 Uiso 1 1 calc R . .
C12B C 0.7817(9) 0.5392(5) 0.1941(6) 0.147(7) Uani 1 1 d . . .
H12D H 0.7344 0.5468 0.1812 0.221 Uiso 1 1 calc R . .
H12E H 0.7885 0.5007 0.1925 0.221 Uiso 1 1 calc R . .
H12F H 0.8014 0.5574 0.1663 0.221 Uiso 1 1 calc R . .
C13B C 0.6529(7) 0.7758(8) 0.1589(8) 0.076(6) Uani 0.632(8) 1 d P A 1
H13B H 0.6537 0.7991 0.1918 0.092 Uiso 0.632(8) 1 calc PR A 1
C14B C 0.6271(10) 0.7956(10) 0.0983(10) 0.112(9) Uani 0.632(8) 1 d P A 1
H14B H 0.6131 0.8314 0.0894 0.134 Uiso 0.632(8) 1 calc PR A 1
C15B C 0.6241(10) 0.7599(14) 0.0549(11) 0.147(13) Uani 0.632(8) 1 d P A 1
H15B H 0.6073 0.7712 0.0131 0.176 Uiso 0.632(8) 1 calc PR A 1
C16B C 0.6504(8) 0.6894(16) 0.0697(7) 0.34(2) Uani 0.632(8) 1 d PD A 1
H16B H 0.6398 0.6613 0.0404 0.407 Uiso 0.632(8) 1 calc PR A 1
C133 C 0.6125(9) 0.7058(11) 0.1643(10) 0.057(8) Uani 0.368(8) 1 d PD A 2
H133 H 0.5987 0.7073 0.1999 0.069 Uiso 0.368(8) 1 calc PR A 2
C143 C 0.5598(14) 0.6931(13) 0.1072(14) 0.074(10) Uani 0.368(8) 1 d P A 2
H143 H 0.5142 0.6990 0.1001 0.089 Uiso 0.368(8) 1 calc PR A 2
C153 C 0.5856(14) 0.6718(13) 0.0669(14) 0.083(10) Uani 0.368(8) 1 d PD A 2
H153 H 0.5623 0.6461 0.0375 0.100 Uiso 0.368(8) 1 calc PR A 2
C163 C 0.6504(8) 0.6894(16) 0.0697(7) 0.34(2) Uani 0.37 1 d P A 2
H163 H 0.6642 0.7013 0.0363 0.407 Uiso 0.368(8) 1 calc PR A 2
C17B C 0.6886(5) 0.6854(7) 0.1319(5) 0.109(5) Uani 1 1 d . A .
H17B H 0.7218 0.6588 0.1430 0.131 Uiso 1 1 calc R B 1
Mn1C Mn 0.92122(6) 0.65759(4) 0.18947(5) 0.0314(3) Uani 1 1 d . . .
O1C O 0.8513(3) 0.6555(2) 0.1168(2) 0.0380(13) Uani 1 1 d . . .
O2C O 0.9590(3) 0.5120(2) 0.1202(2) 0.0387(14) Uani 1 1 d . . .
O3C O 0.9940(2) 0.64821(19) 0.2625(2) 0.0329(13) Uani 1 1 d . . .
N1C N 0.9531(3) 0.5885(2) 0.1726(3) 0.0307(15) Uani 1 1 d . . .
N2C N 1.0107(3) 0.5694(2) 0.2198(3) 0.0340(16) Uani 1 1 d . . .
N3C N 0.9915(3) 0.7002(2) 0.1439(3) 0.0370(16) Uani 1 1 d . . .
C1C C 0.8383(4) 0.6201(3) 0.0703(4) 0.036(2) Uani 1 1 d . . .
C2C C 0.7863(5) 0.6320(4) 0.0172(4) 0.053(3) Uani 1 1 d . . .
H2C H 0.7618 0.6638 0.0161 0.064 Uiso 1 1 calc R . .
C3C C 0.7695(5) 0.5998(4) -0.0329(4) 0.070(3) Uani 1 1 d . . .
H3C H 0.7337 0.6091 -0.0684 0.084 Uiso 1 1 calc R . .
C4C C 0.8042(5) 0.5531(4) -0.0328(4) 0.064(3) Uani 1 1 d . . .
H4C H 0.7929 0.5305 -0.0680 0.076 Uiso 1 1 calc R . .
C5C C 0.8552(4) 0.5402(3) 0.0193(4) 0.047(2) Uani 1 1 d . . .
H5C H 0.8786 0.5079 0.0201 0.057 Uiso 1 1 calc R . .
C6C C 0.8735(4) 0.5733(3) 0.0714(3) 0.0298(18) Uani 1 1 d . . .
C7C C 0.9306(4) 0.5572(3) 0.1238(3) 0.0335(19) Uani 1 1 d . . .
C8C C 1.0273(4) 0.6041(3) 0.2638(3) 0.0313(18) Uani 1 1 d . . .
C9C C 1.0885(4) 0.5956(3) 0.3203(4) 0.044(2) Uani 1 1 d . . .
C10C C 1.0882(5) 0.6348(4) 0.3717(4) 0.061(3) Uani 1 1 d . . .
H10G H 1.0475 0.6305 0.3819 0.091 Uiso 1 1 calc R . .
H10H H 1.0910 0.6713 0.3575 0.091 Uiso 1 1 calc R . .
H10I H 1.1261 0.6277 0.4084 0.091 Uiso 1 1 calc R . .
C11C C 1.0899(5) 0.5392(3) 0.3450(4) 0.055(3) Uani 1 1 d . . .
H11G H 1.0901 0.5136 0.3126 0.083 Uiso 1 1 calc R . .
H11H H 1.0509 0.5332 0.3577 0.083 Uiso 1 1 calc R . .
H11I H 1.1297 0.5343 0.3806 0.083 Uiso 1 1 calc R . .
C12C C 1.1494(4) 0.6049(4) 0.2994(4) 0.063(3) Uani 1 1 d . . .
H12G H 1.1895 0.6013 0.3350 0.095 Uiso 1 1 calc R . .
H12H H 1.1475 0.6408 0.2821 0.095 Uiso 1 1 calc R . .
H12I H 1.1499 0.5785 0.2679 0.095 Uiso 1 1 calc R . .
C13C C 0.9772(5) 0.7481(3) 0.1186(4) 0.048(2) Uani 1 1 d . . .
H13C H 0.9370 0.7641 0.1184 0.058 Uiso 1 1 calc R . .
C14C C 1.0170(5) 0.7761(3) 0.0925(4) 0.053(3) Uani 1 1 d . . .
H14C H 1.0040 0.8098 0.0737 0.064 Uiso 1 1 calc R . .
C15C C 1.0755(5) 0.7538(4) 0.0945(4) 0.059(3) Uani 1 1 d . . .
H15C H 1.1044 0.7726 0.0778 0.070 Uiso 1 1 calc R . .
C16C C 1.0929(4) 0.7053(4) 0.1201(4) 0.048(2) Uani 1 1 d . . .
H16C H 1.1337 0.6895 0.1216 0.057 Uiso 1 1 calc R . .
C17C C 1.0493(4) 0.6790(4) 0.1442(4) 0.044(2) Uani 1 1 d . . .
H17C H 1.0608 0.6446 0.1616 0.053 Uiso 1 1 calc R . .
Mn1D Mn 1.04520(6) 0.49343(4) 0.17652(5) 0.0341(3) Uani 1 1 d . . .
O1D O 1.0888(3) 0.5402(2) 0.1393(2) 0.0433(15) Uani 1 1 d . . .
O2D O 1.2383(3) 0.44892(19) 0.2689(2) 0.0357(13) Uani 1 1 d . . .
O3D O 1.0121(2) 0.44496(19) 0.2233(2) 0.0376(13) Uani 1 1 d . . .
N1D N 1.1273(3) 0.4635(2) 0.2300(3) 0.0323(15) Uani 1 1 d . . .
N2D N 1.1199(3) 0.4223(2) 0.2707(3) 0.0319(15) Uani 1 1 d . . .
N3D N 1.0452(3) 0.4271(2) 0.1041(3) 0.0391(17) Uani 1 1 d . . .
C1D C 1.1531(4) 0.5411(3) 0.1440(4) 0.035(2) Uani 1 1 d . . .
C2D C 1.1713(4) 0.5740(3) 0.1030(4) 0.040(2) Uani 1 1 d . . .
H2D H 1.1388 0.5946 0.0737 0.048 Uiso 1 1 calc R . .
C3D C 1.2361(5) 0.5771(3) 0.1045(4) 0.046(2) Uani 1 1 d . . .
H3D H 1.2473 0.5993 0.0757 0.056 Uiso 1 1 calc R . .
C4D C 1.2850(4) 0.5484(3) 0.1472(4) 0.042(2) Uani 1 1 d . . .
H4D H 1.3296 0.5510 0.1483 0.050 Uiso 1 1 calc R . .
C5D C 1.2674(4) 0.5160(3) 0.1880(4) 0.039(2) Uani 1 1 d . . .
H5D H 1.3008 0.4968 0.2181 0.046 Uiso 1 1 calc R . .
C6D C 1.2019(4) 0.5104(3) 0.1869(3) 0.0318(18) Uani 1 1 d . . .
C7D C 1.1881(4) 0.4732(3) 0.2313(3) 0.0322(19) Uani 1 1 d . . .
C8D C 1.0574(4) 0.4160(3) 0.2623(4) 0.0353(19) Uani 1 1 d . . .
C9D C 1.0323(4) 0.3740(3) 0.2979(4) 0.041(2) Uani 1 1 d . . .
C10D C 0.9752(5) 0.3443(5) 0.2503(5) 0.092(4) Uani 1 1 d . . .
H10J H 0.9614 0.3142 0.2705 0.138 Uiso 1 1 calc R . .
H10K H 0.9900 0.3312 0.2165 0.138 Uiso 1 1 calc R . .
H10L H 0.9381 0.3687 0.2337 0.138 Uiso 1 1 calc R . .
C11D C 1.0075(7) 0.4027(4) 0.3432(5) 0.100(4) Uani 1 1 d . . .
H11J H 0.9754 0.4298 0.3216 0.149 Uiso 1 1 calc R . .
H11K H 1.0444 0.4200 0.3744 0.149 Uiso 1 1 calc R . .
H11L H 0.9863 0.3773 0.3635 0.149 Uiso 1 1 calc R . .
C12D C 1.0834(5) 0.3349(4) 0.3311(5) 0.078(3) Uani 1 1 d . . .
H12J H 1.1180 0.3531 0.3635 0.117 Uiso 1 1 calc R . .
H12K H 1.1025 0.3183 0.3018 0.117 Uiso 1 1 calc R . .
H12L H 1.0633 0.3073 0.3497 0.117 Uiso 1 1 calc R . .
C13D C 1.0133(4) 0.4350(3) 0.0438(4) 0.045(2) Uani 1 1 d . . .
H13D H 0.9915 0.4681 0.0320 0.054 Uiso 1 1 calc R . .
C14D C 1.0099(5) 0.3985(4) -0.0022(4) 0.056(3) Uani 1 1 d . . .
H14D H 0.9865 0.4061 -0.0442 0.068 Uiso 1 1 calc R . .
C15D C 1.0416(4) 0.3507(3) 0.0150(4) 0.049(2) Uani 1 1 d . . .
H15D H 1.0411 0.3246 -0.0154 0.059 Uiso 1 1 calc R . .
C16D C 1.0735(4) 0.3411(3) 0.0753(4) 0.053(3) Uani 1 1 d . . .
H16D H 1.0949 0.3079 0.0878 0.063 Uiso 1 1 calc R . .
C17D C 1.0749(4) 0.3793(3) 0.1185(4) 0.047(2) Uani 1 1 d . . .
H17D H 1.0978 0.3718 0.1607 0.056 Uiso 1 1 calc R . .
Mn1E Mn 1.23078(6) 0.38991(4) 0.32192(5) 0.0335(3) Uani 1 1 d . . .
O1E O 1.2181(3) 0.3394(2) 0.2593(2) 0.0411(14) Uani 1 1 d . . .
O2E O 1.2605(3) 0.25217(19) 0.4277(2) 0.0393(14) Uani 1 1 d . . .
O3E O 1.2369(3) 0.43300(19) 0.3921(2) 0.0360(13) Uani 1 1 d . . .
N1E N 1.2430(3) 0.3353(2) 0.3854(3) 0.0345(16) Uani 1 1 d . . .
N2E N 1.2538(3) 0.3547(2) 0.4462(3) 0.0334(16) Uani 1 1 d . . .
N3E N 1.3462(3) 0.3937(3) 0.3406(3) 0.0408(17) Uani 1 1 d . . .
C1E C 1.2205(4) 0.2863(3) 0.2634(3) 0.0301(18) Uani 1 1 d . . .
C2E C 1.2085(4) 0.2579(3) 0.2080(4) 0.038(2) Uani 1 1 d . . .
H2E H 1.1988 0.2768 0.1700 0.046 Uiso 1 1 calc R . .
C3E C 1.2106(4) 0.2027(3) 0.2079(4) 0.043(2) Uani 1 1 d . . .
H3E H 1.2023 0.1842 0.1700 0.051 Uiso 1 1 calc R . .
C4E C 1.2244(4) 0.1749(3) 0.2616(4) 0.041(2) Uani 1 1 d . . .
H4E H 1.2265 0.1371 0.2614 0.050 Uiso 1 1 calc R . .
C5E C 1.2352(4) 0.2024(3) 0.3167(4) 0.039(2) Uani 1 1 d . . .
H5E H 1.2441 0.1829 0.3542 0.047 Uiso 1 1 calc R . .
C6E C 1.2336(4) 0.2578(3) 0.3187(3) 0.0315(18) Uani 1 1 d . . .
C7E C 1.2458(4) 0.2828(3) 0.3798(3) 0.0322(18) Uani 1 1 d . . .
C8E C 1.2483(4) 0.4061(3) 0.4441(4) 0.036(2) Uani 1 1 d . . .
C9E C 1.2520(4) 0.4391(3) 0.5002(4) 0.040(2) Uani 1 1 d . . .
C10E C 1.2801(6) 0.4935(4) 0.4955(5) 0.084(4) Uani 1 1 d . . .
H10M H 1.2818 0.5145 0.5322 0.126 Uiso 1 1 calc R . .
H10N H 1.2520 0.5117 0.4584 0.126 Uiso 1 1 calc R . .
H10O H 1.3246 0.4897 0.4928 0.126 Uiso 1 1 calc R . .
C11E C 1.1810(5) 0.4456(5) 0.5013(5) 0.091(4) Uani 1 1 d . . .
H11M H 1.1633 0.4106 0.5070 0.136 Uiso 1 1 calc R . .
H11N H 1.1536 0.4611 0.4621 0.136 Uiso 1 1 calc R . .
H11O H 1.1807 0.4691 0.5355 0.136 Uiso 1 1 calc R . .
C12E C 1.2920(6) 0.4122(4) 0.5592(4) 0.083(4) Uani 1 1 d . . .
H12M H 1.3362 0.4047 0.5576 0.124 Uiso 1 1 calc R . .
H12N H 1.2705 0.3788 0.5642 0.124 Uiso 1 1 calc R . .
H12O H 1.2951 0.4357 0.5943 0.124 Uiso 1 1 calc R . .
C13E C 1.3664(5) 0.3929(4) 0.2917(5) 0.060(3) Uani 1 1 d . . .
H13E H 1.3357 0.3846 0.2524 0.071 Uiso 1 1 calc R . .
C14E C 1.4315(6) 0.4039(4) 0.2958(5) 0.075(3) Uani 1 1 d . . .
H14E H 1.4448 0.4030 0.2599 0.091 Uiso 1 1 calc R . .
C15E C 1.4761(5) 0.4162(4) 0.3523(6) 0.066(3) Uani 1 1 d . . .
H15E H 1.5208 0.4233 0.3563 0.080 Uiso 1 1 calc R . .
C16E C 1.4549(5) 0.4178(3) 0.4023(5) 0.057(3) Uani 1 1 d . . .
H16E H 1.4841 0.4271 0.4419 0.069 Uiso 1 1 calc R . .
C17E C 1.3896(4) 0.4056(3) 0.3939(4) 0.048(2) Uani 1 1 d . . .
H17E H 1.3753 0.4059 0.4293 0.058 Uiso 1 1 calc R . .
O1M O 0.4287(4) 0.5438(3) 0.4633(3) 0.080(3) Uani 0.695(13) 1 d P C 1
N1M N 0.4092(12) 0.5548(5) 0.3660(7) 0.087(6) Uani 0.695(13) 1 d P C 1
C1M C 0.4473(14) 0.5501(7) 0.4178(12) 0.088(6) Uani 0.695(13) 1 d P C 1
C2M C 0.5222(6) 0.5539(4) 0.4203(6) 0.082(4) Uani 0.695(13) 1 d P C 1
H2M1 H 0.5339 0.5913 0.4173 0.123 Uiso 0.695(13) 1 calc PR C 1
H2M2 H 0.5283 0.5339 0.3857 0.123 Uiso 0.695(13) 1 calc PR C 1
H2M3 H 0.5505 0.5390 0.4594 0.123 Uiso 0.695(13) 1 calc PR C 1
C3M C 0.3357(5) 0.5498(4) 0.3607(5) 0.072(4) Uani 0.695(13) 1 d P C 1
H3M1 H 0.3304 0.5568 0.4011 0.109 Uiso 0.695(13) 1 calc PR C 1
H3M2 H 0.3202 0.5138 0.3472 0.109 Uiso 0.695(13) 1 calc PR C 1
H3M3 H 0.3099 0.5757 0.3306 0.109 Uiso 0.695(13) 1 calc PR C 1
C4M C 0.4287(6) 0.5624(5) 0.3082(5) 0.091(4) Uani 0.695(13) 1 d P C 1
H4M1 H 0.4702 0.5822 0.3187 0.136 Uiso 0.695(13) 1 calc PR C 1
H4M2 H 0.3942 0.5823 0.2774 0.136 Uiso 0.695(13) 1 calc PR C 1
H4M3 H 0.4343 0.5275 0.2913 0.136 Uiso 0.695(13) 1 calc PR C 1
O13 O 0.4287(4) 0.5438(3) 0.4633(3) 0.080(3) Uani 0.31 1 d P C 2
N12M N 0.4582(13) 0.5518(9) 0.3767(13) 0.028(7) Uiso 0.305(13) 1 d P C 2
C13M C 0.4052(17) 0.5510(12) 0.4057(18) 0.030(8) Uiso 0.305(13) 1 d P C 2
C23 C 0.5222(6) 0.5539(4) 0.4203(6) 0.082(4) Uani 0.31 1 d P C 2
H23A H 0.5379 0.5909 0.4249 0.123 Uiso 0.305(13) 1 calc PR C 2
H23B H 0.5521 0.5319 0.4059 0.123 Uiso 0.305(13) 1 calc PR C 2
H23C H 0.5210 0.5406 0.4602 0.123 Uiso 0.305(13) 1 calc PR C 2
C33 C 0.3357(5) 0.5498(4) 0.3607(5) 0.072(4) Uani 0.31 1 d P C 2
H33A H 0.3081 0.5272 0.3774 0.109 Uiso 0.305(13) 1 calc PR C 2
H33B H 0.3363 0.5354 0.3210 0.109 Uiso 0.305(13) 1 calc PR C 2
H33C H 0.3178 0.5860 0.3547 0.109 Uiso 0.305(13) 1 calc PR C 2
C43 C 0.4287(6) 0.5624(5) 0.3082(5) 0.091(4) Uani 0.31 1 d P C 2
H43A H 0.4131 0.5288 0.2866 0.136 Uiso 0.305(13) 1 calc PR C 2
H43B H 0.4623 0.5780 0.2926 0.136 Uiso 0.305(13) 1 calc PR C 2
H43C H 0.3917 0.5872 0.3010 0.136 Uiso 0.305(13) 1 calc PR C 2
O2M O 0.4553(7) 0.5664(6) 0.1801(7) 0.105(5) Uani 0.632(8) 1 d PD A 1
N2M N 0.4777(7) 0.6485(6) 0.1486(6) 0.077(5) Uani 0.632(8) 1 d PD A 1
C5M C 0.4985(8) 0.5990(7) 0.1774(9) 0.088(6) Uani 0.632(8) 1 d PD A 1
C6M C 0.5702(8) 0.5911(9) 0.2108(12) 0.147(12) Uani 0.632(8) 1 d PD A 1
H6M1 H 0.5777 0.5905 0.2555 0.221 Uiso 0.632(8) 1 calc PR A 1
H6M2 H 0.5954 0.6204 0.2009 0.221 Uiso 0.632(8) 1 calc PR A 1
H6M3 H 0.5847 0.5573 0.1981 0.221 Uiso 0.632(8) 1 calc PR A 1
C7M C 0.4070(8) 0.6577(10) 0.1190(12) 0.107(9) Uani 0.632(8) 1 d PD A 1
H7M1 H 0.3915 0.6369 0.0808 0.161 Uiso 0.632(8) 1 calc PR A 1
H7M2 H 0.3991 0.6956 0.1095 0.161 Uiso 0.632(8) 1 calc PR A 1
H7M3 H 0.3831 0.6466 0.1471 0.161 Uiso 0.632(8) 1 calc PR A 1
C8M C 0.5217(10) 0.6867(8) 0.1355(10) 0.112(8) Uani 0.632(8) 1 d PD A 1
H8M1 H 0.5667 0.6801 0.1626 0.168 Uiso 0.632(8) 1 calc PR A 1
H8M2 H 0.5083 0.7228 0.1427 0.168 Uiso 0.632(8) 1 calc PR A 1
H8M3 H 0.5200 0.6833 0.0923 0.168 Uiso 0.632(8) 1 calc PR A 1
O3M O 0.564(3) 0.5567(13) -0.0815(16) 0.91(8) Uani 1 1 d D . .
N3M N 0.5595(16) 0.5445(16) 0.0156(11) 1.06(8) Uani 1 1 d D . .
C9M C 0.5844(19) 0.5306(15) -0.0346(15) 0.65(7) Uani 1 1 d D . .
C10M C 0.6440(19) 0.5002(12) -0.008(2) 0.55(5) Uani 1 1 d D . .
H10P H 0.6528 0.4788 -0.0407 0.825 Uiso 1 1 calc R . .
H10Q H 0.6387 0.4766 0.0240 0.825 Uiso 1 1 calc R . .
H10R H 0.6810 0.5245 0.0097 0.825 Uiso 1 1 calc R . .
C11M C 0.5097(19) 0.5849(13) -0.011(2) 0.79(9) Uani 1 1 d D . .
H11P H 0.4703 0.5776 0.0004 1.182 Uiso 1 1 calc R . .
H11Q H 0.4982 0.5841 -0.0564 1.182 Uiso 1 1 calc R . .
H11R H 0.5270 0.6201 0.0041 1.182 Uiso 1 1 calc R . .
C12M C 0.6149(11) 0.5502(9) 0.0719(18) 0.80(9) Uani 1 1 d D . .
H12P H 0.6155 0.5202 0.0995 1.199 Uiso 1 1 calc R . .
H12Q H 0.6106 0.5836 0.0925 1.199 Uiso 1 1 calc R . .
H12R H 0.6560 0.5507 0.0617 1.199 Uiso 1 1 calc R . .
N1P N 0.3655(5) 0.7155(5) 0.4611(5) 0.100(3) Uani 1 1 d . . .
C1P C 0.3734(7) 0.6606(6) 0.4730(8) 0.116(5) Uani 1 1 d . . .
H1P H 0.3937 0.6411 0.4483 0.139 Uiso 1 1 calc R . .
C2P C 0.3558(8) 0.6326(6) 0.5151(7) 0.109(5) Uani 1 1 d . . .
H2P H 0.3712 0.5972 0.5253 0.131 Uiso 1 1 calc R . .
C3P C 0.3032(9) 0.7125(7) 0.5378(8) 0.140(6) Uani 1 1 d . . .
H3P H 0.2797 0.7323 0.5593 0.168 Uiso 1 1 calc R . .
C4P C 0.3117(13) 0.6580(8) 0.5454(9) 0.193(10) Uani 1 1 d . . .
H4P H 0.2903 0.6380 0.5687 0.232 Uiso 1 1 calc R . .
C5P C 0.3334(3) 0.7393(2) 0.4933(3) 0.126(6) Uani 1 1 d . . .
H5P H 0.3284 0.7768 0.4888 0.151 Uiso 1 1 calc R . .
N2P N 0.5758(3) 0.6959(2) 0.9013(3) 0.137(5) Uani 1 1 d R . .
C6P C 0.5356(3) 0.7027(2) 0.8406(3) 0.29(2) Uani 1 1 d R . .
H6P H 0.4897 0.6959 0.8297 0.352 Uiso 1 1 calc R . .
C7P C 0.5625(3) 0.7195(2) 0.7958(3) 0.255(16) Uani 1 1 d R . .
H7P H 0.5350 0.7241 0.7543 0.306 Uiso 1 1 calc R . .
C8P C 0.6297(3) 0.7294(2) 0.8117(3) 0.197(12) Uani 1 1 d R . .
H8P H 0.6480 0.7408 0.7811 0.236 Uiso 1 1 calc R . .
C9P C 0.6699(3) 0.7226(2) 0.8724(3) 0.189(12) Uani 1 1 d R . .
H9P H 0.7158 0.7293 0.8833 0.227 Uiso 1 1 calc R . .
C10P C 0.6430(3) 0.7058(2) 0.9172(3) 0.29(2) Uani 1 1 d R . .
H10S H 0.6705 0.7011 0.9587 0.349 Uiso 1 1 calc R . .
N3P N 0.3860(3) 0.6316(2) 0.0423(3) 0.090(9) Uani 0.368(8) 1 d PR A 2
C11P C 0.4291(3) 0.5910(2) 0.0708(3) 0.086(10) Uani 0.368(8) 1 d PR A 2
H11S H 0.4399 0.5640 0.0465 0.103 Uiso 0.368(8) 1 calc PR A 2
C12P C 0.4564(3) 0.5899(2) 0.1348(3) 0.087(12) Uani 0.368(8) 1 d PR A 2
H12S H 0.4858 0.5622 0.1542 0.104 Uiso 0.368(8) 1 calc PR A 2
C13P C 0.4406(3) 0.6294(2) 0.1703(3) 0.073(10) Uani 0.368(8) 1 d PR A 2
H13P H 0.4592 0.6287 0.2140 0.088 Uiso 0.368(8) 1 calc PR A 2
C14P C 0.3975(3) 0.6701(2) 0.1419(3) 0.062(12) Uani 0.368(8) 1 d PR A 2
H14P H 0.3867 0.6971 0.1661 0.074 Uiso 0.368(8) 1 calc PR A 2
C15P C 0.3702(3) 0.6712(2) 0.0779(3) 0.091(13) Uani 0.368(8) 1 d PR A 2
H15P H 0.3408 0.6989 0.0584 0.109 Uiso 0.368(8) 1 calc PR A 2
O1W O 0.9752(12) 0.5255(11) 0.4640(11) 0.179(11) Uani 0.50 1 d P . .
O2W O 0.9253(16) 1.0143(19) 0.258(2) 0.87(5) Uani 1 1 d . . .
O3W O 0.050(2) 0.5515(17) 0.523(2) 0.308(19) Uiso 0.50 1 d P . .
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'
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'
Mn Mn 0.3368 0.7283 '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
_geom_angle_publ_flag
O1A Mn1A O3A 169.8(2) . . ?
O1A Mn1A O2E 95.1(2) . 3_766 ?
O3A Mn1A O2E 94.2(2) . 3_766 ?
O1A Mn1A N1A 91.7(2) . . ?
O3A Mn1A N1A 79.7(2) . . ?
O2E Mn1A N1A 168.6(3) 3_766 . ?
O1A Mn1A N3A 91.2(3) . . ?
O3A Mn1A N3A 93.7(3) . . ?
O2E Mn1A N3A 84.8(2) 3_766 . ?
N1A Mn1A N3A 86.0(3) . . ?
O1A Mn1A N2E 89.1(2) . 3_766 ?
O3A Mn1A N2E 89.8(2) . 3_766 ?
O2E Mn1A N2E 73.0(2) 3_766 3_766 ?
N1A Mn1A N2E 116.3(2) . 3_766 ?
N3A Mn1A N2E 157.7(2) . 3_766 ?
C1A O1A Mn1A 129.7(5) . . ?
C7A O2A Mn1B 123.5(5) . . ?
C8A O3A Mn1A 115.3(5) . . ?
C7A N1A N2A 115.0(6) . . ?
C7A N1A Mn1A 130.0(5) . . ?
N2A N1A Mn1A 114.6(4) . . ?
C8A N2A N1A 109.4(6) . . ?
C8A N2A Mn1B 143.5(6) . . ?
N1A N2A Mn1B 105.6(4) . . ?
C17A N3A C13A 112.8(10) . . ?
C17A N3A Mn1A 122.1(7) . . ?
C13A N3A Mn1A 123.7(8) . . ?
O1A C1A C2A 118.0(8) . . ?
O1A C1A C6A 123.0(7) . . ?
C2A C1A C6A 119.0(7) . . ?
C3A C2A C1A 121.1(8) . . ?
C2A C3A C4A 121.2(9) . . ?
C3A C4A C5A 119.0(9) . . ?
C6A C5A C4A 122.0(9) . . ?
C5A C6A C1A 117.7(8) . . ?
C5A C6A C7A 117.8(7) . . ?
C1A C6A C7A 124.4(7) . . ?
O2A C7A N1A 122.5(7) . . ?
O2A C7A C6A 118.1(7) . . ?
N1A C7A C6A 119.4(7) . . ?
N2A C8A O3A 120.9(8) . . ?
N2A C8A C9A 122.9(8) . . ?
O3A C8A C9A 116.2(7) . . ?
C11A C9A C8A 108.2(8) . . ?
C11A C9A C10A 109.8(10) . . ?
C8A C9A C10A 109.6(8) . . ?
C11A C9A C12A 109.8(11) . . ?
C8A C9A C12A 111.7(8) . . ?
C10A C9A C12A 107.7(9) . . ?
N3A C13A C14A 127.6(14) . . ?
C13A C14A C15A 116.5(14) . . ?
C16A C15A C14A 117.0(14) . . ?
C15A C16A C17A 121.5(16) . . ?
N3A C17A C16A 124.6(14) . . ?
O1B Mn1B O3B 169.5(3) . . ?
O1B Mn1B O2A 95.8(3) . . ?
O3B Mn1B O2A 94.1(3) . . ?
O1B Mn1B N1B 91.2(3) . . ?
O3B Mn1B N1B 79.5(2) . . ?
O2A Mn1B N1B 169.9(2) . . ?
O1B Mn1B N3B 90.4(5) . . ?
O3B Mn1B N3B 93.8(5) . . ?
O2A Mn1B N3B 85.5(3) . . ?
N1B Mn1B N3B 87.1(3) . . ?
O1B Mn1B N2A 88.2(2) . . ?
O3B Mn1B N2A 91.4(2) . . ?
O2A Mn1B N2A 73.2(2) . . ?
N1B Mn1B N2A 114.5(2) . . ?
N3B Mn1B N2A 158.4(3) . . ?
C1B O1B Mn1B 129.7(6) . . ?
C7B O2B Mn1C 122.2(5) . . ?
C8B O3B Mn1B 115.0(5) . . ?
C7B N1B N2B 115.4(6) . . ?
C7B N1B Mn1B 129.8(5) . . ?
N2B N1B Mn1B 114.8(4) . . ?
C8B N2B N1B 109.1(6) . . ?
C8B N2B Mn1C 143.9(5) . . ?
N1B N2B Mn1C 105.6(4) . . ?
C17B N3B C133 96.1(14) . . ?
C17B N3B C13B 118.7(12) . . ?
C133 N3B C13B 81.0(12) . . ?
C17B N3B Mn1B 123.5(9) . . ?
C133 N3B Mn1B 116.3(10) . . ?
C13B N3B Mn1B 111.5(10) . . ?
O1B C1B C6B 125.0(9) . . ?
O1B C1B C2B 117.2(10) . . ?
C6B C1B C2B 117.8(11) . . ?
C3B C2B C1B 120.1(12) . . ?
C4B C3B C2B 120.8(12) . . ?
C5B C4B C3B 120.6(13) . . ?
C4B C5B C6B 121.1(11) . . ?
C5B C6B C1B 119.5(9) . . ?
C5B C6B C7B 118.5(8) . . ?
C1B C6B C7B 122.0(9) . . ?
N1B C7B O2B 121.8(7) . . ?
N1B C7B C6B 121.4(8) . . ?
O2B C7B C6B 116.8(7) . . ?
N2B C8B O3B 121.5(7) . . ?
N2B C8B C9B 122.5(8) . . ?
O3B C8B C9B 116.0(7) . . ?
C8B C9B C11B 110.6(8) . . ?
C8B C9B C12B 107.8(10) . . ?
C11B C9B C12B 111.3(11) . . ?
C8B C9B C10B 109.6(8) . . ?
C11B C9B C10B 107.0(10) . . ?
C12B C9B C10B 110.5(10) . . ?
C14B C13B N3B 124.8(16) . . ?
C15B C14B C13B 114(2) . . ?
C14B C15B C16B 124.8(18) . . ?
C17B C16B C15B 107(2) . . ?
N3B C133 C143 132(2) . . ?
C153 C143 C133 109(3) . . ?
N3B C17B C16B 124.0(17) . . ?
O1C Mn1C O3C 171.1(2) . . ?
O1C Mn1C O2B 93.8(2) . . ?
O3C Mn1C O2B 94.8(2) . . ?
O1C Mn1C N1C 91.8(2) . . ?
O3C Mn1C N1C 79.7(2) . . ?
O2B Mn1C N1C 171.4(2) . . ?
O1C Mn1C N3C 93.8(2) . . ?
O3C Mn1C N3C 89.0(2) . . ?
O2B Mn1C N3C 83.1(2) . . ?
N1C Mn1C N3C 90.1(2) . . ?
O1C Mn1C N2B 87.7(2) . . ?
O3C Mn1C N2B 93.1(2) . . ?
O2B Mn1C N2B 73.5(2) . . ?
N1C Mn1C N2B 113.2(2) . . ?
N3C Mn1C N2B 156.6(2) . . ?
C1C O1C Mn1C 129.2(5) . . ?
C7C O2C Mn1D 122.1(5) . . ?
C8C O3C Mn1C 114.4(4) . . ?
C7C N1C N2C 115.3(6) . . ?
C7C N1C Mn1C 129.8(5) . . ?
N2C N1C Mn1C 114.9(4) . . ?
C8C N2C N1C 108.4(6) . . ?
C8C N2C Mn1D 145.3(5) . . ?
N1C N2C Mn1D 105.3(4) . . ?
C13C N3C C17C 116.4(7) . . ?
C13C N3C Mn1C 121.0(6) . . ?
C17C N3C Mn1C 122.5(5) . . ?
O1C C1C C6C 124.7(7) . . ?
O1C C1C C2C 116.8(7) . . ?
C6C C1C C2C 118.5(7) . . ?
C3C C2C C1C 122.0(8) . . ?
C2C C3C C4C 120.3(9) . . ?
C5C C4C C3C 118.7(8) . . ?
C4C C5C C6C 121.7(7) . . ?
C1C C6C C5C 118.8(7) . . ?
C1C C6C C7C 123.7(7) . . ?
C5C C6C C7C 117.5(7) . . ?
O2C C7C N1C 121.3(7) . . ?
O2C C7C C6C 118.3(6) . . ?
N1C C7C C6C 120.4(7) . . ?
N2C C8C O3C 122.6(7) . . ?
N2C C8C C9C 120.7(7) . . ?
O3C C8C C9C 116.7(6) . . ?
C11C C9C C10C 108.6(7) . . ?
C11C C9C C8C 110.6(7) . . ?
C10C C9C C8C 110.1(7) . . ?
C11C C9C C12C 109.7(7) . . ?
C10C C9C C12C 110.5(7) . . ?
C8C C9C C12C 107.4(7) . . ?
N3C C13C C14C 124.1(9) . . ?
C15C C14C C13C 117.9(9) . . ?
C16C C15C C14C 120.6(9) . . ?
C15C C16C C17C 118.0(9) . . ?
N3C C17C C16C 122.9(8) . . ?
O1D Mn1D O3D 172.0(2) . . ?
O1D Mn1D O2C 93.2(2) . . ?
O3D Mn1D O2C 94.6(2) . . ?
O1D Mn1D N1D 92.6(2) . . ?
O3D Mn1D N1D 79.9(2) . . ?
O2C Mn1D N1D 171.1(2) . . ?
O1D Mn1D N3D 90.8(2) . . ?
O3D Mn1D N3D 91.4(2) . . ?
O2C Mn1D N3D 85.2(2) . . ?
N1D Mn1D N3D 88.0(2) . . ?
O1D Mn1D N2C 87.2(2) . . ?
O3D Mn1D N2C 93.4(2) . . ?
O2C Mn1D N2C 74.1(2) . . ?
N1D Mn1D N2C 112.9(2) . . ?
N3D Mn1D N2C 159.1(2) . . ?
C1D O1D Mn1D 128.5(5) . . ?
C7D O2D Mn1E 123.6(5) . . ?
C8D O3D Mn1D 114.3(5) . . ?
C7D N1D N2D 115.7(6) . . ?
C7D N1D Mn1D 129.2(5) . . ?
N2D N1D Mn1D 114.9(5) . . ?
C8D N2D N1D 108.3(6) . . ?
C8D N2D Mn1E 146.4(5) . . ?
N1D N2D Mn1E 105.1(4) . . ?
C13D N3D C17D 115.4(7) . . ?
C13D N3D Mn1D 120.2(5) . . ?
C17D N3D Mn1D 124.4(5) . . ?
O1D C1D C2D 117.1(7) . . ?
O1D C1D C6D 124.0(7) . . ?
C2D C1D C6D 119.0(8) . . ?
C3D C2D C1D 120.8(8) . . ?
C2D C3D C4D 121.1(8) . . ?
C5D C4D C3D 118.4(8) . . ?
C4D C5D C6D 122.3(8) . . ?
C5D C6D C1D 118.3(7) . . ?
C5D C6D C7D 117.9(7) . . ?
C1D C6D C7D 123.8(7) . . ?
O2D C7D N1D 122.3(7) . . ?
O2D C7D C6D 116.6(7) . . ?
N1D C7D C6D 121.0(7) . . ?
N2D C8D O3D 122.5(7) . . ?
N2D C8D C9D 121.7(7) . . ?
O3D C8D C9D 115.8(7) . . ?
C12D C9D C11D 109.5(8) . . ?
C12D C9D C8D 113.6(7) . . ?
C11D C9D C8D 107.4(7) . . ?
C12D C9D C10D 109.2(8) . . ?
C11D C9D C10D 110.1(9) . . ?
C8D C9D C10D 107.0(7) . . ?
N3D C13D C14D 124.7(7) . . ?
C15D C14D C13D 117.6(8) . . ?
C16D C15D C14D 119.4(8) . . ?
C15D C16D C17D 119.8(8) . . ?
N3D C17D C16D 123.2(8) . . ?
O1E Mn1E O3E 170.5(2) . . ?
O1E Mn1E N1E 92.5(2) . . ?
O3E Mn1E N1E 79.5(2) . . ?
O1E Mn1E O2D 93.5(2) . . ?
O3E Mn1E O2D 95.3(2) . . ?
N1E Mn1E O2D 167.4(2) . . ?
O1E Mn1E N3E 93.1(2) . . ?
O3E Mn1E N3E 92.2(2) . . ?
N1E Mn1E N3E 90.6(2) . . ?
O2D Mn1E N3E 78.1(2) . . ?
O1E Mn1E N2D 88.7(2) . . ?
O3E Mn1E N2D 90.5(2) . . ?
N1E Mn1E N2D 118.1(2) . . ?
O2D Mn1E N2D 73.1(2) . . ?
N3E Mn1E N2D 151.2(2) . . ?
C1E O1E Mn1E 129.2(5) . . ?
C7E O2E Mn1A 124.5(5) . 3_766 ?
C8E O3E Mn1E 114.2(5) . . ?
C7E N1E N2E 116.0(6) . . ?
C7E N1E Mn1E 128.7(5) . . ?
N2E N1E Mn1E 115.2(4) . . ?
C8E N2E N1E 108.9(6) . . ?
C8E N2E Mn1A 145.8(5) . 3_766 ?
N1E N2E Mn1A 105.3(4) . 3_766 ?
C17E N3E C13E 117.5(8) . . ?
C17E N3E Mn1E 124.5(6) . . ?
C13E N3E Mn1E 116.9(6) . . ?
O1E C1E C6E 124.4(7) . . ?
O1E C1E C2E 116.9(7) . . ?
C6E C1E C2E 118.7(7) . . ?
C3E C2E C1E 120.8(7) . . ?
C4E C3E C2E 120.8(8) . . ?
C3E C4E C5E 119.1(8) . . ?
C4E C5E C6E 121.9(8) . . ?
C5E C6E C1E 118.7(7) . . ?
C5E C6E C7E 117.2(7) . . ?
C1E C6E C7E 124.1(7) . . ?
O2E C7E N1E 121.0(7) . . ?
O2E C7E C6E 118.0(7) . . ?
N1E C7E C6E 121.0(7) . . ?
N2E C8E O3E 122.0(7) . . ?
N2E C8E C9E 122.6(7) . . ?
O3E C8E C9E 115.3(7) . . ?
C8E C9E C12E 112.0(7) . . ?
C8E C9E C10E 110.7(7) . . ?
C12E C9E C10E 110.1(8) . . ?
C8E C9E C11E 106.6(7) . . ?
C12E C9E C11E 108.3(9) . . ?
C10E C9E C11E 108.9(8) . . ?
N3E C13E C14E 122.0(10) . . ?
C15E C14E C13E 119.4(10) . . ?
C16E C15E C14E 118.4(10) . . ?
C15E C16E C17E 118.2(10) . . ?
N3E C17E C16E 124.4(9) . . ?
C1M N1M C4M 125(3) . . ?
C1M N1M C3M 115(2) . . ?
C4M N1M C3M 120.0(13) . . ?
N1M C1M O1M 122(3) . . ?
N1M C1M C2M 113(3) . . ?
O1M C1M C2M 125(2) . . ?
C5M N2M C8M 123.5(15) . . ?
C5M N2M C7M 118.6(14) . . ?
C8M N2M C7M 116.7(16) . . ?
O2M C5M N2M 118.0(15) . . ?
O2M C5M C6M 123.0(17) . . ?
N2M C5M C6M 118.4(15) . . ?
C9M N3M C12M 109(3) . . ?
C9M N3M C11M 104(2) . . ?
C12M N3M C11M 126(3) . . ?
O3M C9M C10M 132(3) . . ?
O3M C9M N3M 117(3) . . ?
C10M C9M N3M 107(2) . . ?
C5P N1P C1P 113.2(11) . . ?
C2P C1P N1P 127.5(14) . . ?
C1P C2P C4P 118.5(16) . . ?
C4P C3P C5P 117.0(17) . . ?
C3P C4P C2P 116.4(19) . . ?
N1P C5P C3P 126.0(10) . . ?
C6P N2P C10P 120.0 . . ?
C7P C6P N2P 120.0 . . ?
C8P C7P C6P 120.0 . . ?
C7P C8P C9P 120.0 . . ?
C10P C9P C8P 120.0 . . ?
C9P C10P N2P 120.0 . . ?
C11P N3P C15P 120.0 . . ?
C12P C11P N3P 120.0 . . ?
C11P C12P C13P 120.0 . . ?
C14P C13P C12P 120.0 . . ?
C13P C14P C15P 120.0 . . ?
C14P C15P N3P 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A O1A 1.844(6) . ?
Mn1A O3A 1.901(6) . ?
Mn1A O2E 1.938(5) 3_766 ?
Mn1A N1A 1.943(6) . ?
Mn1A N3A 2.346(7) . ?
Mn1A N2E 2.417(6) 3_766 ?
O1A C1A 1.334(9) . ?
O2A C7A 1.278(9) . ?
O2A Mn1B 1.950(6) . ?
O3A C8A 1.307(9) . ?
N1A C7A 1.313(9) . ?
N1A N2A 1.433(8) . ?
N2A C8A 1.306(9) . ?
N2A Mn1B 2.394(6) . ?
N3A C17A 1.314(15) . ?
N3A C13A 1.328(12) . ?
C1A C2A 1.406(11) . ?
C1A C6A 1.421(11) . ?
C2A C3A 1.352(11) . ?
C3A C4A 1.369(12) . ?
C4A C5A 1.393(11) . ?
C5A C6A 1.389(11) . ?
C6A C7A 1.470(10) . ?
C8A C9A 1.500(11) . ?
C9A C11A 1.473(14) . ?
C9A C10A 1.512(12) . ?
C9A C12A 1.524(13) . ?
C13A C14A 1.360(16) . ?
C14A C15A 1.41(2) . ?
C15A C16A 1.31(2) . ?
C16A C17A 1.376(16) . ?
Mn1B O1B 1.858(6) . ?
Mn1B O3B 1.899(6) . ?
Mn1B N1B 1.951(6) . ?
Mn1B N3B 2.324(9) . ?
O1B C1B 1.316(11) . ?
O2B C7B 1.305(9) . ?
O2B Mn1C 1.942(5) . ?
O3B C8B 1.312(9) . ?
N1B C7B 1.299(9) . ?
N1B N2B 1.428(8) . ?
N2B C8B 1.298(9) . ?
N2B Mn1C 2.374(6) . ?
N3B C17B 1.332(15) . ?
N3B C133 1.434(17) . ?
N3B C13B 1.61(2) . ?
C1B C6B 1.410(13) . ?
C1B C2B 1.417(14) . ?
C2B C3B 1.379(18) . ?
C3B C4B 1.358(18) . ?
C4B C5B 1.355(14) . ?
C5B C6B 1.391(13) . ?
C6B C7B 1.478(11) . ?
C8B C9B 1.504(12) . ?
C9B C11B 1.527(16) . ?
C9B C12B 1.537(15) . ?
C9B C10B 1.541(13) . ?
C13B C14B 1.41(2) . ?
C14B C15B 1.32(3) . ?
C15B C16B 1.85(4) . ?
C16B C17B 1.399(18) . ?
C133 C143 1.46(3) . ?
C143 C153 1.33(4) . ?
Mn1C O1C 1.847(5) . ?
Mn1C O3C 1.899(5) . ?
Mn1C N1C 1.948(6) . ?
Mn1C N3C 2.345(7) . ?
O1C C1C 1.345(8) . ?
O2C C7C 1.303(8) . ?
O2C Mn1D 1.942(5) . ?
O3C C8C 1.313(8) . ?
N1C C7C 1.323(9) . ?
N1C N2C 1.438(8) . ?
N2C C8C 1.291(9) . ?
N2C Mn1D 2.371(6) . ?
N3C C13C 1.327(10) . ?
N3C C17C 1.345(10) . ?
C1C C6C 1.391(10) . ?
C1C C2C 1.394(11) . ?
C2C C3C 1.354(11) . ?
C3C C4C 1.388(12) . ?
C4C C5C 1.372(11) . ?
C5C C6C 1.403(10) . ?
C6C C7C 1.469(10) . ?
C8C C9C 1.534(10) . ?
C9C C11C 1.523(11) . ?
C9C C10C 1.532(11) . ?
C9C C12C 1.543(12) . ?
C13C C14C 1.379(12) . ?
C14C C15C 1.359(12) . ?
C15C C16C 1.351(12) . ?
C16C C17C 1.393(11) . ?
Mn1D O1D 1.866(6) . ?
Mn1D O3D 1.900(5) . ?
Mn1D N1D 1.945(6) . ?
Mn1D N3D 2.347(6) . ?
O1D C1D 1.347(9) . ?
O2D C7D 1.295(9) . ?
O2D Mn1E 1.952(5) . ?
O3D C8D 1.308(9) . ?
N1D C7D 1.317(9) . ?
N1D N2D 1.432(8) . ?
N2D C8D 1.301(9) . ?
N2D Mn1E 2.430(6) . ?
N3D C13D 1.343(9) . ?
N3D C17D 1.348(9) . ?
C1D C2D 1.395(11) . ?
C1D C6D 1.411(10) . ?
C2D C3D 1.379(11) . ?
C3D C4D 1.385(11) . ?
C4D C5D 1.378(10) . ?
C5D C6D 1.403(11) . ?
C6D C7D 1.477(10) . ?
C8D C9D 1.528(11) . ?
C9D C12D 1.486(11) . ?
C9D C11D 1.493(13) . ?
C9D C10D 1.545(12) . ?
C13D C14D 1.378(11) . ?
C14D C15D 1.373(11) . ?
C15D C16D 1.350(11) . ?
C16D C17D 1.371(11) . ?
Mn1E O1E 1.866(5) . ?
Mn1E O3E 1.902(5) . ?
Mn1E N1E 1.952(6) . ?
Mn1E N3E 2.373(7) . ?
O1E C1E 1.335(8) . ?
O2E C7E 1.292(8) . ?
O2E Mn1A 1.938(5) 3_766 ?
O3E C8E 1.320(9) . ?
N1E C7E 1.326(9) . ?
N1E N2E 1.418(8) . ?
N2E C8E 1.296(9) . ?
N2E Mn1A 2.417(6) 3_766 ?
N3E C17E 1.310(10) . ?
N3E C13E 1.321(11) . ?
C1E C6E 1.401(10) . ?
C1E C2E 1.402(10) . ?
C2E C3E 1.387(11) . ?
C3E C4E 1.360(11) . ?
C4E C5E 1.389(10) . ?
C5E C6E 1.393(10) . ?
C6E C7E 1.473(10) . ?
C8E C9E 1.506(10) . ?
C9E C12E 1.507(12) . ?
C9E C10E 1.509(12) . ?
C9E C11E 1.540(12) . ?
C13E C14E 1.394(13) . ?
C14E C15E 1.373(14) . ?
C15E C16E 1.356(13) . ?
C16E C17E 1.386(12) . ?
O1M C1M 1.23(3) . ?
N1M C1M 1.21(3) . ?
N1M C4M 1.52(2) . ?
N1M C3M 1.55(3) . ?
C1M C2M 1.59(3) . ?
N12M C13M 1.49(4) . ?
O2M C5M 1.251(15) . ?
N2M C5M 1.411(15) . ?
N2M C8M 1.442(14) . ?
N2M C7M 1.467(15) . ?
C5M C6M 1.495(16) . ?
O3M C9M 1.212(18) . ?
N3M C9M 1.452(19) . ?
N3M C12M 1.452(19) . ?
N3M C11M 1.46(2) . ?
C9M C10M 1.445(19) . ?
N1P C5P 1.301(11) . ?
N1P C1P 1.405(16) . ?
C1P C2P 1.341(18) . ?
C2P C4P 1.48(2) . ?
C3P C4P 1.38(2) . ?
C3P C5P 1.522(18) . ?
N2P C6P 1.3900 . ?
N2P C10P 1.3901 . ?
C6P C7P 1.3900 . ?
C7P C8P 1.3900 . ?
C8P C9P 1.3900 . ?
C9P C10P 1.3900 . ?
N3P C11P 1.3900 . ?
N3P C15P 1.3900 . ?
C11P C12P 1.3900 . ?
C12P C13P 1.3900 . ?
C13P C14P 1.3900 . ?
C14P C15P 1.3900 . ?
