#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:09:46 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180468 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/37/7213788.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_7213788
loop_
_publ_author_name
'Li, Huijun'
'Xu, Zhouqing'
'Zhao, Bei'
'Jia, Yanyuan'
'Ding, Ran'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Nuclearity control of manganese polymers dependent on structural
 differences in the coligands and magnetic properties studies
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2470
_journal_paper_doi               10.1039/c3ce41553h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C43 H52 Mn3 N10 O22'
_chemical_formula_weight         1225.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.35(3)
_cell_angle_beta                 109.47(3)
_cell_angle_gamma                110.99(3)
_cell_formula_units_Z            2
_cell_length_a                   13.519(3)
_cell_length_b                   14.955(3)
_cell_length_c                   15.356(3)
_cell_measurement_reflns_used    9052
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1511
_cell_measurement_theta_min      1.7260
_cell_volume                     2529.4(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         8864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.130
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0538P)²+1.6684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                8073
_reflns_number_total             8864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41553h.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2529.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O17 O 0.27295(6) 1.11601(5) 0.57713(5) 0.0381(2) Uani 1 1 d .
O16 O 0.99538(6) 1.06175(6) 0.75880(6) 0.0425(3) Uani 1 1 d .
O15 O 0.90159(6) 0.92025(5) 0.62739(5) 0.0356(2) Uani 1 1 d .
O1W O -0.31679(7) 0.66538(6) 0.34143(6) 0.0527(3) Uani 1 1 d .
H1WA H -0.3072 0.6146 0.3434 0.079 Uiso 1 1 calc R
C23 C 0.90114(8) 0.99338(7) 0.68689(7) 0.0270(3) Uani 1 1 d .
C24 C 0.78504(8) 0.99166(9) 0.67328(8) 0.0383(4) Uani 1 1 d .
H24A H 0.7311 0.9247 0.6678 0.046 Uiso 1 1 calc R
H24B H 0.7501 1.0006 0.6115 0.046 Uiso 1 1 calc R
O21 O 0.93112(6) 0.18155(5) 1.35598(6) 0.0369(2) Uani 1 1 d .
O20 O 1.12179(6) 0.29631(5) 1.45089(5) 0.0359(2) Uani 1 1 d .
C22 C 1.01709(8) 0.27162(7) 1.39618(7) 0.0279(3) Uani 1 1 d .
O7 O 1.48839(6) 0.63788(6) 1.17993(5) 0.0407(3) Uani 1 1 d .
O6 O 1.32465(6) 0.60309(6) 1.05702(5) 0.0424(3) Uani 1 1 d .
C11 C 1.38214(8) 0.62229(7) 1.14716(7) 0.0286(3) Uani 1 1 d .
C33 C -0.11406(8) 0.83245(8) 0.97780(7) 0.0316(3) Uani 1 1 d .
H33A H -0.1399 0.8851 0.9773 0.038 Uiso 1 1 calc R
H33B H -0.0717 0.8424 1.0468 0.038 Uiso 1 1 calc R
O5 O 1.20369(6) 0.46440(6) 1.30766(6) 0.0502(3) Uani 1 1 d .
Mn1 Mn 0.476920(11) 0.605313(10) 1.027155(10) 0.02468(4) Uani 1 1 d .
Mn2 Mn -0.206719(12) 0.788669(10) 0.485258(10) 0.02522(4) Uani 1 1 d .
Mn3 Mn 0.088006(12) 0.962047(11) 0.724994(11) 0.02585(4) Uani 1 1 d .
O13 O 0.14326(6) 1.02308(5) 0.62145(5) 0.0348(2) Uani 1 1 d .
N3 N 1.08122(6) 0.51648(6) 1.34867(6) 0.0265(2) Uani 1 1 d .
O4 O 0.94751(6) 0.55882(6) 1.37753(5) 0.0403(2) Uani 1 1 d .
O11 O 0.61610(6) 1.11931(6) 0.68189(6) 0.0472(3) Uani 1 1 d .
O2W O -0.05891(6) 0.84558(6) 0.44242(6) 0.0411(3) Uani 1 1 d .
H2WA H -0.0735 0.8757 0.4049 0.062 Uiso 1 1 calc R
O9 O 0.54109(7) 0.76772(5) 1.02196(5) 0.0428(3) Uani 1 1 d .
O1 O 0.61635(5) 0.56202(5) 1.05479(5) 0.0316(2) Uani 1 1 d .
N2 N 1.00400(6) 0.60721(6) 1.26346(6) 0.0274(2) Uani 1 1 d .
N5 N 0.59848(7) 0.97010(6) 0.86586(6) 0.0292(3) Uani 1 1 d .
O12 O 0.43703(6) 0.98761(6) 0.86050(5) 0.0436(2) Uani 1 1 d .
N4 N 0.69572(6) 1.04529(6) 0.77972(6) 0.0276(2) Uani 1 1 d .
O8 O 0.42260(7) 0.63424(6) 0.88442(6) 0.0427(3) Uani 1 1 d .
C6 C 1.00652(8) 0.56086(7) 1.33258(7) 0.0269(3) Uani 1 1 d .
N8 N -0.03285(7) 0.84621(6) 0.93226(6) 0.0285(3) Uani 1 1 d .
C7 C 1.08533(8) 0.46396(7) 1.42075(7) 0.0287(3) Uani 1 1 d .
H7A H 1.0790 0.5024 1.4764 0.034 Uiso 1 1 calc R
H7B H 1.1610 0.4634 1.4467 0.034 Uiso 1 1 calc R
N1 N 1.13445(7) 0.55514(6) 1.22626(6) 0.0314(3) Uani 1 1 d .
O3 O 1.06181(7) 0.64700(6) 1.14865(6) 0.0523(3) Uani 1 1 d .
C5 C 1.14401(8) 0.50866(8) 1.29532(8) 0.0317(3) Uani 1 1 d .
N6 N 0.52591(6) 1.05703(6) 0.77273(6) 0.0287(2) Uani 1 1 d .
N7 N 0.05714(7) 0.90030(6) 0.84084(6) 0.0330(3) Uani 1 1 d .
C21 C 0.23950(8) 1.05204(7) 0.61466(7) 0.0272(3) Uani 1 1 d .
C35 C -0.28322(9) 0.69397(8) 0.81204(7) 0.0315(3) Uani 1 1 d .
H35A H -0.2904 0.7516 0.7965 0.038 Uiso 1 1 calc R
H35B H -0.2342 0.6774 0.7845 0.038 Uiso 1 1 calc R
N9 N -0.43650(7) 0.62015(6) 0.59952(6) 0.0301(3) Uani 1 1 d .
C16 C 0.61240(8) 1.07672(7) 0.74024(7) 0.0291(3) Uani 1 1 d .
O10 O 0.76246(6) 0.95891(6) 0.86883(6) 0.0471(3) Uani 1 1 d .
O3W O 0.23944(7) 1.09846(6) 0.83885(7) 0.0515(3) Uani 1 1 d .
H3WA H 0.2268 1.1483 0.8399 0.077 Uiso 1 1 calc R
C9 C 1.19643(8) 0.54556(9) 1.16443(7) 0.0354(3) Uani 1 1 d .
H9A H 1.1566 0.5520 1.1024 0.043 Uiso 1 1 calc R
H9B H 1.1918 0.4774 1.1482 0.043 Uiso 1 1 calc R
C12 C 0.48693(8) 0.73048(7) 0.92938(7) 0.0283(3) Uani 1 1 d .
C34 C -0.22198(9) 0.72689(8) 0.92478(7) 0.0333(3) Uani 1 1 d .
H34A H -0.2784 0.7273 0.9505 0.040 Uiso 1 1 calc R
H34B H -0.1981 0.6760 0.9401 0.040 Uiso 1 1 calc R
C15 C 0.69035(8) 0.98908(7) 0.84030(7) 0.0290(3) Uani 1 1 d .
N10 N -0.34820(7) 0.72223(6) 0.53272(6) 0.0319(3) Uani 1 1 d .
C1 C 0.72455(8) 0.62656(7) 1.12122(7) 0.0281(3) Uani 1 1 d .
C28 C 0.04720(8) 0.80764(8) 0.94044(7) 0.0291(3) Uani 1 1 d .
C19 C 0.43802(8) 1.09390(7) 0.73741(8) 0.0328(3) Uani 1 1 d .
H19A H 0.4693 1.1483 0.7144 0.039 Uiso 1 1 calc R
H19B H 0.4245 1.1230 0.7925 0.039 Uiso 1 1 calc R
C27 C 0.10376(8) 0.84287(8) 0.88423(7) 0.0315(3) Uani 1 1 d .
C3 C 0.92477(8) 0.65578(7) 1.24204(8) 0.0296(3) Uani 1 1 d .
H3A H 0.9642 0.7190 1.2330 0.036 Uiso 1 1 calc R
H3B H 0.9079 0.6736 1.2981 0.036 Uiso 1 1 calc R
C2 C 0.80941(8) 0.58216(7) 1.14849(8) 0.0305(3) Uani 1 1 d .
H2A H 0.8274 0.5637 1.0932 0.037 Uiso 1 1 calc R
H2B H 0.7708 0.5193 1.1583 0.037 Uiso 1 1 calc R
C26 C -0.02242(9) 0.89992(7) 0.87189(7) 0.0311(3) Uani 1 1 d .
H26 H -0.0676 0.9334 0.8542 0.037 Uiso 1 1 calc R
C40 C -0.50347(8) 0.66961(8) 0.57076(7) 0.0298(3) Uani 1 1 d .
C4 C 1.06661(8) 0.60648(8) 1.20889(7) 0.0306(3) Uani 1 1 d .
C17 C 0.51524(8) 1.00479(7) 0.83557(7) 0.0299(3) Uani 1 1 d .
C37 C -0.45323(9) 0.54768(7) 0.65069(7) 0.0324(3) Uani 1 1 d .
H37A H -0.4139 0.5068 0.6387 0.039 Uiso 1 1 calc R
H37B H -0.5372 0.5008 0.6226 0.039 Uiso 1 1 calc R
C18 C 0.79909(8) 1.07575(8) 0.75898(8) 0.0330(3) Uani 1 1 d .
H18A H 0.8689 1.0933 0.8186 0.040 Uiso 1 1 calc R
H18B H 0.8118 1.1372 0.7433 0.040 Uiso 1 1 calc R
C39 C -0.44848(8) 0.73246(8) 0.52747(7) 0.0312(3) Uani 1 1 d .
C20 C 0.32206(9) 1.00792(8) 0.65383(8) 0.0364(3) Uani 1 1 d .
H20A H 0.2863 0.9563 0.6780 0.044 Uiso 1 1 calc R
H20B H 0.3357 0.9748 0.6006 0.044 Uiso 1 1 calc R
O2 O 0.75747(7) 0.71854(6) 1.15900(8) 0.0606(4) Uani 1 1 d .
C38 C -0.34634(8) 0.65511(8) 0.57582(7) 0.0317(3) Uani 1 1 d .
H38 H -0.2880 0.6338 0.5887 0.038 Uiso 1 1 calc R
C14 C 0.58721(9) 0.91016(8) 0.93071(7) 0.0344(3) Uani 1 1 d .
H14A H 0.5643 0.9402 0.9783 0.041 Uiso 1 1 calc R
H14B H 0.6633 0.9138 0.9678 0.041 Uiso 1 1 calc R
C13 C 0.49563(10) 0.79841(8) 0.86911(8) 0.0368(4) Uani 1 1 d .
H13A H 0.5151 0.7711 0.8175 0.044 Uiso 1 1 calc R
H13B H 0.4188 0.7953 0.8364 0.044 Uiso 1 1 calc R
C36 C -0.40489(9) 0.60165(8) 0.76271(7) 0.0324(3) Uani 1 1 d .
H36A H -0.4597 0.6241 0.7749 0.039 Uiso 1 1 calc R
H36B H -0.4017 0.5520 0.7938 0.039 Uiso 1 1 calc R
C41 C -0.49532(9) 0.79193(8) 0.48850(8) 0.0389(4) Uani 1 1 d .
H41 H -0.4605 0.8327 0.4585 0.047 Uiso 1 1 calc R
C10 C 1.32470(8) 0.62623(9) 1.21606(8) 0.0359(3) Uani 1 1 d .
H10A H 1.3669 0.6150 1.2740 0.043 Uiso 1 1 calc R
H10B H 1.3301 0.6943 1.2389 0.043 Uiso 1 1 calc R
C32 C 0.07401(10) 0.74694(8) 0.99153(8) 0.0413(4) Uani 1 1 d .
H32 H 0.0339 0.7225 1.0270 0.050 Uiso 1 1 calc R
C44 C -0.60370(9) 0.66544(9) 0.57886(8) 0.0412(4) Uani 1 1 d .
H44 H -0.6392 0.6241 0.6081 0.049 Uiso 1 1 calc R
C42 C -0.59531(10) 0.78821(9) 0.49595(9) 0.0484(4) Uani 1 1 d .
H42 H -0.6285 0.8274 0.4708 0.058 Uiso 1 1 calc R
C29 C 0.19503(9) 0.82152(9) 0.88186(9) 0.0455(4) Uani 1 1 d .
H29 H 0.2359 0.8463 0.8470 0.055 Uiso 1 1 calc R
C31 C 0.16240(11) 0.72481(10) 0.98711(10) 0.0593(4) Uani 1 1 d .
H31 H 0.1831 0.6843 1.0203 0.071 Uiso 1 1 calc R
C43 C -0.64810(10) 0.72631(10) 0.54087(9) 0.0501(4) Uani 1 1 d .
H43 H -0.7151 0.7262 0.5452 0.060 Uiso 1 1 calc R
C8 C 0.98578(10) 0.35358(8) 1.37249(10) 0.0434(4) Uani 1 1 d .
H8A H 0.9242 0.3526 1.3918 0.052 Uiso 1 1 calc R
H8B H 0.9521 0.3343 1.3007 0.052 Uiso 1 1 calc R
C30 C 0.22222(10) 0.76199(10) 0.93357(10) 0.0609(4) Uani 1 1 d .
H30 H 0.2824 0.7460 0.9328 0.073 Uiso 1 1 calc R
O22 O 0.70577(7) 0.48989(6) 0.31375(6) 0.0475(3) Uani 1 1 d .
H3WB H 0.3061(11) 1.1142(9) 0.8830(9) 0.057 Uiso 1 1 d .
H1WB H -0.3780(11) 0.6661(9) 0.3009(9) 0.057 Uiso 1 1 d .
H2WB H 0.0079(10) 0.8943(9) 0.5036(9) 0.057 Uiso 1 1 d .
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
C21 O17 Mn2 135.79(8) . 2_576
C23 O16 Mn3 88.90(8) . 1_655
C23 O15 Mn2 143.76(7) . 1_655
C23 O15 Mn3 93.77(7) . 1_655
Mn2 O15 Mn3 122.46(6) 1_655 1_655
Mn2 O1W H1WA 109.5 . .
Mn2 O1W H1WB 118.8(9) . .
H1WA O1W H1WB 127.2 . .
O16 C23 O15 119.68(11) . .
O16 C23 C24 120.76(10) . .
O15 C23 C24 119.42(8) . .
O16 C23 Mn3 63.03(7) . 1_655
O15 C23 Mn3 57.45(6) . 1_655
C24 C23 Mn3 166.90(9) . 1_655
C23 C24 C18 112.39(8) . .
C23 C24 H24A 109.1 . .
C18 C24 H24A 109.1 . .
C23 C24 H24B 109.1 . .
C18 C24 H24B 109.1 . .
H24A C24 H24B 107.9 . .
C22 O21 Mn3 131.46(9) . 2_667
C22 O20 Mn2 132.90(7) . 2_667
O20 C22 O21 125.77(11) . .
O20 C22 C8 119.36(9) . .
O21 C22 C8 114.86(9) . .
C11 O7 Mn1 91.33(7) . 1_655
C11 O6 Mn1 91.21(8) . 1_655
O6 C11 O7 119.40(12) . .
O6 C11 C10 120.06(10) . .
O7 C11 C10 120.54(9) . .
O6 C11 Mn1 60.01(7) . 1_655
O7 C11 Mn1 59.46(7) . 1_655
C10 C11 Mn1 177.00(8) . 1_655
N8 C33 C34 113.12(9) . .
N8 C33 H33A 109.0 . .
C34 C33 H33A 109.0 . .
N8 C33 H33B 109.0 . .
C34 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
O1 Mn1 O1 76.07(4) . 2_667
O1 Mn1 O7 96.42(4) . 1_455
O1 Mn1 O7 108.79(5) 2_667 1_455
O1 Mn1 O6 147.18(4) . 1_455
O1 Mn1 O6 92.26(5) 2_667 1_455
O7 Mn1 O6 57.96(4) 1_455 1_455
O1 Mn1 O8 113.32(4) . .
O1 Mn1 O8 91.71(5) 2_667 .
O7 Mn1 O8 147.42(4) 1_455 .
O6 Mn1 O8 97.35(4) 1_455 .
O1 Mn1 O9 110.33(4) . .
O1 Mn1 O9 148.01(3) 2_667 .
O7 Mn1 O9 101.71(5) 1_455 .
O6 Mn1 O9 95.88(5) 1_455 .
O8 Mn1 O9 56.60(5) . .
O1 Mn1 C11 122.77(4) . 1_455
O1 Mn1 C11 101.02(4) 2_667 1_455
O7 Mn1 C11 29.21(3) 1_455 1_455
O6 Mn1 C11 28.78(3) 1_455 1_455
O8 Mn1 C11 123.90(4) . 1_455
O9 Mn1 C11 100.91(4) . 1_455
O1W Mn2 O17 88.15(4) . 2_576
O1W Mn2 O20 94.08(4) . 2_667
O17 Mn2 O20 173.80(3) 2_576 2_667
O1W Mn2 O15 176.40(4) . 1_455
O17 Mn2 O15 88.25(4) 2_576 1_455
O20 Mn2 O15 89.47(4) 2_667 1_455
O1W Mn2 O2W 90.34(5) . .
O17 Mn2 O2W 88.54(4) 2_576 .
O20 Mn2 O2W 85.67(4) 2_667 .
O15 Mn2 O2W 89.34(5) 1_455 .
O1W Mn2 N10 89.44(5) . .
O17 Mn2 N10 96.65(4) 2_576 .
O20 Mn2 N10 89.15(4) 2_667 .
O15 Mn2 N10 91.20(5) 1_455 .
O2W Mn2 N10 174.79(4) . .
O21 Mn3 O3W 131.54(4) 2_667 .
O21 Mn3 O13 87.93(4) 2_667 .
O3W Mn3 O13 85.11(4) . .
O21 Mn3 O15 92.04(6) 2_667 1_455
O3W Mn3 O15 135.68(5) . 1_455
O13 Mn3 O15 89.54(4) . 1_455
O21 Mn3 N7 89.71(4) 2_667 .
O3W Mn3 N7 90.56(5) . .
O13 Mn3 N7 171.76(3) . .
O15 Mn3 N7 98.43(4) 1_455 .
O21 Mn3 O16 147.63(3) 2_667 1_455
O3W Mn3 O16 80.76(4) . 1_455
O13 Mn3 O16 98.65(4) . 1_455
O15 Mn3 O16 56.61(4) 1_455 1_455
N7 Mn3 O16 87.54(4) . 1_455
O21 Mn3 C23 119.83(5) 2_667 1_455
O3W Mn3 C23 108.63(5) . 1_455
O13 Mn3 C23 97.42(4) . 1_455
O15 Mn3 C23 28.79(3) 1_455 1_455
N7 Mn3 C23 90.60(4) . 1_455
O16 Mn3 C23 28.07(3) 1_455 1_455
C21 O13 Mn3 132.38(7) . .
C5 N3 C6 124.31(10) . .
C5 N3 C7 117.16(10) . .
C6 N3 C7 118.22(10) . .
Mn2 O2W H2WA 109.5 . .
Mn2 O2W H2WB 103.9(10) . .
H2WA O2W H2WB 108.8 . .
C12 O9 Mn1 91.13(8) . .
C1 O1 Mn1 121.56(7) . .
C1 O1 Mn1 133.41(8) . 2_667
Mn1 O1 Mn1 103.93(4) . 2_667
C4 N2 C6 123.61(10) . .
C4 N2 C3 117.37(10) . .
C6 N2 C3 118.94(10) . .
C15 N5 C17 123.96(10) . .
C15 N5 C14 118.90(10) . .
C17 N5 C14 117.14(10) . .
C16 N4 C15 124.19(10) . .
C16 N4 C18 118.37(10) . .
C15 N4 C18 117.42(10) . .
C12 O8 Mn1 92.62(8) . .
O4 C6 N3 120.92(11) . .
O4 C6 N2 122.91(11) . .
N3 C6 N2 116.18(10) . .
C26 N8 C28 105.97(10) . .
C26 N8 C33 126.13(11) . .
C28 N8 C33 127.89(10) . .
N3 C7 C8 111.65(9) . .
N3 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N3 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
C5 N1 C4 124.08(11) . .
C5 N1 C9 117.64(10) . .
C4 N1 C9 118.23(10) . .
O5 C5 N3 122.63(12) . .
O5 C5 N1 121.85(12) . .
N3 C5 N1 115.52(11) . .
C17 N6 C16 124.67(10) . .
C17 N6 C19 117.39(10) . .
C16 N6 C19 117.94(10) . .
C26 N7 C27 104.54(10) . .
C26 N7 Mn3 126.04(8) . .
C27 N7 Mn3 128.88(9) . .
O17 C21 O13 124.30(11) . .
O17 C21 C20 116.09(10) . .
O13 C21 C20 119.61(10) . .
C36 C35 C34 113.19(11) . .
C36 C35 H35A 108.9 . .
C34 C35 H35A 108.9 . .
C36 C35 H35B 108.9 . .
C34 C35 H35B 108.9 . .
H35A C35 H35B 107.8 . .
C38 N9 C40 106.63(10) . .
C38 N9 C37 124.97(11) . .
C40 N9 C37 128.33(10) . .
O11 C16 N4 121.89(11) . .
O11 C16 N6 122.73(11) . .
N4 C16 N6 115.39(10) . .
Mn3 O3W H3WA 109.5 . .
Mn3 O3W H3WB 137.5(9) . .
H3WA O3W H3WB 113.0 . .
N1 C9 C10 112.49(9) . .
N1 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N1 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
O9 C12 O8 119.46(12) . .
O9 C12 C13 121.50(9) . .
O8 C12 C13 119.04(9) . .
C33 C34 C35 113.88(11) . .
C33 C34 H34A 108.8 . .
C35 C34 H34A 108.8 . .
C33 C34 H34B 108.8 . .
C35 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
O10 C15 N5 122.49(11) . .
O10 C15 N4 121.55(11) . .
N5 C15 N4 115.96(10) . .
C38 N10 C39 104.78(10) . .
C38 N10 Mn2 119.65(8) . .
C39 N10 Mn2 135.57(8) . .
O2 C1 O1 122.28(12) . .
O2 C1 C2 121.02(9) . .
O1 C1 C2 116.69(9) . .
N8 C28 C32 131.33(12) . .
N8 C28 C27 105.87(11) . .
C32 C28 C27 122.81(12) . .
N6 C19 C20 111.72(9) . .
N6 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
N6 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
N7 C27 C29 130.38(12) . .
N7 C27 C28 109.59(11) . .
C29 C27 C28 119.97(12) . .
N2 C3 C2 110.44(9) . .
N2 C3 H3A 109.6 . .
C2 C3 H3A 109.6 . .
N2 C3 H3B 109.6 . .
C2 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
C1 C2 C3 113.56(9) . .
C1 C2 H2A 108.9 . .
C3 C2 H2A 108.9 . .
C1 C2 H2B 108.9 . .
C3 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
N7 C26 N8 114.02(11) . .
N7 C26 H26 123.0 . .
N8 C26 H26 123.0 . .
N9 C40 C44 131.89(12) . .
N9 C40 C39 105.71(11) . .
C44 C40 C39 122.40(12) . .
O3 C4 N2 121.97(12) . .
O3 C4 N1 121.92(12) . .
N2 C4 N1 116.11(10) . .
O12 C17 N6 122.45(11) . .
O12 C17 N5 121.94(11) . .
N6 C17 N5 115.58(11) . .
N9 C37 C36 112.93(9) . .
N9 C37 H37A 109.0 . .
C36 C37 H37A 109.0 . .
N9 C37 H37B 109.0 . .
C36 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
N4 C18 C24 113.12(8) . .
N4 C18 H18A 109.0 . .
C24 C18 H18A 109.0 . .
N4 C18 H18B 109.0 . .
C24 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C41 C39 N10 130.42(12) . .
C41 C39 C40 120.63(12) . .
N10 C39 C40 108.95(11) . .
C19 C20 C21 109.30(9) . .
C19 C20 H20A 109.8 . .
C21 C20 H20A 109.8 . .
C19 C20 H20B 109.8 . .
C21 C20 H20B 109.8 . .
H20A C20 H20B 108.3 . .
N10 C38 N9 113.92(11) . .
N10 C38 H38 123.0 . .
N9 C38 H38 123.0 . .
N5 C14 C13 110.73(9) . .
N5 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
N5 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C14 C13 C12 113.65(9) . .
C14 C13 H13A 108.8 . .
C12 C13 H13A 108.8 . .
C14 C13 H13B 108.8 . .
C12 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C35 C36 C37 114.33(11) . .
C35 C36 H36A 108.7 . .
C37 C36 H36A 108.7 . .
C35 C36 H36B 108.7 . .
C37 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
C42 C41 C39 117.46(13) . .
C42 C41 H41 121.3 . .
C39 C41 H41 121.3 . .
C9 C10 C11 111.33(9) . .
C9 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C31 C32 C28 116.64(13) . .
C31 C32 H32 121.7 . .
C28 C32 H32 121.7 . .
C40 C44 C43 116.11(13) . .
C40 C44 H44 121.9 . .
C43 C44 H44 121.9 . .
C41 C42 C43 121.23(14) . .
C41 C42 H42 119.4 . .
C43 C42 H42 119.4 . .
C30 C29 C27 116.98(13) . .
C30 C29 H29 121.5 . .
C27 C29 H29 121.5 . .
C32 C31 C30 121.23(15) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C44 C43 C42 122.15(14) . .
C44 C43 H43 118.9 . .
C42 C43 H43 118.9 . .
C22 C8 C7 117.17(9) . .
C22 C8 H8A 108.0 . .
C7 C8 H8A 108.0 . .
C22 C8 H8B 108.0 . .
C7 C8 H8B 108.0 . .
H8A C8 H8B 107.2 . .
C29 C30 C31 122.31(15) . .
C29 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O17 C21 1.2457(14) .
O17 Mn2 2.1629(10) 2_576
O16 C23 1.2384(13) .
O16 Mn3 2.3455(11) 1_655
O15 C23 1.2698(14) .
O15 Mn2 2.1789(16) 1_655
O15 Mn3 2.2227(12) 1_655
O1W Mn2 2.1432(16) .
O1W H1WA 0.8200 .
O1W H1WB 0.860(14) .
C23 C24 1.5026(17) .
C23 Mn3 2.6313(13) 1_655
C24 C18 1.5179(18) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
O21 C22 1.2612(13) .
O21 Mn3 2.1144(11) 2_667
O20 C22 1.2432(13) .
O20 Mn2 2.1731(10) 2_667
C22 C8 1.5078(18) .
O7 C11 1.2643(14) .
O7 Mn1 2.2316(10) 1_655
O6 C11 1.2472(13) .
O6 Mn1 2.2440(10) 1_655
C11 C10 1.5100(18) .
C11 Mn1 2.5903(14) 1_655
C33 N8 1.4657(16) .
C33 C34 1.5139(16) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
O5 C5 1.2081(16) .
Mn1 O1 2.1472(10) .
Mn1 O1 2.1842(13) 2_667
Mn1 O7 2.2316(10) 1_455
Mn1 O6 2.2440(10) 1_455
Mn1 O8 2.2562(11) .
Mn1 O9 2.2972(11) .
Mn1 C11 2.5903(14) 1_455
Mn2 O17 2.1629(10) 2_576
Mn2 O20 2.1731(10) 2_667
Mn2 O15 2.1789(16) 1_455
Mn2 O2W 2.2465(11) .
Mn2 N10 2.2482(12) .
Mn3 O21 2.1144(11) 2_667
Mn3 O3W 2.1226(17) .
Mn3 O13 2.2008(10) .
Mn3 O15 2.2227(12) 1_455
Mn3 N7 2.2612(12) .
Mn3 O16 2.3455(11) 1_455
Mn3 C23 2.6313(13) 1_455
O13 C21 1.2638(14) .
N3 C5 1.3781(17) .
N3 C6 1.3803(16) .
N3 C7 1.4857(15) .
O4 C6 1.2136(15) .
O11 C16 1.2092(15) .
O2W H2WA 0.8200 .
O2W H2WB 0.948(10) .
O9 C12 1.2420(13) .
O1 C1 1.2978(13) .
O1 Mn1 2.1842(13) 2_667
N2 C4 1.3764(16) .
N2 C6 1.3840(15) .
N2 C3 1.4858(16) .
N5 C15 1.3773(16) .
N5 C17 1.3872(16) .
N5 C14 1.4845(16) .
O12 C17 1.2031(15) .
N4 C16 1.3795(15) .
N4 C15 1.3832(16) .
N4 C18 1.4711(15) .
O8 C12 1.2579(13) .
N8 C26 1.3597(16) .
N8 C28 1.3810(16) .
C7 C8 1.5183(15) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
N1 C5 1.3830(16) .
N1 C4 1.3895(16) .
N1 C9 1.4772(17) .
O3 C4 1.2063(16) .
N6 C17 1.3773(16) .
N6 C16 1.3811(16) .
N6 C19 1.4757(16) .
N7 C26 1.3125(17) .
N7 C27 1.3898(17) .
C21 C20 1.5141(17) .
C35 C36 1.5100(16) .
C35 C34 1.5208(16) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
N9 C38 1.3461(16) .
N9 C40 1.3836(17) .
N9 C37 1.4664(16) .
O10 C15 1.2087(15) .
O3W H3WA 0.8200 .
O3W H3WB 0.836(12) .
C9 C10 1.5054(15) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C12 C13 1.5138(17) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
N10 C38 1.3180(16) .
N10 C39 1.3960(16) .
C1 O2 1.2143(14) .
C1 C2 1.5089(17) .
C28 C32 1.3862(18) .
C28 C27 1.3976(18) .
C19 C20 1.5055(16) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C27 C29 1.390(2) .
C3 C2 1.5191(15) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C26 H26 0.9300 .
C40 C44 1.3823(18) .
C40 C39 1.4051(17) .
C37 C36 1.5220(16) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C39 C41 1.3886(19) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C38 H38 0.9300 .
C14 C13 1.5103(16) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C41 C42 1.377(2) .
C41 H41 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C32 C31 1.367(2) .
C32 H32 0.9300 .
C44 C43 1.384(2) .
C44 H44 0.9300 .
C42 C43 1.404(2) .
C42 H42 0.9300 .
C29 C30 1.379(2) .
C29 H29 0.9300 .
C31 C30 1.398(2) .
C31 H31 0.9300 .
C43 H43 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C30 H30 0.9300 .
