#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:53:20 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127960.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_7127960
loop_
_publ_author_name
'Wu, Tai-Xue'
'Tao, Ye'
'He, Qiu-Ju'
'Li, Hai-Ye'
'Bian, He-Dong'
'Huang, Fu-Ping'
_publ_section_title
;
 Constructing an unprecedented {MnII₃₈} matryoshka
 doll with a [Mn₁₈(CO₃)₉] inorganic core
 and magnetocaloric effect.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2732
_journal_page_last               2735
_journal_paper_doi               10.1039/d0cc07884k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C297 H228 Cl24 Mn38 N144 O33, 2(Cl4 Mn1), 6(C2 H8 N)'
_chemical_formula_sum            'C309 H276 Cl32 Mn40 N150 O33'
_chemical_formula_weight         9950.78
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-09-17 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   25.0072(12)
_cell_length_b                   25.0072(12)
_cell_length_c                   55.114(2)
_cell_measurement_reflns_used    6595
_cell_measurement_temperature    298.3(10)
_cell_measurement_theta_max      65.2230
_cell_measurement_theta_min      3.5170
_cell_volume                     29849(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.3(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  18.00   0.50   10.00    --  -47.62  19.00  30.00   90
  2  ω    -42.00 -17.00   0.50   75.00    --  -88.50  37.00 150.00   50
  3  ω    -42.00 -16.00   0.50   75.00    --  -88.50  37.00   0.00   52
  4  ω    -59.00 -23.00   0.50   75.00    --  -88.50  57.00 -60.00   72
  5  ω    -64.00 -16.00   0.50   75.00    --  -88.50  57.00-150.00   96
  6  ω    -90.00 -16.00   0.50   75.00    --  -88.50 131.00 -89.00  148
  7  ω   -160.00 -79.00   0.50   75.00    --  -88.50 -86.00  25.00  162
  8  ω   -103.00 -77.00   0.50   10.00    --  -47.62-125.00 -60.00   52
  9  ω   -117.00 -74.00   0.50   10.00    --  -47.62-125.00 -90.00   86
 10  ω     36.00 107.00   0.50   75.00    --  108.56-106.00  20.00  142
 11  ω     86.00 115.00   0.50   75.00    --  108.56-138.00  23.00   58
 12  ω     37.00  65.00   0.50   75.00    --  108.56 -57.00 120.00   56
 13  ω    101.00 168.00   0.50   75.00    --  108.56  19.00 120.00  134
 14  ω     43.00  76.00   0.50   75.00    --  108.56-138.00  23.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0456664000
_diffrn_orient_matrix_UB_12      -0.0522926000
_diffrn_orient_matrix_UB_13      -0.0167634000
_diffrn_orient_matrix_UB_21      0.0196207000
_diffrn_orient_matrix_UB_22      -0.0439666000
_diffrn_orient_matrix_UB_23      0.0111973000
_diffrn_orient_matrix_UB_31      -0.0509364000
_diffrn_orient_matrix_UB_32      -0.0197630000
_diffrn_orient_matrix_UB_33      0.0193641000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            42960
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.535
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             14964
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         11723
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.1009
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2738
_refine_ls_wR_factor_ref         0.3433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5337
_reflns_number_total             11723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07884k2.cif
_cod_data_source_block           20200713-hfp-wtx-0706-7-mn
_cod_depositor_comments          'Adding full bibliography for 7127960.cif.'
_cod_original_cell_volume        29849(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7127960
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C18 H18 O18 N18 Mn18 Cl18 '
_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_max   0.188
_shelx_estimated_absorpt_t_min   0.008
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51-O6
 1.25 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O4) = Uanis(O4A)
Uanis(O3) = Uanis(O3A)
Uanis(O2) = Uanis(O2A)
Uanis(O1) = Uanis(O1A)
4. Others
 Sof(O2A)=Sof(O3A)=Sof(O1A)=Sof(O4A)=1-FVAR(1)
 Sof(O1)=Sof(O4)=Sof(O2)=Sof(O3)=FVAR(1)
 Fixed Sof: O6(0.5)
5.a Secondary CH2 refined with riding coordinates:
 N25(H25A,H25B)
5.b Aromatic/amide H refined with riding coordinates:
 N19(H19), N21(H21), C1(H1), C2(H2), C5(H5), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21A), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C44(H44), C47(H47), C48(H48)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C30(H30A,H30B,
 H30C), C36(H36A,H36B,H36C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.791
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.78921(7) 0.56409(7) 0.33171(3) 0.0701(5) Uani 1 1 d . . . . .
Mn2 Mn 0.67415(8) 0.45041(8) 0.29733(3) 0.0769(5) Uani 1 1 d . . . . .
Mn3 Mn 0.56060(7) 0.34659(8) 0.25860(3) 0.0696(5) Uani 1 1 d . . . . .
Mn4 Mn 0.68283(9) 0.62877(9) 0.38170(3) 0.0845(6) Uani 1 1 d . . . . .
Mn5 Mn 0.6667 0.3333 0.47613(5) 0.0735(7) Uani 1 3 d S T P . .
Mn6 Mn 0.72807(13) 0.72256(11) 0.25506(4) 0.1195(8) Uani 1 1 d . . . . .
Mn7 Mn 0.62269(10) 0.60890(10) 0.21426(3) 0.0998(7) Uani 1 1 d . . . . .
Cl1 Cl 0.7123(4) 0.8113(3) 0.26141(13) 0.210(3) Uani 1 1 d . U . . .
Cl2 Cl 0.7865(3) 0.7522(4) 0.22131(10) 0.206(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5818(3) 0.6552(3) 0.18790(11) 0.190(3) Uani 1 1 d . . . . .
Cl4 Cl 0.7133(8) 0.6338(8) 0.1989(2) 0.375(8) Uani 1 1 d . . . . .
O5 O 0.6368(5) 0.6629(4) 0.24487(15) 0.114(3) Uani 1 1 d . . . . .
O6 O 0.671(2) 0.3735(13) 0.3205(5) 0.217(14) Uani 0.5 1 d D U P A .
N1 N 1.0540(5) 0.6647(5) 0.30510(19) 0.098(3) Uani 1 1 d . . . . .
N2 N 0.9738(4) 0.6852(4) 0.35605(17) 0.080(2) Uani 1 1 d . . . . .
N3 N 0.8893(4) 0.6180(4) 0.33459(16) 0.078(2) Uani 1 1 d . . . . .
N4 N 0.9403(4) 0.6275(5) 0.32249(16) 0.082(2) Uani 1 1 d . . . . .
N5 N 0.8731(5) 0.6879(4) 0.39107(15) 0.086(3) Uani 1 1 d . . . . .
N6 N 0.7739(4) 0.6346(4) 0.38019(15) 0.078(2) Uani 1 1 d . . . . .
N7 N 0.8066(4) 0.6220(4) 0.36361(14) 0.078(2) Uani 1 1 d . . . . .
N8 N 0.7355(6) 0.6815(5) 0.41609(17) 0.099(3) Uani 1 1 d . . . . .
N9 N 0.5502(5) 0.5103(5) 0.20003(18) 0.100(3) Uani 1 1 d . . . . .
N10 N 0.6258(5) 0.5377(5) 0.23881(15) 0.087(3) Uani 1 1 d . . . . .
N11 N 0.5930(4) 0.4407(5) 0.24736(16) 0.085(2) Uani 1 1 d . . . . .
N12 N 0.6352(5) 0.4743(4) 0.26382(16) 0.083(2) Uani 1 1 d . . . . .
N13 N 0.7309(4) 0.6428(5) 0.27321(15) 0.080(2) Uani 1 1 d . . . . .
N14 N 0.7217(5) 0.5584(5) 0.29105(16) 0.088(3) Uani 1 1 d . . . . .
N15 N 0.7651(4) 0.6073(4) 0.30288(15) 0.084(2) Uani 1 1 d . . . . .
N16 N 0.8049(6) 0.7631(5) 0.28484(18) 0.105(3) Uani 1 1 d . . . . .
N17 N 0.5971(5) 0.6384(5) 0.39384(19) 0.097(3) Uani 1 1 d . . . . .
N18 N 0.6203(4) 0.5452(4) 0.40165(14) 0.072(2) Uani 1 1 d . . . . .
N19 N 0.5469(4) 0.5004(4) 0.42935(14) 0.075(2) Uani 1 1 d . . . . .
H19 H 0.5157 0.4915 0.4385 0.090 Uiso 1 1 calc R U . . .
N20 N 0.6262(4) 0.4993(4) 0.41252(13) 0.070(2) Uani 1 1 d . . . . .
N21 N 0.5419(4) 0.3975(4) 0.46289(14) 0.074(2) Uani 1 1 d . . . . .
H21 H 0.5108 0.4002 0.4680 0.089 Uiso 1 1 calc R U . . .
N22 N 0.6221(4) 0.4108(4) 0.44088(13) 0.0670(19) Uani 1 1 d . . . . .
N23 N 0.6131(4) 0.3690(4) 0.45898(14) 0.071(2) Uani 1 1 d . . . . .
N24 N 0.5785(4) 0.2996(4) 0.49998(15) 0.084(2) Uani 1 1 d . . . . .
C1 C 1.1118(7) 0.6800(8) 0.2967(3) 0.125(5) Uani 1 1 d . . . . .
H1 H 1.1151 0.6629 0.2822 0.150 Uiso 1 1 calc R U . . .
C2 C 1.1653(7) 0.7202(8) 0.3093(3) 0.124(5) Uani 1 1 d . . . . .
H2 H 1.2037 0.7307 0.3028 0.149 Uiso 1 1 calc R U . . .
C3 C 1.1621(6) 0.7435(7) 0.3303(3) 0.112(4) Uani 1 1 d . . . . .
C4 C 1.2198(7) 0.7877(9) 0.3439(4) 0.152(6) Uani 1 1 d . . . . .
H4A H 1.2463 0.7704 0.3453 0.229 Uiso 1 1 calc R U . . .
H4B H 1.2089 0.7948 0.3598 0.229 Uiso 1 1 calc R U . . .
H4C H 1.2410 0.8262 0.3353 0.229 Uiso 1 1 calc R U . . .
C5 C 1.1034(6) 0.7279(6) 0.3400(2) 0.099(4) Uani 1 1 d . . . . .
H5 H 1.0998 0.7440 0.3547 0.118 Uiso 1 1 calc R U . . .
C6 C 1.0518(5) 0.6878(6) 0.3266(2) 0.087(3) Uani 1 1 d . . . . .
C7 C 0.9886(5) 0.6678(5) 0.3356(2) 0.079(3) Uani 1 1 d . . . . .
C8 C 0.9123(6) 0.6543(5) 0.35460(19) 0.078(3) Uani 1 1 d . . . . .
C9 C 0.8666(5) 0.6562(5) 0.37041(19) 0.078(3) Uani 1 1 d . . . . .
C10 C 0.8148(6) 0.6731(5) 0.3964(2) 0.083(3) Uani 1 1 d . . . . .
C11 C 0.7975(7) 0.6988(6) 0.4163(2) 0.092(3) Uani 1 1 d . . . . .
C12 C 0.8383(7) 0.7376(6) 0.4336(2) 0.108(4) Uani 1 1 d . . . . .
H12 H 0.8794 0.7476 0.4335 0.129 Uiso 1 1 calc R U . . .
C13 C 0.8154(8) 0.7614(7) 0.4513(2) 0.115(4) Uani 1 1 d . . . . .
C14 C 0.8600(9) 0.8073(10) 0.4699(3) 0.175(9) Uani 1 1 d . . . . .
H14A H 0.8994 0.8097 0.4685 0.263 Uiso 1 1 calc R U . . .
H14B H 0.8439 0.7937 0.4860 0.263 Uiso 1 1 calc R U . . .
H14C H 0.8646 0.8472 0.4670 0.263 Uiso 1 1 calc R U . . .
C15 C 0.7564(9) 0.7426(8) 0.4520(3) 0.125(5) Uani 1 1 d . . . . .
H15 H 0.7406 0.7551 0.4646 0.150 Uiso 1 1 calc R U . . .
C16 C 0.7166(8) 0.7041(8) 0.4340(3) 0.121(5) Uani 1 1 d . . . . .
H16 H 0.6753 0.6938 0.4344 0.145 Uiso 1 1 calc R U . . .
C17 C 0.5142(8) 0.4992(9) 0.1809(3) 0.125(5) Uani 1 1 d . . . . .
H17 H 0.5185 0.5329 0.1721 0.150 Uiso 1 1 calc R U . . .
C18 C 0.4725(8) 0.4433(9) 0.1732(3) 0.127(5) Uani 1 1 d . . . . .
H18 H 0.4484 0.4380 0.1596 0.152 Uiso 1 1 calc R U . . .
C19 C 0.4663(9) 0.3946(9) 0.1859(3) 0.137(6) Uani 1 1 d . . . . .
C20 C 0.4134(12) 0.3233(11) 0.1796(4) 0.208(11) Uani 1 1 d . . . . .
H20A H 0.4226 0.3115 0.1642 0.313 Uiso 1 1 calc R U . . .
H20B H 0.3737 0.3204 0.1788 0.313 Uiso 1 1 calc R U . . .
H20C H 0.4130 0.2962 0.1920 0.313 Uiso 1 1 calc R U . . .
C21 C 0.5044(7) 0.4030(8) 0.2055(2) 0.115(5) Uani 1 1 d . . . . .
H21A H 0.5017 0.3696 0.2140 0.138 Uiso 1 1 calc R U . . .
C22 C 0.5470(6) 0.4641(6) 0.2120(2) 0.086(3) Uani 1 1 d . . . . .
C23 C 0.5873(6) 0.4783(6) 0.2328(2) 0.086(3) Uani 1 1 d . . . . .
C24 C 0.6553(6) 0.5340(6) 0.25813(19) 0.082(3) Uani 1 1 d . . . . .
C25 C 0.7030(6) 0.5804(6) 0.27356(18) 0.080(3) Uani 1 1 d . . . . .
C26 C 0.7704(6) 0.6579(6) 0.2921(2) 0.091(3) Uani 1 1 d . . . . .
C27 C 0.8104(6) 0.7207(6) 0.2980(2) 0.091(3) Uani 1 1 d . . . . .
C28 C 0.8536(6) 0.7395(6) 0.3175(2) 0.099(4) Uani 1 1 d . . . . .
H28 H 0.8554 0.7101 0.3272 0.119 Uiso 1 1 calc R U . . .
C29 C 0.8917(6) 0.8002(7) 0.3218(3) 0.108(4) Uani 1 1 d . . . . .
C30 C 0.9376(8) 0.8235(8) 0.3444(3) 0.152(7) Uani 1 1 d . . . . .
H30A H 0.9229 0.8409 0.3564 0.228 Uiso 1 1 calc R U . . .
H30B H 0.9780 0.8542 0.3391 0.228 Uiso 1 1 calc R U . . .
H30C H 0.9395 0.7892 0.3513 0.228 Uiso 1 1 calc R U . . .
C31 C 0.8883(8) 0.8442(8) 0.3076(3) 0.124(5) Uani 1 1 d . . . . .
H31 H 0.9164 0.8861 0.3095 0.149 Uiso 1 1 calc R U . . .
C32 C 0.8399(9) 0.8226(7) 0.2900(3) 0.124(5) Uani 1 1 d . . . . .
H32 H 0.8327 0.8511 0.2820 0.149 Uiso 1 1 calc R U . . .
C33 C 0.5845(9) 0.6829(8) 0.3889(3) 0.124(5) Uani 1 1 d . . . . .
H33 H 0.6129 0.7169 0.3799 0.149 Uiso 1 1 calc R U . . .
C34 C 0.5305(9) 0.6806(8) 0.3965(3) 0.124(5) Uani 1 1 d . . . . .
H34 H 0.5236 0.7130 0.3929 0.149 Uiso 1 1 calc R U . . .
C35 C 0.4865(7) 0.6301(8) 0.4097(2) 0.110(4) Uani 1 1 d . . . . .
C36 C 0.4276(8) 0.6289(8) 0.4195(3) 0.138(6) Uani 1 1 d . . . . .
H36A H 0.3985 0.5879 0.4248 0.207 Uiso 1 1 calc R U . . .
H36B H 0.4094 0.6409 0.4068 0.207 Uiso 1 1 calc R U . . .
H36C H 0.4384 0.6570 0.4328 0.207 Uiso 1 1 calc R U . . .
C37 C 0.5011(6) 0.5853(6) 0.4154(2) 0.096(3) Uani 1 1 d . . . . .
H37 H 0.4742 0.5517 0.4248 0.116 Uiso 1 1 calc R U . . .
C38 C 0.5550(6) 0.5898(5) 0.4073(2) 0.086(3) Uani 1 1 d . . . . .
C39 C 0.5728(5) 0.5442(5) 0.41254(18) 0.073(3) Uani 1 1 d . . . . .
C40 C 0.5812(5) 0.4743(5) 0.42850(17) 0.066(2) Uani 1 1 d . . . . .
C41 C 0.5799(5) 0.4265(5) 0.44431(16) 0.068(2) Uani 1 1 d . . . . .
C42 C 0.5649(5) 0.3635(5) 0.47130(17) 0.074(3) Uani 1 1 d . . . . .
C43 C 0.5425(5) 0.3227(5) 0.49290(18) 0.073(3) Uani 1 1 d . . . . .
C44 C 0.4903(6) 0.3105(5) 0.5051(2) 0.089(3) Uani 1 1 d . . . . .
H44 H 0.4670 0.3280 0.5000 0.107 Uiso 1 1 calc R U . . .
C45 C 0.4719(6) 0.2720(7) 0.5253(2) 0.100(4) Uani 1 1 d . . . . .
C46 C 0.4141(8) 0.2621(9) 0.5401(3) 0.145(6) Uani 1 1 d . . . . .
H46A H 0.4275 0.2886 0.5541 0.217 Uiso 1 1 calc R U . . .
H46B H 0.3907 0.2199 0.5452 0.217 Uiso 1 1 calc R U . . .
H46C H 0.3888 0.2720 0.5301 0.217 Uiso 1 1 calc R U . . .
C47 C 0.5055(7) 0.2471(7) 0.5314(2) 0.110(4) Uani 1 1 d . . . . .
H47 H 0.4933 0.2199 0.5444 0.132 Uiso 1 1 calc R U . . .
C48 C 0.5585(7) 0.2606(6) 0.5187(2) 0.098(4) Uani 1 1 d . . . . .
H48 H 0.5809 0.2418 0.5234 0.118 Uiso 1 1 calc R U . . .
C49 C 0.8005(4) 0.4594(4) 0.31234(15) 0.057(2) Uani 1 1 d . . . . .
C50 C 0.6667 0.3333 0.2700(2) 0.067(5) Uani 1 3 d S T P . .
C51 C 0.6667 0.3333 0.3333 0.039(4) Uani 1 6 d DS T P . .
O1 O 0.7697(6) 0.4677(6) 0.2957(2) 0.064(2) Uani 0.494(6) 1 d . U P A 1
O2A O 0.8084(6) 0.4858(6) 0.3323(2) 0.062(3) Uani 0.506(6) 1 d . . P A 1
O3A O 0.8236(7) 0.4250(7) 0.3079(2) 0.066(3) Uani 0.506(6) 1 d . . P A 1
O4 O 0.6507(8) 0.3741(8) 0.2692(4) 0.069(4) Uani 0.494(6) 1 d . . P A 1
O1A O 0.7718(6) 0.4899(6) 0.3088(2) 0.064(2) Uani 0.506(6) 1 d . . P A 2
O2 O 0.8269(6) 0.4657(7) 0.3336(2) 0.062(3) Uani 0.494(6) 1 d . U P A 2
O3 O 0.8035(7) 0.4246(7) 0.2963(3) 0.066(3) Uani 0.494(6) 1 d . U P A 2
O4A O 0.6853(7) 0.3920(8) 0.2704(3) 0.069(4) Uani 0.506(6) 1 d . . P A 2
Mn8 Mn 1.0000 1.0000 0.38443(13) 0.174(2) Uani 1 3 d S T P . .
Cl5 Cl 1.0000 1.0000 0.3414(2) 0.208(4) Uani 1 3 d S T P . .
Cl6 Cl 0.9160(3) 0.9060(3) 0.39988(14) 0.204(2) Uani 1 1 d . . . . .
N25 N 1.0491(11) 0.8234(10) 0.4222(5) 0.235(11) Uani 1 1 d . . . . .
H25A H 1.0577 0.7930 0.4209 0.282 Uiso 1 1 calc R U . . .
H25B H 1.0161 0.8095 0.4318 0.282 Uiso 1 1 calc R U . . .
C52 C 1.102(2) 0.875(2) 0.4355(9) 0.35(2) Uani 1 1 d . U . . .
H52A H 1.1261 0.8596 0.4430 0.524 Uiso 1 1 calc R U . . .
H52B H 1.0858 0.8905 0.4477 0.524 Uiso 1 1 calc R U . . .
H52C H 1.1266 0.9070 0.4243 0.524 Uiso 1 1 calc R U . . .
C53 C 1.0302(18) 0.8321(16) 0.3983(6) 0.284(16) Uani 1 1 d . U . . .
H53A H 1.0430 0.8129 0.3863 0.427 Uiso 1 1 calc R U . . .
H53B H 1.0489 0.8754 0.3949 0.427 Uiso 1 1 calc R U . . .
H53C H 0.9860 0.8136 0.3979 0.427 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N3 Mn1 N7 75.1(3) . . ?
N3 Mn1 O2A 81.8(4) . . ?
N3 Mn1 O3A 121.6(4) . 18_545 ?
N7 Mn1 O2A 120.7(4) . . ?
N7 Mn1 O3A 81.0(4) . 18_545 ?
N15 Mn1 N3 105.4(3) . . ?
N15 Mn1 N7 105.8(3) . . ?
N15 Mn1 O2A 132.9(4) . . ?
N15 Mn1 O3A 132.4(5) . 18_545 ?
O2A Mn1 O3A 66.4(5) . 18_545 ?
O1A Mn1 N3 104.9(4) . . ?
O1A Mn1 N7 162.9(4) . . ?
O1A Mn1 N15 90.8(4) . . ?
O1A Mn1 O2 68.8(5) . 18_545 ?
O2 Mn1 N3 165.4(4) 18_545 . ?
O2 Mn1 N7 106.9(4) 18_545 . ?
O2 Mn1 N15 88.2(4) 18_545 . ?
O6 Mn2 N12 145.9(10) . . ?
O6 Mn2 N14 146.2(10) . . ?
O6 Mn2 O4 77.9(10) . . ?
N12 Mn2 N14 67.8(3) . . ?
N12 Mn2 O4 73.0(6) . . ?
O1 Mn2 O6 76.5(12) . . ?
O1 Mn2 N12 118.3(4) . . ?
O1 Mn2 N14 83.9(4) . . ?
O1 Mn2 O2A 109.4(5) . 18_545 ?
O1 Mn2 O3A 155.0(5) . 2_655 ?
O1 Mn2 O4 86.4(6) . . ?
O2A Mn2 O6 78.2(9) 18_545 . ?
O2A Mn2 N12 119.2(4) 18_545 . ?
O2A Mn2 N14 82.8(4) 18_545 . ?
O2A Mn2 O4 147.2(6) 18_545 . ?
O3A Mn2 O6 78.5(12) 2_655 . ?
O3A Mn2 N12 82.4(4) 2_655 . ?
O3A Mn2 N14 118.7(5) 2_655 . ?
O3A Mn2 O2A 66.6(5) 2_655 18_545 ?
O3A Mn2 O4 86.8(6) 2_655 . ?
O4 Mn2 N14 128.5(5) . . ?
O1A Mn2 O6 77.5(12) . . ?
O1A Mn2 N12 128.8(4) . . ?
O1A Mn2 N14 73.8(4) . . ?
O2 Mn2 O6 79.2(9) 18_545 . ?
O2 Mn2 N12 128.4(4) 18_545 . ?
O2 Mn2 N14 73.1(4) 18_545 . ?
O2 Mn2 O1A 65.9(5) 18_545 . ?
O2 Mn2 O3 108.2(6) 18_545 2_655 ?
O2 Mn2 O4A 149.8(6) 18_545 . ?
O3 Mn2 O6 77.0(12) 2_655 . ?
O3 Mn2 N12 75.1(4) 2_655 . ?
O3 Mn2 N14 129.7(5) 2_655 . ?
O3 Mn2 O1A 154.5(5) 2_655 . ?
O4A Mn2 O6 77.3(10) . . ?
O4A Mn2 N12 80.9(6) . . ?
O4A Mn2 N14 120.1(5) . . ?
O4A Mn2 O1A 90.6(5) . . ?
O4A Mn2 O3 84.7(6) . 2_655 ?
N11 Mn3 N20 109.1(3) . 18_545 ?
N11 Mn3 N22 108.8(3) . 18_545 ?
N11 Mn3 O1 130.5(4) . 2_655 ?
N11 Mn3 O3 88.2(4) . 2_655 ?
N11 Mn3 O4A 134.3(6) . 2_655 ?
N20 Mn3 N22 74.4(3) 18_545 18_545 ?
N20 Mn3 O1 79.6(4) 18_545 2_655 ?
N20 Mn3 O4A 116.4(6) 18_545 2_655 ?
N22 Mn3 O1 120.3(4) 18_545 2_655 ?
N22 Mn3 O4A 80.2(5) 18_545 2_655 ?
O4 Mn3 N11 88.0(6) . . ?
O4 Mn3 N20 162.3(6) . 18_545 ?
O4 Mn3 N22 104.8(6) . 18_545 ?
O4 Mn3 O1 86.0(6) . 2_655 ?
O3 Mn3 N20 105.2(4) 2_655 18_545 ?
O3 Mn3 N22 162.3(4) 2_655 18_545 ?
O3 Mn3 O4A 84.4(6) 2_655 2_655 ?
N1 Mn4 N8 89.2(4) 18_545 . ?
N1 Mn4 N17 89.8(4) 18_545 . ?
N4 Mn4 N1 73.3(4) 18_545 18_545 ?
N4 Mn4 N8 162.5(4) 18_545 . ?
N4 Mn4 N17 90.2(4) 18_545 . ?
N6 Mn4 N1 89.9(4) . 18_545 ?
N6 Mn4 N4 105.5(3) . 18_545 ?
N6 Mn4 N8 73.7(4) . . ?
N6 Mn4 N17 163.5(4) . . ?
N8 Mn4 N17 89.8(4) . . ?
N18 Mn4 N1 162.3(4) . 18_545 ?
N18 Mn4 N4 103.0(3) . 18_545 ?
N18 Mn4 N6 107.7(3) . . ?
N18 Mn4 N8 93.7(3) . . ?
N18 Mn4 N17 72.8(3) . . ?
N23 Mn5 N23 102.3(3) 2_655 3_665 ?
N23 Mn5 N23 102.3(3) 2_655 . ?
N23 Mn5 N23 102.3(3) 3_665 . ?
N23 Mn5 N24 165.1(3) 2_655 3_665 ?
N23 Mn5 N24 74.2(3) . . ?
N23 Mn5 N24 92.6(3) 2_655 . ?
N23 Mn5 N24 92.6(3) . 3_665 ?
N23 Mn5 N24 74.2(3) 2_655 2_655 ?
N23 Mn5 N24 165.1(3) 3_665 . ?
N23 Mn5 N24 92.6(3) 3_665 2_655 ?
N23 Mn5 N24 165.1(3) . 2_655 ?
N23 Mn5 N24 74.2(3) 3_665 3_665 ?
N24 Mn5 N24 91.3(3) 3_665 . ?
N24 Mn5 N24 91.3(3) 2_655 3_665 ?
N24 Mn5 N24 91.3(3) 2_655 . ?
Cl2 Mn6 Cl1 101.0(3) . . ?
Cl2 Mn6 N13 110.8(3) . . ?
Cl2 Mn6 N16 100.4(3) . . ?
O5 Mn6 Cl1 94.0(3) . . ?
O5 Mn6 Cl2 108.1(3) . . ?
O5 Mn6 N13 89.7(3) . . ?
O5 Mn6 N16 150.2(4) . . ?
N13 Mn6 Cl1 145.1(3) . . ?
N13 Mn6 N16 72.0(4) . . ?
N16 Mn6 Cl1 88.7(3) . . ?
Cl4 Mn7 Cl3 105.0(4) . . ?
Cl4 Mn7 N9 108.3(5) . . ?
Cl4 Mn7 N10 91.0(4) . . ?
O5 Mn7 Cl3 98.8(3) . . ?
O5 Mn7 Cl4 108.3(6) . . ?
O5 Mn7 N9 138.1(4) . . ?
O5 Mn7 N10 88.0(3) . . ?
N9 Mn7 Cl3 90.8(3) . . ?
N10 Mn7 Cl3 159.4(3) . . ?
N10 Mn7 N9 71.7(4) . . ?
Mn7 O5 Mn6 116.9(5) . . ?
O6 O6 Mn2 138(2) 3_665 . ?
O6 O6 Mn2 134(3) 2_655 . ?
O6 O6 Mn2 132(2) 18_545 . ?
O6 O6 Mn2 136(2) 17 . ?
O6 O6 O6 58(2) 18_545 17 ?
O6 O6 O6 61.0(12) 3_665 17 ?
O6 O6 O6 89.998(8) 2_655 17 ?
O6 O6 O6 59.999(10) 3_665 2_655 ?
O6 O6 O6 89.996(3) 3_665 18_545 ?
O6 O6 O6 61.0(12) 2_655 18_545 ?
C51 O6 Mn2 177(3) . . ?
C51 O6 O6 44.1(11) . 18_545 ?
C51 O6 O6 44.1(11) . 17 ?
C51 O6 O6 45.9(11) . 2_655 ?
C51 O6 O6 45.9(11) . 3_665 ?
C1 N1 Mn4 127.8(9) . 17 ?
C6 N1 Mn4 115.5(8) . 17 ?
C6 N1 C1 116.3(11) . . ?
C7 N2 C8 100.9(9) . . ?
N4 N3 Mn1 139.9(7) . . ?
N4 N3 C8 103.7(9) . . ?
C8 N3 Mn1 116.3(8) . . ?
N3 N4 Mn4 136.1(7) . 17 ?
C7 N4 Mn4 115.3(8) . 17 ?
C7 N4 N3 106.4(9) . . ?
C10 N5 C9 103.1(10) . . ?
N7 N6 Mn4 136.7(7) . . ?
C10 N6 Mn4 114.5(8) . . ?
C10 N6 N7 106.4(9) . . ?
N6 N7 Mn1 138.6(7) . . ?
C9 N7 Mn1 115.6(7) . . ?
C9 N7 N6 105.8(8) . . ?
C11 N8 Mn4 114.5(7) . . ?
C16 N8 Mn4 128.8(11) . . ?
C16 N8 C11 116.1(12) . . ?
C17 N9 Mn7 125.1(11) . . ?
C22 N9 Mn7 115.9(8) . . ?
C22 N9 C17 119.0(13) . . ?
C23 N10 Mn7 115.7(8) . . ?
C24 N10 Mn7 140.7(9) . . ?
C24 N10 C23 103.6(10) . . ?
N12 N11 Mn3 103.9(6) . . ?
C23 N11 Mn3 148.1(9) . . ?
C23 N11 N12 107.8(10) . . ?
N11 N12 Mn2 133.7(7) . . ?
N11 N12 C24 106.2(9) . . ?
C24 N12 Mn2 120.1(8) . . ?
C25 N13 Mn6 142.8(7) . . ?
C26 N13 Mn6 115.8(8) . . ?
C26 N13 C25 101.2(9) . . ?
N15 N14 Mn2 133.6(7) . . ?
C25 N14 Mn2 120.4(9) . . ?
C25 N14 N15 105.8(10) . . ?
N14 N15 Mn1 101.7(6) . . ?
N14 N15 C26 107.5(9) . . ?
C26 N15 Mn1 150.7(8) . . ?
C27 N16 Mn6 115.0(9) . . ?
C32 N16 Mn6 125.1(9) . . ?
C32 N16 C27 119.8(12) . . ?
C33 N17 Mn4 129.3(10) . . ?
C33 N17 C38 117.2(12) . . ?
C38 N17 Mn4 113.5(7) . . ?
N20 N18 Mn4 134.3(6) . . ?
C39 N18 Mn4 117.0(7) . . ?
C39 N18 N20 105.0(8) . . ?
C39 N19 H19 128.8 . . ?
C40 N19 H19 128.8 . . ?
C40 N19 C39 102.4(8) . . ?
N18 N20 Mn3 138.7(6) . 17 ?
C40 N20 Mn3 115.4(7) . 17 ?
C40 N20 N18 105.5(8) . . ?
C41 N21 H21 129.3 . . ?
C42 N21 H21 129.3 . . ?
C42 N21 C41 101.4(8) . . ?
N23 N22 Mn3 140.0(6) . 17 ?
C41 N22 Mn3 114.1(6) . 17 ?
C41 N22 N23 105.7(7) . . ?
N22 N23 Mn5 136.7(6) . . ?
C42 N23 Mn5 116.8(7) . . ?
C42 N23 N22 104.1(8) . . ?
C43 N24 Mn5 113.2(6) . . ?
C48 N24 Mn5 130.0(9) . . ?
C48 N24 C43 116.7(10) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(14) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(14) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 120.9(14) . . ?
C2 C3 C5 119.6(12) . . ?
C5 C3 C4 119.5(14) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5 121.4 . . ?
C6 C5 C3 117.3(12) . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C5 124.1(11) . . ?
N1 C6 C7 114.8(10) . . ?
C5 C6 C7 121.1(11) . . ?
N2 C7 N4 114.4(10) . . ?
N2 C7 C6 126.7(10) . . ?
N4 C7 C6 118.8(10) . . ?
N2 C8 N3 114.5(10) . . ?
N2 C8 C9 129.9(10) . . ?
N3 C8 C9 115.5(10) . . ?
N5 C9 N7 111.9(10) . . ?
N5 C9 C8 131.1(11) . . ?
N7 C9 C8 116.9(10) . . ?
N5 C10 C11 124.6(12) . . ?
N6 C10 N5 112.8(10) . . ?
N6 C10 C11 122.5(11) . . ?
N8 C11 C10 113.1(11) . . ?
C12 C11 N8 122.9(11) . . ?
C12 C11 C10 123.9(13) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.7(14) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 C14 119.2(16) . . ?
C15 C13 C12 119.3(14) . . ?
C15 C13 C14 121.5(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15 119.4 . . ?
C13 C15 C16 121.2(14) . . ?
C16 C15 H15 119.4 . . ?
N8 C16 C15 122.4(15) . . ?
N8 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N9 C17 H17 117.6 . . ?
C18 C17 N9 124.7(16) . . ?
C18 C17 H17 117.6 . . ?
C17 C18 H18 121.3 . . ?
C17 C18 C19 117.5(15) . . ?
C19 C18 H18 121.3 . . ?
C18 C19 C20 122.6(15) . . ?
C18 C19 C21 120.7(16) . . ?
C21 C19 C20 116.7(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 121.5 . . ?
C19 C21 C22 116.9(15) . . ?
C22 C21 H21A 121.5 . . ?
N9 C22 C21 121.0(11) . . ?
N9 C22 C23 117.2(12) . . ?
C21 C22 C23 121.7(12) . . ?
N10 C23 C22 119.4(11) . . ?
N11 C23 N10 111.7(11) . . ?
N11 C23 C22 128.8(12) . . ?
N10 C24 N12 110.6(11) . . ?
N10 C24 C25 132.6(11) . . ?
N12 C24 C25 116.8(10) . . ?
N13 C25 C24 131.1(9) . . ?
N14 C25 N13 114.1(11) . . ?
N14 C25 C24 114.7(11) . . ?
N13 C26 C27 120.0(11) . . ?
N15 C26 N13 111.3(11) . . ?
N15 C26 C27 128.6(12) . . ?
N16 C27 C26 117.0(12) . . ?
N16 C27 C28 120.4(12) . . ?
C26 C27 C28 122.6(12) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(12) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 121.4(13) . . ?
C28 C29 C31 120.4(13) . . ?
C31 C29 C30 118.0(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31 121.4 . . ?
C29 C31 C32 117.3(14) . . ?
C32 C31 H31 121.4 . . ?
N16 C32 C31 121.9(14) . . ?
N16 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
N17 C33 H33 118.8 . . ?
N17 C33 C34 122.3(14) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(14) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.7(14) . . ?
C37 C35 C34 116.4(14) . . ?
C37 C35 C36 122.6(14) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37 119.7 . . ?
C38 C37 C35 120.6(13) . . ?
C38 C37 H37 119.7 . . ?
N17 C38 C37 122.8(11) . . ?
N17 C38 C39 114.0(11) . . ?
C37 C38 C39 123.2(11) . . ?
N18 C39 N19 113.3(9) . . ?
N18 C39 C38 121.5(10) . . ?
N19 C39 C38 125.1(10) . . ?
N19 C40 C41 129.1(9) . . ?
N20 C40 N19 113.8(9) . . ?
N20 C40 C41 116.8(9) . . ?
N21 C41 C40 128.1(9) . . ?
N22 C41 N21 114.1(9) . . ?
N22 C41 C40 117.7(9) . . ?
N21 C42 N23 114.7(9) . . ?
N21 C42 C43 125.9(10) . . ?
N23 C42 C43 119.4(10) . . ?
N24 C43 C42 115.1(9) . . ?
N24 C43 C44 122.1(10) . . ?
C44 C43 C42 122.8(10) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(12) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 118.9(13) . . ?
C47 C45 C44 117.6(12) . . ?
C47 C45 C46 123.4(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47 119.4 . . ?
C45 C47 C48 121.2(12) . . ?
C48 C47 H47 119.4 . . ?
N24 C48 C47 122.2(12) . . ?
N24 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
O2A C49 O1 119.6(12) . . ?
O2A C49 O3A 121.5(11) . . ?
O3A C49 O1 118.8(11) . . ?
O1A C49 O2 117.1(11) . . ?
O3 C49 O1A 122.6(11) . . ?
O3 C49 O2 120.3(12) . . ?
O4 C50 O4 119.86(15) 3_665 . ?
O4 C50 O4 119.87(15) 3_665 2_655 ?
O4 C50 O4 119.86(15) 2_655 . ?
O4A C50 O4A 119.97(8) 3_665 . ?
O4A C50 O4A 119.97(7) 3_665 2_655 ?
O4A C50 O4A 119.97(7) 2_655 . ?
O6 C51 O6 88(2) 3_665 . ?
O6 C51 O6 88(2) 16_655 17 ?
O6 C51 O6 88(2) 16_655 18_545 ?
O6 C51 O6 88(2) 2_655 . ?
O6 C51 O6 92(2) 2_655 18_545 ?
O6 C51 O6 92(2) 3_665 16_655 ?
O6 C51 O6 92(2) . 17 ?
O6 C51 O6 92(2) 2_655 16_655 ?
O6 C51 O6 180(2) 3_665 18_545 ?
O6 C51 O6 179.994(15) . 16_655 ?
O6 C51 O6 92(2) . 18_545 ?
O6 C51 O6 88(2) 17 18_545 ?
O6 C51 O6 88(2) 3_665 2_655 ?
O6 C51 O6 179.992(14) 2_655 17 ?
O6 C51 O6 92(2) 3_665 17 ?
Mn2 O1 Mn3 108.8(6) . 3_665 ?
C49 O1 Mn2 128.3(9) . . ?
C49 O1 Mn3 112.3(9) . 3_665 ?
Mn1 O2A Mn2 107.6(6) . 17 ?
C49 O2A Mn1 113.9(9) . . ?
C49 O2A Mn2 128.0(10) . 17 ?
Mn2 O3A Mn1 108.0(6) 3_665 17 ?
C49 O3A Mn1 110.8(9) . 17 ?
C49 O3A Mn2 129.3(10) . 3_665 ?
Mn3 O4 Mn2 104.4(9) . . ?
C50 O4 Mn2 126.2(13) . . ?
C50 O4 Mn3 118.0(11) . . ?
Mn1 O1A Mn2 105.0(6) . . ?
C49 O1A Mn1 119.8(9) . . ?
C49 O1A Mn2 126.2(10) . . ?
Mn1 O2 Mn2 105.3(5) 17 17 ?
C49 O2 Mn1 115.7(10) . 17 ?
C49 O2 Mn2 128.4(10) . 17 ?
Mn3 O3 Mn2 103.6(6) 3_665 3_665 ?
C49 O3 Mn2 131.2(10) . 3_665 ?
C49 O3 Mn3 117.3(10) . 3_665 ?
Mn2 O4A Mn3 108.8(7) . 3_665 ?
C50 O4A Mn2 132.1(13) . . ?
C50 O4A Mn3 105.1(11) . 3_665 ?
Cl5 Mn8 Cl6 110.9(2) . . ?
Cl5 Mn8 Cl6 110.9(2) . 3_675 ?
Cl5 Mn8 Cl6 110.8(2) . 2_765 ?
Cl6 Mn8 Cl6 108.1(3) 3_675 2_765 ?
Cl6 Mn8 Cl6 108.1(3) 3_675 . ?
Cl6 Mn8 Cl6 108.1(3) . 2_765 ?
H25A N25 H25B 106.7 . . ?
C52 N25 H25A 106.9 . . ?
C52 N25 H25B 106.9 . . ?
C53 N25 H25A 106.9 . . ?
C53 N25 H25B 106.9 . . ?
C53 N25 C52 122(3) . . ?
N25 C52 H52A 109.5 . . ?
N25 C52 H52B 109.5 . . ?
N25 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N25 C53 H53A 109.5 . . ?
N25 C53 H53B 109.5 . . ?
N25 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
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
Mn1 N3 2.177(9) . ?
Mn1 N7 2.178(8) . ?
Mn1 N15 2.170(9) . ?
Mn1 O2A 2.237(14) . ?
Mn1 O3A 2.246(15) 18_545 ?
Mn1 O1A 2.103(14) . ?
Mn1 O2 2.134(15) 18_545 ?
Mn2 O6 2.274(18) . ?
Mn2 N12 2.302(9) . ?
Mn2 N14 2.369(10) . ?
Mn2 O1 2.207(13) . ?
Mn2 O2A 2.245(13) 18_545 ?
Mn2 O3A 2.225(15) 2_655 ?
Mn2 O4 2.297(19) . ?
Mn2 O1A 2.220(13) . ?
Mn2 O2 2.182(14) 18_545 ?
Mn2 O3 2.209(15) 2_655 ?
Mn2 O4A 2.19(2) . ?
Mn3 N11 2.162(10) . ?
Mn3 N20 2.188(8) 18_545 ?
Mn3 N22 2.223(8) 18_545 ?
Mn3 O1 2.266(14) 2_655 ?
Mn3 O4 2.082(18) . ?
Mn3 O3 2.195(14) 2_655 ?
Mn3 O4A 2.279(17) 2_655 ?
Mn4 N1 2.284(10) 18_545 ?
Mn4 N4 2.217(9) 18_545 ?
Mn4 N6 2.210(9) . ?
Mn4 N8 2.309(10) . ?
Mn4 N17 2.369(11) . ?
Mn4 N18 2.181(8) . ?
Mn5 N23 2.163(8) . ?
Mn5 N23 2.162(8) 2_655 ?
Mn5 N23 2.163(8) 3_665 ?
Mn5 N24 2.332(9) . ?
Mn5 N24 2.332(9) 2_655 ?
Mn5 N24 2.332(9) 3_665 ?
Mn6 Cl1 2.466(6) . ?
Mn6 Cl2 2.249(7) . ?
Mn6 O5 2.085(11) . ?
Mn6 N13 2.264(10) . ?
Mn6 N16 2.338(12) . ?
Mn7 Cl3 2.384(5) . ?
Mn7 Cl4 2.197(14) . ?
Mn7 O5 2.079(9) . ?
Mn7 N9 2.347(11) . ?
Mn7 N10 2.268(9) . ?
O6 O6 1.66(4) 2_655 ?
O6 O6 1.71(4) 18_545 ?
O6 O6 1.66(4) 3_665 ?
O6 O6 1.71(4) 17 ?
O6 C51 1.191(17) . ?
N1 Mn4 2.284(10) 17 ?
N1 C1 1.375(17) . ?
N1 C6 1.335(15) . ?
N2 C7 1.324(14) . ?
N2 C8 1.335(14) . ?
N3 N4 1.351(12) . ?
N3 C8 1.359(13) . ?
N4 Mn4 2.217(9) 17 ?
N4 C7 1.334(14) . ?
N5 C9 1.351(13) . ?
N5 C10 1.344(15) . ?
N6 N7 1.365(12) . ?
N6 C10 1.337(14) . ?
N7 C9 1.356(14) . ?
N8 C11 1.387(16) . ?
N8 C16 1.333(17) . ?
N9 C17 1.323(17) . ?
N9 C22 1.298(15) . ?
N10 C23 1.347(15) . ?
N10 C24 1.326(14) . ?
N11 N12 1.325(13) . ?
N11 C23 1.297(14) . ?
N12 C24 1.351(14) . ?
N13 C25 1.355(14) . ?
N13 C26 1.350(15) . ?
N14 N15 1.331(12) . ?
N14 C25 1.307(13) . ?
N15 C26 1.343(14) . ?
N16 C27 1.347(15) . ?
N16 C32 1.327(18) . ?
N17 C33 1.330(17) . ?
N17 C38 1.362(15) . ?
N18 N20 1.366(11) . ?
N18 C39 1.320(13) . ?
N19 H19 0.8600 . ?
N19 C39 1.329(12) . ?
N19 C40 1.313(12) . ?
N20 Mn3 2.188(8) 17 ?
N20 C40 1.315(12) . ?
N21 H21 0.8600 . ?
N21 C41 1.337(12) . ?
N21 C42 1.325(13) . ?
N22 Mn3 2.223(8) 17 ?
N22 N23 1.380(11) . ?
N22 C41 1.311(12) . ?
N23 C42 1.330(13) . ?
N24 C43 1.349(13) . ?
N24 C48 1.334(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.39(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.317(19) . ?
C3 C4 1.51(2) . ?
C3 C5 1.422(19) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.386(16) . ?
C6 C7 1.484(17) . ?
C8 C9 1.455(16) . ?
C10 C11 1.444(16) . ?
C11 C12 1.377(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.41(2) . ?
C13 C14 1.52(2) . ?
C13 C15 1.31(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.39(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.33(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.34(2) . ?
C19 C20 1.64(3) . ?
C19 C21 1.387(19) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9300 . ?
C21 C22 1.403(19) . ?
C22 C23 1.449(17) . ?
C24 C25 1.452(17) . ?
C26 C27 1.417(18) . ?
C27 C28 1.426(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.351(18) . ?
C29 C30 1.59(2) . ?
C29 C31 1.39(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.43(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.39(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.39(2) . ?
C35 C36 1.55(2) . ?
C35 C37 1.377(18) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.369(17) . ?
C38 C39 1.448(16) . ?
C40 C41 1.466(14) . ?
C42 C43 1.484(14) . ?
C43 C44 1.361(15) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(16) . ?
C45 C46 1.57(2) . ?
C45 C47 1.313(19) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.382(19) . ?
C48 H48 0.9300 . ?
C49 O1 1.280(15) . ?
C49 O2A 1.246(15) . ?
C49 O3A 1.276(16) . ?
C49 O1A 1.297(15) . ?
C49 O2 1.312(15) . ?
C49 O3 1.267(16) . ?
C50 O4 1.27(2) 3_665 ?
C50 O4 1.27(2) 2_655 ?
C50 O4 1.27(2) . ?
C50 O4A 1.300(19) 3_665 ?
C50 O4A 1.300(19) . ?
C50 O4A 1.300(19) 2_655 ?
C51 O6 1.191(17) 3_665 ?
C51 O6 1.191(18) 17 ?
C51 O6 1.191(17) 18_545 ?
C51 O6 1.191(17) 16_655 ?
C51 O6 1.191(17) 2_655 ?
O1 Mn3 2.267(14) 3_665 ?
O2A Mn2 2.245(13) 17 ?
O3A Mn1 2.246(14) 17 ?
O3A Mn2 2.225(15) 3_665 ?
O2 Mn1 2.134(15) 17 ?
O2 Mn2 2.182(14) 17 ?
O3 Mn2 2.210(15) 3_665 ?
O3 Mn3 2.195(14) 3_665 ?
O4A Mn3 2.279(16) 3_665 ?
Mn8 Cl5 2.370(14) . ?
Mn8 Cl6 2.393(7) 2_765 ?
Mn8 Cl6 2.392(7) 3_675 ?
Mn8 Cl6 2.392(7) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N25 C52 1.49(5) . ?
N25 C53 1.45(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N3 N4 Mn4 19.5(17) . . . 17 ?
Mn1 N3 N4 C7 -178.7(8) . . . . ?
Mn1 N3 C8 N2 178.1(7) . . . . ?
Mn1 N3 C8 C9 -5.0(11) . . . . ?
Mn1 N7 C9 N5 -176.4(7) . . . . ?
Mn1 N7 C9 C8 5.1(12) . . . . ?
Mn1 N15 C26 N13 -174.8(12) . . . . ?
Mn1 N15 C26 C27 5(3) . . . . ?
Mn2 N12 C24 N10 -177.9(7) . . . . ?
Mn2 N12 C24 C25 1.9(13) . . . . ?
Mn2 N14 N15 Mn1 2.2(11) . . . . ?
Mn2 N14 N15 C26 -175.1(8) . . . . ?
Mn2 N14 C25 N13 175.2(7) . . . . ?
Mn2 N14 C25 C24 -3.9(13) . . . . ?
Mn3 N11 N12 Mn2 1.0(11) . . . . ?
Mn3 N11 N12 C24 -177.6(7) . . . . ?
Mn3 N11 C23 N10 174.5(11) . . . . ?
Mn3 N11 C23 C22 -6(2) . . . . ?
Mn3 N20 C40 N19 -174.9(7) 17 . . . ?
Mn3 N20 C40 C41 11.1(11) 17 . . . ?
Mn3 N22 N23 Mn5 24.9(14) 17 . . . ?
Mn3 N22 N23 C42 -174.1(8) 17 . . . ?
Mn3 N22 C41 N21 174.8(6) 17 . . . ?
Mn3 N22 C41 C40 -7.6(11) 17 . . . ?
Mn4 N1 C1 C2 169.5(13) 17 . . . ?
Mn4 N1 C6 C5 -170.5(10) 17 . . . ?
Mn4 N1 C6 C7 9.0(13) 17 . . . ?
Mn4 N4 C7 N2 167.5(7) 17 . . . ?
Mn4 N4 C7 C6 -13.2(13) 17 . . . ?
Mn4 N6 N7 Mn1 -23.5(16) . . . . ?
Mn4 N6 N7 C9 157.9(8) . . . . ?
Mn4 N6 C10 N5 -163.8(7) . . . . ?
Mn4 N6 C10 C11 12.3(13) . . . . ?
Mn4 N8 C11 C10 -7.6(13) . . . . ?
Mn4 N8 C11 C12 170.9(10) . . . . ?
Mn4 N8 C16 C15 -170.7(12) . . . . ?
Mn4 N17 C33 C34 177.2(12) . . . . ?
Mn4 N17 C38 C37 -177.7(10) . . . . ?
Mn4 N17 C38 C39 3.4(13) . . . . ?
Mn4 N18 N20 Mn3 -30.2(14) . . . 17 ?
Mn4 N18 N20 C40 158.3(7) . . . . ?
Mn4 N18 C39 N19 -162.8(7) . . . . ?
Mn4 N18 C39 C38 13.2(13) . . . . ?
Mn5 N23 C42 N21 165.7(7) . . . . ?
Mn5 N23 C42 C43 -13.0(12) . . . . ?
Mn5 N24 C43 C42 1.2(12) . . . . ?
Mn5 N24 C43 C44 -177.2(9) . . . . ?
Mn5 N24 C48 C47 178.0(10) . . . . ?
Mn6 N13 C25 N14 -172.1(9) . . . . ?
Mn6 N13 C25 C24 7(2) . . . . ?
Mn6 N13 C26 N15 174.8(7) . . . . ?
Mn6 N13 C26 C27 -5.3(13) . . . . ?
Mn6 N16 C27 C26 1.1(14) . . . . ?
Mn6 N16 C27 C28 -177.0(9) . . . . ?
Mn6 N16 C32 C31 -176.6(11) . . . . ?
Mn7 N9 C17 C18 -178.6(13) . . . . ?
Mn7 N9 C22 C21 178.5(10) . . . . ?
Mn7 N9 C22 C23 1.0(14) . . . . ?
Mn7 N10 C23 N11 178.5(7) . . . . ?
Mn7 N10 C23 C22 -1.0(14) . . . . ?
Mn7 N10 C24 N12 -178.6(8) . . . . ?
Mn7 N10 C24 C25 2(2) . . . . ?
O6 O6 C51 O6 180.003(12) 3_665 . . 18_545 ?
O6 O6 C51 O6 -179.992(15) 17 . . 2_655 ?
O6 O6 C51 O6 -88(2) 3_665 . . 2_655 ?
O6 O6 C51 O6 -88(2) 18_545 . . 17 ?
O6 O6 C51 O6 179.992(9) 2_655 . . 17 ?
O6 O6 C51 O6 -92(2) 2_655 . . 18_545 ?
O6 O6 C51 O6 92(2) 18_545 . . 2_655 ?
O6 O6 C51 O6 88(2) 2_655 . . 3_665 ?
O6 O6 C51 O6 92(2) 3_665 . . 17 ?
O6 O6 C51 O6 180.00(3) 18_545 . . 3_665 ?
O6 O6 C51 O6 88(2) 17 . . 18_545 ?
O6 O6 C51 O6 -92(2) 17 . . 3_665 ?
N1 C1 C2 C3 2(3) . . . . ?
N1 C6 C7 N2 -178.2(11) . . . . ?
N1 C6 C7 N4 2.6(16) . . . . ?
N2 C8 C9 N5 -2(2) . . . . ?
N2 C8 C9 N7 176.2(10) . . . . ?
N3 N4 C7 N2 1.3(12) . . . . ?
N3 N4 C7 C6 -179.4(9) . . . . ?
N3 C8 C9 N5 -178.2(11) . . . . ?
N3 C8 C9 N7 -0.1(14) . . . . ?
N4 N3 C8 N2 -0.8(12) . . . . ?
N4 N3 C8 C9 176.1(9) . . . . ?
N5 C10 C11 N8 172.7(11) . . . . ?
N5 C10 C11 C12 -5.8(19) . . . . ?
N6 N7 C9 N5 2.5(12) . . . . ?
N6 N7 C9 C8 -176.0(9) . . . . ?
N6 C10 C11 N8 -2.9(16) . . . . ?
N6 C10 C11 C12 178.6(12) . . . . ?
N7 N6 C10 N5 1.5(12) . . . . ?
N7 N6 C10 C11 177.5(10) . . . . ?
N8 C11 C12 C13 -1(2) . . . . ?
N9 C17 C18 C19 0(3) . . . . ?
N9 C22 C23 N10 -0.1(17) . . . . ?
N9 C22 C23 N11 -179.4(12) . . . . ?
N10 C24 C25 N13 2(2) . . . . ?
N10 C24 C25 N14 -179.0(11) . . . . ?
N11 N12 C24 N10 1.0(12) . . . . ?
N11 N12 C24 C25 -179.2(9) . . . . ?
N12 N11 C23 N10 0.9(13) . . . . ?
N12 N11 C23 C22 -179.8(11) . . . . ?
N12 C24 C25 N13 -177.6(11) . . . . ?
N12 C24 C25 N14 1.3(14) . . . . ?
N13 C26 C27 N16 2.8(17) . . . . ?
N13 C26 C27 C28 -179.1(11) . . . . ?
N14 N15 C26 N13 0.0(13) . . . . ?
N14 N15 C26 C27 -179.9(12) . . . . ?
N15 N14 C25 N13 -1.4(13) . . . . ?
N15 N14 C25 C24 179.5(9) . . . . ?
N15 C26 C27 N16 -177.4(12) . . . . ?
N15 C26 C27 C28 1(2) . . . . ?
N16 C27 C28 C29 -4(2) . . . . ?
N17 C33 C34 C35 -1(3) . . . . ?
N17 C38 C39 N18 -11.0(16) . . . . ?
N17 C38 C39 N19 164.6(10) . . . . ?
N18 N20 C40 N19 -1.1(11) . . . . ?
N18 N20 C40 C41 -175.1(8) . . . . ?
N19 C40 C41 N21 2.0(18) . . . . ?
N19 C40 C41 N22 -175.1(10) . . . . ?
N20 N18 C39 N19 -1.1(11) . . . . ?
N20 N18 C39 C38 175.0(10) . . . . ?
N20 C40 C41 N21 175.0(9) . . . . ?
N20 C40 C41 N22 -2.2(13) . . . . ?
N21 C42 C43 N24 -170.9(10) . . . . ?
N21 C42 C43 C44 7.5(17) . . . . ?
N22 N23 C42 N21 0.2(11) . . . . ?
N22 N23 C42 C43 -178.4(8) . . . . ?
N23 N22 C41 N21 -1.6(11) . . . . ?
N23 N22 C41 C40 175.9(8) . . . . ?
N23 C42 C43 N24 7.5(14) . . . . ?
N23 C42 C43 C44 -174.1(10) . . . . ?
N24 C43 C44 C45 -1.5(18) . . . . ?
C1 N1 C6 C5 3(2) . . . . ?
C1 N1 C6 C7 -177.1(12) . . . . ?
C1 C2 C3 C4 -179.3(17) . . . . ?
C1 C2 C3 C5 -1(3) . . . . ?
C2 C3 C5 C6 0(2) . . . . ?
C3 C5 C6 N1 -2(2) . . . . ?
C3 C5 C6 C7 178.5(12) . . . . ?
C4 C3 C5 C6 179.1(15) . . . . ?
C5 C6 C7 N2 1.4(18) . . . . ?
C5 C6 C7 N4 -177.8(11) . . . . ?
C6 N1 C1 C2 -4(2) . . . . ?
C7 N2 C8 N3 1.5(12) . . . . ?
C7 N2 C8 C9 -174.9(11) . . . . ?
C8 N2 C7 N4 -1.7(12) . . . . ?
C8 N2 C7 C6 179.1(11) . . . . ?
C8 N3 N4 Mn4 -162.1(8) . . . 17 ?
C8 N3 N4 C7 -0.3(11) . . . . ?
C9 N5 C10 N6 0.0(12) . . . . ?
C9 N5 C10 C11 -175.9(11) . . . . ?
C10 N5 C9 N7 -1.6(12) . . . . ?
C10 N5 C9 C8 176.6(11) . . . . ?
C10 N6 N7 Mn1 176.2(8) . . . . ?
C10 N6 N7 C9 -2.3(11) . . . . ?
C10 C11 C12 C13 177.0(12) . . . . ?
C11 N8 C16 C15 0(2) . . . . ?
C11 C12 C13 C14 -176.7(15) . . . . ?
C11 C12 C13 C15 5(2) . . . . ?
C12 C13 C15 C16 -6(3) . . . . ?
C13 C15 C16 N8 4(3) . . . . ?
C14 C13 C15 C16 175.5(17) . . . . ?
C16 N8 C11 C10 -179.5(11) . . . . ?
C16 N8 C11 C12 -0.9(18) . . . . ?
C17 N9 C22 C21 -2.8(19) . . . . ?
C17 N9 C22 C23 179.8(12) . . . . ?
C17 C18 C19 C20 176(2) . . . . ?
C17 C18 C19 C21 -3(3) . . . . ?
C18 C19 C21 C22 3(3) . . . . ?
C19 C21 C22 N9 0(2) . . . . ?
C19 C21 C22 C23 177.5(14) . . . . ?
C20 C19 C21 C22 -175.9(17) . . . . ?
C21 C22 C23 N10 -177.5(12) . . . . ?
C21 C22 C23 N11 3(2) . . . . ?
C22 N9 C17 C18 3(2) . . . . ?
C23 N10 C24 N12 -0.5(12) . . . . ?
C23 N10 C24 C25 179.8(12) . . . . ?
C23 N11 N12 Mn2 177.5(8) . . . . ?
C23 N11 N12 C24 -1.1(12) . . . . ?
C24 N10 C23 N11 -0.2(13) . . . . ?
C24 N10 C23 C22 -179.7(10) . . . . ?
C25 N13 C26 N15 -0.7(12) . . . . ?
C25 N13 C26 C27 179.1(11) . . . . ?
C25 N14 N15 Mn1 178.2(7) . . . . ?
C25 N14 N15 C26 0.8(12) . . . . ?
C26 N13 C25 N14 1.3(12) . . . . ?
C26 N13 C25 C24 -179.8(12) . . . . ?
C26 C27 C28 C29 178.0(13) . . . . ?
C27 N16 C32 C31 7(2) . . . . ?
C27 C28 C29 C30 175.9(14) . . . . ?
C27 C28 C29 C31 1(2) . . . . ?
C28 C29 C31 C32 5(2) . . . . ?
C29 C31 C32 N16 -9(2) . . . . ?
C30 C29 C31 C32 -169.8(15) . . . . ?
C32 N16 C27 C26 178.1(13) . . . . ?
C32 N16 C27 C28 0(2) . . . . ?
C33 N17 C38 C37 0.6(19) . . . . ?
C33 N17 C38 C39 -178.3(12) . . . . ?
C33 C34 C35 C36 176.9(15) . . . . ?
C33 C34 C35 C37 3(2) . . . . ?
C34 C35 C37 C38 -3(2) . . . . ?
C35 C37 C38 N17 1(2) . . . . ?
C35 C37 C38 C39 -179.8(12) . . . . ?
C36 C35 C37 C38 -177.0(13) . . . . ?
C37 C38 C39 N18 170.1(11) . . . . ?
C37 C38 C39 N19 -14.3(18) . . . . ?
C38 N17 C33 C34 -1(2) . . . . ?
C39 N18 N20 Mn3 172.8(8) . . . 17 ?
C39 N18 N20 C40 1.2(10) . . . . ?
C39 N19 C40 N20 0.4(11) . . . . ?
C39 N19 C40 C41 173.6(10) . . . . ?
C40 N19 C39 N18 0.4(11) . . . . ?
C40 N19 C39 C38 -175.5(11) . . . . ?
C41 N21 C42 N23 -1.1(11) . . . . ?
C41 N21 C42 C43 177.4(10) . . . . ?
C41 N22 N23 Mn5 -160.1(8) . . . . ?
C41 N22 N23 C42 0.8(10) . . . . ?
C42 N21 C41 N22 1.7(11) . . . . ?
C42 N21 C41 C40 -175.5(10) . . . . ?
C42 C43 C44 C45 -179.8(11) . . . . ?
C43 N24 C48 C47 -3.9(18) . . . . ?
C43 C44 C45 C46 176.0(13) . . . . ?
C43 C44 C45 C47 -2(2) . . . . ?
C44 C45 C47 C48 2(2) . . . . ?
C45 C47 C48 N24 1(2) . . . . ?
C46 C45 C47 C48 -175.4(15) . . . . ?
C48 N24 C43 C42 -177.2(10) . . . . ?
C48 N24 C43 C44 4.4(16) . . . . ?
O1 C49 O2A Mn1 -16.3(15) . . . . ?
O1 C49 O2A Mn2 123.8(12) . . . 17 ?
O1 C49 O3A Mn1 162.6(9) . . . 17 ?
O1 C49 O3A Mn2 -59.9(16) . . . 3_665 ?
O2A C49 O1 Mn2 -57.2(16) . . . . ?
O2A C49 O1 Mn3 162.7(9) . . . 3_665 ?
O2A C49 O3A Mn1 -15.9(15) . . . 17 ?
O2A C49 O3A Mn2 121.5(13) . . . 3_665 ?
O3A C49 O1 Mn2 124.2(12) . . . . ?
O3A C49 O1 Mn3 -15.9(15) . . . 3_665 ?
O3A C49 O2A Mn1 162.2(10) . . . . ?
O3A C49 O2A Mn2 -57.7(17) . . . 17 ?
O4 C50 O4 Mn2 -64(3) 3_665 . . . ?
O4 C50 O4 Mn2 123.8(15) 2_655 . . . ?
O4 C50 O4 Mn3 -14(3) 2_655 . . . ?
O4 C50 O4 Mn3 159.0(9) 3_665 . . . ?
O1A C49 O2 Mn1 -160.0(9) . . . 17 ?
O1A C49 O2 Mn2 61.0(16) . . . 17 ?
O1A C49 O3 Mn2 -124.0(13) . . . 3_665 ?
O1A C49 O3 Mn3 19.7(16) . . . 3_665 ?
O2 C49 O1A Mn1 17.1(15) . . . . ?
O2 C49 O1A Mn2 -125.0(11) . . . . ?
O2 C49 O3 Mn2 55.9(18) . . . 3_665 ?
O2 C49 O3 Mn3 -160.5(9) . . . 3_665 ?
O3 C49 O1A Mn1 -163.1(10) . . . . ?
O3 C49 O1A Mn2 54.9(16) . . . . ?
O3 C49 O2 Mn1 20.2(15) . . . 17 ?
O3 C49 O2 Mn2 -118.9(13) . . . 17 ?
O4A C50 O4A Mn2 -114.7(16) 3_665 . . . ?
O4A C50 O4A Mn2 62(3) 2_655 . . . ?
O4A C50 O4A Mn3 19(2) 3_665 . . 3_665 ?
O4A C50 O4A Mn3 -164.2(11) 2_655 . . 3_665 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.275 69.8 5.6 ?
2 0.000 0.000 0.500 383.0 54.8 ?
3 0.000 0.000 0.725 69.8 0.0 ?
4 0.167 0.333 0.833 103.8 18.3 ?
5 0.000 0.500 0.500 103.8 18.3 ?
6 -0.167 0.667 0.167 103.8 18.3 ?
7 0.167 0.833 0.833 103.8 18.3 ?
8 0.333 0.667 0.167 383.0 54.8 ?
9 0.333 0.167 0.167 103.8 18.3 ?
10 0.333 0.667 0.942 69.8 5.6 ?
11 0.333 0.667 0.392 69.8 0.0 ?
12 0.500 1.000 0.500 103.8 18.3 ?
13 0.500 0.500 0.500 103.8 18.3 ?
14 0.667 0.333 0.833 383.0 54.8 ?
15 0.667 0.833 0.833 103.8 18.3 ?
16 0.667 0.333 0.608 69.8 5.6 ?
17 0.667 0.333 0.058 69.8 0.0 ?
18 0.833 0.167 0.167 103.8 18.2 ?
