#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/30/7213021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213021
loop_
_publ_author_name
'Svenstrup, Niels'
'Bøgevig, Anders'
'Hazell, Rita G.'
'Jørgensen, Karl Anker'
_publ_contact_author
;
Karl Anker Jorgensen
;
_publ_section_title
;
 Enantioselective α-amination of ketones mediated by chiral
 nitridomanganese(V) complexes using ammonia as the terminal nitrogen
 source
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1559
_journal_paper_doi               10.1039/a900358d
_journal_year                    1999
_chemical_formula_sum            'C38 H42 Mn N3 O2'
_chemical_formula_weight         627.72
_chemical_name_systematic        ?
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                88.543(1)
_cell_angle_beta                 76.608(1)
_cell_angle_gamma                77.637(1)
_cell_formula_units_Z            2
_cell_length_a                   10.2919(8)
_cell_length_b                   12.0062(9)
_cell_length_c                   14.139(1)
_cell_measurement_reflns_used    4475
_cell_measurement_temperature    120
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     1659.7(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;                                  
      ORTEP-III (Burnett & Johnson, 1996), KRYSTAL                    
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS(1962), KRYSTAL'
_computing_structure_solution
;                                  
     SIR97 (Cascarano et al., 1996),KRYSTAL(Hazell,1995)              
;
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6542
_diffrn_reflns_reduction_process 6542
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .06
_refine_diff_density_max         0.52(8)
_refine_diff_density_min         -0.60(8)
_refine_ls_abs_structure_details
;                                  
Reversed structure gave significantly worse R
;
_refine_ls_extinction_coef       0(15)
_refine_ls_extinction_method
;                                  
B-C type 1                         
Lorentzian isotropic (1974)B-C
;
_refine_ls_goodness_of_fit_obs   2.79
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    487
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.070
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[σcs(F²)+F²]^1/2^-|F|}²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          4697
_reflns_number_total             5284
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            900358dsup1.cif
_cod_data_source_block           2e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/{[\s~cs~(F^2^)+F^2^]^1/2^-|F|}^2^ ' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/{[\s~cs~(F^2^)+F^2^]^1/2^-|F|}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

'_atom_site_thermal_displace_type' value 'Uij' was replaced with the
value 'Uani' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'
(88 times).

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_formula_sum        C38H42N3O2Mn
_cod_database_code               7213021
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Mn 0.9008 0.7198 0.5014 0.0180(4) Uani 1.000
O(1) 1.0549(6) 0.7280(4) 0.3981(4) 0.0189(3) Uani 1.000
O(2) 0.8419(6) 0.6456(4) 0.4049(4) 0.0195(3) Uani 1.000
N(1) 1.0105(6) 0.7278(4) 0.5954(5) 0.0179(3) Uani 1.000
N(2) 0.8159(6) 0.6242(4) 0.6011(4) 0.0184(3) Uani 1.000
N 0.8000(6) 0.8365(5) 0.5179(4) 0.0189(3) Uani 1.000
C(1) 1.1560(9) 0.7770(6) 0.4024(6) 0.0194(3) Uani 1.000
C(2) 1.2366(9) 0.8076(6) 0.3130(6) 0.0221(3) Uani 1.000
C(3) 1.3449(9) 0.8618(6) 0.3216(7) 0.0236(4) Uani 1.000
C(4) 1.3770(9) 0.8847(6) 0.4052(7) 0.0230(5) Uani 1.000
C(5) 1.3030(9) 0.8515(6) 0.4913(6) 0.0210(4) Uani 1.000
C(6) 1.1941(9) 0.7970(6) 0.4891(6) 0.0191(3) Uani 1.000
C(7) 1.1213(8) 0.7648(6) 0.5823(6) 0.0186(3) Uani 1.000
C(8) 0.9398(7) 0.7078(5) 0.6972(5) 0.0193(3) Uani 1.000
C(9) 0.8711(7) 0.6060(5) 0.6895(5) 0.0194(3) Uani 1.000
C(10) 0.7116(7) 0.5837(5) 0.5937(5) 0.0195(3) Uani 1.000
C(11) 0.6563(8) 0.5864(6) 0.5116(6) 0.0204(3) Uani 1.000
C(12) 0.5284(8) 0.5498(6) 0.5266(7) 0.0228(4) Uani 1.000
C(13) 0.4720(9) 0.5396(7) 0.4488(7) 0.0253(4) Uani 1.000
C(14) 0.5413(9) 0.5631(7) 0.3563(7) 0.0259(4) Uani 1.000
C(15) 0.6706(9) 0.5931(7) 0.3381(7) 0.0237(3) Uani 1.000
C(16) 0.7251(9) 0.6112(7) 0.4173(7) 0.0207(3) Uani 1.000
C(17) 1.2077(9) 0.7859(7) 0.2146(7) 0.0249(4) Uani 1.000
C(18) 1.2190(9) 0.6594(6) 0.1995(6) 0.0264(16) Uani 1.000
C(19) 1.0610(9) 0.8518(7) 0.2134(6) 0.0265(11) Uani 1.000
C(20) 1.3043(9) 0.8283(7) 0.1307(7) 0.0307(14) Uani 1.000
C(21) 1.4909(9) 0.9458(6) 0.4056(6) 0.0263(6) Uani 1.000
C(22) 1.0239(8) 0.6913(6) 0.7733(6) 0.0217(3) Uani 1.000
C(23) 1.0000(8) 0.7732(6) 0.8439(5) 0.0269(10) Uani 1.000
C(24) 1.0742(9) 0.7604(7) 0.9149(6) 0.0310(11) Uani 1.000
C(25) 1.1752(9) 0.6633(7) 0.9148(7) 0.0297(7) Uani 1.000
C(26) 1.2003(8) 0.5794(6) 0.8430(5) 0.0292(10) Uani 1.000
C(27) 1.1241(8) 0.5943(6) 0.7737(6) 0.0253(10) Uani 1.000
C(28) 0.7655(9) 0.5939(7) 0.7812(7) 0.0221(3) Uani 1.000
C(29) 0.6541(7) 0.6821(6) 0.8156(5) 0.0262(7) Uani 1.000
C(30) 0.5552(8) 0.6686(6) 0.8971(5) 0.0302(7) Uani 1.000
C(31) 0.5631(8) 0.5664(7) 0.9449(6) 0.0306(6) Uani 1.000
C(32) 0.6715(8) 0.4784(6) 0.9124(6) 0.0319(8) Uani 1.000
C(33) 0.7743(8) 0.4906(6) 0.8282(5) 0.0278(8) Uani 1.000
C(34) 0.3398(9) 0.5014(7) 0.4615(7) 0.0290(6) Uani 1.000
C(35) 0.7428(9) 0.6181(6) 0.2327(6) 0.0265(4) Uani 1.000
C(36) 0.7491(10) 0.7468(7) 0.2232(6) 0.0364(16) Uani 1.000
C(37) 0.8874(9) 0.5451(7) 0.2078(6) 0.0364(11) Uani 1.000
C(38) 0.6698(10) 0.5900(7) 0.1565(7) 0.0415(18) Uani 1.000
Mn' 0.9553(1) 1.1073(1) 0.7037(1) 0.0180(4) Uani 0.880(2)
O(2') 0.7999(6) 1.1062(4) 0.8077(4) 0.0189(3) Uani 1.000
O(1') 1.0230(6) 1.1778(4) 0.7950(4) 0.0195(3) Uani 1.000
N(2') 0.8340(7) 1.1292(4) 0.6121(5) 0.0179(3) Uani 1.000
N(1') 1.0674(6) 1.1742(4) 0.5966(4) 0.0184(3) Uani 1.000
N' 1.0270(7) 0.9810(5) 0.6900(5) 0.0189(3) Uani 0.880(2)
C(16') 0.6939(9) 1.0582(6) 0.8056(6) 0.0195(3) Uani 1.000
C(15') 0.6085(9) 1.0295(7) 0.8937(6) 0.0221(3) Uani 1.000
C(14') 0.5030(9) 0.9803(7) 0.8877(7) 0.0236(4) Uani 1.000
C(13') 0.4684(9) 0.9617(6) 0.7955(6) 0.0229(4) Uani 1.000
C(12') 0.5476(9) 0.9934(6) 0.7155(6) 0.0208(4) Uani 1.000
C(11') 0.6629(9) 1.0418(6) 0.7136(6) 0.0190(3) Uani 1.000
C(10') 0.7240(8) 1.0862(6) 0.6277(6) 0.0185(3) Uani 1.000
C(9') 0.8771(7) 1.1920(5) 0.5238(5) 0.0192(3) Uani 1.000
C(8') 1.0332(7) 1.1637(6) 0.5017(5) 0.0195(3) Uani 1.000
C(7') 1.1768(7) 1.2121(5) 0.6009(5) 0.0196(3) Uani 1.000
C(6') 1.2193(8) 1.2306(6) 0.6871(6) 0.0205(3) Uani 1.000
C(5') 1.3425(8) 1.2686(6) 0.6772(6) 0.0229(4) Uani 1.000
C(4') 1.3868(9) 1.2914(7) 0.7547(7) 0.0253(5) Uani 1.000
C(3') 1.3045(9) 1.2769(7) 0.8471(7) 0.0258(4) Uani 1.000
C(2') 1.1862(9) 1.2394(7) 0.8664(7) 0.0238(3) Uani 1.000
C(1') 1.1389(9) 1.2147(7) 0.7808(6) 0.0206(3) Uani 1.000
C(35') 0.6359(9) 1.0560(7) 0.9919(6) 0.0249(4) Uani 1.000
C(36') 0.6175(9) 1.1874(6) 1.0034(6) 0.0254(4) Uani 1.000
C(37') 0.7760(9) 0.9970(6) 1.0029(6) 0.0256(4) Uani 1.000
C(38') 0.5323(9) 1.0184(7) 1.0780(7) 0.0298(6) Uani 1.000
C(34') 0.3466(8) 0.9100(6) 0.7935(7) 0.0260(6) Uani 1.000
C(28') 0.8156(8) 1.1778(6) 0.4407(5) 0.0216(3) Uani 1.000
C(29') 0.8408(8) 1.0739(6) 0.3886(5) 0.0232(4) Uani 1.000
C(30') 0.7835(9) 1.0648(7) 0.3131(6) 0.0272(6) Uani 1.000
C(31') 0.6979(9) 1.1576(7) 0.2843(7) 0.0297(7) Uani 1.000
C(32') 0.6677(8) 1.2613(6) 0.3322(6) 0.0279(6) Uani 1.000
C(33') 0.7287(8) 1.2707(6) 0.4111(6) 0.0238(4) Uani 1.000
C(22') 1.1010(9) 1.2308(7) 0.4206(7) 0.0222(3) Uani 1.000
C(23') 1.2038(8) 1.1774(6) 0.3456(5) 0.0251(4) Uani 1.000
C(24') 1.2680(8) 1.2426(6) 0.2730(6) 0.0292(6) Uani 1.000
C(25') 1.2258(8) 1.3589(6) 0.2735(6) 0.0305(6) Uani 1.000
C(26') 1.1199(7) 1.4138(6) 0.3484(5) 0.0277(5) Uani 1.000
C(27') 1.0574(7) 1.3503(6) 0.4217(5) 0.0235(4) Uani 1.000
C(21') 1.5197(9) 1.3351(7) 0.7447(7) 0.0293(6) Uani 1.000
C(17') 1.1024(9) 1.2326(6) 0.9674(6) 0.0263(4) Uani 1.000
C(18') 1.0972(9) 1.1091(6) 0.9902(6) 0.0266(4) Uani 1.000
C(19') 0.9562(9) 1.3057(6) 0.9827(6) 0.0261(4) Uani 1.000
C(20') 1.1693(9) 1.2719(6) 1.0459(6) 0.0318(6) Uani 1.000
Mn" 0.9077(9) 1.1865(9) 0.7022(6) 0.0191 Uiso 0.120(2)
N" 0.8452(43) 1.2987(34) 0.7115(32) 0.0196 Uiso 0.120(2)
H(3) 1.399 0.884 0.263 0.028 Uiso 1.
H(5) 1.324 0.865 0.551 0.026 Uiso 1.
H(7) 1.158 0.771 0.637 0.023 Uiso 1.
H(8) 0.868 0.773 0.717 0.024 Uiso 1.
H(9) 0.940 0.538 0.680 0.024 Uiso 1.
H(10) 0.668 0.548 0.650 0.024 Uiso 1.
H(12) 0.483 0.533 0.590 0.028 Uiso 1.
H(14) 0.500 0.559 0.303 0.033 Uiso 1.
H(23) 0.931 0.840 0.844 0.033 Uiso 1.
H(24) 1.056 0.818 0.964 0.039 Uiso 1.
H(25) 1.227 0.654 0.963 0.038 Uiso 1.
H(26) 1.269 0.512 0.842 0.037 Uiso 1.
H(27) 1.141 0.537 0.725 0.032 Uiso 1.
H(29) 0.646 0.752 0.783 0.031 Uiso 1.
H(30) 0.481 0.730 0.921 0.035 Uiso 1.
H(31) 0.493 0.558 1.000 0.037 Uiso 1.
H(32) 0.679 0.409 0.946 0.039 Uiso 1.
H(33) 0.848 0.428 0.804 0.034 Uiso 1.
H(18a) 1.205(2) 0.647(1) 0.137(1) 0.032 Uiso 1.
H(18b) 1.152(2) 0.635(1) 0.248(1) 0.032 Uiso 1.
H(18c) 1.308(1) 0.620(1) 0.204(2) 0.032 Uiso 1.
H(19a) 1.039(1) 0.832(1) 0.155(1) 0.032 Uiso 1.
H(19b) 1.058(1) 0.931(1) 0.216(1) 0.032 Uiso 1.
H(19c) 0.999(1) 0.831(1) 0.268(1) 0.032 Uiso 1.
H(20a) 1.395(1) 0.790(1) 0.130(1) 0.037 Uiso 1.
H(20b) 1.295(2) 0.908(1) 0.139(1) 0.037 Uiso 1.
H(20c) 1.282(1) 0.813(2) 0.072(1) 0.037 Uiso 1.
H(21a) 1.575(1) 0.892(1) 0.394(1) 0.032 Uiso 1.
H(21b) 1.475(1) 0.983(1) 0.467(1) 0.032 Uiso 1.
H(21c) 1.493(1) 1.001(1) 0.356(1) 0.032 Uiso 1.
H(34a) 0.288(1) 0.518(2) 0.526(1) 0.037 Uiso 1.
H(34b) 0.359(1) 0.422(1) 0.449(1) 0.037 Uiso 1.
H(34c) 0.290(1) 0.541(1) 0.417(1) 0.037 Uiso 1.
H(36a) 0.797(2) 0.759(1) 0.159(1) 0.044 Uiso 1.
H(36b) 0.795(2) 0.766(1) 0.269(1) 0.044 Uiso 1.
H(36c) 0.659(1) 0.792(1) 0.235(2) 0.044 Uiso 1.
H(37a) 0.927(1) 0.553(2) 0.141(1) 0.042 Uiso 1.
H(37b) 0.883(1) 0.468(1) 0.221(2) 0.042 Uiso 1.
H(37c) 0.940(1) 0.571(1) 0.246(1) 0.042 Uiso 1.
H(38a) 0.728(1) 0.592(2) 0.094(1) 0.054 Uiso 1.
H(38b) 0.587(1) 0.645(1) 0.162(1) 0.054 Uiso 1.
H(38c) 0.651(2) 0.516(1) 0.168(1) 0.054 Uiso 1.
H(14') 0.450 0.957 0.946 0.028 Uiso 1.
H(12') 0.526 0.983 0.655 0.025 Uiso 1.
H(10') 0.682 1.086 0.575 0.023 Uiso 1.
H(9') 0.849 1.271 0.542 0.024 Uiso 1.
H(8') 1.062 1.086 0.482 0.024 Uiso 1.
H(7') 1.233 1.229 0.541 0.024 Uiso 1.
H(5') 1.395 1.278 0.614 0.029 Uiso 1.
H(3') 1.336 1.296 0.902 0.033 Uiso 1.
H(29') 0.899 1.009 0.407 0.029 Uiso 1.
H(30') 0.802 0.994 0.279 0.034 Uiso 1.
H(31') 0.659 1.150 0.231 0.038 Uiso 1.
H(32') 0.608 1.325 0.313 0.036 Uiso 1.
H(33') 0.710 1.342 0.444 0.030 Uiso 1.
H(23') 1.232 1.097 0.343 0.030 Uiso 1.
H(24') 1.342 1.206 0.223 0.036 Uiso 1.
H(25') 1.269 1.402 0.223 0.038 Uiso 1.
H(26') 1.091 1.494 0.349 0.035 Uiso 1.
H(27')) 0.985 1.388 0.473 0.029 Uiso 1.
H(36a') 0.638(2) 1.204(1) 1.063(1) 0.030 Uiso 1.
H(36b') 0.525(1) 1.223(1) 1.004(2) 0.030 Uiso 1.
H(36c') 0.678(2) 1.214(1) 0.950(1) 0.030 Uiso 1.
H(37a') 0.787(1) 1.018(1) 1.064(1) 0.031 Uiso 1.
H(37b') 0.843(1) 1.020(1) 0.952(1) 0.031 Uiso 1.
H(37c') 0.784(1) 0.917(1) 0.999(1) 0.031 Uiso 1.
H(38a') 0.553(1) 1.036(2) 1.137(1) 0.036 Uiso 1.
H(38b') 0.539(2) 0.939(1) 1.072(1) 0.036 Uiso 1.
H(38c') 0.443(1) 1.058(1) 1.076(1) 0.036 Uiso 1.
H(18a') 1.036(2) 1.106(1) 1.051(1) 0.033 Uiso 1.
H(18b') 1.186(1) 1.068(1) 0.992(2) 0.033 Uiso 1.
H(18c') 1.067(2) 1.077(1) 0.941(1) 0.033 Uiso 1.
H(19a') 0.906(1) 1.295(1) 1.047(1) 0.032 Uiso 1.
H(19b') 0.913(1) 1.283(1) 0.936(1) 0.032 Uiso 1.
H(19c') 0.961(1) 1.384(1) 0.975(1) 0.032 Uiso 1.
H(20a') 1.122(1) 1.254(2) 1.108(1) 0.040 Uiso 1.
H(20b') 1.164(2) 1.352(1) 1.042(1) 0.040 Uiso 1.
H(20c') 1.262(1) 1.233(1) 1.034(1) 0.040 Uiso 1.
H(34a') 0.379(1) 0.837(1) 0.762(1) 0.032 Uiso 1.
H(34b') 0.289(1) 0.958(1) 0.759(1) 0.032 Uiso 1.
H(34c') 0.298(1) 0.903(2) 0.858(1) 0.032 Uiso 1.
H(21a') 1.582(1) 1.282(1) 0.773(1) 0.037 Uiso 1.
H(21b') 1.499(1) 1.407(1) 0.778(1) 0.037 Uiso 1.
H(21c') 1.559(1) 1.343(2) 0.678(1) 0.037 Uiso 1.
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Mn N 110.0(3)
O(2) Mn N 103.3(3)
N(1) Mn N 101.9(3)
N(2) Mn N 103.8(3)
O(1) Mn O(2) 84.4(2)
O(1) Mn N(1) 89.7(3)
O(1) Mn N(2) 146.1(2)
O(2) Mn N(1) 154.7(2)
O(2) Mn N(2) 89.5(2)
N(1) Mn N(2) 81.8(2)
Mn O(1) C(1) 126.4(5)
Mn O(2) C(16) 126.2(5)
C(7) N(1) C(8) 118.0(6)
Mn N(1) C(7) 127.8(6)
Mn N(1) C(8) 113.2(4)
C(9) N(2) C(10) 120.8(6)
Mn N(2) C(10) 122.4(5)
Mn N(2) C(9) 116.8(4)
O(1') Mn' N' 109.6(3)
O(2') Mn' N' 103.1(3)
N(1') Mn' N' 101.2(3)
N(2') Mn' N' 104.2(3)
O(2') Mn' O(1') 85.7(2)
O(1') Mn' N(1') 90.7(2)
O(1') Mn' N(2') 146.2(2)
O(2') Mn' N(1') 155.3(2)
O(2') Mn' N(2') 89.0(3)
N(2') Mn' N(1') 80.5(3)
N(2') Mn" N(1') 84.4(4)
O(1') Mn" N(2') 155.2(7)
O(2') Mn" N(2') 90.0(4)
O(1') Mn" N(1') 89.7(4)
O(2') Mn" N(1') 146.8(7)
O(2') Mn" O(1') 81.8(4)
N(2') Mn" N" 104.1(19)
N(1') Mn" N" 106.3(18)
O(1') Mn" N" 100.7(19)
O(2') Mn" N" 106.8(19)
Mn' O(2') C(16') 126.5(5)
Mn' O(1') C(1') 128.4(5)
C(10') N(2') C(9') 122.2(7)
Mn' N(2') C(10') 121.6(5)
Mn' N(2') C(9') 116.1(4)
C(8') N(1') C(7') 119.9(6)
Mn' N(1') C(7') 125.4(5)
Mn' N(1') C(8') 114.1(4)
O(2') C(16') C(15') 120.7(8)
O(2') C(16') C(11') 118.9(8)
C(15') C(16') C(11') 120.2(8)
C(15') C(16') C(11') 120.2(8)
O(1) C(1) C(6) 124.4(8)
O(1) C(1) C(2) 117.8(8)
C(2) C(1) C(6) 117.8(8)
C(1) C(2) C(3) 115.7(8)
C(3) C(2) C(17) 122.1(8)
C(1) C(2) C(17) 122.2(8)
C(2) C(3) C(4) 126.0(8)
C(3) C(4) C(5) 118.5(8)
C(3) C(4) C(21) 121.4(8)
C(5) C(4) C(2) 120.1(8)
C(4) C(5) C(6) 119.0(8)
C(1) C(6) C(5) 122.9(8)
C(1) C(6) C(7) 121.4(8)
C(5) C(6) C(7) 115.7(8)
N(1) C(7) C(6) 124.0(8)
N(1) C(8) C(22) 117.6(6)
N(1) C(8) C(9) 105.4(5)
C(9) C(8) C(22) 112.9(6)
N(2) C(9) C(28) 114.1(6)
N(2) C(9) C(8) 106.2(5)
C(8) C(9) C(28) 112.1(6)
N(2) C(10) C(11) 126.7(7)
C(10) C(11) C(16) 123.6(7)
C(10) C(11) C(12) 115.5(7)
C(12) C(11) C(16) 120.5(8)
C(11) C(12) C(13) 120.0(9)
C(12) C(13) C(14) 118.9(9)
C(12) C(13) C(34) 121.4(9)
C(14) C(13) C(34) 119.6(8)
C(13) C(14) C(15) 122.6(9)
C(14) C(15) C(16) 118.9(8)
C(16) C(15) C(35) 120.7(8)
C(14) C(15) C(35) 120.0(8)
O(2) C(16) C(15) 121.6(8)
O(2) C(16) C(11) 119.7(8)
C(11) C(16) C(15) 118.6(8)
C(18) C(17) C(20) 109.1(7)
C(2) C(17) C(20) 112.5(7)
C(19) C(17) C(20) 107.0(7)
C(2) C(17) C(18) 109.7(7)
C(18) C(17) C(19) 109.7(7)
C(2) C(17) C(19) 108.7(7)
C(23) C(22) C(27) 118.7(7)
C(8) C(22) C(23) 119.7(7)
C(8) C(22) C(27) 121.6(6)
C(22) C(23) C(24) 121.1(7)
C(23) C(24) C(25) 120.0(7)
C(24) C(25) C(26) 119.3(8)
C(25) C(26) C(27) 119.3(7)
C(22) C(27) C(26) 121.5(7)
C(29) C(28) C(33) 119.0(7)
C(9) C(28) C(33) 119.9(7)
C(9) C(28) C(29) 121.0(7)
C(28) C(29) C(30) 120.5(7)
C(29) C(30) C(31) 121.0(7)
C(30) C(31) C(32) 119.5(7)
C(31) C(32) C(33) 120.3(7)
C(28) C(33) C(32) 119.6(7)
C(37) C(35) C(38) 107.3(7)
C(15) C(35) C(38) 112.9(7)
C(36) C(35) C(38) 107.3(7)
C(15) C(35) C(37) 109.2(7)
C(36) C(35) C(37) 109.4(7)
C(15) C(35) C(36) 110.7(7)
C(10') N(2') C(9') 122.2(7)
C(8') N(1') C(7') 119.9(6)
O(2') C(16') C(15') 120.7(8)
O(2') C(16') C(11') 118.9(8)
C(15') C(16') C(11') 120.2(8)
C(16') C(15') C(14') 118.5(8)
C(14') C(15') C(35') 121.7(8)
C(16') C(15') C(35') 119.8(8)
C(15') C(14') C(13') 122.9(8)
C(14') C(13') C(12') 116.6(8)
C(12') C(13') C(34') 122.8(8)
C(14') C(13') C(34') 120.6(8)
C(13') C(12') C(11') 124.9(9)
C(12') C(11') C(10') 118.7(8)
C(16') C(11') C(10') 123.6(7)
C(16') C(11') C(12') 116.8(8)
N(2') C(10') C(11') 126.7(8)
N(2') C(9') C(28') 116.7(5)
N(2') C(9') C(8') 105.1(5)
C(8') C(9') C(28') 115.6(6)
N(1') C(8') C(22') 115.7(6)
N(1') C(8') C(9') 104.9(5)
C(9') C(8') C(22') 114.6(6)
N(1') C(7') C(6') 126.0(7)
C(5') C(6') C(1') 120.6(8)
C(7') C(6') C(1') 121.4(7)
C(7') C(6') C(5') 118.0(7)
C(6') C(5') C(4') 121.5(8)
C(5') C(4') C(3') 117.1(8)
C(5') C(4') C(21') 121.9(9)
C(3') C(4') C(21') 121.0(8)
C(4') C(3') C(2') 127.1(9)
C(3') C(2') C(1') 115.2(9)
C(3') C(2') C(17') 123.1(8)
C(1') C(2') C(17') 121.6(8)
O(1') C(1') C(6') 123.5(8)
O(1') C(1') C(2') 118.1(8)
C(6') C(1') C(2') 118.5(8)
C(15') C(35') C(37') 113.0(7)
C(37') C(35') C(38') 106.5(7)
C(36') C(35') C(37') 109.9(7)
C(15') C(35') C(38') 111.6(7)
C(15') C(35') C(36') 108.7(7)
C(36') C(35') C(38') 106.9(7)
C(29') C(28') C(33') 117.1(7)
C(9') C(28') C(33') 119.5(6)
C(9') C(28') C(29') 123.3(7)
C(28') C(29') C(30') 121.4(7)
C(29') C(30') C(31') 120.9(7)
C(30') C(31') C(32') 120.9(8)
C(31') C(32') C(33') 118.1(7)
C(28') C(33') C(32') 121.6(7)
C(23') C(22') C(27') 119.4(7)
C(8') C(22') C(23') 121.2(7)
C(8') C(22') C(27') 119.4(7)
C(22') C(23') C(24') 119.7(7)
C(23') C(24') C(25') 121.1(7)
C(24') C(25') C(26') 119.6(7)
C(25') C(26') C(27') 119.8(7)
C(22') C(27') C(26') 120.3(7)
C(2') C(17') C(18') 109.7(6)
C(2') C(17') C(19') 112.7(7)
C(2') C(17') C(20') 111.9(7)
C(18') C(17') C(19') 110.0(7)
C(18') C(17') C(20') 104.8(6)
C(19') C(17') C(20') 107.6(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn N 1.541(6)
Mn O(1) 1.909(6)
Mn O(2) 1.923(6)
Mn N(1) 1.949(6)
Mn N(2) 1.961(6)
O(1) C(1) 1.314(9)
O(2) C(16) 1.325(9)
N(1) C(7) 1.283(9)
N(1) C(8) 1.494(9)
N(2) C(10) 1.296(8)
N(2) C(9) 1.482(9)
Mn' N' 1.533(7)
Mn' O(1') 1.896(5)
Mn' O(2') 1.907(6)
Mn' N(1') 1.948(6)
Mn' N(2') 1.974(7)
Mn' Mn" 0.975(10)
N(2') Mn" 1.842(10)
N(1') Mn" 1.929(10)
O(1') Mn" 1.949(10)
O(2') Mn" 2.000(10)
Mn" N" 1.357(42)
O(2') C(16') 1.345(9)
O(1') C(1') 1.330(9)
N(2') C(10') 1.313(10)
N(2') C(9') 1.470(8)
N(1') C(7') 1.315(8)
N(1') C(8') 1.479(9)
C(16') C(15') 1.430(12)
C(16') C(11') 1.436(12)
O(1) C(1) 1.314(9)
C(1) C(6) 1.410(12)
C(1) C(2) 1.429(12)
C(2) C(3) 1.435(11)
C(2) C(17) 1.528(12)
C(3) C(4) 1.348(12)
C(4) C(5) 1.378(11)
C(4) C(21) 1.512(11)
C(5) C(6) 1.420(11)
C(6) C(7) 1.446(11)
N(1) C(7) 1.283(9)
N(1) C(8) 1.494(9)
C(8) C(22) 1.514(10)
C(8) C(9) 1.556(8)
N(2) C(9) 1.482(9)
C(9) C(28) 1.512(11)
N(2) C(10) 1.296(8)
C(10) C(11) 1.403(11)
C(11) C(16) 1.415(12)
C(11) C(12) 1.444(11)
C(12) C(13) 1.376(13)
C(13) C(14) 1.391(12)
C(13) C(34) 1.497(12)
C(14) C(15) 1.418(12)
C(15) C(16) 1.403(12)
C(15) C(35) 1.556(12)
O(2) C(16) 1.325(9)
C(17) C(20) 1.515(12)
C(17) C(18) 1.515(11)
C(17) C(19) 1.550(12)
C(22) C(23) 1.362(9)
C(22) C(27) 1.381(10)
C(23) C(24) 1.383(11)
C(24) C(25) 1.385(11)
C(25) C(26) 1.389(11)
C(26) C(27) 1.376(11)
C(28) C(33) 1.388(10)
C(28) C(29) 1.386(10)
C(29) C(30) 1.381(10)
C(30) C(31) 1.381(10)
C(31) C(32) 1.362(11)
C(32) C(33) 1.426(10)
C(35) C(38) 1.530(12)
C(35) C(37) 1.523(12)
C(35) C(36) 1.562(11)
O(2') C(16') 1.345(9)
O(1') C(1') 1.330(9)
N(2') C(10') 1.313(10)
N(2') C(9') 1.470(8)
N(1') C(7') 1.315(8)
N(1') C(8') 1.479(9)
C(16') C(15') 1.430(12)
C(16') C(11') 1.436(12)
C(15') C(14') 1.361(11)
C(15') C(35') 1.533(12)
C(14') C(13') 1.464(12)
C(13') C(12') 1.331(11)
C(13') C(34') 1.519(11)
C(12') C(11') 1.424(11)
C(11') C(10') 1.382(11)
C(9') C(28') 1.488(10)
C(9') C(8') 1.528(9)
C(8') C(22') 1.507(10)
C(7') C(6') 1.424(11)
C(6') C(1') 1.422(12)
C(6') C(5') 1.413(10)
C(5') C(4') 1.336(12)
C(4') C(3') 1.412(13)
C(4') C(21') 1.542(12)
C(3') C(2') 1.355(12)
C(2') C(1') 1.464(12)
C(2') C(17') 1.497(12)
C(35') C(37') 1.506(12)
C(35') C(38') 1.549(12)
C(35') C(36') 1.556(11)
C(28') C(33') 1.394(10)
C(28') C(29') 1.408(9)
C(29') C(30') 1.351(10)
C(30') C(31') 1.381(12)
C(31') C(32') 1.373(11)
C(32') C(33') 1.418(11)
C(22') C(23') 1.371(11)
C(22') C(27') 1.409(10)
C(23') C(24') 1.404(9)
C(24') C(25') 1.370(10)
C(25') C(26') 1.393(10)
C(26') C(27') 1.389(9)
C(17') C(18') 1.518(10)
C(17') C(19') 1.542(12)
C(17') C(20') 1.564(12)
