#------------------------------------------------------------------------------
#$Date: 2019-11-02 04:53:58 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/73/4127352.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_4127352
loop_
_publ_author_name
'Freitag, Frederik'
'Irrgang, Torsten'
'Kempe, Rhett'
_publ_section_title
;
 Mechanistic Studies of Hydride Transfer to Imines from a Highly Active
 and Chemoselective Manganate Catalyst.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11677
_journal_page_last               11685
_journal_paper_doi               10.1021/jacs.9b05024
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'0.25(C93 H147 K3 Mn3 N15 O12 P6), 0.25(C4 H8 O)'
_chemical_formula_sum            'C24.25 H38.75 K0.75 Mn0.75 N3.75 O3.25 P1.5'
_chemical_formula_weight         551.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-02-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.840(3)
_cell_length_b                   45.110(9)
_cell_length_c                   20.490(4)
_cell_measurement_reflns_used    39500
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      1.35
_cell_volume                     11782(4)
_computing_cell_refinement       stoe-xarea
_computing_data_collection       stoe-xarea
_computing_data_reduction        stoe-xarea
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            84619
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.662
_diffrn_reflns_theta_min         1.098
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9830
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         28052
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.002
_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          0.2702
_refine_ls_wR_factor_ref         0.3280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15175
_reflns_number_total             28052
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05024_si_002.cif
_cod_data_source_block           sv493_1a1_m_p2(1)n_sx
_cod_original_formula_sum
'C24.25 H38.75 K0.75 Mn0.75 N3.75 O3.25 P1.50'
_cod_database_code               4127352
_shelx_shelxl_version_number     2018/3
_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   0.990
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 K006-O01D \\sim K006-O01E
 with sigma of 0.02
 O01D-C03Q \\sim O01E-C0AA
 with sigma of 0.02
 O01D-C23 \\sim O01E-C23A
 with sigma of 0.02
 C03Q-C3 \\sim C0AA-C3A
 with sigma of 0.02
 C3-C11 \\sim C3A-C11A
 with sigma of 0.02
 C11-C23 \\sim C11A-C23A
 with sigma of 0.02
 K006-C03Q \\sim K006-C0AA
 with sigma of 0.04
 K006-C23 \\sim K006-C23A
 with sigma of 0.04
 O01D-C3 \\sim O01E-C3A
 with sigma of 0.04
 O01D-C11 \\sim O01E-C11A
 with sigma of 0.04
 C03Q-C11 \\sim C0AA-C11A
 with sigma of 0.04
 C03Q-C23 \\sim C0AA-C23A
 with sigma of 0.04
 C3-C23 \\sim C3A-C23A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C23 \\sim C11 \\sim C3 \\sim C03Q: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C03L \\sim C03G \\sim C03D \\sim C03M \\sim O02U: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
C11A \\sim C3A \\sim C23A \\sim O01E \\sim C0AA: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
C03O \\sim C03B \\sim C03N \\sim C03J: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
4. Others
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C3A)=Sof(H3AB)=Sof(H3AC)=Sof(C23A)=
 Sof(H23C)=Sof(H23D)=Sof(O01E)=Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(1)
 Sof(O01D)=Sof(C03Q)=Sof(H0CA)=Sof(H8DA)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C019(H019), C01G(H01G), C01H(H01H), C01L(H01L), C01N(H01N), C01O(H01O),
 C01T(H01T), C01X(H01X), C025(H025), C028(H028), C02B(H02M), C02G(H02X)
5.b Secondary CH2 refined with riding coordinates:
 C02W(H8AA,HR), C032(H03G,H03H), C034(H03L,H03M), C035(H03N,H03O), C036(H03P,
 H03Q), C037(H03R,H03S), C038(H03T,H03U), C039(H03V,H03W), C03A(H03X,H03Y),
 C03B(H03Z,HY), C03C(H03,HZ), C03D(H2CA,H6CA), C03E(H2BA,H7CA), C03F(H3BA,H8CA),
  C03G(H3CA,H9CA), C03H(H4BA,H0DA), C03I(H5BA,H1DA), C03J(H6BA,H2DA), C03K(H7BA,
 H3DA), C03L(H4CA,H4DA), C03M(H5CA,H5DA), C03N(H8BA,H6DA), C03O(H9BA,H7DA),
 C03Q(H0CA,H8DA), C03R(H1CA,H9DA), C3(H3A,H3B), C11(H11A,H11B), C23(H23A,H23B),
 C11A(H11C,H11D), C3A(H3AB,H3AC), C23A(H23C,H23D), C0AA(H0AB,H0AC)
5.c Aromatic/amide H refined with riding coordinates:
 C01I(H01I), C01K(H01K), C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01U(H01U), C01W(H01W), C01Z(H01Z), C020(H020), C024(H024),
 C02F(H02W), C02I(H02Z), C02L(H1AA)
5.d Idealised Me refined as rotating group:
 C01V(H01A,H01B,H01C), C01Y(H01D,H01E,H01F), C022(H02A,H02B,H02C), C023(H02D,
 H02E,H02F), C026(H02G,H02H,H02I), C027(H02J,H02K,H02L), C02C(H02N,H02O,H02P),
 C02D(H02Q,H02R,H02S), C02E(H02T,H02U,H02V), C02H(H02Y,H,HA), C02J(H02,HB,HC),
 C02K(H0AA,HD,HE), C02M(H2AA,HF,HG), C02O(H3AA,HH,HI), C02Q(H4AA,HJ,HK),
 C02R(H5AA,HL,HM), C02T(H6AA,HN,HO), C02V(H7AA,HP,HQ), C02X(H9AA,HS,HT),
 C02Y(H0BA,HU,HV), C02Z(H1BA,HW,HX), C030(H03A,H03B,H03C), C031(H03D,H03E,H03F),
  C033(H03I,H03J,H03K)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mn01 Mn 0.26761(6) 0.31096(2) 0.76178(3) 0.0455(2) Uani 1 1 d . . . . .
Mn02 Mn 0.02526(6) 0.39543(2) 0.10704(4) 0.0469(2) Uani 1 1 d . . . . .
Mn03 Mn 0.50230(6) 0.39854(2) 0.41511(4) 0.0479(2) Uani 1 1 d . . . . .
K004 K 0.26999(8) 0.30486(2) 0.26158(5) 0.0488(3) Uani 1 1 d . . . . .
K005 K 0.36643(8) 0.40356(2) -0.05454(5) 0.0482(3) Uani 1 1 d . . . . .
K006 K 0.15369(9) 0.40082(2) 0.57357(5) 0.0486(3) Uani 1 1 d D . . . .
P007 P 0.24786(11) 0.32091(3) 0.86821(6) 0.0461(3) Uani 1 1 d . . . . .
P008 P 0.28687(11) 0.31962(3) 0.65475(6) 0.0458(3) Uani 1 1 d . . . . .
P009 P 0.09973(11) 0.42600(3) 0.03909(6) 0.0485(3) Uani 1 1 d . . . . .
P00A P 0.42878(11) 0.42668(3) 0.48845(6) 0.0484(3) Uani 1 1 d . . . . .
P00B P 0.51668(10) 0.36288(3) 0.33864(6) 0.0496(3) Uani 1 1 d . . . . .
P00C P 0.01373(10) 0.35861(3) 0.18150(6) 0.0497(3) Uani 1 1 d . . . . .
N00D N 0.2027(3) 0.37251(9) 0.46004(18) 0.0450(9) Uani 1 1 d . . . . .
N00E N 0.3291(3) 0.37285(9) 0.06228(19) 0.0451(9) Uani 1 1 d . . . . .
O00F O 0.5380(3) 0.38871(9) -0.11683(18) 0.0618(10) Uani 1 1 d . . . . .
N00G N 0.2594(3) 0.40145(8) 0.81659(18) 0.0429(8) Uani 1 1 d . . . . .
N00H N 0.3685(3) 0.37755(9) 0.41756(18) 0.0466(9) Uani 1 1 d . . . . .
N00I N 0.2598(3) 0.40046(8) 0.70035(18) 0.0445(9) Uani 1 1 d . . . . .
N00J N 0.1624(3) 0.37594(9) 0.10513(18) 0.0455(9) Uani 1 1 d . . . . .
N00K N 0.2648(3) 0.35432(9) 0.76007(16) 0.0442(9) Uani 1 1 d . . . . .
N00L N 0.2514(3) 0.33724(9) 0.38112(18) 0.0442(8) Uani 1 1 d . . . . .
N00M N 0.2137(3) 0.40996(9) 0.02729(19) 0.0480(9) Uani 1 1 d . . . . .
N00N N 0.2847(3) 0.33722(9) 0.14132(18) 0.0458(9) Uani 1 1 d . . . . .
N00O N 0.3139(3) 0.41033(9) 0.49703(18) 0.0477(9) Uani 1 1 d . . . . .
O00P O -0.0141(3) 0.38669(10) 0.63905(18) 0.0685(11) Uani 1 1 d . . . . .
N00Q N 0.4072(3) 0.34245(10) 0.33739(19) 0.0498(9) Uani 1 1 d . . . . .
N00R N 0.1266(3) 0.33975(9) 0.18342(19) 0.0490(9) Uani 1 1 d . . . . .
N00S N 0.2742(3) 0.35645(9) 0.64574(18) 0.0467(9) Uani 1 1 d . . . . .
N00T N 0.2576(3) 0.35759(9) 0.87486(18) 0.0448(9) Uani 1 1 d . . . . .
O00U O 0.2686(4) 0.25643(10) 0.1784(2) 0.0796(12) Uani 1 1 d . . . . .
O00V O 0.4297(4) 0.26550(10) 0.7796(2) 0.0764(12) Uani 1 1 d . . . . .
O00W O 0.2725(4) 0.25591(10) 0.3432(2) 0.0805(13) Uani 1 1 d . . . . .
O00X O 0.1132(4) 0.26308(10) 0.7482(2) 0.0818(14) Uani 1 1 d . . . . .
O00Y O 0.4945(4) 0.44604(11) 0.0064(2) 0.0822(14) Uani 1 1 d . . . . .
C00Z C 0.1873(4) 0.34845(11) 0.4214(2) 0.0444(10) Uani 1 1 d . . . . .
C010 C 0.2561(3) 0.41399(11) 0.7573(2) 0.0430(10) Uani 1 1 d . . . . .
O011 O 0.7060(4) 0.38609(12) 0.4883(2) 0.0913(15) Uani 1 1 d . . . . .
C012 C 0.3469(4) 0.34896(11) 0.1010(2) 0.0437(10) Uani 1 1 d . . . . .
C013 C 0.1898(4) 0.35088(10) 0.1437(2) 0.0433(10) Uani 1 1 d . . . . .
C014 C 0.2464(4) 0.44675(11) 0.7550(2) 0.0469(11) Uani 1 1 d . . . . .
O015 O 0.6039(4) 0.44863(11) 0.3587(2) 0.0890(15) Uani 1 1 d . . . . .
C016 C 0.2955(4) 0.38705(11) 0.4585(2) 0.0441(10) Uani 1 1 d . . . . .
C017 C 0.2349(4) 0.38667(10) 0.0646(2) 0.0435(10) Uani 1 1 d . . . . .
C018 C 0.3433(4) 0.35226(11) 0.3783(2) 0.0454(10) Uani 1 1 d . . . . .
C019 C 0.1929(4) 0.30492(11) 0.5874(2) 0.0523(12) Uani 1 1 d . . . . .
H019 H 0.204688 0.315376 0.545851 0.063 Uiso 1 1 calc R . . . .
O01A O -0.1657(4) 0.38061(13) 0.0230(2) 0.1026(18) Uani 1 1 d . . . . .
C01B C 0.4495(4) 0.33389(11) 0.0997(2) 0.0445(10) Uani 1 1 d . . . . .
C01C C 0.0870(4) 0.33229(11) 0.4232(2) 0.0442(10) Uani 1 1 d . . . . .
O01D O 0.0226(14) 0.4416(4) 0.5067(6) 0.106(6) Uani 0.592(13) 1 d D . P A 1
C01E C 0.2606(4) 0.37123(10) 0.8179(2) 0.0418(9) Uani 1 1 d . . . . .
C01F C 0.2674(4) 0.37036(11) 0.7014(2) 0.0448(10) Uani 1 1 d . . . . .
C01G C 0.3400(4) 0.30679(12) 0.9358(2) 0.0534(12) Uani 1 1 d . . . . .
H01G H 0.326039 0.317478 0.976612 0.064 Uiso 1 1 calc R . . . .
C01H C 0.1178(4) 0.31312(12) 0.8947(2) 0.0544(12) Uani 1 1 d . . . . .
H01H H 0.107476 0.291151 0.894260 0.065 Uiso 1 1 calc R . . . .
C01I C 0.5345(4) 0.34854(11) 0.0783(2) 0.0491(11) Uani 1 1 d . . . . .
H01I H 0.526725 0.368417 0.063160 0.059 Uiso 1 1 calc R . . . .
O01J O -0.0989(5) 0.44180(12) 0.1599(3) 0.1045(19) Uani 1 1 d . . . . .
C01K C 0.0002(4) 0.34630(12) 0.4436(2) 0.0491(11) Uani 1 1 d . . . . .
H01K H 0.005653 0.366379 0.457655 0.059 Uiso 1 1 calc R . . . .
C01L C 0.4152(4) 0.31171(12) 0.6276(3) 0.0563(13) Uani 1 1 d . . . . .
H01L H 0.425914 0.289755 0.629789 0.068 Uiso 1 1 calc R . . . .
C01M C -0.0930(4) 0.33160(13) 0.4439(2) 0.0548(12) Uani 1 1 d . . . . .
H01M H -0.151744 0.341539 0.457882 0.066 Uiso 1 1 calc R . . . .
C01N C 0.5133(4) 0.37488(13) 0.2525(3) 0.0571(13) Uani 1 1 d . . . . .
H01N H 0.499617 0.356936 0.224061 0.069 Uiso 1 1 calc R . . . .
C01O C 0.0136(4) 0.36977(13) 0.2672(3) 0.0601(14) Uani 1 1 d . . . . .
H01O H 0.032021 0.351893 0.295100 0.072 Uiso 1 1 calc R . . . .
C01P C 0.4613(4) 0.30444(12) 0.1204(2) 0.0523(12) Uani 1 1 d . . . . .
H01P H 0.403563 0.294166 0.134734 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.6311(4) 0.33435(12) 0.0788(3) 0.0554(12) Uani 1 1 d . . . . .
H01Q H 0.689440 0.344707 0.065534 0.067 Uiso 1 1 calc R . . . .
C01R C 0.0784(4) 0.30285(12) 0.4035(2) 0.0524(12) Uani 1 1 d . . . . .
H01R H 0.136917 0.293071 0.388898 0.063 Uiso 1 1 calc R . . . .
C01S C 0.2642(4) 0.46255(12) 0.6987(2) 0.0535(12) Uani 1 1 d . . . . .
H01S H 0.282880 0.452135 0.661554 0.064 Uiso 1 1 calc R . . . .
C01T C 0.4941(4) 0.43158(12) 0.5731(2) 0.0558(12) Uani 1 1 d . . . . .
H01T H 0.446524 0.443591 0.597922 0.067 Uiso 1 1 calc R . . . .
C01U C 0.2157(4) 0.46233(12) 0.8082(3) 0.0558(12) Uani 1 1 d . . . . .
H01U H 0.201539 0.451925 0.846456 0.067 Uiso 1 1 calc R . . . .
C01V C 0.1090(5) 0.32428(14) 0.9643(3) 0.0629(14) Uani 1 1 d . . . . .
H01A H 0.156699 0.312946 0.995899 0.094 Uiso 1 1 calc GR . . . .
H01B H 0.036732 0.321698 0.974265 0.094 Uiso 1 1 calc GR . . . .
H01C H 0.127737 0.345329 0.967400 0.094 Uiso 1 1 calc GR . . . .
C01W C 0.5563(4) 0.29026(13) 0.1202(3) 0.0601(14) Uani 1 1 d . . . . .
H01W H 0.563654 0.270287 0.134710 0.072 Uiso 1 1 calc R . . . .
C01X C 0.0362(5) 0.43522(13) -0.0438(3) 0.0618(14) Uani 1 1 d . . . . .
H01X H 0.084530 0.448787 -0.064334 0.074 Uiso 1 1 calc R . . . .
C01Y C 0.4528(4) 0.31367(13) 0.9242(3) 0.0602(13) Uani 1 1 d . . . . .
H01D H 0.468717 0.303636 0.884157 0.090 Uiso 1 1 calc GR . . . .
H01E H 0.500992 0.306673 0.961768 0.090 Uiso 1 1 calc GR . . . .
H01F H 0.461080 0.335122 0.919256 0.090 Uiso 1 1 calc GR . . . .
C01Z C -0.1021(4) 0.30211(13) 0.4239(3) 0.0594(13) Uani 1 1 d . . . . .
H01Z H -0.167085 0.291977 0.423170 0.071 Uiso 1 1 calc R . . . .
C020 C -0.0148(4) 0.28766(12) 0.4049(3) 0.0584(13) Uani 1 1 d . . . . .
H020 H -0.019327 0.267318 0.392884 0.070 Uiso 1 1 calc R . . . .
C021 C 0.3619(5) 0.28339(12) 0.7733(2) 0.0571(13) Uani 1 1 d . . . . .
C022 C 0.3230(5) 0.27393(12) 0.9469(3) 0.0659(15) Uani 1 1 d . . . . .
H02A H 0.254605 0.270961 0.962641 0.099 Uiso 1 1 calc GR . . . .
H02B H 0.378489 0.266440 0.979801 0.099 Uiso 1 1 calc GR . . . .
H02C H 0.324866 0.263188 0.905507 0.099 Uiso 1 1 calc GR . . . .
C023 C 0.4227(5) 0.39642(14) 0.2349(3) 0.0658(15) Uani 1 1 d . . . . .
H02D H 0.356600 0.386848 0.242173 0.099 Uiso 1 1 calc GR . . . .
H02E H 0.420051 0.402142 0.188570 0.099 Uiso 1 1 calc GR . . . .
H02F H 0.433334 0.414125 0.262618 0.099 Uiso 1 1 calc GR . . . .
C024 C 0.6413(4) 0.30480(13) 0.0989(3) 0.0598(13) Uani 1 1 d . . . . .
H024 H 0.706113 0.294714 0.098018 0.072 Uiso 1 1 calc R . . . .
C025 C 0.1442(5) 0.46208(12) 0.0763(3) 0.0603(14) Uani 1 1 d . . . . .
H025 H 0.080630 0.474036 0.082594 0.072 Uiso 1 1 calc R . . . .
C026 C 0.5012(5) 0.32599(13) 0.6763(3) 0.0607(13) Uani 1 1 d . . . . .
H02G H 0.492055 0.347556 0.675801 0.091 Uiso 1 1 calc GR . . . .
H02H H 0.570285 0.321083 0.663395 0.091 Uiso 1 1 calc GR . . . .
H02I H 0.496229 0.318426 0.720616 0.091 Uiso 1 1 calc GR . . . .
C027 C 0.0326(5) 0.32685(14) 0.8445(3) 0.0652(15) Uani 1 1 d . . . . .
H02J H 0.041677 0.348408 0.843710 0.098 Uiso 1 1 calc GR . . . .
H02K H -0.036820 0.322142 0.857078 0.098 Uiso 1 1 calc GR . . . .
H02L H 0.038543 0.318726 0.800740 0.098 Uiso 1 1 calc GR . . . .
C028 C 0.3873(5) 0.46437(12) 0.4619(3) 0.0589(13) Uani 1 1 d . . . . .
H028 H 0.451908 0.476053 0.456413 0.071 Uiso 1 1 calc R . . . .
C029 C 0.1771(5) 0.28172(13) 0.7533(3) 0.0609(14) Uani 1 1 d . . . . .
C02A C -0.0880(5) 0.38662(15) 0.0564(3) 0.0672(16) Uani 1 1 d . . . . .
C02B C 0.6219(4) 0.33494(13) 0.3532(3) 0.0602(14) Uani 1 1 d . . . . .
H02M H 0.690999 0.345412 0.358441 0.072 Uiso 1 1 calc R . . . .
C02C C 0.4243(5) 0.32143(13) 0.5574(3) 0.0625(14) Uani 1 1 d . . . . .
H02N H 0.372545 0.310713 0.527108 0.094 Uiso 1 1 calc GR . . . .
H02O H 0.494967 0.317054 0.546566 0.094 Uiso 1 1 calc GR . . . .
H02P H 0.411096 0.342787 0.553223 0.094 Uiso 1 1 calc GR . . . .
C02D C 0.5105(5) 0.40187(13) 0.6070(3) 0.0627(14) Uani 1 1 d . . . . .
H02Q H 0.442619 0.391990 0.607576 0.094 Uiso 1 1 calc GR . . . .
H02R H 0.543286 0.404844 0.652266 0.094 Uiso 1 1 calc GR . . . .
H02S H 0.556166 0.389522 0.583249 0.094 Uiso 1 1 calc GR . . . .
C02E C 0.2115(5) 0.27177(12) 0.5782(3) 0.0674(16) Uani 1 1 d . . . . .
H02T H 0.282006 0.268684 0.565744 0.101 Uiso 1 1 calc GR . . . .
H02U H 0.159281 0.264043 0.543594 0.101 Uiso 1 1 calc GR . . . .
H02V H 0.205077 0.261339 0.619519 0.101 Uiso 1 1 calc GR . . . .
C02F C 0.2240(5) 0.50870(13) 0.7498(3) 0.0644(14) Uani 1 1 d . . . . .
H02W H 0.215629 0.529618 0.747853 0.077 Uiso 1 1 calc R . . . .
C02G C -0.0854(4) 0.32897(13) 0.1666(3) 0.0572(13) Uani 1 1 d . . . . .
H02X H -0.156358 0.338382 0.163030 0.069 Uiso 1 1 calc R . . . .
C02H C 0.0808(4) 0.31114(13) 0.6014(3) 0.0636(14) Uani 1 1 d . . . . .
H02Y H 0.064728 0.298942 0.638461 0.095 Uiso 1 1 calc GR . . . .
H H 0.031797 0.306317 0.562383 0.095 Uiso 1 1 calc GR . . . .
HA H 0.073876 0.332147 0.612250 0.095 Uiso 1 1 calc GR . . . .
C02I C 0.2550(5) 0.49320(12) 0.6962(3) 0.0618(14) Uani 1 1 d . . . . .
H02Z H 0.269719 0.503650 0.658127 0.074 Uiso 1 1 calc R . . . .
C02J C 0.0222(5) 0.40749(14) -0.0863(3) 0.0652(15) Uani 1 1 d . . . . .
H02 H 0.090660 0.398151 -0.088349 0.098 Uiso 1 1 calc GR . . . .
HB H -0.008783 0.412909 -0.130725 0.098 Uiso 1 1 calc GR . . . .
HC H -0.024200 0.393558 -0.067131 0.098 Uiso 1 1 calc GR . . . .
C02K C 0.0976(5) 0.39293(14) 0.2859(3) 0.0679(16) Uani 1 1 d . . . . .
H0AA H 0.165525 0.385451 0.275739 0.102 Uiso 1 1 calc GR . . . .
HD H 0.101589 0.397158 0.333004 0.102 Uiso 1 1 calc GR . . . .
HE H 0.080012 0.411141 0.260866 0.102 Uiso 1 1 calc GR . . . .
C02L C 0.2056(5) 0.49330(12) 0.8056(3) 0.0616(14) Uani 1 1 d . . . . .
H1AA H 0.185953 0.503758 0.842460 0.074 Uiso 1 1 calc R . . . .
C02M C 0.5970(5) 0.44880(14) 0.5730(3) 0.0683(15) Uani 1 1 d . . . . .
H2AA H 0.644839 0.437609 0.548372 0.102 Uiso 1 1 calc GR . . . .
HF H 0.629502 0.451645 0.618311 0.102 Uiso 1 1 calc GR . . . .
HG H 0.582490 0.468160 0.552140 0.102 Uiso 1 1 calc GR . . . .
C02N C 0.6222(5) 0.39134(14) 0.4587(3) 0.0630(14) Uani 1 1 d . . . . .
C02O C 0.6092(5) 0.31889(14) 0.4169(3) 0.0663(15) Uani 1 1 d . . . . .
H3AA H 0.619584 0.332932 0.453644 0.099 Uiso 1 1 calc GR . . . .
HH H 0.661308 0.302980 0.423953 0.099 Uiso 1 1 calc GR . . . .
HI H 0.538552 0.310416 0.414354 0.099 Uiso 1 1 calc GR . . . .
C02P C -0.0503(5) 0.42287(14) 0.1396(3) 0.0642(15) Uani 1 1 d . . . . .
C02Q C -0.0953(5) 0.38044(16) 0.2817(3) 0.0750(18) Uani 1 1 d . . . . .
H4AA H -0.118454 0.396913 0.252285 0.112 Uiso 1 1 calc GR . . . .
HJ H -0.091189 0.387098 0.327450 0.112 Uiso 1 1 calc GR . . . .
HK H -0.145657 0.364083 0.274517 0.112 Uiso 1 1 calc GR . . . .
C02R C -0.0734(5) 0.31435(14) 0.1012(3) 0.0668(15) Uani 1 1 d . . . . .
H5AA H -0.093531 0.328403 0.065398 0.100 Uiso 1 1 calc GR . . . .
HL H -0.118719 0.296830 0.095487 0.100 Uiso 1 1 calc GR . . . .
HM H -0.000175 0.308367 0.100381 0.100 Uiso 1 1 calc GR . . . .
C02S C 0.5645(5) 0.42820(14) 0.3805(3) 0.0655(15) Uani 1 1 d . . . . .
C02T C 0.3218(5) 0.46223(14) 0.3944(3) 0.0719(17) Uani 1 1 d . . . . .
H6AA H 0.364565 0.453720 0.362600 0.108 Uiso 1 1 calc GR . . . .
HN H 0.298153 0.482078 0.379858 0.108 Uiso 1 1 calc GR . . . .
HO H 0.260659 0.449539 0.397638 0.108 Uiso 1 1 calc GR . . . .
O02U O 0.5684(5) 0.49224(14) -0.1674(3) 0.1239(13) Uani 1 1 d . U . . .
C02V C 0.6183(5) 0.38775(18) 0.2391(3) 0.080(2) Uani 1 1 d . . . . .
H7AA H 0.633578 0.405556 0.265972 0.119 Uiso 1 1 calc GR . . . .
HP H 0.615239 0.392946 0.192485 0.119 Uiso 1 1 calc GR . . . .
HQ H 0.673748 0.373034 0.250308 0.119 Uiso 1 1 calc GR . . . .
C02W C 0.5329(5) 0.37806(16) -0.1831(3) 0.0701(16) Uani 1 1 d . . . . .
H8AA H 0.499167 0.392905 -0.214344 0.084 Uiso 1 1 calc R . . . .
HR H 0.492351 0.359370 -0.188354 0.084 Uiso 1 1 calc R . . . .
C02X C 0.3283(5) 0.48067(13) 0.5105(3) 0.0714(17) Uani 1 1 d . . . . .
H9AA H 0.270636 0.468243 0.522037 0.107 Uiso 1 1 calc GR . . . .
HS H 0.299976 0.499210 0.490797 0.107 Uiso 1 1 calc GR . . . .
HT H 0.376166 0.485104 0.550282 0.107 Uiso 1 1 calc GR . . . .
C02Y C -0.0660(5) 0.45191(15) -0.0405(3) 0.0733(17) Uani 1 1 d . . . . .
H0BA H -0.115431 0.439178 -0.020662 0.110 Uiso 1 1 calc GR . . . .
HU H -0.096185 0.457499 -0.085015 0.110 Uiso 1 1 calc GR . . . .
HV H -0.052185 0.469809 -0.013758 0.110 Uiso 1 1 calc GR . . . .
C02Z C 0.2100(5) 0.47984(13) 0.0343(3) 0.0756(18) Uani 1 1 d . . . . .
H1BA H 0.270579 0.468016 0.025066 0.113 Uiso 1 1 calc GR . . . .
HW H 0.234452 0.497966 0.057662 0.113 Uiso 1 1 calc GR . . . .
HX H 0.167766 0.485076 -0.007138 0.113 Uiso 1 1 calc GR . . . .
C030 C -0.0791(5) 0.30584(15) 0.2218(3) 0.0768(18) Uani 1 1 d . . . . .
H03A H -0.009467 0.296648 0.226966 0.115 Uiso 1 1 calc GR . . . .
H03B H -0.132648 0.290575 0.210704 0.115 Uiso 1 1 calc GR . . . .
H03C H -0.091287 0.315514 0.263045 0.115 Uiso 1 1 calc GR . . . .
C031 C 0.2051(5) 0.45606(15) 0.1447(3) 0.0797(19) Uani 1 1 d . . . . .
H03D H 0.159273 0.445791 0.172325 0.120 Uiso 1 1 calc GR . . . .
H03E H 0.228250 0.474916 0.165384 0.120 Uiso 1 1 calc GR . . . .
H03F H 0.266381 0.443663 0.139913 0.120 Uiso 1 1 calc GR . . . .
C032 C 0.6405(5) 0.38247(18) -0.0844(3) 0.0754(18) Uani 1 1 d . . . . .
H03G H 0.639865 0.363694 -0.059465 0.091 Uiso 1 1 calc R . . . .
H03H H 0.663855 0.398607 -0.053359 0.091 Uiso 1 1 calc R . . . .
C033 C 0.6210(5) 0.31257(15) 0.2965(3) 0.0770(18) Uani 1 1 d . . . . .
H03I H 0.551389 0.303456 0.288026 0.115 Uiso 1 1 calc GR . . . .
H03J H 0.673595 0.297161 0.308546 0.115 Uiso 1 1 calc GR . . . .
H03K H 0.637390 0.322837 0.256856 0.115 Uiso 1 1 calc GR . . . .
C034 C -0.1149(5) 0.37777(19) 0.6087(3) 0.083(2) Uani 1 1 d . . . . .
H03L H -0.109373 0.358552 0.586067 0.100 Uiso 1 1 calc R . . . .
H03M H -0.142620 0.392677 0.575674 0.100 Uiso 1 1 calc R . . . .
C035 C 0.4998(6) 0.44242(17) 0.0765(3) 0.0785(19) Uani 1 1 d . . . . .
H03N H 0.473475 0.422654 0.087596 0.094 Uiso 1 1 calc R . . . .
H03O H 0.457888 0.457830 0.095746 0.094 Uiso 1 1 calc R . . . .
C036 C -0.0078(5) 0.3807(2) 0.7065(3) 0.091(2) Uani 1 1 d . . . . .
H03P H 0.016164 0.398527 0.732301 0.109 Uiso 1 1 calc R . . . .
H03Q H 0.042547 0.364417 0.718560 0.109 Uiso 1 1 calc R . . . .
C037 C 0.5853(7) 0.46186(19) -0.0085(3) 0.098(3) Uani 1 1 d . . . . .
H03R H 0.564539 0.480842 -0.030556 0.117 Uiso 1 1 calc R . . . .
H03S H 0.624463 0.449969 -0.038024 0.117 Uiso 1 1 calc R . . . .
C038 C 0.6452(6) 0.3729(3) -0.1948(4) 0.114(3) Uani 1 1 d . . . . .
H03T H 0.655553 0.352006 -0.207077 0.137 Uiso 1 1 calc R . . . .
H03U H 0.663447 0.385783 -0.230968 0.137 Uiso 1 1 calc R . . . .
C039 C 0.6138(6) 0.4456(2) 0.1013(4) 0.093(2) Uani 1 1 d . . . . .
H03V H 0.623556 0.453089 0.146989 0.112 Uiso 1 1 calc R . . . .
H03W H 0.650964 0.426403 0.099533 0.112 Uiso 1 1 calc R . . . .
C03A C 0.2235(8) 0.22890(19) 0.3485(4) 0.109(3) Uani 1 1 d . . . . .
H03X H 0.246304 0.214418 0.316761 0.131 Uiso 1 1 calc R . . . .
H03Y H 0.146263 0.231060 0.340354 0.131 Uiso 1 1 calc R . . . .
C03B C 0.1823(9) 0.2332(2) 0.0835(5) 0.1211(17) Uani 1 1 d . U . . .
H03Z H 0.122851 0.220047 0.090421 0.145 Uiso 1 1 calc R . . . .
HY H 0.176093 0.239222 0.036782 0.145 Uiso 1 1 calc R . . . .
C03C C 0.7104(6) 0.3800(3) -0.1344(4) 0.122(4) Uani 1 1 d . . . . .
H03 H 0.762816 0.364191 -0.122956 0.147 Uiso 1 1 calc R . . . .
HZ H 0.747916 0.398964 -0.138824 0.147 Uiso 1 1 calc R . . . .
C03D C 0.5460(9) 0.4567(2) -0.2495(4) 0.1234(13) Uani 1 1 d . U . . .
H2CA H 0.485226 0.445744 -0.272104 0.148 Uiso 1 1 calc R . . . .
H6CA H 0.610629 0.445066 -0.252614 0.148 Uiso 1 1 calc R . . . .
C03E C -0.1851(7) 0.3749(3) 0.6587(4) 0.122(4) Uani 1 1 d . . . . .
H2BA H -0.230447 0.357258 0.650611 0.146 Uiso 1 1 calc R . . . .
H7CA H -0.230074 0.392730 0.659609 0.146 Uiso 1 1 calc R . . . .
C03F C 0.2579(10) 0.2191(3) 0.4192(6) 0.141(4) Uani 1 1 d . . . . .
H3BA H 0.206437 0.225585 0.448586 0.170 Uiso 1 1 calc R . . . .
H8CA H 0.265098 0.197305 0.421882 0.170 Uiso 1 1 calc R . . . .
C03G C 0.5546(9) 0.48842(19) -0.2798(5) 0.1234(13) Uani 1 1 d . U . . .
H3CA H 0.624154 0.491251 -0.295042 0.148 Uiso 1 1 calc R . . . .
H9CA H 0.499695 0.491297 -0.317511 0.148 Uiso 1 1 calc R . . . .
C03H C 0.3565(10) 0.2332(3) 0.4367(5) 0.133(4) Uani 1 1 d . . . . .
H4BA H 0.363101 0.240016 0.482884 0.159 Uiso 1 1 calc R . . . .
H0DA H 0.414646 0.219290 0.431494 0.159 Uiso 1 1 calc R . . . .
C03I C -0.1159(6) 0.3719(3) 0.7203(4) 0.150(5) Uani 1 1 d . . . . .
H5BA H -0.115956 0.351215 0.736188 0.180 Uiso 1 1 calc R . . . .
H1DA H -0.139765 0.385007 0.754414 0.180 Uiso 1 1 calc R . . . .
C03J C 0.3176(9) 0.2291(2) 0.1705(5) 0.1201(17) Uani 1 1 d . U . . .
H6BA H 0.298496 0.214603 0.203256 0.144 Uiso 1 1 calc R . . . .
H2DA H 0.394808 0.231436 0.175726 0.144 Uiso 1 1 calc R . . . .
C03K C 0.6519(7) 0.4675(2) 0.0550(4) 0.123(4) Uani 1 1 d . . . . .
H7BA H 0.642432 0.488024 0.070325 0.148 Uiso 1 1 calc R . . . .
H3DA H 0.726935 0.464251 0.050573 0.148 Uiso 1 1 calc R . . . .
C03L C 0.5404(9) 0.5088(2) -0.2283(4) 0.1237(13) Uani 1 1 d . U . . .
H4CA H 0.466606 0.515563 -0.231752 0.148 Uiso 1 1 calc R . . . .
H4DA H 0.586494 0.526253 -0.230272 0.148 Uiso 1 1 calc R . . . .
C03M C 0.5326(9) 0.4623(2) -0.1837(4) 0.1237(13) Uani 1 1 d . U . . .
H5CA H 0.573489 0.447882 -0.154652 0.148 Uiso 1 1 calc R . . . .
H5DA H 0.457632 0.460288 -0.177470 0.148 Uiso 1 1 calc R . . . .
C03N C 0.2787(8) 0.2194(2) 0.1030(5) 0.1207(16) Uani 1 1 d . U . . .
H8BA H 0.329829 0.224794 0.072473 0.145 Uiso 1 1 calc R . . . .
H6DA H 0.269840 0.197565 0.101896 0.145 Uiso 1 1 calc R . . . .
C03O C 0.1863(9) 0.2584(2) 0.1259(5) 0.1220(17) Uani 1 1 d . U . . .
H9BA H 0.196066 0.276505 0.099999 0.146 Uiso 1 1 calc R . . . .
H7DA H 0.118603 0.260266 0.144176 0.146 Uiso 1 1 calc R . . . .
C03Q C 0.007(2) 0.4362(6) 0.4394(9) 0.248(6) Uani 0.592(13) 1 d D U P A 1
H0CA H 0.069104 0.443436 0.419660 0.298 Uiso 0.592(13) 1 calc R . P A 1
H8DA H 0.002168 0.414546 0.432026 0.298 Uiso 0.592(13) 1 calc R . P A 1
C03R C 0.3592(9) 0.2577(2) 0.3933(6) 0.151(4) Uani 1 1 d . . . . .
H1CA H 0.425625 0.257486 0.373273 0.181 Uiso 1 1 calc R . . . .
H9DA H 0.355784 0.276442 0.418030 0.181 Uiso 1 1 calc R . . . .
C3 C -0.081(3) 0.4494(8) 0.4073(9) 0.249(6) Uani 0.592(13) 1 d D U P A 1
H3A H -0.138552 0.434898 0.396103 0.298 Uiso 0.592(13) 1 calc R . P A 1
H3B H -0.066271 0.459765 0.366823 0.298 Uiso 0.592(13) 1 calc R . P A 1
C11 C -0.105(2) 0.4694(6) 0.4554(9) 0.249(6) Uani 0.592(13) 1 d D U P A 1
H11A H -0.178172 0.466068 0.464912 0.299 Uiso 0.592(13) 1 calc R . P A 1
H11B H -0.099971 0.489906 0.439165 0.299 Uiso 0.592(13) 1 calc R . P A 1
C23 C -0.035(3) 0.4655(6) 0.5138(8) 0.249(6) Uani 0.592(13) 1 d D U P A 1
H23A H 0.010664 0.483150 0.521672 0.299 Uiso 0.592(13) 1 calc R . P A 1
H23B H -0.074948 0.463054 0.551955 0.299 Uiso 0.592(13) 1 calc R . P A 1
C11A C -0.1305(12) 0.4447(6) 0.4340(8) 0.088(3) Uani 0.408(13) 1 d D U P A 2
H11C H -0.163431 0.425585 0.419867 0.106 Uiso 0.408(13) 1 calc R . P A 2
H11D H -0.184596 0.460387 0.426093 0.106 Uiso 0.408(13) 1 calc R . P A 2
C3A C -0.0505(12) 0.4506(6) 0.3970(7) 0.088(3) Uani 0.408(13) 1 d D U P A 2
H3AB H -0.053567 0.471339 0.380946 0.105 Uiso 0.408(13) 1 calc R . P A 2
H3AC H -0.052580 0.436999 0.358977 0.105 Uiso 0.408(13) 1 calc R . P A 2
C23A C -0.0954(11) 0.4435(5) 0.5004(8) 0.088(3) Uani 0.408(13) 1 d D U P A 2
H23C H -0.109975 0.462386 0.522105 0.105 Uiso 0.408(13) 1 calc R . P A 2
H23D H -0.130492 0.427198 0.521591 0.105 Uiso 0.408(13) 1 calc R . P A 2
O01E O 0.0090(16) 0.4386(7) 0.5048(9) 0.088(3) Uani 0.408(13) 1 d D U P A 2
C0AA C 0.0401(12) 0.4457(5) 0.4425(8) 0.088(3) Uani 0.408(13) 1 d D U P A 2
H0AB H 0.084428 0.463738 0.446067 0.105 Uiso 0.408(13) 1 calc R . P A 2
H0AC H 0.081784 0.429222 0.427012 0.105 Uiso 0.408(13) 1 calc R . P A 2
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
P008 Mn01 P007 158.70(6) . .
N00K Mn01 P007 79.38(10) . .
N00K Mn01 P008 79.32(10) . .
C021 Mn01 P007 99.69(17) . .
C021 Mn01 P008 95.70(17) . .
C021 Mn01 N00K 137.0(2) . .
C021 Mn01 C029 85.2(3) . .
C029 Mn01 P007 95.40(17) . .
C029 Mn01 P008 100.49(17) . .
C029 Mn01 N00K 137.7(2) . .
P009 Mn02 P00C 158.32(6) . .
N00J Mn02 P009 79.30(12) . .
N00J Mn02 P00C 79.50(12) . .
C02A Mn02 P009 99.12(19) . .
C02A Mn02 P00C 96.7(2) . .
C02A Mn02 N00J 125.0(3) . .
C02A Mn02 C02P 85.8(3) . .
C02P Mn02 P009 95.65(19) . .
C02P Mn02 P00C 100.19(19) . .
C02P Mn02 N00J 149.1(2) . .
P00A Mn03 P00B 158.95(6) . .
N00H Mn03 P00A 79.49(12) . .
N00H Mn03 P00B 79.64(12) . .
C02N Mn03 P00A 100.39(19) . .
C02N Mn03 P00B 94.77(19) . .
C02N Mn03 N00H 128.8(2) . .
C02N Mn03 C02S 86.1(3) . .
C02S Mn03 P00A 95.0(2) . .
C02S Mn03 P00B 100.5(2) . .
C02S Mn03 N00H 145.1(2) . .
N00L K004 N00N 119.25(12) . .
N00Q K004 N00L 47.86(11) . .
N00Q K004 N00N 93.81(12) . .
N00R K004 N00L 94.92(12) . .
N00R K004 N00N 47.85(11) . .
N00R K004 N00Q 107.93(14) . .
O00U K004 N00L 157.88(13) . .
O00U K004 N00N 82.52(13) . .
O00U K004 N00Q 141.38(14) . .
O00U K004 N00R 97.89(14) . .
O00W K004 N00L 83.52(13) . .
O00W K004 N00N 157.08(13) . .
O00W K004 N00Q 100.85(14) . .
O00W K004 N00R 139.38(14) . .
O00W K004 O00U 75.01(16) . .
N00E K005 C01E 111.81(12) . 1_554
O00F K005 N00E 119.60(12) . .
O00F K005 N00G 83.40(11) . 1_554
O00F K005 N00T 87.60(12) . 1_554
O00F K005 C01E 78.05(12) . 1_554
N00G K005 N00E 130.91(12) 1_554 .
N00G K005 C01E 25.60(11) 1_554 1_554
N00M K005 N00E 48.30(11) . .
N00M K005 O00F 167.84(13) . .
N00M K005 N00G 105.74(12) . 1_554
N00M K005 N00T 92.56(12) . 1_554
N00M K005 C01E 106.65(13) . 1_554
N00T K005 N00E 87.15(11) 1_554 .
N00T K005 N00G 48.49(11) 1_554 1_554
N00T K005 C01E 24.80(10) 1_554 1_554
O00Y K005 N00E 96.31(13) . .
O00Y K005 O00F 84.91(14) . .
O00Y K005 N00G 130.49(13) . 1_554
O00Y K005 N00M 94.71(14) . .
O00Y K005 N00T 172.50(14) . 1_554
O00Y K005 C01E 151.62(12) . 1_554
N00D K006 N00S 87.03(11) . .
N00I K006 N00D 129.85(12) . .
N00I K006 N00S 48.24(11) . .
N00O K006 N00D 48.77(11) . .
N00O K006 N00I 102.46(12) . .
N00O K006 N00S 90.51(12) . .
N00O K006 O01E 96.6(4) . .
O00P K006 N00D 124.73(13) . .
O00P K006 N00I 82.39(12) . .
O00P K006 N00O 173.48(13) . .
O00P K006 N00S 89.56(13) . .
O00P K006 O01E 82.8(5) . .
O01D K006 N00D 94.4(3) . .
O01D K006 N00I 132.2(4) . .
O01D K006 N00O 93.8(4) . .
O01D K006 O00P 85.9(4) . .
O01D K006 N00S 175.3(5) . .
O01E K006 N00D 93.5(5) . .
O01E K006 N00I 134.4(6) . .
O01E K006 N00S 171.1(6) . .
N00T P007 Mn01 105.02(13) . .
N00T P007 C01G 104.4(2) . .
N00T P007 C01H 103.1(2) . .
C01G P007 Mn01 121.53(18) . .
C01G P007 C01H 103.7(2) . .
C01H P007 Mn01 116.95(17) . .
N00S P008 Mn01 104.85(14) . .
N00S P008 C019 103.2(2) . .
N00S P008 C01L 103.8(2) . .
C019 P008 Mn01 121.60(17) . .
C01L P008 Mn01 117.71(18) . .
C01L P008 C019 103.5(2) . .
N00M P009 Mn02 105.54(15) . .
N00M P009 C01X 105.2(2) . .
N00M P009 C025 101.9(2) . .
C01X P009 Mn02 122.3(2) . .
C01X P009 C025 105.1(3) . .
C025 P009 Mn02 114.52(18) . .
N00O P00A Mn03 105.40(15) . .
N00O P00A C01T 105.1(2) . .
N00O P00A C028 102.1(2) . .
C01T P00A Mn03 120.9(2) . .
C028 P00A Mn03 116.78(18) . .
C028 P00A C01T 104.4(3) . .
N00Q P00B Mn03 105.21(15) . .
N00Q P00B C01N 102.9(2) . .
N00Q P00B C02B 102.9(3) . .
C01N P00B Mn03 117.3(2) . .
C01N P00B C02B 106.7(2) . .
C02B P00B Mn03 119.45(19) . .
N00R P00C Mn02 105.10(15) . .
N00R P00C C01O 102.6(2) . .
N00R P00C C02G 102.3(2) . .
C01O P00C Mn02 116.8(2) . .
C01O P00C C02G 106.2(3) . .
C02G P00C Mn02 121.16(18) . .
C00Z N00D K006 145.9(3) . .
C00Z N00D C016 116.3(4) . .
C016 N00D K006 94.8(3) . .
C012 N00E K005 148.4(3) . .
C012 N00E C017 115.7(4) . .
C017 N00E K005 92.6(3) . .
C02W O00F K005 124.8(3) . .
C032 O00F K005 125.1(3) . .
C032 O00F C02W 108.0(4) . .
C010 N00G K005 142.5(3) . 1_556
C010 N00G C01E 116.1(4) . .
C01E N00G K005 90.7(3) . 1_556
C016 N00H Mn03 121.2(3) . .
C016 N00H C018 117.8(4) . .
C018 N00H Mn03 121.0(3) . .
C010 N00I K006 139.0(3) . .
C010 N00I C01F 117.2(4) . .
C01F N00I K006 92.6(3) . .
C013 N00J Mn02 120.9(3) . .
C013 N00J C017 118.2(4) . .
C017 N00J Mn02 120.9(3) . .
C01E N00K Mn01 121.8(3) . .
C01F N00K Mn01 121.8(3) . .
C01F N00K C01E 116.5(4) . .
C00Z N00L K004 146.9(3) . .
C00Z N00L C018 116.0(4) . .
C018 N00L K004 93.1(3) . .
P009 N00M K005 146.5(2) . .
C017 N00M K005 99.1(3) . .
C017 N00M P009 112.7(3) . .
C012 N00N K004 147.0(3) . .
C012 N00N C013 116.5(4) . .
C013 N00N K004 92.8(3) . .
P00A N00O K006 148.3(2) . .
C016 N00O K006 97.1(3) . .
C016 N00O P00A 112.6(3) . .
C034 O00P K006 125.3(3) . .
C036 O00P K006 124.8(4) . .
C036 O00P C034 108.5(5) . .
P00B N00Q K004 144.7(2) . .
C018 N00Q K004 99.1(3) . .
C018 N00Q P00B 113.0(3) . .
P00C N00R K004 144.2(2) . .
C013 N00R K004 99.1(3) . .
C013 N00R P00C 112.8(3) . .
P008 N00S K006 142.8(2) . .
C01F N00S K006 91.5(3) . .
C01F N00S P008 113.2(3) . .
P007 N00T K005 143.7(2) . 1_556
C01E N00T K005 92.6(3) . 1_556
C01E N00T P007 113.6(3) . .
C03J O00U K004 142.6(5) . .
C03J O00U C03O 105.8(6) . .
C03O O00U K004 111.5(4) . .
C03A O00W K004 141.1(5) . .
C03A O00W C03R 108.6(7) . .
C03R O00W K004 110.0(5) . .
C035 O00Y K005 109.3(4) . .
C037 O00Y K005 135.6(4) . .
C037 O00Y C035 109.0(5) . .
N00D C00Z C01C 116.7(4) . .
N00L C00Z N00D 127.8(4) . .
N00L C00Z C01C 115.5(4) . .
N00G C010 C014 116.5(4) . .
N00I C010 N00G 127.3(5) . .
N00I C010 C014 116.2(4) . .
N00E C012 C01B 116.4(4) . .
N00N C012 N00E 128.1(4) . .
N00N C012 C01B 115.5(4) . .
N00N C013 N00J 120.5(4) . .
N00R C013 N00J 121.7(4) . .
N00R C013 N00N 117.8(4) . .
C01S C014 C010 120.9(4) . .
C01U C014 C010 120.5(4) . .
C01U C014 C01S 118.6(5) . .
N00D C016 N00H 121.1(4) . .
N00O C016 N00D 117.6(4) . .
N00O C016 N00H 121.2(4) . .
N00E C017 N00J 121.0(4) . .
N00M C017 N00E 118.0(4) . .
N00M C017 N00J 121.1(4) . .
N00L C018 N00H 121.0(4) . .
N00Q C018 N00H 121.1(4) . .
N00Q C018 N00L 117.8(4) . .
C02E C019 P008 110.2(4) . .
C02H C019 P008 109.9(4) . .
C02H C019 C02E 111.5(5) . .
C01I C01B C012 121.3(4) . .
C01I C01B C01P 119.2(4) . .
C01P C01B C012 119.5(4) . .
C01K C01C C00Z 120.9(4) . .
C01R C01C C00Z 120.2(4) . .
C01R C01C C01K 118.9(4) . .
C03Q O01D K006 112.6(10) . .
C23 O01D K006 143.8(10) . .
C23 O01D C03Q 103.6(11) . .
N00G C01E K005 63.7(2) . 1_556
N00G C01E N00K 121.6(4) . .
N00K C01E K005 152.4(3) . 1_556
N00T C01E K005 62.6(2) . 1_556
N00T C01E N00G 118.7(4) . .
N00T C01E N00K 119.7(4) . .
N00I C01F N00K 121.1(4) . .
N00S C01F N00I 118.4(4) . .
N00S C01F N00K 120.5(4) . .
C01Y C01G P007 110.6(3) . .
C022 C01G P007 111.2(4) . .
C022 C01G C01Y 112.2(5) . .
C01V C01H P007 112.5(4) . .
C01V C01H C027 111.3(5) . .
C027 C01H P007 108.8(3) . .
C01B C01I C01Q 120.7(5) . .
C01M C01K C01C 121.0(5) . .
C026 C01L P008 108.8(4) . .
C02C C01L P008 113.8(4) . .
C02C C01L C026 111.2(5) . .
C01K C01M C01Z 120.2(5) . .
C023 C01N P00B 110.0(4) . .
C02V C01N P00B 111.4(4) . .
C02V C01N C023 112.4(5) . .
C02K C01O P00C 110.4(4) . .
C02K C01O C02Q 111.8(5) . .
C02Q C01O P00C 112.1(4) . .
C01W C01P C01B 120.2(5) . .
C01I C01Q C024 119.5(5) . .
C020 C01R C01C 120.5(5) . .
C02I C01S C014 121.1(5) . .
C02D C01T P00A 110.4(4) . .
C02D C01T C02M 112.2(5) . .
C02M C01T P00A 110.7(4) . .
C014 C01U C02L 120.4(5) . .
C01P C01W C024 120.8(5) . .
C02J C01X P009 110.5(4) . .
C02Y C01X P009 111.1(4) . .
C02Y C01X C02J 112.9(5) . .
C020 C01Z C01M 119.2(5) . .
C01R C020 C01Z 120.1(5) . .
O00V C021 Mn01 176.6(5) . .
C01W C024 C01Q 119.6(5) . .
C02Z C025 P009 113.4(4) . .
C02Z C025 C031 110.8(5) . .
C031 C025 P009 108.4(4) . .
C02T C028 P00A 108.4(4) . .
C02X C028 P00A 113.8(4) . .
C02X C028 C02T 111.1(5) . .
O00X C029 Mn01 177.0(6) . .
O01A C02A Mn02 178.8(6) . .
C02O C02B P00B 108.2(4) . .
C02O C02B C033 110.2(5) . .
C033 C02B P00B 112.8(4) . .
C02L C02F C02I 119.4(5) . .
C02R C02G P00C 108.7(4) . .
C02R C02G C030 110.7(5) . .
C030 C02G P00C 113.4(4) . .
C01S C02I C02F 120.0(5) . .
C02F C02L C01U 120.5(5) . .
O011 C02N Mn03 179.0(6) . .
O01J C02P Mn02 177.6(6) . .
O015 C02S Mn03 177.6(6) . .
C03M O02U C03L 103.8(7) . .
O00F C02W C038 105.5(5) . .
O00F C032 C03C 107.6(5) . .
O00P C034 C03E 109.0(6) . .
O00Y C035 C039 104.8(5) . .
O00P C036 C03I 106.9(6) . .
O00Y C037 C03K 107.2(5) . .
C03C C038 C02W 107.2(6) . .
C03K C039 C035 103.2(6) . .
O00W C03A C03F 104.2(8) . .
C03N C03B C03O 102.5(9) . .
C032 C03C C038 106.2(7) . .
C03M C03D C03G 103.7(8) . .
C034 C03E C03I 104.7(7) . .
C03H C03F C03A 104.9(8) . .
C03L C03G C03D 105.9(7) . .
C03R C03H C03F 106.1(9) . .
C03E C03I C036 107.0(6) . .
O00U C03J C03N 105.3(8) . .
C037 C03K C039 104.2(6) . .
C03G C03L O02U 105.2(7) . .
C03D C03M O02U 108.5(8) . .
C03B C03N C03J 108.7(8) . .
O00U C03O C03B 112.3(8) . .
C3 C03Q O01D 114.2(14) . .
C03H C03R O00W 109.4(9) . .
C03Q C3 C11 100.3(15) . .
C3 C11 C23 110.3(14) . .
O01D C23 C11 108.2(15) . .
C3A C11A C23A 111.9(14) . .
C11A C3A C0AA 102.5(13) . .
O01E C23A C11A 106.0(14) . .
C23A O01E K006 137.0(15) . .
C23A O01E C0AA 106.7(11) . .
C0AA O01E K006 110.6(10) . .
C3A C0AA O01E 109.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn01 P007 2.2703(14) .
Mn01 P008 2.2700(14) .
Mn01 N00K 1.957(4) .
Mn01 C021 1.732(6) .
Mn01 C029 1.752(6) .
Mn02 P009 2.2525(15) .
Mn02 P00C 2.2722(15) .
Mn02 N00J 1.973(4) .
Mn02 C02A 1.729(6) .
Mn02 C02P 1.753(6) .
Mn03 P00A 2.2587(15) .
Mn03 P00B 2.2685(15) .
Mn03 N00H 1.968(4) .
Mn03 C02N 1.716(6) .
Mn03 C02S 1.752(6) .
K004 N00L 2.886(4) .
K004 N00N 2.889(4) .
K004 N00Q 2.781(4) .
K004 N00R 2.779(4) .
K004 O00U 2.770(5) .
K004 O00W 2.768(4) .
K005 N00E 2.855(4) .
K005 O00F 2.758(4) .
K005 N00G 2.828(4) 1_554
K005 N00M 2.744(4) .
K005 N00T 2.803(4) 1_554
K005 O00Y 2.728(4) .
K005 C01E 3.155(5) 1_554
K006 N00D 2.791(4) .
K006 N00I 2.785(4) .
K006 N00O 2.766(4) .
K006 O00P 2.746(4) .
K006 N00S 2.835(4) .
K006 O01D 2.745(8) .
K006 O01E 2.778(12) .
P007 N00T 1.664(4) .
P007 C01G 1.825(5) .
P007 C01H 1.850(5) .
P008 N00S 1.678(4) .
P008 C019 1.844(5) .
P008 C01L 1.837(6) .
P009 N00M 1.675(4) .
P009 C01X 1.841(6) .
P009 C025 1.858(6) .
P00A N00O 1.677(4) .
P00A C01T 1.847(5) .
P00A C028 1.844(6) .
P00B N00Q 1.678(4) .
P00B C01N 1.842(5) .
P00B C02B 1.845(6) .
P00C N00R 1.677(4) .
P00C C01O 1.827(6) .
P00C C02G 1.846(6) .
N00D C00Z 1.344(6) .
N00D C016 1.364(6) .
N00E C012 1.342(6) .
N00E C017 1.368(6) .
O00F C02W 1.434(7) .
O00F C032 1.428(7) .
N00G C010 1.335(5) .
N00G C01E 1.363(5) .
N00H C016 1.398(6) .
N00H C018 1.411(6) .
N00I C010 1.324(5) .
N00I C01F 1.361(6) .
N00J C013 1.399(6) .
N00J C017 1.406(5) .
N00K C01E 1.415(5) .
N00K C01F 1.407(5) .
N00L C00Z 1.333(5) .
N00L C018 1.369(6) .
N00M C017 1.308(6) .
N00N C012 1.326(5) .
N00N C013 1.371(6) .
N00O C016 1.318(6) .
O00P C034 1.425(7) .
O00P C036 1.401(7) .
N00Q C018 1.317(6) .
N00R C013 1.316(5) .
N00S C01F 1.313(6) .
N00T C01E 1.325(5) .
O00U C03J 1.400(9) .
O00U C03O 1.417(11) .
O00V C021 1.183(6) .
O00W C03A 1.382(9) .
O00W C03R 1.422(11) .
O00X C029 1.171(7) .
O00Y C035 1.439(7) .
O00Y C037 1.431(8) .
C00Z C01C 1.483(6) .
C010 C014 1.483(7) .
O011 C02N 1.193(7) .
C012 C01B 1.486(6) .
C014 C01S 1.397(6) .
C014 C01U 1.394(6) .
O015 C02S 1.166(7) .
C019 C02E 1.529(7) .
C019 C02H 1.528(8) .
O01A C02A 1.170(7) .
C01B C01I 1.391(6) .
C01B C01P 1.397(7) .
C01C C01K 1.389(6) .
C01C C01R 1.389(6) .
O01D C03Q 1.392(16) .
O01D C23 1.328(17) .
C01G C01Y 1.527(8) .
C01G C022 1.520(7) .
C01H C01V 1.530(7) .
C01H C027 1.539(8) .
C01I C01Q 1.394(7) .
O01J C02P 1.164(7) .
C01K C01M 1.370(7) .
C01L C026 1.538(8) .
C01L C02C 1.522(7) .
C01M C01Z 1.393(7) .
C01N C023 1.526(8) .
C01N C02V 1.522(8) .
C01O C02K 1.517(8) .
C01O C02Q 1.542(7) .
C01P C01W 1.378(7) .
C01Q C024 1.397(7) .
C01R C020 1.382(7) .
C01S C02I 1.388(7) .
C01T C02D 1.513(7) .
C01T C02M 1.533(7) .
C01U C02L 1.404(7) .
C01W C024 1.388(7) .
C01X C02J 1.523(8) .
C01X C02Y 1.521(7) .
C01Z C020 1.391(7) .
C025 C02Z 1.506(7) .
C025 C031 1.545(9) .
C028 C02T 1.533(8) .
C028 C02X 1.513(7) .
C02B C02O 1.519(7) .
C02B C033 1.537(8) .
C02F C02I 1.399(7) .
C02F C02L 1.382(7) .
C02G C02R 1.518(8) .
C02G C030 1.535(7) .
O02U C03L 1.462(10) .
O02U C03M 1.452(10) .
C02W C038 1.508(9) .
C032 C03C 1.445(9) .
C034 C03E 1.450(9) .
C035 C039 1.497(10) .
C036 C03I 1.503(9) .
C037 C03K 1.490(10) .
C038 C03C 1.445(11) .
C039 C03K 1.492(10) .
C03A C03F 1.528(13) .
C03B C03N 1.400(13) .
C03B C03O 1.428(11) .
C03D C03G 1.569(11) .
C03D C03M 1.402(11) .
C03E C03I 1.460(11) .
C03F C03H 1.423(14) .
C03G C03L 1.425(11) .
C03H C03R 1.421(12) .
C03J C03N 1.481(12) .
C03Q C3 1.378(18) .
C3 C11 1.40(2) .
C11 C23 1.42(2) .
C11A C3A 1.373(18) .
C11A C23A 1.382(19) .
C3A C0AA 1.418(16) .
C23A O01E 1.350(19) .
O01E C0AA 1.420(17) .
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
1 -0.108 0.478 0.733 149.6 43.0
2 0.108 0.522 0.267 149.6 42.4
3 0.392 0.022 0.233 149.6 42.8
4 0.608 0.978 0.767 149.6 42.6
