# Electronic Supplementary Material (ESI) for Dalton Transactions.
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#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C68 H60 Mn4 N18 O6, 2(C4 H10 O), 4(Cl O4), C2 H3 N'
_chemical_formula_sum            'C78 H83 Cl4 Mn4 N19 O24'
_chemical_formula_weight         2032.19
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2
_space_group_name_Hall           'C 2y'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   24.259(2)
_cell_length_b                   17.5767(10)
_cell_length_c                   11.3099(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.031(6)
_cell_angle_gamma                90.00
_cell_volume                     4733.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    18335
_cell_measurement_theta_min      1.395
_cell_measurement_theta_max      27.27

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7980
_exptl_absorpt_correction_T_max  0.90088
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_measurement_method       φ
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22990
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         26.78
_reflns_number_total             10030
_reflns_number_gt                8991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SIR97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  SHELX_ACTA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 
 Disorder:
 Two prechlorate counterions are disordered and refined with constrained
 isotropic displacement parameters (EADP in ShelX). Occupancies were
 refined to 0.38/0.62 for Cl(2) and fixed to 0.5 for Cl(3)(the later is
 disordered around a symetry center). Restraints on bond lengths and bond
 angles were used leading to 15 restrains.
 
 Refinement description:
 1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2D-O3D
 1.42 with sigma of 0.02
 Cl2D-O4D
 1.42 with sigma of 0.02
 Cl2D-O5D
 1.42 with sigma of 0.02
 Cl2D-O6D
 1.42 with sigma of 0.02
 Cl3-O8PA
 1.45 with sigma of 0.02
 O7PA-O8PA
 2.33 with sigma of 0.04
 O7PB-O8PB
 2.33 with sigma of 0.04
 O3D-O4D
 2.34 with sigma of 0.04
 O4D-O5D
 2.34 with sigma of 0.04
 O5D-O6D
 2.34 with sigma of 0.04
 O3D-O6D
 2.34 with sigma of 0.04
 O3D-O5D
 2.34 with sigma of 0.04
 O4D-O6D
 2.34 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uiso(O7PA) = Uiso(O8PA) = Uiso(O7PB) = Uiso(O8PB)
Uiso(O3D) = Uiso(O4D) = Uiso(O5D) = Uiso(O6D)
Uiso(O3E) = Uiso(O4E) = Uiso(O5E) = Uiso(O6E)
Uiso(Cl2D) = Uiso(Cl2E)
4. Same fragment restrains
{Cl2E, O3E, O4E, O5E, O6E}
as
{Cl2D, O3D, O4D, O5D, O6D}
5. Others
 Sof(Cl2E)=Sof(O3E)=Sof(O4E)=Sof(O5E)=Sof(O6E)=1-FVAR(1)
 Sof(Cl2D)=Sof(O3D)=Sof(O4D)=Sof(O5D)=Sof(O6D)=FVAR(1)
 Fixed Sof: O7PA(0.5) O7PB(0.5) O8PA(0.5) O8PB(0.5) N2S(0.5) C7S(0.5) C8S(0.5)
 H8SA(0.5) H8SB(0.5) H8SC(0.5)
6.a Everything fixed:
 H13
6.b Ternary CH refined with riding coordinates:
 C9A(H9A), C9B(H9B)
6.c Secondary CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C8B(H8BA,H8BB), C1S(H1SA,H1SB), C3S(H3SA,H3SB)
6.d Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
6.e Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N3A(H3A), C1A(H1AA), C2A(H2A), C6A(H6A), C7A(H7A), C12A(H12A),
 C13A(H13A), C14A(H14A), C15A(H15A), N2B(H2B), N3B(H3B), C1B(H1B), C2B(H2BA),
 C6B(H6B), C7B(H7B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B)
6.f Idealised Me refined with riding coordinates:
 C5S(H5SA,H5SB,H5SC)
6.g Idealised Me refined as rotating group:
 C8S(H8SA,H8SB,H8SC)
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         10030
_refine_ls_number_parameters     567
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1839
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.99030(5) 1.0000 0.0262(2) Uani 1 2 d S . .
Mn2 Mn 0.5000 1.17801(5) 1.0000 0.0265(2) Uani 1 2 d S . .
Mn3 Mn 0.37774(3) 1.09723(4) 0.92954(6) 0.02877(17) Uani 1 1 d . . .
O1A O 0.43016(14) 0.9956(2) 0.8928(3) 0.0307(7) Uani 1 1 d . . .
N1A N 0.5095(2) 0.7942(3) 0.7882(5) 0.0441(10) Uani 1 1 d . . .
H1A H 0.4912 0.7586 0.7420 0.053 Uiso 1 1 calc R . .
N2A N 0.52544(18) 0.9021(2) 0.8887(4) 0.0327(8) Uani 1 1 d . . .
N3A N 0.31642(19) 0.9380(2) 0.6563(4) 0.0336(9) Uani 1 1 d . . .
H3A H 0.3243 0.8968 0.6187 0.040 Uiso 1 1 calc R . .
N4A N 0.32804(17) 1.0375(2) 0.7804(4) 0.0319(8) Uani 1 1 d . . .
C1A C 0.6604(3) 0.7569(4) 0.9024(7) 0.0589(17) Uani 1 1 d . . .
H1AA H 0.6897 0.7204 0.9084 0.071 Uiso 1 1 calc R . .
C2A C 0.6077(3) 0.7386(4) 0.8382(7) 0.0567(16) Uani 1 1 d . . .
H2A H 0.6003 0.6919 0.7958 0.068 Uiso 1 1 calc R . .
C3A C 0.5665(3) 0.7929(3) 0.8397(5) 0.0437(12) Uani 1 1 d . . .
C4A C 0.4875(2) 0.8591(3) 0.8213(5) 0.0356(10) Uani 1 1 d . . .
C5A C 0.5763(2) 0.8611(3) 0.9005(5) 0.0357(11) Uani 1 1 d . . .
C6A C 0.6310(2) 0.8807(4) 0.9583(5) 0.0462(13) Uani 1 1 d . . .
H6A H 0.6393 0.9288 0.9957 0.055 Uiso 1 1 calc R . .
C7A C 0.6718(3) 0.8268(4) 0.9582(6) 0.0523(15) Uani 1 1 d . . .
H7A H 0.7091 0.8378 0.9977 0.063 Uiso 1 1 calc R . .
C8A C 0.4256(2) 0.8769(3) 0.7809(5) 0.0382(11) Uani 1 1 d . . .
H8AA H 0.4126 0.8565 0.6987 0.046 Uiso 1 1 calc R . .
H8AB H 0.4041 0.8510 0.8353 0.046 Uiso 1 1 calc R . .
C9A C 0.4139(2) 0.9598(3) 0.7809(4) 0.0313(9) Uani 1 1 d . . .
H9A H 0.4347 0.9845 0.7229 0.038 Uiso 1 1 calc R . .
C10A C 0.3519(2) 0.9776(3) 0.7403(4) 0.0316(9) Uani 1 1 d . . .
C11A C 0.2648(2) 0.9752(3) 0.6407(4) 0.0328(10) Uani 1 1 d . . .
C12A C 0.2135(2) 0.9597(3) 0.5637(5) 0.0389(11) Uani 1 1 d . . .
H12A H 0.2087 0.9170 0.5113 0.047 Uiso 1 1 calc R . .
C13A C 0.1707(2) 1.0101(3) 0.5688(5) 0.0445(13) Uani 1 1 d . . .
H13A H 0.1352 1.0020 0.5182 0.053 Uiso 1 1 calc R . .
C14A C 0.1778(2) 1.0725(3) 0.6456(5) 0.0436(12) Uani 1 1 d . . .
H14A H 0.1468 1.1054 0.6470 0.052 Uiso 1 1 calc R . .
C15A C 0.2283(2) 1.0877(3) 0.7195(4) 0.0386(10) Uani 1 1 d . . .
H15A H 0.2331 1.1314 0.7698 0.046 Uiso 1 1 calc R . .
C16A C 0.2725(2) 1.0369(3) 0.7184(4) 0.0341(10) Uani 1 1 d . . .
O1B O 0.46398(13) 1.0818(2) 1.0778(3) 0.0314(7) Uani 1 1 d . . .
N1B N 0.46388(19) 1.2436(3) 1.1206(4) 0.0351(9) Uani 1 1 d . . .
N2B N 0.4241(2) 1.2615(3) 1.2784(4) 0.0447(11) Uani 1 1 d . . .
H2B H 0.4139 1.2530 1.3479 0.054 Uiso 1 1 calc R . .
N3B N 0.37187(18) 1.0572(3) 1.2960(4) 0.0368(9) Uani 1 1 d . . .
H3B H 0.3911 1.0511 1.3696 0.044 Uiso 1 1 calc R . .
N4B N 0.35399(16) 1.0754(2) 1.0996(3) 0.0314(8) Uani 1 1 d . . .
C1B C 0.3692(6) 1.4389(6) 1.1201(9) 0.108(4) Uani 1 1 d . . .
H1B H 0.3465 1.4827 1.1229 0.129 Uiso 1 1 calc R . .
C2B C 0.3754(4) 1.3865(5) 1.2133(8) 0.085(3) Uani 1 1 d . . .
H2BA H 0.3578 1.3934 1.2807 0.102 Uiso 1 1 calc R . .
C3B C 0.4085(3) 1.3237(4) 1.2032(6) 0.0532(15) Uani 1 1 d . . .
C4B C 0.4574(2) 1.2167(3) 1.2256(4) 0.0354(10) Uani 1 1 d . . .
C5B C 0.4337(3) 1.3115(3) 1.1029(5) 0.0414(12) Uani 1 1 d . . .
C6B C 0.4269(4) 1.3640(4) 1.0102(6) 0.066(2) Uani 1 1 d . . .
H6B H 0.4431 1.3562 0.9410 0.079 Uiso 1 1 calc R . .
C7B C 0.3957(6) 1.4283(6) 1.0222(8) 0.101(4) Uani 1 1 d . . .
H7B H 0.3922 1.4665 0.9618 0.121 Uiso 1 1 calc R . .
C8B C 0.4809(2) 1.1429(3) 1.2787(4) 0.0343(10) Uani 1 1 d . . .
H8BA H 0.4721 1.1369 1.3602 0.041 Uiso 1 1 calc R . .
H8BB H 0.5222 1.1431 1.2866 0.041 Uiso 1 1 calc R . .
C9B C 0.45561(19) 1.0748(3) 1.1979(4) 0.0318(9) Uani 1 1 d . . .
H9B H 0.4742 1.0269 1.2329 0.038 Uiso 1 1 calc R . .
C10B C 0.3939(2) 1.0687(3) 1.1967(4) 0.0316(10) Uani 1 1 d . . .
C11B C 0.3141(2) 1.0564(3) 1.2627(5) 0.0355(10) Uani 1 1 d . . .
C12B C 0.2715(3) 1.0483(4) 1.3282(5) 0.0451(13) Uani 1 1 d . . .
H12B H 0.2796 1.0408 1.4130 0.054 Uiso 1 1 calc R . .
C13B C 0.2170(2) 1.0514(4) 1.2650(6) 0.0463(13) Uani 1 1 d . . .
H13B H 0.1869 1.0455 1.3070 0.056 Uiso 1 1 calc R . .
C14B C 0.2051(2) 1.0630(4) 1.1411(6) 0.0488(14) Uani 1 1 d . . .
H14B H 0.1671 1.0649 1.1005 0.059 Uiso 1 1 calc R . .
C15B C 0.2482(2) 1.0720(3) 1.0740(5) 0.0434(12) Uani 1 1 d . . .
H15B H 0.2400 1.0800 0.9893 0.052 Uiso 1 1 calc R . .
C16B C 0.3028(2) 1.0685(3) 1.1375(5) 0.0347(10) Uani 1 1 d . . .
O13 O 0.43335(15) 1.1752(2) 0.8879(3) 0.0313(7) Uani 1 1 d . . .
H13 H 0.4297 1.2151 0.8433 0.038 Uiso 1 1 d . . .
Cl1 Cl 1.0000 0.47160(9) 0.5000 0.0359(4) Uani 1 2 d S . .
O1P O 1.0147(2) 0.4260(3) 0.6053(4) 0.0516(11) Uani 1 1 d . . .
O2P O 0.95310(18) 0.5190(3) 0.5121(4) 0.0474(9) Uani 1 1 d . . .
Cl2D Cl 0.88817(19) 0.7713(3) 0.5803(4) 0.0503(5) Uiso 0.377(4) 1 d PD A 1
O3D O 0.9193(7) 0.7839(11) 0.6995(11) 0.078(2) Uiso 0.377(4) 1 d PD A 1
O4D O 0.9189(7) 0.7182(9) 0.5236(15) 0.078(2) Uiso 0.377(4) 1 d PD A 1
O5D O 0.8292(5) 0.7659(9) 0.5816(15) 0.078(2) Uiso 0.377(4) 1 d PD A 1
O6D O 0.8936(7) 0.8353(8) 0.5026(14) 0.078(2) Uiso 0.377(4) 1 d PD A 1
Cl2E Cl 0.87573(11) 0.73755(18) 0.5723(2) 0.0503(5) Uiso 0.623(4) 1 d PD A 2
O3E O 0.9089(6) 0.7667(8) 0.6862(10) 0.0928(18) Uiso 0.623(4) 1 d PD A 2
O4E O 0.9031(5) 0.6874(7) 0.5079(11) 0.0928(18) Uiso 0.623(4) 1 d PD A 2
O5E O 0.8277(5) 0.6976(7) 0.5998(11) 0.0928(18) Uiso 0.623(4) 1 d PD A 2
O6E O 0.8566(5) 0.7999(7) 0.4958(11) 0.0928(18) Uiso 0.623(4) 1 d PD A 2
Cl3 Cl 0.5000 0.6615(3) 0.5000 0.1077(12) Uiso 1 2 d SD . .
O7PA O 0.4573(8) 0.6047(12) 0.4638(19) 0.120(3) Uiso 0.50 1 d PD B -1
O7PB O 0.5374(8) 0.6263(11) 0.595(2) 0.120(3) Uiso 0.50 1 d PD B -1
O8PA O 0.5344(8) 0.6776(12) 0.3944(16) 0.120(3) Uiso 0.50 1 d PD B -1
O8PB O 0.4733(8) 0.7246(11) 0.5477(19) 0.120(3) Uiso 0.50 1 d PD B -1
O1S O 0.8166(2) 0.2985(2) 0.5506(4) 0.0528(11) Uani 1 1 d . . .
C1S C 0.8384(4) 0.2846(5) 0.4457(7) 0.0659(19) Uani 1 1 d . . .
H1SA H 0.8101 0.2580 0.3852 0.079 Uiso 1 1 calc R . .
H1SB H 0.8722 0.2520 0.4652 0.079 Uiso 1 1 calc R . .
C2S C 0.8533(4) 0.3589(5) 0.3966(8) 0.070(2) Uani 1 1 d . . .
H2SA H 0.8718 0.3499 0.3281 0.106 Uiso 1 1 calc R . .
H2SB H 0.8788 0.3868 0.4594 0.106 Uiso 1 1 calc R . .
H2SC H 0.8191 0.3888 0.3701 0.106 Uiso 1 1 calc R . .
C3S C 0.7973(4) 0.2320(4) 0.6003(7) 0.0632(18) Uani 1 1 d . . .
H3SA H 0.8290 0.1967 0.6279 0.076 Uiso 1 1 calc R . .
H3SB H 0.7690 0.2057 0.5394 0.076 Uiso 1 1 calc R . .
C4S C 0.7716(4) 0.2570(5) 0.7053(8) 0.073(2) Uani 1 1 d . . .
H4SA H 0.7623 0.2122 0.7491 0.110 Uiso 1 1 calc R . .
H4SB H 0.7373 0.2862 0.6755 0.110 Uiso 1 1 calc R . .
H4SC H 0.7984 0.2890 0.7594 0.110 Uiso 1 1 calc R . .
N1S N 0.3172(2) 1.2055(3) 0.8987(5) 0.0426(10) Uani 1 1 d . . .
C5S C 0.2931(4) 1.3371(5) 0.8010(11) 0.085(3) Uani 1 1 d . . .
H5SA H 0.3270 1.3685 0.8105 0.128 Uiso 1 1 calc R . .
H5SB H 0.2652 1.3624 0.8395 0.128 Uiso 1 1 calc R . .
H5SC H 0.2777 1.3301 0.7150 0.128 Uiso 1 1 calc R . .
C6S C 0.3070(3) 1.2637(4) 0.8568(6) 0.0484(14) Uani 1 1 d . . .
N2S N 0.5802(11) 0.4576(13) 0.258(2) 0.116(6) Uiso 0.50 1 d P C -2
C7S C 0.5527(9) 0.4552(12) 0.3115(19) 0.081(5) Uiso 0.50 1 d P C -2
C8S C 0.5268(13) 0.4252(17) 0.399(3) 0.119(8) Uiso 0.50 1 d P C -2
H8SA H 0.5153 0.3728 0.3777 0.178 Uiso 0.50 1 calc PR C -2
H8SB H 0.4937 0.4558 0.4050 0.178 Uiso 0.50 1 calc PR C -2
H8SC H 0.5531 0.4257 0.4765 0.178 Uiso 0.50 1 calc PR C -2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O1A 1.888(3) 2_657 ?
Mn1 O1A 1.888(3) . ?
Mn1 O1B 2.102(4) 2_657 ?
Mn1 O1B 2.102(4) . ?
Mn1 N2A 2.159(4) . ?
Mn1 N2A 2.159(4) 2_657 ?
Mn2 O13 1.854(3) 2_657 ?
Mn2 O13 1.854(3) . ?
Mn2 N1B 2.101(4) 2_657 ?
Mn2 N1B 2.101(4) . ?
Mn2 O1B 2.165(4) 2_657 ?
Mn2 O1B 2.165(4) . ?
Mn3 O13 2.040(4) . ?
Mn3 N4B 2.145(4) . ?
Mn3 N4A 2.151(4) . ?
Mn3 O1A 2.277(3) . ?
Mn3 N1S 2.388(5) . ?
Mn3 O1B 2.433(3) . ?
O1A C9A 1.401(5) . ?
N1A C4A 1.344(7) . ?
N1A C3A 1.392(8) . ?
N1A H1A 0.8800 . ?
N2A C4A 1.316(7) . ?
N2A C5A 1.413(7) . ?
N3A C10A 1.348(6) . ?
N3A C11A 1.393(7) . ?
N3A H3A 0.8800 . ?
N4A C10A 1.322(6) . ?
N4A C16A 1.396(6) . ?
C1A C2A 1.381(11) . ?
C1A C7A 1.385(11) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.385(8) . ?
C2A H2A 0.9500 . ?
C3A C5A 1.381(8) . ?
C4A C8A 1.517(7) . ?
C5A C6A 1.406(8) . ?
C6A C7A 1.369(9) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.484(7) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.518(7) . ?
C9A H9A 1.0000 . ?
C11A C16A 1.387(7) . ?
C11A C12A 1.401(7) . ?
C12A C13A 1.375(9) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.389(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.372(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.396(8) . ?
C15A H15A 0.9500 . ?
O1B C9B 1.417(5) . ?
N1B C4B 1.316(7) . ?
N1B C5B 1.394(7) . ?
N2B C4B 1.347(7) . ?
N2B C3B 1.393(8) . ?
N2B H2B 0.8800 . ?
N3B C10B 1.348(6) . ?
N3B C11B 1.379(7) . ?
N3B H3B 0.8800 . ?
N4B C10B 1.324(6) . ?
N4B C16B 1.393(6) . ?
C1B C2B 1.387(13) . ?
C1B C7B 1.396(13) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.382(10) . ?
C2B H2BA 0.9500 . ?
C3B C5B 1.405(8) . ?
C4B C8B 1.495(8) . ?
C5B C6B 1.383(9) . ?
C6B C7B 1.381(10) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.559(7) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.498(6) . ?
C9B H9B 1.0000 . ?
C11B C12B 1.390(7) . ?
C11B C16B 1.406(7) . ?
C12B C13B 1.379(9) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.390(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.413(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.383(7) . ?
C15B H15B 0.9500 . ?
O13 H13 0.8586 . ?
Cl1 O1P 1.423(4) 2_756 ?
Cl1 O1P 1.423(4) . ?
Cl1 O2P 1.438(4) . ?
Cl1 O2P 1.438(4) 2_756 ?
Cl2D O4D 1.421(11) . ?
Cl2D O3D 1.430(11) . ?
Cl2D O5D 1.435(11) . ?
Cl2D O6D 1.450(11) . ?
Cl2E O4E 1.391(11) . ?
Cl2E O6E 1.418(11) . ?
Cl2E O5E 1.446(11) . ?
Cl2E O3E 1.474(11) . ?
Cl3 O7PB 1.41(2) 2_656 ?
Cl3 O7PB 1.41(2) . ?
Cl3 O7PA 1.44(2) 2_656 ?
Cl3 O7PA 1.44(2) . ?
Cl3 O8PB 1.440(19) 2_656 ?
Cl3 O8PB 1.440(19) . ?
Cl3 O8PA 1.607(14) 2_656 ?
Cl3 O8PA 1.607(14) . ?
O1S C1S 1.409(9) . ?
O1S C3S 1.415(8) . ?
C1S C2S 1.490(12) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.508(11) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N1S C6S 1.135(8) . ?
C5S C6S 1.447(10) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
N2S C7S 0.98(3) . ?
C7S C8S 1.37(3) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Mn1 O1A 174.4(2) 2_657 . ?
O1A Mn1 O1B 80.64(13) 2_657 2_657 ?
O1A Mn1 O1B 95.02(14) . 2_657 ?
O1A Mn1 O1B 95.02(14) 2_657 . ?
O1A Mn1 O1B 80.64(13) . . ?
O1B Mn1 O1B 80.14(18) 2_657 . ?
O1A Mn1 N2A 95.05(16) 2_657 . ?
O1A Mn1 N2A 88.99(15) . . ?
O1B Mn1 N2A 96.74(14) 2_657 . ?
O1B Mn1 N2A 168.82(14) . . ?
O1A Mn1 N2A 88.99(15) 2_657 2_657 ?
O1A Mn1 N2A 95.05(16) . 2_657 ?
O1B Mn1 N2A 168.82(14) 2_657 2_657 ?
O1B Mn1 N2A 96.73(14) . 2_657 ?
N2A Mn1 N2A 88.3(2) . 2_657 ?
O13 Mn2 O13 177.0(2) 2_657 . ?
O13 Mn2 N1B 92.34(17) 2_657 2_657 ?
O13 Mn2 N1B 89.33(16) . 2_657 ?
O13 Mn2 N1B 89.33(16) 2_657 . ?
O13 Mn2 N1B 92.34(17) . . ?
N1B Mn2 N1B 113.4(2) 2_657 . ?
O13 Mn2 O1B 83.69(14) 2_657 2_657 ?
O13 Mn2 O1B 93.92(14) . 2_657 ?
N1B Mn2 O1B 85.07(15) 2_657 2_657 ?
N1B Mn2 O1B 160.56(15) . 2_657 ?
O13 Mn2 O1B 93.93(14) 2_657 . ?
O13 Mn2 O1B 83.69(14) . . ?
N1B Mn2 O1B 160.56(15) 2_657 . ?
N1B Mn2 O1B 85.07(15) . . ?
O1B Mn2 O1B 77.37(18) 2_657 . ?
O13 Mn3 N4B 129.03(15) . . ?
O13 Mn3 N4A 116.31(15) . . ?
N4B Mn3 N4A 114.18(16) . . ?
O13 Mn3 O1A 93.91(13) . . ?
N4B Mn3 O1A 106.17(14) . . ?
N4A Mn3 O1A 73.88(14) . . ?
O13 Mn3 N1S 81.13(15) . . ?
N4B Mn3 N1S 90.61(17) . . ?
N4A Mn3 N1S 92.18(17) . . ?
O1A Mn3 N1S 161.41(15) . . ?
O13 Mn3 O1B 73.40(13) . . ?
N4B Mn3 O1B 72.86(13) . . ?
N4A Mn3 O1B 139.94(14) . . ?
O1A Mn3 O1B 66.54(12) . . ?
N1S Mn3 O1B 127.79(15) . . ?
C9A O1A Mn1 128.4(3) . . ?
C9A O1A Mn3 116.5(3) . . ?
Mn1 O1A Mn3 112.65(14) . . ?
C4A N1A C3A 108.3(5) . . ?
C4A N1A H1A 125.9 . . ?
C3A N1A H1A 125.9 . . ?
C4A N2A C5A 105.2(4) . . ?
C4A N2A Mn1 120.2(4) . . ?
C5A N2A Mn1 130.8(3) . . ?
C10A N3A C11A 106.5(4) . . ?
C10A N3A H3A 126.7 . . ?
C11A N3A H3A 126.7 . . ?
C10A N4A C16A 105.5(4) . . ?
C10A N4A Mn3 116.2(3) . . ?
C16A N4A Mn3 137.7(3) . . ?
C2A C1A C7A 122.0(6) . . ?
C2A C1A H1AA 119.0 . . ?
C7A C1A H1AA 119.0 . . ?
C1A C2A C3A 115.6(7) . . ?
C1A C2A H2A 122.2 . . ?
C3A C2A H2A 122.2 . . ?
C5A C3A C2A 123.2(6) . . ?
C5A C3A N1A 104.9(5) . . ?
C2A C3A N1A 131.9(6) . . ?
N2A C4A N1A 112.2(5) . . ?
N2A C4A C8A 126.8(5) . . ?
N1A C4A C8A 121.0(5) . . ?
C3A C5A C6A 120.1(5) . . ?
C3A C5A N2A 109.4(5) . . ?
C6A C5A N2A 130.4(5) . . ?
C7A C6A C5A 116.6(6) . . ?
C7A C6A H6A 121.7 . . ?
C5A C6A H6A 121.7 . . ?
C6A C7A C1A 122.3(6) . . ?
C6A C7A H7A 118.9 . . ?
C1A C7A H7A 118.9 . . ?
C9A C8A C4A 112.4(4) . . ?
C9A C8A H8AA 109.1 . . ?
C4A C8A H8AA 109.1 . . ?
C9A C8A H8AB 109.1 . . ?
C4A C8A H8AB 109.1 . . ?
H8AA C8A H8AB 107.9 . . ?
O1A C9A C8A 114.8(4) . . ?
O1A C9A C10A 105.8(4) . . ?
C8A C9A C10A 112.4(4) . . ?
O1A C9A H9A 107.9 . . ?
C8A C9A H9A 107.9 . . ?
C10A C9A H9A 107.9 . . ?
N4A C10A N3A 112.9(4) . . ?
N4A C10A C9A 122.3(4) . . ?
N3A C10A C9A 124.7(4) . . ?
C16A C11A N3A 106.2(4) . . ?
C16A C11A C12A 122.8(5) . . ?
N3A C11A C12A 131.0(5) . . ?
C13A C12A C11A 115.9(5) . . ?
C13A C12A H12A 122.1 . . ?
C11A C12A H12A 122.1 . . ?
C12A C13A C14A 122.1(5) . . ?
C12A C13A H13A 118.9 . . ?
C14A C13A H13A 118.9 . . ?
C15A C14A C13A 121.6(5) . . ?
C15A C14A H14A 119.2 . . ?
C13A C14A H14A 119.2 . . ?
C14A C15A C16A 117.9(5) . . ?
C14A C15A H15A 121.1 . . ?
C16A C15A H15A 121.1 . . ?
C11A C16A N4A 108.8(4) . . ?
C11A C16A C15A 119.7(5) . . ?
N4A C16A C15A 131.3(5) . . ?
C9B O1B Mn1 118.8(3) . . ?
C9B O1B Mn2 126.9(3) . . ?
Mn1 O1B Mn2 101.25(12) . . ?
C9B O1B Mn3 114.1(3) . . ?
Mn1 O1B Mn3 99.68(12) . . ?
Mn2 O1B Mn3 89.65(12) . . ?
C4B N1B C5B 106.7(4) . . ?
C4B N1B Mn2 121.7(4) . . ?
C5B N1B Mn2 130.5(4) . . ?
C4B N2B C3B 107.8(5) . . ?
C4B N2B H2B 126.1 . . ?
C3B N2B H2B 126.1 . . ?
C10B N3B C11B 108.6(4) . . ?
C10B N3B H3B 125.7 . . ?
C11B N3B H3B 125.7 . . ?
C10B N4B C16B 106.9(4) . . ?
C10B N4B Mn3 118.7(3) . . ?
C16B N4B Mn3 134.4(3) . . ?
C2B C1B C7B 121.0(7) . . ?
C2B C1B H1B 119.5 . . ?
C7B C1B H1B 119.5 . . ?
C3B C2B C1B 116.6(7) . . ?
C3B C2B H2BA 121.7 . . ?
C1B C2B H2BA 121.7 . . ?
C2B C3B N2B 132.1(6) . . ?
C2B C3B C5B 122.6(6) . . ?
N2B C3B C5B 105.3(5) . . ?
N1B C4B N2B 112.0(5) . . ?
N1B C4B C8B 124.9(5) . . ?
N2B C4B C8B 123.0(5) . . ?
C6B C5B N1B 131.5(6) . . ?
C6B C5B C3B 120.2(6) . . ?
N1B C5B C3B 108.3(5) . . ?
C7B C6B C5B 117.4(7) . . ?
C7B C6B H6B 121.3 . . ?
C5B C6B H6B 121.3 . . ?
C6B C7B C1B 122.2(8) . . ?
C6B C7B H7B 118.9 . . ?
C1B C7B H7B 118.9 . . ?
C4B C8B C9B 110.7(4) . . ?
C4B C8B H8BA 109.5 . . ?
C9B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
C9B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 108.1 . . ?
O1B C9B C10B 108.9(4) . . ?
O1B C9B C8B 112.5(4) . . ?
C10B C9B C8B 109.9(4) . . ?
O1B C9B H9B 108.5 . . ?
C10B C9B H9B 108.5 . . ?
C8B C9B H9B 108.5 . . ?
N4B C10B N3B 111.1(4) . . ?
N4B C10B C9B 124.9(4) . . ?
N3B C10B C9B 124.0(4) . . ?
N3B C11B C12B 132.6(5) . . ?
N3B C11B C16B 105.4(4) . . ?
C12B C11B C16B 122.1(5) . . ?
C13B C12B C11B 117.2(5) . . ?
C13B C12B H12B 121.4 . . ?
C11B C12B H12B 121.4 . . ?
C12B C13B C14B 121.4(5) . . ?
C12B C13B H13B 119.3 . . ?
C14B C13B H13B 119.3 . . ?
C13B C14B C15B 121.8(5) . . ?
C13B C14B H14B 119.1 . . ?
C15B C14B H14B 119.1 . . ?
C16B C15B C14B 116.7(5) . . ?
C16B C15B H15B 121.6 . . ?
C14B C15B H15B 121.6 . . ?
C15B C16B N4B 131.1(5) . . ?
C15B C16B C11B 120.8(5) . . ?
N4B C16B C11B 108.0(4) . . ?
Mn2 O13 Mn3 112.87(17) . . ?
Mn2 O13 H13 111.0 . . ?
Mn3 O13 H13 133.3 . . ?
O1P Cl1 O1P 111.5(4) 2_756 . ?
O1P Cl1 O2P 109.3(3) 2_756 . ?
O1P Cl1 O2P 108.8(2) . . ?
O1P Cl1 O2P 108.8(2) 2_756 2_756 ?
O1P Cl1 O2P 109.3(3) . 2_756 ?
O2P Cl1 O2P 109.2(4) . 2_756 ?
O4D Cl2D O3D 107.5(10) . . ?
O4D Cl2D O5D 124.7(10) . . ?
O3D Cl2D O5D 110.4(10) . . ?
O4D Cl2D O6D 96.8(9) . . ?
O3D Cl2D O6D 110.9(10) . . ?
O5D Cl2D O6D 105.3(9) . . ?
O4E Cl2E O6E 107.7(7) . . ?
O4E Cl2E O5E 106.9(7) . . ?
O6E Cl2E O5E 108.8(7) . . ?
O4E Cl2E O3E 116.2(8) . . ?
O6E Cl2E O3E 109.0(7) . . ?
O5E Cl2E O3E 108.0(7) . . ?
O7PB Cl3 O7PB 128.0(18) 2_656 . ?
O7PB Cl3 O7PA 103.6(12) 2_656 2_656 ?
O7PB Cl3 O7PA 32.6(10) . 2_656 ?
O7PB Cl3 O7PA 32.6(10) 2_656 . ?
O7PB Cl3 O7PA 103.6(12) . . ?
O7PA Cl3 O7PA 92.2(17) 2_656 . ?
O7PB Cl3 O8PB 108.8(11) 2_656 2_656 ?
O7PB Cl3 O8PB 110.7(12) . 2_656 ?
O7PA Cl3 O8PB 106.8(11) 2_656 2_656 ?
O7PA Cl3 O8PB 141.1(11) . 2_656 ?
O7PB Cl3 O8PB 110.7(12) 2_656 . ?
O7PB Cl3 O8PB 108.7(11) . . ?
O7PA Cl3 O8PB 141.1(11) 2_656 . ?
O7PA Cl3 O8PB 106.8(11) . . ?
O8PB Cl3 O8PB 79.3(17) 2_656 . ?
O7PB Cl3 O8PA 107.1(11) 2_656 2_656 ?
O7PB Cl3 O8PA 81.9(11) . 2_656 ?
O7PA Cl3 O8PA 111.0(11) 2_656 2_656 ?
O7PA Cl3 O8PA 83.4(11) . 2_656 ?
O8PB Cl3 O8PA 118.6(13) 2_656 2_656 ?
O8PB Cl3 O8PA 41.6(9) . 2_656 ?
O7PB Cl3 O8PA 81.9(11) 2_656 . ?
O7PB Cl3 O8PA 107.1(11) . . ?
O7PA Cl3 O8PA 83.4(11) 2_656 . ?
O7PA Cl3 O8PA 111.0(11) . . ?
O8PB Cl3 O8PA 41.6(9) 2_656 . ?
O8PB Cl3 O8PA 118.6(13) . . ?
O8PA Cl3 O8PA 159.8(15) 2_656 . ?
C1S O1S C3S 113.4(5) . . ?
O1S C1S C2S 108.6(6) . . ?
O1S C1S H1SA 110.0 . . ?
C2S C1S H1SA 110.0 . . ?
O1S C1S H1SB 110.0 . . ?
C2S C1S H1SB 110.0 . . ?
H1SA C1S H1SB 108.4 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 106.9(6) . . ?
O1S C3S H3SA 110.3 . . ?
C4S C3S H3SA 110.3 . . ?
O1S C3S H3SB 110.3 . . ?
C4S C3S H3SB 110.3 . . ?
H3SA C3S H3SB 108.6 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C6S N1S Mn3 149.2(5) . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N1S C6S C5S 178.6(9) . . ?
N2S C7S C8S 156(3) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O8PB 0.88 2.24 2.96(2) 139.0 .
N3A H3A O1S 0.88 1.89 2.728(6) 159.8 3_455
N2B H2B O4E 0.88 2.20 3.033(13) 156.9 3_456
N3B H3B O2P 0.88 2.06 2.910(6) 161.5 3_456
O13 H13 O3D 0.86 2.00 2.834(17) 162.4 3_455

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.78
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.123

_vrf_PLAT601_4                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 150 Ang3
RESPONSE: Two voids of 150 Ang3 and 38 electrons where found 
but attempts to used solvent-mask procedure (The squeeze/bypass method 
implemented in platon) doesn't improve the refinement significantly.
The model was refined without applying a solvent-mask procedure. 
   
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.128  0.000       147        38 ' '
   2  0.500  0.628  0.000       147        38 ' '
;
_database_code_depnum_ccdc_archive 'CCDC 1003579'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

# start Validation Reply Form

_vrf_PLAT601_6                   
;
PROBLEM: ALERT: void in the structure
RESPONSE: the squeeze/bypass procedure was used (see refine-special-details)
;

# end Validation Reply Form

_audit_creation_date             2011-12-20
_audit_creation_method           
;
  Olex2 1.1-alpha
  (compiled 2011.08.21 svn.r1945, GUI svn.r3824)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C88 H64 Mn4 N16 O8 P2, C24 H20 O4 P2, 5(C2 H6 O)'
_chemical_formula_sum            'C122 H114 Mn4 N16 O17 P4'
_chemical_formula_weight         2419.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mn1 C30 P1 O4 N5 '
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.4101(7)
_cell_length_b                   16.1505(4)
_cell_length_c                   27.3141(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.760(3)
_cell_angle_gamma                90.00
_cell_volume                     11935.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9189
_cell_measurement_temperature    180
_cell_measurement_theta_max      73.2274
_cell_measurement_theta_min      3.1841
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5016
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22646
_diffrn_reflns_theta_full        73.39
_diffrn_reflns_theta_max         73.39
_diffrn_reflns_theta_min         3.19
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00  -20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.4365  -77.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega -112.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.4365  -38.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
  3 omega   19.00   53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       37.4365 -115.0000   95.0000 34

#__ type_ start__ end____ width___ exp.time_
  4 omega   26.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       37.4365 -115.0000  174.0000 64

#__ type_ start__ end____ width___ exp.time_
  5 omega  109.00  151.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  168.0000   48.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega   26.00  138.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
  7 omega   79.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  8 omega   82.00  136.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega  134.00  161.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  111.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   53.00   78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   15.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega  137.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   15.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 12 omega  115.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  111.0000   30.0000 58
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0440621000
_diffrn_orient_matrix_UB_12      0.0484712000
_diffrn_orient_matrix_UB_13      0.0352466000
_diffrn_orient_matrix_UB_21      -0.0347993000
_diffrn_orient_matrix_UB_22      0.0422108000
_diffrn_orient_matrix_UB_23      0.0259663000
_diffrn_orient_matrix_UB_31      0.0095006000
_diffrn_orient_matrix_UB_32      -0.0705453000
_diffrn_orient_matrix_UB_33      0.0398331000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_number_gt                9399
_reflns_number_total             11658
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         3.414
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11658
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1521P)²+12.1212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2335
_refine_special_details          
;

Apart for the complexe and the conterion, one disordered solvent molecule 
of ethanol was located, making an hydrogen bond to N11B. DFIX (C1-O1 and C2O1),
 DANG(C2O1 and C5O1)and SIMU restrains were applied to the disordered molecules. 
 The model for
 this molecule is not completely adequate, as reflected by the remaining
 peak in the Fourier difference next to it. Other solvent molecules were 
even more disordered and the squeeze/bypass procedure was used to model 
them. 2 voids of 927 A³ each and containing about 150 electrons were 
found corresponding to about 6 methanol molecules which were added to 
the formula.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 1.0000 0.14780(5) 0.2500 0.03305(19) Uani 1 2 d S . .
Mn02 Mn 0.89368(2) 0.27424(4) 0.23744(2) 0.03586(17) Uani 1 1 d . . .
Mn03 Mn 1.0000 0.38220(5) 0.2500 0.0416(2) Uani 1 2 d S . .
P1C P 0.88674(4) 0.08491(6) 0.19368(4) 0.0430(2) Uani 1 1 d . . .
P1D P 0.64082(4) 0.03456(7) 0.03941(4) 0.0478(3) Uani 1 1 d . . .
O1B O 0.95604(9) 0.26351(15) 0.20782(9) 0.0340(5) Uani 1 1 d . . .
O2D O 0.62073(13) 0.0861(2) -0.00804(11) 0.0564(7) Uani 1 1 d . . .
O3C O 0.94110(10) 0.06515(19) 0.21701(11) 0.0488(6) Uani 1 1 d . . .
N4B N 1.01938(11) 0.1663(2) 0.17767(11) 0.0377(6) Uani 1 1 d . . .
O1A O 0.94374(10) 0.36453(17) 0.28374(10) 0.0425(6) Uani 1 1 d . . .
O2C O 0.86703(11) 0.15850(19) 0.21524(12) 0.0499(7) Uani 1 1 d . . .
O3D O 0.60519(12) -0.0224(2) 0.05363(12) 0.0582(8) Uani 1 1 d . . .
N14B N 0.85978(11) 0.34691(19) 0.17089(11) 0.0381(6) Uani 1 1 d . . .
N21B N 0.84272(12) 0.3907(2) 0.08988(11) 0.0405(7) Uani 1 1 d . . .
H21B H 0.8460 0.3998 0.0600 0.049 Uiso 1 1 calc R . .
N4A N 0.86926(11) 0.2885(2) 0.30420(11) 0.0379(6) Uani 1 1 d . . .
N14A N 1.02411(13) 0.4728(2) 0.31108(13) 0.0454(7) Uani 1 1 d . . .
N11B N 1.00141(14) 0.2238(3) 0.09971(13) 0.0531(9) Uani 1 1 d . . .
H11B H 0.9880 0.2563 0.0743 0.064 Uiso 1 1 calc R . .
C5A C 0.83364(14) 0.2534(2) 0.32274(13) 0.0356(7) Uani 1 1 d . . .
N11A N 0.87254(16) 0.3505(2) 0.37669(15) 0.0579(9) Uani 1 1 d . . .
H11A H 0.8816 0.3846 0.4020 0.069 Uiso 1 1 calc R . .
C15B C 0.81559(13) 0.3893(2) 0.15749(14) 0.0369(7) Uani 1 1 d . . .
C11B C 0.95273(14) 0.2684(2) 0.15826(13) 0.0353(7) Uani 1 1 d . . .
C12B C 0.91803(14) 0.3088(2) 0.12204(13) 0.0393(7) Uani 1 1 d . . .
H12B H 0.9219 0.3115 0.0895 0.047 Uiso 1 1 calc R . .
N21A N 1.02450(17) 0.5495(3) 0.37936(16) 0.0642(10) Uani 1 1 d . . .
H21A H 1.0170 0.5669 0.4058 0.077 Uiso 1 1 calc R . .
C20B C 0.80413(14) 0.4165(2) 0.10640(14) 0.0394(7) Uani 1 1 d . . .
C13B C 0.87497(14) 0.3484(2) 0.12891(13) 0.0372(7) Uani 1 1 d . . .
C6A C 0.80092(14) 0.1897(2) 0.30296(16) 0.0433(8) Uani 1 1 d . . .
H6A H 0.7997 0.1637 0.2722 0.052 Uiso 1 1 calc R . .
C13C C 0.8516(5) 0.1275(8) 0.0206(3) 0.146(5) Uani 1 1 d . . .
H13C H 0.8433 0.1342 -0.0148 0.175 Uiso 1 1 calc R . .
C10A C 0.83509(18) 0.2924(3) 0.36878(16) 0.0500(9) Uani 1 1 d . . .
C10B C 1.03688(17) 0.1649(4) 0.10165(16) 0.0583(12) Uani 1 1 d . . .
C4C C 0.85054(16) -0.0033(3) 0.20124(16) 0.0480(9) Uani 1 1 d . . .
C3B C 0.99158(14) 0.2212(2) 0.14508(13) 0.0375(7) Uani 1 1 d . . .
C18B C 0.72940(16) 0.4746(3) 0.11078(19) 0.0540(10) Uani 1 1 d . . .
H18B H 0.7001 0.5031 0.0957 0.065 Uiso 1 1 calc R . .
C5B C 1.04770(15) 0.1281(3) 0.15022(15) 0.0459(9) Uani 1 1 d . . .
C4D C 0.69109(17) -0.0275(3) 0.03155(15) 0.0493(9) Uani 1 1 d . . .
C16B C 0.78343(15) 0.4058(2) 0.18635(15) 0.0428(8) Uani 1 1 d . . .
H16B H 0.7907 0.3886 0.2203 0.051 Uiso 1 1 calc R . .
C19B C 0.76097(16) 0.4589(3) 0.08214(17) 0.0489(9) Uani 1 1 d . . .
H19B H 0.7536 0.4761 0.0481 0.059 Uiso 1 1 calc R . .
C10D C 0.66864(18) 0.1039(3) 0.09236(17) 0.0550(10) Uani 1 1 d . . .
C3A C 0.89214(16) 0.3444(3) 0.33803(16) 0.0478(9) Uani 1 1 d . . .
C7A C 0.76973(17) 0.1661(3) 0.3314(2) 0.0614(12) Uani 1 1 d . . .
H7A H 0.7472 0.1234 0.3196 0.074 Uiso 1 1 calc R . .
C15A C 1.06083(16) 0.5328(3) 0.31974(17) 0.0484(9) Uani 1 1 d . . .
C9D C 0.6790(2) -0.0862(3) -0.00852(18) 0.0601(11) Uani 1 1 d . . .
H9D H 0.6465 -0.0907 -0.0297 0.072 Uiso 1 1 calc R . .
C13A C 1.00276(16) 0.4857(3) 0.34832(18) 0.0530(10) Uani 1 1 d . . .
C9C C 0.80159(17) 0.0077(3) 0.19759(18) 0.0555(10) Uani 1 1 d . . .
H9C H 0.7877 0.0603 0.1917 0.067 Uiso 1 1 calc R . .
C17B C 0.74055(16) 0.4486(3) 0.16239(18) 0.0525(10) Uani 1 1 d . . .
H17B H 0.7185 0.4604 0.1806 0.063 Uiso 1 1 calc R . .
C6B C 1.08139(17) 0.0634(3) 0.16370(18) 0.0592(12) Uani 1 1 d . . .
H6B H 1.0885 0.0375 0.1955 0.071 Uiso 1 1 calc R . .
C8A C 0.7722(2) 0.2063(4) 0.3774(2) 0.0789(17) Uani 1 1 d . . .
H8A H 0.7513 0.1888 0.3957 0.095 Uiso 1 1 calc R . .
C2A C 0.93582(19) 0.3889(3) 0.32654(16) 0.0551(11) Uani 1 1 d . . .
C16A C 1.0938(2) 0.5492(4) 0.2928(2) 0.0687(13) Uani 1 1 d . . .
H16A H 1.0942 0.5165 0.2649 0.082 Uiso 1 1 calc R . .
C15D C 0.6670(2) 0.0873(4) 0.1415(2) 0.0719(14) Uani 1 1 d . . .
H15D H 0.6520 0.0393 0.1484 0.086 Uiso 1 1 calc R . .
C20A C 1.06050(19) 0.5812(3) 0.36116(18) 0.0591(11) Uani 1 1 d . . .
C5D C 0.7394(2) -0.0222(3) 0.0622(2) 0.0648(12) Uani 1 1 d . . .
H5D H 0.7481 0.0161 0.0889 0.078 Uiso 1 1 calc R . .
C7B C 1.1039(2) 0.0391(5) 0.1276(2) 0.0815(19) Uani 1 1 d . . .
H7B H 1.1261 -0.0048 0.1353 0.098 Uiso 1 1 calc R . .
C15C C 0.8326(2) 0.1448(4) 0.0981(2) 0.0830(18) Uani 1 1 d . . .
H15C H 0.8113 0.1662 0.1149 0.100 Uiso 1 1 calc R . .
C10C C 0.87401(19) 0.1011(4) 0.12566(18) 0.0632(13) Uani 1 1 d . . .
C9A C 0.8039(2) 0.2698(4) 0.3967(2) 0.0700(15) Uani 1 1 d . . .
H9A H 0.8046 0.2966 0.4270 0.084 Uiso 1 1 calc R . .
C12A C 0.9616(2) 0.4453(3) 0.35883(18) 0.0605(11) Uani 1 1 d . . .
H12A H 0.9532 0.4588 0.3882 0.073 Uiso 1 1 calc R . .
C11C C 0.9056(3) 0.0717(5) 0.0999(2) 0.092(2) Uani 1 1 d . . .
H11C H 0.9339 0.0422 0.1170 0.110 Uiso 1 1 calc R . .
C8C C 0.7727(2) -0.0596(4) 0.2027(2) 0.0676(14) Uani 1 1 d . . .
H8C H 0.7394 -0.0519 0.1992 0.081 Uiso 1 1 calc R . .
C19A C 1.0932(3) 0.6494(4) 0.3764(2) 0.0864(19) Uani 1 1 d . . .
H19A H 1.0927 0.6836 0.4036 0.104 Uiso 1 1 calc R . .
C12D C 0.7137(3) 0.2300(4) 0.1226(3) 0.0806(17) Uani 1 1 d . . .
H12D H 0.7303 0.2765 0.1164 0.097 Uiso 1 1 calc R . .
C9B C 1.0603(2) 0.1406(5) 0.0658(2) 0.088(2) Uani 1 1 d . . .
H9B H 1.0531 0.1657 0.0337 0.106 Uiso 1 1 calc R . .
C7D C 0.7632(3) -0.1306(4) 0.0146(2) 0.0738(15) Uani 1 1 d . . .
H7D H 0.7873 -0.1650 0.0089 0.089 Uiso 1 1 calc R . .
C6C C 0.8422(3) -0.1469(4) 0.2174(3) 0.096(2) Uani 1 1 d . . .
H6C H 0.8563 -0.1992 0.2248 0.115 Uiso 1 1 calc R . .
C11D C 0.6919(2) 0.1756(3) 0.0833(2) 0.0690(13) Uani 1 1 d . . .
H11D H 0.6927 0.1871 0.0502 0.083 Uiso 1 1 calc R . .
C5C C 0.8706(2) -0.0808(4) 0.2112(3) 0.0766(16) Uani 1 1 d . . .
H5C H 0.9037 -0.0890 0.2138 0.092 Uiso 1 1 calc R . .
C7C C 0.7926(2) -0.1353(4) 0.2127(2) 0.0761(16) Uani 1 1 d . . .
H7C H 0.7733 -0.1799 0.2165 0.091 Uiso 1 1 calc R . .
C12C C 0.8935(4) 0.0877(7) 0.0467(3) 0.129(4) Uani 1 1 d . . .
H12C H 0.9151 0.0704 0.0291 0.154 Uiso 1 1 calc R . .
C8D C 0.7147(3) -0.1363(3) -0.0163(2) 0.0708(14) Uani 1 1 d . . .
H8D H 0.7062 -0.1749 -0.0428 0.085 Uiso 1 1 calc R . .
C6D C 0.7753(2) -0.0735(4) 0.0538(2) 0.0761(15) Uani 1 1 d . . .
H6D H 0.8079 -0.0693 0.0748 0.091 Uiso 1 1 calc R . .
C14C C 0.8224(3) 0.1568(7) 0.0462(3) 0.119(4) Uani 1 1 d . . .
H14C H 0.7943 0.1865 0.0285 0.143 Uiso 1 1 calc R . .
C8B C 1.0944(3) 0.0782(6) 0.0801(2) 0.108(3) Uani 1 1 d . . .
H8B H 1.1115 0.0615 0.0577 0.129 Uiso 1 1 calc R . .
C14D C 0.6883(3) 0.1446(6) 0.1810(2) 0.100(2) Uani 1 1 d . . .
H14D H 0.6872 0.1344 0.2141 0.119 Uiso 1 1 calc R . .
C13D C 0.7104(3) 0.2145(4) 0.1712(3) 0.089(2) Uani 1 1 d . . .
H13D H 0.7235 0.2524 0.1975 0.107 Uiso 1 1 calc R . .
C17A C 1.1256(2) 0.6138(5) 0.3077(3) 0.0882(19) Uani 1 1 d . . .
H17A H 1.1477 0.6253 0.2896 0.106 Uiso 1 1 calc R . .
C18A C 1.1257(3) 0.6620(5) 0.3486(3) 0.096(2) Uani 1 1 d . . .
H18A H 1.1485 0.7049 0.3581 0.116 Uiso 1 1 calc R . .
O1 O 0.95710(15) 0.3134(3) 0.00981(14) 0.0751(11) Uani 1 1 d D . .
H1B H 0.9346 0.3411 0.0142 0.113 Uiso 0.466(13) 1 d PR A 2
H1A H 0.9345 0.3445 0.0104 0.113 Uiso 0.534(13) 1 d PR A 1
C1 C 0.9579(4) 0.3232(6) -0.0414(3) 0.053(3) Uiso 0.466(13) 1 d PDU A 2
H1C H 0.9918 0.3391 -0.0375 0.063 Uiso 0.466(13) 1 calc PR A 2
H1D H 0.9385 0.3728 -0.0529 0.063 Uiso 0.466(13) 1 calc PR A 2
C4 C 0.9388(7) 0.2491(11) -0.0269(7) 0.120(6) Uiso 0.534(13) 1 d PDU A 1
H4A H 0.9347 0.2051 -0.0043 0.144 Uiso 0.534(13) 1 calc PR A 1
H4B H 0.9055 0.2690 -0.0432 0.144 Uiso 0.534(13) 1 calc PR A 1
C2 C 0.9463(10) 0.2014(17) -0.0677(10) 0.169(10) Uiso 0.534(13) 1 d PDU A 1
H2A H 0.9314 0.1478 -0.0684 0.254 Uiso 0.534(13) 1 calc PR A 1
H2B H 0.9811 0.1951 -0.0625 0.254 Uiso 0.534(13) 1 calc PR A 1
H2C H 0.9313 0.2291 -0.0998 0.254 Uiso 0.534(13) 1 calc PR A 1
C5 C 0.9449(12) 0.270(2) -0.0869(10) 0.170(12) Uiso 0.466(13) 1 d PDU A 2
H5A H 0.9192 0.2963 -0.1138 0.254 Uiso 0.466(13) 1 calc PR A 2
H5B H 0.9334 0.2178 -0.0786 0.254 Uiso 0.466(13) 1 calc PR A 2
H5E H 0.9734 0.2621 -0.0981 0.254 Uiso 0.466(13) 1 calc PR A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
Mn01 O1B 2.346(2) . ?
Mn01 O1B 2.346(3) 2_755 ?
Mn01 O3C 2.115(3) 2_755 ?
Mn01 O3C 2.115(3) . ?
Mn01 N4B 2.227(3) 2_755 ?
Mn01 N4B 2.227(3) . ?
Mn02 O1B 2.167(2) . ?
Mn02 O1A 2.156(3) . ?
Mn02 O2C 2.038(3) . ?
Mn02 N14B 2.131(3) . ?
Mn02 N4A 2.152(3) . ?
Mn03 O1B 2.384(3) 2_755 ?
Mn03 O1B 2.384(3) . ?
Mn03 O1A 2.094(3) 2_755 ?
Mn03 O1A 2.094(3) . ?
Mn03 N14A 2.167(3) 2_755 ?
Mn03 N14A 2.167(3) . ?
P1C O3C 1.514(3) . ?
P1C O2C 1.508(3) . ?
P1C C4C 1.805(4) . ?
P1C C10C 1.800(5) . ?
P1D O2D 1.499(3) . ?
P1D O3D 1.504(3) . ?
P1D C4D 1.810(5) . ?
P1D C10D 1.809(5) . ?
O1B C11B 1.330(4) . ?
N4B C3B 1.332(5) . ?
N4B C5B 1.399(5) . ?
O1A C2A 1.317(5) . ?
N14B C15B 1.377(5) . ?
N14B C13B 1.343(5) . ?
N21B C20B 1.372(5) . ?
N21B C13B 1.359(5) . ?
N4A C5A 1.384(4) . ?
N4A C3A 1.314(5) . ?
N14A C15A 1.390(5) . ?
N14A C13A 1.350(6) . ?
N11B C10B 1.375(6) . ?
N11B C3B 1.352(5) . ?
C5A C6A 1.382(6) . ?
C5A C10A 1.396(5) . ?
N11A C10A 1.386(6) . ?
N11A C3A 1.339(6) . ?
C15B C20B 1.404(5) . ?
C15B C16B 1.403(5) . ?
C11B C12B 1.334(5) . ?
C11B C3B 1.474(5) . ?
C12B C13B 1.443(5) . ?
N21A C13A 1.357(7) . ?
N21A C20A 1.366(7) . ?
C20B C19B 1.384(5) . ?
C6A C7A 1.397(6) . ?
C13C C12C 1.350(17) . ?
C13C C14C 1.322(16) . ?
C10A C9A 1.382(6) . ?
C10B C5B 1.400(6) . ?
C10B C9B 1.398(6) . ?
C4C C9C 1.375(6) . ?
C4C C5C 1.368(7) . ?
C18B C19B 1.381(6) . ?
C18B C17B 1.411(7) . ?
C5B C6B 1.389(6) . ?
C4D C9D 1.409(6) . ?
C4D C5D 1.376(7) . ?
C16B C17B 1.379(6) . ?
C10D C15D 1.385(7) . ?
C10D C11D 1.393(8) . ?
C3A C2A 1.547(7) . ?
C7A C8A 1.398(9) . ?
C15A C16A 1.382(7) . ?
C15A C20A 1.378(6) . ?
C9D C8D 1.365(8) . ?
C13A C12A 1.443(7) . ?
C9C C8C 1.395(7) . ?
C6B C7B 1.385(6) . ?
C8A C9A 1.360(9) . ?
C2A C12A 1.322(7) . ?
C16A C17A 1.358(9) . ?
C15D C14D 1.409(9) . ?
C20A C19A 1.418(8) . ?
C5D C6D 1.387(8) . ?
C7B C8B 1.392(9) . ?
C15C C10C 1.382(9) . ?
C15C C14C 1.372(9) . ?
C10C C11C 1.383(9) . ?
C11C C12C 1.410(11) . ?
C8C C7C 1.339(9) . ?
C19A C18A 1.378(10) . ?
C12D C11D 1.378(8) . ?
C12D C13D 1.381(10) . ?
C9B C8B 1.370(9) . ?
C7D C8D 1.382(9) . ?
C7D C6D 1.375(9) . ?
C6C C5C 1.380(9) . ?
C6C C7C 1.389(10) . ?
C14D C13D 1.358(11) . ?
C17A C18A 1.360(11) . ?
O1 C1 1.415(9) . ?
O1 C4 1.427(14) . ?
C1 C5 1.46(3) . ?
C4 C2 1.42(3) . ?

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
O1B Mn01 O1B 74.36(12) . 2_755 ?
O3C Mn01 O1B 161.01(10) 2_755 . ?
O3C Mn01 O1B 93.44(10) . . ?
O3C Mn01 O1B 161.01(10) . 2_755 ?
O3C Mn01 O1B 93.44(10) 2_755 2_755 ?
O3C Mn01 O3C 101.74(17) . 2_755 ?
O3C Mn01 N4B 94.82(12) 2_755 2_755 ?
O3C Mn01 N4B 94.87(11) . 2_755 ?
O3C Mn01 N4B 94.82(12) . . ?
O3C Mn01 N4B 94.87(11) 2_755 . ?
N4B Mn01 O1B 72.32(10) 2_755 2_755 ?
N4B Mn01 O1B 95.19(10) . 2_755 ?
N4B Mn01 O1B 72.32(10) . . ?
N4B Mn01 O1B 95.19(10) 2_755 . ?
N4B Mn01 N4B 164.61(17) 2_755 . ?
O1A Mn02 O1B 78.76(9) . . ?
O2C Mn02 O1B 95.01(10) . . ?
O2C Mn02 O1A 155.95(12) . . ?
O2C Mn02 N14B 102.77(12) . . ?
O2C Mn02 N4A 99.41(12) . . ?
N14B Mn02 O1B 86.21(10) . . ?
N14B Mn02 O1A 99.99(11) . . ?
N14B Mn02 N4A 119.04(12) . . ?
N4A Mn02 O1B 146.75(11) . . ?
N4A Mn02 O1A 75.90(11) . . ?
O1B Mn03 O1B 72.96(12) . 2_755 ?
O1A Mn03 O1B 92.03(10) 2_755 . ?
O1A Mn03 O1B 75.25(9) . . ?
O1A Mn03 O1B 75.25(9) 2_755 2_755 ?
O1A Mn03 O1B 92.03(10) . 2_755 ?
O1A Mn03 O1A 164.33(16) 2_755 . ?
O1A Mn03 N14A 109.05(12) . 2_755 ?
O1A Mn03 N14A 81.82(11) 2_755 2_755 ?
O1A Mn03 N14A 81.82(11) . . ?
O1A Mn03 N14A 109.05(12) 2_755 . ?
N14A Mn03 O1B 155.62(10) 2_755 2_755 ?
N14A Mn03 O1B 100.07(11) . 2_755 ?
N14A Mn03 O1B 155.62(10) . . ?
N14A Mn03 O1B 100.07(11) 2_755 . ?
N14A Mn03 N14A 95.08(19) 2_755 . ?
O3C P1C C4C 109.2(2) . . ?
O3C P1C C10C 108.8(2) . . ?
O2C P1C O3C 117.02(17) . . ?
O2C P1C C4C 106.54(18) . . ?
O2C P1C C10C 107.9(2) . . ?
C10C P1C C4C 106.9(2) . . ?
O2D P1D O3D 117.01(19) . . ?
O2D P1D C4D 108.11(18) . . ?
O2D P1D C10D 107.8(2) . . ?
O3D P1D C4D 108.0(2) . . ?
O3D P1D C10D 109.7(2) . . ?
C10D P1D C4D 105.6(2) . . ?
Mn01 O1B Mn03 106.34(10) . . ?
Mn02 O1B Mn01 104.70(9) . . ?
Mn02 O1B Mn03 97.05(9) . . ?
C11B O1B Mn01 114.2(2) . . ?
C11B O1B Mn02 124.3(2) . . ?
C11B O1B Mn03 107.9(2) . . ?
P1C O3C Mn01 128.25(18) . . ?
C3B N4B Mn01 115.2(2) . . ?
C3B N4B C5B 104.8(3) . . ?
C5B N4B Mn01 139.0(3) . . ?
Mn03 O1A Mn02 106.83(11) . . ?
C2A O1A Mn02 117.6(3) . . ?
C2A O1A Mn03 135.2(3) . . ?
P1C O2C Mn02 133.67(18) . . ?
C15B N14B Mn02 129.7(2) . . ?
C13B N14B Mn02 124.0(2) . . ?
C13B N14B C15B 105.6(3) . . ?
C13B N21B C20B 108.1(3) . . ?
C5A N4A Mn02 136.7(3) . . ?
C3A N4A Mn02 116.8(3) . . ?
C3A N4A C5A 106.5(3) . . ?
C15A N14A Mn03 130.3(3) . . ?
C13A N14A Mn03 125.1(3) . . ?
C13A N14A C15A 104.5(4) . . ?
C3B N11B C10B 107.3(3) . . ?
N4A C5A C10A 108.7(3) . . ?
C6A C5A N4A 129.9(3) . . ?
C6A C5A C10A 121.3(4) . . ?
C3A N11A C10A 108.1(3) . . ?
N14B C15B C20B 109.7(3) . . ?
N14B C15B C16B 130.0(3) . . ?
C16B C15B C20B 120.4(3) . . ?
O1B C11B C12B 126.2(3) . . ?
O1B C11B C3B 113.1(3) . . ?
C12B C11B C3B 120.7(3) . . ?
C11B C12B C13B 125.8(3) . . ?
C13A N21A C20A 107.8(4) . . ?
N21B C20B C15B 105.4(3) . . ?
N21B C20B C19B 132.3(4) . . ?
C19B C20B C15B 122.3(4) . . ?
N14B C13B N21B 111.3(3) . . ?
N14B C13B C12B 127.5(3) . . ?
N21B C13B C12B 121.1(3) . . ?
C5A C6A C7A 116.8(4) . . ?
C14C C13C C12C 119.1(8) . . ?
N11A C10A C5A 104.9(3) . . ?
C9A C10A C5A 122.0(5) . . ?
C9A C10A N11A 133.1(4) . . ?
N11B C10B C5B 106.1(3) . . ?
N11B C10B C9B 131.8(5) . . ?
C9B C10B C5B 122.1(5) . . ?
C9C C4C P1C 119.3(4) . . ?
C5C C4C P1C 121.8(4) . . ?
C5C C4C C9C 118.9(5) . . ?
N4B C3B N11B 112.8(3) . . ?
N4B C3B C11B 121.1(3) . . ?
N11B C3B C11B 125.9(3) . . ?
C19B C18B C17B 121.6(4) . . ?
N4B C5B C10B 109.0(4) . . ?
C6B C5B N4B 130.7(4) . . ?
C6B C5B C10B 120.3(4) . . ?
C9D C4D P1D 116.7(4) . . ?
C5D C4D P1D 124.8(4) . . ?
C5D C4D C9D 118.5(5) . . ?
C17B C16B C15B 117.5(4) . . ?
C18B C19B C20B 116.9(4) . . ?
C15D C10D P1D 121.3(4) . . ?
C15D C10D C11D 119.4(5) . . ?
C11D C10D P1D 119.2(4) . . ?
N4A C3A N11A 111.7(4) . . ?
N4A C3A C2A 115.6(4) . . ?
N11A C3A C2A 132.7(4) . . ?
C6A C7A C8A 120.5(5) . . ?
C16A C15A N14A 129.7(4) . . ?
C20A C15A N14A 110.0(4) . . ?
C20A C15A C16A 120.3(5) . . ?
C8D C9D C4D 120.2(5) . . ?
N14A C13A N21A 111.4(4) . . ?
N14A C13A C12A 131.1(5) . . ?
N21A C13A C12A 117.5(4) . . ?
C4C C9C C8C 120.4(5) . . ?
C16B C17B C18B 121.3(4) . . ?
C7B C6B C5B 117.0(5) . . ?
C9A C8A C7A 122.9(4) . . ?
O1A C2A C3A 113.9(4) . . ?
O1A C2A C12A 126.1(5) . . ?
C12A C2A C3A 120.0(4) . . ?
C17A C16A C15A 118.9(6) . . ?
C10D C15D C14D 118.7(6) . . ?
N21A C20A C15A 106.2(4) . . ?
N21A C20A C19A 132.8(5) . . ?
C15A C20A C19A 120.9(5) . . ?
C4D C5D C6D 120.7(5) . . ?
C6B C7B C8B 122.3(5) . . ?
C14C C15C C10C 120.7(8) . . ?
C15C C10C P1C 120.4(5) . . ?
C15C C10C C11C 118.4(6) . . ?
C11C C10C P1C 121.2(5) . . ?
C8A C9A C10A 116.5(5) . . ?
C2A C12A C13A 119.8(4) . . ?
C10C C11C C12C 118.0(8) . . ?
C7C C8C C9C 120.4(5) . . ?
C18A C19A C20A 116.2(6) . . ?
C11D C12D C13D 119.2(6) . . ?
C8B C9B C10B 116.8(5) . . ?
C6D C7D C8D 119.2(5) . . ?
C5C C6C C7C 119.9(6) . . ?
C12D C11D C10D 121.1(5) . . ?
C4C C5C C6C 120.6(6) . . ?
C8C C7C C6C 119.7(5) . . ?
C13C C12C C11C 121.9(9) . . ?
C9D C8D C7D 121.0(5) . . ?
C7D C6D C5D 120.5(6) . . ?
C13C C14C C15C 121.8(10) . . ?
C9B C8B C7B 121.3(5) . . ?
C13D C14D C15D 120.9(6) . . ?
C14D C13D C12D 120.6(6) . . ?
C16A C17A C18A 121.4(6) . . ?
C17A C18A C19A 122.3(6) . . ?
C1 O1 C4 60.0(9) . . ?
O1 C1 C5 134.4(15) . . ?
C2 C4 O1 146.5(19) . . ?

_smtbx_masks_special_details     ?
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 -0.920 927.4 152.3 ?
2 0.000 0.500 0.000 24.4 7.9 ?
3 0.000 0.500 0.500 24.4 7.9 ?
4 0.500 0.500 -0.532 927.4 152.3 ?
5 0.500 0.000 0.000 24.4 7.9 ?
6 0.500 0.000 0.500 24.4 7.9 ?
_database_code_depnum_ccdc_archive 'CCDC 1003580'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7
_audit_creation_date             2014-06-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.06.26 svn.r2951 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C96 H88 Mn4 N16 O8 P2, 2(Cl O4), 0.7(H2 O)'
_chemical_formula_sum            'C96 H89.40 Cl2 Mn4 N16 O16.70 P2'
_chemical_formula_weight         2087.03
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.444(2)
_cell_length_b                   23.205(3)
_cell_length_c                   14.665(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.418(2)
_cell_angle_gamma                90
_cell_volume                     4818.0(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.611
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 numerical followed by a multi scan (ABSPACK)
crysalis
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2150
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27762
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         76.279
_diffrn_reflns_theta_min         3.074
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   ?
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                12201
_reflns_number_total             15014
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.

Two 2 ClO₄⁻ ions compensates the charge of the complexe. One is disordered 
and was modelled using two component
with geometrical restraints and restraints on anisotropic dispacement parameters. 

DFIX 1.44 Cl1L O4L Cl1L O3L Cl1L O5L Cl1L O2L
DFIX 1.44 0.005 Cl1K O5K Cl1K O2K Cl1K O4K Cl1K O3K
DFIX 2.35 0.04 O4L O5L O5L O2L O2L O3L O3L O4L O3L O5L O4L O2L
DFIX 2.35 0.01 O2K O5K O4K O5K O3K O4K O3K O2K O2K O4K O3K O5K
SIMU 0.02 0.04 1 O2K O5K Cl1K O3K O4K Cl1L O4L O5L O2L O3L

RIGU Cl1L O3L O2L O5L O4L
RIGU Cl1K O2K O5K O3K O4K


A small void with some electronic density was also found in the model. No
other molecules than disordered water could fit the electronic density so
that four disordered water molecules were added to the model. Their
occupancies were refined fisrt with Uiso fixed to 0.05 and then fixed.
REstraints were used for anisotropic displacement parameters.

SIMU 0.04 0.08 1 O2W O1W O3W O4W
ISOR O4W O2W O3W
;
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         15014
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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
 Cl1L-O4L = Cl1L-O3L = Cl1L-O5L = Cl1L-O2L
 1.44 with sigma of 0.02
 Cl1K-O5K = Cl1K-O2K = Cl1K-O4K = Cl1K-O3K
 1.44 with sigma of 0.005
 O4L-O5L = O5L-O2L = O2L-O3L = O3L-O4L = O3L-O5L = O4L-O2L
 2.35 with sigma of 0.04
 O2K-O5K = O4K-O5K = O3K-O4K = O3K-O2K = O2K-O4K = O3K-O5K
 2.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O2K \\sim O5K \\sim Cl1K \\sim O3K \\sim O4K \\sim Cl1L \\sim O4L \\sim O5L
\\sim O2L \\sim O3L: within 1A with sigma of 0.02 and sigma for terminal atoms
of 0.04
O2W \\sim O1W \\sim O3W \\sim O4W: within 1A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(O4W) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 Cl1L, O3L, O2L, O5L, O4L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1K, O2K, O5K, O3K, O4K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl1L(0.65) O4L(0.65) O5L(0.65) Cl1K(0.35) O2K(0.35) O3K(0.35)
 O4K(0.35) O5K(0.35) O2L(0.65) O2W(0.2) O3W(0.2) O3L(0.65) O4W(0.15) O1W(0.15)
6.a Ternary CH refined with riding coordinates:
 C2A(H2A), C2C(H2C), C2B(H2B), C2D(H2D)
6.b Secondary CH2 refined with riding coordinates:
 C12C(H12A,H12B), C12A(H12C,H12D), C12D(H12G,H12H), C12B(H12I,H12J)
6.c Aromatic/amide H refined with riding coordinates:
 C7E(H7E), C13E(H13E), C13F(H13F), C12F(H12F), C15F(H15F), C14F(H14F),
 C6A(H6A), C7B(H7B), C11F(H11F), C11E(H11E), C12E(H12E), C14E(H14E), C16D(H16D),
  C18B(H18B), C19B(H19B), C6B(H6B), C17D(H17D), C16B(H16B), C6C(H6C),
 C16A(H16A), C8B(H8B), C19D(H19D), C6F(H6F), C16C(H16C), C6E(H6E), C17B(H17B),
 C18A(H18A), C15E(H15E), C19A(H19A), C7A(H7A), C8E(H8E), C9D(H9D), C9F(H9F),
 C6D(H6D), C7F(H7F), C7C(H7C), C8C(H8C), C19C(H19C), C5E(H5E), C5F(H5F),
 C9E(H9E), C9C(H9C), C9A(H9A), C8A(H8A), C9B(H9B), C8F(H8F), C18D(H18D),
 C8D(H8D), C17C(H17C), C18C(H18C), C17A(H17A), C7D(H7D)
6.d Idealised Me refined as rotating group:
 C22D(H22A,H22B,H22C), C22B(H22D,H22E,H22F), C22A(H22G,H22H,H22I), C23D(H23A,
 H23B,H23C), C22C(H22J,H22K,H22L), C23B(H23D,H23E,H23F), C23C(H23G,H23H,H23I),
 C23A(H23J,H23K,H23L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Mn2 Mn 0.36963(5) 0.39014(3) 0.03414(5) 0.03035(18) Uani 1 1 d . . . . .
Mn1 Mn 0.21984(6) 0.29615(3) -0.12312(6) 0.0317(2) Uani 1 1 d . . . . .
Mn3 Mn 0.27788(5) 0.28958(3) 0.12463(6) 0.0304(2) Uani 1 1 d . . . . .
Mn4 Mn 0.12584(5) 0.39007(4) -0.01867(6) 0.03221(19) Uani 1 1 d . . . . .
P1E P 0.47743(9) 0.33720(6) 0.22943(10) 0.0345(3) Uani 1 1 d . . . . .
Cl1H Cl 0.25807(11) 0.63221(7) 0.01079(12) 0.0539(4) Uani 1 1 d . . . . .
P1F P 0.01889(9) 0.34490(6) -0.22067(10) 0.0358(3) Uani 1 1 d . . . . .
O3E O 0.4854(2) 0.35667(16) 0.1316(3) 0.0366(8) Uani 1 1 d . . . . .
Cl1L Cl 0.2129(3) 0.56156(17) 0.4873(2) 0.0511(7) Uani 0.65 1 d D . P A 2
O2E O 0.3820(2) 0.31881(17) 0.2416(3) 0.0376(9) Uani 1 1 d . . . . .
O1B O 0.1565(2) 0.29242(16) -0.0008(2) 0.0320(8) Uani 1 1 d . . . . .
N11C N 0.4930(4) 0.2641(3) -0.1622(4) 0.0590(16) Uani 1 1 d . . . . .
N21B N 0.0499(4) 0.1419(2) -0.1624(4) 0.0477(12) Uani 1 1 d . . . . .
N4B N 0.1530(3) 0.2716(2) 0.1837(3) 0.0358(10) Uani 1 1 d . . . . .
O1A O 0.2445(2) 0.39173(16) -0.0868(2) 0.0321(7) Uani 1 1 d . . . . .
O1C O 0.3410(2) 0.29400(15) 0.0016(2) 0.0304(7) Uani 1 1 d . . . . .
C20B C 0.0756(5) 0.1390(3) -0.2506(5) 0.0495(15) Uani 1 1 d . . . . .
O1D O 0.2508(2) 0.38595(15) 0.1024(2) 0.0300(7) Uani 1 1 d . . . . .
C12C C 0.3957(4) 0.1949(3) -0.0087(4) 0.0461(14) Uani 1 1 d . . . . .
H12A H 0.3344 0.1841 -0.0483 0.055 Uiso 1 1 calc R . . . .
H12B H 0.4457 0.1731 -0.0313 0.055 Uiso 1 1 calc R . . . .
C10F C -0.0612(4) 0.2874(2) -0.2591(4) 0.0371(12) Uani 1 1 d . . . . .
N4D N 0.0691(3) 0.3975(2) 0.1094(3) 0.0389(11) Uani 1 1 d . . . . .
N14C N 0.3430(3) 0.1999(2) 0.1451(4) 0.0429(11) Uani 1 1 d . . . . .
C7E C 0.6916(6) 0.1946(3) 0.3209(6) 0.077(2) Uani 1 1 d . . . . .
H7E H 0.7374 0.1653 0.3400 0.093 Uiso 1 1 calc R . . . .
N14D N 0.3990(3) 0.47523(19) 0.1091(3) 0.0392(11) Uani 1 1 d . . . . .
N4C N 0.3436(3) 0.2880(2) -0.1856(3) 0.0405(11) Uani 1 1 d . . . . .
C15C C 0.3668(4) 0.1708(3) 0.2312(5) 0.0479(15) Uani 1 1 d . . . . .
N4A N 0.4261(3) 0.4077(2) -0.0929(3) 0.0376(11) Uani 1 1 d . . . . .
C13E C 0.5850(6) 0.4810(4) 0.4397(6) 0.071(2) Uani 1 1 d . . . . .
H13E H 0.6095 0.5097 0.4840 0.085 Uiso 1 1 calc R . . . .
C13F C -0.1913(5) 0.2023(3) -0.3289(6) 0.071(2) Uani 1 1 d . . . . .
H13F H -0.2375 0.1742 -0.3530 0.085 Uiso 1 1 calc R . . . .
C5C C 0.3729(4) 0.2948(3) -0.2706(4) 0.0497(15) Uani 1 1 d . . . . .
O2F O 0.0106(2) 0.36090(17) -0.1216(3) 0.0381(9) Uani 1 1 d . . . . .
C12F C -0.1222(5) 0.2167(3) -0.3777(6) 0.067(2) Uani 1 1 d . . . . .
H12F H -0.1183 0.1974 -0.4340 0.081 Uiso 1 1 calc R . . . .
C15F C -0.1291(4) 0.2718(3) -0.2094(4) 0.0483(15) Uani 1 1 d . . . . .
H15F H -0.1317 0.2901 -0.1520 0.058 Uiso 1 1 calc R . . . .
C13B C 0.1063(4) 0.1805(2) -0.1088(4) 0.0420(13) Uani 1 1 d . . . . .
O3F O 0.1149(2) 0.32835(17) -0.2352(3) 0.0404(9) Uani 1 1 d . . . . .
C14F C -0.1937(5) 0.2288(3) -0.2447(6) 0.0610(19) Uani 1 1 d . . . . .
H14F H -0.2401 0.2175 -0.2105 0.073 Uiso 1 1 calc R . . . .
C13C C 0.3955(4) 0.1770(2) 0.0898(4) 0.0433(14) Uani 1 1 d . . . . .
N11D N 0.0961(4) 0.4121(2) 0.2649(3) 0.0476(13) Uani 1 1 d . . . . .
C3B C 0.0813(4) 0.2572(2) 0.1187(4) 0.0364(12) Uani 1 1 d . . . . .
N14B N 0.1656(3) 0.2047(2) -0.1557(3) 0.0402(11) Uani 1 1 d . . . . .
C2A C 0.2606(4) 0.4288(2) -0.1584(4) 0.0351(12) Uani 1 1 d . . . . .
H2A H 0.2207 0.4165 -0.2190 0.042 Uiso 1 1 calc R . . . .
N11A N 0.3974(3) 0.4394(2) -0.2413(3) 0.0507(13) Uani 1 1 d . . . . .
C6A C 0.5989(4) 0.3919(4) -0.0804(5) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.6116 0.3775 -0.0185 0.079 Uiso 1 1 calc R . . . .
C7B C 0.1190(5) 0.2702(4) 0.4321(5) 0.071(2) Uani 1 1 d . . . . .
H7B H 0.1488 0.2776 0.4948 0.085 Uiso 1 1 calc R . . . .
O2H O 0.2450(3) 0.6898(3) 0.0314(5) 0.115(3) Uani 1 1 d . . . . .
C15D C 0.4842(4) 0.5039(3) 0.1303(5) 0.0472(15) Uani 1 1 d . . . . .
C11F C -0.0593(5) 0.2593(3) -0.3432(5) 0.0545(17) Uani 1 1 d . . . . .
H11F H -0.0127 0.2701 -0.3775 0.065 Uiso 1 1 calc R . . . .
C2C C 0.4122(4) 0.2600(2) -0.0211(4) 0.0356(12) Uani 1 1 d . . . . .
H2C H 0.4740 0.2713 0.0189 0.043 Uiso 1 1 calc R . . . .
C10B C 0.0310(4) 0.2490(3) 0.2508(4) 0.0518(17) Uani 1 1 d . . . . .
C11E C 0.6028(5) 0.4194(3) 0.3133(5) 0.0562(17) Uani 1 1 d . . . . .
H11E H 0.6390 0.4075 0.2692 0.067 Uiso 1 1 calc R . . . .
N21A N 0.0891(3) 0.5441(2) -0.1936(4) 0.0461(12) Uani 1 1 d . . . . .
C4F C -0.0239(4) 0.4031(3) -0.3002(4) 0.0426(13) Uani 1 1 d . . . . .
C13A C 0.1403(4) 0.5040(2) -0.1367(4) 0.0413(13) Uani 1 1 d . . . . .
C12E C 0.6381(6) 0.4624(4) 0.3777(6) 0.080(3) Uani 1 1 d . . . . .
H12E H 0.6986 0.4786 0.3785 0.096 Uiso 1 1 calc R . . . .
C14E C 0.4990(6) 0.4592(3) 0.4386(5) 0.066(2) Uani 1 1 d . . . . .
H14E H 0.4614 0.4734 0.4800 0.080 Uiso 1 1 calc R . . . .
C20A C 0.0038(4) 0.5471(3) -0.1671(5) 0.0502(16) Uani 1 1 d . . . . .
C2B C 0.0856(4) 0.2556(2) 0.0151(4) 0.0351(12) Uani 1 1 d . . . . .
H2B H 0.0236 0.2684 -0.0227 0.042 Uiso 1 1 calc R . . . .
C5A C 0.5096(4) 0.4087(3) -0.1257(4) 0.0472(16) Uani 1 1 d . . . . .
O3H O 0.2520(5) 0.6285(3) -0.0856(5) 0.113(2) Uani 1 1 d . . . . .
C16D C 0.5645(4) 0.4955(3) 0.0928(5) 0.0625(19) Uani 1 1 d . . . . .
H16D H 0.5675 0.4670 0.0470 0.075 Uiso 1 1 calc R . . . .
C12A C 0.2393(4) 0.4926(2) -0.1392(4) 0.0437(14) Uani 1 1 d . . . . .
H12C H 0.2787 0.5041 -0.0788 0.052 Uiso 1 1 calc R . . . .
H12D H 0.2579 0.5169 -0.1880 0.052 Uiso 1 1 calc R . . . .
N14A N 0.0938(3) 0.4798(2) -0.0770(4) 0.0421(11) Uani 1 1 d . . . . .
C18B C 0.0819(6) 0.1168(3) -0.4078(5) 0.072(2) Uani 1 1 d . . . . .
H18B H 0.0591 0.0964 -0.4640 0.086 Uiso 1 1 calc R . . . .
N21D N 0.3950(3) 0.5417(2) 0.2203(3) 0.0434(11) Uani 1 1 d . . . . .
C20D C 0.4817(4) 0.5458(3) 0.1977(5) 0.0500(15) Uani 1 1 d . . . . .
N21C N 0.4537(4) 0.1357(2) 0.1360(4) 0.0532(14) Uani 1 1 d . . . . .
C19B C 0.0408(6) 0.1074(3) -0.3310(5) 0.065(2) Uani 1 1 d . . . . .
H19B H -0.0092 0.0805 -0.3331 0.078 Uiso 1 1 calc R . . . .
C5B C 0.1234(4) 0.2671(3) 0.2692(4) 0.0420(13) Uani 1 1 d . . . . .
C10A C 0.4919(4) 0.4287(3) -0.2186(5) 0.0581(19) Uani 1 1 d . . . . .
O4L O 0.1891(8) 0.5081(4) 0.5284(6) 0.061(2) Uani 0.65 1 d D . P A 2
C3C C 0.4166(4) 0.2703(3) -0.1237(4) 0.0402(13) Uani 1 1 d . . . . .
C6B C 0.1692(5) 0.2786(3) 0.3615(4) 0.0551(17) Uani 1 1 d . . . . .
H6B H 0.2328 0.2917 0.3751 0.066 Uiso 1 1 calc R . . . .
C17D C 0.6394(5) 0.5315(4) 0.1268(6) 0.077(2) Uani 1 1 d . . . . .
H17D H 0.6961 0.5269 0.1039 0.093 Uiso 1 1 calc R . . . .
C20C C 0.4358(5) 0.1310(3) 0.2259(5) 0.0573(18) Uani 1 1 d . . . . .
C16B C 0.1898(5) 0.1874(3) -0.3222(4) 0.0517(16) Uani 1 1 d . . . . .
H16B H 0.2400 0.2142 -0.3196 0.062 Uiso 1 1 calc R . . . .
C6C C 0.3253(5) 0.3132(3) -0.3583(5) 0.063(2) Uani 1 1 d . . . . .
H6C H 0.2604 0.3234 -0.3684 0.075 Uiso 1 1 calc R . . . .
C16A C -0.0709(4) 0.4981(3) -0.0540(6) 0.0618(19) Uani 1 1 d . . . . .
H16A H -0.0703 0.4708 -0.0055 0.074 Uiso 1 1 calc R . . . .
O4H O 0.3494(4) 0.6138(3) 0.0529(5) 0.113(2) Uani 1 1 d . . . . .
C13D C 0.3471(4) 0.4988(2) 0.1652(4) 0.0369(12) Uani 1 1 d . . . . .
C8B C 0.0274(6) 0.2515(4) 0.4127(5) 0.085(3) Uani 1 1 d . . . . .
H8B H -0.0051 0.2464 0.4625 0.102 Uiso 1 1 calc R . . . .
C19D C 0.5563(5) 0.5827(3) 0.2307(5) 0.067(2) Uani 1 1 d . . . . .
H19D H 0.5529 0.6116 0.2757 0.080 Uiso 1 1 calc R . . . .
C6F C -0.1483(6) 0.4703(4) -0.3589(6) 0.076(2) Uani 1 1 d . . . . .
H6F H -0.2071 0.4872 -0.3542 0.091 Uiso 1 1 calc R . . . .
O5L O 0.1794(7) 0.5587(4) 0.3856(5) 0.053(2) Uani 0.65 1 d D . P A 2
C15B C 0.1474(4) 0.1787(2) -0.2451(4) 0.0428(14) Uani 1 1 d . . . . .
C16C C 0.3342(5) 0.1772(3) 0.3149(5) 0.064(2) Uani 1 1 d . . . . .
H16C H 0.2854 0.2040 0.3191 0.077 Uiso 1 1 calc R . . . .
C22D C 0.3605(5) 0.5813(3) 0.2831(5) 0.065(2) Uani 1 1 d . . . . .
H22A H 0.3443 0.5597 0.3352 0.098 Uiso 1 1 calc GR . . . .
H22B H 0.3042 0.6013 0.2494 0.098 Uiso 1 1 calc GR . . . .
H22C H 0.4097 0.6096 0.3070 0.098 Uiso 1 1 calc GR . . . .
C6E C 0.6286(6) 0.2078(4) 0.3773(6) 0.075(2) Uani 1 1 d . . . . .
H6E H 0.6300 0.1883 0.4344 0.090 Uiso 1 1 calc R . . . .
N11B N 0.0058(3) 0.2431(2) 0.1544(3) 0.0495(13) Uani 1 1 d . . . . .
C22B C -0.0265(5) 0.1067(3) -0.1376(5) 0.070(2) Uani 1 1 d . . . . .
H22D H -0.0321 0.0705 -0.1725 0.105 Uiso 1 1 calc GR . . . .
H22E H -0.0862 0.1279 -0.1530 0.105 Uiso 1 1 calc GR . . . .
H22F H -0.0120 0.0984 -0.0707 0.105 Uiso 1 1 calc GR . . . .
C22A C 0.1164(5) 0.5776(3) -0.2679(5) 0.0585(17) Uani 1 1 d . . . . .
H22G H 0.1350 0.5515 -0.3136 0.088 Uiso 1 1 calc GR . . . .
H22H H 0.1697 0.6027 -0.2418 0.088 Uiso 1 1 calc GR . . . .
H22I H 0.0628 0.6012 -0.2983 0.088 Uiso 1 1 calc GR . . . .
C5D C -0.0140(4) 0.3906(3) 0.1418(4) 0.0498(15) Uani 1 1 d . . . . .
C17B C 0.1560(6) 0.1556(3) -0.4031(5) 0.070(2) Uani 1 1 d . . . . .
H17B H 0.1843 0.1606 -0.4558 0.084 Uiso 1 1 calc R . . . .
C3D C 0.1324(4) 0.4093(2) 0.1853(4) 0.0400(13) Uani 1 1 d . . . . .
C10C C 0.4671(5) 0.2797(4) -0.2562(5) 0.062(2) Uani 1 1 d . . . . .
C18A C -0.1509(5) 0.5720(3) -0.1600(6) 0.075(2) Uani 1 1 d . . . . .
H18A H -0.2069 0.5937 -0.1804 0.090 Uiso 1 1 calc R . . . .
C15E C 0.4650(4) 0.4148(3) 0.3754(4) 0.0487(15) Uani 1 1 d . . . . .
H15E H 0.4048 0.3985 0.3758 0.058 Uiso 1 1 calc R . . . .
C19A C -0.0746(5) 0.5813(3) -0.2012(6) 0.065(2) Uani 1 1 d . . . . .
H19A H -0.0754 0.6089 -0.2492 0.078 Uiso 1 1 calc R . . . .
C7A C 0.6677(5) 0.3978(5) -0.1325(6) 0.095(3) Uani 1 1 d . . . . .
H7A H 0.7309 0.3886 -0.1041 0.114 Uiso 1 1 calc R . . . .
C12D C 0.2496(4) 0.4834(2) 0.1671(4) 0.0380(12) Uani 1 1 d . . . . .
H12G H 0.2087 0.4965 0.1085 0.046 Uiso 1 1 calc R . . . .
H12H H 0.2299 0.5042 0.2190 0.046 Uiso 1 1 calc R . . . .
C15A C 0.0070(4) 0.5067(3) -0.0945(5) 0.0479(15) Uani 1 1 d . . . . .
C8E C 0.6899(5) 0.2225(3) 0.2376(6) 0.064(2) Uani 1 1 d . . . . .
H8E H 0.7341 0.2123 0.2003 0.077 Uiso 1 1 calc R . . . .
C23D C 0.1448(5) 0.4253(4) 0.3604(4) 0.068(2) Uani 1 1 d . . . . .
H23A H 0.2132 0.4257 0.3635 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.1291 0.3959 0.4028 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.1244 0.4632 0.3785 0.102 Uiso 1 1 calc GR . . . .
C22C C 0.5224(6) 0.1008(3) 0.1013(6) 0.080(3) Uani 1 1 d . . . . .
H22J H 0.5246 0.0623 0.1289 0.120 Uiso 1 1 calc GR . . . .
H22K H 0.5848 0.1188 0.1180 0.120 Uiso 1 1 calc GR . . . .
H22L H 0.5042 0.0978 0.0334 0.120 Uiso 1 1 calc GR . . . .
C4E C 0.5595(4) 0.2799(2) 0.2630(4) 0.0377(12) Uani 1 1 d . . . . .
C9D C -0.0668(5) 0.3939(4) 0.2922(6) 0.082(3) Uani 1 1 d . . . . .
H9D H -0.0550 0.3998 0.3576 0.098 Uiso 1 1 calc R . . . .
C3A C 0.3624(4) 0.4255(3) -0.1643(4) 0.0392(13) Uani 1 1 d . . . . .
C9F C 0.0218(5) 0.4219(3) -0.3695(5) 0.0523(16) Uani 1 1 d . . . . .
H9F H 0.0809 0.4054 -0.3742 0.063 Uiso 1 1 calc R . . . .
C6D C -0.1018(4) 0.3747(3) 0.0915(6) 0.069(2) Uani 1 1 d . . . . .
H6D H -0.1139 0.3674 0.0264 0.082 Uiso 1 1 calc R . . . .
C7F C -0.1029(6) 0.4876(3) -0.4288(6) 0.073(2) Uani 1 1 d . . . . .
H7F H -0.1313 0.5153 -0.4734 0.087 Uiso 1 1 calc R . . . .
C12B C 0.1035(4) 0.1919(3) -0.0075(4) 0.0447(14) Uani 1 1 d . . . . .
H12I H 0.1643 0.1796 0.0313 0.054 Uiso 1 1 calc R . . . .
H12J H 0.0531 0.1679 0.0101 0.054 Uiso 1 1 calc R . . . .
C10E C 0.5168(4) 0.3941(2) 0.3128(4) 0.0387(12) Uani 1 1 d . . . . .
C7C C 0.3746(6) 0.3163(5) -0.4301(5) 0.092(3) Uani 1 1 d . . . . .
H7C H 0.3435 0.3292 -0.4898 0.110 Uiso 1 1 calc R . . . .
C8C C 0.4687(7) 0.3009(5) -0.4154(5) 0.104(4) Uani 1 1 d . . . . .
H8C H 0.5012 0.3035 -0.4656 0.125 Uiso 1 1 calc R . . . .
C19C C 0.4773(6) 0.0979(3) 0.3039(6) 0.084(3) Uani 1 1 d . . . . .
H19C H 0.5258 0.0709 0.3002 0.101 Uiso 1 1 calc R . . . .
C2D C 0.2334(4) 0.4181(2) 0.1787(4) 0.0337(11) Uani 1 1 d . . . . .
H2D H 0.2754 0.4041 0.2371 0.040 Uiso 1 1 calc R . . . .
C5E C 0.5634(5) 0.2509(3) 0.3470(5) 0.0537(16) Uani 1 1 d . . . . .
H5E H 0.5196 0.2610 0.3849 0.064 Uiso 1 1 calc R . . . .
C5F C -0.1083(5) 0.4279(3) -0.2948(5) 0.0567(17) Uani 1 1 d . . . . .
H5F H -0.1403 0.4164 -0.2471 0.068 Uiso 1 1 calc R . . . .
C9E C 0.6235(4) 0.2659(3) 0.2079(5) 0.0492(15) Uani 1 1 d . . . . .
H9E H 0.6224 0.2854 0.1507 0.059 Uiso 1 1 calc R . . . .
C9C C 0.5171(6) 0.2818(5) -0.3297(6) 0.104(4) Uani 1 1 d . . . . .
H9C H 0.5815 0.2705 -0.3208 0.125 Uiso 1 1 calc R . . . .
C9A C 0.5618(5) 0.4334(5) -0.2705(6) 0.093(3) Uani 1 1 d . . . . .
H9A H 0.5499 0.4472 -0.3327 0.112 Uiso 1 1 calc R . . . .
O5H O 0.1911(5) 0.5975(3) 0.0339(7) 0.163(4) Uani 1 1 d . . . . .
C8A C 0.6501(5) 0.4164(6) -0.2242(6) 0.118(5) Uani 1 1 d . . . . .
H8A H 0.7010 0.4175 -0.2564 0.142 Uiso 1 1 calc R . . . .
C10D C 0.0030(4) 0.3999(3) 0.2389(5) 0.0578(18) Uani 1 1 d . . . . .
C23B C -0.0847(4) 0.2239(4) 0.1038(5) 0.070(2) Uani 1 1 d . . . . .
H23D H -0.1349 0.2461 0.1237 0.105 Uiso 1 1 calc GR . . . .
H23E H -0.0927 0.1829 0.1162 0.105 Uiso 1 1 calc GR . . . .
H23F H -0.0880 0.2296 0.0370 0.105 Uiso 1 1 calc GR . . . .
C9B C -0.0193(5) 0.2398(4) 0.3231(5) 0.068(2) Uani 1 1 d . . . . .
H9B H -0.0826 0.2262 0.3105 0.081 Uiso 1 1 calc R . . . .
C8F C -0.0180(6) 0.4648(4) -0.4330(5) 0.069(2) Uani 1 1 d . . . . .
H8F H 0.0151 0.4778 -0.4790 0.083 Uiso 1 1 calc R . . . .
C18D C 0.6363(5) 0.5743(4) 0.1930(6) 0.077(2) Uani 1 1 d . . . . .
H18D H 0.6900 0.5982 0.2127 0.092 Uiso 1 1 calc R . . . .
C8D C -0.1535(5) 0.3789(5) 0.2419(7) 0.097(3) Uani 1 1 d . . . . .
H8D H -0.2045 0.3740 0.2734 0.116 Uiso 1 1 calc R . . . .
Cl1K Cl 0.2383(7) 0.5522(5) 0.4857(8) 0.110(5) Uani 0.35 1 d D . P B 1
O2K O 0.3062(9) 0.5098(6) 0.4707(10) 0.081(4) Uani 0.35 1 d D . P B 1
O3K O 0.1814(17) 0.5675(13) 0.3962(12) 0.146(10) Uani 0.35 1 d D . P B 1
O4K O 0.1778(16) 0.5285(9) 0.5427(17) 0.130(9) Uani 0.35 1 d D . P B 1
O5K O 0.2857(16) 0.6026(8) 0.527(2) 0.197(11) Uani 0.35 1 d D . P B 1
C23C C 0.5854(5) 0.2439(4) -0.1169(5) 0.078(3) Uani 1 1 d . . . . .
H23G H 0.6341 0.2660 -0.1396 0.117 Uiso 1 1 calc GR . . . .
H23H H 0.5917 0.2030 -0.1307 0.117 Uiso 1 1 calc GR . . . .
H23I H 0.5930 0.2492 -0.0495 0.117 Uiso 1 1 calc GR . . . .
C17C C 0.3739(7) 0.1441(4) 0.3914(6) 0.087(3) Uani 1 1 d . . . . .
H17C H 0.3512 0.1481 0.4476 0.105 Uiso 1 1 calc R . . . .
C18C C 0.4448(7) 0.1059(4) 0.3879(7) 0.101(3) Uani 1 1 d . . . . .
H18C H 0.4724 0.0846 0.4418 0.121 Uiso 1 1 calc R . . . .
C23A C 0.3474(5) 0.4603(3) -0.3321(4) 0.0617(19) Uani 1 1 d . . . . .
H23J H 0.3771 0.4444 -0.3812 0.092 Uiso 1 1 calc GR . . . .
H23K H 0.3504 0.5025 -0.3335 0.092 Uiso 1 1 calc GR . . . .
H23L H 0.2812 0.4481 -0.3424 0.092 Uiso 1 1 calc GR . . . .
C17A C -0.1485(5) 0.5310(3) -0.0879(6) 0.072(2) Uani 1 1 d . . . . .
H17A H -0.2033 0.5262 -0.0619 0.087 Uiso 1 1 calc R . . . .
C7D C -0.1700(5) 0.3704(5) 0.1452(7) 0.094(3) Uani 1 1 d . . . . .
H7D H -0.2325 0.3610 0.1145 0.113 Uiso 1 1 calc R . . . .
O2L O 0.1652(7) 0.6068(4) 0.5277(6) 0.088(3) Uani 0.65 1 d D . P A 2
O2W O 0.713(4) 0.324(4) 0.562(5) 0.21(4) Uani 0.2 1 d . U P C 2
O3W O 0.782(3) 0.328(2) 0.462(4) 0.15(2) Uani 0.2 1 d . U P D 4
O3L O 0.3092(6) 0.5717(5) 0.5104(8) 0.093(3) Uani 0.65 1 d D . P A 2
O4W O 0.825(3) 0.367(2) 0.465(3) 0.104(16) Uani 0.15 1 d . U P E 3
O1W O 0.685(5) 0.353(4) 0.539(5) 0.19(5) Uani 0.15 1 d . . P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mn2 O3E 2.121(4) . ?
Mn2 O1A 2.268(4) . ?
Mn2 O1C 2.302(4) . ?
Mn2 O1D 2.153(3) . ?
Mn2 N14D 2.259(5) . ?
Mn2 N4A 2.215(4) . ?
Mn1 O1B 2.171(3) . ?
Mn1 O1A 2.292(4) . ?
Mn1 O1C 2.268(4) . ?
Mn1 N4C 2.172(4) . ?
Mn1 O3F 2.138(4) . ?
Mn1 N14B 2.279(5) . ?
Mn3 O2E 2.155(4) . ?
Mn3 O1B 2.277(4) . ?
Mn3 N4B 2.191(4) . ?
Mn3 O1C 2.179(3) . ?
Mn3 O1D 2.282(4) . ?
Mn3 N14C 2.279(5) . ?
Mn4 O1A 2.148(3) . ?
Mn4 O2F 2.125(4) . ?
P1E O3E 1.530(4) . ?
P1E O2E 1.487(3) . ?
P1E C4E 1.785(5) . ?
P1E C10E 1.813(6) . ?
Cl1H O2H 1.391(6) . ?
Cl1H O3H 1.401(6) . ?
Cl1H O4H 1.408(6) . ?
Cl1H O5H 1.352(6) . ?
P1F C10F 1.783(6) . ?
P1F O2F 1.527(4) . ?
P1F O3F 1.494(4) . ?
P1F C4F 1.811(6) . ?
Cl1L O4L 1.451(8) . ?
Cl1L O5L 1.475(7) . ?
Cl1L O2L 1.445(8) . ?
Cl1L O3L 1.385(9) . ?
O1B C2B 1.389(5) . ?
N11C C3C 1.344(6) . ?
N11C C10C 1.403(8) . ?
N11C C23C 1.445(8) . ?
N21B C20B 1.415(8) . ?
N21B C13B 1.353(7) . ?
N21B C22B 1.475(7) . ?
N4B C3B 1.304(7) . ?
N4B C5B 1.407(6) . ?
O1A C2A 1.413(5) . ?
O1C C2C 1.388(5) . ?
C20B C19B 1.396(9) . ?
C20B C15B 1.376(8) . ?
O1D C2D 1.408(5) . ?
C12C H12A 0.9900 . ?
C12C H12B 0.9900 . ?
C12C C13C 1.504(8) . ?
C12C C2C 1.546(8) . ?
C10F C15F 1.380(7) . ?
C10F C11F 1.400(8) . ?
N4D C5D 1.383(6) . ?
N4D C3D 1.322(7) . ?
N14C C15C 1.412(8) . ?
N14C C13C 1.326(7) . ?
C7E H7E 0.9500 . ?
C7E C6E 1.379(10) . ?
C7E C8E 1.379(11) . ?
N14D C15D 1.380(7) . ?
N14D C13D 1.333(6) . ?
N4C C5C 1.403(6) . ?
N4C C3C 1.313(7) . ?
C15C C20C 1.372(9) . ?
C15C C16C 1.407(9) . ?
N4A C5A 1.384(6) . ?
N4A C3A 1.316(7) . ?
C13E H13E 0.9500 . ?
C13E C12E 1.369(10) . ?
C13E C14E 1.338(11) . ?
C13F H13F 0.9500 . ?
C13F C12F 1.380(9) . ?
C13F C14F 1.385(10) . ?
C5C C6C 1.400(9) . ?
C5C C10C 1.381(9) . ?
C12F H12F 0.9500 . ?
C12F C11F 1.371(9) . ?
C15F H15F 0.9500 . ?
C15F C14F 1.393(9) . ?
C13B N14B 1.324(7) . ?
C13B C12B 1.518(7) . ?
C14F H14F 0.9500 . ?
C13C N21C 1.363(8) . ?
N11D C3D 1.373(6) . ?
N11D C23D 1.469(8) . ?
N11D C10D 1.354(8) . ?
C3B C2B 1.533(7) . ?
C3B N11B 1.340(6) . ?
N14B C15B 1.421(7) . ?
C2A H2A 1.0000 . ?
C2A C12A 1.548(7) . ?
C2A C3A 1.491(7) . ?
N11A C10A 1.363(7) . ?
N11A C3A 1.364(6) . ?
N11A C23A 1.467(8) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.385(8) . ?
C6A C7A 1.375(8) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.389(8) . ?
C7B C8B 1.368(10) . ?
C15D C16D 1.391(8) . ?
C15D C20D 1.391(9) . ?
C11F H11F 0.9500 . ?
C2C H2C 1.0000 . ?
C2C C3C 1.537(7) . ?
C10B C5B 1.374(8) . ?
C10B N11B 1.395(7) . ?
C10B C9B 1.416(7) . ?
C11E H11E 0.9500 . ?
C11E C12E 1.399(10) . ?
C11E C10E 1.372(8) . ?
N21A C13A 1.365(7) . ?
N21A C20A 1.365(7) . ?
N21A C22A 1.455(7) . ?
C4F C9F 1.387(7) . ?
C4F C5F 1.365(8) . ?
C13A C12A 1.463(7) . ?
C13A N14A 1.328(7) . ?
C12E H12E 0.9500 . ?
C14E H14E 0.9500 . ?
C14E C15E 1.408(10) . ?
C20A C19A 1.392(9) . ?
C20A C15A 1.413(9) . ?
C2B H2B 1.0000 . ?
C2B C12B 1.547(8) . ?
C5A C10A 1.413(8) . ?
C16D H16D 0.9500 . ?
C16D C17D 1.379(10) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
N14A C15A 1.378(7) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.391(10) . ?
C18B C17B 1.390(11) . ?
N21D C20D 1.360(7) . ?
N21D C13D 1.379(7) . ?
N21D C22D 1.459(7) . ?
C20D C19D 1.387(9) . ?
N21C C20C 1.397(8) . ?
N21C C22C 1.449(7) . ?
C19B H19B 0.9500 . ?
C5B C6B 1.409(8) . ?
C10A C9A 1.383(8) . ?
C6B H6B 0.9500 . ?
C17D H17D 0.9500 . ?
C17D C18D 1.396(11) . ?
C20C C19C 1.410(10) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.403(8) . ?
C16B C17B 1.401(9) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.385(8) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.387(8) . ?
C16A C17A 1.367(9) . ?
C13D C12D 1.459(7) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.379(10) . ?
C19D H19D 0.9500 . ?
C19D C18D 1.390(10) . ?
C6F H6F 0.9500 . ?
C6F C7F 1.382(10) . ?
C6F C5F 1.404(10) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.387(10) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C6E H6E 0.9500 . ?
C6E C5E 1.385(9) . ?
N11B C23B 1.441(7) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C22A H22G 0.9800 . ?
C22A H22H 0.9800 . ?
C22A H22I 0.9800 . ?
C5D C6D 1.386(9) . ?
C5D C10D 1.413(9) . ?
C17B H17B 0.9500 . ?
C3D C2D 1.495(7) . ?
C10C C9C 1.412(8) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.375(10) . ?
C18A C17A 1.418(11) . ?
C15E H15E 0.9500 . ?
C15E C10E 1.379(7) . ?
C19A H19A 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.387(11) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C12D C2D 1.547(7) . ?
C8E H8E 0.9500 . ?
C8E C9E 1.400(9) . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
C22C H22J 0.9800 . ?
C22C H22K 0.9800 . ?
C22C H22L 0.9800 . ?
C4E C5E 1.395(8) . ?
C4E C9E 1.382(7) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.400(8) . ?
C9D C8D 1.367(11) . ?
C9F H9F 0.9500 . ?
C9F C8F 1.407(10) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.381(9) . ?
C7F H7F 0.9500 . ?
C7F C8F 1.349(11) . ?
C12B H12I 0.9900 . ?
C12B H12J 0.9900 . ?
C7C H7C 0.9500 . ?
C7C C8C 1.380(12) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.384(12) . ?
C19C H19C 0.9500 . ?
C19C C18C 1.414(11) . ?
C2D H2D 1.0000 . ?
C5E H5E 0.9500 . ?
C5F H5F 0.9500 . ?
C9E H9E 0.9500 . ?
C9C H9C 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.379(11) . ?
C8A H8A 0.9500 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C9B H9B 0.9500 . ?
C8F H8F 0.9500 . ?
C18D H18D 0.9500 . ?
C8D H8D 0.9500 . ?
C8D C7D 1.405(12) . ?
Cl1K O2K 1.436(6) . ?
Cl1K O3K 1.448(6) . ?
Cl1K O4K 1.434(6) . ?
Cl1K O5K 1.429(6) . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C17C H17C 0.9500 . ?
C17C C18C 1.363(12) . ?
C18C H18C 0.9500 . ?
C23A H23J 0.9800 . ?
C23A H23K 0.9800 . ?
C23A H23L 0.9800 . ?
C17A H17A 0.9500 . ?
C7D H7D 0.9500 . ?

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
O3E Mn2 O1A 158.92(15) . . ?
O3E Mn2 O1C 82.55(14) . . ?
O3E Mn2 O1D 105.35(13) . . ?
O3E Mn2 N14D 86.84(16) . . ?
O3E Mn2 N4A 105.17(15) . . ?
O1A Mn2 O1C 76.76(13) . . ?
O1D Mn2 O1A 77.25(12) . . ?
O1D Mn2 O1C 85.74(12) . . ?
O1D Mn2 N14D 84.44(14) . . ?
O1D Mn2 N4A 149.29(15) . . ?
N14D Mn2 O1A 114.22(16) . . ?
N14D Mn2 O1C 163.10(15) . . ?
N4A Mn2 O1A 73.06(14) . . ?
N4A Mn2 O1C 94.88(15) . . ?
N4A Mn2 N14D 100.58(17) . . ?
O1B Mn1 O1A 85.30(12) . . ?
O1B Mn1 O1C 73.55(12) . . ?
O1B Mn1 N4C 149.49(16) . . ?
O1B Mn1 N14B 87.27(15) . . ?
O1C Mn1 O1A 76.95(12) . . ?
O1C Mn1 N14B 109.09(16) . . ?
N4C Mn1 O1A 94.57(15) . . ?
N4C Mn1 O1C 76.70(15) . . ?
N4C Mn1 N14B 96.18(17) . . ?
O3F Mn1 O1B 107.37(13) . . ?
O3F Mn1 O1A 83.94(14) . . ?
O3F Mn1 O1C 160.76(14) . . ?
O3F Mn1 N4C 102.95(16) . . ?
O3F Mn1 N14B 90.12(17) . . ?
N14B Mn1 O1A 168.65(14) . . ?
O2E Mn3 O1B 159.79(14) . . ?
O2E Mn3 N4B 104.20(15) . . ?
O2E Mn3 O1C 107.69(13) . . ?
O2E Mn3 O1D 82.99(14) . . ?
O2E Mn3 N14C 88.73(17) . . ?
O1B Mn3 O1D 76.92(13) . . ?
O1B Mn3 N14C 111.37(17) . . ?
N4B Mn3 O1B 76.23(14) . . ?
N4B Mn3 O1D 96.45(14) . . ?
N4B Mn3 N14C 97.13(17) . . ?
O1C Mn3 O1B 73.21(12) . . ?
O1C Mn3 N4B 148.05(16) . . ?
O1C Mn3 O1D 85.62(12) . . ?
O1C Mn3 N14C 85.58(15) . . ?
N14C Mn3 O1D 165.48(15) . . ?
O2F Mn4 O1A 105.10(13) . . ?
O3E P1E C4E 108.0(2) . . ?
O3E P1E C10E 110.2(2) . . ?
O2E P1E O3E 116.2(2) . . ?
O2E P1E C4E 109.5(2) . . ?
O2E P1E C10E 107.6(2) . . ?
C4E P1E C10E 104.7(3) . . ?
O2H Cl1H O3H 107.1(5) . . ?
O2H Cl1H O4H 110.6(4) . . ?
O3H Cl1H O4H 106.9(4) . . ?
O5H Cl1H O2H 112.5(4) . . ?
O5H Cl1H O3H 108.1(6) . . ?
O5H Cl1H O4H 111.3(5) . . ?
C10F P1F C4F 103.7(3) . . ?
O2F P1F C10F 108.3(2) . . ?
O2F P1F C4F 110.5(2) . . ?
O3F P1F C10F 108.9(2) . . ?
O3F P1F O2F 116.6(2) . . ?
O3F P1F C4F 107.9(2) . . ?
P1E O3E Mn2 122.96(19) . . ?
O4L Cl1L O5L 108.9(5) . . ?
O2L Cl1L O4L 106.2(6) . . ?
O2L Cl1L O5L 111.0(5) . . ?
O3L Cl1L O4L 110.7(7) . . ?
O3L Cl1L O5L 111.6(6) . . ?
O3L Cl1L O2L 108.3(6) . . ?
P1E O2E Mn3 120.8(2) . . ?
Mn1 O1B Mn3 106.61(13) . . ?
C2B O1B Mn1 127.5(3) . . ?
C2B O1B Mn3 108.8(3) . . ?
C3C N11C C10C 107.7(5) . . ?
C3C N11C C23C 127.0(6) . . ?
C10C N11C C23C 125.3(5) . . ?
C20B N21B C22B 123.0(6) . . ?
C13B N21B C20B 108.9(5) . . ?
C13B N21B C22B 128.1(5) . . ?
C3B N4B Mn3 110.9(3) . . ?
C3B N4B C5B 107.2(4) . . ?
C5B N4B Mn3 141.8(4) . . ?
Mn2 O1A Mn1 103.24(15) . . ?
Mn4 O1A Mn2 102.81(13) . . ?
Mn4 O1A Mn1 89.38(12) . . ?
C2A O1A Mn2 111.6(3) . . ?
C2A O1A Mn1 117.3(3) . . ?
C2A O1A Mn4 128.4(3) . . ?
Mn1 O1C Mn2 102.96(14) . . ?
Mn3 O1C Mn2 87.78(12) . . ?
Mn3 O1C Mn1 106.64(13) . . ?
C2C O1C Mn2 119.3(3) . . ?
C2C O1C Mn1 108.0(3) . . ?
C2C O1C Mn3 128.5(3) . . ?
C19B C20B N21B 132.9(6) . . ?
C15B C20B N21B 104.3(5) . . ?
C15B C20B C19B 122.8(6) . . ?
Mn2 O1D Mn3 88.91(12) . . ?
C2D O1D Mn2 129.0(3) . . ?
C2D O1D Mn3 117.3(3) . . ?
H12A C12C H12B 107.6 . . ?
C13C C12C H12A 108.7 . . ?
C13C C12C H12B 108.7 . . ?
C13C C12C C2C 114.3(5) . . ?
C2C C12C H12A 108.7 . . ?
C2C C12C H12B 108.7 . . ?
C15F C10F P1F 120.9(4) . . ?
C15F C10F C11F 118.9(5) . . ?
C11F C10F P1F 120.1(4) . . ?
C3D N4D C5D 103.7(4) . . ?
C15C N14C Mn3 125.1(4) . . ?
C13C N14C Mn3 123.7(4) . . ?
C13C N14C C15C 106.8(5) . . ?
C6E C7E H7E 119.1 . . ?
C8E C7E H7E 119.1 . . ?
C8E C7E C6E 121.8(6) . . ?
C15D N14D Mn2 127.2(4) . . ?
C13D N14D Mn2 125.7(3) . . ?
C13D N14D C15D 104.4(5) . . ?
C5C N4C Mn1 141.5(4) . . ?
C3C N4C Mn1 110.6(3) . . ?
C3C N4C C5C 107.9(4) . . ?
C20C C15C N14C 108.8(5) . . ?
C20C C15C C16C 119.5(7) . . ?
C16C C15C N14C 131.7(6) . . ?
C5A N4A Mn2 141.9(4) . . ?
C3A N4A Mn2 114.2(3) . . ?
C3A N4A C5A 103.8(4) . . ?
C12E C13E H13E 119.6 . . ?
C14E C13E H13E 119.6 . . ?
C14E C13E C12E 120.9(7) . . ?
C12F C13F H13F 119.9 . . ?
C12F C13F C14F 120.3(6) . . ?
C14F C13F H13F 119.9 . . ?
C6C C5C N4C 132.2(6) . . ?
C10C C5C N4C 107.3(5) . . ?
C10C C5C C6C 120.5(5) . . ?
P1F O2F Mn4 123.72(19) . . ?
C13F C12F H12F 120.8 . . ?
C11F C12F C13F 118.5(7) . . ?
C11F C12F H12F 120.8 . . ?
C10F C15F H15F 120.5 . . ?
C10F C15F C14F 119.0(6) . . ?
C14F C15F H15F 120.5 . . ?
N21B C13B C12B 123.6(5) . . ?
N14B C13B N21B 110.9(5) . . ?
N14B C13B C12B 125.4(5) . . ?
P1F O3F Mn1 121.1(2) . . ?
C13F C14F C15F 121.0(6) . . ?
C13F C14F H14F 119.5 . . ?
C15F C14F H14F 119.5 . . ?
N14C C13C C12C 126.0(5) . . ?
N14C C13C N21C 110.4(5) . . ?
N21C C13C C12C 123.6(5) . . ?
C3D N11D C23D 129.0(5) . . ?
C10D N11D C3D 106.0(5) . . ?
C10D N11D C23D 125.0(5) . . ?
N4B C3B C2B 123.3(4) . . ?
N4B C3B N11B 111.4(5) . . ?
N11B C3B C2B 125.3(5) . . ?
C13B N14B Mn1 121.1(4) . . ?
C13B N14B C15B 106.1(5) . . ?
C15B N14B Mn1 125.6(4) . . ?
O1A C2A H2A 109.6 . . ?
O1A C2A C12A 112.3(4) . . ?
O1A C2A C3A 108.7(4) . . ?
C12A C2A H2A 109.6 . . ?
C3A C2A H2A 109.6 . . ?
C3A C2A C12A 107.1(4) . . ?
C10A N11A C3A 105.8(5) . . ?
C10A N11A C23A 124.9(5) . . ?
C3A N11A C23A 129.3(5) . . ?
C5A C6A H6A 122.8 . . ?
C7A C6A H6A 122.8 . . ?
C7A C6A C5A 114.4(7) . . ?
C6B C7B H7B 119.5 . . ?
C8B C7B H7B 119.5 . . ?
C8B C7B C6B 121.0(7) . . ?
N14D C15D C16D 128.3(6) . . ?
N14D C15D C20D 110.4(5) . . ?
C16D C15D C20D 121.3(6) . . ?
C10F C11F H11F 118.9 . . ?
C12F C11F C10F 122.3(6) . . ?
C12F C11F H11F 118.9 . . ?
O1C C2C C12C 112.9(4) . . ?
O1C C2C H2C 109.1 . . ?
O1C C2C C3C 108.8(4) . . ?
C12C C2C H2C 109.1 . . ?
C3C C2C C12C 107.7(5) . . ?
C3C C2C H2C 109.1 . . ?
C5B C10B N11B 106.1(4) . . ?
C5B C10B C9B 121.4(6) . . ?
N11B C10B C9B 132.4(6) . . ?
C12E C11E H11E 119.5 . . ?
C10E C11E H11E 119.5 . . ?
C10E C11E C12E 121.1(6) . . ?
C13A N21A C22A 128.9(5) . . ?
C20A N21A C13A 105.7(5) . . ?
C20A N21A C22A 125.4(5) . . ?
C9F C4F P1F 123.7(5) . . ?
C5F C4F P1F 118.2(4) . . ?
C5F C4F C9F 118.0(6) . . ?
N21A C13A C12A 121.5(5) . . ?
N14A C13A N21A 114.1(5) . . ?
N14A C13A C12A 124.3(5) . . ?
C13E C12E C11E 119.7(8) . . ?
C13E C12E H12E 120.1 . . ?
C11E C12E H12E 120.1 . . ?
C13E C14E H14E 120.5 . . ?
C13E C14E C15E 119.1(6) . . ?
C15E C14E H14E 120.5 . . ?
N21A C20A C19A 130.0(7) . . ?
N21A C20A C15A 106.5(5) . . ?
C19A C20A C15A 123.5(6) . . ?
O1B C2B C3B 109.1(4) . . ?
O1B C2B H2B 109.5 . . ?
O1B C2B C12B 113.1(4) . . ?
C3B C2B H2B 109.5 . . ?
C3B C2B C12B 106.0(5) . . ?
C12B C2B H2B 109.5 . . ?
N4A C5A C6A 128.5(5) . . ?
N4A C5A C10A 109.7(5) . . ?
C6A C5A C10A 121.9(5) . . ?
C15D C16D H16D 122.3 . . ?
C17D C16D C15D 115.3(7) . . ?
C17D C16D H16D 122.3 . . ?
C2A C12A H12C 108.7 . . ?
C2A C12A H12D 108.7 . . ?
C13A C12A C2A 114.1(5) . . ?
C13A C12A H12C 108.7 . . ?
C13A C12A H12D 108.7 . . ?
H12C C12A H12D 107.6 . . ?
C13A N14A C15A 104.2(5) . . ?
C19B C18B H18B 119.7 . . ?
C19B C18B C17B 120.6(7) . . ?
C17B C18B H18B 119.7 . . ?
C20D N21D C13D 106.7(5) . . ?
C20D N21D C22D 123.8(5) . . ?
C13D N21D C22D 129.1(5) . . ?
N21D C20D C15D 106.2(5) . . ?
N21D C20D C19D 130.4(7) . . ?
C19D C20D C15D 123.4(6) . . ?
C13C N21C C20C 108.2(5) . . ?
C13C N21C C22C 128.0(6) . . ?
C20C N21C C22C 123.8(6) . . ?
C20B C19B H19B 121.2 . . ?
C18B C19B C20B 117.5(7) . . ?
C18B C19B H19B 121.2 . . ?
N4B C5B C6B 132.5(5) . . ?
C10B C5B N4B 107.5(5) . . ?
C10B C5B C6B 120.0(5) . . ?
N11A C10A C5A 106.1(5) . . ?
N11A C10A C9A 131.0(6) . . ?
C9A C10A C5A 123.0(6) . . ?
N11C C3C C2C 126.3(5) . . ?
N4C C3C N11C 110.9(5) . . ?
N4C C3C C2C 122.8(4) . . ?
C7B C6B C5B 118.3(6) . . ?
C7B C6B H6B 120.9 . . ?
C5B C6B H6B 120.9 . . ?
C16D C17D H17D 118.3 . . ?
C16D C17D C18D 123.5(7) . . ?
C18D C17D H17D 118.3 . . ?
C15C C20C N21C 105.9(6) . . ?
C15C C20C C19C 121.2(7) . . ?
N21C C20C C19C 132.8(7) . . ?
C15B C16B H16B 120.9 . . ?
C17B C16B H16B 120.9 . . ?
C17B C16B C15B 118.1(7) . . ?
C5C C6C H6C 120.6 . . ?
C7C C6C C5C 118.8(7) . . ?
C7C C6C H6C 120.6 . . ?
C15A C16A H16A 121.9 . . ?
C17A C16A H16A 121.9 . . ?
C17A C16A C15A 116.2(7) . . ?
N14D C13D N21D 112.3(5) . . ?
N14D C13D C12D 125.0(5) . . ?
N21D C13D C12D 122.7(5) . . ?
C7B C8B H8B 119.0 . . ?
C7B C8B C9B 122.1(6) . . ?
C9B C8B H8B 119.0 . . ?
C20D C19D H19D 122.4 . . ?
C20D C19D C18D 115.2(7) . . ?
C18D C19D H19D 122.4 . . ?
C7F C6F H6F 119.7 . . ?
C7F C6F C5F 120.6(7) . . ?
C5F C6F H6F 119.7 . . ?
C20B C15B N14B 109.7(5) . . ?
C20B C15B C16B 119.6(6) . . ?
C16B C15B N14B 130.6(6) . . ?
C15C C16C H16C 120.3 . . ?
C17C C16C C15C 119.4(7) . . ?
C17C C16C H16C 120.3 . . ?
N21D C22D H22A 109.5 . . ?
N21D C22D H22B 109.5 . . ?
N21D C22D H22C 109.5 . . ?
H22A C22D H22B 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
C7E C6E H6E 121.4 . . ?
C7E C6E C5E 117.2(7) . . ?
C5E C6E H6E 121.4 . . ?
C3B N11B C10B 107.7(5) . . ?
C3B N11B C23B 126.8(5) . . ?
C10B N11B C23B 125.5(5) . . ?
N21B C22B H22D 109.5 . . ?
N21B C22B H22E 109.5 . . ?
N21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N21A C22A H22G 109.5 . . ?
N21A C22A H22H 109.5 . . ?
N21A C22A H22I 109.5 . . ?
H22G C22A H22H 109.5 . . ?
H22G C22A H22I 109.5 . . ?
H22H C22A H22I 109.5 . . ?
N4D C5D C6D 127.8(6) . . ?
N4D C5D C10D 109.8(5) . . ?
C6D C5D C10D 122.3(5) . . ?
C18B C17B C16B 121.3(7) . . ?
C18B C17B H17B 119.4 . . ?
C16B C17B H17B 119.4 . . ?
N4D C3D N11D 114.1(5) . . ?
N4D C3D C2D 119.8(4) . . ?
N11D C3D C2D 126.1(5) . . ?
N11C C10C C9C 133.0(7) . . ?
C5C C10C N11C 106.2(5) . . ?
C5C C10C C9C 120.8(7) . . ?
C19A C18A H18A 119.0 . . ?
C19A C18A C17A 122.1(7) . . ?
C17A C18A H18A 119.0 . . ?
C14E C15E H15E 119.1 . . ?
C10E C15E C14E 121.9(6) . . ?
C10E C15E H15E 119.1 . . ?
C20A C19A H19A 122.6 . . ?
C18A C19A C20A 114.7(8) . . ?
C18A C19A H19A 122.6 . . ?
C6A C7A H7A 118.1 . . ?
C6A C7A C8A 123.8(7) . . ?
C8A C7A H7A 118.1 . . ?
C13D C12D H12G 108.7 . . ?
C13D C12D H12H 108.7 . . ?
C13D C12D C2D 114.2(4) . . ?
H12G C12D H12H 107.6 . . ?
C2D C12D H12G 108.7 . . ?
C2D C12D H12H 108.7 . . ?
N14A C15A C20A 109.5(5) . . ?
N14A C15A C16A 129.8(6) . . ?
C16A C15A C20A 120.7(6) . . ?
C7E C8E H8E 119.8 . . ?
C7E C8E C9E 120.3(6) . . ?
C9E C8E H8E 119.8 . . ?
N11D C23D H23A 109.5 . . ?
N11D C23D H23B 109.5 . . ?
N11D C23D H23C 109.5 . . ?
H23A C23D H23B 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?
N21C C22C H22J 109.5 . . ?
N21C C22C H22K 109.5 . . ?
N21C C22C H22L 109.5 . . ?
H22J C22C H22K 109.5 . . ?
H22J C22C H22L 109.5 . . ?
H22K C22C H22L 109.5 . . ?
C5E C4E P1E 120.8(4) . . ?
C9E C4E P1E 119.9(4) . . ?
C9E C4E C5E 119.3(5) . . ?
C10D C9D H9D 123.0 . . ?
C8D C9D H9D 123.0 . . ?
C8D C9D C10D 114.1(7) . . ?
N4A C3A C2A 120.8(4) . . ?
N4A C3A N11A 114.6(5) . . ?
N11A C3A C2A 124.5(5) . . ?
C4F C9F H9F 119.4 . . ?
C4F C9F C8F 121.1(6) . . ?
C8F C9F H9F 119.4 . . ?
C5D C6D H6D 123.3 . . ?
C7D C6D C5D 113.4(7) . . ?
C7D C6D H6D 123.3 . . ?
C6F C7F H7F 120.4 . . ?
C8F C7F C6F 119.3(8) . . ?
C8F C7F H7F 120.4 . . ?
C13B C12B C2B 114.4(5) . . ?
C13B C12B H12I 108.7 . . ?
C13B C12B H12J 108.7 . . ?
C2B C12B H12I 108.7 . . ?
C2B C12B H12J 108.7 . . ?
H12I C12B H12J 107.6 . . ?
C11E C10E P1E 118.5(4) . . ?
C11E C10E C15E 117.3(6) . . ?
C15E C10E P1E 124.2(5) . . ?
C6C C7C H7C 119.8 . . ?
C8C C7C C6C 120.4(8) . . ?
C8C C7C H7C 119.8 . . ?
C7C C8C H8C 119.0 . . ?
C7C C8C C9C 122.0(6) . . ?
C9C C8C H8C 119.0 . . ?
C20C C19C H19C 120.8 . . ?
C20C C19C C18C 118.3(8) . . ?
C18C C19C H19C 120.8 . . ?
O1D C2D C3D 108.0(4) . . ?
O1D C2D C12D 112.1(4) . . ?
O1D C2D H2D 109.5 . . ?
C3D C2D C12D 108.2(4) . . ?
C3D C2D H2D 109.5 . . ?
C12D C2D H2D 109.5 . . ?
C6E C5E C4E 122.4(6) . . ?
C6E C5E H5E 118.8 . . ?
C4E C5E H5E 118.8 . . ?
C4F C5F C6F 120.7(6) . . ?
C4F C5F H5F 119.6 . . ?
C6F C5F H5F 119.6 . . ?
C8E C9E H9E 120.5 . . ?
C4E C9E C8E 118.9(6) . . ?
C4E C9E H9E 120.5 . . ?
C10C C9C H9C 121.3 . . ?
C8C C9C C10C 117.4(7) . . ?
C8C C9C H9C 121.3 . . ?
C10A C9A H9A 122.9 . . ?
C8A C9A C10A 114.3(7) . . ?
C8A C9A H9A 122.9 . . ?
C7A C8A H8A 118.6 . . ?
C9A C8A C7A 122.7(6) . . ?
C9A C8A H8A 118.6 . . ?
N11D C10D C5D 106.3(5) . . ?
N11D C10D C9D 130.5(7) . . ?
C9D C10D C5D 123.2(6) . . ?
N11B C23B H23D 109.5 . . ?
N11B C23B H23E 109.5 . . ?
N11B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C10B C9B H9B 121.4 . . ?
C8B C9B C10B 117.1(7) . . ?
C8B C9B H9B 121.4 . . ?
C9F C8F H8F 119.9 . . ?
C7F C8F C9F 120.2(6) . . ?
C7F C8F H8F 119.9 . . ?
C17D C18D H18D 119.4 . . ?
C19D C18D C17D 121.3(6) . . ?
C19D C18D H18D 119.4 . . ?
C9D C8D H8D 118.8 . . ?
C9D C8D C7D 122.3(6) . . ?
C7D C8D H8D 118.8 . . ?
O2K Cl1K O3K 108.1(8) . . ?
O4K Cl1K O2K 109.8(8) . . ?
O4K Cl1K O3K 108.7(9) . . ?
O5K Cl1K O2K 110.0(9) . . ?
O5K Cl1K O3K 109.0(9) . . ?
O5K Cl1K O4K 111.2(9) . . ?
N11C C23C H23G 109.5 . . ?
N11C C23C H23H 109.5 . . ?
N11C C23C H23I 109.5 . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C16C C17C H17C 119.2 . . ?
C18C C17C C16C 121.6(8) . . ?
C18C C17C H17C 119.2 . . ?
C19C C18C H18C 120.0 . . ?
C17C C18C C19C 120.0(9) . . ?
C17C C18C H18C 120.0 . . ?
N11A C23A H23J 109.5 . . ?
N11A C23A H23K 109.5 . . ?
N11A C23A H23L 109.5 . . ?
H23J C23A H23K 109.5 . . ?
H23J C23A H23L 109.5 . . ?
H23K C23A H23L 109.5 . . ?
C16A C17A C18A 122.9(7) . . ?
C16A C17A H17A 118.6 . . ?
C18A C17A H17A 118.6 . . ?
C6D C7D C8D 124.6(7) . . ?
C6D C7D H7D 117.7 . . ?
C8D C7D H7D 117.7 . . ?

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
Mn2 O1A C2A C12A -82.6(4) . . . . ?
Mn2 O1A C2A C3A 35.6(5) . . . . ?
Mn2 O1C C2C C12C 160.7(4) . . . . ?
Mn2 O1C C2C C3C -79.8(5) . . . . ?
Mn2 O1D C2D C3D 166.8(3) . . . . ?
Mn2 O1D C2D C12D 47.7(6) . . . . ?
Mn2 N14D C15D C16D 16.8(10) . . . . ?
Mn2 N14D C15D C20D -163.6(4) . . . . ?
Mn2 N14D C13D N21D 163.2(4) . . . . ?
Mn2 N14D C13D C12D -19.0(8) . . . . ?
Mn2 N4A C5A C6A 5.8(12) . . . . ?
Mn2 N4A C5A C10A -176.1(5) . . . . ?
Mn2 N4A C3A C2A -4.0(7) . . . . ?
Mn2 N4A C3A N11A 176.7(4) . . . . ?
Mn1 O1B C2B C3B 165.3(3) . . . . ?
Mn1 O1B C2B C12B 47.6(6) . . . . ?
Mn1 O1A C2A C12A 158.6(3) . . . . ?
Mn1 O1A C2A C3A -83.1(5) . . . . ?
Mn1 O1C C2C C12C -82.4(5) . . . . ?
Mn1 O1C C2C C3C 37.1(5) . . . . ?
Mn1 N4C C5C C6C 1.7(13) . . . . ?
Mn1 N4C C5C C10C -178.9(5) . . . . ?
Mn1 N4C C3C N11C 178.8(4) . . . . ?
Mn1 N4C C3C C2C -2.4(7) . . . . ?
Mn1 N14B C15B C20B -149.8(4) . . . . ?
Mn1 N14B C15B C16B 30.3(9) . . . . ?
Mn3 O1B C2B C3B 35.3(5) . . . . ?
Mn3 O1B C2B C12B -82.4(5) . . . . ?
Mn3 N4B C3B C2B -1.9(7) . . . . ?
Mn3 N4B C3B N11B 176.7(4) . . . . ?
Mn3 N4B C5B C10B -175.1(5) . . . . ?
Mn3 N4B C5B C6B 6.5(12) . . . . ?
Mn3 O1C C2C C12C 47.8(6) . . . . ?
Mn3 O1C C2C C3C 167.2(3) . . . . ?
Mn3 O1D C2D C3D -80.3(5) . . . . ?
Mn3 O1D C2D C12D 160.7(3) . . . . ?
Mn3 N14C C15C C20C -155.9(5) . . . . ?
Mn3 N14C C15C C16C 22.5(10) . . . . ?
Mn3 N14C C13C C12C -21.5(9) . . . . ?
Mn3 N14C C13C N21C 155.9(4) . . . . ?
Mn4 O1A C2A C12A 45.5(6) . . . . ?
Mn4 O1A C2A C3A 163.8(3) . . . . ?
P1E C4E C5E C6E -177.2(6) . . . . ?
P1E C4E C9E C8E 177.2(5) . . . . ?
P1F C10F C15F C14F 176.3(5) . . . . ?
P1F C10F C11F C12F -176.9(6) . . . . ?
P1F C4F C9F C8F 175.9(6) . . . . ?
P1F C4F C5F C6F -175.4(6) . . . . ?
O3E P1E O2E Mn3 23.1(3) . . . . ?
O3E P1E C4E C5E -175.7(5) . . . . ?
O3E P1E C4E C9E 7.8(6) . . . . ?
O3E P1E C10E C11E -50.7(6) . . . . ?
O3E P1E C10E C15E 128.1(5) . . . . ?
O2E P1E O3E Mn2 25.4(4) . . . . ?
O2E P1E C4E C5E -48.3(6) . . . . ?
O2E P1E C4E C9E 135.2(5) . . . . ?
O2E P1E C10E C11E -178.3(5) . . . . ?
O2E P1E C10E C15E 0.5(6) . . . . ?
O1B C2B C12B C13B -62.8(7) . . . . ?
N11C C10C C9C C8C -178.6(9) . . . . ?
N21B C20B C19B C18B 178.0(7) . . . . ?
N21B C20B C15B N14B 0.5(7) . . . . ?
N21B C20B C15B C16B -179.6(6) . . . . ?
N21B C13B N14B Mn1 150.6(4) . . . . ?
N21B C13B N14B C15B -1.4(7) . . . . ?
N21B C13B C12B C2B -123.8(6) . . . . ?
N4B C3B C2B O1B -24.4(8) . . . . ?
N4B C3B C2B C12B 97.7(6) . . . . ?
N4B C3B N11B C10B 0.0(8) . . . . ?
N4B C3B N11B C23B -178.5(7) . . . . ?
N4B C5B C6B C7B 179.3(7) . . . . ?
O1A C2A C12A C13A -64.2(7) . . . . ?
O1A C2A C3A N4A -21.9(7) . . . . ?
O1A C2A C3A N11A 157.4(6) . . . . ?
O1C C2C C3C N11C 153.2(6) . . . . ?
O1C C2C C3C N4C -25.5(8) . . . . ?
C20B N21B C13B N14B 1.7(7) . . . . ?
C20B N21B C13B C12B -175.7(6) . . . . ?
C12C C13C N21C C20C 178.9(6) . . . . ?
C12C C13C N21C C22C -2.1(10) . . . . ?
C12C C2C C3C N11C -84.2(8) . . . . ?
C12C C2C C3C N4C 97.1(6) . . . . ?
C10F P1F O2F Mn4 146.3(3) . . . . ?
C10F P1F O3F Mn1 -99.3(3) . . . . ?
C10F P1F C4F C9F -107.6(5) . . . . ?
C10F P1F C4F C5F 68.9(6) . . . . ?
C10F C15F C14F C13F -0.8(11) . . . . ?
N4D C5D C6D C7D 178.5(8) . . . . ?
N4D C5D C10D N11D -0.1(8) . . . . ?
N4D C5D C10D C9D -177.6(7) . . . . ?
N4D C3D C2D O1D -28.1(7) . . . . ?
N4D C3D C2D C12D 93.4(6) . . . . ?
N14C C15C C20C N21C -0.3(8) . . . . ?
N14C C15C C20C C19C 176.2(7) . . . . ?
N14C C15C C16C C17C -176.9(7) . . . . ?
N14C C13C N21C C20C 1.4(7) . . . . ?
N14C C13C N21C C22C -179.6(7) . . . . ?
C7E C6E C5E C4E 0.5(13) . . . . ?
C7E C8E C9E C4E -0.4(11) . . . . ?
N14D C15D C16D C17D 179.1(7) . . . . ?
N14D C15D C20D N21D 1.7(7) . . . . ?
N14D C15D C20D C19D -177.9(6) . . . . ?
N14D C13D C12D C2D 52.7(8) . . . . ?
N4C C5C C6C C7C 179.0(8) . . . . ?
N4C C5C C10C N11C -0.1(8) . . . . ?
N4C C5C C10C C9C 179.6(8) . . . . ?
C15C N14C C13C C12C -178.9(6) . . . . ?
C15C N14C C13C N21C -1.5(7) . . . . ?
C15C C20C C19C C18C 1.1(13) . . . . ?
C15C C16C C17C C18C 0.9(14) . . . . ?
N4A C5A C10A N11A -0.2(8) . . . . ?
N4A C5A C10A C9A -178.8(8) . . . . ?
C13E C14E C15E C10E -1.8(11) . . . . ?
C13F C12F C11F C10F 1.9(12) . . . . ?
C5C N4C C3C N11C -0.9(8) . . . . ?
C5C N4C C3C C2C 178.0(6) . . . . ?
C5C C6C C7C C8C 0.7(14) . . . . ?
C5C C10C C9C C8C 1.7(16) . . . . ?
O2F P1F C10F C15F 11.7(6) . . . . ?
O2F P1F C10F C11F -171.7(5) . . . . ?
O2F P1F O3F Mn1 23.7(4) . . . . ?
O2F P1F C4F C9F 136.5(5) . . . . ?
O2F P1F C4F C5F -47.0(6) . . . . ?
C12F C13F C14F C15F 2.5(13) . . . . ?
C15F C10F C11F C12F -0.3(11) . . . . ?
C13B N21B C20B C19B -179.2(7) . . . . ?
C13B N21B C20B C15B -1.3(7) . . . . ?
C13B N14B C15B C20B 0.6(7) . . . . ?
C13B N14B C15B C16B -179.4(7) . . . . ?
O3F P1F C10F C15F 139.5(5) . . . . ?
O3F P1F C10F C11F -43.9(6) . . . . ?
O3F P1F O2F Mn4 23.0(4) . . . . ?
O3F P1F C4F C9F 7.9(6) . . . . ?
O3F P1F C4F C5F -175.6(5) . . . . ?
C14F C13F C12F C11F -3.0(13) . . . . ?
C13C C12C C2C O1C -63.4(7) . . . . ?
C13C C12C C2C C3C 176.5(5) . . . . ?
C13C N14C C15C C20C 1.1(7) . . . . ?
C13C N14C C15C C16C 179.5(7) . . . . ?
C13C N21C C20C C15C -0.6(8) . . . . ?
C13C N21C C20C C19C -176.6(8) . . . . ?
N11D C3D C2D O1D 151.9(6) . . . . ?
N11D C3D C2D C12D -86.5(7) . . . . ?
C3B N4B C5B C10B 0.5(7) . . . . ?
C3B N4B C5B C6B -178.0(7) . . . . ?
C3B C2B C12B C13B 177.7(5) . . . . ?
N14B C13B C12B C2B 59.1(8) . . . . ?
N11A C10A C9A C8A -177.6(10) . . . . ?
C6A C5A C10A N11A 178.0(7) . . . . ?
C6A C5A C10A C9A -0.6(13) . . . . ?
C6A C7A C8A C9A 3(2) . . . . ?
C7B C8B C9B C10B -1.2(14) . . . . ?
C15D N14D C13D N21D 0.7(6) . . . . ?
C15D N14D C13D C12D 178.6(5) . . . . ?
C15D C16D C17D C18D -1.0(13) . . . . ?
C15D C20D C19D C18D -1.5(11) . . . . ?
C11F C10F C15F C14F -0.3(10) . . . . ?
C2C C12C C13C N14C 53.2(8) . . . . ?
C2C C12C C13C N21C -123.9(6) . . . . ?
C10B C5B C6B C7B 1.0(11) . . . . ?
N21A C13A C12A C2A -123.5(6) . . . . ?
N21A C13A N14A C15A -1.3(7) . . . . ?
N21A C20A C19A C18A 178.0(7) . . . . ?
N21A C20A C15A N14A 0.4(7) . . . . ?
N21A C20A C15A C16A -178.0(6) . . . . ?
C4F P1F C10F C15F -105.7(5) . . . . ?
C4F P1F C10F C11F 70.9(6) . . . . ?
C4F P1F O2F Mn4 -100.7(3) . . . . ?
C4F P1F O3F Mn1 148.7(3) . . . . ?
C4F C9F C8F C7F -1.6(12) . . . . ?
C13A N21A C20A C19A 179.5(7) . . . . ?
C13A N21A C20A C15A -1.1(6) . . . . ?
C13A N14A C15A C20A 0.5(7) . . . . ?
C13A N14A C15A C16A 178.7(7) . . . . ?
C12E C13E C14E C15E 2.8(13) . . . . ?
C12E C11E C10E P1E -178.2(6) . . . . ?
C12E C11E C10E C15E 2.9(10) . . . . ?
C14E C13E C12E C11E -1.0(14) . . . . ?
C14E C15E C10E P1E -179.9(5) . . . . ?
C14E C15E C10E C11E -1.1(9) . . . . ?
C20A N21A C13A C12A -174.6(6) . . . . ?
C20A N21A C13A N14A 1.6(7) . . . . ?
C2B C3B N11B C10B 178.7(6) . . . . ?
C2B C3B N11B C23B 0.2(11) . . . . ?
C5A N4A C3A C2A 178.0(5) . . . . ?
C5A N4A C3A N11A -1.3(7) . . . . ?
C5A C6A C7A C8A -2.8(16) . . . . ?
C5A C10A C9A C8A 0.6(14) . . . . ?
C16D C15D C20D N21D -178.7(6) . . . . ?
C16D C15D C20D C19D 1.8(10) . . . . ?
C16D C17D C18D C19D 1.2(14) . . . . ?
C12A C2A C3A N4A 99.6(6) . . . . ?
C12A C2A C3A N11A -81.1(7) . . . . ?
C12A C13A N14A C15A 174.7(6) . . . . ?
N14A C13A C12A C2A 60.7(8) . . . . ?
N21D C20D C19D C18D 179.0(7) . . . . ?
N21D C13D C12D C2D -129.7(5) . . . . ?
C20D C15D C16D C17D -0.4(10) . . . . ?
C20D N21D C13D N14D 0.3(6) . . . . ?
C20D N21D C13D C12D -177.6(5) . . . . ?
C20D C19D C18D C17D 0.1(12) . . . . ?
N21C C20C C19C C18C 176.5(9) . . . . ?
C19B C20B C15B N14B 178.6(6) . . . . ?
C19B C20B C15B C16B -1.4(10) . . . . ?
C19B C18B C17B C16B -1.7(12) . . . . ?
C5B N4B C3B C2B -179.0(5) . . . . ?
C5B N4B C3B N11B -0.3(7) . . . . ?
C5B C10B N11B C3B 0.3(8) . . . . ?
C5B C10B N11B C23B 178.8(7) . . . . ?
C5B C10B C9B C8B 1.9(13) . . . . ?
C10A N11A C3A N4A 1.2(8) . . . . ?
C10A N11A C3A C2A -178.1(6) . . . . ?
C10A C9A C8A C7A -1.8(17) . . . . ?
C3C N11C C10C C5C -0.4(9) . . . . ?
C3C N11C C10C C9C 179.9(10) . . . . ?
C3C N4C C5C C6C -178.8(8) . . . . ?
C3C N4C C5C C10C 0.6(8) . . . . ?
C6B C7B C8B C9B 0.4(15) . . . . ?
C20C C15C C16C C17C 1.4(11) . . . . ?
C20C C19C C18C C17C 1.2(15) . . . . ?
C6C C5C C10C N11C 179.4(7) . . . . ?
C6C C5C C10C C9C -0.9(13) . . . . ?
C6C C7C C8C C9C 0.2(18) . . . . ?
C13D N14D C15D C16D 178.9(7) . . . . ?
C13D N14D C15D C20D -1.5(7) . . . . ?
C13D N21D C20D C15D -1.2(6) . . . . ?
C13D N21D C20D C19D 178.3(7) . . . . ?
C13D C12D C2D O1D -64.4(6) . . . . ?
C13D C12D C2D C3D 176.6(5) . . . . ?
C8B C7B C6B C5B -0.2(13) . . . . ?
C6F C7F C8F C9F 3.0(13) . . . . ?
C15B C20B C19B C18B 0.5(11) . . . . ?
C15B C16B C17B C18B 0.7(11) . . . . ?
C16C C15C C20C N21C -178.9(6) . . . . ?
C16C C15C C20C C19C -2.4(11) . . . . ?
C16C C17C C18C C19C -2.2(16) . . . . ?
C22D N21D C20D C15D -174.5(6) . . . . ?
C22D N21D C20D C19D 5.0(11) . . . . ?
C22D N21D C13D N14D 173.2(6) . . . . ?
C22D N21D C13D C12D -4.7(9) . . . . ?
C6E C7E C8E C9E 0.2(14) . . . . ?
N11B C3B C2B O1B 157.1(6) . . . . ?
N11B C3B C2B C12B -80.8(7) . . . . ?
N11B C10B C5B N4B -0.4(8) . . . . ?
N11B C10B C5B C6B 178.3(6) . . . . ?
N11B C10B C9B C8B -178.2(8) . . . . ?
C22B N21B C20B C19B 1.1(12) . . . . ?
C22B N21B C20B C15B 179.0(6) . . . . ?
C22B N21B C13B N14B -178.6(6) . . . . ?
C22B N21B C13B C12B 4.0(10) . . . . ?
C22A N21A C13A C12A 5.5(9) . . . . ?
C22A N21A C13A N14A -178.3(6) . . . . ?
C22A N21A C20A C19A -0.7(11) . . . . ?
C22A N21A C20A C15A 178.8(6) . . . . ?
C5D N4D C3D N11D -1.6(7) . . . . ?
C5D N4D C3D C2D 178.4(5) . . . . ?
C5D C6D C7D C8D -2.3(15) . . . . ?
C17B C18B C19B C20B 1.1(12) . . . . ?
C17B C16B C15B C20B 0.8(10) . . . . ?
C17B C16B C15B N14B -179.2(6) . . . . ?
C3D N4D C5D C6D -176.2(7) . . . . ?
C3D N4D C5D C10D 1.0(8) . . . . ?
C3D N11D C10D C5D -0.8(8) . . . . ?
C3D N11D C10D C9D 176.4(8) . . . . ?
C10C N11C C3C N4C 0.8(8) . . . . ?
C10C N11C C3C C2C -178.0(6) . . . . ?
C10C C5C C6C C7C -0.3(12) . . . . ?
C19A C20A C15A N14A 179.9(6) . . . . ?
C19A C20A C15A C16A 1.5(10) . . . . ?
C19A C18A C17A C16A 0.2(13) . . . . ?
C7A C6A C5A N4A 179.5(8) . . . . ?
C7A C6A C5A C10A 1.6(12) . . . . ?
C15A C20A C19A C18A -1.3(10) . . . . ?
C15A C16A C17A C18A -0.2(11) . . . . ?
C8E C7E C6E C5E -0.3(14) . . . . ?
C23D N11D C3D N4D -178.6(6) . . . . ?
C23D N11D C3D C2D 1.4(11) . . . . ?
C23D N11D C10D C5D 179.3(7) . . . . ?
C23D N11D C10D C9D -3.4(13) . . . . ?
C22C N21C C20C C15C -179.7(6) . . . . ?
C22C N21C C20C C19C 4.3(13) . . . . ?
C4E P1E O3E Mn2 148.8(3) . . . . ?
C4E P1E O2E Mn3 -99.6(3) . . . . ?
C4E P1E C10E C11E 65.2(6) . . . . ?
C4E P1E C10E C15E -115.9(5) . . . . ?
C9D C8D C7D C6D 1.7(18) . . . . ?
C3A N4A C5A C6A -177.2(8) . . . . ?
C3A N4A C5A C10A 0.9(7) . . . . ?
C3A C2A C12A C13A 176.6(5) . . . . ?
C3A N11A C10A C5A -0.5(8) . . . . ?
C3A N11A C10A C9A 177.9(9) . . . . ?
C9F C4F C5F C6F 1.3(11) . . . . ?
C6D C5D C10D N11D 177.3(7) . . . . ?
C6D C5D C10D C9D -0.2(13) . . . . ?
C7F C6F C5F C4F 0.0(13) . . . . ?
C12B C13B N14B Mn1 -32.0(8) . . . . ?
C12B C13B N14B C15B 176.0(6) . . . . ?
C10E P1E O3E Mn2 -97.3(3) . . . . ?
C10E P1E O2E Mn3 147.1(3) . . . . ?
C10E P1E C4E C5E 66.9(6) . . . . ?
C10E P1E C4E C9E -109.6(5) . . . . ?
C10E C11E C12E C13E -2.0(13) . . . . ?
C7C C8C C9C C10C -1.4(18) . . . . ?
C5E C4E C9E C8E 0.6(10) . . . . ?
C5F C4F C9F C8F -0.6(10) . . . . ?
C5F C6F C7F C8F -2.2(13) . . . . ?
C9E C4E C5E C6E -0.7(11) . . . . ?
C10D N11D C3D N4D 1.6(8) . . . . ?
C10D N11D C3D C2D -178.4(6) . . . . ?
C10D C5D C6D C7D 1.6(12) . . . . ?
C10D C9D C8D C7D -0.1(15) . . . . ?
C9B C10B C5B N4B 179.5(7) . . . . ?
C9B C10B C5B C6B -1.8(11) . . . . ?
C9B C10B N11B C3B -179.7(8) . . . . ?
C9B C10B N11B C23B -1.1(14) . . . . ?
C8D C9D C10D N11D -177.5(8) . . . . ?
C8D C9D C10D C5D -0.6(13) . . . . ?
C23C N11C C3C N4C -178.1(7) . . . . ?
C23C N11C C3C C2C 3.0(12) . . . . ?
C23C N11C C10C C5C 178.6(7) . . . . ?
C23C N11C C10C C9C -1.1(15) . . . . ?
C23A N11A C10A C5A -179.3(7) . . . . ?
C23A N11A C10A C9A -0.8(14) . . . . ?
C23A N11A C3A N4A 179.9(6) . . . . ?
C23A N11A C3A C2A 0.6(11) . . . . ?
C17A C16A C15A C20A -0.6(10) . . . . ?
C17A C16A C15A N14A -178.7(7) . . . . ?
C17A C18A C19A C20A 0.5(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1003581'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8








# start Validation Reply Form
_vrf_PLAT602_8                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: there is a void in the structure of about 1600 A3 (see squeeze rapport below) but no significant
density was found in this void (_refine_diff_density_max          0.547,_refine_diff_density_min          -0.394).
No modelling of the possible solvent in this void was therefore possible. The squeeze/bypass method implemented in platon
was attempted on the data and gave sligthly better results for the refinement (R1 2.48 wR2 0.0748).
The electron count found could correspond to 2 disordered dichloromethane molecules.  However since the 
model without applying the squeeze /bypass method was already fitting the data very well, we did not
include the partial structure factor contribution from squeeze.

SQUEEZE CALCULATION
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000 -0.025      1620        95 ' '
   2  0.583  0.583  0.000         7         0 ' '
   3  0.000  0.417  0.333         7         0 ' '
   4  0.417  0.000  0.667         7         0 ' '
_platon_squeeze_details                           ? 
;
# end Validation Reply Form





_audit_creation_date             2013-07-12
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C92 H80 Mn4 N16 O8 P2, 2(Cl O4)'
_chemical_formula_sum            'C92 H80 Cl2 Mn4 N16 O16 P2'
_chemical_formula_weight         2018.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   21.61754(11)
_cell_length_b                   21.61754(11)
_cell_length_c                   19.15394(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7751.77(9)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    25704
_cell_measurement_temperature    179.95(10)
_cell_measurement_theta_max      72.5630
_cell_measurement_theta_min      3.2660
_exptl_absorpt_coefficient_mu    5.209
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.2041
_exptl_crystal_size_mid          0.1618
_exptl_crystal_size_min          0.1309
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         72.576
_diffrn_reflns_theta_min         3.301
_diffrn_ambient_temperature      179.95(10)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -124.00  -97.40   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -99.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega -123.00  -30.60   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -19.0000 -120.0000 132

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00    6.40   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000   30.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
  4 omega   27.00   90.70   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -30.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega  113.00  138.90   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  111.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00  163.60   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   15.0000  -60.0000 188

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   77.80   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -45.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  8 omega -114.00  -27.20   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -38.0000  -30.0000 124

#__ type_ start__ end____ width___ exp.time_
  9 omega    2.00   27.90   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   38.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega -119.00  -85.40   0.7000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -99.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
 11 omega  -72.00  -40.50   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -46.0000  167.0000 45

#__ type_ start__ end____ width___ exp.time_
 12 omega -133.00  -91.00   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000 -111.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
 13 omega   31.00   88.40   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -45.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 14 omega   70.00  165.90   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   30.0000   90.0000 137

#__ type_ start__ end____ width___ exp.time_
 15 omega  116.00  140.50   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -61.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 16 omega   31.00  101.00   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -61.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 17 omega   89.00  117.00   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716   77.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 18 omega   35.00   91.00   0.7000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -30.0000 -180.0000 80
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0512209000
_diffrn_orient_matrix_UB_12      -0.0215892000
_diffrn_orient_matrix_UB_13      -0.0627983000
_diffrn_orient_matrix_UB_21      0.0339191000
_diffrn_orient_matrix_UB_22      -0.0417420000
_diffrn_orient_matrix_UB_23      -0.0312456000
_diffrn_orient_matrix_UB_31      -0.0547627000
_diffrn_orient_matrix_UB_32      -0.0675667000
_diffrn_orient_matrix_UB_33      0.0393686000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                9833
_reflns_number_total             10157
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007). 40, 609-613'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
Hooft : 0.0041(9)
Flack x = -0.002(1) from 4320 selected quotients (Parsons' method)
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10157
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+0.8001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0826
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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
 N11B-H11B
 0.88 with sigma of 0.02
 N11A-H11A
 0.88 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C2A(H2A), C2B(H2B)
3.b Secondary CH2 refined with riding coordinates:
 C12A(H12A,H12B), C12B(H12C,H12D)
3.c Aromatic/amide H refined with riding coordinates:
 C18A(H18A), C15C(H15C), C7C(H7C), C16A(H16A), C14C(H14C), C19A(H19A),
 C16B(H16B), C17A(H17A), C9B(H9B), C11C(H11C), C5C(H5C), C8B(H8B), C19B(H19B),
 C9C(H9C), C18B(H18B), C17B(H17B), C7B(H7B), C8C(H8C), C6C(H6C), C8A(H8A),
 C13C(H13C), C6A(H6A), C6B(H6B), C7A(H7A), C9A(H9A), C12C(H12E)
3.d Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 1.00430(2) 0.68744(2) 0.42676(2) 0.02872(10) Uani 1 1 d . . . . .
Mn2 Mn 0.90285(2) 0.54454(2) 0.32280(2) 0.02572(10) Uani 1 1 d . . . . .
P3C P 0.84973(4) 0.56250(4) 0.16926(3) 0.03112(14) Uani 1 1 d . . . . .
Cl1 Cl 0.62558(5) 0.61418(5) 0.32375(4) 0.0510(2) Uani 1 1 d . . . . .
O1A O 0.92572(9) 0.65350(10) 0.33993(9) 0.0288(4) Uani 1 1 d . . . . .
O1B O 1.01291(9) 0.59360(10) 0.26231(9) 0.0278(3) Uani 1 1 d . . . . .
O1C O 0.82656(10) 0.53924(11) 0.24383(9) 0.0341(4) Uani 1 1 d . . . . .
O2C O 0.92792(11) 0.61537(12) 0.15857(10) 0.0382(4) Uani 1 1 d . . . . .
N21A N 0.80503(15) 0.64081(16) 0.51545(14) 0.0418(6) Uani 1 1 d . . . . .
N11B N 0.93847(13) 0.41831(13) 0.17693(12) 0.0331(5) Uani 1 1 d D . . . .
C15A C 0.89326(16) 0.62867(18) 0.55933(14) 0.0389(6) Uani 1 1 d . . . . .
C10B C 0.87727(16) 0.35920(16) 0.20152(15) 0.0353(6) Uani 1 1 d . . . . .
N14A N 0.91569(14) 0.66326(15) 0.49542(12) 0.0383(5) Uani 1 1 d . . . . .
C15B C 1.24160(15) 0.71317(16) 0.24198(14) 0.0328(5) Uani 1 1 d . . . . .
O4 O 0.5905(2) 0.55184(18) 0.28065(15) 0.0723(9) Uani 1 1 d . . . . .
N11A N 0.83554(19) 0.7417(2) 0.26035(16) 0.0538(7) Uani 1 1 d D . . . .
N21B N 1.20084(14) 0.63230(15) 0.15751(12) 0.0384(5) Uani 1 1 d . . . . .
C10A C 0.8628(3) 0.7837(2) 0.2019(2) 0.0610(10) Uani 1 1 d . . . . .
C12A C 0.86726(17) 0.70852(18) 0.40554(15) 0.0397(6) Uani 1 1 d . . . . .
H12A H 0.9107 0.7563 0.4075 0.048 Uiso 1 1 calc R U . . .
H12B H 0.8255 0.7156 0.4023 0.048 Uiso 1 1 calc R U . . .
O3 O 0.6191(2) 0.6688(2) 0.2888(2) 0.0898(12) Uani 1 1 d . . . . .
C4C C 0.82736(17) 0.48509(17) 0.11537(14) 0.0374(6) Uani 1 1 d . . . . .
N4B N 0.90478(12) 0.45621(12) 0.26926(11) 0.0305(4) Uani 1 1 d . . . . .
N14B N 1.17366(12) 0.65917(13) 0.26070(11) 0.0317(5) Uani 1 1 d . . . . .
O5 O 0.69924(17) 0.6344(2) 0.33282(16) 0.0785(10) Uani 1 1 d . . . . .
C2A C 0.87040(15) 0.66966(16) 0.33861(14) 0.0333(5) Uani 1 1 d . . . . .
H2A H 0.8237 0.6244 0.3327 0.040 Uiso 1 1 calc R U . . .
C18A C 0.8230(2) 0.5630(3) 0.6810(2) 0.0653(11) Uani 1 1 d . . . . .
H18A H 0.7997 0.5400 0.7231 0.078 Uiso 1 1 calc R U . . .
C15C C 0.74240(18) 0.5977(2) 0.16951(18) 0.0471(7) Uani 1 1 d . . . . .
H15C H 0.7300 0.5759 0.2143 0.057 Uiso 1 1 calc R U . . .
C3B C 0.95191(14) 0.47405(14) 0.21863(13) 0.0291(5) Uani 1 1 d . . . . .
N4A N 0.93679(15) 0.74293(15) 0.23594(13) 0.0419(5) Uani 1 1 d . . . . .
C7C C 0.7905(3) 0.3666(3) 0.0322(2) 0.0703(13) Uani 1 1 d . . . . .
H7C H 0.7778 0.3258 0.0039 0.084 Uiso 1 1 calc R U . . .
C5B C 0.85606(16) 0.38355(15) 0.25915(15) 0.0349(6) Uani 1 1 d . . . . .
C16A C 0.9290(2) 0.6097(2) 0.60814(16) 0.0510(8) Uani 1 1 d . . . . .
H16A H 0.9764 0.6193 0.6001 0.061 Uiso 1 1 calc R U . . .
O2 O 0.59115(18) 0.6000(2) 0.39021(16) 0.0764(9) Uani 1 1 d . . . . .
C14C C 0.7041(2) 0.6277(3) 0.1413(2) 0.0623(10) Uani 1 1 d . . . . .
H14C H 0.6664 0.6272 0.1671 0.075 Uiso 1 1 calc R U . . .
C19A C 0.7876(2) 0.5822(2) 0.63382(19) 0.0569(9) Uani 1 1 d . . . . .
H19A H 0.7407 0.5735 0.6427 0.068 Uiso 1 1 calc R U . . .
C16B C 1.29024(16) 0.77489(17) 0.27729(16) 0.0398(6) Uani 1 1 d . . . . .
H16B H 1.2789 0.7868 0.3214 0.048 Uiso 1 1 calc R U . . .
C20B C 1.25903(16) 0.69640(17) 0.17727(15) 0.0378(6) Uani 1 1 d . . . . .
C22A C 0.7368(2) 0.6383(3) 0.5073(2) 0.0632(10) Uani 1 1 d . . . . .
H22A H 0.6982 0.5923 0.5244 0.095 Uiso 1 1 calc R U . . .
H22B H 0.7288 0.6437 0.4578 0.095 Uiso 1 1 calc R U . . .
H22C H 0.7373 0.6771 0.5342 0.095 Uiso 1 1 calc R U . . .
C5A C 0.9265(2) 0.7845(2) 0.18631(19) 0.0555(9) Uani 1 1 d . . . . .
C17A C 0.8925(2) 0.5764(3) 0.66883(18) 0.0620(10) Uani 1 1 d . . . . .
H17A H 0.9151 0.5623 0.7028 0.074 Uiso 1 1 calc R U . . .
C9B C 0.83944(19) 0.28855(17) 0.17886(18) 0.0454(7) Uani 1 1 d . . . . .
H9B H 0.8546 0.2723 0.1399 0.055 Uiso 1 1 calc R U . . .
C3A C 0.88156(17) 0.71846(17) 0.27754(15) 0.0394(6) Uani 1 1 d . . . . .
C11C C 0.8157(3) 0.6312(3) 0.0679(2) 0.0743(14) Uani 1 1 d . . . . .
H11C H 0.8545 0.6332 0.0427 0.089 Uiso 1 1 calc R U . . .
C5C C 0.7637(2) 0.4219(2) 0.12626(19) 0.0522(8) Uani 1 1 d . . . . .
H5C H 0.7325 0.4187 0.1628 0.063 Uiso 1 1 calc R U . . .
C8B C 0.7788(2) 0.24353(18) 0.2161(2) 0.0547(9) Uani 1 1 d . . . . .
H8B H 0.7516 0.1948 0.2026 0.066 Uiso 1 1 calc R U . . .
C22B C 1.1955(2) 0.5955(2) 0.09166(18) 0.0550(9) Uani 1 1 d . . . . .
H22D H 1.2027 0.6277 0.0525 0.083 Uiso 1 1 calc R U . . .
H22E H 1.1481 0.5529 0.0880 0.083 Uiso 1 1 calc R U . . .
H22F H 1.2321 0.5814 0.0904 0.083 Uiso 1 1 calc R U . . .
C19B C 1.3252(2) 0.7395(2) 0.14563(19) 0.0549(9) Uani 1 1 d . . . . .
H19B H 1.3372 0.7273 0.1020 0.066 Uiso 1 1 calc R U . . .
C20A C 0.82382(17) 0.61485(18) 0.57231(16) 0.0427(7) Uani 1 1 d . . . . .
C9C C 0.87258(19) 0.4883(2) 0.06247(16) 0.0490(8) Uani 1 1 d . . . . .
H9C H 0.9162 0.5314 0.0546 0.059 Uiso 1 1 calc R U . . .
C18B C 1.3727(2) 0.8010(2) 0.1815(2) 0.0591(10) Uani 1 1 d . . . . .
H18B H 1.4181 0.8322 0.1615 0.071 Uiso 1 1 calc R U . . .
C10C C 0.79797(17) 0.59936(17) 0.13340(15) 0.0388(6) Uani 1 1 d . . . . .
C17B C 1.35561(19) 0.81822(19) 0.2460(2) 0.0498(8) Uani 1 1 d . . . . .
H17B H 1.3896 0.8607 0.2690 0.060 Uiso 1 1 calc R U . . .
C7B C 0.7562(2) 0.26742(19) 0.2733(2) 0.0559(9) Uani 1 1 d . . . . .
H7B H 0.7137 0.2347 0.2972 0.067 Uiso 1 1 calc R U . . .
C8C C 0.8547(3) 0.4292(3) 0.0210(2) 0.0656(12) Uani 1 1 d . . . . .
H8C H 0.8861 0.4315 -0.0149 0.079 Uiso 1 1 calc R U . . .
C6C C 0.7457(3) 0.3634(2) 0.0837(2) 0.0696(12) Uani 1 1 d . . . . .
H6C H 0.7015 0.3206 0.0905 0.084 Uiso 1 1 calc R U . . .
C8A C 0.8792(5) 0.8569(4) 0.1043(3) 0.108(2) Uani 1 1 d . . . . .
H8A H 0.8641 0.8823 0.0751 0.129 Uiso 1 1 calc R U . . .
C13B C 1.15164(15) 0.61211(16) 0.20926(14) 0.0320(5) Uani 1 1 d . . . . .
C13A C 0.86197(17) 0.66956(17) 0.47152(15) 0.0378(6) Uani 1 1 d . . . . .
C13C C 0.7208(3) 0.6577(3) 0.0764(2) 0.0816(16) Uani 1 1 d . . . . .
H13C H 0.6939 0.6772 0.0567 0.098 Uiso 1 1 calc R U . . .
C6A C 0.9677(3) 0.8215(3) 0.1292(2) 0.0762(13) Uani 1 1 d . . . . .
H6A H 1.0106 0.8216 0.1179 0.091 Uiso 1 1 calc R U . . .
C6B C 0.79416(19) 0.33744(18) 0.29597(18) 0.0462(7) Uani 1 1 d . . . . .
H6B H 0.7788 0.3535 0.3349 0.055 Uiso 1 1 calc R U . . .
C12B C 1.08346(15) 0.54270(16) 0.21242(14) 0.0340(6) Uani 1 1 d . . . . .
H12C H 1.0830 0.5177 0.2559 0.041 Uiso 1 1 calc R U . . .
H12D H 1.0821 0.5127 0.1727 0.041 Uiso 1 1 calc R U . . .
C2B C 1.01503(14) 0.54904(14) 0.21034(13) 0.0284(5) Uani 1 1 d . . . . .
H2B H 1.0119 0.5680 0.1636 0.034 Uiso 1 1 calc R U . . .
C7A C 0.9430(4) 0.8584(4) 0.0892(3) 0.102(2) Uani 1 1 d . . . . .
H7A H 0.9705 0.8855 0.0504 0.123 Uiso 1 1 calc R U . . .
C9A C 0.8373(4) 0.8195(4) 0.1608(3) 0.0893(17) Uani 1 1 d . . . . .
H9A H 0.7937 0.8182 0.1711 0.107 Uiso 1 1 calc R U . . .
C12C C 0.7768(4) 0.6599(4) 0.0394(2) 0.098(2) Uani 1 1 d . . . . .
H12E H 0.7885 0.6811 -0.0056 0.118 Uiso 1 1 calc R U . . .
H11B H 0.964(2) 0.421(2) 0.1416(16) 0.050(11) Uiso 1 1 d D . . . .
H11A H 0.797(2) 0.733(4) 0.287(3) 0.10(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mn2 3.0843(6) 5_765 ?
Mn1 O1A 2.3239(18) 5_765 ?
Mn1 O1A 2.2235(17) . ?
Mn1 O1B 2.1885(19) 5_765 ?
Mn1 O2C 2.138(2) 5_765 ?
Mn1 N14A 2.161(2) . ?
Mn1 N4A 2.224(3) 5_765 ?
Mn2 Mn1 3.0842(6) 5_765 ?
Mn2 O1A 2.1760(19) . ?
Mn2 O1B 2.3674(18) . ?
Mn2 O1B 2.2234(17) 5_765 ?
Mn2 O1C 2.1982(19) . ?
Mn2 N4B 2.186(2) . ?
Mn2 N14B 2.189(2) 5_765 ?
P3C O1C 1.5139(19) . ?
P3C O2C 1.508(2) . ?
P3C C4C 1.814(3) . ?
P3C C10C 1.803(3) . ?
Cl1 O4 1.432(3) . ?
Cl1 O3 1.423(3) . ?
Cl1 O5 1.436(3) . ?
Cl1 O2 1.428(3) . ?
O1A Mn1 2.3238(18) 5_765 ?
O1A C2A 1.404(3) . ?
O1B Mn1 2.1884(18) 5_765 ?
O1B Mn2 2.2234(17) 5_765 ?
O1B C2B 1.402(3) . ?
O2C Mn1 2.138(2) 5_765 ?
N21A C22A 1.458(4) . ?
N21A C20A 1.376(4) . ?
N21A C13A 1.358(4) . ?
N11B C10B 1.384(4) . ?
N11B C3B 1.351(3) . ?
C15A N14A 1.389(4) . ?
C15A C16A 1.399(5) . ?
C15A C20A 1.399(4) . ?
C10B C5B 1.395(4) . ?
C10B C9B 1.393(4) . ?
N14A C13A 1.317(4) . ?
C15B N14B 1.391(4) . ?
C15B C16B 1.393(4) . ?
C15B C20B 1.395(4) . ?
N11A C10A 1.375(5) . ?
N11A C3A 1.360(4) . ?
N21B C20B 1.379(4) . ?
N21B C22B 1.464(4) . ?
N21B C13B 1.356(4) . ?
C10A C5A 1.400(6) . ?
C10A C9A 1.396(6) . ?
C12A C2A 1.553(4) . ?
C12A C13A 1.491(4) . ?
C4C C5C 1.386(5) . ?
C4C C9C 1.385(5) . ?
N4B C3B 1.317(4) . ?
N4B C5B 1.400(4) . ?
N14B Mn2 2.189(2) 5_765 ?
N14B C13B 1.322(4) . ?
C2A C3A 1.512(4) . ?
C18A C19A 1.377(6) . ?
C18A C17A 1.400(6) . ?
C15C C14C 1.390(5) . ?
C15C C10C 1.371(5) . ?
C3B C2B 1.518(4) . ?
N4A Mn1 2.224(3) 5_765 ?
N4A C5A 1.400(4) . ?
N4A C3A 1.307(4) . ?
C7C C8C 1.388(8) . ?
C7C C6C 1.359(7) . ?
C5B C6B 1.396(4) . ?
C16A C17A 1.387(5) . ?
C14C C13C 1.364(7) . ?
C19A C20A 1.396(5) . ?
C16B C17B 1.382(5) . ?
C20B C19B 1.396(4) . ?
C5A C6A 1.384(6) . ?
C9B C8B 1.378(5) . ?
C11C C10C 1.390(5) . ?
C11C C12C 1.384(6) . ?
C5C C6C 1.387(5) . ?
C8B C7B 1.400(6) . ?
C19B C18B 1.389(6) . ?
C9C C8C 1.385(6) . ?
C18B C17B 1.392(5) . ?
C7B C6B 1.382(5) . ?
C8A C7A 1.395(10) . ?
C8A C9A 1.382(9) . ?
C13B C12B 1.489(4) . ?
C13C C12C 1.383(8) . ?
C6A C7A 1.391(7) . ?
C12B C2B 1.553(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Mn1 Mn2 91.22(5) . 5_765 ?
O1A Mn1 Mn2 44.76(5) 5_765 5_765 ?
O1A Mn1 O1A 75.74(7) . 5_765 ?
O1A Mn1 N4A 107.97(9) . 5_765 ?
O1B Mn1 Mn2 49.89(5) 5_765 5_765 ?
O1B Mn1 O1A 88.26(6) 5_765 5_765 ?
O1B Mn1 O1A 78.83(7) 5_765 . ?
O1B Mn1 N4A 157.06(9) 5_765 5_765 ?
O2C Mn1 Mn2 79.60(6) 5_765 5_765 ?
O2C Mn1 O1A 162.80(8) 5_765 . ?
O2C Mn1 O1A 106.45(7) 5_765 5_765 ?
O2C Mn1 O1B 84.16(8) 5_765 5_765 ?
O2C Mn1 N14A 94.65(9) 5_765 . ?
O2C Mn1 N4A 88.74(9) 5_765 5_765 ?
N14A Mn1 Mn2 151.16(8) . 5_765 ?
N14A Mn1 O1A 157.57(8) . 5_765 ?
N14A Mn1 O1A 86.38(8) . . ?
N14A Mn1 O1B 101.63(9) . 5_765 ?
N14A Mn1 N4A 100.67(10) . 5_765 ?
N4A Mn1 Mn2 107.37(7) 5_765 5_765 ?
N4A Mn1 O1A 72.87(8) 5_765 5_765 ?
O1A Mn2 Mn1 48.77(5) . 5_765 ?
O1A Mn2 O1B 79.09(7) . 5_765 ?
O1A Mn2 O1B 87.44(6) . . ?
O1A Mn2 O1C 85.33(7) . . ?
O1A Mn2 N4B 157.35(8) . . ?
O1A Mn2 N14B 102.58(8) . 5_765 ?
O1B Mn2 Mn1 44.99(4) . 5_765 ?
O1B Mn2 Mn1 89.97(5) 5_765 5_765 ?
O1B Mn2 O1B 73.94(7) 5_765 . ?
O1C Mn2 Mn1 78.65(6) . 5_765 ?
O1C Mn2 O1B 164.37(7) . 5_765 ?
O1C Mn2 O1B 104.26(7) . . ?
N4B Mn2 Mn1 108.64(6) . 5_765 ?
N4B Mn2 O1B 73.02(7) . . ?
N4B Mn2 O1B 105.46(8) . 5_765 ?
N4B Mn2 O1C 88.46(8) . . ?
N4B Mn2 N14B 99.85(9) . 5_765 ?
N14B Mn2 Mn1 151.17(7) 5_765 5_765 ?
N14B Mn2 O1B 156.15(8) 5_765 . ?
N14B Mn2 O1B 86.62(7) 5_765 5_765 ?
N14B Mn2 O1C 98.15(8) 5_765 . ?
O1C P3C C4C 109.83(13) . . ?
O1C P3C C10C 109.32(13) . . ?
O2C P3C O1C 116.06(11) . . ?
O2C P3C C4C 107.62(13) . . ?
O2C P3C C10C 108.75(14) . . ?
C10C P3C C4C 104.64(13) . . ?
O4 Cl1 O5 109.9(2) . . ?
O3 Cl1 O4 106.5(2) . . ?
O3 Cl1 O5 111.0(3) . . ?
O3 Cl1 O2 109.9(2) . . ?
O2 Cl1 O4 109.8(2) . . ?
O2 Cl1 O5 109.70(19) . . ?
Mn1 O1A Mn1 103.95(7) . 5_765 ?
Mn2 O1A Mn1 101.10(7) . . ?
Mn2 O1A Mn1 86.47(6) . 5_765 ?
C2A O1A Mn1 122.46(15) . . ?
C2A O1A Mn1 115.76(15) . 5_765 ?
C2A O1A Mn2 120.39(16) . . ?
Mn1 O1B Mn2 85.12(6) 5_765 . ?
Mn1 O1B Mn2 100.72(7) 5_765 5_765 ?
Mn2 O1B Mn2 105.69(7) 5_765 . ?
C2B O1B Mn1 123.15(15) . 5_765 ?
C2B O1B Mn2 121.31(15) . 5_765 ?
C2B O1B Mn2 114.24(14) . . ?
P3C O1C Mn2 121.12(11) . . ?
P3C O2C Mn1 123.00(11) . 5_765 ?
C20A N21A C22A 124.7(3) . . ?
C13A N21A C22A 128.3(3) . . ?
C13A N21A C20A 107.0(3) . . ?
C3B N11B C10B 107.6(2) . . ?
N14A C15A C16A 130.6(3) . . ?
N14A C15A C20A 108.7(3) . . ?
C20A C15A C16A 120.7(3) . . ?
N11B C10B C5B 105.3(2) . . ?
N11B C10B C9B 132.3(3) . . ?
C9B C10B C5B 122.5(3) . . ?
C15A N14A Mn1 134.0(2) . . ?
C13A N14A Mn1 119.0(2) . . ?
C13A N14A C15A 105.9(2) . . ?
N14B C15B C16B 130.8(3) . . ?
N14B C15B C20B 108.7(2) . . ?
C16B C15B C20B 120.5(3) . . ?
C3A N11A C10A 106.8(3) . . ?
C20B N21B C22B 124.5(3) . . ?
C13B N21B C20B 107.3(2) . . ?
C13B N21B C22B 128.2(3) . . ?
N11A C10A C5A 106.1(3) . . ?
N11A C10A C9A 131.9(5) . . ?
C9A C10A C5A 122.0(4) . . ?
C13A C12A C2A 114.0(3) . . ?
C5C C4C P3C 119.9(3) . . ?
C9C C4C P3C 120.9(3) . . ?
C9C C4C C5C 119.2(3) . . ?
C3B N4B Mn2 116.08(18) . . ?
C3B N4B C5B 105.3(2) . . ?
C5B N4B Mn2 135.45(19) . . ?
C15B N14B Mn2 136.25(19) . 5_765 ?
C13B N14B Mn2 117.34(18) . 5_765 ?
C13B N14B C15B 106.1(2) . . ?
O1A C2A C12A 113.1(2) . . ?
O1A C2A C3A 109.2(2) . . ?
C3A C2A C12A 107.2(2) . . ?
C19A C18A C17A 122.0(3) . . ?
C10C C15C C14C 120.7(3) . . ?
N11B C3B C2B 124.7(2) . . ?
N4B C3B N11B 112.6(2) . . ?
N4B C3B C2B 122.7(2) . . ?
C5A N4A Mn1 135.8(2) . 5_765 ?
C3A N4A Mn1 114.6(2) . 5_765 ?
C3A N4A C5A 105.5(3) . . ?
C6C C7C C8C 120.1(4) . . ?
C10B C5B N4B 109.1(2) . . ?
C10B C5B C6B 120.6(3) . . ?
C6B C5B N4B 130.3(3) . . ?
C17A C16A C15A 117.3(3) . . ?
C13C C14C C15C 119.9(4) . . ?
C18A C19A C20A 116.8(3) . . ?
C17B C16B C15B 117.7(3) . . ?
C15B C20B C19B 122.2(3) . . ?
N21B C20B C15B 106.0(2) . . ?
N21B C20B C19B 131.8(3) . . ?
N4A C5A C10A 108.5(3) . . ?
C6A C5A C10A 121.4(4) . . ?
C6A C5A N4A 130.1(4) . . ?
C16A C17A C18A 121.3(4) . . ?
C8B C9B C10B 116.3(3) . . ?
N11A C3A C2A 123.6(3) . . ?
N4A C3A N11A 113.1(3) . . ?
N4A C3A C2A 123.3(3) . . ?
C12C C11C C10C 119.9(4) . . ?
C4C C5C C6C 119.8(4) . . ?
C9B C8B C7B 122.0(3) . . ?
C18B C19B C20B 116.3(3) . . ?
N21A C20A C15A 106.0(3) . . ?
N21A C20A C19A 132.0(3) . . ?
C19A C20A C15A 121.9(3) . . ?
C4C C9C C8C 120.5(4) . . ?
C19B C18B C17B 121.8(3) . . ?
C15C C10C P3C 121.7(2) . . ?
C15C C10C C11C 119.3(3) . . ?
C11C C10C P3C 119.0(3) . . ?
C16B C17B C18B 121.4(3) . . ?
C6B C7B C8B 121.6(3) . . ?
C9C C8C C7C 119.5(4) . . ?
C7C C6C C5C 120.8(4) . . ?
C9A C8A C7A 121.8(5) . . ?
N21B C13B C12B 125.2(3) . . ?
N14B C13B N21B 112.0(3) . . ?
N14B C13B C12B 122.6(2) . . ?
N21A C13A C12A 125.4(3) . . ?
N14A C13A N21A 112.4(3) . . ?
N14A C13A C12A 122.0(3) . . ?
C14C C13C C12C 120.1(4) . . ?
C5A C6A C7A 116.4(5) . . ?
C7B C6B C5B 117.1(3) . . ?
C13B C12B C2B 114.6(2) . . ?
O1B C2B C3B 109.8(2) . . ?
O1B C2B C12B 113.7(2) . . ?
C3B C2B C12B 106.9(2) . . ?
C6A C7A C8A 122.1(5) . . ?
C8A C9A C10A 116.2(5) . . ?
C13C C12C C11C 120.1(4) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 2 1 0.0870 -1.9997 1.9986 1.0001 -0.0035 -0.1825 0.0138
2 -2 -1 0.0870 1.9997 -1.9986 -1.0001 0.0035 0.1825 -0.0138
1 1 -1 0.0726 0.9970 1.0015 -1.0002 -0.0099 0.0233 -0.1616
-1 -1 1 0.0726 -0.9970 -1.0015 1.0002 0.0099 -0.0233 0.1616
-1 0 -1 0.0744 -1.0019 0.0006 -0.9997 0.1141 -0.0028 0.0155
1 0 1 0.0744 1.0019 -0.0006 0.9997 -0.1141 0.0028 -0.0155
0 1 0 0.0764 -0.0010 1.0002 -0.0001 -0.0215 -0.0418 -0.0675
-2 -1 2 0.0478 -1.9949 -1.0029 2.0004 -0.0018 -0.0883 0.2558
0 1 -1 0.0353 -0.0030 1.0011 -1.0000 0.0413 -0.0106 -0.1069
-2 -1 0 0.0615 -1.9989 -1.0009 0.0005 0.1240 -0.0260 0.1771
-1 1 0 0.0550 -1.0009 0.9998 0.0001 0.0297 -0.0757 -0.0127

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_database_code_depnum_ccdc_archive 'CCDC 1003582'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_9
_audit_creation_date             2013-07-03
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C82 H68 Mn4 N18 O12, 2(Cl O4), 4(C H2 Cl2)'
_chemical_formula_sum            'C86 H76 Cl10 Mn4 N18 O20'
_chemical_formula_weight         2255.90
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ' Mn4 Cl10 O20 C86 N18 H76'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   17.66452(13)
_cell_length_b                   17.98233(19)
_cell_length_c                   29.4766(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9363.21(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5060
_cell_measurement_theta_min      3.7900
_exptl_absorpt_coefficient_mu    7.595
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.296
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
followed ba ABSPACK
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.1942
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.0589
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            39981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.642
_diffrn_reflns_theta_min         3.507
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9769
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -119.00  -85.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -99.0000   60.0000 68

#__ type_ start__ end____ width___ exp.time_
  2 omega  -70.00   36.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   57.0000    0.0000 212

#__ type_ start__ end____ width___ exp.time_
  3 omega   97.00  122.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365  178.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega -117.00  -81.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -68.5000  -77.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   80.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -30.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00   78.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -30.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   92.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -45.0000  150.0000 118

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   82.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -30.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   89.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -94.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega  111.00  164.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  111.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
 11 omega   19.00   93.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365   57.0000  120.0000 148

#__ type_ start__ end____ width___ exp.time_
 12 omega   66.00   94.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -45.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 13 omega   21.00   62.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -94.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 14 omega   68.00   94.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -94.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega   27.00   71.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -30.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 16 omega   92.00  156.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -15.0000  -60.0000 128

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   75.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1716  -15.0000  -60.0000 74
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0154685000
_diffrn_orient_matrix_UB_12      0.0800536000
_diffrn_orient_matrix_UB_13      -0.0161520000
_diffrn_orient_matrix_UB_21      0.0833404000
_diffrn_orient_matrix_UB_22      -0.0204042000
_diffrn_orient_matrix_UB_23      -0.0089430000
_diffrn_orient_matrix_UB_31      -0.0204505000
_diffrn_orient_matrix_UB_32      -0.0227133000
_diffrn_orient_matrix_UB_33      -0.0488999000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                16578
_reflns_number_total             18189
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
 
 Hooft parameter: -0.005(4)
Parsons quotient method : -0.003(1)

;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1260
_refine_ls_number_reflns         18189
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.043
_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)+(0.0738P)²+5.4721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          
;
 Refined as a 2-component inversion twin.
 Hydrogen attached to N atom were refined freely with restrains on the distances (0.87 A)
 All other hydrogen atoms were positionned geometrically and refined riding on their neigbooring atom.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N11C-H11C = N11B-H11B = N11D-H11D = N11A-H11A
 0.87 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C2D(H2D), C2B(H2B), C2A(H2A), C2C(H2C)
3.b Secondary CH2 refined with riding coordinates:
 C12C(H12A,H12B), C12B(H12C,H12D), C12D(H12E,H12F), C12A(H12G,H12H), C3(H3B,
 H3A), C2(H2E,H2F), C4(H4A,H4B), C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C16C(H16C), C5F(H5F), C16A(H16A), C19C(H19C), C9F(H9F), C7D(H7D), C16B(H16B),
 C18A(H18A), C6C(H6C), C17D(H17D), C8D(H8D), C6F(H6F), C17B(H17B), C8B(H8B),
 C18C(H18C), C7C(H7C), C17C(H17C), C6D(H6D), C6A(H6A), C7F(H7F), C5E(H5E),
 C16D(H16D), C19A(H19A), C7A(H7A), C17A(H17A), C6B(H6B), C9E(H9E), C7E(H7E),
 C9B(H9B), C8C(H8C), C9C(H9C), C6E(H6E), C7B(H7B), C18D(H18D), C9D(H9D),
 C19D(H19D), C18B(H18B), C8A(H8A), C9A(H9A), C19B(H19B)
3.d Idealised Me refined as rotating group:
 C22D(H22A,H22B,H22C), C22B(H22D,H22E,H22F), C22A(H22G,H22H,H22I), C22C(H22J,
 H22K,H22L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.19494(3) 0.60317(4) 0.24634(2) 0.01846(14) Uani 1 1 d . . . . .
Mn2 Mn 0.32370(3) 0.57818(4) 0.31458(2) 0.01821(14) Uani 1 1 d . . . . .
Mn3 Mn 0.17254(3) 0.45221(4) 0.31357(2) 0.01803(14) Uani 1 1 d . . . . .
Mn4 Mn 0.30211(4) 0.42920(4) 0.24534(2) 0.01857(14) Uani 1 1 d . . . . .
O1D O 0.30301(16) 0.45859(17) 0.31740(10) 0.0195(6) Uani 1 1 d . . . . .
O1C O 0.17860(15) 0.48113(17) 0.24122(10) 0.0201(6) Uani 1 1 d . . . . .
O1B O 0.19367(16) 0.57194(16) 0.31799(10) 0.0186(5) Uani 1 1 d . . . . .
O1E O 0.28922(19) 0.31420(18) 0.27165(11) 0.0280(7) Uani 1 1 d . . . . .
O2E O 0.16780(19) 0.33948(18) 0.28678(11) 0.0278(7) Uani 1 1 d . . . . .
N4A N 0.24329(19) 0.6408(2) 0.18316(13) 0.0226(7) Uani 1 1 d . . . . .
N14D N 0.4406(2) 0.5580(2) 0.33331(13) 0.0231(7) Uani 1 1 d . . . . .
N14A N 0.4244(2) 0.4202(2) 0.23208(13) 0.0231(7) Uani 1 1 d . . . . .
N14B N 0.0558(2) 0.4734(2) 0.33209(13) 0.0231(8) Uani 1 1 d . . . . .
O1A O 0.31793(16) 0.55133(16) 0.24205(10) 0.0193(6) Uani 1 1 d . . . . .
O1F O 0.20761(19) 0.71791(19) 0.27370(11) 0.0280(7) Uani 1 1 d . . . . .
O2F O 0.32879(19) 0.69136(18) 0.28903(12) 0.0280(7) Uani 1 1 d . . . . .
N14C N 0.0727(2) 0.6121(2) 0.23250(13) 0.0224(7) Uani 1 1 d . . . . .
N11A N 0.3432(2) 0.6669(2) 0.14020(14) 0.0280(8) Uani 1 1 d D . . . .
H11A H 0.3888(18) 0.665(4) 0.132(2) 0.034 Uiso 1 1 d D U . . .
N11C N 0.1554(2) 0.3689(2) 0.13783(13) 0.0262(8) Uani 1 1 d D . . . .
H11C H 0.1080(17) 0.364(3) 0.133(2) 0.031 Uiso 1 1 d D U . . .
C3C C 0.1811(2) 0.4038(2) 0.17572(14) 0.0210(8) Uani 1 1 d . . . . .
N4D N 0.2057(2) 0.3972(2) 0.37795(12) 0.0220(7) Uani 1 1 d . . . . .
N11B N 0.2056(2) 0.7057(2) 0.41151(13) 0.0250(8) Uani 1 1 d D . . . .
H11B H 0.162(2) 0.725(3) 0.416(2) 0.030 Uiso 1 1 d D U . . .
N10E N 0.0750(2) 0.1258(2) 0.38331(15) 0.0324(9) Uani 1 1 d . . . . .
C13A C 0.4561(2) 0.4777(3) 0.21137(15) 0.0225(8) Uani 1 1 d . . . . .
C5B C 0.3275(3) 0.6761(3) 0.41164(15) 0.0280(10) Uani 1 1 d . . . . .
C4F C 0.2771(3) 0.8009(3) 0.32064(15) 0.0244(9) Uani 1 1 d . . . . .
N21B N -0.0330(2) 0.5436(2) 0.36440(14) 0.0284(8) Uani 1 1 d . . . . .
O11E O 0.0182(2) 0.1592(3) 0.37189(15) 0.0453(10) Uani 1 1 d . . . . .
C3E C 0.2262(3) 0.2992(3) 0.28951(15) 0.0244(9) Uani 1 1 d . . . . .
C16C C 0.0128(3) 0.7120(3) 0.28105(17) 0.0288(10) Uani 1 1 d . . . . .
H16C H 0.0581 0.7383 0.2876 0.035 Uiso 1 1 calc R U . . .
N4C N 0.2543(2) 0.3936(2) 0.18148(13) 0.0236(7) Uani 1 1 d . . . . .
C3A C 0.3166(2) 0.6306(3) 0.17719(14) 0.0207(8) Uani 1 1 d . . . . .
C5F C 0.2127(3) 0.8402(3) 0.33364(18) 0.0316(10) Uani 1 1 d . . . . .
H5F H 0.1646 0.8262 0.3220 0.038 Uiso 1 1 calc R U . . .
N11D N 0.2918(2) 0.3248(2) 0.41112(13) 0.0239(8) Uani 1 1 d D . . . .
H11D H 0.333(2) 0.301(3) 0.416(2) 0.029 Uiso 1 1 d D U . . .
C2D C 0.3380(2) 0.4137(2) 0.35050(14) 0.0206(8) Uani 1 1 d . . . . .
H2D H 0.3672 0.3734 0.3350 0.025 Uiso 1 1 calc R U . . .
C4E C 0.2210(3) 0.2310(2) 0.31864(16) 0.0242(9) Uani 1 1 d . . . . .
C13C C 0.0420(2) 0.5551(3) 0.21083(14) 0.0213(8) Uani 1 1 d . . . . .
C13B C 0.0422(2) 0.5314(3) 0.35842(15) 0.0237(9) Uani 1 1 d . . . . .
C16A C 0.4831(3) 0.3181(3) 0.27965(16) 0.0278(10) Uani 1 1 d . . . . .
H16A H 0.4375 0.2920 0.2856 0.033 Uiso 1 1 calc R U . . .
C13D C 0.4537(2) 0.4986(2) 0.35888(15) 0.0217(8) Uani 1 1 d . . . . .
C15D C 0.5110(2) 0.5870(3) 0.32216(15) 0.0245(9) Uani 1 1 d . . . . .
C19C C -0.1237(3) 0.6320(3) 0.26341(17) 0.0310(10) Uani 1 1 d . . . . .
H19C H -0.1689 0.6048 0.2580 0.037 Uiso 1 1 calc R U . . .
N21D N 0.5288(2) 0.4853(2) 0.36437(13) 0.0259(8) Uani 1 1 d . . . . .
N4B N 0.2905(2) 0.6300(2) 0.38028(13) 0.0247(8) Uani 1 1 d . . . . .
C20B C -0.0700(3) 0.4879(3) 0.34104(17) 0.0290(10) Uani 1 1 d . . . . .
C9F C 0.3480(3) 0.8220(3) 0.33709(16) 0.0273(9) Uani 1 1 d . . . . .
H9F H 0.3924 0.7952 0.3291 0.033 Uiso 1 1 calc R U . . .
C2B C 0.1585(2) 0.6161(2) 0.35101(14) 0.0189(8) Uani 1 1 d . . . . .
H2B H 0.1297 0.6568 0.3356 0.023 Uiso 1 1 calc R U . . .
C12C C 0.0863(2) 0.5054(3) 0.18101(15) 0.0237(9) Uani 1 1 d . . . . .
H12A H 0.1212 0.5357 0.1623 0.028 Uiso 1 1 calc R U . . .
H12B H 0.0514 0.4790 0.1603 0.028 Uiso 1 1 calc R U . . .
C3F C 0.2704(3) 0.7320(2) 0.29176(16) 0.0252(9) Uani 1 1 d . . . . .
C2A C 0.3641(2) 0.5856(2) 0.20993(15) 0.0201(8) Uani 1 1 d . . . . .
H2A H 0.3994 0.6201 0.2260 0.024 Uiso 1 1 calc R U . . .
O11F O 0.4814(2) 0.8700(3) 0.37268(18) 0.0555(12) Uani 1 1 d . . . . .
C22D C 0.5638(3) 0.4245(3) 0.3900(2) 0.0372(12) Uani 1 1 d . . . . .
H22A H 0.5784 0.4425 0.4201 0.056 Uiso 1 1 calc R U . . .
H22B H 0.6088 0.4068 0.3738 0.056 Uiso 1 1 calc R U . . .
H22C H 0.5275 0.3836 0.3932 0.056 Uiso 1 1 calc R U . . .
N10F N 0.4269(3) 0.9080(3) 0.38097(17) 0.0410(11) Uani 1 1 d . . . . .
C22B C -0.0705(3) 0.6015(3) 0.3910(2) 0.0386(12) Uani 1 1 d . . . . .
H22D H -0.0863 0.5810 0.4203 0.058 Uiso 1 1 calc R U . . .
H22E H -0.1150 0.6196 0.3744 0.058 Uiso 1 1 calc R U . . .
H22F H -0.0353 0.6428 0.3960 0.058 Uiso 1 1 calc R U . . .
C8F C 0.3518(3) 0.8834(3) 0.36541(17) 0.0293(10) Uani 1 1 d . . . . .
C5D C 0.1693(2) 0.3506(3) 0.40920(14) 0.0220(8) Uani 1 1 d . . . . .
C10B C 0.2740(3) 0.7244(3) 0.43126(16) 0.0265(9) Uani 1 1 d . . . . .
C20D C 0.5671(2) 0.5411(3) 0.34141(17) 0.0287(10) Uani 1 1 d . . . . .
C7D C 0.0730(3) 0.2899(3) 0.45152(17) 0.0331(11) Uani 1 1 d . . . . .
H7D H 0.0213 0.2841 0.4597 0.040 Uiso 1 1 calc R U . . .
C3D C 0.2777(2) 0.3787(2) 0.38017(14) 0.0201(8) Uani 1 1 d . . . . .
C5A C 0.2203(3) 0.6875(3) 0.14815(15) 0.0250(9) Uani 1 1 d . . . . .
C12B C 0.1040(2) 0.5725(3) 0.38229(14) 0.0229(9) Uani 1 1 d . . . . .
H12C H 0.1340 0.5364 0.4002 0.028 Uiso 1 1 calc R U . . .
H12D H 0.0807 0.6079 0.4039 0.028 Uiso 1 1 calc R U . . .
C8E C 0.1485(3) 0.1502(3) 0.36575(17) 0.0276(10) Uani 1 1 d . . . . .
C16B C -0.0334(3) 0.3807(3) 0.29579(17) 0.0321(10) Uani 1 1 d . . . . .
H16B H 0.0045 0.3508 0.2820 0.039 Uiso 1 1 calc R U . . .
C5C C 0.2780(3) 0.3485(3) 0.14571(16) 0.0276(10) Uani 1 1 d . . . . .
C18A C 0.6194(3) 0.3315(3) 0.28766(18) 0.0354(11) Uani 1 1 d . . . . .
H18A H 0.6655 0.3123 0.2993 0.042 Uiso 1 1 calc R U . . .
C6C C 0.3498(3) 0.3213(3) 0.13553(19) 0.0377(12) Uani 1 1 d . . . . .
H6C H 0.3922 0.3320 0.1542 0.045 Uiso 1 1 calc R U . . .
C17D C 0.6069(3) 0.6676(3) 0.29510(19) 0.0377(12) Uani 1 1 d . . . . .
H17D H 0.6221 0.7111 0.2792 0.045 Uiso 1 1 calc R U . . .
C8D C 0.1273(3) 0.2441(3) 0.47157(18) 0.0353(11) Uani 1 1 d . . . . .
H8D H 0.1116 0.2080 0.4931 0.042 Uiso 1 1 calc R U . . .
C15B C -0.0148(2) 0.4441(3) 0.32074(15) 0.0255(9) Uani 1 1 d . . . . .
C6F C 0.2185(3) 0.8998(3) 0.36365(18) 0.0332(11) Uani 1 1 d . . . . .
H6F H 0.1741 0.9254 0.3731 0.040 Uiso 1 1 calc R U . . .
C17B C -0.1097(3) 0.3634(3) 0.2921(2) 0.0382(12) Uani 1 1 d . . . . .
H17B H -0.1245 0.3205 0.2755 0.046 Uiso 1 1 calc R U . . .
N21C N -0.0343(2) 0.5502(2) 0.21818(13) 0.0249(8) Uani 1 1 d . . . . .
C8B C 0.3695(3) 0.7829(4) 0.47370(19) 0.0450(15) Uani 1 1 d . . . . .
H8B H 0.3858 0.8196 0.4947 0.054 Uiso 1 1 calc R U . . .
C18C C -0.1235(3) 0.6964(3) 0.28863(18) 0.0344(11) Uani 1 1 d . . . . .
H18C H -0.1698 0.7147 0.3006 0.041 Uiso 1 1 calc R U . . .
C20A C 0.5510(2) 0.4218(3) 0.24614(15) 0.0254(9) Uani 1 1 d . . . . .
C7C C 0.3565(4) 0.2779(5) 0.0970(2) 0.0536(17) Uani 1 1 d . . . . .
H7C H 0.4047 0.2585 0.0891 0.064 Uiso 1 1 calc R U . . .
C12D C 0.3919(2) 0.4572(3) 0.38230(15) 0.0241(9) Uani 1 1 d . . . . .
H12E H 0.3615 0.4931 0.4001 0.029 Uiso 1 1 calc R U . . .
H12F H 0.4150 0.4218 0.4039 0.029 Uiso 1 1 calc R U . . .
C17C C -0.0562(3) 0.7357(3) 0.29705(18) 0.0321(11) Uani 1 1 d . . . . .
H17C H -0.0585 0.7802 0.3144 0.039 Uiso 1 1 calc R U . . .
C3B C 0.2186(2) 0.6505(3) 0.38113(14) 0.0214(8) Uani 1 1 d . . . . .
C10D C 0.2228(3) 0.3043(3) 0.42985(15) 0.0251(9) Uani 1 1 d . . . . .
C6D C 0.0927(3) 0.3436(3) 0.42015(16) 0.0293(10) Uani 1 1 d . . . . .
H6D H 0.0555 0.3745 0.4065 0.035 Uiso 1 1 calc R U . . .
C6A C 0.1489(3) 0.7164(3) 0.13857(17) 0.0326(11) Uani 1 1 d . . . . .
H6A H 0.1061 0.7047 0.1568 0.039 Uiso 1 1 calc R U . . .
C15C C 0.0132(2) 0.6474(3) 0.25482(14) 0.0219(8) Uani 1 1 d . . . . .
C7F C 0.2883(3) 0.9220(3) 0.37974(17) 0.0319(10) Uani 1 1 d . . . . .
H7F H 0.2927 0.9628 0.4001 0.038 Uiso 1 1 calc R U . . .
O12E O 0.0735(3) 0.0715(3) 0.40837(19) 0.0602(13) Uani 1 1 d . . . . .
C2C C 0.1330(2) 0.4474(2) 0.20852(14) 0.0204(8) Uani 1 1 d . . . . .
H2C H 0.0972 0.4126 0.2240 0.024 Uiso 1 1 calc R U . . .
C5E C 0.2859(3) 0.1917(3) 0.33132(17) 0.0281(10) Uani 1 1 d . . . . .
H5E H 0.3336 0.2053 0.3189 0.034 Uiso 1 1 calc R U . . .
C16D C 0.5308(3) 0.6514(3) 0.29860(17) 0.0297(10) Uani 1 1 d . . . . .
H16D H 0.4934 0.6827 0.2855 0.036 Uiso 1 1 calc R U . . .
C19A C 0.6205(3) 0.3968(3) 0.26319(18) 0.0319(11) Uani 1 1 d . . . . .
H19A H 0.6662 0.4234 0.2581 0.038 Uiso 1 1 calc R U . . .
C20C C -0.0538(2) 0.6088(3) 0.24619(15) 0.0239(8) Uani 1 1 d . . . . .
N21A N 0.5322(2) 0.4819(2) 0.21907(13) 0.0249(8) Uani 1 1 d . . . . .
C7A C 0.1429(3) 0.7632(4) 0.1013(2) 0.0460(14) Uani 1 1 d . . . . .
H7A H 0.0950 0.7839 0.0938 0.055 Uiso 1 1 calc R U . . .
C17A C 0.5518(3) 0.2928(3) 0.29578(18) 0.0325(11) Uani 1 1 d . . . . .
H17A H 0.5534 0.2480 0.3128 0.039 Uiso 1 1 calc R U . . .
O12F O 0.4304(3) 0.9691(3) 0.40008(18) 0.0603(13) Uani 1 1 d . . . . .
C6B C 0.4031(3) 0.6800(4) 0.42430(18) 0.0393(13) Uani 1 1 d . . . . .
H6B H 0.4398 0.6470 0.4120 0.047 Uiso 1 1 calc R U . . .
C9E C 0.1509(3) 0.2103(3) 0.33628(16) 0.0247(9) Uani 1 1 d . . . . .
H9E H 0.1062 0.2366 0.3284 0.030 Uiso 1 1 calc R U . . .
C7E C 0.2126(3) 0.1118(3) 0.37911(18) 0.0324(10) Uani 1 1 d . . . . .
H7E H 0.2090 0.0714 0.3998 0.039 Uiso 1 1 calc R U . . .
C9B C 0.2937(3) 0.7798(3) 0.46211(17) 0.0354(11) Uani 1 1 d . . . . .
H9B H 0.2575 0.8133 0.4744 0.043 Uiso 1 1 calc R U . . .
C8C C 0.2945(4) 0.2618(4) 0.0695(2) 0.0560(18) Uani 1 1 d . . . . .
H8C H 0.3018 0.2316 0.0435 0.067 Uiso 1 1 calc R U . . .
C10C C 0.2159(3) 0.3324(3) 0.11794(17) 0.0306(10) Uani 1 1 d . . . . .
C9C C 0.2221(3) 0.2886(4) 0.0790(2) 0.0441(14) Uani 1 1 d . . . . .
H9C H 0.1798 0.2777 0.0603 0.053 Uiso 1 1 calc R U . . .
C6E C 0.2817(3) 0.1331(3) 0.36180(19) 0.0339(11) Uani 1 1 d . . . . .
H6E H 0.3264 0.1078 0.3708 0.041 Uiso 1 1 calc R U . . .
C7B C 0.4227(3) 0.7338(4) 0.45559(19) 0.0469(15) Uani 1 1 d . . . . .
H7B H 0.4739 0.7376 0.4651 0.056 Uiso 1 1 calc R U . . .
C18D C 0.6628(3) 0.6216(4) 0.3144(2) 0.0430(13) Uani 1 1 d . . . . .
H18D H 0.7145 0.6351 0.3115 0.052 Uiso 1 1 calc R U . . .
C9D C 0.2039(3) 0.2495(3) 0.46092(17) 0.0316(10) Uani 1 1 d . . . . .
H9D H 0.2408 0.2178 0.4741 0.038 Uiso 1 1 calc R U . . .
C19D C 0.6441(3) 0.5577(3) 0.3373(2) 0.0381(12) Uani 1 1 d . . . . .
H19D H 0.6818 0.5262 0.3498 0.046 Uiso 1 1 calc R U . . .
Cl2 Cl 0.47017(6) 0.20932(7) 0.41028(4) 0.0334(3) Uani 1 1 d . . . . .
O6 O 0.5400(3) 0.2260(5) 0.4319(2) 0.092(2) Uani 1 1 d . . . . .
O7 O 0.4848(3) 0.1576(3) 0.3745(2) 0.0622(14) Uani 1 1 d . . . . .
O5 O 0.4415(3) 0.2761(3) 0.39080(18) 0.0538(12) Uani 1 1 d . . . . .
O8 O 0.4147(3) 0.1804(3) 0.44054(19) 0.0703(16) Uani 1 1 d . . . . .
Cl1 Cl 0.02961(7) 0.81663(7) 0.41043(4) 0.0345(3) Uani 1 1 d . . . . .
O1 O 0.0517(3) 0.7483(3) 0.3901(2) 0.0609(13) Uani 1 1 d . . . . .
O3 O 0.0182(3) 0.8711(3) 0.37555(19) 0.0563(12) Uani 1 1 d . . . . .
O4 O -0.0398(3) 0.8062(5) 0.4331(2) 0.087(2) Uani 1 1 d . . . . .
O2 O 0.0891(3) 0.8389(4) 0.44009(19) 0.0696(16) Uani 1 1 d . . . . .
C18B C -0.1657(3) 0.4081(4) 0.3124(2) 0.0452(14) Uani 1 1 d . . . . .
H18B H -0.2174 0.3947 0.3091 0.054 Uiso 1 1 calc R U . . .
C12A C 0.4118(2) 0.5293(2) 0.18222(15) 0.0226(8) Uani 1 1 d . . . . .
H12G H 0.3776 0.4998 0.1626 0.027 Uiso 1 1 calc R U . . .
H12H H 0.4471 0.5570 0.1623 0.027 Uiso 1 1 calc R U . . .
C10A C 0.2828(3) 0.7047(3) 0.12061(17) 0.0322(11) Uani 1 1 d . . . . .
C8A C 0.2060(4) 0.7807(4) 0.0743(2) 0.0557(18) Uani 1 1 d . . . . .
H8A H 0.1999 0.8129 0.0490 0.067 Uiso 1 1 calc R U . . .
C9A C 0.2767(4) 0.7517(4) 0.0839(2) 0.0505(17) Uani 1 1 d . . . . .
H9A H 0.3195 0.7638 0.0658 0.061 Uiso 1 1 calc R U . . .
C19B C -0.1474(3) 0.4704(4) 0.3369(2) 0.0403(13) Uani 1 1 d . . . . .
H19B H -0.1854 0.5005 0.3505 0.048 Uiso 1 1 calc R U . . .
C22A C 0.5854(3) 0.5376(3) 0.20351(19) 0.0335(11) Uani 1 1 d . . . . .
H22G H 0.5595 0.5725 0.1832 0.050 Uiso 1 1 calc R U . . .
H22H H 0.6269 0.5134 0.1872 0.050 Uiso 1 1 calc R U . . .
H22I H 0.6057 0.5648 0.2296 0.050 Uiso 1 1 calc R U . . .
Cl10 Cl -0.07666(13) 0.43871(13) 0.46581(8) 0.0764(6) Uani 1 1 d . . . . .
Cl5 Cl 0.44569(12) 0.35984(12) 0.49852(6) 0.0692(5) Uani 1 1 d . . . . .
C15A C 0.4835(2) 0.3836(3) 0.25426(15) 0.0233(8) Uani 1 1 d . . . . .
C22C C -0.0868(3) 0.4946(3) 0.20106(18) 0.0333(11) Uani 1 1 d . . . . .
H22J H -0.0600 0.4609 0.1804 0.050 Uiso 1 1 calc R U . . .
H22K H -0.1280 0.5193 0.1847 0.050 Uiso 1 1 calc R U . . .
H22L H -0.1076 0.4661 0.2265 0.050 Uiso 1 1 calc R U . . .
Cl7 Cl 0.22942(17) 0.5003(2) 0.47840(9) 0.1114(11) Uani 1 1 d . . . . .
Cl4 Cl 0.6106(2) 0.58040(13) 0.45805(8) 0.1037(10) Uani 1 1 d . . . . .
Cl6 Cl 0.42201(14) 0.50916(14) 0.53361(13) 0.1055(10) Uani 1 1 d . . . . .
Cl9 Cl 0.02172(12) 0.55716(14) 0.50137(8) 0.0766(6) Uani 1 1 d . . . . .
Cl3 Cl 0.7166(2) 0.4788(3) 0.50124(12) 0.1404(15) Uani 1 1 d . . . . .
Cl8 Cl 0.2169(3) 0.4815(2) 0.57674(13) 0.1496(18) Uani 1 1 d . . . . .
C3 C 0.2218(5) 0.5408(5) 0.5318(3) 0.075(2) Uani 1 1 d . . . . .
H3B H 0.2659 0.5739 0.5363 0.090 Uiso 1 1 calc R U . . .
H3A H 0.1759 0.5725 0.5321 0.090 Uiso 1 1 calc R U . . .
C2 C 0.4035(5) 0.4140(5) 0.5401(3) 0.067(2) Uani 1 1 d . . . . .
H2E H 0.4220 0.3977 0.5702 0.080 Uiso 1 1 calc R U . . .
H2F H 0.3481 0.4059 0.5392 0.080 Uiso 1 1 calc R U . . .
C4 C -0.0052(6) 0.4624(5) 0.5068(3) 0.070(2) Uani 1 1 d . . . . .
H4A H -0.0250 0.4534 0.5377 0.084 Uiso 1 1 calc R U . . .
H4B H 0.0396 0.4302 0.5023 0.084 Uiso 1 1 calc R U . . .
C1 C 0.6265(6) 0.5185(5) 0.5028(3) 0.080(3) Uani 1 1 d . . . . .
H1A H 0.6202 0.5453 0.5319 0.096 Uiso 1 1 calc R U . . .
H1B H 0.5881 0.4785 0.5017 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mn2 3.0694(9) . ?
Mn1 O1C 2.219(3) . ?
Mn1 O1B 2.186(3) . ?
Mn1 N4A 2.158(4) . ?
Mn1 O1A 2.368(3) . ?
Mn1 O1F 2.227(3) . ?
Mn1 N14C 2.204(4) . ?
Mn2 O1D 2.183(3) . ?
Mn2 O1B 2.302(3) . ?
Mn2 N14D 2.168(4) . ?
Mn2 O1A 2.194(3) . ?
Mn2 O2F 2.172(3) . ?
Mn2 N4B 2.228(4) . ?
Mn3 Mn4 3.0748(9) . ?
Mn3 O1D 2.310(3) . ?
Mn3 O1C 2.198(3) . ?
Mn3 O1B 2.189(3) . ?
Mn3 O2E 2.177(3) . ?
Mn3 N14B 2.166(4) . ?
Mn3 N4D 2.219(4) . ?
Mn4 O1D 2.189(3) . ?
Mn4 O1C 2.376(3) . ?
Mn4 O1E 2.220(3) . ?
Mn4 N14A 2.202(4) . ?
Mn4 O1A 2.216(3) . ?
Mn4 N4C 2.160(4) . ?
O1D C2D 1.409(5) . ?
O1C C2C 1.395(5) . ?
O1B C2B 1.402(5) . ?
O1E C3E 1.260(6) . ?
O2E C3E 1.263(6) . ?
N4A C3A 1.319(5) . ?
N4A C5A 1.390(6) . ?
N14D C13D 1.328(6) . ?
N14D C15D 1.388(5) . ?
N14A C13A 1.325(6) . ?
N14A C15A 1.395(6) . ?
N14B C13B 1.322(6) . ?
N14B C15B 1.395(6) . ?
O1A C2A 1.393(5) . ?
O1F C3F 1.256(6) . ?
O2F C3F 1.266(6) . ?
N14C C13C 1.323(6) . ?
N14C C15C 1.392(6) . ?
N11A C3A 1.355(6) . ?
N11A C10A 1.391(6) . ?
N11C C3C 1.360(6) . ?
N11C C10C 1.384(6) . ?
C3C N4C 1.317(6) . ?
C3C C2C 1.507(6) . ?
N4D C5D 1.400(6) . ?
N4D C3D 1.317(6) . ?
N11B C10B 1.384(6) . ?
N11B C3B 1.357(6) . ?
N10E O11E 1.217(6) . ?
N10E C8E 1.465(6) . ?
N10E O12E 1.224(6) . ?
C13A N21A 1.367(5) . ?
C13A C12A 1.486(6) . ?
C5B N4B 1.403(6) . ?
C5B C10B 1.407(7) . ?
C5B C6B 1.389(7) . ?
C4F C5F 1.393(7) . ?
C4F C9F 1.396(7) . ?
C4F C3F 1.508(6) . ?
N21B C13B 1.358(6) . ?
N21B C20B 1.380(7) . ?
N21B C22B 1.462(7) . ?
C3E C4E 1.501(6) . ?
C16C C17C 1.375(7) . ?
C16C C15C 1.395(7) . ?
N4C C5C 1.394(6) . ?
C3A C2A 1.514(6) . ?
C5F C6F 1.395(7) . ?
N11D C3D 1.354(6) . ?
N11D C10D 1.388(6) . ?
C2D C3D 1.515(6) . ?
C2D C12D 1.548(6) . ?
C4E C5E 1.398(7) . ?
C4E C9E 1.393(6) . ?
C13C C12C 1.477(6) . ?
C13C N21C 1.369(5) . ?
C13B C12B 1.495(6) . ?
C16A C17A 1.380(7) . ?
C16A C15A 1.395(7) . ?
C13D N21D 1.359(5) . ?
C13D C12D 1.491(6) . ?
C15D C20D 1.409(7) . ?
C15D C16D 1.394(7) . ?
C19C C18C 1.376(8) . ?
C19C C20C 1.399(6) . ?
N21D C22D 1.465(6) . ?
N21D C20D 1.387(6) . ?
N4B C3B 1.322(6) . ?
C20B C15B 1.390(7) . ?
C20B C19B 1.408(7) . ?
C9F C8F 1.384(7) . ?
C2B C12B 1.546(6) . ?
C2B C3B 1.516(6) . ?
C12C C2C 1.557(6) . ?
C2A C12A 1.550(6) . ?
O11F N10F 1.205(7) . ?
N10F C8F 1.471(7) . ?
N10F O12F 1.237(7) . ?
C8F C7F 1.386(7) . ?
C5D C10D 1.398(7) . ?
C5D C6D 1.398(6) . ?
C10B C9B 1.394(7) . ?
C20D C19D 1.398(6) . ?
C7D C8D 1.397(8) . ?
C7D C6D 1.381(7) . ?
C5A C6A 1.394(7) . ?
C5A C10A 1.404(7) . ?
C8E C9E 1.387(7) . ?
C8E C7E 1.384(7) . ?
C16B C15B 1.395(7) . ?
C16B C17B 1.387(7) . ?
C5C C6C 1.392(7) . ?
C5C C10C 1.399(7) . ?
C18A C19A 1.378(8) . ?
C18A C17A 1.401(8) . ?
C6C C7C 1.382(8) . ?
C17D C16D 1.381(7) . ?
C17D C18D 1.408(9) . ?
C8D C9D 1.391(7) . ?
C6F C7F 1.380(7) . ?
C17B C18B 1.408(9) . ?
N21C C20C 1.382(6) . ?
N21C C22C 1.453(6) . ?
C8B C9B 1.382(8) . ?
C8B C7B 1.395(10) . ?
C18C C17C 1.404(8) . ?
C20A C19A 1.401(6) . ?
C20A N21A 1.384(6) . ?
C20A C15A 1.398(6) . ?
C7C C8C 1.392(9) . ?
C10D C9D 1.386(7) . ?
C6A C7A 1.388(8) . ?
C15C C20C 1.397(6) . ?
C5E C6E 1.386(7) . ?
N21A C22A 1.447(6) . ?
C7A C8A 1.404(9) . ?
C6B C7B 1.382(9) . ?
C7E C6E 1.378(7) . ?
C8C C9C 1.396(9) . ?
C10C C9C 1.396(7) . ?
C18D C19D 1.373(9) . ?
Cl2 O6 1.421(5) . ?
Cl2 O7 1.430(5) . ?
Cl2 O5 1.424(5) . ?
Cl2 O8 1.424(5) . ?
Cl1 O1 1.423(5) . ?
Cl1 O3 1.434(5) . ?
Cl1 O4 1.409(5) . ?
Cl1 O2 1.425(5) . ?
C18B C19B 1.371(9) . ?
C10A C9A 1.378(8) . ?
C8A C9A 1.383(9) . ?
Cl10 C4 1.798(9) . ?
Cl5 C2 1.733(8) . ?
Cl7 C3 1.741(8) . ?
Cl4 C1 1.750(9) . ?
Cl6 C2 1.753(9) . ?
Cl9 C4 1.777(9) . ?
Cl3 C1 1.744(11) . ?
Cl8 C3 1.702(11) . ?

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
O1C Mn1 Mn2 89.78(8) . . ?
O1C Mn1 O1A 74.11(10) . . ?
O1C Mn1 O1F 162.61(12) . . ?
O1B Mn1 Mn2 48.45(7) . . ?
O1B Mn1 O1C 79.06(11) . . ?
O1B Mn1 O1A 87.70(10) . . ?
O1B Mn1 O1F 83.63(12) . . ?
O1B Mn1 N14C 100.80(12) . . ?
N4A Mn1 Mn2 108.56(10) . . ?
N4A Mn1 O1C 107.66(13) . . ?
N4A Mn1 O1B 156.74(12) . . ?
N4A Mn1 O1A 73.40(12) . . ?
N4A Mn1 O1F 88.96(14) . . ?
N4A Mn1 N14C 101.85(14) . . ?
O1A Mn1 Mn2 45.36(7) . . ?
O1F Mn1 Mn2 79.85(9) . . ?
O1F Mn1 O1A 106.98(12) . . ?
N14C Mn1 Mn2 149.11(10) . . ?
N14C Mn1 O1C 86.09(13) . . ?
N14C Mn1 O1A 156.65(13) . . ?
N14C Mn1 O1F 95.63(14) . . ?
O1D Mn2 Mn1 92.59(8) . . ?
O1D Mn2 O1B 77.48(11) . . ?
O1D Mn2 O1A 79.20(11) . . ?
O1D Mn2 N4B 109.57(13) . . ?
O1B Mn2 Mn1 45.28(7) . . ?
N14D Mn2 Mn1 153.79(10) . . ?
N14D Mn2 O1D 89.16(13) . . ?
N14D Mn2 O1B 158.61(13) . . ?
N14D Mn2 O1A 104.82(13) . . ?
N14D Mn2 O2F 101.85(14) . . ?
N14D Mn2 N4B 95.70(14) . . ?
O1A Mn2 Mn1 50.15(8) . . ?
O1A Mn2 O1B 89.17(10) . . ?
O1A Mn2 N4B 157.94(13) . . ?
O2F Mn2 Mn1 70.50(10) . . ?
O2F Mn2 O1D 160.61(12) . . ?
O2F Mn2 O1B 95.86(12) . . ?
O2F Mn2 O1A 82.55(12) . . ?
O2F Mn2 N4B 85.43(14) . . ?
N4B Mn2 Mn1 108.25(10) . . ?
N4B Mn2 O1B 73.71(12) . . ?
O1D Mn3 Mn4 45.26(7) . . ?
O1C Mn3 Mn4 50.27(7) . . ?
O1C Mn3 O1D 89.26(10) . . ?
O1C Mn3 N4D 157.32(13) . . ?
O1B Mn3 Mn4 92.54(8) . . ?
O1B Mn3 O1D 77.18(11) . . ?
O1B Mn3 O1C 79.44(11) . . ?
O1B Mn3 N4D 110.05(13) . . ?
O2E Mn3 Mn4 70.50(9) . . ?
O2E Mn3 O1D 95.88(12) . . ?
O2E Mn3 O1C 82.54(12) . . ?
O2E Mn3 O1B 160.73(12) . . ?
O2E Mn3 N4D 84.55(13) . . ?
N14B Mn3 Mn4 153.74(10) . . ?
N14B Mn3 O1D 158.16(13) . . ?
N14B Mn3 O1C 104.43(13) . . ?
N14B Mn3 O1B 88.51(13) . . ?
N14B Mn3 O2E 102.63(14) . . ?
N14B Mn3 N4D 96.54(14) . . ?
N4D Mn3 Mn4 107.65(10) . . ?
N4D Mn3 O1D 73.58(12) . . ?
O1D Mn4 Mn3 48.56(7) . . ?
O1D Mn4 O1C 87.79(10) . . ?
O1D Mn4 O1E 83.50(12) . . ?
O1D Mn4 N14A 100.54(13) . . ?
O1D Mn4 O1A 78.60(11) . . ?
O1C Mn4 Mn3 45.34(7) . . ?
O1E Mn4 Mn3 79.66(9) . . ?
O1E Mn4 O1C 106.84(12) . . ?
N14A Mn4 Mn3 148.93(10) . . ?
N14A Mn4 O1C 157.05(13) . . ?
N14A Mn4 O1E 95.40(14) . . ?
N14A Mn4 O1A 86.64(13) . . ?
O1A Mn4 Mn3 89.38(8) . . ?
O1A Mn4 O1C 73.99(11) . . ?
O1A Mn4 O1E 162.05(12) . . ?
N4C Mn4 Mn3 108.60(10) . . ?
N4C Mn4 O1D 156.93(12) . . ?
N4C Mn4 O1C 73.32(12) . . ?
N4C Mn4 O1E 89.32(14) . . ?
N4C Mn4 N14A 101.95(14) . . ?
N4C Mn4 O1A 107.75(13) . . ?
Mn2 O1D Mn3 102.36(12) . . ?
Mn2 O1D Mn4 101.66(12) . . ?
Mn4 O1D Mn3 86.18(10) . . ?
C2D O1D Mn2 121.1(2) . . ?
C2D O1D Mn3 116.3(2) . . ?
C2D O1D Mn4 122.5(2) . . ?
Mn1 O1C Mn4 105.41(11) . . ?
Mn3 O1C Mn1 100.04(12) . . ?
Mn3 O1C Mn4 84.38(10) . . ?
C2C O1C Mn1 123.5(3) . . ?
C2C O1C Mn3 122.7(2) . . ?
C2C O1C Mn4 113.3(2) . . ?
Mn1 O1B Mn2 86.27(10) . . ?
Mn1 O1B Mn3 101.36(12) . . ?
Mn3 O1B Mn2 102.44(12) . . ?
C2B O1B Mn1 122.0(2) . . ?
C2B O1B Mn2 116.4(2) . . ?
C2B O1B Mn3 121.6(2) . . ?
C3E O1E Mn4 115.8(3) . . ?
C3E O2E Mn3 118.6(3) . . ?
C3A N4A Mn1 117.4(3) . . ?
C3A N4A C5A 105.8(4) . . ?
C5A N4A Mn1 135.6(3) . . ?
C13D N14D Mn2 116.4(3) . . ?
C13D N14D C15D 106.3(4) . . ?
C15D N14D Mn2 136.9(3) . . ?
C13A N14A Mn4 116.0(3) . . ?
C13A N14A C15A 105.6(4) . . ?
C15A N14A Mn4 133.2(3) . . ?
C13B N14B Mn3 117.4(3) . . ?
C13B N14B C15B 106.0(4) . . ?
C15B N14B Mn3 136.4(3) . . ?
Mn2 O1A Mn1 84.49(10) . . ?
Mn2 O1A Mn4 100.44(12) . . ?
Mn4 O1A Mn1 105.79(11) . . ?
C2A O1A Mn1 113.6(2) . . ?
C2A O1A Mn2 122.5(2) . . ?
C2A O1A Mn4 122.8(3) . . ?
C3F O1F Mn1 115.4(3) . . ?
C3F O2F Mn2 119.0(3) . . ?
C13C N14C Mn1 115.7(3) . . ?
C13C N14C C15C 105.8(3) . . ?
C15C N14C Mn1 133.2(3) . . ?
C3A N11A C10A 107.7(4) . . ?
C3C N11C C10C 108.0(4) . . ?
N11C C3C C2C 125.3(4) . . ?
N4C C3C N11C 111.7(4) . . ?
N4C C3C C2C 123.0(4) . . ?
C5D N4D Mn3 135.1(3) . . ?
C3D N4D Mn3 114.2(3) . . ?
C3D N4D C5D 105.1(4) . . ?
C3B N11B C10B 107.9(4) . . ?
O11E N10E C8E 119.0(4) . . ?
O11E N10E O12E 122.9(5) . . ?
O12E N10E C8E 118.1(4) . . ?
N14A C13A N21A 112.5(4) . . ?
N14A C13A C12A 122.1(4) . . ?
N21A C13A C12A 125.4(4) . . ?
N4B C5B C10B 108.8(4) . . ?
C6B C5B N4B 130.9(5) . . ?
C6B C5B C10B 120.3(5) . . ?
C5F C4F C9F 119.9(4) . . ?
C5F C4F C3F 120.5(4) . . ?
C9F C4F C3F 119.4(4) . . ?
C13B N21B C20B 106.4(4) . . ?
C13B N21B C22B 128.9(4) . . ?
C20B N21B C22B 124.7(4) . . ?
O1E C3E O2E 124.9(4) . . ?
O1E C3E C4E 117.9(4) . . ?
O2E C3E C4E 117.1(4) . . ?
C17C C16C C15C 116.9(5) . . ?
C3C N4C Mn4 117.0(3) . . ?
C3C N4C C5C 106.2(4) . . ?
C5C N4C Mn4 135.5(3) . . ?
N4A C3A N11A 112.3(4) . . ?
N4A C3A C2A 122.3(4) . . ?
N11A C3A C2A 125.3(4) . . ?
C4F C5F C6F 120.3(5) . . ?
C3D N11D C10D 107.3(4) . . ?
O1D C2D C3D 109.2(3) . . ?
O1D C2D C12D 113.6(4) . . ?
C3D C2D C12D 107.0(3) . . ?
C5E C4E C3E 121.1(4) . . ?
C9E C4E C3E 119.1(4) . . ?
C9E C4E C5E 119.6(4) . . ?
N14C C13C C12C 122.6(4) . . ?
N14C C13C N21C 112.2(4) . . ?
N21C C13C C12C 125.2(4) . . ?
N14B C13B N21B 112.4(4) . . ?
N14B C13B C12B 122.2(4) . . ?
N21B C13B C12B 125.0(4) . . ?
C17A C16A C15A 117.3(4) . . ?
N14D C13D N21D 112.3(4) . . ?
N14D C13D C12D 122.5(4) . . ?
N21D C13D C12D 124.9(4) . . ?
N14D C15D C20D 108.4(4) . . ?
N14D C15D C16D 130.9(4) . . ?
C16D C15D C20D 120.7(4) . . ?
C18C C19C C20C 116.4(5) . . ?
C13D N21D C22D 127.2(4) . . ?
C13D N21D C20D 106.9(4) . . ?
C20D N21D C22D 125.9(4) . . ?
C5B N4B Mn2 134.2(3) . . ?
C3B N4B Mn2 112.7(3) . . ?
C3B N4B C5B 105.7(4) . . ?
N21B C20B C15B 107.0(4) . . ?
N21B C20B C19B 131.7(5) . . ?
C15B C20B C19B 121.2(5) . . ?
C8F C9F C4F 118.0(4) . . ?
O1B C2B C12B 113.7(3) . . ?
O1B C2B C3B 109.1(3) . . ?
C3B C2B C12B 107.1(3) . . ?
C13C C12C C2C 112.1(4) . . ?
O1F C3F O2F 125.2(4) . . ?
O1F C3F C4F 118.3(4) . . ?
O2F C3F C4F 116.5(4) . . ?
O1A C2A C3A 110.2(3) . . ?
O1A C2A C12A 112.8(3) . . ?
C3A C2A C12A 108.4(3) . . ?
O11F N10F C8F 119.1(5) . . ?
O11F N10F O12F 123.7(5) . . ?
O12F N10F C8F 117.1(5) . . ?
C9F C8F N10F 118.1(5) . . ?
C9F C8F C7F 123.0(5) . . ?
C7F C8F N10F 118.9(5) . . ?
C10D C5D N4D 109.5(4) . . ?
C6D C5D N4D 130.6(4) . . ?
C6D C5D C10D 119.9(4) . . ?
N11B C10B C5B 105.3(4) . . ?
N11B C10B C9B 131.8(5) . . ?
C9B C10B C5B 122.9(5) . . ?
N21D C20D C15D 106.1(4) . . ?
N21D C20D C19D 132.1(5) . . ?
C19D C20D C15D 121.6(5) . . ?
C6D C7D C8D 121.5(5) . . ?
N4D C3D N11D 113.0(4) . . ?
N4D C3D C2D 123.1(4) . . ?
N11D C3D C2D 123.9(4) . . ?
N4A C5A C6A 129.8(4) . . ?
N4A C5A C10A 109.5(4) . . ?
C6A C5A C10A 120.8(4) . . ?
C13B C12B C2B 115.1(4) . . ?
C9E C8E N10E 118.9(4) . . ?
C7E C8E N10E 118.4(4) . . ?
C7E C8E C9E 122.8(4) . . ?
C17B C16B C15B 117.0(5) . . ?
N4C C5C C10C 109.1(4) . . ?
C6C C5C N4C 129.9(5) . . ?
C6C C5C C10C 121.0(4) . . ?
C19A C18A C17A 121.7(5) . . ?
C7C C6C C5C 117.0(5) . . ?
C16D C17D C18D 121.8(5) . . ?
C9D C8D C7D 122.0(5) . . ?
C20B C15B N14B 108.1(4) . . ?
C20B C15B C16B 121.6(4) . . ?
C16B C15B N14B 130.2(4) . . ?
C7F C6F C5F 120.4(5) . . ?
C16B C17B C18B 121.4(5) . . ?
C13C N21C C20C 106.9(4) . . ?
C13C N21C C22C 128.2(4) . . ?
C20C N21C C22C 125.0(4) . . ?
C9B C8B C7B 122.2(5) . . ?
C19C C18C C17C 121.4(5) . . ?
N21A C20A C19A 131.9(4) . . ?
N21A C20A C15A 106.1(4) . . ?
C15A C20A C19A 121.9(5) . . ?
C6C C7C C8C 121.9(6) . . ?
C13D C12D C2D 114.9(4) . . ?
C16C C17C C18C 122.3(5) . . ?
N11B C3B C2B 124.4(4) . . ?
N4B C3B N11B 112.3(4) . . ?
N4B C3B C2B 123.3(4) . . ?
N11D C10D C5D 105.2(4) . . ?
N11D C10D C9D 131.5(5) . . ?
C9D C10D C5D 123.3(4) . . ?
C7D C6D C5D 117.5(5) . . ?
C7A C6A C5A 117.1(5) . . ?
N14C C15C C16C 130.2(4) . . ?
N14C C15C C20C 109.0(4) . . ?
C16C C15C C20C 120.7(4) . . ?
C6F C7F C8F 118.2(4) . . ?
O1C C2C C3C 110.1(3) . . ?
O1C C2C C12C 112.0(4) . . ?
C3C C2C C12C 108.3(3) . . ?
C6E C5E C4E 120.8(4) . . ?
C17D C16D C15D 117.2(5) . . ?
C18A C19A C20A 116.7(5) . . ?
N21C C20C C19C 131.7(4) . . ?
N21C C20C C15C 106.0(4) . . ?
C15C C20C C19C 122.2(4) . . ?
C13A N21A C20A 106.8(4) . . ?
C13A N21A C22A 128.6(4) . . ?
C20A N21A C22A 124.6(4) . . ?
C6A C7A C8A 121.7(5) . . ?
C16A C17A C18A 121.7(5) . . ?
C7B C6B C5B 117.1(5) . . ?
C8E C9E C4E 118.0(4) . . ?
C6E C7E C8E 118.7(5) . . ?
C8B C9B C10B 115.5(5) . . ?
C7C C8C C9C 122.2(5) . . ?
N11C C10C C5C 105.1(4) . . ?
N11C C10C C9C 132.5(5) . . ?
C9C C10C C5C 122.4(5) . . ?
C10C C9C C8C 115.5(5) . . ?
C7E C6E C5E 120.0(5) . . ?
C6B C7B C8B 122.0(5) . . ?
C19D C18D C17D 121.5(5) . . ?
C10D C9D C8D 115.7(5) . . ?
C18D C19D C20D 117.1(5) . . ?
O6 Cl2 O7 108.1(4) . . ?
O6 Cl2 O5 108.2(4) . . ?
O6 Cl2 O8 113.2(4) . . ?
O5 Cl2 O7 108.4(3) . . ?
O8 Cl2 O7 110.4(3) . . ?
O8 Cl2 O5 108.4(3) . . ?
O1 Cl1 O3 109.0(3) . . ?
O1 Cl1 O2 107.4(3) . . ?
O4 Cl1 O1 108.9(4) . . ?
O4 Cl1 O3 108.0(3) . . ?
O4 Cl1 O2 112.8(4) . . ?
O2 Cl1 O3 110.6(3) . . ?
C19B C18B C17B 121.7(5) . . ?
C13A C12A C2A 112.9(4) . . ?
N11A C10A C5A 104.8(4) . . ?
C9A C10A N11A 133.3(5) . . ?
C9A C10A C5A 121.9(5) . . ?
C9A C8A C7A 121.0(5) . . ?
C10A C9A C8A 117.5(5) . . ?
C18B C19B C20B 117.1(5) . . ?
N14A C15A C20A 109.0(4) . . ?
C16A C15A N14A 130.2(4) . . ?
C16A C15A C20A 120.7(4) . . ?
Cl8 C3 Cl7 116.4(6) . . ?
Cl5 C2 Cl6 113.1(5) . . ?
Cl9 C4 Cl10 110.8(5) . . ?
Cl3 C1 Cl4 112.7(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11D H11D O5 0.85(3) 2.11(4) 2.851(6) 145(5) .

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -1 0 0.0959 -1.0001 -1.0003 -0.0002 -0.0955 -0.0629 0.0432
1 1 0 0.0959 1.0001 1.0003 0.0002 0.0955 0.0629 -0.0432
-1 1 0 0.0675 -0.9997 1.0004 -0.0000 0.0646 -0.1037 -0.0023
1 -1 0 0.0675 0.9997 -1.0004 0.0000 -0.0646 0.1037 0.0023
0 0 -1 0.0359 0.0009 0.0004 -0.9994 0.0162 0.0090 0.0488
0 0 1 0.0229 -0.0009 -0.0004 0.9994 -0.0162 -0.0090 -0.0488

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1003583'
