# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shi_2586_sime
_database_code_depnum_ccdc_archive 'CCDC 1482905'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_audit_creation_date             2015-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H50 Ca2 Mn2 N8 O10, 4(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C44 H56 Ca2 Cl4 Mn2 N10 O26'
_chemical_formula_weight         1472.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N6 O18 Cl1 Mn2 Ca1'
_chemical_oxdiff_usercomment     'OEC_19 rep._2435'
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'
Ca Ca 0.2262 0.3064 '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'
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'

_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                   27.6073(11)
_cell_length_b                   14.4511(5)
_cell_length_c                   16.2615(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.253(4)
_cell_angle_gamma                90.00
_cell_volume                     6435.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3439
_cell_measurement_temperature    260.00(14)
_cell_measurement_theta_max      24.9160
_cell_measurement_theta_min      1.6030
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12656
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.59
_diffrn_ambient_temperature      260.00(14)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   15.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1690  -99.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6690   19.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6690  -19.0000  -60.0000 108
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0231672000
_diffrn_orient_matrix_UB_12      -0.0160789000
_diffrn_orient_matrix_UB_13      0.0082965000
_diffrn_orient_matrix_UB_21      -0.0079675000
_diffrn_orient_matrix_UB_22      -0.0019354000
_diffrn_orient_matrix_UB_23      -0.0431847000
_diffrn_orient_matrix_UB_31      0.0083403000
_diffrn_orient_matrix_UB_32      -0.0463528000
_diffrn_orient_matrix_UB_33      -0.0010270000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3994
_reflns_number_total             5681
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0952P)²+19.9101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2020
_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. 
;
_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, All O(H,H) groups
2. Restrained distances
 Cl3-O8 \\sim Cl3-O9 \\sim Cl3-O11X \\sim Cl3-O11 \\sim Cl3-O10
 with sigma of 0.01
 Cl3-O8 \\sim Cl3-O11X \\sim Cl3-O11 \\sim Cl3-O10 \\sim Cl3-O9 \\sim Cl2-O5X
\\sim Cl2-O5 \\sim Cl2-O6 ~
 Cl2-O4X \\sim Cl2-O4 \\sim Cl2-O7 \\sim Cl2-O7X \\sim Cl2-O6X \\sim Cl1-O13X
\\sim Cl1-O14 \\sim Cl1-O13 ~
 Cl1-O12 \\sim Cl1-O12X \\sim Cl1-O15
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(O12) = Uiso(O13) = Uiso(O15) = Uiso(O14) = Uiso(O12X) = Uiso(O13X)
Uiso(O10) = Uiso(O11) = Uiso(O11X) = Uiso(O8) = Uiso(O9)
Uiso(O5X) = Uiso(O4X) = Uiso(O4) = Uiso(O5) = Uiso(O7) = Uiso(O7X) = Uiso(O6X)
4. Others
 Fixed Sof: O5(0.5) O5X(0.35) O6X(0.25) O7(0.5) O7X(0.5) O4(0.5) O4X(0.4)
 O13X(0.25) O15(0.3) O12X(0.3) O14(0.3) O12(0.6) O13(0.25) O10(0.4) O8(0.4)
 O11(0.4) O9(0.4) O11X(0.4)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.22074(3) 0.71390(5) 0.41139(4) 0.0263(2) Uani 1 d . . 1 . . .
Ca1 Ca 0.34518(4) 0.70877(6) 0.43211(6) 0.0284(3) Uani 1 d . . 1 . . .
O1 O 0.27296(12) 0.8038(2) 0.4478(2) 0.0289(8) Uani 1 d . . 1 . . .
O1W O 0.36933(15) 0.5544(3) 0.4599(3) 0.0523(11) Uani 1 d . . 1 . . .
H1WA H 0.4003 0.5521 0.4733 0.078 Uiso 1 d . . 1 R . .
H1WB H 0.3553 0.5330 0.5000 0.078 Uiso 1 d . . 1 R . .
O2 O 0.16738(12) 0.7877(2) 0.4288(2) 0.0307(8) Uani 1 d . . 1 . . .
O2W O 0.37396(17) 0.6800(4) 0.3048(3) 0.0688(14) Uani 1 d . . 1 . . .
H2WA H 0.4054 0.6843 0.3107 0.103 Uiso 1 d . . 1 R . .
H2WB H 0.3658 0.6255 0.2860 0.103 Uiso 1 d . . 1 R . .
O3 O 0.27069(12) 0.6347(2) 0.3886(2) 0.0316(8) Uani 1 d . . 1 . . .
N1 N 0.35458(17) 0.8755(3) 0.3926(3) 0.0424(11) Uani 1 d . . 1 . . .
N2 N 0.19995(15) 0.7674(3) 0.2851(2) 0.0310(9) Uani 1 d . . 1 . . .
N3 N 0.17952(16) 0.5958(3) 0.3873(3) 0.0339(10) Uani 1 d . . 1 . . .
N4 N 0.4350(2) 0.7311(4) 0.4861(3) 0.0556(14) Uani 1 d . . 1 . . .
C1 C 0.3966(3) 0.9100(5) 0.3717(5) 0.0647(19) Uani 1 d . . 1 . . .
H1 H 0.4224 0.8692 0.3694 0.078 Uiso 1 calc . . 1 R . .
C2 C 0.4040(3) 1.0008(5) 0.3535(5) 0.076(2) Uani 1 d . . 1 . . .
H2 H 0.4334 1.0216 0.3383 0.092 Uiso 1 calc . . 1 R . .
C3 C 0.3652(3) 1.0602(5) 0.3590(6) 0.077(2) Uani 1 d . . 1 . . .
H3 H 0.3683 1.1227 0.3471 0.092 Uiso 1 calc . . 1 R . .
C4 C 0.3226(3) 1.0282(4) 0.3814(5) 0.064(2) Uani 1 d . . 1 . . .
H4 H 0.2968 1.0684 0.3861 0.077 Uiso 1 calc . . 1 R . .
C5 C 0.3180(2) 0.9338(4) 0.3974(3) 0.0419(13) Uani 1 d . . 1 . . .
C6 C 0.2700(2) 0.8969(4) 0.4178(3) 0.0391(13) Uani 1 d . . 1 . . .
H6A H 0.2583 0.9363 0.4593 0.047 Uiso 1 calc . . 1 R . .
H6B H 0.2463 0.8996 0.3684 0.047 Uiso 1 calc . . 1 R . .
C7 C 0.2198(2) 0.7505(4) 0.2148(3) 0.0366(12) Uani 1 d . . 1 . . .
H7 H 0.2489 0.7175 0.2182 0.044 Uiso 1 calc . . 1 R . .
C8 C 0.1986(2) 0.7802(4) 0.1385(3) 0.0451(14) Uani 1 d . . 1 . . .
H8 H 0.2131 0.7681 0.0910 0.054 Uiso 1 calc . . 1 R . .
C9 C 0.1552(2) 0.8285(4) 0.1343(4) 0.0509(16) Uani 1 d . . 1 . . .
H9 H 0.1400 0.8492 0.0834 0.061 Uiso 1 calc . . 1 R . .
C10 C 0.1345(2) 0.8461(4) 0.2052(4) 0.0461(14) Uani 1 d . . 1 . . .
H10 H 0.1054 0.8789 0.2029 0.055 Uiso 1 calc . . 1 R . .
C11 C 0.15781(19) 0.8138(3) 0.2802(3) 0.0341(12) Uani 1 d . . 1 . . .
C12 C 0.1389(2) 0.8315(4) 0.3609(3) 0.0410(13) Uani 1 d . . 1 . . .
H12A H 0.1386 0.8977 0.3708 0.049 Uiso 1 calc . . 1 R . .
H12B H 0.1056 0.8094 0.3574 0.049 Uiso 1 calc . . 1 R . .
C13 C 0.1316(2) 0.5847(4) 0.3914(4) 0.0450(14) Uani 1 d . . 1 . . .
H13 H 0.1135 0.6353 0.4053 0.054 Uiso 1 calc . . 1 R . .
C14 C 0.1086(3) 0.5020(5) 0.3759(5) 0.0631(19) Uani 1 d . . 1 . . .
H14 H 0.0753 0.4960 0.3786 0.076 Uiso 1 calc . . 1 R . .
C15 C 0.1363(3) 0.4267(5) 0.3558(5) 0.070(2) Uani 1 d . . 1 . . .
H15 H 0.1217 0.3691 0.3457 0.084 Uiso 1 calc . . 1 R . .
C16 C 0.1847(3) 0.4378(4) 0.3510(4) 0.0588(18) Uani 1 d . . 1 . . .
H16 H 0.2034 0.3877 0.3377 0.071 Uiso 1 calc . . 1 R . .
C17 C 0.2060(2) 0.5236(3) 0.3659(3) 0.0362(12) Uani 1 d . . 1 . . .
C18 C 0.2584(2) 0.5443(4) 0.3601(4) 0.0439(14) Uani 1 d . . 1 . . .
H18A H 0.2788 0.4999 0.3931 0.053 Uiso 1 calc . . 1 R . .
H18B H 0.2647 0.5383 0.3030 0.053 Uiso 1 calc . . 1 R . .
C19 C 0.4753(3) 0.7410(5) 0.4979(4) 0.0573(17) Uani 1 d . . 1 . . .
C20 C 0.5275(3) 0.7541(7) 0.5111(6) 0.096(3) Uani 1 d . . 1 . . .
H20A H 0.5414 0.7334 0.4631 0.144 Uiso 1 calc . . 1 GR . .
H20B H 0.5412 0.7190 0.5586 0.144 Uiso 1 calc . . 1 GR . .
H20C H 0.5347 0.8185 0.5203 0.144 Uiso 1 calc . . 1 GR . .
Cl2 Cl 0.32207(6) 0.62739(11) 0.09649(9) 0.0546(4) Uani 1 d . . 1 D . .
O5 O 0.3202(5) 0.7233(5) 0.1092(7) 0.0833(15) Uiso 0.50 d A . 1 D . .
O5X O 0.2942(6) 0.7099(8) 0.0787(10) 0.0833(15) Uiso 0.35 d A . 1 D . .
O6 O 0.3147(3) 0.5849(5) 0.1732(3) 0.116(2) Uani 1 d A . 1 D . .
O6X O 0.2891(7) 0.5535(11) 0.1000(15) 0.0833(15) Uiso 0.25 d A . 1 D . .
O7 O 0.3640(3) 0.5874(8) 0.0710(7) 0.0833(15) Uiso 0.50 d A . 1 D . .
O7X O 0.3720(3) 0.6483(8) 0.0864(7) 0.0833(15) Uiso 0.50 d A . 1 D . .
O4 O 0.3033(4) 0.5688(7) 0.0298(6) 0.0833(15) Uiso 0.50 d A 1 1 D . .
O4X O 0.2789(4) 0.6138(10) 0.0378(7) 0.0833(15) Uiso 0.40 d A 2 1 D . .
Cl1 Cl 0.5000 0.7704(2) 0.2500 0.0759(8) Uani 1 d . . 2 DS T P
O13X O 0.5363(10) 0.830(2) 0.2916(18) 0.109(3) Uiso 0.25 d . . 1 D . .
O15 O 0.4507(4) 0.7623(18) 0.2125(15) 0.109(3) Uiso 0.30 d . . 1 D . .
O12X O 0.4573(6) 0.7289(16) 0.2736(17) 0.109(3) Uiso 0.30 d B 1 1 D . .
O14 O 0.5182(10) 0.8167(16) 0.3252(9) 0.109(3) Uiso 0.30 d . 1 1 D . .
O12 O 0.4792(4) 0.7062(7) 0.3033(7) 0.109(3) Uiso 0.60 d B 2 1 D . .
O13 O 0.5040(12) 0.8540(12) 0.2977(16) 0.109(3) Uiso 0.25 d . 2 1 D . .
Cl3 Cl 0.0000 0.71251(18) 0.2500 0.0643(7) Uani 1 d . . 2 DS T P
O10 O 0.0503(3) 0.6880(16) 0.2561(13) 0.132(3) Uiso 0.40 d . . 1 D . .
O8 O -0.0445(5) 0.7061(15) 0.2857(13) 0.132(3) Uiso 0.40 d . 1 1 D . .
O11 O -0.0038(8) 0.6508(12) 0.1805(9) 0.132(3) Uiso 0.40 d . 1 1 D . .
O9 O -0.0020(9) 0.8039(7) 0.2184(10) 0.132(3) Uiso 0.40 d . 2 1 D . .
O11X O -0.0280(7) 0.6801(14) 0.1766(9) 0.132(3) Uiso 0.40 d . 2 1 D . .
N5 N 0.4546(3) 0.4850(5) 0.4049(5) 0.096(2) Uani 1 d . . 1 . . .
C21 C 0.4906(3) 0.4914(5) 0.3825(5) 0.069(2) Uani 1 d . . 1 . . .
C22 C 0.5380(3) 0.4973(8) 0.3540(6) 0.112(3) Uani 1 d . . 1 . . .
H22A H 0.5447 0.4407 0.3268 0.168 Uiso 1 calc . . 1 GR . .
H22B H 0.5625 0.5074 0.4005 0.168 Uiso 1 calc . . 1 GR . .
H22C H 0.5382 0.5479 0.3157 0.168 Uiso 1 calc . . 1 GR . .


_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 Ca1 3.4938(12) 7_566 ?
Mn1 O1 1.975(3) . ?
Mn1 O1 2.289(3) 7_566 ?
Mn1 O2 1.869(3) . ?
Mn1 O3 1.865(3) . ?
Mn1 N2 2.202(4) . ?
Mn1 N3 2.061(4) . ?
Ca1 Mn1 3.4938(12) 7_566 ?
Ca1 O1 2.460(3) . ?
Ca1 O1W 2.356(4) . ?
Ca1 H1WA 2.7634 . ?
Ca1 H1WB 2.7705 . ?
Ca1 O2 2.332(3) 7_566 ?
Ca1 O2W 2.347(4) . ?
Ca1 H2WA 2.7592 . ?
Ca1 H2WB 2.7856 . ?
Ca1 O3 2.347(3) . ?
Ca1 N1 2.516(4) . ?
Ca1 N4 2.543(6) . ?
O1 Mn1 2.289(3) 7_566 ?
O1 C6 1.431(6) . ?
O1W H1WA 0.8558 . ?
O1W H1WB 0.8582 . ?
O2 Ca1 2.332(3) 7_566 ?
O2 C12 1.421(6) . ?
O2W H2WA 0.8621 . ?
O2W H2WB 0.8640 . ?
O3 C18 1.413(6) . ?
N1 C1 1.345(8) . ?
N1 C5 1.324(7) . ?
N2 C7 1.352(6) . ?
N2 C11 1.336(6) . ?
N3 C13 1.342(7) . ?
N3 C17 1.345(6) . ?
N4 C19 1.115(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.366(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(8) . ?
C5 C6 1.504(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.371(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(7) . ?
C11 C12 1.493(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.363(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(8) . ?
C17 C18 1.494(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.443(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cl2 O5 1.403(6) . ?
Cl2 O5X 1.429(7) . ?
Cl2 O6 1.427(5) . ?
Cl2 O6X 1.409(8) . ?
Cl2 O7 1.403(7) . ?
Cl2 O7X 1.442(7) . ?
Cl2 O4 1.421(7) . ?
Cl2 O4X 1.443(7) . ?
Cl1 O13X 1.422(8) 2_655 ?
Cl1 O13X 1.422(8) . ?
Cl1 O15 1.423(8) 2_655 ?
Cl1 O15 1.423(8) . ?
Cl1 O12X 1.419(8) 2_655 ?
Cl1 O12X 1.419(8) . ?
Cl1 O14 1.428(8) . ?
Cl1 O14 1.429(8) 2_655 ?
Cl1 O12 1.439(7) 2_655 ?
Cl1 O12 1.439(7) . ?
Cl1 O13 1.432(8) . ?
Cl1 O13 1.432(8) 2_655 ?
O13X O15 1.04(3) 2_655 ?
O13X O13 1.75(4) 2_655 ?
O15 O13X 1.04(3) 2_655 ?
O15 O14 1.36(3) 2_655 ?
O14 O15 1.36(3) 2_655 ?
O13 O13X 1.75(4) 2_655 ?
O13 O13 1.54(5) 2_655 ?
Cl3 O10 1.424(8) . ?
Cl3 O10 1.424(8) 2 ?
Cl3 O8 1.427(8) . ?
Cl3 O8 1.427(8) 2 ?
Cl3 O11 1.432(8) . ?
Cl3 O11 1.432(8) 2 ?
Cl3 O9 1.416(7) 2 ?
Cl3 O9 1.416(7) . ?
Cl3 O11X 1.418(8) 2 ?
Cl3 O11X 1.418(8) . ?
O10 O8 0.73(3) 2 ?
O10 O11X 1.33(2) 2 ?
O8 O10 0.73(3) 2 ?
O8 O11 1.59(2) 2 ?
O11 O8 1.59(2) 2 ?
O9 O9 1.02(3) 2 ?
O11X O10 1.33(2) 2 ?
N5 C21 1.103(10) . ?
C21 C22 1.444(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
O1 Mn1 Ca1 44.58(8) 7_566 7_566 ?
O1 Mn1 Ca1 89.93(10) . 7_566 ?
O1 Mn1 O1 79.22(13) . 7_566 ?
O1 Mn1 N2 98.23(14) . . ?
O1 Mn1 N3 165.04(16) . . ?
O2 Mn1 Ca1 38.20(10) . 7_566 ?
O2 Mn1 O1 82.76(13) . 7_566 ?
O2 Mn1 O1 97.97(14) . . ?
O2 Mn1 N2 79.81(15) . . ?
O2 Mn1 N3 94.27(16) . . ?
O3 Mn1 Ca1 143.83(11) . 7_566 ?
O3 Mn1 O1 99.54(13) . 7_566 ?
O3 Mn1 O1 86.17(14) . . ?
O3 Mn1 O2 175.61(15) . . ?
O3 Mn1 N2 98.19(15) . . ?
O3 Mn1 N3 81.87(16) . . ?
N2 Mn1 Ca1 117.94(11) . 7_566 ?
N2 Mn1 O1 161.86(14) . 7_566 ?
N3 Mn1 Ca1 94.42(12) . 7_566 ?
N3 Mn1 O1 93.89(14) . 7_566 ?
N3 Mn1 N2 92.36(16) . . ?
Mn1 Ca1 H1WA 114.0 7_566 . ?
Mn1 Ca1 H1WB 92.2 7_566 . ?
Mn1 Ca1 H2WA 168.1 7_566 . ?
Mn1 Ca1 H2WB 160.2 7_566 . ?
O1 Ca1 Mn1 40.76(8) . 7_566 ?
O1 Ca1 H1WA 149.4 . . ?
O1 Ca1 H1WB 120.8 . . ?
O1 Ca1 H2WA 135.6 . . ?
O1 Ca1 H2WB 125.8 . . ?
O1 Ca1 N1 66.62(13) . . ?
O1 Ca1 N4 131.35(15) . . ?
O1W Ca1 Mn1 108.90(11) . 7_566 ?
O1W Ca1 O1 136.21(13) . . ?
O1W Ca1 H1WA 17.0 . . ?
O1W Ca1 H1WB 16.9 . . ?
O1W Ca1 H2WA 80.5 . . ?
O1W Ca1 H2WB 70.8 . . ?
O1W Ca1 N1 156.96(15) . . ?
O1W Ca1 N4 79.27(17) . . ?
H1WA Ca1 H1WB 29.2 . . ?
H1WA Ca1 H2WA 72.9 . . ?
H1WA Ca1 H2WB 71.8 . . ?
H1WB Ca1 H2WA 97.4 . . ?
H1WB Ca1 H2WB 85.6 . . ?
O2 Ca1 Mn1 29.72(8) 7_566 7_566 ?
O2 Ca1 O1 70.46(11) 7_566 . ?
O2 Ca1 O1W 84.69(13) 7_566 . ?
O2 Ca1 H1WA 85.8 7_566 . ?
O2 Ca1 H1WB 69.7 7_566 . ?
O2 Ca1 O2W 165.49(16) 7_566 . ?
O2 Ca1 H2WA 150.9 7_566 . ?
O2 Ca1 H2WB 155.3 7_566 . ?
O2 Ca1 O3 94.04(12) 7_566 . ?
O2 Ca1 N1 105.06(14) 7_566 . ?
O2 Ca1 N4 85.42(15) 7_566 . ?
O2W Ca1 Mn1 164.78(14) . 7_566 ?
O2W Ca1 O1 124.02(16) . . ?
O2W Ca1 O1W 83.24(17) . . ?
O2W Ca1 H1WA 80.3 . . ?
O2W Ca1 H1WB 99.3 . . ?
O2W Ca1 H2WA 17.1 . . ?
O2W Ca1 H2WB 16.7 . . ?
O2W Ca1 N1 83.52(17) . . ?
O2W Ca1 N4 84.45(17) . . ?
H2WA Ca1 H2WB 29.3 . . ?
O3 Ca1 Mn1 81.28(8) . 7_566 ?
O3 Ca1 O1 66.11(11) . . ?
O3 Ca1 O1W 80.90(13) . . ?
O3 Ca1 H1WA 97.7 . . ?
O3 Ca1 H1WB 75.1 . . ?
O3 Ca1 O2W 91.98(14) . . ?
O3 Ca1 H2WA 108.0 . . ?
O3 Ca1 H2WB 79.1 . . ?
O3 Ca1 N1 118.33(14) . . ?
O3 Ca1 N4 160.14(15) . . ?
N1 Ca1 Mn1 87.69(11) . 7_566 ?
N1 Ca1 H1WA 140.9 . . ?
N1 Ca1 H1WB 166.4 . . ?
N1 Ca1 H2WA 81.3 . . ?
N1 Ca1 H2WB 99.0 . . ?
N1 Ca1 N4 80.76(17) . . ?
N4 Ca1 Mn1 106.42(13) . 7_566 ?
N4 Ca1 H1WA 62.4 . . ?
N4 Ca1 H1WB 86.2 . . ?
N4 Ca1 H2WA 67.3 . . ?
N4 Ca1 H2WB 93.1 . . ?
Mn1 O1 Mn1 100.78(13) . 7_566 ?
Mn1 O1 Ca1 99.92(13) . . ?
Mn1 O1 Ca1 94.66(12) 7_566 . ?
C6 O1 Mn1 116.1(3) . 7_566 ?
C6 O1 Mn1 120.5(3) . . ?
C6 O1 Ca1 120.1(3) . . ?
Ca1 O1W H1WA 109.6 . . ?
Ca1 O1W H1WB 110.1 . . ?
H1WA O1W H1WB 109.0 . . ?
Mn1 O2 Ca1 112.07(15) . 7_566 ?
C12 O2 Mn1 120.4(3) . . ?
C12 O2 Ca1 127.5(3) . 7_566 ?
Ca1 O2W H2WA 109.7 . . ?
Ca1 O2W H2WB 111.8 . . ?
H2WA O2W H2WB 108.7 . . ?
Mn1 O3 Ca1 107.57(14) . . ?
C18 O3 Mn1 118.7(3) . . ?
C18 O3 Ca1 133.2(3) . . ?
C1 N1 Ca1 122.6(4) . . ?
C5 N1 Ca1 119.4(4) . . ?
C5 N1 C1 117.8(5) . . ?
C7 N2 Mn1 129.8(3) . . ?
C11 N2 Mn1 110.7(3) . . ?
C11 N2 C7 119.0(4) . . ?
C13 N3 Mn1 127.9(4) . . ?
C13 N3 C17 119.3(5) . . ?
C17 N3 Mn1 112.8(4) . . ?
C19 N4 Ca1 169.8(5) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.5(7) . . ?
C2 C1 H1 117.7 . . ?
C1 C2 H2 121.8 . . ?
C1 C2 C3 116.4(7) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 119.1(5) . . ?
C4 C5 C6 119.3(5) . . ?
O1 C6 C5 113.3(4) . . ?
O1 C6 H6A 108.9 . . ?
O1 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 H7 118.8 . . ?
N2 C7 C8 122.4(5) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.1(5) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(5) . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 121.7(5) . . ?
N2 C11 C12 115.6(4) . . ?
C10 C11 C12 122.7(5) . . ?
O2 C12 C11 112.7(4) . . ?
O2 C12 H12A 109.0 . . ?
O2 C12 H12B 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N3 C13 H13 118.8 . . ?
N3 C13 C14 122.4(6) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.1(6) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(6) . . ?
C17 C16 H16 120.1 . . ?
N3 C17 C16 120.6(5) . . ?
N3 C17 C18 115.0(4) . . ?
C16 C17 C18 124.3(5) . . ?
O3 C18 C17 111.0(4) . . ?
O3 C18 H18A 109.4 . . ?
O3 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N4 C19 C20 178.6(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 Cl2 O5X 34.6(7) . . ?
O5 Cl2 O6 106.5(6) . . ?
O5 Cl2 O6X 135.0(11) . . ?
O5 Cl2 O7X 82.1(7) . . ?
O5 Cl2 O4 133.2(7) . . ?
O5 Cl2 O4X 100.9(8) . . ?
O5X Cl2 O7X 107.5(8) . . ?
O5X Cl2 O4X 66.4(9) . . ?
O6 Cl2 O5X 113.7(8) . . ?
O6 Cl2 O7X 115.7(6) . . ?
O6 Cl2 O4X 108.8(7) . . ?
O6X Cl2 O5X 107.8(12) . . ?
O6X Cl2 O6 58.3(10) . . ?
O6X Cl2 O7X 142.7(10) . . ?
O6X Cl2 O4 53.4(10) . . ?
O6X Cl2 O4X 56.0(10) . . ?
O7 Cl2 O5 119.8(7) . . ?
O7 Cl2 O5X 136.7(8) . . ?
O7 Cl2 O6 107.2(6) . . ?
O7 Cl2 O6X 105.2(10) . . ?
O7 Cl2 O7X 38.3(5) . . ?
O7 Cl2 O4 76.3(7) . . ?
O7 Cl2 O4X 113.1(8) . . ?
O7X Cl2 O4X 132.5(7) . . ?
O4 Cl2 O5X 102.0(8) . . ?
O4 Cl2 O6 109.4(5) . . ?
O4 Cl2 O7X 107.5(7) . . ?
O4 Cl2 O4X 39.1(6) . . ?
O13X Cl1 O13X 106(3) 2_655 . ?
O13X Cl1 O15 146(2) . . ?
O13X Cl1 O15 42.9(14) 2_655 . ?
O13X Cl1 O15 146(2) 2_655 2_655 ?
O13X Cl1 O15 42.9(14) . 2_655 ?
O13X Cl1 O14 32.9(14) 2_655 2_655 ?
O13X Cl1 O14 32.9(14) . . ?
O13X Cl1 O14 106.0(14) 2_655 . ?
O13X Cl1 O14 106.0(14) . 2_655 ?
O13X Cl1 O12 114.4(14) . . ?
O13X Cl1 O12 114.4(14) 2_655 2_655 ?
O13X Cl1 O12 111.2(15) 2_655 . ?
O13X Cl1 O12 111.2(15) . 2_655 ?
O13X Cl1 O13 75.7(18) 2_655 . ?
O13X Cl1 O13 40.0(16) 2_655 2_655 ?
O13X Cl1 O13 40.0(16) . . ?
O13X Cl1 O13 75.7(18) . 2_655 ?
O15 Cl1 O15 171(2) . 2_655 ?
O15 Cl1 O14 57.2(15) . 2_655 ?
O15 Cl1 O14 128.3(15) 2_655 2_655 ?
O15 Cl1 O14 57.2(15) 2_655 . ?
O15 Cl1 O14 128.3(15) . . ?
O15 Cl1 O12 97.0(11) 2_655 . ?
O15 Cl1 O12 76.8(12) 2_655 2_655 ?
O15 Cl1 O12 97.0(11) . 2_655 ?
O15 Cl1 O12 76.8(12) . . ?
O15 Cl1 O13 107.8(18) . . ?
O15 Cl1 O13 80.4(16) . 2_655 ?
O15 Cl1 O13 80.4(16) 2_655 . ?
O15 Cl1 O13 107.8(18) 2_655 2_655 ?
O12X Cl1 O13X 79.8(17) 2_655 . ?
O12X Cl1 O13X 79.8(17) . 2_655 ?
O12X Cl1 O13X 133.3(17) . . ?
O12X Cl1 O13X 133.3(17) 2_655 2_655 ?
O12X Cl1 O15 45.5(12) . . ?
O12X Cl1 O15 129.1(14) . 2_655 ?
O12X Cl1 O15 129.1(14) 2_655 . ?
O12X Cl1 O15 45.5(12) 2_655 2_655 ?
O12X Cl1 O12X 130(2) . 2_655 ?
O12X Cl1 O14 102.4(16) . 2_655 ?
O12X Cl1 O14 100.4(15) 2_655 2_655 ?
O12X Cl1 O14 102.4(16) 2_655 . ?
O12X Cl1 O14 100.4(15) . . ?
O12X Cl1 O12 107.4(10) . 2_655 ?
O12X Cl1 O12 32.3(11) 2_655 2_655 ?
O12X Cl1 O12 107.4(10) 2_655 . ?
O12X Cl1 O12 32.3(11) . . ?
O12X Cl1 O13 102.7(17) 2_655 2_655 ?
O12X Cl1 O13 119.6(17) . 2_655 ?
O12X Cl1 O13 102.7(17) . . ?
O12X Cl1 O13 119.6(17) 2_655 . ?
O14 Cl1 O14 124(2) . 2_655 ?
O14 Cl1 O12 133.9(13) 2_655 . ?
O14 Cl1 O12 133.9(13) . 2_655 ?
O14 Cl1 O12 84.9(12) . . ?
O14 Cl1 O12 84.9(12) 2_655 2_655 ?
O14 Cl1 O13 93.6(18) 2_655 . ?
O14 Cl1 O13 31.4(13) . . ?
O14 Cl1 O13 31.4(13) 2_655 2_655 ?
O14 Cl1 O13 93.6(18) . 2_655 ?
O12 Cl1 O12 99.7(10) . 2_655 ?
O13 Cl1 O12 103.1(14) . . ?
O13 Cl1 O12 103.1(14) 2_655 2_655 ?
O13 Cl1 O12 149.4(15) 2_655 . ?
O13 Cl1 O12 149.4(15) . 2_655 ?
O13 Cl1 O13 65(2) . 2_655 ?
Cl1 O13X O13 52.4(10) . 2_655 ?
O15 O13X Cl1 68.6(9) 2_655 . ?
O15 O13X O13 108.9(17) 2_655 2_655 ?
O13X O15 Cl1 68.5(9) 2_655 . ?
O13X O15 O14 36(2) 2_655 2_655 ?
O14 O15 Cl1 61.6(9) 2_655 . ?
O15 O14 Cl1 61.2(8) 2_655 . ?
Cl1 O13 O13X 51.9(9) . 2_655 ?
Cl1 O13 O13 57.5(12) . 2_655 ?
O13 O13 O13X 33.8(16) 2_655 2_655 ?
O10 Cl3 O10 151.2(19) . 2 ?
O10 Cl3 O8 146.9(11) . . ?
O10 Cl3 O8 29.5(11) . 2 ?
O10 Cl3 O8 146.9(11) 2 2 ?
O10 Cl3 O8 29.5(11) 2 . ?
O10 Cl3 O11 82.7(12) 2 2 ?
O10 Cl3 O11 82.7(12) . . ?
O10 Cl3 O11 79.5(12) 2 . ?
O10 Cl3 O11 79.5(12) . 2 ?
O8 Cl3 O8 172.6(18) 2 . ?
O8 Cl3 O11 107.5(12) 2 2 ?
O8 Cl3 O11 67.6(11) 2 . ?
O8 Cl3 O11 107.5(12) . . ?
O8 Cl3 O11 67.6(11) . 2 ?
O11 Cl3 O11 103.0(18) 2 . ?
O9 Cl3 O10 104.5(13) 2 2 ?
O9 Cl3 O10 102.4(13) 2 . ?
O9 Cl3 O10 102.4(13) . 2 ?
O9 Cl3 O10 104.5(13) . . ?
O9 Cl3 O8 102.3(13) 2 2 ?
O9 Cl3 O8 102.3(13) . . ?
O9 Cl3 O8 84.7(13) 2 . ?
O9 Cl3 O8 84.7(13) . 2 ?
O9 Cl3 O11 149.6(11) . 2 ?
O9 Cl3 O11 107.4(11) . . ?
O9 Cl3 O11 149.6(11) 2 . ?
O9 Cl3 O11 107.3(11) 2 2 ?
O9 Cl3 O9 42.3(14) . 2 ?
O9 Cl3 O11X 90.6(12) 2 2 ?
O9 Cl3 O11X 127.3(12) 2 . ?
O9 Cl3 O11X 127.3(12) . 2 ?
O9 Cl3 O11X 90.6(12) . . ?
O11X Cl3 O10 113.5(11) 2 2 ?
O11X Cl3 O10 55.7(10) 2 . ?
O11X Cl3 O10 55.7(10) . 2 ?
O11X Cl3 O10 113.5(11) . . ?
O11X Cl3 O8 85.1(12) 2 2 ?
O11X Cl3 O8 92.4(12) . 2 ?
O11X Cl3 O8 92.4(12) 2 . ?
O11X Cl3 O8 85.1(12) . . ?
O11X Cl3 O11 32.1(11) . . ?
O11X Cl3 O11 32.1(11) 2 2 ?
O11X Cl3 O11 115.8(12) . 2 ?
O11X Cl3 O11 115.8(12) 2 . ?
O11X Cl3 O11X 141.4(18) 2 . ?
O8 O10 Cl3 75.5(10) 2 . ?
O8 O10 O11X 137.2(13) 2 2 ?
O11X O10 Cl3 61.9(6) 2 . ?
Cl3 O8 O11 56.3(6) . 2 ?
O10 O8 Cl3 75.0(10) 2 . ?
O10 O8 O11 102(3) 2 2 ?
Cl3 O11 O8 56.0(6) . 2 ?
O9 O9 Cl3 68.9(7) 2 . ?
O10 O11X Cl3 62.4(6) 2 . ?
N5 C21 C22 178.5(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 Ca1 O1 Mn1 -101.82(15) 7_566 . . . ?
Mn1 Ca1 O1 C6 123.9(4) 7_566 . . . ?
Mn1 Ca1 O3 Mn1 36.09(13) 7_566 . . . ?
Mn1 Ca1 O3 C18 -135.5(4) 7_566 . . . ?
Mn1 Ca1 N1 C1 138.8(5) 7_566 . . . ?
Mn1 Ca1 N1 C5 -36.8(4) 7_566 . . . ?
Mn1 Ca1 N4 C19 -157(3) 7_566 . . . ?
Mn1 O1 C6 C5 98.9(4) 7_566 . . . ?
Mn1 O1 C6 C5 -139.0(4) . . . . ?
Mn1 O2 C12 C11 -2.0(6) . . . . ?
Mn1 O3 C18 C17 -8.9(6) . . . . ?
Mn1 N2 C7 C8 171.4(4) . . . . ?
Mn1 N2 C11 C10 -173.3(4) . . . . ?
Mn1 N2 C11 C12 9.1(5) . . . . ?
Mn1 N3 C13 C14 -178.3(5) . . . . ?
Mn1 N3 C17 C16 177.2(5) . . . . ?
Mn1 N3 C17 C18 -2.6(6) . . . . ?
Ca1 Mn1 O1 Mn1 43.54(10) 7_566 . . 7_566 ?
Ca1 Mn1 O1 Ca1 140.28(9) 7_566 . . . ?
Ca1 Mn1 O1 C6 -85.7(3) 7_566 . . . ?
Ca1 Mn1 O2 C12 -178.1(5) 7_566 . . . ?
Ca1 Mn1 O3 Ca1 -80.6(2) 7_566 . . . ?
Ca1 Mn1 O3 C18 92.4(4) 7_566 . . . ?
Ca1 Mn1 N2 C7 178.5(4) 7_566 . . . ?
Ca1 Mn1 N2 C11 -10.3(4) 7_566 . . . ?
Ca1 Mn1 N3 C13 34.1(5) 7_566 . . . ?
Ca1 Mn1 N3 C17 -145.5(3) 7_566 . . . ?
Ca1 O1 C6 C5 -14.0(6) . . . . ?
Ca1 O2 C12 C11 -179.8(3) 7_566 . . . ?
Ca1 O3 C18 C17 162.0(3) . . . . ?
Ca1 N1 C1 C2 -176.9(6) . . . . ?
Ca1 N1 C5 C4 175.7(5) . . . . ?
Ca1 N1 C5 C6 -6.3(7) . . . . ?
Ca1 N4 C19 C20 4(39) . . . . ?
O1 Mn1 O1 Mn1 0.000(2) 7_566 . . 7_566 ?
O1 Mn1 O1 Ca1 96.74(14) 7_566 . . . ?
O1 Mn1 O1 C6 -129.3(4) 7_566 . . . ?
O1 Mn1 O2 Ca1 -79.65(17) . . . 7_566 ?
O1 Mn1 O2 Ca1 -1.66(14) 7_566 . . 7_566 ?
O1 Mn1 O2 C12 -179.8(4) 7_566 . . . ?
O1 Mn1 O2 C12 102.2(4) . . . . ?
O1 Mn1 O3 Ca1 4.04(15) . . . . ?
O1 Mn1 O3 Ca1 -74.34(15) 7_566 . . . ?
O1 Mn1 O3 C18 98.7(4) 7_566 . . . ?
O1 Mn1 O3 C18 177.0(4) . . . . ?
O1 Mn1 N2 C7 84.1(4) . . . . ?
O1 Mn1 N2 C7 164.6(4) 7_566 . . . ?
O1 Mn1 N2 C11 -24.2(7) 7_566 . . . ?
O1 Mn1 N2 C11 -104.7(3) . . . . ?
O1 Mn1 N3 C13 78.8(5) 7_566 . . . ?
O1 Mn1 N3 C13 140.6(6) . . . . ?
O1 Mn1 N3 C17 -38.9(8) . . . . ?
O1 Mn1 N3 C17 -100.8(4) 7_566 . . . ?
O1 Ca1 O3 Mn1 -3.54(13) . . . . ?
O1 Ca1 O3 C18 -175.1(5) . . . . ?
O1 Ca1 N1 C1 174.8(5) . . . . ?
O1 Ca1 N1 C5 -0.7(4) . . . . ?
O1 Ca1 N4 C19 -119(3) . . . . ?
O1W Ca1 O1 Mn1 60.4(2) . . . 7_566 ?
O1W Ca1 O1 Mn1 -41.4(2) . . . . ?
O1W Ca1 O1 C6 -175.6(3) . . . . ?
O1W Ca1 O3 Mn1 146.97(18) . . . . ?
O1W Ca1 O3 C18 -24.6(4) . . . . ?
O1W Ca1 N1 C1 1.6(8) . . . . ?
O1W Ca1 N1 C5 -174.0(4) . . . . ?
O1W Ca1 N4 C19 97(3) . . . . ?
O2 Mn1 O1 Mn1 81.02(14) . . . 7_566 ?
O2 Mn1 O1 Ca1 177.76(13) . . . . ?
O2 Mn1 O1 C6 -48.3(4) . . . . ?
O2 Mn1 O3 Ca1 164.4(19) . . . . ?
O2 Mn1 O3 C18 -23(2) . . . . ?
O2 Mn1 N2 C7 -179.2(5) . . . . ?
O2 Mn1 N2 C11 -8.0(3) . . . . ?
O2 Mn1 N3 C13 -4.2(5) . . . . ?
O2 Mn1 N3 C17 176.2(4) . . . . ?
O2 Ca1 O1 Mn1 -100.58(15) 7_566 . . . ?
O2 Ca1 O1 Mn1 1.24(11) 7_566 . . 7_566 ?
O2 Ca1 O1 C6 125.2(4) 7_566 . . . ?
O2 Ca1 O3 Mn1 63.01(16) 7_566 . . . ?
O2 Ca1 O3 C18 -108.6(4) 7_566 . . . ?
O2 Ca1 N1 C1 114.4(5) 7_566 . . . ?
O2 Ca1 N1 C5 -61.2(4) 7_566 . . . ?
O2 Ca1 N4 C19 -178(3) 7_566 . . . ?
O2W Ca1 O1 Mn1 78.56(19) . . . . ?
O2W Ca1 O1 Mn1 -179.63(15) . . . 7_566 ?
O2W Ca1 O1 C6 -55.7(4) . . . . ?
O2W Ca1 O3 Mn1 -130.20(19) . . . . ?
O2W Ca1 O3 C18 58.2(5) . . . . ?
O2W Ca1 N1 C1 -53.7(5) . . . . ?
O2W Ca1 N1 C5 130.8(4) . . . . ?
O2W Ca1 N4 C19 12(3) . . . . ?
O3 Mn1 O1 Mn1 -100.47(15) . . . 7_566 ?
O3 Mn1 O1 Ca1 -3.73(14) . . . . ?
O3 Mn1 O1 C6 130.2(4) . . . . ?
O3 Mn1 O2 Ca1 120.2(19) . . . 7_566 ?
O3 Mn1 O2 C12 -58(2) . . . . ?
O3 Mn1 N2 C7 -3.1(5) . . . . ?
O3 Mn1 N2 C11 168.0(3) . . . . ?
O3 Mn1 N3 C13 177.9(5) . . . . ?
O3 Mn1 N3 C17 -1.7(4) . . . . ?
O3 Ca1 O1 Mn1 105.05(13) . . . 7_566 ?
O3 Ca1 O1 Mn1 3.24(12) . . . . ?
O3 Ca1 O1 C6 -131.0(4) . . . . ?
O3 Ca1 N1 C1 -142.4(5) . . . . ?
O3 Ca1 N1 C5 42.0(5) . . . . ?
O3 Ca1 N4 C19 93(3) . . . . ?
N1 Ca1 O1 Mn1 -115.75(16) . . . 7_566 ?
N1 Ca1 O1 Mn1 142.44(18) . . . . ?
N1 Ca1 O1 C6 8.2(3) . . . . ?
N1 Ca1 O3 Mn1 -46.5(2) . . . . ?
N1 Ca1 O3 C18 141.9(4) . . . . ?
N1 Ca1 N4 C19 -72(3) . . . . ?
N1 C1 C2 C3 1.2(12) . . . . ?
N1 C5 C6 O1 13.2(7) . . . . ?
N2 Mn1 O1 Mn1 161.79(14) . . . 7_566 ?
N2 Mn1 O1 Ca1 -101.47(14) . . . . ?
N2 Mn1 O1 C6 32.5(4) . . . . ?
N2 Mn1 O2 Ca1 -176.64(18) . . . 7_566 ?
N2 Mn1 O2 C12 5.2(4) . . . . ?
N2 Mn1 O3 Ca1 101.82(16) . . . . ?
N2 Mn1 O3 C18 -85.2(4) . . . . ?
N2 Mn1 N3 C13 -84.2(5) . . . . ?
N2 Mn1 N3 C17 96.3(4) . . . . ?
N2 C7 C8 C9 -0.5(8) . . . . ?
N2 C11 C12 O2 -5.5(7) . . . . ?
N3 Mn1 O1 Mn1 -63.6(6) . . . 7_566 ?
N3 Mn1 O1 Ca1 33.2(6) . . . . ?
N3 Mn1 O1 C6 167.1(6) . . . . ?
N3 Mn1 O2 Ca1 91.72(18) . . . 7_566 ?
N3 Mn1 O2 C12 -86.4(4) . . . . ?
N3 Mn1 O3 Ca1 -166.95(18) . . . . ?
N3 Mn1 O3 C18 6.1(4) . . . . ?
N3 Mn1 N2 C7 -85.3(4) . . . . ?
N3 Mn1 N2 C11 85.9(3) . . . . ?
N3 C13 C14 C15 0.5(10) . . . . ?
N3 C17 C18 O3 7.1(7) . . . . ?
N4 Ca1 O1 Mn1 -165.42(18) . . . . ?
N4 Ca1 O1 Mn1 -63.6(2) . . . 7_566 ?
N4 Ca1 O1 C6 60.3(4) . . . . ?
N4 Ca1 O3 Mn1 150.7(4) . . . . ?
N4 Ca1 O3 C18 -20.9(7) . . . . ?
N4 Ca1 N1 C1 31.7(5) . . . . ?
N4 Ca1 N1 C5 -143.8(4) . . . . ?
C1 N1 C5 C4 0.0(9) . . . . ?
C1 N1 C5 C6 177.9(6) . . . . ?
C1 C2 C3 C4 0.1(13) . . . . ?
C2 C3 C4 C5 -1.3(13) . . . . ?
C3 C4 C5 N1 1.3(11) . . . . ?
C3 C4 C5 C6 -176.7(7) . . . . ?
C4 C5 C6 O1 -168.9(5) . . . . ?
C5 N1 C1 C2 -1.2(11) . . . . ?
C7 N2 C11 C10 -1.0(8) . . . . ?
C7 N2 C11 C12 -178.6(5) . . . . ?
C7 C8 C9 C10 0.3(9) . . . . ?
C8 C9 C10 C11 -0.5(9) . . . . ?
C9 C10 C11 N2 0.9(9) . . . . ?
C9 C10 C11 C12 178.3(5) . . . . ?
C10 C11 C12 O2 176.9(5) . . . . ?
C11 N2 C7 C8 0.8(8) . . . . ?
C13 N3 C17 C16 -2.3(8) . . . . ?
C13 N3 C17 C18 177.8(5) . . . . ?
C13 C14 C15 C16 -1.0(12) . . . . ?
C14 C15 C16 C17 -0.2(12) . . . . ?
C15 C16 C17 N3 1.9(10) . . . . ?
C15 C16 C17 C18 -178.3(6) . . . . ?
C16 C17 C18 O3 -172.8(5) . . . . ?
C17 N3 C13 C14 1.2(9) . . . . ?
O13X Cl1 O13X O15 -164(3) 2_655 . . 2_655 ?
O13X Cl1 O13X O13 -26.3(16) 2_655 . . 2_655 ?
O13X Cl1 O15 O13X 29(5) . . . 2_655 ?
O13X Cl1 O15 O14 39(2) 2_655 . . 2_655 ?
O13X Cl1 O15 O14 68(4) . . . 2_655 ?
O13X Cl1 O14 O15 -148(2) 2_655 . . 2_655 ?
O13X Cl1 O14 O15 -53(4) . . . 2_655 ?
O13X Cl1 O13 O13X 139(3) . . . 2_655 ?
O13X Cl1 O13 O13 97(4) . . . 2_655 ?
O13X Cl1 O13 O13 -41.2(19) 2_655 . . 2_655 ?
O15 Cl1 O13X O15 176.2(12) . . . 2_655 ?
O15 Cl1 O13X O13 138(3) 2_655 . . 2_655 ?
O15 Cl1 O13X O13 -46(3) . . . 2_655 ?
O15 Cl1 O15 O13X -167(2) 2_655 . . 2_655 ?
O15 Cl1 O15 O14 -127.8(15) 2_655 . . 2_655 ?
O15 Cl1 O14 O15 170(2) . . . 2_655 ?
O15 Cl1 O13 O13X -28.8(19) . . . 2_655 ?
O15 Cl1 O13 O13X 156(2) 2_655 . . 2_655 ?
O15 Cl1 O13 O13 -70(2) . . . 2_655 ?
O15 Cl1 O13 O13 115(3) 2_655 . . 2_655 ?
O12X Cl1 O13X O15 105(3) . . . 2_655 ?
O12X Cl1 O13X O15 -32(2) 2_655 . . 2_655 ?
O12X Cl1 O13X O13 106.1(18) 2_655 . . 2_655 ?
O12X Cl1 O13X O13 -117(2) . . . 2_655 ?
O12X Cl1 O15 O13X -115(3) 2_655 . . 2_655 ?
O12X Cl1 O15 O13X 134(3) . . . 2_655 ?
O12X Cl1 O15 O14 173(3) . . . 2_655 ?
O12X Cl1 O15 O14 -76(2) 2_655 . . 2_655 ?
O12X Cl1 O14 O15 130.1(17) . . . 2_655 ?
O12X Cl1 O14 O15 -5(2) 2_655 . . 2_655 ?
O12X Cl1 O13 O13X -75.8(19) . . . 2_655 ?
O12X Cl1 O13 O13X 132.0(19) 2_655 . . 2_655 ?
O12X Cl1 O13 O13 91(2) 2_655 . . 2_655 ?
O12X Cl1 O13 O13 -117(2) . . . 2_655 ?
O14 Cl1 O13X O15 101(4) . . . 2_655 ?
O14 Cl1 O13X O15 -130(2) 2_655 . . 2_655 ?
O14 Cl1 O13X O13 8(2) 2_655 . . 2_655 ?
O14 Cl1 O13X O13 -121(5) . . . 2_655 ?
O14 Cl1 O15 O13X 71(3) . . . 2_655 ?
O14 Cl1 O15 O13X -39(2) 2_655 . . 2_655 ?
O14 Cl1 O15 O14 110(3) . . . 2_655 ?
O14 Cl1 O14 O15 -117.0(17) 2_655 . . 2_655 ?
O14 Cl1 O13 O13X -165(4) . . . 2_655 ?
O14 Cl1 O13 O13X 28(2) 2_655 . . 2_655 ?
O14 Cl1 O13 O13 154(6) . . . 2_655 ?
O14 Cl1 O13 O13 -13(3) 2_655 . . 2_655 ?
O12 Cl1 O13X O15 -39(3) 2_655 . . 2_655 ?
O12 Cl1 O13X O15 73(2) . . . 2_655 ?
O12 Cl1 O13X O13 98.8(19) 2_655 . . 2_655 ?
O12 Cl1 O13X O13 -149.3(14) . . . 2_655 ?
O12 Cl1 O15 O13X 143(2) . . . 2_655 ?
O12 Cl1 O15 O13X -119(2) 2_655 . . 2_655 ?
O12 Cl1 O15 O14 -177.6(16) . . . 2_655 ?
O12 Cl1 O15 O14 -79.3(16) 2_655 . . 2_655 ?
O12 Cl1 O14 O15 3(2) 2_655 . . 2_655 ?
O12 Cl1 O14 O15 101.7(15) . . . 2_655 ?
O12 Cl1 O13 O13X 114(3) 2_655 . . 2_655 ?
O12 Cl1 O13 O13X -108.9(15) . . . 2_655 ?
O12 Cl1 O13 O13 73(3) 2_655 . . 2_655 ?
O12 Cl1 O13 O13 -150(2) . . . 2_655 ?
O13 Cl1 O13X O15 154(4) . . . 2_655 ?
O13 Cl1 O13X O15 -138(3) 2_655 . . 2_655 ?
O13 Cl1 O13X O13 -68(4) . . . 2_655 ?
O13 Cl1 O15 O13X 43(3) . . . 2_655 ?
O13 Cl1 O15 O13X -16(3) 2_655 . . 2_655 ?
O13 Cl1 O15 O14 22.9(19) 2_655 . . 2_655 ?
O13 Cl1 O15 O14 83(2) . . . 2_655 ?
O13 Cl1 O14 O15 -109(2) 2_655 . . 2_655 ?
O13 Cl1 O14 O15 -133(4) . . . 2_655 ?
O13 Cl1 O13 O13X 41(2) 2_655 . . 2_655 ?
O10 Cl3 O10 O8 109(3) 2 . . 2 ?
O10 Cl3 O10 O11X -76.2(13) 2 . . 2 ?
O10 Cl3 O8 O10 -123(4) . . . 2 ?
O10 Cl3 O8 O11 -7(2) . . . 2 ?
O10 Cl3 O8 O11 117(3) 2 . . 2 ?
O10 Cl3 O11 O8 176.4(13) 2 . . 2 ?
O10 Cl3 O11 O8 -26.4(13) . . . 2 ?
O10 Cl3 O9 O9 98(3) 2 . . 2 ?
O10 Cl3 O9 O9 -93(3) . . . 2 ?
O10 Cl3 O11X O10 149(2) . . . 2 ?
O8 Cl3 O10 O8 167(3) . . . 2 ?
O8 Cl3 O10 O11X 175(4) 2 . . 2 ?
O8 Cl3 O10 O11X -17(2) . . . 2 ?
O8 Cl3 O8 O10 -67(3) 2 . . 2 ?
O8 Cl3 O8 O11 49.6(10) 2 . . 2 ?
O8 Cl3 O11 O8 -174.1(14) . . . 2 ?
O8 Cl3 O9 O9 68(3) . . . 2 ?
O8 Cl3 O9 O9 -115(3) 2 . . 2 ?
O8 Cl3 O11X O10 170.6(13) 2 . . 2 ?
O8 Cl3 O11X O10 -2.4(19) . . . 2 ?
O11 Cl3 O10 O8 56(3) . . . 2 ?
O11 Cl3 O10 O8 161(3) 2 . . 2 ?
O11 Cl3 O10 O11X -23.5(16) 2 . . 2 ?
O11 Cl3 O10 O11X -128.3(15) . . . 2 ?
O11 Cl3 O8 O10 -117(3) 2 . . 2 ?
O11 Cl3 O8 O10 -19(3) . . . 2 ?
O11 Cl3 O8 O11 97.2(19) . . . 2 ?
O11 Cl3 O11 O8 -103.8(12) 2 . . 2 ?
O11 Cl3 O9 O9 -179(2) . . . 2 ?
O11 Cl3 O9 O9 1(5) 2 . . 2 ?
O11 Cl3 O11X O10 132(3) . . . 2 ?
O11 Cl3 O11X O10 59.9(17) 2 . . 2 ?
O9 Cl3 O10 O8 -50(3) . . . 2 ?
O9 Cl3 O10 O8 -93(3) 2 . . 2 ?
O9 Cl3 O10 O11X 82.1(15) 2 . . 2 ?
O9 Cl3 O10 O11X 125.6(14) . . . 2 ?
O9 Cl3 O8 O10 132(3) 2 . . 2 ?
O9 Cl3 O8 O10 94(3) . . . 2 ?
O9 Cl3 O8 O11 -111.2(13) 2 . . 2 ?
O9 Cl3 O8 O11 -149.9(12) . . . 2 ?
O9 Cl3 O11 O8 76.5(14) . . . 2 ?
O9 Cl3 O11 O8 76(3) 2 . . 2 ?
O9 Cl3 O11X O10 -104.6(16) . . . 2 ?
O9 Cl3 O11X O10 -81.9(19) 2 . . 2 ?
O11X Cl3 O10 O8 -175(4) 2 . . 2 ?
O11X Cl3 O10 O8 48(3) . . . 2 ?
O11X Cl3 O10 O11X -137(2) . . . 2 ?
O11X Cl3 O8 O10 -137(3) 2 . . 2 ?
O11X Cl3 O8 O10 4(3) . . . 2 ?
O11X Cl3 O8 O11 120.6(13) . . . 2 ?
O11X Cl3 O8 O11 -20.8(14) 2 . . 2 ?
O11X Cl3 O11 O8 -72.5(15) 2 . . 2 ?
O11X Cl3 O11 O8 138(3) . . . 2 ?
O11X Cl3 O9 O9 -35(3) 2 . . 2 ?
O11X Cl3 O9 O9 153(3) . . . 2 ?
O11X Cl3 O11X O10 85.4(14) 2 . . 2 ?

_olex2_date_sample_data_collection 2014-06-06
_olex2_submission_special_instructions 'No special instructions were received'
