# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2435_sime
_database_code_depnum_ccdc_archive 'CCDC 1550027'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-16 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         'C25 H24 Ca Cl Mn N3 O6, Cl O3.95'
_chemical_formula_sum            'C25 H24 Ca Cl2 Mn N3 O9.95'
_chemical_formula_weight         691.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H40 N2 O8 Mn1 Ca1 Cl2'
_chemical_oxdiff_usercomment     OEC_16
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.4621(5)
_cell_length_b                   11.6521(5)
_cell_length_c                   12.3464(5)
_cell_angle_alpha                87.205(4)
_cell_angle_beta                 89.130(4)
_cell_angle_gamma                88.881(4)
_cell_volume                     1502.87(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4522
_cell_measurement_temperature    172.95(10)
_cell_measurement_theta_max      28.3030
_cell_measurement_theta_min      1.7550
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             707
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12990
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.65
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6314   57.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega   55.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6314  178.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.2096  -99.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -81.00  -36.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.2096 -178.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   42.00   88.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6314 -178.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -23.00   12.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.2877  -99.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega   -3.00   34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7877  -38.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
  8 omega  -49.00  -23.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7877  -38.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  -38.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7877  -77.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega    3.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7877   38.0000  120.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0099336000
_diffrn_orient_matrix_UB_12      0.0395725000
_diffrn_orient_matrix_UB_13      -0.0447044000
_diffrn_orient_matrix_UB_21      0.0549887000
_diffrn_orient_matrix_UB_22      0.0302748000
_diffrn_orient_matrix_UB_23      0.0141882000
_diffrn_orient_matrix_UB_31      0.0384279000
_diffrn_orient_matrix_UB_32      -0.0351156000
_diffrn_orient_matrix_UB_33      -0.0333051000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_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                4394
_reflns_number_total             5302
_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 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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         1.117
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.043
_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)+(0.0738P)²+2.9314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1556
_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 O(H,H) groups
2. Restrained distances
 Cl2-O8 \\sim Cl2-O9X \\sim Cl2-O8X \\sim Cl2-O7X \\sim Cl2-O7 \\sim Cl2-O9
\\sim Cl2-O6X \\sim Cl2-O6
 with sigma of 0.01
 Cl3-O11 \\sim Cl3-O12X \\sim Cl3-O11X \\sim Cl3-O14X \\sim Cl3-O10 \\sim
Cl3-O13X \\sim Cl3-O12 \\sim Cl3-
 O13
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(O7X) = Uiso(O6) = Uiso(O8) = Uiso(O9) = Uiso(O6X) = Uiso(O7) = Uiso(O8X) =
Uiso(O9X)
Uiso(O11) = Uiso(O10) = Uiso(O14X) = Uiso(O13) = Uiso(O13X) = Uiso(O12) =
Uiso(O12X) = Uiso(O11X) = Uiso(O10X)
4. Others
 Fixed Sof: O10X(0.2) O11X(0.25) Cl3(0.5) O10(0.2) O11(0.2) O12(0.25)
 O12X(0.2) O13(0.2) O13X(0.25) O14X(0.2) O9X(0.25) Cl2(0.5) O6(0.25) O6X(0.25)
 O7(0.25) O7X(0.25) O8(0.25) O9(0.25) O8X(0.25)
5.a Rotating group:
 O1W(H1WA,H1WB)
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), C21(H21), C22(H22), C23(H23), C25(H25)
;
_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_refinement_flags_posn
Mn1 Mn 0.02662(5) 0.62793(5) 0.04606(5) 0.01889(18) Uani 1 d . . .
Ca1 Ca 0.28419(7) 0.44965(7) 0.01164(6) 0.0207(2) Uani 1 d . . .
Cl1 Cl 0.82654(12) 0.50918(11) -0.50158(9) 0.0426(3) Uani 1 d . . .
O1 O 0.0684(3) 0.4668(2) 0.0895(2) 0.0202(6) Uani 1 d . . .
O2 O 0.1900(3) 0.6338(2) -0.0158(2) 0.0244(6) Uani 1 d . . .
O3 O -0.1387(3) 0.6344(2) 0.1063(2) 0.0230(6) Uani 1 d . . .
O1W O 0.4428(3) 0.3026(3) -0.0105(3) 0.0400(8) Uani 1 d . . .
H1WA H 0.5070 0.3278 -0.0519 0.060 Uiso 1 d . . GR
H1WB H 0.4101 0.2432 -0.0416 0.060 Uiso 1 d . . GR
O4 O 0.3786(3) 0.5153(3) -0.1566(2) 0.0303(7) Uani 1 d . . .
O5 O 0.5818(3) 0.4603(2) -0.1283(2) 0.0271(6) Uani 1 d . . .
N1 N 0.2376(3) 0.3124(3) 0.1786(3) 0.0253(8) Uani 1 d . . .
N2 N 0.0101(3) 0.7859(3) -0.0346(3) 0.0216(7) Uani 1 d . . .
N3 N 0.0670(3) 0.7051(3) 0.2013(3) 0.0234(7) Uani 1 d . . .
C1 C 0.3170(4) 0.2291(4) 0.2167(4) 0.0315(10) Uani 1 d . . .
H1 H 0.3952 0.2196 0.1810 0.038 Uiso 1 calc . . R
C2 C 0.2905(5) 0.1556(4) 0.3061(4) 0.0392(12) Uani 1 d . . .
H2 H 0.3493 0.0992 0.3295 0.047 Uiso 1 calc . . R
C3 C 0.1743(5) 0.1687(4) 0.3591(4) 0.0383(12) Uani 1 d . . .
H3 H 0.1526 0.1207 0.4187 0.046 Uiso 1 calc . . R
C4 C 0.0905(5) 0.2551(4) 0.3214(3) 0.0335(10) Uani 1 d . . .
H4 H 0.0116 0.2655 0.3556 0.040 Uiso 1 calc . . R
C5 C 0.1246(4) 0.3252(3) 0.2337(3) 0.0265(9) Uani 1 d . . .
C6 C 0.0382(4) 0.4244(3) 0.1971(3) 0.0266(9) Uani 1 d . . .
H6A H -0.0498 0.3996 0.2000 0.032 Uiso 1 calc . . R
H6B H 0.0459 0.4860 0.2464 0.032 Uiso 1 calc . . R
C7 C -0.0942(4) 0.8547(3) -0.0400(3) 0.0247(9) Uani 1 d . . .
H7 H -0.1663 0.8344 0.0011 0.030 Uiso 1 calc . . R
C8 C -0.0977(4) 0.9536(4) -0.1038(4) 0.0318(10) Uani 1 d . . .
H8 H -0.1713 0.9996 -0.1073 0.038 Uiso 1 calc . . R
C9 C 0.0109(5) 0.9842(4) -0.1634(4) 0.0363(11) Uani 1 d . . .
H9 H 0.0104 1.0508 -0.2080 0.044 Uiso 1 calc . . R
C10 C 0.1190(5) 0.9159(4) -0.1564(4) 0.0336(10) Uani 1 d . . .
H10 H 0.1928 0.9362 -0.1951 0.040 Uiso 1 calc . . R
C11 C 0.1165(4) 0.8160(3) -0.0906(3) 0.0256(9) Uani 1 d . . .
C12 C 0.2284(4) 0.7337(4) -0.0756(4) 0.0342(11) Uani 1 d . . .
H12A H 0.2620 0.7132 -0.1459 0.041 Uiso 1 calc . . R
H12B H 0.2958 0.7703 -0.0375 0.041 Uiso 1 calc . . R
C13 C 0.1764(4) 0.7482(4) 0.2369(4) 0.0320(10) Uani 1 d . . .
H13 H 0.2500 0.7423 0.1941 0.038 Uiso 1 calc . . R
C14 C 0.1836(5) 0.8011(4) 0.3351(4) 0.0398(12) Uani 1 d . . .
H14 H 0.2601 0.8310 0.3576 0.048 Uiso 1 calc . . R
C15 C 0.0738(5) 0.8081(4) 0.3982(4) 0.0413(12) Uani 1 d . . .
H15 H 0.0757 0.8421 0.4648 0.050 Uiso 1 calc . . R
C16 C -0.0388(5) 0.7643(4) 0.3622(4) 0.0364(11) Uani 1 d . . .
H16 H -0.1130 0.7686 0.4043 0.044 Uiso 1 calc . . R
C17 C -0.0402(4) 0.7140(3) 0.2628(3) 0.0261(9) Uani 1 d . . .
C18 C -0.1586(4) 0.6664(4) 0.2146(3) 0.0311(10) Uani 1 d . . .
H18A H -0.1856 0.5998 0.2586 0.037 Uiso 1 calc . . R
H18B H -0.2269 0.7238 0.2163 0.037 Uiso 1 calc . . R
C19 C 0.4927(4) 0.5051(3) -0.1867(3) 0.0244(9) Uani 1 d . . .
C20 C 0.5292(4) 0.5488(3) -0.3001(3) 0.0230(9) Uani 1 d . . .
C21 C 0.4496(4) 0.6246(4) -0.3584(3) 0.0310(10) Uani 1 d . . .
H21 H 0.3709 0.6469 -0.3294 0.037 Uiso 1 calc . . R
C22 C 0.4880(5) 0.6672(4) -0.4605(4) 0.0376(11) Uani 1 d . . .
H22 H 0.4354 0.7193 -0.4990 0.045 Uiso 1 calc . . R
C23 C 0.6030(5) 0.6330(4) -0.5053(4) 0.0359(11) Uani 1 d . . .
H23 H 0.6283 0.6614 -0.5738 0.043 Uiso 1 calc . . R
C24 C 0.6805(4) 0.5554(4) -0.4467(3) 0.0295(10) Uiso 1 d . . .
C25 C 0.6457(4) 0.5143(3) -0.3439(3) 0.0256(9) Uani 1 d . . .
H25 H 0.6997 0.4641 -0.3045 0.031 Uiso 1 calc . . R
O10X O 0.578(2) 0.0916(18) 0.8356(17) 0.0578(16) Uiso 0.20 d . . .
O11X O 0.408(2) 0.074(2) 0.9364(9) 0.0578(16) Uiso 0.25 d . 1 D
Cl3 Cl 0.4589(4) 0.0694(4) 0.8253(4) 0.1058(16) Uani 0.50 d . 2 D
O10 O 0.5777(14) 0.0697(19) 0.8847(16) 0.0578(16) Uiso 0.20 d . 2 D
O11 O 0.3569(17) 0.1136(19) 0.8903(15) 0.0578(16) Uiso 0.20 d . 2 D
O12 O 0.4306(19) -0.0300(12) 0.7638(15) 0.0578(16) Uiso 0.25 d . 2 D
O12X O 0.382(2) 0.086(3) 0.9219(12) 0.0578(16) Uiso 0.20 d . 2 D
O13 O 0.4684(19) 0.1624(13) 0.7421(13) 0.0578(16) Uiso 0.20 d . 2 D
O13X O 0.4409(16) -0.0545(8) 0.8250(15) 0.0578(16) Uiso 0.25 d . 2 D
O14X O 0.500(2) 0.0192(16) 0.9278(10) 0.0578(16) Uiso 0.20 d . 2 D
O9X O 0.338(2) 1.1161(12) 0.6726(15) 0.077(2) Uiso 0.25 d . . D
Cl2 Cl 0.3762(4) 1.0147(3) 0.6235(3) 0.0902(14) Uani 0.50 d A 1 D
O6 O 0.414(2) 0.9559(18) 0.7209(12) 0.077(2) Uiso 0.25 d A 1 D
O6X O 0.387(2) 0.9163(12) 0.6940(14) 0.077(2) Uiso 0.25 d A 1 D
O7 O 0.340(2) 0.9630(16) 0.5290(12) 0.077(2) Uiso 0.25 d A 1 D
O7X O 0.2856(16) 0.955(2) 0.567(2) 0.077(2) Uiso 0.25 d A 1 D
O8 O 0.2844(16) 1.1000(14) 0.6379(16) 0.077(2) Uiso 0.25 d A 1 D
O9 O 0.4928(12) 1.0623(15) 0.5874(15) 0.077(2) Uiso 0.25 d A 1 D
O8X O 0.2616(14) 0.981(2) 0.5789(19) 0.077(2) Uiso 0.25 d A 2 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 Ca1 3.4852(10) 2_565 ?
Mn1 Ca1 3.4044(9) . ?
Mn1 O1 1.970(2) . ?
Mn1 O1 2.298(3) 2_565 ?
Mn1 O2 1.862(3) . ?
Mn1 O3 1.874(3) . ?
Mn1 N2 2.055(3) . ?
Mn1 N3 2.207(3) . ?
Ca1 Mn1 3.4851(10) 2_565 ?
Ca1 O1 2.448(3) . ?
Ca1 O2 2.355(3) . ?
Ca1 O3 2.379(3) 2_565 ?
Ca1 O1W 2.384(3) . ?
Ca1 O4 2.385(3) . ?
Ca1 O5 2.325(3) 2_665 ?
Ca1 N1 2.593(3) . ?
Cl1 C24 1.748(4) . ?
O1 Mn1 2.298(3) 2_565 ?
O1 C6 1.427(4) . ?
O2 C12 1.410(5) . ?
O3 Ca1 2.379(3) 2_565 ?
O3 C18 1.417(5) . ?
O1W H1WA 0.8836 . ?
O1W H1WB 0.8840 . ?
O4 C19 1.250(5) . ?
O5 Ca1 2.325(3) 2_665 ?
O5 C19 1.275(5) . ?
N1 C1 1.338(5) . ?
N1 C5 1.364(5) . ?
N2 C7 1.342(5) . ?
N2 C11 1.344(5) . ?
N3 C13 1.347(6) . ?
N3 C17 1.350(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(6) . ?
C5 C6 1.509(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.365(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(6) . ?
C11 C12 1.507(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.391(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(6) . ?
C17 C18 1.509(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.512(5) . ?
C20 C21 1.386(6) . ?
C20 C25 1.386(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(6) . ?
C24 C25 1.381(6) . ?
C25 H25 0.9300 . ?
O10X Cl3 1.29(2) . ?
O11X Cl3 1.466(8) . ?
Cl3 O10 1.453(9) . ?
Cl3 O11 1.429(9) . ?
Cl3 O12 1.453(8) . ?
Cl3 O12X 1.447(9) . ?
Cl3 O13 1.460(9) . ?
Cl3 O13X 1.460(8) . ?
Cl3 O14X 1.438(9) . ?
O13 O9X 1.73(3) 1_545 ?
Cl2 O6 1.413(9) . ?
Cl2 O6X 1.409(9) . ?
Cl2 O7 1.398(9) . ?
Cl2 O7X 1.401(9) . ?
Cl2 O8 1.385(9) . ?
Cl2 O9 1.407(9) . ?
Cl2 O8X 1.398(9) . ?

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
Ca1 Mn1 Ca1 122.73(2) . 2_565 ?
O1 Mn1 Ca1 45.05(8) . . ?
O1 Mn1 Ca1 86.80(7) 2_565 . ?
O1 Mn1 Ca1 44.46(7) 2_565 2_565 ?
O1 Mn1 Ca1 89.87(8) . 2_565 ?
O1 Mn1 O1 78.90(10) . 2_565 ?
O1 Mn1 N2 165.09(12) . . ?
O1 Mn1 N3 98.17(11) . . ?
O2 Mn1 Ca1 41.40(8) . . ?
O2 Mn1 Ca1 141.19(9) . 2_565 ?
O2 Mn1 O1 86.44(11) . . ?
O2 Mn1 O1 97.12(11) . 2_565 ?
O2 Mn1 O3 175.57(11) . . ?
O2 Mn1 N2 81.65(12) . . ?
O2 Mn1 N3 98.87(13) . . ?
O3 Mn1 Ca1 40.05(8) . 2_565 ?
O3 Mn1 Ca1 142.99(8) . . ?
O3 Mn1 O1 97.94(11) . . ?
O3 Mn1 O1 84.47(11) . 2_565 ?
O3 Mn1 N2 94.13(12) . . ?
O3 Mn1 N3 79.88(12) . . ?
N2 Mn1 Ca1 122.32(9) . . ?
N2 Mn1 Ca1 93.79(10) . 2_565 ?
N2 Mn1 O1 93.66(11) . 2_565 ?
N2 Mn1 N3 92.51(12) . . ?
N3 Mn1 Ca1 102.69(9) . . ?
N3 Mn1 Ca1 119.88(9) . 2_565 ?
N3 Mn1 O1 163.54(11) . 2_565 ?
Mn1 Ca1 Mn1 57.27(2) . 2_565 ?
O1 Ca1 Mn1 41.10(6) . 2_565 ?
O1 Ca1 Mn1 34.72(6) . . ?
O1 Ca1 N1 64.85(9) . . ?
O2 Ca1 Mn1 80.49(7) . 2_565 ?
O2 Ca1 Mn1 31.53(6) . . ?
O2 Ca1 O1 66.24(9) . . ?
O2 Ca1 O3 92.64(10) . 2_565 ?
O2 Ca1 O1W 155.78(10) . . ?
O2 Ca1 O4 77.72(10) . . ?
O2 Ca1 N1 124.12(10) . . ?
O3 Ca1 Mn1 80.62(7) 2_565 . ?
O3 Ca1 Mn1 30.47(6) 2_565 2_565 ?
O3 Ca1 O1 71.54(9) 2_565 . ?
O3 Ca1 O1W 93.29(11) 2_565 . ?
O3 Ca1 O4 81.87(10) 2_565 . ?
O3 Ca1 N1 96.14(10) 2_565 . ?
O1W Ca1 Mn1 171.64(9) . . ?
O1W Ca1 Mn1 114.95(9) . 2_565 ?
O1W Ca1 O1 137.71(10) . . ?
O1W Ca1 O4 79.91(10) . . ?
O1W Ca1 N1 78.49(11) . . ?
O4 Ca1 Mn1 104.69(7) . . ?
O4 Ca1 Mn1 106.29(8) . 2_565 ?
O4 Ca1 O1 133.27(9) . . ?
O4 Ca1 N1 158.15(11) . . ?
O5 Ca1 Mn1 96.29(7) 2_665 . ?
O5 Ca1 Mn1 147.20(7) 2_665 2_565 ?
O5 Ca1 O1 106.09(10) 2_665 . ?
O5 Ca1 O2 84.52(10) 2_665 . ?
O5 Ca1 O3 176.90(10) 2_665 2_565 ?
O5 Ca1 O1W 89.81(11) 2_665 . ?
O5 Ca1 O4 98.69(10) 2_665 . ?
O5 Ca1 N1 84.48(10) 2_665 . ?
N1 Ca1 Mn1 80.19(8) . 2_565 ?
N1 Ca1 Mn1 96.38(8) . . ?
Mn1 O1 Mn1 101.10(10) . 2_565 ?
Mn1 O1 Ca1 100.23(10) . . ?
Mn1 O1 Ca1 94.44(9) 2_565 . ?
C6 O1 Mn1 115.1(2) . 2_565 ?
C6 O1 Mn1 119.4(2) . . ?
C6 O1 Ca1 122.0(2) . . ?
Mn1 O2 Ca1 107.07(12) . . ?
C12 O2 Mn1 119.7(2) . . ?
C12 O2 Ca1 132.9(2) . . ?
Mn1 O3 Ca1 109.48(12) . 2_565 ?
C18 O3 Mn1 120.6(2) . . ?
C18 O3 Ca1 129.0(2) . 2_565 ?
Ca1 O1W H1WA 111.3 . . ?
Ca1 O1W H1WB 110.7 . . ?
H1WA O1W H1WB 107.7 . . ?
C19 O4 Ca1 127.9(3) . . ?
C19 O5 Ca1 128.3(3) . 2_665 ?
C1 N1 Ca1 125.0(3) . . ?
C1 N1 C5 116.4(3) . . ?
C5 N1 Ca1 118.6(2) . . ?
C7 N2 Mn1 127.0(3) . . ?
C7 N2 C11 119.8(3) . . ?
C11 N2 Mn1 113.1(3) . . ?
C13 N3 Mn1 129.8(3) . . ?
C13 N3 C17 119.0(4) . . ?
C17 N3 Mn1 111.1(3) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.4(4) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.5(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C6 117.1(3) . . ?
C4 C5 C6 120.1(4) . . ?
O1 C6 C5 112.2(3) . . ?
O1 C6 H6A 109.2 . . ?
O1 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 H7 119.0 . . ?
N2 C7 C8 122.0(4) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(4) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C10 120.9(4) . . ?
N2 C11 C12 114.9(3) . . ?
C10 C11 C12 124.2(4) . . ?
O2 C12 C11 110.1(3) . . ?
O2 C12 H12A 109.6 . . ?
O2 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 H13 118.7 . . ?
N3 C13 C14 122.5(4) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(5) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
N3 C17 C16 121.2(4) . . ?
N3 C17 C18 115.0(4) . . ?
C16 C17 C18 123.7(4) . . ?
O3 C18 C17 112.6(3) . . ?
O3 C18 H18A 109.1 . . ?
O3 C18 H18B 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
O4 C19 O5 124.6(4) . . ?
O4 C19 C20 118.3(4) . . ?
O5 C19 C20 117.1(3) . . ?
C21 C20 C19 120.8(4) . . ?
C25 C20 C19 118.9(3) . . ?
C25 C20 C21 120.3(4) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 Cl1 120.2(3) . . ?
C25 C24 Cl1 118.6(3) . . ?
C25 C24 C23 121.2(4) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 C20 119.2(4) . . ?
C24 C25 H25 120.4 . . ?
O10X Cl3 O11X 103.1(14) . . ?
O10X Cl3 O10 26.4(10) . . ?
O10X Cl3 O11 125.2(14) . . ?
O10X Cl3 O12 116.3(13) . . ?
O10X Cl3 O12X 114.0(17) . . ?
O10X Cl3 O13 81.6(13) . . ?
O10X Cl3 O13X 110.4(12) . . ?
O10X Cl3 O14X 71.9(12) . . ?
O10 Cl3 O11X 79.9(13) . . ?
O10 Cl3 O13 105.8(12) . . ?
O10 Cl3 O13X 98.9(12) . . ?
O11 Cl3 O11X 35.9(10) . . ?
O11 Cl3 O10 109.7(13) . . ?
O11 Cl3 O12 116.5(13) . . ?
O11 Cl3 O12X 22.4(12) . . ?
O11 Cl3 O13 99.9(12) . . ?
O11 Cl3 O13X 106.1(12) . . ?
O11 Cl3 O14X 82.7(12) . . ?
O12 Cl3 O11X 118.5(14) . . ?
O12 Cl3 O10 118.8(12) . . ?
O12 Cl3 O13 103.4(12) . . ?
O12 Cl3 O13X 32.0(8) . . ?
O12X Cl3 O11X 13.8(14) . . ?
O12X Cl3 O10 92.5(15) . . ?
O12X Cl3 O12 116.9(18) . . ?
O12X Cl3 O13 119.5(14) . . ?
O12X Cl3 O13X 95.5(17) . . ?
O13 Cl3 O11X 128.5(12) . . ?
O13 Cl3 O13X 135.2(11) . . ?
O13X Cl3 O11X 91.9(13) . . ?
O14X Cl3 O11X 46.7(10) . . ?
O14X Cl3 O10 45.7(11) . . ?
O14X Cl3 O12 103.3(12) . . ?
O14X Cl3 O12X 60.3(12) . . ?
O14X Cl3 O13 148.5(12) . . ?
O14X Cl3 O13X 71.8(11) . . ?
Cl3 O13 O9X 93.0(12) . 1_545 ?
Cl3 O14X O14X 159(2) . 2_657 ?
Cl2 O9X O13 107.1(13) . 1_565 ?
O9X Cl2 O6 95.2(13) . . ?
O9X Cl2 O6X 115.4(12) . . ?
O9X Cl2 O9 92.1(12) . . ?
O6X Cl2 O6 26.8(11) . . ?
O7 Cl2 O9X 133.7(12) . . ?
O7 Cl2 O6 125.6(13) . . ?
O7 Cl2 O6X 99.6(12) . . ?
O7 Cl2 O7X 30.5(12) . . ?
O7 Cl2 O9 99.6(12) . . ?
O7X Cl2 O9X 118.8(13) . . ?
O7X Cl2 O6 113.2(16) . . ?
O7X Cl2 O6X 87.4(15) . . ?
O7X Cl2 O9 129.9(14) . . ?
O8 Cl2 O9X 31.0(10) . . ?
O8 Cl2 O6 113.9(13) . . ?
O8 Cl2 O6X 122.5(13) . . ?
O8 Cl2 O7 104.6(13) . . ?
O8 Cl2 O7X 88.1(13) . . ?
O8 Cl2 O9 110.8(12) . . ?
O8 Cl2 O8X 71.2(12) . . ?
O9 Cl2 O6 100.9(14) . . ?
O9 Cl2 O6X 115.4(12) . . ?
O8X Cl2 O9X 101.6(12) . . ?
O8X Cl2 O6 116.7(16) . . ?
O8X Cl2 O6X 94.1(15) . . ?
O8X Cl2 O7 44.0(12) . . ?
O8X Cl2 O7X 17.2(14) . . ?
O8X Cl2 O9 138.2(14) . . ?

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 -102.14(12) 2_565 . . . ?
Mn1 Ca1 O1 Mn1 102.14(12) . . . 2_565 ?
Mn1 Ca1 O1 C6 -134.5(3) . . . . ?
Mn1 Ca1 O1 C6 123.3(3) 2_565 . . . ?
Mn1 Ca1 O2 Mn1 39.19(11) 2_565 . . . ?
Mn1 Ca1 O2 C12 -172.7(4) . . . . ?
Mn1 Ca1 O2 C12 -133.5(4) 2_565 . . . ?
Mn1 Ca1 O4 C19 154.0(3) . . . . ?
Mn1 Ca1 O4 C19 -146.4(3) 2_565 . . . ?
Mn1 Ca1 N1 C1 -171.5(3) . . . . ?
Mn1 Ca1 N1 C1 133.4(3) 2_565 . . . ?
Mn1 Ca1 N1 C5 -47.2(3) 2_565 . . . ?
Mn1 Ca1 N1 C5 8.0(3) . . . . ?
Mn1 O1 C6 C5 -153.8(3) . . . . ?
Mn1 O1 C6 C5 85.7(4) 2_565 . . . ?
Mn1 O2 C12 C11 -7.7(5) . . . . ?
Mn1 O3 C18 C17 10.9(4) . . . . ?
Mn1 N2 C7 C8 -174.2(3) . . . . ?
Mn1 N2 C11 C10 175.1(3) . . . . ?
Mn1 N2 C11 C12 -4.8(5) . . . . ?
Mn1 N3 C13 C14 175.6(3) . . . . ?
Mn1 N3 C17 C16 -177.4(3) . . . . ?
Mn1 N3 C17 C18 2.2(4) . . . . ?
Ca1 Mn1 Ca1 Mn1 0.0 2_565 . . 2_565 ?
Ca1 Mn1 Ca1 O1 -49.82(11) 2_565 . . . ?
Ca1 Mn1 Ca1 O2 132.20(14) 2_565 . . . ?
Ca1 Mn1 Ca1 O3 21.20(6) 2_565 . . 2_565 ?
Ca1 Mn1 Ca1 O1W -22.4(6) 2_565 . . . ?
Ca1 Mn1 Ca1 O4 100.15(8) 2_565 . . . ?
Ca1 Mn1 Ca1 O5 -159.12(7) 2_565 . . 2_665 ?
Ca1 Mn1 Ca1 N1 -74.00(8) 2_565 . . . ?
Ca1 Mn1 O1 Mn1 -96.63(11) . . . 2_565 ?
Ca1 Mn1 O1 Mn1 43.37(8) 2_565 . . 2_565 ?
Ca1 Mn1 O1 Ca1 140.00(8) 2_565 . . . ?
Ca1 Mn1 O1 C6 136.1(3) . . . . ?
Ca1 Mn1 O1 C6 -83.9(3) 2_565 . . . ?
Ca1 Mn1 O2 Ca1 -83.92(15) 2_565 . . . ?
Ca1 Mn1 O2 C12 89.9(3) 2_565 . . . ?
Ca1 Mn1 O2 C12 173.8(4) . . . . ?
Ca1 Mn1 O3 Ca1 -79.50(16) . . . 2_565 ?
Ca1 Mn1 O3 C18 90.1(3) . . . . ?
Ca1 Mn1 O3 C18 169.6(3) 2_565 . . . ?
Ca1 Mn1 N2 C7 169.1(3) . . . . ?
Ca1 Mn1 N2 C7 36.0(3) 2_565 . . . ?
Ca1 Mn1 N2 C11 -7.5(3) . . . . ?
Ca1 Mn1 N2 C11 -140.6(3) 2_565 . . . ?
Ca1 Mn1 N3 C13 -174.9(3) 2_565 . . . ?
Ca1 Mn1 N3 C13 44.9(3) . . . . ?
Ca1 Mn1 N3 C17 -139.6(2) . . . . ?
Ca1 Mn1 N3 C17 0.6(3) 2_565 . . . ?
Ca1 O1 C6 C5 -27.5(4) . . . . ?
Ca1 O2 C12 C11 164.3(3) . . . . ?
Ca1 O3 C18 C17 178.2(2) 2_565 . . . ?
Ca1 O4 C19 O5 -3.1(6) . . . . ?
Ca1 O4 C19 C20 177.0(3) . . . . ?
Ca1 O5 C19 O4 -90.1(5) 2_665 . . . ?
Ca1 O5 C19 C20 89.8(4) 2_665 . . . ?
Ca1 N1 C1 C2 -179.6(3) . . . . ?
Ca1 N1 C5 C4 178.6(3) . . . . ?
Ca1 N1 C5 C6 -4.0(5) . . . . ?
Cl1 C24 C25 C20 -179.0(3) . . . . ?
O1 Mn1 Ca1 Mn1 49.82(11) . . . 2_565 ?
O1 Mn1 Ca1 Mn1 -27.67(6) 2_565 . . 2_565 ?
O1 Mn1 Ca1 O1 -77.49(13) 2_565 . . . ?
O1 Mn1 Ca1 O2 -177.98(18) . . . . ?
O1 Mn1 Ca1 O2 104.53(15) 2_565 . . . ?
O1 Mn1 Ca1 O3 71.02(13) . . . 2_565 ?
O1 Mn1 Ca1 O3 -6.47(9) 2_565 . . 2_565 ?
O1 Mn1 Ca1 O1W 27.4(6) . . . . ?
O1 Mn1 Ca1 O1W -50.1(6) 2_565 . . . ?
O1 Mn1 Ca1 O4 72.49(10) 2_565 . . . ?
O1 Mn1 Ca1 O4 149.98(14) . . . . ?
O1 Mn1 Ca1 O5 173.21(9) 2_565 . . 2_665 ?
O1 Mn1 Ca1 O5 -109.30(13) . . . 2_665 ?
O1 Mn1 Ca1 N1 -101.67(10) 2_565 . . . ?
O1 Mn1 Ca1 N1 -24.18(13) . . . . ?
O1 Mn1 O1 Mn1 0.001(2) 2_565 . . 2_565 ?
O1 Mn1 O1 Ca1 96.63(11) 2_565 . . . ?
O1 Mn1 O1 C6 -127.3(3) 2_565 . . . ?
O1 Mn1 O2 Ca1 -76.90(12) 2_565 . . . ?
O1 Mn1 O2 Ca1 1.43(12) . . . . ?
O1 Mn1 O2 C12 96.9(3) 2_565 . . . ?
O1 Mn1 O2 C12 175.3(3) . . . . ?
O1 Mn1 O3 Ca1 -80.25(13) . . . 2_565 ?
O1 Mn1 O3 Ca1 -2.30(11) 2_565 . . 2_565 ?
O1 Mn1 O3 C18 167.3(3) 2_565 . . . ?
O1 Mn1 O3 C18 89.3(3) . . . . ?
O1 Mn1 N2 C7 139.9(4) . . . . ?
O1 Mn1 N2 C7 80.5(3) 2_565 . . . ?
O1 Mn1 N2 C11 -36.7(6) . . . . ?
O1 Mn1 N2 C11 -96.1(3) 2_565 . . . ?
O1 Mn1 N3 C13 90.5(3) . . . . ?
O1 Mn1 N3 C13 169.0(3) 2_565 . . . ?
O1 Mn1 N3 C17 -94.0(3) . . . . ?
O1 Mn1 N3 C17 -15.5(5) 2_565 . . . ?
O1 Ca1 O2 Mn1 -1.26(11) . . . . ?
O1 Ca1 O2 C12 -174.0(4) . . . . ?
O1 Ca1 O4 C19 177.0(3) . . . . ?
O1 Ca1 N1 C1 173.6(4) . . . . ?
O1 Ca1 N1 C5 -7.0(3) . . . . ?
O2 Mn1 Ca1 Mn1 -132.20(14) . . . 2_565 ?
O2 Mn1 Ca1 O1 177.98(18) . . . . ?
O2 Mn1 Ca1 O3 -111.00(15) . . . 2_565 ?
O2 Mn1 Ca1 O1W -154.6(6) . . . . ?
O2 Mn1 Ca1 O4 -32.04(16) . . . . ?
O2 Mn1 Ca1 O5 68.68(15) . . . 2_665 ?
O2 Mn1 Ca1 N1 153.80(16) . . . . ?
O2 Mn1 O1 Mn1 -97.97(12) . . . 2_565 ?
O2 Mn1 O1 Ca1 -1.34(12) . . . . ?
O2 Mn1 O1 C6 134.7(3) . . . . ?
O2 Mn1 O3 Ca1 108.9(16) . . . 2_565 ?
O2 Mn1 O3 C18 -81.5(16) . . . . ?
O2 Mn1 N2 C7 177.2(4) . . . . ?
O2 Mn1 N2 C11 0.6(3) . . . . ?
O2 Mn1 N3 C13 2.9(3) . . . . ?
O2 Mn1 N3 C17 178.4(2) . . . . ?
O2 Ca1 O1 Mn1 1.15(10) . . . . ?
O2 Ca1 O1 Mn1 103.29(11) . . . 2_565 ?
O2 Ca1 O1 C6 -133.4(3) . . . . ?
O2 Ca1 O4 C19 137.5(4) . . . . ?
O2 Ca1 N1 C1 -155.3(3) . . . . ?
O2 Ca1 N1 C5 24.2(3) . . . . ?
O3 Mn1 Ca1 Mn1 48.77(14) . . . 2_565 ?
O3 Mn1 Ca1 O1 -1.05(18) . . . . ?
O3 Mn1 Ca1 O2 -179.03(19) . . . . ?
O3 Mn1 Ca1 O3 69.97(17) . . . 2_565 ?
O3 Mn1 Ca1 O1W 26.4(6) . . . . ?
O3 Mn1 Ca1 O4 148.93(16) . . . . ?
O3 Mn1 Ca1 O5 -110.35(16) . . . 2_665 ?
O3 Mn1 Ca1 N1 -25.23(17) . . . . ?
O3 Mn1 O1 Mn1 82.73(12) . . . 2_565 ?
O3 Mn1 O1 Ca1 179.36(11) . . . . ?
O3 Mn1 O1 C6 -44.6(3) . . . . ?
O3 Mn1 O2 Ca1 172.4(15) . . . . ?
O3 Mn1 O2 C12 -13.8(17) . . . . ?
O3 Mn1 N2 C7 -4.2(3) . . . . ?
O3 Mn1 N2 C11 179.2(3) . . . . ?
O3 Mn1 N3 C13 -172.8(3) . . . . ?
O3 Mn1 N3 C17 2.7(2) . . . . ?
O3 Ca1 O1 Mn1 -100.39(11) 2_565 . . . ?
O3 Ca1 O1 Mn1 1.75(8) 2_565 . . 2_565 ?
O3 Ca1 O1 C6 125.1(3) 2_565 . . . ?
O3 Ca1 O2 Mn1 67.23(13) 2_565 . . . ?
O3 Ca1 O2 C12 -105.5(4) 2_565 . . . ?
O3 Ca1 O4 C19 -128.0(3) 2_565 . . . ?
O3 Ca1 N1 C1 107.3(3) 2_565 . . . ?
O3 Ca1 N1 C5 -73.2(3) 2_565 . . . ?
O1W Ca1 O1 Mn1 -72.15(17) . . . 2_565 ?
O1W Ca1 O1 Mn1 -174.29(14) . . . . ?
O1W Ca1 O1 C6 51.2(3) . . . . ?
O1W Ca1 O2 Mn1 171.3(2) . . . . ?
O1W Ca1 O2 C12 -1.4(5) . . . . ?
O1W Ca1 O4 C19 -33.1(3) . . . . ?
O1W Ca1 N1 C1 15.2(3) . . . . ?
O1W Ca1 N1 C5 -165.4(3) . . . . ?
O4 Ca1 O1 Mn1 -41.66(18) . . . . ?
O4 Ca1 O1 Mn1 60.47(15) . . . 2_565 ?
O4 Ca1 O1 C6 -176.2(3) . . . . ?
O4 Ca1 O2 Mn1 148.32(15) . . . . ?
O4 Ca1 O2 C12 -24.4(4) . . . . ?
O4 Ca1 N1 C1 23.9(5) . . . . ?
O4 Ca1 N1 C5 -156.7(3) . . . . ?
O4 C19 C20 C21 17.2(6) . . . . ?
O4 C19 C20 C25 -164.6(4) . . . . ?
O5 Ca1 O1 Mn1 179.66(9) 2_665 . . 2_565 ?
O5 Ca1 O1 Mn1 77.52(12) 2_665 . . . ?
O5 Ca1 O1 C6 -57.0(3) 2_665 . . . ?
O5 Ca1 O2 Mn1 -111.53(14) 2_665 . . . ?
O5 Ca1 O2 C12 75.8(4) 2_665 . . . ?
O5 Ca1 O4 C19 55.1(3) 2_665 . . . ?
O5 Ca1 N1 C1 -75.7(3) 2_665 . . . ?
O5 Ca1 N1 C5 103.7(3) 2_665 . . . ?
O5 C19 C20 C21 -162.7(4) . . . . ?
O5 C19 C20 C25 15.4(6) . . . . ?
N1 Ca1 O1 Mn1 -104.59(11) . . . 2_565 ?
N1 Ca1 O1 Mn1 153.27(14) . . . . ?
N1 Ca1 O1 C6 18.8(3) . . . . ?
N1 Ca1 O2 Mn1 -32.01(19) . . . . ?
N1 Ca1 O2 C12 155.3(4) . . . . ?
N1 Ca1 O4 C19 -41.8(5) . . . . ?
N1 C1 C2 C3 0.4(7) . . . . ?
N1 C5 C6 O1 19.3(5) . . . . ?
N2 Mn1 Ca1 Mn1 -119.98(12) . . . 2_565 ?
N2 Mn1 Ca1 O1 -169.80(16) . . . . ?
N2 Mn1 Ca1 O2 12.22(18) . . . . ?
N2 Mn1 Ca1 O3 -98.78(13) . . . 2_565 ?
N2 Mn1 Ca1 O1W -142.4(6) . . . . ?
N2 Mn1 Ca1 O4 -19.82(14) . . . . ?
N2 Mn1 Ca1 O5 80.90(13) . . . 2_665 ?
N2 Mn1 Ca1 N1 166.02(14) . . . . ?
N2 Mn1 O1 Mn1 -61.0(5) . . . 2_565 ?
N2 Mn1 O1 Ca1 35.6(5) . . . . ?
N2 Mn1 O1 C6 171.6(4) . . . . ?
N2 Mn1 O2 Ca1 -169.58(15) . . . . ?
N2 Mn1 O2 C12 4.3(3) . . . . ?
N2 Mn1 O3 Ca1 90.98(13) . . . 2_565 ?
N2 Mn1 O3 C18 -99.4(3) . . . . ?
N2 Mn1 N3 C13 -79.1(3) . . . . ?
N2 Mn1 N3 C17 96.4(3) . . . . ?
N2 C7 C8 C9 -1.0(6) . . . . ?
N2 C11 C12 O2 7.8(6) . . . . ?
N3 Mn1 Ca1 Mn1 138.74(9) . . . 2_565 ?
N3 Mn1 Ca1 O1 88.92(14) . . . . ?
N3 Mn1 Ca1 O2 -89.06(16) . . . . ?
N3 Mn1 Ca1 O3 159.94(11) . . . 2_565 ?
N3 Mn1 Ca1 O1W 116.4(6) . . . . ?
N3 Mn1 Ca1 O4 -121.10(12) . . . . ?
N3 Mn1 Ca1 O5 -20.38(11) . . . 2_665 ?
N3 Mn1 Ca1 N1 64.74(12) . . . . ?
N3 Mn1 O1 Mn1 163.57(12) . . . 2_565 ?
N3 Mn1 O1 Ca1 -99.80(12) . . . . ?
N3 Mn1 O1 C6 36.3(3) . . . . ?
N3 Mn1 O2 Ca1 99.16(13) . . . . ?
N3 Mn1 O2 C12 -87.0(3) . . . . ?
N3 Mn1 O3 Ca1 -177.20(13) . . . 2_565 ?
N3 Mn1 O3 C18 -7.6(3) . . . . ?
N3 Mn1 N2 C7 -84.2(3) . . . . ?
N3 Mn1 N2 C11 99.2(3) . . . . ?
N3 C13 C14 C15 0.7(6) . . . . ?
N3 C17 C18 O3 -7.8(5) . . . . ?
C1 N1 C5 C4 -1.9(6) . . . . ?
C1 N1 C5 C6 175.5(4) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 N1 1.6(7) . . . . ?
C3 C4 C5 C6 -175.7(4) . . . . ?
C4 C5 C6 O1 -163.2(4) . . . . ?
C5 N1 C1 C2 0.9(7) . . . . ?
C7 N2 C11 C10 -1.8(6) . . . . ?
C7 N2 C11 C12 178.3(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
C9 C10 C11 N2 0.2(7) . . . . ?
C9 C10 C11 C12 -179.9(4) . . . . ?
C10 C11 C12 O2 -172.1(4) . . . . ?
C11 N2 C7 C8 2.2(6) . . . . ?
C13 N3 C17 C16 -1.3(5) . . . . ?
C13 N3 C17 C18 178.2(3) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 N3 1.2(6) . . . . ?
C15 C16 C17 C18 -178.3(4) . . . . ?
C16 C17 C18 O3 171.7(4) . . . . ?
C17 N3 C13 C14 0.4(6) . . . . ?
C19 C20 C21 C22 177.2(4) . . . . ?
C19 C20 C25 C24 -178.9(4) . . . . ?
C20 C21 C22 C23 1.4(7) . . . . ?
C21 C20 C25 C24 -0.8(6) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 Cl1 179.5(4) . . . . ?
C22 C23 C24 C25 -1.5(7) . . . . ?
C23 C24 C25 C20 2.0(7) . . . . ?
C25 C20 C21 C22 -0.9(7) . . . . ?
O10X Cl3 O13 O9X 156.5(13) . . . 1_545 ?
O10X Cl3 O14X O14X 133(6) . . . 2_657 ?
O11X Cl3 O13 O9X -103.4(16) . . . 1_545 ?
O11X Cl3 O14X O14X 4(5) . . . 2_657 ?
O10 Cl3 O13 O9X 167.0(11) . . . 1_545 ?
O10 Cl3 O14X O14X 130(7) . . . 2_657 ?
O11 Cl3 O13 O9X -79.1(13) . . . 1_545 ?
O11 Cl3 O14X O14X 3(6) . . . 2_657 ?
O12 Cl3 O13 O9X 41.4(13) . . . 1_545 ?
O12 Cl3 O14X O14X -113(6) . . . 2_657 ?
O12X Cl3 O13 O9X -90.7(18) . . . 1_545 ?
O12X Cl3 O14X O14X 1(6) . . . 2_657 ?
O13 Cl3 O14X O14X 100(6) . . . 2_657 ?
O13 O9X Cl2 O6 56.4(15) 1_565 . . . ?
O13 O9X Cl2 O6X 74.7(16) 1_565 . . . ?
O13 O9X Cl2 O7 -150.1(15) 1_565 . . . ?
O13 O9X Cl2 O7X 176.5(15) 1_565 . . . ?
O13 O9X Cl2 O8 -174(3) 1_565 . . . ?
O13 O9X Cl2 O9 -44.8(13) 1_565 . . . ?
O13 O9X Cl2 O8X 175.0(15) 1_565 . . . ?
O13X Cl3 O13 O9X 46.0(18) . . . 1_545 ?
O13X Cl3 O14X O14X -107(6) . . . 2_657 ?
O14X Cl3 O13 O9X -171.2(18) . . . 1_545 ?

_olex2_date_sample_data_collection 2014-03-25
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2434_sime
_database_code_depnum_ccdc_archive 'CCDC 1550029'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-16 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 H42 Ca2 Cl4 Mn2 N8 O18, 2(C3 H6 O)'
_chemical_formula_sum            'C46 H54 Ca2 Cl4 Mn2 N8 O20'
_chemical_formula_weight         1370.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H40 O8 N4 Mn4 Ca1'
_chemical_oxdiff_usercomment     '0.03 x 0.1 x 0.2 rosu '
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                   24.660(2)
_cell_length_b                   11.8933(10)
_cell_length_c                   20.3808(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.529(7)
_cell_angle_gamma                90.00
_cell_volume                     5700.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      24.7360
_cell_measurement_theta_min      1.7280
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14020
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   21.00   46.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6314   83.0000   39.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   16.00   86.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6314   38.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   14.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.2096  -99.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   52.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6314  -99.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega  -24.00   22.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.2096  -99.0000   26.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -79.00  -54.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.2096 -178.0000  -60.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0048702000
_diffrn_orient_matrix_UB_12      0.0485486000
_diffrn_orient_matrix_UB_13      0.0175768000
_diffrn_orient_matrix_UB_21      -0.0281602000
_diffrn_orient_matrix_UB_22      -0.0185675000
_diffrn_orient_matrix_UB_23      -0.0038752000
_diffrn_orient_matrix_UB_31      0.0097302000
_diffrn_orient_matrix_UB_32      -0.0291653000
_diffrn_orient_matrix_UB_33      0.0317463000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_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                3317
_reflns_number_total             5019
_reflns_odcompleteness_completeness 85.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.16
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.038
_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)+(0.0945P)²+30.9546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2199
_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, All C(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C23X-C22 \\sim C23-C22 \\sim C23X-C21 \\sim C23-C21
 with sigma of 0.01
 O9-C23X \\sim O9X-C23
 with sigma of 0.01
 Cl1-C20 \\sim Cl1X-C20 \\sim Cl2-C20
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O9) = Uanis(C21) = Uanis(C23X) = Uanis(C22) = Uanis(C23) = Uanis(O9X)
4. Others
 Fixed Sof: H20(0.5) H20A(0.25) H20B(0.25) H21D(0.5) H21E(0.5) H21F(0.5)
 H21A(0.5) H21B(0.5) H21C(0.5) H22D(0.5) H22E(0.5) H22F(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) Cl1(0.75) Cl2(0.75) O9X(0.5) C23(0.5) Cl1X(0.5) O9(0.5)
 C23X(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), C20(H20,H20A,H20B), C21(H21D,H21E,H21F), C21(H21A,H21B,H21C),
 C22(H22D,H22E,H22F), C22(H22A,H22B,H22C)
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)
;
_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_refinement_flags_posn
Mn1 Mn 0.23203(4) 0.62474(8) 0.47028(4) 0.0217(3) Uani 1 d . . .
Ca1 Ca 0.28361(5) 0.79883(11) 0.36891(6) 0.0218(3) Uani 1 d . . .
O1 O 0.28499(18) 0.6227(4) 0.4224(2) 0.0273(11) Uani 1 d . . .
O1W O 0.3290(2) 0.9639(5) 0.3402(3) 0.0501(14) Uani 1 d . . .
H1WA H 0.3653 0.9563 0.3573 0.075 Uiso 1 d . . R
H1WB H 0.3269 1.0254 0.3612 0.075 Uiso 1 d . . R
O2 O 0.18013(17) 0.6206(4) 0.5213(2) 0.0246(10) Uani 1 d . . .
O3 O 0.21583(17) 0.7783(4) 0.43497(19) 0.0226(10) Uani 1 d . . .
O4 O 0.2639(3) 0.8040(5) 0.2333(3) 0.0562(16) Uani 1 d . . .
O5 O 0.2241(3) 0.6774(5) 0.2767(3) 0.0530(15) Uani 1 d . . .
O6 O 0.1995(2) 0.6977(5) 0.1663(2) 0.0512(15) Uani 1 d . . .
O7 O 0.3767(2) 0.7396(4) 0.3827(3) 0.0420(13) Uani 1 d . . .
O8 O 0.4355(2) 0.8760(6) 0.3700(3) 0.0622(18) Uani 1 d . . .
N1 N 0.2708(2) 0.4734(4) 0.5063(2) 0.0246(12) Uani 1 d . . .
N2 N 0.1604(2) 0.5321(5) 0.3983(3) 0.0304(13) Uani 1 d . . .
N3 N 0.1963(2) 0.9170(5) 0.3257(2) 0.0282(13) Uani 1 d . . .
N4 N 0.2288(3) 0.7272(6) 0.2245(3) 0.0395(15) Uani 1 d . . .
C1 C 0.2611(3) 0.4067(5) 0.5549(3) 0.0240(15) Uani 1 d . . .
H1 H 0.2330 0.4271 0.5745 0.029 Uiso 1 calc . . R
C2 C 0.2911(3) 0.3098(6) 0.5764(3) 0.0342(17) Uani 1 d . . .
H2 H 0.2834 0.2647 0.6098 0.041 Uiso 1 calc . . R
C3 C 0.3334(3) 0.2801(6) 0.5474(3) 0.0350(17) Uani 1 d . . .
H3 H 0.3549 0.2155 0.5618 0.042 Uiso 1 calc . . R
C4 C 0.3430(3) 0.3481(6) 0.4968(4) 0.0367(18) Uani 1 d . . .
H4 H 0.3709 0.3294 0.4765 0.044 Uiso 1 calc . . R
C5 C 0.3107(3) 0.4435(6) 0.4770(3) 0.0297(16) Uani 1 d . . .
C6 C 0.3168(3) 0.5239(6) 0.4219(4) 0.042(2) Uani 1 d . . .
H6A H 0.3566 0.5431 0.4303 0.050 Uiso 1 calc . . R
H6B H 0.3033 0.4881 0.3771 0.050 Uiso 1 calc . . R
C7 C 0.1568(4) 0.4791(6) 0.3383(3) 0.044(2) Uani 1 d . . .
H7 H 0.1871 0.4838 0.3201 0.053 Uiso 1 calc . . R
C8 C 0.1094(4) 0.4186(7) 0.3039(4) 0.063(3) Uani 1 d . . .
H8 H 0.1078 0.3817 0.2632 0.075 Uiso 1 calc . . R
C9 C 0.0634(4) 0.4126(8) 0.3307(4) 0.066(3) Uani 1 d . . .
H9 H 0.0313 0.3709 0.3084 0.080 Uiso 1 calc . . R
C10 C 0.0664(3) 0.4687(7) 0.3898(4) 0.048(2) Uani 1 d . . .
H10 H 0.0357 0.4692 0.4073 0.058 Uiso 1 calc . . R
C11 C 0.1164(3) 0.5254(6) 0.4235(3) 0.0308(16) Uani 1 d . . .
C12 C 0.1239(3) 0.5856(6) 0.4910(3) 0.0333(17) Uani 1 d . . .
H12A H 0.0990 0.6506 0.4831 0.040 Uiso 1 calc . . R
H12B H 0.1128 0.5357 0.5224 0.040 Uiso 1 calc . . R
C13 C 0.1904(3) 0.9986(6) 0.2778(3) 0.0401(19) Uani 1 d . . .
H13 H 0.2198 1.0087 0.2586 0.048 Uiso 1 calc . . R
C14 C 0.1441(4) 1.0670(8) 0.2556(4) 0.052(2) Uani 1 d . . .
H14 H 0.1416 1.1199 0.2212 0.063 Uiso 1 calc . . R
C15 C 0.1010(4) 1.0557(8) 0.2857(4) 0.056(2) Uani 1 d . . .
H15 H 0.0695 1.1027 0.2727 0.067 Uiso 1 calc . . R
C16 C 0.1053(3) 0.9749(7) 0.3345(4) 0.045(2) Uani 1 d . . .
H16 H 0.0768 0.9661 0.3553 0.053 Uiso 1 calc . . R
C17 C 0.1535(3) 0.9055(6) 0.3529(3) 0.0287(16) Uani 1 d . . .
C18 C 0.1590(3) 0.8133(6) 0.4051(3) 0.0307(16) Uani 1 d . . .
H18A H 0.1439 0.8396 0.4411 0.037 Uiso 1 calc . . R
H18B H 0.1364 0.7493 0.3830 0.037 Uiso 1 calc . . R
C19 C 0.4247(4) 0.7834(8) 0.3913(4) 0.052(2) Uani 1 d D . .
C20 C 0.4775(4) 0.7258(6) 0.4406(4) 0.081(3) Uani 1 d . . D
H20 H 0.5044 0.7795 0.4695 0.097 Uiso 0.50 d A 1 R
H20A H 0.4647 0.6686 0.4665 0.097 Uiso 0.25 d A 2 R
H20B H 0.4987 0.6906 0.4131 0.097 Uiso 0.25 d A 2 R
C21 C 0.5719(6) 0.6610(12) 0.6492(7) 0.117(2) Uani 1 d . . D
H21D H 0.5936 0.6979 0.6235 0.175 Uiso 0.50 d B 2 R
H21E H 0.5970 0.6373 0.6929 0.175 Uiso 0.50 d B 2 R
H21F H 0.5530 0.5966 0.6241 0.175 Uiso 0.50 d B 2 R
H21A H 0.6073 0.6525 0.6851 0.175 Uiso 0.50 d B 1 R
H21B H 0.5415 0.6320 0.6647 0.175 Uiso 0.50 d B 1 R
H21C H 0.5736 0.6202 0.6092 0.175 Uiso 0.50 d B 1 R
C22 C 0.5625(6) 0.8368(11) 0.6993(7) 0.117(2) Uani 1 d . . D
H22D H 0.5877 0.8094 0.7420 0.175 Uiso 0.50 d C 2 R
H22E H 0.5843 0.8700 0.6725 0.175 Uiso 0.50 d C 2 R
H22F H 0.5375 0.8922 0.7086 0.175 Uiso 0.50 d C 2 R
H22A H 0.5323 0.8042 0.7138 0.175 Uiso 0.50 d C 1 R
H22B H 0.5981 0.8247 0.7342 0.175 Uiso 0.50 d C 1 R
H22C H 0.5560 0.9160 0.6921 0.175 Uiso 0.50 d C 1 R
Cl1 Cl 0.4601(3) 0.6125(6) 0.4901(3) 0.156(3) Uani 0.75 d D 1 D
Cl2 Cl 0.50817(14) 0.6471(3) 0.3844(2) 0.0867(12) Uani 0.75 d D 1 D
O9X O 0.5553(8) 0.8217(16) 0.5745(8) 0.117(2) Uani 0.50 d E 1 D
C23 C 0.5603(13) 0.7858(14) 0.6286(11) 0.117(2) Uani 0.50 d E 1 D
Cl1X Cl 0.5258(2) 0.8223(6) 0.5022(3) 0.097(2) Uani 0.50 d D 2 D
O9 O 0.4783(7) 0.7315(16) 0.6333(9) 0.117(2) Uani 0.50 d E 2 D
C23X C 0.5258(10) 0.7390(16) 0.6607(14) 0.117(2) Uani 0.50 d E 2 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 Mn1 3.2379(19) 7_566 ?
Mn1 Ca1 3.5324(14) 7_566 ?
Mn1 O1 1.851(4) . ?
Mn1 O2 1.877(4) . ?
Mn1 O3 1.960(4) . ?
Mn1 O3 2.284(4) 7_566 ?
Mn1 N1 2.065(5) . ?
Mn1 N2 2.220(5) . ?
Ca1 Mn1 3.5323(14) 7_566 ?
Ca1 O1 2.357(4) . ?
Ca1 O1W 2.417(5) . ?
Ca1 O2 2.350(4) 7_566 ?
Ca1 O3 2.454(4) . ?
Ca1 O4 2.659(6) . ?
Ca1 O5 2.472(6) . ?
Ca1 O7 2.337(5) . ?
Ca1 N3 2.499(6) . ?
O1 C6 1.415(8) . ?
O1W H1WA 0.8615 . ?
O1W H1WB 0.8580 . ?
O2 Ca1 2.350(4) 7_566 ?
O2 C12 1.401(8) . ?
O3 Mn1 2.284(4) 7_566 ?
O3 C18 1.411(8) . ?
O4 N4 1.233(8) . ?
O5 N4 1.253(7) . ?
O6 N4 1.241(8) . ?
O7 C19 1.255(10) . ?
O8 C19 1.242(10) . ?
N1 C1 1.347(7) . ?
N1 C5 1.344(8) . ?
N2 C7 1.355(8) . ?
N2 C11 1.335(8) . ?
N3 C13 1.353(9) . ?
N3 C17 1.338(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(10) . ?
C5 C6 1.518(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.372(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.359(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(10) . ?
C11 C12 1.512(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.362(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(10) . ?
C17 C18 1.505(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.545(12) . ?
C20 H20 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9699 . ?
C20 Cl1 1.810(7) . ?
C20 Cl2 1.812(7) . ?
C20 Cl1X 1.848(7) . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9601 . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9601 . ?
C21 C23 1.546(15) . ?
C21 C23X 1.540(15) . ?
C22 H22D 0.9598 . ?
C22 H22E 0.9601 . ?
C22 H22F 0.9601 . ?
C22 H22A 0.9602 . ?
C22 H22B 0.9599 . ?
C22 H22C 0.9598 . ?
C22 C23 1.550(15) . ?
C22 C23X 1.537(15) . ?
Cl1 H20A 0.8499 . ?
Cl2 H20B 0.8639 . ?
O9X C23 1.15(2) . ?
Cl1X H20 0.8781 . ?
O9 C23X 1.14(2) . ?

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
Mn1 Mn1 Ca1 60.67(3) 7_566 7_566 ?
O1 Mn1 Mn1 92.98(15) . 7_566 ?
O1 Mn1 Ca1 141.63(15) . 7_566 ?
O1 Mn1 O2 177.2(2) . . ?
O1 Mn1 O3 85.22(18) . . ?
O1 Mn1 O3 98.36(17) . 7_566 ?
O1 Mn1 N1 81.45(19) . . ?
O1 Mn1 N2 101.1(2) . . ?
O2 Mn1 Mn1 88.44(13) . 7_566 ?
O2 Mn1 Ca1 37.78(13) . 7_566 ?
O2 Mn1 O3 97.50(18) . . ?
O2 Mn1 O3 81.33(16) . 7_566 ?
O2 Mn1 N1 95.74(19) . . ?
O2 Mn1 N2 79.23(19) . . ?
O3 Mn1 Mn1 44.13(12) . 7_566 ?
O3 Mn1 Mn1 36.69(11) 7_566 7_566 ?
O3 Mn1 Ca1 43.66(10) 7_566 7_566 ?
O3 Mn1 Ca1 91.93(12) . 7_566 ?
O3 Mn1 O3 80.82(16) . 7_566 ?
O3 Mn1 N1 164.50(19) . . ?
O3 Mn1 N2 100.73(19) . . ?
N1 Mn1 Mn1 128.58(15) . 7_566 ?
N1 Mn1 Ca1 93.61(13) . 7_566 ?
N1 Mn1 O3 93.28(18) . 7_566 ?
N1 Mn1 N2 89.6(2) . . ?
N2 Mn1 Mn1 141.05(16) . 7_566 ?
N2 Mn1 Ca1 116.96(14) . 7_566 ?
N2 Mn1 O3 160.53(17) . 7_566 ?
O1 Ca1 Mn1 77.88(10) . 7_566 ?
O1 Ca1 O1W 152.92(18) . . ?
O1 Ca1 O3 64.87(14) . . ?
O1 Ca1 O4 118.29(17) . . ?
O1 Ca1 O5 75.82(17) . . ?
O1 Ca1 N3 123.62(17) . . ?
O1W Ca1 Mn1 101.74(13) . 7_566 ?
O1W Ca1 O3 130.93(17) . . ?
O1W Ca1 O4 71.50(18) . . ?
O1W Ca1 O5 120.17(18) . . ?
O1W Ca1 N3 82.58(18) . . ?
O2 Ca1 Mn1 29.30(10) 7_566 7_566 ?
O2 Ca1 O1 88.50(15) 7_566 . ?
O2 Ca1 O1W 80.10(17) 7_566 . ?
O2 Ca1 O3 69.19(14) 7_566 . ?
O2 Ca1 O4 151.46(18) 7_566 . ?
O2 Ca1 O5 158.58(17) 7_566 . ?
O2 Ca1 N3 98.43(16) 7_566 . ?
O3 Ca1 Mn1 39.98(10) . 7_566 ?
O3 Ca1 O4 129.15(17) . . ?
O3 Ca1 O5 90.71(16) . . ?
O3 Ca1 N3 65.94(15) . . ?
O4 Ca1 Mn1 157.18(14) . 7_566 ?
O5 Ca1 Mn1 130.54(13) . 7_566 ?
O5 Ca1 O4 48.89(17) . . ?
O5 Ca1 N3 78.99(18) . . ?
O7 Ca1 Mn1 110.13(13) . 7_566 ?
O7 Ca1 O1 78.45(17) . . ?
O7 Ca1 O1W 76.33(19) . . ?
O7 Ca1 O2 86.01(16) . 7_566 ?
O7 Ca1 O3 135.35(16) . . ?
O7 Ca1 O4 89.81(18) . . ?
O7 Ca1 O5 104.62(19) . . ?
O7 Ca1 N3 157.38(18) . . ?
N3 Ca1 Mn1 81.90(11) . 7_566 ?
N3 Ca1 O4 75.67(17) . . ?
Mn1 O1 Ca1 108.5(2) . . ?
C6 O1 Mn1 119.7(4) . . ?
C6 O1 Ca1 131.7(3) . . ?
Ca1 O1W H1WA 108.5 . . ?
Ca1 O1W H1WB 117.9 . . ?
H1WA O1W H1WB 95.7 . . ?
Mn1 O2 Ca1 112.91(19) . 7_566 ?
C12 O2 Mn1 120.9(4) . . ?
C12 O2 Ca1 125.7(4) . 7_566 ?
Mn1 O3 Mn1 99.18(16) . 7_566 ?
Mn1 O3 Ca1 96.35(15) 7_566 . ?
Mn1 O3 Ca1 101.36(17) . . ?
C18 O3 Mn1 116.7(4) . 7_566 ?
C18 O3 Mn1 119.9(4) . . ?
C18 O3 Ca1 119.0(3) . . ?
N4 O4 Ca1 92.0(4) . . ?
N4 O5 Ca1 100.5(4) . . ?
C19 O7 Ca1 137.9(6) . . ?
C1 N1 Mn1 127.5(4) . . ?
C5 N1 Mn1 113.3(4) . . ?
C5 N1 C1 119.1(6) . . ?
C7 N2 Mn1 130.5(5) . . ?
C11 N2 Mn1 110.6(4) . . ?
C11 N2 C7 118.7(6) . . ?
C13 N3 Ca1 123.5(5) . . ?
C17 N3 Ca1 119.9(4) . . ?
C17 N3 C13 116.5(6) . . ?
O4 N4 O5 117.9(6) . . ?
O4 N4 O6 122.0(6) . . ?
O6 N4 O5 120.1(7) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(6) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(6) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.8(6) . . ?
N1 C5 C6 114.3(6) . . ?
C4 C5 C6 124.0(6) . . ?
O1 C6 C5 109.8(5) . . ?
O1 C6 H6A 109.7 . . ?
O1 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7 119.4 . . ?
N2 C7 C8 121.2(8) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(8) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(8) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(8) . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 122.7(7) . . ?
N2 C11 C12 115.6(6) . . ?
C10 C11 C12 121.8(7) . . ?
O2 C12 C11 112.0(5) . . ?
O2 C12 H12A 109.2 . . ?
O2 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 H13 117.8 . . ?
N3 C13 C14 124.4(7) . . ?
C14 C13 H13 117.8 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.3(7) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(8) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(7) . . ?
C17 C16 H16 120.6 . . ?
N3 C17 C16 122.6(6) . . ?
N3 C17 C18 116.9(6) . . ?
C16 C17 C18 120.4(6) . . ?
O3 C18 C17 112.7(5) . . ?
O3 C18 H18A 109.0 . . ?
O3 C18 H18B 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O7 C19 C20 118.7(8) . . ?
O8 C19 O7 127.8(8) . . ?
O8 C19 C20 113.1(8) . . ?
C19 C20 H20 112.8 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.2 . . ?
C19 C20 Cl1 113.5(6) . . ?
C19 C20 Cl2 104.4(5) . . ?
C19 C20 Cl1X 114.3(6) . . ?
H20 C20 H20A 113.7 . . ?
H20 C20 H20B 104.1 . . ?
H20A C20 H20B 109.5 . . ?
Cl1 C20 H20 112.4 . . ?
Cl1 C20 H20A 5.5 . . ?
Cl1 C20 H20B 105.1 . . ?
Cl1 C20 Cl2 100.5(5) . . ?
Cl1 C20 Cl1X 107.2(5) . . ?
Cl2 C20 H20 112.4 . . ?
Cl2 C20 H20A 104.4 . . ?
Cl2 C20 H20B 8.3 . . ?
Cl2 C20 Cl1X 116.3(5) . . ?
Cl1X C20 H20 5.6 . . ?
Cl1X C20 H20A 108.3 . . ?
Cl1X C20 H20B 108.1 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21D C21 H21A 86.4 . . ?
H21D C21 H21B 163.9 . . ?
H21D C21 H21C 66.0 . . ?
H21E C21 H21F 109.5 . . ?
H21E C21 H21A 23.1 . . ?
H21E C21 H21B 86.5 . . ?
H21E C21 H21C 117.4 . . ?
H21F C21 H21A 120.4 . . ?
H21F C21 H21B 65.6 . . ?
H21F C21 H21C 44.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C21 H21D 60.0 . . ?
C23 C21 H21E 123.3 . . ?
C23 C21 H21F 126.9 . . ?
C23 C21 H21A 111.0 . . ?
C23 C21 H21B 109.6 . . ?
C23 C21 H21C 107.8 . . ?
C23X C21 H21D 111.5 . . ?
C23X C21 H21E 109.5 . . ?
C23X C21 H21F 107.4 . . ?
C23X C21 H21A 119.4 . . ?
C23X C21 H21B 58.7 . . ?
C23X C21 H21C 130.9 . . ?
C23X C21 C23 51.6(14) . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22D C22 H22A 86.3 . . ?
H22D C22 H22B 23.1 . . ?
H22D C22 H22C 120.3 . . ?
H22E C22 H22F 109.5 . . ?
H22E C22 H22A 163.6 . . ?
H22E C22 H22B 86.5 . . ?
H22E C22 H22C 66.8 . . ?
H22F C22 H22A 67.2 . . ?
H22F C22 H22B 117.1 . . ?
H22F C22 H22C 43.0 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22D 122.8 . . ?
C23 C22 H22E 60.0 . . ?
C23 C22 H22F 127.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 113.5 . . ?
C23 C22 H22C 106.5 . . ?
C23X C22 H22D 109.1 . . ?
C23X C22 H22E 111.4 . . ?
C23X C22 H22F 107.8 . . ?
C23X C22 H22A 57.3 . . ?
C23X C22 H22B 122.2 . . ?
C23X C22 H22C 128.2 . . ?
C23X C22 C23 51.6(14) . . ?
C20 Cl1 H20A 6.3 . . ?
C20 Cl2 H20B 9.4 . . ?
C21 C23 H21D 37.9 . . ?
C21 C23 C22 99.8(14) . . ?
C21 C23 H22E 121.4 . . ?
H21D C23 H22E 117.9 . . ?
C22 C23 H21D 121.5 . . ?
C22 C23 H22E 37.9 . . ?
O9X C23 C21 125.0(16) . . ?
O9X C23 H21D 96.1 . . ?
O9X C23 C22 135.1(18) . . ?
O9X C23 H22E 105.0 . . ?
C20 Cl1X H20 6.2 . . ?
C21 C23X H21B 38.2 . . ?
C21 C23X H22A 124.9 . . ?
H21B C23X H22A 124.1 . . ?
C22 C23X C21 100.6(15) . . ?
C22 C23X H21B 125.3 . . ?
C22 C23X H22A 38.4 . . ?
O9 C23X C21 125.1(17) . . ?
O9 C23X H21B 101.2 . . ?
O9 C23X C22 132.2(18) . . ?
O9 C23X H22A 107.9 . . ?

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 Mn1 O1 Ca1 -42.58(17) 7_566 . . . ?
Mn1 Mn1 O1 C6 138.7(5) 7_566 . . . ?
Mn1 Mn1 O2 Ca1 -40.14(18) 7_566 . . 7_566 ?
Mn1 Mn1 O2 C12 132.1(5) 7_566 . . . ?
Mn1 Mn1 O3 Ca1 98.44(19) 7_566 . . . ?
Mn1 Mn1 O3 C18 -128.2(4) 7_566 . . . ?
Mn1 Mn1 N1 C1 87.8(5) 7_566 . . . ?
Mn1 Mn1 N1 C5 -90.7(5) 7_566 . . . ?
Mn1 Mn1 N2 C7 114.3(6) 7_566 . . . ?
Mn1 Mn1 N2 C11 -70.1(5) 7_566 . . . ?
Mn1 Ca1 O1 Mn1 39.31(17) 7_566 . . . ?
Mn1 Ca1 O1 C6 -142.1(6) 7_566 . . . ?
Mn1 Ca1 O3 Mn1 -100.72(19) 7_566 . . . ?
Mn1 Ca1 O3 C18 125.4(5) 7_566 . . . ?
Mn1 Ca1 O4 N4 -93.8(5) 7_566 . . . ?
Mn1 Ca1 O5 N4 144.9(4) 7_566 . . . ?
Mn1 Ca1 O7 C19 -78.0(7) 7_566 . . . ?
Mn1 Ca1 N3 C13 131.3(5) 7_566 . . . ?
Mn1 Ca1 N3 C17 -44.9(5) 7_566 . . . ?
Mn1 O1 C6 C5 -13.8(8) . . . . ?
Mn1 O2 C12 C11 15.3(8) . . . . ?
Mn1 O3 C18 C17 87.5(5) 7_566 . . . ?
Mn1 O3 C18 C17 -152.8(4) . . . . ?
Mn1 N1 C1 C2 -177.5(5) . . . . ?
Mn1 N1 C5 C4 176.8(5) . . . . ?
Mn1 N1 C5 C6 -2.7(7) . . . . ?
Mn1 N2 C7 C8 174.8(6) . . . . ?
Mn1 N2 C11 C10 -178.0(6) . . . . ?
Mn1 N2 C11 C12 3.1(7) . . . . ?
Ca1 Mn1 O1 Ca1 -86.2(2) 7_566 . . . ?
Ca1 Mn1 O1 C6 95.1(5) 7_566 . . . ?
Ca1 Mn1 O2 C12 172.3(6) 7_566 . . . ?
Ca1 Mn1 O3 Mn1 42.39(12) 7_566 . . 7_566 ?
Ca1 Mn1 O3 Ca1 140.82(12) 7_566 . . . ?
Ca1 Mn1 O3 C18 -85.8(4) 7_566 . . . ?
Ca1 Mn1 N1 C1 33.1(5) 7_566 . . . ?
Ca1 Mn1 N1 C5 -145.4(4) 7_566 . . . ?
Ca1 Mn1 N2 C7 -169.9(6) 7_566 . . . ?
Ca1 Mn1 N2 C11 5.7(5) 7_566 . . . ?
Ca1 O1 C6 C5 167.8(4) . . . . ?
Ca1 O2 C12 C11 -173.5(4) 7_566 . . . ?
Ca1 O3 C18 C17 -27.4(7) . . . . ?
Ca1 O4 N4 O5 -8.2(6) . . . . ?
Ca1 O4 N4 O6 173.1(6) . . . . ?
Ca1 O5 N4 O4 8.9(7) . . . . ?
Ca1 O5 N4 O6 -172.3(5) . . . . ?
Ca1 O7 C19 O8 -30.6(13) . . . . ?
Ca1 O7 C19 C20 141.6(6) . . . . ?
Ca1 N3 C13 C14 -177.2(6) . . . . ?
Ca1 N3 C17 C16 175.1(5) . . . . ?
Ca1 N3 C17 C18 -5.0(8) . . . . ?
O1 Mn1 O2 Ca1 80(4) . . . 7_566 ?
O1 Mn1 O2 C12 -108(4) . . . . ?
O1 Mn1 O3 Mn1 -99.27(19) . . . 7_566 ?
O1 Mn1 O3 Ca1 -0.84(18) . . . . ?
O1 Mn1 O3 C18 132.6(4) . . . . ?
O1 Mn1 N1 C1 174.8(5) . . . . ?
O1 Mn1 N1 C5 -3.7(5) . . . . ?
O1 Mn1 N2 C7 5.2(6) . . . . ?
O1 Mn1 N2 C11 -179.2(5) . . . . ?
O1 Ca1 O3 Mn1 101.45(18) . . . 7_566 ?
O1 Ca1 O3 Mn1 0.72(16) . . . . ?
O1 Ca1 O3 C18 -133.2(4) . . . . ?
O1 Ca1 O4 N4 37.8(5) . . . . ?
O1 Ca1 O5 N4 -155.2(4) . . . . ?
O1 Ca1 O7 C19 -150.4(7) . . . . ?
O1 Ca1 N3 C13 -159.2(5) . . . . ?
O1 Ca1 N3 C17 24.7(5) . . . . ?
O1W Ca1 O1 Mn1 131.4(3) . . . . ?
O1W Ca1 O1 C6 -50.0(8) . . . . ?
O1W Ca1 O3 Mn1 -52.1(3) . . . 7_566 ?
O1W Ca1 O3 Mn1 -152.78(19) . . . . ?
O1W Ca1 O3 C18 73.3(5) . . . . ?
O1W Ca1 O4 N4 -169.8(5) . . . . ?
O1W Ca1 O5 N4 1.0(5) . . . . ?
O1W Ca1 O7 C19 19.7(7) . . . . ?
O1W Ca1 N3 C13 28.2(5) . . . . ?
O1W Ca1 N3 C17 -147.9(5) . . . . ?
O2 Mn1 O1 Ca1 -162(4) . . . . ?
O2 Mn1 O1 C6 19(4) . . . . ?
O2 Mn1 O3 Mn1 79.91(18) . . . 7_566 ?
O2 Mn1 O3 Ca1 178.34(16) . . . . ?
O2 Mn1 O3 C18 -48.3(4) . . . . ?
O2 Mn1 N1 C1 -4.7(5) . . . . ?
O2 Mn1 N1 C5 176.8(5) . . . . ?
O2 Mn1 N2 C7 -171.9(6) . . . . ?
O2 Mn1 N2 C11 3.7(4) . . . . ?
O2 Ca1 O1 Mn1 66.9(2) 7_566 . . . ?
O2 Ca1 O1 C6 -114.6(6) 7_566 . . . ?
O2 Ca1 O3 Mn1 2.97(14) 7_566 . . 7_566 ?
O2 Ca1 O3 Mn1 -97.75(19) 7_566 . . . ?
O2 Ca1 O3 C18 128.3(4) 7_566 . . . ?
O2 Ca1 O4 N4 -164.1(4) 7_566 . . . ?
O2 Ca1 O5 N4 160.7(4) 7_566 . . . ?
O2 Ca1 O7 C19 -61.1(7) 7_566 . . . ?
O2 Ca1 N3 C13 107.0(5) 7_566 . . . ?
O2 Ca1 N3 C17 -69.1(5) 7_566 . . . ?
O3 Mn1 O1 Ca1 0.9(2) . . . . ?
O3 Mn1 O1 Ca1 -79.1(2) 7_566 . . . ?
O3 Mn1 O1 C6 -177.9(5) . . . . ?
O3 Mn1 O1 C6 102.2(5) 7_566 . . . ?
O3 Mn1 O2 Ca1 -83.4(2) . . . 7_566 ?
O3 Mn1 O2 Ca1 -3.96(19) 7_566 . . 7_566 ?
O3 Mn1 O2 C12 168.3(5) 7_566 . . . ?
O3 Mn1 O2 C12 88.8(5) . . . . ?
O3 Mn1 O3 Mn1 0.0 7_566 . . 7_566 ?
O3 Mn1 O3 Ca1 98.44(19) 7_566 . . . ?
O3 Mn1 O3 C18 -128.2(4) 7_566 . . . ?
O3 Mn1 N1 C1 143.8(6) . . . . ?
O3 Mn1 N1 C1 76.9(5) 7_566 . . . ?
O3 Mn1 N1 C5 -34.7(10) . . . . ?
O3 Mn1 N1 C5 -101.6(5) 7_566 . . . ?
O3 Mn1 N2 C7 92.4(6) . . . . ?
O3 Mn1 N2 C7 -174.8(5) 7_566 . . . ?
O3 Mn1 N2 C11 0.8(9) 7_566 . . . ?
O3 Mn1 N2 C11 -92.0(5) . . . . ?
O3 Ca1 O1 Mn1 -0.79(17) . . . . ?
O3 Ca1 O1 C6 177.8(6) . . . . ?
O3 Ca1 O4 N4 -41.6(5) . . . . ?
O3 Ca1 O5 N4 141.0(4) . . . . ?
O3 Ca1 O7 C19 -115.8(7) . . . . ?
O3 Ca1 N3 C13 169.7(5) . . . . ?
O3 Ca1 N3 C17 -6.5(4) . . . . ?
O4 Ca1 O1 Mn1 -123.4(2) . . . . ?
O4 Ca1 O1 C6 55.1(6) . . . . ?
O4 Ca1 O3 Mn1 107.8(2) . . . . ?
O4 Ca1 O3 Mn1 -151.52(19) . . . 7_566 ?
O4 Ca1 O3 C18 -26.2(5) . . . . ?
O4 Ca1 O5 N4 -4.8(4) . . . . ?
O4 Ca1 O7 C19 90.6(7) . . . . ?
O4 Ca1 N3 C13 -44.5(5) . . . . ?
O4 Ca1 N3 C17 139.4(5) . . . . ?
O5 Ca1 O1 Mn1 -98.4(2) . . . . ?
O5 Ca1 O1 C6 80.1(6) . . . . ?
O5 Ca1 O3 Mn1 74.68(19) . . . . ?
O5 Ca1 O3 Mn1 175.40(18) . . . 7_566 ?
O5 Ca1 O3 C18 -59.2(4) . . . . ?
O5 Ca1 O4 N4 4.8(4) . . . . ?
O5 Ca1 O7 C19 137.8(7) . . . . ?
O5 Ca1 N3 C13 -94.6(5) . . . . ?
O5 Ca1 N3 C17 89.3(5) . . . . ?
O7 Ca1 O1 Mn1 153.1(2) . . . . ?
O7 Ca1 O1 C6 -28.4(6) . . . . ?
O7 Ca1 O3 Mn1 -37.1(3) . . . . ?
O7 Ca1 O3 Mn1 63.6(3) . . . 7_566 ?
O7 Ca1 O3 C18 -171.1(4) . . . . ?
O7 Ca1 O4 N4 114.6(4) . . . . ?
O7 Ca1 O5 N4 -81.4(4) . . . . ?
O7 Ca1 N3 C13 7.1(8) . . . . ?
O7 Ca1 N3 C17 -169.1(5) . . . . ?
O7 C19 C20 Cl1 -9.4(10) . . . . ?
O7 C19 C20 Cl2 99.0(7) . . . . ?
O7 C19 C20 Cl1X -132.8(7) . . . . ?
O8 C19 C20 Cl1 163.8(6) . . . . ?
O8 C19 C20 Cl2 -87.7(7) . . . . ?
O8 C19 C20 Cl1X 40.5(9) . . . . ?
N1 Mn1 O1 Ca1 -171.2(2) . . . . ?
N1 Mn1 O1 C6 10.1(5) . . . . ?
N1 Mn1 O2 Ca1 88.5(2) . . . 7_566 ?
N1 Mn1 O2 C12 -99.2(5) . . . . ?
N1 Mn1 O3 Mn1 -68.5(7) . . . 7_566 ?
N1 Mn1 O3 Ca1 29.9(7) . . . . ?
N1 Mn1 O3 C18 163.3(6) . . . . ?
N1 Mn1 N2 C7 -76.0(6) . . . . ?
N1 Mn1 N2 C11 99.6(5) . . . . ?
N1 C1 C2 C3 0.6(10) . . . . ?
N1 C5 C6 O1 9.8(9) . . . . ?
N2 Mn1 O1 Ca1 100.9(2) . . . . ?
N2 Mn1 O1 C6 -77.8(5) . . . . ?
N2 Mn1 O2 Ca1 177.0(2) . . . 7_566 ?
N2 Mn1 O2 C12 -10.7(5) . . . . ?
N2 Mn1 O3 Mn1 160.30(17) . . . 7_566 ?
N2 Mn1 O3 Ca1 -101.27(19) . . . . ?
N2 Mn1 O3 C18 32.1(4) . . . . ?
N2 Mn1 N1 C1 -83.9(5) . . . . ?
N2 Mn1 N1 C5 97.6(5) . . . . ?
N2 C7 C8 C9 0.9(13) . . . . ?
N2 C11 C12 O2 -11.0(9) . . . . ?
N3 Ca1 O1 Mn1 -32.3(3) . . . . ?
N3 Ca1 O1 C6 146.3(6) . . . . ?
N3 Ca1 O3 Mn1 152.3(2) . . . . ?
N3 Ca1 O3 Mn1 -106.99(19) . . . 7_566 ?
N3 Ca1 O3 C18 18.4(4) . . . . ?
N3 Ca1 O4 N4 -82.9(4) . . . . ?
N3 Ca1 O5 N4 75.7(4) . . . . ?
N3 Ca1 O7 C19 41.3(10) . . . . ?
N3 C13 C14 C15 2.5(12) . . . . ?
N3 C17 C18 O3 20.7(8) . . . . ?
C1 N1 C5 C4 -1.8(10) . . . . ?
C1 N1 C5 C6 178.7(6) . . . . ?
C1 C2 C3 C4 -1.3(10) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C3 C4 C5 N1 1.1(11) . . . . ?
C3 C4 C5 C6 -179.5(7) . . . . ?
C4 C5 C6 O1 -169.6(7) . . . . ?
C5 N1 C1 C2 1.0(9) . . . . ?
C7 N2 C11 C10 -1.8(10) . . . . ?
C7 N2 C11 C12 179.3(6) . . . . ?
C7 C8 C9 C10 1.1(13) . . . . ?
C8 C9 C10 C11 -3.3(13) . . . . ?
C9 C10 C11 N2 3.8(11) . . . . ?
C9 C10 C11 C12 -177.4(7) . . . . ?
C10 C11 C12 O2 170.1(6) . . . . ?
C11 N2 C7 C8 -0.6(11) . . . . ?
C13 N3 C17 C16 -1.3(9) . . . . ?
C13 N3 C17 C18 178.6(6) . . . . ?
C13 C14 C15 C16 -2.0(13) . . . . ?
C14 C15 C16 C17 0.0(12) . . . . ?
C15 C16 C17 N3 1.7(11) . . . . ?
C15 C16 C17 C18 -178.2(7) . . . . ?
C16 C17 C18 O3 -159.4(6) . . . . ?
C17 N3 C13 C14 -0.9(10) . . . . ?
C23 C21 C23X C22 -55.1(12) . . . . ?
C23 C21 C23X O9 110(4) . . . . ?
C23 C22 C23X C21 55.0(12) . . . . ?
C23 C22 C23X O9 -109(4) . . . . ?
C23X C21 C23 C22 54.3(12) . . . . ?
C23X C21 C23 O9X -129(4) . . . . ?
C23X C22 C23 C21 -54.4(12) . . . . ?
C23X C22 C23 O9X 130(5) . . . . ?

_olex2_date_sample_data_collection 2014-03-25
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_acb150020_fa
_database_code_depnum_ccdc_archive 'CCDC 1550028'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 Ca2 Cl0.8 Mn2 N9.2 O18.8, C3 H6 O'
_chemical_formula_sum            'C39 H42 Ca2 Cl0.80 Mn2 N9.20 O19.80'
_chemical_formula_weight         1174.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H42 Ca2 Cl1 Mn2 N9 O20'
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'
Ca Ca 0.3641 1.2855 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5975(6)
_cell_length_b                   11.4166(7)
_cell_length_c                   11.7527(6)
_cell_angle_alpha                61.595(6)
_cell_angle_beta                 79.180(5)
_cell_angle_gamma                68.553(5)
_cell_volume                     1163.96(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5601
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.7430
_cell_measurement_theta_min      4.2390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.555
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   analytical
_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)
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_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16519
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.007
_diffrn_reflns_theta_min         4.277
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -124.00  -78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5905 -167.0000  147.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega   16.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   38.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905  -38.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega   13.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905 -125.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega   18.00   71.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -168.0853 53

#__ type_ start__ end____ width___ exp.time_
  6 omega   74.00  100.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -168.0853 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   84.00  121.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  145.1623 37

#__ type_ start__ end____ width___ exp.time_
  8 omega  115.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000 -110.6602 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   58.00   83.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   26.00   61.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega  108.00  134.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   34.00   75.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
 14 omega   22.00   61.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
 15 omega   73.00  124.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 16 omega   57.00   90.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 17 omega   19.00   67.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 18 omega   73.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  147.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
 20 omega   10.00   41.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 21 omega   14.00   74.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
 22 omega   21.00   70.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 23 omega   55.00  132.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000   52.2936 77

#__ type_ start__ end____ width___ exp.time_
 24 omega   64.00   89.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   59.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -47.4137 53

#__ type_ start__ end____ width___ exp.time_
 26 omega  144.00  172.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 27 omega   54.00   80.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega    9.00   43.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -47.4137 34

#__ type_ start__ end____ width___ exp.time_
 29 omega  -34.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905  -38.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 30 omega    8.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 31 omega   12.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 32 omega   12.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 33 omega   63.00  171.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000 -150.0000 108

#__ type_ start__ end____ width___ exp.time_
 34 omega   63.00  168.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 35 omega   63.00  168.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 105

#__ type_ start__ end____ width___ exp.time_
 36 omega   63.00  168.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   90.0000 105

#__ type_ start__ end____ width___ exp.time_
 37 omega   63.00  168.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   30.0000 105
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0340105000
_diffrn_orient_matrix_UB_12      0.1230069000
_diffrn_orient_matrix_UB_13      -0.1362529000
_diffrn_orient_matrix_UB_21      -0.1271532000
_diffrn_orient_matrix_UB_22      0.0777159000
_diffrn_orient_matrix_UB_23      0.0554258000
_diffrn_orient_matrix_UB_31      0.0841200000
_diffrn_orient_matrix_UB_32      0.0710382000
_diffrn_orient_matrix_UB_33      0.0240304000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3524
_reflns_number_total             4106
_reflns_odcompleteness_completeness 99.61
_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 1.171.36.32 (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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4106
_refine_ls_number_restraints     412
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.020
_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)+(0.0667P)²+0.7964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1221
_refine_special_details          
;
The perchlorate and nitro ligands bridging the 
calcium atoms in this structure exhibit occupational 
disorder with approx. 40 and 60 % occupancy 
respectively. The occupancies of the two parts were 
allowed to refine with isotropic atom treatment. 
Upon convergence, the occupancies were fixed 
before anisotropy was introduced into the model. 
SADI and EADP restraints were applied as 
appropriate to model this disorder. The structure is 
an acetone solvate where one molecule of acetone 
has been modelled as disordered about a centre of 
symmetry.
;
_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
 O9-N5 \\sim O8-N5 \\sim O7-N5
 with sigma of 0.02
 Cl1-O11 \\sim Cl1-O12 \\sim Cl1-O13 \\sim Cl1-O10
 with sigma of 0.02
 C21-C20 \\sim C19-C20
 with sigma of 0.02
 O7-O8 \\sim O7-O9 \\sim O8-O9
 with sigma of 0.02
 O10-O11 \\sim O10-O12 \\sim O10-O13 \\sim O11-O12 \\sim O11-O13 \\sim O12-O13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O12) = Uanis(O13)
Uanis(O10) = Uanis(O7)
Uanis(O8) = Uanis(O11)
Uanis(N5) = Uanis(Cl1)
Uanis(O9) = Uanis(O12)
Uanis(C19) = Uanis(C21)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl1(0.40184) O10(0.40184) O11(0.40184) O12(0.40184) O13(0.40184)
 O7(0.59816) O8(0.59816) O9(0.59816) N5(0.59816) O14(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C20(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_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
Mn1 Mn 0.59596(4) 0.33918(5) 0.54227(5) 0.02461(16) Uani 1 1 d . U . . .
Ca1 Ca 0.72008(6) 0.57076(7) 0.57318(6) 0.03058(18) Uani 1 1 d . U . . .
O1 O 0.4482(2) 0.2730(2) 0.5895(2) 0.0296(5) Uani 1 1 d . U . . .
O2 O 0.7497(2) 0.3970(2) 0.5044(2) 0.0295(5) Uani 1 1 d . U . . .
O3 O 0.4913(2) 0.4908(2) 0.3885(2) 0.0272(5) Uani 1 1 d . U . . .
O4 O 0.8198(2) 0.6620(3) 0.6788(3) 0.0507(7) Uani 1 1 d . U . . .
O5 O 0.6118(3) 0.7747(3) 0.6230(3) 0.0480(7) Uani 1 1 d . U . . .
O6 O 0.7057(3) 0.8304(4) 0.7299(4) 0.0676(9) Uani 1 1 d . U . . .
N1 N 0.6583(3) 0.1809(3) 0.7235(3) 0.0290(6) Uani 1 1 d . U . . .
N2 N 0.7301(3) 0.2029(3) 0.4524(3) 0.0303(6) Uani 1 1 d . U . . .
N3 N 0.3452(3) 0.5626(3) 0.1883(3) 0.0357(6) Uani 1 1 d . U . . .
N4 N 0.7123(3) 0.7575(3) 0.6778(3) 0.0400(7) Uani 1 1 d . U . . .
C1 C 0.5803(3) 0.0958(3) 0.7761(3) 0.0312(7) Uani 1 1 d . U . . .
C2 C 0.6125(4) -0.0221(4) 0.8948(3) 0.0395(8) Uani 1 1 d . U . . .
H2 H 0.5579 -0.0819 0.9309 0.047 Uiso 1 1 calc R . . . .
C3 C 0.7232(4) -0.0514(4) 0.9590(4) 0.0456(9) Uani 1 1 d . U . . .
H3 H 0.7463 -0.1323 1.0398 0.055 Uiso 1 1 calc R . . . .
C4 C 0.8021(4) 0.0372(4) 0.9060(4) 0.0436(9) Uani 1 1 d . U . . .
H4 H 0.8781 0.0193 0.9507 0.052 Uiso 1 1 calc R . . . .
C5 C 0.7676(3) 0.1514(4) 0.7872(3) 0.0337(7) Uani 1 1 d . U . . .
H5 H 0.8223 0.2111 0.7491 0.040 Uiso 1 1 calc R . . . .
C6 C 0.4627(3) 0.1392(3) 0.6956(3) 0.0339(7) Uani 1 1 d . U . . .
H6A H 0.4769 0.0692 0.6636 0.041 Uiso 1 1 calc R . . . .
H6B H 0.3787 0.1423 0.7494 0.041 Uiso 1 1 calc R . . . .
C7 C 0.8487(3) 0.2277(4) 0.4161(3) 0.0323(7) Uani 1 1 d . U . . .
C8 C 0.9499(4) 0.1554(4) 0.3570(4) 0.0408(8) Uani 1 1 d . U . . .
H8 H 1.0335 0.1744 0.3308 0.049 Uiso 1 1 calc R . . . .
C9 C 0.9261(4) 0.0554(4) 0.3372(4) 0.0447(9) Uani 1 1 d . U . . .
H9 H 0.9938 0.0046 0.2970 0.054 Uiso 1 1 calc R . . . .
C10 C 0.8042(4) 0.0294(4) 0.3757(4) 0.0418(8) Uani 1 1 d . U . . .
H10 H 0.7866 -0.0391 0.3626 0.050 Uiso 1 1 calc R . . . .
C11 C 0.7086(4) 0.1044(4) 0.4333(3) 0.0368(8) Uani 1 1 d . U . . .
H11 H 0.6246 0.0864 0.4607 0.044 Uiso 1 1 calc R . . . .
C12 C 0.8642(3) 0.3391(4) 0.4415(4) 0.0397(8) Uani 1 1 d . U . . .
H12A H 0.9448 0.2978 0.4955 0.048 Uiso 1 1 calc R . . . .
H12B H 0.8802 0.4153 0.3582 0.048 Uiso 1 1 calc R . . . .
C13 C 0.4652(3) 0.5853(3) 0.1572(3) 0.0326(7) Uani 1 1 d . U . . .
C14 C 0.5068(4) 0.6536(4) 0.0301(3) 0.0380(8) Uani 1 1 d . U . . .
H14 H 0.5935 0.6660 0.0122 0.046 Uiso 1 1 calc R . . . .
C15 C 0.4223(4) 0.7033(4) -0.0700(4) 0.0454(9) Uani 1 1 d . U . . .
H15 H 0.4488 0.7504 -0.1575 0.054 Uiso 1 1 calc R . . . .
C16 C 0.2967(4) 0.6820(4) -0.0382(4) 0.0498(9) Uani 1 1 d . U . . .
H16 H 0.2348 0.7158 -0.1042 0.060 Uiso 1 1 calc R . . . .
C17 C 0.2631(4) 0.6120(4) 0.0890(4) 0.0450(9) Uani 1 1 d . U . . .
H17 H 0.1774 0.5973 0.1088 0.054 Uiso 1 1 calc R . . . .
C18 C 0.5595(3) 0.5283(4) 0.2660(3) 0.0324(7) Uani 1 1 d . U . . .
H18A H 0.6339 0.4445 0.2668 0.039 Uiso 1 1 calc R . . . .
H18B H 0.6002 0.6000 0.2510 0.039 Uiso 1 1 calc R . . . .
Cl1 Cl 0.9257(4) 0.6983(6) 0.2917(4) 0.0366(8) Uani 0.4018 1 d D U P A 1
O10 O 0.8533(14) 0.7012(17) 0.4085(12) 0.0526(17) Uani 0.4018 1 d D U P A 1
O11 O 1.0618(14) 0.609(2) 0.324(2) 0.0559(19) Uani 0.4018 1 d D U P A 1
O12 O 0.9277(15) 0.8407(10) 0.2085(13) 0.0608(12) Uani 0.4018 1 d D U P A 1
O13 O 0.8595(8) 0.6533(8) 0.2354(7) 0.0608(12) Uani 0.4018 1 d D U P A 1
O7 O 0.8379(9) 0.6913(11) 0.3778(8) 0.0526(17) Uani 0.5982 1 d D U P A 2
O8 O 1.0518(10) 0.5928(13) 0.3514(13) 0.0559(19) Uani 0.5982 1 d D U P A 2
O9 O 0.9458(10) 0.8000(7) 0.2082(9) 0.0608(12) Uani 0.5982 1 d D U P A 2
N5 N 0.9448(11) 0.6904(14) 0.3119(11) 0.0366(8) Uani 0.5982 1 d D U P A 2
O14 O 0.8488(8) 0.4940(11) 0.1033(8) 0.105(3) Uani 0.5 1 d . U P B -1
C19 C 0.945(4) 0.6422(18) -0.031(4) 0.108(4) Uani 0.5 1 d D U P B -1
H19A H 0.8549 0.7052 -0.0654 0.162 Uiso 0.5 1 calc GR . P B -1
H19B H 1.0109 0.6495 -0.1034 0.162 Uiso 0.5 1 calc GR . P B -1
H19C H 0.9716 0.6690 0.0262 0.162 Uiso 0.5 1 calc GR . P B -1
C20 C 0.9432(9) 0.5067(11) 0.0360(8) 0.065(2) Uani 0.5 1 d D U P B -1
C21 C 1.029(4) 0.3767(18) 0.050(4) 0.108(4) Uani 0.5 1 d D U P B -1
H21A H 1.0774 0.3861 -0.0324 0.162 Uiso 0.5 1 calc GR . P B -1
H21B H 0.9761 0.3133 0.0737 0.162 Uiso 0.5 1 calc GR . P B -1
H21C H 1.0945 0.3383 0.1174 0.162 Uiso 0.5 1 calc GR . P B -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
Mn1 Mn1 3.2300(9) 2_666 ?
Mn1 Ca1 3.4606(8) 2_666 ?
Mn1 Ca1 3.5338(8) . ?
Mn1 O1 1.863(2) . ?
Mn1 O2 1.877(2) . ?
Mn1 O3 2.279(2) 2_666 ?
Mn1 O3 1.966(2) . ?
Mn1 N1 2.057(3) . ?
Mn1 N2 2.222(3) . ?
Ca1 Mn1 3.4606(8) 2_666 ?
Ca1 O1 2.393(2) 2_666 ?
Ca1 O2 2.379(2) . ?
Ca1 O3 2.487(2) 2_666 ?
Ca1 O4 2.504(3) . ?
Ca1 O5 2.484(3) . ?
Ca1 N3 2.576(3) 2_666 ?
Ca1 N4 2.897(3) . ?
Ca1 O10 2.393(12) . ?
Ca1 O11 2.497(14) 2_766 ?
Ca1 O7 2.428(8) . ?
Ca1 O8 2.459(10) 2_766 ?
O1 Ca1 2.393(2) 2_666 ?
O1 C6 1.414(4) . ?
O2 C12 1.414(4) . ?
O3 Mn1 2.279(2) 2_666 ?
O3 Ca1 2.487(2) 2_666 ?
O3 C18 1.423(4) . ?
O4 N4 1.253(4) . ?
O5 N4 1.254(4) . ?
O6 N4 1.224(4) . ?
N1 C1 1.354(4) . ?
N1 C5 1.347(4) . ?
N2 C7 1.336(4) . ?
N2 C11 1.346(5) . ?
N3 Ca1 2.576(3) 2_666 ?
N3 C13 1.340(4) . ?
N3 C17 1.354(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.496(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.391(5) . ?
C7 C12 1.504(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.389(5) . ?
C13 C18 1.506(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cl1 O10 1.450(10) . ?
Cl1 O11 1.423(12) . ?
Cl1 O12 1.450(10) . ?
Cl1 O13 1.399(9) . ?
O11 Ca1 2.497(14) 2_766 ?
O7 N5 1.246(11) . ?
O8 Ca1 2.459(10) 2_766 ?
O8 N5 1.234(11) . ?
O9 N5 1.268(11) . ?
O14 C20 1.161(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.369(17) . ?
C20 C21 1.377(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
Mn1 Mn1 Ca1 61.351(18) 2_666 . ?
Mn1 Mn1 Ca1 63.654(19) 2_666 2_666 ?
Ca1 Mn1 Ca1 125.005(17) 2_666 . ?
O1 Mn1 Mn1 92.63(7) . 2_666 ?
O1 Mn1 Ca1 141.27(7) . . ?
O1 Mn1 Ca1 41.08(7) . 2_666 ?
O1 Mn1 O2 176.47(10) . . ?
O1 Mn1 O3 97.30(9) . 2_666 ?
O1 Mn1 O3 85.88(9) . . ?
O1 Mn1 N1 81.52(10) . . ?
O1 Mn1 N2 99.88(10) . . ?
O2 Mn1 Mn1 89.75(7) . 2_666 ?
O2 Mn1 Ca1 38.72(7) . . ?
O2 Mn1 Ca1 142.44(7) . 2_666 ?
O2 Mn1 O3 97.64(9) . . ?
O2 Mn1 O3 83.06(8) . 2_666 ?
O2 Mn1 N1 94.95(10) . . ?
O2 Mn1 N2 79.91(10) . . ?
O3 Mn1 Mn1 44.19(6) . 2_666 ?
O3 Mn1 Mn1 36.98(5) 2_666 2_666 ?
O3 Mn1 Ca1 44.46(5) 2_666 . ?
O3 Mn1 Ca1 89.04(6) 2_666 2_666 ?
O3 Mn1 Ca1 92.27(7) . . ?
O3 Mn1 Ca1 44.80(6) . 2_666 ?
O3 Mn1 O3 81.18(9) . 2_666 ?
O3 Mn1 N1 165.73(10) . . ?
O3 Mn1 N2 98.23(9) . . ?
N1 Mn1 Mn1 129.50(8) . 2_666 ?
N1 Mn1 Ca1 122.26(8) . 2_666 ?
N1 Mn1 Ca1 93.37(8) . . ?
N1 Mn1 O3 93.75(9) . 2_666 ?
N1 Mn1 N2 90.56(10) . . ?
N2 Mn1 Mn1 139.53(7) . 2_666 ?
N2 Mn1 Ca1 102.76(7) . 2_666 ?
N2 Mn1 Ca1 118.62(7) . . ?
N2 Mn1 O3 162.73(9) . 2_666 ?
O1 Ca1 Mn1 30.77(5) 2_666 2_666 ?
O1 Ca1 O3 64.62(7) 2_666 2_666 ?
O1 Ca1 O4 120.91(9) 2_666 . ?
O1 Ca1 O5 76.29(8) 2_666 . ?
O1 Ca1 N3 121.56(8) 2_666 2_666 ?
O1 Ca1 N4 99.32(8) 2_666 . ?
O1 Ca1 O11 159.3(5) 2_666 2_766 ?
O1 Ca1 O7 73.4(2) 2_666 . ?
O1 Ca1 O8 153.3(3) 2_666 2_766 ?
O2 Ca1 Mn1 76.89(5) . 2_666 ?
O2 Ca1 O1 87.77(8) . 2_666 ?
O2 Ca1 O3 69.39(7) . 2_666 ?
O2 Ca1 O4 147.84(8) . . ?
O2 Ca1 O5 161.07(8) . . ?
O2 Ca1 N3 98.69(9) . 2_666 ?
O2 Ca1 N4 172.87(8) . . ?
O2 Ca1 O10 98.8(3) . . ?
O2 Ca1 O11 77.5(5) . 2_766 ?
O2 Ca1 O7 89.2(2) . . ?
O2 Ca1 O8 76.7(4) . 2_766 ?
O3 Ca1 Mn1 33.86(5) 2_666 2_666 ?
O3 Ca1 O4 133.54(8) 2_666 . ?
O3 Ca1 N3 64.02(8) 2_666 2_666 ?
O3 Ca1 N4 114.29(8) 2_666 . ?
O3 Ca1 O11 121.6(5) 2_666 2_766 ?
O4 Ca1 Mn1 135.17(6) . 2_666 ?
O4 Ca1 N3 79.32(10) . 2_666 ?
O4 Ca1 N4 25.53(8) . . ?
O5 Ca1 Mn1 84.21(6) . 2_666 ?
O5 Ca1 O3 94.22(8) . 2_666 ?
O5 Ca1 O4 50.99(8) . . ?
O5 Ca1 N3 81.54(10) . 2_666 ?
O5 Ca1 N4 25.50(8) . . ?
O5 Ca1 O11 120.4(5) . 2_766 ?
N3 Ca1 Mn1 94.38(7) 2_666 2_666 ?
N3 Ca1 N4 78.29(9) 2_666 . ?
N4 Ca1 Mn1 109.64(6) . 2_666 ?
O10 Ca1 Mn1 110.6(4) . 2_666 ?
O10 Ca1 O1 80.6(4) . 2_666 ?
O10 Ca1 O3 143.2(3) . 2_666 ?
O10 Ca1 O4 74.3(3) . . ?
O10 Ca1 O5 88.7(3) . . ?
O10 Ca1 N3 152.1(3) . 2_666 ?
O10 Ca1 N4 81.7(3) . . ?
O10 Ca1 O11 87.2(5) . 2_766 ?
O11 Ca1 Mn1 150.7(5) 2_766 2_666 ?
O11 Ca1 O4 70.8(5) 2_766 . ?
O11 Ca1 N3 75.7(5) 2_766 2_666 ?
O11 Ca1 N4 95.4(5) 2_766 . ?
O7 Ca1 Mn1 102.0(2) . 2_666 ?
O7 Ca1 O3 132.91(19) . 2_666 ?
O7 Ca1 O4 86.03(18) . . ?
O7 Ca1 O5 95.9(2) . . ?
O7 Ca1 N3 163.1(2) . 2_666 ?
O7 Ca1 N4 92.1(2) . . ?
O7 Ca1 O8 84.6(3) . 2_766 ?
O8 Ca1 Mn1 152.7(4) 2_766 2_666 ?
O8 Ca1 O3 126.8(3) 2_766 2_666 ?
O8 Ca1 O4 71.2(4) 2_766 . ?
O8 Ca1 O5 121.9(4) 2_766 . ?
O8 Ca1 N3 82.7(3) 2_766 2_666 ?
O8 Ca1 N4 96.4(4) 2_766 . ?
Mn1 O1 Ca1 108.15(10) . 2_666 ?
C6 O1 Mn1 118.00(18) . . ?
C6 O1 Ca1 133.07(18) . 2_666 ?
Mn1 O2 Ca1 111.71(9) . . ?
C12 O2 Mn1 120.5(2) . . ?
C12 O2 Ca1 127.74(19) . . ?
Mn1 O3 Mn1 98.82(9) . 2_666 ?
Mn1 O3 Ca1 95.62(7) 2_666 2_666 ?
Mn1 O3 Ca1 101.34(9) . 2_666 ?
C18 O3 Mn1 118.25(17) . . ?
C18 O3 Mn1 116.44(18) . 2_666 ?
C18 O3 Ca1 121.80(18) . 2_666 ?
N4 O4 Ca1 95.0(2) . . ?
N4 O5 Ca1 95.99(19) . . ?
C1 N1 Mn1 112.5(2) . . ?
C5 N1 Mn1 127.7(2) . . ?
C5 N1 C1 119.7(3) . . ?
C7 N2 Mn1 110.5(2) . . ?
C7 N2 C11 119.5(3) . . ?
C11 N2 Mn1 130.0(2) . . ?
C13 N3 Ca1 120.4(2) . 2_666 ?
C13 N3 C17 116.7(3) . . ?
C17 N3 Ca1 122.9(2) . 2_666 ?
O4 N4 Ca1 59.44(17) . . ?
O4 N4 O5 117.8(3) . . ?
O5 N4 Ca1 58.51(17) . . ?
O6 N4 Ca1 175.6(3) . . ?
O6 N4 O4 120.9(3) . . ?
O6 N4 O5 121.3(3) . . ?
N1 C1 C2 120.6(3) . . ?
N1 C1 C6 114.6(3) . . ?
C2 C1 C6 124.9(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
O1 C6 C1 110.5(3) . . ?
O1 C6 H6A 109.6 . . ?
O1 C6 H6B 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 121.3(3) . . ?
N2 C7 C12 116.0(3) . . ?
C8 C7 C12 122.7(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 122.1(3) . . ?
N2 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
O2 C12 C7 113.1(3) . . ?
O2 C12 H12A 109.0 . . ?
O2 C12 H12B 109.0 . . ?
C7 C12 H12A 109.0 . . ?
C7 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N3 C13 C14 122.7(3) . . ?
N3 C13 C18 117.6(3) . . ?
C14 C13 C18 119.7(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 117.6(4) . . ?
C16 C15 H15 121.2 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
N3 C17 C16 123.6(4) . . ?
N3 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
O3 C18 C13 112.0(3) . . ?
O3 C18 H18A 109.2 . . ?
O3 C18 H18B 109.2 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O11 Cl1 O10 108.6(8) . . ?
O11 Cl1 O12 108.2(8) . . ?
O12 Cl1 O10 105.7(7) . . ?
O13 Cl1 O10 109.6(6) . . ?
O13 Cl1 O11 112.2(9) . . ?
O13 Cl1 O12 112.3(6) . . ?
Cl1 O10 Ca1 136.3(8) . . ?
Cl1 O11 Ca1 168.0(13) . 2_766 ?
N5 O7 Ca1 148.4(8) . . ?
N5 O8 Ca1 170.2(12) . 2_766 ?
O7 N5 O9 118.2(10) . . ?
O8 N5 O7 121.9(10) . . ?
O8 N5 O9 119.4(10) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
O14 C20 C19 114.2(15) . . ?
O14 C20 C21 109.6(14) . . ?
C19 C20 C21 136(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 Mn1 O1 Ca1 43.22(8) 2_666 . . 2_666 ?
Mn1 Mn1 O1 C6 -145.6(2) 2_666 . . . ?
Mn1 Mn1 O2 Ca1 40.44(9) 2_666 . . . ?
Mn1 Mn1 O2 C12 -139.1(2) 2_666 . . . ?
Mn1 O1 C6 C1 18.2(3) . . . . ?
Mn1 O2 C12 C7 -2.3(4) . . . . ?
Mn1 O3 C18 C13 -91.4(3) 2_666 . . . ?
Mn1 O3 C18 C13 151.1(2) . . . . ?
Mn1 N1 C1 C2 175.9(2) . . . . ?
Mn1 N1 C1 C6 -3.3(3) . . . . ?
Mn1 N1 C5 C4 -176.5(2) . . . . ?
Mn1 N2 C7 C8 -179.8(3) . . . . ?
Mn1 N2 C7 C12 -0.7(4) . . . . ?
Mn1 N2 C11 C10 -179.9(3) . . . . ?
Ca1 Mn1 O1 Ca1 88.00(12) . . . 2_666 ?
Ca1 Mn1 O1 C6 171.2(3) 2_666 . . . ?
Ca1 Mn1 O1 C6 -100.8(2) . . . . ?
Ca1 Mn1 O2 Ca1 83.26(13) 2_666 . . . ?
Ca1 Mn1 O2 C12 -96.3(3) 2_666 . . . ?
Ca1 Mn1 O2 C12 -179.6(3) . . . . ?
Ca1 O1 C6 C1 -173.30(18) 2_666 . . . ?
Ca1 O2 C12 C7 178.2(2) . . . . ?
Ca1 O3 C18 C13 24.5(3) 2_666 . . . ?
Ca1 O4 N4 O5 -4.4(3) . . . . ?
Ca1 O4 N4 O6 174.8(3) . . . . ?
Ca1 O5 N4 O4 4.5(3) . . . . ?
Ca1 O5 N4 O6 -174.8(3) . . . . ?
Ca1 N3 C13 C14 178.4(2) 2_666 . . . ?
Ca1 N3 C13 C18 1.0(4) 2_666 . . . ?
Ca1 N3 C17 C16 -179.5(3) 2_666 . . . ?
Ca1 O7 N5 O8 -4(3) . . . . ?
Ca1 O7 N5 O9 -176.2(8) . . . . ?
O3 Mn1 O1 Ca1 -0.48(10) . . . 2_666 ?
O3 Mn1 O1 Ca1 80.06(10) 2_666 . . 2_666 ?
O3 Mn1 O1 C6 170.7(2) . . . . ?
O3 Mn1 O1 C6 -108.7(2) 2_666 . . . ?
O3 Mn1 O2 Ca1 3.97(9) 2_666 . . . ?
O3 Mn1 O2 Ca1 84.06(11) . . . . ?
O3 Mn1 O2 C12 -95.5(2) . . . . ?
O3 Mn1 O2 C12 -175.6(3) 2_666 . . . ?
N1 Mn1 O1 Ca1 172.79(11) . . . 2_666 ?
N1 Mn1 O1 C6 -16.0(2) . . . . ?
N1 Mn1 O2 Ca1 -89.21(11) . . . . ?
N1 Mn1 O2 C12 91.2(3) . . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
N1 C1 C6 O1 -8.5(4) . . . . ?
N2 Mn1 O1 Ca1 -98.13(10) . . . 2_666 ?
N2 Mn1 O1 C6 73.1(2) . . . . ?
N2 Mn1 O2 Ca1 -178.89(12) . . . . ?
N2 Mn1 O2 C12 1.5(2) . . . . ?
N2 C7 C8 C9 -0.6(5) . . . . ?
N2 C7 C12 O2 1.8(5) . . . . ?
N3 C13 C14 C15 1.2(5) . . . . ?
N3 C13 C18 O3 -15.8(4) . . . . ?
C1 N1 C5 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C1 C6 O1 172.3(3) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C3 C4 C5 N1 1.7(5) . . . . ?
C5 N1 C1 C2 -0.4(5) . . . . ?
C5 N1 C1 C6 -179.6(3) . . . . ?
C6 C1 C2 C3 179.6(3) . . . . ?
C7 N2 C11 C10 -1.0(5) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C8 C7 C12 O2 -179.0(3) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 N2 0.5(6) . . . . ?
C11 N2 C7 C8 1.1(5) . . . . ?
C11 N2 C7 C12 -179.8(3) . . . . ?
C12 C7 C8 C9 -179.7(3) . . . . ?
C13 N3 C17 C16 0.2(6) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C13 C18 O3 166.8(3) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 N3 0.9(6) . . . . ?
C17 N3 C13 C14 -1.2(5) . . . . ?
C17 N3 C13 C18 -178.6(3) . . . . ?
C18 C13 C14 C15 178.6(3) . . . . ?
O10 Cl1 O11 Ca1 25(7) . . . 2_766 ?
O11 Cl1 O10 Ca1 -91.1(15) . . . . ?
O12 Cl1 O10 Ca1 153.0(12) . . . . ?
O12 Cl1 O11 Ca1 139(7) . . . 2_766 ?
O13 Cl1 O10 Ca1 31.8(14) . . . . ?
O13 Cl1 O11 Ca1 -97(7) . . . 2_766 ?

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 0 -1 0.0609 -1.9998 0.0001 -1.0002 0.2043 0.1988 -0.1923
-1 1 2 0.0418 -0.9999 1.0001 1.9999 -0.1155 0.3157 0.0350
-1 -1 0 0.0743 -1.0000 -0.9999 0.0000 -0.0890 0.0494 -0.1552
0 0 1 0.0166 -0.0000 0.0000 1.0000 -0.1363 0.0554 0.0240
0 0 -1 0.0236 0.0000 -0.0000 -1.0000 0.1363 -0.0554 -0.0240
0 -2 -1 0.0546 -0.0002 -2.0000 -0.9998 -0.1098 -0.2108 -0.1661
0 2 1 0.0666 0.0002 2.0000 0.9998 0.1098 0.2108 0.1661
2 0 1 0.0309 1.9998 -0.0001 1.0002 -0.2043 -0.1988 0.1923
1 1 0 0.0743 1.0000 0.9999 -0.0000 0.0890 -0.0494 0.1552

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_acb150018_fa
_database_code_depnum_ccdc_archive 'CCDC 1550030'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_audit_creation_date             2015-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C78 H78 Ca2 Mn6 N6 O27), 8(Cl O4), 13(H2 O)'
_chemical_formula_sum            'C156 H182 Ca4 Cl8 Mn12 N12 O99'
_chemical_formula_weight         4912.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H78 Ca2 Cl4 Mn6 N6 O49'
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'
Ca Ca 0.3641 1.2855 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.8236(3)
_cell_length_b                   14.88011(20)
_cell_length_c                   27.1462(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.2590(14)
_cell_angle_gamma                90
_cell_volume                     9961.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9505
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      65.7480
_cell_measurement_theta_min      3.3750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.766
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   analytical
_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)
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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5020
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36746
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.896
_diffrn_reflns_theta_min         3.410
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   30.00  108.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4655   38.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00  114.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4655   38.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   41.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   24.00   96.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   30.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega    9.00   35.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   70.00   95.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   31.00   77.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   84.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
  9 omega   13.00   66.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   15.00   81.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega   86.00  155.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   86.0000  -15.0000 69

#__ type_ start__ end____ width___ exp.time_
 12 omega   20.00   56.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega   53.00  114.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
 14 omega   18.00   69.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega   16.00   67.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 16 omega   85.00  125.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 17 omega  140.00  166.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   19.00   69.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 19 omega -115.00  -12.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4655  -57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 20 omega -102.00  -22.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4655  131.0000 -130.0000 80

#__ type_ start__ end____ width___ exp.time_
 21 omega   12.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4655   57.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 22 omega   63.00  114.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -90.0000 51
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0127921000
_diffrn_orient_matrix_UB_12      -0.0239640000
_diffrn_orient_matrix_UB_13      0.0575769000
_diffrn_orient_matrix_UB_21      0.0313587000
_diffrn_orient_matrix_UB_22      0.0889114000
_diffrn_orient_matrix_UB_23      0.0146187000
_diffrn_orient_matrix_UB_31      -0.0525028000
_diffrn_orient_matrix_UB_32      0.0472624000
_diffrn_orient_matrix_UB_33      0.0017885000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6976
_reflns_number_total             8789
_reflns_odcompleteness_completeness 99.46
_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 1.171.36.32 (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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         8789
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+5.9913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0991
_refine_special_details          ?
_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 O(H,H) groups
2. Restrained distances
 O15-H15B \\sim O15-H15A
 with sigma of 0.02
3. Others
 Fixed Sof: O18(0.25) H18C(0.25) H18D(0.25)
4.a Free rotating group:
 O17(H17A,H17B), O18(H18C,H18D)
4.b Rotating group:
 O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B)
4.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12C,H12D), C18(H18A,H18B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39)
;
_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 0.50565(2) 0.28016(3) 0.69371(2) 0.01467(11) Uani 1 1 d . . . . .
Mn2 Mn 0.49951(2) 0.46500(3) 0.63431(2) 0.01524(11) Uani 1 1 d . . . . .
Mn3 Mn 0.50323(2) 0.64861(3) 0.69269(2) 0.01586(12) Uani 1 1 d . . . . .
Ca1 Ca 0.57169(2) 0.46330(4) 0.77163(2) 0.01724(13) Uani 1 1 d . . . . .
Cl1 Cl 0.74668(3) 0.68758(6) 0.81718(3) 0.03027(19) Uani 1 1 d . . . . .
Cl2 Cl 0.85286(4) 0.43774(7) 1.00264(4) 0.0520(3) Uani 1 1 d . . . . .
O1 O 0.55915(7) 0.36411(14) 0.68650(8) 0.0175(4) Uani 1 1 d . . . . .
O2 O 0.44612(7) 0.38451(14) 0.64527(7) 0.0174(4) Uani 1 1 d . . . . .
O3 O 0.55599(8) 0.65363(14) 0.75960(8) 0.0195(4) Uani 1 1 d . . . . .
O4 O 0.44527(8) 0.19648(14) 0.68243(8) 0.0204(5) Uani 1 1 d . . . . .
O5 O 0.43576(8) 0.18532(14) 0.76164(8) 0.0222(5) Uani 1 1 d . . . . .
O6 O 0.56174(8) 0.51698(14) 0.61860(8) 0.0198(4) Uani 1 1 d . . . . .
O7 O 0.56524(9) 0.65364(15) 0.65359(9) 0.0256(5) Uani 1 1 d . . . . .
O8 O 0.43951(8) 0.55123(14) 0.58340(8) 0.0210(5) Uani 1 1 d . . . . .
O9 O 0.44176(8) 0.67227(14) 0.63275(8) 0.0213(5) Uani 1 1 d . . . . .
O10 O 0.5000 0.34506(19) 0.7500 0.0167(6) Uani 1 2 d S T P . .
O11 O 0.50175(8) 0.52469(14) 0.69505(7) 0.0179(4) Uani 1 1 d . . . . .
O12 O 0.63968(8) 0.34424(15) 0.80168(9) 0.0252(5) Uani 1 1 d . . . . .
H12A H 0.6550 0.3472 0.8355 0.038 Uiso 1 1 d GR . . . .
H12B H 0.6659 0.3489 0.7870 0.038 Uiso 1 1 d GR . . . .
O13 O 0.64431(8) 0.51109(16) 0.73509(8) 0.0251(5) Uani 1 1 d . . . . .
H13A H 0.6717 0.4725 0.7429 0.038 Uiso 1 1 d GR . . . .
H13B H 0.6574 0.5644 0.7474 0.038 Uiso 1 1 d GR . . . .
O14 O 0.63633(8) 0.53466(15) 0.84505(8) 0.0241(5) Uani 1 1 d . . . . .
H14A H 0.6484 0.5847 0.8357 0.036 Uiso 1 1 d GR . . . .
H14B H 0.6639 0.4993 0.8581 0.036 Uiso 1 1 d GR . . . .
O15 O 0.72719(10) 0.37767(18) 0.76472(10) 0.0344(6) Uani 1 1 d D . . . .
H15A H 0.7350(18) 0.343(3) 0.7442(15) 0.052 Uiso 1 1 d DR . . . .
H15B H 0.7555(15) 0.387(3) 0.7889(14) 0.052 Uiso 1 1 d DR . . . .
O16 O 0.80556(14) 0.4404(2) 0.85385(13) 0.0549(9) Uani 1 1 d . . . . .
H16A H 0.809(2) 0.492(4) 0.847(2) 0.082 Uiso 1 1 d R . . . .
H16B H 0.827(2) 0.430(4) 0.878(2) 0.082 Uiso 1 1 d R . . . .
O17 O 0.71707(11) 0.4173(2) 0.89606(12) 0.0516(8) Uani 1 1 d . . . . .
H17A H 0.7411 0.4325 0.8819 0.077 Uiso 1 1 d G . . . .
H17B H 0.7299 0.4224 0.9286 0.077 Uiso 1 1 d G . . . .
O18 O 0.7283(6) 0.3154(11) 0.9781(5) 0.067(4) Uani 0.25 1 d . . . A -1
H18C H 0.7053 0.3430 0.9906 0.101 Uiso 0.25 1 d G . . A -1
H18D H 0.7567 0.3002 1.0032 0.101 Uiso 0.25 1 d G . . A -1
O19 O 0.71691(10) 0.6729(2) 0.76416(10) 0.0440(7) Uani 1 1 d . . . . .
O20 O 0.71109(12) 0.6819(3) 0.84836(10) 0.0622(10) Uani 1 1 d . . . . .
O21 O 0.78916(14) 0.6232(2) 0.83206(16) 0.0848(13) Uani 1 1 d . . . . .
O22 O 0.77089(10) 0.77485(17) 0.82316(10) 0.0402(6) Uani 1 1 d . . . . .
O23 O 0.80372(17) 0.4873(3) 0.98412(18) 0.1114(19) Uani 1 1 d . . . . .
O24 O 0.87002(16) 0.4044(2) 0.96014(12) 0.0729(10) Uani 1 1 d . . . . .
O25 O 0.84446(17) 0.3634(2) 1.03351(15) 0.0747(11) Uani 1 1 d . . . . .
O26 O 0.89351(13) 0.4942(3) 1.03461(12) 0.0638(9) Uani 1 1 d . . . . .
N1 N 0.52614(9) 0.22008(17) 0.63365(9) 0.0177(5) Uani 1 1 d . . . . .
N2 N 0.48380(9) 0.39070(17) 0.56744(9) 0.0184(5) Uani 1 1 d . . . . .
N3 N 0.51688(10) 0.78457(17) 0.69622(10) 0.0199(5) Uani 1 1 d . . . . .
C1 C 0.57500(12) 0.2474(2) 0.63144(11) 0.0199(6) Uani 1 1 d . . . . .
C2 C 0.59970(13) 0.2072(2) 0.59809(13) 0.0288(8) Uani 1 1 d . . . . .
H2 H 0.6344 0.2268 0.5972 0.035 Uiso 1 1 calc R . . . .
C3 C 0.57354(14) 0.1386(3) 0.56639(13) 0.0322(8) Uani 1 1 d . . . . .
H3 H 0.5902 0.1098 0.5438 0.039 Uiso 1 1 calc R . . . .
C4 C 0.52256(14) 0.1119(2) 0.56777(13) 0.0293(8) Uani 1 1 d . . . . .
H4 H 0.5034 0.0658 0.5455 0.035 Uiso 1 1 calc R . . . .
C5 C 0.50018(13) 0.1538(2) 0.60227(12) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.4655 0.1352 0.6038 0.029 Uiso 1 1 calc R . . . .
C6 C 0.59960(12) 0.3228(2) 0.66767(12) 0.0215(7) Uani 1 1 d . . . . .
H6A H 0.6292 0.2992 0.6970 0.026 Uiso 1 1 calc R . . . .
H6B H 0.6153 0.3681 0.6494 0.026 Uiso 1 1 calc R . . . .
C7 C 0.43644(12) 0.3459(2) 0.55741(12) 0.0192(6) Uani 1 1 d . . . . .
C8 C 0.41670(13) 0.2949(2) 0.51310(12) 0.0239(7) Uani 1 1 d . . . . .
H8 H 0.3825 0.2657 0.5058 0.029 Uiso 1 1 calc R . . . .
C9 C 0.44800(14) 0.2874(2) 0.47952(12) 0.0270(7) Uani 1 1 d . . . . .
H9 H 0.4362 0.2507 0.4497 0.032 Uiso 1 1 calc R . . . .
C10 C 0.49618(14) 0.3337(2) 0.48999(13) 0.0283(7) Uani 1 1 d . . . . .
H10 H 0.5178 0.3298 0.4672 0.034 Uiso 1 1 calc R . . . .
C11 C 0.51278(13) 0.3857(2) 0.53360(12) 0.0244(7) Uani 1 1 d . . . . .
H11 H 0.5455 0.4190 0.5401 0.029 Uiso 1 1 calc R . . . .
C12 C 0.40825(12) 0.3548(2) 0.59835(11) 0.0207(6) Uani 1 1 d . . . . .
H12C H 0.3782 0.3986 0.5871 0.025 Uiso 1 1 calc R . . . .
H12D H 0.3928 0.2961 0.6039 0.025 Uiso 1 1 calc R . . . .
C13 C 0.56247(12) 0.8068(2) 0.73312(12) 0.0223(7) Uani 1 1 d . . . . .
C14 C 0.58181(15) 0.8944(2) 0.73743(13) 0.0332(8) Uani 1 1 d . . . . .
H14 H 0.6139 0.9099 0.7639 0.040 Uiso 1 1 calc R . . . .
C15 C 0.55419(17) 0.9587(2) 0.70304(15) 0.0396(9) Uani 1 1 d . . . . .
H15 H 0.5672 1.0187 0.7054 0.048 Uiso 1 1 calc R . . . .
C16 C 0.50721(15) 0.9347(2) 0.66503(15) 0.0359(9) Uani 1 1 d . . . . .
H16 H 0.4874 0.9779 0.6411 0.043 Uiso 1 1 calc R . . . .
C17 C 0.49001(13) 0.8475(2) 0.66273(13) 0.0278(7) Uani 1 1 d . . . . .
H17 H 0.4580 0.8307 0.6366 0.033 Uiso 1 1 calc R . . . .
C18 C 0.59045(12) 0.7307(2) 0.76633(12) 0.0221(7) Uani 1 1 d . . . . .
H18A H 0.6238 0.7150 0.7574 0.026 Uiso 1 1 calc R . . . .
H18B H 0.6011 0.7496 0.8029 0.026 Uiso 1 1 calc R . . . .
C19 C 0.42123(11) 0.1672(2) 0.71461(11) 0.0174(6) Uani 1 1 d . . . . .
C20 C 0.37484(12) 0.1045(2) 0.69455(12) 0.0207(7) Uani 1 1 d . . . . .
C21 C 0.36975(13) 0.0531(2) 0.65063(13) 0.0271(7) Uani 1 1 d . . . . .
H21 H 0.3942 0.0619 0.6309 0.032 Uiso 1 1 calc R . . . .
C22 C 0.32911(14) -0.0109(3) 0.63558(14) 0.0335(8) Uani 1 1 d . . . . .
H22 H 0.3263 -0.0467 0.6059 0.040 Uiso 1 1 calc R . . . .
C23 C 0.29259(14) -0.0229(2) 0.66345(14) 0.0353(9) Uani 1 1 d . . . . .
H23 H 0.2652 -0.0675 0.6534 0.042 Uiso 1 1 calc R . . . .
C24 C 0.29638(13) 0.0307(2) 0.70622(14) 0.0319(8) Uani 1 1 d . . . . .
H24 H 0.2705 0.0244 0.7246 0.038 Uiso 1 1 calc R . . . .
C25 C 0.33774(12) 0.0935(2) 0.72234(13) 0.0250(7) Uani 1 1 d . . . . .
H25 H 0.3408 0.1287 0.7522 0.030 Uiso 1 1 calc R . . . .
C26 C 0.58412(12) 0.5940(2) 0.63178(11) 0.0189(6) Uani 1 1 d . . . . .
C27 C 0.63517(12) 0.6129(2) 0.61840(12) 0.0210(6) Uani 1 1 d . . . . .
C28 C 0.65307(13) 0.5567(2) 0.58629(13) 0.0262(7) Uani 1 1 d . . . . .
H28 H 0.6342 0.5023 0.5743 0.031 Uiso 1 1 calc R . . . .
C29 C 0.69846(13) 0.5792(3) 0.57139(14) 0.0335(8) Uani 1 1 d . . . . .
H29 H 0.7102 0.5409 0.5489 0.040 Uiso 1 1 calc R . . . .
C30 C 0.72641(14) 0.6573(3) 0.58935(17) 0.0406(10) Uani 1 1 d . . . . .
H30 H 0.7575 0.6727 0.5792 0.049 Uiso 1 1 calc R . . . .
C31 C 0.70939(15) 0.7131(3) 0.62191(18) 0.0441(10) Uani 1 1 d . . . . .
H31 H 0.7290 0.7665 0.6345 0.053 Uiso 1 1 calc R . . . .
C32 C 0.66367(14) 0.6917(2) 0.63638(15) 0.0320(8) Uani 1 1 d . . . . .
H32 H 0.6518 0.7307 0.6585 0.038 Uiso 1 1 calc R . . . .
C33 C 0.42191(11) 0.6261(2) 0.59155(11) 0.0186(6) Uani 1 1 d . . . . .
C34 C 0.37674(12) 0.6682(2) 0.55062(11) 0.0193(6) Uani 1 1 d . . . . .
C35 C 0.35211(14) 0.6196(3) 0.50619(13) 0.0326(8) Uani 1 1 d . . . . .
H35 H 0.3619 0.5587 0.5033 0.039 Uiso 1 1 calc R . . . .
C36 C 0.31304(15) 0.6607(3) 0.46594(14) 0.0406(10) Uani 1 1 d . . . . .
H36 H 0.2962 0.6274 0.4356 0.049 Uiso 1 1 calc R . . . .
C37 C 0.29842(13) 0.7485(3) 0.46935(14) 0.0337(8) Uani 1 1 d . . . . .
H37 H 0.2720 0.7760 0.4414 0.040 Uiso 1 1 calc R . . . .
C38 C 0.32234(14) 0.7962(3) 0.51356(15) 0.0358(9) Uani 1 1 d . . . . .
H38 H 0.3123 0.8571 0.5162 0.043 Uiso 1 1 calc R . . . .
C39 C 0.36085(13) 0.7565(2) 0.55418(14) 0.0305(8) Uani 1 1 d . . . . .
H39 H 0.3766 0.7898 0.5848 0.037 Uiso 1 1 calc R . . . .


_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 Mn1 3.1551(9) 2_656 ?
Mn1 Mn2 3.1683(7) . ?
Mn1 Ca1 3.6628(7) 2_656 ?
Mn1 Ca1 3.5592(7) . ?
Mn1 O1 1.915(2) . ?
Mn1 O2 2.303(2) . ?
Mn1 O4 1.947(2) . ?
Mn1 O5 2.159(2) 2_656 ?
Mn1 O10 1.8496(15) . ?
Mn1 N1 2.061(2) . ?
Mn2 Mn3 3.1457(7) . ?
Mn2 Ca1 3.6397(7) . ?
Mn2 Ca1 3.5618(7) 2_656 ?
Mn2 O1 2.310(2) . ?
Mn2 O2 1.915(2) . ?
Mn2 O6 1.942(2) . ?
Mn2 O8 2.165(2) . ?
Mn2 O11 1.858(2) . ?
Mn2 N2 2.060(3) . ?
Mn3 Mn3 3.1648(9) 2_656 ?
Mn3 Ca1 3.6601(7) 2_656 ?
Mn3 Ca1 3.6157(7) . ?
Mn3 O3 2.280(2) 2_656 ?
Mn3 O3 1.921(2) . ?
Mn3 O7 2.169(2) . ?
Mn3 O9 1.939(2) . ?
Mn3 O11 1.846(2) . ?
Mn3 N3 2.051(3) . ?
Ca1 Mn2 3.5618(7) 2_656 ?
Ca1 Ca1 3.5368(11) 2_656 ?
Ca1 O1 2.680(2) . ?
Ca1 O2 2.700(2) 2_656 ?
Ca1 O3 2.866(2) . ?
Ca1 O10 2.495(2) . ?
Ca1 O11 2.488(2) . ?
Ca1 O11 2.504(2) 2_656 ?
Ca1 O12 2.457(2) . ?
Ca1 O13 2.472(2) . ?
Ca1 O14 2.431(2) . ?
Cl1 O19 1.433(3) . ?
Cl1 O20 1.425(3) . ?
Cl1 O21 1.422(3) . ?
Cl1 O22 1.429(3) . ?
Cl2 O23 1.424(3) . ?
Cl2 O24 1.441(4) . ?
Cl2 O25 1.443(4) . ?
Cl2 O26 1.421(4) . ?
O1 C6 1.431(3) . ?
O2 Ca1 2.700(2) 2_656 ?
O2 C12 1.426(3) . ?
O3 Mn3 2.280(2) 2_656 ?
O3 C18 1.430(4) . ?
O4 C19 1.289(4) . ?
O5 Mn1 2.159(2) 2_656 ?
O5 C19 1.249(4) . ?
O6 C26 1.286(4) . ?
O7 C26 1.244(4) . ?
O8 C33 1.247(4) . ?
O9 C33 1.283(4) . ?
O10 Mn1 1.8496(15) 2_656 ?
O10 Ca1 2.495(2) 2_656 ?
O11 Ca1 2.504(2) 2_656 ?
O12 H12A 0.8870 . ?
O12 H12B 0.8852 . ?
O13 H13A 0.8868 . ?
O13 H13B 0.8877 . ?
O14 H14A 0.8728 . ?
O14 H14B 0.8711 . ?
O15 H15A 0.83(3) . ?
O15 H15B 0.84(3) . ?
O16 H16A 0.80(6) . ?
O16 H16B 0.75(6) . ?
O17 H17A 0.8502 . ?
O17 H17B 0.8500 . ?
O18 H18C 0.8701 . ?
O18 H18D 0.8700 . ?
N1 C1 1.344(4) . ?
N1 C5 1.344(4) . ?
N2 C7 1.348(4) . ?
N2 C11 1.348(4) . ?
N3 C13 1.341(4) . ?
N3 C17 1.346(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.503(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.385(4) . ?
C7 C12 1.504(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9500 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 C14 1.388(5) . ?
C13 C18 1.492(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.488(4) . ?
C20 C21 1.389(5) . ?
C20 C25 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.494(4) . ?
C27 C28 1.383(5) . ?
C27 C32 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.490(4) . ?
C34 C35 1.389(5) . ?
C34 C39 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(5) . ?
C39 H39 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
Mn1 Mn1 Mn2 119.204(12) 2_656 . ?
Mn1 Mn1 Ca1 65.800(14) 2_656 . ?
Mn1 Mn1 Ca1 62.416(13) 2_656 2_656 ?
Mn2 Mn1 Ca1 62.360(15) . 2_656 ?
Mn2 Mn1 Ca1 65.205(15) . . ?
Ca1 Mn1 Ca1 58.625(18) . 2_656 ?
O1 Mn1 Mn1 112.08(6) . 2_656 ?
O1 Mn1 Mn2 46.41(6) . . ?
O1 Mn1 Ca1 47.81(6) . . ?
O1 Mn1 Ca1 90.34(6) . 2_656 ?
O1 Mn1 O2 83.19(8) . . ?
O1 Mn1 O4 165.74(9) . . ?
O1 Mn1 O5 94.43(8) . 2_656 ?
O1 Mn1 N1 80.78(9) . . ?
O2 Mn1 Mn1 108.37(5) . 2_656 ?
O2 Mn1 Mn2 36.87(5) . . ?
O2 Mn1 Ca1 47.36(5) . 2_656 ?
O2 Mn1 Ca1 86.80(5) . . ?
O4 Mn1 Mn1 81.52(6) . 2_656 ?
O4 Mn1 Mn2 123.93(6) . . ?
O4 Mn1 Ca1 92.52(6) . 2_656 ?
O4 Mn1 Ca1 143.43(6) . . ?
O4 Mn1 O2 88.49(8) . . ?
O4 Mn1 O5 93.74(9) . 2_656 ?
O4 Mn1 N1 88.83(9) . . ?
O5 Mn1 Mn1 72.97(6) 2_656 2_656 ?
O5 Mn1 Mn2 140.72(6) 2_656 . ?
O5 Mn1 Ca1 91.97(6) 2_656 . ?
O5 Mn1 Ca1 133.38(6) 2_656 2_656 ?
O5 Mn1 O2 177.56(8) 2_656 . ?
O10 Mn1 Mn1 31.47(7) . 2_656 ?
O10 Mn1 Mn2 87.87(8) . . ?
O10 Mn1 Ca1 41.47(5) . . ?
O10 Mn1 Ca1 38.43(5) . 2_656 ?
O10 Mn1 O1 88.86(8) . . ?
O10 Mn1 O2 85.23(8) . . ?
O10 Mn1 O4 102.01(8) . . ?
O10 Mn1 O5 95.25(8) . 2_656 ?
O10 Mn1 N1 168.98(8) . . ?
N1 Mn1 Mn1 152.29(7) . 2_656 ?
N1 Mn1 Mn2 87.70(7) . . ?
N1 Mn1 Ca1 144.42(7) . 2_656 ?
N1 Mn1 Ca1 127.73(7) . . ?
N1 Mn1 O2 97.19(8) . . ?
N1 Mn1 O5 81.89(9) . 2_656 ?
Mn1 Mn2 Ca1 62.589(15) . . ?
Mn1 Mn2 Ca1 65.642(15) . 2_656 ?
Mn3 Mn2 Mn1 120.540(18) . . ?
Mn3 Mn2 Ca1 65.801(15) . 2_656 ?
Mn3 Mn2 Ca1 63.912(15) . . ?
Ca1 Mn2 Ca1 58.816(17) 2_656 . ?
O1 Mn2 Mn1 36.89(5) . . ?
O1 Mn2 Mn3 109.89(5) . . ?
O1 Mn2 Ca1 47.30(5) . . ?
O1 Mn2 Ca1 87.01(5) . 2_656 ?
O2 Mn2 Mn1 46.18(6) . . ?
O2 Mn2 Mn3 112.38(6) . . ?
O2 Mn2 Ca1 48.37(6) . 2_656 ?
O2 Mn2 Ca1 90.58(6) . . ?
O2 Mn2 O1 82.99(8) . . ?
O2 Mn2 O6 164.64(9) . . ?
O2 Mn2 O8 93.33(8) . . ?
O2 Mn2 N2 80.72(9) . . ?
O6 Mn2 Mn1 122.54(6) . . ?
O6 Mn2 Mn3 82.02(6) . . ?
O6 Mn2 Ca1 142.87(6) . 2_656 ?
O6 Mn2 Ca1 91.26(6) . . ?
O6 Mn2 O1 87.07(8) . . ?
O6 Mn2 O8 96.08(8) . . ?
O6 Mn2 N2 88.83(9) . . ?
O8 Mn2 Mn1 139.27(6) . . ?
O8 Mn2 Mn3 73.49(6) . . ?
O8 Mn2 Ca1 92.18(6) . 2_656 ?
O8 Mn2 Ca1 135.24(6) . . ?
O8 Mn2 O1 175.73(8) . . ?
O11 Mn2 Mn1 88.84(6) . . ?
O11 Mn2 Mn3 31.75(6) . . ?
O11 Mn2 Ca1 41.78(6) . 2_656 ?
O11 Mn2 Ca1 39.02(6) . . ?
O11 Mn2 O1 85.81(8) . . ?
O11 Mn2 O2 89.74(9) . . ?
O11 Mn2 O6 101.22(9) . . ?
O11 Mn2 O8 96.38(8) . . ?
O11 Mn2 N2 169.81(9) . . ?
N2 Mn2 Mn1 87.11(7) . . ?
N2 Mn2 Mn3 151.47(7) . . ?
N2 Mn2 Ca1 128.26(7) . 2_656 ?
N2 Mn2 Ca1 143.68(7) . . ?
N2 Mn2 O1 96.47(9) . . ?
N2 Mn2 O8 80.74(9) . . ?
Mn2 Mn3 Mn3 119.516(12) . 2_656 ?
Mn2 Mn3 Ca1 62.578(15) . 2_656 ?
Mn2 Mn3 Ca1 64.702(15) . . ?
Mn3 Mn3 Ca1 64.943(13) 2_656 . ?
Mn3 Mn3 Ca1 63.494(14) 2_656 2_656 ?
Ca1 Mn3 Ca1 58.166(18) . 2_656 ?
O3 Mn3 Mn2 114.65(7) . . ?
O3 Mn3 Mn2 112.91(6) 2_656 . ?
O3 Mn3 Mn3 45.58(6) . 2_656 ?
O3 Mn3 Mn3 37.02(5) 2_656 2_656 ?
O3 Mn3 Ca1 51.54(5) 2_656 2_656 ?
O3 Mn3 Ca1 88.90(5) 2_656 . ?
O3 Mn3 Ca1 93.52(6) . 2_656 ?
O3 Mn3 Ca1 52.01(6) . . ?
O3 Mn3 O3 82.46(8) . 2_656 ?
O3 Mn3 O7 92.40(9) . . ?
O3 Mn3 O9 163.87(9) . . ?
O3 Mn3 N3 81.59(9) . . ?
O7 Mn3 Mn2 72.54(6) . . ?
O7 Mn3 Mn3 137.98(7) . 2_656 ?
O7 Mn3 Ca1 90.81(6) . . ?
O7 Mn3 Ca1 132.87(6) . 2_656 ?
O7 Mn3 O3 173.69(8) . 2_656 ?
O9 Mn3 Mn2 80.78(6) . . ?
O9 Mn3 Mn3 123.80(7) . 2_656 ?
O9 Mn3 Ca1 89.63(6) . 2_656 ?
O9 Mn3 Ca1 140.40(7) . . ?
O9 Mn3 O3 87.18(8) . 2_656 ?
O9 Mn3 O7 97.04(9) . . ?
O9 Mn3 N3 86.94(9) . . ?
O11 Mn3 Mn2 32.00(6) . . ?
O11 Mn3 Mn3 87.61(6) . 2_656 ?
O11 Mn3 Ca1 39.57(6) . . ?
O11 Mn3 Ca1 38.76(6) . 2_656 ?
O11 Mn3 O3 89.36(8) . 2_656 ?
O11 Mn3 O3 91.27(9) . . ?
O11 Mn3 O7 94.43(9) . . ?
O11 Mn3 O9 100.97(9) . . ?
O11 Mn3 N3 171.43(10) . . ?
N3 Mn3 Mn2 149.25(7) . . ?
N3 Mn3 Mn3 90.72(7) . 2_656 ?
N3 Mn3 Ca1 132.65(7) . . ?
N3 Mn3 Ca1 145.88(7) . 2_656 ?
N3 Mn3 O3 94.37(9) . 2_656 ?
N3 Mn3 O7 81.21(9) . . ?
Mn1 Ca1 Mn2 99.976(17) . 2_656 ?
Ca1 Ca1 Mn1 62.151(13) 2_656 . ?
Ca1 Ca1 Mn2 61.691(18) 2_656 2_656 ?
O1 Ca1 Mn1 31.97(4) . . ?
O1 Ca1 Mn2 131.77(5) . 2_656 ?
O1 Ca1 Ca1 82.35(4) . 2_656 ?
O1 Ca1 O2 118.32(6) . 2_656 ?
O1 Ca1 O3 117.98(6) . . ?
O2 Ca1 Mn1 89.64(5) 2_656 . ?
O2 Ca1 Mn2 32.01(4) 2_656 2_656 ?
O2 Ca1 Ca1 81.74(4) 2_656 2_656 ?
O2 Ca1 O3 118.09(6) 2_656 . ?
O3 Ca1 Mn1 131.47(4) . . ?
O3 Ca1 Mn2 89.37(4) . 2_656 ?
O3 Ca1 Ca1 82.15(4) . 2_656 ?
O10 Ca1 Mn1 29.41(2) . . ?
O10 Ca1 Mn2 70.66(2) . 2_656 ?
O10 Ca1 Ca1 44.85(5) . 2_656 ?
O10 Ca1 O1 61.13(4) . . ?
O10 Ca1 O2 65.91(5) . 2_656 ?
O10 Ca1 O3 126.88(6) . . ?
O10 Ca1 O11 75.73(6) . 2_656 ?
O11 Ca1 Mn1 71.55(5) . . ?
O11 Ca1 Mn1 102.32(5) 2_656 . ?
O11 Ca1 Mn2 101.26(5) . 2_656 ?
O11 Ca1 Mn2 29.64(5) 2_656 2_656 ?
O11 Ca1 Ca1 44.71(5) 2_656 2_656 ?
O11 Ca1 Ca1 45.06(5) . 2_656 ?
O11 Ca1 O1 67.02(6) . . ?
O11 Ca1 O1 127.01(6) 2_656 . ?
O11 Ca1 O2 126.59(6) . 2_656 ?
O11 Ca1 O2 61.41(6) 2_656 2_656 ?
O11 Ca1 O3 65.41(6) 2_656 . ?
O11 Ca1 O3 59.92(6) . . ?
O11 Ca1 O10 76.01(6) . . ?
O11 Ca1 O11 74.22(8) . 2_656 ?
O12 Ca1 Mn1 79.31(5) . . ?
O12 Ca1 Mn2 103.71(5) . 2_656 ?
O12 Ca1 Ca1 133.22(5) . 2_656 ?
O12 Ca1 O1 77.34(7) . . ?
O12 Ca1 O2 72.03(7) . 2_656 ?
O12 Ca1 O3 144.43(7) . . ?
O12 Ca1 O10 88.67(7) . . ?
O12 Ca1 O11 133.34(7) . 2_656 ?
O12 Ca1 O11 144.32(7) . . ?
O12 Ca1 O13 77.78(7) . . ?
O13 Ca1 Mn1 105.58(6) . . ?
O13 Ca1 Mn2 154.16(6) . 2_656 ?
O13 Ca1 Ca1 135.31(6) . 2_656 ?
O13 Ca1 O1 74.00(7) . . ?
O13 Ca1 O2 142.91(7) . 2_656 ?
O13 Ca1 O3 76.62(7) . . ?
O13 Ca1 O10 134.98(6) . . ?
O13 Ca1 O11 141.84(8) . 2_656 ?
O13 Ca1 O11 90.47(7) . . ?
O14 Ca1 Mn1 155.91(6) . . ?
O14 Ca1 Mn2 77.53(5) . 2_656 ?
O14 Ca1 Ca1 131.96(5) . 2_656 ?
O14 Ca1 O1 145.64(7) . . ?
O14 Ca1 O2 75.55(7) . 2_656 ?
O14 Ca1 O3 72.62(7) . . ?
O14 Ca1 O10 141.44(6) . . ?
O14 Ca1 O11 132.55(8) . . ?
O14 Ca1 O11 87.35(7) . 2_656 ?
O14 Ca1 O12 78.09(8) . . ?
O14 Ca1 O13 77.60(7) . . ?
O20 Cl1 O19 109.83(16) . . ?
O20 Cl1 O22 108.90(18) . . ?
O21 Cl1 O19 108.7(2) . . ?
O21 Cl1 O20 111.7(3) . . ?
O21 Cl1 O22 107.79(19) . . ?
O22 Cl1 O19 109.80(17) . . ?
O23 Cl2 O24 110.4(2) . . ?
O23 Cl2 O25 109.3(3) . . ?
O24 Cl2 O25 109.6(2) . . ?
O26 Cl2 O23 109.2(2) . . ?
O26 Cl2 O24 110.2(2) . . ?
O26 Cl2 O25 108.0(2) . . ?
Mn1 O1 Mn2 96.70(8) . . ?
Mn1 O1 Ca1 100.22(8) . . ?
Mn2 O1 Ca1 93.38(7) . . ?
C6 O1 Mn1 112.44(17) . . ?
C6 O1 Mn2 118.99(17) . . ?
C6 O1 Ca1 129.08(16) . . ?
Mn1 O2 Ca1 93.78(7) . 2_656 ?
Mn2 O2 Mn1 96.95(8) . . ?
Mn2 O2 Ca1 99.62(8) . 2_656 ?
C12 O2 Mn1 117.75(17) . . ?
C12 O2 Mn2 112.93(17) . . ?
C12 O2 Ca1 129.70(16) . 2_656 ?
Mn3 O3 Mn3 97.40(8) . 2_656 ?
Mn3 O3 Ca1 89.94(7) 2_656 . ?
Mn3 O3 Ca1 96.09(8) . . ?
C18 O3 Mn3 113.06(17) . . ?
C18 O3 Mn3 116.78(17) . 2_656 ?
C18 O3 Ca1 135.78(17) . . ?
C19 O4 Mn1 129.35(19) . . ?
C19 O5 Mn1 131.55(19) . 2_656 ?
C26 O6 Mn2 128.83(19) . . ?
C26 O7 Mn3 131.2(2) . . ?
C33 O8 Mn2 130.21(19) . . ?
C33 O9 Mn3 130.57(19) . . ?
Mn1 O10 Mn1 117.06(15) . 2_656 ?
Mn1 O10 Ca1 114.13(4) . 2_656 ?
Mn1 O10 Ca1 114.13(4) 2_656 . ?
Mn1 O10 Ca1 109.13(3) 2_656 2_656 ?
Mn1 O10 Ca1 109.13(3) . . ?
Ca1 O10 Ca1 90.29(9) . 2_656 ?
Mn2 O11 Ca1 108.58(9) . 2_656 ?
Mn2 O11 Ca1 112.93(9) . . ?
Mn3 O11 Mn2 116.25(10) . . ?
Mn3 O11 Ca1 112.23(9) . . ?
Mn3 O11 Ca1 113.75(9) . 2_656 ?
Ca1 O11 Ca1 90.23(7) . 2_656 ?
Ca1 O12 H12A 111.3 . . ?
Ca1 O12 H12B 111.2 . . ?
H12A O12 H12B 107.2 . . ?
Ca1 O13 H13A 111.4 . . ?
Ca1 O13 H13B 110.9 . . ?
H13A O13 H13B 107.5 . . ?
Ca1 O14 H14A 110.6 . . ?
Ca1 O14 H14B 110.4 . . ?
H14A O14 H14B 108.4 . . ?
H15A O15 H15B 107(4) . . ?
H16A O16 H16B 107(6) . . ?
H17A O17 H17B 109.4 . . ?
H18C O18 H18D 109.4 . . ?
C1 N1 Mn1 111.63(19) . . ?
C1 N1 C5 119.5(3) . . ?
C5 N1 Mn1 128.5(2) . . ?
C7 N2 Mn2 111.91(19) . . ?
C11 N2 Mn2 128.8(2) . . ?
C11 N2 C7 119.2(3) . . ?
C13 N3 Mn3 112.2(2) . . ?
C13 N3 C17 119.7(3) . . ?
C17 N3 Mn3 127.4(2) . . ?
N1 C1 C2 121.1(3) . . ?
N1 C1 C6 114.6(3) . . ?
C2 C1 C6 124.2(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
O1 C6 C1 110.0(2) . . ?
O1 C6 H6A 109.7 . . ?
O1 C6 H6B 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 121.7(3) . . ?
N2 C7 C12 114.6(3) . . ?
C8 C7 C12 123.8(3) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.5(3) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C10 121.7(3) . . ?
N2 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
O2 C12 C7 109.5(2) . . ?
O2 C12 H12C 109.8 . . ?
O2 C12 H12D 109.8 . . ?
C7 C12 H12C 109.8 . . ?
C7 C12 H12D 109.8 . . ?
H12C C12 H12D 108.2 . . ?
N3 C13 C14 120.5(3) . . ?
N3 C13 C18 115.1(3) . . ?
C14 C13 C18 124.3(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 122.3(3) . . ?
N3 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
O3 C18 C13 111.1(2) . . ?
O3 C18 H18A 109.4 . . ?
O3 C18 H18B 109.4 . . ?
C13 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O4 C19 C20 117.5(3) . . ?
O5 C19 O4 124.1(3) . . ?
O5 C19 C20 118.3(3) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 C25 119.6(3) . . ?
C25 C20 C19 119.0(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
O6 C26 C27 117.1(3) . . ?
O7 C26 O6 124.1(3) . . ?
O7 C26 C27 118.7(3) . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 C32 119.3(3) . . ?
C32 C27 C26 119.0(3) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
O8 C33 O9 124.1(3) . . ?
O8 C33 C34 119.3(3) . . ?
O9 C33 C34 116.5(3) . . ?
C35 C34 C33 118.9(3) . . ?
C39 C34 C33 121.9(3) . . ?
C39 C34 C35 119.0(3) . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.5(3) . . ?
C38 C39 H39 119.7 . . ?

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
O12 H12A O17 0.89 2.19 2.950(4) 143.4 .
O12 H12B O15 0.89 1.90 2.776(3) 168.8 .
O13 H13A O15 0.89 1.97 2.854(3) 172.7 .
O13 H13B O19 0.89 2.18 3.010(4) 155.0 .
O14 H14A O20 0.87 2.12 2.904(4) 148.8 .
O14 H14B O17 0.87 1.90 2.757(4) 169.2 .
O15 H15A O22 0.83(3) 2.06(3) 2.847(4) 160(4) 4_646
O15 H15B O16 0.84(3) 2.02(3) 2.813(4) 159(4) .
O16 H16A O21 0.80(6) 2.03(6) 2.789(5) 158(6) .
O16 H16B O24 0.75(6) 2.20(6) 2.921(5) 163(6) .
O17 H17A O16 0.85 2.03 2.865(5) 166.7 .
O17 H17B O18 0.85 2.09 2.639(15) 121.7 .
O17 H17B O23 0.85 2.26 2.938(5) 136.2 .

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 Mn1 O10 Ca1 131.53(6) 2_656 . . . ?
Mn1 Mn1 O10 Ca1 -129.19(7) 2_656 . . 2_656 ?
Mn1 Mn2 O11 Mn3 176.87(10) . . . . ?
Mn1 Mn2 O11 Ca1 45.06(8) . . . . ?
Mn1 Mn2 O11 Ca1 -53.38(7) . . . 2_656 ?
Mn1 O1 C6 C1 33.0(3) . . . . ?
Mn1 O2 C12 C7 -77.5(3) . . . . ?
Mn1 O4 C19 O5 -4.3(4) . . . . ?
Mn1 O4 C19 C20 178.55(19) . . . . ?
Mn1 O5 C19 O4 9.6(4) 2_656 . . . ?
Mn1 O5 C19 C20 -173.26(19) 2_656 . . . ?
Mn1 N1 C1 C2 171.8(2) . . . . ?
Mn1 N1 C1 C6 -7.7(3) . . . . ?
Mn1 N1 C5 C4 -171.3(2) . . . . ?
Mn2 Mn1 O10 Mn1 174.757(17) . . . 2_656 ?
Mn2 Mn1 O10 Ca1 -53.72(7) . . . . ?
Mn2 Mn1 O10 Ca1 45.56(7) . . . 2_656 ?
Mn2 Mn3 O11 Ca1 132.13(15) . . . . ?
Mn2 Mn3 O11 Ca1 -127.23(15) . . . 2_656 ?
Mn2 O1 C6 C1 -78.9(3) . . . . ?
Mn2 O2 C12 C7 34.3(3) . . . . ?
Mn2 O6 C26 O7 -7.6(4) . . . . ?
Mn2 O6 C26 C27 174.23(19) . . . . ?
Mn2 O8 C33 O9 8.1(4) . . . . ?
Mn2 O8 C33 C34 -174.93(19) . . . . ?
Mn2 N2 C7 C8 177.0(2) . . . . ?
Mn2 N2 C7 C12 -4.0(3) . . . . ?
Mn2 N2 C11 C10 -178.8(2) . . . . ?
Mn3 Mn2 O11 Ca1 129.75(15) . . . 2_656 ?
Mn3 Mn2 O11 Ca1 -131.81(15) . . . . ?
Mn3 Mn3 O11 Mn2 175.82(10) 2_656 . . . ?
Mn3 Mn3 O11 Ca1 -52.05(7) 2_656 . . . ?
Mn3 Mn3 O11 Ca1 48.59(8) 2_656 . . 2_656 ?
Mn3 O3 C18 C13 27.3(3) . . . . ?
Mn3 O3 C18 C13 -84.5(3) 2_656 . . . ?
Mn3 O7 C26 O6 15.3(4) . . . . ?
Mn3 O7 C26 C27 -166.50(19) . . . . ?
Mn3 O9 C33 O8 2.2(4) . . . . ?
Mn3 O9 C33 C34 -174.79(19) . . . . ?
Mn3 N3 C13 C14 172.5(3) . . . . ?
Mn3 N3 C13 C18 -5.2(3) . . . . ?
Mn3 N3 C17 C16 -170.9(3) . . . . ?
Ca1 Mn1 O10 Mn1 129.19(7) 2_656 . . 2_656 ?
Ca1 Mn1 O10 Mn1 -131.53(6) . . . 2_656 ?
Ca1 Mn1 O10 Ca1 -99.28(14) 2_656 . . . ?
Ca1 Mn1 O10 Ca1 99.28(14) . . . 2_656 ?
Ca1 Mn2 O11 Mn3 131.81(15) . . . . ?
Ca1 Mn2 O11 Mn3 -129.75(15) 2_656 . . . ?
Ca1 Mn2 O11 Ca1 98.44(11) 2_656 . . . ?
Ca1 Mn2 O11 Ca1 -98.44(11) . . . 2_656 ?
Ca1 Mn3 O11 Mn2 -132.13(15) . . . . ?
Ca1 Mn3 O11 Mn2 127.23(15) 2_656 . . . ?
Ca1 Mn3 O11 Ca1 100.64(12) . . . 2_656 ?
Ca1 Mn3 O11 Ca1 -100.64(12) 2_656 . . . ?
Ca1 O1 C6 C1 158.61(18) . . . . ?
Ca1 O2 C12 C7 160.22(18) 2_656 . . . ?
Ca1 O3 C18 C13 154.39(19) . . . . ?
O1 Mn1 O10 Mn1 -138.83(6) . . . 2_656 ?
O1 Mn1 O10 Ca1 91.98(9) . . . 2_656 ?
O1 Mn1 O10 Ca1 -7.30(9) . . . . ?
O1 Mn2 O11 Mn3 140.05(11) . . . . ?
O1 Mn2 O11 Ca1 8.25(9) . . . . ?
O1 Mn2 O11 Ca1 -90.20(8) . . . 2_656 ?
O2 Mn1 O10 Mn1 137.91(5) . . . 2_656 ?
O2 Mn1 O10 Ca1 -90.56(8) . . . . ?
O2 Mn1 O10 Ca1 8.72(9) . . . 2_656 ?
O2 Mn2 O11 Mn3 -136.95(11) . . . . ?
O2 Mn2 O11 Ca1 -7.20(9) . . . 2_656 ?
O2 Mn2 O11 Ca1 91.24(10) . . . . ?
O3 Mn3 O11 Mn2 -138.73(11) . . . . ?
O3 Mn3 O11 Mn2 138.83(11) 2_656 . . . ?
O3 Mn3 O11 Ca1 11.59(9) 2_656 . . 2_656 ?
O3 Mn3 O11 Ca1 94.03(10) . . . 2_656 ?
O3 Mn3 O11 Ca1 -89.05(9) 2_656 . . . ?
O3 Mn3 O11 Ca1 -6.60(10) . . . . ?
O4 Mn1 O10 Mn1 50.48(7) . . . 2_656 ?
O4 Mn1 O10 Ca1 -177.99(8) . . . . ?
O4 Mn1 O10 Ca1 -78.71(11) . . . 2_656 ?
O4 C19 C20 C21 23.8(4) . . . . ?
O4 C19 C20 C25 -160.2(3) . . . . ?
O5 Mn1 O10 Mn1 -44.49(6) 2_656 . . 2_656 ?
O5 Mn1 O10 Ca1 -173.68(9) 2_656 . . 2_656 ?
O5 Mn1 O10 Ca1 87.04(9) 2_656 . . . ?
O5 C19 C20 C21 -153.5(3) . . . . ?
O5 C19 C20 C25 22.5(4) . . . . ?
O6 Mn2 O11 Mn3 53.88(12) . . . . ?
O6 Mn2 O11 Ca1 -176.37(9) . . . 2_656 ?
O6 Mn2 O11 Ca1 -77.92(10) . . . . ?
O6 C26 C27 C28 10.0(4) . . . . ?
O6 C26 C27 C32 -173.7(3) . . . . ?
O7 Mn3 O11 Mn2 -46.23(12) . . . . ?
O7 Mn3 O11 Ca1 85.90(10) . . . . ?
O7 Mn3 O11 Ca1 -173.46(9) . . . 2_656 ?
O7 C26 C27 C28 -168.3(3) . . . . ?
O7 C26 C27 C32 8.0(4) . . . . ?
O8 Mn2 O11 Mn3 -43.63(11) . . . . ?
O8 Mn2 O11 Ca1 86.12(9) . . . 2_656 ?
O8 Mn2 O11 Ca1 -175.44(9) . . . . ?
O8 C33 C34 C35 5.7(4) . . . . ?
O8 C33 C34 C39 -170.2(3) . . . . ?
O9 Mn3 O11 Mn2 51.83(12) . . . . ?
O9 Mn3 O11 Ca1 -176.05(9) . . . . ?
O9 Mn3 O11 Ca1 -75.41(10) . . . 2_656 ?
O9 C33 C34 C35 -177.1(3) . . . . ?
O9 C33 C34 C39 6.9(4) . . . . ?
N1 Mn1 O10 Mn1 -118.9(5) . . . 2_656 ?
N1 Mn1 O10 Ca1 111.9(5) . . . 2_656 ?
N1 Mn1 O10 Ca1 12.7(5) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
N1 C1 C6 O1 -15.3(4) . . . . ?
N2 Mn2 O11 Mn3 -116.6(5) . . . . ?
N2 Mn2 O11 Ca1 111.6(5) . . . . ?
N2 Mn2 O11 Ca1 13.2(6) . . . 2_656 ?
N2 C7 C8 C9 2.7(5) . . . . ?
N2 C7 C12 O2 -18.6(4) . . . . ?
N3 C13 C14 C15 -0.8(5) . . . . ?
N3 C13 C18 O3 -13.7(4) . . . . ?
C1 N1 C5 C4 0.6(5) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C1 C6 O1 165.1(3) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C3 C4 C5 N1 0.9(5) . . . . ?
C5 N1 C1 C2 -1.4(4) . . . . ?
C5 N1 C1 C6 179.0(3) . . . . ?
C6 C1 C2 C3 -179.9(3) . . . . ?
C7 N2 C11 C10 -2.2(5) . . . . ?
C7 C8 C9 C10 -2.9(5) . . . . ?
C8 C7 C12 O2 160.3(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 N2 1.9(5) . . . . ?
C11 N2 C7 C8 -0.2(4) . . . . ?
C11 N2 C7 C12 178.8(3) . . . . ?
C12 C7 C8 C9 -176.2(3) . . . . ?
C13 N3 C17 C16 -0.6(5) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C13 C18 O3 168.7(3) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 N3 0.4(6) . . . . ?
C17 N3 C13 C14 0.8(5) . . . . ?
C17 N3 C13 C18 -176.9(3) . . . . ?
C18 C13 C14 C15 176.7(3) . . . . ?
C19 C20 C21 C22 173.8(3) . . . . ?
C19 C20 C25 C24 -175.5(3) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C21 C20 C25 C24 0.6(5) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C22 C23 C24 C25 -2.7(5) . . . . ?
C23 C24 C25 C20 1.9(5) . . . . ?
C25 C20 C21 C22 -2.1(5) . . . . ?
C26 C27 C28 C29 175.2(3) . . . . ?
C26 C27 C32 C31 -176.2(3) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C28 C27 C32 C31 0.2(5) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C29 C30 C31 C32 -0.8(6) . . . . ?
C30 C31 C32 C27 0.8(6) . . . . ?
C32 C27 C28 C29 -1.1(5) . . . . ?
C33 C34 C35 C36 -174.7(3) . . . . ?
C33 C34 C39 C38 174.0(3) . . . . ?
C34 C35 C36 C37 0.0(6) . . . . ?
C35 C34 C39 C38 -2.0(5) . . . . ?
C35 C36 C37 C38 -0.8(6) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
C37 C38 C39 C34 1.2(6) . . . . ?
C39 C34 C35 C36 1.3(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 0.0380 1.0027 0.9981 -0.0029 -0.0113 0.1201 -0.0055
1 0 0 0.0406 0.9998 -0.0011 -0.0018 0.0127 0.0312 -0.0525
0 0 -1 0.0973 -0.0006 0.0002 -0.9989 -0.0575 -0.0146 -0.0017
1 1 -1 0.0406 1.0021 0.9983 -1.0019 -0.0688 0.1055 -0.0072
1 -1 0 0.0342 0.9968 -1.0004 -0.0006 0.0367 -0.0577 -0.0996
-1 1 0 0.0342 -0.9968 1.0004 0.0006 -0.0367 0.0577 0.0996
-1 1 1 0.0491 -0.9962 1.0002 0.9995 0.0208 0.0723 0.1014
-1 -1 0 0.0220 -1.0027 -0.9981 0.0029 0.0113 -0.1201 0.0055
-1 0 0 0.0336 -0.9998 0.0011 0.0018 -0.0127 -0.0312 0.0525
0 0 1 0.0983 0.0006 -0.0002 0.9989 0.0575 0.0146 0.0017

_olex2_submission_special_instructions 'No special instructions were received'
