# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_gt333sq

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H27 I4 Mn N6 O2'
_chemical_formula_sum            'C49 H27 I4 Mn N6 O2'
_chemical_formula_weight         1294.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.9158(3)
_cell_length_b                   11.1440(4)
_cell_length_c                   14.0968(6)
_cell_angle_alpha                83.256(2)
_cell_angle_beta                 72.321(2)
_cell_angle_gamma                84.057(2)
_cell_volume                     1321.83(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    8954
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      28.54

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22514
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         28.54
_reflns_number_total             10572
_reflns_number_gt                8954
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 

 The structure contains severely disordered dichloromethane solvent, which
 could not be modeled by discrete atoms. Its contribution was subtracted
 by the Squeeze technique, using the PLATON software (Spek, 2009).

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0561P)²+0.2426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_number_reflns         10572
_refine_ls_number_parameters     560
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.006

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.61583(17) -0.83111(12) 0.70448(11) 0.01310(18) Uani 1 1 d U . .
I2 I 0.28200(5) -0.01170(3) 0.47587(3) 0.02595(14) Uani 1 1 d U . .
I3 I 0.93270(5) -1.66266(3) 0.92757(3) 0.02533(14) Uani 1 1 d U . .
I4 I 0.18251(6) -0.67738(4) 1.41102(4) 0.03200(16) Uani 1 1 d U . .
I5 I 1.04082(6) -1.01017(5) 0.00312(4) 0.03870(18) Uani 1 1 d U . .
N6 N 0.7213(7) -0.9816(5) 0.6360(5) 0.0172(13) Uani 1 1 d U . .
N7 N 0.5942(7) -0.9270(5) 0.8372(5) 0.0158(13) Uani 1 1 d U . .
N8 N 0.6262(7) -0.7435(5) 0.5671(5) 0.0178(12) Uani 1 1 d U . .
N9 N 0.4950(7) -0.6874(6) 0.7723(5) 0.0166(12) Uani 1 1 d U . .
C10 C 0.4555(9) -0.7678(8) 0.9474(6) 0.0185(14) Uani 1 1 d U . .
C11 C 0.8382(9) -1.1740(7) 0.6067(6) 0.0225(16) Uani 1 1 d U . .
H11 H 0.8764 -1.2557 0.6172 0.027 Uiso 1 1 calc R . .
C12 C 0.5692(9) -0.6263(6) 0.5528(6) 0.0164(14) Uani 1 1 d U . .
C13 C 0.4864(9) -0.5515(6) 0.6238(6) 0.0153(14) Uani 1 1 d U . .
C14 C 0.8330(10) -0.9296(7) 0.3530(6) 0.0196(15) Uani 1 1 d U . .
C15 C 0.6853(10) -0.6916(7) 0.4008(7) 0.0239(18) Uani 1 1 d U . .
H15 H 0.7271 -0.6973 0.3308 0.029 Uiso 1 1 calc R . .
C16 C 0.5204(9) -0.8847(7) 0.9301(6) 0.0168(15) Uani 1 1 d U . .
C17 C 0.3451(10) -0.1910(7) 0.5233(7) 0.025(2) Uani 1 1 d U . .
C18 C 0.9912(10) -0.9527(8) 0.3082(7) 0.0309(19) Uani 1 1 d U . .
H18 H 1.0627 -0.9525 0.3462 0.037 Uiso 1 1 calc R . .
C19 C 0.8486(9) -1.1102(7) 0.5180(6) 0.0206(16) Uani 1 1 d U . .
H19 H 0.8954 -1.1394 0.4542 0.025 Uiso 1 1 calc R . .
C20 C 0.7759(9) -0.9889(7) 0.5367(6) 0.0180(16) Uani 1 1 d U . .
C21 C 0.6076(10) -0.5921(7) 0.4475(6) 0.0224(17) Uani 1 1 d U . .
H21 H 0.5837 -0.5154 0.4161 0.027 Uiso 1 1 calc R . .
C22 C 0.4933(10) -0.7367(8) 1.1126(7) 0.032(2) Uani 1 1 d U . .
H22 H 0.6041 -0.7490 1.0834 0.039 Uiso 1 1 calc R . .
C23 C 1.0482(10) -0.9756(9) 0.2112(7) 0.036(2) Uani 1 1 d U . .
H23 H 1.1591 -0.9884 0.1824 0.043 Uiso 1 1 calc R . .
C24 C 0.7878(10) -0.9588(9) 0.1969(7) 0.039(2) Uani 1 1 d U . .
H24 H 0.7179 -0.9596 0.1578 0.047 Uiso 1 1 calc R . .
C25 C 0.4396(11) -0.4218(7) 0.5874(6) 0.0205(17) Uani 1 1 d U . .
C26 C 0.4541(9) -0.5796(6) 0.7285(6) 0.0183(15) Uani 1 1 d U . .
C27 C 0.2756(11) -0.7005(7) 1.2575(6) 0.0235(17) Uani 1 1 d U . .
C28 C 0.2926(9) -0.3962(7) 0.5672(8) 0.038(2) Uani 1 1 d U . .
H28 H 0.2242 -0.4595 0.5774 0.045 Uiso 1 1 calc R . .
C29 C 0.2476(10) -0.2834(7) 0.5335(8) 0.040(2) Uani 1 1 d U . .
H29 H 0.1511 -0.2682 0.5172 0.048 Uiso 1 1 calc R . .
C30 C 0.4361(10) -0.6762(7) 0.8769(6) 0.0188(16) Uani 1 1 d U . .
C31 C 0.7767(10) -1.2487(8) 0.8153(6) 0.0200(15) Uani 1 1 d U . .
C32 C 0.6909(9) -0.7855(7) 0.4789(7) 0.0189(16) Uani 1 1 d U . .
C33 C 0.7584(8) -1.0949(6) 0.6822(6) 0.0160(14) Uani 1 1 d U . .
C34 C 0.8661(9) -1.4858(6) 0.8781(5) 0.0154(15) Uani 1 1 d U . .
C35 C 0.3609(10) -0.5589(7) 0.8925(6) 0.0219(17) Uani 1 1 d U . .
H35 H 0.3129 -0.5273 0.9553 0.026 Uiso 1 1 calc R . .
C36 C 0.4867(11) -0.2133(7) 0.5434(9) 0.047(4) Uani 1 1 d U . .
H36 H 0.5525 -0.1488 0.5357 0.056 Uiso 1 1 calc R . .
C37 C 0.9528(11) -0.9808(8) 0.1542(6) 0.0284(19) Uani 1 1 d U . .
C38 C 0.9409(10) -1.3875(8) 0.8904(8) 0.037(2) Uani 1 1 d U . .
H38 H 1.0239 -1.4009 0.9205 0.045 Uiso 1 1 calc R . .
C39 C 0.5346(11) -0.3289(7) 0.5747(9) 0.057(4) Uani 1 1 d U . .
H39 H 0.6338 -0.3439 0.5874 0.069 Uiso 1 1 calc R . .
C40 C 0.5297(10) -0.9803(8) 1.0098(6) 0.0214(17) Uani 1 1 d U . .
H40 H 0.4937 -0.9742 1.0799 0.026 Uiso 1 1 calc R . .
C41 C 0.3920(9) -0.7393(7) 1.0555(6) 0.0209(16) Uani 1 1 d U . .
C42 C 0.5999(10) -1.0781(8) 0.9623(7) 0.0271(18) Uani 1 1 d U . .
H42 H 0.6178 -1.1559 0.9942 0.033 Uiso 1 1 calc R . .
C43 C 0.6437(9) -1.0478(7) 0.8569(6) 0.0198(15) Uani 1 1 d U . .
C44 C 0.9807(7) -0.7470(6) 0.6746(5) 0.0199(13) Uani 1 1 d U . .
C45 C 0.2293(9) -0.7151(8) 1.1012(6) 0.0301(19) Uani 1 1 d U . .
H45 H 0.1597 -0.7124 1.0615 0.036 Uiso 1 1 calc R . .
C46 C 0.7550(12) -1.4673(9) 0.8326(9) 0.053(3) Uani 1 1 d U . .
H46 H 0.7060 -1.5342 0.8219 0.063 Uiso 1 1 calc R . .
C47 C 0.7693(9) -0.9010(6) 0.4575(6) 0.0182(15) Uani 1 1 d U . .
C48 C 0.1663(11) -0.6954(8) 1.2004(7) 0.0330(19) Uani 1 1 d U . .
H48 H 0.0561 -0.6792 1.2295 0.040 Uiso 1 1 calc R . .
C49 C 0.7323(10) -0.9368(8) 0.2928(6) 0.0309(19) Uani 1 1 d U . .
H49 H 0.6214 -0.9256 0.3221 0.037 Uiso 1 1 calc R . .
C50 C 0.7088(10) -1.3481(8) 0.7997(8) 0.048(3) Uani 1 1 d U . .
H50 H 0.6298 -1.3361 0.7664 0.058 Uiso 1 1 calc R . .
C51 C 0.4316(10) -0.7159(8) 1.2133(7) 0.0336(19) Uani 1 1 d U . .
H51 H 0.5020 -0.7127 1.2517 0.040 Uiso 1 1 calc R . .
C52 C 0.7203(9) -1.1300(7) 0.7843(6) 0.0272(15) Uani 1 1 d U . .
C53 C 0.3701(10) -0.4998(7) 0.8009(6) 0.0234(17) Uani 1 1 d U . .
H53 H 0.3280 -0.4198 0.7880 0.028 Uiso 1 1 calc R . .
O54 O 0.8388(6) -0.7747(5) 0.7024(4) 0.0226(12) Uani 1 1 d U . .
O55 O 1.0280(6) -0.6506(5) 0.6290(5) 0.0255(13) Uani 1 1 d U . .
C56 C 0.8956(9) -1.2702(7) 0.8592(7) 0.0287(19) Uani 1 1 d U . .
H56 H 0.9475 -1.2042 0.8685 0.034 Uiso 1 1 calc R . .
C57 C 1.0968(10) -0.8343(8) 0.7051(7) 0.0240(10) Uani 1 1 d U . .
C58 C 1.2527(6) -0.8113(5) 0.6865(4) 0.0155(11) Uani 1 1 d U . .
H58 H 1.2840 -0.7339 0.6553 0.019 Uiso 1 1 calc R . .
N59 N 1.3630(7) -0.8902(5) 0.7092(5) 0.0183(13) Uani 1 1 d U . .
C60 C 1.3125(7) -1.0017(6) 0.7504(5) 0.0242(14) Uani 1 1 d U . .
H60 H 1.3878 -1.0588 0.7689 0.029 Uiso 1 1 calc R . .
N61 N 1.1706(8) -1.0376(6) 0.7670(5) 0.0258(16) Uani 1 1 d U . .
C62 C 1.0613(7) -0.9560(6) 0.7447(5) 0.0242(14) Uani 1 1 d U . .
H62 H 0.9577 -0.9797 0.7556 0.029 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 N9 2.004(7) . ?
Mn1 N7 2.008(6) . ?
Mn1 N8 2.043(6) . ?
Mn1 N6 2.033(7) . ?
Mn1 O54 2.138(5) . ?
Mn1 N59 2.393(6) 1_455 ?
I2 C17 2.107(7) . ?
I3 C34 2.100(6) . ?
I4 C27 2.105(9) . ?
I5 C37 2.086(9) . ?
N6 C20 1.345(11) . ?
N6 C33 1.407(8) . ?
N7 C16 1.388(10) . ?
N7 C43 1.395(9) . ?
N8 C32 1.321(11) . ?
N8 C12 1.367(9) . ?
N9 C26 1.351(8) . ?
N9 C30 1.423(11) . ?
C10 C30 1.374(11) . ?
C10 C16 1.386(11) . ?
C10 C41 1.516(11) . ?
C11 C19 1.346(10) . ?
C11 C33 1.430(12) . ?
C12 C13 1.364(11) . ?
C12 C21 1.433(10) . ?
C13 C26 1.419(11) . ?
C13 C25 1.535(9) . ?
C14 C18 1.369(12) . ?
C14 C49 1.424(11) . ?
C14 C47 1.468(12) . ?
C15 C21 1.370(11) . ?
C15 C32 1.436(10) . ?
C16 C40 1.470(10) . ?
C17 C36 1.368(11) . ?
C17 C29 1.383(11) . ?
C18 C23 1.352(13) . ?
C19 C20 1.454(12) . ?
C20 C47 1.408(10) . ?
C22 C41 1.384(10) . ?
C22 C51 1.396(13) . ?
C23 C37 1.345(12) . ?
C24 C49 1.334(13) . ?
C24 C37 1.417(13) . ?
C25 C39 1.366(11) . ?
C25 C28 1.418(11) . ?
C26 C53 1.416(12) . ?
C27 C51 1.342(12) . ?
C27 C48 1.435(11) . ?
C28 C29 1.355(10) . ?
C30 C35 1.415(11) . ?
C31 C56 1.370(10) . ?
C31 C50 1.384(13) . ?
C31 C52 1.433(11) . ?
C32 C47 1.419(10) . ?
C33 C52 1.392(11) . ?
C34 C46 1.322(11) . ?
C34 C38 1.393(11) . ?
C35 C53 1.363(11) . ?
C36 C39 1.379(10) . ?
C38 C56 1.389(11) . ?
C40 C42 1.343(11) . ?
C41 C45 1.409(11) . ?
C42 C43 1.425(11) . ?
C43 C52 1.421(12) . ?
C44 O55 1.230(8) . ?
C44 O54 1.265(7) . ?
C44 C57 1.472(9) . ?
C45 C48 1.374(12) . ?
C46 C50 1.416(12) . ?
C57 C58 1.379(10) . ?
C57 C62 1.434(10) . ?
C58 N59 1.337(7) . ?
N59 C60 1.368(8) . ?
N59 Mn1 2.393(6) 1_655 ?
C60 N61 1.311(8) . ?
N61 C62 1.345(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
N9 Mn1 N7 90.9(3) . . ?
N9 Mn1 N8 91.0(2) . . ?
N7 Mn1 N8 175.2(3) . . ?
N9 Mn1 N6 175.3(3) . . ?
N7 Mn1 N6 88.9(3) . . ?
N8 Mn1 N6 88.8(3) . . ?
N9 Mn1 O54 93.4(2) . . ?
N7 Mn1 O54 90.9(2) . . ?
N8 Mn1 O54 93.4(2) . . ?
N6 Mn1 O54 91.3(2) . . ?
N9 Mn1 N59 85.2(2) . 1_455 ?
N7 Mn1 N59 88.9(2) . 1_455 ?
N8 Mn1 N59 86.8(2) . 1_455 ?
N6 Mn1 N59 90.1(2) . 1_455 ?
O54 Mn1 N59 178.6(3) . 1_455 ?
C20 N6 C33 107.1(7) . . ?
C20 N6 Mn1 125.7(5) . . ?
C33 N6 Mn1 127.1(5) . . ?
C16 N7 C43 105.6(6) . . ?
C16 N7 Mn1 125.6(5) . . ?
C43 N7 Mn1 128.8(6) . . ?
C32 N8 C12 108.5(6) . . ?
C32 N8 Mn1 127.7(5) . . ?
C12 N8 Mn1 123.8(6) . . ?
C26 N9 C30 105.2(7) . . ?
C26 N9 Mn1 127.5(5) . . ?
C30 N9 Mn1 127.3(5) . . ?
C30 C10 C16 126.8(8) . . ?
C30 C10 C41 116.2(7) . . ?
C16 C10 C41 116.9(7) . . ?
C19 C11 C33 106.8(7) . . ?
C13 C12 N8 127.8(7) . . ?
C13 C12 C21 123.7(6) . . ?
N8 C12 C21 108.5(7) . . ?
C12 C13 C26 125.2(6) . . ?
C12 C13 C25 117.4(7) . . ?
C26 C13 C25 117.1(7) . . ?
C18 C14 C49 116.0(8) . . ?
C18 C14 C47 122.5(7) . . ?
C49 C14 C47 121.4(7) . . ?
C21 C15 C32 106.2(8) . . ?
N7 C16 C10 126.0(7) . . ?
N7 C16 C40 110.0(7) . . ?
C10 C16 C40 123.9(8) . . ?
C36 C17 C29 120.9(7) . . ?
C36 C17 I2 117.7(6) . . ?
C29 C17 I2 121.4(5) . . ?
C23 C18 C14 121.8(8) . . ?
C11 C19 C20 108.3(8) . . ?
N6 C20 C47 129.9(8) . . ?
N6 C20 C19 108.8(6) . . ?
C47 C20 C19 121.3(8) . . ?
C15 C21 C12 106.7(7) . . ?
C41 C22 C51 119.6(8) . . ?
C37 C23 C18 122.0(8) . . ?
C49 C24 C37 118.9(8) . . ?
C39 C25 C28 118.4(7) . . ?
C39 C25 C13 122.1(7) . . ?
C28 C25 C13 119.5(7) . . ?
N9 C26 C53 111.2(7) . . ?
N9 C26 C13 124.4(7) . . ?
C53 C26 C13 124.3(6) . . ?
C51 C27 C48 120.6(8) . . ?
C51 C27 I4 121.8(6) . . ?
C48 C27 I4 117.6(7) . . ?
C29 C28 C25 121.5(8) . . ?
C28 C29 C17 118.6(7) . . ?
C10 C30 N9 122.9(8) . . ?
C10 C30 C35 128.2(8) . . ?
N9 C30 C35 108.9(7) . . ?
C56 C31 C50 117.6(7) . . ?
C56 C31 C52 123.7(8) . . ?
C50 C31 C52 118.7(7) . . ?
N8 C32 C47 128.2(7) . . ?
N8 C32 C15 110.1(7) . . ?
C47 C32 C15 121.6(9) . . ?
C52 C33 N6 127.2(8) . . ?
C52 C33 C11 123.8(7) . . ?
N6 C33 C11 109.0(6) . . ?
C46 C34 C38 119.5(7) . . ?
C46 C34 I3 120.0(6) . . ?
C38 C34 I3 120.6(5) . . ?
C53 C35 C30 107.3(8) . . ?
C17 C36 C39 120.4(7) . . ?
C23 C37 C24 118.8(9) . . ?
C23 C37 I5 122.1(7) . . ?
C24 C37 I5 119.1(6) . . ?
C56 C38 C34 120.7(7) . . ?
C25 C39 C36 120.2(8) . . ?
C42 C40 C16 105.2(8) . . ?
C22 C41 C45 118.0(8) . . ?
C22 C41 C10 120.6(7) . . ?
C45 C41 C10 121.4(7) . . ?
C40 C42 C43 109.9(7) . . ?
N7 C43 C42 109.2(8) . . ?
N7 C43 C52 126.0(7) . . ?
C42 C43 C52 124.7(7) . . ?
O55 C44 O54 125.4(6) . . ?
O55 C44 C57 117.4(6) . . ?
O54 C44 C57 117.1(6) . . ?
C48 C45 C41 123.2(8) . . ?
C34 C46 C50 120.2(9) . . ?
C20 C47 C32 119.5(9) . . ?
C20 C47 C14 120.9(7) . . ?
C32 C47 C14 119.4(7) . . ?
C45 C48 C27 116.5(8) . . ?
C24 C49 C14 122.5(8) . . ?
C31 C50 C46 121.3(7) . . ?
C27 C51 C22 121.9(8) . . ?
C33 C52 C43 121.9(7) . . ?
C33 C52 C31 117.8(8) . . ?
C43 C52 C31 119.9(7) . . ?
C35 C53 C26 107.3(7) . . ?
C44 O54 Mn1 163.2(5) . . ?
C31 C56 C38 120.7(7) . . ?
C58 C57 C62 114.4(6) . . ?
C58 C57 C44 123.0(7) . . ?
C62 C57 C44 122.1(7) . . ?
N59 C58 C57 124.7(6) . . ?
C58 N59 C60 115.0(5) . . ?
C58 N59 Mn1 122.3(4) . 1_655 ?
C60 N59 Mn1 121.9(4) . 1_655 ?
N61 C60 N59 126.5(6) . . ?
C60 N61 C62 117.3(6) . . ?
N61 C62 C57 121.9(6) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.074 0.660 0.205 319 81 ' '
_platon_squeeze_details          
;

 Disordered dichloromethane crystallization solvent.
;

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        28.54
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.134
_database_code_depnum_ccdc_archive 'CCDC 1005892'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_gt32sq

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H28 I4 Mn N5 O2'
_chemical_formula_sum            'C50 H28 I4 Mn N5 O2'
_chemical_formula_weight         1293.31

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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   34.108(2)
_cell_length_b                   9.5282(6)
_cell_length_c                   19.5702(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.626(2)
_cell_angle_gamma                90.00
_cell_volume                     5685.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    6230
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      28.33

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5805
_exptl_absorpt_correction_T_max  0.7924
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1.0 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27103
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         28.33
_reflns_number_total             7061
_reflns_number_gt                6230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 

 The structure contains severely disordered dichloromethane solvent,
 which could not be reliably modeled by discrete atoms. Its contribution
 to the diffraction pattern was thus subtracted by the Squeeze technique,
 using the PLATON software (Spek, 2009).

 THe axial ligand assumes two alternative orientations. In order to avoid
 high correlations between atomic parameters, the ligand's atoms were
 assigned isotropic ADPs.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0744P)²+6.2452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7061
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.24416(5) 0.2500 0.01091(11) Uani 1 2 d S . .
I2 I 0.198298(6) 0.21554(3) 0.189684(13) 0.03502(8) Uani 1 1 d . . .
I3 I 0.619911(6) 0.30826(3) 0.806920(11) 0.03443(8) Uani 1 1 d . . .
N4 N 0.43972(7) 0.2330(2) 0.16164(12) 0.0181(4) Uani 1 1 d . . .
N5 N 0.47337(7) 0.2353(2) 0.32359(12) 0.0149(4) Uani 1 1 d . . .
C6 C 0.42948(8) 0.2226(2) 0.30520(15) 0.0167(5) Uani 1 1 d . . .
C7 C 0.39484(8) 0.2214(3) 0.23150(15) 0.0175(5) Uani 1 1 d . . .
C8 C 0.49552(8) 0.2396(3) 0.40193(14) 0.0190(5) Uani 1 1 d . . .
C9 C 0.59207(8) 0.2865(3) 0.68782(15) 0.0206(5) Uani 1 1 d . . .
C10 C 0.34904(8) 0.2160(3) 0.22333(15) 0.0206(5) Uani 1 1 d . . .
C11 C 0.40012(8) 0.2295(3) 0.16487(16) 0.0211(5) Uani 1 1 d . . .
C12 C 0.42419(9) 0.2160(3) 0.37374(16) 0.0206(5) Uani 1 1 d . . .
H12 H 0.3973 0.2051 0.3768 0.025 Uiso 1 1 calc R . .
C13 C 0.59522(10) 0.1596(3) 0.65623(16) 0.0258(6) Uani 1 1 d . . .
H13 H 0.6090 0.0816 0.6883 0.031 Uiso 1 1 calc R . .
C14 C 0.26338(9) 0.2116(3) 0.20533(17) 0.0265(6) Uani 1 1 d . . .
C15 C 0.55488(10) 0.3872(3) 0.56294(17) 0.0288(6) Uani 1 1 d . . .
H15 H 0.5409 0.4652 0.5311 0.035 Uiso 1 1 calc R . .
C16 C 0.46464(9) 0.2281(3) 0.43339(16) 0.0233(5) Uani 1 1 d . . .
H16 H 0.4714 0.2290 0.4861 0.028 Uiso 1 1 calc R . .
C17 C 0.55830(8) 0.2615(3) 0.53007(15) 0.0213(5) Uani 1 1 d . . .
C18 C 0.32259(9) 0.0990(3) 0.19206(16) 0.0238(5) Uani 1 1 d . . .
H18 H 0.3339 0.0204 0.1767 0.029 Uiso 1 1 calc R . .
C19 C 0.33219(10) 0.3290(3) 0.24647(18) 0.0275(6) Uani 1 1 d . . .
H19 H 0.3501 0.4089 0.2686 0.033 Uiso 1 1 calc R . .
C20 C 0.54077(9) 0.2479(3) 0.44567(15) 0.0229(5) Uani 1 1 d . . .
C21 C 0.36469(10) 0.2402(4) 0.08940(18) 0.0328(7) Uani 1 1 d . . .
H21 H 0.3343 0.2403 0.0763 0.039 Uiso 1 1 calc R . .
C22 C 0.57813(10) 0.1471(3) 0.57742(16) 0.0255(6) Uani 1 1 d . . .
H22 H 0.5800 0.0598 0.5556 0.031 Uiso 1 1 calc R . .
C23 C 0.27955(9) 0.0960(3) 0.18302(17) 0.0266(6) Uani 1 1 d . . .
H23 H 0.2616 0.0158 0.1619 0.032 Uiso 1 1 calc R . .
C24 C 0.42963(9) 0.2452(3) 0.08507(16) 0.0249(6) Uani 1 1 d . . .
C25 C 0.28926(10) 0.3267(3) 0.23760(19) 0.0304(6) Uani 1 1 d . . .
H25 H 0.2780 0.4043 0.2538 0.036 Uiso 1 1 calc R . .
C26 C 0.57171(9) 0.4002(3) 0.64187(18) 0.0285(6) Uani 1 1 d . . .
H26 H 0.5692 0.4865 0.6639 0.034 Uiso 1 1 calc R . .
C27 C 0.38255(10) 0.2500(4) 0.04054(18) 0.0369(8) Uani 1 1 d . . .
H27 H 0.3670 0.2584 -0.0135 0.044 Uiso 1 1 calc R . .
O28 O 0.5000 0.4669(3) 0.2500 0.0232(5) Uani 1 2 d S . .
O29 O 0.52669(15) 0.5125(4) 0.3711(2) 0.0301(9) Uani 0.50 1 d P . .
C30 C 0.51263(16) 0.5469(5) 0.3036(3) 0.0190(9) Uani 0.50 1 d P . .
C31 C 0.50823(14) 0.7054(2) 0.2851(2) 0.0172(9) Uiso 0.50 1 d PG . .
C32 C 0.51837(12) 0.7956(3) 0.34657(14) 0.0240(11) Uiso 0.50 1 d PG . .
C33 C 0.51565(12) 0.9400(3) 0.33512(14) 0.0253(11) Uiso 0.50 1 d PG . .
N34 N 0.50279(13) 0.9941(2) 0.26224(17) 0.0155(8) Uiso 0.50 1 d PG . .
C35 C 0.49265(12) 0.9039(3) 0.20079(13) 0.0216(10) Uiso 0.50 1 d PG . .
C36 C 0.49537(13) 0.7595(3) 0.21224(16) 0.0231(11) Uiso 0.50 1 d PG . .
H32 H 0.5272 0.7590 0.3971 0.028 Uiso 0.50 1 d P . .
H33 H 0.5226 1.0019 0.3772 0.028 Uiso 0.50 1 d P . .
H35 H 0.4841 0.9391 0.1513 0.028 Uiso 0.50 1 d P . .
H36 H 0.4887 0.6963 0.1711 0.028 Uiso 0.50 1 d P . .


_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 N4 2.011(2) . ?
Mn1 N4 2.011(2) 2_655 ?
Mn1 N5 2.020(2) 2_655 ?
Mn1 N5 2.020(2) . ?
Mn1 O28 2.122(3) . ?
Mn1 N34 2.392(3) 2_645 ?
Mn1 N34 2.392(3) 1_545 ?
I2 C14 2.101(3) . ?
I3 C9 2.096(3) . ?
N4 C11 1.381(3) . ?
N4 C24 1.384(3) . ?
N5 C8 1.373(3) . ?
N5 C6 1.379(3) . ?
C6 C7 1.396(4) . ?
C6 C12 1.433(4) . ?
C7 C11 1.396(4) . ?
C7 C10 1.498(3) . ?
C8 C20 1.392(4) . ?
C8 C16 1.443(4) . ?
C9 C26 1.380(4) . ?
C9 C13 1.384(4) . ?
C10 C19 1.388(4) . ?
C10 C18 1.392(4) . ?
C11 C21 1.433(4) . ?
C12 C16 1.355(4) . ?
C13 C22 1.388(4) . ?
C14 C25 1.371(5) . ?
C14 C23 1.387(4) . ?
C15 C17 1.389(4) . ?
C15 C26 1.392(4) . ?
C17 C22 1.393(4) . ?
C17 C20 1.489(4) . ?
C18 C23 1.398(4) . ?
C19 C25 1.395(4) . ?
C20 C24 1.388(4) 2_655 ?
C21 C27 1.348(5) . ?
C24 C20 1.388(4) 2_655 ?
C24 C27 1.444(4) . ?
O28 C30 1.209(5) . ?
O29 C30 1.231(7) . ?
C30 C31 1.544(5) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 N34 1.3900 . ?
N34 C35 1.3900 . ?
N34 Mn1 2.392(2) 1_565 ?
C35 C36 1.3900 . ?

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
N4 Mn1 N4 173.95(13) . 2_655 ?
N4 Mn1 N5 89.87(9) . 2_655 ?
N4 Mn1 N5 89.87(9) 2_655 2_655 ?
N4 Mn1 N5 89.87(9) . . ?
N4 Mn1 N5 89.88(9) 2_655 . ?
N5 Mn1 N5 175.19(12) 2_655 . ?
N4 Mn1 O28 93.03(7) . . ?
N4 Mn1 N34 90.7(4) . 1_545 ?
N5 Mn1 N34 84.1(4) . 1_545 ?
O28 Mn1 N34 174.9(3) . 1_545 ?
C11 N4 C24 106.1(2) . . ?
C11 N4 Mn1 127.32(18) . . ?
C24 N4 Mn1 126.08(18) . . ?
C8 N5 C6 106.5(2) . . ?
C8 N5 Mn1 126.64(17) . . ?
C6 N5 Mn1 126.87(18) . . ?
N5 C6 C7 126.0(2) . . ?
N5 C6 C12 109.7(2) . . ?
C7 C6 C12 124.3(2) . . ?
C11 C7 C6 124.1(2) . . ?
C11 C7 C10 117.8(2) . . ?
C6 C7 C10 118.0(2) . . ?
N5 C8 C20 126.3(2) . . ?
N5 C8 C16 109.4(2) . . ?
C20 C8 C16 124.2(2) . . ?
C26 C9 C13 120.8(3) . . ?
C26 C9 I3 119.5(2) . . ?
C13 C9 I3 119.7(2) . . ?
C19 C10 C18 118.9(2) . . ?
C19 C10 C7 120.2(2) . . ?
C18 C10 C7 120.9(2) . . ?
N4 C11 C7 125.6(2) . . ?
N4 C11 C21 110.0(2) . . ?
C7 C11 C21 124.4(2) . . ?
C16 C12 C6 107.2(2) . . ?
C9 C13 C22 119.6(3) . . ?
C25 C14 C23 121.0(3) . . ?
C25 C14 I2 118.2(2) . . ?
C23 C14 I2 120.8(2) . . ?
C17 C15 C26 120.8(3) . . ?
C12 C16 C8 107.2(2) . . ?
C15 C17 C22 118.9(3) . . ?
C15 C17 C20 120.9(3) . . ?
C22 C17 C20 120.3(3) . . ?
C10 C18 C23 120.6(3) . . ?
C10 C19 C25 120.8(3) . . ?
C24 C20 C8 123.6(3) 2_655 . ?
C24 C20 C17 118.3(2) 2_655 . ?
C8 C20 C17 118.1(2) . . ?
C27 C21 C11 107.2(3) . . ?
C13 C22 C17 120.6(3) . . ?
C14 C23 C18 119.1(3) . . ?
N4 C24 C20 126.5(2) . 2_655 ?
N4 C24 C27 109.0(2) . . ?
C20 C24 C27 124.5(3) 2_655 . ?
C14 C25 C19 119.5(3) . . ?
C9 C26 C15 119.4(3) . . ?
C21 C27 C24 107.7(3) . . ?
C30 O28 C30 101.8(5) . 2_655 ?
C30 O28 Mn1 129.1(3) . . ?
O28 C30 O29 125.4(5) . . ?
O28 C30 C31 117.0(4) . . ?
O29 C30 C31 117.5(4) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C30 116.2(3) . . ?
C36 C31 C30 123.8(3) . . ?
C33 C32 C31 120.0 . . ?
N34 C33 C32 120.0 . . ?
C35 N34 C33 120.0 . . ?
C35 N34 Mn1 123.11(15) . 1_565 ?
C33 N34 Mn1 116.89(15) . 1_565 ?
N34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.211 0.000 420 108 ' '
2 0.250 0.193 0.500 420 108 ' '
3 0.750 0.151 0.000 420 108 ' '
4 0.750 -0.189 0.500 420 108 ' '
_platon_squeeze_details          
;
 Severely disordered molecules of the dichloromethane crystallization
 solvent.
;

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 1005893'
