# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_VMeIm2PcMeIm
_database_code_depnum_ccdc_archive 'CCDC 1821123'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2017-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            no
_chemical_name_systematic        
'N-methylimidazole complex of vanadium(II) phthalocyanine, N-methylimidazole solvate'
_chemical_formula_moiety         '2(C20 H14 N6 V0.5), C4 H6 N2'
_chemical_formula_sum            'C44 H34 N14 V'
_chemical_formula_weight         809.79
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C44 H34 N14 V '
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'
V V 0.3005 0.5294 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1243(6)
_cell_length_b                   11.2003(2)
_cell_length_c                   18.9602(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.715(3)
_cell_angle_gamma                90
_cell_volume                     3823.17(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12840
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1450
_cell_measurement_theta_min      2.1380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -3 -5 0.0850
0 0 -1 0.0541
-1 0 0 0.0764
-4 4 5 0.0765
0 0 1 0.0620
-5 -4 4 0.0852
1 5 -2 0.1085
4 5 -5 0.1023
1 -5 1 0.0996
-1 0 1 0.1005
5 0 -4 0.0846
5 0 2 0.0345

_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.116
loop_
_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
2.9996 -3.0000 -5.0000 0.1891 -0.0717 0.1810
-0.0001 0.0000 -1.0000 0.0096 -0.0372 0.0100
-1.0000 0.0000 0.0000 -0.0316 -0.0185 0.0146
-3.9996 4.0000 5.0000 -0.2361 0.0335 -0.2246
0.0001 -0.0000 1.0000 -0.0096 0.0372 -0.0100
-4.9995 -4.0000 4.0000 -0.1349 0.1355 0.2656
0.9998 5.0000 -2.0000 -0.0261 -0.1545 -0.2855
3.9995 5.0000 -4.9999 0.0976 -0.2109 -0.2991
1.0001 -5.0000 1.0000 0.0990 0.1542 0.2663
-0.9999 0.0000 1.0000 -0.0412 0.0188 0.0046
4.9996 -0.0000 -4.0000 0.1965 -0.0567 -0.0328
5.0000 -0.0000 2.0000 0.1387 0.1667 -0.0931

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45443
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.545
_diffrn_reflns_theta_min         2.141
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   1.00   64.00    --  -12.05 -99.00 120.00   47
  2  ω    -87.00 -57.00   1.00   64.00    --  -12.05 -37.00 120.00   30
  3  ω    -24.00   9.00   1.00   64.00    --  -12.05 -37.00 120.00   33
  4  ω    -13.00  29.00   1.00   64.00    --  -12.05 -99.00 -90.00   42
  5  ω    -16.00  10.00   1.00   64.00    --  -12.05  37.00   0.00   26
  6  ω     13.00  56.00   1.00   64.00    --  -12.05  37.00   0.00   43
  7  ω    -38.00  33.00   1.00   64.00    --  -12.05  57.00  90.00   71
  8  ω    -30.00  62.00   1.00   64.00    --  -12.05  57.00 -90.00   92
  9  ω    -92.00 -60.00   1.00   64.00    --  -12.05-178.00 -90.00   32
 10  ω    -63.00 -37.00   1.00   64.00    --  -12.05 -19.00-120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0315996000
_diffrn_orient_matrix_UB_12      -0.0153983000
_diffrn_orient_matrix_UB_13      -0.0096332000
_diffrn_orient_matrix_UB_21      0.0184523000
_diffrn_orient_matrix_UB_22      -0.0197035000
_diffrn_orient_matrix_UB_23      0.0372317000
_diffrn_orient_matrix_UB_31      -0.0145984000
_diffrn_orient_matrix_UB_32      -0.0581901000
_diffrn_orient_matrix_UB_33      -0.0100429000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6895
_reflns_number_total             9733
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9733
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+2.7602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C604) = Uanis(C504)
Uanis(N602) = Uanis(N502)
Uanis(C601) = Uanis(C501)
Uanis(C603) = Uanis(C503)
Uanis(C602) = Uanis(C502)
Uanis(N601) = Uanis(N501)
3. Same fragment restrains
{N501, N502, C501, C502, C503, C504} sigma for 1-2: 0.001, 1-3: 0.001
as
{N601, N602, C601, C602, C603, C604}
4. Others
 Sof(N601)=Sof(N602)=Sof(C601)=Sof(H601)=Sof(C602)=Sof(H602)=Sof(C603)=
 Sof(H603)=Sof(C604)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(N501)=Sof(N502)=Sof(C501)=Sof(H501)=Sof(C502)=Sof(H502)=Sof(C503)=
 Sof(H503)=Sof(C504)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C209(H209), C210(H210), C211(H211), C212(H212), C213(H213), C214(H214),
 C215(H215), C216(H216), C401(H401), C402(H402), C403(H403), C109(H109),
 C110(H110), C111(H111), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C301(H301), C302(H302), C303(H303), C501(H501), C502(H502),
 C503(H503), C601(H601), C602(H602), C603(H603)
5.b Idealised Me refined as rotating group:
 C404(H40A,H40B,H40C), C304(H30A,H30B,H30C), C504(H50A,H50B,H50C), C604(H60A,
 H60B,H60C)
;
_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
V0AA V 0.500000 0.000000 0.500000 0.01643(10) Uani 1 2 d S T P . .
N201 N 0.50849(8) 0.01817(13) 0.39816(8) 0.0180(3) Uani 1 1 d . . . . .
N202 N 0.41802(8) 0.11984(13) 0.47283(8) 0.0184(3) Uani 1 1 d . . . . .
N203 N 0.41150(8) 0.16618(13) 0.34465(8) 0.0198(3) Uani 1 1 d . . . . .
N204 N 0.39506(8) 0.13000(13) 0.59172(8) 0.0193(3) Uani 1 1 d . . . . .
N401 N 0.42511(9) -0.14661(14) 0.45736(9) 0.0219(3) Uani 1 1 d . . . . .
N402 N 0.34512(9) -0.26894(14) 0.37880(9) 0.0273(4) Uani 1 1 d . . . . .
C201 C 0.54125(10) -0.01587(15) 0.29318(10) 0.0189(4) Uani 1 1 d . . . . .
C202 C 0.48614(10) 0.07408(15) 0.27487(10) 0.0187(4) Uani 1 1 d . . . . .
C203 C 0.46528(10) 0.09208(16) 0.34148(10) 0.0187(4) Uani 1 1 d . . . . .
C204 C 0.39077(10) 0.17929(15) 0.40507(10) 0.0189(4) Uani 1 1 d . . . . .
C205 C 0.33410(10) 0.26407(16) 0.40894(10) 0.0201(4) Uani 1 1 d . . . . .
C206 C 0.32942(10) 0.25389(16) 0.48143(10) 0.0205(4) Uani 1 1 d . . . . .
C207 C 0.38303(10) 0.16242(15) 0.52065(10) 0.0185(4) Uani 1 1 d . . . . .
C208 C 0.44479(10) 0.04835(16) 0.62874(10) 0.0183(4) Uani 1 1 d . . . . .
C209 C 0.57037(11) -0.05794(17) 0.23955(10) 0.0230(4) Uani 1 1 d . . . . .
H209 H 0.605830 -0.118306 0.251048 0.028 Uiso 1 1 calc R . . . .
C210 C 0.54501(12) -0.00734(18) 0.16868(11) 0.0281(4) Uani 1 1 d . . . . .
H210 H 0.563282 -0.034932 0.132009 0.034 Uiso 1 1 calc R . . . .
C211 C 0.49211(12) 0.08500(18) 0.15135(11) 0.0286(4) Uani 1 1 d . . . . .
H211 H 0.477181 0.119148 0.103868 0.034 Uiso 1 1 calc R . . . .
C212 C 0.46174(11) 0.12618(16) 0.20380(10) 0.0234(4) Uani 1 1 d . . . . .
H212 H 0.426278 0.186549 0.191967 0.028 Uiso 1 1 calc R . . . .
C213 C 0.28858(10) 0.34240(17) 0.35649(11) 0.0229(4) Uani 1 1 d . . . . .
H213 H 0.291230 0.348318 0.308528 0.028 Uiso 1 1 calc R . . . .
C214 C 0.23896(11) 0.41161(17) 0.37816(11) 0.0262(4) Uani 1 1 d . . . . .
H214 H 0.208339 0.465380 0.344245 0.031 Uiso 1 1 calc R . . . .
C215 C 0.23415(11) 0.40193(17) 0.45033(11) 0.0265(4) Uani 1 1 d . . . . .
H215 H 0.200247 0.449058 0.463181 0.032 Uiso 1 1 calc R . . . .
C216 C 0.27914(11) 0.32320(17) 0.50273(11) 0.0243(4) Uani 1 1 d . . . . .
H216 H 0.275910 0.316812 0.550442 0.029 Uiso 1 1 calc R . . . .
C401 C 0.38216(11) -0.16503(17) 0.38680(11) 0.0260(4) Uani 1 1 d . . . . .
H401 H 0.378204 -0.112407 0.347699 0.031 Uiso 1 1 calc R . . . .
C402 C 0.41520(12) -0.24606(19) 0.49567(12) 0.0318(5) Uani 1 1 d . . . . .
H402 H 0.438795 -0.259457 0.546614 0.038 Uiso 1 1 calc R . . . .
C403 C 0.36611(13) -0.32141(19) 0.44832(12) 0.0350(5) Uani 1 1 d . . . . .
H403 H 0.349802 -0.394297 0.460449 0.042 Uiso 1 1 calc R . . . .
C404 C 0.29420(13) -0.3172(2) 0.30851(12) 0.0377(5) Uani 1 1 d . . . . .
H40A H 0.287941 -0.260100 0.269077 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.246959 -0.333265 0.313903 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.314301 -0.389821 0.296427 0.056 Uiso 1 1 calc GR . . . .
V1AA V 1.000000 0.500000 0.500000 0.01680(10) Uani 1 2 d S T P . .
N101 N 0.89703(8) 0.43579(13) 0.45285(8) 0.0191(3) Uani 1 1 d . . . . .
N102 N 0.96692(8) 0.65760(13) 0.45051(8) 0.0191(3) Uani 1 1 d . . . . .
N103 N 0.83511(9) 0.61453(14) 0.38801(8) 0.0220(3) Uani 1 1 d . . . . .
N104 N 1.08386(9) 0.76692(13) 0.49761(8) 0.0215(3) Uani 1 1 d . . . . .
N301 N 1.03139(9) 0.43984(14) 0.40768(8) 0.0218(3) Uani 1 1 d . . . . .
N302 N 1.05937(10) 0.32347(16) 0.32714(9) 0.0300(4) Uani 1 1 d . . . . .
C101 C 0.79500(11) 0.31096(17) 0.42004(10) 0.0228(4) Uani 1 1 d . . . . .
C102 C 0.77145(10) 0.42282(17) 0.38703(10) 0.0233(4) Uani 1 1 d . . . . .
C103 C 0.83667(10) 0.50019(16) 0.40833(10) 0.0199(4) Uani 1 1 d . . . . .
C104 C 0.89464(10) 0.68608(16) 0.40801(10) 0.0206(4) Uani 1 1 d . . . . .
C105 C 0.89224(11) 0.81222(17) 0.38804(10) 0.0233(4) Uani 1 1 d . . . . .
C106 C 0.96524(11) 0.85644(16) 0.41824(10) 0.0229(4) Uani 1 1 d . . . . .
C107 C 1.01117(11) 0.75749(16) 0.45858(10) 0.0204(4) Uani 1 1 d . . . . .
C108 C 1.12553(10) 0.67877(16) 0.53786(10) 0.0208(4) Uani 1 1 d . . . . .
C109 C 0.74499(11) 0.21650(18) 0.40937(12) 0.0285(4) Uani 1 1 d . . . . .
H109 H 0.760377 0.142006 0.430601 0.034 Uiso 1 1 calc R . . . .
C110 C 0.67142(12) 0.2373(2) 0.36599(13) 0.0350(5) Uani 1 1 d . . . . .
H110 H 0.637118 0.175598 0.358254 0.042 Uiso 1 1 calc R . . . .
C111 C 0.64772(12) 0.3489(2) 0.33368(13) 0.0345(5) Uani 1 1 d . . . . .
H111 H 0.597975 0.360279 0.305378 0.041 Uiso 1 1 calc R . . . .
C112 C 0.69743(11) 0.44280(19) 0.34328(12) 0.0285(4) Uani 1 1 d . . . . .
H112 H 0.681914 0.516752 0.321247 0.034 Uiso 1 1 calc R . . . .
C113 C 0.83347(12) 0.88716(18) 0.34905(11) 0.0293(5) Uani 1 1 d . . . . .
H113 H 0.785041 0.858640 0.329898 0.035 Uiso 1 1 calc R . . . .
C114 C 0.84993(13) 1.00575(18) 0.33992(11) 0.0333(5) Uani 1 1 d . . . . .
H114 H 0.811779 1.057430 0.314238 0.040 Uiso 1 1 calc R . . . .
C115 C 0.92283(13) 1.04910(18) 0.36860(11) 0.0328(5) Uani 1 1 d . . . . .
H115 H 0.932172 1.128589 0.360720 0.039 Uiso 1 1 calc R . . . .
C116 C 0.98128(13) 0.97609(17) 0.40844(11) 0.0283(4) Uani 1 1 d . . . . .
H116 H 1.029484 1.005471 0.427989 0.034 Uiso 1 1 calc R . . . .
C301 C 1.04502(11) 0.32882(18) 0.39166(11) 0.0259(4) Uani 1 1 d . . . . .
H301 H 1.044679 0.262952 0.421407 0.031 Uiso 1 1 calc R . . . .
C302 C 1.03893(12) 0.50884(19) 0.35023(11) 0.0309(5) Uani 1 1 d . . . . .
H302 H 1.033595 0.591360 0.346425 0.037 Uiso 1 1 calc R . . . .
C303 C 1.05538(12) 0.4371(2) 0.30022(12) 0.0350(5) Uani 1 1 d . . . . .
H303 H 1.062535 0.460909 0.256155 0.042 Uiso 1 1 calc R . . . .
C304 C 1.07741(16) 0.2161(2) 0.29273(15) 0.0501(7) Uani 1 1 d . . . . .
H30A H 1.129201 0.216840 0.298290 0.075 Uiso 1 1 calc GR . . . .
H30B H 1.048188 0.214430 0.240443 0.075 Uiso 1 1 calc GR . . . .
H30C H 1.066687 0.146557 0.316883 0.075 Uiso 1 1 calc GR . . . .
N501 N 0.1224(13) 0.7775(13) 0.2979(9) 0.0429(8) Uani 0.158(14) 1 d D . . A 1
N502 N 0.1800(12) 0.9398(13) 0.3574(6) 0.0393(7) Uani 0.158(14) 1 d D . . A 1
C501 C 0.1405(12) 0.8414(15) 0.3602(7) 0.0442(9) Uani 0.158(14) 1 d D . . A 1
H501 H 0.127376 0.820521 0.401572 0.053 Uiso 0.158(14) 1 calc R . . A 1
C502 C 0.1473(12) 0.8451(15) 0.2506(7) 0.0350(8) Uani 0.158(14) 1 d D . . A 1
H502 H 0.140476 0.825745 0.201041 0.042 Uiso 0.158(14) 1 calc R . . A 1
C503 C 0.1833(15) 0.9444(17) 0.2863(7) 0.0365(6) Uani 0.158(14) 1 d D . . A 1
H503 H 0.205671 1.003201 0.266583 0.044 Uiso 0.158(14) 1 calc R . . A 1
C504 C 0.2091(15) 1.0290(16) 0.4172(8) 0.0521(13) Uani 0.158(14) 1 d D . . A 1
H50A H 0.178601 1.030232 0.448405 0.078 Uiso 0.158(14) 1 calc GR . . A 1
H50B H 0.208539 1.106422 0.395326 0.078 Uiso 0.158(14) 1 calc GR . . A 1
H50C H 0.259099 1.008532 0.446993 0.078 Uiso 0.158(14) 1 calc GR . . A 1
N601 N 0.1088(3) 0.7795(3) 0.2850(2) 0.0429(8) Uani 0.842(14) 1 d D . . A 2
N602 N 0.1850(2) 0.9184(4) 0.35344(16) 0.0393(7) Uani 0.842(14) 1 d D . . A 2
C601 C 0.1444(3) 0.8201(4) 0.3533(2) 0.0442(9) Uani 0.842(14) 1 d D . . A 2
H601 H 0.141707 0.784531 0.396649 0.053 Uiso 0.842(14) 1 calc R . . A 2
C602 C 0.1294(3) 0.8564(3) 0.2390(2) 0.0350(8) Uani 0.842(14) 1 d D . . A 2
H602 H 0.113884 0.850272 0.187124 0.042 Uiso 0.842(14) 1 calc R . . A 2
C603 C 0.1755(3) 0.9428(4) 0.27989(19) 0.0365(6) Uani 0.842(14) 1 d D . . A 2
H603 H 0.196355 1.005489 0.261644 0.044 Uiso 0.842(14) 1 calc R . . A 2
C604 C 0.2299(3) 0.9867(6) 0.41954(18) 0.0521(13) Uani 0.842(14) 1 d D . . A 2
H60A H 0.200626 1.003904 0.450641 0.078 Uiso 0.842(14) 1 calc GR . . A 2
H60B H 0.245800 1.060160 0.403626 0.078 Uiso 0.842(14) 1 calc GR . . A 2
H60C H 0.272630 0.940662 0.447459 0.078 Uiso 0.842(14) 1 calc GR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V0AA N201 2.0019(14) 3_656 ?
V0AA N201 2.0019(14) . ?
V0AA N202 1.9950(15) 3_656 ?
V0AA N202 1.9950(15) . ?
V0AA N401 2.1494(15) . ?
V0AA N401 2.1494(15) 3_656 ?
N201 C203 1.387(2) . ?
N201 C208 1.386(2) 3_656 ?
N202 C204 1.383(2) . ?
N202 C207 1.381(2) . ?
N203 C203 1.339(2) . ?
N203 C204 1.341(2) . ?
N204 C207 1.338(2) . ?
N204 C208 1.335(2) . ?
N401 C401 1.329(2) . ?
N401 C402 1.377(2) . ?
N402 C401 1.344(2) . ?
N402 C403 1.374(3) . ?
N402 C404 1.463(3) . ?
C201 C202 1.414(3) . ?
C201 C208 1.459(2) 3_656 ?
C201 C209 1.396(2) . ?
C202 C203 1.461(2) . ?
C202 C212 1.396(3) . ?
C204 C205 1.461(2) . ?
C205 C206 1.412(2) . ?
C205 C213 1.390(3) . ?
C206 C207 1.463(3) . ?
C206 C216 1.397(3) . ?
C209 H209 0.9300 . ?
C209 C210 1.386(3) . ?
C210 H210 0.9300 . ?
C210 C211 1.406(3) . ?
C211 H211 0.9300 . ?
C211 C212 1.389(3) . ?
C212 H212 0.9300 . ?
C213 H213 0.9300 . ?
C213 C214 1.390(3) . ?
C214 H214 0.9300 . ?
C214 C215 1.406(3) . ?
C215 H215 0.9300 . ?
C215 C216 1.389(3) . ?
C216 H216 0.9300 . ?
C401 H401 0.9300 . ?
C402 H402 0.9300 . ?
C402 C403 1.353(3) . ?
C403 H403 0.9300 . ?
C404 H40A 0.9600 . ?
C404 H40B 0.9600 . ?
C404 H40C 0.9600 . ?
V1AA N101 2.0016(15) . ?
V1AA N101 2.0016(15) 3_766 ?
V1AA N102 1.9990(15) . ?
V1AA N102 1.9991(15) 3_766 ?
V1AA N301 2.1418(15) 3_766 ?
V1AA N301 2.1417(15) . ?
N101 C103 1.381(2) . ?
N101 C108 1.384(2) 3_766 ?
N102 C104 1.382(2) . ?
N102 C107 1.380(2) . ?
N103 C103 1.335(2) . ?
N103 C104 1.338(2) . ?
N104 C107 1.341(2) . ?
N104 C108 1.335(2) . ?
N301 C301 1.326(2) . ?
N301 C302 1.382(2) . ?
N302 C301 1.342(2) . ?
N302 C303 1.364(3) . ?
N302 C304 1.464(3) . ?
C101 C102 1.405(3) . ?
C101 C108 1.463(3) 3_766 ?
C101 C109 1.394(3) . ?
C102 C103 1.459(3) . ?
C102 C112 1.396(3) . ?
C104 C105 1.459(3) . ?
C105 C106 1.408(3) . ?
C105 C113 1.398(3) . ?
C106 C107 1.460(3) . ?
C106 C116 1.401(3) . ?
C109 H109 0.9300 . ?
C109 C110 1.389(3) . ?
C110 H110 0.9300 . ?
C110 C111 1.398(3) . ?
C111 H111 0.9300 . ?
C111 C112 1.388(3) . ?
C112 H112 0.9300 . ?
C113 H113 0.9300 . ?
C113 C114 1.389(3) . ?
C114 H114 0.9300 . ?
C114 C115 1.401(3) . ?
C115 H115 0.9300 . ?
C115 C116 1.385(3) . ?
C116 H116 0.9300 . ?
C301 H301 0.9300 . ?
C302 H302 0.9300 . ?
C302 C303 1.358(3) . ?
C303 H303 0.9300 . ?
C304 H30A 0.9600 . ?
C304 H30B 0.9600 . ?
C304 H30C 0.9600 . ?
N501 C501 1.324(4) . ?
N501 C502 1.374(3) . ?
N502 C501 1.347(3) . ?
N502 C503 1.372(3) . ?
N502 C504 1.473(4) . ?
C501 H501 0.9300 . ?
C502 H502 0.9300 . ?
C502 C503 1.361(3) . ?
C503 H503 0.9300 . ?
C504 H50A 0.9600 . ?
C504 H50B 0.9600 . ?
C504 H50C 0.9600 . ?
N601 C601 1.324(3) . ?
N601 C602 1.374(3) . ?
N602 C601 1.346(3) . ?
N602 C603 1.372(3) . ?
N602 C604 1.472(3) . ?
C601 H601 0.9300 . ?
C602 H602 0.9300 . ?
C602 C603 1.361(3) . ?
C603 H603 0.9300 . ?
C604 H60A 0.9600 . ?
C604 H60B 0.9600 . ?
C604 H60C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N201 V0AA N201 180.0 3_656 . ?
N201 V0AA N401 91.41(6) . 3_656 ?
N201 V0AA N401 88.59(6) . . ?
N201 V0AA N401 88.59(6) 3_656 3_656 ?
N201 V0AA N401 91.41(6) 3_656 . ?
N202 V0AA N201 89.71(6) . . ?
N202 V0AA N201 90.29(6) 3_656 . ?
N202 V0AA N201 90.29(6) . 3_656 ?
N202 V0AA N201 89.71(6) 3_656 3_656 ?
N202 V0AA N202 180.0 3_656 . ?
N202 V0AA N401 87.08(6) . 3_656 ?
N202 V0AA N401 92.92(6) 3_656 3_656 ?
N202 V0AA N401 92.92(6) . . ?
N202 V0AA N401 87.08(6) 3_656 . ?
N401 V0AA N401 180.0 3_656 . ?
C203 N201 V0AA 125.94(12) . . ?
C208 N201 V0AA 124.92(12) 3_656 . ?
C208 N201 C203 108.98(14) 3_656 . ?
C204 N202 V0AA 125.50(12) . . ?
C207 N202 V0AA 125.14(12) . . ?
C207 N202 C204 109.23(14) . . ?
C203 N203 C204 124.01(16) . . ?
C208 N204 C207 124.41(15) . . ?
C401 N401 V0AA 127.19(13) . . ?
C401 N401 C402 104.90(16) . . ?
C402 N401 V0AA 127.75(13) . . ?
C401 N402 C403 106.85(16) . . ?
C401 N402 C404 125.87(17) . . ?
C403 N402 C404 127.25(17) . . ?
C202 C201 C208 107.02(15) . 3_656 ?
C209 C201 C202 120.62(17) . . ?
C209 C201 C208 132.35(17) . 3_656 ?
C201 C202 C203 106.53(15) . . ?
C212 C202 C201 120.88(16) . . ?
C212 C202 C203 132.59(17) . . ?
N201 C203 C202 108.80(15) . . ?
N203 C203 N201 126.96(16) . . ?
N203 C203 C202 124.22(16) . . ?
N202 C204 C205 108.63(15) . . ?
N203 C204 N202 127.84(16) . . ?
N203 C204 C205 123.52(16) . . ?
C206 C205 C204 106.75(16) . . ?
C213 C205 C204 132.09(17) . . ?
C213 C205 C206 121.15(17) . . ?
C205 C206 C207 106.72(15) . . ?
C216 C206 C205 120.83(17) . . ?
C216 C206 C207 132.45(17) . . ?
N202 C207 C206 108.66(15) . . ?
N204 C207 N202 127.63(16) . . ?
N204 C207 C206 123.70(16) . . ?
N201 C208 C201 108.63(15) 3_656 3_656 ?
N204 C208 N201 127.43(16) . 3_656 ?
N204 C208 C201 123.94(16) . 3_656 ?
C201 C209 H209 120.9 . . ?
C210 C209 C201 118.23(18) . . ?
C210 C209 H209 120.9 . . ?
C209 C210 H210 119.5 . . ?
C209 C210 C211 121.06(18) . . ?
C211 C210 H210 119.5 . . ?
C210 C211 H211 119.4 . . ?
C212 C211 C210 121.25(18) . . ?
C212 C211 H211 119.4 . . ?
C202 C212 H212 121.0 . . ?
C211 C212 C202 117.90(18) . . ?
C211 C212 H212 121.0 . . ?
C205 C213 H213 121.1 . . ?
C205 C213 C214 117.75(17) . . ?
C214 C213 H213 121.1 . . ?
C213 C214 H214 119.3 . . ?
C213 C214 C215 121.31(18) . . ?
C215 C214 H214 119.3 . . ?
C214 C215 H215 119.4 . . ?
C216 C215 C214 121.14(18) . . ?
C216 C215 H215 119.4 . . ?
C206 C216 H216 121.1 . . ?
C215 C216 C206 117.82(17) . . ?
C215 C216 H216 121.1 . . ?
N401 C401 N402 111.80(17) . . ?
N401 C401 H401 124.1 . . ?
N402 C401 H401 124.1 . . ?
N401 C402 H402 125.0 . . ?
C403 C402 N401 110.03(18) . . ?
C403 C402 H402 125.0 . . ?
N402 C403 H403 126.8 . . ?
C402 C403 N402 106.41(18) . . ?
C402 C403 H403 126.8 . . ?
N402 C404 H40A 109.5 . . ?
N402 C404 H40B 109.5 . . ?
N402 C404 H40C 109.5 . . ?
H40A C404 H40B 109.5 . . ?
H40A C404 H40C 109.5 . . ?
H40B C404 H40C 109.5 . . ?
N101 V1AA N101 180.00(8) 3_766 . ?
N101 V1AA N301 88.47(6) . 3_766 ?
N101 V1AA N301 91.53(6) 3_766 3_766 ?
N101 V1AA N301 91.53(6) . . ?
N101 V1AA N301 88.47(6) 3_766 . ?
N102 V1AA N101 89.99(6) . . ?
N102 V1AA N101 89.99(6) 3_766 3_766 ?
N102 V1AA N101 90.01(6) . 3_766 ?
N102 V1AA N101 90.01(6) 3_766 . ?
N102 V1AA N102 180.0 . 3_766 ?
N102 V1AA N301 88.52(6) . 3_766 ?
N102 V1AA N301 88.52(6) 3_766 . ?
N102 V1AA N301 91.48(6) 3_766 3_766 ?
N102 V1AA N301 91.48(6) . . ?
N301 V1AA N301 180.0 . 3_766 ?
C103 N101 V1AA 125.36(12) . . ?
C103 N101 C108 109.26(15) . 3_766 ?
C108 N101 V1AA 125.33(12) 3_766 . ?
C104 N102 V1AA 124.98(12) . . ?
C107 N102 V1AA 125.37(12) . . ?
C107 N102 C104 109.44(15) . . ?
C103 N103 C104 123.96(16) . . ?
C108 N104 C107 124.42(16) . . ?
C301 N301 V1AA 127.80(13) . . ?
C301 N301 C302 105.24(16) . . ?
C302 N301 V1AA 126.92(13) . . ?
C301 N302 C303 107.25(17) . . ?
C301 N302 C304 126.46(19) . . ?
C303 N302 C304 126.29(19) . . ?
C102 C101 C108 106.91(16) . 3_766 ?
C109 C101 C102 120.71(18) . . ?
C109 C101 C108 132.38(18) . 3_766 ?
C101 C102 C103 106.89(16) . . ?
C112 C102 C101 121.06(18) . . ?
C112 C102 C103 132.05(19) . . ?
N101 C103 C102 108.61(16) . . ?
N103 C103 N101 127.60(17) . . ?
N103 C103 C102 123.78(17) . . ?
N102 C104 C105 108.20(16) . . ?
N103 C104 N102 127.95(16) . . ?
N103 C104 C105 123.84(17) . . ?
C106 C105 C104 107.16(16) . . ?
C113 C105 C104 131.90(19) . . ?
C113 C105 C106 120.92(18) . . ?
C105 C106 C107 106.54(16) . . ?
C116 C106 C105 120.92(18) . . ?
C116 C106 C107 132.51(19) . . ?
N102 C107 C106 108.63(16) . . ?
N104 C107 N102 127.45(16) . . ?
N104 C107 C106 123.91(17) . . ?
N101 C108 C101 108.33(16) 3_766 3_766 ?
N104 C108 N101 127.37(17) . 3_766 ?
N104 C108 C101 124.30(17) . 3_766 ?
C101 C109 H109 121.1 . . ?
C110 C109 C101 117.82(19) . . ?
C110 C109 H109 121.1 . . ?
C109 C110 H110 119.2 . . ?
C109 C110 C111 121.6(2) . . ?
C111 C110 H110 119.2 . . ?
C110 C111 H111 119.6 . . ?
C112 C111 C110 120.9(2) . . ?
C112 C111 H111 119.6 . . ?
C102 C112 H112 121.0 . . ?
C111 C112 C102 117.9(2) . . ?
C111 C112 H112 121.0 . . ?
C105 C113 H113 121.2 . . ?
C114 C113 C105 117.7(2) . . ?
C114 C113 H113 121.2 . . ?
C113 C114 H114 119.3 . . ?
C113 C114 C115 121.4(2) . . ?
C115 C114 H114 119.3 . . ?
C114 C115 H115 119.3 . . ?
C116 C115 C114 121.41(19) . . ?
C116 C115 H115 119.3 . . ?
C106 C116 H116 121.2 . . ?
C115 C116 C106 117.7(2) . . ?
C115 C116 H116 121.2 . . ?
N301 C301 N302 111.52(17) . . ?
N301 C301 H301 124.2 . . ?
N302 C301 H301 124.2 . . ?
N301 C302 H302 125.4 . . ?
C303 C302 N301 109.26(19) . . ?
C303 C302 H302 125.4 . . ?
N302 C303 H303 126.6 . . ?
C302 C303 N302 106.72(18) . . ?
C302 C303 H303 126.6 . . ?
N302 C304 H30A 109.5 . . ?
N302 C304 H30B 109.5 . . ?
N302 C304 H30C 109.5 . . ?
H30A C304 H30B 109.5 . . ?
H30A C304 H30C 109.5 . . ?
H30B C304 H30C 109.5 . . ?
C501 N501 C502 104.0(2) . . ?
C501 N502 C503 106.4(2) . . ?
C501 N502 C504 126.6(3) . . ?
C503 N502 C504 126.9(2) . . ?
N501 C501 N502 112.8(3) . . ?
N501 C501 H501 123.6 . . ?
N502 C501 H501 123.6 . . ?
N501 C502 H502 124.6 . . ?
C503 C502 N501 110.7(2) . . ?
C503 C502 H502 124.6 . . ?
N502 C503 H503 127.0 . . ?
C502 C503 N502 105.9(2) . . ?
C502 C503 H503 127.0 . . ?
N502 C504 H50A 109.5 . . ?
N502 C504 H50B 109.5 . . ?
N502 C504 H50C 109.5 . . ?
H50A C504 H50B 109.5 . . ?
H50A C504 H50C 109.5 . . ?
H50B C504 H50C 109.5 . . ?
C601 N601 C602 104.0(2) . . ?
C601 N602 C603 106.4(2) . . ?
C601 N602 C604 126.6(2) . . ?
C603 N602 C604 126.9(2) . . ?
N601 C601 N602 112.9(2) . . ?
N601 C601 H601 123.6 . . ?
N602 C601 H601 123.6 . . ?
N601 C602 H602 124.6 . . ?
C603 C602 N601 110.7(2) . . ?
C603 C602 H602 124.6 . . ?
N602 C603 H603 127.0 . . ?
C602 C603 N602 106.0(2) . . ?
C602 C603 H603 127.0 . . ?
N602 C604 H60A 109.5 . . ?
N602 C604 H60B 109.5 . . ?
N602 C604 H60C 109.5 . . ?
H60A C604 H60B 109.5 . . ?
H60A C604 H60C 109.5 . . ?
H60B C604 H60C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.885
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane/N-methylimidzole'
_chemical_compound_source        no
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_VMeIm2PcC6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 1821124'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2016-04-28
_audit_creation_method           'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'

_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'N-methylimidazole complex of vanadium(II) phthalocyanine o-dichlorobenzene  solvate'
_chemical_name_common            no
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H16 N8 V, 2(C4 H6 N2), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C52 H36 Cl4 N12 V'
_chemical_formula_weight         1021.67

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'
Cl Cl 0.1484 0.1585 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   13.7115(2)
_cell_length_b                   17.6061(2)
_cell_length_c                   9.5608(1)
_cell_angle_alpha                90
_cell_angle_beta                 100.538(1)
_cell_angle_gamma                90
_cell_volume                     2269.11(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    16293
_cell_measurement_theta_min      2.4450
_cell_measurement_theta_max      32.4990
_cell_oxdiff_length_a            13.7108(4)
_cell_oxdiff_length_b            17.6110(5)
_cell_oxdiff_length_c            9.5569(2)
_cell_oxdiff_angle_alpha         89.992(2)
_cell_oxdiff_angle_beta          100.482(2)
_cell_oxdiff_angle_gamma         89.975(2)
_cell_oxdiff_volume              2269.12(11)
_cell_oxdiff_measurement_reflns_used 16291



_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             1046
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.169
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.919
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0959
-2 -5 0 0.0804
0 -4 5 0.1290
0 -1 0 0.0676
0 1 0 0.1009
1 0 0 0.1154
-1 0 0 0.1154
0 -1 -1 0.0959
0 1 -1 0.0555
loop_
_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
0.0002 0.9993 1.0006 -0.0189 0.0243 0.0798
-2.0168 -4.9934 -0.0037 -0.1387 0.0583 -0.1705
-0.0293 -4.0094 5.0018 -0.3688 0.0561 0.1711
-0.0033 -1.0006 -0.0001 -0.0305 -0.0073 -0.0253
0.0033 1.0006 0.0001 0.0305 0.0073 0.0253
1.0001 -0.0049 0.0016 -0.0069 -0.0474 0.0219
-1.0001 0.0049 -0.0016 0.0069 0.0474 -0.0219
-0.0002 -0.9993 -1.0006 0.0189 -0.0243 -0.0798
0.0065 1.0020 -1.0003 0.0799 -0.0098 -0.0292
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.944
_oxdiff_exptl_absorpt_empirical_full_max 1.057
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            34580
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         33.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7927
_reflns_number_gt                6844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+1.0367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7927
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_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_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
C101 C 0.71181(7) 0.55219(6) 0.01511(11) 0.01371(17) Uani 1 1 d . . . . .
C102 C 0.77643(8) 0.61696(6) 0.06093(11) 0.01485(18) Uani 1 1 d . . . . .
C103 C 0.71943(8) 0.66936(6) 0.12313(11) 0.01548(18) Uani 1 1 d . . . . .
C104 C 0.62000(8) 0.63755(6) 0.10947(11) 0.01394(18) Uani 1 1 d . . . . .
C105 C 0.45269(8) 0.64565(6) 0.13707(11) 0.01360(17) Uani 1 1 d . . . . .
C106 C 0.37336(8) 0.68329(6) 0.19310(11) 0.01440(18) Uani 1 1 d . . . . .
C107 C 0.28974(8) 0.63540(6) 0.16396(11) 0.01453(18) Uani 1 1 d . . . . .
C108 C 0.31967(7) 0.56889(6) 0.09046(11) 0.01356(17) Uani 1 1 d . . . . .
C109 C 0.87530(8) 0.63272(6) 0.05325(12) 0.0183(2) Uani 1 1 d . . . . .
H109 H 0.9139 0.5979 0.0105 0.022 Uiso 1 1 calc R U . . .
C110 C 0.91523(9) 0.70107(7) 0.11019(14) 0.0222(2) Uani 1 1 d . . . . .
H110 H 0.9816 0.7138 0.1035 0.027 Uiso 1 1 calc R U . . .
C111 C 0.85934(9) 0.75172(7) 0.17745(14) 0.0232(2) Uani 1 1 d . . . . .
H111 H 0.8894 0.7970 0.2187 0.028 Uiso 1 1 calc R U . . .
C112 C 0.76087(9) 0.73658(6) 0.18455(13) 0.0198(2) Uani 1 1 d . . . . .
H112 H 0.7230 0.7709 0.2297 0.024 Uiso 1 1 calc R U . . .
C113 C 0.37080(8) 0.75137(6) 0.26726(12) 0.0178(2) Uani 1 1 d . . . . .
H113 H 0.4275 0.7833 0.2879 0.021 Uiso 1 1 calc R U . . .
C114 C 0.28240(9) 0.77087(7) 0.30986(13) 0.0214(2) Uani 1 1 d . . . . .
H114 H 0.2786 0.8169 0.3605 0.026 Uiso 1 1 calc R U . . .
C115 C 0.19881(9) 0.72387(7) 0.27951(13) 0.0215(2) Uani 1 1 d . . . . .
H115 H 0.1392 0.7388 0.3092 0.026 Uiso 1 1 calc R U . . .
C116 C 0.20135(8) 0.65559(6) 0.20665(12) 0.0187(2) Uani 1 1 d . . . . .
H116 H 0.1446 0.6238 0.1867 0.022 Uiso 1 1 calc R U . . .
N101 N 0.61916(6) 0.56703(5) 0.04620(9) 0.01353(16) Uani 1 1 d . . . . .
N102 N 0.41749(6) 0.57774(5) 0.07628(9) 0.01341(15) Uani 1 1 d . . . . .
N103 N 0.54456(7) 0.67356(5) 0.15105(10) 0.01484(16) Uani 1 1 d . . . . .
N104 N 0.26032(7) 0.50967(5) 0.04874(9) 0.01423(16) Uani 1 1 d . . . . .
V1 V 0.5000 0.5000 0.0000 0.01194(6) Uani 1 2 d S . P . .
C201 C 0.46306(9) 0.42293(7) 0.27684(12) 0.0198(2) Uani 1 1 d . . . . .
H201 H 0.3942 0.4211 0.2377 0.024 Uiso 1 1 calc R U . . .
C202 C 0.62061(9) 0.44197(7) 0.30266(13) 0.0204(2) Uani 1 1 d . . . . .
H202 H 0.6838 0.4565 0.2842 0.024 Uiso 1 1 calc R U . . .
C203 C 0.60374(9) 0.40956(7) 0.42586(13) 0.0229(2) Uani 1 1 d . . . . .
H203 H 0.6519 0.3975 0.5076 0.027 Uiso 1 1 calc R U . . .
C204 C 0.44802(11) 0.36443(9) 0.50952(14) 0.0313(3) Uani 1 1 d . . . . .
H20A H 0.4942 0.3510 0.5968 0.047 Uiso 0.5 1 calc R U P . .
H20B H 0.3994 0.4012 0.5319 0.047 Uiso 0.5 1 calc R U P . .
H20C H 0.4135 0.3187 0.4682 0.047 Uiso 0.5 1 calc R U P . .
H20D H 0.3772 0.3629 0.4678 0.047 Uiso 0.5 1 calc R U P . .
H20E H 0.4720 0.3127 0.5327 0.047 Uiso 0.5 1 calc R U P . .
H20F H 0.4579 0.3952 0.5964 0.047 Uiso 0.5 1 calc R U P . .
N201 N 0.53169(7) 0.45041(5) 0.20901(10) 0.01615(17) Uani 1 1 d . . . . .
N202 N 0.50301(7) 0.39795(6) 0.40769(10) 0.02032(19) Uani 1 1 d . . . . .
C301 C 1.02195(9) 0.43646(6) 0.30750(12) 0.0195(2) Uani 1 1 d . . . . .
C302 C 1.01289(9) 0.40576(7) 0.43874(13) 0.0218(2) Uani 1 1 d . . . . .
C303 C 1.09496(11) 0.40247(8) 0.54804(14) 0.0279(3) Uani 1 1 d . . . . .
H303 H 1.0888 0.3816 0.6376 0.034 Uiso 1 1 calc R U . . .
C304 C 1.18552(11) 0.42964(8) 0.52630(15) 0.0317(3) Uani 1 1 d . . . . .
H304 H 1.2417 0.4272 0.6009 0.038 Uiso 1 1 calc R U . . .
C305 C 1.19464(10) 0.46050(8) 0.39582(16) 0.0293(3) Uani 1 1 d . . . . .
H305 H 1.2570 0.4792 0.3815 0.035 Uiso 1 1 calc R U . . .
C306 C 1.11325(10) 0.46417(7) 0.28641(13) 0.0232(2) Uani 1 1 d . . . . .
H306 H 1.1197 0.4855 0.1973 0.028 Uiso 1 1 calc R U . . .
Cl31 Cl 0.92163(2) 0.44012(2) 0.16855(3) 0.02957(7) Uani 1 1 d . . . . .
Cl32 Cl 0.90121(3) 0.36903(2) 0.46649(4) 0.03618(9) Uani 1 1 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
C101 N104 1.3380(13) 3_665 ?
C101 N101 1.3815(13) . ?
C101 C102 1.4613(14) . ?
C102 C109 1.3988(14) . ?
C102 C103 1.4092(15) . ?
C103 C112 1.3951(15) . ?
C103 C104 1.4575(14) . ?
C104 N103 1.3344(13) . ?
C104 N101 1.3802(13) . ?
C105 N103 1.3359(13) . ?
C105 N102 1.3774(13) . ?
C105 C106 1.4569(14) . ?
C106 C113 1.3962(15) . ?
C106 C107 1.4094(14) . ?
C107 C116 1.3939(15) . ?
C107 C108 1.4624(14) . ?
C108 N104 1.3378(13) . ?
C108 N102 1.3815(13) . ?
C109 C110 1.3911(16) . ?
C109 H109 0.9500 . ?
C110 C111 1.4058(18) . ?
C110 H110 0.9500 . ?
C111 C112 1.3901(16) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C114 1.3906(16) . ?
C113 H113 0.9500 . ?
C114 C115 1.4005(17) . ?
C114 H114 0.9500 . ?
C115 C116 1.3929(16) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N101 V1 1.9983(9) . ?
N102 V1 1.9967(9) . ?
N104 C101 1.3380(13) 3_665 ?
V1 N102 1.9967(9) 3_665 ?
V1 N101 1.9984(9) 3_665 ?
V1 N201 2.1510(9) 3_665 ?
V1 N201 2.1510(9) . ?
C201 N201 1.3279(14) . ?
C201 N202 1.3445(14) . ?
C201 H201 0.9500 . ?
C202 C203 1.3661(17) . ?
C202 N201 1.3824(14) . ?
C202 H202 0.9500 . ?
C203 N202 1.3755(16) . ?
C203 H203 0.9500 . ?
C204 N202 1.4606(16) . ?
C204 H20A 0.9800 . ?
C204 H20B 0.9800 . ?
C204 H20C 0.9800 . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C301 C306 1.3921(17) . ?
C301 C302 1.3924(16) . ?
C301 Cl31 1.7299(12) . ?
C302 C303 1.3898(19) . ?
C302 Cl32 1.7268(13) . ?
C303 C304 1.381(2) . ?
C303 H303 0.9500 . ?
C304 C305 1.387(2) . ?
C304 H304 0.9500 . ?
C305 C306 1.3845(19) . ?
C305 H305 0.9500 . ?
C306 H306 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
N104 C101 N101 127.07(9) 3_665 . ?
N104 C101 C102 124.32(9) 3_665 . ?
N101 C101 C102 108.60(9) . . ?
C109 C102 C103 120.65(10) . . ?
C109 C102 C101 132.80(10) . . ?
C103 C102 C101 106.54(9) . . ?
C112 C103 C102 121.23(10) . . ?
C112 C103 C104 131.76(10) . . ?
C102 C103 C104 107.00(9) . . ?
N103 C104 N101 127.82(9) . . ?
N103 C104 C103 123.65(9) . . ?
N101 C104 C103 108.52(9) . . ?
N103 C105 N102 127.79(9) . . ?
N103 C105 C106 123.34(9) . . ?
N102 C105 C106 108.81(9) . . ?
C113 C106 C107 121.26(10) . . ?
C113 C106 C105 131.84(10) . . ?
C107 C106 C105 106.87(9) . . ?
C116 C107 C106 120.60(10) . . ?
C116 C107 C108 132.87(10) . . ?
C106 C107 C108 106.52(9) . . ?
N104 C108 N102 127.39(9) . . ?
N104 C108 C107 123.95(9) . . ?
N102 C108 C107 108.64(9) . . ?
C110 C109 C102 117.84(11) . . ?
C110 C109 H109 121.1 . . ?
C102 C109 H109 121.1 . . ?
C109 C110 C111 121.29(10) . . ?
C109 C110 H110 119.4 . . ?
C111 C110 H110 119.4 . . ?
C112 C111 C110 121.08(11) . . ?
C112 C111 H111 119.5 . . ?
C110 C111 H111 119.5 . . ?
C111 C112 C103 117.82(11) . . ?
C111 C112 H112 121.1 . . ?
C103 C112 H112 121.1 . . ?
C114 C113 C106 117.71(10) . . ?
C114 C113 H113 121.1 . . ?
C106 C113 H113 121.1 . . ?
C113 C114 C115 121.17(11) . . ?
C113 C114 H114 119.4 . . ?
C115 C114 H114 119.4 . . ?
C116 C115 C114 121.28(10) . . ?
C116 C115 H115 119.4 . . ?
C114 C115 H115 119.4 . . ?
C115 C116 C107 117.98(10) . . ?
C115 C116 H116 121.0 . . ?
C107 C116 H116 121.0 . . ?
C104 N101 C101 109.28(8) . . ?
C104 N101 V1 124.68(7) . . ?
C101 N101 V1 125.99(7) . . ?
C105 N102 C108 109.15(8) . . ?
C105 N102 V1 124.81(7) . . ?
C108 N102 V1 125.71(7) . . ?
C104 N103 C105 124.30(9) . . ?
C108 N104 C101 124.16(9) . 3_665 ?
N102 V1 N102 180.00(4) 3_665 . ?
N102 V1 N101 89.46(4) 3_665 . ?
N102 V1 N101 90.54(4) . . ?
N102 V1 N101 90.54(4) 3_665 3_665 ?
N102 V1 N101 89.46(4) . 3_665 ?
N101 V1 N101 180.0 . 3_665 ?
N102 V1 N201 88.32(4) 3_665 3_665 ?
N102 V1 N201 91.68(4) . 3_665 ?
N101 V1 N201 89.07(4) . 3_665 ?
N101 V1 N201 90.93(4) 3_665 3_665 ?
N102 V1 N201 91.68(4) 3_665 . ?
N102 V1 N201 88.32(4) . . ?
N101 V1 N201 90.93(4) . . ?
N101 V1 N201 89.07(4) 3_665 . ?
N201 V1 N201 180.00(5) 3_665 . ?
N201 C201 N202 111.66(10) . . ?
N201 C201 H201 124.2 . . ?
N202 C201 H201 124.2 . . ?
C203 C202 N201 109.58(10) . . ?
C203 C202 H202 125.2 . . ?
N201 C202 H202 125.2 . . ?
C202 C203 N202 106.11(10) . . ?
C202 C203 H203 126.9 . . ?
N202 C203 H203 126.9 . . ?
N202 C204 H20A 109.5 . . ?
N202 C204 H20B 109.5 . . ?
H20A C204 H20B 109.5 . . ?
N202 C204 H20C 109.5 . . ?
H20A C204 H20C 109.5 . . ?
H20B C204 H20C 109.5 . . ?
N202 C204 H20D 109.5 . . ?
H20A C204 H20D 141.1 . . ?
H20B C204 H20D 56.3 . . ?
H20C C204 H20D 56.3 . . ?
N202 C204 H20E 109.5 . . ?
H20A C204 H20E 56.3 . . ?
H20B C204 H20E 141.1 . . ?
H20C C204 H20E 56.3 . . ?
H20D C204 H20E 109.5 . . ?
N202 C204 H20F 109.5 . . ?
H20A C204 H20F 56.3 . . ?
H20B C204 H20F 56.3 . . ?
H20C C204 H20F 141.1 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C201 N201 C202 105.33(9) . . ?
C201 N201 V1 124.11(7) . . ?
C202 N201 V1 130.52(8) . . ?
C201 N202 C203 107.32(10) . . ?
C201 N202 C204 125.47(11) . . ?
C203 N202 C204 127.21(10) . . ?
C306 C301 C302 119.82(11) . . ?
C306 C301 Cl31 119.04(9) . . ?
C302 C301 Cl31 121.13(10) . . ?
C303 C302 C301 120.02(12) . . ?
C303 C302 Cl32 119.18(10) . . ?
C301 C302 Cl32 120.77(10) . . ?
C304 C303 C302 119.92(12) . . ?
C304 C303 H303 120.0 . . ?
C302 C303 H303 120.0 . . ?
C303 C304 C305 120.15(13) . . ?
C303 C304 H304 119.9 . . ?
C305 C304 H304 119.9 . . ?
C306 C305 C304 120.33(13) . . ?
C306 C305 H305 119.8 . . ?
C304 C305 H305 119.8 . . ?
C305 C306 C301 119.75(12) . . ?
C305 C306 H306 120.1 . . ?
C301 C306 H306 120.1 . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.057


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/hexane'
_chemical_compound_source        no
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_CrMeIm2PcC6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 1821125'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2017-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            no
_chemical_name_systematic        
'N-methylimidazole complex of vanadium(II) phthalocyanine o-dichlorobenzene solvate'
_chemical_formula_moiety         'C40 H28 Cr N12, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C52 H36 Cl4 Cr N12'
_chemical_formula_weight         1022.73
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         C26Cl2Cr0.5N6
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_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                   24.7918(9)
_cell_length_b                   10.5704(3)
_cell_length_c                   18.1334(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.240(4)
_cell_angle_gamma                90
_cell_volume                     4513.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0040
_cell_measurement_theta_min      2.0990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -1 0.0656
-2 0 1 0.0239
-1 1 1 0.0793
1 -1 -1 0.1071
0 1 -1 0.0835
0 -1 1 0.0835
1 0 0 0.0402
-1 0 0 0.0334

_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.074
loop_
_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
1.9915 0.0004 -0.9966 -0.0434 -0.0398 -0.0167
-1.9915 -0.0004 0.9966 0.0434 0.0398 0.0167
-0.9964 0.9956 0.9973 0.0353 -0.0095 0.0703
0.9964 -0.9956 -0.9973 -0.0353 0.0095 -0.0703
-0.0018 0.9956 -0.9953 0.0342 -0.0680 0.0187
0.0018 -0.9956 0.9953 -0.0342 0.0680 -0.0187
0.9961 0.0003 -0.0002 -0.0285 -0.0070 0.0061
-0.9961 -0.0003 0.0002 0.0285 0.0070 -0.0061

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12816
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.493
_diffrn_reflns_theta_min         1.730
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  32.00   1.00   60.00    --   11.81  19.00 150.00   65
  2  ω    -26.00  93.00   1.00   60.00    --   11.81  19.00  30.00  119
  3  ω    -92.00 -67.00   1.00   60.00    --  -12.05-178.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0286494000
_diffrn_orient_matrix_UB_12      0.0205827000
_diffrn_orient_matrix_UB_13      -0.0137338000
_diffrn_orient_matrix_UB_21      -0.0070202000
_diffrn_orient_matrix_UB_22      -0.0424527000
_diffrn_orient_matrix_UB_23      0.0258804000
_diffrn_orient_matrix_UB_31      0.0061113000
_diffrn_orient_matrix_UB_32      0.0477065000
_diffrn_orient_matrix_UB_33      0.0289576000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4185
_reflns_number_total             5301
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.065
_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)+(0.0499P)²+6.3915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1T) = Uanis(C1S)
Uanis(C6T) = Uanis(C6S)
Uanis(C5T) = Uanis(C5S)
Uanis(C4T) = Uanis(C4S)
Uanis(C3T) = Uanis(C3S)
Uanis(C2T) = Uanis(C2S)
Uanis(Cl1T) = Uanis(Cl1S)
Uanis(Cl2T) = Uanis(Cl2S)
3. Same fragment restrains
{Cl1S, Cl2S, C1S, C2S, C3S, C4S, C5S, C6S} sigma for 1-2: 0.001, 1-3: 0.001
as
{Cl1T, Cl2T, C1T, C2T, C3T, C4T, C5T, C6T}
4. Others
 Sof(Cl1T)=Sof(Cl2T)=Sof(C1T)=Sof(C2T)=Sof(C3T)=Sof(H3T)=Sof(C4T)=Sof(H4T)=
 Sof(C5T)=Sof(H5T)=Sof(C6T)=Sof(H6T)=1-FVAR(1)
 Sof(Cl1S)=Sof(Cl2S)=Sof(C1S)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=
 Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C201(H201), C202(H202), C203(H203), C3S(H3S), C4S(H4S),
  C5S(H5S), C6S(H6S), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T)
5.b Idealised Me refined as rotating group:
 C204(H20A,H20B,H20C)
;
_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
Cr0A Cr 0.250000 0.750000 0.500000 0.01602(12) Uani 1 2 d S T P . .
N101 N 0.25520(7) 0.73590(15) 0.39423(10) 0.0182(3) Uani 1 1 d . . . . .
N102 N 0.18333(7) 0.63524(16) 0.46994(9) 0.0180(3) Uani 1 1 d . . . . .
N103 N 0.17568(7) 0.59692(16) 0.33413(10) 0.0200(4) Uani 1 1 d . . . . .
N104 N 0.16376(7) 0.62776(16) 0.59372(10) 0.0194(4) Uani 1 1 d . . . . .
N201 N 0.19601(7) 0.90544(16) 0.46661(10) 0.0198(4) Uani 1 1 d . . . . .
N202 N 0.12919(8) 1.03022(18) 0.39371(11) 0.0275(4) Uani 1 1 d . . . . .
C101 C 0.28430(9) 0.76359(19) 0.28584(12) 0.0207(4) Uani 1 1 d . . . . .
C102 C 0.23878(9) 0.67952(19) 0.26531(12) 0.0201(4) Uani 1 1 d . . . . .
C103 C 0.22005(9) 0.66494(19) 0.33387(11) 0.0186(4) Uani 1 1 d . . . . .
C104 C 0.15867(8) 0.58357(19) 0.39757(11) 0.0184(4) Uani 1 1 d . . . . .
C105 C 0.11101(8) 0.50762(19) 0.39962(12) 0.0198(4) Uani 1 1 d . . . . .
C106 C 0.10889(9) 0.5141(2) 0.47650(12) 0.0207(4) Uani 1 1 d . . . . .
C107 C 0.15398(8) 0.59591(19) 0.51882(12) 0.0191(4) Uani 1 1 d . . . . .
C108 C 0.20498(8) 0.70314(19) 0.63248(12) 0.0191(4) Uani 1 1 d . . . . .
C109 C 0.30939(9) 0.8052(2) 0.23141(12) 0.0242(5) Uani 1 1 d . . . . .
H109 H 0.339303 0.862662 0.244684 0.029 Uiso 1 1 calc R . . . .
C110 C 0.28795(11) 0.7575(2) 0.15638(13) 0.0288(5) Uani 1 1 d . . . . .
H110 H 0.303471 0.784591 0.118589 0.035 Uiso 1 1 calc R . . . .
C111 C 0.24370(10) 0.6699(2) 0.13666(13) 0.0286(5) Uani 1 1 d . . . . .
H111 H 0.231079 0.637653 0.086447 0.034 Uiso 1 1 calc R . . . .
C112 C 0.21812(10) 0.6299(2) 0.19076(12) 0.0246(5) Uani 1 1 d . . . . .
H112 H 0.188313 0.572198 0.177563 0.030 Uiso 1 1 calc R . . . .
C113 C 0.07059(9) 0.4373(2) 0.34277(13) 0.0247(5) Uani 1 1 d . . . . .
H113 H 0.071342 0.433801 0.291855 0.030 Uiso 1 1 calc R . . . .
C114 C 0.02968(9) 0.3735(2) 0.36521(14) 0.0282(5) Uani 1 1 d . . . . .
H114 H 0.002132 0.327327 0.328393 0.034 Uiso 1 1 calc R . . . .
C115 C 0.02860(10) 0.3765(2) 0.44206(15) 0.0312(5) Uani 1 1 d . . . . .
H115 H 0.001069 0.330438 0.455401 0.037 Uiso 1 1 calc R . . . .
C116 C 0.06764(10) 0.4466(2) 0.49830(14) 0.0273(5) Uani 1 1 d . . . . .
H116 H 0.066586 0.448888 0.549103 0.033 Uiso 1 1 calc R . . . .
C201 C 0.15849(9) 0.9225(2) 0.39726(13) 0.0253(5) Uani 1 1 d . . . . .
H201 H 0.153067 0.866655 0.355955 0.030 Uiso 1 1 calc R . . . .
C202 C 0.19032(10) 1.0089(2) 0.50966(13) 0.0271(5) Uani 1 1 d . . . . .
H202 H 0.211369 1.023471 0.561228 0.032 Uiso 1 1 calc R . . . .
C203 C 0.14942(10) 1.0862(2) 0.46544(13) 0.0290(5) Uani 1 1 d . . . . .
H203 H 0.137364 1.162381 0.480643 0.035 Uiso 1 1 calc R . . . .
C204 C 0.08584(12) 1.0790(3) 0.32486(16) 0.0426(6) Uani 1 1 d . . . . .
H20A H 0.103434 1.132307 0.296097 0.064 Uiso 1 1 calc GR . . . .
H20B H 0.058448 1.127188 0.340508 0.064 Uiso 1 1 calc GR . . . .
H20C H 0.067205 1.009646 0.292777 0.064 Uiso 1 1 calc GR . . . .
Cl1S Cl 0.16486(3) 0.93773(6) 0.20654(4) 0.03546(17) Uani 0.9521(12) 1 d D . .
A 1
Cl2S Cl 0.07444(3) 1.12356(7) 0.10652(4) 0.0470(2) Uani 0.9521(12) 1 d D . . A
1
C1S C 0.09551(10) 0.8876(2) 0.16693(14) 0.0285(5) Uani 0.9521(12) 1 d D . . A 1
C2S C 0.05494(11) 0.9703(2) 0.12147(15) 0.0343(6) Uani 0.9521(12) 1 d D . . A 1
C3S C -0.00085(12) 0.9316(3) 0.08916(17) 0.0422(7) Uani 0.9521(12) 1 d D . . A
1
H3S H -0.027721 0.986824 0.058288 0.051 Uiso 0.9521(12) 1 calc R . . A 1
C4S C -0.01656(12) 0.8098(3) 0.10302(18) 0.0464(7) Uani 0.9521(12) 1 d D . . A
1
H4S H -0.053829 0.782858 0.080683 0.056 Uiso 0.9521(12) 1 calc R . . A 1
C5S C 0.02387(12) 0.7280(3) 0.15068(17) 0.0416(7) Uani 0.9521(12) 1 d D . . A 1
H5S H 0.013316 0.647259 0.161332 0.050 Uiso 0.9521(12) 1 calc R . . A 1
C6S C 0.07953(12) 0.7674(2) 0.18187(16) 0.0352(6) Uani 0.9521(12) 1 d D . . A 1
H6S H 0.106451 0.712706 0.213154 0.042 Uiso 0.9521(12) 1 calc R . . A 1
Cl1T Cl 0.1448(4) 0.9579(12) 0.1785(7) 0.03546(17) Uani 0.0479(12) 1 d D . . A
-2
Cl2T Cl 0.0668(5) 1.1092(9) 0.0389(7) 0.0470(2) Uani 0.0479(12) 1 d D . . A -2
C1T C 0.0759(4) 0.9078(13) 0.1344(9) 0.0285(5) Uani 0.0479(12) 1 d D . . A -2
C2T C 0.0416(5) 0.9726(13) 0.0700(9) 0.0343(6) Uani 0.0479(12) 1 d D . . A -2
C3T C -0.0116(6) 0.9262(17) 0.0290(11) 0.0422(7) Uani 0.0479(12) 1 d D . . A -2
H3T H -0.034101 0.968843 -0.014663 0.051 Uiso 0.0479(12) 1 calc R . . A -2
C4T C -0.0311(6) 0.8154(17) 0.0533(12) 0.0464(7) Uani 0.0479(12) 1 d D . . A -2
H4T H -0.065975 0.781487 0.024503 0.056 Uiso 0.0479(12) 1 calc R . . A -2
C5T C 0.0018(7) 0.7553(18) 0.1212(12) 0.0416(7) Uani 0.0479(12) 1 d D . . A -2
H5T H -0.012357 0.684949 0.139944 0.050 Uiso 0.0479(12) 1 calc R . . A -2
C6T C 0.0554(6) 0.8007(16) 0.1603(11) 0.0352(6) Uani 0.0479(12) 1 d D . . A -2
H6T H 0.077780 0.759034 0.204473 0.042 Uiso 0.0479(12) 1 calc R . . A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr0A N101 1.9679(16) . ?
Cr0A N101 1.9680(16) 7_566 ?
Cr0A N102 1.9841(16) . ?
Cr0A N102 1.9841(17) 7_566 ?
Cr0A N201 2.0858(17) 7_566 ?
Cr0A N201 2.0858(17) . ?
N101 C103 1.387(3) . ?
N101 C108 1.387(2) 7_566 ?
N102 C104 1.375(3) . ?
N102 C107 1.375(2) . ?
N103 C103 1.316(3) . ?
N103 C104 1.351(3) . ?
N104 C107 1.346(3) . ?
N104 C108 1.313(3) . ?
N201 C201 1.322(3) . ?
N201 C202 1.377(3) . ?
N202 C201 1.341(3) . ?
N202 C203 1.373(3) . ?
N202 C204 1.463(3) . ?
C101 C102 1.392(3) . ?
C101 C108 1.463(3) 7_566 ?
C101 C109 1.393(3) . ?
C102 C103 1.465(3) . ?
C102 C112 1.390(3) . ?
C104 C105 1.439(3) . ?
C105 C106 1.413(3) . ?
C105 C113 1.405(3) . ?
C106 C107 1.431(3) . ?
C106 C116 1.402(3) . ?
C109 H109 0.9300 . ?
C109 C110 1.391(3) . ?
C110 H110 0.9300 . ?
C110 C111 1.394(3) . ?
C111 H111 0.9300 . ?
C111 C112 1.390(3) . ?
C112 H112 0.9300 . ?
C113 H113 0.9300 . ?
C113 C114 1.381(3) . ?
C114 H114 0.9300 . ?
C114 C115 1.403(3) . ?
C115 H115 0.9300 . ?
C115 C116 1.381(3) . ?
C116 H116 0.9300 . ?
C201 H201 0.9300 . ?
C202 H202 0.9300 . ?
C202 C203 1.353(3) . ?
C203 H203 0.9300 . ?
C204 H20A 0.9600 . ?
C204 H20B 0.9600 . ?
C204 H20C 0.9600 . ?
Cl1S C1S 1.726(2) . ?
Cl2S C2S 1.736(3) . ?
C1S C2S 1.391(3) . ?
C1S C6S 1.383(4) . ?
C2S C3S 1.384(4) . ?
C3S H3S 0.9300 . ?
C3S C4S 1.390(4) . ?
C4S H4S 0.9300 . ?
C4S C5S 1.399(4) . ?
C5S H5S 0.9300 . ?
C5S C6S 1.382(4) . ?
C6S H6S 0.9300 . ?
Cl1T C1T 1.726(3) . ?
Cl2T C2T 1.736(3) . ?
C1T C2T 1.391(4) . ?
C1T C6T 1.383(4) . ?
C2T C3T 1.384(4) . ?
C3T H3T 0.9300 . ?
C3T C4T 1.390(4) . ?
C4T H4T 0.9300 . ?
C4T C5T 1.400(4) . ?
C5T H5T 0.9300 . ?
C5T C6T 1.382(4) . ?
C6T H6T 0.9300 . ?

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
N101 Cr0A N101 180.00(9) . 7_566 ?
N101 Cr0A N102 89.37(7) 7_566 7_566 ?
N101 Cr0A N102 90.63(7) 7_566 . ?
N101 Cr0A N102 90.63(7) . 7_566 ?
N101 Cr0A N102 89.37(7) . . ?
N101 Cr0A N201 89.51(7) 7_566 . ?
N101 Cr0A N201 90.49(7) 7_566 7_566 ?
N101 Cr0A N201 89.50(7) . 7_566 ?
N101 Cr0A N201 90.49(7) . . ?
N102 Cr0A N102 180.0 7_566 . ?
N102 Cr0A N201 90.11(7) . 7_566 ?
N102 Cr0A N201 89.89(7) 7_566 7_566 ?
N102 Cr0A N201 89.89(7) . . ?
N102 Cr0A N201 90.11(7) 7_566 . ?
N201 Cr0A N201 180.0 . 7_566 ?
C103 N101 Cr0A 126.41(13) . . ?
C103 N101 C108 108.42(16) . 7_566 ?
C108 N101 Cr0A 125.17(14) 7_566 . ?
C104 N102 Cr0A 126.02(13) . . ?
C107 N102 Cr0A 124.82(14) . . ?
C107 N102 C104 109.15(16) . . ?
C103 N103 C104 122.99(17) . . ?
C108 N104 C107 123.80(17) . . ?
C201 N201 Cr0A 125.48(15) . . ?
C201 N201 C202 105.33(18) . . ?
C202 N201 Cr0A 129.18(14) . . ?
C201 N202 C203 106.78(19) . . ?
C201 N202 C204 125.6(2) . . ?
C203 N202 C204 127.5(2) . . ?
C102 C101 C108 107.41(17) . 7_566 ?
C109 C101 C102 121.1(2) . . ?
C109 C101 C108 131.4(2) . 7_566 ?
C101 C102 C103 106.61(17) . . ?
C112 C102 C101 121.47(19) . . ?
C112 C102 C103 131.9(2) . . ?
N101 C103 C102 108.97(17) . . ?
N103 C103 N101 127.77(18) . . ?
N103 C103 C102 123.24(18) . . ?
N102 C104 C105 108.68(17) . . ?
N103 C104 N102 127.38(18) . . ?
N103 C104 C105 123.93(18) . . ?
C106 C105 C104 106.44(17) . . ?
C113 C105 C104 132.81(19) . . ?
C113 C105 C106 120.75(19) . . ?
C105 C106 C107 107.11(17) . . ?
C116 C106 C105 120.62(19) . . ?
C116 C106 C107 132.3(2) . . ?
N102 C107 C106 108.61(17) . . ?
N104 C107 N102 127.61(18) . . ?
N104 C107 C106 123.78(18) . . ?
N101 C108 C101 108.54(17) 7_566 7_566 ?
N104 C108 N101 127.95(18) . 7_566 ?
N104 C108 C101 123.51(18) . 7_566 ?
C101 C109 H109 121.3 . . ?
C110 C109 C101 117.4(2) . . ?
C110 C109 H109 121.3 . . ?
C109 C110 H110 119.3 . . ?
C109 C110 C111 121.4(2) . . ?
C111 C110 H110 119.3 . . ?
C110 C111 H111 119.4 . . ?
C112 C111 C110 121.1(2) . . ?
C112 C111 H111 119.4 . . ?
C102 C112 C111 117.5(2) . . ?
C102 C112 H112 121.3 . . ?
C111 C112 H112 121.3 . . ?
C105 C113 H113 121.2 . . ?
C114 C113 C105 117.6(2) . . ?
C114 C113 H113 121.2 . . ?
C113 C114 H114 119.1 . . ?
C113 C114 C115 121.7(2) . . ?
C115 C114 H114 119.1 . . ?
C114 C115 H115 119.4 . . ?
C116 C115 C114 121.3(2) . . ?
C116 C115 H115 119.4 . . ?
C106 C116 H116 121.0 . . ?
C115 C116 C106 118.0(2) . . ?
C115 C116 H116 121.0 . . ?
N201 C201 N202 111.8(2) . . ?
N201 C201 H201 124.1 . . ?
N202 C201 H201 124.1 . . ?
N201 C202 H202 125.2 . . ?
C203 C202 N201 109.6(2) . . ?
C203 C202 H202 125.2 . . ?
N202 C203 H203 126.7 . . ?
C202 C203 N202 106.55(19) . . ?
C202 C203 H203 126.7 . . ?
N202 C204 H20A 109.5 . . ?
N202 C204 H20B 109.5 . . ?
N202 C204 H20C 109.5 . . ?
H20A C204 H20B 109.5 . . ?
H20A C204 H20C 109.5 . . ?
H20B C204 H20C 109.5 . . ?
C2S C1S Cl1S 119.7(2) . . ?
C6S C1S Cl1S 120.6(2) . . ?
C6S C1S C2S 119.6(2) . . ?
C1S C2S Cl2S 119.6(2) . . ?
C3S C2S Cl2S 120.0(2) . . ?
C3S C2S C1S 120.4(3) . . ?
C2S C3S H3S 120.1 . . ?
C2S C3S C4S 119.8(3) . . ?
C4S C3S H3S 120.1 . . ?
C3S C4S H4S 120.1 . . ?
C3S C4S C5S 119.8(3) . . ?
C5S C4S H4S 120.1 . . ?
C4S C5S H5S 120.1 . . ?
C6S C5S C4S 119.8(3) . . ?
C6S C5S H5S 120.1 . . ?
C1S C6S H6S 119.7 . . ?
C5S C6S C1S 120.5(3) . . ?
C5S C6S H6S 119.7 . . ?
C2T C1T Cl1T 119.7(2) . . ?
C6T C1T Cl1T 120.6(2) . . ?
C6T C1T C2T 119.6(3) . . ?
C1T C2T Cl2T 119.5(2) . . ?
C3T C2T Cl2T 120.0(2) . . ?
C3T C2T C1T 120.4(3) . . ?
C2T C3T H3T 120.1 . . ?
C2T C3T C4T 119.7(3) . . ?
C4T C3T H3T 120.1 . . ?
C3T C4T H4T 120.1 . . ?
C3T C4T C5T 119.8(3) . . ?
C5T C4T H4T 120.1 . . ?
C4T C5T H5T 120.1 . . ?
C6T C5T C4T 119.7(3) . . ?
C6T C5T H5T 120.1 . . ?
C1T C6T H6T 119.8 . . ?
C5T C6T C1T 120.5(3) . . ?
C5T C6T H6T 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.053
_oxdiff_exptl_absorpt_empirical_full_min 0.961
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane/N-methylimidazole'
_chemical_compound_source        no
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_FeMeIm2PcC6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 1821126'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2017-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            no
_chemical_name_systematic        
'N-methylimidazole complex of iron(II) phthalocyanine o-dichlorobenzene  solvate'
_chemical_formula_moiety         'C40 H28 Fe N12, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C52 H36 Cl4 Fe N12'
_chemical_formula_weight         1026.58
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         C26H18Cl2Fe0.5N6
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_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                   24.6494(13)
_cell_length_b                   10.6126(4)
_cell_length_c                   18.1082(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.584(5)
_cell_angle_gamma                90
_cell_volume                     4490.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.9220
_cell_measurement_theta_min      2.1060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.1202
-1 1 1 0.1424
1 1 -1 0.0919
-1 0 0 0.0561
1 0 0 0.0557
-1 -1 1 0.1862
-2 0 5 0.1485

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.112
loop_
_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
0.9955 -0.9977 -0.9963 0.0358 0.0686 -0.0165
-0.9955 0.9977 0.9963 -0.0358 -0.0686 0.0165
0.9953 0.9974 -0.9978 0.0281 -0.0377 0.0637
-0.9965 0.0003 0.0002 -0.0273 0.0090 0.0093
0.9965 -0.0003 -0.0002 0.0273 -0.0090 -0.0093
-0.9953 -0.9974 0.9978 -0.0281 0.0377 -0.0637
-1.9874 -0.0004 4.9846 -0.0777 -0.1042 -0.1459

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18896
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.186
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  59.00   1.00   60.00    --    8.74  19.00-180.00   85
  2  ω    -72.00  23.00   1.00   60.00    --    8.74 -19.00 -30.00   95
  3  ω     18.00  51.00   1.00   60.00    --    8.74 -99.00-180.00   33
  4  ω     24.00  51.00   1.00   60.00    --    8.74 -99.00  30.00   27
  5  ω    -18.00  17.00   1.00   60.00    --    8.74  37.00 -30.00   35
  6  ω     28.00  55.00   1.00   60.00    --    8.74  37.00 -30.00   27
  7  ω     -5.00  31.00   1.00   60.00    --   -8.97 -99.00-150.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0274265000
_diffrn_orient_matrix_UB_12      -0.0038634000
_diffrn_orient_matrix_UB_13      -0.0046433000
_diffrn_orient_matrix_UB_21      -0.0090242000
_diffrn_orient_matrix_UB_22      -0.0533237000
_diffrn_orient_matrix_UB_23      -0.0245112000
_diffrn_orient_matrix_UB_31      -0.0093242000
_diffrn_orient_matrix_UB_32      0.0401533000
_diffrn_orient_matrix_UB_33      -0.0329758000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4257
_reflns_number_total             4804
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0939P)²+14.3483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1T) = Uanis(C1S)
Uanis(C2T) = Uanis(C2S)
Uanis(C3T) = Uanis(C3S)
Uanis(C4S) = Uanis(C4T)
Uanis(C5S) = Uanis(C5T)
Uanis(C6S) = Uanis(C6T)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(N202) = Uanis(C303)
Uanis(C303) = Uanis(C203)
Uanis(N302) = Uanis(N202)
Uanis(C301) = Uanis(C202)
Uanis(C302) = Uanis(C201)
Uanis(N301) = Uanis(N201)
Uanis(C204) = Uanis(C304)
3. Same fragment restrains
{N201, N202, C203, C201, C202, C204} sigma for 1-2: 0.001, 1-3: 0.001
as
{N301, N302, C303, C301, C302, C304}
{Cl1, Cl2, C1S, C2S, C3S, C4S, C5S, C6S} sigma for 1-2: 0.001, 1-3: 0.001
as
{Cl1A, Cl2A, C1T, C2T, C3T, C4T, C5T, C6T}
4. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C1T)=Sof(C2T)=Sof(C3T)=Sof(H3T)=Sof(C4T)=Sof(H4T)=
 Sof(C5T)=Sof(H5T)=Sof(C6T)=Sof(H6T)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C1S)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=
 Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=FVAR(1)
 Sof(N301)=Sof(N302)=Sof(C303)=Sof(C301)=Sof(C302)=Sof(C304)=Sof(H301)=
 Sof(H302)=Sof(H303)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(2)
 Sof(N201)=Sof(N202)=Sof(C203)=Sof(H203)=Sof(C201)=Sof(H201)=Sof(C202)=
 Sof(H202)=Sof(C204)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C203(H203), C201(H201), C202(H202), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T),
 C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
5.b Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S)
5.c Idealised Me refined as rotating group:
 C204(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Fe Fe 0.750000 0.750000 0.500000 0.01823(17) Uani 1 2 d S T P . .
N1 N 0.75490(10) 0.76350(19) 0.39562(13) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.68459(9) 0.8616(2) 0.47034(13) 0.0209(4) Uani 1 1 d . . . . .
N3 N 0.67528(10) 0.9024(2) 0.33472(13) 0.0232(5) Uani 1 1 d . . . . .
N4 N 0.66376(10) 0.8727(2) 0.59265(13) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.79445(12) 0.7034(2) 0.36842(15) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.78424(13) 0.7359(2) 0.28700(16) 0.0247(6) Uani 1 1 d . . . . .
C3 C 0.73838(12) 0.8200(2) 0.26628(16) 0.0252(6) Uani 1 1 d . . . . .
C4 C 0.72004(12) 0.8335(2) 0.33486(15) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.65931(11) 0.9144(2) 0.39832(15) 0.0220(5) Uani 1 1 d . . . . .
C6 C 0.61088(12) 0.9918(2) 0.39926(16) 0.0234(5) Uani 1 1 d . . . . .
C7 C 0.60890(12) 0.9856(3) 0.47526(16) 0.0243(5) Uani 1 1 d . . . . .
C8 C 0.65493(11) 0.9023(2) 0.51827(15) 0.0220(5) Uani 1 1 d . . . . .
C9 C 0.80973(13) 0.6952(3) 0.23258(17) 0.0287(6) Uani 1 1 d . . . . .
H9 H 0.839882 0.638020 0.245899 0.034 Uiso 1 1 calc R . . . .
C10 C 0.78811(16) 0.7438(3) 0.15758(19) 0.0347(7) Uani 1 1 d . . . . .
H10 H 0.803723 0.717213 0.119765 0.042 Uiso 1 1 calc R . . . .
C11 C 0.74360(15) 0.8315(3) 0.13752(17) 0.0356(7) Uani 1 1 d . . . . .
H11 H 0.731181 0.864466 0.087313 0.043 Uiso 1 1 calc R . . . .
C12 C 0.71762(14) 0.8704(3) 0.19110(17) 0.0307(6) Uani 1 1 d . . . . .
H12 H 0.687531 0.927731 0.177625 0.037 Uiso 1 1 calc R . . . .
C13 C 0.57103(12) 1.0622(3) 0.34219(17) 0.0277(6) Uani 1 1 d . . . . .
H13 H 0.572003 1.065418 0.291303 0.033 Uiso 1 1 calc R . . . .
C14 C 0.52978(13) 1.1274(3) 0.36431(19) 0.0324(6) Uani 1 1 d . . . . .
H14 H 0.502420 1.174477 0.327334 0.039 Uiso 1 1 calc R . . . .
C15 C 0.52851(14) 1.1237(3) 0.4412(2) 0.0364(7) Uani 1 1 d . . . . .
H15 H 0.500779 1.169554 0.454364 0.044 Uiso 1 1 calc R . . . .
C16 C 0.56798(13) 1.0528(3) 0.49792(18) 0.0322(6) Uani 1 1 d . . . . .
H16 H 0.567225 1.050188 0.548916 0.039 Uiso 1 1 calc R . . . .
N301 N 0.80251(17) 0.9001(3) 0.53214(19) 0.0226(5) Uani 0.905(8) 1 d D . . A 2
N302 N 0.87021(14) 1.0253(3) 0.60387(17) 0.0316(5) Uani 0.905(8) 1 d D . . A 2
C303 C 0.84781(18) 1.0824(3) 0.5329(2) 0.0316(5) Uani 0.905(8) 1 d D . . A 2
C301 C 0.8415(2) 0.9159(3) 0.6009(2) 0.0285(7) Uani 0.905(8) 1 d D . . A 2
C302 C 0.80642(19) 1.0047(3) 0.4895(2) 0.0289(6) Uani 0.905(8) 1 d D . . A 2
C304 C 0.9138(2) 1.0750(4) 0.6732(3) 0.0480(11) Uani 0.905(8) 1 d D . . A 2
H301 H 0.8508(16) 0.855(4) 0.640(2) 0.029(9) Uiso 0.905(8) 1 d . . . A 2
H302 H 0.7835(18) 1.012(4) 0.448(2) 0.036(11) Uiso 0.905(8) 1 d . . . A 2
H303 H 0.862(2) 1.154(6) 0.525(3) 0.069(16) Uiso 0.905(8) 1 d . . . A 2
H30A H 0.934(2) 1.010(5) 0.707(3) 0.050(13) Uiso 0.905(8) 1 d . . . A 2
H30B H 0.897(3) 1.123(6) 0.710(4) 0.09(2) Uiso 0.905(8) 1 d . . . A 2
H30C H 0.935(2) 1.114(6) 0.652(3) 0.073(17) Uiso 0.905(8) 1 d . . . A 2
N201 N 0.8012(14) 0.8949(18) 0.5358(12) 0.0226(5) Uani 0.095(8) 1 d D . . A 1
N202 N 0.8431(9) 1.0779(13) 0.5340(8) 0.0316(5) Uani 0.095(8) 1 d D . . A 1
C203 C 0.8632(12) 1.0341(18) 0.6088(8) 0.0316(5) Uani 0.095(8) 1 d D . . A 1
H203 H 0.888840 1.074535 0.651353 0.038 Uiso 0.095(8) 1 calc R . . A 1
C201 C 0.8046(12) 0.9927(18) 0.4925(9) 0.0289(6) Uani 0.095(8) 1 d D . . A 1
H201 H 0.783184 1.001857 0.440221 0.035 Uiso 0.095(8) 1 calc R . . A 1
C202 C 0.8385(16) 0.920(2) 0.6086(10) 0.0285(7) Uani 0.095(8) 1 d D . . A 1
H202 H 0.845606 0.867306 0.651529 0.034 Uiso 0.095(8) 1 calc R . . A 1
C204 C 0.8628(12) 1.1883(18) 0.5011(12) 0.0480(11) Uani 0.095(8) 1 d D . . A 1
H20A H 0.833883 1.213258 0.453895 0.072 Uiso 0.095(8) 1 calc GR . . A 1
H20B H 0.897356 1.167676 0.490038 0.072 Uiso 0.095(8) 1 calc GR . . A 1
H20C H 0.870170 1.256357 0.537937 0.072 Uiso 0.095(8) 1 calc GR . . A 1
Cl1A Cl 0.5696(4) 0.6107(7) 0.5390(5) 0.0583(3) Uani 0.1034(18) 1 d D . . B -2
Cl2A Cl 0.6471(3) 0.4604(8) 0.6803(5) 0.0445(3) Uani 0.1034(18) 1 d D . . B -2
C1T C 0.5449(4) 0.4713(10) 0.5673(7) 0.0436(9) Uani 0.1034(18) 1 d D . . B -2
C2T C 0.5787(4) 0.4077(10) 0.6330(7) 0.0350(7) Uani 0.1034(18) 1 d D . . B -2
C3T C 0.5589(5) 0.2970(13) 0.6565(9) 0.0428(9) Uani 0.1034(18) 1 d D . . B -2
H3T H 0.581321 0.254640 0.700664 0.051 Uiso 0.1034(18) 1 calc R . . B -2
C4T C 0.5054(6) 0.2497(13) 0.6141(11) 0.0502(11) Uani 0.1034(18) 1 d D . . B -2
H4T H 0.493396 0.172249 0.627248 0.060 Uiso 0.1034(18) 1 calc R . . B -2
C5T C 0.4700(5) 0.3181(15) 0.5519(11) 0.0556(11) Uani 0.1034(18) 1 d D . . B -2
H5T H 0.433210 0.289523 0.525711 0.067 Uiso 0.1034(18) 1 calc R . . B -2
C6T C 0.4896(4) 0.4295(13) 0.5288(10) 0.0534(11) Uani 0.1034(18) 1 d D . . B -2
H6T H 0.465776 0.475962 0.487610 0.064 Uiso 0.1034(18) 1 calc R . . B -2
Cl1 Cl 0.57460(5) 0.62477(10) 0.60760(7) 0.0583(3) Uani 0.8966(18) 1 d D . . B
1
Cl2 Cl 0.66565(5) 0.43845(9) 0.70759(7) 0.0445(3) Uani 0.8966(18) 1 d D . . B 1
C1S C 0.55517(10) 0.47124(18) 0.62142(16) 0.0436(9) Uani 0.8966(18) 1 d D . . B
1
C2S C 0.59575(8) 0.3892(2) 0.66797(15) 0.0350(7) Uani 0.8966(18) 1 d DG . . B 1
C3S C 0.57993(10) 0.2680(2) 0.68178(15) 0.0428(9) Uani 0.8966(18) 1 d DG . . B
1
H3S H 0.607089 0.213060 0.712925 0.051 Uiso 0.8966(18) 1 calc R . . B 1
C4S C 0.52353(11) 0.2288(2) 0.64905(17) 0.0502(11) Uani 0.8966(18) 1 d DG . . B
1
H4S H 0.512944 0.147666 0.658291 0.060 Uiso 0.8966(18) 1 calc R . . B 1
C5S C 0.48294(8) 0.3108(3) 0.60250(18) 0.0556(11) Uani 0.8966(18) 1 d DG . . B
1
H5S H 0.445202 0.284615 0.580601 0.067 Uiso 0.8966(18) 1 calc R . . B 1
C6S C 0.49876(9) 0.4321(2) 0.58869(17) 0.0534(11) Uani 0.8966(18) 1 d DG . . B
1
H6S H 0.471606 0.486960 0.557546 0.064 Uiso 0.8966(18) 1 calc R . . 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
Fe N1 1.937(2) . ?
Fe N1 1.937(2) 7_666 ?
Fe N2 1.934(2) . ?
Fe N2 1.934(2) 7_666 ?
Fe N301 2.017(3) . ?
Fe N301 2.017(3) 7_666 ?
Fe N201 1.964(14) . ?
N1 C1 1.380(3) . ?
N1 C4 1.378(3) . ?
N2 C5 1.373(3) . ?
N2 C8 1.371(3) . ?
N3 C4 1.323(4) . ?
N3 C5 1.337(3) . ?
N4 C1 1.322(4) 7_666 ?
N4 C8 1.332(3) . ?
C1 C2 1.456(4) . ?
C2 C3 1.394(4) . ?
C2 C9 1.395(4) . ?
C3 C4 1.458(3) . ?
C3 C12 1.399(4) . ?
C5 C6 1.454(4) . ?
C6 C7 1.394(4) . ?
C6 C13 1.394(4) . ?
C7 C8 1.454(4) . ?
C7 C16 1.399(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.402(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9300 . ?
N301 C301 1.318(4) . ?
N301 C302 1.373(4) . ?
N302 C303 1.368(4) . ?
N302 C301 1.352(4) . ?
N302 C304 1.465(5) . ?
C303 C302 1.352(5) . ?
C303 H303 0.86(6) . ?
C301 H301 0.93(4) . ?
C302 H302 0.78(4) . ?
C304 H30A 0.95(5) . ?
C304 H30B 1.03(7) . ?
C304 H30C 0.85(6) . ?
N201 C201 1.318(4) . ?
N201 C202 1.373(4) . ?
N202 C203 1.368(4) . ?
N202 C201 1.352(4) . ?
N202 C204 1.466(5) . ?
C203 H203 0.9300 . ?
C203 C202 1.352(5) . ?
C201 H201 0.9300 . ?
C202 H202 0.9300 . ?
C204 H20A 0.9600 . ?
C204 H20B 0.9600 . ?
C204 H20C 0.9600 . ?
Cl1A C1T 1.739(2) . ?
Cl2A C2T 1.723(2) . ?
C1T C2T 1.3908(9) . ?
C1T C6T 1.3902(9) . ?
C2T C3T 1.3902(9) . ?
C3T H3T 0.9300 . ?
C3T C4T 1.3903(10) . ?
C4T H4T 0.9300 . ?
C4T C5T 1.3903(9) . ?
C5T H5T 0.9300 . ?
C5T C6T 1.3904(9) . ?
C6T H6T 0.9300 . ?
Cl1 C1S 1.739(2) . ?
Cl2 C2S 1.723(2) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S H3S 0.9300 . ?
C3S C4S 1.3900 . ?
C4S H4S 0.9300 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9300 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9300 . ?

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
N1 Fe N1 180.0 7_666 . ?
N1 Fe N301 89.39(12) . . ?
N1 Fe N301 90.61(12) 7_666 . ?
N1 Fe N301 90.61(12) . 7_666 ?
N1 Fe N301 89.39(12) 7_666 7_666 ?
N1 Fe N201 91.7(8) . . ?
N1 Fe N201 88.3(8) 7_666 . ?
N2 Fe N1 89.39(9) 7_666 7_666 ?
N2 Fe N1 89.39(9) . . ?
N2 Fe N1 90.61(9) . 7_666 ?
N2 Fe N1 90.61(9) 7_666 . ?
N2 Fe N2 180.0 7_666 . ?
N2 Fe N301 90.10(14) . 7_666 ?
N2 Fe N301 89.89(14) . . ?
N2 Fe N301 90.11(14) 7_666 . ?
N2 Fe N301 89.89(14) 7_666 7_666 ?
N2 Fe N201 89.8(10) 7_666 . ?
N2 Fe N201 90.2(10) . . ?
N301 Fe N301 180.0 . 7_666 ?
N201 Fe N301 177.6(8) . 7_666 ?
C1 N1 Fe 125.78(18) . . ?
C4 N1 Fe 127.02(18) . . ?
C4 N1 C1 107.2(2) . . ?
C5 N2 Fe 126.84(17) . . ?
C8 N2 Fe 125.64(18) . . ?
C8 N2 C5 107.5(2) . . ?
C4 N3 C5 121.7(2) . . ?
C1 N4 C8 122.1(2) 7_666 . ?
N1 C1 C2 109.8(2) . . ?
N4 C1 N1 127.6(2) 7_666 . ?
N4 C1 C2 122.6(2) 7_666 . ?
C3 C2 C1 106.7(2) . . ?
C3 C2 C9 121.1(3) . . ?
C9 C2 C1 132.1(3) . . ?
C2 C3 C4 106.2(2) . . ?
C2 C3 C12 121.3(2) . . ?
C12 C3 C4 132.4(3) . . ?
N1 C4 C3 110.1(2) . . ?
N3 C4 N1 127.4(2) . . ?
N3 C4 C3 122.5(2) . . ?
N2 C5 C6 110.2(2) . . ?
N3 C5 N2 127.6(2) . . ?
N3 C5 C6 122.2(2) . . ?
C7 C6 C5 105.8(2) . . ?
C7 C6 C13 121.3(3) . . ?
C13 C6 C5 132.9(3) . . ?
C6 C7 C8 106.9(2) . . ?
C6 C7 C16 121.4(3) . . ?
C16 C7 C8 131.7(3) . . ?
N2 C8 C7 109.6(2) . . ?
N4 C8 N2 128.2(2) . . ?
N4 C8 C7 122.2(2) . . ?
C2 C9 H9 121.4 . . ?
C10 C9 C2 117.1(3) . . ?
C10 C9 H9 121.4 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
C3 C12 H12 121.3 . . ?
C11 C12 C3 117.4(3) . . ?
C11 C12 H12 121.3 . . ?
C6 C13 H13 121.3 . . ?
C14 C13 C6 117.4(3) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C7 C16 H16 121.3 . . ?
C15 C16 C7 117.3(3) . . ?
C15 C16 H16 121.3 . . ?
C301 N301 Fe 125.5(2) . . ?
C301 N301 C302 105.5(2) . . ?
C302 N301 Fe 129.0(2) . . ?
C303 N302 C304 127.7(3) . . ?
C301 N302 C303 107.0(3) . . ?
C301 N302 C304 125.1(3) . . ?
N302 C303 H303 118(4) . . ?
C302 C303 N302 106.2(3) . . ?
C302 C303 H303 135(4) . . ?
N301 C301 N302 111.2(3) . . ?
N301 C301 H301 124(2) . . ?
N302 C301 H301 124(2) . . ?
N301 C302 H302 117(3) . . ?
C303 C302 N301 110.0(3) . . ?
C303 C302 H302 132(3) . . ?
N302 C304 H30A 113(3) . . ?
N302 C304 H30B 113(3) . . ?
N302 C304 H30C 100(4) . . ?
H30A C304 H30B 101(4) . . ?
H30A C304 H30C 111(5) . . ?
H30B C304 H30C 119(5) . . ?
C201 N201 Fe 125.1(10) . . ?
C201 N201 C202 105.5(2) . . ?
C202 N201 Fe 129.3(10) . . ?
C203 N202 C204 127.6(4) . . ?
C201 N202 C203 107.0(3) . . ?
C201 N202 C204 125.1(3) . . ?
N202 C203 H203 126.9 . . ?
C202 C203 N202 106.2(3) . . ?
C202 C203 H203 126.9 . . ?
N201 C201 N202 111.2(3) . . ?
N201 C201 H201 124.4 . . ?
N202 C201 H201 124.4 . . ?
N201 C202 H202 125.0 . . ?
C203 C202 N201 110.0(3) . . ?
C203 C202 H202 125.0 . . ?
N202 C204 H20A 109.5 . . ?
N202 C204 H20B 109.5 . . ?
N202 C204 H20C 109.5 . . ?
H20A C204 H20B 109.5 . . ?
H20A C204 H20C 109.5 . . ?
H20B C204 H20C 109.5 . . ?
C2T C1T Cl1A 119.65(18) . . ?
C6T C1T Cl1A 120.17(18) . . ?
C6T C1T C2T 119.92(11) . . ?
C1T C2T Cl2A 119.47(18) . . ?
C3T C2T Cl2A 120.42(17) . . ?
C3T C2T C1T 119.93(8) . . ?
C2T C3T H3T 120.0 . . ?
C2T C3T C4T 119.95(9) . . ?
C4T C3T H3T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C3T C4T C5T 119.94(11) . . ?
C5T C4T H4T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C4T C5T C6T 119.94(9) . . ?
C6T C5T H5T 120.0 . . ?
C1T C6T C5T 119.94(9) . . ?
C1T C6T H6T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C2S C1S Cl1 119.75(15) . . ?
C2S C1S C6S 120.0 . . ?
C6S C1S Cl1 120.19(15) . . ?
C1S C2S Cl2 119.56(14) . . ?
C3S C2S Cl2 120.44(14) . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.942
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane/N-methylimidazole'
_chemical_compound_source        no
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
