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

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

data_H2CorroleDMCp2Cr
_database_code_depnum_ccdc_archive 'CCDC 1552216'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_audit_creation_date             
;
'Fri Jul 22 11:23:38 2016'
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'complex of decamethylchromocene with triphenylcorrole, o-dichlorobenzene solvate'
_chemical_name_common            no
_chemical_melting_point          notmeasured
_chemical_formula_moiety         'C37 H25 N4, C20 H30 Cr, C6 H4 Cl2'
_chemical_formula_sum            'C63 H59 Cl2 Cr N4'
_chemical_formula_weight         995.04
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'
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'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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, -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                   26.245(3)
_cell_length_b                   10.6383(6)
_cell_length_c                   36.765(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.065(8)
_cell_angle_gamma                90
_cell_volume                     10265.0(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(1)
_cell_measurement_reflns_used    3768
_cell_measurement_theta_min      2.6890
_cell_measurement_theta_max      21.7080
_exptl_crystal_description       ruler
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             4184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.372
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_T_min  0.98215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      110(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   '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 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            44240
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.906
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9723
_reflns_number_gt                5747
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9723
_refine_ls_number_parameters     669
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_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
N1 N 0.76242(18) 0.9955(4) 0.14718(13) 0.0258(9) Uani 1 1 d . U . . .
N2 N 0.85822(19) 0.9973(4) 0.16253(13) 0.0263(9) Uani 1 1 d . U . . .
H2 H 0.8476 0.9899 0.1399 0.032 Uiso 1 1 calc R U . . .
N3 N 0.88324(18) 1.0116(3) 0.09394(13) 0.0224(9) Uani 1 1 d . U . . .
N4 N 0.77323(18) 0.9978(4) 0.07701(14) 0.0258(9) Uani 1 1 d . U . . .
H4 H 0.7922 0.9932 0.0967 0.031 Uiso 1 1 calc R U . . .
C101 C 0.7109(2) 0.9933(5) 0.14303(18) 0.0253(10) Uani 1 1 d . U . . .
C102 C 0.6892(3) 0.9902(5) 0.17882(17) 0.0311(11) Uani 1 1 d . U . . .
H102 H 0.6539 0.9854 0.1844 0.037 Uiso 1 1 calc R U . . .
C103 C 0.7281(2) 0.9953(5) 0.20334(18) 0.0300(11) Uani 1 1 d . U . . .
H103 H 0.7249 0.9972 0.2291 0.036 Uiso 1 1 calc R U . . .
C104 C 0.7739(2) 0.9974(5) 0.18334(17) 0.0258(10) Uani 1 1 d . U . . .
C105 C 0.8272(2) 0.9996(4) 0.19171(16) 0.0258(10) Uani 1 1 d . U . . .
C106 C 0.8587(2) 1.0091(4) 0.22268(17) 0.0280(11) Uani 1 1 d . U . . .
H106 H 0.8478 1.0118 0.2473 0.034 Uiso 1 1 calc R U . . .
C107 C 0.9082(2) 1.0140(4) 0.21068(17) 0.0281(11) Uani 1 1 d . U . . .
H107 H 0.9377 1.0204 0.2256 0.034 Uiso 1 1 calc R U . . .
C108 C 0.9075(2) 1.0077(5) 0.17232(17) 0.0248(10) Uani 1 1 d . U . . .
C109 C 0.9451(2) 1.0174(4) 0.14460(17) 0.0227(9) Uani 1 1 d . U . . .
C110 C 0.9330(2) 1.0186(4) 0.10746(17) 0.0236(10) Uani 1 1 d . U . . .
C111 C 0.9664(2) 1.0259(5) 0.07716(17) 0.0291(11) Uani 1 1 d . U . . .
H111 H 1.0025 1.0309 0.0782 0.035 Uiso 1 1 calc R U . . .
C112 C 0.9380(2) 1.0246(5) 0.04677(17) 0.0270(11) Uani 1 1 d . U . . .
H112 H 0.9507 1.0289 0.0226 0.032 Uiso 1 1 calc R U . . .
C113 C 0.8854(2) 1.0157(4) 0.05690(16) 0.0230(10) Uani 1 1 d . U . . .
C114 C 0.8433(2) 1.0178(4) 0.03326(17) 0.0235(9) Uani 1 1 d . U . . .
C115 C 0.7909(2) 1.0085(4) 0.04317(16) 0.0215(10) Uani 1 1 d . U . . .
C116 C 0.7477(2) 1.0116(5) 0.01889(17) 0.0260(10) Uani 1 1 d . U . . .
H116 H 0.7490 1.0179 -0.0069 0.031 Uiso 1 1 calc R U . . .
C117 C 0.7055(2) 1.0041(5) 0.03918(16) 0.0277(11) Uani 1 1 d . U . . .
H117 H 0.6715 1.0048 0.0303 0.033 Uiso 1 1 calc R U . . .
C118 C 0.7203(2) 0.9949(4) 0.07643(17) 0.0246(10) Uani 1 1 d . U . . .
C19 C 0.6892(2) 0.9922(4) 0.10796(17) 0.0253(9) Uani 1 1 d . U . . .
C120 C 0.6334(2) 0.9872(5) 0.10352(16) 0.0279(11) Uani 1 1 d . U . . .
C121 C 0.6025(2) 1.0776(6) 0.12110(18) 0.0392(14) Uani 1 1 d . U . . .
H121 H 0.6177 1.1411 0.1357 0.047 Uiso 1 1 calc R U . . .
C122 C 0.5507(3) 1.0734(6) 0.11704(19) 0.0465(15) Uani 1 1 d . U . . .
H122 H 0.5302 1.1343 0.1290 0.056 Uiso 1 1 calc R U . . .
C123 C 0.5278(3) 0.9836(6) 0.0962(2) 0.0479(16) Uani 1 1 d . U . . .
H123 H 0.4918 0.9838 0.0935 0.057 Uiso 1 1 calc R U . . .
C124 C 0.5563(3) 0.8924(6) 0.07893(19) 0.0432(15) Uani 1 1 d . U . . .
H124 H 0.5402 0.8289 0.0648 0.052 Uiso 1 1 calc R U . . .
C125 C 0.6097(2) 0.8954(5) 0.08265(18) 0.0366(13) Uani 1 1 d . U . . .
H125 H 0.6298 0.8337 0.0707 0.044 Uiso 1 1 calc R U . . .
C126 C 0.9996(2) 1.0294(4) 0.15624(16) 0.0257(11) Uani 1 1 d . U . . .
C127 C 1.0219(2) 0.9418(5) 0.18000(17) 0.0322(13) Uani 1 1 d . U . . .
H127 H 1.0021 0.8738 0.1890 0.039 Uiso 1 1 calc R U . . .
C128 C 1.0723(3) 0.9533(6) 0.19046(18) 0.0376(14) Uani 1 1 d . U . . .
H128 H 1.0871 0.8917 0.2059 0.045 Uiso 1 1 calc R U . . .
C129 C 1.1015(2) 1.0538(6) 0.17866(18) 0.0357(13) Uani 1 1 d . U . . .
H129 H 1.1359 1.0621 0.1862 0.043 Uiso 1 1 calc R U . . .
C130 C 1.0799(2) 1.1413(5) 0.15582(17) 0.0316(13) Uani 1 1 d . U . . .
H130 H 1.0997 1.2107 0.1478 0.038 Uiso 1 1 calc R U . . .
C131 C 1.0298(2) 1.1300(5) 0.14438(16) 0.0291(12) Uani 1 1 d . U . . .
H131 H 1.0158 1.1910 0.1284 0.035 Uiso 1 1 calc R U . . .
C132 C 0.8548(2) 1.0338(5) -0.00682(16) 0.0243(10) Uani 1 1 d . U . . .
C133 C 0.8744(2) 0.9375(5) -0.02768(16) 0.0312(13) Uani 1 1 d . U . . .
H133 H 0.8784 0.8564 -0.0173 0.037 Uiso 1 1 calc R U . . .
C134 C 0.8881(2) 0.9574(6) -0.06309(17) 0.0334(13) Uani 1 1 d . U . . .
H134 H 0.9016 0.8900 -0.0770 0.040 Uiso 1 1 calc R U . . .
C135 C 0.8824(2) 1.0743(5) -0.07889(17) 0.0331(13) Uani 1 1 d . U . . .
H135 H 0.8926 1.0884 -0.1033 0.040 Uiso 1 1 calc R U . . .
C136 C 0.8617(2) 1.1701(5) -0.05851(17) 0.0335(13) Uani 1 1 d . U . . .
H136 H 0.8571 1.2509 -0.0690 0.040 Uiso 1 1 calc R U . . .
C137 C 0.8477(2) 1.1491(5) -0.02309(17) 0.0299(13) Uani 1 1 d . U . . .
H137 H 0.8328 1.2155 -0.0095 0.036 Uiso 1 1 calc R U . . .
Cr Cr 0.82085(4) 0.50221(7) 0.14027(3) 0.0263(2) Uani 1 1 d . U . . .
C201 C 0.7796(2) 0.3234(5) 0.14723(18) 0.0331(9) Uani 1 1 d . U . . .
C202 C 0.8206(3) 0.3300(4) 0.17367(16) 0.0314(9) Uani 1 1 d . U . . .
C203 C 0.8668(2) 0.3361(4) 0.15331(17) 0.0285(9) Uani 1 1 d . U . . .
C204 C 0.8549(2) 0.3321(4) 0.11583(17) 0.0277(9) Uani 1 1 d . U . . .
C205 C 0.8009(2) 0.3264(4) 0.11204(18) 0.0306(9) Uani 1 1 d . U . . .
C206 C 0.7236(3) 0.3156(6) 0.1556(2) 0.056(2) Uani 1 1 d . U . . .
H20A H 0.7040 0.3445 0.1345 0.084 Uiso 1 1 calc R U . . .
H20B H 0.7158 0.3689 0.1766 0.084 Uiso 1 1 calc R U . . .
H20C H 0.7145 0.2284 0.1611 0.084 Uiso 1 1 calc R U . . .
C207 C 0.8151(3) 0.3269(5) 0.21362(17) 0.0504(18) Uani 1 1 d . U . . .
H20D H 0.8183 0.2400 0.2222 0.076 Uiso 1 1 calc R U . . .
H20E H 0.7815 0.3597 0.2204 0.076 Uiso 1 1 calc R U . . .
H20F H 0.8417 0.3787 0.2248 0.076 Uiso 1 1 calc R U . . .
C208 C 0.9193(3) 0.3431(5) 0.1696(2) 0.0447(17) Uani 1 1 d . U . . .
H20G H 0.9175 0.3856 0.1933 0.067 Uiso 1 1 calc R U . . .
H20H H 0.9418 0.3903 0.1534 0.067 Uiso 1 1 calc R U . . .
H20I H 0.9327 0.2579 0.1730 0.067 Uiso 1 1 calc R U . . .
C209 C 0.8917(3) 0.3331(5) 0.08507(19) 0.0407(15) Uani 1 1 d . U . . .
H20J H 0.9000 0.4202 0.0787 0.061 Uiso 1 1 calc R U . . .
H20K H 0.8766 0.2908 0.0640 0.061 Uiso 1 1 calc R U . . .
H20L H 0.9229 0.2890 0.0923 0.061 Uiso 1 1 calc R U . . .
C210 C 0.7722(3) 0.3222(6) 0.07690(19) 0.0484(17) Uani 1 1 d . U . . .
H21A H 0.7620 0.2355 0.0717 0.073 Uiso 1 1 calc R U . . .
H21B H 0.7940 0.3533 0.0572 0.073 Uiso 1 1 calc R U . . .
H21C H 0.7418 0.3752 0.0787 0.073 Uiso 1 1 calc R U . . .
C211 C 0.8608(2) 0.6820(4) 0.13305(18) 0.0342(10) Uani 1 1 d . U . . .
C212 C 0.8179(2) 0.6783(4) 0.10819(17) 0.0321(9) Uani 1 1 d . U . . .
C213 C 0.7734(2) 0.6689(5) 0.13071(18) 0.0308(9) Uani 1 1 d . U . . .
C214 C 0.7882(2) 0.6690(5) 0.16725(17) 0.0316(9) Uani 1 1 d . U . . .
C215 C 0.8426(2) 0.6743(5) 0.16898(19) 0.0349(10) Uani 1 1 d . U . . .
C216 C 0.9153(3) 0.6906(5) 0.1216(2) 0.059(2) Uani 1 1 d . U . . .
H21D H 0.9271 0.7776 0.1243 0.088 Uiso 1 1 calc R U . . .
H21E H 0.9185 0.6647 0.0961 0.088 Uiso 1 1 calc R U . . .
H21F H 0.9361 0.6354 0.1370 0.088 Uiso 1 1 calc R U . . .
C217 C 0.8198(3) 0.6857(5) 0.06878(18) 0.0461(15) Uani 1 1 d . U . . .
H21G H 0.7854 0.6754 0.0588 0.069 Uiso 1 1 calc R U . . .
H21H H 0.8419 0.6190 0.0594 0.069 Uiso 1 1 calc R U . . .
H21I H 0.8334 0.7678 0.0615 0.069 Uiso 1 1 calc R U . . .
C218 C 0.7198(2) 0.6629(5) 0.1161(2) 0.0438(16) Uani 1 1 d . U . . .
H21J H 0.7003 0.6000 0.1297 0.066 Uiso 1 1 calc R U . . .
H21K H 0.7206 0.6395 0.0903 0.066 Uiso 1 1 calc R U . . .
H21L H 0.7035 0.7453 0.1187 0.066 Uiso 1 1 calc R U . . .
C219 C 0.7525(3) 0.6639(6) 0.1989(2) 0.0487(17) Uani 1 1 d . U . . .
H21M H 0.7325 0.7417 0.1999 0.073 Uiso 1 1 calc R U . . .
H21N H 0.7721 0.6548 0.2215 0.073 Uiso 1 1 calc R U . . .
H21O H 0.7295 0.5920 0.1962 0.073 Uiso 1 1 calc R U . . .
C220 C 0.8741(3) 0.6754(6) 0.2037(2) 0.0545(19) Uani 1 1 d . U . . .
H22A H 0.8796 0.7624 0.2115 0.082 Uiso 1 1 calc R U . . .
H22B H 0.9071 0.6352 0.1991 0.082 Uiso 1 1 calc R U . . .
H22C H 0.8560 0.6292 0.2228 0.082 Uiso 1 1 calc R U . . .
Cl1 Cl 1.03954(9) 0.63236(15) 0.21765(6) 0.0627(6) Uani 1 1 d . U . . .
C31S C 1.0168(2) 0.4929(5) 0.23609(17) 0.0326(13) Uani 1 1 d . U . . .
C32S C 1.0354(3) 0.3810(5) 0.22097(17) 0.0338(14) Uani 1 1 d . U . . .
H32S H 1.0594 0.3814 0.2016 0.041 Uiso 1 1 calc R U . . .
C33S C 1.0171(2) 0.2690(5) 0.23570(16) 0.0329(14) Uani 1 1 d . U . . .
H33S H 1.0282 0.1911 0.2259 0.039 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5530(2) 1.1474(4) 0.0074(2) 0.0627(15) Uani 0.5 1 d . U P A -1
Cl3 Cl 0.4344(2) 1.1012(5) 0.0156(2) 0.0665(17) Uani 0.5 1 d . U P A -1
C41S C 0.5255(6) 1.0064(12) -0.0040(8) 0.036(3) Uani 0.5 1 d G U P A -1
C42S C 0.4735(6) 0.9850(14) -0.0005(9) 0.038(3) Uani 0.5 1 d G U P A -1
C43S C 0.4531(4) 0.8688(12) -0.0098(5) 0.046(4) Uani 0.5 1 d G U P A -1
H43S H 0.4176 0.8542 -0.0074 0.055 Uiso 0.5 1 calc R U P A -1
C44S C 0.4848(4) 0.7739(8) -0.0227(3) 0.041(2) Uani 0.5 1 d G U P A -1
H44S H 0.4709 0.6945 -0.0291 0.049 Uiso 0.5 1 calc R U P A -1
C45S C 0.5368(4) 0.7953(8) -0.0262(3) 0.043(3) Uani 0.5 1 d G U P A -1
H45S H 0.5584 0.7305 -0.0350 0.051 Uiso 0.5 1 calc R U P A -1
C46S C 0.5572(4) 0.9115(10) -0.0169(5) 0.029(3) Uani 0.5 1 d G U P A -1
H46S H 0.5927 0.9262 -0.0193 0.034 Uiso 0.5 1 calc R U P A -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
N1 C101 1.361(7) . ?
N1 C104 1.363(8) . ?
N2 C105 1.347(7) . ?
N2 C108 1.347(7) . ?
N3 C113 1.364(7) . ?
N3 C110 1.400(7) . ?
N4 C115 1.333(7) . ?
N4 C118 1.391(7) . ?
C101 C19 1.409(9) . ?
C101 C102 1.435(9) . ?
C102 C103 1.363(9) . ?
C103 C104 1.411(9) . ?
C104 C105 1.433(9) . ?
C105 C106 1.410(8) . ?
C106 C107 1.373(9) . ?
C107 C108 1.412(9) . ?
C108 C109 1.423(9) . ?
C109 C110 1.401(9) . ?
C109 C126 1.498(8) . ?
C110 C111 1.420(9) . ?
C111 C112 1.342(8) . ?
C112 C113 1.432(8) . ?
C113 C114 1.407(8) . ?
C114 C115 1.426(8) . ?
C114 C132 1.514(9) . ?
C115 C116 1.442(8) . ?
C116 C117 1.340(8) . ?
C117 C118 1.426(9) . ?
C118 C19 1.418(8) . ?
C19 C120 1.475(8) . ?
C120 C125 1.389(8) . ?
C120 C121 1.414(8) . ?
C121 C122 1.368(9) . ?
C122 C123 1.364(10) . ?
C123 C124 1.380(9) . ?
C124 C125 1.408(9) . ?
C126 C131 1.403(8) . ?
C126 C127 1.405(8) . ?
C127 C128 1.382(9) . ?
C128 C129 1.384(9) . ?
C129 C130 1.376(9) . ?
C130 C131 1.384(9) . ?
C132 C137 1.377(7) . ?
C132 C133 1.379(8) . ?
C133 C134 1.368(8) . ?
C134 C135 1.381(8) . ?
C135 C136 1.377(8) . ?
C136 C137 1.372(9) . ?
Cr C215 2.188(5) . ?
Cr C203 2.192(5) . ?
Cr C213 2.195(5) . ?
Cr C211 2.197(5) . ?
Cr C205 2.202(5) . ?
Cr C201 2.205(5) . ?
Cr C202 2.205(5) . ?
Cr C214 2.207(6) . ?
Cr C204 2.209(5) . ?
Cr C212 2.215(5) . ?
C201 C205 1.411(9) . ?
C201 C202 1.452(9) . ?
C201 C206 1.503(9) . ?
C202 C203 1.427(9) . ?
C202 C207 1.477(9) . ?
C203 C204 1.413(9) . ?
C203 C208 1.503(9) . ?
C204 C205 1.423(8) . ?
C204 C209 1.489(9) . ?
C205 C210 1.495(9) . ?
C211 C215 1.408(9) . ?
C211 C212 1.449(9) . ?
C211 C216 1.495(9) . ?
C212 C213 1.436(9) . ?
C212 C217 1.452(9) . ?
C213 C214 1.398(9) . ?
C213 C218 1.507(9) . ?
C214 C215 1.430(9) . ?
C214 C219 1.496(9) . ?
C215 C220 1.520(9) . ?
Cl1 C31S 1.737(6) . ?
C31S C31S 1.352(13) 2_755 ?
C31S C32S 1.402(8) . ?
C32S C33S 1.395(8) . ?
C33S C33S 1.382(12) 2_755 ?
Cl2 C41S 1.715(7) . ?
Cl3 C42S 1.712(8) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C101 N1 C104 109.2(5) . . ?
C105 N2 C108 111.5(5) . . ?
C113 N3 C110 108.2(5) . . ?
C115 N4 C118 109.6(5) . . ?
N1 C101 C19 120.2(5) . . ?
N1 C101 C102 107.1(5) . . ?
C19 C101 C102 132.7(5) . . ?
C103 C102 C101 107.9(6) . . ?
C102 C103 C104 107.1(6) . . ?
N1 C104 C103 108.7(5) . . ?
N1 C104 C105 115.1(5) . . ?
C103 C104 C105 136.2(6) . . ?
N2 C105 C106 106.9(5) . . ?
N2 C105 C104 114.8(5) . . ?
C106 C105 C104 138.3(6) . . ?
C107 C106 C105 107.3(5) . . ?
C106 C107 C108 107.9(6) . . ?
N2 C108 C107 106.4(5) . . ?
N2 C108 C109 118.8(5) . . ?
C107 C108 C109 134.7(6) . . ?
C110 C109 C108 122.8(5) . . ?
C110 C109 C126 119.5(5) . . ?
C108 C109 C126 117.6(5) . . ?
N3 C110 C109 123.8(5) . . ?
N3 C110 C111 107.5(5) . . ?
C109 C110 C111 128.8(5) . . ?
C112 C111 C110 108.1(5) . . ?
C111 C112 C113 108.5(5) . . ?
N3 C113 C114 125.7(6) . . ?
N3 C113 C112 107.7(5) . . ?
C114 C113 C112 126.6(5) . . ?
C113 C114 C115 126.8(6) . . ?
C113 C114 C132 116.4(5) . . ?
C115 C114 C132 116.7(5) . . ?
N4 C115 C114 125.5(5) . . ?
N4 C115 C116 107.8(5) . . ?
C114 C115 C116 126.7(5) . . ?
C117 C116 C115 107.7(6) . . ?
C116 C117 C118 108.3(6) . . ?
N4 C118 C19 124.3(5) . . ?
N4 C118 C117 106.5(5) . . ?
C19 C118 C117 129.0(5) . . ?
C101 C19 C118 121.0(5) . . ?
C101 C19 C120 120.1(5) . . ?
C118 C19 C120 118.8(5) . . ?
C125 C120 C121 118.3(6) . . ?
C125 C120 C19 122.1(5) . . ?
C121 C120 C19 119.6(5) . . ?
C122 C121 C120 119.9(6) . . ?
C123 C122 C121 121.4(7) . . ?
C122 C123 C124 120.8(7) . . ?
C123 C124 C125 118.6(6) . . ?
C120 C125 C124 121.0(6) . . ?
C131 C126 C127 117.7(5) . . ?
C131 C126 C109 121.1(5) . . ?
C127 C126 C109 121.2(5) . . ?
C128 C127 C126 120.8(6) . . ?
C127 C128 C129 120.7(6) . . ?
C130 C129 C128 119.0(6) . . ?
C129 C130 C131 121.2(6) . . ?
C130 C131 C126 120.6(5) . . ?
C137 C132 C133 118.0(6) . . ?
C137 C132 C114 119.7(5) . . ?
C133 C132 C114 122.2(5) . . ?
C134 C133 C132 120.9(5) . . ?
C133 C134 C135 120.8(6) . . ?
C136 C135 C134 118.7(6) . . ?
C137 C136 C135 120.2(5) . . ?
C136 C137 C132 121.4(6) . . ?
C215 Cr C203 115.2(2) . . ?
C215 Cr C213 63.2(2) . . ?
C203 Cr C213 176.5(3) . . ?
C215 Cr C211 37.4(2) . . ?
C203 Cr C211 117.7(2) . . ?
C213 Cr C211 63.1(2) . . ?
C215 Cr C205 178.4(2) . . ?
C203 Cr C205 63.2(2) . . ?
C213 Cr C205 118.5(2) . . ?
C211 Cr C205 142.7(3) . . ?
C215 Cr C201 142.5(3) . . ?
C203 Cr C201 63.2(2) . . ?
C213 Cr C201 115.9(2) . . ?
C211 Cr C201 179.0(2) . . ?
C205 Cr C201 37.4(2) . . ?
C215 Cr C202 115.3(2) . . ?
C203 Cr C202 37.9(2) . . ?
C213 Cr C202 139.3(2) . . ?
C211 Cr C202 142.4(2) . . ?
C205 Cr C202 63.6(2) . . ?
C201 Cr C202 38.5(2) . . ?
C215 Cr C214 38.0(2) . . ?
C203 Cr C214 139.8(2) . . ?
C213 Cr C214 37.0(2) . . ?
C211 Cr C214 62.6(2) . . ?
C205 Cr C214 143.4(2) . . ?
C201 Cr C214 116.8(2) . . ?
C202 Cr C214 114.6(2) . . ?
C215 Cr C204 140.9(2) . . ?
C203 Cr C204 37.5(2) . . ?
C213 Cr C204 145.7(2) . . ?
C211 Cr C204 118.1(2) . . ?
C205 Cr C204 37.7(2) . . ?
C201 Cr C204 62.6(2) . . ?
C202 Cr C204 63.1(2) . . ?
C214 Cr C204 177.2(2) . . ?
C215 Cr C212 63.8(2) . . ?
C203 Cr C212 144.8(2) . . ?
C213 Cr C212 38.0(2) . . ?
C211 Cr C212 38.3(2) . . ?
C205 Cr C212 117.3(2) . . ?
C201 Cr C212 140.8(2) . . ?
C202 Cr C212 177.3(2) . . ?
C214 Cr C212 63.0(2) . . ?
C204 Cr C212 119.3(2) . . ?
C205 C201 C202 108.5(5) . . ?
C205 C201 C206 125.3(6) . . ?
C202 C201 C206 126.2(6) . . ?
C205 C201 Cr 71.2(3) . . ?
C202 C201 Cr 70.8(3) . . ?
C206 C201 Cr 123.5(4) . . ?
C203 C202 C201 106.4(5) . . ?
C203 C202 C207 127.4(6) . . ?
C201 C202 C207 126.2(6) . . ?
C203 C202 Cr 70.6(3) . . ?
C201 C202 Cr 70.7(3) . . ?
C207 C202 Cr 125.0(4) . . ?
C204 C203 C202 108.8(5) . . ?
C204 C203 C208 126.4(6) . . ?
C202 C203 C208 124.8(6) . . ?
C204 C203 Cr 71.9(3) . . ?
C202 C203 Cr 71.6(3) . . ?
C208 C203 Cr 123.5(4) . . ?
C203 C204 C205 108.5(6) . . ?
C203 C204 C209 126.6(6) . . ?
C205 C204 C209 124.9(6) . . ?
C203 C204 Cr 70.6(3) . . ?
C205 C204 Cr 70.9(3) . . ?
C209 C204 Cr 124.5(3) . . ?
C201 C205 C204 107.9(6) . . ?
C201 C205 C210 126.2(6) . . ?
C204 C205 C210 125.9(6) . . ?
C201 C205 Cr 71.4(3) . . ?
C204 C205 Cr 71.5(3) . . ?
C210 C205 Cr 123.5(4) . . ?
C215 C211 C212 109.1(6) . . ?
C215 C211 C216 126.4(6) . . ?
C212 C211 C216 124.5(6) . . ?
C215 C211 Cr 71.0(3) . . ?
C212 C211 Cr 71.5(3) . . ?
C216 C211 Cr 123.0(4) . . ?
C213 C212 C211 105.6(5) . . ?
C213 C212 C217 127.4(6) . . ?
C211 C212 C217 126.9(6) . . ?
C213 C212 Cr 70.2(3) . . ?
C211 C212 Cr 70.2(3) . . ?
C217 C212 Cr 125.2(4) . . ?
C214 C213 C212 109.3(5) . . ?
C214 C213 C218 126.9(6) . . ?
C212 C213 C218 123.9(6) . . ?
C214 C213 Cr 72.0(3) . . ?
C212 C213 Cr 71.8(3) . . ?
C218 C213 Cr 123.5(4) . . ?
C213 C214 C215 108.5(6) . . ?
C213 C214 C219 125.1(6) . . ?
C215 C214 C219 126.3(6) . . ?
C213 C214 Cr 71.0(3) . . ?
C215 C214 Cr 70.3(3) . . ?
C219 C214 Cr 124.4(4) . . ?
C211 C215 C214 107.5(6) . . ?
C211 C215 C220 127.0(6) . . ?
C214 C215 C220 125.5(6) . . ?
C211 C215 Cr 71.6(3) . . ?
C214 C215 Cr 71.7(3) . . ?
C220 C215 Cr 123.5(4) . . ?
C31S C31S C32S 121.8(4) 2_755 . ?
C31S C31S Cl1 121.3(2) 2_755 . ?
C32S C31S Cl1 116.8(5) . . ?
C33S C32S C31S 116.8(6) . . ?
C33S C33S C32S 121.3(4) 2_755 . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl2 122.2(8) . . ?
C46S C41S Cl2 117.8(8) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl3 120.2(8) . . ?
C43S C42S Cl3 119.8(8) . . ?
C44S C43S C42S 120.0 . . ?
C45S C44S C43S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C45S C46S C41S 120.0 . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/hexane'
_chemical_compound_source        no
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_H2CorCryptNa
_database_code_depnum_ccdc_archive 'CCDC 1552215'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_date             2017-01-12

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'salt of deprotonated triphenylcorrole with cryptand sodium cations, o-dichlobenzene solvate'
_chemical_name_common            no
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C37 H25 N4, C18 H36 N2 O6 Na, 0.5(C6 H4 Cl2)'
_chemical_formula_sum            'C58 H63 Cl1 N6 Na1 O6'
_chemical_formula_weight         998.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0302(2)
_cell_length_b                   18.0323(3)
_cell_length_c                   21.3928(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.142(2)
_cell_angle_gamma                90
_cell_volume                     4997.69(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(1)

_cell_measurement_reflns_used    23554
_cell_measurement_theta_min      2.4480
_cell_measurement_theta_max      27.5350

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             2116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_T_min  0.95484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(1)
_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 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            55350
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.926
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11012
_reflns_number_gt                9172
_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    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_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)+(0.0652P)²+3.4754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11012
_refine_ls_number_parameters     674
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.028
_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
N11 N 0.92739(11) 0.57812(8) 0.28347(7) 0.0208(3) Uani 1 1 d . U . . .
N12 N 0.74367(11) 0.52733(8) 0.28071(7) 0.0235(3) Uani 1 1 d . U . . .
N13 N 0.76203(10) 0.43624(8) 0.18797(7) 0.0205(3) Uani 1 1 d . U . . .
N14 N 0.97142(11) 0.50118(7) 0.18679(6) 0.0194(3) Uani 1 1 d . U . . .
C101 C 1.02336(12) 0.60841(9) 0.28819(7) 0.0203(3) Uani 1 1 d . U . . .
C102 C 1.02641(13) 0.66339(9) 0.33641(8) 0.0227(3) Uani 1 1 d . U . . .
H102 H 1.0833 0.6945 0.3499 0.027 Uiso 1 1 calc R U . . .
C103 C 0.93150(13) 0.66314(9) 0.36002(7) 0.0225(3) Uani 1 1 d . U . . .
H103 H 0.9114 0.6938 0.3927 0.027 Uiso 1 1 calc R U . . .
C104 C 0.87015(12) 0.60868(9) 0.32622(7) 0.0207(3) Uani 1 1 d . U . . .
C105 C 0.76849(12) 0.57935(9) 0.32536(8) 0.0218(3) Uani 1 1 d . U . . .
C106 C 0.68319(13) 0.58849(9) 0.36113(8) 0.0247(3) Uani 1 1 d . U . . .
H106 H 0.6790 0.6220 0.3951 0.030 Uiso 1 1 calc R U . . .
C107 C 0.60798(13) 0.53950(9) 0.33708(8) 0.0256(3) Uani 1 1 d . U . . .
H107 H 0.5422 0.5327 0.3516 0.031 Uiso 1 1 calc R U . . .
C108 C 0.64718(12) 0.50071(9) 0.28620(8) 0.0228(3) Uani 1 1 d . U . . .
C109 C 0.60767(12) 0.44259(9) 0.24618(8) 0.0226(3) Uani 1 1 d . U . . .
C110 C 0.66356(12) 0.41380(9) 0.19866(8) 0.0215(3) Uani 1 1 d . U . . .
C111 C 0.63195(13) 0.35897(9) 0.15224(8) 0.0236(3) Uani 1 1 d . U . . .
H111 H 0.5679 0.3334 0.1480 0.028 Uiso 1 1 calc R U . . .
C112 C 0.71015(12) 0.34985(9) 0.11508(8) 0.0227(3) Uani 1 1 d . U . . .
H112 H 0.7097 0.3171 0.0803 0.027 Uiso 1 1 calc R U . . .
C113 C 0.79320(12) 0.39853(9) 0.13795(7) 0.0202(3) Uani 1 1 d . U . . .
C114 C 0.89022(12) 0.40551(9) 0.11452(7) 0.0198(3) Uani 1 1 d . U . . .
C115 C 0.97298(12) 0.45119(9) 0.13914(7) 0.0193(3) Uani 1 1 d . U . . .
C116 C 1.07626(12) 0.44930(9) 0.12033(8) 0.0230(3) Uani 1 1 d . U . . .
H116 H 1.0990 0.4199 0.0876 0.028 Uiso 1 1 calc R U . . .
C117 C 1.13502(13) 0.49724(9) 0.15804(8) 0.0234(3) Uani 1 1 d . U . . .
H117 H 1.2065 0.5067 0.1569 0.028 Uiso 1 1 calc R U . . .
C118 C 1.06934(12) 0.53106(9) 0.20004(7) 0.0199(3) Uani 1 1 d . U . . .
C119 C 1.09669(12) 0.58308(8) 0.24833(7) 0.0196(3) Uani 1 1 d . U . . .
C120 C 0.50712(13) 0.40759(9) 0.25615(9) 0.0259(3) Uani 1 1 d . U . . .
C121 C 0.41649(13) 0.44880(10) 0.25627(10) 0.0313(4) Uani 1 1 d . U . . .
H121 H 0.4178 0.5008 0.2495 0.047 Uiso 1 1 calc R U . . .
C122 C 0.32412(15) 0.41422(12) 0.26621(11) 0.0407(5) Uani 1 1 d . U . . .
H122 H 0.2630 0.4428 0.2667 0.061 Uiso 1 1 calc R U . . .
C123 C 0.32100(16) 0.33812(12) 0.27541(12) 0.0451(5) Uani 1 1 d . U . . .
H123 H 0.2574 0.3144 0.2809 0.068 Uiso 1 1 calc R U . . .
C124 C 0.41079(16) 0.29671(11) 0.27659(11) 0.0415(5) Uani 1 1 d . U . . .
H124 H 0.4092 0.2448 0.2839 0.062 Uiso 1 1 calc R U . . .
C125 C 0.50286(15) 0.33112(10) 0.26712(10) 0.0344(4) Uani 1 1 d . U . . .
H125 H 0.5641 0.3024 0.2681 0.052 Uiso 1 1 calc R U . . .
C126 C 0.90962(12) 0.35847(9) 0.05955(7) 0.0216(3) Uani 1 1 d . U . . .
C127 C 0.91969(13) 0.28172(10) 0.06520(8) 0.0258(3) Uani 1 1 d . U . . .
H127 H 0.9120 0.2586 0.1043 0.039 Uiso 1 1 calc R U . . .
C128 C 0.94082(14) 0.23857(11) 0.01429(9) 0.0313(4) Uani 1 1 d . U . . .
H128 H 0.9473 0.1863 0.0187 0.047 Uiso 1 1 calc R U . . .
C129 C 0.95252(14) 0.27198(12) -0.04332(9) 0.0333(4) Uani 1 1 d . U . . .
H129 H 0.9671 0.2426 -0.0781 0.050 Uiso 1 1 calc R U . . .
C130 C 0.94282(14) 0.34781(12) -0.04954(8) 0.0319(4) Uani 1 1 d . U . . .
H130 H 0.9509 0.3707 -0.0887 0.048 Uiso 1 1 calc R U . . .
C131 C 0.92124(13) 0.39099(10) 0.00133(8) 0.0270(3) Uani 1 1 d . U . . .
H131 H 0.9143 0.4432 -0.0035 0.040 Uiso 1 1 calc R U . . .
C132 C 1.20477(12) 0.60908(9) 0.26137(7) 0.0201(3) Uani 1 1 d . U . . .
C133 C 1.26135(12) 0.63702(9) 0.21455(8) 0.0224(3) Uani 1 1 d . U . . .
H133 H 1.2301 0.6397 0.1724 0.034 Uiso 1 1 calc R U . . .
C134 C 1.36270(13) 0.66095(9) 0.22885(8) 0.0245(3) Uani 1 1 d . U . . .
H134 H 1.4005 0.6785 0.1963 0.037 Uiso 1 1 calc R U . . .
C135 C 1.40863(13) 0.65933(10) 0.29008(8) 0.0266(3) Uani 1 1 d . U . . .
H135 H 1.4771 0.6770 0.2999 0.040 Uiso 1 1 calc R U . . .
C136 C 1.35413(13) 0.63178(10) 0.33702(8) 0.0269(3) Uani 1 1 d . U . . .
H136 H 1.3854 0.6303 0.3792 0.040 Uiso 1 1 calc R U . . .
C137 C 1.25413(13) 0.60628(9) 0.32277(8) 0.0235(3) Uani 1 1 d . U . . .
H137 H 1.2182 0.5865 0.3554 0.035 Uiso 1 1 calc R U . . .
Na Na 0.58639(5) 0.74876(3) 0.08526(3) 0.02046(14) Uani 1 1 d . U . . .
N21 N 0.68153(11) 0.61139(8) 0.06013(6) 0.0232(3) Uani 1 1 d . U . . .
N22 N 0.49550(11) 0.88173(8) 0.10857(7) 0.0248(3) Uani 1 1 d . U . . .
O1 O 0.47821(9) 0.64058(6) 0.09981(5) 0.0241(2) Uani 1 1 d . U . . .
O2 O 0.40346(9) 0.76117(7) 0.02861(5) 0.0256(2) Uani 1 1 d . U . . .
O3 O 0.74804(9) 0.72741(6) 0.15182(5) 0.0243(2) Uani 1 1 d . U . . .
O4 O 0.56544(9) 0.76948(6) 0.20099(5) 0.0232(2) Uani 1 1 d . U . . .
O5 O 0.63030(9) 0.73197(7) -0.02753(6) 0.0265(2) Uani 1 1 d . U . . .
O6 O 0.68464(10) 0.85569(7) 0.04968(6) 0.0312(3) Uani 1 1 d . U . . .
C201 C 0.60307(14) 0.55363(9) 0.06344(9) 0.0275(3) Uani 1 1 d . U . . .
H20A H 0.6375 0.5056 0.0739 0.033 Uiso 1 1 calc R U . . .
H20B H 0.5624 0.5486 0.0218 0.033 Uiso 1 1 calc R U . . .
C202 C 0.53099(14) 0.57177(10) 0.11259(8) 0.0282(4) Uani 1 1 d . U . . .
H20C H 0.4796 0.5315 0.1138 0.034 Uiso 1 1 calc R U . . .
H20D H 0.5713 0.5744 0.1545 0.034 Uiso 1 1 calc R U . . .
C203 C 0.38681(13) 0.63535(10) 0.05717(8) 0.0286(4) Uani 1 1 d . U . . .
H20E H 0.3398 0.5976 0.0720 0.034 Uiso 1 1 calc R U . . .
H20F H 0.4042 0.6206 0.0150 0.034 Uiso 1 1 calc R U . . .
C204 C 0.33574(13) 0.70996(10) 0.05405(8) 0.0279(3) Uani 1 1 d . U . . .
H20G H 0.2692 0.7076 0.0270 0.033 Uiso 1 1 calc R U . . .
H20H H 0.3219 0.7259 0.0966 0.033 Uiso 1 1 calc R U . . .
C205 C 0.36448(15) 0.83522(10) 0.02499(9) 0.0310(4) Uani 1 1 d . U . . .
H20I H 0.2891 0.8337 0.0124 0.037 Uiso 1 1 calc R U . . .
H20J H 0.3968 0.8624 -0.0080 0.037 Uiso 1 1 calc R U . . .
C206 C 0.38480(14) 0.87691(10) 0.08650(9) 0.0308(4) Uani 1 1 d . U . . .
H20K H 0.3562 0.9276 0.0810 0.037 Uiso 1 1 calc R U . . .
H20L H 0.3486 0.8516 0.1189 0.037 Uiso 1 1 calc R U . . .
C207 C 0.76785(13) 0.60237(10) 0.10989(8) 0.0273(3) Uani 1 1 d . U . . .
H20M H 0.8200 0.5687 0.0949 0.033 Uiso 1 1 calc R U . . .
H20N H 0.7421 0.5795 0.1473 0.033 Uiso 1 1 calc R U . . .
C208 C 0.81807(13) 0.67625(10) 0.12827(8) 0.0272(3) Uani 1 1 d . U . . .
H20O H 0.8768 0.6678 0.1608 0.033 Uiso 1 1 calc R U . . .
H20P H 0.8457 0.6982 0.0911 0.033 Uiso 1 1 calc R U . . .
C209 C 0.73104(14) 0.71369(10) 0.21569(8) 0.0271(3) Uani 1 1 d . U . . .
H20Q H 0.7977 0.7125 0.2426 0.033 Uiso 1 1 calc R U . . .
H20R H 0.6963 0.6652 0.2192 0.033 Uiso 1 1 calc R U . . .
C210 C 0.66484(13) 0.77455(10) 0.23613(8) 0.0271(3) Uani 1 1 d . U . . .
H21A H 0.6581 0.7699 0.2816 0.033 Uiso 1 1 calc R U . . .
H21B H 0.6965 0.8232 0.2287 0.033 Uiso 1 1 calc R U . . .
C211 C 0.49751(13) 0.82787(10) 0.21501(8) 0.0264(3) Uani 1 1 d . U . . .
H21C H 0.5105 0.8403 0.2602 0.032 Uiso 1 1 calc R U . . .
H21D H 0.4253 0.8104 0.2067 0.032 Uiso 1 1 calc R U . . .
C212 C 0.51084(14) 0.89672(10) 0.17676(8) 0.0272(3) Uani 1 1 d . U . . .
H21E H 0.4606 0.9347 0.1873 0.033 Uiso 1 1 calc R U . . .
H21F H 0.5811 0.9169 0.1879 0.033 Uiso 1 1 calc R U . . .
C213 C 0.71799(14) 0.61434(10) -0.00238(8) 0.0280(4) Uani 1 1 d . U . . .
H21G H 0.7246 0.5632 -0.0184 0.034 Uiso 1 1 calc R U . . .
H21H H 0.7871 0.6377 0.0009 0.034 Uiso 1 1 calc R U . . .
C214 C 0.64453(15) 0.65804(10) -0.04839(8) 0.0292(4) Uani 1 1 d . U . . .
H21I H 0.6721 0.6594 -0.0897 0.035 Uiso 1 1 calc R U . . .
H21J H 0.5769 0.6325 -0.0540 0.035 Uiso 1 1 calc R U . . .
C215 C 0.71329(15) 0.78060(11) -0.03696(8) 0.0315(4) Uani 1 1 d . U . . .
H21K H 0.7257 0.7810 -0.0818 0.038 Uiso 1 1 calc R U . . .
H21L H 0.7773 0.7642 -0.0116 0.038 Uiso 1 1 calc R U . . .
C216 C 0.68301(17) 0.85646(11) -0.01691(9) 0.0357(4) Uani 1 1 d . U . . .
H21M H 0.7321 0.8939 -0.0298 0.043 Uiso 1 1 calc R U . . .
H21N H 0.6130 0.8690 -0.0367 0.043 Uiso 1 1 calc R U . . .
C217 C 0.66068(16) 0.92565(11) 0.07643(9) 0.0364(4) Uani 1 1 d . U . . .
H21O H 0.6918 0.9659 0.0532 0.044 Uiso 1 1 calc R U . . .
H21P H 0.6919 0.9275 0.1207 0.044 Uiso 1 1 calc R U . . .
C218 C 0.54645(16) 0.93894(10) 0.07439(9) 0.0336(4) Uani 1 1 d . U . . .
H21Q H 0.5345 0.9880 0.0930 0.040 Uiso 1 1 calc R U . . .
H21R H 0.5156 0.9397 0.0300 0.040 Uiso 1 1 calc R U . . .
H1 H 0.910(3) 0.546(2) 0.258(2) 0.040 Uiso 0.58(2) 1 d . U P A 1
H2 H 0.778(4) 0.512(3) 0.260(3) 0.040 Uiso 0.42(2) 1 d . U P A 2
H3 H 0.791(3) 0.465(2) 0.208(2) 0.040 Uiso 0.58(2) 1 d . U P A 1
H4 H 0.926(4) 0.512(3) 0.206(3) 0.040 Uiso 0.42(2) 1 d . U P A 2
Cl1 Cl 0.92305(9) 0.91299(6) 0.05223(6) 0.0452(3) Uani 0.5 1 d . U P B -1
Cl2 Cl 1.15066(9) 0.96507(7) 0.04600(7) 0.0532(3) Uani 0.5 1 d . U P B -1
C1S C 0.9522(4) 0.9843(4) 0.0048(4) 0.0335(13) Uani 0.5 1 d G U P B -1
C2S C 1.0536(3) 1.0062(4) 0.0007(4) 0.0357(15) Uani 0.5 1 d G U P B -1
C3S C 1.0750(2) 1.0608(2) -0.0418(2) 0.0452(3) Uani 0.5 1 d G U P B -1
H3S H 1.1442 1.0757 -0.0446 0.068 Uiso 0.5 1 calc R U P B -1
C4S C 0.9949(3) 1.09365(17) -0.08033(15) 0.0458(8) Uani 0.5 1 d G U P B -1
H4S H 1.0095 1.1310 -0.1094 0.069 Uiso 0.5 1 calc R U P B -1
C5S C 0.8936(2) 1.07183(19) -0.07627(15) 0.0459(8) Uani 0.5 1 d G U P B -1
H5S H 0.8389 1.0943 -0.1026 0.069 Uiso 0.5 1 calc R U P B -1
C6S C 0.8722(3) 1.0172(3) -0.0337(2) 0.0532(3) Uani 0.5 1 d G U P B -1
H6S H 0.8029 1.0023 -0.0309 0.080 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N11 C104 1.357(2) . ?
N11 C101 1.358(2) . ?
N12 C105 1.353(2) . ?
N12 C108 1.363(2) . ?
N13 C113 1.366(2) . ?
N13 C110 1.387(2) . ?
N14 C115 1.362(2) . ?
N14 C118 1.386(2) . ?
C101 C119 1.422(2) . ?
C101 C102 1.428(2) . ?
C102 C103 1.385(2) . ?
C103 C104 1.415(2) . ?
C104 C105 1.425(2) . ?
C105 C106 1.425(2) . ?
C106 C107 1.378(2) . ?
C107 C108 1.433(2) . ?
C108 C109 1.415(2) . ?
C109 C110 1.411(2) . ?
C109 C120 1.490(2) . ?
C110 C111 1.430(2) . ?
C111 C112 1.368(2) . ?
C112 C113 1.438(2) . ?
C113 C114 1.415(2) . ?
C114 C115 1.413(2) . ?
C114 C126 1.493(2) . ?
C115 C116 1.446(2) . ?
C116 C117 1.361(2) . ?
C117 C118 1.441(2) . ?
C118 C119 1.413(2) . ?
C119 C132 1.482(2) . ?
C120 C121 1.396(2) . ?
C120 C125 1.401(2) . ?
C121 C122 1.392(3) . ?
C122 C123 1.388(3) . ?
C123 C124 1.386(3) . ?
C124 C125 1.385(3) . ?
C126 C127 1.394(2) . ?
C126 C131 1.399(2) . ?
C127 C128 1.390(2) . ?
C128 C129 1.395(3) . ?
C129 C130 1.379(3) . ?
C130 C131 1.391(3) . ?
C132 C133 1.399(2) . ?
C132 C137 1.400(2) . ?
C133 C134 1.392(2) . ?
C134 C135 1.381(2) . ?
C135 C136 1.383(3) . ?
C136 C137 1.385(2) . ?
Na O3 2.4434(13) . ?
Na O1 2.4461(13) . ?
Na O6 2.4788(14) . ?
Na O4 2.5471(13) . ?
Na O5 2.5568(13) . ?
Na O2 2.5656(13) . ?
Na N22 2.7434(15) . ?
Na N21 2.8469(15) . ?
N21 C201 1.466(2) . ?
N21 C213 1.467(2) . ?
N21 C207 1.473(2) . ?
N22 C218 1.464(2) . ?
N22 C206 1.472(2) . ?
N22 C212 1.476(2) . ?
O1 C203 1.424(2) . ?
O1 C202 1.431(2) . ?
O2 C204 1.425(2) . ?
O2 C205 1.428(2) . ?
O3 C208 1.427(2) . ?
O3 C209 1.429(2) . ?
O4 C211 1.428(2) . ?
O4 C210 1.429(2) . ?
O5 C215 1.423(2) . ?
O5 C214 1.424(2) . ?
O6 C216 1.422(2) . ?
O6 C217 1.433(2) . ?
C201 C202 1.519(3) . ?
C203 C204 1.499(3) . ?
C205 C206 1.514(2) . ?
C207 C208 1.517(2) . ?
C209 C210 1.490(3) . ?
C211 C212 1.507(2) . ?
C213 C214 1.518(2) . ?
C215 C216 1.499(3) . ?
C217 C218 1.504(3) . ?
Cl1 C1S 1.707(3) . ?
Cl2 C2S 1.681(3) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C104 N11 C101 110.77(14) . . ?
C105 N12 C108 109.66(14) . . ?
C113 N13 C110 109.98(14) . . ?
C115 N14 C118 108.86(13) . . ?
N11 C101 C119 119.90(14) . . ?
N11 C101 C102 106.67(14) . . ?
C119 C101 C102 133.42(15) . . ?
C103 C102 C101 107.71(14) . . ?
C102 C103 C104 107.07(14) . . ?
N11 C104 C103 107.76(14) . . ?
N11 C104 C105 114.70(15) . . ?
C103 C104 C105 137.55(15) . . ?
N12 C105 C106 108.55(15) . . ?
N12 C105 C104 114.72(14) . . ?
C106 C105 C104 136.70(16) . . ?
C107 C106 C105 106.85(15) . . ?
C106 C107 C108 107.43(14) . . ?
N12 C108 C109 119.21(15) . . ?
N12 C108 C107 107.50(15) . . ?
C109 C108 C107 133.23(15) . . ?
C110 C109 C108 121.74(15) . . ?
C110 C109 C120 118.47(15) . . ?
C108 C109 C120 119.71(15) . . ?
N13 C110 C109 124.68(15) . . ?
N13 C110 C111 106.85(14) . . ?
C109 C110 C111 128.45(15) . . ?
C112 C111 C110 108.03(14) . . ?
C111 C112 C113 108.00(15) . . ?
N13 C113 C114 125.83(15) . . ?
N13 C113 C112 107.13(14) . . ?
C114 C113 C112 127.03(15) . . ?
C115 C114 C113 126.51(15) . . ?
C115 C114 C126 115.97(14) . . ?
C113 C114 C126 117.49(14) . . ?
N14 C115 C114 126.34(14) . . ?
N14 C115 C116 108.21(14) . . ?
C114 C115 C116 125.34(14) . . ?
C117 C116 C115 107.55(14) . . ?
C116 C117 C118 107.72(14) . . ?
N14 C118 C119 124.22(14) . . ?
N14 C118 C117 107.64(14) . . ?
C119 C118 C117 128.09(15) . . ?
C118 C119 C101 121.24(14) . . ?
C118 C119 C132 120.53(14) . . ?
C101 C119 C132 118.12(14) . . ?
C121 C120 C125 118.37(16) . . ?
C121 C120 C109 122.13(15) . . ?
C125 C120 C109 119.48(15) . . ?
C122 C121 C120 120.49(17) . . ?
C123 C122 C121 120.24(18) . . ?
C124 C123 C122 119.86(18) . . ?
C125 C124 C123 119.93(18) . . ?
C124 C125 C120 121.06(17) . . ?
C127 C126 C131 118.36(16) . . ?
C127 C126 C114 121.19(14) . . ?
C131 C126 C114 120.42(15) . . ?
C128 C127 C126 120.83(16) . . ?
C127 C128 C129 120.01(18) . . ?
C130 C129 C128 119.76(17) . . ?
C129 C130 C131 120.25(17) . . ?
C130 C131 C126 120.79(17) . . ?
C133 C132 C137 117.40(15) . . ?
C133 C132 C119 122.81(14) . . ?
C137 C132 C119 119.80(14) . . ?
C134 C133 C132 120.96(15) . . ?
C135 C134 C133 120.44(16) . . ?
C134 C135 C136 119.49(16) . . ?
C135 C136 C137 120.26(16) . . ?
C136 C137 C132 121.42(16) . . ?
O3 Na O1 105.83(4) . . ?
O3 Na O6 81.96(4) . . ?
O1 Na O6 169.42(5) . . ?
O3 Na O4 68.41(4) . . ?
O1 Na O4 82.54(4) . . ?
O6 Na O4 107.28(4) . . ?
O3 Na O5 105.38(4) . . ?
O1 Na O5 102.46(4) . . ?
O6 Na O5 68.11(4) . . ?
O4 Na O5 173.10(5) . . ?
O3 Na O2 171.27(5) . . ?
O1 Na O2 67.09(4) . . ?
O6 Na O2 105.75(5) . . ?
O4 Na O2 104.81(4) . . ?
O5 Na O2 81.66(4) . . ?
O3 Na N22 113.19(5) . . ?
O1 Na N22 114.08(5) . . ?
O6 Na N22 67.87(5) . . ?
O4 Na N22 66.54(4) . . ?
O5 Na N22 114.81(4) . . ?
O2 Na N22 67.19(4) . . ?
O3 Na N21 66.88(4) . . ?
O1 Na N21 66.33(4) . . ?
O6 Na N21 111.66(5) . . ?
O4 Na N21 113.91(4) . . ?
O5 Na N21 64.71(4) . . ?
O2 Na N21 112.83(4) . . ?
N22 Na N21 179.47(5) . . ?
C201 N21 C213 111.41(14) . . ?
C201 N21 C207 111.66(13) . . ?
C213 N21 C207 111.48(14) . . ?
C201 N21 Na 106.80(10) . . ?
C213 N21 Na 109.31(10) . . ?
C207 N21 Na 105.90(10) . . ?
C218 N22 C206 111.27(15) . . ?
C218 N22 C212 110.11(14) . . ?
C206 N22 C212 110.63(14) . . ?
C218 N22 Na 107.30(11) . . ?
C206 N22 Na 108.51(10) . . ?
C212 N22 Na 108.92(10) . . ?
C203 O1 C202 114.65(13) . . ?
C203 O1 Na 115.16(10) . . ?
C202 O1 Na 116.37(10) . . ?
C204 O2 C205 113.30(13) . . ?
C204 O2 Na 110.19(10) . . ?
C205 O2 Na 114.48(10) . . ?
C208 O3 C209 113.33(13) . . ?
C208 O3 Na 116.11(9) . . ?
C209 O3 Na 111.86(9) . . ?
C211 O4 C210 112.93(12) . . ?
C211 O4 Na 116.47(9) . . ?
C210 O4 Na 109.59(9) . . ?
C215 O5 C214 113.95(14) . . ?
C215 O5 Na 108.11(10) . . ?
C214 O5 Na 117.15(10) . . ?
C216 O6 C217 114.24(14) . . ?
C216 O6 Na 111.24(11) . . ?
C217 O6 Na 114.85(10) . . ?
N21 C201 C202 111.50(14) . . ?
O1 C202 C201 112.00(14) . . ?
O1 C203 C204 107.82(14) . . ?
O2 C204 C203 107.97(13) . . ?
O2 C205 C206 112.90(14) . . ?
N22 C206 C205 112.48(15) . . ?
N21 C207 C208 111.41(14) . . ?
O3 C208 C207 112.63(14) . . ?
O3 C209 C210 107.87(14) . . ?
O4 C210 C209 108.60(13) . . ?
O4 C211 C212 112.54(14) . . ?
N22 C212 C211 111.99(14) . . ?
N21 C213 C214 111.51(14) . . ?
O5 C214 C213 112.14(14) . . ?
O5 C215 C216 107.12(15) . . ?
O6 C216 C215 107.55(15) . . ?
O6 C217 C218 112.70(15) . . ?
N22 C218 C217 111.94(16) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 121.6(3) . . ?
C6S C1S Cl1 118.2(3) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 119.9(3) . . ?
C1S C2S Cl2 120.1(3) . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlobenzene/hexane'
_chemical_compound_source        no
