# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Sncl2PcCrypt221Na
_database_code_depnum_ccdc_archive 'CCDC 1529831'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            no
_chemical_name_systematic        
'Salt of tin(IV) dichloride phthalocyanine with cryptand[2,2,1](Na+) cations, dichlorobenzene solvate'
_chemical_formula_moiety         
'C32 H16 Cl2 N8 Sn, C6 H4 Cl2, C16 H32 N2 Na O5'
_chemical_formula_sum            'C54 H52 Cl4 N10 Na O5 Sn'
_chemical_formula_weight         1204.53
_chemical_absolute_configuration ?
_chemical_melting_point          'not measured'
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'
Na Na 0.0362 0.0249 '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'
Sn Sn -0.6537 1.4246 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.97961(16)
_cell_length_b                   25.3617(6)
_cell_length_c                   10.5814(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.6162(16)
_cell_angle_gamma                90
_cell_volume                     2669.46(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19971
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.1650
_cell_measurement_theta_min      2.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.875
_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    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1230
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 -5 0.0616
-1 0 5 0.0779
5 -1 1 0.1128
-5 4 5 0.1056
-4 -5 1 0.1466
0 1 0 0.0639
0 -1 0 0.0557
-2 5 0 0.0911

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38755
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.606
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  73.00   1.00   50.00    --  -14.78 178.00-120.00   37
  2  ω   -100.00 -59.00   1.00   50.00    --  -14.78-178.00 -60.00   41
  3  ω    -56.00  51.00   1.00   50.00    --   16.81 -37.00-150.00  107
  4  ω    -62.00  44.00   1.00   50.00    --   16.81 -37.00 120.00  106
  5  ω     -6.00  55.00   1.00   50.00    --   16.81 -77.00 -30.00   61
  6  ω    -84.00 -29.00   1.00   50.00    --  -14.78 140.00  25.00   55
  7  ω    -56.00  30.00   1.00   50.00    --   16.81  19.00-120.00   86
  8  ω     75.00 101.00   1.00   50.00    --   16.81  19.00-120.00   26
  9  ω    -15.00 100.00   1.00   50.00    --   16.81  37.00 -90.00  115
 10  ω    -18.00  25.00   1.00   50.00    --   16.81  57.00  30.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9067
_reflns_number_total             10865
_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         2.067
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10865
_refine_ls_number_restraints     654
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.083
_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)+(0.1483P)²+8.7760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2445
_refine_special_details          
'Refined as a 2-component inversion twin., Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(11)
 0.47(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained planarity
 C1S, Cl, C2S, C3S, Cl2A, C6S, C4S, C5S
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
Uanis(C1S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C6S) \\sim Ueq, Uanis(C3S)
\\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C4S) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O201) \\sim Ueq, Uanis(O202) \\sim Ueq, Uanis(O204) \\sim Ueq,
Uanis(O205) \\sim Ueq, Uanis(O203) \\sim Ueq, Uanis(N201) \\sim Ueq,
Uanis(N202) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C212) \\sim Ueq,
Uanis(C213) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq,
Uanis(C209) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C205) \\sim Ueq,
Uanis(C211) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(C216) \\sim Ueq, Uanis(C204) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Free rotating group:
 Na21(O203,O202,O204,O205,O201,N202,N201,C210,C209,C208,C207,C206,C205,C211,
 C212,C213,C214,C215,C216,C204,C203,C202,C201)
5.b Secondary CH2 refined with riding coordinates:
 C210(H21A,H21B), C209(H20A,H20B), C208(H20C,H20D), C207(H20E,H20F), C206(H20G,
 H20H), C205(H20I,H20J), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H),
 C214(H21I,H21J), C215(H21K,H21L), C216(H21M,H21N), C204(H20K,H20L), C203(H20M,
 H20N), C202(H20O,H20P), C201(H20Q,H20R)
5.c Aromatic/amide H refined with riding coordinates:
 C124(H124), C123(H123), C122(H122), C121(H121), C117(H117), C118(H118),
 C119(H119), C120(H120), C128(H128), C125(H125), C126(H126), C127(H127),
 C129(H129), C130(H130), C131(H131), C132(H132), C3S(H3S), C4S(H4S), C5S(H5S),
 C6S(H6S)
5.d Fitted hexagon refined as free rotating group:
 C107(C124,C123,C122,C121,C106), C128(C111,C110,C125,C126,C127), C1S(C2S,C3S,
 C4S,C5S,C6S)
;
_atom_sites_solution_hydrogens   geom
_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
Sn Sn 0.99978(12) 0.02212(15) 1.00009(12) 0.0368(2) Uani 1 1 d . U . . .
Cl0A Cl 1.0654(5) 0.10866(19) 0.9118(5) 0.0517(12) Uani 1 1 d . U . . .
Cl1A Cl 0.9303(5) -0.06368(18) 1.0871(5) 0.0493(11) Uani 1 1 d . U . . .
N101 N 1.0881(15) 0.0433(6) 1.1723(13) 0.040(2) Uani 1 1 d . U . . .
N102 N 1.1743(14) -0.0124(5) 0.9594(14) 0.036(2) Uani 1 1 d . U . . .
N103 N 0.9195(13) 0.0022(5) 0.8190(13) 0.035(2) Uani 1 1 d . U . . .
N104 N 0.8169(13) 0.0542(6) 1.0404(15) 0.038(2) Uani 1 1 d . U . . .
N105 N 1.1162(15) -0.0406(5) 0.7481(13) 0.035(2) Uani 1 1 d . U . . .
N106 N 0.6977(13) 0.0448(5) 0.8379(14) 0.037(2) Uani 1 1 d . U . . .
N107 N 0.8889(15) 0.0813(5) 1.2641(14) 0.040(2) Uani 1 1 d . U . . .
N108 N 1.3057(14) 0.0029(5) 1.1679(14) 0.037(2) Uani 1 1 d . U . . .
C101 C 1.2944(17) -0.0155(7) 1.0437(17) 0.037(2) Uani 1 1 d . U . . .
C102 C 1.3930(16) -0.0409(6) 0.9783(14) 0.041(2) Uani 1 1 d . U . . .
C103 C 1.3360(13) -0.0542(6) 0.8561(14) 0.040(2) Uani 1 1 d . U . . .
C104 C 1.2067(15) -0.0336(7) 0.8462(16) 0.0363(19) Uani 1 1 d . U . . .
C105 C 0.9839(17) -0.0200(7) 0.7299(16) 0.0361(19) Uani 1 1 d . U . . .
C107 C 0.7763(10) 0.0034(5) 0.6458(8) 0.039(2) Uani 1 1 d . U . . .
C124 C 0.6782(9) 0.0137(5) 0.5482(11) 0.045(2) Uani 1 1 d G U . . .
H124 H 0.597739 0.031374 0.565567 0.054 Uiso 1 1 calc R . . . .
C123 C 0.6979(11) -0.0017(5) 0.4250(9) 0.051(3) Uani 1 1 d G U . . .
H123 H 0.630828 0.005336 0.358217 0.061 Uiso 1 1 calc R . . . .
C122 C 0.8156(12) -0.0275(5) 0.3995(8) 0.053(3) Uani 1 1 d G U . . .
H122 H 0.829005 -0.038101 0.315318 0.063 Uiso 1 1 calc R . . . .
C121 C 0.9136(10) -0.0379(5) 0.4972(10) 0.047(2) Uani 1 1 d G U . . .
H121 H 0.994093 -0.055500 0.479768 0.056 Uiso 1 1 calc R . . . .
C106 C 0.8940(9) -0.0224(5) 0.6204(9) 0.040(2) Uani 1 1 d G U . . .
C108 C 0.7911(14) 0.0178(10) 0.7751(14) 0.0362(19) Uani 1 1 d . U . . .
C109 C 0.7115(16) 0.0574(7) 0.9559(18) 0.0374(19) Uani 1 1 d . U . . .
C112 C 0.8068(15) 0.0794(7) 1.1557(18) 0.038(2) Uani 1 1 d . U . . .
C113 C 1.0097(19) 0.0670(7) 1.2668(17) 0.041(2) Uani 1 1 d . U . . .
C114 C 1.0944(14) 0.0645(6) 1.3869(13) 0.040(2) Uani 1 1 d . U . . .
C115 C 1.2193(14) 0.0422(6) 1.3601(13) 0.041(2) Uani 1 1 d . U . . .
C116 C 1.2105(15) 0.0268(10) 1.2238(14) 0.038(2) Uani 1 1 d . U . . .
C117 C 1.5274(17) -0.0540(7) 1.0157(15) 0.045(2) Uani 1 1 d . U . . .
H117 H 1.567086 -0.045581 1.097835 0.055 Uiso 1 1 calc R . . . .
C118 C 1.5980(14) -0.0794(7) 0.9293(16) 0.050(3) Uani 1 1 d . U . . .
H118 H 1.688177 -0.089652 0.952527 0.061 Uiso 1 1 calc R . . . .
C119 C 1.5401(14) -0.0910(6) 0.8048(15) 0.050(3) Uani 1 1 d . U . . .
H119 H 1.594083 -0.107458 0.746121 0.060 Uiso 1 1 calc R . . . .
C120 C 1.4051(15) -0.0789(6) 0.7661(14) 0.046(2) Uani 1 1 d . U . . .
H120 H 1.365152 -0.087108 0.683944 0.055 Uiso 1 1 calc R . . . .
C128 C 0.5805(10) 0.1197(5) 1.2317(10) 0.045(2) Uani 1 1 d . U . . .
H128 H 0.617551 0.127361 1.315226 0.055 Uiso 1 1 calc R . . . .
C111 C 0.6592(8) 0.0957(4) 1.1457(12) 0.040(2) Uani 1 1 d G U . . .
C110 C 0.6049(11) 0.0845(5) 1.0236(11) 0.039(2) Uani 1 1 d G U . . .
C125 C 0.4719(12) 0.0973(6) 0.9874(10) 0.046(2) Uani 1 1 d G U . . .
H125 H 0.434825 0.089688 0.903917 0.055 Uiso 1 1 calc R . . . .
C126 C 0.3932(9) 0.1214(5) 1.0734(12) 0.050(3) Uani 1 1 d G U . . .
H126 H 0.302298 0.130136 1.048725 0.060 Uiso 1 1 calc R . . . .
C127 C 0.4475(10) 0.1326(5) 1.1956(11) 0.051(3) Uani 1 1 d G U . . .
H127 H 0.393659 0.148973 1.254379 0.061 Uiso 1 1 calc R . . . .
C129 C 1.0742(17) 0.0814(6) 1.5108(15) 0.048(2) Uani 1 1 d . U . . .
H129 H 0.991760 0.096447 1.531872 0.057 Uiso 1 1 calc R . . . .
C130 C 1.1847(18) 0.0744(7) 1.6019(15) 0.054(3) Uani 1 1 d . U . . .
H130 H 1.176275 0.085628 1.686551 0.065 Uiso 1 1 calc R . . . .
C131 C 1.3018(17) 0.0523(7) 1.5731(15) 0.055(3) Uani 1 1 d . U . . .
H131 H 1.372033 0.049308 1.638874 0.065 Uiso 1 1 calc R . . . .
C132 C 1.3253(16) 0.0341(6) 1.4566(15) 0.047(3) Uani 1 1 d . U . . .
H132 H 1.407028 0.017189 1.440361 0.057 Uiso 1 1 calc R . . . .
Cl Cl 1.1188(7) 0.2086(4) 1.1949(6) 0.121(3) Uani 1 1 d . U . A 1
Cl2A Cl 1.1171(8) 0.3353(4) 1.1917(8) 0.136(4) Uani 1 1 d . U . A 1
C1S C 1.0056(7) 0.3007(6) 1.2771(6) 0.082(3) Uani 1 1 d . U . A 1
C2S C 1.0165(7) 0.2462(6) 1.2708(6) 0.090(3) Uani 1 1 d G U . A 1
C3S C 0.9317(10) 0.2144(5) 1.3359(9) 0.099(3) Uani 1 1 d G U . A 1
H3S H 0.939164 0.177113 1.331591 0.119 Uiso 1 1 calc R . . A 1
C4S C 0.8361(10) 0.2372(5) 1.4073(10) 0.106(3) Uani 1 1 d G U . A 1
H4S H 0.778168 0.215502 1.451779 0.127 Uiso 1 1 calc R . . A 1
C5S C 0.8252(9) 0.2918(5) 1.4136(9) 0.102(3) Uani 1 1 d G U . A 1
H5S H 0.759835 0.307349 1.462384 0.123 Uiso 1 1 calc R . . A 1
C6S C 0.9099(9) 0.3235(5) 1.3485(8) 0.091(3) Uani 1 1 d G U . A 1
H6S H 0.902496 0.360809 1.352797 0.109 Uiso 1 1 calc R . . A 1
Na21 Na 0.5405(5) 0.2704(3) 1.7364(4) 0.0869(19) Uani 1 1 d . U . B -1
O203 O 0.4620(11) 0.2017(4) 1.5795(9) 0.202(5) Uani 1 1 d G U . B -1
O202 O 0.6993(9) 0.1970(4) 1.7367(10) 0.190(5) Uani 1 1 d G U . B -1
O204 O 0.7019(8) 0.3385(4) 1.6787(9) 0.146(4) Uani 1 1 d G U . B -1
O205 O 0.4258(9) 0.3495(4) 1.6412(10) 0.163(4) Uani 1 1 d G U . B -1
O201 O 0.4561(9) 0.2699(5) 1.9390(6) 0.194(4) Uani 1 1 d G U . B -1
N202 N 0.2767(5) 0.2607(5) 1.7183(10) 0.191(4) Uani 1 1 d G U . B -1
N201 N 0.7350(8) 0.2803(5) 1.9140(7) 0.175(4) Uani 1 1 d G U . B -1
C210 C 0.2387(8) 0.2184(5) 1.6277(12) 0.197(5) Uani 1 1 d G U . B -1
H21A H 0.221780 0.233742 1.541872 0.237 Uiso 1 1 calc R . . B -1
H21B H 0.154297 0.201841 1.650869 0.237 Uiso 1 1 calc R . . B -1
C209 C 0.3462(11) 0.1770(4) 1.6256(12) 0.202(5) Uani 1 1 d G U . B -1
H20A H 0.368326 0.162826 1.711891 0.242 Uiso 1 1 calc R . . B -1
H20B H 0.315134 0.147602 1.569139 0.242 Uiso 1 1 calc R . . B -1
C208 C 0.5676(14) 0.1652(5) 1.5592(12) 0.199(5) Uani 1 1 d G U . B -1
H20C H 0.628634 0.181158 1.500556 0.239 Uiso 1 1 calc R . . B -1
H20D H 0.528075 0.133062 1.518132 0.239 Uiso 1 1 calc R . . B -1
C207 C 0.6472(13) 0.1500(4) 1.6790(14) 0.194(5) Uani 1 1 d G U . B -1
H20E H 0.589149 0.131526 1.736420 0.233 Uiso 1 1 calc R . . B -1
H20F H 0.721557 0.126056 1.660451 0.233 Uiso 1 1 calc R . . B -1
C206 C 0.7719(10) 0.1880(5) 1.8567(12) 0.186(5) Uani 1 1 d G U . B -1
H20G H 0.841335 0.160551 1.848771 0.223 Uiso 1 1 calc R . . B -1
H20H H 0.710044 0.175883 1.919314 0.223 Uiso 1 1 calc R . . B -1
C205 C 0.8366(8) 0.2392(5) 1.8988(11) 0.182(4) Uani 1 1 d G U . B -1
H20I H 0.890616 0.233901 1.980413 0.218 Uiso 1 1 calc R . . B -1
H20J H 0.897972 0.250868 1.835305 0.218 Uiso 1 1 calc R . . B -1
C211 C 0.7901(9) 0.3332(5) 1.8990(11) 0.165(4) Uani 1 1 d G U . B -1
H21C H 0.874428 0.336619 1.954416 0.198 Uiso 1 1 calc R . . B -1
H21D H 0.725534 0.359467 1.927435 0.198 Uiso 1 1 calc R . . B -1
C212 C 0.8188(9) 0.3457(5) 1.7651(12) 0.154(4) Uani 1 1 d G U . B -1
H21E H 0.849765 0.382675 1.760462 0.185 Uiso 1 1 calc R . . B -1
H21F H 0.891848 0.322541 1.739827 0.185 Uiso 1 1 calc R . . B -1
C213 C 0.6408(12) 0.3866(4) 1.6361(13) 0.143(4) Uani 1 1 d G U . B -1
H21G H 0.702040 0.406322 1.584153 0.171 Uiso 1 1 calc R . . B -1
H21H H 0.621597 0.408712 1.709498 0.171 Uiso 1 1 calc R . . B -1
C214 C 0.5140(12) 0.3739(5) 1.5592(11) 0.153(4) Uani 1 1 d G U . B -1
H21I H 0.472653 0.406523 1.522262 0.183 Uiso 1 1 calc R . . B -1
H21J H 0.532085 0.349747 1.489067 0.183 Uiso 1 1 calc R . . B -1
C215 C 0.2973(10) 0.3375(5) 1.5804(11) 0.174(4) Uani 1 1 d G U . B -1
H21K H 0.306625 0.313862 1.507244 0.209 Uiso 1 1 calc R . . B -1
H21L H 0.251883 0.370279 1.549148 0.209 Uiso 1 1 calc R . . B -1
C216 C 0.2165(7) 0.3110(6) 1.6762(12) 0.184(4) Uani 1 1 d G U . B -1
H21M H 0.211021 0.334497 1.750326 0.220 Uiso 1 1 calc R . . B -1
H21N H 0.123937 0.304750 1.638241 0.220 Uiso 1 1 calc R . . B -1
C204 C 0.2411(7) 0.2466(6) 1.8462(11) 0.193(4) Uani 1 1 d G U . B -1
H20K H 0.260424 0.208734 1.861382 0.232 Uiso 1 1 calc R . . B -1
H20L H 0.143360 0.251984 1.851036 0.232 Uiso 1 1 calc R . . B -1
C203 C 0.3161(10) 0.2784(6) 1.9482(9) 0.195(4) Uani 1 1 d G U . B -1
H20M H 0.294389 0.316280 1.937009 0.234 Uiso 1 1 calc R . . B -1
H20N H 0.290421 0.267188 2.032581 0.234 Uiso 1 1 calc R . . B -1
C202 C 0.5372(12) 0.2970(6) 2.0346(5) 0.187(4) Uani 1 1 d G U . B -1
H20O H 0.500829 0.292048 2.118076 0.224 Uiso 1 1 calc R . . B -1
H20P H 0.538361 0.335235 2.015590 0.224 Uiso 1 1 calc R . . B -1
C201 C 0.6767(12) 0.2748(6) 2.0367(6) 0.181(4) Uani 1 1 d G U . B -1
H20Q H 0.735132 0.293085 2.102824 0.217 Uiso 1 1 calc R . . B -1
H20R H 0.674277 0.236951 2.059550 0.217 Uiso 1 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
Sn Cl0A 2.494(6) . ?
Sn Cl1A 2.483(6) . ?
Sn N101 2.032(14) . ?
Sn N102 2.026(14) . ?
Sn N103 2.079(13) . ?
Sn N104 2.073(12) . ?
N101 C113 1.45(2) . ?
N101 C116 1.36(2) . ?
N102 C101 1.44(2) . ?
N102 C104 1.38(2) . ?
N103 C105 1.31(2) . ?
N103 C108 1.385(18) . ?
N104 C109 1.33(2) . ?
N104 C112 1.39(2) . ?
N105 C104 1.33(2) . ?
N105 C105 1.42(2) . ?
N106 C108 1.37(2) . ?
N106 C109 1.29(2) . ?
N107 C112 1.36(2) . ?
N107 C113 1.26(2) . ?
N108 C101 1.39(2) . ?
N108 C116 1.31(2) . ?
C101 C102 1.40(2) . ?
C102 C103 1.412(17) . ?
C102 C117 1.408(16) . ?
C103 C104 1.39(2) . ?
C103 C120 1.371(16) . ?
C105 C106 1.409(18) . ?
C107 C124 1.3900 . ?
C107 C106 1.3900 . ?
C107 C108 1.413(17) . ?
C124 H124 0.9500 . ?
C124 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C121 1.3900 . ?
C121 H121 0.9500 . ?
C121 C106 1.3900 . ?
C109 C110 1.497(18) . ?
C112 C111 1.525(17) . ?
C113 C114 1.47(2) . ?
C114 C115 1.418(17) . ?
C114 C129 1.408(16) . ?
C115 C116 1.49(2) . ?
C115 C132 1.425(17) . ?
C117 H117 0.9500 . ?
C117 C118 1.360(18) . ?
C118 H118 0.9500 . ?
C118 C119 1.427(19) . ?
C119 H119 0.9500 . ?
C119 C120 1.410(18) . ?
C120 H120 0.9500 . ?
C128 H128 0.9500 . ?
C128 C111 1.3900 . ?
C128 C127 1.3900 . ?
C111 C110 1.3900 . ?
C110 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C127 1.3900 . ?
C127 H127 0.9500 . ?
C129 H129 0.9500 . ?
C129 C130 1.42(2) . ?
C130 H130 0.9500 . ?
C130 C131 1.35(2) . ?
C131 H131 0.9500 . ?
C131 C132 1.354(19) . ?
C132 H132 0.9500 . ?
Cl C2S 1.652(11) . ?
Cl2A C1S 1.729(12) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
Na21 O203 2.4874 . ?
Na21 O202 2.4430 . ?
Na21 O204 2.4711 . ?
Na21 O205 2.4828 . ?
Na21 O201 2.3658 . ?
Na21 N202 2.6353 . ?
Na21 N201 2.6030 . ?
O203 C209 1.4338 . ?
O203 C208 1.4335 . ?
O202 C207 1.4204 . ?
O202 C206 1.4291 . ?
O204 C212 1.4348 . ?
O204 C213 1.4211 . ?
O205 C214 1.4265 . ?
O205 C215 1.4209 . ?
O201 C203 1.4247 . ?
O201 C202 1.4208 . ?
N202 C210 1.4672 . ?
N202 C216 1.4645 . ?
N202 C204 1.4709 . ?
N201 C205 1.4715 . ?
N201 C211 1.4648 . ?
N201 C201 1.4710 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 C209 1.5027 . ?
C209 H20A 0.9900 . ?
C209 H20B 0.9900 . ?
C208 H20C 0.9900 . ?
C208 H20D 0.9900 . ?
C208 C207 1.4921 . ?
C207 H20E 0.9900 . ?
C207 H20F 0.9900 . ?
C206 H20G 0.9900 . ?
C206 H20H 0.9900 . ?
C206 C205 1.5021 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.5007 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C213 C214 1.4837 . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C215 C216 1.5043 . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C204 H20K 0.9900 . ?
C204 H20L 0.9900 . ?
C204 C203 1.4981 . ?
C203 H20M 0.9900 . ?
C203 H20N 0.9900 . ?
C202 H20O 0.9900 . ?
C202 H20P 0.9900 . ?
C202 C201 1.5009 . ?
C201 H20Q 0.9900 . ?
C201 H20R 0.9900 . ?

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
Cl1A Sn Cl0A 179.0(2) . . ?
N101 Sn Cl0A 89.7(4) . . ?
N101 Sn Cl1A 90.8(4) . . ?
N101 Sn N103 176.6(7) . . ?
N101 Sn N104 92.1(6) . . ?
N102 Sn Cl0A 92.5(4) . . ?
N102 Sn Cl1A 88.3(5) . . ?
N102 Sn N101 89.3(6) . . ?
N102 Sn N103 88.5(5) . . ?
N102 Sn N104 177.4(7) . . ?
N103 Sn Cl0A 87.8(4) . . ?
N103 Sn Cl1A 91.7(4) . . ?
N104 Sn Cl0A 89.7(5) . . ?
N104 Sn Cl1A 89.5(4) . . ?
N104 Sn N103 90.3(6) . . ?
C113 N101 Sn 120.6(11) . . ?
C116 N101 Sn 125.9(11) . . ?
C116 N101 C113 111.6(14) . . ?
C101 N102 Sn 125.4(11) . . ?
C104 N102 Sn 128.4(11) . . ?
C104 N102 C101 106.0(14) . . ?
C105 N103 Sn 126.3(11) . . ?
C105 N103 C108 112.1(13) . . ?
C108 N103 Sn 121.1(10) . . ?
C109 N104 Sn 123.3(12) . . ?
C109 N104 C112 117.0(14) . . ?
C112 N104 Sn 119.2(11) . . ?
C104 N105 C105 128.5(14) . . ?
C109 N106 C108 124.8(13) . . ?
C113 N107 C112 121.5(15) . . ?
C116 N108 C101 125.2(14) . . ?
N108 C101 N102 124.6(15) . . ?
N108 C101 C102 127.8(15) . . ?
C102 C101 N102 107.6(15) . . ?
C101 C102 C103 108.4(13) . . ?
C101 C102 C117 131.3(14) . . ?
C117 C102 C103 120.4(11) . . ?
C104 C103 C102 106.4(12) . . ?
C120 C103 C102 123.9(11) . . ?
C120 C103 C104 129.5(14) . . ?
N102 C104 C103 111.3(14) . . ?
N105 C104 N102 122.6(14) . . ?
N105 C104 C103 125.2(15) . . ?
N103 C105 N105 124.5(14) . . ?
N103 C105 C106 107.0(13) . . ?
C106 C105 N105 128.4(14) . . ?
C124 C107 C106 120.0 . . ?
C124 C107 C108 133.2(10) . . ?
C106 C107 C108 106.6(9) . . ?
C107 C124 H124 120.0 . . ?
C107 C124 C123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C122 C121 C106 120.0 . . ?
C106 C121 H121 120.0 . . ?
C107 C106 C105 108.2(10) . . ?
C121 C106 C105 130.9(10) . . ?
C121 C106 C107 120.0 . . ?
N103 C108 C107 105.8(13) . . ?
N106 C108 N103 128.9(13) . . ?
N106 C108 C107 125.2(13) . . ?
N104 C109 C110 105.2(15) . . ?
N106 C109 N104 131.0(16) . . ?
N106 C109 C110 123.6(14) . . ?
N104 C112 C111 101.7(13) . . ?
N107 C112 N104 132.7(14) . . ?
N107 C112 C111 124.3(14) . . ?
N101 C113 C114 105.9(14) . . ?
N107 C113 N101 132.4(16) . . ?
N107 C113 C114 121.1(15) . . ?
C115 C114 C113 107.3(12) . . ?
C129 C114 C113 132.5(14) . . ?
C129 C114 C115 120.1(11) . . ?
C114 C115 C116 108.3(13) . . ?
C114 C115 C132 121.8(11) . . ?
C132 C115 C116 129.7(13) . . ?
N101 C116 C115 106.7(14) . . ?
N108 C116 N101 128.5(14) . . ?
N108 C116 C115 124.8(14) . . ?
C102 C117 H117 121.4 . . ?
C118 C117 C102 117.2(12) . . ?
C118 C117 H117 121.4 . . ?
C117 C118 H118 119.1 . . ?
C117 C118 C119 121.7(12) . . ?
C119 C118 H118 119.1 . . ?
C118 C119 H119 119.0 . . ?
C120 C119 C118 121.9(11) . . ?
C120 C119 H119 119.0 . . ?
C103 C120 C119 114.9(12) . . ?
C103 C120 H120 122.6 . . ?
C119 C120 H120 122.6 . . ?
C111 C128 H128 120.0 . . ?
C111 C128 C127 120.0 . . ?
C127 C128 H128 120.0 . . ?
C128 C111 C112 131.8(10) . . ?
C110 C111 C112 108.1(10) . . ?
C110 C111 C128 120.0 . . ?
C111 C110 C109 107.4(10) . . ?
C111 C110 C125 120.0 . . ?
C125 C110 C109 132.5(10) . . ?
C110 C125 H125 120.0 . . ?
C126 C125 C110 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 H126 120.0 . . ?
C125 C126 C127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C128 C127 H127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C114 C129 H129 122.2 . . ?
C114 C129 C130 115.7(12) . . ?
C130 C129 H129 122.2 . . ?
C129 C130 H130 118.7 . . ?
C131 C130 C129 122.5(12) . . ?
C131 C130 H130 118.7 . . ?
C130 C131 H131 117.9 . . ?
C130 C131 C132 124.2(13) . . ?
C132 C131 H131 117.9 . . ?
C115 C132 H132 122.2 . . ?
C131 C132 C115 115.6(13) . . ?
C131 C132 H132 122.2 . . ?
C2S C1S Cl2A 115.1(8) . . ?
C2S C1S C6S 120.0 . . ?
C6S C1S Cl2A 124.9(8) . . ?
C1S C2S Cl 130.6(8) . . ?
C3S C2S Cl 109.4(8) . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S C2S 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 . . ?
O203 Na21 N202 68.1 . . ?
O203 Na21 N201 136.5 . . ?
O202 Na21 O203 68.8 . . ?
O202 Na21 O204 95.5 . . ?
O202 Na21 O205 153.3 . . ?
O202 Na21 N202 125.0 . . ?
O202 Na21 N201 68.1 . . ?
O204 Na21 O203 120.1 . . ?
O204 Na21 O205 67.9 . . ?
O204 Na21 N202 135.6 . . ?
O204 Na21 N201 69.4 . . ?
O205 Na21 O203 100.6 . . ?
O205 Na21 N202 67.7 . . ?
O205 Na21 N201 120.5 . . ?
O201 Na21 O203 119.0 . . ?
O201 Na21 O202 105.9 . . ?
O201 Na21 O204 120.9 . . ?
O201 Na21 O205 100.7 . . ?
O201 Na21 N202 68.8 . . ?
O201 Na21 N201 69.2 . . ?
N201 Na21 N202 138.1 . . ?
C209 O203 Na21 107.4 . . ?
C208 O203 Na21 110.9 . . ?
C208 O203 C209 113.0 . . ?
C207 O202 Na21 115.1 . . ?
C207 O202 C206 112.8 . . ?
C206 O202 Na21 114.0 . . ?
C212 O204 Na21 116.4 . . ?
C213 O204 Na21 114.0 . . ?
C213 O204 C212 113.5 . . ?
C214 O205 Na21 108.2 . . ?
C215 O205 Na21 112.4 . . ?
C215 O205 C214 113.3 . . ?
C203 O201 Na21 119.0 . . ?
C202 O201 Na21 114.7 . . ?
C202 O201 C203 112.6 . . ?
C210 N202 Na21 108.6 . . ?
C210 N202 C204 110.8 . . ?
C216 N202 Na21 108.9 . . ?
C216 N202 C210 111.0 . . ?
C216 N202 C204 111.6 . . ?
C204 N202 Na21 105.7 . . ?
C205 N201 Na21 109.4 . . ?
C211 N201 Na21 105.9 . . ?
C211 N201 C205 111.7 . . ?
C211 N201 C201 111.2 . . ?
C201 N201 Na21 107.6 . . ?
C201 N201 C205 110.8 . . ?
N202 C210 H21A 109.2 . . ?
N202 C210 H21B 109.2 . . ?
N202 C210 C209 111.9 . . ?
H21A C210 H21B 107.9 . . ?
C209 C210 H21A 109.2 . . ?
C209 C210 H21B 109.2 . . ?
O203 C209 C210 107.2 . . ?
O203 C209 H20A 110.3 . . ?
O203 C209 H20B 110.3 . . ?
C210 C209 H20A 110.3 . . ?
C210 C209 H20B 110.3 . . ?
H20A C209 H20B 108.5 . . ?
O203 C208 H20C 109.0 . . ?
O203 C208 H20D 109.0 . . ?
O203 C208 C207 112.8 . . ?
H20C C208 H20D 107.8 . . ?
C207 C208 H20C 109.0 . . ?
C207 C208 H20D 109.0 . . ?
O202 C207 C208 107.4 . . ?
O202 C207 H20E 110.2 . . ?
O202 C207 H20F 110.2 . . ?
C208 C207 H20E 110.2 . . ?
C208 C207 H20F 110.2 . . ?
H20E C207 H20F 108.5 . . ?
O202 C206 H20G 110.2 . . ?
O202 C206 H20H 110.2 . . ?
O202 C206 C205 107.4 . . ?
H20G C206 H20H 108.5 . . ?
C205 C206 H20G 110.2 . . ?
C205 C206 H20H 110.2 . . ?
N201 C205 C206 111.2 . . ?
N201 C205 H20I 109.4 . . ?
N201 C205 H20J 109.4 . . ?
C206 C205 H20I 109.4 . . ?
C206 C205 H20J 109.4 . . ?
H20I C205 H20J 108.0 . . ?
N201 C211 H21C 108.9 . . ?
N201 C211 H21D 108.9 . . ?
N201 C211 C212 113.4 . . ?
H21C C211 H21D 107.7 . . ?
C212 C211 H21C 108.9 . . ?
C212 C211 H21D 108.9 . . ?
O204 C212 C211 111.6 . . ?
O204 C212 H21E 109.3 . . ?
O204 C212 H21F 109.3 . . ?
C211 C212 H21E 109.3 . . ?
C211 C212 H21F 109.3 . . ?
H21E C212 H21F 108.0 . . ?
O204 C213 H21G 110.0 . . ?
O204 C213 H21H 110.0 . . ?
O204 C213 C214 108.3 . . ?
H21G C213 H21H 108.4 . . ?
C214 C213 H21G 110.0 . . ?
C214 C213 H21H 110.0 . . ?
O205 C214 C213 107.5 . . ?
O205 C214 H21I 110.2 . . ?
O205 C214 H21J 110.2 . . ?
C213 C214 H21I 110.2 . . ?
C213 C214 H21J 110.2 . . ?
H21I C214 H21J 108.5 . . ?
O205 C215 H21K 110.2 . . ?
O205 C215 H21L 110.2 . . ?
O205 C215 C216 107.7 . . ?
H21K C215 H21L 108.5 . . ?
C216 C215 H21K 110.2 . . ?
C216 C215 H21L 110.2 . . ?
N202 C216 C215 111.5 . . ?
N202 C216 H21M 109.3 . . ?
N202 C216 H21N 109.3 . . ?
C215 C216 H21M 109.3 . . ?
C215 C216 H21N 109.3 . . ?
H21M C216 H21N 108.0 . . ?
N202 C204 H20K 109.0 . . ?
N202 C204 H20L 109.0 . . ?
N202 C204 C203 112.8 . . ?
H20K C204 H20L 107.8 . . ?
C203 C204 H20K 109.0 . . ?
C203 C204 H20L 109.0 . . ?
O201 C203 C204 107.8 . . ?
O201 C203 H20M 110.2 . . ?
O201 C203 H20N 110.2 . . ?
C204 C203 H20M 110.2 . . ?
C204 C203 H20N 110.2 . . ?
H20M C203 H20N 108.5 . . ?
O201 C202 H20O 110.2 . . ?
O201 C202 H20P 110.2 . . ?
O201 C202 C201 107.7 . . ?
H20O C202 H20P 108.5 . . ?
C201 C202 H20O 110.2 . . ?
C201 C202 H20P 110.2 . . ?
N201 C201 C202 112.5 . . ?
N201 C201 H20Q 109.1 . . ?
N201 C201 H20R 109.1 . . ?
C202 C201 H20Q 109.1 . . ?
C202 C201 H20R 109.1 . . ?
H20Q C201 H20R 107.8 . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(11)
2 0.47(11)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/hexane'
_chemical_compound_source        no
_chemical_properties_physical    ', Air-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_Sncl2PcCrypt222Na
_database_code_depnum_ccdc_archive 'CCDC 1528925'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            no
_chemical_name_systematic        
'Salt of tin(IV) dichloride phthalocyanine with the crytand[2,2,2](Na+) cations, dichlorobenzene solvate'
_chemical_formula_moiety         
'C32 H16 Cl2 N8 Sn, C6 H4 Cl2, C18 H36 N2 Na O6'
_chemical_formula_sum            'C56 H56 Cl4 N10 Na O6 Sn'
_chemical_formula_weight         1248.58
_chemical_absolute_configuration ?
_chemical_melting_point          'not measured'
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'
Na Na 0.0362 0.0249 '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'
Sn Sn -0.6537 1.4246 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2257(4)
_cell_length_b                   25.3147(11)
_cell_length_c                   10.6978(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.022(3)
_cell_angle_gamma                90
_cell_volume                     2753.95(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8560
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.5540
_cell_measurement_theta_min      2.0720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -2 -1 0.0604
1 0 0 0.1000
0 1 0 0.0626
-1 -5 2 0.0800
0 -1 0 0.0558
5 -1 -4 0.1230
0 0 -1 0.1540
0 0 1 0.1540

_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15748
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  69.00   1.00  120.00    --  -14.62 178.00 -90.00   32
  2  ω    -33.00  52.00   1.00  120.00    --   16.81 -37.00-150.00   85
  3  ω    -18.00  90.00   1.00  120.00    --   16.81  77.00  30.00  108
  4  ω    -64.00 -20.00   1.00  120.00    --   16.81 -37.00 120.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                6627
_reflns_number_total             8584
_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.
;


# start Validation Reply Form
_vrf_PLAT973_sncl2pccrypt222     
;
PROBLEM: Check Calcd Positive Residual Density on     Sn1       3.62 eA-3  
RESPONSE: Crystal was weakly  diffrectiong and only 76% reflections were 
obtained at 0.8 angstrom. Positive residual density near heavy atom (Sn) 
may be due to Fourier series truncation.
;
# end Validation Reply Form

_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.546
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.59(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8584
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.084
_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)+(0.1695P)²+1.0489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2327
_refine_special_details          
'Refined as a 2-component inversion twin., Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.41(8)
 0.59(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Rigid bond restraints
 C201, C202, C203, C204, C205, C206
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N107) \\sim Ueq, Uanis(N101) \\sim Ueq, Uanis(N102) \\sim Ueq,
Uanis(N103) \\sim Ueq, Uanis(N104) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(N108) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(N105) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(N106) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C130) \\sim Ueq,
Uanis(C131) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C201) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C202) \\sim Ueq, Uanis(C206)
\\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C205) \\sim Ueq,
Uanis(C204) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C124) \\sim Ueq, Uanis(N101) \\sim Ueq, Uanis(N102) \\sim Ueq,
Uanis(N103) \\sim Ueq, Uanis(N104) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(N108) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(N105) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(N106) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(N107) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C130) \\sim Ueq,
Uanis(C131) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Uiso(O501)=Uiso(O502)=Uiso(O503)=Uiso(O504)=Uiso(O505)=Uiso(O506)=FVAR(1)
 Uiso(N501)=Uiso(N502)=Uiso(C501)=Uiso(C502)=Uiso(C503)=Uiso(C504)=Uiso(C505)=
 Uiso(C506)=Uiso(C507)=Uiso(C508)=Uiso(C509)=Uiso(C510)=Uiso(C511)=Uiso(C512)=
 Uiso(C513)=Uiso(C514)=Uiso(C515)=Uiso(C516)=Uiso(C517)=Uiso(C518)=FVAR(2)
6.a Free rotating group:
 Cl3(Cl4,C201,C202,C203,C204,C205,C206), Na5(O501,O502,O503,O504,O505,O506,
 N501,N502,C501,C502,C503,C504,C505,C506,C507,C508,C509,C510,C511,C512,C513,
 C514,C515,C516,C517,C518)
6.b Secondary CH2 refined with riding coordinates:
 C501(H50A,H50B), C502(H50C,H50D), C503(H50E,H50F), C504(H50G,H50H), C505(H50I,
 H50J), C506(H50K,H50L), C507(H50M,H50N), C508(H50O,H50P), C509(H50Q,H50R),
 C510(H51A,H51B), C511(H51C,H51D), C512(H51E,H51F), C513(H51G,H51H), C514(H51I,
 H51J), C515(H51K,H51L), C516(H51M,H51N), C517(H51O,H51P), C518(H51Q,H51R)
6.c Aromatic/amide H refined with riding coordinates:
 C117(H117), C118(H118), C119(H119), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C127(H127), C128(H128),
 C129(H129), C130(H130), C131(H131), C132(H132), C203(H203), C204(H204),
 C205(H205), C206(H206)
6.d Fitted hexagon refined as free rotating group:
 C102(C103,C117,C118,C119,C120), C106(C107,C121,C122,C123,C124), C110(C111,
 C125,C126,C127,C128), C114(C115,C129,C130,C131,C132)
;
_atom_sites_solution_hydrogens   geom
_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
Sn1 Sn -0.00013(9) 0.50074(11) -0.00005(9) 0.0293(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0686(4) 0.58665(14) -0.0854(3) 0.0403(10) Uani 1 1 d . . . . .
Cl2 Cl -0.0712(4) 0.41519(15) 0.0843(4) 0.0481(11) Uani 1 1 d . . . . .
N101 N -0.0823(10) 0.4804(4) -0.1760(10) 0.031(3) Uani 1 1 d . U . . .
N102 N 0.1781(10) 0.4668(4) -0.0330(10) 0.025(3) Uani 1 1 d . U . . .
N103 N 0.0827(11) 0.5196(4) 0.1773(9) 0.031(3) Uani 1 1 d . U . . .
N104 N -0.1700(13) 0.5349(5) 0.0400(13) 0.042(4) Uani 1 1 d . U . . .
N105 N 0.1087(11) 0.4423(5) -0.2552(10) 0.029(3) Uani 1 1 d . U . . .
N106 N 0.2996(11) 0.4788(4) 0.1675(10) 0.031(3) Uani 1 1 d . U . . .
N107 N -0.1157(13) 0.5614(5) 0.2526(11) 0.037(3) Uani 1 1 d . U . . .
N108 N -0.2961(12) 0.5206(5) -0.1691(11) 0.034(3) Uani 1 1 d . U . . .
C101 C -0.2101(11) 0.4943(7) -0.2284(10) 0.025(3) Uani 1 1 d . U . . .
C102 C -0.0995(8) 0.4579(4) -0.3807(7) 0.028(3) Uani 1 1 d . U . . .
C103 C -0.2162(9) 0.4821(4) -0.3564(6) 0.046(5) Uani 1 1 d G U . . .
C117 C -0.3153(8) 0.4904(4) -0.4537(8) 0.040(4) Uani 1 1 d G U . . .
H117 H -0.395050 0.506974 -0.437175 0.048 Uiso 1 1 calc R . . . .
C118 C -0.2976(9) 0.4746(5) -0.5752(7) 0.046(4) Uani 1 1 d G U . . .
H118 H -0.365253 0.480299 -0.641693 0.055 Uiso 1 1 calc R . . . .
C119 C -0.1808(10) 0.4504(5) -0.5994(6) 0.050(4) Uani 1 1 d G U . . .
H119 H -0.168727 0.439573 -0.682456 0.060 Uiso 1 1 calc R . . . .
C120 C -0.0818(8) 0.4421(4) -0.5022(8) 0.041(4) Uani 1 1 d G U . . .
H120 H -0.001995 0.425521 -0.518700 0.049 Uiso 1 1 calc R . . . .
C104 C -0.0182(14) 0.4560(6) -0.2697(13) 0.029(3) Uani 1 1 d . U . . .
C105 C 0.1918(16) 0.4451(7) -0.1494(14) 0.040(4) Uani 1 1 d . U . . .
C106 C 0.3859(9) 0.4389(4) -0.0173(8) 0.048(5) Uani 1 1 d . U . . .
C107 C 0.3293(7) 0.4298(4) -0.1393(9) 0.030(3) Uani 1 1 d G U . . .
C121 C 0.4041(9) 0.4083(4) -0.2279(7) 0.039(4) Uani 1 1 d G U . . .
H121 H 0.365423 0.402147 -0.311272 0.047 Uiso 1 1 calc R . . . .
C122 C 0.5356(9) 0.3959(5) -0.1946(9) 0.059(5) Uani 1 1 d G U . . .
H122 H 0.586719 0.381268 -0.255145 0.071 Uiso 1 1 calc R . . . .
C123 C 0.5922(8) 0.4050(5) -0.0726(10) 0.043(4) Uani 1 1 d G U . . .
H123 H 0.682055 0.396534 -0.049810 0.051 Uiso 1 1 calc R . . . .
C124 C 0.5174(10) 0.4265(5) 0.0160(7) 0.052(5) Uani 1 1 d G U . . .
H124 H 0.556095 0.432679 0.099400 0.063 Uiso 1 1 calc R . . . .
C108 C 0.2806(14) 0.4613(5) 0.0456(12) 0.028(3) Uani 1 1 d . U . . .
C109 C 0.2019(13) 0.5020(9) 0.2227(11) 0.034(3) Uani 1 1 d . U . . .
C110 C 0.1015(7) 0.5417(4) 0.3833(7) 0.038(4) Uani 1 1 d . U . . .
C111 C 0.2202(8) 0.5196(4) 0.3575(6) 0.024(3) Uani 1 1 d G U . . .
C125 C 0.3227(7) 0.5144(4) 0.4529(8) 0.045(4) Uani 1 1 d G U . . .
H125 H 0.403800 0.499276 0.435261 0.054 Uiso 1 1 calc R . . . .
C126 C 0.3065(9) 0.5313(5) 0.5739(7) 0.050(4) Uani 1 1 d G U . . .
H126 H 0.376577 0.527686 0.639065 0.059 Uiso 1 1 calc R . . . .
C127 C 0.1878(10) 0.5534(4) 0.5997(6) 0.044(4) Uani 1 1 d G U . . .
H127 H 0.176767 0.564896 0.682396 0.052 Uiso 1 1 calc R . . . .
C128 C 0.0853(8) 0.5586(4) 0.5043(8) 0.039(4) Uani 1 1 d G U . . .
H128 H 0.004179 0.573695 0.521923 0.047 Uiso 1 1 calc R . . . .
C112 C 0.0080(14) 0.5410(6) 0.2665(13) 0.030(3) Uani 1 1 d . U . . .
C113 C -0.1982(12) 0.5550(5) 0.1532(11) 0.023(3) Uani 1 1 d . U . . .
C114 C -0.3862(7) 0.5614(3) 0.0170(7) 0.022(3) Uani 1 1 d . U . . .
C115 C -0.3337(7) 0.5725(4) 0.1393(8) 0.039(4) Uani 1 1 d G U . . .
C129 C -0.4122(9) 0.5953(5) 0.2232(7) 0.051(4) Uani 1 1 d G U . . .
H129 H -0.376326 0.602893 0.306774 0.061 Uiso 1 1 calc R . . . .
C130 C -0.5430(9) 0.6070(5) 0.1847(8) 0.050(4) Uani 1 1 d G U . . .
H130 H -0.596623 0.622570 0.241989 0.060 Uiso 1 1 calc R . . . .
C131 C -0.5955(7) 0.5959(5) 0.0624(9) 0.057(5) Uani 1 1 d G U . . .
H131 H -0.684893 0.603850 0.036051 0.068 Uiso 1 1 calc R . . . .
C132 C -0.5170(8) 0.5731(4) -0.0215(7) 0.036(4) Uani 1 1 d G U . . .
H132 H -0.552864 0.565451 -0.105102 0.043 Uiso 1 1 calc R . . . .
C116 C -0.2873(13) 0.5345(6) -0.0525(14) 0.033(3) Uani 1 1 d . U . . .
Cl3 Cl 0.1384(6) 0.8129(3) 0.2022(6) 0.140(3) Uani 1 1 d . U . . .
Cl4 Cl 0.1434(6) 0.6866(3) 0.2046(6) 0.125(3) Uani 1 1 d G U . . .
C201 C 0.0251(4) 0.7770(3) 0.2770(4) 0.075(5) Uani 1 1 d G U . . .
C202 C 0.0273(4) 0.7215(3) 0.2780(3) 0.052(4) Uani 1 1 d G U . . .
C203 C -0.0656(6) 0.6938(3) 0.3393(5) 0.067(4) Uani 1 1 d G U . . .
H203 H -0.064296 0.656303 0.340240 0.081 Uiso 1 1 calc R . . . .
C204 C -0.1601(6) 0.7209(4) 0.3991(6) 0.098(6) Uani 1 1 d G U . . .
H204 H -0.223050 0.701832 0.440476 0.118 Uiso 1 1 calc R . . . .
C205 C -0.1623(5) 0.7761(4) 0.3981(7) 0.096(6) Uani 1 1 d G U . . .
H205 H -0.226615 0.794578 0.438885 0.115 Uiso 1 1 calc R . . . .
C206 C -0.0700(6) 0.8040(3) 0.3371(7) 0.092(7) Uani 1 1 d G U . . .
H206 H -0.071732 0.841505 0.336366 0.111 Uiso 1 1 calc R . . . .
Na5 Na 0.4282(2) 0.24900(16) 0.2358(2) 0.0454(8) Uani 1 1 d . . . A 1
O501 O 0.6106(3) 0.2223(2) 0.1063(4) 0.0890(14) Uiso 1 1 d G . . A 1
O502 O 0.4055(4) 0.2783(2) 0.0112(2) 0.0890(14) Uiso 1 1 d G . . A 1
O503 O 0.4068(4) 0.1905(2) 0.4239(3) 0.0890(14) Uiso 1 1 d G . . A 1
O504 O 0.3072(4) 0.16990(18) 0.1870(4) 0.0890(14) Uiso 1 1 d G . . A 1
O505 O 0.5744(4) 0.32612(19) 0.3538(4) 0.0890(14) Uiso 1 1 d G . . A 1
O506 O 0.2880(4) 0.3287(2) 0.3476(4) 0.0890(14) Uiso 1 1 d G . . A 1
N501 N 0.6755(3) 0.2227(2) 0.3761(4) 0.1097(14) Uiso 1 1 d G . . A 1
N502 N 0.1728(3) 0.2741(2) 0.1302(4) 0.1097(14) Uiso 1 1 d G . . A 1
C501 C 0.7704(3) 0.2041(3) 0.2952(5) 0.1097(14) Uiso 1 1 d G . . A 1
H50A H 0.783494 0.165874 0.311266 0.132 Uiso 1 1 calc R . . A 1
H50B H 0.855038 0.221766 0.322107 0.132 Uiso 1 1 calc R . . A 1
C502 C 0.7427(3) 0.2114(3) 0.1541(5) 0.1097(14) Uiso 1 1 d G . . A 1
H50C H 0.798529 0.240722 0.128872 0.132 Uiso 1 1 calc R . . A 1
H50D H 0.770819 0.178982 0.112773 0.132 Uiso 1 1 calc R . . A 1
C503 C 0.6118(4) 0.2587(3) -0.0051(4) 0.1097(14) Uiso 1 1 d G . . A 1
H50E H 0.627107 0.295733 0.022196 0.132 Uiso 1 1 calc R . . A 1
H50F H 0.680509 0.248131 -0.058768 0.132 Uiso 1 1 calc R . . A 1
C504 C 0.4941(5) 0.2528(3) -0.0646(3) 0.1097(14) Uiso 1 1 d G . . A 1
H50G H 0.472083 0.214901 -0.074998 0.132 Uiso 1 1 calc R . . A 1
H50H H 0.489239 0.269423 -0.148802 0.132 Uiso 1 1 calc R . . A 1
C505 C 0.2851(5) 0.2953(3) -0.0562(3) 0.1097(14) Uiso 1 1 d G . . A 1
H50I H 0.300104 0.325252 -0.112351 0.132 Uiso 1 1 calc R . . A 1
H50J H 0.242885 0.266073 -0.107134 0.132 Uiso 1 1 calc R . . A 1
C506 C 0.2079(4) 0.3107(2) 0.0375(4) 0.1097(14) Uiso 1 1 d G . . A 1
H50K H 0.124912 0.324961 -0.005373 0.132 Uiso 1 1 calc R . . A 1
H50L H 0.253822 0.340489 0.083020 0.132 Uiso 1 1 calc R . . A 1
C507 C 0.6384(5) 0.1829(2) 0.4663(4) 0.1097(14) Uiso 1 1 d G . . A 1
H50M H 0.631007 0.148506 0.421831 0.132 Uiso 1 1 calc R . . A 1
H50N H 0.712576 0.179711 0.533220 0.132 Uiso 1 1 calc R . . A 1
C508 C 0.5357(5) 0.1890(2) 0.5190(3) 0.1097(14) Uiso 1 1 d G . . A 1
H50O H 0.542506 0.222376 0.567345 0.132 Uiso 1 1 calc R . . A 1
H50P H 0.528486 0.159710 0.579313 0.132 Uiso 1 1 calc R . . A 1
C509 C 0.3788(6) 0.13540(19) 0.4013(5) 0.1097(14) Uiso 1 1 d G . . A 1
H50Q H 0.361857 0.116371 0.478843 0.132 Uiso 1 1 calc R . . A 1
H50R H 0.449261 0.117338 0.360912 0.132 Uiso 1 1 calc R . . A 1
C510 C 0.2300(5) 0.1443(2) 0.2940(5) 0.1097(14) Uiso 1 1 d G . . A 1
H51A H 0.186504 0.110520 0.268032 0.132 Uiso 1 1 calc R . . A 1
H51B H 0.166407 0.168860 0.326715 0.132 Uiso 1 1 calc R . . A 1
C511 C 0.2124(4) 0.1802(2) 0.0626(4) 0.1097(14) Uiso 1 1 d G . . A 1
H51C H 0.262963 0.189879 -0.008024 0.132 Uiso 1 1 calc R . . A 1
H51D H 0.158397 0.148584 0.038764 0.132 Uiso 1 1 calc R . . A 1
C512 C 0.1349(3) 0.2216(3) 0.0943(4) 0.1097(14) Uiso 1 1 d G . . A 1
H51E H 0.087732 0.208097 0.163907 0.132 Uiso 1 1 calc R . . A 1
H51F H 0.067364 0.225815 0.021577 0.132 Uiso 1 1 calc R . . A 1
C513 C 0.7262(4) 0.2706(3) 0.4485(4) 0.1097(14) Uiso 1 1 d G . . A 1
H51G H 0.687408 0.271046 0.529496 0.132 Uiso 1 1 calc R . . A 1
H51H H 0.822522 0.266796 0.468054 0.132 Uiso 1 1 calc R . . A 1
C514 C 0.7016(4) 0.3193(2) 0.3906(5) 0.1097(14) Uiso 1 1 d G . . A 1
H51I H 0.732327 0.347790 0.449998 0.132 Uiso 1 1 calc R . . A 1
H51J H 0.752020 0.321882 0.316731 0.132 Uiso 1 1 calc R . . A 1
C515 C 0.4988(6) 0.3497(2) 0.4547(4) 0.1097(14) Uiso 1 1 d G . . A 1
H51K H 0.544830 0.381179 0.492389 0.132 Uiso 1 1 calc R . . A 1
H51L H 0.489485 0.323538 0.522048 0.132 Uiso 1 1 calc R . . A 1
C516 C 0.3531(6) 0.36617(19) 0.3844(5) 0.1097(14) Uiso 1 1 d G . . A 1
H51M H 0.304895 0.386522 0.443890 0.132 Uiso 1 1 calc R . . A 1
H51N H 0.365336 0.389420 0.312093 0.132 Uiso 1 1 calc R . . A 1
C517 C 0.1731(5) 0.3440(2) 0.2916(5) 0.1097(14) Uiso 1 1 d G . . A 1
H51O H 0.185755 0.370951 0.226990 0.132 Uiso 1 1 calc R . . A 1
H51P H 0.119295 0.359668 0.353873 0.132 Uiso 1 1 calc R . . A 1
C518 C 0.1057(3) 0.2970(3) 0.2324(5) 0.1097(14) Uiso 1 1 d G . . A 1
H51Q H 0.098776 0.269712 0.297606 0.132 Uiso 1 1 calc R . . A 1
H51R H 0.015282 0.307118 0.198691 0.132 Uiso 1 1 calc R . . 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
Sn1 Cl1 2.488(4) . ?
Sn1 Cl2 2.484(5) . ?
Sn1 N101 2.045(10) . ?
Sn1 N102 2.078(11) . ?
Sn1 N103 2.052(10) . ?
Sn1 N104 2.025(13) . ?
N101 C101 1.411(15) . ?
N101 C104 1.398(17) . ?
N102 C105 1.382(17) . ?
N102 C108 1.281(16) . ?
N103 C109 1.340(17) . ?
N103 C112 1.393(18) . ?
N104 C113 1.372(17) . ?
N104 C116 1.473(16) . ?
N105 C104 1.335(18) . ?
N105 C105 1.344(18) . ?
N106 C108 1.372(17) . ?
N106 C109 1.347(19) . ?
N107 C112 1.360(19) . ?
N107 C113 1.296(16) . ?
N108 C101 1.317(17) . ?
N108 C116 1.290(18) . ?
C101 C103 1.400(13) . ?
C102 C103 1.3900 . ?
C102 C120 1.3900 . ?
C102 C104 1.377(15) . ?
C103 C117 1.3900 . ?
C117 C118 1.3900 . ?
C118 C119 1.3900 . ?
C119 C120 1.3900 . ?
C105 C107 1.451(18) . ?
C106 C107 1.3900 . ?
C106 C124 1.3900 . ?
C106 C108 1.445(16) . ?
C107 C121 1.3900 . ?
C121 C122 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C109 C111 1.503(15) . ?
C110 C111 1.3900 . ?
C110 C128 1.3900 . ?
C110 C112 1.491(14) . ?
C111 C125 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
C127 C128 1.3900 . ?
C113 C115 1.448(14) . ?
C114 C115 1.3900 . ?
C114 C132 1.3900 . ?
C114 C116 1.482(17) . ?
C115 C129 1.3900 . ?
C129 C130 1.3900 . ?
C130 C131 1.3900 . ?
C131 C132 1.3900 . ?
Cl3 C201 1.7325 . ?
Cl4 C202 1.7323 . ?
C201 C202 1.4064 . ?
C201 C206 1.3983 . ?
C202 C203 1.3978 . ?
C203 C204 1.3937 . ?
C204 C205 1.3973 . ?
C205 C206 1.3946 . ?
Na5 O501 2.5286 . ?
Na5 O502 2.5015 . ?
Na5 O503 2.5268 . ?
Na5 O504 2.3825 . ?
Na5 O505 2.6918 . ?
Na5 O506 2.8138 . ?
Na5 N501 2.8807 . ?
Na5 N502 2.8072 . ?
O501 C502 1.4209 . ?
O501 C503 1.5063 . ?
O502 C504 1.4312 . ?
O502 C505 1.4266 . ?
O503 C508 1.5787 . ?
O503 C509 1.4389 . ?
O504 C510 1.5946 . ?
O504 C511 1.5846 . ?
O505 C514 1.3302 . ?
O505 C515 1.5150 . ?
O506 C516 1.2011 . ?
O506 C517 1.3195 . ?
N501 C501 1.4448 . ?
N501 C507 1.4714 . ?
N501 C513 1.5035 . ?
N502 C506 1.4296 . ?
N502 C512 1.4260 . ?
N502 C518 1.4689 . ?
C501 C502 1.5171 . ?
C503 C504 1.3094 . ?
C505 C506 1.3943 . ?
C507 C508 1.2534 . ?
C509 C510 1.8212 . ?
C511 C512 1.3784 . ?
C513 C514 1.3895 . ?
C515 C516 1.6502 . ?
C517 C518 1.4828 . ?

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
Cl2 Sn1 Cl1 179.40(17) . . ?
N101 Sn1 Cl1 89.3(3) . . ?
N101 Sn1 Cl2 90.4(3) . . ?
N101 Sn1 N102 91.3(4) . . ?
N101 Sn1 N103 178.9(6) . . ?
N102 Sn1 Cl1 90.7(3) . . ?
N102 Sn1 Cl2 89.8(3) . . ?
N103 Sn1 Cl1 91.8(3) . . ?
N103 Sn1 Cl2 88.5(3) . . ?
N103 Sn1 N102 88.2(4) . . ?
N104 Sn1 Cl1 89.2(4) . . ?
N104 Sn1 Cl2 90.3(4) . . ?
N104 Sn1 N101 91.3(5) . . ?
N104 Sn1 N102 177.4(6) . . ?
N104 Sn1 N103 89.2(5) . . ?
C101 N101 Sn1 125.2(9) . . ?
C104 N101 Sn1 126.3(9) . . ?
C104 N101 C101 108.1(10) . . ?
C105 N102 Sn1 119.4(9) . . ?
C108 N102 Sn1 127.2(9) . . ?
C108 N102 C105 113.3(12) . . ?
C109 N103 Sn1 121.9(9) . . ?
C109 N103 C112 115.1(11) . . ?
C112 N103 Sn1 121.4(8) . . ?
C113 N104 Sn1 127.5(9) . . ?
C113 N104 C116 111.3(12) . . ?
C116 N104 Sn1 120.8(10) . . ?
C104 N105 C105 127.3(13) . . ?
C109 N106 C108 121.3(11) . . ?
C113 N107 C112 124.0(12) . . ?
C116 N108 C101 128.4(11) . . ?
N108 C101 N101 124.9(10) . . ?
N108 C101 C103 128.3(11) . . ?
C103 C101 N101 106.1(10) . . ?
C103 C102 C120 120.0 . . ?
C104 C102 C103 107.9(9) . . ?
C104 C102 C120 132.1(9) . . ?
C102 C103 C101 109.2(8) . . ?
C102 C103 C117 120.0 . . ?
C117 C103 C101 130.8(8) . . ?
C118 C117 C103 120.0 . . ?
C117 C118 C119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C119 C120 C102 120.0 . . ?
N105 C104 N101 123.6(12) . . ?
N105 C104 C102 126.9(13) . . ?
C102 C104 N101 108.4(11) . . ?
N102 C105 C107 103.2(11) . . ?
N105 C105 N102 131.6(14) . . ?
N105 C105 C107 124.9(12) . . ?
C107 C106 C124 120.0 . . ?
C107 C106 C108 104.2(8) . . ?
C124 C106 C108 135.8(8) . . ?
C106 C107 C105 109.3(8) . . ?
C121 C107 C105 130.6(8) . . ?
C121 C107 C106 120.0 . . ?
C107 C121 C122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C122 C123 C124 120.0 . . ?
C123 C124 C106 120.0 . . ?
N102 C108 N106 127.9(12) . . ?
N102 C108 C106 109.6(10) . . ?
N106 C108 C106 122.1(12) . . ?
N103 C109 N106 132.4(11) . . ?
N103 C109 C111 105.4(12) . . ?
N106 C109 C111 121.8(10) . . ?
C111 C110 C128 120.0 . . ?
C111 C110 C112 109.0(8) . . ?
C128 C110 C112 131.0(8) . . ?
C110 C111 C109 106.7(8) . . ?
C125 C111 C109 133.2(8) . . ?
C125 C111 C110 120.0 . . ?
C111 C125 C126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C126 C127 C128 120.0 . . ?
C127 C128 C110 120.0 . . ?
N103 C112 C110 103.2(10) . . ?
N107 C112 N103 130.1(12) . . ?
N107 C112 C110 126.5(13) . . ?
N104 C113 C115 108.1(9) . . ?
N107 C113 N104 126.3(13) . . ?
N107 C113 C115 125.4(11) . . ?
C115 C114 C132 120.0 . . ?
C115 C114 C116 110.4(7) . . ?
C132 C114 C116 129.5(7) . . ?
C114 C115 C113 107.8(7) . . ?
C129 C115 C113 132.2(7) . . ?
C129 C115 C114 120.0 . . ?
C115 C129 C130 120.0 . . ?
C131 C130 C129 120.0 . . ?
C130 C131 C132 120.0 . . ?
C131 C132 C114 120.0 . . ?
N104 C116 C114 102.2(10) . . ?
N108 C116 N104 128.4(13) . . ?
N108 C116 C114 128.9(11) . . ?
C202 C201 Cl3 121.1 . . ?
C206 C201 Cl3 119.2 . . ?
C206 C201 C202 119.7 . . ?
C201 C202 Cl4 121.1 . . ?
C203 C202 Cl4 119.3 . . ?
C203 C202 C201 119.6 . . ?
C204 C203 C202 120.5 . . ?
C203 C204 C205 119.9 . . ?
C206 C205 C204 119.9 . . ?
C205 C206 C201 120.4 . . ?
O501 Na5 O505 92.6 . . ?
O501 Na5 O506 149.6 . . ?
O501 Na5 N501 64.3 . . ?
O501 Na5 N502 123.3 . . ?
O502 Na5 O501 63.4 . . ?
O502 Na5 O503 158.7 . . ?
O502 Na5 O505 103.1 . . ?
O502 Na5 O506 101.3 . . ?
O502 Na5 N501 123.8 . . ?
O502 Na5 N502 63.8 . . ?
O503 Na5 O501 114.2 . . ?
O503 Na5 O505 98.2 . . ?
O503 Na5 O506 89.5 . . ?
O503 Na5 N501 66.0 . . ?
O503 Na5 N502 107.4 . . ?
O504 Na5 O501 93.0 . . ?
O504 Na5 O502 92.6 . . ?
O504 Na5 O503 66.1 . . ?
O504 Na5 O505 164.2 . . ?
O504 Na5 O506 114.8 . . ?
O504 Na5 N501 109.1 . . ?
O504 Na5 N502 70.3 . . ?
O505 Na5 O506 64.1 . . ?
O505 Na5 N501 60.6 . . ?
O505 Na5 N502 118.2 . . ?
O506 Na5 N501 113.8 . . ?
N502 Na5 O506 61.0 . . ?
N502 Na5 N501 172.3 . . ?
C502 O501 Na5 125.7 . . ?
C502 O501 C503 108.5 . . ?
C503 O501 Na5 109.8 . . ?
C504 O502 Na5 114.3 . . ?
C505 O502 Na5 124.3 . . ?
C505 O502 C504 114.4 . . ?
C508 O503 Na5 113.0 . . ?
C509 O503 Na5 117.8 . . ?
C509 O503 C508 102.8 . . ?
C510 O504 Na5 118.0 . . ?
C511 O504 Na5 107.7 . . ?
C511 O504 C510 111.4 . . ?
C514 O505 Na5 121.5 . . ?
C514 O505 C515 113.4 . . ?
C515 O505 Na5 108.6 . . ?
C516 O506 Na5 114.5 . . ?
C516 O506 C517 110.7 . . ?
C517 O506 Na5 119.1 . . ?
C501 N501 Na5 111.8 . . ?
C501 N501 C507 113.9 . . ?
C501 N501 C513 110.8 . . ?
C507 N501 Na5 103.2 . . ?
C507 N501 C513 108.3 . . ?
C513 N501 Na5 108.5 . . ?
C506 N502 Na5 97.8 . . ?
C506 N502 C518 115.6 . . ?
C512 N502 Na5 96.5 . . ?
C512 N502 C506 119.8 . . ?
C512 N502 C518 115.7 . . ?
C518 N502 Na5 106.1 . . ?
N501 C501 C502 119.3 . . ?
O501 C502 C501 116.9 . . ?
C504 C503 O501 103.5 . . ?
C503 C504 O502 106.1 . . ?
C506 C505 O502 104.1 . . ?
C505 C506 N502 121.4 . . ?
C508 C507 N501 119.8 . . ?
C507 C508 O503 113.3 . . ?
O503 C509 C510 97.1 . . ?
O504 C510 C509 93.4 . . ?
C512 C511 O504 103.6 . . ?
C511 C512 N502 128.9 . . ?
C514 C513 N501 116.8 . . ?
O505 C514 C513 111.9 . . ?
O505 C515 C516 106.2 . . ?
O506 C516 C515 113.1 . . ?
O506 C517 C518 108.1 . . ?
N502 C518 C517 113.7 . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.41(8)
2 0.59(8)

_twin_special_details            
;
Component 2 rotated by 175.5672° 
 around [0.81 -0.45 0.36] (reciprocal) or [0.90 -0.08 0.43] (direct)
;
_chemical_compound_source        no
_chemical_properties_physical    ', Air-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_VoPccrypt222Na
_database_code_depnum_ccdc_archive 'CCDC 1528926'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            no
_chemical_name_systematic        
'salt of vanadyl phthalocyanine with the cryptand[2,2,2](Na+) cations, dichlorobenzene solvate'
_chemical_formula_moiety         'C32 H16 N8 O V, C18 H36 N2 Na O6, C6 H4 Cl2'
_chemical_formula_sum            'C56 H56 Cl2 N10 Na O7 V'
_chemical_formula_weight         1125.93
_chemical_melting_point          'not measured'
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'
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                   12.7645(1)
_cell_length_b                   14.9025(2)
_cell_length_c                   27.6673(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.8740(10)
_cell_angle_gamma                90
_cell_volume                     5260.14(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25655
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.2480
_cell_measurement_theta_min      2.1980
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61062
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.009
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10598
_reflns_number_total             12730
_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 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (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-2013 (Sheldrick, 2013)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.022
_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)+(0.0426P)²+2.9807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R),
 C210(H21A,H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,
 H21J), C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R)
2.b Aromatic/amide H refined with riding coordinates:
 C117(H117), C118(H118), C119(H119), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C127(H127), C128(H128),
 C129(H129), C130(H130), C131(H131), C132(H132), C3S(H3S), C4S(H4S), C5S(H5S),
 C6S(H6S)
;
_atom_sites_solution_hydrogens   geom
_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
V V 0.13530(2) 0.82004(2) 0.15312(2) 0.01484(6) Uani 1 1 d . . . . .
O O 0.11054(8) 0.88459(7) 0.10800(4) 0.0213(2) Uani 1 1 d . . . . .
N1 N 0.05211(9) 0.70662(8) 0.13953(4) 0.0174(2) Uani 1 1 d . . . . .
N2 N 0.26272(9) 0.74666(8) 0.13534(4) 0.0167(2) Uani 1 1 d . . . . .
N3 N 0.23606(9) 0.88901(8) 0.19719(4) 0.0174(2) Uani 1 1 d . . . . .
N4 N 0.02636(9) 0.84528(8) 0.20356(4) 0.0172(2) Uani 1 1 d . . . . .
N5 N -0.11126(9) 0.73939(8) 0.17840(4) 0.0192(2) Uani 1 1 d . . . . .
N6 N 0.17454(9) 0.62547(8) 0.09025(4) 0.0179(2) Uani 1 1 d . . . . .
N7 N 0.40402(9) 0.84478(8) 0.16604(4) 0.0181(2) Uani 1 1 d . . . . .
N8 N 0.11423(10) 0.96756(8) 0.24782(4) 0.0192(2) Uani 1 1 d . . . . .
C101 C -0.05334(11) 0.69458(10) 0.14831(5) 0.0179(3) Uani 1 1 d . . . . .
C102 C -0.09404(11) 0.62074(10) 0.11867(5) 0.0187(3) Uani 1 1 d . . . . .
C103 C -0.01103(11) 0.58897(10) 0.09193(5) 0.0183(3) Uani 1 1 d . . . . .
C104 C 0.08113(11) 0.64175(9) 0.10629(5) 0.0175(3) Uani 1 1 d . . . . .
C105 C 0.25972(11) 0.67240(9) 0.10543(5) 0.0172(3) Uani 1 1 d . . . . .
C106 C 0.36335(11) 0.65212(9) 0.09065(5) 0.0178(3) Uani 1 1 d . . . . .
C107 C 0.43056(11) 0.71650(10) 0.11260(5) 0.0177(3) Uani 1 1 d . . . . .
C108 C 0.36611(11) 0.77417(9) 0.14041(5) 0.0170(3) Uani 1 1 d . . . . .
C109 C 0.34342(11) 0.89636(10) 0.19161(5) 0.0178(3) Uani 1 1 d . . . . .
C110 C 0.38301(12) 0.97267(10) 0.22017(5) 0.0197(3) Uani 1 1 d . . . . .
C111 C 0.29655(12) 1.01199(10) 0.24142(5) 0.0201(3) Uani 1 1 d . . . . .
C112 C 0.20582(11) 0.95614(10) 0.22863(5) 0.0185(3) Uani 1 1 d . . . . .
C113 C 0.03268(11) 0.91250(10) 0.23802(5) 0.0183(3) Uani 1 1 d . . . . .
C114 C -0.06410(11) 0.91737(10) 0.26264(5) 0.0194(3) Uani 1 1 d . . . . .
C115 C -0.13031(12) 0.85127(10) 0.24220(5) 0.0196(3) Uani 1 1 d . . . . .
C116 C -0.07212(11) 0.80707(10) 0.20566(5) 0.0182(3) Uani 1 1 d . . . . .
C117 C -0.19314(12) 0.58234(11) 0.11387(6) 0.0226(3) Uani 1 1 d . . . . .
H117 H -0.249149 0.602158 0.132984 0.027 Uiso 1 1 calc R . . . .
C118 C -0.20738(12) 0.51388(11) 0.08010(6) 0.0250(3) Uani 1 1 d . . . . .
H118 H -0.274446 0.486836 0.075846 0.030 Uiso 1 1 calc R . . . .
C119 C -0.12469(12) 0.48422(10) 0.05233(6) 0.0250(3) Uani 1 1 d . . . . .
H119 H -0.137118 0.438941 0.028658 0.030 Uiso 1 1 calc R . . . .
C120 C -0.02479(12) 0.51977(10) 0.05873(6) 0.0217(3) Uani 1 1 d . . . . .
H120 H 0.032223 0.497555 0.041029 0.026 Uiso 1 1 calc R . . . .
C121 C 0.40208(12) 0.58671(10) 0.05942(6) 0.0221(3) Uani 1 1 d . . . . .
H121 H 0.357465 0.541936 0.045552 0.026 Uiso 1 1 calc R . . . .
C122 C 0.50734(12) 0.58978(11) 0.04958(6) 0.0248(3) Uani 1 1 d . . . . .
H122 H 0.535399 0.546748 0.028217 0.030 Uiso 1 1 calc R . . . .
C123 C 0.57409(12) 0.65545(10) 0.07056(6) 0.0227(3) Uani 1 1 d . . . . .
H123 H 0.645734 0.656798 0.062320 0.027 Uiso 1 1 calc R . . . .
C124 C 0.53765(11) 0.71763(10) 0.10274(5) 0.0198(3) Uani 1 1 d . . . . .
H124 H 0.583658 0.760044 0.117817 0.024 Uiso 1 1 calc R . . . .
C125 C 0.48344(12) 1.00666(11) 0.22858(6) 0.0254(3) Uani 1 1 d . . . . .
H125 H 0.542849 0.979230 0.214972 0.030 Uiso 1 1 calc R . . . .
C126 C 0.49335(13) 1.08241(12) 0.25770(6) 0.0309(4) Uani 1 1 d . . . . .
H126 H 0.561081 1.106668 0.264458 0.037 Uiso 1 1 calc R . . . .
C127 C 0.40605(14) 1.12371(12) 0.27726(6) 0.0305(4) Uani 1 1 d . . . . .
H127 H 0.415362 1.176452 0.296202 0.037 Uiso 1 1 calc R . . . .
C128 C 0.30585(13) 1.08901(11) 0.26949(6) 0.0245(3) Uani 1 1 d . . . . .
H128 H 0.246318 1.116758 0.282802 0.029 Uiso 1 1 calc R . . . .
C129 C -0.09852(13) 0.97440(11) 0.29942(6) 0.0248(3) Uani 1 1 d . . . . .
H129 H -0.053681 1.018833 0.313465 0.030 Uiso 1 1 calc R . . . .
C130 C -0.19971(14) 0.96340(12) 0.31430(6) 0.0305(4) Uani 1 1 d . . . . .
H130 H -0.225014 1.001077 0.339040 0.037 Uiso 1 1 calc R . . . .
C131 C -0.26649(13) 0.89746(12) 0.29362(6) 0.0305(4) Uani 1 1 d . . . . .
H131 H -0.336022 0.892064 0.304515 0.037 Uiso 1 1 calc R . . . .
C132 C -0.23305(12) 0.84047(11) 0.25784(6) 0.0246(3) Uani 1 1 d . . . . .
H132 H -0.278005 0.795592 0.244313 0.030 Uiso 1 1 calc R . . . .
Na Na 0.72198(4) 0.16901(4) 0.10720(2) 0.01891(12) Uani 1 1 d . . . . .
N11 N 0.55146(10) 0.16851(8) 0.04627(4) 0.0192(2) Uani 1 1 d . . . . .
N12 N 0.88982(10) 0.17010(9) 0.16789(5) 0.0250(3) Uani 1 1 d . . . . .
O1 O 0.60024(8) 0.04462(7) 0.12540(4) 0.0214(2) Uani 1 1 d . . . . .
O2 O 0.80666(8) 0.01836(7) 0.10985(4) 0.0249(2) Uani 1 1 d . . . . .
O3 O 0.77249(8) 0.14705(7) 0.02134(4) 0.0217(2) Uani 1 1 d . . . . .
O4 O 0.85581(8) 0.27876(7) 0.08109(4) 0.0223(2) Uani 1 1 d . . . . .
O5 O 0.61841(9) 0.31164(8) 0.11357(4) 0.0261(2) Uani 1 1 d . . . . .
O6 O 0.67091(9) 0.20513(8) 0.19086(4) 0.0279(2) Uani 1 1 d . . . . .
C201 C 0.49231(12) 0.08569(10) 0.05492(6) 0.0231(3) Uani 1 1 d . . . . .
H20A H 0.522265 0.036181 0.035924 0.028 Uiso 1 1 calc R . . . .
H20B H 0.418553 0.094169 0.043665 0.028 Uiso 1 1 calc R . . . .
C202 C 0.49525(12) 0.06019(11) 0.10805(6) 0.0236(3) Uani 1 1 d . . . . .
H20C H 0.463871 0.109022 0.127045 0.028 Uiso 1 1 calc R . . . .
H20D H 0.453012 0.005278 0.112545 0.028 Uiso 1 1 calc R . . . .
C203 C 0.63794(13) -0.04296(10) 0.11540(6) 0.0260(3) Uani 1 1 d . . . . .
H20E H 0.635523 -0.054225 0.080121 0.031 Uiso 1 1 calc R . . . .
H20F H 0.594394 -0.088688 0.131195 0.031 Uiso 1 1 calc R . . . .
C204 C 0.74884(13) -0.04728(11) 0.13500(6) 0.0272(3) Uani 1 1 d . . . . .
H20G H 0.751418 -0.034503 0.170134 0.033 Uiso 1 1 calc R . . . .
H20H H 0.778530 -0.107741 0.129758 0.033 Uiso 1 1 calc R . . . .
C205 C 0.91408(13) 0.02516(12) 0.12608(7) 0.0315(4) Uani 1 1 d . . . . .
H20I H 0.954599 0.055128 0.100795 0.038 Uiso 1 1 calc R . . . .
H20J H 0.943137 -0.035917 0.130829 0.038 Uiso 1 1 calc R . . . .
C206 C 0.92719(13) 0.07709(12) 0.17275(7) 0.0322(4) Uani 1 1 d . . . . .
H20K H 0.887816 0.046518 0.198223 0.039 Uiso 1 1 calc R . . . .
H20L H 1.002206 0.077508 0.183038 0.039 Uiso 1 1 calc R . . . .
C207 C 0.58890(12) 0.17152(10) -0.00333(5) 0.0224(3) Uani 1 1 d . . . . .
H20M H 0.602969 0.234654 -0.012174 0.027 Uiso 1 1 calc R . . . .
H20N H 0.533207 0.148519 -0.025794 0.027 Uiso 1 1 calc R . . . .
C208 C 0.68772(12) 0.11663(11) -0.00933(5) 0.0234(3) Uani 1 1 d . . . . .
H20O H 0.672823 0.053009 -0.001896 0.028 Uiso 1 1 calc R . . . .
H20P H 0.708618 0.120033 -0.043430 0.028 Uiso 1 1 calc R . . . .
C209 C 0.82764(12) 0.22200(11) 0.00225(6) 0.0237(3) Uani 1 1 d . . . . .
H20Q H 0.778630 0.272224 -0.004645 0.028 Uiso 1 1 calc R . . . .
H20R H 0.861172 0.205009 -0.028188 0.028 Uiso 1 1 calc R . . . .
C210 C 0.90888(12) 0.24942(11) 0.03942(6) 0.0241(3) Uani 1 1 d . . . . .
H21A H 0.955208 0.198052 0.047761 0.029 Uiso 1 1 calc R . . . .
H21B H 0.952394 0.298608 0.026814 0.029 Uiso 1 1 calc R . . . .
C211 C 0.92445(13) 0.30665(11) 0.12030(6) 0.0272(3) Uani 1 1 d . . . . .
H21C H 0.884867 0.344257 0.142871 0.033 Uiso 1 1 calc R . . . .
H21D H 0.981605 0.343696 0.107466 0.033 Uiso 1 1 calc R . . . .
C212 C 0.97128(12) 0.22746(12) 0.14748(6) 0.0292(4) Uani 1 1 d . . . . .
H21E H 1.013654 0.191421 0.125281 0.035 Uiso 1 1 calc R . . . .
H21F H 1.018515 0.249563 0.173970 0.035 Uiso 1 1 calc R . . . .
C213 C 0.48765(12) 0.24796(10) 0.05681(6) 0.0233(3) Uani 1 1 d . . . . .
H21G H 0.440417 0.233747 0.083434 0.028 Uiso 1 1 calc R . . . .
H21H H 0.443617 0.263370 0.027875 0.028 Uiso 1 1 calc R . . . .
C214 C 0.55501(13) 0.32803(10) 0.07103(6) 0.0265(3) Uani 1 1 d . . . . .
H21I H 0.600895 0.343111 0.044027 0.032 Uiso 1 1 calc R . . . .
H21J H 0.509177 0.380348 0.076629 0.032 Uiso 1 1 calc R . . . .
C215 C 0.56298(14) 0.31901(13) 0.15726(6) 0.0331(4) Uani 1 1 d . . . . .
H21K H 0.502404 0.277485 0.156626 0.040 Uiso 1 1 calc R . . . .
H21L H 0.536678 0.380975 0.161246 0.040 Uiso 1 1 calc R . . . .
C216 C 0.63791(15) 0.29540(12) 0.19804(6) 0.0339(4) Uani 1 1 d . . . . .
H21M H 0.699063 0.336281 0.198314 0.041 Uiso 1 1 calc R . . . .
H21N H 0.603101 0.301058 0.229348 0.041 Uiso 1 1 calc R . . . .
C217 C 0.74731(14) 0.17506(12) 0.22609(6) 0.0307(4) Uani 1 1 d . . . . .
H21O H 0.745733 0.108708 0.227629 0.037 Uiso 1 1 calc R . . . .
H21P H 0.729159 0.198432 0.258248 0.037 Uiso 1 1 calc R . . . .
C218 C 0.85693(14) 0.20549(13) 0.21460(6) 0.0308(4) Uani 1 1 d . . . . .
H21Q H 0.859077 0.271874 0.213811 0.037 Uiso 1 1 calc R . . . .
H21R H 0.906650 0.184903 0.240490 0.037 Uiso 1 1 calc R . . . .
Cl1 Cl 0.24248(4) 0.16773(6) 0.13004(2) 0.0668(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22796(4) 0.34800(4) 0.06910(3) 0.06297(18) Uani 1 1 d . . . . .
C1S C 0.19980(14) 0.16686(14) 0.07000(7) 0.0389(4) Uani 1 1 d . . . . .
C2S C 0.19542(13) 0.24517(13) 0.04366(7) 0.0347(4) Uani 1 1 d . . . . .
C3S C 0.16185(14) 0.24332(15) -0.00493(8) 0.0417(5) Uani 1 1 d . . . . .
H3S H 0.159257 0.297132 -0.023344 0.050 Uiso 1 1 calc R . . . .
C4S C 0.13275(16) 0.16353(16) -0.02579(8) 0.0475(5) Uani 1 1 d . . . . .
H4S H 0.109568 0.162193 -0.058764 0.057 Uiso 1 1 calc R . . . .
C5S C 0.13674(17) 0.08528(16) 0.00049(9) 0.0534(6) Uani 1 1 d . . . . .
H5S H 0.116574 0.030271 -0.014468 0.064 Uiso 1 1 calc R . . . .
C6S C 0.16995(15) 0.08612(14) 0.04860(9) 0.0470(5) Uani 1 1 d . . . . .
H6S H 0.172310 0.032052 0.066790 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V O 1.5992(10) . ?
V N1 2.0247(12) . ?
V N2 2.0337(12) . ?
V N3 2.0236(12) . ?
V N4 2.0372(12) . ?
N1 C101 1.3873(18) . ?
N1 C104 1.3928(18) . ?
N2 C105 1.3816(18) . ?
N2 C108 1.3846(18) . ?
N3 C109 1.3884(18) . ?
N3 C112 1.3886(18) . ?
N4 C113 1.3834(18) . ?
N4 C116 1.3829(18) . ?
N5 C101 1.3137(19) . ?
N5 C116 1.3457(19) . ?
N6 C104 1.3085(19) . ?
N6 C105 1.3483(19) . ?
N7 C108 1.3498(18) . ?
N7 C109 1.3135(19) . ?
N8 C112 1.3108(19) . ?
N8 C113 1.3461(19) . ?
C101 C102 1.458(2) . ?
C102 C103 1.395(2) . ?
C102 C117 1.391(2) . ?
C103 C104 1.459(2) . ?
C103 C120 1.388(2) . ?
C105 C106 1.430(2) . ?
C106 C107 1.411(2) . ?
C106 C121 1.403(2) . ?
C107 C108 1.431(2) . ?
C107 C124 1.403(2) . ?
C109 C110 1.465(2) . ?
C110 C111 1.396(2) . ?
C110 C125 1.391(2) . ?
C111 C112 1.460(2) . ?
C111 C128 1.389(2) . ?
C113 C114 1.432(2) . ?
C114 C115 1.405(2) . ?
C114 C129 1.407(2) . ?
C115 C116 1.434(2) . ?
C115 C132 1.404(2) . ?
C117 C118 1.391(2) . ?
C118 C119 1.397(2) . ?
C119 C120 1.387(2) . ?
C121 C122 1.380(2) . ?
C122 C123 1.410(2) . ?
C123 C124 1.376(2) . ?
C125 C126 1.390(2) . ?
C126 C127 1.398(2) . ?
C127 C128 1.390(2) . ?
C129 C130 1.378(2) . ?
C130 C131 1.410(2) . ?
C131 C132 1.382(2) . ?
Na N11 2.7091(13) . ?
Na N12 2.6785(14) . ?
Na O1 2.4810(12) . ?
Na O2 2.4918(12) . ?
Na O3 2.5034(12) . ?
Na O4 2.4892(12) . ?
Na O5 2.5123(12) . ?
Na O6 2.4841(12) . ?
N11 C201 1.4705(19) . ?
N11 C207 1.4686(19) . ?
N11 C213 1.4717(19) . ?
N12 C206 1.470(2) . ?
N12 C212 1.473(2) . ?
N12 C218 1.470(2) . ?
O1 C202 1.4277(18) . ?
O1 C203 1.4214(18) . ?
O2 C204 1.4211(19) . ?
O2 C205 1.4323(19) . ?
O3 C208 1.4270(18) . ?
O3 C209 1.4305(18) . ?
O4 C210 1.4248(19) . ?
O4 C211 1.4336(18) . ?
O5 C214 1.428(2) . ?
O5 C215 1.425(2) . ?
O6 C216 1.425(2) . ?
O6 C217 1.428(2) . ?
C201 C202 1.517(2) . ?
C203 C204 1.501(2) . ?
C205 C206 1.510(3) . ?
C207 C208 1.517(2) . ?
C209 C210 1.493(2) . ?
C211 C212 1.512(2) . ?
C213 C214 1.515(2) . ?
C215 C216 1.497(3) . ?
C217 C218 1.514(2) . ?
Cl1 C1S 1.731(2) . ?
Cl2 C2S 1.7313(19) . ?
C1S C2S 1.376(3) . ?
C1S C6S 1.389(3) . ?
C2S C3S 1.398(3) . ?
C3S C4S 1.368(3) . ?
C4S C5S 1.374(3) . ?
C5S C6S 1.384(3) . ?

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
O V N1 105.56(5) . . ?
O V N2 105.89(5) . . ?
O V N3 105.68(5) . . ?
O V N4 107.57(5) . . ?
N1 V N2 85.69(5) . . ?
N1 V N4 85.17(5) . . ?
N2 V N4 146.53(5) . . ?
N3 V N1 148.76(5) . . ?
N3 V N2 85.48(5) . . ?
N3 V N4 85.87(5) . . ?
C101 N1 V 125.55(10) . . ?
C101 N1 C104 107.84(12) . . ?
C104 N1 V 123.56(10) . . ?
C105 N2 V 124.67(9) . . ?
C105 N2 C108 107.79(12) . . ?
C108 N2 V 125.69(9) . . ?
C109 N3 V 125.67(9) . . ?
C109 N3 C112 107.97(12) . . ?
C112 N3 V 124.00(9) . . ?
C113 N4 V 125.46(10) . . ?
C116 N4 V 126.47(9) . . ?
C116 N4 C113 107.57(12) . . ?
C101 N5 C116 121.99(13) . . ?
C104 N6 C105 122.18(13) . . ?
C109 N7 C108 122.12(13) . . ?
C112 N8 C113 122.23(13) . . ?
N1 C101 C102 109.22(12) . . ?
N5 C101 N1 127.92(13) . . ?
N5 C101 C102 122.86(13) . . ?
C103 C102 C101 106.95(12) . . ?
C117 C102 C101 132.11(14) . . ?
C117 C102 C103 120.94(14) . . ?
C102 C103 C104 107.00(13) . . ?
C120 C103 C102 121.41(13) . . ?
C120 C103 C104 131.59(14) . . ?
N1 C104 C103 108.93(12) . . ?
N6 C104 N1 128.15(13) . . ?
N6 C104 C103 122.90(13) . . ?
N2 C105 C106 109.44(12) . . ?
N6 C105 N2 127.47(13) . . ?
N6 C105 C106 123.06(13) . . ?
C107 C106 C105 106.76(12) . . ?
C121 C106 C105 132.13(14) . . ?
C121 C106 C107 121.06(13) . . ?
C106 C107 C108 106.71(12) . . ?
C124 C107 C106 120.46(13) . . ?
C124 C107 C108 132.71(14) . . ?
N2 C108 C107 109.29(12) . . ?
N7 C108 N2 127.46(13) . . ?
N7 C108 C107 123.23(13) . . ?
N3 C109 C110 109.00(12) . . ?
N7 C109 N3 127.92(13) . . ?
N7 C109 C110 123.07(13) . . ?
C111 C110 C109 106.82(13) . . ?
C125 C110 C109 132.27(14) . . ?
C125 C110 C111 120.91(14) . . ?
C110 C111 C112 106.88(13) . . ?
C128 C111 C110 121.87(14) . . ?
C128 C111 C112 131.24(14) . . ?
N3 C112 C111 109.14(12) . . ?
N8 C112 N3 128.11(13) . . ?
N8 C112 C111 122.59(13) . . ?
N4 C113 C114 109.44(13) . . ?
N8 C113 N4 127.41(13) . . ?
N8 C113 C114 123.15(13) . . ?
C115 C114 C113 106.85(13) . . ?
C115 C114 C129 121.12(14) . . ?
C129 C114 C113 132.01(14) . . ?
C114 C115 C116 106.70(13) . . ?
C132 C115 C114 120.81(14) . . ?
C132 C115 C116 132.48(14) . . ?
N4 C116 C115 109.44(12) . . ?
N5 C116 N4 127.33(13) . . ?
N5 C116 C115 123.22(13) . . ?
C102 C117 C118 117.66(14) . . ?
C117 C118 C119 121.12(14) . . ?
C120 C119 C118 121.11(14) . . ?
C119 C120 C103 117.66(14) . . ?
C122 C121 C106 117.60(14) . . ?
C121 C122 C123 121.37(14) . . ?
C124 C123 C122 121.41(14) . . ?
C123 C124 C107 118.02(14) . . ?
C126 C125 C110 117.30(15) . . ?
C125 C126 C127 121.56(15) . . ?
C128 C127 C126 121.17(15) . . ?
C111 C128 C127 117.10(15) . . ?
C130 C129 C114 117.52(15) . . ?
C129 C130 C131 121.45(15) . . ?
C132 C131 C130 121.47(15) . . ?
C131 C132 C115 117.63(15) . . ?
N12 Na N11 179.61(5) . . ?
O1 Na N11 68.19(4) . . ?
O1 Na N12 111.76(4) . . ?
O1 Na O2 66.10(4) . . ?
O1 Na O3 106.10(4) . . ?
O1 Na O4 171.95(4) . . ?
O1 Na O5 106.46(4) . . ?
O1 Na O6 77.74(4) . . ?
O2 Na N11 110.78(4) . . ?
O2 Na N12 69.49(4) . . ?
O2 Na O3 77.59(4) . . ?
O2 Na O5 171.48(4) . . ?
O3 Na N11 68.64(4) . . ?
O3 Na N12 111.72(4) . . ?
O3 Na O5 109.24(4) . . ?
O4 Na N11 111.48(4) . . ?
O4 Na N12 68.63(4) . . ?
O4 Na O2 107.42(4) . . ?
O4 Na O3 67.04(4) . . ?
O4 Na O5 80.34(4) . . ?
O5 Na N11 68.41(4) . . ?
O5 Na N12 111.28(4) . . ?
O6 Na N11 110.51(4) . . ?
O6 Na N12 69.11(4) . . ?
O6 Na O2 107.14(4) . . ?
O6 Na O3 174.97(4) . . ?
O6 Na O4 109.37(4) . . ?
O6 Na O5 66.21(4) . . ?
C201 N11 Na 107.90(9) . . ?
C201 N11 C213 110.64(12) . . ?
C207 N11 Na 107.58(9) . . ?
C207 N11 C201 111.24(12) . . ?
C207 N11 C213 111.07(12) . . ?
C213 N11 Na 108.25(9) . . ?
C206 N12 Na 107.58(9) . . ?
C206 N12 C212 110.56(13) . . ?
C212 N12 Na 108.87(9) . . ?
C218 N12 Na 107.92(9) . . ?
C218 N12 C206 111.03(13) . . ?
C218 N12 C212 110.76(13) . . ?
C202 O1 Na 113.43(8) . . ?
C203 O1 Na 115.36(9) . . ?
C203 O1 C202 113.82(12) . . ?
C204 O2 Na 113.75(9) . . ?
C204 O2 C205 113.73(12) . . ?
C205 O2 Na 110.82(9) . . ?
C208 O3 Na 113.08(9) . . ?
C208 O3 C209 113.65(11) . . ?
C209 O3 Na 113.16(9) . . ?
C210 O4 Na 112.47(9) . . ?
C210 O4 C211 113.97(12) . . ?
C211 O4 Na 112.27(9) . . ?
C214 O5 Na 111.86(9) . . ?
C215 O5 Na 113.69(10) . . ?
C215 O5 C214 113.74(12) . . ?
C216 O6 Na 114.96(10) . . ?
C216 O6 C217 113.53(13) . . ?
C217 O6 Na 111.95(10) . . ?
N11 C201 C202 111.80(12) . . ?
O1 C202 C201 111.08(12) . . ?
O1 C203 C204 106.88(13) . . ?
O2 C204 C203 107.01(12) . . ?
O2 C205 C206 112.49(13) . . ?
N12 C206 C205 112.23(13) . . ?
N11 C207 C208 112.51(12) . . ?
O3 C208 C207 112.38(12) . . ?
O3 C209 C210 107.36(12) . . ?
O4 C210 C209 107.66(12) . . ?
O4 C211 C212 111.85(13) . . ?
N12 C212 C211 111.79(13) . . ?
N11 C213 C214 111.84(12) . . ?
O5 C214 C213 112.39(13) . . ?
O5 C215 C216 107.37(14) . . ?
O6 C216 C215 107.53(13) . . ?
O6 C217 C218 112.20(14) . . ?
N12 C218 C217 111.69(13) . . ?
C2S C1S Cl1 120.52(17) . . ?
C2S C1S C6S 120.21(19) . . ?
C6S C1S Cl1 119.26(17) . . ?
C1S C2S Cl2 122.02(16) . . ?
C1S C2S C3S 119.90(18) . . ?
C3S C2S Cl2 118.07(16) . . ?
C4S C3S C2S 119.6(2) . . ?
C3S C4S C5S 120.6(2) . . ?
C4S C5S C6S 120.4(2) . . ?
C5S C6S C1S 119.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_compound_source        no
_chemical_properties_physical    ', Air-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_CuPccrypt222Na
_database_code_depnum_ccdc_archive 'CCDC 1528923'
_audit_update_record             
;
2017-01-21 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'copper phthalocyanine salt with cryptand[2,2,2] sodium cations, dichlorobenzene solvate'
_chemical_name_common            no
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H16 Cu N8, C18 H36 N2 Na O6, C6 H4 Cl2'
_chemical_formula_sum            'C56 H56 Cl2 Cu N10 Na O6'
_chemical_formula_weight         1122.53

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'
Cu Cu 0.3201 1.2651 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.5241(8)
_cell_length_b                   12.6333(10)
_cell_length_c                   19.1273(10)
_cell_angle_alpha                81.244(5)
_cell_angle_beta                 72.634(5)
_cell_angle_gamma                64.528(7)
_cell_volume                     2606.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4342
_cell_measurement_theta_min      1.8630
_cell_measurement_theta_max      26.7380

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.024
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.987
_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 0.971
_oxdiff_exptl_absorpt_empirical_full_max 1.129
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_measurement_method       'ω scans'
_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_reflns_number            21481
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         29.089
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11830
_reflns_number_gt                7575
_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)+(0.0260P)²+0.2590P]
 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         11830
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Cu1 Cu 0.0000 0.0000 0.0000 0.01812(13) Uani 1 2 d S . P . .
N101 N -0.0876(2) 0.1102(2) 0.08020(13) 0.0183(6) Uani 1 1 d . . . . .
N102 N -0.1364(2) -0.0205(2) 0.17999(14) 0.0205(6) Uani 1 1 d . . . . .
C109 C -0.0863(3) -0.1143(3) 0.13980(17) 0.0203(7) Uani 1 1 d . . . . .
C111 C -0.0234(3) -0.3063(3) 0.11363(17) 0.0197(7) Uani 1 1 d . . . . .
N104 N 0.0725(2) -0.2886(2) -0.01630(14) 0.0211(6) Uani 1 1 d . . . . .
N103 N -0.0283(2) -0.1245(2) 0.06565(13) 0.0183(6) Uani 1 1 d . . . . .
C110 C -0.0828(3) -0.2279(3) 0.17056(17) 0.0211(7) Uani 1 1 d . . . . .
C104 C -0.1365(2) 0.0834(3) 0.15189(16) 0.0189(7) Uani 1 1 d . . . . .
C112 C 0.0116(3) -0.2400(3) 0.04755(17) 0.0196(7) Uani 1 1 d . . . . .
C101 C -0.1071(2) 0.2266(3) 0.07569(17) 0.0196(7) Uani 1 1 d . . . . .
C116 C -0.0010(3) -0.4245(3) 0.12620(18) 0.0277(8) Uani 1 1 d . . . . .
H116 H 0.0386 -0.4780 0.0872 0.033 Uiso 1 1 calc R U . . .
C114 C -0.0996(3) -0.3820(3) 0.25484(19) 0.0320(9) Uani 1 1 d . . . . .
H114 H -0.1252 -0.4098 0.3032 0.038 Uiso 1 1 calc R U . . .
C102 C -0.1689(3) 0.2760(3) 0.14734(17) 0.0204(7) Uani 1 1 d . . . . .
C108 C -0.2440(3) 0.2044(3) 0.26958(17) 0.0244(7) Uani 1 1 d . . . . .
H108 H -0.2567 0.1432 0.3016 0.029 Uiso 1 1 calc R U . . .
C107 C -0.2807(3) 0.3138(3) 0.29573(18) 0.0273(8) Uani 1 1 d . . . . .
H107 H -0.3205 0.3290 0.3461 0.033 Uiso 1 1 calc R U . . .
C103 C -0.1879(3) 0.1856(3) 0.19514(17) 0.0201(7) Uani 1 1 d . . . . .
C106 C -0.2592(3) 0.4031(3) 0.24802(18) 0.0277(8) Uani 1 1 d . . . . .
H106 H -0.2828 0.4772 0.2674 0.033 Uiso 1 1 calc R U . . .
C105 C -0.2052(3) 0.3864(3) 0.17416(18) 0.0248(8) Uani 1 1 d . . . . .
H105 H -0.1929 0.4481 0.1424 0.030 Uiso 1 1 calc R U . . .
C115 C -0.0387(3) -0.4612(3) 0.19772(19) 0.0316(9) Uani 1 1 d . . . . .
H115 H -0.0228 -0.5417 0.2082 0.038 Uiso 1 1 calc R U . . .
C113 C -0.1235(3) -0.2641(3) 0.24246(18) 0.0283(8) Uani 1 1 d . . . . .
H113 H -0.1657 -0.2102 0.2812 0.034 Uiso 1 1 calc R U . . .
Cu2 Cu 0.0000 0.0000 0.5000 0.02073(14) Uani 1 2 d S . P . .
N203 N -0.1334(2) -0.0128(2) 0.47450(13) 0.0212(6) Uani 1 1 d . . . . .
N201 N -0.0886(2) 0.1696(2) 0.50323(13) 0.0206(6) Uani 1 1 d . . . . .
N204 N -0.0549(2) -0.2233(2) 0.46238(13) 0.0212(6) Uani 1 1 d . . . . .
C209 C -0.2396(3) 0.0804(3) 0.46410(16) 0.0213(7) Uani 1 1 d . . . . .
C203 C -0.2320(3) 0.3554(3) 0.49141(16) 0.0221(7) Uani 1 1 d . . . . .
N202 N -0.2721(2) 0.1922(2) 0.46994(13) 0.0234(6) Uani 1 1 d . . . . .
C205 C -0.1444(3) 0.4748(3) 0.52276(17) 0.0250(7) Uani 1 1 d . . . . .
H205 H -0.0810 0.4816 0.5368 0.030 Uiso 1 1 calc R U . . .
C213 C -0.4258(3) 0.0920(3) 0.42383(16) 0.0248(7) Uani 1 1 d . . . . .
H213 H -0.4694 0.1748 0.4261 0.030 Uiso 1 1 calc R U . . .
C204 C -0.2004(3) 0.2336(3) 0.48743(16) 0.0227(7) Uani 1 1 d . . . . .
C212 C -0.1367(3) -0.1150(3) 0.45955(16) 0.0220(7) Uani 1 1 d . . . . .
C208 C -0.3338(3) 0.4568(3) 0.48081(18) 0.0289(8) Uani 1 1 d . . . . .
H208 H -0.3977 0.4509 0.4668 0.035 Uiso 1 1 calc R U . . .
C201 C -0.0497(3) 0.2482(3) 0.51853(16) 0.0212(7) Uani 1 1 d . . . . .
C211 C -0.2504(3) -0.0859(3) 0.43867(16) 0.0214(7) Uani 1 1 d . . . . .
C202 C -0.1373(3) 0.3651(3) 0.51204(16) 0.0211(7) Uani 1 1 d . . . . .
C215 C -0.4068(3) -0.0989(3) 0.39944(17) 0.0277(8) Uani 1 1 d . . . . .
H215 H -0.4406 -0.1439 0.3850 0.033 Uiso 1 1 calc R U . . .
C216 C -0.2952(3) -0.1558(3) 0.41722(16) 0.0259(8) Uani 1 1 d . . . . .
H216 H -0.2516 -0.2386 0.4148 0.031 Uiso 1 1 calc R U . . .
C210 C -0.3132(3) 0.0344(3) 0.44210(16) 0.0224(7) Uani 1 1 d . . . . .
C207 C -0.3392(3) 0.5640(3) 0.49111(18) 0.0337(9) Uani 1 1 d . . . . .
H207 H -0.4072 0.6331 0.4837 0.040 Uiso 1 1 calc R U . . .
C214 C -0.4705(3) 0.0225(3) 0.40229(17) 0.0277(8) Uani 1 1 d . . . . .
H214 H -0.5461 0.0585 0.3892 0.033 Uiso 1 1 calc R U . . .
C206 C -0.2449(3) 0.5732(3) 0.51267(18) 0.0327(8) Uani 1 1 d . . . . .
H206 H -0.2510 0.6484 0.5203 0.039 Uiso 1 1 calc R U . . .
Na3 Na 0.32288(10) 0.12920(10) 0.19946(6) 0.0206(3) Uani 1 1 d . . . . .
O301 O 0.12025(17) 0.25981(17) 0.27847(11) 0.0230(5) Uani 1 1 d . . . . .
O304 O 0.24178(17) 0.29488(17) 0.10691(11) 0.0228(5) Uani 1 1 d . . . . .
O303 O 0.26641(17) 0.06558(18) 0.10572(11) 0.0244(5) Uani 1 1 d . . . . .
O302 O 0.34768(18) 0.22968(18) 0.29055(11) 0.0251(5) Uani 1 1 d . . . . .
O305 O 0.42093(18) -0.05316(18) 0.27737(12) 0.0269(5) Uani 1 1 d . . . . .
O306 O 0.53022(18) -0.01380(19) 0.13322(12) 0.0290(5) Uani 1 1 d . . . . .
N301 N 0.1723(2) 0.0160(2) 0.26242(14) 0.0221(6) Uani 1 1 d . . . . .
N302 N 0.4762(2) 0.2380(2) 0.13603(14) 0.0232(6) Uani 1 1 d . . . . .
C310 C 0.2360(3) 0.2493(3) 0.04503(17) 0.0274(8) Uani 1 1 d . . . . .
H31A H 0.3191 0.2116 0.0121 0.033 Uiso 1 1 calc R U . . .
H31B H 0.1844 0.3132 0.0172 0.033 Uiso 1 1 calc R U . . .
C311 C 0.2995(3) 0.3747(3) 0.08918(17) 0.0261(8) Uani 1 1 d . . . . .
H31C H 0.2686 0.4276 0.1306 0.031 Uiso 1 1 calc R U . . .
H31D H 0.2774 0.4234 0.0458 0.031 Uiso 1 1 calc R U . . .
C304 C 0.2394(3) 0.3328(3) 0.31342(18) 0.0330(8) Uani 1 1 d . . . . .
H30A H 0.2274 0.3901 0.2719 0.040 Uiso 1 1 calc R U . . .
H30B H 0.2461 0.3696 0.3531 0.040 Uiso 1 1 calc R U . . .
C312 C 0.4379(3) 0.3123(3) 0.07320(17) 0.0263(8) Uani 1 1 d . . . . .
H31E H 0.4696 0.2630 0.0299 0.032 Uiso 1 1 calc R U . . .
H31F H 0.4738 0.3711 0.0615 0.032 Uiso 1 1 calc R U . . .
C313 C 0.2417(3) -0.0967(3) 0.29548(18) 0.0273(8) Uani 1 1 d . . . . .
H31G H 0.2866 -0.1567 0.2573 0.033 Uiso 1 1 calc R U . . .
H31H H 0.1838 -0.1226 0.3336 0.033 Uiso 1 1 calc R U . . .
C309 C 0.1819(3) 0.1616(3) 0.07330(17) 0.0266(8) Uani 1 1 d . . . . .
H30C H 0.1027 0.1974 0.1102 0.032 Uiso 1 1 calc R U . . .
H30D H 0.1672 0.1341 0.0327 0.032 Uiso 1 1 calc R U . . .
C316 C 0.5996(3) -0.0973(3) 0.17943(18) 0.0307(8) Uani 1 1 d . . . . .
H31I H 0.6301 -0.0589 0.2056 0.037 Uiso 1 1 calc R U . . .
H31J H 0.6708 -0.1607 0.1498 0.037 Uiso 1 1 calc R U . . .
C308 C 0.2287(3) -0.0282(3) 0.13127(18) 0.0297(8) Uani 1 1 d . . . . .
H30E H 0.3008 -0.1001 0.1375 0.036 Uiso 1 1 calc R U . . .
H30F H 0.1973 -0.0433 0.0938 0.036 Uiso 1 1 calc R U . . .
C302 C 0.0249(3) 0.2190(3) 0.29572(18) 0.0277(8) Uani 1 1 d . . . . .
H30G H -0.0069 0.2306 0.2523 0.033 Uiso 1 1 calc R U . . .
H30H H -0.0434 0.2658 0.3358 0.033 Uiso 1 1 calc R U . . .
C314 C 0.3322(3) -0.0875(3) 0.32957(18) 0.0294(8) Uani 1 1 d . . . . .
H31K H 0.2868 -0.0295 0.3689 0.035 Uiso 1 1 calc R U . . .
H31L H 0.3749 -0.1644 0.3522 0.035 Uiso 1 1 calc R U . . .
C305 C 0.4571(3) 0.2498(3) 0.26688(17) 0.0286(8) Uani 1 1 d . . . . .
H30I H 0.5286 0.1738 0.2659 0.034 Uiso 1 1 calc R U . . .
H30J H 0.4558 0.2995 0.3027 0.034 Uiso 1 1 calc R U . . .
C301 C 0.0700(3) 0.0903(3) 0.31898(18) 0.0275(8) Uani 1 1 d . . . . .
H30K H 0.0964 0.0798 0.3644 0.033 Uiso 1 1 calc R U . . .
H30L H 0.0018 0.0653 0.3299 0.033 Uiso 1 1 calc R U . . .
C303 C 0.1334(3) 0.2983(3) 0.34023(17) 0.0311(8) Uani 1 1 d . . . . .
H30M H 0.1494 0.2344 0.3779 0.037 Uiso 1 1 calc R U . . .
H30N H 0.0578 0.3660 0.3621 0.037 Uiso 1 1 calc R U . . .
C317 C 0.5977(3) 0.0431(3) 0.08039(18) 0.0352(9) Uani 1 1 d . . . . .
H31M H 0.5608 0.0718 0.0384 0.042 Uiso 1 1 calc R U . . .
H31N H 0.6830 -0.0146 0.0619 0.042 Uiso 1 1 calc R U . . .
C318 C 0.5993(3) 0.1447(3) 0.11168(18) 0.0300(8) Uani 1 1 d . . . . .
H31O H 0.6360 0.1160 0.1538 0.036 Uiso 1 1 calc R U . . .
H31P H 0.6515 0.1775 0.0740 0.036 Uiso 1 1 calc R U . . .
C315 C 0.5172(3) -0.1464(3) 0.23295(19) 0.0309(8) Uani 1 1 d . . . . .
H31Q H 0.4828 -0.1806 0.2067 0.037 Uiso 1 1 calc R U . . .
H31R H 0.5635 -0.2089 0.2639 0.037 Uiso 1 1 calc R U . . .
C307 C 0.1309(3) -0.0033(3) 0.20281(18) 0.0277(8) Uani 1 1 d . . . . .
H30O H 0.0578 0.0671 0.1963 0.033 Uiso 1 1 calc R U . . .
H30P H 0.1068 -0.0703 0.2167 0.033 Uiso 1 1 calc R U . . .
C306 C 0.4721(3) 0.3089(3) 0.19184(17) 0.0277(8) Uani 1 1 d . . . . .
H30Q H 0.4028 0.3867 0.1932 0.033 Uiso 1 1 calc R U . . .
H30R H 0.5487 0.3212 0.1784 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.29452(7) 0.67448(8) 0.07416(5) 0.0331(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54668(7) 0.60657(9) 0.11168(5) 0.0418(3) Uani 1 1 d . . . . .
C404 C 0.3214(3) 0.5973(3) 0.30778(18) 0.0264(8) Uani 1 1 d . . . . .
H404 H 0.3269 0.5795 0.3570 0.032 Uiso 1 1 calc R U . . .
C402 C 0.4167(3) 0.6155(3) 0.18004(17) 0.0242(7) Uani 1 1 d . . . . .
C406 C 0.2034(3) 0.6534(3) 0.21964(18) 0.0262(8) Uani 1 1 d . . . . .
H406 H 0.1276 0.6748 0.2085 0.031 Uiso 1 1 calc R U . . .
C401 C 0.3066(3) 0.6457(3) 0.16348(17) 0.0234(7) Uani 1 1 d . . . . .
C403 C 0.4238(3) 0.5905(3) 0.25220(18) 0.0256(8) Uani 1 1 d . . . . .
H403 H 0.4997 0.5687 0.2633 0.031 Uiso 1 1 calc R U . . .
C405 C 0.2102(3) 0.6302(3) 0.29146(18) 0.0269(8) Uani 1 1 d . . . . .
H405 H 0.1389 0.6367 0.3297 0.032 Uiso 1 1 calc R U . . .


_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
Cu1 N103 1.946(2) 2 ?
Cu1 N103 1.946(2) . ?
Cu1 N101 1.956(3) . ?
Cu1 N101 1.956(3) 2 ?
N101 C101 1.377(4) . ?
N101 C104 1.381(3) . ?
N102 C109 1.318(4) . ?
N102 C104 1.340(3) . ?
C109 N103 1.384(4) . ?
C109 C110 1.453(4) . ?
C111 C110 1.390(4) . ?
C111 C116 1.392(4) . ?
C111 C112 1.468(4) . ?
N104 C112 1.312(4) . ?
N104 C101 1.348(4) 2 ?
N103 C112 1.386(4) . ?
C110 C113 1.397(4) . ?
C104 C103 1.434(4) . ?
C101 N104 1.348(4) 2 ?
C101 C102 1.442(4) . ?
C116 C115 1.385(4) . ?
C116 H116 0.9500 . ?
C114 C113 1.385(4) . ?
C114 C115 1.398(5) . ?
C114 H114 0.9500 . ?
C102 C105 1.396(4) . ?
C102 C103 1.409(4) . ?
C108 C107 1.378(4) . ?
C108 C103 1.393(4) . ?
C108 H108 0.9500 . ?
C107 C106 1.406(4) . ?
C107 H107 0.9500 . ?
C106 C105 1.377(4) . ?
C106 H106 0.9500 . ?
C105 H105 0.9500 . ?
C115 H115 0.9500 . ?
C113 H113 0.9500 . ?
Cu2 N201 1.944(2) . ?
Cu2 N201 1.944(2) 2_556 ?
Cu2 N203 1.949(2) 2_556 ?
Cu2 N203 1.949(2) . ?
N203 C212 1.383(4) . ?
N203 C209 1.390(3) . ?
N201 C201 1.377(3) . ?
N201 C204 1.383(3) . ?
N204 C212 1.315(4) . ?
N204 C201 1.358(3) 2_556 ?
C209 N202 1.304(4) . ?
C209 C210 1.460(4) . ?
C203 C208 1.407(4) . ?
C203 C202 1.413(4) . ?
C203 C204 1.423(4) . ?
N202 C204 1.353(3) . ?
C205 C206 1.375(4) . ?
C205 C202 1.393(4) . ?
C205 H205 0.9500 . ?
C213 C214 1.387(4) . ?
C213 C210 1.405(4) . ?
C213 H213 0.9500 . ?
C212 C211 1.473(4) . ?
C208 C207 1.368(4) . ?
C208 H208 0.9500 . ?
C201 N204 1.358(3) 2_556 ?
C201 C202 1.426(4) . ?
C211 C210 1.380(4) . ?
C211 C216 1.392(4) . ?
C215 C216 1.390(4) . ?
C215 C214 1.392(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C207 C206 1.416(4) . ?
C207 H207 0.9500 . ?
C214 H214 0.9500 . ?
C206 H206 0.9500 . ?
Na3 O303 2.459(2) . ?
Na3 O302 2.466(2) . ?
Na3 O306 2.512(2) . ?
Na3 O301 2.513(2) . ?
Na3 O305 2.579(2) . ?
Na3 O304 2.581(2) . ?
Na3 N302 2.724(3) . ?
Na3 N301 2.737(3) . ?
O301 C303 1.421(3) . ?
O301 C302 1.430(3) . ?
O304 C310 1.425(3) . ?
O304 C311 1.426(3) . ?
O303 C308 1.425(3) . ?
O303 C309 1.426(3) . ?
O302 C304 1.424(4) . ?
O302 C305 1.429(3) . ?
O305 C315 1.426(4) . ?
O305 C314 1.429(3) . ?
O306 C316 1.426(3) . ?
O306 C317 1.429(4) . ?
N301 C301 1.463(4) . ?
N301 C313 1.474(3) . ?
N301 C307 1.474(3) . ?
N302 C318 1.469(4) . ?
N302 C306 1.470(4) . ?
N302 C312 1.472(3) . ?
C310 C309 1.492(4) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.517(4) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C304 C303 1.495(4) . ?
C304 H30A 0.9900 . ?
C304 H30B 0.9900 . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 C314 1.516(4) . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C309 H30C 0.9900 . ?
C309 H30D 0.9900 . ?
C316 C315 1.492(4) . ?
C316 H31I 0.9900 . ?
C316 H31J 0.9900 . ?
C308 C307 1.507(4) . ?
C308 H30E 0.9900 . ?
C308 H30F 0.9900 . ?
C302 C301 1.517(4) . ?
C302 H30G 0.9900 . ?
C302 H30H 0.9900 . ?
C314 H31K 0.9900 . ?
C314 H31L 0.9900 . ?
C305 C306 1.512(4) . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C301 H30K 0.9900 . ?
C301 H30L 0.9900 . ?
C303 H30M 0.9900 . ?
C303 H30N 0.9900 . ?
C317 C318 1.506(4) . ?
C317 H31M 0.9900 . ?
C317 H31N 0.9900 . ?
C318 H31O 0.9900 . ?
C318 H31P 0.9900 . ?
C315 H31Q 0.9900 . ?
C315 H31R 0.9900 . ?
C307 H30O 0.9900 . ?
C307 H30P 0.9900 . ?
C306 H30Q 0.9900 . ?
C306 H30R 0.9900 . ?
Cl1 C401 1.730(3) . ?
Cl2 C402 1.729(3) . ?
C404 C403 1.379(4) . ?
C404 C405 1.391(4) . ?
C404 H404 0.9500 . ?
C402 C401 1.386(4) . ?
C402 C403 1.389(4) . ?
C406 C405 1.380(4) . ?
C406 C401 1.388(4) . ?
C406 H406 0.9500 . ?
C403 H403 0.9500 . ?
C405 H405 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
N103 Cu1 N103 180.0 2 . ?
N103 Cu1 N101 89.70(10) 2 . ?
N103 Cu1 N101 90.30(10) . . ?
N103 Cu1 N101 90.30(10) 2 2 ?
N103 Cu1 N101 89.70(10) . 2 ?
N101 Cu1 N101 180.0 . 2 ?
C101 N101 C104 108.1(3) . . ?
C101 N101 Cu1 126.1(2) . . ?
C104 N101 Cu1 125.8(2) . . ?
C109 N102 C104 122.3(3) . . ?
N102 C109 N103 128.4(3) . . ?
N102 C109 C110 122.4(3) . . ?
N103 C109 C110 109.2(3) . . ?
C110 C111 C116 121.2(3) . . ?
C110 C111 C112 106.5(3) . . ?
C116 C111 C112 132.1(3) . . ?
C112 N104 C101 121.5(3) . 2 ?
C109 N103 C112 108.0(2) . . ?
C109 N103 Cu1 125.6(2) . . ?
C112 N103 Cu1 126.2(2) . . ?
C111 C110 C113 121.4(3) . . ?
C111 C110 C109 107.4(3) . . ?
C113 C110 C109 131.2(3) . . ?
N102 C104 N101 127.5(3) . . ?
N102 C104 C103 123.1(3) . . ?
N101 C104 C103 109.4(3) . . ?
N104 C112 N103 128.5(3) . . ?
N104 C112 C111 122.6(3) . . ?
N103 C112 C111 108.9(3) . . ?
N104 C101 N101 128.0(3) 2 . ?
N104 C101 C102 122.8(3) 2 . ?
N101 C101 C102 109.2(3) . . ?
C115 C116 C111 117.4(3) . . ?
C115 C116 H116 121.3 . . ?
C111 C116 H116 121.3 . . ?
C113 C114 C115 121.4(3) . . ?
C113 C114 H114 119.3 . . ?
C115 C114 H114 119.3 . . ?
C105 C102 C103 120.3(3) . . ?
C105 C102 C101 133.0(3) . . ?
C103 C102 C101 106.6(3) . . ?
C107 C108 C103 118.5(3) . . ?
C107 C108 H108 120.7 . . ?
C103 C108 H108 120.7 . . ?
C108 C107 C106 120.2(3) . . ?
C108 C107 H107 119.9 . . ?
C106 C107 H107 119.9 . . ?
C108 C103 C102 121.0(3) . . ?
C108 C103 C104 132.3(3) . . ?
C102 C103 C104 106.7(3) . . ?
C105 C106 C107 122.0(3) . . ?
C105 C106 H106 119.0 . . ?
C107 C106 H106 119.0 . . ?
C106 C105 C102 117.9(3) . . ?
C106 C105 H105 121.0 . . ?
C102 C105 H105 121.0 . . ?
C116 C115 C114 121.3(3) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C114 C113 C110 117.1(3) . . ?
C114 C113 H113 121.4 . . ?
C110 C113 H113 121.4 . . ?
N201 Cu2 N201 180.0 . 2_556 ?
N201 Cu2 N203 89.76(9) . 2_556 ?
N201 Cu2 N203 90.24(9) 2_556 2_556 ?
N201 Cu2 N203 90.24(9) . . ?
N201 Cu2 N203 89.76(9) 2_556 . ?
N203 Cu2 N203 180.0 2_556 . ?
C212 N203 C209 107.8(2) . . ?
C212 N203 Cu2 126.33(19) . . ?
C209 N203 Cu2 125.8(2) . . ?
C201 N201 C204 107.5(2) . . ?
C201 N201 Cu2 126.61(18) . . ?
C204 N201 Cu2 125.86(19) . . ?
C212 N204 C201 121.6(3) . 2_556 ?
N202 C209 N203 128.4(2) . . ?
N202 C209 C210 122.7(3) . . ?
N203 C209 C210 108.8(3) . . ?
C208 C203 C202 120.1(3) . . ?
C208 C203 C204 132.8(3) . . ?
C202 C203 C204 107.0(3) . . ?
C209 N202 C204 122.0(2) . . ?
C206 C205 C202 118.8(3) . . ?
C206 C205 H205 120.6 . . ?
C202 C205 H205 120.6 . . ?
C214 C213 C210 117.0(3) . . ?
C214 C213 H213 121.5 . . ?
C210 C213 H213 121.5 . . ?
N202 C204 N201 127.7(3) . . ?
N202 C204 C203 122.9(3) . . ?
N201 C204 C203 109.4(2) . . ?
N204 C212 N203 128.2(2) . . ?
N204 C212 C211 122.5(3) . . ?
N203 C212 C211 109.2(3) . . ?
C207 C208 C203 118.8(3) . . ?
C207 C208 H208 120.6 . . ?
C203 C208 H208 120.6 . . ?
N204 C201 N201 127.3(3) 2_556 . ?
N204 C201 C202 122.7(3) 2_556 . ?
N201 C201 C202 110.0(2) . . ?
C210 C211 C216 121.9(2) . . ?
C210 C211 C212 106.4(2) . . ?
C216 C211 C212 131.7(3) . . ?
C205 C202 C203 120.4(3) . . ?
C205 C202 C201 133.4(3) . . ?
C203 C202 C201 106.1(3) . . ?
C216 C215 C214 121.6(3) . . ?
C216 C215 H215 119.2 . . ?
C214 C215 H215 119.2 . . ?
C215 C216 C211 116.9(3) . . ?
C215 C216 H216 121.6 . . ?
C211 C216 H216 121.6 . . ?
C211 C210 C213 121.2(3) . . ?
C211 C210 C209 107.7(2) . . ?
C213 C210 C209 131.0(3) . . ?
C208 C207 C206 120.9(3) . . ?
C208 C207 H207 119.6 . . ?
C206 C207 H207 119.6 . . ?
C213 C214 C215 121.4(3) . . ?
C213 C214 H214 119.3 . . ?
C215 C214 H214 119.3 . . ?
C205 C206 C207 121.0(3) . . ?
C205 C206 H206 119.5 . . ?
C207 C206 H206 119.5 . . ?
O303 Na3 O302 169.00(8) . . ?
O303 Na3 O306 80.07(7) . . ?
O302 Na3 O306 108.93(7) . . ?
O303 Na3 O301 103.68(7) . . ?
O302 Na3 O301 67.97(7) . . ?
O306 Na3 O301 173.68(8) . . ?
O303 Na3 O305 107.79(8) . . ?
O302 Na3 O305 82.14(7) . . ?
O306 Na3 O305 65.75(7) . . ?
O301 Na3 O305 108.07(8) . . ?
O303 Na3 O304 66.93(7) . . ?
O302 Na3 O304 103.60(7) . . ?
O306 Na3 O304 107.54(8) . . ?
O301 Na3 O304 78.70(7) . . ?
O305 Na3 O304 172.57(9) . . ?
O303 Na3 N302 110.71(8) . . ?
O302 Na3 N302 68.37(7) . . ?
O306 Na3 N302 68.70(8) . . ?
O301 Na3 N302 113.95(8) . . ?
O305 Na3 N302 112.13(7) . . ?
O304 Na3 N302 66.55(7) . . ?
O303 Na3 N301 69.03(7) . . ?
O302 Na3 N301 112.10(8) . . ?
O306 Na3 N301 110.26(8) . . ?
O301 Na3 N301 67.07(7) . . ?
O305 Na3 N301 67.14(7) . . ?
O304 Na3 N301 114.07(7) . . ?
N302 Na3 N301 178.96(9) . . ?
C303 O301 C302 113.7(2) . . ?
C303 O301 Na3 112.09(16) . . ?
C302 O301 Na3 115.92(18) . . ?
C310 O304 C311 114.5(2) . . ?
C310 O304 Na3 111.11(17) . . ?
C311 O304 Na3 114.53(14) . . ?
C308 O303 C309 113.5(2) . . ?
C308 O303 Na3 112.59(16) . . ?
C309 O303 Na3 112.20(17) . . ?
C304 O302 C305 113.7(2) . . ?
C304 O302 Na3 109.87(16) . . ?
C305 O302 Na3 113.28(18) . . ?
C315 O305 C314 113.8(2) . . ?
C315 O305 Na3 111.81(18) . . ?
C314 O305 Na3 112.62(16) . . ?
C316 O306 C317 113.5(2) . . ?
C316 O306 Na3 114.84(19) . . ?
C317 O306 Na3 112.25(18) . . ?
C301 N301 C313 110.0(2) . . ?
C301 N301 C307 112.0(2) . . ?
C313 N301 C307 110.7(2) . . ?
C301 N301 Na3 108.49(17) . . ?
C313 N301 Na3 109.33(16) . . ?
C307 N301 Na3 106.24(17) . . ?
C318 N302 C306 110.9(2) . . ?
C318 N302 C312 110.5(2) . . ?
C306 N302 C312 110.8(2) . . ?
C318 N302 Na3 106.50(17) . . ?
C306 N302 Na3 107.94(18) . . ?
C312 N302 Na3 110.10(15) . . ?
O304 C310 C309 107.2(2) . . ?
O304 C310 H31A 110.3 . . ?
C309 C310 H31A 110.3 . . ?
O304 C310 H31B 110.3 . . ?
C309 C310 H31B 110.3 . . ?
H31A C310 H31B 108.5 . . ?
O304 C311 C312 112.3(2) . . ?
O304 C311 H31C 109.1 . . ?
C312 C311 H31C 109.1 . . ?
O304 C311 H31D 109.1 . . ?
C312 C311 H31D 109.1 . . ?
H31C C311 H31D 107.9 . . ?
O302 C304 C303 108.0(3) . . ?
O302 C304 H30A 110.1 . . ?
C303 C304 H30A 110.1 . . ?
O302 C304 H30B 110.1 . . ?
C303 C304 H30B 110.1 . . ?
H30A C304 H30B 108.4 . . ?
N302 C312 C311 111.5(2) . . ?
N302 C312 H31E 109.3 . . ?
C311 C312 H31E 109.3 . . ?
N302 C312 H31F 109.3 . . ?
C311 C312 H31F 109.3 . . ?
H31E C312 H31F 108.0 . . ?
N301 C313 C314 111.9(2) . . ?
N301 C313 H31G 109.2 . . ?
C314 C313 H31G 109.2 . . ?
N301 C313 H31H 109.2 . . ?
C314 C313 H31H 109.2 . . ?
H31G C313 H31H 107.9 . . ?
O303 C309 C310 107.8(2) . . ?
O303 C309 H30C 110.1 . . ?
C310 C309 H30C 110.1 . . ?
O303 C309 H30D 110.1 . . ?
C310 C309 H30D 110.1 . . ?
H30C C309 H30D 108.5 . . ?
O306 C316 C315 107.6(2) . . ?
O306 C316 H31I 110.2 . . ?
C315 C316 H31I 110.2 . . ?
O306 C316 H31J 110.2 . . ?
C315 C316 H31J 110.2 . . ?
H31I C316 H31J 108.5 . . ?
O303 C308 C307 113.0(3) . . ?
O303 C308 H30E 109.0 . . ?
C307 C308 H30E 109.0 . . ?
O303 C308 H30F 109.0 . . ?
C307 C308 H30F 109.0 . . ?
H30E C308 H30F 107.8 . . ?
O301 C302 C301 111.6(2) . . ?
O301 C302 H30G 109.3 . . ?
C301 C302 H30G 109.3 . . ?
O301 C302 H30H 109.3 . . ?
C301 C302 H30H 109.3 . . ?
H30G C302 H30H 108.0 . . ?
O305 C314 C313 112.5(3) . . ?
O305 C314 H31K 109.1 . . ?
C313 C314 H31K 109.1 . . ?
O305 C314 H31L 109.1 . . ?
C313 C314 H31L 109.1 . . ?
H31K C314 H31L 107.8 . . ?
O302 C305 C306 112.8(2) . . ?
O302 C305 H30I 109.0 . . ?
C306 C305 H30I 109.0 . . ?
O302 C305 H30J 109.0 . . ?
C306 C305 H30J 109.0 . . ?
H30I C305 H30J 107.8 . . ?
N301 C301 C302 112.2(3) . . ?
N301 C301 H30K 109.2 . . ?
C302 C301 H30K 109.2 . . ?
N301 C301 H30L 109.2 . . ?
C302 C301 H30L 109.2 . . ?
H30K C301 H30L 107.9 . . ?
O301 C303 C304 106.9(3) . . ?
O301 C303 H30M 110.3 . . ?
C304 C303 H30M 110.3 . . ?
O301 C303 H30N 110.3 . . ?
C304 C303 H30N 110.3 . . ?
H30M C303 H30N 108.6 . . ?
O306 C317 C318 112.4(3) . . ?
O306 C317 H31M 109.1 . . ?
C318 C317 H31M 109.1 . . ?
O306 C317 H31N 109.1 . . ?
C318 C317 H31N 109.1 . . ?
H31M C317 H31N 107.9 . . ?
N302 C318 C317 112.5(2) . . ?
N302 C318 H31O 109.1 . . ?
C317 C318 H31O 109.1 . . ?
N302 C318 H31P 109.1 . . ?
C317 C318 H31P 109.1 . . ?
H31O C318 H31P 107.8 . . ?
O305 C315 C316 107.9(3) . . ?
O305 C315 H31Q 110.1 . . ?
C316 C315 H31Q 110.1 . . ?
O305 C315 H31R 110.1 . . ?
C316 C315 H31R 110.1 . . ?
H31Q C315 H31R 108.4 . . ?
N301 C307 C308 112.3(2) . . ?
N301 C307 H30O 109.1 . . ?
C308 C307 H30O 109.1 . . ?
N301 C307 H30P 109.1 . . ?
C308 C307 H30P 109.1 . . ?
H30O C307 H30P 107.9 . . ?
N302 C306 C305 111.4(2) . . ?
N302 C306 H30Q 109.3 . . ?
C305 C306 H30Q 109.3 . . ?
N302 C306 H30R 109.3 . . ?
C305 C306 H30R 109.3 . . ?
H30Q C306 H30R 108.0 . . ?
C403 C404 C405 119.7(3) . . ?
C403 C404 H404 120.1 . . ?
C405 C404 H404 120.1 . . ?
C401 C402 C403 119.9(3) . . ?
C401 C402 Cl2 120.8(2) . . ?
C403 C402 Cl2 119.3(2) . . ?
C405 C406 C401 120.6(3) . . ?
C405 C406 H406 119.7 . . ?
C401 C406 H406 119.7 . . ?
C402 C401 C406 119.5(3) . . ?
C402 C401 Cl1 121.4(3) . . ?
C406 C401 Cl1 119.1(2) . . ?
C404 C403 C402 120.4(3) . . ?
C404 C403 H403 119.8 . . ?
C402 C403 H403 119.8 . . ?
C406 C405 C404 119.9(3) . . ?
C406 C405 H405 120.1 . . ?
C404 C405 H405 120.1 . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene'
_chemical_compound_source        no
_chemical_properties_physical    ', Air-sensitive,Moisture-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_PbPccrypt222Na
_database_code_depnum_ccdc_archive 'CCDC 1528924'
_audit_update_record             
;
2017-01-21 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_audit_creation_date             2017-01-20
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            no
_chemical_name_systematic        
'lead phthalocyanine salt with cryptand[2,2,2] sodium cations, dichlorobenzene solvate'
_chemical_formula_moiety         'C32 H16 N8 Pb, 1(C18 H36 N2 Na O6), C6 H4 Cl2'
_chemical_formula_sum            'C56 H56 Cl2 N10 Na O6 Pb'
_chemical_formula_weight         1266.18
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C56 H56 N10 Pb1 O6 Na1 Cl2'
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'
Pb Pb -3.3944 10.1111 '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                   12.73638(18)
_cell_length_b                   30.5287(4)
_cell_length_c                   14.2894(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.2322(16)
_cell_angle_gamma                90
_cell_volume                     5246.00(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24383
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      28.9810
_cell_measurement_theta_min      1.6660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.389
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.572
_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    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2548
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 0 0.0634
4 -5 0 0.0426
0 -1 0 0.0758
0 -5 2 0.0824
0 5 2 0.0851
1 1 -4 0.1071
0 1 0 0.0887
8 14 -19 0.1113

_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.145
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
-5.0030 -0.9973 -0.0051 -0.2140 0.1992 -0.0471
4.0041 -5.0082 0.0052 0.2564 -0.0559 0.0226
0.0003 -1.0010 0.0002 0.0147 0.0178 -0.0026
-0.0004 -5.0069 2.0032 0.1050 0.0500 -0.1054
-0.0034 5.0035 2.0012 -0.0419 -0.1285 -0.0793
0.8041 1.0038 -4.0037 -0.0412 0.0317 0.1944
-0.0003 1.0010 -0.0002 -0.0147 -0.0178 0.0026
8.0194 14.0243 -19.0150 -0.1396 -0.1671 0.9850

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47083
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.650
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 20.9131
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00  79.00   1.00   95.00    --  -14.46-178.00 -30.00   33
  2  ω     47.00  73.00   1.00   95.00    --  -14.46 178.00-120.00   26
  3  ω    -64.00  45.00   1.00   95.00    --   16.81 -57.00 -30.00  109
  4  ω    -10.00  64.00   1.00   95.00    --   16.81  57.00-120.00   74
  5  ω    -24.00   2.00   1.00   95.00    --   16.81 -99.00  30.00   26
  6  ω    -72.00  42.00   1.00   95.00    --   16.81 -77.00  90.00  114
  7  ω     11.00  45.00   1.00   95.00    --   16.81 -57.00-120.00   34
;
_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      0.0456812000
_diffrn_orient_matrix_UB_12      -0.0146562000
_diffrn_orient_matrix_UB_13      0.0157955000
_diffrn_orient_matrix_UB_21      -0.0362423000
_diffrn_orient_matrix_UB_22      -0.0178415000
_diffrn_orient_matrix_UB_23      -0.0196572000
_diffrn_orient_matrix_UB_31      0.0089487000
_diffrn_orient_matrix_UB_32      0.0025930000
_diffrn_orient_matrix_UB_33      -0.0461150000
_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                9774
_reflns_number_total             10687
_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 1.171.38.43 (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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         10687
_refine_ls_number_restraints     1707
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+7.4728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C201 \\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C207 \\sim
C208 \\sim C209 \\sim C210 \\sim C211 \\sim C212 \\sim C213 \\sim C214 \\sim
C215 \\sim C216 \\sim C217 \\sim C218 \\sim C301 \\sim C302 \\sim C303 \\sim
C304 \\sim C305 \\sim C306 \\sim C307 \\sim C308 \\sim C309 \\sim C310 \\sim
C311 \\sim C312 \\sim C313 \\sim C314 \\sim C315 \\sim C316 \\sim C317 \\sim
C318 \\sim C401 \\sim C402 \\sim C403 \\sim C404 \\sim C405 \\sim C406 \\sim
C407 \\sim C408 \\sim C409 \\sim C410 \\sim C411 \\sim C412 \\sim C413 \\sim
C414 \\sim C415 \\sim C416 \\sim C417 \\sim C418: within 1.7A with sigma of
0.001 and sigma for terminal atoms of 0.002
O201 \\sim O202 \\sim O203 \\sim O204 \\sim O205 \\sim O206 \\sim O301 \\sim
O302 \\sim O303 \\sim O304 \\sim O305 \\sim O306 \\sim O401 \\sim O402 \\sim
O403 \\sim O404 \\sim O405 \\sim O406: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.002
N201 \\sim N202 \\sim N301 \\sim N302 \\sim N401 \\sim N402: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq, Uanis(C203) \\sim Ueq,
Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq, Uanis(C206) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C209) \\sim Ueq,
Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C212) \\sim Ueq,
Uanis(C213) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq,
Uanis(C216) \\sim Ueq, Uanis(C217) \\sim Ueq, Uanis(C218) \\sim Ueq,
Uanis(C301) \\sim Ueq, Uanis(C302) \\sim Ueq, Uanis(C303) \\sim Ueq,
Uanis(C304) \\sim Ueq, Uanis(C305) \\sim Ueq, Uanis(C306) \\sim Ueq,
Uanis(C307) \\sim Ueq, Uanis(C308) \\sim Ueq, Uanis(C309) \\sim Ueq,
Uanis(C310) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq,
Uanis(C313) \\sim Ueq, Uanis(C314) \\sim Ueq, Uanis(C315) \\sim Ueq,
Uanis(C316) \\sim Ueq, Uanis(C317) \\sim Ueq, Uanis(C318) \\sim Ueq,
Uanis(C401) \\sim Ueq, Uanis(C402) \\sim Ueq, Uanis(C403) \\sim Ueq,
Uanis(C404) \\sim Ueq, Uanis(C405) \\sim Ueq, Uanis(C406) \\sim Ueq,
Uanis(C407) \\sim Ueq, Uanis(C408) \\sim Ueq, Uanis(C409) \\sim Ueq,
Uanis(C410) \\sim Ueq, Uanis(C411) \\sim Ueq, Uanis(C412) \\sim Ueq,
Uanis(C413) \\sim Ueq, Uanis(C414) \\sim Ueq, Uanis(C415) \\sim Ueq,
Uanis(C416) \\sim Ueq, Uanis(C417) \\sim Ueq, Uanis(C418) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.02
Uanis(O201) \\sim Ueq, Uanis(O202) \\sim Ueq, Uanis(O203) \\sim Ueq,
Uanis(O204) \\sim Ueq, Uanis(O205) \\sim Ueq, Uanis(O206) \\sim Ueq,
Uanis(O301) \\sim Ueq, Uanis(O302) \\sim Ueq, Uanis(O303) \\sim Ueq,
Uanis(O304) \\sim Ueq, Uanis(O305) \\sim Ueq, Uanis(O306) \\sim Ueq,
Uanis(O401) \\sim Ueq, Uanis(O402) \\sim Ueq, Uanis(O403) \\sim Ueq,
Uanis(O404) \\sim Ueq, Uanis(O405) \\sim Ueq, Uanis(O406) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.001
Uanis(N201) \\sim Ueq, Uanis(N202) \\sim Ueq, Uanis(N301) \\sim Ueq,
Uanis(N302) \\sim Ueq, Uanis(N401) \\sim Ueq, Uanis(N402) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.02
Uanis(Na2) = Uanis(Na3) = Uanis(Na4)
3. Same fragment restrains
{Na2, N201, N202, C201, C202, O201, C203, C204, O202, C205, C206, C207, C208,
O203, C209, C210, O204, C211, C212, C213, C214, O205, C215, C216, O206, C217,
C218} sigma for 1-2: 0.02, 1-3: 0.02
as
{Na3, N301, N302, C301, C302, O301, C303, C304, O302, C305, C306, C307, C308,
O303, C309, C310, O304, C311, C312, C313, C314, O305, C315, C316, O306, C317,
C318}
{Na2, N201, N202, C201, C202, O201, C203, C204, O202, C205, C206, C207, C208,
O203, C209, C210, O204, C211, C212, C213, C214, O205, C215, C216, O206, C217,
C218} sigma for 1-2: 0.02, 1-3: 0.02
as
{Na4, N401, N402, C401, C402, O401, C403, C404, O402, C405, C406, C407, C408,
O403, C409, C410, O404, C411, C412, C413, C414, O405, C415, C416, O406, C417,
C418}
4. Others
 Fixed Sof: Na2(0.54109) N201(0.54109) N202(0.54109) C201(0.54109)
 H20A(0.54109) H20B(0.54109) C202(0.54109) H20C(0.54109) H20D(0.54109)
 O201(0.54109) C203(0.54109) H20E(0.54109) H20F(0.54109) C204(0.54109)
 H20G(0.54109) H20H(0.54109) O202(0.54109) C205(0.54109) H20I(0.54109)
 H20J(0.54109) C206(0.54109) H20K(0.54109) H20L(0.54109) C207(0.54109)
 H20M(0.54109) H20N(0.54109) C208(0.54109) H20O(0.54109) H20P(0.54109)
 O203(0.54109) C209(0.54109) H20Q(0.54109) H20R(0.54109) C210(0.54109)
 H21A(0.54109) H21B(0.54109) O204(0.54109) C211(0.54109) H21C(0.54109)
 H21D(0.54109) C212(0.54109) H21E(0.54109) H21F(0.54109) C213(0.54109)
 H21G(0.54109) H21H(0.54109) C214(0.54109) H21I(0.54109) H21J(0.54109)
 O205(0.54109) C215(0.54109) H21K(0.54109) H21L(0.54109) C216(0.54109)
 H21M(0.54109) H21N(0.54109) O206(0.54109) C217(0.54109) H21O(0.54109)
 H21P(0.54109) C218(0.54109) H21Q(0.54109) H21R(0.54109) Na3(0.19621)
 N301(0.19621) N302(0.19621) C301(0.19621) H30A(0.19621) H30B(0.19621)
 C302(0.19621) H30C(0.19621) H30D(0.19621) O301(0.19621) C303(0.19621)
 H30E(0.19621) H30F(0.19621) C304(0.19621) H30G(0.19621) H30H(0.19621)
 O302(0.19621) C305(0.19621) H30I(0.19621) H30J(0.19621) C306(0.19621)
 H30K(0.19621) H30L(0.19621) C307(0.19621) H30M(0.19621) H30N(0.19621)
 C308(0.19621) H30O(0.19621) H30P(0.19621) O303(0.19621) C309(0.19621)
 H30Q(0.19621) H30R(0.19621) C310(0.19621) H31A(0.19621) H31B(0.19621)
 O304(0.19621) C311(0.19621) H31C(0.19621) H31D(0.19621) C312(0.19621)
 H31E(0.19621) H31F(0.19621) C313(0.19621) H31G(0.19621) H31H(0.19621)
 C314(0.19621) H31I(0.19621) H31J(0.19621) O305(0.19621) C315(0.19621)
 H31K(0.19621) H31L(0.19621) C316(0.19621) H31M(0.19621) H31N(0.19621)
 O306(0.19621) C317(0.19621) H31O(0.19621) H31P(0.19621) C318(0.19621)
 H31Q(0.19621) H31R(0.19621) Na4(0.26278) N401(0.26278) N402(0.26278)
 C401(0.26278) H40A(0.26278) H40B(0.26278) C402(0.26278) H40C(0.26278)
 H40D(0.26278) O401(0.26278) C403(0.26278) H40E(0.26278) H40F(0.26278)
 C404(0.26278) H40G(0.26278) H40H(0.26278) O402(0.26278) C405(0.26278)
 H40I(0.26278) H40J(0.26278) C406(0.26278) H40K(0.26278) H40L(0.26278)
 C407(0.26278) H40M(0.26278) H40N(0.26278) C408(0.26278) H40O(0.26278)
 H40P(0.26278) O403(0.26278) C409(0.26278) H40Q(0.26278) H40R(0.26278)
 C410(0.26278) H41A(0.26278) H41B(0.26278) O404(0.26278) C411(0.26278)
 H41C(0.26278) H41D(0.26278) C412(0.26278) H41E(0.26278) H41F(0.26278)
 C413(0.26278) H41G(0.26278) H41H(0.26278) C414(0.26278) H41I(0.26278)
 H41J(0.26278) O405(0.26278) C415(0.26278) H41K(0.26278) H41L(0.26278)
 C416(0.26278) H41M(0.26278) H41N(0.26278) O406(0.26278) C417(0.26278)
 H41O(0.26278) H41P(0.26278) C418(0.26278) H41Q(0.26278) H41R(0.26278)
5.a Free rotating group:
 Na2(N201,N202,C201,C202,O201,C203,C204,O202,C205,C206,C207,C208,O203,C209,
 C210,O204,C211,C212,C213,C214,O205,C215,C216,O206,C217,C218)
5.b Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R),
 C210(H21A,H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,
 H21J), C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R),
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,
 H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N), C317(H31O,H31P), C318(H31Q,H31R),
 C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F), C404(H40G,H40H), C405(H40I,
 H40J), C406(H40K,H40L), C407(H40M,H40N), C408(H40O,H40P), C409(H40Q,H40R),
 C410(H41A,H41B), C411(H41C,H41D), C412(H41E,H41F), C413(H41G,H41H), C414(H41I,
 H41J), C415(H41K,H41L), C416(H41M,H41N), C417(H41O,H41P), C418(H41Q,H41R)
5.c Aromatic/amide H refined with riding coordinates:
 C117(H117), C118(H118), C119(H119), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C127(H127), C128(H128),
 C129(H129), C130(H130), C131(H131), C132(H132), C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Pb1 Pb 0.02156(2) 0.28899(2) 0.80699(2) 0.01820(3) Uani 1 1 d . . . A 1
N101 N 0.13049(17) 0.35263(7) 0.81033(15) 0.0188(4) Uani 1 1 d . . . A 1
N102 N -0.09913(16) 0.34912(6) 0.78174(14) 0.0171(4) Uani 1 1 d . . . A 1
N103 N -0.11764(16) 0.27673(7) 0.65309(15) 0.0174(4) Uani 1 1 d . . . A 1
N104 N 0.11216(16) 0.27968(7) 0.68707(15) 0.0190(4) Uani 1 1 d . . . A 1
N105 N 0.02943(17) 0.40575(7) 0.87528(15) 0.0194(4) Uani 1 1 d . . . A 1
N106 N -0.27331(16) 0.31553(7) 0.67951(14) 0.0180(4) Uani 1 1 d . . . A 1
N107 N -0.01752(16) 0.22948(7) 0.57391(15) 0.0188(4) Uani 1 1 d . . . A 1
N108 N 0.28381(16) 0.32010(7) 0.76774(15) 0.0198(4) Uani 1 1 d . . . A 1
C101 C 0.2389(2) 0.34993(8) 0.81057(17) 0.0189(5) Uani 1 1 d . . . A 1
C102 C 0.3028(2) 0.38614(8) 0.86812(18) 0.0197(5) Uani 1 1 d . . . A 1
C103 C 0.2297(2) 0.41034(8) 0.90284(18) 0.0195(5) Uani 1 1 d . . . A 1
C104 C 0.1210(2) 0.38931(8) 0.86384(17) 0.0183(5) Uani 1 1 d . . . A 1
C105 C -0.0724(2) 0.38844(8) 0.83140(17) 0.0182(5) Uani 1 1 d . . . A 1
C106 C -0.1739(2) 0.41145(8) 0.82428(17) 0.0191(5) Uani 1 1 d . . . A 1
C107 C -0.2623(2) 0.38474(8) 0.76801(17) 0.0187(5) Uani 1 1 d . . . A 1
C108 C -0.2130(2) 0.34616(8) 0.74138(17) 0.0173(5) Uani 1 1 d . . . A 1
C109 C -0.2287(2) 0.28538(8) 0.63653(17) 0.0173(5) Uani 1 1 d . . . A 1
C110 C -0.2952(2) 0.25894(8) 0.55339(17) 0.0180(5) Uani 1 1 d . . . A 1
C111 C -0.2205(2) 0.23515(8) 0.51960(18) 0.0181(5) Uani 1 1 d . . . A 1
C112 C -0.10928(19) 0.24624(8) 0.58451(17) 0.0174(5) Uani 1 1 d . . . A 1
C113 C 0.08482(19) 0.24470(8) 0.62311(17) 0.0175(5) Uani 1 1 d . . . A 1
C114 C 0.18495(19) 0.22786(8) 0.60842(17) 0.0187(5) Uani 1 1 d . . . A 1
C115 C 0.2723(2) 0.25561(8) 0.66200(17) 0.0187(5) Uani 1 1 d . . . A 1
C116 C 0.2244(2) 0.28765(8) 0.71078(18) 0.0193(5) Uani 1 1 d . . . A 1
C117 C 0.4154(2) 0.39693(9) 0.8948(2) 0.0249(5) Uani 1 1 d . . . A 1
H117 H 0.463700 0.380842 0.871532 0.030 Uiso 1 1 calc R . . A 1
C118 C 0.4526(2) 0.43240(9) 0.9572(2) 0.0306(6) Uani 1 1 d . . . A 1
H118 H 0.527260 0.440198 0.976439 0.037 Uiso 1 1 calc R . . A 1
C119 C 0.3800(2) 0.45679(9) 0.9920(2) 0.0311(6) Uani 1 1 d . . . A 1
H119 H 0.407459 0.480414 1.034045 0.037 Uiso 1 1 calc R . . A 1
C120 C 0.2675(2) 0.44638(8) 0.96487(19) 0.0246(5) Uani 1 1 d . . . A 1
H120 H 0.219155 0.462870 0.987316 0.030 Uiso 1 1 calc R . . A 1
C121 C -0.1945(2) 0.45326(8) 0.85486(19) 0.0229(5) Uani 1 1 d . . . A 1
H121 H -0.136394 0.471174 0.891444 0.028 Uiso 1 1 calc R . . A 1
C122 C -0.3036(2) 0.46705(9) 0.8290(2) 0.0286(6) Uani 1 1 d . . . A 1
H122 H -0.318977 0.494720 0.848454 0.034 Uiso 1 1 calc R . . A 1
C123 C -0.3916(2) 0.44024(9) 0.7741(2) 0.0291(6) Uani 1 1 d . . . A 1
H123 H -0.464301 0.450299 0.758723 0.035 Uiso 1 1 calc R . . A 1
C124 C -0.3727(2) 0.39913(9) 0.74232(19) 0.0248(5) Uani 1 1 d . . . A 1
H124 H -0.431298 0.381599 0.705100 0.030 Uiso 1 1 calc R . . A 1
C125 C -0.4096(2) 0.25591(8) 0.50581(19) 0.0219(5) Uani 1 1 d . . . A 1
H125 H -0.459078 0.271757 0.528158 0.026 Uiso 1 1 calc R . . A 1
C126 C -0.4475(2) 0.22856(9) 0.42418(19) 0.0258(5) Uani 1 1 d . . . A 1
H126 H -0.523567 0.225347 0.392354 0.031 Uiso 1 1 calc R . . A 1
C127 C -0.3725(2) 0.20558(9) 0.3887(2) 0.0262(6) Uani 1 1 d . . . A 1
H127 H -0.399811 0.187973 0.332838 0.031 Uiso 1 1 calc R . . A 1
C128 C -0.2588(2) 0.20873(8) 0.43572(19) 0.0223(5) Uani 1 1 d . . . A 1
H128 H -0.209376 0.193639 0.411945 0.027 Uiso 1 1 calc R . . A 1
C129 C 0.2050(2) 0.19183(9) 0.55663(18) 0.0223(5) Uani 1 1 d . . . A 1
H129 H 0.147580 0.173179 0.522000 0.027 Uiso 1 1 calc R . . A 1
C130 C 0.3126(2) 0.18474(9) 0.55844(19) 0.0254(6) Uani 1 1 d . . . A 1
H130 H 0.328011 0.160705 0.525142 0.030 Uiso 1 1 calc R . . A 1
C131 C 0.3994(2) 0.21312(9) 0.6096(2) 0.0255(6) Uani 1 1 d . . . A 1
H131 H 0.470854 0.207812 0.608312 0.031 Uiso 1 1 calc R . . A 1
C132 C 0.3809(2) 0.24877(8) 0.66182(18) 0.0220(5) Uani 1 1 d . . . A 1
H132 H 0.438502 0.267509 0.695567 0.026 Uiso 1 1 calc R . . A 1
Na2 Na 0.13895(19) 0.59306(8) 0.67327(19) 0.0225(3) Uani 0.5411 1 d D . P B 1
N201 N 0.2621(3) 0.59400(12) 0.5487(3) 0.025(2) Uani 0.5411 1 d DG U P B 1
N202 N 0.0254(3) 0.59108(10) 0.8001(2) 0.033(2) Uani 0.5411 1 d DG U P B 1
C201 C 0.3468(3) 0.56124(14) 0.5785(3) 0.0305(9) Uani 0.5411 1 d DG U P B 1
H20A H 0.407147 0.572180 0.634680 0.037 Uiso 0.5411 1 calc R . P B 1
H20B H 0.376098 0.556403 0.524650 0.037 Uiso 0.5411 1 calc R . P B 1
C202 C 0.3087(3) 0.51842(12) 0.6061(3) 0.0306(9) Uani 0.5411 1 d DG U P B 1
H20C H 0.250650 0.506066 0.550073 0.037 Uiso 0.5411 1 calc R . P B 1
H20D H 0.370154 0.497854 0.626763 0.037 Uiso 0.5411 1 calc R . P B 1
O201 O 0.2677(2) 0.52686(10) 0.6852(2) 0.0285(7) Uani 0.5411 1 d DG U P B 1
C203 C 0.2253(3) 0.48998(9) 0.7156(3) 0.0356(7) Uani 0.5411 1 d DG U P B 1
H20E H 0.229355 0.493368 0.784212 0.043 Uiso 0.5411 1 calc R . P B 1
H20F H 0.269455 0.464651 0.711249 0.043 Uiso 0.5411 1 calc R . P B 1
C204 C 0.1114(3) 0.48317(7) 0.6545(3) 0.0350(7) Uani 0.5411 1 d DG U P B 1
H20G H 0.085372 0.455377 0.671417 0.042 Uiso 0.5411 1 calc R . P B 1
H20H H 0.106722 0.482025 0.585427 0.042 Uiso 0.5411 1 calc R . P B 1
O202 O 0.0366(2) 0.52051(8) 0.6695(2) 0.0301(7) Uani 0.5411 1 d DG U P B 1
C205 C -0.0114(3) 0.51227(9) 0.7399(3) 0.0331(6) Uani 0.5411 1 d DG U P B 1
H20I H 0.043615 0.501014 0.799453 0.040 Uiso 0.5411 1 calc R . P B 1
H20J H -0.069680 0.490538 0.715861 0.040 Uiso 0.5411 1 calc R . P B 1
C206 C -0.0595(3) 0.55441(11) 0.7624(3) 0.0325(6) Uani 0.5411 1 d DG U P B 1
H20K H -0.094847 0.548677 0.811728 0.039 Uiso 0.5411 1 calc R . P B 1
H20L H -0.116625 0.564355 0.702641 0.039 Uiso 0.5411 1 calc R . P B 1
C207 C 0.1838(4) 0.58495(14) 0.4496(2) 0.0271(8) Uani 0.5411 1 d DG U P B 1
H20M H 0.163163 0.554256 0.445760 0.033 Uiso 0.5411 1 calc R . P B 1
H20N H 0.220722 0.590177 0.401155 0.033 Uiso 0.5411 1 calc R . P B 1
C208 C 0.0794(4) 0.61249(13) 0.4232(2) 0.0271(8) Uani 0.5411 1 d DG U P B 1
H20O H 0.098386 0.643348 0.426034 0.033 Uiso 0.5411 1 calc R . P B 1
H20P H 0.031564 0.605710 0.356451 0.033 Uiso 0.5411 1 calc R . P B 1
O203 O 0.0231(3) 0.60294(10) 0.49284(19) 0.0229(7) Uani 0.5411 1 d DG U P B 1
C209 C -0.0692(3) 0.63181(11) 0.4830(2) 0.0314(8) Uani 0.5411 1 d DG U P B 1
H20Q H -0.127761 0.615816 0.497626 0.038 Uiso 0.5411 1 calc R . P B 1
H20R H -0.098628 0.642173 0.415123 0.038 Uiso 0.5411 1 calc R . P B 1
C210 C -0.0351(3) 0.67020(9) 0.5515(3) 0.0311(8) Uani 0.5411 1 d DG U P B 1
H21A H 0.022531 0.686493 0.536001 0.037 Uiso 0.5411 1 calc R . P B 1
H21B H -0.098294 0.689509 0.541519 0.037 Uiso 0.5411 1 calc R . P B 1
O204 O 0.0062(3) 0.65636(8) 0.6545(2) 0.0262(6) Uani 0.5411 1 d DG U P B 1
C211 C -0.0738(3) 0.65310(10) 0.6980(3) 0.0276(7) Uani 0.5411 1 d DG U P B 1
H21C H -0.135560 0.636440 0.654588 0.033 Uiso 0.5411 1 calc R . P B 1
H21D H -0.100909 0.682267 0.704252 0.033 Uiso 0.5411 1 calc R . P B 1
C212 C -0.0374(3) 0.63238(11) 0.7958(3) 0.0276(7) Uani 0.5411 1 d DG U P B 1
H21E H -0.102185 0.626270 0.815006 0.033 Uiso 0.5411 1 calc R . P B 1
H21F H 0.009136 0.652832 0.843597 0.033 Uiso 0.5411 1 calc R . P B 1
C213 C 0.3131(3) 0.63858(13) 0.5536(4) 0.0297(9) Uani 0.5411 1 d DG U P B 1
H21G H 0.375179 0.636997 0.528561 0.036 Uiso 0.5411 1 calc R . P B 1
H21H H 0.258523 0.658553 0.511550 0.036 Uiso 0.5411 1 calc R . P B 1
C214 C 0.3531(3) 0.65599(12) 0.6574(4) 0.0298(9) Uani 0.5411 1 d DG U P B 1
H21I H 0.409332 0.636776 0.699979 0.036 Uiso 0.5411 1 calc R . P B 1
H21J H 0.385158 0.684897 0.658777 0.036 Uiso 0.5411 1 calc R . P B 1
O205 O 0.2591(3) 0.65807(9) 0.6903(3) 0.0204(6) Uani 0.5411 1 d DG U P B 1
C215 C 0.2862(3) 0.67520(10) 0.7897(3) 0.0289(7) Uani 0.5411 1 d DG U P B 1
H21K H 0.219112 0.685945 0.799877 0.035 Uiso 0.5411 1 calc R . P B 1
H21L H 0.337242 0.699609 0.798059 0.035 Uiso 0.5411 1 calc R . P B 1
C216 C 0.3386(3) 0.64048(12) 0.8657(3) 0.0288(7) Uani 0.5411 1 d DG U P B 1
H21M H 0.406349 0.629998 0.856447 0.035 Uiso 0.5411 1 calc R . P B 1
H21N H 0.357729 0.652891 0.931724 0.035 Uiso 0.5411 1 calc R . P B 1
O206 O 0.2624(3) 0.60439(11) 0.8562(2) 0.0309(6) Uani 0.5411 1 d DG U P B 1
C217 C 0.2068(4) 0.60632(13) 0.92825(19) 0.0305(7) Uani 0.5411 1 d DG U P B 1
H21O H 0.189673 0.636590 0.937986 0.037 Uiso 0.5411 1 calc R . P B 1
H21P H 0.255803 0.595175 0.991012 0.037 Uiso 0.5411 1 calc R . P B 1
C218 C 0.1020(4) 0.58026(12) 0.8970(2) 0.0307(7) Uani 0.5411 1 d DG U P B 1
H21Q H 0.120967 0.549466 0.897628 0.037 Uiso 0.5411 1 calc R . P B 1
H21R H 0.064471 0.584460 0.945413 0.037 Uiso 0.5411 1 calc R . P B 1
Cl1 Cl 0.63946(7) 0.59214(3) 0.78113(6) 0.04201(18) Uani 1 1 d . . . . .
Cl2 Cl 0.63316(7) 0.52987(2) 0.60325(6) 0.04066(17) Uani 1 1 d . . . . .
C1 C 0.6390(2) 0.61370(10) 0.6690(2) 0.0313(6) Uani 1 1 d . . . . .
C2 C 0.6356(2) 0.58620(10) 0.5902(2) 0.0319(6) Uani 1 1 d . . . . .
C3 C 0.6352(2) 0.60398(11) 0.5010(2) 0.0387(7) Uani 1 1 d . . . . .
H3 H 0.631582 0.585726 0.447924 0.046 Uiso 1 1 calc R . . . .
C4 C 0.6403(3) 0.64894(12) 0.4909(3) 0.0452(8) Uani 1 1 d . . . . .
H4 H 0.640840 0.660900 0.431153 0.054 Uiso 1 1 calc R . . . .
C5 C 0.6447(2) 0.67592(11) 0.5691(3) 0.0433(8) Uani 1 1 d . . . . .
H5 H 0.648779 0.706096 0.562043 0.052 Uiso 1 1 calc R . . . .
C6 C 0.6430(2) 0.65868(10) 0.6586(3) 0.0377(7) Uani 1 1 d . . . . .
H6 H 0.644518 0.677114 0.710874 0.045 Uiso 1 1 calc R . . . .
Na3 Na 0.1369(8) 0.5908(2) 0.6770(7) 0.0225(3) Uani 0.1962 1 d D . P C 2
N301 N 0.2477(10) 0.5879(4) 0.5443(9) 0.026(3) Uani 0.1962 1 d D U P C 2
N302 N 0.0287(9) 0.5992(4) 0.8103(8) 0.029(3) Uani 0.1962 1 d D U P C 2
C301 C 0.3104(17) 0.6281(5) 0.5480(14) 0.0297(9) Uani 0.1962 1 d D U P C 2
H30A H 0.263541 0.648704 0.500801 0.036 Uiso 0.1962 1 calc R . P C 2
H30B H 0.373569 0.621541 0.526776 0.036 Uiso 0.1962 1 calc R . P C 2
C302 C 0.3523(16) 0.6500(7) 0.6474(17) 0.0298(9) Uani 0.1962 1 d D U P C 2
H30C H 0.412887 0.633010 0.691454 0.036 Uiso 0.1962 1 calc R . P C 2
H30D H 0.380530 0.678892 0.640361 0.036 Uiso 0.1962 1 calc R . P C 2
O301 O 0.2699(9) 0.6536(3) 0.6869(8) 0.0207(7) Uani 0.1962 1 d D U P C 2
C303 C 0.2866(18) 0.6754(5) 0.7747(11) 0.0289(7) Uani 0.1962 1 d D U P C 2
H30E H 0.217018 0.688599 0.773699 0.035 Uiso 0.1962 1 calc R . P C 2
H30F H 0.339708 0.698803 0.780040 0.035 Uiso 0.1962 1 calc R . P C 2
C304 C 0.3269(15) 0.6476(5) 0.8609(10) 0.0289(7) Uani 0.1962 1 d D U P C 2
H30G H 0.320895 0.663729 0.917408 0.035 Uiso 0.1962 1 calc R . P C 2
H30H H 0.405301 0.642143 0.873059 0.035 Uiso 0.1962 1 calc R . P C 2
O302 O 0.2703(8) 0.6044(4) 0.8569(7) 0.0308(7) Uani 0.1962 1 d D U P C 2
C305 C 0.2252(10) 0.5953(5) 0.9284(9) 0.0307(7) Uani 0.1962 1 d D U P C 2
H30I H 0.273693 0.606549 0.991310 0.037 Uiso 0.1962 1 calc R . P C 2
H30J H 0.220291 0.563793 0.934634 0.037 Uiso 0.1962 1 calc R . P C 2
C306 C 0.1124(9) 0.6148(4) 0.9065(8) 0.0305(7) Uani 0.1962 1 d D U P C 2
H30K H 0.118504 0.646435 0.903966 0.037 Uiso 0.1962 1 calc R . P C 2
H30L H 0.084817 0.607835 0.960450 0.037 Uiso 0.1962 1 calc R . P C 2
C307 C 0.3300(12) 0.5522(5) 0.5753(13) 0.0306(10) Uani 0.1962 1 d D U P C 2
H30M H 0.390585 0.561787 0.633024 0.037 Uiso 0.1962 1 calc R . P C 2
H30N H 0.360568 0.546802 0.522510 0.037 Uiso 0.1962 1 calc R . P C 2
C308 C 0.2843(13) 0.5103(4) 0.5997(13) 0.0305(10) Uani 0.1962 1 d D U P C 2
H30O H 0.235341 0.497112 0.539266 0.037 Uiso 0.1962 1 calc R . P C 2
H30P H 0.344862 0.490021 0.629296 0.037 Uiso 0.1962 1 calc R . P C 2
O303 O 0.2234(7) 0.5179(2) 0.6677(7) 0.0280(8) Uani 0.1962 1 d D U P C 2
C309 C 0.1682(12) 0.4805(3) 0.6798(13) 0.0350(7) Uani 0.1962 1 d D U P C 2
H30Q H 0.221634 0.459087 0.717865 0.042 Uiso 0.1962 1 calc R . P C 2
H30R H 0.129000 0.467827 0.615477 0.042 Uiso 0.1962 1 calc R . P C 2
C310 C 0.0863(10) 0.4910(4) 0.7328(11) 0.0342(6) Uani 0.1962 1 d D U P C 2
H31A H 0.126272 0.500048 0.800263 0.041 Uiso 0.1962 1 calc R . P C 2
H31B H 0.043593 0.464998 0.735600 0.041 Uiso 0.1962 1 calc R . P C 2
O304 O 0.0081(7) 0.5273(3) 0.6793(7) 0.0304(8) Uani 0.1962 1 d D U P C 2
C311 C -0.0679(10) 0.5344(4) 0.7285(10) 0.0325(7) Uani 0.1962 1 d D U P C 2
H31C H -0.098226 0.506420 0.739006 0.039 Uiso 0.1962 1 calc R . P C 2
H31D H -0.128778 0.551891 0.686393 0.039 Uiso 0.1962 1 calc R . P C 2
C312 C -0.0207(11) 0.5570(4) 0.8261(9) 0.0323(7) Uani 0.1962 1 d D U P C 2
H31E H -0.078917 0.562207 0.854727 0.039 Uiso 0.1962 1 calc R . P C 2
H31F H 0.035777 0.538723 0.871525 0.039 Uiso 0.1962 1 calc R . P C 2
C313 C 0.1651(13) 0.5833(7) 0.4443(9) 0.0271(8) Uani 0.1962 1 d D U P C 2
H31G H 0.143941 0.552690 0.433267 0.033 Uiso 0.1962 1 calc R . P C 2
H31H H 0.199652 0.591578 0.395704 0.033 Uiso 0.1962 1 calc R . P C 2
C314 C 0.0632(13) 0.6100(7) 0.4277(10) 0.0270(8) Uani 0.1962 1 d D U P C 2
H31I H 0.082117 0.640846 0.433774 0.032 Uiso 0.1962 1 calc R . P C 2
H31J H 0.011662 0.604757 0.361538 0.032 Uiso 0.1962 1 calc R . P C 2
O305 O 0.0122(8) 0.5977(4) 0.5012(6) 0.0232(8) Uani 0.1962 1 d D U P C 2
C315 C -0.0789(11) 0.6243(5) 0.4942(10) 0.0312(8) Uani 0.1962 1 d D U P C 2
H31K H -0.127779 0.609663 0.523871 0.037 Uiso 0.1962 1 calc R . P C 2
H31L H -0.120521 0.629935 0.425042 0.037 Uiso 0.1962 1 calc R . P C 2
C316 C -0.0375(16) 0.6680(4) 0.5485(10) 0.0312(8) Uani 0.1962 1 d D U P C 2
H31M H 0.018094 0.681109 0.524409 0.037 Uiso 0.1962 1 calc R . P C 2
H31N H -0.098962 0.688409 0.536844 0.037 Uiso 0.1962 1 calc R . P C 2
O306 O 0.0092(9) 0.6586(3) 0.6518(8) 0.0263(7) Uani 0.1962 1 d D U P C 2
C317 C -0.0390(11) 0.6678(4) 0.7168(9) 0.0277(8) Uani 0.1962 1 d D U P C 2
H31O H -0.108953 0.682169 0.682136 0.033 Uiso 0.1962 1 calc R . P C 2
H31P H 0.007176 0.689070 0.762635 0.033 Uiso 0.1962 1 calc R . P C 2
C318 C -0.0625(11) 0.6317(5) 0.7761(11) 0.0277(7) Uani 0.1962 1 d D U P C 2
H31Q H -0.129646 0.616765 0.736521 0.033 Uiso 0.1962 1 calc R . P C 2
H31R H -0.076358 0.644017 0.833485 0.033 Uiso 0.1962 1 calc R . P C 2
Na4 Na 0.1451(6) 0.5898(2) 0.6680(6) 0.0225(3) Uani 0.2628 1 d D . P D 3
N401 N 0.0232(8) 0.5864(3) 0.7975(7) 0.020(3) Uani 0.2628 1 d D U P D 3
N402 N 0.2655(9) 0.5939(4) 0.5503(8) 0.026(4) Uani 0.2628 1 d D U P D 3
C401 C -0.0245(10) 0.6284(4) 0.7987(8) 0.0275(7) Uani 0.2628 1 d D U P D 3
H40A H 0.033793 0.648959 0.832255 0.033 Uiso 0.2628 1 calc R . P D 3
H40B H -0.076052 0.626813 0.835608 0.033 Uiso 0.2628 1 calc R . P D 3
C402 C -0.0874(9) 0.6455(4) 0.6913(8) 0.0275(7) Uani 0.2628 1 d D U P D 3
H40C H -0.156773 0.629607 0.664237 0.033 Uiso 0.2628 1 calc R . P D 3
H40D H -0.105314 0.676258 0.694601 0.033 Uiso 0.2628 1 calc R . P D 3
O401 O -0.0290(5) 0.6410(2) 0.6322(5) 0.0271(7) Uani 0.2628 1 d D U P D 3
C403 C -0.0483(13) 0.6608(4) 0.5420(9) 0.0313(8) Uani 0.2628 1 d D U P D 3
H40E H 0.016013 0.677720 0.541654 0.038 Uiso 0.2628 1 calc R . P D 3
H40F H -0.111890 0.680258 0.527527 0.038 Uiso 0.2628 1 calc R . P D 3
C404 C -0.0701(10) 0.6255(4) 0.4688(8) 0.0314(8) Uani 0.2628 1 d D U P D 3
H40G H -0.088353 0.638253 0.403166 0.038 Uiso 0.2628 1 calc R . P D 3
H40H H -0.134298 0.608944 0.470948 0.038 Uiso 0.2628 1 calc R . P D 3
O402 O 0.0254(7) 0.5949(3) 0.4848(5) 0.0235(7) Uani 0.2628 1 d D U P D 3
C405 C 0.0836(11) 0.6037(6) 0.4179(8) 0.0271(8) Uani 0.2628 1 d D U P D 3
H40I H 0.100537 0.634678 0.418239 0.033 Uiso 0.2628 1 calc R . P D 3
H40J H 0.038874 0.595367 0.351167 0.033 Uiso 0.2628 1 calc R . P D 3
C406 C 0.1885(10) 0.5775(6) 0.4512(8) 0.0271(8) Uani 0.2628 1 d D U P D 3
H40K H 0.225772 0.579595 0.402077 0.033 Uiso 0.2628 1 calc R . P D 3
H40L H 0.170825 0.546919 0.457086 0.033 Uiso 0.2628 1 calc R . P D 3
C407 C -0.0517(10) 0.5512(4) 0.7657(10) 0.0326(6) Uani 0.2628 1 d D U P D 3
H40M H -0.108434 0.559361 0.704002 0.039 Uiso 0.2628 1 calc R . P D 3
H40N H -0.088338 0.546281 0.814470 0.039 Uiso 0.2628 1 calc R . P D 3
C408 C 0.0013(11) 0.5088(3) 0.7498(10) 0.0330(6) Uani 0.2628 1 d D U P D 3
H40O H 0.054796 0.499079 0.811875 0.040 Uiso 0.2628 1 calc R . P D 3
H40P H -0.055267 0.486292 0.726927 0.040 Uiso 0.2628 1 calc R . P D 3
O403 O 0.0570(7) 0.5153(2) 0.6763(7) 0.0301(8) Uani 0.2628 1 d D U P D 3
C409 C 0.1227(9) 0.4797(3) 0.6746(10) 0.0351(7) Uani 0.2628 1 d D U P D 3
H40Q H 0.115819 0.472505 0.606726 0.042 Uiso 0.2628 1 calc R . P D 3
H40R H 0.098957 0.454519 0.703925 0.042 Uiso 0.2628 1 calc R . P D 3
C410 C 0.2434(9) 0.4908(4) 0.7331(10) 0.0356(7) Uani 0.2628 1 d D U P D 3
H41A H 0.249482 0.495635 0.801777 0.043 Uiso 0.2628 1 calc R . P D 3
H41B H 0.289405 0.465703 0.731205 0.043 Uiso 0.2628 1 calc R . P D 3
O404 O 0.2879(6) 0.5292(3) 0.6976(6) 0.0281(7) Uani 0.2628 1 d D U P D 3
C411 C 0.3250(11) 0.5203(4) 0.6167(10) 0.0306(10) Uani 0.2628 1 d D U P D 3
H41C H 0.265451 0.507027 0.563242 0.037 Uiso 0.2628 1 calc R . P D 3
H41D H 0.386822 0.499903 0.636821 0.037 Uiso 0.2628 1 calc R . P D 3
C412 C 0.3611(10) 0.5624(4) 0.5815(11) 0.0305(10) Uani 0.2628 1 d D U P D 3
H41E H 0.422095 0.575191 0.634466 0.037 Uiso 0.2628 1 calc R . P D 3
H41F H 0.387023 0.556486 0.526059 0.037 Uiso 0.2628 1 calc R . P D 3
C413 C 0.1085(10) 0.5795(4) 0.9001(7) 0.0307(7) Uani 0.2628 1 d D U P D 3
H41G H 0.072031 0.580762 0.949910 0.037 Uiso 0.2628 1 calc R . P D 3
H41H H 0.142590 0.550895 0.903529 0.037 Uiso 0.2628 1 calc R . P D 3
C414 C 0.1973(10) 0.6150(4) 0.9203(8) 0.0304(7) Uani 0.2628 1 d D U P D 3
H41I H 0.163964 0.643923 0.910418 0.036 Uiso 0.2628 1 calc R . P D 3
H41J H 0.248792 0.612867 0.987423 0.036 Uiso 0.2628 1 calc R . P D 3
O405 O 0.2535(7) 0.6061(3) 0.8478(6) 0.0310(6) Uani 0.2628 1 d D U P D 3
C415 C 0.3353(10) 0.6388(4) 0.8548(9) 0.0289(7) Uani 0.2628 1 d D U P D 3
H41K H 0.395598 0.626812 0.835430 0.035 Uiso 0.2628 1 calc R . P D 3
H41L H 0.365703 0.649360 0.922472 0.035 Uiso 0.2628 1 calc R . P D 3
C416 C 0.2786(14) 0.6767(4) 0.7849(9) 0.0289(7) Uani 0.2628 1 d D U P D 3
H41M H 0.214264 0.686902 0.800727 0.035 Uiso 0.2628 1 calc R . P D 3
H41N H 0.329999 0.701043 0.793354 0.035 Uiso 0.2628 1 calc R . P D 3
O406 O 0.2444(6) 0.6612(3) 0.6828(6) 0.0200(7) Uani 0.2628 1 d D U P D 3
C417 C 0.3407(13) 0.6595(5) 0.6498(14) 0.0298(9) Uani 0.2628 1 d D U P D 3
H41O H 0.398981 0.641854 0.694730 0.036 Uiso 0.2628 1 calc R . P D 3
H41P H 0.369495 0.688785 0.647420 0.036 Uiso 0.2628 1 calc R . P D 3
C418 C 0.3009(14) 0.6391(4) 0.5463(11) 0.0297(9) Uani 0.2628 1 d D U P D 3
H41Q H 0.239353 0.656060 0.503561 0.036 Uiso 0.2628 1 calc R . P D 3
H41R H 0.360779 0.639868 0.518441 0.036 Uiso 0.2628 1 calc R . P D 3


_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
Pb1 N101 2.379(2) . ?
Pb1 N102 2.3446(19) . ?
Pb1 N103 2.356(2) . ?
Pb1 N104 2.377(2) . ?
N101 C101 1.381(3) . ?
N101 C104 1.384(3) . ?
N102 C105 1.379(3) . ?
N102 C108 1.376(3) . ?
N103 C109 1.381(3) . ?
N103 C112 1.381(3) . ?
N104 C113 1.374(3) . ?
N104 C116 1.377(3) . ?
N105 C104 1.328(3) . ?
N105 C105 1.349(3) . ?
N106 C108 1.341(3) . ?
N106 C109 1.333(3) . ?
N107 C112 1.329(3) . ?
N107 C113 1.344(3) . ?
N108 C101 1.328(3) . ?
N108 C116 1.346(3) . ?
C101 C102 1.456(3) . ?
C102 C103 1.401(3) . ?
C102 C117 1.397(4) . ?
C103 C104 1.460(3) . ?
C103 C120 1.395(4) . ?
C105 C106 1.446(3) . ?
C106 C107 1.408(4) . ?
C106 C121 1.401(3) . ?
C107 C108 1.444(3) . ?
C107 C124 1.401(3) . ?
C109 C110 1.455(3) . ?
C110 C111 1.403(3) . ?
C110 C125 1.393(3) . ?
C111 C112 1.455(3) . ?
C111 C128 1.393(3) . ?
C113 C114 1.453(3) . ?
C114 C115 1.407(3) . ?
C114 C129 1.395(3) . ?
C115 C116 1.448(3) . ?
C115 C132 1.400(3) . ?
C117 H117 0.9300 . ?
C117 C118 1.383(4) . ?
C118 H118 0.9300 . ?
C118 C119 1.399(4) . ?
C119 H119 0.9300 . ?
C119 C120 1.393(4) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C121 C122 1.381(4) . ?
C122 H122 0.9300 . ?
C122 C123 1.401(4) . ?
C123 H123 0.9300 . ?
C123 C124 1.383(4) . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C125 C126 1.386(4) . ?
C126 H126 0.9300 . ?
C126 C127 1.407(4) . ?
C127 H127 0.9300 . ?
C127 C128 1.385(4) . ?
C128 H128 0.9300 . ?
C129 H129 0.9300 . ?
C129 C130 1.380(4) . ?
C130 H130 0.9300 . ?
C130 C131 1.406(4) . ?
C131 H131 0.9300 . ?
C131 C132 1.383(4) . ?
C132 H132 0.9300 . ?
Na2 N201 2.7337 . ?
Na2 N202 2.6654 . ?
Na2 O201 2.5725 . ?
Na2 O202 2.5614 . ?
Na2 O203 2.5317 . ?
Na2 O204 2.5227 . ?
Na2 O205 2.4687 . ?
Na2 O206 2.5917 . ?
N201 C201 1.4291 . ?
N201 C207 1.4640 . ?
N201 C213 1.4996 . ?
N202 C206 1.5259 . ?
N202 C212 1.4834 . ?
N202 C218 1.4449 . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C201 C202 1.4922 . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C202 O201 1.4164 . ?
O201 C203 1.3792 . ?
C203 H20E 0.9700 . ?
C203 H20F 0.9700 . ?
C203 C204 1.4407 . ?
C204 H20G 0.9700 . ?
C204 H20H 0.9700 . ?
C204 O202 1.5450 . ?
O202 C205 1.3612 . ?
C205 H20I 0.9700 . ?
C205 H20J 0.9700 . ?
C205 C206 1.5041 . ?
C206 H20K 0.9700 . ?
C206 H20L 0.9700 . ?
C207 H20M 0.9700 . ?
C207 H20N 0.9700 . ?
C207 C208 1.5124 . ?
C208 H20O 0.9700 . ?
C208 H20P 0.9700 . ?
C208 O203 1.4354 . ?
O203 C209 1.4387 . ?
C209 H20Q 0.9700 . ?
C209 H20R 0.9700 . ?
C209 C210 1.4968 . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C210 O204 1.4529 . ?
O204 C211 1.3609 . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
C211 C212 1.4637 . ?
C212 H21E 0.9700 . ?
C212 H21F 0.9700 . ?
C213 H21G 0.9700 . ?
C213 H21H 0.9700 . ?
C213 C214 1.4979 . ?
C214 H21I 0.9700 . ?
C214 H21J 0.9700 . ?
C214 O205 1.4247 . ?
O205 C215 1.4443 . ?
C215 H21K 0.9700 . ?
C215 H21L 0.9700 . ?
C215 C216 1.5068 . ?
C216 H21M 0.9700 . ?
C216 H21N 0.9700 . ?
C216 O206 1.4443 . ?
O206 C217 1.4305 . ?
C217 H21O 0.9700 . ?
C217 H21P 0.9700 . ?
C217 C218 1.4906 . ?
C218 H21Q 0.9700 . ?
C218 H21R 0.9700 . ?
Cl1 C1 1.731(3) . ?
Cl2 C2 1.731(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.384(4) . ?
C2 C3 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(5) . ?
C6 H6 0.9300 . ?
Na3 N301 2.712(10) . ?
Na3 N302 2.706(10) . ?
Na3 O301 2.533(9) . ?
Na3 O302 2.606(10) . ?
Na3 O303 2.505(8) . ?
Na3 O304 2.546(9) . ?
Na3 O305 2.500(10) . ?
Na3 O306 2.584(9) . ?
N301 C301 1.455(12) . ?
N301 C307 1.476(12) . ?
N301 C313 1.476(12) . ?
N302 C306 1.513(12) . ?
N302 C312 1.484(12) . ?
N302 C318 1.482(12) . ?
C301 H30A 0.9700 . ?
C301 H30B 0.9700 . ?
C301 C302 1.500(13) . ?
C302 H30C 0.9700 . ?
C302 H30D 0.9700 . ?
C302 O301 1.349(13) . ?
O301 C303 1.372(13) . ?
C303 H30E 0.9700 . ?
C303 H30F 0.9700 . ?
C303 C304 1.443(15) . ?
C304 H30G 0.9700 . ?
C304 H30H 0.9700 . ?
C304 O302 1.496(13) . ?
O302 C305 1.354(12) . ?
C305 H30I 0.9700 . ?
C305 H30J 0.9700 . ?
C305 C306 1.491(13) . ?
C306 H30K 0.9700 . ?
C306 H30L 0.9700 . ?
C307 H30M 0.9700 . ?
C307 H30N 0.9700 . ?
C307 C308 1.495(13) . ?
C308 H30O 0.9700 . ?
C308 H30P 0.9700 . ?
C308 O303 1.450(12) . ?
O303 C309 1.382(11) . ?
C309 H30Q 0.9700 . ?
C309 H30R 0.9700 . ?
C309 C310 1.512(13) . ?
C310 H31A 0.9700 . ?
C310 H31B 0.9700 . ?
C310 O304 1.518(12) . ?
O304 C311 1.388(12) . ?
C311 H31C 0.9700 . ?
C311 H31D 0.9700 . ?
C311 C312 1.492(13) . ?
C312 H31E 0.9700 . ?
C312 H31F 0.9700 . ?
C313 H31G 0.9700 . ?
C313 H31H 0.9700 . ?
C313 C314 1.483(13) . ?
C314 H31I 0.9700 . ?
C314 H31J 0.9700 . ?
C314 O305 1.454(13) . ?
O305 C315 1.393(12) . ?
C315 H31K 0.9700 . ?
C315 H31L 0.9700 . ?
C315 C316 1.547(15) . ?
C316 H31M 0.9700 . ?
C316 H31N 0.9700 . ?
C316 O306 1.428(12) . ?
O306 C317 1.302(11) . ?
C317 H31O 0.9700 . ?
C317 H31P 0.9700 . ?
C317 C318 1.481(13) . ?
C318 H31Q 0.9700 . ?
C318 H31R 0.9700 . ?
Na4 N401 2.782(9) . ?
Na4 N402 2.627(9) . ?
Na4 O401 2.621(8) . ?
Na4 O402 2.564(9) . ?
Na4 O403 2.556(7) . ?
Na4 O404 2.530(8) . ?
Na4 O405 2.534(9) . ?
Na4 O406 2.493(7) . ?
N401 C401 1.421(11) . ?
N401 C407 1.409(11) . ?
N401 C413 1.524(11) . ?
N402 C406 1.517(11) . ?
N402 C412 1.499(11) . ?
N402 C418 1.460(11) . ?
C401 H40A 0.9700 . ?
C401 H40B 0.9700 . ?
C401 C402 1.568(11) . ?
C402 H40C 0.9700 . ?
C402 H40D 0.9700 . ?
C402 O401 1.304(10) . ?
O401 C403 1.371(11) . ?
C403 H40E 0.9700 . ?
C403 H40F 0.9700 . ?
C403 C404 1.464(13) . ?
C404 H40G 0.9700 . ?
C404 H40H 0.9700 . ?
C404 O402 1.489(11) . ?
O402 C405 1.414(10) . ?
C405 H40I 0.9700 . ?
C405 H40J 0.9700 . ?
C405 C406 1.495(11) . ?
C406 H40K 0.9700 . ?
C406 H40L 0.9700 . ?
C407 H40M 0.9700 . ?
C407 H40N 0.9700 . ?
C407 C408 1.512(11) . ?
C408 H40O 0.9700 . ?
C408 H40P 0.9700 . ?
C408 O403 1.462(10) . ?
O403 C409 1.378(10) . ?
C409 H40Q 0.9700 . ?
C409 H40R 0.9700 . ?
C409 C410 1.527(12) . ?
C410 H41A 0.9700 . ?
C410 H41B 0.9700 . ?
C410 O404 1.464(10) . ?
O404 C411 1.413(10) . ?
C411 H41C 0.9700 . ?
C411 H41D 0.9700 . ?
C411 C412 1.506(11) . ?
C412 H41E 0.9700 . ?
C412 H41F 0.9700 . ?
C413 H41G 0.9700 . ?
C413 H41H 0.9700 . ?
C413 C414 1.523(12) . ?
C414 H41I 0.9700 . ?
C414 H41J 0.9700 . ?
C414 O405 1.465(11) . ?
O405 C415 1.423(11) . ?
C415 H41K 0.9700 . ?
C415 H41L 0.9700 . ?
C415 C416 1.544(14) . ?
C416 H41M 0.9700 . ?
C416 H41N 0.9700 . ?
C416 O406 1.458(11) . ?
O406 C417 1.452(11) . ?
C417 H41O 0.9700 . ?
C417 H41P 0.9700 . ?
C417 C418 1.530(12) . ?
C418 H41Q 0.9700 . ?
C418 H41R 0.9700 . ?

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
N102 Pb1 N101 73.27(7) . . ?
N102 Pb1 N103 74.17(7) . . ?
N102 Pb1 N104 115.60(7) . . ?
N103 Pb1 N101 113.78(7) . . ?
N103 Pb1 N104 72.72(7) . . ?
N104 Pb1 N101 72.17(7) . . ?
C101 N101 Pb1 121.81(15) . . ?
C101 N101 C104 108.4(2) . . ?
C104 N101 Pb1 121.02(15) . . ?
C105 N102 Pb1 124.35(15) . . ?
C108 N102 Pb1 124.07(15) . . ?
C108 N102 C105 108.68(19) . . ?
C109 N103 Pb1 122.89(15) . . ?
C109 N103 C112 108.8(2) . . ?
C112 N103 Pb1 124.01(15) . . ?
C113 N104 Pb1 119.72(15) . . ?
C113 N104 C116 108.43(19) . . ?
C116 N104 Pb1 120.81(16) . . ?
C104 N105 C105 122.9(2) . . ?
C109 N106 C108 123.1(2) . . ?
C112 N107 C113 123.0(2) . . ?
C101 N108 C116 122.8(2) . . ?
N101 C101 C102 109.2(2) . . ?
N108 C101 N101 128.5(2) . . ?
N108 C101 C102 122.4(2) . . ?
C103 C102 C101 106.7(2) . . ?
C117 C102 C101 131.8(2) . . ?
C117 C102 C103 121.4(2) . . ?
C102 C103 C104 106.9(2) . . ?
C120 C103 C102 120.7(2) . . ?
C120 C103 C104 132.4(2) . . ?
N101 C104 C103 108.8(2) . . ?
N105 C104 N101 127.9(2) . . ?
N105 C104 C103 123.2(2) . . ?
N102 C105 C106 108.9(2) . . ?
N105 C105 N102 128.1(2) . . ?
N105 C105 C106 122.9(2) . . ?
C107 C106 C105 106.7(2) . . ?
C121 C106 C105 132.5(2) . . ?
C121 C106 C107 120.6(2) . . ?
C106 C107 C108 106.7(2) . . ?
C124 C107 C106 120.8(2) . . ?
C124 C107 C108 132.3(2) . . ?
N102 C108 C107 109.0(2) . . ?
N106 C108 N102 128.2(2) . . ?
N106 C108 C107 122.6(2) . . ?
N103 C109 C110 108.8(2) . . ?
N106 C109 N103 128.4(2) . . ?
N106 C109 C110 122.5(2) . . ?
C111 C110 C109 106.8(2) . . ?
C125 C110 C109 132.0(2) . . ?
C125 C110 C111 121.1(2) . . ?
C110 C111 C112 106.8(2) . . ?
C128 C111 C110 120.7(2) . . ?
C128 C111 C112 132.4(2) . . ?
N103 C112 C111 108.8(2) . . ?
N107 C112 N103 128.1(2) . . ?
N107 C112 C111 123.1(2) . . ?
N104 C113 C114 109.2(2) . . ?
N107 C113 N104 127.3(2) . . ?
N107 C113 C114 123.3(2) . . ?
C115 C114 C113 106.4(2) . . ?
C129 C114 C113 132.7(2) . . ?
C129 C114 C115 120.9(2) . . ?
C114 C115 C116 106.6(2) . . ?
C132 C115 C114 120.9(2) . . ?
C132 C115 C116 132.5(2) . . ?
N104 C116 C115 109.3(2) . . ?
N108 C116 N104 127.6(2) . . ?
N108 C116 C115 123.1(2) . . ?
C102 C117 H117 121.2 . . ?
C118 C117 C102 117.6(2) . . ?
C118 C117 H117 121.2 . . ?
C117 C118 H118 119.3 . . ?
C117 C118 C119 121.3(3) . . ?
C119 C118 H118 119.3 . . ?
C118 C119 H119 119.4 . . ?
C120 C119 C118 121.3(2) . . ?
C120 C119 H119 119.4 . . ?
C103 C120 H120 121.2 . . ?
C119 C120 C103 117.7(2) . . ?
C119 C120 H120 121.2 . . ?
C106 C121 H121 121.0 . . ?
C122 C121 C106 118.0(3) . . ?
C122 C121 H121 121.0 . . ?
C121 C122 H122 119.3 . . ?
C121 C122 C123 121.4(2) . . ?
C123 C122 H122 119.3 . . ?
C122 C123 H123 119.3 . . ?
C124 C123 C122 121.3(2) . . ?
C124 C123 H123 119.3 . . ?
C107 C124 H124 121.1 . . ?
C123 C124 C107 117.8(3) . . ?
C123 C124 H124 121.1 . . ?
C110 C125 H125 121.0 . . ?
C126 C125 C110 117.9(2) . . ?
C126 C125 H125 121.0 . . ?
C125 C126 H126 119.5 . . ?
C125 C126 C127 121.0(2) . . ?
C127 C126 H126 119.5 . . ?
C126 C127 H127 119.5 . . ?
C128 C127 C126 121.1(2) . . ?
C128 C127 H127 119.5 . . ?
C111 C128 H128 120.9 . . ?
C127 C128 C111 118.1(2) . . ?
C127 C128 H128 120.9 . . ?
C114 C129 H129 121.1 . . ?
C130 C129 C114 117.9(2) . . ?
C130 C129 H129 121.1 . . ?
C129 C130 H130 119.3 . . ?
C129 C130 C131 121.3(2) . . ?
C131 C130 H130 119.3 . . ?
C130 C131 H131 119.3 . . ?
C132 C131 C130 121.4(2) . . ?
C132 C131 H131 119.3 . . ?
C115 C132 H132 121.2 . . ?
C131 C132 C115 117.6(2) . . ?
C131 C132 H132 121.2 . . ?
N202 Na2 N201 177.9 . . ?
O201 Na2 N201 64.0 . . ?
O201 Na2 N202 114.4 . . ?
O201 Na2 O206 82.9 . . ?
O202 Na2 N201 113.1 . . ?
O202 Na2 N202 66.9 . . ?
O202 Na2 O201 68.3 . . ?
O202 Na2 O206 105.8 . . ?
O203 Na2 N201 66.6 . . ?
O203 Na2 N202 115.5 . . ?
O203 Na2 O201 107.8 . . ?
O203 Na2 O202 87.7 . . ?
O203 Na2 O206 165.4 . . ?
O204 Na2 N201 115.5 . . ?
O204 Na2 N202 66.1 . . ?
O204 Na2 O201 177.3 . . ?
O204 Na2 O202 110.0 . . ?
O204 Na2 O203 69.8 . . ?
O204 Na2 O206 99.7 . . ?
O205 Na2 N201 65.5 . . ?
O205 Na2 N202 114.1 . . ?
O205 Na2 O201 105.3 . . ?
O205 Na2 O202 172.7 . . ?
O205 Na2 O203 98.0 . . ?
O205 Na2 O204 76.5 . . ?
O205 Na2 O206 69.1 . . ?
O206 Na2 N201 111.6 . . ?
O206 Na2 N202 66.6 . . ?
C201 N201 Na2 109.7 . . ?
C201 N201 C207 111.3 . . ?
C201 N201 C213 110.4 . . ?
C207 N201 Na2 105.8 . . ?
C207 N201 C213 111.3 . . ?
C213 N201 Na2 108.2 . . ?
C206 N202 Na2 104.9 . . ?
C212 N202 Na2 111.0 . . ?
C212 N202 C206 107.4 . . ?
C218 N202 Na2 108.1 . . ?
C218 N202 C206 110.3 . . ?
C218 N202 C212 114.7 . . ?
N201 C201 H20A 108.7 . . ?
N201 C201 H20B 108.7 . . ?
N201 C201 C202 114.4 . . ?
H20A C201 H20B 107.6 . . ?
C202 C201 H20A 108.7 . . ?
C202 C201 H20B 108.7 . . ?
C201 C202 H20C 110.4 . . ?
C201 C202 H20D 110.4 . . ?
H20C C202 H20D 108.6 . . ?
O201 C202 C201 106.8 . . ?
O201 C202 H20C 110.4 . . ?
O201 C202 H20D 110.4 . . ?
C202 O201 Na2 119.0 . . ?
C203 O201 Na2 110.8 . . ?
C203 O201 C202 112.9 . . ?
O201 C203 H20E 109.6 . . ?
O201 C203 H20F 109.6 . . ?
O201 C203 C204 110.3 . . ?
H20E C203 H20F 108.1 . . ?
C204 C203 H20E 109.6 . . ?
C204 C203 H20F 109.6 . . ?
C203 C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 O202 110.7 . . ?
H20G C204 H20H 108.1 . . ?
O202 C204 H20G 109.5 . . ?
O202 C204 H20H 109.5 . . ?
C204 O202 Na2 108.0 . . ?
C205 O202 Na2 119.6 . . ?
C205 O202 C204 114.4 . . ?
O202 C205 H20I 110.0 . . ?
O202 C205 H20J 110.0 . . ?
O202 C205 C206 108.2 . . ?
H20I C205 H20J 108.4 . . ?
C206 C205 H20I 110.0 . . ?
C206 C205 H20J 110.0 . . ?
N202 C206 H20K 108.7 . . ?
N202 C206 H20L 108.7 . . ?
C205 C206 N202 114.3 . . ?
C205 C206 H20K 108.7 . . ?
C205 C206 H20L 108.7 . . ?
H20K C206 H20L 107.6 . . ?
N201 C207 H20M 108.9 . . ?
N201 C207 H20N 108.9 . . ?
N201 C207 C208 113.6 . . ?
H20M C207 H20N 107.7 . . ?
C208 C207 H20M 108.9 . . ?
C208 C207 H20N 108.9 . . ?
C207 C208 H20O 110.1 . . ?
C207 C208 H20P 110.1 . . ?
H20O C208 H20P 108.4 . . ?
O203 C208 C207 108.2 . . ?
O203 C208 H20O 110.1 . . ?
O203 C208 H20P 110.1 . . ?
C208 O203 Na2 118.3 . . ?
C208 O203 C209 112.7 . . ?
C209 O203 Na2 110.9 . . ?
O203 C209 H20Q 109.4 . . ?
O203 C209 H20R 109.4 . . ?
O203 C209 C210 111.3 . . ?
H20Q C209 H20R 108.0 . . ?
C210 C209 H20Q 109.4 . . ?
C210 C209 H20R 109.4 . . ?
C209 C210 H21A 109.3 . . ?
C209 C210 H21B 109.3 . . ?
H21A C210 H21B 108.0 . . ?
O204 C210 C209 111.4 . . ?
O204 C210 H21A 109.3 . . ?
O204 C210 H21B 109.3 . . ?
C210 O204 Na2 109.7 . . ?
C211 O204 Na2 118.1 . . ?
C211 O204 C210 114.1 . . ?
O204 C211 H21C 108.6 . . ?
O204 C211 H21D 108.6 . . ?
O204 C211 C212 114.8 . . ?
H21C C211 H21D 107.6 . . ?
C212 C211 H21C 108.6 . . ?
C212 C211 H21D 108.6 . . ?
N202 C212 H21E 108.8 . . ?
N202 C212 H21F 108.8 . . ?
C211 C212 N202 113.8 . . ?
C211 C212 H21E 108.8 . . ?
C211 C212 H21F 108.8 . . ?
H21E C212 H21F 107.7 . . ?
N201 C213 H21G 109.3 . . ?
N201 C213 H21H 109.3 . . ?
H21G C213 H21H 108.0 . . ?
C214 C213 N201 111.6 . . ?
C214 C213 H21G 109.3 . . ?
C214 C213 H21H 109.3 . . ?
C213 C214 H21I 110.3 . . ?
C213 C214 H21J 110.3 . . ?
H21I C214 H21J 108.5 . . ?
O205 C214 C213 107.2 . . ?
O205 C214 H21I 110.3 . . ?
O205 C214 H21J 110.3 . . ?
C214 O205 Na2 119.5 . . ?
C214 O205 C215 112.7 . . ?
C215 O205 Na2 109.1 . . ?
O205 C215 H21K 109.4 . . ?
O205 C215 H21L 109.4 . . ?
O205 C215 C216 111.1 . . ?
H21K C215 H21L 108.0 . . ?
C216 C215 H21K 109.4 . . ?
C216 C215 H21L 109.4 . . ?
C215 C216 H21M 109.6 . . ?
C215 C216 H21N 109.6 . . ?
H21M C216 H21N 108.1 . . ?
O206 C216 C215 110.2 . . ?
O206 C216 H21M 109.6 . . ?
O206 C216 H21N 109.6 . . ?
C216 O206 Na2 111.2 . . ?
C217 O206 Na2 116.8 . . ?
C217 O206 C216 112.2 . . ?
O206 C217 H21O 109.3 . . ?
O206 C217 H21P 109.3 . . ?
O206 C217 C218 111.7 . . ?
H21O C217 H21P 107.9 . . ?
C218 C217 H21O 109.3 . . ?
C218 C217 H21P 109.3 . . ?
N202 C218 C217 114.8 . . ?
N202 C218 H21Q 108.6 . . ?
N202 C218 H21R 108.6 . . ?
C217 C218 H21Q 108.6 . . ?
C217 C218 H21R 108.6 . . ?
H21Q C218 H21R 107.5 . . ?
C2 C1 Cl1 120.6(2) . . ?
C6 C1 Cl1 119.2(2) . . ?
C6 C1 C2 120.3(3) . . ?
C1 C2 Cl2 120.6(2) . . ?
C3 C2 Cl2 119.6(2) . . ?
C3 C2 C1 119.8(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N302 Na3 N301 176.3(4) . . ?
O301 Na3 N301 64.6(3) . . ?
O301 Na3 N302 112.0(4) . . ?
O301 Na3 O302 67.5(3) . . ?
O301 Na3 O304 176.3(4) . . ?
O301 Na3 O306 77.3(3) . . ?
O302 Na3 N301 112.0(4) . . ?
O302 Na3 N302 66.9(3) . . ?
O303 Na3 N301 66.2(3) . . ?
O303 Na3 N302 117.1(3) . . ?
O303 Na3 O301 112.2(4) . . ?
O303 Na3 O302 92.2(4) . . ?
O303 Na3 O304 67.7(3) . . ?
O303 Na3 O306 166.4(5) . . ?
O304 Na3 N301 118.1(4) . . ?
O304 Na3 N302 65.4(3) . . ?
O304 Na3 O302 108.8(4) . . ?
O304 Na3 O306 103.5(4) . . ?
O305 Na3 N301 66.7(3) . . ?
O305 Na3 N302 113.4(4) . . ?
O305 Na3 O301 100.6(4) . . ?
O305 Na3 O302 165.9(4) . . ?
O305 Na3 O303 99.6(4) . . ?
O305 Na3 O304 83.0(4) . . ?
O305 Na3 O306 68.3(3) . . ?
O306 Na3 N301 112.1(4) . . ?
O306 Na3 N302 65.1(3) . . ?
O306 Na3 O302 100.7(4) . . ?
C301 N301 Na3 110.7(7) . . ?
C301 N301 C307 106.5(10) . . ?
C301 N301 C313 108.9(10) . . ?
C307 N301 Na3 107.2(7) . . ?
C307 N301 C313 115.4(10) . . ?
C313 N301 Na3 108.1(7) . . ?
C306 N302 Na3 107.4(6) . . ?
C312 N302 Na3 111.4(6) . . ?
C312 N302 C306 110.1(9) . . ?
C318 N302 Na3 110.9(6) . . ?
C318 N302 C306 109.2(9) . . ?
C318 N302 C312 107.9(9) . . ?
N301 C301 H30A 108.4 . . ?
N301 C301 H30B 108.4 . . ?
N301 C301 C302 115.5(9) . . ?
H30A C301 H30B 107.5 . . ?
C302 C301 H30A 108.4 . . ?
C302 C301 H30B 108.4 . . ?
C301 C302 H30C 109.6 . . ?
C301 C302 H30D 109.6 . . ?
H30C C302 H30D 108.1 . . ?
O301 C302 C301 110.5(10) . . ?
O301 C302 H30C 109.6 . . ?
O301 C302 H30D 109.6 . . ?
C302 O301 Na3 120.8(7) . . ?
C302 O301 C303 121.0(11) . . ?
C303 O301 Na3 108.4(8) . . ?
O301 C303 H30E 108.8 . . ?
O301 C303 H30F 108.8 . . ?
O301 C303 C304 113.6(12) . . ?
H30E C303 H30F 107.7 . . ?
C304 C303 H30E 108.8 . . ?
C304 C303 H30F 108.8 . . ?
C303 C304 H30G 108.0 . . ?
C303 C304 H30H 108.0 . . ?
C303 C304 O302 117.0(10) . . ?
H30G C304 H30H 107.3 . . ?
O302 C304 H30G 108.0 . . ?
O302 C304 H30H 108.0 . . ?
C304 O302 Na3 109.1(6) . . ?
C305 O302 Na3 114.3(7) . . ?
C305 O302 C304 118.1(10) . . ?
O302 C305 H30I 109.2 . . ?
O302 C305 H30J 109.2 . . ?
O302 C305 C306 112.2(9) . . ?
H30I C305 H30J 107.9 . . ?
C306 C305 H30I 109.2 . . ?
C306 C305 H30J 109.2 . . ?
N302 C306 H30K 108.8 . . ?
N302 C306 H30L 108.8 . . ?
C305 C306 N302 114.0(9) . . ?
C305 C306 H30K 108.8 . . ?
C305 C306 H30L 108.8 . . ?
H30K C306 H30L 107.6 . . ?
N301 C307 H30M 108.7 . . ?
N301 C307 H30N 108.7 . . ?
N301 C307 C308 114.2(9) . . ?
H30M C307 H30N 107.6 . . ?
C308 C307 H30M 108.7 . . ?
C308 C307 H30N 108.7 . . ?
C307 C308 H30O 109.5 . . ?
C307 C308 H30P 109.5 . . ?
H30O C308 H30P 108.1 . . ?
O303 C308 C307 110.7(9) . . ?
O303 C308 H30O 109.5 . . ?
O303 C308 H30P 109.5 . . ?
C308 O303 Na3 121.3(6) . . ?
C309 O303 Na3 118.5(6) . . ?
C309 O303 C308 111.0(8) . . ?
O303 C309 H30Q 109.6 . . ?
O303 C309 H30R 109.6 . . ?
O303 C309 C310 110.5(9) . . ?
H30Q C309 H30R 108.1 . . ?
C310 C309 H30Q 109.6 . . ?
C310 C309 H30R 109.6 . . ?
C309 C310 H31A 109.6 . . ?
C309 C310 H31B 109.6 . . ?
C309 C310 O304 110.4(9) . . ?
H31A C310 H31B 108.1 . . ?
O304 C310 H31A 109.6 . . ?
O304 C310 H31B 109.6 . . ?
C310 O304 Na3 104.1(6) . . ?
C311 O304 Na3 116.6(6) . . ?
C311 O304 C310 108.1(8) . . ?
O304 C311 H31C 108.7 . . ?
O304 C311 H31D 108.7 . . ?
O304 C311 C312 114.4(9) . . ?
H31C C311 H31D 107.6 . . ?
C312 C311 H31C 108.7 . . ?
C312 C311 H31D 108.7 . . ?
N302 C312 C311 108.5(8) . . ?
N302 C312 H31E 110.0 . . ?
N302 C312 H31F 110.0 . . ?
C311 C312 H31E 110.0 . . ?
C311 C312 H31F 110.0 . . ?
H31E C312 H31F 108.4 . . ?
N301 C313 H31G 108.7 . . ?
N301 C313 H31H 108.7 . . ?
N301 C313 C314 114.1(10) . . ?
H31G C313 H31H 107.6 . . ?
C314 C313 H31G 108.7 . . ?
C314 C313 H31H 108.7 . . ?
C313 C314 H31I 110.0 . . ?
C313 C314 H31J 110.0 . . ?
H31I C314 H31J 108.4 . . ?
O305 C314 C313 108.6(10) . . ?
O305 C314 H31I 110.0 . . ?
O305 C314 H31J 110.0 . . ?
C314 O305 Na3 117.4(7) . . ?
C315 O305 Na3 111.1(6) . . ?
C315 O305 C314 111.0(10) . . ?
O305 C315 H31K 109.8 . . ?
O305 C315 H31L 109.8 . . ?
O305 C315 C316 109.2(11) . . ?
H31K C315 H31L 108.3 . . ?
C316 C315 H31K 109.8 . . ?
C316 C315 H31L 109.8 . . ?
C315 C316 H31M 110.2 . . ?
C315 C316 H31N 110.2 . . ?
H31M C316 H31N 108.5 . . ?
O306 C316 C315 107.6(10) . . ?
O306 C316 H31M 110.2 . . ?
O306 C316 H31N 110.2 . . ?
C316 O306 Na3 109.6(6) . . ?
C317 O306 Na3 119.8(6) . . ?
C317 O306 C316 124.0(10) . . ?
O306 C317 H31O 107.7 . . ?
O306 C317 H31P 107.7 . . ?
O306 C317 C318 118.6(10) . . ?
H31O C317 H31P 107.1 . . ?
C318 C317 H31O 107.7 . . ?
C318 C317 H31P 107.7 . . ?
N302 C318 H31Q 108.8 . . ?
N302 C318 H31R 108.8 . . ?
C317 C318 N302 113.8(9) . . ?
C317 C318 H31Q 108.8 . . ?
C317 C318 H31R 108.8 . . ?
H31Q C318 H31R 107.7 . . ?
N402 Na4 N401 178.2(4) . . ?
O401 Na4 N401 62.0(2) . . ?
O401 Na4 N402 118.8(3) . . ?
O402 Na4 N401 114.0(3) . . ?
O402 Na4 N402 67.6(3) . . ?
O402 Na4 O401 65.4(3) . . ?
O403 Na4 N401 65.5(3) . . ?
O403 Na4 N402 115.4(3) . . ?
O403 Na4 O401 100.6(3) . . ?
O403 Na4 O402 88.8(3) . . ?
O404 Na4 N401 112.9(3) . . ?
O404 Na4 N402 66.5(3) . . ?
O404 Na4 O401 169.6(4) . . ?
O404 Na4 O402 111.6(3) . . ?
O404 Na4 O403 69.1(2) . . ?
O404 Na4 O405 81.5(3) . . ?
O405 Na4 N401 64.5(3) . . ?
O405 Na4 N402 113.7(3) . . ?
O405 Na4 O401 103.0(3) . . ?
O405 Na4 O402 165.0(3) . . ?
O405 Na4 O403 103.2(3) . . ?
O406 Na4 N401 110.8(3) . . ?
O406 Na4 N402 68.0(3) . . ?
O406 Na4 O401 82.5(3) . . ?
O406 Na4 O402 98.5(3) . . ?
O406 Na4 O403 172.7(4) . . ?
O406 Na4 O404 107.9(3) . . ?
O406 Na4 O405 69.6(3) . . ?
C401 N401 Na4 107.9(6) . . ?
C401 N401 C413 106.6(7) . . ?
C407 N401 Na4 106.3(6) . . ?
C407 N401 C401 116.5(8) . . ?
C407 N401 C413 113.4(8) . . ?
C413 N401 Na4 105.5(5) . . ?
C406 N402 Na4 104.4(6) . . ?
C412 N402 Na4 111.6(6) . . ?
C412 N402 C406 106.2(8) . . ?
C418 N402 Na4 108.8(6) . . ?
C418 N402 C406 112.9(8) . . ?
C418 N402 C412 112.7(8) . . ?
N401 C401 H40A 109.2 . . ?
N401 C401 H40B 109.2 . . ?
N401 C401 C402 111.9(8) . . ?
H40A C401 H40B 107.9 . . ?
C402 C401 H40A 109.2 . . ?
C402 C401 H40B 109.2 . . ?
C401 C402 H40C 109.1 . . ?
C401 C402 H40D 109.1 . . ?
H40C C402 H40D 107.9 . . ?
O401 C402 C401 112.4(8) . . ?
O401 C402 H40C 109.1 . . ?
O401 C402 H40D 109.1 . . ?
C402 O401 Na4 124.3(5) . . ?
C402 O401 C403 126.7(8) . . ?
C403 O401 Na4 109.0(6) . . ?
O401 C403 H40E 110.5 . . ?
O401 C403 H40F 110.5 . . ?
O401 C403 C404 106.3(9) . . ?
H40E C403 H40F 108.7 . . ?
C404 C403 H40E 110.5 . . ?
C404 C403 H40F 110.5 . . ?
C403 C404 H40G 108.9 . . ?
C403 C404 H40H 108.9 . . ?
C403 C404 O402 113.5(9) . . ?
H40G C404 H40H 107.7 . . ?
O402 C404 H40G 108.9 . . ?
O402 C404 H40H 108.9 . . ?
C404 O402 Na4 112.1(5) . . ?
C405 O402 Na4 115.7(6) . . ?
C405 O402 C404 111.2(8) . . ?
O402 C405 H40I 110.3 . . ?
O402 C405 H40J 110.3 . . ?
O402 C405 C406 107.3(8) . . ?
H40I C405 H40J 108.5 . . ?
C406 C405 H40I 110.3 . . ?
C406 C405 H40J 110.3 . . ?
N402 C406 H40K 109.5 . . ?
N402 C406 H40L 109.5 . . ?
C405 C406 N402 110.8(8) . . ?
C405 C406 H40K 109.5 . . ?
C405 C406 H40L 109.5 . . ?
H40K C406 H40L 108.1 . . ?
N401 C407 H40M 108.6 . . ?
N401 C407 H40N 108.6 . . ?
N401 C407 C408 114.5(8) . . ?
H40M C407 H40N 107.6 . . ?
C408 C407 H40M 108.6 . . ?
C408 C407 H40N 108.6 . . ?
C407 C408 H40O 109.7 . . ?
C407 C408 H40P 109.7 . . ?
H40O C408 H40P 108.2 . . ?
O403 C408 C407 109.7(7) . . ?
O403 C408 H40O 109.7 . . ?
O403 C408 H40P 109.7 . . ?
C408 O403 Na4 118.7(5) . . ?
C409 O403 Na4 115.1(5) . . ?
C409 O403 C408 110.2(7) . . ?
O403 C409 H40Q 109.9 . . ?
O403 C409 H40R 109.9 . . ?
O403 C409 C410 108.8(7) . . ?
H40Q C409 H40R 108.3 . . ?
C410 C409 H40Q 109.9 . . ?
C410 C409 H40R 109.9 . . ?
C409 C410 H41A 108.5 . . ?
C409 C410 H41B 108.5 . . ?
H41A C410 H41B 107.5 . . ?
O404 C410 C409 115.0(8) . . ?
O404 C410 H41A 108.5 . . ?
O404 C410 H41B 108.5 . . ?
C410 O404 Na4 107.8(5) . . ?
C411 O404 Na4 114.9(6) . . ?
C411 O404 C410 113.6(7) . . ?
O404 C411 H41C 109.8 . . ?
O404 C411 H41D 109.8 . . ?
O404 C411 C412 109.2(8) . . ?
H41C C411 H41D 108.3 . . ?
C412 C411 H41C 109.8 . . ?
C412 C411 H41D 109.8 . . ?
N402 C412 C411 109.8(7) . . ?
N402 C412 H41E 109.7 . . ?
N402 C412 H41F 109.7 . . ?
C411 C412 H41E 109.7 . . ?
C411 C412 H41F 109.7 . . ?
H41E C412 H41F 108.2 . . ?
N401 C413 H41G 109.8 . . ?
N401 C413 H41H 109.8 . . ?
H41G C413 H41H 108.2 . . ?
C414 C413 N401 109.5(7) . . ?
C414 C413 H41G 109.8 . . ?
C414 C413 H41H 109.8 . . ?
C413 C414 H41I 111.0 . . ?
C413 C414 H41J 111.0 . . ?
H41I C414 H41J 109.0 . . ?
O405 C414 C413 103.9(8) . . ?
O405 C414 H41I 111.0 . . ?
O405 C414 H41J 111.0 . . ?
C414 O405 Na4 121.5(6) . . ?
C415 O405 Na4 110.5(6) . . ?
C415 O405 C414 109.8(8) . . ?
O405 C415 H41K 110.2 . . ?
O405 C415 H41L 110.2 . . ?
O405 C415 C416 107.8(9) . . ?
H41K C415 H41L 108.5 . . ?
C416 C415 H41K 110.2 . . ?
C416 C415 H41L 110.2 . . ?
C415 C416 H41M 109.9 . . ?
C415 C416 H41N 109.9 . . ?
H41M C416 H41N 108.3 . . ?
O406 C416 C415 109.0(9) . . ?
O406 C416 H41M 109.9 . . ?
O406 C416 H41N 109.9 . . ?
C416 O406 Na4 110.2(5) . . ?
C417 O406 Na4 113.7(6) . . ?
C417 O406 C416 109.2(8) . . ?
O406 C417 H41O 110.5 . . ?
O406 C417 H41P 110.5 . . ?
O406 C417 C418 106.4(8) . . ?
H41O C417 H41P 108.6 . . ?
C418 C417 H41O 110.5 . . ?
C418 C417 H41P 110.5 . . ?
N402 C418 C417 110.9(8) . . ?
N402 C418 H41Q 109.5 . . ?
N402 C418 H41R 109.5 . . ?
C417 C418 H41Q 109.5 . . ?
C417 C418 H41R 109.5 . . ?
H41Q C418 H41R 108.0 . . ?

_olex2_submission_original_sample_id PbPc-crypt222
_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 1.052
_oxdiff_exptl_absorpt_empirical_full_min 0.957
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene'
_chemical_compound_source        no
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       ', Magnetic properties'
