# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_EtBpy-Pb3I8
_database_code_depnum_ccdc_archive 'CCDC 1896444'
loop_
_audit_author_name
_audit_author_address
'Guang-Ning Liu'
;University of Jinan
China
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_audit_creation_date             2016-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
(1,1'-diethyl-[2,2'-bipyridine]-1,1'-diium)Pb3I8
_chemical_formula_moiety         'I8 Pb3, C14 H19 N2'
_chemical_formula_sum            'C14 H19 I8 N2 Pb3'
_chemical_formula_weight         1852.08
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.8325(3)
_cell_length_b                   22.8994(6)
_cell_length_c                   18.3031(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.994(4)
_cell_angle_gamma                90
_cell_volume                     3270.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9020
_cell_measurement_theta_min      3.4080
_shelx_estimated_absorpt_T_max   'not measured'
_shelx_estimated_absorpt_T_min   'not measured'
_exptl_absorpt_coefficient_mu    22.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3148
_exptl_crystal_preparation       'photoconductive property'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18810
_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         25.500
_diffrn_reflns_theta_min         3.275
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                4666
_reflns_number_total             6086
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       0.000792(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B)
2.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_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
Pb1 Pb 0.97050(2) -0.02906(2) 0.73182(2) 0.03674(5) Uani 1 1 d . . . . .
Pb2 Pb 1.25274(2) 0.05039(2) 0.53560(2) 0.03436(5) Uani 1 1 d . . . . .
Pb3 Pb 0.53809(2) 0.12880(2) 0.34227(2) 0.03866(5) Uani 1 1 d . . . . .
I1 I 0.88697(5) 0.01261(2) 0.87906(2) 0.06400(11) Uani 1 1 d . . . . .
I2 I 1.10527(4) 0.09704(2) 0.67657(2) 0.04421(9) Uani 1 1 d . . . . .
I3 I 1.61175(3) 0.00745(2) 0.61792(2) 0.03515(8) Uani 1 1 d . . . . .
I4 I 1.42608(4) 0.16944(2) 0.50218(2) 0.05120(10) Uani 1 1 d . . . . .
I5 I 0.90560(3) 0.08240(2) 0.43617(2) 0.03694(8) Uani 1 1 d . . . . .
I6 I 0.66383(4) 0.06076(2) 0.20277(2) 0.04543(9) Uani 1 1 d . . . . .
I7 I 0.68844(4) 0.24613(2) 0.31033(2) 0.06194(11) Uani 1 1 d . . . . .
I8 I 0.19515(4) 0.15658(2) 0.25190(2) 0.06220(12) Uani 1 1 d . . . . .
N1 N 0.1924(5) 0.31875(19) 0.5318(2) 0.0606(14) Uani 1 1 d . . . . .
N2 N 0.0063(5) 0.36737(17) 0.3710(2) 0.0542(13) Uani 1 1 d . . . . .
C1 C 0.1860(7) 0.2951(2) 0.5980(3) 0.081(2) Uani 1 1 d . . . . .
H1 H 0.2674 0.3056 0.6358 0.097 Uiso 1 1 calc R . . . .
C2 C 0.0617(8) 0.2558(3) 0.6110(4) 0.090(2) Uani 1 1 d . . . . .
H2 H 0.0511 0.2424 0.6584 0.108 Uiso 1 1 calc R . . . .
C3 C -0.0530(8) 0.2352(2) 0.5510(3) 0.083(2) Uani 1 1 d . . . . .
H3A H -0.0448 0.1930 0.5489 0.099 Uiso 1 1 calc R . . . .
H3B H -0.1694 0.2448 0.5608 0.099 Uiso 1 1 calc R . . . .
C4 C -0.0238(6) 0.2569(2) 0.4856(3) 0.0670(18) Uani 1 1 d . . . . .
H4 H -0.0840 0.2409 0.4443 0.080 Uiso 1 1 calc R . . . .
C5 C 0.0897(7) 0.3015(2) 0.4752(3) 0.0694(19) Uani 1 1 d . . . . .
C6 C 0.1180(6) 0.3266(2) 0.4009(3) 0.0499(15) Uani 1 1 d . . . . .
C7 C 0.2301(6) 0.3028(2) 0.3590(3) 0.0537(16) Uani 1 1 d . . . . .
H7 H 0.3037 0.2736 0.3779 0.064 Uiso 1 1 calc R . . . .
C8 C 0.2376(7) 0.3213(2) 0.2871(3) 0.0641(17) Uani 1 1 d . . . . .
H8 H 0.3176 0.3054 0.2582 0.077 Uiso 1 1 calc R . . . .
C9 C 0.1276(7) 0.3625(2) 0.2599(3) 0.0642(18) Uani 1 1 d . . . . .
H9 H 0.1284 0.3746 0.2114 0.077 Uiso 1 1 calc R . . . .
C10 C 0.0166(6) 0.3862(2) 0.3033(3) 0.0625(18) Uani 1 1 d . . . . .
H10 H -0.0545 0.4164 0.2854 0.075 Uiso 1 1 calc R . . . .
C11 C -0.1452(8) 0.3913(3) 0.4104(4) 0.099(3) Uani 1 1 d . . . . .
H11A H -0.2297 0.4084 0.3748 0.119 Uiso 1 1 calc R . . . .
H11B H -0.1994 0.3597 0.4350 0.119 Uiso 1 1 calc R . . . .
C12 C -0.0869(9) 0.4338(3) 0.4620(4) 0.104(3) Uani 1 1 d . . . . .
H12A H -0.1819 0.4484 0.4862 0.156 Uiso 1 1 calc R . . . .
H12B H -0.0043 0.4167 0.4975 0.156 Uiso 1 1 calc R . . . .
H12C H -0.0346 0.4653 0.4374 0.156 Uiso 1 1 calc R . . . .
C13 C 0.3266(6) 0.3662(2) 0.5260(3) 0.0614(17) Uani 1 1 d . . . . .
H13A H 0.3088 0.3851 0.4785 0.074 Uiso 1 1 calc R . . . .
H13B H 0.3147 0.3955 0.5635 0.074 Uiso 1 1 calc R . . . .
C14 C 0.4959(8) 0.3417(3) 0.5349(5) 0.119(3) Uani 1 1 d . . . . .
H14A H 0.5790 0.3722 0.5311 0.179 Uiso 1 1 calc R . . . .
H14B H 0.5140 0.3235 0.5822 0.179 Uiso 1 1 calc R . . . .
H14C H 0.5081 0.3131 0.4973 0.179 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
Pb1 I1 2.9846(4) . ?
Pb1 I2 3.2652(4) . ?
Pb1 I6 3.0929(3) 3_756 ?
Pb1 I8 3.2197(4) 3_656 ?
Pb2 I2 3.1067(4) . ?
Pb2 I3 3.2259(3) . ?
Pb2 I3 3.3609(4) 3_856 ?
Pb2 I4 3.1296(4) . ?
Pb2 I5 3.3410(3) 3_756 ?
Pb2 I5 3.2219(3) . ?
Pb3 I4 3.2633(4) 1_455 ?
Pb3 I5 3.3922(3) . ?
Pb3 I6 3.2178(4) . ?
Pb3 I7 3.0112(4) . ?
Pb3 I8 3.0956(4) . ?
I3 Pb2 3.3611(4) 3_856 ?
I4 Pb3 3.2632(4) 1_655 ?
I5 Pb2 3.3411(3) 3_756 ?
I6 Pb1 3.0930(3) 3_756 ?
I8 Pb1 3.2197(4) 3_656 ?
N1 C1 1.332(7) . ?
N1 C5 1.317(6) . ?
N1 C13 1.522(6) . ?
N2 C6 1.362(6) . ?
N2 C10 1.320(7) . ?
N2 C11 1.543(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.437(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.335(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(7) . ?
C5 C6 1.511(7) . ?
C6 C7 1.332(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.345(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.342(7) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.402(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.436(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Pb1 I2 95.688(10) . . ?
I1 Pb1 I6 89.653(10) . 3_756 ?
I1 Pb1 I8 94.853(12) . 3_656 ?
I6 Pb1 I2 90.804(9) 3_756 . ?
I6 Pb1 I8 96.795(10) 3_756 3_656 ?
I8 Pb1 I2 167.033(11) 3_656 . ?
I2 Pb2 I3 175.702(9) . 3_856 ?
I2 Pb2 I3 95.102(9) . . ?
I2 Pb2 I4 93.542(10) . . ?
I2 Pb2 I5 90.844(9) . 3_756 ?
I2 Pb2 I5 91.971(9) . . ?
I3 Pb2 I3 86.818(9) . 3_856 ?
I3 Pb2 I5 88.315(8) . 3_756 ?
I4 Pb2 I3 88.938(9) . . ?
I4 Pb2 I3 90.335(9) . 3_856 ?
I4 Pb2 I5 175.016(10) . 3_756 ?
I4 Pb2 I5 92.895(9) . . ?
I5 Pb2 I3 85.362(8) 3_756 3_856 ?
I5 Pb2 I3 85.973(8) . 3_856 ?
I5 Pb2 I3 172.572(9) . . ?
I5 Pb2 I5 89.315(8) . 3_756 ?
I4 Pb3 I5 85.265(9) 1_455 . ?
I6 Pb3 I4 167.035(10) . 1_455 ?
I6 Pb3 I5 86.879(9) . . ?
I7 Pb3 I4 93.433(10) . 1_455 ?
I7 Pb3 I5 92.803(9) . . ?
I7 Pb3 I6 97.241(11) . . ?
I7 Pb3 I8 92.791(10) . . ?
I8 Pb3 I4 97.591(11) . 1_455 ?
I8 Pb3 I5 173.555(10) . . ?
I8 Pb3 I6 89.242(10) . . ?
Pb2 I2 Pb1 96.123(9) . . ?
Pb2 I3 Pb2 93.182(9) . 3_856 ?
Pb2 I4 Pb3 94.703(10) . 1_655 ?
Pb2 I5 Pb2 90.685(8) . 3_756 ?
Pb2 I5 Pb3 93.059(8) 3_756 . ?
Pb2 I5 Pb3 174.042(11) . . ?
Pb1 I6 Pb3 98.254(10) 3_756 . ?
Pb3 I8 Pb1 95.857(10) . 3_656 ?
C1 N1 C13 115.8(4) . . ?
C5 N1 C1 121.7(5) . . ?
C5 N1 C13 122.6(4) . . ?
C6 N2 C11 123.3(4) . . ?
C10 N2 C6 120.8(4) . . ?
C10 N2 C11 115.8(4) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.7(5) . . ?
C2 C1 H1 119.6 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.8(5) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4 117.9 . . ?
C3 C4 C5 124.3(5) . . ?
C5 C4 H4 117.9 . . ?
N1 C5 C4 118.2(5) . . ?
N1 C5 C6 117.8(5) . . ?
C4 C5 C6 123.6(5) . . ?
N2 C6 C5 118.9(4) . . ?
C7 C6 N2 118.8(4) . . ?
C7 C6 C5 121.2(4) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 121.3(5) . . ?
N2 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N2 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 N2 110.1(5) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 N1 110.5(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 6.3(9) . . . . ?
N1 C5 C6 N2 -105.9(6) . . . . ?
N1 C5 C6 C7 85.9(6) . . . . ?
N2 C6 C7 C8 2.9(7) . . . . ?
C1 N1 C5 C4 -1.4(8) . . . . ?
C1 N1 C5 C6 -174.1(5) . . . . ?
C1 N1 C13 C14 68.7(6) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C2 C3 C4 C5 -8.7(9) . . . . ?
C3 C4 C5 N1 9.3(8) . . . . ?
C3 C4 C5 C6 -178.4(5) . . . . ?
C4 C5 C6 N2 81.8(6) . . . . ?
C4 C5 C6 C7 -86.4(7) . . . . ?
C5 N1 C1 C2 -6.1(8) . . . . ?
C5 N1 C13 C14 -110.6(6) . . . . ?
C5 C6 C7 C8 171.1(5) . . . . ?
C6 N2 C10 C9 5.5(7) . . . . ?
C6 N2 C11 C12 79.5(7) . . . . ?
C6 C7 C8 C9 -1.6(8) . . . . ?
C7 C8 C9 C10 2.0(8) . . . . ?
C8 C9 C10 N2 -4.0(8) . . . . ?
C10 N2 C6 C5 -173.4(4) . . . . ?
C10 N2 C6 C7 -4.9(7) . . . . ?
C10 N2 C11 C12 -104.5(6) . . . . ?
C11 N2 C6 C5 2.5(7) . . . . ?
C11 N2 C6 C7 170.9(5) . . . . ?
C11 N2 C10 C9 -170.6(5) . . . . ?
C13 N1 C1 C2 174.5(5) . . . . ?
C13 N1 C5 C4 178.0(5) . . . . ?
C13 N1 C5 C6 5.2(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuIBpy-Pb2I6
_database_code_depnum_ccdc_archive 'CCDC 1896445'
loop_
_audit_author_name
_audit_author_address
'Guang-Ning Liu'
;University of Jinan
China
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_audit_creation_date             2016-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        "[CuII(2,2'-bipyridine)2I]2Pb2I6"
_chemical_formula_moiety         'I6 Pb2, 2(C20 H16 Cu I N4)'
_chemical_formula_sum            'C40 H32 Cu2 I8 N8 Pb2'
_chemical_formula_weight         2181.39
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   17.9449(10)
_cell_length_b                   19.4236(11)
_cell_length_c                   7.8786(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.945(4)
_cell_angle_gamma                90
_cell_volume                     2735.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7070
_cell_measurement_theta_min      3.5890
_shelx_estimated_absorpt_T_max   'not measured'
_shelx_estimated_absorpt_T_min   'not measured'
_exptl_absorpt_coefficient_mu    11.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16055
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.105
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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                3563
_reflns_number_total             5081
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;                                                            
CrysAlisPro, Agilent Technologies,                           
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)    
(compiled Aug 13 2014,18:06:01)                              
;
_computing_data_collection       
;                                                            
CrysAlisPro, Agilent Technologies,                           
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)    
(compiled Aug 13 2014,18:06:01)                              
;
_computing_data_reduction        
;                                                            
CrysAlisPro, Agilent Technologies,                           
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)    
(compiled Aug 13 2014,18:06:01)                              
;
_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    ?
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.03
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20)
;
_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
Pb1 Pb 0.12869(2) 0.75054(2) 0.76908(2) 0.04611(5) Uani 1 1 d . . . . .
I1 I 0.00974(2) 0.81794(2) 0.49488(3) 0.05763(9) Uani 1 1 d . . . . .
I2 I 0.26067(2) 0.80854(2) 0.54525(3) 0.05625(9) Uani 1 1 d . . . . .
I3 I 0.11291(2) 0.88207(2) 1.02933(3) 0.05646(9) Uani 1 1 d . . . . .
I4 I 0.61399(2) 0.62361(2) 0.94941(4) 0.08289(12) Uani 1 1 d . . . . .
Cu1 Cu 0.67177(2) 0.59174(3) 0.66516(6) 0.04888(15) Uani 1 1 d . . . . .
N1 N 0.58162(15) 0.62562(18) 0.5240(4) 0.0499(10) Uani 1 1 d . . . . .
N2 N 0.64595(16) 0.50266(18) 0.5150(4) 0.0529(10) Uani 1 1 d . . . . .
N3 N 0.74889(16) 0.6377(2) 0.5162(4) 0.0661(12) Uani 1 1 d . . . . .
N4 N 0.76637(18) 0.5554(2) 0.7797(5) 0.0749(13) Uani 1 1 d . . . . .
C1 C 0.5509(2) 0.6869(2) 0.5404(5) 0.0634(14) Uani 1 1 d . . . . .
H1 H 0.5725 0.7170 0.6222 0.076 Uiso 1 1 calc R . . . .
C2 C 0.4872(2) 0.7078(3) 0.4392(6) 0.0929(19) Uani 1 1 d . . . . .
H2 H 0.4677 0.7519 0.4497 0.112 Uiso 1 1 calc R . . . .
C3 C 0.4540(2) 0.6619(3) 0.3240(5) 0.0810(17) Uani 1 1 d . . . . .
H3 H 0.4104 0.6738 0.2579 0.097 Uiso 1 1 calc R . . . .
C4 C 0.4853(2) 0.5994(3) 0.3078(5) 0.0672(15) Uani 1 1 d . . . . .
H4 H 0.4631 0.5683 0.2291 0.081 Uiso 1 1 calc R . . . .
C5 C 0.55086(18) 0.5804(2) 0.4078(4) 0.0502(12) Uani 1 1 d . . . . .
C6 C 0.58905(19) 0.5131(2) 0.3963(4) 0.0531(13) Uani 1 1 d . . . . .
C7 C 0.5706(2) 0.4644(3) 0.2711(5) 0.0769(17) Uani 1 1 d . . . . .
H7 H 0.5316 0.4722 0.1877 0.092 Uiso 1 1 calc R . . . .
C8 C 0.6107(3) 0.4048(3) 0.2728(6) 0.0907(18) Uani 1 1 d . . . . .
H8 H 0.5970 0.3706 0.1936 0.109 Uiso 1 1 calc R . . . .
C9 C 0.6698(2) 0.3945(3) 0.3868(7) 0.0904(18) Uani 1 1 d . . . . .
H9 H 0.6990 0.3550 0.3847 0.109 Uiso 1 1 calc R . . . .
C10 C 0.6854(2) 0.4457(3) 0.5082(6) 0.0800(17) Uani 1 1 d . . . . .
H10 H 0.7258 0.4394 0.5887 0.096 Uiso 1 1 calc R . . . .
C11 C 0.7330(3) 0.6780(3) 0.3814(5) 0.095(2) Uani 1 1 d . . . . .
H11 H 0.6831 0.6887 0.3509 0.114 Uiso 1 1 calc R . . . .
C12 C 0.7862(3) 0.7047(4) 0.2846(7) 0.125(2) Uani 1 1 d . U . . .
H12 H 0.7750 0.7359 0.1965 0.151 Uiso 1 1 calc R . . . .
C13 C 0.8552(3) 0.6821(4) 0.3282(8) 0.153(3) Uani 1 1 d . . . . .
H13 H 0.8916 0.6959 0.2581 0.183 Uiso 1 1 calc R . . . .
C14 C 0.8790(3) 0.6419(4) 0.4602(8) 0.135(3) Uani 1 1 d . . . . .
H14 H 0.9291 0.6310 0.4865 0.161 Uiso 1 1 calc R . . . .
C15 C 0.8187(2) 0.6163(2) 0.5603(6) 0.0809(16) Uani 1 1 d . . . . .
C16 C 0.8274(2) 0.5722(3) 0.7045(6) 0.0781(14) Uani 1 1 d . U . . .
C17 C 0.8984(3) 0.5454(3) 0.7568(7) 0.121(2) Uani 1 1 d . U . . .
H17 H 0.9417 0.5552 0.7045 0.145 Uiso 1 1 calc R . . . .
C18 C 0.8958(3) 0.5047(4) 0.8890(8) 0.128(2) Uani 1 1 d . U . . .
H18 H 0.9415 0.4841 0.9220 0.154 Uiso 1 1 calc R . . . .
C19 C 0.8408(4) 0.4860(4) 0.9884(8) 0.132(2) Uani 1 1 d . U . . .
H19 H 0.8479 0.4600 1.0875 0.159 Uiso 1 1 calc R . . . .
C20 C 0.7673(3) 0.5138(3) 0.9142(7) 0.1133(19) Uani 1 1 d . U . . .
H20 H 0.7232 0.5022 0.9612 0.136 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
Pb1 I1 3.1848(3) . ?
Pb1 I1 3.1852(3) 4_576 ?
Pb1 I2 3.2820(3) 4_576 ?
Pb1 I2 3.2722(3) . ?
Pb1 I3 3.1922(3) 4_575 ?
Pb1 I3 3.3033(4) . ?
I1 Pb1 3.1852(3) 4_575 ?
I2 Pb1 3.2819(3) 4_575 ?
I3 Pb1 3.1922(3) 4_576 ?
I4 Cu1 2.6218(6) . ?
Cu1 N1 1.994(3) . ?
Cu1 N2 2.124(3) . ?
Cu1 N3 2.091(3) . ?
Cu1 N4 1.983(3) . ?
N1 C1 1.322(5) . ?
N1 C5 1.352(5) . ?
N2 C6 1.339(4) . ?
N2 C10 1.317(6) . ?
N3 C11 1.330(6) . ?
N3 C15 1.337(5) . ?
N4 C16 1.329(6) . ?
N4 C20 1.332(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.349(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(5) . ?
C5 C6 1.481(6) . ?
C6 C7 1.387(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.344(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.331(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.341(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.479(7) . ?
C15 C16 1.421(7) . ?
C16 C17 1.406(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.311(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.496(8) . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Pb1 I1 96.213(10) . 4_576 ?
I1 Pb1 I2 175.280(9) . 4_576 ?
I1 Pb1 I2 87.924(8) 4_576 4_576 ?
I1 Pb1 I2 174.734(9) 4_576 . ?
I1 Pb1 I2 88.099(8) . . ?
I1 Pb1 I3 87.935(9) 4_576 4_575 ?
I1 Pb1 I3 84.849(9) . 4_575 ?
I1 Pb1 I3 90.847(9) . . ?
I1 Pb1 I3 83.041(9) 4_576 . ?
I2 Pb1 I2 87.894(9) . 4_576 ?
I2 Pb1 I3 87.391(8) 4_576 . ?
I2 Pb1 I3 99.962(9) . . ?
I3 Pb1 I2 97.604(9) 4_575 4_576 ?
I3 Pb1 I2 89.448(9) 4_575 . ?
I3 Pb1 I3 169.533(10) 4_575 . ?
Pb1 I1 Pb1 76.401(7) . 4_575 ?
Pb1 I2 Pb1 73.889(7) . 4_575 ?
Pb1 I3 Pb1 74.647(8) 4_576 . ?
N1 Cu1 I4 92.13(9) . . ?
N1 Cu1 N2 80.25(12) . . ?
N1 Cu1 N3 95.18(12) . . ?
N2 Cu1 I4 125.77(8) . . ?
N3 Cu1 I4 135.11(10) . . ?
N3 Cu1 N2 99.11(13) . . ?
N4 Cu1 I4 94.68(11) . . ?
N4 Cu1 N1 173.19(14) . . ?
N4 Cu1 N2 95.76(13) . . ?
N4 Cu1 N3 79.94(14) . . ?
C1 N1 Cu1 124.5(3) . . ?
C1 N1 C5 120.2(3) . . ?
C5 N1 Cu1 115.3(3) . . ?
C6 N2 Cu1 112.4(3) . . ?
C10 N2 Cu1 127.9(3) . . ?
C10 N2 C6 118.6(4) . . ?
C11 N3 Cu1 126.4(3) . . ?
C11 N3 C15 121.5(4) . . ?
C15 N3 Cu1 111.8(3) . . ?
C16 N4 Cu1 114.5(3) . . ?
C16 N4 C20 123.3(4) . . ?
C20 N4 Cu1 122.0(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(4) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 118.7(4) . . ?
N1 C5 C6 116.8(3) . . ?
C4 C5 C6 124.5(4) . . ?
N2 C6 C5 114.8(3) . . ?
N2 C6 C7 120.9(4) . . ?
C7 C6 C5 124.2(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 116.9(5) . . ?
C10 C9 H9 121.5 . . ?
N2 C10 C9 123.5(4) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N3 C11 H11 118.2 . . ?
N3 C11 C12 123.7(5) . . ?
C12 C11 H11 118.2 . . ?
C11 C12 H12 123.0 . . ?
C13 C12 C11 114.1(6) . . ?
C13 C12 H12 123.0 . . ?
C12 C13 H13 115.9 . . ?
C12 C13 C14 128.3(6) . . ?
C14 C13 H13 115.9 . . ?
C13 C14 H14 122.9 . . ?
C13 C14 C15 114.3(5) . . ?
C15 C14 H14 122.9 . . ?
N3 C15 C14 118.0(4) . . ?
N3 C15 C16 115.5(4) . . ?
C16 C15 C14 126.5(4) . . ?
N4 C16 C15 117.8(4) . . ?
N4 C16 C17 122.6(5) . . ?
C17 C16 C15 119.5(4) . . ?
C16 C17 H17 124.4 . . ?
C18 C17 C16 111.2(5) . . ?
C18 C17 H17 124.4 . . ?
C17 C18 H18 113.0 . . ?
C17 C18 C19 134.0(6) . . ?
C19 C18 H18 113.0 . . ?
C18 C19 H19 125.1 . . ?
C18 C19 C20 109.7(5) . . ?
C20 C19 H19 125.1 . . ?
N4 C20 C19 118.7(5) . . ?
N4 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 -179.3(3) . . . . ?
Cu1 N1 C5 C4 177.5(3) . . . . ?
Cu1 N1 C5 C6 -2.0(4) . . . . ?
Cu1 N2 C6 C5 -7.0(4) . . . . ?
Cu1 N2 C6 C7 171.1(3) . . . . ?
Cu1 N2 C10 C9 -169.6(3) . . . . ?
Cu1 N3 C11 C12 -177.5(4) . . . . ?
Cu1 N3 C15 C14 177.1(4) . . . . ?
Cu1 N3 C15 C16 -4.8(5) . . . . ?
Cu1 N4 C16 C15 3.4(6) . . . . ?
Cu1 N4 C16 C17 -173.3(4) . . . . ?
Cu1 N4 C20 C19 177.3(4) . . . . ?
N1 C1 C2 C3 2.7(7) . . . . ?
N1 C5 C6 N2 6.2(5) . . . . ?
N1 C5 C6 C7 -171.8(4) . . . . ?
N2 C6 C7 C8 1.1(6) . . . . ?
N3 C11 C12 C13 5.5(9) . . . . ?
N3 C15 C16 N4 1.2(6) . . . . ?
N3 C15 C16 C17 177.9(5) . . . . ?
N4 C16 C17 C18 -2.0(8) . . . . ?
C1 N1 C5 C4 -1.0(5) . . . . ?
C1 N1 C5 C6 179.5(3) . . . . ?
C1 C2 C3 C4 -2.4(7) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 N1 1.2(6) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C4 C5 C6 N2 -173.2(3) . . . . ?
C4 C5 C6 C7 8.8(6) . . . . ?
C5 N1 C1 C2 -0.9(6) . . . . ?
C5 C6 C7 C8 179.0(4) . . . . ?
C6 N2 C10 C9 -2.0(6) . . . . ?
C6 C7 C8 C9 -3.8(7) . . . . ?
C7 C8 C9 C10 3.4(7) . . . . ?
C8 C9 C10 N2 -0.5(7) . . . . ?
C10 N2 C6 C5 -176.4(4) . . . . ?
C10 N2 C6 C7 1.7(6) . . . . ?
C11 N3 C15 C14 3.3(7) . . . . ?
C11 N3 C15 C16 -178.6(4) . . . . ?
C11 C12 C13 C14 -5.8(12) . . . . ?
C12 C13 C14 C15 4.7(12) . . . . ?
C13 C14 C15 N3 -3.1(8) . . . . ?
C13 C14 C15 C16 179.0(6) . . . . ?
C14 C15 C16 N4 179.1(5) . . . . ?
C14 C15 C16 C17 -4.1(8) . . . . ?
C15 N3 C11 C12 -4.7(8) . . . . ?
C15 C16 C17 C18 -178.6(5) . . . . ?
C16 N4 C20 C19 1.8(8) . . . . ?
C16 C17 C18 C19 -3.6(11) . . . . ?
C17 C18 C19 C20 7.3(11) . . . . ?
C18 C19 C20 N4 -5.8(8) . . . . ?
C20 N4 C16 C15 179.1(5) . . . . ?
C20 N4 C16 C17 2.4(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'photoconductive property'
####################################################################### 
# 
# 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_MnPhen-Pb2I6
_database_code_depnum_ccdc_archive 'CCDC 1896446'
loop_
_audit_author_name
_audit_author_address
'Guang-Ning Liu'
;University of Jinan
China
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_audit_creation_date             2016-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Mn(1,10-Phenanthroline)2Cl0.65I0.35]2Pb2I6'
_chemical_formula_moiety         'I6 Pb2, C48 H32 Cl1.29 I0.71 Mn2 N8'
_chemical_formula_sum            'C48 H32 Cl1.29 I6.71 Mn2 N8 Pb2'
_chemical_formula_weight         2142.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Mn I Pb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0083(6)
_cell_length_b                   15.9672(8)
_cell_length_c                   16.8500(9)
_cell_angle_alpha                71.256(5)
_cell_angle_beta                 77.764(4)
_cell_angle_gamma                68.460(5)
_cell_volume                     2829.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9820
_cell_measurement_theta_min      3.4950
_shelx_estimated_absorpt_T_max   'not measured'
_shelx_estimated_absorpt_T_min   'not measured'
_exptl_absorpt_coefficient_mu    10.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1935
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43227
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.253
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   83.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -       15.7007   77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   42.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   83.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -       15.7007   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   85.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -       15.7007   37.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -64.00   -8.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  113.0000   36.5546 56

#__ type_ start__ end____ width___ exp.time_
  6 omega  -52.00    9.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -57.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
  7 omega  -54.00   35.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -37.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   88.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -       15.7007  178.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega  -66.00  -12.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  117.0000 -106.5542 54

#__ type_ start__ end____ width___ exp.time_
 10 omega  -23.00   23.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -      -16.8725 -101.0000   86.0000 46

#__ type_ start__ end____ width___ exp.time_
 11 omega  -84.00    0.00   1.0000   25.4500
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  -57.0000 -180.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0415518000
_diffrn_orient_matrix_UB_12      -0.0167514000
_diffrn_orient_matrix_UB_13      0.0320507000
_diffrn_orient_matrix_UB_21      -0.0172190000
_diffrn_orient_matrix_UB_22      -0.0157781000
_diffrn_orient_matrix_UB_23      -0.0288985000
_diffrn_orient_matrix_UB_31      0.0453420000
_diffrn_orient_matrix_UB_32      -0.0439041000
_diffrn_orient_matrix_UB_33      0.0116797000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8771
_reflns_number_total             10505
_reflns_odcompleteness_completeness 99.81
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    ?
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+17.6771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I7) = Uanis(Cl1)
Uanis(I8) = Uanis(Cl2)
3. Others
 Sof(Cl1)=Sof(Cl2)=1-FVAR(1)
 Sof(I7)=Sof(I8)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46)
;
_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
Pb1 Pb -0.5000 0.0000 1.0000 0.04244(6) Uani 1 2 d S T P . .
Pb2 Pb -0.75582(2) 0.24563(2) 0.98986(2) 0.04306(4) Uani 1 1 d . . . . .
Pb3 Pb -1.0000 0.5000 1.0000 0.04651(7) Uani 1 2 d S T P . .
I1 I -0.78765(2) 0.03943(2) 1.06683(2) 0.05135(8) Uani 1 1 d . . . . .
I2 I -0.58711(2) 0.16614(2) 0.83621(2) 0.04431(8) Uani 1 1 d . . . . .
I3 I -0.52046(3) 0.15481(2) 1.09165(2) 0.05228(8) Uani 1 1 d . . . . .
I4 I -0.72853(2) 0.44940(2) 0.89409(2) 0.05038(8) Uani 1 1 d . . . . .
I5 I -0.90162(3) 0.31721(2) 1.15059(2) 0.05490(9) Uani 1 1 d . . . . .
I6 I -1.01541(2) 0.35965(2) 0.89967(2) 0.05832(9) Uani 1 1 d . . . . .
I7 I 0.41628(7) 0.19751(5) 0.38905(5) 0.0517(2) Uani 0.3545(5) 1 d . . . A 1
I8 I 0.63265(6) 0.36010(4) 0.39619(4) 0.03781(18) Uani 0.3545(5) 1 d . . . A 1
Mn1 Mn 0.38415(5) 0.38840(4) 0.37875(4) 0.04026(16) Uani 1 1 d . . . . .
Mn2 Mn 0.66584(5) 0.17192(4) 0.38841(4) 0.03903(16) Uani 1 1 d . . . . .
Cl1 Cl 0.44077(15) 0.21042(10) 0.39984(11) 0.0517(2) Uani 0.6455(5) 1 d . . . A
2
Cl2 Cl 0.60651(12) 0.34262(8) 0.40110(9) 0.03781(18) Uani 0.6455(5) 1 d . . . A
2
N1 N 0.8565(3) 0.1484(2) 0.4156(2) 0.0416(9) Uani 1 1 d . . . . .
N2 N 0.6782(3) 0.0974(2) 0.52617(19) 0.0412(9) Uani 1 1 d . . . . .
N3 N 0.7035(2) 0.03665(19) 0.35417(19) 0.0358(8) Uani 1 1 d . . . . .
N4 N 0.7280(3) 0.20015(19) 0.25026(19) 0.0397(9) Uani 1 1 d . . . . .
N5 N 0.3890(3) 0.43264(19) 0.23971(19) 0.0401(9) Uani 1 1 d . . . . .
N6 N 0.3620(3) 0.54331(19) 0.34076(19) 0.0384(9) Uani 1 1 d . . . . .
N7 N 0.1847(3) 0.40089(19) 0.3923(2) 0.0434(9) Uani 1 1 d . . . . .
N8 N 0.3122(3) 0.3890(2) 0.5134(2) 0.0409(9) Uani 1 1 d . . . . .
C1 C 0.9453(4) 0.1715(3) 0.3614(3) 0.0503(13) Uani 1 1 d . . . . .
H1 H 0.9377 0.1899 0.3040 0.060 Uiso 1 1 calc R . . . .
C2 C 1.0496(4) 0.1692(3) 0.3875(3) 0.0564(15) Uani 1 1 d . . . . .
H2 H 1.1102 0.1854 0.3478 0.068 Uiso 1 1 calc R . . . .
C3 C 1.0616(3) 0.1437(3) 0.4698(3) 0.0545(13) Uani 1 1 d . . . . .
H3 H 1.1299 0.1441 0.4872 0.065 Uiso 1 1 calc R . . . .
C4 C 0.9734(3) 0.1166(2) 0.5297(3) 0.0444(12) Uani 1 1 d . . . . .
C5 C 0.9815(4) 0.0861(3) 0.6182(3) 0.0590(14) Uani 1 1 d . . . . .
H5 H 1.0467 0.0874 0.6386 0.071 Uiso 1 1 calc R . . . .
C6 C 0.8960(4) 0.0552(3) 0.6729(3) 0.0604(15) Uani 1 1 d . . . . .
H6 H 0.9049 0.0342 0.7302 0.072 Uiso 1 1 calc R . . . .
C7 C 0.7915(3) 0.0540(3) 0.6450(2) 0.0414(12) Uani 1 1 d . . . . .
C8 C 0.7013(4) 0.0218(3) 0.6974(3) 0.0543(14) Uani 1 1 d . . . . .
H8 H 0.7080 -0.0031 0.7548 0.065 Uiso 1 1 calc R . . . .
C9 C 0.6038(4) 0.0262(3) 0.6660(3) 0.0610(15) Uani 1 1 d . . . . .
H9 H 0.5439 0.0040 0.7012 0.073 Uiso 1 1 calc R . . . .
C10 C 0.5954(4) 0.0645(3) 0.5804(3) 0.0553(14) Uani 1 1 d . . . . .
H10 H 0.5281 0.0676 0.5593 0.066 Uiso 1 1 calc R . . . .
C11 C 0.7768(3) 0.0903(2) 0.5571(2) 0.0362(10) Uani 1 1 d . . . . .
C12 C 0.8712(3) 0.1192(2) 0.4992(2) 0.0352(10) Uani 1 1 d . . . . .
C13 C 0.6888(3) -0.0426(2) 0.4046(3) 0.0421(11) Uani 1 1 d . . . . .
H13 H 0.6569 -0.0442 0.4602 0.050 Uiso 1 1 calc R . . . .
C14 C 0.7186(3) -0.1234(2) 0.3789(3) 0.0499(12) Uani 1 1 d . . . . .
H14 H 0.7068 -0.1774 0.4165 0.060 Uiso 1 1 calc R . . . .
C15 C 0.7660(3) -0.1219(2) 0.2967(3) 0.0474(12) Uani 1 1 d . . . . .
H15 H 0.7861 -0.1749 0.2779 0.057 Uiso 1 1 calc R . . . .
C16 C 0.7834(3) -0.0393(2) 0.2417(3) 0.0416(11) Uani 1 1 d . . . . .
C17 C 0.8353(4) -0.0333(3) 0.1554(3) 0.0533(12) Uani 1 1 d . . . . .
H17 H 0.8553 -0.0843 0.1338 0.064 Uiso 1 1 calc R . . . .
C18 C 0.8546(4) 0.0454(3) 0.1067(3) 0.0563(13) Uani 1 1 d . . . . .
H18 H 0.8927 0.0470 0.0523 0.068 Uiso 1 1 calc R . . . .
C19 C 0.8185(3) 0.1274(2) 0.1357(2) 0.0404(11) Uani 1 1 d . . . . .
C20 C 0.8362(4) 0.2123(3) 0.0847(3) 0.0490(13) Uani 1 1 d . . . . .
H20 H 0.8747 0.2163 0.0302 0.059 Uiso 1 1 calc R . . . .
C21 C 0.7964(4) 0.2876(3) 0.1162(3) 0.0519(13) Uani 1 1 d . . . . .
H21 H 0.8052 0.3443 0.0828 0.062 Uiso 1 1 calc R . . . .
C22 C 0.7427(4) 0.2797(3) 0.1981(3) 0.0496(12) Uani 1 1 d . . . . .
H22 H 0.7153 0.3325 0.2182 0.060 Uiso 1 1 calc R . . . .
C23 C 0.7655(3) 0.1248(2) 0.2182(2) 0.0346(9) Uani 1 1 d . . . . .
C24 C 0.7503(3) 0.0382(2) 0.2729(2) 0.0323(9) Uani 1 1 d . . . . .
C25 C 0.4007(4) 0.3797(3) 0.1898(3) 0.0516(13) Uani 1 1 d . . . . .
H25 H 0.4153 0.3158 0.2133 0.062 Uiso 1 1 calc R . . . .
C26 C 0.3920(4) 0.4158(3) 0.1038(3) 0.0517(12) Uani 1 1 d . . . . .
H26 H 0.3957 0.3770 0.0716 0.062 Uiso 1 1 calc R . . . .
C27 C 0.3782(4) 0.5072(3) 0.0666(3) 0.0521(13) Uani 1 1 d . . . . .
H27 H 0.3742 0.5312 0.0088 0.062 Uiso 1 1 calc R . . . .
C28 C 0.3699(3) 0.5660(3) 0.1167(2) 0.0422(11) Uani 1 1 d . . . . .
C29 C 0.3579(4) 0.6638(3) 0.0820(3) 0.0560(14) Uani 1 1 d . . . . .
H29 H 0.3569 0.6901 0.0242 0.067 Uiso 1 1 calc R . . . .
C30 C 0.3482(4) 0.7170(3) 0.1316(3) 0.0547(14) Uani 1 1 d . . . . .
H30 H 0.3423 0.7795 0.1078 0.066 Uiso 1 1 calc R . . . .
C31 C 0.3468(3) 0.6789(2) 0.2212(3) 0.0473(12) Uani 1 1 d . . . . .
C32 C 0.3337(3) 0.7334(3) 0.2752(3) 0.0525(13) Uani 1 1 d . . . . .
H32 H 0.3241 0.7968 0.2535 0.063 Uiso 1 1 calc R . . . .
C33 C 0.3351(3) 0.6929(3) 0.3602(3) 0.0508(12) Uani 1 1 d . . . . .
H33 H 0.3270 0.7282 0.3968 0.061 Uiso 1 1 calc R . . . .
C34 C 0.3489(3) 0.5973(2) 0.3911(2) 0.0432(11) Uani 1 1 d . . . . .
H34 H 0.3490 0.5702 0.4489 0.052 Uiso 1 1 calc R . . . .
C35 C 0.3612(3) 0.5832(2) 0.2574(2) 0.0360(10) Uani 1 1 d . . . . .
C36 C 0.3749(3) 0.5259(2) 0.2032(2) 0.0356(10) Uani 1 1 d . . . . .
C37 C 0.1201(4) 0.4093(3) 0.3342(3) 0.0534(12) Uani 1 1 d . . . . .
H37 H 0.1541 0.4196 0.2784 0.064 Uiso 1 1 calc R . . . .
C38 C 0.0048(4) 0.4036(3) 0.3512(3) 0.0578(13) Uani 1 1 d . . . . .
H38 H -0.0372 0.4107 0.3077 0.069 Uiso 1 1 calc R . . . .
C39 C -0.0459(4) 0.3874(3) 0.4322(3) 0.0590(14) Uani 1 1 d . . . . .
H39 H -0.1229 0.3825 0.4447 0.071 Uiso 1 1 calc R . . . .
C40 C 0.0179(3) 0.3781(3) 0.4972(3) 0.0501(13) Uani 1 1 d . . . . .
C41 C -0.0285(4) 0.3628(3) 0.5844(3) 0.0630(16) Uani 1 1 d . . . . .
H41 H -0.1027 0.3531 0.6007 0.076 Uiso 1 1 calc R . . . .
C42 C 0.0309(4) 0.3622(3) 0.6431(3) 0.0590(16) Uani 1 1 d . . . . .
H42 H -0.0041 0.3549 0.6987 0.071 Uiso 1 1 calc R . . . .
C43 C 0.1476(3) 0.3725(2) 0.6220(3) 0.0427(12) Uani 1 1 d . . . . .
C44 C 0.2141(4) 0.3744(3) 0.6798(3) 0.0536(15) Uani 1 1 d . . . . .
H44 H 0.1821 0.3689 0.7358 0.064 Uiso 1 1 calc R . . . .
C45 C 0.3239(4) 0.3841(3) 0.6554(3) 0.0513(13) Uani 1 1 d . . . . .
H45 H 0.3676 0.3870 0.6933 0.062 Uiso 1 1 calc R . . . .
C46 C 0.3701(4) 0.3895(3) 0.5714(2) 0.0504(13) Uani 1 1 d . . . . .
H46 H 0.4473 0.3939 0.5552 0.060 Uiso 1 1 calc R . . . .
C47 C 0.1997(3) 0.3816(2) 0.5385(2) 0.0366(11) Uani 1 1 d . . . . .
C48 C 0.1326(3) 0.3875(2) 0.4732(2) 0.0391(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 I1 3.2873(3) 2_457 ?
Pb1 I1 3.2873(3) . ?
Pb1 I2 3.1982(3) 2_457 ?
Pb1 I2 3.1982(3) . ?
Pb1 I3 3.2253(4) . ?
Pb1 I3 3.2253(3) 2_457 ?
Pb2 I1 3.2616(4) . ?
Pb2 I2 3.2277(4) . ?
Pb2 I3 3.2371(4) . ?
Pb2 I4 3.2377(3) . ?
Pb2 I5 3.1963(4) . ?
Pb2 I6 3.3770(4) . ?
Pb3 I4 3.3152(3) 2_367 ?
Pb3 I4 3.3152(3) . ?
Pb3 I5 3.2142(3) . ?
Pb3 I5 3.2143(3) 2_367 ?
Pb3 I6 3.2843(4) 2_367 ?
Pb3 I6 3.2843(4) . ?
I7 Mn1 2.8799(10) . ?
I7 Mn2 2.8701(11) . ?
I8 Mn1 2.9141(9) . ?
I8 Mn2 2.9250(9) . ?
Mn1 Cl1 2.5883(17) . ?
Mn1 Cl2 2.5734(15) . ?
Mn1 N5 2.213(3) . ?
Mn1 N6 2.274(3) . ?
Mn1 N7 2.297(3) . ?
Mn1 N8 2.252(3) . ?
Mn2 Cl1 2.5210(18) . ?
Mn2 Cl2 2.6204(15) . ?
Mn2 N1 2.301(3) . ?
Mn2 N2 2.251(3) . ?
Mn2 N3 2.275(3) . ?
Mn2 N4 2.240(3) . ?
N1 C1 1.329(5) . ?
N1 C12 1.363(5) . ?
N2 C10 1.337(5) . ?
N2 C11 1.346(5) . ?
N3 C13 1.328(4) . ?
N3 C24 1.362(5) . ?
N4 C22 1.342(5) . ?
N4 C23 1.364(5) . ?
N5 C25 1.328(6) . ?
N5 C36 1.376(4) . ?
N6 C34 1.342(6) . ?
N6 C35 1.344(5) . ?
N7 C37 1.319(6) . ?
N7 C48 1.359(5) . ?
N8 C46 1.318(6) . ?
N8 C47 1.363(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.338(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(6) . ?
C4 C5 1.425(6) . ?
C4 C12 1.409(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.352(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.439(7) . ?
C7 C8 1.388(6) . ?
C7 C11 1.429(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.354(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.441(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.407(5) . ?
C16 C17 1.442(6) . ?
C16 C24 1.391(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.332(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.431(6) . ?
C19 C20 1.417(5) . ?
C19 C23 1.395(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.354(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.445(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.352(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.417(7) . ?
C28 C29 1.445(6) . ?
C28 C36 1.395(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.331(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.435(6) . ?
C31 C32 1.400(7) . ?
C31 C35 1.409(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.403(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.437(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.355(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.406(7) . ?
C40 C41 1.432(7) . ?
C40 C48 1.400(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.332(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.428(6) . ?
C43 C44 1.397(7) . ?
C43 C47 1.398(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.345(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.393(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.456(6) . ?

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
I1 Pb1 I1 180.0 . 2_457 ?
I2 Pb1 I1 94.046(9) . 2_457 ?
I2 Pb1 I1 94.047(9) 2_457 . ?
I2 Pb1 I1 85.954(9) 2_457 2_457 ?
I2 Pb1 I1 85.953(9) . . ?
I2 Pb1 I2 180.0 2_457 . ?
I2 Pb1 I3 91.609(9) . 2_457 ?
I2 Pb1 I3 88.392(8) 2_457 2_457 ?
I2 Pb1 I3 91.608(8) 2_457 . ?
I2 Pb1 I3 88.392(9) . . ?
I3 Pb1 I1 95.249(9) . 2_457 ?
I3 Pb1 I1 84.751(9) . . ?
I3 Pb1 I1 84.750(9) 2_457 2_457 ?
I3 Pb1 I1 95.249(9) 2_457 . ?
I3 Pb1 I3 180.0 . 2_457 ?
I1 Pb2 I6 98.499(11) . . ?
I2 Pb2 I1 85.901(9) . . ?
I2 Pb2 I3 87.681(9) . . ?
I2 Pb2 I4 89.684(9) . . ?
I2 Pb2 I6 99.088(10) . . ?
I3 Pb2 I1 84.978(10) . . ?
I3 Pb2 I4 99.114(10) . . ?
I3 Pb2 I6 172.564(10) . . ?
I4 Pb2 I1 173.865(10) . . ?
I4 Pb2 I6 77.978(9) . . ?
I5 Pb2 I1 93.934(10) . . ?
I5 Pb2 I2 174.841(10) . . ?
I5 Pb2 I3 87.168(10) . . ?
I5 Pb2 I4 90.846(10) . . ?
I5 Pb2 I6 86.040(10) . . ?
I4 Pb3 I4 180.0 . 2_367 ?
I5 Pb3 I4 89.146(8) . . ?
I5 Pb3 I4 90.854(9) 2_367 . ?
I5 Pb3 I4 90.853(9) . 2_367 ?
I5 Pb3 I4 89.146(9) 2_367 2_367 ?
I5 Pb3 I5 180.0 . 2_367 ?
I5 Pb3 I6 87.317(10) . . ?
I5 Pb3 I6 92.684(9) . 2_367 ?
I5 Pb3 I6 87.315(9) 2_367 2_367 ?
I5 Pb3 I6 92.684(9) 2_367 . ?
I6 Pb3 I4 78.221(8) 2_367 2_367 ?
I6 Pb3 I4 101.779(9) 2_367 . ?
I6 Pb3 I4 101.780(9) . 2_367 ?
I6 Pb3 I4 78.221(9) . . ?
I6 Pb3 I6 180.0 2_367 . ?
Pb2 I1 Pb1 74.720(9) . . ?
Pb1 I2 Pb2 76.402(8) . . ?
Pb1 I3 Pb2 75.896(9) . . ?
Pb2 I4 Pb3 76.913(9) . . ?
Pb2 I5 Pb3 78.958(8) . . ?
Pb3 I6 Pb2 75.435(9) . . ?
Mn2 I7 Mn1 83.65(3) . . ?
Mn1 I8 Mn2 82.09(3) . . ?
I7 Mn1 I8 96.86(3) . . ?
Cl2 Mn1 Cl1 82.36(5) . . ?
N5 Mn1 I7 93.22(9) . . ?
N5 Mn1 I8 100.17(9) . . ?
N5 Mn1 Cl1 98.01(9) . . ?
N5 Mn1 Cl2 102.68(9) . . ?
N5 Mn1 N6 74.65(12) . . ?
N5 Mn1 N7 90.66(12) . . ?
N5 Mn1 N8 157.90(10) . . ?
N6 Mn1 I7 167.86(9) . . ?
N6 Mn1 I8 85.15(8) . . ?
N6 Mn1 Cl1 169.56(8) . . ?
N6 Mn1 Cl2 91.92(9) . . ?
N6 Mn1 N7 98.35(10) . . ?
N7 Mn1 I7 81.88(8) . . ?
N7 Mn1 I8 169.15(8) . . ?
N7 Mn1 Cl1 89.02(9) . . ?
N7 Mn1 Cl2 164.97(8) . . ?
N8 Mn1 I7 99.47(8) . . ?
N8 Mn1 I8 96.21(9) . . ?
N8 Mn1 Cl1 97.02(9) . . ?
N8 Mn1 Cl2 95.30(9) . . ?
N8 Mn1 N6 92.18(11) . . ?
N8 Mn1 N7 73.48(12) . . ?
I7 Mn2 I8 96.83(3) . . ?
Cl1 Mn2 Cl2 82.73(5) . . ?
N1 Mn2 I7 168.84(9) . . ?
N1 Mn2 I8 81.02(8) . . ?
N1 Mn2 Cl1 162.84(10) . . ?
N1 Mn2 Cl2 87.70(9) . . ?
N2 Mn2 I7 96.63(9) . . ?
N2 Mn2 I8 98.69(9) . . ?
N2 Mn2 Cl1 94.13(9) . . ?
N2 Mn2 Cl2 97.67(9) . . ?
N2 Mn2 N1 73.01(11) . . ?
N2 Mn2 N3 92.26(11) . . ?
N3 Mn2 I7 85.73(8) . . ?
N3 Mn2 I8 168.36(8) . . ?
N3 Mn2 Cl1 93.13(9) . . ?
N3 Mn2 Cl2 169.48(8) . . ?
N3 Mn2 N1 98.57(11) . . ?
N4 Mn2 I7 101.53(9) . . ?
N4 Mn2 I8 94.40(8) . . ?
N4 Mn2 Cl1 105.77(9) . . ?
N4 Mn2 Cl2 97.78(8) . . ?
N4 Mn2 N1 89.57(12) . . ?
N4 Mn2 N2 156.14(10) . . ?
N4 Mn2 N3 73.96(11) . . ?
Mn2 Cl1 Mn1 97.25(7) . . ?
Mn1 Cl2 Mn2 95.17(6) . . ?
C1 N1 Mn2 127.7(3) . . ?
C1 N1 C12 117.7(4) . . ?
C12 N1 Mn2 113.9(2) . . ?
C10 N2 Mn2 126.8(3) . . ?
C10 N2 C11 117.4(3) . . ?
C11 N2 Mn2 115.6(2) . . ?
C13 N3 Mn2 127.5(3) . . ?
C13 N3 C24 117.8(3) . . ?
C24 N3 Mn2 114.7(2) . . ?
C22 N4 Mn2 127.4(3) . . ?
C22 N4 C23 116.9(3) . . ?
C23 N4 Mn2 115.4(2) . . ?
C25 N5 Mn1 126.9(2) . . ?
C25 N5 C36 118.0(3) . . ?
C36 N5 Mn1 115.0(3) . . ?
C34 N6 Mn1 127.9(2) . . ?
C34 N6 C35 118.1(3) . . ?
C35 N6 Mn1 113.9(3) . . ?
C37 N7 Mn1 128.7(3) . . ?
C37 N7 C48 117.1(4) . . ?
C48 N7 Mn1 113.8(3) . . ?
C46 N8 Mn1 126.9(3) . . ?
C46 N8 C47 117.0(3) . . ?
C47 N8 Mn1 116.0(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 124.0(4) . . ?
C3 C4 C12 116.8(4) . . ?
C12 C4 C5 119.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(4) . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 124.9(4) . . ?
C8 C7 C11 116.9(4) . . ?
C11 C7 C6 118.3(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.3(4) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 124.1(4) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N2 C11 C7 122.2(3) . . ?
N2 C11 C12 118.6(3) . . ?
C7 C11 C12 119.2(4) . . ?
N1 C12 C4 122.6(3) . . ?
N1 C12 C11 117.2(3) . . ?
C4 C12 C11 120.2(3) . . ?
N3 C13 H13 118.2 . . ?
N3 C13 C14 123.6(4) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 122.3(4) . . ?
C24 C16 C15 118.0(4) . . ?
C24 C16 C17 119.7(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 122.9(4) . . ?
C23 C19 C18 119.6(3) . . ?
C23 C19 C20 117.5(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
N4 C22 C21 123.6(4) . . ?
N4 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N4 C23 C19 123.1(3) . . ?
N4 C23 C24 118.1(3) . . ?
C19 C23 C24 118.9(3) . . ?
N3 C24 C16 122.7(3) . . ?
N3 C24 C23 117.5(3) . . ?
C16 C24 C23 119.8(3) . . ?
N5 C25 H25 118.7 . . ?
N5 C25 C26 122.6(4) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 123.0(4) . . ?
C36 C28 C27 117.5(3) . . ?
C36 C28 C29 119.5(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 122.1(4) . . ?
C32 C31 C35 117.9(4) . . ?
C35 C31 C30 119.9(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.9(4) . . ?
C34 C33 H33 120.6 . . ?
N6 C34 C33 122.8(4) . . ?
N6 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
N6 C35 C31 122.7(4) . . ?
N6 C35 C36 118.4(3) . . ?
C31 C35 C36 118.9(3) . . ?
N5 C36 C28 122.3(4) . . ?
N5 C36 C35 117.9(3) . . ?
C28 C36 C35 119.8(3) . . ?
N7 C37 H37 118.0 . . ?
N7 C37 C38 124.0(4) . . ?
C38 C37 H37 118.0 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 118.9(5) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 124.3(4) . . ?
C48 C40 C39 116.7(4) . . ?
C48 C40 C41 119.0(4) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.3(4) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 120.9(4) . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 124.1(4) . . ?
C44 C43 C47 117.2(4) . . ?
C47 C43 C42 118.7(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.8(5) . . ?
C46 C45 H45 121.1 . . ?
N8 C46 C45 124.6(4) . . ?
N8 C46 H46 117.7 . . ?
C45 C46 H46 117.7 . . ?
N8 C47 C43 122.5(4) . . ?
N8 C47 C48 116.9(3) . . ?
C43 C47 C48 120.6(4) . . ?
N7 C48 C40 123.2(4) . . ?
N7 C48 C47 118.5(3) . . ?
C40 C48 C47 118.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N5 C25 C26 174.1(3) . . . . ?
Mn1 N5 C36 C28 -176.8(3) . . . . ?
Mn1 N5 C36 C35 1.3(4) . . . . ?
Mn1 N6 C34 C33 -179.6(3) . . . . ?
Mn1 N6 C35 C31 179.1(3) . . . . ?
Mn1 N6 C35 C36 -0.5(4) . . . . ?
Mn1 N7 C37 C38 170.8(3) . . . . ?
Mn1 N7 C48 C40 -170.2(3) . . . . ?
Mn1 N7 C48 C47 9.2(4) . . . . ?
Mn1 N8 C46 C45 -175.8(3) . . . . ?
Mn1 N8 C47 C43 174.1(2) . . . . ?
Mn1 N8 C47 C48 -8.4(4) . . . . ?
Mn2 N1 C1 C2 168.1(3) . . . . ?
Mn2 N1 C12 C4 -168.5(3) . . . . ?
Mn2 N1 C12 C11 11.4(4) . . . . ?
Mn2 N2 C10 C9 -174.3(3) . . . . ?
Mn2 N2 C11 C7 173.2(3) . . . . ?
Mn2 N2 C11 C12 -7.8(4) . . . . ?
Mn2 N3 C13 C14 -177.5(3) . . . . ?
Mn2 N3 C24 C16 177.3(3) . . . . ?
Mn2 N3 C24 C23 -2.5(4) . . . . ?
Mn2 N4 C22 C21 171.1(3) . . . . ?
Mn2 N4 C23 C19 -173.2(3) . . . . ?
Mn2 N4 C23 C24 6.2(4) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
N2 C11 C12 N1 -2.7(5) . . . . ?
N2 C11 C12 C4 177.3(3) . . . . ?
N3 C13 C14 C15 0.0(6) . . . . ?
N4 C23 C24 N3 -2.4(5) . . . . ?
N4 C23 C24 C16 177.7(3) . . . . ?
N5 C25 C26 C27 4.0(7) . . . . ?
N6 C35 C36 N5 -0.5(5) . . . . ?
N6 C35 C36 C28 177.6(3) . . . . ?
N7 C37 C38 C39 -0.8(6) . . . . ?
N8 C47 C48 N7 -0.7(4) . . . . ?
N8 C47 C48 C40 178.6(3) . . . . ?
C1 N1 C12 C4 2.8(5) . . . . ?
C1 N1 C12 C11 -177.3(3) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C2 C3 C4 C5 178.2(4) . . . . ?
C2 C3 C4 C12 -1.1(6) . . . . ?
C3 C4 C5 C6 -175.9(4) . . . . ?
C3 C4 C12 N1 -1.3(5) . . . . ?
C3 C4 C12 C11 178.7(3) . . . . ?
C4 C5 C6 C7 -1.7(7) . . . . ?
C5 C4 C12 N1 179.3(3) . . . . ?
C5 C4 C12 C11 -0.6(5) . . . . ?
C5 C6 C7 C8 178.9(4) . . . . ?
C5 C6 C7 C11 -2.7(6) . . . . ?
C6 C7 C8 C9 177.7(4) . . . . ?
C6 C7 C11 N2 -175.7(4) . . . . ?
C6 C7 C11 C12 5.3(5) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C7 C11 C12 N1 176.4(3) . . . . ?
C7 C11 C12 C4 -3.7(5) . . . . ?
C8 C7 C11 N2 2.9(5) . . . . ?
C8 C7 C11 C12 -176.1(3) . . . . ?
C8 C9 C10 N2 0.3(7) . . . . ?
C10 N2 C11 C7 -3.3(5) . . . . ?
C10 N2 C11 C12 175.7(3) . . . . ?
C11 N2 C10 C9 1.7(6) . . . . ?
C11 C7 C8 C9 -0.8(6) . . . . ?
C12 N1 C1 C2 -1.9(6) . . . . ?
C12 C4 C5 C6 3.4(6) . . . . ?
C13 N3 C24 C16 -0.4(5) . . . . ?
C13 N3 C24 C23 179.7(3) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 C17 178.4(4) . . . . ?
C14 C15 C16 C24 -0.8(6) . . . . ?
C15 C16 C17 C18 -177.2(4) . . . . ?
C15 C16 C24 N3 0.8(5) . . . . ?
C15 C16 C24 C23 -179.3(3) . . . . ?
C16 C17 C18 C19 -3.9(7) . . . . ?
C17 C16 C24 N3 -178.4(4) . . . . ?
C17 C16 C24 C23 1.4(5) . . . . ?
C17 C18 C19 C20 -179.0(4) . . . . ?
C17 C18 C19 C23 2.4(7) . . . . ?
C18 C19 C20 C21 178.2(4) . . . . ?
C18 C19 C23 N4 -179.6(4) . . . . ?
C18 C19 C23 C24 1.1(6) . . . . ?
C19 C20 C21 C22 2.0(7) . . . . ?
C19 C23 C24 N3 177.0(3) . . . . ?
C19 C23 C24 C16 -2.9(5) . . . . ?
C20 C19 C23 N4 1.7(6) . . . . ?
C20 C19 C23 C24 -177.7(3) . . . . ?
C20 C21 C22 N4 0.7(7) . . . . ?
C22 N4 C23 C19 0.8(5) . . . . ?
C22 N4 C23 C24 -179.8(3) . . . . ?
C23 N4 C22 C21 -2.1(6) . . . . ?
C23 C19 C20 C21 -3.1(6) . . . . ?
C24 N3 C13 C14 0.0(6) . . . . ?
C24 C16 C17 C18 2.0(6) . . . . ?
C25 N5 C36 C28 1.3(5) . . . . ?
C25 N5 C36 C35 179.5(3) . . . . ?
C25 C26 C27 C28 -1.5(6) . . . . ?
C26 C27 C28 C29 178.5(4) . . . . ?
C26 C27 C28 C36 -0.9(6) . . . . ?
C27 C28 C29 C30 178.8(4) . . . . ?
C27 C28 C36 N5 1.0(5) . . . . ?
C27 C28 C36 C35 -177.1(3) . . . . ?
C28 C29 C30 C31 -1.4(7) . . . . ?
C29 C28 C36 N5 -178.5(3) . . . . ?
C29 C28 C36 C35 3.5(5) . . . . ?
C29 C30 C31 C32 -178.4(4) . . . . ?
C29 C30 C31 C35 2.8(6) . . . . ?
C30 C31 C32 C33 -178.9(4) . . . . ?
C30 C31 C35 N6 179.2(3) . . . . ?
C30 C31 C35 C36 -1.1(5) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C31 C35 C36 N5 179.9(3) . . . . ?
C31 C35 C36 C28 -2.0(5) . . . . ?
C32 C31 C35 N6 0.4(5) . . . . ?
C32 C31 C35 C36 -180.0(3) . . . . ?
C32 C33 C34 N6 0.6(6) . . . . ?
C34 N6 C35 C31 -0.2(5) . . . . ?
C34 N6 C35 C36 -179.8(3) . . . . ?
C35 N6 C34 C33 -0.3(5) . . . . ?
C35 C31 C32 C33 -0.1(6) . . . . ?
C36 N5 C25 C26 -3.9(6) . . . . ?
C36 C28 C29 C30 -1.8(6) . . . . ?
C37 N7 C48 C40 3.0(5) . . . . ?
C37 N7 C48 C47 -177.7(3) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C38 C39 C40 C41 178.7(4) . . . . ?
C38 C39 C40 C48 0.8(5) . . . . ?
C39 C40 C41 C42 -174.3(4) . . . . ?
C39 C40 C48 N7 -2.8(5) . . . . ?
C39 C40 C48 C47 177.9(3) . . . . ?
C40 C41 C42 C43 -2.9(6) . . . . ?
C41 C40 C48 N7 179.1(3) . . . . ?
C41 C40 C48 C47 -0.2(5) . . . . ?
C41 C42 C43 C44 178.6(4) . . . . ?
C41 C42 C43 C47 -1.2(6) . . . . ?
C42 C43 C44 C45 179.8(4) . . . . ?
C42 C43 C47 N8 -178.0(3) . . . . ?
C42 C43 C47 C48 4.6(5) . . . . ?
C43 C44 C45 C46 -1.7(6) . . . . ?
C43 C47 C48 N7 176.8(3) . . . . ?
C43 C47 C48 C40 -3.9(5) . . . . ?
C44 C43 C47 N8 2.1(5) . . . . ?
C44 C43 C47 C48 -175.3(3) . . . . ?
C44 C45 C46 N8 2.3(6) . . . . ?
C46 N8 C47 C43 -1.6(5) . . . . ?
C46 N8 C47 C48 175.9(3) . . . . ?
C47 N8 C46 C45 -0.7(6) . . . . ?
C47 C43 C44 C45 -0.4(5) . . . . ?
C48 N7 C37 C38 -1.2(5) . . . . ?
C48 C40 C41 C42 3.6(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'photoconductive property'
