# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1953393'
loop_
_audit_author_name
_audit_author_address
'Bo Zhang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 I10 K2 N4 O8 Pb4'
_chemical_formula_weight         2724.50

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'
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'
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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.2128(7)
_cell_length_b                   29.4172(11)
_cell_length_c                   9.7806(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5527.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9679
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.36

_exptl_crystal_description       Columnar
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.274
_exptl_crystal_F_000             4736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    17.922
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59832
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.120
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5647
_reflns_number_gt                5316
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+3.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00053(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5647
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_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
Pb1 Pb 0.64444(2) 0.59459(2) 0.46746(2) 0.03228(10) Uani 1 1 d . . . . .
Pb2 Pb 0.500000 0.500000 0.500000 0.03512(11) Uani 1 2 d S . P . .
I1 I 0.62533(4) 0.69637(2) 0.47250(5) 0.06878(18) Uani 1 1 d . . . . .
I2 I 0.73302(2) 0.59339(2) 0.18720(5) 0.04634(13) Uani 1 1 d . . . . .
I3 I 0.51714(2) 0.57097(2) 0.25299(4) 0.04801(14) Uani 1 1 d . . . . .
I4 I 0.52013(2) 0.58889(2) 0.69037(5) 0.04298(13) Uani 1 1 d . . . . .
I5 I 0.66229(2) 0.47903(2) 0.50813(4) 0.03865(12) Uani 1 1 d . . . . .
Pb3 Pb 0.250000 0.750000 0.72960(5) 0.06080(15) Uani 1 2 d S T P . .
O1 O 0.3757(3) 0.79531(19) 0.7322(5) 0.0578(12) Uani 1 1 d . . . . .
O2 O 0.3563(3) 0.7507(2) 0.5557(7) 0.0742(18) Uani 1 1 d . . . . .
O3 O 0.2528(3) 0.68292(18) 0.9229(6) 0.0673(14) Uani 1 1 d . . . . .
O4 O 0.3178(3) 0.66944(17) 0.7409(5) 0.0616(14) Uani 1 1 d . . . . .
N1 N 0.5876(3) 0.81461(17) 0.4467(5) 0.0396(11) Uani 1 1 d . . . . .
N2 N 0.3545(3) 0.53220(19) 1.0248(5) 0.0354(11) Uani 1 1 d . . . . .
C1 C 0.3924(3) 0.7785(2) 0.6209(7) 0.0430(13) Uani 1 1 d . . . . .
C2 C 0.4607(3) 0.79233(19) 0.5597(6) 0.0375(12) Uani 1 1 d . . . . .
C3 C 0.4705(3) 0.7894(2) 0.4183(7) 0.0442(14) Uani 1 1 d . . . . .
H3 H 0.434259 0.780458 0.361375 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5354(4) 0.8003(2) 0.3644(7) 0.0466(14) Uani 1 1 d . . . . .
H4 H 0.543050 0.797629 0.270837 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6547(4) 0.8245(3) 0.3855(9) 0.0577(18) Uani 1 1 d . . . . .
H5A H 0.666189 0.855851 0.400495 0.087 Uiso 1 1 calc R U . . .
H5B H 0.652658 0.818601 0.288995 0.087 Uiso 1 1 calc R U . . .
H5C H 0.689673 0.805543 0.426331 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5778(4) 0.8184(2) 0.5819(7) 0.0511(16) Uani 1 1 d . . . . .
H6 H 0.614240 0.828222 0.637208 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5154(3) 0.8082(2) 0.6388(7) 0.0458(15) Uani 1 1 d . . . . .
H7 H 0.509273 0.811824 0.732518 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2944(3) 0.6595(2) 0.8544(7) 0.0425(13) Uani 1 1 d . . . . .
C9 C 0.3173(3) 0.6147(2) 0.9168(6) 0.0350(11) Uani 1 1 d . . . . .
C10 C 0.3393(3) 0.5795(2) 0.8336(6) 0.0425(13) Uani 1 1 d . . . . .
H10 H 0.342466 0.583710 0.739630 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3563(3) 0.5386(2) 0.8894(7) 0.0477(15) Uani 1 1 d . . . . .
H11 H 0.369252 0.514732 0.832525 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3726(4) 0.4882(2) 1.0850(8) 0.0545(17) Uani 1 1 d . . . . .
H12A H 0.347405 0.484145 1.168887 0.082 Uiso 1 1 calc R U . . .
H12B H 0.421682 0.487208 1.103184 0.082 Uiso 1 1 calc R U . . .
H12C H 0.360558 0.464303 1.022389 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3342(3) 0.5661(2) 1.1074(6) 0.0435(13) Uani 1 1 d . . . . .
H13 H 0.332261 0.561213 1.201209 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3161(4) 0.6080(2) 1.0559(6) 0.0438(14) Uani 1 1 d . . . . .
H14 H 0.303310 0.631477 1.114411 0.053 Uiso 1 1 calc R U . . .
K1 K 0.38297(11) 0.66132(7) 0.48750(18) 0.0625(5) 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 3.0169(6) . ?
Pb1 I2 3.1880(4) 7_756 ?
Pb1 I2 3.2266(5) . ?
Pb1 I4 3.2383(5) . ?
Pb1 I3 3.2962(5) . ?
Pb1 I5 3.4397(5) . ?
Pb2 I5 3.1794(4) 5_666 ?
Pb2 I5 3.1794(4) . ?
Pb2 I3 3.2100(4) . ?
Pb2 I3 3.2100(4) 5_666 ?
Pb2 I4 3.2333(4) 5_666 ?
Pb2 I4 3.2333(4) . ?
I4 K1 3.927(2) . ?
Pb3 O2 2.658(6) . ?
Pb3 O2 2.658(6) 2_565 ?
Pb3 O4 2.707(5) . ?
Pb3 O4 2.707(5) 2_565 ?
Pb3 O3 2.733(6) . ?
Pb3 O3 2.733(6) 2_565 ?
Pb3 O1 2.759(5) 2_565 ?
Pb3 O1 2.759(5) . ?
Pb3 K1 4.352(2) 2_565 ?
Pb3 K1 4.352(2) . ?
O1 C1 1.238(8) . ?
O1 K1 2.807(5) 8_576 ?
O2 C1 1.247(9) . ?
O2 K1 2.760(7) . ?
O3 C8 1.250(8) . ?
O3 K1 2.758(6) 7_656 ?
O4 C8 1.232(8) . ?
O4 K1 2.787(5) . ?
N1 C6 1.340(9) . ?
N1 C4 1.353(8) . ?
N1 C5 1.451(8) . ?
N2 C11 1.338(9) . ?
N2 C13 1.342(8) . ?
N2 C12 1.464(8) . ?
C1 C2 1.499(9) . ?
C2 C7 1.387(9) . ?
C2 C3 1.398(9) . ?
C3 C4 1.392(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.356(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.518(8) . ?
C9 C14 1.375(9) . ?
C9 C10 1.384(8) . ?
C10 C11 1.359(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.375(9) . ?
C13 H13 0.9300 . ?
C14 H14 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 I2 95.155(16) . 7_756 ?
I1 Pb1 I2 95.105(15) . . ?
I2 Pb1 I2 100.551(7) 7_756 . ?
I1 Pb1 I4 87.169(16) . . ?
I2 Pb1 I4 95.177(14) 7_756 . ?
I2 Pb1 I4 163.824(14) . . ?
I1 Pb1 I3 97.427(17) . . ?
I2 Pb1 I3 167.077(14) 7_756 . ?
I2 Pb1 I3 81.282(13) . . ?
I4 Pb1 I3 82.543(13) . . ?
I1 Pb1 I5 172.323(14) . . ?
I2 Pb1 I5 80.648(11) 7_756 . ?
I2 Pb1 I5 91.997(11) . . ?
I4 Pb1 I5 86.816(11) . . ?
I3 Pb1 I5 86.516(12) . . ?
I5 Pb2 I5 180.0 5_666 . ?
I5 Pb2 I3 87.455(11) 5_666 . ?
I5 Pb2 I3 92.545(11) . . ?
I5 Pb2 I3 92.546(11) 5_666 5_666 ?
I5 Pb2 I3 87.454(11) . 5_666 ?
I3 Pb2 I3 180.0 . 5_666 ?
I5 Pb2 I4 91.444(11) 5_666 5_666 ?
I5 Pb2 I4 88.556(11) . 5_666 ?
I3 Pb2 I4 96.021(12) . 5_666 ?
I3 Pb2 I4 83.978(12) 5_666 5_666 ?
I5 Pb2 I4 88.556(11) 5_666 . ?
I5 Pb2 I4 91.444(11) . . ?
I3 Pb2 I4 83.979(12) . . ?
I3 Pb2 I4 96.021(12) 5_666 . ?
I4 Pb2 I4 180.0 5_666 . ?
Pb1 I2 Pb1 164.175(17) 7_755 . ?
Pb2 I3 Pb1 74.590(9) . . ?
Pb2 I4 Pb1 75.072(10) . . ?
Pb2 I4 K1 93.87(3) . . ?
Pb1 I4 K1 97.28(3) . . ?
Pb2 I5 Pb1 73.001(9) . . ?
O2 Pb3 O2 100.4(3) . 2_565 ?
O2 Pb3 O4 70.31(19) . . ?
O2 Pb3 O4 112.9(2) 2_565 . ?
O2 Pb3 O4 112.9(2) . 2_565 ?
O2 Pb3 O4 70.31(19) 2_565 2_565 ?
O4 Pb3 O4 175.3(2) . 2_565 ?
O2 Pb3 O3 115.7(2) . . ?
O2 Pb3 O3 116.88(18) 2_565 . ?
O4 Pb3 O3 47.95(15) . . ?
O4 Pb3 O3 127.82(16) 2_565 . ?
O2 Pb3 O3 116.88(18) . 2_565 ?
O2 Pb3 O3 115.7(2) 2_565 2_565 ?
O4 Pb3 O3 127.83(16) . 2_565 ?
O4 Pb3 O3 47.95(15) 2_565 2_565 ?
O3 Pb3 O3 92.5(2) . 2_565 ?
O2 Pb3 O1 133.02(17) . 2_565 ?
O2 Pb3 O1 47.89(17) 2_565 2_565 ?
O4 Pb3 O1 89.89(18) . 2_565 ?
O4 Pb3 O1 90.07(18) 2_565 2_565 ?
O3 Pb3 O1 70.24(17) . 2_565 ?
O3 Pb3 O1 108.99(17) 2_565 2_565 ?
O2 Pb3 O1 47.89(17) . . ?
O2 Pb3 O1 133.02(17) 2_565 . ?
O4 Pb3 O1 90.07(18) . . ?
O4 Pb3 O1 89.89(18) 2_565 . ?
O3 Pb3 O1 108.99(17) . . ?
O3 Pb3 O1 70.24(17) 2_565 . ?
O1 Pb3 O1 178.9(2) 2_565 . ?
O2 Pb3 K1 95.64(17) . 2_565 ?
O2 Pb3 K1 37.37(14) 2_565 2_565 ?
O4 Pb3 K1 146.07(12) . 2_565 ?
O4 Pb3 K1 38.26(11) 2_565 2_565 ?
O3 Pb3 K1 145.14(12) . 2_565 ?
O3 Pb3 K1 86.11(11) 2_565 2_565 ?
O1 Pb3 K1 77.33(12) 2_565 2_565 ?
O1 Pb3 K1 103.26(12) . 2_565 ?
O2 Pb3 K1 37.37(14) . . ?
O2 Pb3 K1 95.64(17) 2_565 . ?
O4 Pb3 K1 38.26(11) . . ?
O4 Pb3 K1 146.07(12) 2_565 . ?
O3 Pb3 K1 86.11(11) . . ?
O3 Pb3 K1 145.14(12) 2_565 . ?
O1 Pb3 K1 103.26(12) 2_565 . ?
O1 Pb3 K1 77.33(12) . . ?
K1 Pb3 K1 114.07(5) 2_565 . ?
C1 O1 Pb3 91.4(4) . . ?
C1 O1 K1 162.0(5) . 8_576 ?
Pb3 O1 K1 105.73(17) . 8_576 ?
C1 O2 Pb3 96.0(4) . . ?
C1 O2 K1 130.1(5) . . ?
Pb3 O2 K1 106.9(2) . . ?
C8 O3 Pb3 92.2(4) . . ?
C8 O3 K1 127.0(5) . 7_656 ?
Pb3 O3 K1 107.85(19) . 7_656 ?
C8 O4 Pb3 93.9(4) . . ?
C8 O4 K1 160.8(4) . . ?
Pb3 O4 K1 104.77(16) . . ?
C6 N1 C4 120.6(5) . . ?
C6 N1 C5 121.0(6) . . ?
C4 N1 C5 118.4(6) . . ?
C11 N2 C13 119.9(5) . . ?
C11 N2 C12 121.1(6) . . ?
C13 N2 C12 119.0(6) . . ?
O1 C1 O2 124.7(6) . . ?
O1 C1 C2 117.9(6) . . ?
O2 C1 C2 117.4(6) . . ?
C7 C2 C3 118.0(6) . . ?
C7 C2 C1 122.2(6) . . ?
C3 C2 C1 119.8(5) . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
N1 C4 C3 120.7(6) . . ?
N1 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 120.7(6) . . ?
N1 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 121.1(6) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O4 C8 O3 125.9(6) . . ?
O4 C8 C9 117.5(6) . . ?
O3 C8 C9 116.6(6) . . ?
C14 C9 C10 118.6(5) . . ?
C14 C9 C8 121.2(5) . . ?
C10 C9 C8 120.2(5) . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C11 C10 121.0(6) . . ?
N2 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 121.3(6) . . ?
N2 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 119.1(6) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O3 K1 O2 70.15(17) 7_655 . ?
O3 K1 O4 76.07(19) 7_655 . ?
O2 K1 O4 67.67(18) . . ?
O3 K1 O1 69.18(17) 7_655 8_575 ?
O2 K1 O1 76.9(2) . 8_575 ?
O4 K1 O1 136.86(17) . 8_575 ?
O3 K1 I4 151.10(13) 7_655 . ?
O2 K1 I4 121.28(16) . . ?
O4 K1 I4 84.18(12) . . ?
O1 K1 I4 136.82(12) 8_575 . ?
O3 K1 Pb3 55.35(13) 7_655 . ?
O2 K1 Pb3 35.77(12) . . ?
O4 K1 Pb3 36.97(10) . . ?
O1 K1 Pb3 100.51(12) 8_575 . ?
I4 K1 Pb3 116.37(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 I1 0.93 3.32 4.205(7) 159.1 8_575
C5 H5A I2 0.96 3.21 3.775(7) 119.0 2_665
C5 H5B I1 0.96 3.17 4.124(9) 172.5 8_575
C6 H6 I2 0.93 3.28 4.084(6) 145.8 8_576
C7 H7 I1 0.93 3.25 3.889(7) 128.0 8_576
C10 H10 I5 0.93 3.05 3.760(6) 134.6 5_666
C12 H12B I4 0.96 3.22 3.770(7) 118.6 5_667
C12 H12C I2 0.96 3.21 4.119(7) 158.2 5_666
C13 H13 I5 0.93 3.08 3.989(6) 165.7 5_667

_refine_diff_density_max         1.560
_refine_diff_density_min         -2.563
_refine_diff_density_rms         0.242

####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1953395'
loop_
_audit_author_name
_audit_author_address
'Bo Zhang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H27 Fe I6 N7 Pb2'
_chemical_formula_weight         1813.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.0019(15)
_cell_length_b                   17.1755(12)
_cell_length_c                   24.1054(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9109.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.06

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_F_000             6496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    48.868
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99948
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.913
_diffrn_reflns_theta_max         74.620
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9215
_reflns_number_gt                5964
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9215
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.73986(2) 0.55836(2) 0.50840(2) 0.04991(13) Uani 1 1 d . . . . .
Pb2 Pb 0.74363(2) 0.80948(3) 0.50100(2) 0.05205(13) Uani 1 1 d . . . . .
I1 I 0.65419(4) 0.41908(5) 0.45299(4) 0.0861(3) Uani 1 1 d . . . . .
I2 I 0.85560(4) 0.44240(5) 0.48120(4) 0.0761(3) Uani 1 1 d . . . . .
I3 I 0.72390(3) 0.46564(5) 0.61312(3) 0.0651(2) Uani 1 1 d . . . . .
I4 I 0.63098(3) 0.67700(4) 0.52938(3) 0.0563(2) Uani 1 1 d . . . . .
I5 I 0.83147(4) 0.67981(5) 0.55995(4) 0.0757(3) Uani 1 1 d . . . . .
I6 I 0.73668(4) 0.72021(6) 0.39431(4) 0.0851(3) Uani 1 1 d . . . . .
Fe1 Fe 0.45957(6) 0.38590(7) 0.25251(5) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.3931(3) 0.3249(5) 0.2859(3) 0.0420(19) Uani 1 1 d . . . . .
N2 N 0.3923(4) 0.4456(5) 0.2210(3) 0.046(2) Uani 1 1 d . . . . .
N3 N 0.4648(3) 0.3171(4) 0.1871(3) 0.0388(18) Uani 1 1 d . . . . .
N4 N 0.5249(3) 0.3167(4) 0.2806(3) 0.0358(17) Uani 1 1 d . . . . .
N5 N 0.5261(3) 0.4534(4) 0.2222(3) 0.0377(18) Uani 1 1 d . . . . .
N6 N 0.4692(3) 0.4546(4) 0.3174(3) 0.0365(17) Uani 1 1 d . . . . .
C1 C 0.3945(5) 0.2623(6) 0.3191(4) 0.050(3) Uani 1 1 d . . . . .
H1 H 0.432045 0.242108 0.329476 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3429(6) 0.2267(7) 0.3385(5) 0.068(3) Uani 1 1 d . . . . .
H2 H 0.346078 0.184199 0.362226 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2867(6) 0.2533(8) 0.3230(6) 0.073(4) Uani 1 1 d . . . . .
H3 H 0.251770 0.229316 0.336365 0.087 Uiso 1 1 calc R U . . .
C4 C 0.2824(5) 0.3156(8) 0.2875(6) 0.066(4) Uani 1 1 d . . . . .
C5 C 0.3373(4) 0.3497(6) 0.2698(4) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.2265(5) 0.3482(10) 0.2661(7) 0.091(5) Uani 1 1 d . . . . .
H6 H 0.189567 0.328052 0.278270 0.109 Uiso 1 1 calc R U . . .
C7 C 0.2265(6) 0.4061(9) 0.2297(7) 0.088(5) Uani 1 1 d . . . . .
H7 H 0.189498 0.422882 0.215346 0.106 Uiso 1 1 calc R U . . .
C8 C 0.2818(5) 0.4443(8) 0.2113(6) 0.070(4) Uani 1 1 d . . . . .
C9 C 0.3364(4) 0.4146(6) 0.2344(4) 0.046(3) Uani 1 1 d . . . . .
C10 C 0.2853(6) 0.5055(8) 0.1754(6) 0.075(4) Uani 1 1 d . . . . .
H10 H 0.250015 0.526025 0.159987 0.091 Uiso 1 1 calc R U . . .
C11 C 0.3410(6) 0.5370(7) 0.1621(5) 0.071(4) Uani 1 1 d . . . . .
H11 H 0.343320 0.578681 0.137575 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3939(5) 0.5062(6) 0.1855(4) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.431240 0.528052 0.176218 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4336(4) 0.3190(6) 0.1396(4) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.398876 0.349728 0.137486 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4513(5) 0.2763(7) 0.0927(4) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.428649 0.279463 0.060215 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5019(5) 0.2300(6) 0.0945(4) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.514894 0.203061 0.063230 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5333(4) 0.2241(5) 0.1442(4) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.5134(4) 0.2691(5) 0.1891(4) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.5455(4) 0.2680(5) 0.2400(4) 0.035(2) Uani 1 1 d . . . . .
C19 C 0.5963(4) 0.2182(5) 0.2468(4) 0.038(2) Uani 1 1 d . . . . .
C20 C 0.6146(4) 0.1718(6) 0.2013(4) 0.046(2) Uani 1 1 d . . . . .
H20 H 0.647769 0.138648 0.205389 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5854(5) 0.1744(6) 0.1523(4) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.599003 0.143652 0.123055 0.057 Uiso 1 1 calc R U . . .
C22 C 0.6275(5) 0.2232(6) 0.2973(4) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.662778 0.194466 0.302972 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6057(5) 0.2706(6) 0.3382(5) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.624946 0.272017 0.372579 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5538(4) 0.3177(5) 0.3284(4) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.539845 0.350150 0.356536 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5540(5) 0.4516(6) 0.1732(4) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.537978 0.420595 0.145120 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6061(5) 0.4944(6) 0.1628(5) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.624080 0.492237 0.127912 0.063 Uiso 1 1 calc R U . . .
C27 C 0.6309(5) 0.5388(6) 0.2024(5) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.667059 0.565348 0.195739 0.067 Uiso 1 1 calc R U . . .
C28 C 0.6017(4) 0.5451(6) 0.2545(4) 0.045(2) Uani 1 1 d . . . . .
C29 C 0.5498(4) 0.5003(5) 0.2618(4) 0.034(2) Uani 1 1 d . . . . .
C30 C 0.5198(4) 0.4998(5) 0.3145(4) 0.037(2) Uani 1 1 d . . . . .
C31 C 0.5425(4) 0.5433(6) 0.3589(4) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.5954(5) 0.5894(6) 0.3499(5) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.611088 0.618962 0.378856 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6236(4) 0.5910(6) 0.2992(5) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.657462 0.622538 0.294021 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5130(5) 0.5391(6) 0.4085(4) 0.050(3) Uani 1 1 d . . . . .
H34 H 0.527839 0.565445 0.439369 0.060 Uiso 1 1 calc R U . . .
C35 C 0.4602(5) 0.4948(6) 0.4120(4) 0.049(3) Uani 1 1 d . . . . .
H35 H 0.438428 0.492578 0.445042 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4406(4) 0.4540(5) 0.3660(4) 0.042(2) Uani 1 1 d . . . . .
H36 H 0.405392 0.424482 0.369182 0.051 Uiso 1 1 calc R U . . .
N7 N 0.5007(7) 0.6285(8) 0.1355(7) 0.109(5) Uani 1 1 d . . . A 1
C37 C 0.4919(8) 0.6350(11) 0.0920(9) 0.099(6) Uani 1 1 d . . . A 1
C38 C 0.4747(11) 0.6449(18) 0.0342(9) 0.231(15) Uani 1 1 d . . . A 1
H38A H 0.488194 0.693184 0.018488 0.346 Uiso 1 1 d R U . A 1
H38B H 0.493694 0.602334 0.015158 0.346 Uiso 1 1 d R U . A 1
H38C H 0.431394 0.640834 0.030578 0.346 Uiso 1 1 d R U . 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
Pb1 I3 3.0051(9) . ?
Pb1 I5 3.1558(9) . ?
Pb1 I4 3.1854(9) . ?
Pb1 I2 3.2986(9) . ?
Pb1 I1 3.3255(10) . ?
Pb2 I6 2.9981(9) . ?
Pb2 I1 3.1523(9) 7_765 ?
Pb2 I2 3.1949(10) 7_765 ?
Pb2 I5 3.2733(10) . ?
Fe1 N2 1.954(8) . ?
Fe1 N1 1.971(8) . ?
Fe1 N6 1.971(8) . ?
Fe1 N3 1.973(8) . ?
Fe1 N4 1.985(7) . ?
Fe1 N5 2.005(8) . ?
N1 C1 1.341(12) . ?
N1 C5 1.357(12) . ?
N2 C12 1.348(13) . ?
N2 C9 1.380(13) . ?
N3 C13 1.336(12) . ?
N3 C17 1.352(11) . ?
N4 C24 1.317(11) . ?
N4 C18 1.364(11) . ?
N5 C25 1.331(12) . ?
N5 C29 1.354(11) . ?
N6 C36 1.329(11) . ?
N6 C30 1.359(11) . ?
C1 C2 1.371(15) . ?
C2 C3 1.370(18) . ?
C3 C4 1.374(19) . ?
C4 C5 1.408(15) . ?
C4 C6 1.447(19) . ?
C5 C9 1.403(15) . ?
C6 C7 1.33(2) . ?
C7 C8 1.45(2) . ?
C8 C10 1.363(19) . ?
C8 C9 1.419(14) . ?
C10 C11 1.377(18) . ?
C11 C12 1.398(15) . ?
C13 C14 1.403(14) . ?
C14 C15 1.369(15) . ?
C15 C16 1.386(13) . ?
C16 C17 1.400(12) . ?
C16 C21 1.442(13) . ?
C17 C18 1.416(12) . ?
C18 C19 1.416(12) . ?
C19 C22 1.401(13) . ?
C19 C20 1.413(13) . ?
C20 C21 1.348(14) . ?
C22 C23 1.365(14) . ?
C23 C24 1.419(13) . ?
C25 C26 1.386(14) . ?
C26 C27 1.338(15) . ?
C27 C28 1.415(14) . ?
C28 C29 1.387(13) . ?
C28 C33 1.420(14) . ?
C29 C30 1.433(12) . ?
C30 C31 1.396(13) . ?
C31 C34 1.363(14) . ?
C31 C32 1.425(14) . ?
C32 C33 1.369(15) . ?
C34 C35 1.391(14) . ?
C35 C36 1.381(13) . ?
N7 C37 1.07(2) . ?
C37 C38 1.45(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
I3 Pb1 I5 95.40(3) . . ?
I3 Pb1 I4 96.77(2) . . ?
I5 Pb1 I4 89.71(2) . . ?
I3 Pb1 I2 86.40(3) . . ?
I5 Pb1 I2 89.10(2) . . ?
I4 Pb1 I2 176.71(3) . . ?
I3 Pb1 I1 83.69(3) . . ?
I5 Pb1 I1 174.67(3) . . ?
I4 Pb1 I1 95.61(2) . . ?
I2 Pb1 I1 85.61(2) . . ?
I6 Pb2 I1 91.54(3) . 7_765 ?
I6 Pb2 I2 101.68(3) . 7_765 ?
I1 Pb2 I2 90.33(3) 7_765 7_765 ?
I6 Pb2 I5 93.13(3) . . ?
I1 Pb2 I5 98.32(3) 7_765 . ?
I2 Pb2 I5 162.66(3) 7_765 . ?
Pb2 I1 Pb1 82.99(2) 7_755 . ?
Pb2 I2 Pb1 82.77(2) 7_755 . ?
Pb1 I5 Pb2 84.36(2) . . ?
N2 Fe1 N1 82.9(4) . . ?
N2 Fe1 N6 94.4(3) . . ?
N1 Fe1 N6 94.2(3) . . ?
N2 Fe1 N3 92.7(3) . . ?
N1 Fe1 N3 92.9(3) . . ?
N6 Fe1 N3 170.5(3) . . ?
N2 Fe1 N4 174.6(3) . . ?
N1 Fe1 N4 94.5(3) . . ?
N6 Fe1 N4 90.6(3) . . ?
N3 Fe1 N4 82.6(3) . . ?
N2 Fe1 N5 96.2(3) . . ?
N1 Fe1 N5 176.3(3) . . ?
N6 Fe1 N5 82.2(3) . . ?
N3 Fe1 N5 90.7(3) . . ?
N4 Fe1 N5 86.7(3) . . ?
C1 N1 C5 116.3(9) . . ?
C1 N1 Fe1 130.8(7) . . ?
C5 N1 Fe1 112.8(7) . . ?
C12 N2 C9 118.1(9) . . ?
C12 N2 Fe1 129.3(7) . . ?
C9 N2 Fe1 112.4(7) . . ?
C13 N3 C17 116.9(8) . . ?
C13 N3 Fe1 129.8(7) . . ?
C17 N3 Fe1 112.5(6) . . ?
C24 N4 C18 118.3(8) . . ?
C24 N4 Fe1 129.9(7) . . ?
C18 N4 Fe1 111.3(6) . . ?
C25 N5 C29 117.6(8) . . ?
C25 N5 Fe1 130.2(7) . . ?
C29 N5 Fe1 111.6(6) . . ?
C36 N6 C30 115.9(8) . . ?
C36 N6 Fe1 130.1(7) . . ?
C30 N6 Fe1 112.9(6) . . ?
N1 C1 C2 122.8(11) . . ?
C3 C2 C1 120.4(12) . . ?
C2 C3 C4 119.5(11) . . ?
C3 C4 C5 117.0(12) . . ?
C3 C4 C6 125.6(13) . . ?
C5 C4 C6 117.5(14) . . ?
N1 C5 C9 115.9(9) . . ?
N1 C5 C4 124.0(11) . . ?
C9 C5 C4 120.1(10) . . ?
C7 C6 C4 121.7(13) . . ?
C6 C7 C8 122.7(13) . . ?
C10 C8 C9 118.7(13) . . ?
C10 C8 C7 126.1(12) . . ?
C9 C8 C7 115.2(13) . . ?
N2 C9 C5 115.9(8) . . ?
N2 C9 C8 121.5(11) . . ?
C5 C9 C8 122.5(11) . . ?
C8 C10 C11 120.0(12) . . ?
C10 C11 C12 119.9(13) . . ?
N2 C12 C11 121.8(11) . . ?
N3 C13 C14 122.4(9) . . ?
C15 C14 C13 120.3(10) . . ?
C14 C15 C16 118.4(10) . . ?
C15 C16 C17 118.2(9) . . ?
C15 C16 C21 123.7(9) . . ?
C17 C16 C21 118.1(8) . . ?
N3 C17 C16 123.8(8) . . ?
N3 C17 C18 115.7(8) . . ?
C16 C17 C18 120.5(8) . . ?
N4 C18 C17 116.5(8) . . ?
N4 C18 C19 123.4(8) . . ?
C17 C18 C19 120.1(8) . . ?
C22 C19 C20 124.7(9) . . ?
C22 C19 C18 116.7(9) . . ?
C20 C19 C18 118.5(8) . . ?
C21 C20 C19 121.7(9) . . ?
C20 C21 C16 121.2(9) . . ?
C23 C22 C19 119.5(9) . . ?
C22 C23 C24 120.1(10) . . ?
N4 C24 C23 121.8(10) . . ?
N5 C25 C26 122.0(10) . . ?
C27 C26 C25 120.8(10) . . ?
C26 C27 C28 119.4(10) . . ?
C29 C28 C27 116.4(10) . . ?
C29 C28 C33 119.4(9) . . ?
C27 C28 C33 124.1(10) . . ?
N5 C29 C28 123.9(9) . . ?
N5 C29 C30 116.4(8) . . ?
C28 C29 C30 119.7(9) . . ?
N6 C30 C31 124.0(9) . . ?
N6 C30 C29 115.2(8) . . ?
C31 C30 C29 120.7(8) . . ?
C34 C31 C30 118.3(9) . . ?
C34 C31 C32 123.5(10) . . ?
C30 C31 C32 118.2(9) . . ?
C33 C32 C31 121.1(10) . . ?
C32 C33 C28 120.8(10) . . ?
C31 C34 C35 118.7(10) . . ?
C36 C35 C34 119.3(9) . . ?
N6 C36 C35 123.8(9) . . ?
N7 C37 C38 175(2) . . ?

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
C5 N1 C1 C2 -3.1(15) . . . . ?
Fe1 N1 C1 C2 -179.6(8) . . . . ?
N1 C1 C2 C3 1.8(17) . . . . ?
C1 C2 C3 C4 0.5(18) . . . . ?
C2 C3 C4 C5 -1.2(17) . . . . ?
C2 C3 C4 C6 177.8(12) . . . . ?
C1 N1 C5 C9 -179.1(9) . . . . ?
Fe1 N1 C5 C9 -1.9(11) . . . . ?
C1 N1 C5 C4 2.4(14) . . . . ?
Fe1 N1 C5 C4 179.5(8) . . . . ?
C3 C4 C5 N1 -0.3(16) . . . . ?
C6 C4 C5 N1 -179.3(10) . . . . ?
C3 C4 C5 C9 -178.7(10) . . . . ?
C6 C4 C5 C9 2.2(15) . . . . ?
C3 C4 C6 C7 -176.5(15) . . . . ?
C5 C4 C6 C7 3(2) . . . . ?
C4 C6 C7 C8 -4(2) . . . . ?
C6 C7 C8 C10 -177.8(15) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C12 N2 C9 C5 177.6(9) . . . . ?
Fe1 N2 C9 C5 3.2(11) . . . . ?
C12 N2 C9 C8 0.8(14) . . . . ?
Fe1 N2 C9 C8 -173.6(8) . . . . ?
N1 C5 C9 N2 -0.8(13) . . . . ?
C4 C5 C9 N2 177.8(9) . . . . ?
N1 C5 C9 C8 175.9(9) . . . . ?
C4 C5 C9 C8 -5.5(16) . . . . ?
C10 C8 C9 N2 -0.7(17) . . . . ?
C7 C8 C9 N2 -179.5(10) . . . . ?
C10 C8 C9 C5 -177.3(11) . . . . ?
C7 C8 C9 C5 3.9(16) . . . . ?
C9 C8 C10 C11 0.4(19) . . . . ?
C7 C8 C10 C11 179.1(12) . . . . ?
C8 C10 C11 C12 -0.1(19) . . . . ?
C9 N2 C12 C11 -0.6(15) . . . . ?
Fe1 N2 C12 C11 172.8(8) . . . . ?
C10 C11 C12 N2 0.2(17) . . . . ?
C17 N3 C13 C14 -2.7(14) . . . . ?
Fe1 N3 C13 C14 166.2(8) . . . . ?
N3 C13 C14 C15 0.5(17) . . . . ?
C13 C14 C15 C16 2.5(16) . . . . ?
C14 C15 C16 C17 -3.3(15) . . . . ?
C14 C15 C16 C21 176.9(10) . . . . ?
C13 N3 C17 C16 1.8(14) . . . . ?
Fe1 N3 C17 C16 -168.9(7) . . . . ?
C13 N3 C17 C18 -179.8(8) . . . . ?
Fe1 N3 C17 C18 9.5(10) . . . . ?
C15 C16 C17 N3 1.2(14) . . . . ?
C21 C16 C17 N3 -179.0(9) . . . . ?
C15 C16 C17 C18 -177.2(9) . . . . ?
C21 C16 C17 C18 2.7(13) . . . . ?
C24 N4 C18 C17 -179.5(8) . . . . ?
Fe1 N4 C18 C17 -6.7(10) . . . . ?
C24 N4 C18 C19 0.3(13) . . . . ?
Fe1 N4 C18 C19 173.1(7) . . . . ?
N3 C17 C18 N4 -1.8(12) . . . . ?
C16 C17 C18 N4 176.6(8) . . . . ?
N3 C17 C18 C19 178.4(8) . . . . ?
C16 C17 C18 C19 -3.2(13) . . . . ?
N4 C18 C19 C22 -2.9(13) . . . . ?
C17 C18 C19 C22 176.9(9) . . . . ?
N4 C18 C19 C20 -178.2(8) . . . . ?
C17 C18 C19 C20 1.6(13) . . . . ?
C22 C19 C20 C21 -174.5(10) . . . . ?
C18 C19 C20 C21 0.4(14) . . . . ?
C19 C20 C21 C16 -0.9(15) . . . . ?
C15 C16 C21 C20 179.1(10) . . . . ?
C17 C16 C21 C20 -0.7(14) . . . . ?
C20 C19 C22 C23 179.4(9) . . . . ?
C18 C19 C22 C23 4.5(14) . . . . ?
C19 C22 C23 C24 -3.5(16) . . . . ?
C18 N4 C24 C23 0.9(14) . . . . ?
Fe1 N4 C24 C23 -170.4(7) . . . . ?
C22 C23 C24 N4 0.8(16) . . . . ?
C29 N5 C25 C26 1.3(14) . . . . ?
Fe1 N5 C25 C26 -168.8(8) . . . . ?
N5 C25 C26 C27 0.9(16) . . . . ?
C25 C26 C27 C28 -3.3(17) . . . . ?
C26 C27 C28 C29 3.4(15) . . . . ?
C26 C27 C28 C33 -179.4(10) . . . . ?
C25 N5 C29 C28 -1.1(13) . . . . ?
Fe1 N5 C29 C28 170.8(7) . . . . ?
C25 N5 C29 C30 -178.6(8) . . . . ?
Fe1 N5 C29 C30 -6.7(10) . . . . ?
C27 C28 C29 N5 -1.2(14) . . . . ?
C33 C28 C29 N5 -178.6(9) . . . . ?
C27 C28 C29 C30 176.2(9) . . . . ?
C33 C28 C29 C30 -1.2(14) . . . . ?
C36 N6 C30 C31 0.8(13) . . . . ?
Fe1 N6 C30 C31 -168.6(7) . . . . ?
C36 N6 C30 C29 -179.5(8) . . . . ?
Fe1 N6 C30 C29 11.1(10) . . . . ?
N5 C29 C30 N6 -2.8(12) . . . . ?
C28 C29 C30 N6 179.6(8) . . . . ?
N5 C29 C30 C31 176.9(8) . . . . ?
C28 C29 C30 C31 -0.7(13) . . . . ?
N6 C30 C31 C34 1.4(14) . . . . ?
C29 C30 C31 C34 -178.3(9) . . . . ?
N6 C30 C31 C32 -178.9(9) . . . . ?
C29 C30 C31 C32 1.4(14) . . . . ?
C34 C31 C32 C33 179.5(10) . . . . ?
C30 C31 C32 C33 -0.3(15) . . . . ?
C31 C32 C33 C28 -1.6(16) . . . . ?
C29 C28 C33 C32 2.3(15) . . . . ?
C27 C28 C33 C32 -174.8(10) . . . . ?
C30 C31 C34 C35 -2.9(14) . . . . ?
C32 C31 C34 C35 177.4(10) . . . . ?
C31 C34 C35 C36 2.4(15) . . . . ?
C30 N6 C36 C35 -1.3(13) . . . . ?
Fe1 N6 C36 C35 165.9(7) . . . . ?
C34 C35 C36 N6 -0.3(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 N4 0.93 2.68 3.158(13) 112.4 .
C1 H1 N7 0.93 2.59 3.434(19) 151.1 4_645
C12 H12 N5 0.93 2.69 3.172(13) 113.2 .
C12 H12 N7 0.93 2.51 3.374(19) 155.6 .
C13 H13 N2 0.93 2.60 3.067(13) 111.3 .
C14 H14 I4 0.93 3.08 3.853(10) 141.8 4_645
C23 H23 I1 0.93 3.25 3.911(11) 129.9 .
C23 H23 I6 0.93 3.21 3.821(10) 124.6 7_755
C24 H24 N6 0.93 2.55 3.011(12) 110.7 .
C36 H36 I4 0.93 3.11 3.729(9) 125.8 5_666
C36 H36 N1 0.93 2.65 3.121(13) 112.0 .
C38 H38C I5 0.96 3.17 3.93(2) 137.5 6_556

_refine_diff_density_max         1.221
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_compound-4
_database_code_depnum_ccdc_archive 'CCDC 1953396'
loop_
_audit_author_name
_audit_author_address
'Bo Zhang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H27 I6 N7 Ni Pb2'
_chemical_formula_weight         1816.15

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.2907(6)
_cell_length_b                   17.2834(6)
_cell_length_c                   23.7873(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9164.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6752
_cell_measurement_theta_min      3.4580
_cell_measurement_theta_max      28.0890

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.633
_exptl_crystal_F_000             6512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.815
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28650
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.366
_diffrn_reflns_theta_max         29.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10650
_reflns_number_gt                6790
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+39.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10650
_refine_ls_number_parameters     517
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.74078(2) 0.55000(3) 0.50826(2) 0.04390(11) Uani 1 1 d . . . . .
Pb2 Pb 0.74418(2) 0.80133(3) 0.49776(2) 0.04707(12) Uani 1 1 d . . . . .
I1 I 0.65361(3) 0.41487(5) 0.45433(4) 0.0685(3) Uani 1 1 d . . . . .
I2 I 0.85464(3) 0.43341(5) 0.48482(4) 0.0650(2) Uani 1 1 d . . . . .
I3 I 0.72376(3) 0.46955(5) 0.61697(3) 0.0585(2) Uani 1 1 d . . . . .
I4 I 0.63580(3) 0.67076(4) 0.52710(3) 0.04712(18) Uani 1 1 d . . . . .
I5 I 0.83481(3) 0.67400(5) 0.55263(4) 0.0744(3) Uani 1 1 d . . . . .
I6 I 0.73342(3) 0.72691(6) 0.38626(4) 0.0773(3) Uani 1 1 d . . . . .
Ni1 Ni 0.45539(4) 0.38404(7) 0.25171(5) 0.0322(3) Uani 1 1 d . . . . .
N1 N 0.3845(3) 0.3224(5) 0.2863(3) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.3839(3) 0.4437(5) 0.2173(4) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.4649(3) 0.3105(4) 0.1830(3) 0.0349(18) Uani 1 1 d . . . . .
N4 N 0.5233(3) 0.3097(4) 0.2805(3) 0.0347(18) Uani 1 1 d . . . . .
N5 N 0.5249(3) 0.4558(4) 0.2200(3) 0.0327(17) Uani 1 1 d . . . . .
N6 N 0.4681(3) 0.4578(4) 0.3197(3) 0.0279(16) Uani 1 1 d . . . . .
C1 C 0.3854(5) 0.2626(6) 0.3212(4) 0.051(3) Uani 1 1 d . . . . .
H1 H 0.422273 0.243495 0.333159 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3327(6) 0.2272(7) 0.3407(5) 0.068(4) Uani 1 1 d . . . . .
H2 H 0.335052 0.185224 0.365101 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2789(6) 0.2538(8) 0.3243(6) 0.073(4) Uani 1 1 d . . . . .
H3 H 0.243963 0.230502 0.337470 0.088 Uiso 1 1 calc R U . . .
C4 C 0.2755(4) 0.3170(7) 0.2871(5) 0.059(3) Uani 1 1 d . . . . .
C5 C 0.3304(4) 0.3493(6) 0.2696(5) 0.046(3) Uani 1 1 d . . . . .
C6 C 0.2208(5) 0.3510(10) 0.2659(7) 0.100(6) Uani 1 1 d . . . . .
H6 H 0.184202 0.332764 0.279102 0.120 Uiso 1 1 calc R U . . .
C7 C 0.2212(6) 0.4068(9) 0.2286(7) 0.089(6) Uani 1 1 d . . . . .
H7 H 0.184912 0.424068 0.213983 0.107 Uiso 1 1 calc R U . . .
C8 C 0.2754(4) 0.4419(8) 0.2099(5) 0.060(3) Uani 1 1 d . . . . .
C9 C 0.3296(4) 0.4136(6) 0.2320(4) 0.044(3) Uani 1 1 d . . . . .
C10 C 0.2782(6) 0.5026(8) 0.1721(6) 0.075(4) Uani 1 1 d . . . . .
H10 H 0.243278 0.523192 0.156877 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3313(6) 0.5310(7) 0.1579(5) 0.070(4) Uani 1 1 d . . . . .
H11 H 0.333249 0.570741 0.131629 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3848(5) 0.5029(6) 0.1815(5) 0.055(3) Uani 1 1 d . . . . .
H12 H 0.421122 0.525778 0.171968 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4373(4) 0.3127(5) 0.1329(4) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.402700 0.342491 0.129820 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4566(5) 0.2740(6) 0.0859(4) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.435740 0.278067 0.052183 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5075(5) 0.2291(6) 0.0898(4) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.522346 0.203960 0.058109 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5368(4) 0.2213(5) 0.1417(4) 0.038(2) Uani 1 1 d . . . . .
C17 C 0.5139(4) 0.2646(5) 0.1870(4) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.5436(3) 0.2632(5) 0.2406(4) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.5946(3) 0.2149(5) 0.2462(4) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.6150(4) 0.1700(6) 0.2003(4) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.647622 0.137034 0.205092 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5883(4) 0.1741(6) 0.1503(5) 0.046(3) Uani 1 1 d . . . . .
H21 H 0.603633 0.145609 0.120380 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6240(4) 0.2180(6) 0.2982(4) 0.045(3) Uani 1 1 d . . . . .
H22 H 0.657781 0.187630 0.304553 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6029(4) 0.2656(6) 0.3397(5) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.622642 0.268326 0.374079 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5519(4) 0.3101(6) 0.3302(4) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.537095 0.340854 0.359125 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5527(4) 0.4527(6) 0.1711(4) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.537030 0.421532 0.142856 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6053(4) 0.4951(6) 0.1605(5) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.624232 0.491704 0.125766 0.063 Uiso 1 1 calc R U . . .
C27 C 0.6279(4) 0.5401(6) 0.2009(5) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.662594 0.568341 0.193793 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6003(3) 0.5459(5) 0.2536(4) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.5477(4) 0.5027(5) 0.2608(4) 0.030(2) Uani 1 1 d . . . . .
C30 C 0.5185(3) 0.5028(5) 0.3147(4) 0.028(2) Uani 1 1 d . . . . .
C31 C 0.5424(4) 0.5445(6) 0.3597(4) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.5949(4) 0.5896(6) 0.3495(5) 0.047(3) Uani 1 1 d . . . . .
H32 H 0.611065 0.618604 0.378732 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6217(4) 0.5915(6) 0.2990(5) 0.047(3) Uani 1 1 d . . . . .
H33 H 0.654904 0.623318 0.293707 0.056 Uiso 1 1 calc R U . . .
C34 C 0.5132(4) 0.5402(5) 0.4109(4) 0.039(2) Uani 1 1 d . . . . .
H34 H 0.528318 0.566307 0.441941 0.047 Uiso 1 1 calc R U . . .
C35 C 0.4622(4) 0.4975(6) 0.4155(4) 0.045(3) Uani 1 1 d . . . . .
H35 H 0.441739 0.494936 0.449553 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4413(4) 0.4580(6) 0.3691(4) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.406042 0.429676 0.372848 0.049 Uiso 1 1 calc R U . . .
N7 N 0.498(2) 0.622(3) 0.1470(14) 0.099(10) Uani 0.53(4) 1 d D U P A 1
C37 C 0.489(3) 0.623(3) 0.1023(17) 0.094(11) Uani 0.53(4) 1 d D U P A 1
C38 C 0.4822(17) 0.655(3) 0.0440(15) 0.123(12) Uani 0.53(4) 1 d D U P A 1
H38A H 0.508368 0.627455 0.018805 0.185 Uiso 0.53(4) 1 calc R U P A 1
H38B H 0.492183 0.708758 0.043778 0.185 Uiso 0.53(4) 1 calc R U P A 1
H38C H 0.441366 0.648182 0.032009 0.185 Uiso 0.53(4) 1 calc R U P A 1
N7B N 0.508(3) 0.641(4) 0.131(2) 0.113(13) Uani 0.47(4) 1 d D U P A 2
C37B C 0.497(3) 0.636(4) 0.087(2) 0.094(11) Uani 0.47(4) 1 d D U P A 2
C38B C 0.4758(19) 0.593(3) 0.0352(18) 0.124(12) Uani 0.47(4) 1 d D U P A 2
H38D H 0.476535 0.627136 0.003549 0.187 Uiso 0.47(4) 1 calc R U P A 2
H38E H 0.435592 0.574306 0.040937 0.187 Uiso 0.47(4) 1 calc R U P A 2
H38F H 0.501907 0.549669 0.028245 0.187 Uiso 0.47(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 I3 2.9604(8) . ?
Pb1 I4 3.1673(8) . ?
Pb1 I5 3.1779(8) . ?
Pb1 I2 3.2883(8) . ?
Pb1 I1 3.2979(8) . ?
Pb2 I6 2.9575(9) . ?
Pb2 I1 3.1794(8) 7_765 ?
Pb2 I2 3.1871(9) 7_765 ?
Pb2 I5 3.2600(9) . ?
Pb2 I4 3.3788(7) . ?
Ni1 N2 2.067(8) . ?
Ni1 N1 2.076(7) . ?
Ni1 N6 2.079(7) . ?
Ni1 N3 2.081(7) . ?
Ni1 N4 2.101(7) . ?
Ni1 N5 2.123(7) . ?
N1 C1 1.325(12) . ?
N1 C5 1.352(12) . ?
N2 C12 1.331(13) . ?
N2 C9 1.365(11) . ?
N3 C13 1.342(11) . ?
N3 C17 1.354(10) . ?
N4 C18 1.323(10) . ?
N4 C24 1.343(11) . ?
N5 C25 1.319(11) . ?
N5 C29 1.362(11) . ?
N6 C36 1.317(10) . ?
N6 C30 1.372(10) . ?
C1 C2 1.405(14) . ?
C2 C3 1.342(17) . ?
C3 C4 1.409(17) . ?
C4 C5 1.408(13) . ?
C4 C6 1.444(18) . ?
C5 C9 1.426(15) . ?
C6 C7 1.31(2) . ?
C7 C8 1.422(18) . ?
C8 C10 1.382(17) . ?
C8 C9 1.406(13) . ?
C10 C11 1.326(17) . ?
C11 C12 1.403(14) . ?
C13 C14 1.371(13) . ?
C14 C15 1.379(13) . ?
C15 C16 1.404(13) . ?
C16 C17 1.405(12) . ?
C16 C21 1.424(13) . ?
C17 C18 1.437(12) . ?
C18 C19 1.418(11) . ?
C19 C22 1.400(12) . ?
C19 C20 1.416(13) . ?
C20 C21 1.332(13) . ?
C22 C23 1.369(13) . ?
C23 C24 1.391(12) . ?
C25 C26 1.406(13) . ?
C26 C27 1.334(14) . ?
C27 C28 1.401(13) . ?
C28 C29 1.401(11) . ?
C28 C33 1.421(13) . ?
C29 C30 1.437(11) . ?
C30 C31 1.397(12) . ?
C31 C34 1.383(12) . ?
C31 C32 1.427(13) . ?
C32 C33 1.340(13) . ?
C34 C35 1.359(13) . ?
C35 C36 1.381(13) . ?
N7 C37 1.08(3) . ?
C37 C38 1.500(18) . ?
N7B C37B 1.08(3) . ?
C37B C38B 1.514(19) . ?

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
I3 Pb1 I4 95.24(2) . . ?
I3 Pb1 I5 96.38(3) . . ?
I4 Pb1 I5 89.77(2) . . ?
I3 Pb1 I2 87.66(2) . . ?
I4 Pb1 I2 176.37(2) . . ?
I5 Pb1 I2 87.74(2) . . ?
I3 Pb1 I1 86.08(2) . . ?
I4 Pb1 I1 94.96(2) . . ?
I5 Pb1 I1 174.46(3) . . ?
I2 Pb1 I1 87.41(2) . . ?
I6 Pb2 I1 92.01(2) . 7_765 ?
I6 Pb2 I2 99.72(3) . 7_765 ?
I1 Pb2 I2 91.25(2) 7_765 7_765 ?
I6 Pb2 I5 96.64(3) . . ?
I1 Pb2 I5 95.90(2) 7_765 . ?
I2 Pb2 I5 161.89(3) 7_765 . ?
I6 Pb2 I4 80.60(2) . . ?
I1 Pb2 I4 172.61(2) 7_765 . ?
I2 Pb2 I4 90.24(2) 7_765 . ?
I5 Pb2 I4 84.80(2) . . ?
Pb2 I1 Pb1 83.599(19) 7_755 . ?
Pb2 I2 Pb1 83.635(19) 7_755 . ?
Pb1 I4 Pb2 83.263(18) . . ?
Pb1 I5 Pb2 85.05(2) . . ?
N2 Ni1 N1 80.0(3) . . ?
N2 Ni1 N6 96.2(3) . . ?
N1 Ni1 N6 96.3(3) . . ?
N2 Ni1 N3 94.1(3) . . ?
N1 Ni1 N3 94.3(3) . . ?
N6 Ni1 N3 166.3(3) . . ?
N2 Ni1 N4 171.9(3) . . ?
N1 Ni1 N4 96.1(3) . . ?
N6 Ni1 N4 91.3(3) . . ?
N3 Ni1 N4 79.0(3) . . ?
N2 Ni1 N5 97.5(3) . . ?
N1 Ni1 N5 174.9(3) . . ?
N6 Ni1 N5 79.5(3) . . ?
N3 Ni1 N5 90.2(3) . . ?
N4 Ni1 N5 87.0(3) . . ?
C1 N1 C5 117.8(9) . . ?
C1 N1 Ni1 129.5(7) . . ?
C5 N1 Ni1 112.7(7) . . ?
C12 N2 C9 118.0(9) . . ?
C12 N2 Ni1 128.7(7) . . ?
C9 N2 Ni1 113.1(7) . . ?
C13 N3 C17 116.6(8) . . ?
C13 N3 Ni1 129.3(6) . . ?
C17 N3 Ni1 112.7(6) . . ?
C18 N4 C24 118.2(7) . . ?
C18 N4 Ni1 112.5(6) . . ?
C24 N4 Ni1 128.8(6) . . ?
C25 N5 C29 118.4(8) . . ?
C25 N5 Ni1 129.2(7) . . ?
C29 N5 Ni1 111.6(5) . . ?
C36 N6 C30 116.6(8) . . ?
C36 N6 Ni1 129.3(6) . . ?
C30 N6 Ni1 113.0(5) . . ?
N1 C1 C2 122.2(11) . . ?
C3 C2 C1 120.2(13) . . ?
C2 C3 C4 119.7(11) . . ?
C5 C4 C3 116.5(11) . . ?
C5 C4 C6 118.0(13) . . ?
C3 C4 C6 125.5(12) . . ?
N1 C5 C4 123.5(11) . . ?
N1 C5 C9 117.6(8) . . ?
C4 C5 C9 118.9(10) . . ?
C7 C6 C4 122.1(14) . . ?
C6 C7 C8 122.1(14) . . ?
C10 C8 C9 117.9(11) . . ?
C10 C8 C7 124.5(12) . . ?
C9 C8 C7 117.6(13) . . ?
N2 C9 C8 122.3(11) . . ?
N2 C9 C5 116.5(8) . . ?
C8 C9 C5 121.1(10) . . ?
C11 C10 C8 119.2(11) . . ?
C10 C11 C12 121.9(13) . . ?
N2 C12 C11 120.7(11) . . ?
N3 C13 C14 124.5(9) . . ?
C13 C14 C15 118.6(9) . . ?
C14 C15 C16 119.6(9) . . ?
C15 C16 C17 117.1(9) . . ?
C15 C16 C21 123.7(9) . . ?
C17 C16 C21 119.2(9) . . ?
N3 C17 C16 123.4(8) . . ?
N3 C17 C18 116.3(8) . . ?
C16 C17 C18 120.3(8) . . ?
N4 C18 C19 124.3(8) . . ?
N4 C18 C17 118.0(7) . . ?
C19 C18 C17 117.6(8) . . ?
C22 C19 C20 123.5(8) . . ?
C22 C19 C18 115.9(9) . . ?
C20 C19 C18 120.5(8) . . ?
C21 C20 C19 121.1(9) . . ?
C20 C21 C16 121.3(9) . . ?
C23 C22 C19 119.9(8) . . ?
C22 C23 C24 119.8(9) . . ?
N4 C24 C23 121.9(9) . . ?
N5 C25 C26 122.0(10) . . ?
C27 C26 C25 119.3(10) . . ?
C26 C27 C28 121.4(9) . . ?
C27 C28 C29 116.0(9) . . ?
C27 C28 C33 125.0(8) . . ?
C29 C28 C33 119.0(8) . . ?
N5 C29 C28 122.9(8) . . ?
N5 C29 C30 117.8(7) . . ?
C28 C29 C30 119.1(8) . . ?
N6 C30 C31 122.6(8) . . ?
N6 C30 C29 116.6(8) . . ?
C31 C30 C29 120.8(8) . . ?
C34 C31 C30 117.8(8) . . ?
C34 C31 C32 124.5(9) . . ?
C30 C31 C32 117.7(9) . . ?
C33 C32 C31 122.1(9) . . ?
C32 C33 C28 121.2(9) . . ?
C35 C34 C31 119.7(9) . . ?
C34 C35 C36 119.0(9) . . ?
N6 C36 C35 124.2(9) . . ?
N7 C37 C38 160(5) . . ?
N7B C37B C38B 155(6) . . ?

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
C5 N1 C1 C2 0.2(15) . . . . ?
Ni1 N1 C1 C2 -179.9(7) . . . . ?
N1 C1 C2 C3 -0.2(17) . . . . ?
C1 C2 C3 C4 0.5(18) . . . . ?
C2 C3 C4 C5 -0.6(17) . . . . ?
C2 C3 C4 C6 179.7(12) . . . . ?
C1 N1 C5 C4 -0.3(14) . . . . ?
Ni1 N1 C5 C4 179.7(8) . . . . ?
C1 N1 C5 C9 -180.0(9) . . . . ?
Ni1 N1 C5 C9 0.1(11) . . . . ?
C3 C4 C5 N1 0.5(15) . . . . ?
C6 C4 C5 N1 -179.7(10) . . . . ?
C3 C4 C5 C9 -179.8(9) . . . . ?
C6 C4 C5 C9 -0.1(15) . . . . ?
C5 C4 C6 C7 5(2) . . . . ?
C3 C4 C6 C7 -175.7(14) . . . . ?
C4 C6 C7 C8 -5(2) . . . . ?
C6 C7 C8 C10 -177.7(15) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C12 N2 C9 C8 1.2(14) . . . . ?
Ni1 N2 C9 C8 -175.2(8) . . . . ?
C12 N2 C9 C5 178.8(9) . . . . ?
Ni1 N2 C9 C5 2.4(11) . . . . ?
C10 C8 C9 N2 -0.2(16) . . . . ?
C7 C8 C9 N2 -179.2(10) . . . . ?
C10 C8 C9 C5 -177.7(10) . . . . ?
C7 C8 C9 C5 3.3(16) . . . . ?
N1 C5 C9 N2 -1.7(13) . . . . ?
C4 C5 C9 N2 178.6(9) . . . . ?
N1 C5 C9 C8 175.9(9) . . . . ?
C4 C5 C9 C8 -3.7(15) . . . . ?
C9 C8 C10 C11 0.7(18) . . . . ?
C7 C8 C10 C11 179.5(12) . . . . ?
C8 C10 C11 C12 -2.0(19) . . . . ?
C9 N2 C12 C11 -2.5(15) . . . . ?
Ni1 N2 C12 C11 173.2(8) . . . . ?
C10 C11 C12 N2 3.1(18) . . . . ?
C17 N3 C13 C14 -2.3(14) . . . . ?
Ni1 N3 C13 C14 163.3(7) . . . . ?
N3 C13 C14 C15 0.5(16) . . . . ?
C13 C14 C15 C16 2.6(15) . . . . ?
C14 C15 C16 C17 -3.7(14) . . . . ?
C14 C15 C16 C21 177.7(9) . . . . ?
C13 N3 C17 C16 0.9(13) . . . . ?
Ni1 N3 C17 C16 -167.0(7) . . . . ?
C13 N3 C17 C18 179.3(8) . . . . ?
Ni1 N3 C17 C18 11.4(9) . . . . ?
C15 C16 C17 N3 2.0(13) . . . . ?
C21 C16 C17 N3 -179.4(8) . . . . ?
C15 C16 C17 C18 -176.4(8) . . . . ?
C21 C16 C17 C18 2.2(13) . . . . ?
C24 N4 C18 C19 -1.8(13) . . . . ?
Ni1 N4 C18 C19 171.0(7) . . . . ?
C24 N4 C18 C17 -178.4(8) . . . . ?
Ni1 N4 C18 C17 -5.5(10) . . . . ?
N3 C17 C18 N4 -4.0(12) . . . . ?
C16 C17 C18 N4 174.5(8) . . . . ?
N3 C17 C18 C19 179.2(8) . . . . ?
C16 C17 C18 C19 -2.3(12) . . . . ?
N4 C18 C19 C22 0.4(13) . . . . ?
C17 C18 C19 C22 177.0(8) . . . . ?
N4 C18 C19 C20 -176.6(8) . . . . ?
C17 C18 C19 C20 0.0(13) . . . . ?
C22 C19 C20 C21 -174.3(10) . . . . ?
C18 C19 C20 C21 2.5(14) . . . . ?
C19 C20 C21 C16 -2.7(15) . . . . ?
C15 C16 C21 C20 178.8(9) . . . . ?
C17 C16 C21 C20 0.3(14) . . . . ?
C20 C19 C22 C23 177.0(9) . . . . ?
C18 C19 C22 C23 0.0(14) . . . . ?
C19 C22 C23 C24 0.9(16) . . . . ?
C18 N4 C24 C23 2.7(14) . . . . ?
Ni1 N4 C24 C23 -168.8(7) . . . . ?
C22 C23 C24 N4 -2.3(16) . . . . ?
C29 N5 C25 C26 1.1(14) . . . . ?
Ni1 N5 C25 C26 -167.7(7) . . . . ?
N5 C25 C26 C27 -0.3(16) . . . . ?
C25 C26 C27 C28 0.3(16) . . . . ?
C26 C27 C28 C29 -1.0(15) . . . . ?
C26 C27 C28 C33 179.1(10) . . . . ?
C25 N5 C29 C28 -2.0(13) . . . . ?
Ni1 N5 C29 C28 168.8(7) . . . . ?
C25 N5 C29 C30 -177.2(8) . . . . ?
Ni1 N5 C29 C30 -6.4(9) . . . . ?
C27 C28 C29 N5 1.9(13) . . . . ?
C33 C28 C29 N5 -178.2(8) . . . . ?
C27 C28 C29 C30 177.1(8) . . . . ?
C33 C28 C29 C30 -3.1(13) . . . . ?
C36 N6 C30 C31 2.8(12) . . . . ?
Ni1 N6 C30 C31 -166.6(7) . . . . ?
C36 N6 C30 C29 -179.9(8) . . . . ?
Ni1 N6 C30 C29 10.8(9) . . . . ?
N5 C29 C30 N6 -2.8(11) . . . . ?
C28 C29 C30 N6 -178.2(7) . . . . ?
N5 C29 C30 C31 174.6(8) . . . . ?
C28 C29 C30 C31 -0.8(12) . . . . ?
N6 C30 C31 C34 -0.7(13) . . . . ?
C29 C30 C31 C34 -178.0(8) . . . . ?
N6 C30 C31 C32 -179.8(8) . . . . ?
C29 C30 C31 C32 2.9(13) . . . . ?
C34 C31 C32 C33 179.7(10) . . . . ?
C30 C31 C32 C33 -1.3(15) . . . . ?
C31 C32 C33 C28 -2.6(16) . . . . ?
C27 C28 C33 C32 -175.3(10) . . . . ?
C29 C28 C33 C32 4.8(15) . . . . ?
C30 C31 C34 C35 -1.3(14) . . . . ?
C32 C31 C34 C35 177.7(9) . . . . ?
C31 C34 C35 C36 1.3(15) . . . . ?
C30 N6 C36 C35 -2.9(14) . . . . ?
Ni1 N6 C36 C35 164.4(7) . . . . ?
C34 C35 C36 N6 1.0(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 N7B 0.93 2.51 3.37(5) 154.5 4_645
C12 H12 N7 0.93 2.46 3.35(5) 162.4 .
C13 H13 I2 0.93 3.32 3.948(9) 126.4 6_556
C14 H14 I4 0.93 3.09 3.828(9) 137.7 4_645
C23 H23 I1 0.93 3.25 3.920(10) 131.1 .
C23 H23 I6 0.93 3.30 3.871(9) 121.7 7_755
C25 H25 N3 0.93 2.68 3.155(12) 112.5 .
C36 H36 I4 0.93 3.09 3.742(9) 128.7 5_666
C38 H38A I2 0.96 3.33 4.19(4) 149.8 2_664
C38 H38C I5 0.96 3.15 4.02(4) 152.7 6_556
C38B H38E I2 0.96 3.09 3.89(5) 141.0 6_556

_refine_diff_density_max         1.956
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.192

####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1953394'
loop_
_audit_author_name
_audit_author_address
'Bo Zhang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H27 Co I6 N7 Pb2'
_chemical_formula_weight         1816.37

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.4431(12)
_cell_length_b                   17.4343(8)
_cell_length_c                   23.4749(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9185.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.25

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.627
_exptl_crystal_F_000             6504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.739
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101406
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9380
_reflns_number_gt                7609
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+39.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9380
_refine_ls_number_parameters     517
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_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
Pb1 Pb 0.74098(2) 0.54363(2) 0.50786(2) 0.05184(7) Uani 1 1 d . . . . .
Pb2 Pb 0.74507(2) 0.79490(2) 0.49526(2) 0.05499(8) Uani 1 1 d . . . . .
I1 I 0.65269(2) 0.41167(3) 0.45488(2) 0.07113(15) Uani 1 1 d . . . . .
I2 I 0.85316(2) 0.42640(3) 0.48759(2) 0.07025(14) Uani 1 1 d . . . . .
I3 I 0.72359(2) 0.47199(3) 0.62007(2) 0.06688(14) Uani 1 1 d . . . . .
I4 I 0.63862(2) 0.66699(2) 0.52508(2) 0.05485(11) Uani 1 1 d . . . . .
I5 I 0.83735(2) 0.66882(3) 0.54603(3) 0.0901(2) Uani 1 1 d . . . . .
I6 I 0.73184(2) 0.73001(3) 0.38010(2) 0.08026(17) Uani 1 1 d . . . . .
Co1 Co 0.45318(3) 0.38235(4) 0.25061(3) 0.04259(17) Uani 1 1 d . . . . .
N1 N 0.3800(2) 0.3211(3) 0.2863(2) 0.0561(13) Uani 1 1 d . . . . .
N2 N 0.3797(2) 0.4423(3) 0.2148(2) 0.0546(13) Uani 1 1 d . . . . .
N3 N 0.4654(2) 0.3078(3) 0.1799(2) 0.0444(11) Uani 1 1 d . . . . .
N4 N 0.5223(2) 0.3064(3) 0.2809(2) 0.0450(11) Uani 1 1 d . . . . .
N5 N 0.5243(2) 0.4550(3) 0.2189(2) 0.0431(11) Uani 1 1 d . . . . .
N6 N 0.46747(19) 0.4580(2) 0.32002(19) 0.0400(10) Uani 1 1 d . . . . .
C1 C 0.3808(3) 0.2624(4) 0.3215(3) 0.0685(19) Uani 1 1 d . . . . .
H1 H 0.417272 0.243070 0.333526 0.082 Uiso 1 1 calc R U . . .
C2 C 0.3285(5) 0.2283(5) 0.3414(4) 0.088(3) Uani 1 1 d . . . . .
H2 H 0.330791 0.186664 0.366065 0.106 Uiso 1 1 calc R U . . .
C3 C 0.2757(4) 0.2545(6) 0.3256(4) 0.093(3) Uani 1 1 d . . . . .
H3 H 0.241109 0.231711 0.339416 0.112 Uiso 1 1 calc R U . . .
C4 C 0.2722(3) 0.3162(5) 0.2884(4) 0.080(3) Uani 1 1 d . . . . .
C5 C 0.3264(3) 0.3491(4) 0.2696(3) 0.0588(17) Uani 1 1 d . . . . .
C6 C 0.2180(4) 0.3509(7) 0.2664(5) 0.112(4) Uani 1 1 d . . . . .
H6 H 0.181635 0.331983 0.279130 0.134 Uiso 1 1 calc R U . . .
C7 C 0.2176(4) 0.4083(7) 0.2289(5) 0.104(4) Uani 1 1 d . . . . .
H7 H 0.181432 0.427112 0.215517 0.124 Uiso 1 1 calc R U . . .
C8 C 0.2718(3) 0.4413(5) 0.2092(4) 0.076(2) Uani 1 1 d . . . . .
C9 C 0.3262(3) 0.4122(4) 0.2305(3) 0.0578(17) Uani 1 1 d . . . . .
C10 C 0.2751(4) 0.5023(6) 0.1708(4) 0.091(3) Uani 1 1 d . . . . .
H10 H 0.240248 0.522762 0.155594 0.109 Uiso 1 1 calc R U . . .
C11 C 0.3276(4) 0.5313(5) 0.1557(4) 0.088(3) Uani 1 1 d . . . . .
H11 H 0.329403 0.572172 0.130279 0.106 Uiso 1 1 calc R U . . .
C12 C 0.3808(3) 0.5001(4) 0.1784(3) 0.0690(19) Uani 1 1 d . . . . .
H12 H 0.417219 0.520722 0.167510 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4389(3) 0.3114(3) 0.1295(3) 0.0546(16) Uani 1 1 d . . . . .
H13 H 0.404636 0.341147 0.126106 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4596(3) 0.2730(4) 0.0813(3) 0.0633(18) Uani 1 1 d . . . . .
H14 H 0.439698 0.277101 0.046732 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5101(3) 0.2290(4) 0.0861(3) 0.0586(16) Uani 1 1 d . . . . .
H15 H 0.525442 0.204141 0.054234 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5384(3) 0.2216(3) 0.1389(3) 0.0470(13) Uani 1 1 d . . . . .
C17 C 0.5146(2) 0.2632(3) 0.1847(2) 0.0406(12) Uani 1 1 d . . . . .
C18 C 0.5434(2) 0.2609(3) 0.2388(2) 0.0425(13) Uani 1 1 d . . . . .
C19 C 0.5941(2) 0.2132(3) 0.2463(3) 0.0488(14) Uani 1 1 d . . . . .
C20 C 0.6146(3) 0.1692(3) 0.1993(3) 0.0572(16) Uani 1 1 d . . . . .
H20 H 0.646568 0.135994 0.204544 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5895(3) 0.1740(3) 0.1481(3) 0.0567(16) Uani 1 1 d . . . . .
H21 H 0.605318 0.146069 0.117966 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6224(3) 0.2161(4) 0.2991(3) 0.0647(18) Uani 1 1 d . . . . .
H22 H 0.656047 0.186398 0.305699 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6010(3) 0.2621(4) 0.3407(3) 0.069(2) Uani 1 1 d . . . . .
H23 H 0.619892 0.264134 0.375891 0.082 Uiso 1 1 calc R U . . .
C24 C 0.5501(3) 0.3067(4) 0.3303(3) 0.0619(17) Uani 1 1 d . . . . .
H24 H 0.535422 0.337564 0.359400 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5527(3) 0.4529(4) 0.1696(3) 0.0573(16) Uani 1 1 d . . . . .
H25 H 0.537561 0.421522 0.140966 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6039(3) 0.4950(4) 0.1582(3) 0.0640(18) Uani 1 1 d . . . . .
H26 H 0.622323 0.491708 0.122760 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6264(3) 0.5405(4) 0.1988(3) 0.0604(17) Uani 1 1 d . . . . .
H27 H 0.661019 0.568262 0.191723 0.072 Uiso 1 1 calc R U . . .
C28 C 0.5983(2) 0.5465(3) 0.2520(3) 0.0490(14) Uani 1 1 d . . . . .
C29 C 0.5468(2) 0.5019(3) 0.2598(2) 0.0395(12) Uani 1 1 d . . . . .
C30 C 0.5177(2) 0.5023(3) 0.3140(2) 0.0378(11) Uani 1 1 d . . . . .
C31 C 0.5412(2) 0.5449(3) 0.3590(2) 0.0428(12) Uani 1 1 d . . . . .
C32 C 0.5933(3) 0.5903(4) 0.3491(3) 0.0554(16) Uani 1 1 d . . . . .
H32 H 0.609054 0.619380 0.378747 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6198(3) 0.5918(4) 0.2981(3) 0.0550(16) Uani 1 1 d . . . . .
H33 H 0.652954 0.622970 0.292601 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5126(3) 0.5406(3) 0.4116(3) 0.0524(15) Uani 1 1 d . . . . .
H34 H 0.528068 0.566572 0.442867 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4620(3) 0.4983(3) 0.4171(3) 0.0539(15) Uani 1 1 d . . . . .
H35 H 0.441901 0.496322 0.451755 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4408(3) 0.4582(3) 0.3703(3) 0.0494(14) Uani 1 1 d . . . . .
H36 H 0.405908 0.429968 0.374451 0.059 Uiso 1 1 calc R U . . .
N7 N 0.499(2) 0.624(3) 0.1512(15) 0.148(11) Uani 0.44(3) 1 d D U P A 1
C37 C 0.495(2) 0.619(3) 0.1007(18) 0.136(10) Uani 0.44(3) 1 d D U P A 1
C38 C 0.4805(18) 0.657(3) 0.0450(14) 0.184(12) Uani 0.44(3) 1 d D U P A 1
H38A H 0.510295 0.644657 0.017207 0.276 Uiso 0.44(3) 1 calc R U P A 1
H38B H 0.479386 0.711894 0.050265 0.276 Uiso 0.44(3) 1 calc R U P A 1
H38C H 0.442294 0.639763 0.032034 0.276 Uiso 0.44(3) 1 calc R U P A 1
N7B N 0.510(2) 0.639(3) 0.1301(18) 0.179(13) Uani 0.56(3) 1 d D U P A 2
C37B C 0.491(3) 0.631(2) 0.0833(17) 0.165(11) Uani 0.56(3) 1 d D U P A 2
C38B C 0.4792(12) 0.579(2) 0.0338(13) 0.165(10) Uani 0.56(3) 1 d D U P A 2
H38D H 0.448904 0.600808 0.009948 0.247 Uiso 0.56(3) 1 calc R U P A 2
H38E H 0.466087 0.530003 0.047691 0.247 Uiso 0.56(3) 1 calc R U P A 2
H38F H 0.515176 0.572559 0.012220 0.247 Uiso 0.56(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 I3 2.9413(5) . ?
Pb1 I4 3.1726(5) . ?
Pb1 I5 3.2006(6) . ?
Pb1 I2 3.2775(5) . ?
Pb1 I1 3.2812(5) . ?
Pb2 I6 2.9457(6) . ?
Pb2 I2 3.1856(6) 7_765 ?
Pb2 I1 3.2106(5) 7_765 ?
Pb2 I5 3.2467(6) . ?
Pb2 I4 3.3422(5) . ?
Co1 N6 2.121(5) . ?
Co1 N2 2.125(5) . ?
Co1 N3 2.125(5) . ?
Co1 N1 2.130(5) . ?
Co1 N4 2.160(5) . ?
Co1 N5 2.169(5) . ?
N1 C1 1.315(9) . ?
N1 C5 1.356(8) . ?
N2 C12 1.321(9) . ?
N2 C9 1.362(8) . ?
N3 C13 1.326(7) . ?
N3 C17 1.356(7) . ?
N4 C24 1.316(8) . ?
N4 C18 1.354(7) . ?
N5 C25 1.321(8) . ?
N5 C29 1.359(7) . ?
N6 C36 1.324(7) . ?
N6 C30 1.373(6) . ?
C1 C2 1.396(10) . ?
C2 C3 1.322(13) . ?
C3 C4 1.388(14) . ?
C4 C5 1.416(9) . ?
C4 C6 1.454(14) . ?
C5 C9 1.432(11) . ?
C6 C7 1.333(16) . ?
C7 C8 1.423(13) . ?
C8 C10 1.395(13) . ?
C8 C9 1.415(9) . ?
C10 C11 1.332(13) . ?
C11 C12 1.416(10) . ?
C13 C14 1.395(9) . ?
C14 C15 1.373(9) . ?
C15 C16 1.399(9) . ?
C16 C17 1.402(8) . ?
C16 C21 1.432(8) . ?
C17 C18 1.427(8) . ?
C18 C19 1.420(7) . ?
C19 C22 1.393(9) . ?
C19 C20 1.418(9) . ?
C20 C21 1.330(9) . ?
C22 C23 1.351(10) . ?
C23 C24 1.403(9) . ?
C25 C26 1.391(9) . ?
C26 C27 1.339(10) . ?
C27 C28 1.403(9) . ?
C28 C29 1.406(7) . ?
C28 C33 1.423(9) . ?
C29 C30 1.430(7) . ?
C30 C31 1.395(7) . ?
C31 C34 1.394(8) . ?
C31 C32 1.432(8) . ?
C32 C33 1.338(9) . ?
C34 C35 1.360(9) . ?
C35 C36 1.386(9) . ?
N7 C37 1.19(3) . ?
C37 C38 1.506(18) . ?
N7B C37B 1.19(3) . ?
C37B C38B 1.502(19) . ?

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
I3 Pb1 I4 94.453(15) . . ?
I3 Pb1 I5 97.384(18) . . ?
I4 Pb1 I5 89.507(15) . . ?
I3 Pb1 I2 88.116(16) . . ?
I4 Pb1 I2 175.869(14) . . ?
I5 Pb1 I2 86.953(15) . . ?
I3 Pb1 I1 87.796(16) . . ?
I4 Pb1 I1 94.952(13) . . ?
I5 Pb1 I1 172.898(18) . . ?
I2 Pb1 I1 88.371(13) . . ?
I6 Pb2 I2 98.902(18) . 7_765 ?
I6 Pb2 I1 92.555(15) . 7_765 ?
I2 Pb2 I1 91.233(15) 7_765 7_765 ?
I6 Pb2 I5 98.12(2) . . ?
I2 Pb2 I5 161.70(2) 7_765 . ?
I1 Pb2 I5 94.694(16) 7_765 . ?
I6 Pb2 I4 82.176(14) . . ?
I2 Pb2 I4 89.851(13) 7_765 . ?
I1 Pb2 I4 174.724(15) 7_765 . ?
I5 Pb2 I4 85.833(13) . . ?
Pb2 I1 Pb1 84.324(12) 7_755 . ?
Pb2 I2 Pb1 84.781(13) 7_755 . ?
Pb1 I4 Pb2 84.723(12) . . ?
Pb1 I5 Pb2 85.863(14) . . ?
N6 Co1 N2 96.62(18) . . ?
N6 Co1 N3 163.86(18) . . ?
N2 Co1 N3 95.26(19) . . ?
N6 Co1 N1 97.26(18) . . ?
N2 Co1 N1 78.7(2) . . ?
N3 Co1 N1 95.75(19) . . ?
N6 Co1 N4 91.13(17) . . ?
N2 Co1 N4 171.43(18) . . ?
N3 Co1 N4 77.87(18) . . ?
N1 Co1 N4 96.7(2) . . ?
N6 Co1 N5 77.86(17) . . ?
N2 Co1 N5 98.48(19) . . ?
N3 Co1 N5 89.62(18) . . ?
N1 Co1 N5 174.13(19) . . ?
N4 Co1 N5 86.70(19) . . ?
C1 N1 C5 118.2(6) . . ?
C1 N1 Co1 128.9(5) . . ?
C5 N1 Co1 112.9(5) . . ?
C12 N2 C9 119.0(6) . . ?
C12 N2 Co1 128.1(5) . . ?
C9 N2 Co1 112.8(4) . . ?
C13 N3 C17 117.8(5) . . ?
C13 N3 Co1 127.6(4) . . ?
C17 N3 Co1 113.1(4) . . ?
C24 N4 C18 118.7(5) . . ?
C24 N4 Co1 128.9(4) . . ?
C18 N4 Co1 111.7(4) . . ?
C25 N5 C29 117.2(5) . . ?
C25 N5 Co1 129.8(4) . . ?
C29 N5 Co1 112.4(3) . . ?
C36 N6 C30 117.5(5) . . ?
C36 N6 Co1 128.2(4) . . ?
C30 N6 Co1 113.2(3) . . ?
N1 C1 C2 122.1(8) . . ?
C3 C2 C1 120.8(9) . . ?
C2 C3 C4 119.6(8) . . ?
C3 C4 C5 117.5(8) . . ?
C3 C4 C6 126.4(9) . . ?
C5 C4 C6 116.1(9) . . ?
N1 C5 C4 121.8(8) . . ?
N1 C5 C9 117.7(5) . . ?
C4 C5 C9 120.5(7) . . ?
C7 C6 C4 123.6(9) . . ?
C6 C7 C8 120.9(9) . . ?
C10 C8 C9 117.2(8) . . ?
C10 C8 C7 124.3(9) . . ?
C9 C8 C7 118.5(9) . . ?
N2 C9 C8 121.8(7) . . ?
N2 C9 C5 117.8(6) . . ?
C8 C9 C5 120.4(7) . . ?
C11 C10 C8 120.5(8) . . ?
C10 C11 C12 120.0(9) . . ?
N2 C12 C11 121.5(8) . . ?
N3 C13 C14 123.4(6) . . ?
C15 C14 C13 118.6(6) . . ?
C14 C15 C16 119.9(6) . . ?
C15 C16 C17 117.3(5) . . ?
C15 C16 C21 123.5(6) . . ?
C17 C16 C21 119.3(6) . . ?
N3 C17 C16 123.0(5) . . ?
N3 C17 C18 117.3(5) . . ?
C16 C17 C18 119.7(5) . . ?
N4 C18 C19 122.3(5) . . ?
N4 C18 C17 118.4(5) . . ?
C19 C18 C17 119.3(5) . . ?
C22 C19 C20 124.3(6) . . ?
C22 C19 C18 116.9(6) . . ?
C20 C19 C18 118.7(6) . . ?
C21 C20 C19 122.0(6) . . ?
C20 C21 C16 120.8(6) . . ?
C23 C22 C19 120.3(6) . . ?
C22 C23 C24 119.5(6) . . ?
N4 C24 C23 122.4(6) . . ?
N5 C25 C26 123.5(6) . . ?
C27 C26 C25 119.2(6) . . ?
C26 C27 C28 120.6(6) . . ?
C27 C28 C29 116.4(6) . . ?
C27 C28 C33 124.4(6) . . ?
C29 C28 C33 119.2(5) . . ?
N5 C29 C28 123.1(5) . . ?
N5 C29 C30 117.6(5) . . ?
C28 C29 C30 119.2(5) . . ?
N6 C30 C31 122.1(5) . . ?
N6 C30 C29 117.6(5) . . ?
C31 C30 C29 120.3(5) . . ?
C34 C31 C30 117.9(5) . . ?
C34 C31 C32 123.4(6) . . ?
C30 C31 C32 118.8(5) . . ?
C33 C32 C31 121.3(6) . . ?
C32 C33 C28 121.3(5) . . ?
C35 C34 C31 119.9(6) . . ?
C34 C35 C36 118.9(6) . . ?
N6 C36 C35 123.6(6) . . ?
N7 C37 C38 148(4) . . ?
N7B C37B C38B 148(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
C5 N1 C1 C2 0.6(10) . . . . ?
Co1 N1 C1 C2 179.8(5) . . . . ?
N1 C1 C2 C3 -0.5(12) . . . . ?
C1 C2 C3 C4 0.6(13) . . . . ?
C2 C3 C4 C5 -0.9(12) . . . . ?
C2 C3 C4 C6 179.0(8) . . . . ?
C1 N1 C5 C4 -0.9(9) . . . . ?
Co1 N1 C5 C4 179.8(5) . . . . ?
C1 N1 C5 C9 -179.0(6) . . . . ?
Co1 N1 C5 C9 1.6(7) . . . . ?
C3 C4 C5 N1 1.0(10) . . . . ?
C6 C4 C5 N1 -178.9(7) . . . . ?
C3 C4 C5 C9 179.1(7) . . . . ?
C6 C4 C5 C9 -0.8(10) . . . . ?
C3 C4 C6 C7 -177.3(10) . . . . ?
C5 C4 C6 C7 2.6(13) . . . . ?
C4 C6 C7 C8 -2.0(16) . . . . ?
C6 C7 C8 C10 -178.9(9) . . . . ?
C6 C7 C8 C9 -0.5(13) . . . . ?
C12 N2 C9 C8 -0.3(9) . . . . ?
Co1 N2 C9 C8 -176.9(5) . . . . ?
C12 N2 C9 C5 179.4(6) . . . . ?
Co1 N2 C9 C5 2.8(7) . . . . ?
C10 C8 C9 N2 0.4(10) . . . . ?
C7 C8 C9 N2 -178.1(7) . . . . ?
C10 C8 C9 C5 -179.3(6) . . . . ?
C7 C8 C9 C5 2.2(10) . . . . ?
N1 C5 C9 N2 -3.0(9) . . . . ?
C4 C5 C9 N2 178.8(6) . . . . ?
N1 C5 C9 C8 176.7(6) . . . . ?
C4 C5 C9 C8 -1.5(10) . . . . ?
C9 C8 C10 C11 -0.5(12) . . . . ?
C7 C8 C10 C11 178.0(8) . . . . ?
C8 C10 C11 C12 0.4(13) . . . . ?
C9 N2 C12 C11 0.2(10) . . . . ?
Co1 N2 C12 C11 176.2(5) . . . . ?
C10 C11 C12 N2 -0.2(12) . . . . ?
C17 N3 C13 C14 -1.2(9) . . . . ?
Co1 N3 C13 C14 163.5(5) . . . . ?
N3 C13 C14 C15 0.1(10) . . . . ?
C13 C14 C15 C16 2.0(10) . . . . ?
C14 C15 C16 C17 -2.8(9) . . . . ?
C14 C15 C16 C21 176.9(6) . . . . ?
C13 N3 C17 C16 0.3(8) . . . . ?
Co1 N3 C17 C16 -166.5(4) . . . . ?
C13 N3 C17 C18 178.9(5) . . . . ?
Co1 N3 C17 C18 12.0(6) . . . . ?
C15 C16 C17 N3 1.7(8) . . . . ?
C21 C16 C17 N3 -178.1(5) . . . . ?
C15 C16 C17 C18 -176.9(5) . . . . ?
C21 C16 C17 C18 3.4(8) . . . . ?
C24 N4 C18 C19 0.4(9) . . . . ?
Co1 N4 C18 C19 171.7(4) . . . . ?
C24 N4 C18 C17 -177.4(5) . . . . ?
Co1 N4 C18 C17 -6.1(6) . . . . ?
N3 C17 C18 N4 -3.9(7) . . . . ?
C16 C17 C18 N4 174.7(5) . . . . ?
N3 C17 C18 C19 178.2(5) . . . . ?
C16 C17 C18 C19 -3.2(8) . . . . ?
N4 C18 C19 C22 -1.1(9) . . . . ?
C17 C18 C19 C22 176.7(6) . . . . ?
N4 C18 C19 C20 -177.8(5) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C22 C19 C20 C21 -173.3(7) . . . . ?
C18 C19 C20 C21 3.1(9) . . . . ?
C19 C20 C21 C16 -3.0(10) . . . . ?
C15 C16 C21 C20 180.0(6) . . . . ?
C17 C16 C21 C20 -0.3(9) . . . . ?
C20 C19 C22 C23 177.3(7) . . . . ?
C18 C19 C22 C23 0.8(10) . . . . ?
C19 C22 C23 C24 0.1(11) . . . . ?
C18 N4 C24 C23 0.7(10) . . . . ?
Co1 N4 C24 C23 -169.0(5) . . . . ?
C22 C23 C24 N4 -0.9(12) . . . . ?
C29 N5 C25 C26 0.7(9) . . . . ?
Co1 N5 C25 C26 -169.2(5) . . . . ?
N5 C25 C26 C27 0.1(11) . . . . ?
C25 C26 C27 C28 -1.0(11) . . . . ?
C26 C27 C28 C29 1.0(10) . . . . ?
C26 C27 C28 C33 178.3(7) . . . . ?
C25 N5 C29 C28 -0.7(8) . . . . ?
Co1 N5 C29 C28 171.0(4) . . . . ?
C25 N5 C29 C30 -177.6(5) . . . . ?
Co1 N5 C29 C30 -6.0(6) . . . . ?
C27 C28 C29 N5 -0.1(8) . . . . ?
C33 C28 C29 N5 -177.6(5) . . . . ?
C27 C28 C29 C30 176.8(5) . . . . ?
C33 C28 C29 C30 -0.7(8) . . . . ?
C36 N6 C30 C31 1.4(8) . . . . ?
Co1 N6 C30 C31 -167.7(4) . . . . ?
C36 N6 C30 C29 179.7(5) . . . . ?
Co1 N6 C30 C29 10.6(6) . . . . ?
N5 C29 C30 N6 -3.0(7) . . . . ?
C28 C29 C30 N6 179.9(5) . . . . ?
N5 C29 C30 C31 175.3(5) . . . . ?
C28 C29 C30 C31 -1.7(8) . . . . ?
N6 C30 C31 C34 1.1(8) . . . . ?
C29 C30 C31 C34 -177.2(5) . . . . ?
N6 C30 C31 C32 -179.3(5) . . . . ?
C29 C30 C31 C32 2.4(8) . . . . ?
C34 C31 C32 C33 178.9(6) . . . . ?
C30 C31 C32 C33 -0.7(9) . . . . ?
C31 C32 C33 C28 -1.9(10) . . . . ?
C27 C28 C33 C32 -174.7(6) . . . . ?
C29 C28 C33 C32 2.5(9) . . . . ?
C30 C31 C34 C35 -2.8(8) . . . . ?
C32 C31 C34 C35 177.7(6) . . . . ?
C31 C34 C35 C36 2.0(9) . . . . ?
C30 N6 C36 C35 -2.3(8) . . . . ?
Co1 N6 C36 C35 165.0(4) . . . . ?
C34 C35 C36 N6 0.7(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 N7B 0.93 2.58 3.45(4) 155.8 4_645
C12 H12 N7 0.93 2.60 3.48(5) 158.3 .
C13 H13 I2 0.93 3.27 3.908(6) 128.0 6_556
C14 H14 I4 0.93 3.10 3.810(6) 134.4 4_645
C23 H23 I1 0.93 3.26 3.916(7) 129.8 .
C36 H36 I4 0.93 3.07 3.738(6) 130.3 5_666
C38 H38C I5 0.96 3.03 3.86(4) 146.5 6_556
C38B H38D I5 0.96 3.07 4.01(3) 169.1 6_556
C38B H38E I2 0.96 3.22 3.92(3) 130.8 6_556
C38B H38F I2 0.96 3.01 3.92(3) 157.8 2_664

_refine_diff_density_max         1.688
_refine_diff_density_min         -2.105
_refine_diff_density_rms         0.127

