#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:23:35 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185531 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/89/7038927.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7038927
loop_
_publ_author_name
'Naga Babu, Chatla'
'Suresh, Paladugu'
'Srinivas, Katam'
'Sathyanarayana, Arruri'
'Sampath, Natarajan'
'Prabusankar, Ganesan'
_publ_section_title
;
 Catalytically active lead(ii)-imidazolium coordination assemblies with
 diversified lead(ii) coordination geometries.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8164
_journal_page_last               8173
_journal_paper_doi               10.1039/c5dt04409j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C84 H64 Br4.75 Cl2.27 N18 O21.25 Pb6, 12.2(O), 0.5(N O3)'
_chemical_formula_sum            'C84 H64 Br4.74 Cl2.29 N18.5 O34.95 Pb6'
_chemical_formula_weight         3594.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-29
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.6333(7)
_cell_length_b                   19.2972(5)
_cell_length_c                   19.7693(5)
_cell_measurement_reflns_used    11652
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.883
_cell_measurement_theta_min      3.200
_cell_volume                     12067.9(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_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    'SIR2011 (Burla et al., 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'w\ scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33506
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.883
_diffrn_reflns_theta_min         3.200
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.905
_exptl_absorpt_correction_T_max  01235
_exptl_absorpt_correction_T_min  0.0351
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
C.W.Dwiggins Jr Acta Cryst.(1975) A31,146-148) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       Block
_exptl_crystal_F_000             6695
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.1400
_refine_diff_density_max         2.539
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         11802
_refine_ls_number_restraints     814
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0732P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8728
_reflns_number_total             11802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04409j3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038926--7038930.cif.
;
_cod_original_formula_sum        'C84 H64 Br4.74 Cl2.29 N18.50 O34.95 Pb6'
_cod_database_code               7038927
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Br6, Cl3}
{Br4, Cl4}
{Br5, Cl5}
{Br2, Cl2}
{Br1, Cl1}
{Br3, Cl6}
3. Restrained distances
 O9-O11
 2.2 with sigma of 0.02
 O5-N13 \\sim O3-N13 \\sim O2-N13
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Br6) = Uanis(Cl3)
Uanis(Br4) = Uanis(Cl4)
Uanis(Br5) = Uanis(Cl5)
Uanis(Br1) = Uanis(Cl1)
Uanis(Br2) = Uanis(Cl2)
Uanis(Br3) = Uanis(Cl6)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cl1)=0.5*(1-FVAR(2))
 Sof(Br1)=0.5*FVAR(2)
 Fixed Sof: Br2(0.415) Br3(0.325) Br4(0.25) Br5(0.8) Br6(0.255) Cl2(0.085)
 Cl3(0.18) Cl4(0.25) Cl5(0.2) Cl6(0.25) O11(0.125) O16(0.6) O20(0.35) O23(0.5)
 O27(0.15) O2(0.25) O3(0.25) O5(0.25) N13(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C12(H12A,H12B), C33(H33A,H33B), C44(H44A,H44B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43)
;
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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 0.43388(2) 0.2500 0.19106(3) 0.03968(14) Uani 1 2 d S TU P . .
Pb2 Pb 0.29762(2) 0.2500 0.37026(3) 0.03047(12) Uani 1 2 d S TU P . .
Pb3 Pb 0.40016(2) 0.2500 0.48935(3) 0.04461(16) Uani 1 2 d S TU P . .
Pb4 Pb 0.18805(2) 0.13432(2) 0.32781(2) 0.03225(10) Uani 1 1 d . U . . .
Pb5 Pb 0.14838(2) 0.2500 0.15017(3) 0.04704(16) Uani 1 2 d S TU P . .
Br1 Br 0.43725(5) 0.2500 0.04840(11) 0.0462(7) Uani 0.660(11) 2 d S TU P A 1
Br2 Br 0.39067(5) 0.2500 0.33582(10) 0.0526(5) Uani 0.83 2 d S TU P A 1
Br3 Br 0.21620(5) 0.2500 0.44433(9) 0.0385(4) Uani 0.65 2 d S TU P A 1
Br4 Br 0.11784(6) 0.2500 0.29164(12) 0.0443(5) Uani 0.5 2 d S TU P B 1
Br5 Br 0.17700(5) 0.09986(9) 0.18832(7) 0.0598(4) Uani 0.8 1 d . U . B 1
Br6 Br 0.18215(8) 0.2500 0.00649(14) 0.0506(6) Uani 0.51 2 d S TU P B 1
Cl1 Cl 0.43725(5) 0.2500 0.04840(11) 0.0462(7) Uani 0.340(11) 2 d S TU P A 2
Cl2 Cl 0.39067(5) 0.2500 0.33582(10) 0.0526(5) Uani 0.17 2 d S TU P A 2
Cl3 Cl 0.18215(8) 0.2500 0.00649(14) 0.0506(6) Uani 0.36 2 d S TU P B 2
Cl4 Cl 0.11784(6) 0.2500 0.29164(12) 0.0443(5) Uani 0.5 2 d S TU P B 2
Cl5 Cl 0.17700(5) 0.09986(9) 0.18832(7) 0.0598(4) Uani 0.2 1 d . U . B 2
Cl6 Cl 0.21620(5) 0.2500 0.44433(9) 0.0385(4) Uani 0.5 2 d S TU P A 2
O1A O 0.3782(2) 0.1745(4) 0.1741(4) 0.0486(17) Uani 1 1 d . U . . .
O1B O 0.4279(2) 0.1011(4) 0.2056(4) 0.0526(19) Uani 1 1 d . U . . .
O4A O 0.3335(2) 0.1784(4) 0.4755(4) 0.0467(16) Uani 1 1 d . U . . .
O4B O 0.3818(3) 0.1169(4) 0.5271(5) 0.064(2) Uani 1 1 d . U . . .
O6A O 0.2741(2) 0.1273(3) 0.3360(4) 0.0391(15) Uani 1 1 d . U . . .
O6B O 0.23458(19) 0.0326(3) 0.3337(3) 0.0356(14) Uani 1 1 d . U . . .
O7 O 0.1477(2) 0.0967(4) 0.4419(4) 0.055(2) Uani 1 1 d . U . . .
O8 O 0.1331(2) 0.0426(4) 0.3469(4) 0.0555(19) Uani 1 1 d . U . . .
O9 O 0.3730(3) 0.2500 0.6140(6) 0.068(3) Uani 1 2 d DS TU P A .
O10 O 0.4398(3) 0.2500 0.6168(6) 0.062(3) Uani 1 2 d S TU P A .
O11 O 0.4023(12) 0.2500 0.7114(13) 0.061(9) Uani 0.25 2 d DS TU P A .
O12 O 0.2925(3) 0.2500 0.2319(5) 0.041(2) Uani 1 2 d S TU P A .
O13 O 0.2397(3) 0.2500 0.1620(5) 0.053(3) Uani 1 2 d S TU P A .
O14 O 0.2292(3) 0.2500 0.2689(5) 0.045(2) Uani 1 2 d S TU P A .
O16 O 0.0673(6) 0.0593(11) 0.2350(12) 0.127(8) Uani 0.6 1 d . U . . .
O26 O 0.0671(3) 0.1519(7) 0.6268(6) 0.104(4) Uani 1 1 d . U . . .
O20 O 0.4054(5) -0.2500 0.2690(8) 0.062(4) Uani 0.7 2 d S TU P C 1
O21 O 0.1453(2) 0.1767(4) 0.5575(4) 0.0480(18) Uani 1 1 d . U . . .
O22 O 0.0192(5) -0.2500 0.3902(8) 0.100(5) Uani 1 2 d S TU P . .
O23 O 0.1370(5) -0.0862(9) 0.2763(10) 0.067(5) Uani 0.5 1 d . U . . .
O24 O 0.0865(5) -0.0589(9) 0.1517(7) 0.157(6) Uani 1 1 d . U . . .
O25 O 0.4675(3) 0.1568(7) 0.4561(6) 0.103(4) Uani 1 1 d . U . . .
O27 O 0.3029(15) -0.2500 0.241(2) 0.061(11) Uani 0.3 2 d S TU P D 1
N1 N -0.0464(2) -0.1879(4) 0.5579(4) 0.0332(15) Uani 1 1 d . U . . .
N2 N 0.0019(2) -0.1091(4) 0.5419(4) 0.0343(15) Uani 1 1 d . U . . .
N3 N 0.1890(2) -0.1877(4) 0.5333(4) 0.0386(17) Uani 1 1 d . U . . .
N4 N 0.2254(2) -0.0955(4) 0.5087(4) 0.0373(17) Uani 1 1 d . U . . .
N5 N 0.2652(2) -0.0964(4) 0.1746(4) 0.0347(16) Uani 1 1 d . U . . .
N6 N 0.4141(2) -0.1052(4) 0.3871(5) 0.0431(19) Uani 1 1 d . U . . .
N7 N 0.4528(2) -0.1878(4) 0.4305(5) 0.046(2) Uani 1 1 d . U . . .
N8 N 0.4048(4) 0.2500 0.6468(8) 0.067(4) Uani 1 2 d S TU P . .
N9 N 0.2330(2) -0.1875(4) 0.1403(4) 0.0337(16) Uani 1 1 d . U . . .
N10 N 0.2514(3) 0.2500 0.2264(5) 0.0205(16) Uani 1 2 d S TU P . .
C1 C -0.0721(4) -0.2500 0.5460(8) 0.039(3) Uani 1 2 d S TU P . .
H1A H -0.0963 -0.2500 0.5762 0.047 Uiso 1 2 calc RS T P . .
H1B H -0.0825 -0.2500 0.4998 0.047 Uiso 1 2 calc RS T P . .
C2 C -0.0200(3) -0.1593(5) 0.5116(5) 0.040(2) Uani 1 1 d . U . . .
H2 H -0.0176 -0.1725 0.4665 0.048 Uiso 1 1 calc R . . . .
C3 C -0.0095(3) -0.1072(5) 0.6091(5) 0.040(2) Uani 1 1 d . U . . .
H3 H 0.0016 -0.0773 0.6414 0.047 Uiso 1 1 calc R . . . .
C4 C -0.0399(3) -0.1565(5) 0.6204(6) 0.043(2) Uani 1 1 d . U . . .
H4 H -0.0532 -0.1668 0.6611 0.051 Uiso 1 1 calc R . . . .
C5 C 0.0405(4) -0.0784(7) 0.4424(6) 0.064(3) Uani 1 1 d . U . . .
H5 H 0.0250 -0.1109 0.4183 0.076 Uiso 1 1 calc R . . . .
C6 C 0.0716(4) -0.0376(6) 0.4097(6) 0.056(3) Uani 1 1 d . U . . .
H6 H 0.0759 -0.0424 0.3634 0.067 Uiso 1 1 calc R . . . .
C7 C 0.0952(3) 0.0084(5) 0.4452(5) 0.0369(18) Uani 1 1 d . U . . .
C8 C 0.0886(3) 0.0160(6) 0.5135(5) 0.045(2) Uani 1 1 d . U . . .
H8 H 0.1047 0.0474 0.5381 0.053 Uiso 1 1 calc R . . . .
C9 C 0.0581(3) -0.0231(5) 0.5453(6) 0.045(2) Uani 1 1 d . U . . .
H9 H 0.0540 -0.0181 0.5916 0.054 Uiso 1 1 calc R . . . .
C10 C 0.0338(3) -0.0691(5) 0.5098(5) 0.0364(19) Uani 1 1 d . U . . .
C11 C 0.1276(3) 0.0533(5) 0.4106(5) 0.0376(19) Uani 1 1 d . U . . .
C12 C 0.1745(4) -0.2500 0.5683(7) 0.039(3) Uani 1 2 d S TU P . .
H12A H 0.1438 -0.2500 0.5703 0.047 Uiso 1 2 calc RS T P . .
H12B H 0.1851 -0.2500 0.6143 0.047 Uiso 1 2 calc RS T P . .
C13 C 0.2230(3) -0.1503(5) 0.5483(5) 0.0364(19) Uani 1 1 d . U . . .
H13 H 0.2424 -0.1613 0.5820 0.044 Uiso 1 1 calc R . . . .
C14 C 0.1690(4) -0.1559(6) 0.4806(6) 0.054(3) Uani 1 1 d . U . . .
H14 H 0.1443 -0.1709 0.4596 0.065 Uiso 1 1 calc R . . . .
C15 C 0.1912(3) -0.0991(6) 0.4643(6) 0.051(3) Uani 1 1 d . U . . .
H15 H 0.1849 -0.0679 0.4298 0.061 Uiso 1 1 calc R . . . .
C16 C 0.2554(3) -0.0408(5) 0.5107(5) 0.0357(19) Uani 1 1 d . U . . .
C17 C 0.2407(3) 0.0274(5) 0.5009(5) 0.0355(19) Uani 1 1 d . U . . .
H17 H 0.2121 0.0368 0.4954 0.043 Uiso 1 1 calc R . . . .
C18 C 0.2706(3) 0.0796(5) 0.4999(4) 0.0348(19) Uani 1 1 d . U . . .
H18 H 0.2620 0.1248 0.4910 0.042 Uiso 1 1 calc R . . . .
C19 C 0.3125(3) 0.0668(5) 0.5118(5) 0.0358(19) Uani 1 1 d . U . . .
C20 C 0.3262(3) -0.0008(5) 0.5251(5) 0.039(2) Uani 1 1 d . U . . .
H20 H 0.3546 -0.0095 0.5342 0.047 Uiso 1 1 calc R . . . .
C21 C 0.2974(3) -0.0541(5) 0.5246(5) 0.0360(19) Uani 1 1 d . U . . .
H21 H 0.3061 -0.0992 0.5336 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3446(3) 0.1230(5) 0.5032(5) 0.043(2) Uani 1 1 d . U . . .
C23 C 0.2703(3) 0.0616(5) 0.3383(5) 0.0329(18) Uani 1 1 d . U . . .
C24 C 0.3080(3) 0.0193(5) 0.3497(5) 0.0343(18) Uani 1 1 d . U . . .
C25 C 0.3041(3) -0.0535(5) 0.3535(5) 0.0361(19) Uani 1 1 d . U . . .
H25 H 0.2778 -0.0742 0.3479 0.043 Uiso 1 1 calc R . . . .
C26 C 0.3396(3) -0.0943(5) 0.3655(5) 0.036(2) Uani 1 1 d . U . . .
H26 H 0.3369 -0.1422 0.3684 0.044 Uiso 1 1 calc R . . . .
C27 C 0.3783(3) -0.0641(5) 0.3730(5) 0.038(2) Uani 1 1 d . U . . .
C28 C 0.3836(3) 0.0076(5) 0.3665(5) 0.041(2) Uani 1 1 d . U . . .
H28 H 0.4102 0.0276 0.3710 0.049 Uiso 1 1 calc R . . . .
C29 C 0.3488(3) 0.0479(5) 0.3534(5) 0.038(2) Uani 1 1 d . U . . .
H29 H 0.3523 0.0953 0.3467 0.046 Uiso 1 1 calc R . . . .
C30 C 0.4549(4) -0.0961(7) 0.3667(9) 0.079(5) Uani 1 1 d . U . . .
H30 H 0.4648 -0.0605 0.3392 0.095 Uiso 1 1 calc R . . . .
C31 C 0.4784(4) -0.1480(6) 0.3933(8) 0.064(3) Uani 1 1 d . U . . .
H31 H 0.5072 -0.1547 0.3869 0.077 Uiso 1 1 calc R . . . .
C32 C 0.4137(3) -0.1597(5) 0.4278(6) 0.043(2) Uani 1 1 d . U . . .
H32 H 0.3901 -0.1760 0.4511 0.051 Uiso 1 1 calc R . . . .
C33 C 0.4637(5) -0.2500 0.4705(9) 0.053(4) Uani 1 2 d S TU P . .
H33A H 0.4481 -0.2500 0.5128 0.063 Uiso 1 2 calc RS T P . .
H33B H 0.4937 -0.2500 0.4809 0.063 Uiso 1 2 calc RS T P . .
C34 C 0.3910(3) 0.1146(6) 0.1890(6) 0.043(2) Uani 1 1 d . U . . .
C35 C 0.3584(3) 0.0583(5) 0.1855(5) 0.0350(19) Uani 1 1 d . U . . .
C36 C 0.3153(3) 0.0764(5) 0.1813(5) 0.0321(18) Uani 1 1 d . U . . .
H36 H 0.3073 0.1227 0.1810 0.039 Uiso 1 1 calc R . . . .
C37 C 0.2849(3) 0.0250(5) 0.1778(5) 0.0351(19) Uani 1 1 d . U . . .
H37 H 0.2564 0.0361 0.1742 0.042 Uiso 1 1 calc R . . . .
C38 C 0.2979(3) -0.0428(5) 0.1796(4) 0.0304(17) Uani 1 1 d . U . . .
C39 C 0.3399(3) -0.0622(5) 0.1852(5) 0.036(2) Uani 1 1 d . U . . .
H39 H 0.3476 -0.1087 0.1872 0.043 Uiso 1 1 calc R . . . .
C40 C 0.3697(3) -0.0116(5) 0.1879(5) 0.037(2) Uani 1 1 d . U . . .
H40 H 0.3981 -0.0237 0.1913 0.045 Uiso 1 1 calc R . . . .
C41 C 0.2688(3) -0.1528(5) 0.1361(5) 0.0330(18) Uani 1 1 d . U . . .
H41 H 0.2924 -0.1654 0.1108 0.040 Uiso 1 1 calc R . . . .
C42 C 0.2264(3) -0.0955(5) 0.2033(6) 0.044(2) Uani 1 1 d . U . . .
H42 H 0.2158 -0.0615 0.2321 0.052 Uiso 1 1 calc R . . . .
C43 C 0.2060(3) -0.1527(5) 0.1827(6) 0.042(2) Uani 1 1 d . U . . .
H43 H 0.1788 -0.1661 0.1949 0.050 Uiso 1 1 calc R . . . .
C44 C 0.2238(4) -0.2500 0.1016(7) 0.035(3) Uani 1 2 d S TU P . .
H44A H 0.2406 -0.2500 0.0606 0.043 Uiso 1 2 calc RS T P . .
H44B H 0.1942 -0.2500 0.0886 0.043 Uiso 1 2 calc RS T P . .
O2 O 0.3432(13) -0.2500 0.2032(13) 0.101(9) Uani 0.5 2 d DS TU P E 2
O3 O 0.2849(16) -0.2500 0.2696(18) 0.126(13) Uani 0.5 2 d DS TU P E 2
O5 O 0.3609(13) -0.2500 0.3064(12) 0.092(9) Uani 0.5 2 d DS TU P E 2
N13 N 0.3270(12) -0.2500 0.2647(15) 0.102(9) Uani 0.5 2 d DS TU P E 2
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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'
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
Br1 Pb1 Br2 156.64(5) . .
O1A Pb1 Br1 83.35(19) . .
O1A Pb1 Br1 83.36(19) 8_565 .
O1A Pb1 Br2 78.58(19) 8_565 .
O1A Pb1 Br2 78.58(19) . .
O1A Pb1 Cl1 83.35(19) . .
O1A Pb1 Cl1 83.36(19) 8_565 .
O1A Pb1 O1A 78.2(4) 8_565 .
Br3 Pb2 Br2 163.41(5) . .
Cl6 Pb2 Cl2 163.41(5) . .
O4A Pb2 Br2 76.58(15) 8_565 .
O4A Pb2 Br2 76.59(15) . .
O4A Pb2 Br3 89.12(15) 8_565 .
O4A Pb2 Br3 89.12(15) . .
O4A Pb2 Cl2 76.58(15) 8_565 .
O4A Pb2 Cl2 76.59(15) . .
O4A Pb2 Cl6 89.12(15) 8_565 .
O4A Pb2 Cl6 89.12(15) . .
O4A Pb2 O4A 60.5(3) . 8_565
O6A Pb2 Br2 102.82(14) 8_565 .
O6A Pb2 Br2 102.82(14) . .
O6A Pb2 Br3 83.05(15) 8_565 .
O6A Pb2 Br3 83.05(15) . .
O6A Pb2 Cl2 102.82(14) 8_565 .
O6A Pb2 Cl2 102.82(14) . .
O6A Pb2 Cl6 83.05(15) . .
O6A Pb2 Cl6 83.05(15) 8_565 .
O6A Pb2 O4A 141.5(2) 8_565 .
O6A Pb2 O4A 81.7(2) 8_565 8_565
O6A Pb2 O4A 141.5(2) . 8_565
O6A Pb2 O4A 81.7(2) . .
O6A Pb2 O6A 134.0(3) . 8_565
O6A Pb2 O12 73.76(17) . .
O6A Pb2 O12 73.76(17) 8_565 .
O12 Pb2 Br2 80.38(19) . .
O12 Pb2 Br3 116.21(19) . .
O12 Pb2 Cl2 80.38(19) . .
O12 Pb2 Cl6 116.21(19) . .
O12 Pb2 O4A 141.42(19) . .
O12 Pb2 O4A 141.42(19) . 8_565
O4A Pb3 Br2 79.07(17) . .
O4A Pb3 Br2 79.07(17) 8_565 .
O4A Pb3 Cl2 79.07(17) 8_565 .
O4A Pb3 Cl2 79.07(17) . .
O4A Pb3 O4A 66.0(3) 8_565 .
O4A Pb3 O4B 48.9(2) 8_565 8_565
O4A Pb3 O4B 48.9(2) . .
O4A Pb3 O4B 111.3(2) . 8_565
O4A Pb3 O4B 111.3(2) 8_565 .
O4A Pb3 O9 80.1(3) . .
O4A Pb3 O9 80.1(3) 8_565 .
O4B Pb3 Br2 104.51(19) 8_565 .
O4B Pb3 Br2 104.51(19) . .
O4B Pb3 Cl2 104.51(19) 8_565 .
O4B Pb3 Cl2 104.51(19) . .
O4B Pb3 O4B 139.5(4) 8_565 .
O9 Pb3 Br2 155.1(2) . .
O9 Pb3 Cl2 155.1(2) . .
O9 Pb3 O4B 70.9(2) . .
O9 Pb3 O4B 70.9(2) . 8_565
Br5 Pb4 Br4 82.13(5) . .
O6A Pb4 Br4 137.17(13) . .
O6A Pb4 Br5 99.65(15) . .
O6A Pb4 Cl5 99.65(15) . .
O6B Pb4 Br4 167.17(15) . .
O6B Pb4 Br5 86.14(15) . .
O6B Pb4 Cl5 86.14(15) . .
O6B Pb4 O6A 50.21(19) . .
O6B Pb4 O7 91.7(2) . .
O6B Pb4 O8 81.0(2) . .
O7 Pb4 Br4 92.64(19) . .
O7 Pb4 Br5 133.47(15) . .
O7 Pb4 Cl5 133.47(15) . .
O7 Pb4 O6A 114.2(2) . .
O8 Pb4 Br4 92.6(2) . .
O8 Pb4 Br5 84.03(18) . .
O8 Pb4 Cl5 84.03(18) . .
O8 Pb4 O6A 130.3(2) . .
O8 Pb4 O7 49.9(2) . .
Br4 Pb5 Br5 82.33(3) . .
Br4 Pb5 Br5 82.33(3) . 8_565
Br4 Pb5 Br6 178.44(7) . .
Br5 Pb5 Br5 135.73(6) . 8_565
Br6 Pb5 Br5 97.11(3) . 8_565
Br6 Pb5 Br5 97.11(3) . .
Cl4 Pb5 Cl3 178.44(7) . .
Pb2 Br2 Pb1 128.55(6) . .
Pb2 Br2 Pb3 82.62(5) . .
Pb3 Br2 Pb1 148.82(6) . .
Pb4 Br4 Pb4 87.47(5) 8_565 .
Pb5 Br4 Pb4 89.13(4) . 8_565
Pb5 Br4 Pb4 89.13(4) . .
Pb4 Br5 Pb5 93.01(4) . .
Pb2 Cl2 Pb3 82.62(5) . .
C34 O1A Pb1 107.4(6) . .
Pb3 O4A Pb2 98.7(2) . .
C22 O4A Pb2 151.4(7) . .
C22 O4A Pb3 100.6(6) . .
C22 O4B Pb3 90.5(6) . .
Pb2 O6A Pb4 104.9(2) . .
C23 O6A Pb2 159.1(7) . .
C23 O6A Pb4 87.5(5) . .
C23 O6B Pb4 100.7(5) . .
C11 O7 Pb4 90.4(6) . .
C11 O8 Pb4 97.3(6) . .
N8 O9 Pb3 103.6(9) . .
N10 O12 Pb2 98.2(7) . .
C2 N1 C1 124.4(10) . .
C2 N1 C4 109.3(8) . .
C4 N1 C1 125.5(10) . .
C2 N2 C3 108.5(8) . .
C2 N2 C10 124.4(9) . .
C3 N2 C10 127.0(8) . .
C13 N3 C12 126.6(9) . .
C13 N3 C14 107.5(9) . .
C14 N3 C12 125.9(9) . .
C13 N4 C15 106.9(8) . .
C13 N4 C16 128.1(8) . .
C15 N4 C16 125.0(8) . .
C41 N5 C38 123.6(8) . .
C41 N5 C42 109.1(8) . .
C42 N5 C38 127.2(8) . .
C30 N6 C27 129.0(10) . .
C32 N6 C27 123.9(9) . .
C32 N6 C30 107.0(9) . .
C31 N7 C32 107.6(9) . .
C31 N7 C33 128.3(11) . .
C32 N7 C33 124.1(11) . .
O9 N8 O10 119.0(14) . .
O9 N8 O11 119(2) . .
O10 N8 O11 122(2) . .
C41 N9 C43 108.8(8) . .
C41 N9 C44 123.9(9) . .
C43 N9 C44 127.1(9) . .
O12 N10 O13 111.0(10) . .
O14 N10 O12 125.0(11) . .
O14 N10 O13 124.0(10) . .
N1 C1 N1 109.5(10) 8 .
N1 C1 H1A 109.8 . .
N1 C1 H1A 109.8 8 .
N1 C1 H1B 109.8 8 .
N1 C1 H1B 109.8 . .
H1A C1 H1B 108.2 . .
N1 C2 H2 125.9 . .
N2 C2 N1 108.2(9) . .
N2 C2 H2 125.9 . .
N2 C3 H3 125.6 . .
C4 C3 N2 108.8(9) . .
C4 C3 H3 125.6 . .
N1 C4 H4 127.4 . .
C3 C4 N1 105.1(9) . .
C3 C4 H4 127.4 . .
C6 C5 H5 120.6 . .
C10 C5 H5 120.6 . .
C10 C5 C6 118.9(11) . .
C5 C6 H6 119.7 . .
C7 C6 C5 120.6(11) . .
C7 C6 H6 119.7 . .
C6 C7 C8 119.7(10) . .
C6 C7 C11 121.0(10) . .
C8 C7 C11 119.3(9) . .
C7 C8 H8 120.1 . .
C7 C8 C9 119.9(10) . .
C9 C8 H8 120.1 . .
C8 C9 H9 119.5 . .
C10 C9 C8 120.9(10) . .
C10 C9 H9 119.5 . .
C5 C10 N2 118.4(9) . .
C5 C10 C9 120.0(10) . .
C9 C10 N2 121.6(9) . .
O7 C11 O8 122.4(9) . .
O7 C11 C7 121.2(10) . .
O8 C11 C7 116.4(8) . .
N3 C12 N3 110.7(11) . 8
N3 C12 H12A 109.5 . .
N3 C12 H12A 109.5 8 .
N3 C12 H12B 109.5 8 .
N3 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
N3 C13 H13 124.8 . .
N4 C13 N3 110.4(9) . .
N4 C13 H13 124.8 . .
N3 C14 H14 126.0 . .
C15 C14 N3 108.0(10) . .
C15 C14 H14 126.0 . .
N4 C15 H15 126.4 . .
C14 C15 N4 107.2(10) . .
C14 C15 H15 126.4 . .
C17 C16 N4 117.9(8) . .
C21 C16 N4 120.7(8) . .
C21 C16 C17 121.3(9) . .
C16 C17 H17 121.4 . .
C18 C17 C16 117.2(9) . .
C18 C17 H17 121.4 . .
C17 C18 H18 119.1 . .
C19 C18 C17 121.8(9) . .
C19 C18 H18 119.1 . .
C18 C19 C20 120.2(9) . .
C18 C19 C22 120.4(9) . .
C20 C19 C22 119.1(9) . .
C19 C20 H20 120.4 . .
C21 C20 C19 119.3(9) . .
C21 C20 H20 120.4 . .
C16 C21 H21 120.0 . .
C20 C21 C16 120.0(9) . .
C20 C21 H21 120.0 . .
O4A C22 O4B 120.0(10) . .
O4A C22 C19 118.6(9) . .
O4B C22 C19 121.2(9) . .
O6A C23 C24 118.8(8) . .
O6B C23 O6A 121.6(9) . .
O6B C23 C24 119.6(8) . .
C25 C24 C23 119.4(8) . .
C29 C24 C23 122.5(9) . .
C29 C24 C25 118.0(9) . .
C24 C25 H25 120.0 . .
C26 C25 C24 120.0(9) . .
C26 C25 H25 120.0 . .
C25 C26 H26 119.9 . .
C27 C26 C25 120.1(9) . .
C27 C26 H26 119.9 . .
C26 C27 N6 120.1(9) . .
C26 C27 C28 121.3(9) . .
C28 C27 N6 118.6(9) . .
C27 C28 H28 120.6 . .
C29 C28 C27 118.8(9) . .
C29 C28 H28 120.6 . .
C24 C29 H29 119.2 . .
C28 C29 C24 121.6(9) . .
C28 C29 H29 119.2 . .
N6 C30 H30 126.0 . .
C31 C30 N6 108.0(11) . .
C31 C30 H30 126.0 . .
N7 C31 C30 107.8(10) . .
N7 C31 H31 126.1 . .
C30 C31 H31 126.1 . .
N6 C32 N7 109.4(9) . .
N6 C32 H32 125.3 . .
N7 C32 H32 125.3 . .
N7 C33 N7 108.5(13) . 8
N7 C33 H33A 110.0 8 .
N7 C33 H33A 110.0 . .
N7 C33 H33B 110.0 . .
N7 C33 H33B 110.0 8 .
H33A C33 H33B 108.4 . .
O1A C34 C35 115.7(9) . .
O1B C34 O1A 123.9(10) . .
O1B C34 C35 120.4(10) . .
C36 C35 C34 119.2(9) . .
C40 C35 C34 121.6(8) . .
C40 C35 C36 119.2(9) . .
C35 C36 H36 120.0 . .
C37 C36 C35 119.9(9) . .
C37 C36 H36 120.0 . .
C36 C37 H37 120.9 . .
C38 C37 C36 118.2(8) . .
C38 C37 H37 120.9 . .
C37 C38 N5 117.3(8) . .
C37 C38 C39 123.2(9) . .
C39 C38 N5 119.5(8) . .
C38 C39 H39 120.8 . .
C40 C39 C38 118.4(9) . .
C40 C39 H39 120.8 . .
C35 C40 H40 119.4 . .
C39 C40 C35 121.1(9) . .
C39 C40 H40 119.4 . .
N5 C41 H41 126.1 . .
N9 C41 N5 107.8(8) . .
N9 C41 H41 126.1 . .
N5 C42 H42 126.3 . .
C43 C42 N5 107.4(9) . .
C43 C42 H42 126.3 . .
N9 C43 H43 126.6 . .
C42 C43 N9 106.9(8) . .
C42 C43 H43 126.6 . .
N9 C44 N9 111.6(10) . 8
N9 C44 H44A 109.3 . .
N9 C44 H44A 109.3 8 .
N9 C44 H44B 109.3 . .
N9 C44 H44B 109.3 8 .
H44A C44 H44B 108.0 . .
O2 N13 O3 117(4) . .
O2 N13 O5 105(3) . .
O3 N13 O5 138(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 Br1 2.822(2) .
Pb1 Br2 3.1716(19) .
Pb1 Cl1 2.822(2) .
Pb1 O1A 2.311(7) 8_565
Pb1 O1A 2.311(7) .
Pb2 Br2 3.0212(17) .
Pb2 Br3 2.9629(17) .
Pb2 Cl2 3.0212(17) .
Pb2 Cl6 2.9629(17) .
Pb2 O4A 2.742(7) .
Pb2 O4A 2.742(7) 8_565
Pb2 O6A 2.573(6) 8_565
Pb2 O6A 2.573(6) .
Pb2 O12 2.740(10) .
Pb3 Br2 3.050(2) .
Pb3 Cl2 3.050(2) .
Pb3 O4A 2.536(7) .
Pb3 O4A 2.536(7) 8_565
Pb3 O4B 2.736(8) .
Pb3 O4B 2.736(8) 8_565
Pb3 O9 2.610(12) .
Pb4 Br4 3.2289(16) .
Pb4 Br5 2.8581(14) .
Pb4 Cl5 2.8581(14) .
Pb4 O6A 2.732(7) .
Pb4 O6B 2.457(6) .
Pb4 O7 2.692(7) .
Pb4 O8 2.509(7) .
Pb5 Br4 2.959(2) .
Pb5 Br5 3.1278(16) 8_565
Pb5 Br5 3.1278(16) .
Pb5 Br6 3.035(3) .
Pb5 Cl3 3.035(3) .
Pb5 Cl4 2.959(2) .
Br4 Pb4 3.2289(16) 8_565
O1A C34 1.258(13) .
O1B C34 1.242(12) .
O4A C22 1.253(12) .
O4B C22 1.274(13) .
O6A C23 1.275(11) .
O6B C23 1.264(11) .
O7 C11 1.221(11) .
O8 C11 1.289(12) .
O9 N8 1.197(16) .
O10 N8 1.258(16) .
O11 N8 1.28(3) .
O12 N10 1.304(12) .
O13 N10 1.325(14) .
O14 N10 1.096(13) .
N1 C1 1.467(10) .
N1 C2 1.356(12) .
N1 C4 1.393(13) .
N2 C2 1.334(12) .
N2 C3 1.377(13) .
N2 C10 1.420(11) .
N3 C12 1.461(11) .
N3 C13 1.330(12) .
N3 C14 1.366(13) .
N4 C13 1.318(12) .
N4 C15 1.395(12) .
N4 C16 1.421(12) .
N5 C38 1.465(11) .
N5 C41 1.333(12) .
N5 C42 1.352(11) .
N6 C27 1.411(11) .
N6 C30 1.363(14) .
N6 C32 1.324(13) .
N7 C31 1.336(14) .
N7 C32 1.353(12) .
N7 C33 1.479(12) .
N9 C41 1.320(11) .
N9 C43 1.372(12) .
N9 C44 1.457(10) .
C1 N1 1.467(10) 8
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C3 C4 1.371(13) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C5 C6 1.417(14) .
C5 C10 1.361(15) .
C6 H6 0.9300 .
C6 C7 1.356(14) .
C7 C8 1.372(14) .
C7 C11 1.506(13) .
C8 H8 0.9300 .
C8 C9 1.377(13) .
C9 H9 0.9300 .
C9 C10 1.368(13) .
C12 N3 1.461(11) 8
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13 0.9300 .
C14 H14 0.9300 .
C14 C15 1.341(15) .
C15 H15 0.9300 .
C16 C17 1.408(12) .
C16 C21 1.380(13) .
C17 H17 0.9300 .
C17 C18 1.382(13) .
C18 H18 0.9300 .
C18 C19 1.369(13) .
C19 C20 1.399(13) .
C19 C22 1.496(14) .
C20 H20 0.9300 .
C20 C21 1.376(13) .
C21 H21 0.9300 .
C23 C24 1.463(13) .
C24 C25 1.412(13) .
C24 C29 1.404(12) .
C25 H25 0.9300 .
C25 C26 1.392(13) .
C26 H26 0.9300 .
C26 C27 1.365(13) .
C27 C28 1.399(13) .
C28 H28 0.9300 .
C28 C29 1.374(13) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C30 C31 1.354(16) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 N7 1.479(12) 8
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.498(13) .
C35 C36 1.410(12) .
C35 C40 1.396(13) .
C36 H36 0.9300 .
C36 C37 1.384(12) .
C37 H37 0.9300 .
C37 C38 1.372(12) .
C38 C39 1.386(12) .
C39 H39 0.9300 .
C39 C40 1.358(13) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 H42 0.9300 .
C42 C43 1.341(14) .
C43 H43 0.9300 .
C44 N9 1.457(10) 8
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O2 N13 1.32(3) .
O3 N13 1.34(3) .
O5 N13 1.35(3) .
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_4
Pb1 O1A C34 O1B -3.8(14) .
Pb1 O1A C34 C35 176.3(7) .
Pb2 O4A C22 O4B 130.9(12) .
Pb2 O4A C22 C19 -53.5(19) .
Pb2 O6A C23 O6B 130.0(14) .
Pb2 O6A C23 C24 -47(2) .
Pb2 O12 N10 O13 180.000(0) .
Pb2 O12 N10 O14 0.000(1) .
Pb3 O4A C22 O4B -1.0(12) .
Pb3 O4A C22 C19 174.6(8) .
Pb3 O4B C22 O4A 0.9(11) .
Pb3 O4B C22 C19 -174.6(9) .
Pb3 O9 N8 O10 0.000(2) .
Pb3 O9 N8 O11 180.000(6) .
Pb4 O6A C23 O6B 2.7(9) .
Pb4 O6A C23 C24 -174.5(8) .
Pb4 O6B C23 O6A -3.1(11) .
Pb4 O6B C23 C24 174.2(7) .
Pb4 O7 C11 O8 1.7(11) .
Pb4 O7 C11 C7 -179.3(8) .
Pb4 O8 C11 O7 -1.9(12) .
Pb4 O8 C11 C7 179.1(7) .
O1A C34 C35 C36 -14.0(14) .
O1A C34 C35 C40 167.6(10) .
O1B C34 C35 C36 166.1(10) .
O1B C34 C35 C40 -12.3(16) .
O6A C23 C24 C25 179.0(9) .
O6A C23 C24 C29 -4.7(15) .
O6B C23 C24 C25 1.7(14) .
O6B C23 C24 C29 178.0(9) .
N2 C3 C4 N1 -0.2(11) .
N3 C14 C15 N4 -0.8(14) .
N4 C16 C17 C18 -177.1(8) .
N4 C16 C21 C20 178.7(9) .
N5 C38 C39 C40 178.2(8) .
N5 C42 C43 N9 -0.9(12) .
N6 C27 C28 C29 -179.5(9) .
N6 C30 C31 N7 -1.0(18) .
C1 N1 C2 N2 -172.6(8) .
C1 N1 C4 C3 171.6(8) .
C2 N1 C1 N1 83.3(14) 8
C2 N1 C4 C3 1.6(11) .
C2 N2 C3 C4 -1.3(11) .
C2 N2 C10 C5 5.5(15) .
C2 N2 C10 C9 -173.3(9) .
C3 N2 C2 N1 2.3(11) .
C3 N2 C10 C5 180.0(11) .
C3 N2 C10 C9 1.1(15) .
C4 N1 C1 N1 -85.3(13) 8
C4 N1 C2 N2 -2.4(11) .
C5 C6 C7 C8 -0.6(18) .
C5 C6 C7 C11 -178.4(11) .
C6 C5 C10 N2 178.5(10) .
C6 C5 C10 C9 -2.6(19) .
C6 C7 C8 C9 -0.1(16) .
C6 C7 C11 O7 177.1(10) .
C6 C7 C11 O8 -3.9(15) .
C7 C8 C9 C10 -0.6(17) .
C8 C7 C11 O7 -0.8(15) .
C8 C7 C11 O8 178.3(10) .
C8 C9 C10 N2 -179.1(9) .
C8 C9 C10 C5 2.0(17) .
C10 N2 C2 N1 177.6(8) .
C10 N2 C3 C4 -176.4(8) .
C10 C5 C6 C7 2(2) .
C11 C7 C8 C9 177.8(9) .
C12 N3 C13 N4 -176.5(9) .
C12 N3 C14 C15 177.5(10) .
C13 N3 C12 N3 -96.6(12) 8
C13 N3 C14 C15 -0.2(13) .
C13 N4 C15 C14 1.5(13) .
C13 N4 C16 C17 -138.9(10) .
C13 N4 C16 C21 38.6(15) .
C14 N3 C12 N3 86.1(14) 8
C14 N3 C13 N4 1.2(12) .
C15 N4 C13 N3 -1.6(11) .
C15 N4 C16 C17 38.6(14) .
C15 N4 C16 C21 -143.9(10) .
C16 N4 C13 N3 176.2(9) .
C16 N4 C15 C14 -176.5(10) .
C16 C17 C18 C19 -3.7(14) .
C17 C16 C21 C20 -3.9(15) .
C17 C18 C19 C20 0.3(15) .
C17 C18 C19 C22 173.5(9) .
C18 C19 C20 C21 1.5(15) .
C18 C19 C22 O4A -10.5(15) .
C18 C19 C22 O4B 165.0(10) .
C19 C20 C21 C16 0.3(15) .
C20 C19 C22 O4A 162.8(10) .
C20 C19 C22 O4B -21.7(16) .
C21 C16 C17 C18 5.5(14) .
C22 C19 C20 C21 -171.9(9) .
C23 C24 C25 C26 -178.8(9) .
C23 C24 C29 C28 177.6(9) .
C24 C25 C26 C27 -0.6(15) .
C25 C24 C29 C28 -6.0(15) .
C25 C26 C27 N6 178.2(9) .
C25 C26 C27 C28 -2.3(16) .
C26 C27 C28 C29 1.1(16) .
C27 N6 C30 C31 179.1(12) .
C27 N6 C32 N7 179.9(9) .
C27 C28 C29 C24 3.2(16) .
C29 C24 C25 C26 4.7(15) .
C30 N6 C27 C26 145.9(13) .
C30 N6 C27 C28 -33.6(18) .
C30 N6 C32 N7 -3.7(13) .
C31 N7 C32 N6 3.1(13) .
C31 N7 C33 N7 -99.1(15) 8
C32 N6 C27 C26 -38.5(15) .
C32 N6 C27 C28 142.1(11) .
C32 N6 C30 C31 2.9(17) .
C32 N7 C31 C30 -1.2(16) .
C32 N7 C33 N7 83.7(16) 8
C33 N7 C31 C30 -178.8(13) .
C33 N7 C32 N6 -179.2(10) .
C34 C35 C36 C37 179.7(9) .
C34 C35 C40 C39 179.4(9) .
C35 C36 C37 C38 1.1(14) .
C36 C35 C40 C39 1.0(15) .
C36 C37 C38 N5 -179.0(8) .
C36 C37 C38 C39 0.4(15) .
C37 C38 C39 C40 -1.2(15) .
C38 N5 C41 N9 -176.3(8) .
C38 N5 C42 C43 176.6(9) .
C38 C39 C40 C35 0.5(15) .
C40 C35 C36 C37 -1.8(15) .
C41 N5 C38 C37 136.3(10) .
C41 N5 C38 C39 -43.1(13) .
C41 N5 C42 C43 0.7(12) .
C41 N9 C43 C42 0.8(12) .
C41 N9 C44 N9 95.7(12) 8
C42 N5 C38 C37 -39.1(14) .
C42 N5 C38 C39 141.5(10) .
C42 N5 C41 N9 -0.2(11) .
C43 N9 C41 N5 -0.4(11) .
C43 N9 C44 N9 -88.9(13) 8
C44 N9 C41 N5 175.8(8) .
C44 N9 C43 C42 -175.2(9) .
