#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:31:10 +0100 (vie 25 de mar de 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004891.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_7004891
loop_
_publ_author_name
'Eisenwiener, Alexander'
'Neuburger, Markus'
'Kaden, Thomas A.'
_publ_section_title
;
 Cu(2+) and Pt(2+) complexes of pyrazole and triazole based
 dinucleating ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              218
_journal_page_last               233
_journal_paper_doi               10.1039/b612948j
_journal_year                    2007
_chemical_formula_moiety         'C11 H21 I3 N4 O2 Pt2'
_chemical_formula_sum            'C11 H21 I3 N4 O2 Pt2'
_chemical_formula_weight         1012.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-08-23
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                102.126(9)
_cell_angle_beta                 91.064(12)
_cell_angle_gamma                95.307(7)
_cell_formula_units_Z            4
_cell_length_a                   7.9171(10)
_cell_length_b                   14.8595(12)
_cell_length_c                   17.201(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1968.5(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.133
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72280
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.052
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.913
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.415
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784.000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.18
_refine_diff_density_min         -2.85
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0272
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         4375
_refine_ls_number_restraints     616
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.007952
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
3.79 0.702 2.71
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0991
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0609
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4375
_reflns_number_total             9033
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2661(5)
_oxford_structure_analysis_title '8221622 ae16_173k'
_cod_data_source_file            b612948j.txt
_cod_data_source_block           ae16_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1968.4(4)
_cod_database_code               7004891
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.67223(8) 0.37248(5) 0.18682(4) 0.0320 1.0000 Uani . . . . . .
Pt2 Pt 0.62138(8) 0.63241(5) 0.26167(4) 0.0317 1.0000 Uani . . . . . .
Pt3 Pt 0.17920(10) 0.37213(6) 0.23617(5) 0.0432 1.0000 Uani . . . . . .
Pt4 Pt 0.11944(9) 0.62965(5) 0.31423(4) 0.0376 1.0000 Uani . . . . . .
I1 I 0.68833(18) 0.27025(9) 0.04489(8) 0.0470 1.0000 Uani . . . . . .
I2 I 0.63614(15) 0.51637(8) 0.12923(7) 0.0364 1.0000 Uani . . . . . .
I3 I 0.59365(17) 0.76439(9) 0.18559(8) 0.0472 1.0000 Uani . . . . . .
I4 I 0.2242(3) 0.24034(12) 0.31051(11) 0.0737 1.0000 Uani . . . . . .
I5 I 0.13325(17) 0.48244(10) 0.36829(8) 0.0458 1.0000 Uani . . . . . .
I6 I 0.09599(18) 0.72631(11) 0.45774(8) 0.0549 1.0000 Uani . . . . . .
N1 N 0.689(2) 0.2713(10) 0.2538(11) 0.0521 1.0000 Uani D U . . . .
N2 N 0.6616(18) 0.4451(10) 0.2955(8) 0.0323 1.0000 Uani . . . . . .
N3 N 0.6348(18) 0.5354(10) 0.3215(9) 0.0338 1.0000 Uani . . . . . .
N4 N 0.628(3) 0.7091(11) 0.3806(10) 0.0566 1.0000 Uani . . . . . .
N5 N 0.213(3) 0.3021(15) 0.1194(13) 0.0753 1.0000 Uani . . . . . .
N6 N 0.1581(18) 0.4696(11) 0.1763(9) 0.0387 1.0000 Uani . . . . . .
N7 N 0.1330(19) 0.5617(11) 0.2051(8) 0.0383 1.0000 Uani . . . . . .
N8 N 0.126(2) 0.7341(12) 0.2494(12) 0.0598 1.0000 Uani D U . . . .
C1 C 0.702(3) 0.3099(14) 0.3418(13) 0.0534 1.0000 Uani . . . . . .
C2 C 0.670(2) 0.4077(12) 0.3571(12) 0.0382 1.0000 Uani . . . . . .
C3 C 0.652(2) 0.4720(10) 0.4256(10) 0.0287 1.0000 Uani . . . . . .
C4 C 0.633(2) 0.5545(11) 0.3992(10) 0.0293 1.0000 Uani . . . . . .
C5 C 0.601(2) 0.6487(12) 0.4349(12) 0.0392 1.0000 Uani . . . . . .
C6 C 0.193(2) 0.3584(13) 0.0604(11) 0.0406 1.0000 Uani . . . . . .
C7 C 0.168(2) 0.4543(14) 0.0993(11) 0.0403 1.0000 Uani . . . . . .
C8 C 0.149(2) 0.5372(13) 0.0753(11) 0.0368 1.0000 Uani . . . . . .
C9 C 0.127(2) 0.6012(13) 0.1455(10) 0.0363 1.0000 Uani . . . . . .
C10 C 0.097(2) 0.6996(12) 0.1636(13) 0.0437 1.0000 Uani . . . . . .
C41 C 0.564(3) 0.7981(14) 0.3974(15) 0.0660 1.0000 Uani . . . . . .
C42 C 0.598(4) 0.8539(15) 0.4818(17) 0.0780 1.0000 Uani . . . . . .
O41 O 0.752(4) 0.900(2) 0.4766(17) 0.1733 1.0000 Uani . . . . . .
C43 C 0.808(7) 0.953(3) 0.553(3) 0.1679 1.0000 Uani . . . . . .
C51 C 0.170(5) 0.2064(14) 0.0966(16) 0.0934 1.0000 Uani . . . . . .
C52 C 0.200(3) 0.1561(16) 0.0169(14) 0.0674 1.0000 Uani . . . . . .
O51 O 0.224(5) 0.0730(16) 0.0160(15) 0.1583 1.0000 Uani . . . . . .
C53 C 0.255(7) 0.019(3) -0.057(3) 0.1837 1.0000 Uani . . . . . .
C81 C 0.060(3) 0.8210(13) 0.2793(14) 0.0634 1.0000 Uani D U . . . .
C82 C 0.069(3) 0.8948(15) 0.2377(14) 0.0600 1.0000 Uani D U . . . .
C11 C 0.652(7) 0.1746(16) 0.220(3) 0.0518 0.378(6) Uani D U P . . .
C12 C 0.721(7) 0.105(3) 0.254(2) 0.0517 0.378(6) Uani D U P . . .
O11 O 0.658(5) 0.109(2) 0.331(2) 0.0501 0.378(6) Uani D U P . . .
C13 C 0.741(7) 0.050(3) 0.372(3) 0.0510 0.378(6) Uani D U P . . .
C110 C 0.778(4) 0.1919(17) 0.2260(19) 0.0541 0.622(6) Uani D U P . . .
C120 C 0.786(3) 0.125(2) 0.275(2) 0.0545 0.622(6) Uani D U P . . .
O110 O 0.616(3) 0.0899(15) 0.2842(16) 0.0551 0.622(6) Uani D U P . . .
C130 C 0.617(5) 0.030(2) 0.339(2) 0.0579 0.622(6) Uani D U P . . .
O81 O 0.092(6) 0.904(4) 0.1581(19) 0.0603 0.264(9) Uani D U P . . .
C83 C 0.254(8) 0.948(6) 0.146(6) 0.0598 0.264(9) Uani D U P . . .
O810 O 0.241(3) 0.9124(14) 0.2292(17) 0.0818 0.736(9) Uani D U P . . .
C830 C 0.279(5) 0.969(2) 0.173(2) 0.0835 0.736(9) Uani D U P . . .
H11 H 0.8137 0.3045 0.3621 0.0675 1.0000 Uiso . . . . . .
H12 H 0.6193 0.2762 0.3677 0.0675 1.0000 Uiso . . . . . .
H31 H 0.6521 0.4630 0.4792 0.0338 1.0000 Uiso . . . . . .
H51 H 0.6754 0.6711 0.4809 0.0424 1.0000 Uiso . . . . . .
H52 H 0.4850 0.6487 0.4507 0.0424 1.0000 Uiso . . . . . .
H61 H 0.2935 0.3588 0.0298 0.0500 1.0000 Uiso . . . . . .
H62 H 0.0968 0.3323 0.0258 0.0500 1.0000 Uiso . . . . . .
H81 H 0.1500 0.5477 0.0221 0.0461 1.0000 Uiso . . . . . .
H101 H 0.1735 0.7337 0.1352 0.0493 1.0000 Uiso . . . . . .
H102 H -0.0181 0.7062 0.1485 0.0493 1.0000 Uiso . . . . . .
H1 H 0.5744 0.2432 0.2480 0.0627 1.0000 Uiso . . . . . .
H111 H 0.6891 0.1654 0.1662 0.0624 0.3781 Uiso . . . . . .
H112 H 0.5309 0.1621 0.2194 0.0624 0.3781 Uiso . . . . . .
H121 H 0.8425 0.1160 0.2576 0.0623 0.3781 Uiso . . . . . .
H122 H 0.6876 0.0452 0.2212 0.0623 0.3781 Uiso . . . . . .
H131 H 0.6957 0.0543 0.4242 0.0629 0.3781 Uiso . . . . . .
H132 H 0.8603 0.0691 0.3773 0.0629 0.3781 Uiso . . . . . .
H133 H 0.7216 -0.0125 0.3426 0.0629 0.3781 Uiso . . . . . .
H1101 H 0.8931 0.2140 0.2180 0.0655 0.6219 Uiso . . . . . .
H1102 H 0.7252 0.1601 0.1758 0.0655 0.6219 Uiso . . . . . .
H1201 H 0.8380 0.1539 0.3260 0.0664 0.6219 Uiso . . . . . .
H1202 H 0.8493 0.0758 0.2499 0.0664 0.6219 Uiso . . . . . .
H1301 H 0.5022 0.0057 0.3460 0.0712 0.6219 Uiso . . . . . .
H1302 H 0.6650 0.0639 0.3897 0.0712 0.6219 Uiso . . . . . .
H1303 H 0.6828 -0.0203 0.3191 0.0712 0.6219 Uiso . . . . . .
H2 H 0.7479 0.7268 0.3894 0.0706 1.0000 Uiso . . . . . .
H411 H 0.6152 0.8337 0.3618 0.0800 1.0000 Uiso . . . . . .
H412 H 0.4436 0.7889 0.3872 0.0800 1.0000 Uiso . . . . . .
H421 H 0.5136 0.8959 0.4968 0.0891 1.0000 Uiso . . . . . .
H422 H 0.6024 0.8143 0.5192 0.0891 1.0000 Uiso . . . . . .
H431 H 0.9166 0.9856 0.5498 0.1940 1.0000 Uiso . . . . . .
H432 H 0.7274 0.9964 0.5722 0.1940 1.0000 Uiso . . . . . .
H433 H 0.8163 0.9124 0.5897 0.1940 1.0000 Uiso . . . . . .
H3 H 0.3347 0.3030 0.1211 0.0948 1.0000 Uiso . . . . . .
H511 H 0.2312 0.1788 0.1326 0.1127 1.0000 Uiso . . . . . .
H512 H 0.0502 0.1962 0.1041 0.1127 1.0000 Uiso . . . . . .
H521 H 0.2979 0.1859 -0.0026 0.0811 1.0000 Uiso . . . . . .
H522 H 0.1025 0.1570 -0.0172 0.0811 1.0000 Uiso . . . . . .
H531 H 0.2719 -0.0419 -0.0508 0.2371 1.0000 Uiso . . . . . .
H532 H 0.3554 0.0460 -0.0774 0.2371 1.0000 Uiso . . . . . .
H533 H 0.1603 0.0169 -0.0930 0.2371 1.0000 Uiso . . . . . .
H4 H 0.2456 0.7532 0.2520 0.0722 1.0000 Uiso . . . . . .
H811 H 0.1182 0.8458 0.3298 0.0770 1.0000 Uiso . . . . . .
H812 H -0.0580 0.8065 0.2871 0.0770 1.0000 Uiso . . . . . .
H821 H 0.1592 0.9369 0.2663 0.0734 1.0000 Uiso . . . . . .
H822 H -0.0376 0.9200 0.2491 0.0734 1.0000 Uiso . . . . . .
H831 H 0.2614 0.9517 0.0912 0.0734 0.2636 Uiso . . . . . .
H832 H 0.2675 1.0091 0.1789 0.0734 0.2636 Uiso . . . . . .
H833 H 0.3413 0.9129 0.1599 0.0734 0.2636 Uiso . . . . . .
H8301 H 0.3994 0.9789 0.1695 0.1055 0.7364 Uiso . . . . . .
H8302 H 0.2332 1.0271 0.1904 0.1055 0.7364 Uiso . . . . . .
H8303 H 0.2287 0.9384 0.1221 0.1055 0.7364 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 . Pt1 . I2 . 91.38(5) yes
I1 . Pt1 . N1 . 99.2(4) yes
I2 . Pt1 . N1 . 169.2(4) yes
I1 . Pt1 . N2 . 177.7(4) yes
I2 . Pt1 . N2 . 90.9(4) yes
N1 . Pt1 . N2 . 78.5(6) yes
I2 . Pt2 . I3 . 90.21(5) yes
I2 . Pt2 . N3 . 91.5(4) yes
I3 . Pt2 . N3 . 177.6(4) yes
I2 . Pt2 . N4 . 169.3(4) yes
I3 . Pt2 . N4 . 100.0(4) yes
N3 . Pt2 . N4 . 78.4(6) yes
I4 . Pt3 . I5 . 90.56(6) yes
I4 . Pt3 . N5 . 99.4(5) yes
I5 . Pt3 . N5 . 170.0(5) yes
I4 . Pt3 . N6 . 176.4(4) yes
I5 . Pt3 . N6 . 91.9(4) yes
N5 . Pt3 . N6 . 78.1(7) yes
I5 . Pt4 . I6 . 90.58(5) yes
I5 . Pt4 . N7 . 91.8(5) yes
I6 . Pt4 . N7 . 177.5(5) yes
I5 . Pt4 . N8 . 168.5(5) yes
I6 . Pt4 . N8 . 100.5(5) yes
N7 . Pt4 . N8 . 77.2(7) yes
Pt1 . I2 . Pt2 . 97.64(5) yes
Pt3 . I5 . Pt4 . 97.68(5) yes
Pt1 . N1 . C1 . 113.2(11) yes
Pt1 . N1 . C11 . 122(2) yes
C1 . N1 . C11 . 123(3) yes
Pt1 . N1 . C110 . 121.3(15) yes
C1 . N1 . C110 . 116.0(19) yes
C11 . N1 . C110 . 41(2) yes
Pt1 . N1 . H1 . 100.3 no
C1 . N1 . H1 . 100.3 no
C11 . N1 . H1 . 59.3 no
C110 . N1 . H1 . 100.3 no
Pt1 . N2 . N3 . 130.0(11) yes
Pt1 . N2 . C2 . 121.8(12) yes
N3 . N2 . C2 . 108.0(15) yes
N2 . N3 . Pt2 . 129.6(11) yes
N2 . N3 . C4 . 109.4(13) yes
Pt2 . N3 . C4 . 120.7(12) yes
Pt2 . N4 . C5 . 110.7(11) yes
Pt2 . N4 . C41 . 119.6(14) yes
C5 . N4 . C41 . 119.7(18) yes
Pt2 . N4 . H2 . 100.6 no
C5 . N4 . H2 . 100.6 no
C41 . N4 . H2 . 100.6 no
Pt3 . N5 . C6 . 113.5(14) yes
Pt3 . N5 . C51 . 120.3(18) yes
C6 . N5 . C51 . 118(2) yes
Pt3 . N5 . H3 . 99.3 no
C6 . N5 . H3 . 99.3 no
C51 . N5 . H3 . 99.3 no
Pt3 . N6 . N7 . 128.5(11) yes
Pt3 . N6 . C7 . 122.2(14) yes
N7 . N6 . C7 . 109.3(16) yes
N6 . N7 . Pt4 . 129.8(11) yes
N6 . N7 . C9 . 108.0(14) yes
Pt4 . N7 . C9 . 122.2(13) yes
Pt4 . N8 . C10 . 113.7(12) yes
Pt4 . N8 . C81 . 122.1(14) yes
C10 . N8 . C81 . 114.0(17) yes
Pt4 . N8 . H4 . 100.7 no
C10 . N8 . H4 . 100.7 no
C81 . N8 . H4 . 100.7 no
N1 . C1 . C2 . 109.1(15) yes
N1 . C1 . H11 . 109.6 no
C2 . C1 . H11 . 109.6 no
N1 . C1 . H12 . 109.6 no
C2 . C1 . H12 . 109.6 no
H11 . C1 . H12 . 109.5 no
C1 . C2 . N2 . 116.6(17) yes
C1 . C2 . C3 . 132.9(18) yes
N2 . C2 . C3 . 110.4(16) yes
C2 . C3 . C4 . 104.3(15) yes
C2 . C3 . H31 . 127.9 no
C4 . C3 . H31 . 127.9 no
C3 . C4 . N3 . 107.8(14) yes
C3 . C4 . C5 . 136.8(16) yes
N3 . C4 . C5 . 115.1(16) yes
C4 . C5 . N4 . 111.7(15) yes
C4 . C5 . H51 . 108.9 no
N4 . C5 . H51 . 108.9 no
C4 . C5 . H52 . 108.9 no
N4 . C5 . H52 . 108.9 no
H51 . C5 . H52 . 109.5 no
N5 . C6 . C7 . 110.8(17) yes
N5 . C6 . H61 . 109.1 no
C7 . C6 . H61 . 109.1 no
N5 . C6 . H62 . 109.1 no
C7 . C6 . H62 . 109.1 no
H61 . C6 . H62 . 109.5 no
C6 . C7 . N6 . 115.2(18) yes
C6 . C7 . C8 . 136.7(18) yes
N6 . C7 . C8 . 108.1(17) yes
C7 . C8 . C9 . 104.9(16) yes
C7 . C8 . H81 . 127.5 no
C9 . C8 . H81 . 127.5 no
C8 . C9 . N7 . 109.7(16) yes
C8 . C9 . C10 . 133.9(18) yes
N7 . C9 . C10 . 116.4(16) yes
C9 . C10 . N8 . 107.6(16) yes
C9 . C10 . H101 . 109.9 no
N8 . C10 . H101 . 109.9 no
C9 . C10 . H102 . 109.9 no
N8 . C10 . H102 . 109.9 no
H101 . C10 . H102 . 109.5 no
N4 . C41 . C42 . 116(2) yes
N4 . C41 . H411 . 107.9 no
C42 . C41 . H411 . 107.9 no
N4 . C41 . H412 . 107.9 no
C42 . C41 . H412 . 107.9 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . O41 . 102(2) yes
C41 . C42 . H421 . 111.3 no
O41 . C42 . H421 . 111.3 no
C41 . C42 . H422 . 111.3 no
O41 . C42 . H422 . 111.3 no
H421 . C42 . H422 . 109.5 no
C42 . O41 . C43 . 109(3) yes
O41 . C43 . H431 . 109.5 no
O41 . C43 . H432 . 109.4 no
H431 . C43 . H432 . 109.5 no
O41 . C43 . H433 . 109.5 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
N5 . C51 . C52 . 121(2) yes
N5 . C51 . H511 . 106.5 no
C52 . C51 . H511 . 106.5 no
N5 . C51 . H512 . 106.5 no
C52 . C51 . H512 . 106.5 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . O51 . 112(2) yes
C51 . C52 . H521 . 108.9 no
O51 . C52 . H521 . 108.9 no
C51 . C52 . H522 . 108.9 no
O51 . C52 . H522 . 108.9 no
H521 . C52 . H522 . 109.5 no
C52 . O51 . C53 . 116(3) yes
O51 . C53 . H531 . 109.5 no
O51 . C53 . H532 . 109.5 no
H531 . C53 . H532 . 109.5 no
O51 . C53 . H533 . 109.5 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
N8 . C81 . C82 . 123.4(19) yes
N8 . C81 . H811 . 105.9 no
C82 . C81 . H811 . 105.9 no
N8 . C81 . H812 . 105.9 no
C82 . C81 . H812 . 105.9 no
H811 . C81 . H812 . 109.5 no
C81 . C82 . O81 . 136(3) yes
C81 . C82 . O810 . 102.7(18) yes
O81 . C82 . O810 . 73(2) yes
C81 . C82 . H821 . 102.5 no
O81 . C82 . H821 . 102.5 no
O810 . C82 . H821 . 44.0 no
C81 . C82 . H822 . 102.5 no
O81 . C82 . H822 . 102.5 no
O810 . C82 . H822 . 147.1 no
H821 . C82 . H822 . 109.5 no
N1 . C11 . C12 . 122(4) yes
N1 . C11 . H111 . 106.3 no
C12 . C11 . H111 . 106.3 no
N1 . C11 . H112 . 106.3 no
C12 . C11 . H112 . 106.3 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . O11 . 109(4) yes
C11 . C12 . H121 . 109.5 no
O11 . C12 . H121 . 109.5 no
C11 . C12 . H122 . 109.5 no
O11 . C12 . H122 . 109.5 no
H121 . C12 . H122 . 109.5 no
C12 . O11 . C13 . 111(3) yes
O11 . C13 . H131 . 109.5 no
O11 . C13 . H132 . 109.5 no
H131 . C13 . H132 . 109.5 no
O11 . C13 . H133 . 109.5 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N1 . C110 . C120 . 118(2) yes
N1 . C110 . H1101 . 107.2 no
C120 . C110 . H1101 . 107.2 no
N1 . C110 . H1102 . 107.2 no
C120 . C110 . H1102 . 107.2 no
H1101 . C110 . H1102 . 109.5 no
C110 . C120 . O110 . 107(3) yes
C110 . C120 . H1201 . 110.1 no
O110 . C120 . H1201 . 110.1 no
C110 . C120 . H1202 . 110.1 no
O110 . C120 . H1202 . 110.1 no
H1201 . C120 . H1202 . 109.5 no
C120 . O110 . C130 . 109(2) yes
O110 . C130 . H1301 . 109.5 no
O110 . C130 . H1302 . 109.5 no
H1301 . C130 . H1302 . 109.5 no
O110 . C130 . H1303 . 109.5 no
H1301 . C130 . H1303 . 109.5 no
H1302 . C130 . H1303 . 109.5 no
C82 . O81 . C83 . 114(5) yes
O81 . C83 . H831 . 109.5 no
O81 . C83 . H832 . 109.5 no
H831 . C83 . H832 . 109.5 no
O81 . C83 . H833 . 109.5 no
H831 . C83 . H833 . 109.5 no
H832 . C83 . H833 . 109.5 no
C82 . O810 . C830 . 113(2) yes
O810 . C830 . H8301 . 109.5 no
O810 . C830 . H8302 . 109.5 no
H8301 . C830 . H8302 . 109.5 no
O810 . C830 . H8303 . 109.5 no
H8301 . C830 . H8303 . 109.5 no
H8302 . C830 . H8303 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . I1 . 2.6026(15) yes
Pt1 . I2 . 2.5743(13) yes
Pt1 . N1 . 2.090(17) yes
Pt1 . N2 . 1.960(15) yes
Pt2 . I2 . 2.5639(14) yes
Pt2 . I3 . 2.5989(14) yes
Pt2 . N3 . 1.948(14) yes
Pt2 . N4 . 2.119(18) yes
Pt3 . I4 . 2.6002(18) yes
Pt3 . I5 . 2.5611(16) yes
Pt3 . N5 . 2.09(2) yes
Pt3 . N6 . 1.963(16) yes
Pt4 . I5 . 2.5605(16) yes
Pt4 . I6 . 2.6015(16) yes
Pt4 . N7 . 1.946(14) yes
Pt4 . N8 . 2.091(18) yes
N1 . C1 . 1.50(3) yes
N1 . C11 . 1.433(18) yes
N1 . C110 . 1.430(16) yes
N1 . H1 . 0.960 no
N2 . N3 . 1.360(19) yes
N2 . C2 . 1.30(2) yes
N3 . C4 . 1.31(2) yes
N4 . C5 . 1.43(3) yes
N4 . C41 . 1.43(3) yes
N4 . H2 . 0.960 no
N5 . C6 . 1.46(2) yes
N5 . C51 . 1.40(3) yes
N5 . H3 . 0.960 no
N6 . N7 . 1.39(2) yes
N6 . C7 . 1.30(2) yes
N7 . C9 . 1.29(2) yes
N8 . C10 . 1.46(3) yes
N8 . C81 . 1.433(16) yes
N8 . H4 . 0.960 no
C1 . C2 . 1.47(2) yes
C1 . H11 . 0.960 no
C1 . H12 . 0.960 no
C2 . C3 . 1.37(2) yes
C3 . C4 . 1.41(2) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.45(2) yes
C5 . H51 . 0.960 no
C5 . H52 . 0.960 no
C6 . C7 . 1.48(3) yes
C6 . H61 . 0.960 no
C6 . H62 . 0.960 no
C7 . C8 . 1.40(3) yes
C8 . C9 . 1.40(3) yes
C8 . H81 . 0.960 no
C9 . C10 . 1.47(2) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C41 . C42 . 1.52(4) yes
C41 . H411 . 0.960 no
C41 . H412 . 0.960 no
C42 . O41 . 1.35(4) yes
C42 . H421 . 0.960 no
C42 . H422 . 0.960 no
O41 . C43 . 1.43(5) yes
C43 . H431 . 0.960 no
C43 . H432 . 0.960 no
C43 . H433 . 0.960 no
C51 . C52 . 1.45(3) yes
C51 . H511 . 0.960 no
C51 . H512 . 0.960 no
C52 . O51 . 1.26(3) yes
C52 . H521 . 0.960 no
C52 . H522 . 0.960 no
O51 . C53 . 1.38(5) yes
C53 . H531 . 0.960 no
C53 . H532 . 0.960 no
C53 . H533 . 0.960 no
C81 . C82 . 1.428(16) yes
C81 . H811 . 0.960 no
C81 . H812 . 0.960 no
C82 . O81 . 1.417(18) yes
C82 . O810 . 1.38(3) yes
C82 . H821 . 0.960 no
C82 . H822 . 0.960 no
C11 . C12 . 1.433(18) yes
C11 . H111 . 0.960 no
C11 . H112 . 0.960 no
C12 . O11 . 1.422(18) yes
C12 . H121 . 0.960 no
C12 . H122 . 0.960 no
O11 . C13 . 1.425(18) yes
C13 . H131 . 0.960 no
C13 . H132 . 0.960 no
C13 . H133 . 0.960 no
C110 . C120 . 1.437(17) yes
C110 . H1101 . 0.960 no
C110 . H1102 . 0.960 no
C120 . O110 . 1.420(17) yes
C120 . H1201 . 0.960 no
C120 . H1202 . 0.960 no
O110 . C130 . 1.431(17) yes
C130 . H1301 . 0.960 no
C130 . H1302 . 0.960 no
C130 . H1303 . 0.960 no
O81 . C83 . 1.422(18) yes
C83 . H831 . 0.960 no
C83 . H832 . 0.960 no
C83 . H833 . 0.960 no
O810 . C830 . 1.421(17) yes
C830 . H8301 . 0.960 no
C830 . H8302 . 0.960 no
C830 . H8303 . 0.960 no
