#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:44:22 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127461.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_7127461
loop_
_publ_author_name
'Inoue, Ryo'
'Kondo, Riki'
'Morisaki, Yasuhiro'
_publ_section_title
;
 Experimental and theoretical studies on circularly polarized
 phosphorescence of a [2.2]paracyclophane-based platinum(ii) complex.
;
_journal_issue                   98
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15438
_journal_page_last               15441
_journal_paper_doi               10.1039/d0cc06205g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '0.53(C80 N4 O4 Pt2), 0.5(O)'
_chemical_formula_sum            'C80 H86 N4 O4 Pt2'
_chemical_formula_weight         1557.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2020-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.3919(17)
_cell_angle_gamma                90
_cell_formula_units_Z            15
_cell_length_a                   21.7528(3)
_cell_length_b                   51.3282(5)
_cell_length_c                   22.4375(3)
_cell_measurement_reflns_used    82265
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.7380
_cell_measurement_theta_min      2.3570
_cell_volume                     22993.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50   54.99    --  -30.00  45.00   0.00  360
  2  ω   -120.00  60.00   0.50   54.99    --  -30.00  45.00  90.00  360
  3  ω   -120.00  60.00   0.50   54.99    --  -30.00  45.00 180.00  360
  4  ω   -120.00 -60.00   0.50   54.99    --  -30.00  45.00 270.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189254000
_diffrn_orient_matrix_UB_12      0.0003699000
_diffrn_orient_matrix_UB_13      -0.0340387000
_diffrn_orient_matrix_UB_21      0.0035643000
_diffrn_orient_matrix_UB_22      0.0137342000
_diffrn_orient_matrix_UB_23      0.0003920000
_diffrn_orient_matrix_UB_31      0.0298494000
_diffrn_orient_matrix_UB_32      -0.0014167000
_diffrn_orient_matrix_UB_33      -0.0053498000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            218948
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         2.381
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       needle
_exptl_crystal_F_000             11730
_exptl_crystal_preparation       xylene/meoh
_exptl_crystal_recrystallization_method xylene/meoh
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.406(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3242
_refine_ls_number_reflns         105599
_refine_ls_number_restraints     329
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1269P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.798
_reflns_number_gt                61766
_reflns_number_total             105599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06205g2.cif
_cod_data_source_block           20200808kon
_cod_depositor_comments          'Adding full bibliography for 7127461.cif.'
_cod_original_cell_volume        22993.1(6)
_cod_database_code               7127461
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C80H86N4O4Pt2
_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.
;
_shelx_estimated_absorpt_t_max   0.802
_shelx_estimated_absorpt_t_min   0.655
_reflns_odcompleteness_completeness 92.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.93
_olex2_refinement_description
;
1. Restrained distances
 C63-C2L
 1.52 with sigma of 0.02
 C113-C2L
 1.52 with sigma of 0.02
 C349-C2L
 1.52 with sigma of 0.02
 C63-C349
 2.52 with sigma of 0.02
 C63-C113
 2.52 with sigma of 0.02
 C349-C113
 2.52 with sigma of 0.02
2. Rigid bond restraints
 C996, C995, C921, C923, C922, N57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2S, C997, C2U, C2Y
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2S, C997, C2Y, C2U, C923
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1J, C7, C12, C19, C3, C1Z, O23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2T, C985, C986, C2V
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2M, C2D, C31, C0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C274, C2Z, C2P, C868
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C972, O26, C973
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C146, C716, C492, N266, C282, C960
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C950, C951, C952, C953, C954, C873, C956, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C996 \\sim C923 \\sim C995 \\sim N57 \\sim C921 \\sim C922: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C2S \\sim C997 \\sim C2U \\sim C2Y: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C2S \\sim C997 \\sim C2Y \\sim C2U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C1J \\sim C1Z \\sim C3 \\sim C19 \\sim C7 \\sim C12 \\sim O23: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C2T \\sim C985 \\sim C986 \\sim C2V: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C2M \\sim C2D \\sim C0AA \\sim C31: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C2Z \\sim C274 \\sim C2P \\sim C868: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O26 \\sim C973 \\sim C972: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C146 \\sim C960 \\sim C492 \\sim C282 \\sim N266 \\sim C716: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C956 \\sim C954 \\sim C953 \\sim C952 \\sim C951 \\sim C23 \\sim C873 \\sim
C950: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Fixed Sof: O121(0.75)
;
_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.082
_oxdiff_exptl_absorpt_empirical_full_min 0.756
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
Pt1 Pt 0.57079(2) 0.42131(2) 0.58446(2) 0.06010(13) Uani 1 1 d . . . . .
Pt2 Pt 0.36824(3) -0.02968(2) 0.85128(3) 0.06646(14) Uani 1 1 d . . . . .
Pt3 Pt 0.56656(3) 0.29786(2) 0.62830(3) 0.06881(15) Uani 1 1 d . . . . .
Pt4 Pt 0.04034(3) -0.02412(2) 0.63738(3) 0.06765(15) Uani 1 1 d . . . . .
Pt5 Pt 0.35965(3) 0.17824(2) 0.83617(3) 0.07164(16) Uani 1 1 d . . . . .
Pt6 Pt 0.40375(3) 0.09573(2) 0.84564(3) 0.06938(15) Uani 1 1 d . . . . .
Pt7 Pt 1.41176(3) 0.30107(2) 0.83684(3) 0.07447(16) Uani 1 1 d . . . . .
Pt8 Pt 0.99691(3) -0.14652(2) 0.59283(3) 0.06971(15) Uani 1 1 d . . . . .
N67 N 0.2887(6) -0.0486(3) 0.8600(7) 0.077(3) Uani 1 1 d . . . . .
N68 N 0.1089(5) -0.0104(3) 0.7241(6) 0.075(3) Uani 1 1 d . . . . .
C89 C 0.1511(8) 0.0046(4) 0.5276(7) 0.084(5) Uani 1 1 d . . . . .
C146 C 0.3064(10) -0.0572(4) 0.6524(8) 0.093(4) Uani 1 1 d . U . . .
C175 C 0.1439(7) 0.0026(3) 0.8350(7) 0.073(4) Uani 1 1 d . . . . .
C232 C 0.1607(6) 0.0032(3) 0.7173(6) 0.061(3) Uani 1 1 d . . . . .
N266 N 0.3199(7) -0.0458(2) 0.7601(6) 0.074(3) Uani 1 1 d . U . . .
C281 C -0.0172(7) -0.0412(3) 0.6749(7) 0.071(4) Uani 1 1 d . . . . .
C282 C 0.2200(9) -0.0703(4) 0.6909(8) 0.092(4) Uani 1 1 d . U . . .
C283 C 0.1041(9) -0.0080(3) 0.5458(8) 0.085(5) Uani 1 1 d . . . . .
C336 C 0.1959(7) 0.0175(3) 0.8308(7) 0.068(4) Uani 1 1 d . . . . .
C377 C 0.2087(7) 0.0165(3) 0.7726(6) 0.064(3) Uani 1 1 d . . . . .
N392 N 0.1082(6) -0.0081(2) 0.6087(6) 0.071(3) Uani 1 1 d . . . . .
C408 C 0.2374(8) 0.0348(3) 0.8878(6) 0.070(4) Uani 1 1 d . . . . .
C427 C 0.1643(6) 0.0029(3) 0.6564(6) 0.062(3) Uani 1 1 d . . . . .
C472 C 0.2159(8) 0.0139(3) 0.6411(7) 0.069(4) Uani 1 1 d . . . . .
C492 C 0.2597(8) -0.0579(3) 0.7486(8) 0.078(4) Uani 1 1 d . U . . .
C607 C 0.1852(8) -0.0717(3) 0.8076(11) 0.097(6) Uani 1 1 d . . . . .
C646 C 0.2085(8) 0.0156(3) 0.5767(9) 0.081(4) Uani 1 1 d . . . . .
C666 C 0.1741(10) -0.0755(4) 0.8659(11) 0.103(6) Uani 1 1 d . . . . .
C687 C 0.1008(7) -0.0104(3) 0.7803(7) 0.071(4) Uani 1 1 d . . . . .
C694 C 0.2413(9) -0.0590(3) 0.8029(8) 0.081(4) Uani 1 1 d . . . . .
C716 C 0.3368(8) -0.0452(3) 0.7106(8) 0.077(4) Uani 1 1 d . U . . .
C742 C 0.2221(11) -0.0642(4) 0.9199(12) 0.108(6) Uani 1 1 d . . . . .
C796 C 0.2813(11) -0.0506(4) 0.9167(9) 0.097(5) Uani 1 1 d . . . . .
C801 C -0.0535(7) -0.0506(3) 0.7000(7) 0.071(4) Uani 1 1 d . . . . .
C816 C 0.4558(6) 0.2688(3) 0.6426(7) 0.063(3) Uani 1 1 d . . . . .
N9 N 0.6140(7) 0.4377(2) 0.6751(6) 0.071(3) Uani 1 1 d . . . . .
N10 N 1.3935(6) 0.3172(2) 0.7490(6) 0.071(3) Uani 1 1 d . . . . .
N12 N 1.5008(6) 0.3164(2) 0.8497(6) 0.076(3) Uani 1 1 d . . . . .
C805 C -0.1839(6) -0.1009(3) 0.5950(6) 0.056(3) Uani 1 1 d . . . . .
C809 C -0.1804(6) -0.0755(3) 0.5826(6) 0.057(3) Uani 1 1 d . . . . .
C846 C 0.8206(6) 0.3835(2) 0.6154(6) 0.055(3) Uani 1 1 d . . . . .
C825 C 0.5759(7) 0.3499(2) 0.4237(7) 0.060(3) Uani 1 1 d . . . . .
N19 N 0.4897(5) 0.4384(2) 0.5915(5) 0.058(3) Uani 1 1 d . . . . .
C843 C 0.6502(6) 0.4035(3) 0.5851(6) 0.061(3) Uani 1 1 d . . . . .
C829 C 0.3874(8) 0.3393(3) 0.3492(6) 0.072(4) Uani 1 1 d . . . . .
C806 C -0.2279(6) -0.1100(3) 0.6221(7) 0.060(3) Uani 1 1 d . . . . .
C855 C 1.4431(7) 0.3288(3) 0.7413(7) 0.067(3) Uani 1 1 d . . . . .
C840 C 0.3767(6) 0.4502(3) 0.5560(7) 0.068(4) Uani 1 1 d . . . . .
C835 C 0.5712(7) 0.4502(3) 0.6948(7) 0.062(3) Uani 1 1 d . . . . .
C810 C -0.1989(7) -0.0285(3) 0.6076(7) 0.068(3) Uani 1 1 d . . . . .
N33 N 0.5675(6) 0.2810(2) 0.7137(6) 0.068(3) Uani 1 1 d . . . . .
C847 C 0.7391(6) 0.3486(3) 0.5710(6) 0.061(3) Uani 1 1 d . . . . .
C837 C 0.4491(6) 0.4634(3) 0.6558(7) 0.065(3) Uani 1 1 d . . . . .
N41 N 0.4726(6) 0.2809(2) 0.5954(6) 0.073(3) Uani 1 1 d . . . . .
C831 C 0.4030(8) 0.3716(3) 0.2788(7) 0.074(4) Uani 1 1 d . . . . .
C838 C 0.3865(6) 0.4636(3) 0.6100(6) 0.060(3) Uani 1 1 d . . . . .
C824 C 0.5486(7) 0.3263(3) 0.4275(7) 0.065(3) Uani 1 1 d . . . . .
C833 C 0.4494(7) 0.3788(3) 0.3948(7) 0.069(4) Uani 1 1 d . . . . .
C817 C 0.5093(7) 0.2685(3) 0.7076(7) 0.067(4) Uani 1 1 d . . . . .
C807 C -0.2731(6) -0.0666(3) 0.6078(6) 0.056(3) Uani 1 1 d . . . . .
C845 C 0.7549(7) 0.3750(3) 0.5881(7) 0.063(3) Uani 1 1 d . . . . .
C842 C 0.7014(7) 0.4460(3) 0.7753(6) 0.074(4) Uani 1 1 d . . . . .
C808 C -0.2199(6) -0.0571(3) 0.5945(6) 0.055(3) Uani 1 1 d . . . . .
C828 C 0.4204(7) 0.3562(3) 0.4022(7) 0.065(3) Uani 1 1 d . . . . .
C811 C -0.2132(7) -0.1339(3) 0.6644(8) 0.072(4) Uani 1 1 d . . . . .
C832 C 0.4478(8) 0.3864(3) 0.3324(7) 0.075(4) Uani 1 1 d . . . . .
C827 C 0.5083(7) 0.3213(3) 0.3136(8) 0.073(4) Uani 1 1 d . . . . .
C826 C 0.5058(8) 0.3133(3) 0.3701(7) 0.068(3) Uani 1 1 d . . . . .
C844 C 0.6992(7) 0.3919(3) 0.5874(6) 0.063(3) Uani 1 1 d . . . . .
C852 C 0.9020(7) 0.3538(3) 0.7538(8) 0.074(4) Uani 1 1 d . . . . .
C836 C 0.5007(6) 0.4516(3) 0.6478(6) 0.056(3) Uani 1 1 d . . . . .
C818 C 0.3950(8) 0.2570(3) 0.6261(7) 0.072(4) Uani 1 1 d . . . . .
C848 C 0.7888(8) 0.3309(3) 0.5801(7) 0.072(4) Uani 1 1 d . . . . .
C802 C -0.0989(7) -0.0601(3) 0.7222(6) 0.067(4) Uani 1 1 d . . . . .
C841 C 0.6619(7) 0.4609(3) 0.7958(7) 0.076(4) Uani 1 1 d . . . . .
C813 C 0.2857(11) 0.0538(3) 0.5954(10) 0.100(6) Uani 1 1 d . . . . .
C853 C 0.7795(7) 0.3020(3) 0.5887(7) 0.074(4) Uani 1 1 d . . . . .
C856 C 1.5650(7) 0.3422(3) 0.8048(7) 0.071(4) Uani 1 1 d . . . . .
C820 C 0.6210(8) 0.2668(3) 0.8202(8) 0.084(5) Uani 1 1 d . . . . .
C834 C 0.6778(8) 0.4337(3) 0.7149(9) 0.080(4) Uani 1 1 d . . . . .
C823 C 0.5528(7) 0.3176(3) 0.4896(7) 0.067(4) Uani 1 1 d . . . . .
C812 C 0.2634(9) 0.0287(4) 0.5624(7) 0.084(5) Uani 1 1 d . . . . .
C821 C 0.3667(7) 0.2684(3) 0.5158(8) 0.077(4) Uani 1 1 d . . . . .
C804 C -0.1518(7) -0.0459(3) 0.7236(6) 0.060(3) Uani 1 1 d . . . . .
C839 C 0.3272(6) 0.4759(3) 0.6241(7) 0.073(4) Uani 1 1 d . . . . .
C803 C -0.0999(7) -0.0871(3) 0.7370(6) 0.069(4) Uani 1 1 d . . . . .
C849 C 0.8429(8) 0.4065(3) 0.6569(8) 0.076(4) Uani 1 1 d . . . . .
C850 C 0.8501(8) 0.4005(3) 0.7296(8) 0.079(4) Uani 1 1 d . . . . .
C814 C 0.4076(8) -0.0171(3) 0.9381(8) 0.080(4) Uani 1 1 d . . . . .
C857 C 1.6198(9) 0.3418(3) 0.8657(8) 0.086(5) Uani 1 1 d . . . . .
C854 C 1.5069(8) 0.3292(3) 0.8000(7) 0.074(4) Uani 1 1 d . . . . .
C851 C 0.7862(7) 0.3583(3) 0.7282(6) 0.072(4) Uani 1 1 d . . . . .
C819 C 0.6218(7) 0.2806(3) 0.7709(7) 0.074(4) Uani 1 1 d . . . . .
C822 C 0.6580(9) 0.3124(3) 0.6682(8) 0.081(4) Uani 1 1 d . . . . .
C815 C 0.4315(7) -0.0076(3) 0.9954(7) 0.066(3) Uani 1 1 d . . . . .
C830 C 0.3768(8) 0.3496(3) 0.2884(7) 0.080(4) Uani 1 1 d . . . . .
C861 C -0.1925(7) -0.0817(3) 0.7660(6) 0.072(4) Uani 1 1 d . . . . .
C858 C 0.2575(12) 0.0211(4) 0.9514(9) 0.113(7) Uani 1 1 d . . . . .
C862 C -0.1954(8) -0.0552(3) 0.7505(7) 0.072(4) Uani 1 1 d . . . . .
C859 C -0.1738(9) -0.0214(4) 0.6811(7) 0.087(5) Uani 1 1 d . . . . .
C860 C -0.1496(7) -0.0985(3) 0.7513(7) 0.069(4) Uani 1 1 d . . . . .
O1 O -0.3163(4) -0.04754(18) 0.6138(5) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.5349(6) 0.3571(2) 0.2524(5) 0.083(3) Uani 1 1 d . . . . .
O3 O 0.3557(5) 0.0304(2) 0.7602(5) 0.075(3) Uani 1 1 d . . . . .
O5 O 0.5864(6) 0.3656(2) 0.6731(7) 0.104(4) Uani 1 1 d . . . . .
O6 O 0.8991(5) 0.32233(17) 0.5932(5) 0.069(2) Uani 1 1 d . . . . .
N7 N 0.3222(6) 0.1081(2) 0.7658(6) 0.068(3) Uani 1 1 d . . . . .
N8 N 0.3463(7) 0.1111(2) 0.8904(7) 0.075(3) Uani 1 1 d . . . . .
O9 O -0.2356(5) -0.0944(2) 0.7885(5) 0.081(3) Uani 1 1 d . . . . .
C874 C -0.1357(6) -0.0727(3) 0.4260(6) 0.058(3) Uani 1 1 d . . . . .
O12 O 0.9651(5) 0.3671(2) 0.7743(5) 0.084(3) Uani 1 1 d . . . . .
O14 O 0.3395(6) 0.3320(2) 0.2372(5) 0.094(3) Uani 1 1 d . . . . .
C895 C 0.5358(8) 0.3461(3) 0.3086(8) 0.072(4) Uani 1 1 d . . . . .
C881 C 0.5112(8) -0.0072(3) 1.1086(7) 0.078(5) Uani 1 1 d . . . . .
N21 N 0.3902(6) 0.16447(19) 0.7664(6) 0.069(3) Uani 1 1 d . . . . .
C894 C 0.5653(7) 0.3607(3) 0.3648(7) 0.070(4) Uani 1 1 d . . . . .
C876 C 0.4428(6) 0.0308(3) 1.0597(6) 0.061(3) Uani 1 1 d . . . . .
C928 C 0.1748(9) 0.2418(3) 0.6808(8) 0.082(4) Uani 1 1 d . . . . .
C941 C 0.5826(9) 0.0245(4) 0.8597(8) 0.085(5) Uani 1 1 d . . . . .
C937 C 0.5487(8) -0.0299(3) 0.7348(9) 0.084(4) Uani 1 1 d . . . . .
C929 C 0.1006(7) 0.2110(3) 0.7097(9) 0.087(5) Uani 1 1 d . . . . .
C870 C -0.1011(6) -0.0511(3) 0.4344(6) 0.059(3) Uani 1 1 d . . . . .
C871 C -0.1039(7) -0.0382(3) 0.3758(8) 0.069(4) Uani 1 1 d . . . . .
C916 C 1.2029(7) 0.2720(3) 0.8087(8) 0.071(4) Uani 1 1 d . . . . .
C945 C 0.4949(8) -0.0088(3) 0.8332(7) 0.070(4) Uani 1 1 d . . . . .
C944 C 0.5808(10) 0.0621(3) 0.7372(10) 0.091(5) Uani 1 1 d . . . . .
C879 C 0.5119(10) 0.0300(5) 1.1702(8) 0.098(6) Uani 1 1 d . . . . .
C938 C 0.5874(7) -0.0108(3) 0.7963(7) 0.065(3) Uani 1 1 d . . . . .
C902 C 0.3389(8) 0.5063(4) 0.6298(11) 0.105(6) Uani 1 1 d . . . . .
C887 C 0.3510(8) 0.2568(3) 0.5629(8) 0.078(4) Uani 1 1 d . . . . .
C921 C 0.4868(8) 0.1515(2) 0.8523(9) 0.074(3) Uani 1 1 d . U . . .
C903 C 0.2612(9) 0.4718(4) 0.5681(8) 0.094(5) Uani 1 1 d . . . . .
N57 N 0.4513(7) 0.1610(2) 0.8915(7) 0.078(3) Uani 1 1 d . U . . .
C913 C 1.0237(7) 0.3502(4) 0.7976(9) 0.090(5) Uani 1 1 d . . . . .
C932 C 0.2376(10) 0.1301(3) 0.8707(9) 0.088(5) Uani 1 1 d . . . . .
C885 C 0.5054(7) 0.2541(3) 0.7580(7) 0.065(3) Uani 1 1 d . . . . .
C919 C 1.6865(8) 0.3571(5) 0.8717(9) 0.102(6) Uani 1 1 d . . . . .
C943 C 0.6369(9) 0.0362(3) 0.8547(8) 0.078(4) Uani 1 1 d . . . . .
C891 C 0.5577(7) 0.3106(4) 0.5448(11) 0.098(6) Uani 1 1 d . . . . .
C898 C 0.4858(7) 0.3937(3) 0.4490(7) 0.068(4) Uani 1 1 d . . . . .
C935 C 0.5208(8) 0.0149(3) 0.6807(8) 0.079(4) Uani 1 1 d . . . . .
C905 C 0.6823(9) 0.4731(4) 0.8656(7) 0.090(5) Uani 1 1 d . . . . .
C880 C 0.5337(10) 0.0058(3) 1.1684(8) 0.083(5) Uani 1 1 d . . . . .
C917 C 1.1458(9) 0.2848(3) 0.7693(8) 0.078(4) Uani 1 1 d . . . . .
C924 C 0.4740(10) 0.1443(3) 0.7427(12) 0.102(7) Uani 1 1 d . . . . .
C888 C 0.2762(8) 0.2443(3) 0.5430(8) 0.081(4) Uani 1 1 d . . . . .
C904 C 0.5944(6) 0.4612(3) 0.7560(6) 0.063(3) Uani 1 1 d . . . . .
C914 C 1.3209(8) 0.2875(3) 0.8197(9) 0.082(4) Uani 1 1 d . . . . .
C939 C 0.4850(8) 0.0325(3) 0.7054(9) 0.078(4) Uani 1 1 d . . . . .
C875 C 0.4579(7) 0.0050(3) 1.0549(6) 0.064(3) Uani 1 1 d . . . . .
C886 C 0.4307(7) 0.2818(3) 0.5343(7) 0.078(4) Uani 1 1 d . . . . .
C918 C 1.1402(8) 0.3035(3) 0.7168(9) 0.089(5) Uani 1 1 d . . . . .
C934 C 0.4731(9) 0.0801(3) 0.9244(10) 0.087(5) Uani 1 1 d . . . . .
C863 C -0.2754(7) -0.0917(3) 0.6201(7) 0.067(4) Uani 1 1 d . . . . .
C923 C 0.5805(9) 0.1434(3) 0.9503(12) 0.101(5) Uani 1 1 d . U . . .
C877 C 0.4733(8) 0.0462(4) 1.1161(7) 0.081(4) Uani 1 1 d . . . . .
C893 C 0.4522(7) 0.2948(3) 0.3688(8) 0.077(4) Uani 1 1 d . . . . .
C872 C -0.0452(8) -0.0206(4) 0.3769(8) 0.089(5) Uani 1 1 d . . . . .
C927 C 0.1664(7) 0.2186(3) 0.7063(8) 0.077(4) Uani 1 1 d . . . . .
C890 C 0.2861(9) 0.2180(3) 0.5718(11) 0.104(6) Uani 1 1 d . . . . .
C910 C 0.8481(7) 0.3704(3) 0.7404(7) 0.075(4) Uani 1 1 d . . . . .
C900 C 0.4266(6) 0.4383(3) 0.5462(7) 0.076(4) Uani 1 1 d . . . . .
C912 C 0.8536(6) 0.3408(3) 0.5943(7) 0.060(3) Uani 1 1 d . . . . .
C869 C -0.0227(9) -0.0356(3) 0.5498(9) 0.084(5) Uani 1 1 d . . . . .
C878 C 0.4724(12) 0.0754(4) 1.1093(9) 0.102(6) Uani 1 1 d . . . . .
C933 C 0.2576(11) 0.1308(4) 0.9432(12) 0.103(6) Uani 1 1 d . . . . .
C926 C 0.2736(9) 0.1927(3) 0.7751(9) 0.081(4) Uani 1 1 d . . . . .
C940 C 0.5548(6) 0.0013(3) 0.8300(6) 0.057(3) Uani 1 1 d . . . . .
C936 C 0.5045(10) -0.0144(3) 0.6800(8) 0.082(5) Uani 1 1 d . . . . .
C925 C 0.2244(7) 0.2032(3) 0.7443(8) 0.073(4) Uani 1 1 d . . . . .
C911 C 0.8709(6) 0.3667(3) 0.6122(7) 0.063(3) Uani 1 1 d . . . . .
C865 C -0.3700(8) -0.0562(3) 0.6320(9) 0.080(4) Uani 1 1 d . . . . .
C867 C -0.1300(8) -0.1181(3) 0.5945(8) 0.072(4) Uani 1 1 d . . . . .
C899 C 0.5225(8) 0.4056(4) 0.5000(8) 0.086(5) Uani 1 1 d . . . . .
C915 C 1.2647(8) 0.2817(3) 0.8108(8) 0.071(4) Uani 1 1 d . . . . .
C942 C 0.5109(9) 0.0556(3) 0.7328(10) 0.087(5) Uani 1 1 d . . . . .
C907 C 0.7767(7) 0.3335(3) 0.7124(6) 0.067(4) Uani 1 1 d . . . . .
C868 C 0.0653(10) -0.0716(4) 0.8527(10) 0.098(5) Uiso 1 1 d . U . . .
O121 O 0.0607(8) -0.0923(3) 0.6804(10) 0.107(5) Uani 0.75 1 d . . P . .
C922 C 0.5516(8) 0.1437(3) 0.8843(11) 0.093(4) Uani 1 1 d . U . . .
C873 C 0.0149(8) -0.0381(4) 0.3764(8) 0.092(4) Uani 1 1 d . U . . .
C892 C 0.7090(7) 0.3227(3) 0.6892(8) 0.076(4) Uani 1 1 d . . . . .
C896 C 0.4971(8) 0.4032(3) 0.3257(8) 0.079(4) Uani 1 1 d . . . . .
C884 C 0.5607(8) 0.2522(3) 0.8167(8) 0.077(4) Uani 1 1 d . . . . .
C909 C 0.8956(7) 0.3287(3) 0.7374(7) 0.072(4) Uani 1 1 d . . . . .
C931 C 0.2708(8) 0.1192(2) 0.7765(8) 0.072(4) Uani 1 1 d . . . . .
C920 C 0.4493(8) 0.1531(2) 0.7855(8) 0.068(4) Uani 1 1 d . . . . .
C908 C 0.8309(7) 0.3185(4) 0.7083(7) 0.081(5) Uani 1 1 d . . . . .
C930 C 0.2872(9) 0.1207(3) 0.8496(10) 0.084(5) Uani 1 1 d . . . . .
C883 C 0.5512(9) -0.0281(3) 1.0947(7) 0.085(4) Uani 1 1 d . . . . .
C889 C 0.2428(9) 0.2654(4) 0.5671(10) 0.097(5) Uani 1 1 d . . . . .
C897 C 0.5016(11) 0.3408(4) 0.1919(9) 0.102(6) Uani 1 1 d . . . . .
C864 C -0.2727(10) -0.0776(4) 0.8154(10) 0.102(6) Uani 1 1 d . . . . .
C906 C 0.6444(11) 0.4606(5) 0.9045(8) 0.116(7) Uani 1 1 d . . . . .
C866 C -0.1636(7) -0.1266(3) 0.7408(8) 0.072(4) Uani 1 1 d . . . . .
C901 C 0.3238(9) 0.4637(4) 0.6861(9) 0.091(5) Uani 1 1 d . . . . .
O1AA O 0.6037(7) 0.0069(2) 0.6444(7) 0.107(4) Uani 1 1 d . . . . .
N5 N 1.0857(6) -0.1662(3) 0.6027(6) 0.075(3) Uani 1 1 d . . . . .
N6 N 1.0228(6) -0.1648(3) 0.6808(6) 0.077(3) Uani 1 1 d . . . . .
C952 C -0.0305(8) -0.1049(3) 0.4033(8) 0.081(4) Uani 1 1 d . U . . .
O2AA O 0.5468(8) 0.0444(3) 1.2311(5) 0.114(4) Uani 1 1 d . . . . .
C102 C 1.1975(7) 0.2472(3) 0.8354(8) 0.071(4) Uani 1 1 d . . . . .
C951 C -0.0759(9) -0.1112(3) 0.3437(8) 0.079(3) Uani 1 1 d . U . . .
C964 C 0.2441(9) -0.1092(3) 0.5764(8) 0.085(5) Uani 1 1 d . . . . .
C947 C -0.1872(7) -0.0686(3) 0.3103(7) 0.066(3) Uani 1 1 d . . . . .
O0AA O -0.0378(6) -0.0601(3) 0.2489(6) 0.103(4) Uani 1 1 d . . . . .
C946 C -0.1490(7) -0.0451(3) 0.3178(8) 0.073(4) Uani 1 1 d . . . . .
C957 C -0.0584(7) -0.0415(3) 0.4943(7) 0.070(4) Uani 1 1 d . . . . .
C948 C -0.1743(7) -0.0836(3) 0.3647(8) 0.072(4) Uani 1 1 d . . . . .
C978 C 0.4530(7) 0.0805(3) 0.7986(8) 0.068(4) Uani 1 1 d . . . . .
C103 C 0.5975(9) -0.0168(3) 1.0585(10) 0.092(5) Uani 1 1 d . . . . .
O23 O 0.6893(8) 0.0087(3) 1.1727(8) 0.122(5) Uani 1 1 d . U . . .
C101 C 1.3629(8) 0.3591(3) 0.5718(8) 0.081(4) Uani 1 1 d . . . . .
C1 C 1.1388(8) 0.2371(3) 0.8259(8) 0.076(4) Uani 1 1 d . . . . .
O26 O 0.7305(6) 0.0319(3) 0.8329(8) 0.109(4) Uani 1 1 d . U . . .
C100 C 0.5706(8) 0.3904(3) 0.3555(7) 0.073(4) Uani 1 1 d . . . . .
C987 C 0.1204(8) 0.2588(3) 0.6541(8) 0.078(4) Uani 1 1 d . . . . .
C970 C 0.5775(8) 0.0247(3) 0.6733(9) 0.081(4) Uani 1 1 d . . . . .
C2 C 1.3744(8) 0.3424(3) 0.6353(7) 0.073(4) Uani 1 1 d . . . . .
C3 C 0.6076(10) 0.0112(3) 1.0669(10) 0.091(4) Uani 1 1 d . U . . .
C989 C 0.0457(10) 0.2263(3) 0.6732(13) 0.120(8) Uani 1 1 d . . . . .
C953 C 0.0049(7) -0.0834(4) 0.4122(9) 0.085(4) Uani 1 1 d . U . . .
C4 C 1.3303(9) 0.3180(3) 0.6992(9) 0.086(5) Uani 1 1 d . . . . .
C105 C 1.1126(9) -0.1654(4) 0.5593(8) 0.087(5) Uani 1 1 d . . . . .
C104 C 0.9878(8) -0.1643(4) 0.7196(8) 0.085(5) Uani 1 1 d . . . . .
C977 C 0.4802(8) 0.0702(3) 0.7676(9) 0.077(4) Uani 1 1 d . . . . .
C5 C 1.1772(7) -0.1907(3) 0.6714(8) 0.075(4) Uani 1 1 d . . . . .
C6 C 0.9740(8) -0.1199(3) 0.4620(8) 0.078(4) Uani 1 1 d . . . . .
C983 C 0.3663(11) 0.1123(3) 0.9548(10) 0.097(6) Uani 1 1 d . . . . .
C968 C 0.6063(8) 0.0476(3) 0.7019(10) 0.083(5) Uani 1 1 d . . . . .
C7 C 0.5789(9) 0.0646(3) 1.0884(9) 0.086(4) Uani 1 1 d . U . . .
C8 C 1.1161(7) -0.1785(3) 0.6567(8) 0.072(4) Uani 1 1 d . . . . .
C979 C 0.3162(9) 0.1067(3) 0.7064(10) 0.089(5) Uani 1 1 d . . . . .
C9 C 0.4869(9) 0.2381(4) 1.0497(8) 0.089(5) Uani 1 1 d . . . . .
C971 C 0.6489(9) -0.0028(3) 0.8008(8) 0.083(4) Uani 1 1 d . . . . .
C10 C 1.3193(7) 0.3310(3) 0.6414(7) 0.071(4) Uani 1 1 d . . . . .
C11 C 0.3593(10) 0.2124(4) 1.0678(11) 0.100(6) Uani 1 1 d . . . . .
C976 C 0.6473(10) 0.0657(3) 0.8631(11) 0.102(6) Uani 1 1 d . . . . .
C960 C 0.2440(9) -0.0700(4) 0.6443(8) 0.093(4) Uani 1 1 d . U . . .
C949 C -0.1885(8) -0.1126(3) 0.3561(7) 0.072(4) Uani 1 1 d . . . . .
C950 C -0.1385(9) -0.1279(3) 0.3329(7) 0.078(4) Uani 1 1 d . U . . .
C954 C -0.0029(7) -0.0658(4) 0.3638(9) 0.085(4) Uani 1 1 d . U . . .
C984 C 0.3236(15) 0.1232(4) 0.9824(13) 0.126(8) Uani 1 1 d . . . . .
C975 C 0.6202(10) 0.0787(4) 0.7889(13) 0.113(7) Uani 1 1 d . . . . .
C12 C 0.5550(8) 0.0545(3) 1.0233(8) 0.078(4) Uani 1 1 d . U . . .
C13 C 0.3075(11) 0.3431(3) 0.1742(8) 0.094(5) Uani 1 1 d . . . . .
C14 C 1.0820(8) 0.2531(3) 0.8036(12) 0.101(6) Uani 1 1 d . . . . .
C15 C 0.9826(7) -0.1311(3) 0.5134(8) 0.074(4) Uani 1 1 d . . . . .
C16 C 0.3478(9) 0.1920(3) 0.9085(9) 0.084(5) Uani 1 1 d . . . . .
C17 C 0.3861(8) 0.3116(3) 0.3656(8) 0.077(4) Uani 1 1 d . . . . .
C18 C 1.4389(8) 0.2847(3) 0.9204(10) 0.094(6) Uani 1 1 d . . . . .
C19 C 0.5669(8) 0.0279(3) 1.0146(8) 0.078(4) Uani 1 1 d . U . . .
C990 C 0.1323(10) 0.2080(4) 0.8311(10) 0.098(5) Uani 1 1 d . . . . .
C1A C 1.0657(10) -0.1908(4) 0.7996(9) 0.100(6) Uani 1 1 d . . . . .
C1B C 1.0840(7) -0.1783(3) 0.7069(8) 0.075(4) Uani 1 1 d . . . . .
C999 C 0.5659(8) 0.2348(3) 0.8749(8) 0.084(5) Uani 1 1 d . . . . .
C1C C 0.4824(13) 0.1949(4) 1.1068(9) 0.117(7) Uani 1 1 d . . . . .
C1D C 0.9663(7) 0.3311(3) 0.6117(9) 0.082(5) Uani 1 1 d . . . . .
C1E C 0.8148(8) 0.2936(3) 0.6617(9) 0.086(5) Uani 1 1 d . . . . .
C1F C 0.6673(11) 0.5015(4) 0.8556(12) 0.140(10) Uani 1 1 d . . . . .
C1G C 1.7224(14) 0.3388(7) 0.8444(17) 0.169(12) Uani 1 1 d . . . . .
C991 C 0.0979(10) 0.1938(3) 0.7619(13) 0.112(7) Uani 1 1 d . . . . .
C988 C 0.0542(8) 0.2491(4) 0.6419(9) 0.085(5) Uani 1 1 d . . . . .
C1H C 0.3401(9) 0.2201(3) 1.0039(9) 0.088(5) Uani 1 1 d . . . . .
C1I C 0.4962(11) 0.2243(4) 0.8623(10) 0.106(6) Uani 1 1 d . . . . .
C1J C 0.6284(8) 0.0491(4) 1.1369(9) 0.085(4) Uani 1 1 d . U . . .
C995 C 0.4760(10) 0.1595(3) 0.9557(9) 0.090(4) Uani 1 1 d . U . . .
C1K C 1.6148(9) 0.3293(4) 0.9174(10) 0.098(5) Uani 1 1 d . . . . .
C981 C 0.2138(9) 0.1291(3) 0.7283(11) 0.093(5) Uani 1 1 d . . . . .
C1L C 1.1024(10) -0.1915(4) 0.7618(9) 0.100(6) Uani 1 1 d . . . . .
C1M C 0.3433(9) 0.2040(3) 0.9553(11) 0.096(5) Uani 1 1 d . . . . .
C998 C 0.6018(10) 0.2475(5) 0.9391(9) 0.115(7) Uani 1 1 d . . . . .
C1N C 0.6082(11) 0.2102(4) 0.8660(12) 0.127(8) Uani 1 1 d . . . . .
C966 C 0.2432(13) 0.0313(7) 0.4874(13) 0.178(15) Uani 1 1 d . . . . .
C1O C 1.4518(10) 0.2754(4) 0.9737(9) 0.105(6) Uani 1 1 d . . . . .
C967 C 0.3249(11) 0.0067(5) 0.5857(11) 0.125(8) Uani 1 1 d . . . . .
C1P C 0.4930(9) 0.2263(4) 1.1050(9) 0.096(5) Uani 1 1 d . . . . .
C961 C 0.2074(11) -0.0850(4) 0.5773(9) 0.124(9) Uani 1 1 d . . . . .
C972 C 0.6736(8) 0.0216(3) 0.8302(11) 0.095(5) Uani 1 1 d . U . . .
C992 C 0.3536(9) 0.1680(3) 0.7024(10) 0.089(5) Uani 1 1 d . . . . .
C956 C -0.0400(8) -0.0756(4) 0.2967(9) 0.085(4) Uani 1 1 d . U . . .
C1Q C 1.4680(10) 0.2636(5) 1.0376(11) 0.121(8) Uani 1 1 d . . . . .
C1R C 1.4381(6) 0.3414(3) 0.6840(7) 0.065(3) Uani 1 1 d . . . . .
C1S C 0.5359(15) 0.0851(4) 1.1044(11) 0.130(9) Uani 1 1 d . . . . .
C958 C 0.1927(10) 0.0586(4) 0.8836(9) 0.104(6) Uani 1 1 d . . . . .
C1T C 1.0817(8) 0.2760(3) 0.7705(10) 0.088(5) Uani 1 1 d . . . . .
C1U C 1.1383(9) 0.2877(3) 0.6524(10) 0.094(5) Uani 1 1 d . . . . .
C997 C 0.6566(11) 0.1358(4) 0.9903(12) 0.118(6) Uani 1 1 d . U . . .
C1V C 0.2386(11) 0.2406(5) 0.4661(9) 0.118(7) Uani 1 1 d . . . . .
C980 C 0.2084(10) 0.1270(4) 0.6671(12) 0.100(6) Uani 1 1 d . . . . .
C959 C -0.0841(8) -0.1293(3) 0.5899(8) 0.082(4) Uani 1 1 d . . . . .
C985 C 0.2156(15) 0.1385(4) 0.9788(15) 0.135(7) Uani 1 1 d . U . . .
C962 C 0.1854(16) -0.0672(4) 0.5243(10) 0.141(10) Uani 1 1 d . . . . .
C1W C 0.4627(14) 0.1350(6) 0.6237(13) 0.138(9) Uani 1 1 d . . . . .
C993 C 0.3791(11) 0.1596(3) 0.6540(9) 0.101(6) Uani 1 1 d . . . . .
C1X C 0.5107(9) 0.0682(3) 0.9732(9) 0.084(5) Uani 1 1 d . . . . .
C982 C 0.2544(11) 0.1147(3) 0.6520(9) 0.098(6) Uani 1 1 d . . . . .
C1Y C 0.7592(11) 0.4689(5) 0.9037(10) 0.127(8) Uani 1 1 d . . . . .
C994 C 0.4360(10) 0.1477(4) 0.6725(10) 0.103(6) Uani 1 1 d . . . . .
C1Z C 0.6406(10) 0.0231(4) 1.1226(10) 0.100(5) Uani 1 1 d . U . . .
C986 C 0.2043(19) 0.1195(6) 1.0124(19) 0.185(12) Uani 1 1 d . U . . .
C20 C 1.5536(9) 0.3170(4) 0.9073(9) 0.092(5) Uani 1 1 d . . . . .
C996 C 0.5447(11) 0.1520(3) 0.9933(11) 0.113(5) Uani 1 1 d . U . . .
C963 C 0.1331(11) -0.0961(5) 0.5740(11) 0.123(8) Uani 1 1 d . . . . .
C973 C 0.7741(14) 0.0141(6) 0.816(2) 0.180(13) Uani 1 1 d . U . . .
C21 C 0.3996(15) 0.1892(4) 1.0912(12) 0.128(8) Uani 1 1 d . . . . .
O4AA O -0.2293(5) -0.0788(2) 0.2533(5) 0.078(3) Uani 1 1 d . . . . .
O8 O 0.0027(6) 0.2673(2) 0.6117(7) 0.104(4) Uani 1 1 d . . . . .
O3AA O 0.5114(7) 0.2286(3) 1.2159(5) 0.109(4) Uani 1 1 d . . . . .
O10 O 0.3260(9) 0.2744(3) 1.1381(7) 0.127(5) Uani 1 1 d . . . . .
O11 O 1.0247(7) 0.2424(3) 0.8009(8) 0.118(5) Uani 1 1 d . . . . .
C22 C 1.3178(9) 0.3831(3) 0.5718(10) 0.095(6) Uani 1 1 d . . . . .
C23 C -0.0765(8) -0.0971(3) 0.2884(8) 0.079(4) Uani 1 1 d . U . . .
C24 C 1.3207(10) 0.3402(4) 0.5078(8) 0.098(5) Uani 1 1 d . . . . .
C25 C 1.2062(8) -0.1893(4) 0.6296(10) 0.092(5) Uani 1 1 d . . . . .
C26 C 0.4773(11) 0.2680(3) 1.1506(8) 0.101(6) Uani 1 1 d . . . . .
C27 C 0.3252(8) 0.2475(3) 0.9878(9) 0.089(5) Uani 1 1 d . . . . .
C28 C 1.4276(8) 0.3694(3) 0.5668(8) 0.081(4) Uani 1 1 d . . . . .
C29 C 1.3413(12) 0.2939(4) 1.0257(10) 0.108(6) Uani 1 1 d . . . . .
C2A C -0.2434(12) -0.0609(4) 0.1961(10) 0.114(7) Uani 1 1 d . . . . .
C2B C 1.1736(8) -0.1761(4) 0.5703(8) 0.088(5) Uani 1 1 d . . . . .
C2C C 0.3268(10) 0.2655(4) 1.0359(8) 0.095(5) Uani 1 1 d . . . . .
C2D C 1.2780(10) -0.2035(4) 0.6461(12) 0.109(5) Uani 1 1 d . U . . .
C2E C 0.3516(11) 0.2293(6) 1.1126(10) 0.126(9) Uani 1 1 d . . . . .
C2F C 1.4604(9) 0.2777(4) 1.0890(8) 0.089(5) Uani 1 1 d . . . . .
C2G C 1.4162(14) 0.3017(4) 1.0698(10) 0.128(8) Uani 1 1 d . . . . .
C2H C 0.3343(10) 0.2562(4) 1.0946(11) 0.100(6) Uani 1 1 d . . . . .
C2I C 1.0069(11) -0.1775(4) 0.7746(10) 0.108(7) Uani 1 1 d . . . . .
C2J C 0.4960(12) 0.2414(4) 1.1578(8) 0.106(6) Uani 1 1 d . . . . .
C2K C 0.6616(11) 0.0198(4) 0.6348(13) 0.125(8) Uani 1 1 d . . . . .
C2L C 1.0919(16) -0.2040(6) 0.8594(15) 0.171(11) Uiso 1 1 d D . . . .
C2M C 1.3268(12) -0.1906(8) 0.7080(16) 0.191(12) Uani 1 1 d . U . . .
C2N C 0.5264(15) 0.2435(6) 1.2751(10) 0.146(10) Uani 1 1 d . . . . .
C2O C -0.0592(11) -0.0712(5) 0.1865(9) 0.115(7) Uani 1 1 d . . . . .
C2P C 0.1164(13) -0.0867(5) 0.8762(12) 0.121(7) Uani 1 1 d . U . . .
C2Q C -0.0667(10) 0.2586(5) 0.5913(14) 0.148(10) Uani 1 1 d . . . . .
C2R C 1.6677(12) 0.3834(5) 0.840(2) 0.200(18) Uani 1 1 d . . . . .
C2S C 0.6605(14) 0.1103(5) 1.0183(16) 0.183(12) Uani 1 1 d . U . . .
C2T C 0.1407(17) 0.1419(6) 0.9128(18) 0.165(9) Uani 1 1 d . U . . .
C2U C 0.6909(12) 0.1576(4) 1.0286(14) 0.141(8) Uani 1 1 d . U . . .
C2V C 0.2267(17) 0.1645(5) 0.9973(19) 0.186(12) Uani 1 1 d . U . . .
C2W C 0.9660(10) 0.2604(5) 0.7837(17) 0.158(12) Uani 1 1 d . . . . .
C2X C 1.7293(16) 0.3592(7) 0.9481(12) 0.191(16) Uani 1 1 d . . . . .
C2Y C 0.6925(13) 0.1333(6) 0.9396(18) 0.167(9) Uani 1 1 d . U . . .
C2Z C 0.1308(18) -0.1002(7) 0.9356(17) 0.171(11) Uiso 1 1 d . U . . .
C31 C 1.2738(17) -0.2297(5) 0.655(2) 0.194(12) Uani 1 1 d . U . . .
O5AA O 0.3505(5) 0.2403(2) 0.7455(6) 0.086(3) Uani 1 1 d . . . . .
C34 C 0.3035(9) 0.0444(4) 0.8807(8) 0.095(6) Uani 1 1 d . . . . .
C0AA C 1.3012(11) -0.1979(5) 0.5916(13) 0.127(7) Uani 1 1 d . U . . .
C35 C 0.1469(11) 0.1389(5) 0.6066(13) 0.136(9) Uani 1 1 d . . . . .
C36 C 0.0916(15) 0.1452(7) 0.6319(17) 0.171(12) Uani 1 1 d . . . . .
C37 C 0.1180(15) 0.1173(6) 0.5570(14) 0.183(15) Uani 1 1 d . . . . .
C38 C 0.324(3) 0.2631(6) 1.1962(18) 0.24(2) Uani 1 1 d . . . . .
C39 C 0.5289(18) 0.1271(7) 0.6507(18) 0.195(16) Uani 1 1 d . . . . .
C3A C 0.418(2) 0.1080(6) 0.597(2) 0.208(18) Uani 1 1 d . . . . .
C3B C 0.1732(16) 0.1618(5) 0.5829(15) 0.168(13) Uani 1 1 d . . . . .
C3C C 0.4406(18) 0.1536(7) 0.5696(14) 0.183(14) Uani 1 1 d . . . . .
C1AA C 0.4465(9) -0.0168(3) 0.8387(7) 0.079(4) Uani 1 1 d . . . . .
C2AA C 0.7289(11) 0.0190(5) 1.2324(12) 0.134(9) Uani 1 1 d . . . . .
C3AA C 0.5047(15) 0.0462(5) 1.2649(11) 0.145(10) Uani 1 1 d . . . . .
C63 C 1.1491(18) -0.1886(8) 0.908(2) 0.229(18) Uiso 1 1 d D . . . .
C113 C 1.118(3) -0.2285(12) 0.838(4) 0.53(7) Uiso 1 1 d D . . . .
C349 C 1.0386(18) -0.2108(9) 0.884(2) 0.238(19) Uiso 1 1 d D . . . .
C274 C 0.106(2) -0.1165(10) 0.835(2) 0.236(19) Uiso 1 1 d . U . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
_geom_angle_publ_flag
N19 Pt1 N9 79.4(4) . . ?
C843 Pt1 N9 97.4(5) . . ?
C843 Pt1 N19 174.9(5) . . ?
C843 Pt1 C899 87.0(5) . . ?
C899 Pt1 N9 174.8(5) . . ?
C899 Pt1 N19 96.0(5) . . ?
N67 Pt2 N266 77.8(5) . . ?
C814 Pt2 N67 96.7(6) . . ?
C814 Pt2 N266 174.4(6) . . ?
C814 Pt2 C1AA 88.2(6) . . ?
C1AA Pt2 N67 171.4(6) . . ?
C1AA Pt2 N266 97.1(6) . . ?
N41 Pt3 N33 78.6(5) . . ?
C822 Pt3 N33 95.7(5) . . ?
C822 Pt3 N41 174.2(6) . . ?
C891 Pt3 N33 173.5(6) . . ?
C891 Pt3 N41 95.4(6) . . ?
C891 Pt3 C822 90.4(6) . . ?
C281 Pt4 N68 95.4(5) . . ?
C281 Pt4 N392 173.1(6) . . ?
C281 Pt4 C869 89.1(6) . . ?
N392 Pt4 N68 79.2(5) . . ?
C869 Pt4 N68 175.4(6) . . ?
C869 Pt4 N392 96.4(5) . . ?
N21 Pt5 N57 77.6(5) . . ?
C926 Pt5 N21 96.0(6) . . ?
C926 Pt5 N57 173.5(6) . . ?
C16 Pt5 N21 169.9(6) . . ?
C16 Pt5 N57 94.1(7) . . ?
C16 Pt5 C926 92.3(7) . . ?
N7 Pt6 N8 79.9(5) . . ?
C934 Pt6 N7 171.6(5) . . ?
C934 Pt6 N8 96.6(6) . . ?
C978 Pt6 N7 97.0(5) . . ?
C978 Pt6 N8 176.4(6) . . ?
C978 Pt6 C934 86.2(6) . . ?
N12 Pt7 N10 77.5(5) . . ?
C914 Pt7 N10 99.2(6) . . ?
C914 Pt7 N12 176.4(6) . . ?
C18 Pt7 N10 173.5(7) . . ?
C18 Pt7 N12 97.3(5) . . ?
C18 Pt7 C914 86.1(6) . . ?
N6 Pt8 N5 77.9(5) . . ?
C15 Pt8 N5 95.9(5) . . ?
C15 Pt8 N6 173.7(5) . . ?
C15 Pt8 C959 88.2(7) . 1_655 ?
C959 Pt8 N5 175.8(6) 1_655 . ?
C959 Pt8 N6 98.0(6) 1_655 . ?
C694 N67 Pt2 116.0(10) . . ?
C796 N67 Pt2 123.0(13) . . ?
C796 N67 C694 121.0(15) . . ?
C232 N68 Pt4 112.7(9) . . ?
C232 N68 C687 121.5(13) . . ?
C687 N68 Pt4 125.0(9) . . ?
C283 C89 C646 118.5(14) . . ?
C716 C146 C960 113.6(17) . . ?
C687 C175 C336 119.1(14) . . ?
N68 C232 C377 119.1(12) . . ?
N68 C232 C427 117.8(12) . . ?
C427 C232 C377 123.1(12) . . ?
C492 N266 Pt2 116.0(10) . . ?
C716 N266 Pt2 129.1(12) . . ?
C716 N266 C492 114.9(14) . . ?
C801 C281 Pt4 176.4(13) . . ?
C960 C282 C492 115.5(18) . . ?
N392 C283 C89 122.9(14) . . ?
C175 C336 C408 119.2(14) . . ?
C377 C336 C175 119.6(12) . . ?
C377 C336 C408 121.2(12) . . ?
C336 C377 C232 117.7(12) . . ?
C283 N392 Pt4 125.0(10) . . ?
C283 N392 C427 118.0(12) . . ?
C427 N392 Pt4 117.0(9) . . ?
C336 C408 C858 112.1(12) . . ?
C336 C408 C958 105.2(13) . . ?
C336 C408 C34 110.8(12) . . ?
C958 C408 C858 111.8(15) . . ?
C34 C408 C858 108.0(14) . . ?
C34 C408 C958 108.9(14) . . ?
N392 C427 C232 112.7(11) . . ?
N392 C427 C472 121.0(12) . . ?
C472 C427 C232 126.1(12) . . ?
C646 C472 C427 120.0(13) . . ?
N266 C492 C282 124.9(16) . . ?
N266 C492 C694 115.2(14) . . ?
C282 C492 C694 119.8(16) . . ?
C666 C607 C694 126.1(17) . . ?
C89 C646 C812 122.6(15) . . ?
C472 C646 C89 119.3(14) . . ?
C472 C646 C812 118.1(15) . . ?
C607 C666 C2P 131.0(19) . . ?
C742 C666 C607 113.7(18) . . ?
C742 C666 C2P 115(2) . . ?
C175 C687 N68 122.4(14) . . ?
N67 C694 C492 114.4(14) . . ?
N67 C694 C607 116.9(16) . . ?
C607 C694 C492 128.3(16) . . ?
N266 C716 C146 128.0(17) . . ?
C666 C742 C796 122(2) . . ?
N67 C796 C742 120.7(18) . . ?
C281 C801 C802 174.1(17) . . ?
N41 C816 C817 114.6(11) . . ?
N41 C816 C818 120.6(13) . . ?
C818 C816 C817 124.7(12) . . ?
C835 N9 Pt1 114.7(10) . . ?
C835 N9 C834 121.7(13) . . ?
C834 N9 Pt1 123.1(10) . . ?
C855 N10 Pt7 117.5(10) . . ?
C855 N10 C4 119.4(13) . . ?
C4 N10 Pt7 122.9(10) . . ?
C854 N12 Pt7 118.7(10) . . ?
C854 N12 C20 117.4(14) . . ?
C20 N12 Pt7 123.6(11) . . ?
C809 C805 C806 121.3(11) . . ?
C809 C805 C867 118.1(11) . . ?
C806 C805 C867 119.0(12) . . ?
C808 C809 C805 122.4(11) . . ?
C845 C846 C849 124.1(12) . . ?
C845 C846 C911 117.9(12) . . ?
C911 C846 C849 117.1(12) . . ?
C894 C825 C824 120.6(13) . . ?
C836 N19 Pt1 116.5(8) . . ?
C900 N19 Pt1 126.7(9) . . ?
C900 N19 C836 116.7(11) . . ?
C844 C843 Pt1 177.5(13) . . ?
C828 C829 C17 115.7(13) . . ?
C830 C829 C828 115.2(15) . . ?
C830 C829 C17 126.7(13) . . ?
C805 C806 C811 122.4(11) . . ?
C805 C806 C863 112.8(13) . . ?
C863 C806 C811 122.9(12) . . ?
N10 C855 C854 114.9(13) . . ?
N10 C855 C1R 124.3(14) . . ?
C1R C855 C854 120.7(13) . . ?
C838 C840 C900 122.5(13) . . ?
N9 C835 C836 116.6(11) . . ?
N9 C835 C904 119.7(13) . . ?
C904 C835 C836 123.7(11) . . ?
C808 C810 C859 112.2(12) . . ?
C817 N33 Pt3 115.3(9) . . ?
C819 N33 Pt3 124.2(9) . . ?
C819 N33 C817 120.4(12) . . ?
C848 C847 C845 120.5(13) . . ?
C838 C837 C836 123.2(12) . . ?
C816 N41 Pt3 115.9(10) . . ?
C886 N41 Pt3 122.4(10) . . ?
C886 N41 C816 121.8(12) . . ?
C830 C831 C832 120.8(15) . . ?
C840 C838 C839 122.7(11) . . ?
C837 C838 C840 116.0(12) . . ?
C837 C838 C839 120.9(11) . . ?
C825 C824 C826 120.2(13) . . ?
C825 C824 C823 118.2(14) . . ?
C823 C824 C826 120.3(13) . . ?
C828 C833 C832 121.1(13) . . ?
C828 C833 C898 119.6(14) . . ?
C898 C833 C832 119.1(15) . . ?
N33 C817 C816 115.5(11) . . ?
C885 C817 C816 122.6(12) . . ?
C885 C817 N33 121.4(14) . . ?
C808 C807 O1 115.1(11) . . ?
C863 C807 C808 119.2(12) . . ?
C863 C807 O1 125.4(12) . . ?
C846 C845 C847 121.3(12) . . ?
C846 C845 C844 121.1(13) . . ?
C847 C845 C844 116.6(12) . . ?
C841 C842 C834 123.1(13) . . ?
C809 C808 C810 122.4(11) . . ?
C809 C808 C807 116.1(12) . . ?
C807 C808 C810 120.1(11) . . ?
C833 C828 C829 121.5(13) . . ?
C806 C811 C866 110.7(11) . . ?
C831 C832 C896 121.4(14) . . ?
C833 C832 C831 114.8(15) . . ?
C833 C832 C896 122.4(14) . . ?
C826 C827 C895 121.2(14) . . ?
C824 C826 C893 122.8(12) . . ?
C827 C826 C824 116.8(13) . . ?
C827 C826 C893 119.7(14) . . ?
C843 C844 C845 173.7(16) . . ?
C910 C852 O12 113.3(14) . . ?
C909 C852 O12 122.0(13) . . ?
C909 C852 C910 123.4(14) . . ?
N19 C836 C835 112.7(10) . . ?
C837 C836 N19 119.7(11) . . ?
C837 C836 C835 127.5(11) . . ?
C887 C818 C816 119.4(13) . . ?
C847 C848 C853 122.2(13) . . ?
C847 C848 C912 117.1(13) . . ?
C912 C848 C853 119.5(13) . . ?
C801 C802 C803 120.8(14) . . ?
C804 C802 C801 123.8(15) . . ?
C804 C802 C803 114.8(12) . . ?
C842 C841 C905 126.4(13) . . ?
C904 C841 C842 116.2(12) . . ?
C904 C841 C905 116.2(12) . . ?
C848 C853 C1E 111.6(13) . . ?
C854 C856 C857 117.2(14) . . ?
C819 C820 C884 122.2(14) . . ?
N9 C834 C842 117.6(13) . . ?
C891 C823 C824 178.3(18) . . ?
C646 C812 C966 110.9(15) . . ?
C646 C812 C967 103.5(14) . . ?
C813 C812 C646 114.6(15) . . ?
C813 C812 C966 111.3(18) . . ?
C813 C812 C967 111.9(16) . . ?
C966 C812 C967 103.9(19) . . ?
C886 C821 C887 119.3(15) . . ?
C802 C804 C859 118.6(12) . . ?
C862 C804 C802 123.2(14) . . ?
C862 C804 C859 116.8(13) . . ?
C902 C839 C838 107.0(12) . . ?
C902 C839 C901 113.0(14) . . ?
C903 C839 C838 111.3(11) . . ?
C903 C839 C902 106.0(15) . . ?
C903 C839 C901 108.9(13) . . ?
C901 C839 C838 110.6(13) . . ?
C860 C803 C802 123.8(14) . . ?
C846 C849 C850 111.3(12) . . ?
C910 C850 C849 110.5(12) . . ?
C815 C814 Pt2 176.7(15) . . ?
C856 C857 C919 117.4(14) . . ?
C1K C857 C856 120.5(15) . . ?
C1K C857 C919 122.1(16) . . ?
N12 C854 C855 111.3(13) . . ?
N12 C854 C856 123.6(14) . . ?
C856 C854 C855 125.0(13) . . ?
C907 C851 C910 121.1(15) . . ?
N33 C819 C820 120.4(14) . . ?
C892 C822 Pt3 174.7(15) . . ?
C814 C815 C875 174.5(15) . . ?
C829 C830 O14 111.6(15) . . ?
C831 C830 C829 124.6(15) . . ?
C831 C830 O14 123.5(14) . . ?
C862 C861 C860 120.5(14) . . ?
O9 C861 C862 125.0(14) . . ?
O9 C861 C860 114.0(14) . . ?
C804 C862 C861 117.9(14) . . ?
C810 C859 C804 111.0(12) . . ?
C803 C860 C861 116.7(14) . . ?
C803 C860 C866 121.0(13) . . ?
C861 C860 C866 121.6(13) . . ?
C807 O1 C865 117.3(10) . . ?
C895 O2 C897 114.8(12) . . ?
C912 O6 C1D 116.1(10) . . ?
C931 N7 Pt6 117.5(11) . . ?
C979 N7 Pt6 125.6(10) . . ?
C979 N7 C931 116.9(14) . . ?
C930 N8 Pt6 114.4(11) . . ?
C930 N8 C983 122.3(15) . . ?
C983 N8 Pt6 123.3(13) . . ?
C861 O9 C864 116.0(12) . . ?
C870 C874 C948 124.0(14) . . ?
C852 O12 C913 115.0(12) . . ?
C830 O14 C13 116.3(13) . . ?
O2 C895 C827 125.9(14) . . ?
O2 C895 C894 116.3(12) . . ?
C894 C895 C827 117.8(14) . . ?
C880 C881 C875 116.8(16) . . ?
C880 C881 C883 122.3(15) . . ?
C875 C881 C883 118.7(13) . . ?
C920 N21 Pt5 118.2(10) . . ?
C920 N21 C992 119.6(14) . . ?
C992 N21 Pt5 122.0(10) . . ?
C825 C894 C895 120.0(13) . . ?
C825 C894 C100 122.4(13) . . ?
C895 C894 C100 116.3(13) . . ?
C877 C876 C875 124.4(13) . . ?
C927 C928 C987 119.6(16) . . ?
C943 C941 C940 124.7(13) . . ?
C936 C937 C938 109.4(12) . . ?
C989 C929 C927 115.6(18) . . ?
C989 C929 C991 120.4(18) . . ?
C991 C929 C927 121.8(15) . . ?
C874 C870 C871 116.0(12) . . ?
C874 C870 C957 124.5(14) . . ?
C957 C870 C871 119.2(13) . . ?
C870 C871 C872 120.7(13) . . ?
C870 C871 C946 121.1(13) . . ?
C946 C871 C872 116.9(14) . . ?
C917 C916 C102 119.4(13) . . ?
C915 C916 C917 117.3(14) . . ?
C915 C916 C102 122.2(13) . . ?
C1AA C945 C940 177.0(17) . . ?
C968 C944 C942 118.1(16) . . ?
C968 C944 C975 123.6(17) . . ?
C975 C944 C942 116.6(16) . . ?
C880 C879 C877 127.5(15) . . ?
C880 C879 O2AA 115.9(18) . . ?
O2AA C879 C877 113.9(18) . . ?
C940 C938 C937 122.2(12) . . ?
C940 C938 C971 122.0(13) . . ?
C971 C938 C937 113.9(13) . . ?
C818 C887 C821 120.9(14) . . ?
C818 C887 C888 120.0(13) . . ?
C821 C887 C888 119.1(14) . . ?
N57 C921 C920 113.7(13) . . ?
C922 C921 N57 117.5(17) . . ?
C922 C921 C920 128.6(17) . . ?
C921 N57 Pt5 113.1(10) . . ?
C995 N57 Pt5 123.5(12) . . ?
C995 N57 C921 123.4(14) . . ?
C930 C932 C933 115.8(18) . . ?
C817 C885 C884 120.2(13) . . ?
C1G C919 C857 104.9(18) . . ?
C2R C919 C857 109.4(16) . . ?
C2R C919 C1G 117(2) . . ?
C2R C919 C2X 113(3) . . ?
C2X C919 C857 104.2(15) . . ?
C2X C919 C1G 108(2) . . ?
C941 C943 C976 121.1(16) . . ?
C972 C943 C941 116.9(14) . . ?
C972 C943 C976 120.9(15) . . ?
C823 C891 Pt3 176.9(17) . . ?
C899 C898 C833 174.8(15) . . ?
C939 C935 C936 117.4(14) . . ?
C939 C935 C970 117.1(14) . . ?
C970 C935 C936 123.8(14) . . ?
C906 C905 C841 112.9(15) . . ?
C1F C905 C841 106.4(16) . . ?
C1F C905 C906 110.8(18) . . ?
C1F C905 C1Y 109.8(17) . . ?
C1Y C905 C841 107.8(14) . . ?
C1Y C905 C906 109.1(17) . . ?
C879 C880 C881 118.7(16) . . ?
C916 C917 C918 125.9(14) . . ?
C916 C917 C1T 117.5(14) . . ?
C918 C917 C1T 115.6(16) . . ?
C920 C924 C994 120.7(17) . . ?
C890 C888 C887 106.4(13) . . ?
C890 C888 C889 120.2(16) . . ?
C890 C888 C1V 106.7(17) . . ?
C889 C888 C887 100.7(13) . . ?
C1V C888 C887 111.6(14) . . ?
C1V C888 C889 111.0(15) . . ?
C835 C904 C841 120.7(12) . . ?
C915 C914 Pt7 173.6(15) . . ?
C942 C939 C935 122.5(14) . . ?
C815 C875 C881 119.3(14) . . ?
C876 C875 C815 120.1(13) . . ?
C876 C875 C881 119.4(12) . . ?
N41 C886 C821 118.0(14) . . ?
C917 C918 C1U 110.2(14) . . ?
C1X C934 Pt6 172.4(14) . . ?
C807 C863 C806 125.4(14) . . ?
C922 C923 C997 123(2) . . ?
C922 C923 C996 123.6(17) . . ?
C997 C923 C996 113(2) . . ?
C876 C877 C879 109.9(15) . . ?
C876 C877 C878 118.9(14) . . ?
C879 C877 C878 130.1(15) . . ?
C826 C893 C17 109.2(13) . . ?
C871 C872 C873 109.9(14) . . ?
C928 C927 C929 122.2(14) . . ?
C928 C927 C925 119.6(14) . . ?
C925 C927 C929 116.8(14) . . ?
C852 C910 C850 124.7(13) . . ?
C852 C910 C851 115.5(15) . . ?
C851 C910 C850 119.3(14) . . ?
N19 C900 C840 121.8(13) . . ?
O6 C912 C848 114.3(12) . . ?
O6 C912 C911 123.1(11) . . ?
C911 C912 C848 122.6(12) . . ?
C957 C869 Pt4 175.0(14) . . ?
C877 C878 C1S 111.1(18) . . ?
C984 C933 C932 116.9(18) . . ?
C984 C933 C985 116(2) . . ?
C985 C933 C932 128(2) . . ?
C925 C926 Pt5 172.7(15) . . ?
C941 C940 C945 121.5(13) . . ?
C938 C940 C941 115.6(12) . . ?
C938 C940 C945 122.9(13) . . ?
C937 C936 C935 116.7(15) . . ?
C926 C925 C927 174.5(16) . . ?
C912 C911 C846 117.9(12) . . ?
C959 C867 C805 171.1(17) . . ?
C898 C899 Pt1 171.3(14) . . ?
C914 C915 C916 170.8(17) . . ?
C939 C942 C944 116.5(13) . . ?
C939 C942 C977 120.9(15) . . ?
C977 C942 C944 121.4(15) . . ?
C851 C907 C892 119.4(15) . . ?
C851 C907 C908 119.3(14) . . ?
C892 C907 C908 120.6(15) . . ?
C921 C922 C923 121(2) . . ?
C954 C873 C872 113.2(13) . . ?
C822 C892 C907 173.5(19) . . ?
C832 C896 C100 112.0(12) . . ?
C820 C884 C999 118.7(14) . . ?
C885 C884 C820 115.3(13) . . ?
C885 C884 C999 125.8(13) . . ?
C852 C909 C908 117.9(15) . . ?
N7 C931 C930 110.5(14) . . ?
N7 C931 C981 124.2(16) . . ?
C981 C931 C930 125.2(15) . . ?
N21 C920 C921 117.0(13) . . ?
N21 C920 C924 121.8(16) . . ?
C924 C920 C921 121.1(16) . . ?
C907 C908 C1E 119.8(13) . . ?
C909 C908 C907 117.8(17) . . ?
C909 C908 C1E 121.6(14) . . ?
N8 C930 C932 123.0(18) . . ?
N8 C930 C931 117.7(14) . . ?
C932 C930 C931 119.1(17) . . ?
C881 C883 C103 112.2(13) . . ?
C860 C866 C811 113.2(12) . . ?
C970 O1AA C2K 107.6(14) . . ?
C105 N5 Pt8 124.3(10) . . ?
C8 N5 Pt8 116.0(10) . . ?
C8 N5 C105 119.6(13) . . ?
C104 N6 Pt8 126.6(11) . . ?
C104 N6 C1B 114.7(13) . . ?
C1B N6 Pt8 118.7(9) . . ?
C951 C952 C6 120.9(17) . 1_455 ?
C953 C952 C951 120.5(17) . . ?
C953 C952 C6 118.0(17) . 1_455 ?
C879 O2AA C3AA 109.1(18) . . ?
C1 C102 C916 121.4(13) . . ?
C952 C951 C950 122.9(15) . . ?
C952 C951 C23 119.3(17) . . ?
C23 C951 C950 116.1(15) . . ?
C948 C947 C946 117.5(13) . . ?
O4AA C947 C946 125.6(14) . . ?
O4AA C947 C948 116.4(13) . . ?
C956 O0AA C2O 116.6(16) . . ?
C871 C946 C947 120.3(14) . . ?
C869 C957 C870 172.6(17) . . ?
C874 C948 C949 121.5(14) . . ?
C947 C948 C874 118.6(14) . . ?
C947 C948 C949 118.6(13) . . ?
C977 C978 Pt6 176.1(13) . . ?
C3 C103 C883 112.2(14) . . ?
C2AA O23 C1Z 123.9(18) . . ?
C2 C101 C22 107.3(12) . . ?
C2 C101 C24 107.1(13) . . ?
C2 C101 C28 115.0(13) . . ?
C22 C101 C24 108.9(14) . . ?
C22 C101 C28 108.5(14) . . ?
C28 C101 C24 109.8(13) . . ?
C102 C1 C14 119.2(14) . . ?
C102 C1 C990 119.6(15) . 1_655 ?
C14 C1 C990 120.7(15) . 1_655 ?
C972 O26 C973 115.3(17) . . ?
C894 C100 C896 110.0(12) . . ?
C928 C987 C1U 115.6(15) . 1_455 ?
C988 C987 C928 118.5(15) . . ?
C988 C987 C1U 124.8(14) . 1_455 ?
O1AA C970 C935 111.7(15) . . ?
O1AA C970 C968 126.6(14) . . ?
C968 C970 C935 120.9(14) . . ?
C10 C2 C101 118.6(13) . . ?
C1R C2 C101 118.5(14) . . ?
C1R C2 C10 122.7(14) . . ?
C19 C3 C103 118.1(18) . . ?
C1Z C3 C103 125.3(17) . . ?
C1Z C3 C19 115.1(16) . . ?
C929 C989 C988 120.5(18) . . ?
C952 C953 C954 123.4(17) . . ?
N10 C4 C10 120.9(14) . . ?
N5 C105 C2B 122.7(15) . . ?
N6 C104 C2I 122.7(15) . . ?
C978 C977 C942 174.2(16) . . ?
C25 C5 C8 119.3(15) . . ?
C15 C6 C952 175(2) . 1_655 ?
N8 C983 C984 120(2) . . ?
C970 C968 C944 121.9(14) . . ?
C12 C7 C1J 115.7(16) . . ?
C12 C7 C1S 118.2(16) . . ?
C1J C7 C1S 123.1(17) . . ?
N5 C8 C5 122.0(14) . . ?
N5 C8 C1B 118.0(12) . . ?
C5 C8 C1B 119.9(13) . . ?
N7 C979 C982 121.9(15) . . ?
C1Q C9 C1P 121.9(19) 1_455 . ?
C938 C971 C972 118.6(14) . . ?
C2 C10 C4 117.2(14) . . ?
C1H C11 C21 120.1(19) . . ?
C2E C11 C1H 120(2) . . ?
C2E C11 C21 119(2) . . ?
C943 C976 C975 107.2(15) . . ?
C146 C960 C961 115.3(18) . . ?
C282 C960 C146 122.8(17) . . ?
C282 C960 C961 122(2) . . ?
C948 C949 C950 113.2(12) . . ?
C951 C950 C949 110.6(12) . . ?
C953 C954 C873 122.9(17) . . ?
C953 C954 C956 115.4(17) . . ?
C956 C954 C873 121.1(16) . . ?
C933 C984 C983 121(2) . . ?
C944 C975 C976 115.8(15) . . ?
C7 C12 C19 118.2(15) . . ?
C7 C12 C1X 120.6(16) . . ?
C1X C12 C19 119.7(16) . . ?
C1T C14 C1 120.2(15) . . ?
O11 C14 C1 116.7(14) . . ?
O11 C14 C1T 121.0(16) . . ?
C6 C15 Pt8 177.4(16) . . ?
C1M C16 Pt5 172.2(14) . . ?
C829 C17 C893 114.2(13) . . ?
C1O C18 Pt7 175(2) . . ?
C3 C19 C12 123.3(16) . . ?
C1 C990 C991 113.4(15) 1_455 . ?
C1L C1A C2L 117(2) . . ?
C2I C1A C1L 116.1(16) . . ?
C2I C1A C2L 126(2) . . ?
N6 C1B C8 109.0(12) . . ?
C1L C1B N6 121.9(14) . . ?
C1L C1B C8 128.3(14) . . ?
C884 C999 C1N 101.6(14) . . ?
C1I C999 C884 108.2(14) . . ?
C1I C999 C1N 106.0(15) . . ?
C998 C999 C884 113.3(13) . . ?
C998 C999 C1I 115.8(16) . . ?
C998 C999 C1N 110.9(17) . . ?
C1P C1C C21 108.1(17) . . ?
C853 C1E C908 110.6(12) . . ?
C929 C991 C990 110.0(14) . . ?
C987 C988 C989 120.5(16) . . ?
C987 C988 O8 114.0(15) . . ?
O8 C988 C989 123.5(15) . . ?
C11 C1H C27 118.6(16) . . ?
C1M C1H C11 123.7(18) . . ?
C1M C1H C27 117.0(17) . . ?
C7 C1J C1Z 120.1(17) . . ?
N57 C995 C996 121.9(19) . . ?
C857 C1K C20 117.5(18) . . ?
C980 C981 C931 117.6(17) . . ?
C1B C1L C1A 121.8(17) . . ?
C16 C1M C1H 172.8(18) . . ?
C18 C1O C1Q 179(3) . . ?
C9 C1P C1C 120.5(17) . . ?
C9 C1P C2J 119.4(19) . . ?
C2J C1P C1C 119.0(18) . . ?
C964 C961 C960 110.4(13) . . ?
C964 C961 C963 103.3(19) . . ?
C960 C961 C963 108.4(17) . . ?
C962 C961 C964 122(2) . . ?
C962 C961 C960 110.6(18) . . ?
C962 C961 C963 100.4(19) . . ?
C943 C972 C971 120.0(15) . . ?
O26 C972 C943 116.8(16) . . ?
O26 C972 C971 123.2(16) . . ?
N21 C992 C993 120.6(15) . . ?
O0AA C956 C954 115.4(17) . . ?
O0AA C956 C23 125.8(17) . . ?
C23 C956 C954 118.5(16) . . ?
C9 C1Q C1O 122(2) 1_655 . ?
C9 C1Q C2F 116.6(18) 1_655 . ?
C2F C1Q C1O 122(2) . . ?
C2 C1R C855 115.4(13) . . ?
C7 C1S C878 116.5(16) . . ?
C14 C1T C917 117.7(15) . . ?
C987 C1U C918 111.9(15) 1_655 . ?
C923 C997 C2Y 108(2) . . ?
C2S C997 C923 109.8(19) . . ?
C2S C997 C2Y 106(2) . . ?
C2U C997 C923 109.1(17) . . ?
C2U C997 C2S 122(2) . . ?
C2U C997 C2Y 102(2) . . ?
C981 C980 C982 122.1(19) . . ?
C981 C980 C35 123.0(19) . . ?
C982 C980 C35 115(2) . . ?
C867 C959 Pt8 173.4(14) . 1_455 ?
C933 C985 C2T 98(2) . . ?
C986 C985 C933 114(2) . . ?
C986 C985 C2T 104(3) . . ?
C986 C985 C2V 126(3) . . ?
C2V C985 C933 110.2(19) . . ?
C2V C985 C2T 99(3) . . ?
C994 C1W C39 115(3) . . ?
C994 C1W C3A 105.7(18) . . ?
C994 C1W C3C 103(2) . . ?
C39 C1W C3A 106(3) . . ?
C3C C1W C39 120(3) . . ?
C3C C1W C3A 107(3) . . ?
C994 C993 C992 119.8(18) . . ?
C934 C1X C12 175(2) . . ?
C980 C982 C979 116.7(17) . . ?
C924 C994 C1W 119.6(18) . . ?
C993 C994 C924 117.3(18) . . ?
C993 C994 C1W 123(2) . . ?
O23 C1Z C1J 117.5(18) . . ?
C3 C1Z O23 117.9(19) . . ?
C3 C1Z C1J 124.6(18) . . ?
N12 C20 C1K 123.7(17) . . ?
C995 C996 C923 112.1(18) . . ?
C11 C21 C1C 111.5(16) . . ?
C947 O4AA C2A 113.6(12) . . ?
C2Q O8 C988 118.2(16) . . ?
C2J O3AA C2N 119.9(18) . . ?
C2H O10 C38 114.8(18) . . ?
C14 O11 C2W 116.3(15) . . ?
C956 C23 C951 119.8(17) . . ?
C5 C25 C2B 119.5(14) . . ?
C5 C25 C2D 120.0(16) . . ?
C2B C25 C2D 120.5(15) . . ?
C2F C26 C2J 114.4(18) 1_455 . ?
C2C C27 C1H 120.6(18) . . ?
C2C C29 C2G 111.7(17) 1_655 . ?
C105 C2B C25 116.8(14) . . ?
C27 C2C C29 117.2(17) . 1_455 ?
C2H C2C C27 117.9(19) . . ?
C2H C2C C29 122.2(17) . 1_455 ?
C2M C2D C25 105.7(17) . . ?
C31 C2D C25 111.0(19) . . ?
C31 C2D C2M 111(3) . . ?
C31 C2D C0AA 111(2) . . ?
C0AA C2D C25 109.1(16) . . ?
C0AA C2D C2M 108(2) . . ?
C11 C2E C2H 119(2) . . ?
C1Q C2F C2G 116.4(17) . . ?
C26 C2F C1Q 124(2) 1_655 . ?
C26 C2F C2G 117.9(18) 1_655 . ?
C2F C2G C29 110.5(15) . . ?
O10 C2H C2C 116.1(18) . . ?
O10 C2H C2E 122(2) . . ?
C2C C2H C2E 121.9(18) . . ?
C1A C2I C104 122.4(15) . . ?
O3AA C2J C1P 117.0(18) . . ?
C26 C2J C1P 121.5(17) . . ?
C26 C2J O3AA 121.2(17) . . ?
C1A C2L C63 110(3) . . ?
C1A C2L C113 99(4) . . ?
C1A C2L C349 113(3) . . ?
C63 C2L C113 111(2) . . ?
C349 C2L C63 113(2) . . ?
C349 C2L C113 111(2) . . ?
C666 C2P C2Z 117(2) . . ?
C666 C2P C274 101(2) . . ?
C868 C2P C666 110.6(18) . . ?
C868 C2P C2Z 121(3) . . ?
C868 C2P C274 114(3) . . ?
C2Z C2P C274 91(2) . . ?
C36 C35 C980 106(2) . . ?
C36 C35 C3B 115(2) . . ?
C37 C35 C980 108(2) . . ?
C37 C35 C36 105(3) . . ?
C37 C35 C3B 115(3) . . ?
C3B C35 C980 107(2) . . ?
C945 C1AA Pt2 177.9(15) . . ?
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
Pt1 N9 2.052(12) . ?
Pt1 N19 2.031(10) . ?
Pt1 C843 1.949(13) . ?
Pt1 C899 1.94(2) . ?
Pt2 N67 2.059(12) . ?
Pt2 N266 2.067(12) . ?
Pt2 C814 1.903(17) . ?
Pt2 C1AA 1.948(19) . ?
Pt3 N33 2.094(11) . ?
Pt3 N41 2.070(12) . ?
Pt3 C822 1.976(19) . ?
Pt3 C891 1.92(2) . ?
Pt4 N68 2.050(13) . ?
Pt4 C281 1.971(16) . ?
Pt4 N392 2.006(11) . ?
Pt4 C869 1.99(2) . ?
Pt5 N21 2.055(12) . ?
Pt5 N57 2.082(13) . ?
Pt5 C926 1.97(2) . ?
Pt5 C16 1.880(18) . ?
Pt6 N7 2.057(13) . ?
Pt6 N8 2.046(12) . ?
Pt6 C934 1.98(2) . ?
Pt6 C978 1.942(16) . ?
Pt7 N10 2.028(12) . ?
Pt7 N12 2.003(13) . ?
Pt7 C914 1.985(16) . ?
Pt7 C18 1.921(19) . ?
Pt8 N5 2.113(12) . ?
Pt8 N6 2.052(13) . ?
Pt8 C15 1.859(17) . ?
Pt8 C959 1.949(17) 1_655 ?
N67 C694 1.39(2) . ?
N67 C796 1.349(19) . ?
N68 C232 1.383(17) . ?
N68 C687 1.342(18) . ?
C89 C283 1.40(2) . ?
C89 C646 1.41(2) . ?
C146 C716 1.36(2) . ?
C146 C960 1.45(3) . ?
C175 C336 1.400(19) . ?
C175 C687 1.38(2) . ?
C232 C377 1.441(18) . ?
C232 C427 1.398(18) . ?
N266 C492 1.38(2) . ?
N266 C716 1.299(18) . ?
C281 C801 1.23(2) . ?
C282 C492 1.39(2) . ?
C282 C960 1.34(3) . ?
C283 N392 1.380(19) . ?
C336 C377 1.44(2) . ?
C336 C408 1.525(19) . ?
N392 C427 1.383(17) . ?
C408 C858 1.49(2) . ?
C408 C958 1.54(2) . ?
C408 C34 1.58(2) . ?
C427 C472 1.42(2) . ?
C472 C646 1.39(2) . ?
C492 C694 1.43(2) . ?
C607 C666 1.43(3) . ?
C607 C694 1.42(2) . ?
C646 C812 1.51(2) . ?
C666 C742 1.38(3) . ?
C666 C2P 1.48(3) . ?
C742 C796 1.49(3) . ?
C801 C802 1.36(2) . ?
C816 N41 1.396(17) . ?
C816 C817 1.46(2) . ?
C816 C818 1.365(19) . ?
N9 C835 1.341(16) . ?
N9 C834 1.34(2) . ?
N10 C855 1.300(18) . ?
N10 C4 1.39(2) . ?
N12 C854 1.344(19) . ?
N12 C20 1.35(2) . ?
C805 C809 1.342(19) . ?
C805 C806 1.403(18) . ?
C805 C867 1.472(19) . ?
C809 C808 1.370(17) . ?
C846 C845 1.383(19) . ?
C846 C849 1.46(2) . ?
C846 C911 1.419(17) . ?
C825 C824 1.368(19) . ?
C825 C894 1.365(19) . ?
N19 C836 1.369(15) . ?
N19 C900 1.344(16) . ?
C843 C844 1.203(17) . ?
C829 C828 1.41(2) . ?
C829 C830 1.39(2) . ?
C829 C17 1.48(2) . ?
C806 C811 1.50(2) . ?
C806 C863 1.384(18) . ?
C855 C854 1.49(2) . ?
C855 C1R 1.41(2) . ?
C840 C838 1.336(18) . ?
C840 C900 1.336(19) . ?
C835 C836 1.478(18) . ?
C835 C904 1.381(17) . ?
C810 C808 1.533(19) . ?
C810 C859 1.560(19) . ?
N33 C817 1.379(17) . ?
N33 C819 1.356(18) . ?
C847 C845 1.41(2) . ?
C847 C848 1.364(19) . ?
C837 C838 1.341(17) . ?
C837 C836 1.348(17) . ?
N41 C886 1.312(19) . ?
C831 C832 1.43(2) . ?
C831 C830 1.32(2) . ?
C838 C839 1.577(17) . ?
C824 C826 1.42(2) . ?
C824 C823 1.431(19) . ?
C833 C828 1.36(2) . ?
C833 C832 1.44(2) . ?
C833 C898 1.39(2) . ?
C817 C885 1.381(18) . ?
C807 C808 1.394(17) . ?
C807 O1 1.399(15) . ?
C807 C863 1.324(19) . ?
C845 C844 1.485(18) . ?
C842 C841 1.36(2) . ?
C842 C834 1.39(2) . ?
C811 C866 1.67(2) . ?
C832 C896 1.43(2) . ?
C827 C826 1.35(2) . ?
C827 C895 1.43(2) . ?
C826 C893 1.495(19) . ?
C852 O12 1.436(17) . ?
C852 C910 1.38(2) . ?
C852 C909 1.33(2) . ?
C818 C887 1.36(2) . ?
C848 C853 1.52(2) . ?
C848 C912 1.410(19) . ?
C802 C804 1.37(2) . ?
C802 C803 1.43(2) . ?
C841 C905 1.579(19) . ?
C841 C904 1.384(18) . ?
C813 C812 1.47(2) . ?
C853 C1E 1.57(2) . ?
C856 C857 1.41(2) . ?
C856 C854 1.40(2) . ?
C820 C819 1.32(2) . ?
C820 C884 1.49(2) . ?
C823 C891 1.25(2) . ?
C812 C966 1.57(3) . ?
C812 C967 1.67(3) . ?
C821 C887 1.37(2) . ?
C821 C886 1.46(2) . ?
C804 C862 1.397(19) . ?
C804 C859 1.53(2) . ?
C839 C902 1.58(2) . ?
C839 C903 1.50(2) . ?
C839 C901 1.55(2) . ?
C803 C860 1.38(2) . ?
C849 C850 1.61(2) . ?
C850 C910 1.56(2) . ?
C814 C815 1.28(2) . ?
C857 C919 1.61(2) . ?
C857 C1K 1.37(2) . ?
C851 C910 1.41(2) . ?
C851 C907 1.32(2) . ?
C822 C892 1.15(2) . ?
C815 C875 1.387(19) . ?
C830 O14 1.431(19) . ?
C861 C862 1.40(2) . ?
C861 C860 1.40(2) . ?
C861 O9 1.389(17) . ?
C860 C866 1.47(2) . ?
O1 C865 1.451(16) . ?
O2 C895 1.377(18) . ?
O2 C897 1.51(2) . ?
O6 C912 1.377(15) . ?
O6 C1D 1.424(16) . ?
N7 C931 1.359(18) . ?
N7 C979 1.29(2) . ?
N8 C930 1.34(2) . ?
N8 C983 1.33(2) . ?
O9 C864 1.464(19) . ?
C874 C870 1.314(18) . ?
C874 C948 1.41(2) . ?
O12 C913 1.456(18) . ?
O14 C13 1.42(2) . ?
C895 C894 1.39(2) . ?
C881 C880 1.40(2) . ?
C881 C875 1.44(2) . ?
C881 C883 1.49(2) . ?
N21 C920 1.319(17) . ?
N21 C992 1.35(2) . ?
C894 C100 1.55(2) . ?
C876 C875 1.38(2) . ?
C876 C877 1.41(2) . ?
C928 C927 1.36(2) . ?
C928 C987 1.40(2) . ?
C941 C943 1.37(2) . ?
C941 C940 1.38(2) . ?
C937 C938 1.63(2) . ?
C937 C936 1.46(2) . ?
C929 C927 1.51(2) . ?
C929 C989 1.39(2) . ?
C929 C991 1.49(3) . ?
C870 C871 1.45(2) . ?
C870 C957 1.384(19) . ?
C871 C872 1.56(2) . ?
C871 C946 1.33(2) . ?
C916 C917 1.37(2) . ?
C916 C915 1.42(2) . ?
C916 C102 1.43(2) . ?
C945 C940 1.43(2) . ?
C945 C1AA 1.18(2) . ?
C944 C942 1.52(2) . ?
C944 C968 1.36(2) . ?
C944 C975 1.42(3) . ?
C879 C880 1.33(3) . ?
C879 C877 1.44(3) . ?
C879 O2AA 1.47(2) . ?
C938 C940 1.375(19) . ?
C938 C971 1.36(2) . ?
C887 C888 1.64(2) . ?
C921 N57 1.47(2) . ?
C921 C922 1.36(2) . ?
C921 C920 1.40(2) . ?
N57 C995 1.32(2) . ?
C932 C933 1.51(3) . ?
C932 C930 1.42(2) . ?
C885 C884 1.39(2) . ?
C919 C1G 1.50(4) . ?
C919 C2R 1.51(3) . ?
C919 C2X 1.60(3) . ?
C943 C976 1.53(2) . ?
C943 C972 1.36(2) . ?
C898 C899 1.26(2) . ?
C935 C939 1.44(2) . ?
C935 C936 1.54(2) . ?
C935 C970 1.40(2) . ?
C905 C906 1.56(3) . ?
C905 C1F 1.49(3) . ?
C905 C1Y 1.56(3) . ?
C917 C918 1.49(2) . ?
C917 C1T 1.48(2) . ?
C924 C920 1.35(2) . ?
C924 C994 1.47(3) . ?
C888 C890 1.47(2) . ?
C888 C889 1.52(3) . ?
C888 C1V 1.60(3) . ?
C914 C915 1.20(2) . ?
C939 C942 1.35(2) . ?
C918 C1U 1.64(3) . ?
C934 C1X 1.24(2) . ?
C923 C922 1.36(3) . ?
C923 C997 1.59(3) . ?
C923 C996 1.53(3) . ?
C877 C878 1.50(3) . ?
C893 C17 1.65(2) . ?
C872 C873 1.59(3) . ?
C927 C925 1.45(2) . ?
C912 C911 1.40(2) . ?
C869 C957 1.22(2) . ?
C878 C1S 1.51(4) . ?
C933 C984 1.41(3) . ?
C933 C985 1.49(3) . ?
C926 C925 1.15(2) . ?
C867 C959 1.19(2) . ?
C942 C977 1.43(2) . ?
C907 C892 1.46(2) . ?
C907 C908 1.44(2) . ?
C868 C2P 1.28(3) . ?
C873 C954 1.47(3) . ?
C896 C100 1.61(2) . ?
C884 C999 1.55(2) . ?
C909 C908 1.40(2) . ?
C931 C930 1.53(2) . ?
C931 C981 1.38(2) . ?
C908 C1E 1.60(3) . ?
C883 C103 1.63(3) . ?
O1AA C970 1.367(18) . ?
O1AA C2K 1.51(2) . ?
N5 C105 1.320(19) . ?
N5 C8 1.291(18) . ?
N6 C104 1.366(19) . ?
N6 C1B 1.405(19) . ?
C952 C951 1.35(2) . ?
C952 C953 1.31(2) . ?
C952 C6 1.50(2) 1_455 ?
O2AA C3AA 1.41(3) . ?
C102 C1 1.31(2) . ?
C951 C950 1.54(2) . ?
C951 C23 1.43(2) . ?
C964 C961 1.48(2) . ?
C947 C946 1.44(2) . ?
C947 C948 1.37(2) . ?
C947 O4AA 1.352(17) . ?
O0AA C956 1.35(2) . ?
O0AA C2O 1.41(2) . ?
C948 C949 1.52(2) . ?
C978 C977 1.20(2) . ?
C103 C3 1.45(2) . ?
O23 C1Z 1.41(2) . ?
O23 C2AA 1.38(2) . ?
C101 C2 1.59(2) . ?
C101 C22 1.57(2) . ?
C101 C24 1.67(2) . ?
C101 C28 1.55(2) . ?
C1 C14 1.40(2) . ?
C1 C990 1.51(2) 1_655 ?
O26 C972 1.325(19) . ?
O26 C973 1.47(3) . ?
C987 C988 1.44(2) . ?
C987 C1U 1.54(2) 1_455 ?
C970 C968 1.37(2) . ?
C2 C10 1.39(2) . ?
C2 C1R 1.38(2) . ?
C3 C19 1.44(2) . ?
C3 C1Z 1.32(3) . ?
C989 C988 1.42(3) . ?
C953 C954 1.37(2) . ?
C4 C10 1.39(2) . ?
C105 C2B 1.36(2) . ?
C104 C2I 1.32(2) . ?
C5 C8 1.384(19) . ?
C5 C25 1.32(2) . ?
C6 C15 1.23(2) . ?
C983 C984 1.42(3) . ?
C7 C12 1.44(2) . ?
C7 C1J 1.43(2) . ?
C7 C1S 1.54(3) . ?
C8 C1B 1.55(2) . ?
C979 C982 1.47(3) . ?
C9 C1P 1.34(2) . ?
C9 C1Q 1.37(3) 1_455 ?
C971 C972 1.42(2) . ?
C11 C1H 1.38(3) . ?
C11 C21 1.45(3) . ?
C11 C2E 1.39(3) . ?
C976 C975 1.67(3) . ?
C960 C961 1.59(2) . ?
C949 C950 1.59(2) . ?
C954 C956 1.48(2) . ?
C12 C19 1.42(2) . ?
C12 C1X 1.35(2) . ?
C14 C1T 1.39(2) . ?
C14 O11 1.34(2) . ?
C16 C1M 1.25(2) . ?
C18 C1O 1.21(2) . ?
C990 C991 1.61(3) . ?
C1A C1L 1.37(2) . ?
C1A C2I 1.36(3) . ?
C1A C2L 1.41(3) . ?
C1B C1L 1.32(2) . ?
C999 C1I 1.53(3) . ?
C999 C998 1.49(3) . ?
C999 C1N 1.62(3) . ?
C1C C1P 1.63(3) . ?
C1C C21 1.72(4) . ?
C988 O8 1.41(2) . ?
C1H C1M 1.39(3) . ?
C1H C27 1.46(2) . ?
C1J C1Z 1.42(3) . ?
C995 C996 1.45(3) . ?
C1K C20 1.41(2) . ?
C981 C980 1.33(3) . ?
C1O C1Q 1.46(3) . ?
C1P C2J 1.39(3) . ?
C961 C962 1.43(3) . ?
C961 C963 1.69(3) . ?
C992 C993 1.47(3) . ?
C956 C23 1.33(2) . ?
C1Q C2F 1.43(3) . ?
C997 C2S 1.44(3) . ?
C997 C2U 1.43(3) . ?
C997 C2Y 1.62(4) . ?
C980 C982 1.33(3) . ?
C980 C35 1.60(3) . ?
C985 C986 1.32(3) . ?
C985 C2T 1.72(4) . ?
C985 C2V 1.39(3) . ?
C1W C994 1.57(3) . ?
C1W C39 1.38(4) . ?
C1W C3A 1.66(4) . ?
C1W C3C 1.47(3) . ?
C993 C994 1.29(3) . ?
O4AA C2A 1.51(2) . ?
O8 C2Q 1.46(2) . ?
O3AA C2J 1.37(2) . ?
O3AA C2N 1.45(2) . ?
O10 C2H 1.41(2) . ?
O10 C38 1.44(3) . ?
O11 C2W 1.50(2) . ?
C25 C2B 1.41(2) . ?
C25 C2D 1.63(2) . ?
C26 C2F 1.37(2) 1_455 ?
C26 C2J 1.42(3) . ?
C27 C2C 1.41(2) . ?
C29 C2C 1.53(3) 1_655 ?
C29 C2G 1.59(3) . ?
C2C C2H 1.35(3) . ?
C2D C2M 1.52(4) . ?
C2D C31 1.37(3) . ?
C2D C0AA 1.52(3) . ?
C2E C2H 1.44(3) . ?
C2F C2G 1.52(3) . ?
C2L C63 1.51(2) . ?
C2L C113 1.53(2) . ?
C2L C349 1.52(2) . ?
C2P C2Z 1.42(4) . ?
C2P C274 1.76(5) . ?
C35 C36 1.55(4) . ?
C35 C37 1.52(3) . ?
C35 C3B 1.50(4) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.662 -0.867 -0.040 12216.9 582.8 ?
