#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012796.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_7012796
loop_
_publ_author_name
'Kamimura, Sou'
'Kuwata, Shigeki'
'Iwasaki, Masakazu'
'Ishii, Youichi'
_publ_section_title
;
 Syntheses, structures and solution behaviour of cyclotriphosphato
 complexes of Pd(ii), Pt(ii) and Pt(iv)
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2666
_journal_paper_doi               10.1039/b301223a
_journal_year                    2003
_chemical_formula_moiety         (PPN)[Pd(P3O9)(PMePh2)2]
_chemical_formula_sum            'C64 H59 N2 O9 P7 Pd'
_chemical_formula_weight         1323.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Apr  3 14:01:19 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                106.07(2)
_cell_angle_beta                 97.30(4)
_cell_angle_gamma                109.98(3)
_cell_formula_units_Z            2
_cell_length_a                   12.690(6)
_cell_length_b                   14.844(4)
_cell_length_c                   18.925(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.9
_cell_volume                     3121(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14880
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.28
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            paleyellowprismatic
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.408
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9596
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.0365
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00016|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0354
_reflns_number_gt                9596
_reflns_number_total             14327
_cod_data_source_file            b301223a.txt
_cod_data_source_block           (PPN)[Pd(P3O9)(PMePh2)2](2)
_cod_original_formula_sum        'C64 H59 N2 O9 P7 Pd '
_cod_database_code               7012796
#BEGIN Tags that were not found in dictionaries:
_reflns_threshold_criterion      F^2^>3.0\s(F^2^)
#END Tags that were not found in dictionaries
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd(1) Pd 0.14794(2) 0.22906(2) 0.95014(1) 0.02878(6) Uani 1.00 d . . .
P(1) P -0.06148(6) 0.17596(6) 0.81010(4) 0.0320(2) Uani 1.00 d . . .
P(2) P 0.05520(7) 0.04137(6) 0.78891(4) 0.0321(2) Uani 1.00 d . . .
P(3) P 0.14705(7) 0.22700(7) 0.75570(5) 0.0411(2) Uani 1.00 d . . .
P(4) P 0.31397(6) 0.22447(6) 1.00021(4) 0.0310(2) Uani 1.00 d . . .
P(5) P 0.14593(7) 0.35486(6) 1.04738(5) 0.0378(2) Uani 1.00 d . . .
P(6) P 0.32335(7) 0.67664(6) 1.54269(4) 0.0344(2) Uani 1.00 d . . .
P(7) P 0.28048(7) 0.71010(6) 1.39791(4) 0.0323(2) Uani 1.00 d . . .
O(1) O -0.0044(2) 0.2284(1) 0.8937(1) 0.0372(6) Uani 1.00 d . . .
O(2) O 0.1248(2) 0.0886(1) 0.8703(1) 0.0351(6) Uani 1.00 d . . .
O(3) O 0.2293(2) 0.2878(2) 0.8302(1) 0.0515(7) Uani 1.00 d . . .
O(4) O -0.1785(2) 0.1691(2) 0.7852(1) 0.0434(6) Uani 1.00 d . . .
O(5) O -0.0606(2) 0.0637(1) 0.7863(1) 0.0325(5) Uani 1.00 d . . .
O(6) O 0.0248(2) -0.0671(1) 0.7509(1) 0.0476(7) Uani 1.00 d . . .
O(7) O 0.1193(2) 0.1060(2) 0.7407(1) 0.0388(6) Uani 1.00 d . . .
O(8) O 0.1681(2) 0.2473(2) 0.6864(1) 0.0642(9) Uani 1.00 d . . .
O(9) O 0.0200(2) 0.2266(2) 0.7624(1) 0.0399(6) Uani 1.00 d . . .
N(1) N 0.3300(2) 0.6696(2) 1.4585(1) 0.0380(7) Uani 1.00 d . . .
N(2) N 0.3272(6) 0.7865(6) 1.8492(6) 0.252(5) Uani 1.00 d . . .
C(1) C 0.2911(3) 0.1129(2) 1.0278(2) 0.0344(8) Uani 1.00 d . . .
C(2) C 0.3787(3) 0.0795(3) 1.0393(2) 0.049(1) Uani 1.00 d . . .
C(3) C 0.3579(4) -0.0070(3) 1.0602(2) 0.060(1) Uani 1.00 d . . .
C(4) C 0.2525(4) -0.0581(3) 1.0702(2) 0.062(1) Uani 1.00 d . . .
C(5) C 0.1648(3) -0.0259(3) 1.0582(2) 0.056(1) Uani 1.00 d . . .
C(6) C 0.1833(3) 0.0588(2) 1.0366(2) 0.0426(9) Uani 1.00 d . . .
C(7) C 0.4210(2) 0.3329(2) 1.0776(2) 0.0344(8) Uani 1.00 d . . .
C(8) C 0.4572(3) 0.4275(2) 1.0683(2) 0.0379(9) Uani 1.00 d . . .
C(9) C 0.5407(3) 0.5123(2) 1.1240(2) 0.0468(10) Uani 1.00 d . . .
C(10) C 0.5902(3) 0.5038(3) 1.1898(2) 0.056(1) Uani 1.00 d . . .
C(11) C 0.5550(3) 0.4112(3) 1.1997(2) 0.064(1) Uani 1.00 d . . .
C(12) C 0.4701(3) 0.3252(2) 1.1440(2) 0.050(1) Uani 1.00 d . . .
C(13) C 0.3896(3) 0.2107(3) 0.9254(2) 0.0437(9) Uani 1.00 d . . .
C(14) C 0.2073(3) 0.4808(2) 1.0407(2) 0.0406(9) Uani 1.00 d . . .
C(15) C 0.2389(3) 0.4910(2) 0.9753(2) 0.0427(9) Uani 1.00 d . . .
C(16) C 0.2751(3) 0.5855(3) 0.9657(2) 0.055(1) Uani 1.00 d . . .
C(17) C 0.2799(3) 0.6696(3) 1.0224(3) 0.060(1) Uani 1.00 d . . .
C(18) C 0.2483(3) 0.6609(3) 1.0876(2) 0.065(1) Uani 1.00 d . . .
C(19) C 0.2111(3) 0.5672(3) 1.0972(2) 0.055(1) Uani 1.00 d . . .
C(20) C 0.1996(3) 0.3580(2) 1.1420(2) 0.0406(9) Uani 1.00 d . . .
C(21) C 0.2906(3) 0.4395(2) 1.1973(2) 0.0497(10) Uani 1.00 d . . .
C(22) C 0.3240(4) 0.4326(3) 1.2675(2) 0.066(1) Uani 1.00 d . . .
C(23) C 0.2693(4) 0.3465(3) 1.2832(2) 0.074(1) Uani 1.00 d . . .
C(24) C 0.1785(4) 0.2648(3) 1.2292(2) 0.070(1) Uani 1.00 d . . .
C(25) C 0.1449(3) 0.2708(3) 1.1593(2) 0.054(1) Uani 1.00 d . . .
C(26) C -0.0034(3) 0.3361(3) 1.0452(2) 0.057(1) Uani 1.00 d . . .
C(27) C 0.4586(3) 0.7649(2) 1.6080(2) 0.0433(9) Uani 1.00 d . . .
C(28) C 0.4725(3) 0.7808(3) 1.6849(2) 0.068(1) Uani 1.00 d . . .
C(29) C 0.5759(4) 0.8512(3) 1.7357(2) 0.093(2) Uani 1.00 d . . .
C(30) C 0.6640(4) 0.9040(4) 1.7098(3) 0.103(2) Uani 1.00 d . . .
C(31) C 0.6517(4) 0.8878(4) 1.6341(3) 0.097(2) Uani 1.00 d . . .
C(32) C 0.5484(3) 0.8188(3) 1.5828(2) 0.063(1) Uani 1.00 d . . .
C(33) C 0.2985(3) 0.5536(2) 1.5516(2) 0.0379(8) Uani 1.00 d . . .
C(34) C 0.2449(3) 0.5241(3) 1.6060(2) 0.049(1) Uani 1.00 d . . .
C(35) C 0.2310(3) 0.4304(3) 1.6130(2) 0.064(1) Uani 1.00 d . . .
C(36) C 0.2708(4) 0.3674(3) 1.5670(3) 0.074(1) Uani 1.00 d . . .
C(37) C 0.3237(4) 0.3956(3) 1.5136(3) 0.073(2) Uani 1.00 d . . .
C(38) C 0.3378(3) 0.4892(3) 1.5051(2) 0.055(1) Uani 1.00 d . . .
C(39) C 0.2105(3) 0.7130(2) 1.5722(2) 0.0375(8) Uani 1.00 d . . .
C(40) C 0.2332(3) 0.8110(3) 1.6201(2) 0.054(1) Uani 1.00 d . . .
C(41) C 0.1438(4) 0.8382(3) 1.6357(2) 0.070(1) Uani 1.00 d . . .
C(42) C 0.0316(4) 0.7698(3) 1.6048(2) 0.066(1) Uani 1.00 d . . .
C(43) C 0.0074(3) 0.6733(3) 1.5567(2) 0.057(1) Uani 1.00 d . . .
C(44) C 0.0963(3) 0.6450(2) 1.5399(2) 0.0453(10) Uani 1.00 d . . .
C(45) C 0.2451(3) 0.8186(2) 1.4368(2) 0.0373(9) Uani 1.00 d . . .
C(46) C 0.3358(3) 0.9091(2) 1.4857(2) 0.050(1) Uani 1.00 d . . .
C(47) C 0.3142(4) 0.9929(3) 1.5209(2) 0.066(1) Uani 1.00 d . . .
C(48) C 0.2044(5) 0.9888(3) 1.5082(3) 0.077(2) Uani 1.00 d . . .
C(49) C 0.1144(4) 0.9017(3) 1.4601(3) 0.075(2) Uani 1.00 d . . .
C(50) C 0.1347(3) 0.8157(3) 1.4248(2) 0.052(1) Uani 1.00 d . . .
C(51) C 0.3909(3) 0.7513(2) 1.3495(2) 0.0375(8) Uani 1.00 d . . .
C(52) C 0.3868(3) 0.8157(3) 1.3095(2) 0.056(1) Uani 1.00 d . . .
C(53) C 0.4732(4) 0.8470(4) 1.2725(2) 0.075(2) Uani 1.00 d . . .
C(54) C 0.5617(3) 0.8140(4) 1.2758(2) 0.072(1) Uani 1.00 d . . .
C(55) C 0.5670(3) 0.7507(3) 1.3157(2) 0.061(1) Uani 1.00 d . . .
C(56) C 0.4820(3) 0.7193(2) 1.3524(2) 0.0453(10) Uani 1.00 d . . .
C(57) C 0.1523(2) 0.6095(2) 1.3313(2) 0.0333(8) Uani 1.00 d . . .
C(58) C 0.1070(3) 0.5157(2) 1.3407(2) 0.0462(10) Uani 1.00 d . . .
C(59) C 0.0047(3) 0.4407(3) 1.2920(2) 0.056(1) Uani 1.00 d . . .
C(60) C -0.0529(3) 0.4594(3) 1.2345(2) 0.056(1) Uani 1.00 d . . .
C(61) C -0.0071(3) 0.5513(3) 1.2238(2) 0.054(1) Uani 1.00 d . . .
C(62) C 0.0960(3) 0.6268(2) 1.2716(2) 0.0443(9) Uani 1.00 d . . .
C(63) C 0.2702(5) 0.8287(5) 1.8465(4) 0.109(2) Uani 1.00 d . . .
C(64) C 0.1925(6) 0.8722(5) 1.8472(3) 0.135(3) Uani 1.00 d . . .
H(1) H 0.4528 0.1152 1.0330 0.0594 Uiso 1.00 calc . . .
H(2) H 0.4181 -0.0304 1.0675 0.0722 Uiso 1.00 calc . . .
H(3) H 0.2397 -0.1159 1.0855 0.0750 Uiso 1.00 calc . . .
H(4) H 0.0909 -0.0619 1.0647 0.0675 Uiso 1.00 calc . . .
H(5) H 0.1219 0.0802 1.0278 0.0509 Uiso 1.00 calc . . .
H(6) H 0.4237 0.4337 1.0230 0.0454 Uiso 1.00 calc . . .
H(7) H 0.5645 0.5767 1.1173 0.0561 Uiso 1.00 calc . . .
H(8) H 0.6485 0.5621 1.2281 0.0675 Uiso 1.00 calc . . .
H(9) H 0.5888 0.4056 1.2452 0.0770 Uiso 1.00 calc . . .
H(10) H 0.4458 0.2613 1.1515 0.0597 Uiso 1.00 calc . . .
H(11) H 0.4142 0.2719 0.9139 0.0524 Uiso 1.00 calc . . .
H(12) H 0.3392 0.1556 0.8814 0.0524 Uiso 1.00 calc . . .
H(13) H 0.4550 0.1976 0.9417 0.0524 Uiso 1.00 calc . . .
H(14) H 0.2361 0.4331 0.9366 0.0512 Uiso 1.00 calc . . .
H(15) H 0.2962 0.5921 0.9204 0.0658 Uiso 1.00 calc . . .
H(16) H 0.3056 0.7343 1.0162 0.0724 Uiso 1.00 calc . . .
H(17) H 0.2519 0.7194 1.1262 0.0774 Uiso 1.00 calc . . .
H(18) H 0.1880 0.5610 1.1421 0.0654 Uiso 1.00 calc . . .
H(19) H 0.3299 0.4997 1.1869 0.0596 Uiso 1.00 calc . . .
H(20) H 0.3858 0.4886 1.3052 0.0790 Uiso 1.00 calc . . .
H(21) H 0.2937 0.3428 1.3315 0.0882 Uiso 1.00 calc . . .
H(22) H 0.1396 0.2051 1.2402 0.0834 Uiso 1.00 calc . . .
H(23) H 0.0830 0.2144 1.1220 0.0647 Uiso 1.00 calc . . .
H(24) H -0.0062 0.3878 1.0869 0.0688 Uiso 1.00 calc . . .
H(25) H -0.0440 0.2710 1.0485 0.0688 Uiso 1.00 calc . . .
H(26) H -0.0383 0.3396 0.9992 0.0688 Uiso 1.00 calc . . .
H(27) H 0.4112 0.7436 1.7028 0.0820 Uiso 1.00 calc . . .
H(28) H 0.5852 0.8626 1.7885 0.1118 Uiso 1.00 calc . . .
H(29) H 0.7347 0.9523 1.7447 0.1237 Uiso 1.00 calc . . .
H(30) H 0.7141 0.9240 1.6164 0.1167 Uiso 1.00 calc . . .
H(31) H 0.5396 0.8085 1.5303 0.0753 Uiso 1.00 calc . . .
H(32) H 0.2179 0.5681 1.6383 0.0589 Uiso 1.00 calc . . .
H(33) H 0.1937 0.4099 1.6498 0.0771 Uiso 1.00 calc . . .
H(34) H 0.2617 0.3035 1.5722 0.0889 Uiso 1.00 calc . . .
H(35) H 0.3512 0.3514 1.4819 0.0871 Uiso 1.00 calc . . .
H(36) H 0.3742 0.5086 1.4678 0.0663 Uiso 1.00 calc . . .
H(37) H 0.3108 0.8589 1.6419 0.0649 Uiso 1.00 calc . . .
H(38) H 0.1597 0.9052 1.6683 0.0839 Uiso 1.00 calc . . .
H(39) H -0.0299 0.7893 1.6168 0.0789 Uiso 1.00 calc . . .
H(40) H -0.0705 0.6261 1.5350 0.0679 Uiso 1.00 calc . . .
H(41) H 0.0796 0.5784 1.5061 0.0543 Uiso 1.00 calc . . .
H(42) H 0.4127 0.9124 1.4946 0.0598 Uiso 1.00 calc . . .
H(43) H 0.3760 1.0537 1.5541 0.0792 Uiso 1.00 calc . . .
H(44) H 0.1900 1.0468 1.5330 0.0933 Uiso 1.00 calc . . .
H(45) H 0.0381 0.8998 1.4508 0.0899 Uiso 1.00 calc . . .
H(46) H 0.0722 0.7549 1.3923 0.0630 Uiso 1.00 calc . . .
H(47) H 0.3254 0.8384 1.3073 0.0674 Uiso 1.00 calc . . .
H(48) H 0.4707 0.8912 1.2449 0.0897 Uiso 1.00 calc . . .
H(49) H 0.6203 0.8353 1.2503 0.0862 Uiso 1.00 calc . . .
H(50) H 0.6290 0.7287 1.3180 0.0726 Uiso 1.00 calc . . .
H(51) H 0.4854 0.6754 1.3800 0.0542 Uiso 1.00 calc . . .
H(52) H 0.1461 0.5029 1.3807 0.0553 Uiso 1.00 calc . . .
H(53) H -0.0258 0.3760 1.2981 0.0666 Uiso 1.00 calc . . .
H(54) H -0.1244 0.4086 1.2022 0.0673 Uiso 1.00 calc . . .
H(55) H -0.0463 0.5633 1.1835 0.0644 Uiso 1.00 calc . . .
H(56) H 0.1279 0.6900 1.2637 0.0530 Uiso 1.00 calc . . .
H(57) H 0.1849 0.8962 1.8976 0.1631 Uiso 1.00 calc . . .
H(58) H 0.1199 0.8233 1.8153 0.1631 Uiso 1.00 calc . . .
H(59) H 0.2182 0.9280 1.8294 0.1631 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Pd Pd -0.999 1.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P(4) Pd(1) P(5) 98.38(3) . . . yes
P(4) Pd(1) O(1) 174.77(6) . . . yes
P(4) Pd(1) O(2) 83.37(6) . . . yes
P(5) Pd(1) O(1) 86.25(6) . . . yes
P(5) Pd(1) O(2) 166.56(6) . . . yes
O(1) Pd(1) O(2) 92.69(7) . . . yes
O(1) P(1) O(4) 116.8(1) . . . yes
O(1) P(1) O(5) 107.4(1) . . . yes
O(1) P(1) O(9) 109.8(1) . . . yes
O(4) P(1) O(5) 109.8(1) . . . yes
O(4) P(1) O(9) 110.3(1) . . . yes
O(5) P(1) O(9) 101.5(1) . . . yes
O(2) P(2) O(5) 107.4(1) . . . yes
O(2) P(2) O(6) 117.6(1) . . . yes
O(2) P(2) O(7) 109.1(1) . . . yes
O(5) P(2) O(6) 109.6(1) . . . yes
O(5) P(2) O(7) 101.4(1) . . . yes
O(6) P(2) O(7) 110.5(1) . . . yes
O(3) P(3) O(7) 108.5(1) . . . yes
O(3) P(3) O(8) 122.4(1) . . . yes
O(3) P(3) O(9) 108.7(1) . . . yes
O(7) P(3) O(8) 108.0(1) . . . yes
O(7) P(3) O(9) 99.4(1) . . . yes
O(8) P(3) O(9) 107.5(1) . . . yes
Pd(1) P(4) C(1) 112.1(1) . . . yes
Pd(1) P(4) C(7) 120.7(1) . . . yes
Pd(1) P(4) C(13) 106.6(1) . . . yes
C(1) P(4) C(7) 107.1(1) . . . yes
C(1) P(4) C(13) 105.8(1) . . . yes
C(7) P(4) C(13) 103.2(1) . . . yes
Pd(1) P(5) C(14) 114.6(1) . . . yes
Pd(1) P(5) C(20) 116.7(1) . . . yes
Pd(1) P(5) C(26) 108.2(1) . . . yes
C(14) P(5) C(20) 110.5(1) . . . yes
C(14) P(5) C(26) 102.7(2) . . . yes
C(20) P(5) C(26) 102.4(2) . . . yes
N(1) P(6) C(27) 110.4(1) . . . yes
N(1) P(6) C(33) 109.0(1) . . . yes
N(1) P(6) C(39) 114.4(1) . . . yes
C(27) P(6) C(33) 106.8(1) . . . yes
C(27) P(6) C(39) 108.5(2) . . . yes
C(33) P(6) C(39) 107.4(1) . . . yes
N(1) P(7) C(45) 115.3(1) . . . yes
N(1) P(7) C(51) 107.5(1) . . . yes
N(1) P(7) C(57) 110.1(1) . . . yes
C(45) P(7) C(51) 106.0(1) . . . yes
C(45) P(7) C(57) 107.7(1) . . . yes
C(51) P(7) C(57) 110.1(1) . . . yes
Pd(1) O(1) P(1) 126.3(1) . . . yes
Pd(1) O(2) P(2) 127.6(1) . . . yes
P(1) O(5) P(2) 124.1(1) . . . yes
P(2) O(7) P(3) 125.6(1) . . . yes
P(1) O(9) P(3) 128.1(1) . . . yes
P(6) N(1) P(7) 135.4(2) . . . yes
P(4) C(1) C(2) 121.2(2) . . . yes
P(4) C(1) C(6) 119.8(2) . . . yes
C(2) C(1) C(6) 119.0(3) . . . yes
C(1) C(2) C(3) 119.7(3) . . . yes
C(2) C(3) C(4) 120.7(3) . . . yes
C(3) C(4) C(5) 119.9(3) . . . yes
C(4) C(5) C(6) 120.2(3) . . . yes
C(1) C(6) C(5) 120.5(3) . . . yes
P(4) C(7) C(8) 117.9(2) . . . yes
P(4) C(7) C(12) 123.1(2) . . . yes
C(8) C(7) C(12) 119.0(3) . . . yes
C(7) C(8) C(9) 120.7(3) . . . yes
C(8) C(9) C(10) 120.0(3) . . . yes
C(9) C(10) C(11) 119.8(3) . . . yes
C(10) C(11) C(12) 120.7(3) . . . yes
C(7) C(12) C(11) 119.8(3) . . . yes
P(5) C(14) C(15) 119.5(2) . . . yes
P(5) C(14) C(19) 121.1(3) . . . yes
C(15) C(14) C(19) 119.1(3) . . . yes
C(14) C(15) C(16) 120.5(3) . . . yes
C(15) C(16) C(17) 119.4(4) . . . yes
C(16) C(17) C(18) 120.9(3) . . . yes
C(17) C(18) C(19) 120.0(3) . . . yes
C(14) C(19) C(18) 120.1(3) . . . yes
P(5) C(20) C(21) 125.1(3) . . . yes
P(5) C(20) C(25) 116.6(2) . . . yes
C(21) C(20) C(25) 118.3(3) . . . yes
C(20) C(21) C(22) 119.7(3) . . . yes
C(21) C(22) C(23) 121.0(3) . . . yes
C(22) C(23) C(24) 120.2(4) . . . yes
C(23) C(24) C(25) 119.2(4) . . . yes
C(20) C(25) C(24) 121.5(3) . . . yes
P(6) C(27) C(28) 119.9(3) . . . yes
P(6) C(27) C(32) 120.7(3) . . . yes
C(28) C(27) C(32) 119.4(3) . . . yes
C(27) C(28) C(29) 120.0(4) . . . yes
C(28) C(29) C(30) 119.9(4) . . . yes
C(29) C(30) C(31) 120.5(4) . . . yes
C(30) C(31) C(32) 120.2(4) . . . yes
C(27) C(32) C(31) 120.0(4) . . . yes
P(6) C(33) C(34) 121.6(3) . . . yes
P(6) C(33) C(38) 118.9(2) . . . yes
C(34) C(33) C(38) 119.5(3) . . . yes
C(33) C(34) C(35) 120.0(3) . . . yes
C(34) C(35) C(36) 120.0(4) . . . yes
C(35) C(36) C(37) 120.6(4) . . . yes
C(36) C(37) C(38) 120.3(4) . . . yes
C(33) C(38) C(37) 119.6(3) . . . yes
P(6) C(39) C(40) 122.0(2) . . . yes
P(6) C(39) C(44) 118.8(2) . . . yes
C(40) C(39) C(44) 118.9(3) . . . yes
C(39) C(40) C(41) 120.0(3) . . . yes
C(40) C(41) C(42) 120.7(4) . . . yes
C(41) C(42) C(43) 120.2(4) . . . yes
C(42) C(43) C(44) 119.9(3) . . . yes
C(39) C(44) C(43) 120.4(3) . . . yes
P(7) C(45) C(46) 117.2(2) . . . yes
P(7) C(45) C(50) 123.9(2) . . . yes
C(46) C(45) C(50) 118.7(3) . . . yes
C(45) C(46) C(47) 120.4(3) . . . yes
C(46) C(47) C(48) 120.1(4) . . . yes
C(47) C(48) C(49) 120.7(4) . . . yes
C(48) C(49) C(50) 119.9(4) . . . yes
C(45) C(50) C(49) 120.2(3) . . . yes
P(7) C(51) C(52) 120.4(2) . . . yes
P(7) C(51) C(56) 120.2(2) . . . yes
C(52) C(51) C(56) 119.4(3) . . . yes
C(51) C(52) C(53) 119.6(3) . . . yes
C(52) C(53) C(54) 120.0(4) . . . yes
C(53) C(54) C(55) 120.9(4) . . . yes
C(54) C(55) C(56) 119.6(4) . . . yes
C(51) C(56) C(55) 120.6(3) . . . yes
P(7) C(57) C(58) 120.2(2) . . . yes
P(7) C(57) C(62) 120.1(2) . . . yes
C(58) C(57) C(62) 119.6(3) . . . yes
C(57) C(58) C(59) 120.0(3) . . . yes
C(58) C(59) C(60) 120.2(3) . . . yes
C(59) C(60) C(61) 120.1(3) . . . yes
C(60) C(61) C(62) 120.4(3) . . . yes
C(57) C(62) C(61) 119.7(3) . . . yes
N(2) C(63) C(64) 172.8(9) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd(1) P(4) 2.229(1) . . yes
Pd(1) P(5) 2.2397(8) . . yes
Pd(1) O(1) 2.081(2) . . yes
Pd(1) O(2) 2.107(2) . . yes
P(1) O(1) 1.509(2) . . yes
P(1) O(4) 1.459(2) . . yes
P(1) O(5) 1.605(2) . . yes
P(1) O(9) 1.591(2) . . yes
P(2) O(2) 1.508(2) . . yes
P(2) O(5) 1.611(2) . . yes
P(2) O(6) 1.456(2) . . yes
P(2) O(7) 1.599(2) . . yes
P(3) O(3) 1.473(2) . . yes
P(3) O(7) 1.640(2) . . yes
P(3) O(8) 1.461(2) . . yes
P(3) O(9) 1.631(2) . . yes
P(4) C(1) 1.814(3) . . yes
P(4) C(7) 1.810(3) . . yes
P(4) C(13) 1.812(3) . . yes
P(5) C(14) 1.811(3) . . yes
P(5) C(20) 1.816(3) . . yes
P(5) C(26) 1.812(4) . . yes
P(6) N(1) 1.582(3) . . yes
P(6) C(27) 1.794(3) . . yes
P(6) C(33) 1.803(3) . . yes
P(6) C(39) 1.795(3) . . yes
P(7) N(1) 1.590(2) . . yes
P(7) C(45) 1.805(3) . . yes
P(7) C(51) 1.797(3) . . yes
P(7) C(57) 1.801(3) . . yes
N(2) C(63) 1.112(7) . . yes
C(1) C(2) 1.379(4) . . yes
C(1) C(6) 1.388(4) . . yes
C(2) C(3) 1.396(5) . . yes
C(3) C(4) 1.361(5) . . yes
C(4) C(5) 1.371(5) . . yes
C(5) C(6) 1.381(4) . . yes
C(7) C(8) 1.389(4) . . yes
C(7) C(12) 1.382(4) . . yes
C(8) C(9) 1.374(4) . . yes
C(9) C(10) 1.379(5) . . yes
C(10) C(11) 1.367(5) . . yes
C(11) C(12) 1.389(4) . . yes
C(14) C(15) 1.379(4) . . yes
C(14) C(19) 1.406(4) . . yes
C(15) C(16) 1.391(4) . . yes
C(16) C(17) 1.380(5) . . yes
C(17) C(18) 1.370(6) . . yes
C(18) C(19) 1.380(5) . . yes
C(20) C(21) 1.389(4) . . yes
C(20) C(25) 1.393(4) . . yes
C(21) C(22) 1.384(5) . . yes
C(22) C(23) 1.363(5) . . yes
C(23) C(24) 1.380(5) . . yes
C(24) C(25) 1.373(5) . . yes
C(27) C(28) 1.385(5) . . yes
C(27) C(32) 1.375(4) . . yes
C(28) C(29) 1.387(5) . . yes
C(29) C(30) 1.363(7) . . yes
C(30) C(31) 1.365(7) . . yes
C(31) C(32) 1.385(5) . . yes
C(33) C(34) 1.393(4) . . yes
C(33) C(38) 1.382(5) . . yes
C(34) C(35) 1.387(5) . . yes
C(35) C(36) 1.368(6) . . yes
C(36) C(37) 1.365(6) . . yes
C(37) C(38) 1.396(5) . . yes
C(39) C(40) 1.392(4) . . yes
C(39) C(44) 1.387(4) . . yes
C(40) C(41) 1.367(5) . . yes
C(41) C(42) 1.368(5) . . yes
C(42) C(43) 1.372(5) . . yes
C(43) C(44) 1.375(5) . . yes
C(45) C(46) 1.405(4) . . yes
C(45) C(50) 1.373(4) . . yes
C(46) C(47) 1.373(5) . . yes
C(47) C(48) 1.361(6) . . yes
C(48) C(49) 1.372(6) . . yes
C(49) C(50) 1.393(5) . . yes
C(51) C(52) 1.384(4) . . yes
C(51) C(56) 1.392(4) . . yes
C(52) C(53) 1.390(5) . . yes
C(53) C(54) 1.373(6) . . yes
C(54) C(55) 1.372(5) . . yes
C(55) C(56) 1.374(5) . . yes
C(57) C(58) 1.385(4) . . yes
C(57) C(62) 1.390(4) . . yes
C(58) C(59) 1.384(4) . . yes
C(59) C(60) 1.378(5) . . yes
C(60) C(61) 1.371(5) . . yes
C(61) C(62) 1.387(4) . . yes
C(63) C(64) 1.349(7) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) C(5) 3.437(4) . 2_557 ?
O(1) C(4) 3.583(5) . 2_557 ?
O(2) C(64) 3.530(6) . 1_544 ?
O(3) C(9) 3.176(4) . 2_667 ?
O(3) C(10) 3.315(4) . 2_667 ?
O(4) C(52) 3.110(4) . 2_567 ?
O(4) C(62) 3.369(4) . 2_567 ?
O(4) C(18) 3.414(4) . 2_567 ?
O(4) C(30) 3.509(5) . 1_444 ?
O(5) C(30) 3.329(5) . 1_444 ?
O(5) C(5) 3.482(4) . 2_557 ?
O(6) C(41) 3.099(4) . 1_544 ?
O(6) C(64) 3.147(6) . 1_544 ?
O(6) C(42) 3.164(4) . 1_544 ?
O(6) C(24) 3.331(4) . 2_557 ?
O(8) C(35) 3.292(4) . 1_554 ?
O(8) C(55) 3.357(5) . 2_667 ?
O(8) C(36) 3.374(5) . 1_554 ?
O(9) C(62) 3.170(4) . 2_567 ?
O(9) C(61) 3.298(4) . 2_567 ?
O(9) C(50) 3.599(4) . 2_567 ?
N(2) C(12) 3.512(7) . 2_668 ?
N(2) C(2) 3.597(8) . 2_668 ?
C(8) C(16) 3.596(5) . 2_667 ?
C(9) C(16) 3.523(5) . 2_667 ?
C(9) C(15) 3.568(5) . 2_667 ?
C(17) C(26) 3.543(5) . 2_567 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd(1) P(4) C(1) C(2) 161.2(2) . . . . yes
Pd(1) P(4) C(1) C(6) -17.8(3) . . . . yes
Pd(1) P(4) C(7) C(8) -53.0(3) . . . . yes
Pd(1) P(4) C(7) C(12) 128.8(3) . . . . yes
Pd(1) P(5) C(14) C(15) 6.7(3) . . . . yes
Pd(1) P(5) C(14) C(19) 179.5(2) . . . . yes
Pd(1) P(5) C(20) C(21) 121.8(3) . . . . yes
Pd(1) P(5) C(20) C(25) -57.5(3) . . . . yes
Pd(1) O(1) P(1) O(4) 168.7(1) . . . . yes
Pd(1) O(1) P(1) O(5) 44.8(2) . . . . yes
Pd(1) O(1) P(1) O(9) -64.7(2) . . . . yes
Pd(1) O(2) P(2) O(5) -39.1(2) . . . . yes
Pd(1) O(2) P(2) O(6) -163.2(1) . . . . yes
Pd(1) O(2) P(2) O(7) 70.1(2) . . . . yes
P(1) O(1) Pd(1) P(4) 14.3(8) . . . . yes
P(1) O(1) Pd(1) P(5) 166.7(1) . . . . yes
P(1) O(1) Pd(1) O(2) -26.8(2) . . . . yes
P(1) O(5) P(2) O(2) 61.5(2) . . . . yes
P(1) O(5) P(2) O(6) -169.7(1) . . . . yes
P(1) O(5) P(2) O(7) -52.8(2) . . . . yes
P(1) O(9) P(3) O(3) -66.5(2) . . . . yes
P(1) O(9) P(3) O(7) 46.8(2) . . . . yes
P(1) O(9) P(3) O(8) 159.2(2) . . . . yes
P(2) O(2) Pd(1) P(4) -152.7(1) . . . . yes
P(2) O(2) Pd(1) P(5) 109.0(2) . . . . yes
P(2) O(2) Pd(1) O(1) 23.9(2) . . . . yes
P(2) O(5) P(1) O(1) -64.7(2) . . . . yes
P(2) O(5) P(1) O(4) 167.2(1) . . . . yes
P(2) O(5) P(1) O(9) 50.5(2) . . . . yes
P(2) O(7) P(3) O(3) 64.9(2) . . . . yes
P(2) O(7) P(3) O(8) -160.5(2) . . . . yes
P(2) O(7) P(3) O(9) -48.5(2) . . . . yes
P(3) O(7) P(2) O(2) -60.7(2) . . . . yes
P(3) O(7) P(2) O(5) 52.4(2) . . . . yes
P(3) O(7) P(2) O(6) 168.6(1) . . . . yes
P(3) O(9) P(1) O(1) 65.0(2) . . . . yes
P(3) O(9) P(1) O(4) -164.8(2) . . . . yes
P(3) O(9) P(1) O(5) -48.5(2) . . . . yes
P(4) Pd(1) P(5) C(14) 93.8(1) . . . . yes
P(4) Pd(1) P(5) C(20) -37.5(1) . . . . yes
P(4) Pd(1) P(5) C(26) -152.3(1) . . . . yes
P(4) C(1) C(2) C(3) -179.7(3) . . . . yes
P(4) C(1) C(6) C(5) -179.5(3) . . . . yes
P(4) C(7) C(8) C(9) -178.0(3) . . . . yes
P(4) C(7) C(12) C(11) 177.6(3) . . . . yes
P(5) Pd(1) P(4) C(1) 107.0(1) . . . . yes
P(5) Pd(1) P(4) C(7) -20.7(1) . . . . yes
P(5) Pd(1) P(4) C(13) -137.7(1) . . . . yes
P(5) C(14) C(15) C(16) 173.4(2) . . . . yes
P(5) C(14) C(19) C(18) -174.0(3) . . . . yes
P(5) C(20) C(21) C(22) -179.7(3) . . . . yes
P(5) C(20) C(25) C(24) 180.0(3) . . . . yes
P(6) N(1) P(7) C(45) 22.7(3) . . . . yes
P(6) N(1) P(7) C(51) 140.7(2) . . . . yes
P(6) N(1) P(7) C(57) -99.4(2) . . . . yes
P(6) C(27) C(28) C(29) -178.2(4) . . . . yes
P(6) C(27) C(32) C(31) 179.0(4) . . . . yes
P(6) C(33) C(34) C(35) -177.7(3) . . . . yes
P(6) C(33) C(38) C(37) 177.2(3) . . . . yes
P(6) C(39) C(40) C(41) 174.2(3) . . . . yes
P(6) C(39) C(44) C(43) -174.9(3) . . . . yes
P(7) N(1) P(6) C(27) -105.8(2) . . . . yes
P(7) N(1) P(6) C(33) 137.1(2) . . . . yes
P(7) N(1) P(6) C(39) 16.9(3) . . . . yes
P(7) C(45) C(46) C(47) -176.2(3) . . . . yes
P(7) C(45) C(50) C(49) 176.7(3) . . . . yes
P(7) C(51) C(52) C(53) 179.8(3) . . . . yes
P(7) C(51) C(56) C(55) -179.8(3) . . . . yes
P(7) C(57) C(58) C(59) 176.2(3) . . . . yes
P(7) C(57) C(62) C(61) -175.4(3) . . . . yes
O(1) Pd(1) P(4) C(1) -100.9(7) . . . . yes
O(1) Pd(1) P(4) C(7) 131.5(7) . . . . yes
O(1) Pd(1) P(4) C(13) 14.4(7) . . . . yes
O(1) Pd(1) P(5) C(14) -83.7(1) . . . . yes
O(1) Pd(1) P(5) C(20) 144.9(1) . . . . yes
O(1) Pd(1) P(5) C(26) 30.1(2) . . . . yes
O(2) Pd(1) P(4) C(1) -59.6(1) . . . . yes
O(2) Pd(1) P(4) C(7) 172.8(1) . . . . yes
O(2) Pd(1) P(4) C(13) 55.7(1) . . . . yes
O(2) Pd(1) P(5) C(14) -169.6(3) . . . . yes
O(2) Pd(1) P(5) C(20) 59.0(3) . . . . yes
O(2) Pd(1) P(5) C(26) -55.7(3) . . . . yes
N(1) P(6) C(27) C(28) -178.5(3) . . . . yes
N(1) P(6) C(27) C(32) 2.8(4) . . . . yes
N(1) P(6) C(33) C(34) -154.4(3) . . . . yes
N(1) P(6) C(33) C(38) 28.3(3) . . . . yes
N(1) P(6) C(39) C(40) -103.8(3) . . . . yes
N(1) P(6) C(39) C(44) 69.3(3) . . . . yes
N(1) P(7) C(45) C(46) 61.8(3) . . . . yes
N(1) P(7) C(45) C(50) -114.2(3) . . . . yes
N(1) P(7) C(51) C(52) -161.6(3) . . . . yes
N(1) P(7) C(51) C(56) 17.7(3) . . . . yes
N(1) P(7) C(57) C(58) 4.2(3) . . . . yes
N(1) P(7) C(57) C(62) -178.1(2) . . . . yes
C(1) P(4) C(7) C(8) 177.2(2) . . . . yes
C(1) P(4) C(7) C(12) -1.1(3) . . . . yes
C(1) C(2) C(3) C(4) -0.8(6) . . . . yes
C(1) C(6) C(5) C(4) -0.8(5) . . . . yes
C(2) C(1) P(4) C(7) -64.2(3) . . . . yes
C(2) C(1) P(4) C(13) 45.4(3) . . . . yes
C(2) C(1) C(6) C(5) 1.4(5) . . . . yes
C(2) C(3) C(4) C(5) 1.4(6) . . . . yes
C(3) C(2) C(1) C(6) -0.6(5) . . . . yes
C(3) C(4) C(5) C(6) -0.6(6) . . . . yes
C(6) C(1) P(4) C(7) 116.8(3) . . . . yes
C(6) C(1) P(4) C(13) -133.6(3) . . . . yes
C(7) C(8) C(9) C(10) 0.4(5) . . . . yes
C(7) C(12) C(11) C(10) 0.4(6) . . . . yes
C(8) C(7) P(4) C(13) 65.8(3) . . . . yes
C(8) C(7) C(12) C(11) -0.6(5) . . . . yes
C(8) C(9) C(10) C(11) -0.7(6) . . . . yes
C(9) C(8) C(7) C(12) 0.3(5) . . . . yes
C(9) C(10) C(11) C(12) 0.3(6) . . . . yes
C(12) C(7) P(4) C(13) -112.4(3) . . . . yes
C(14) P(5) C(20) C(21) -11.4(3) . . . . yes
C(14) P(5) C(20) C(25) 169.3(3) . . . . yes
C(14) C(15) C(16) C(17) 0.5(5) . . . . yes
C(14) C(19) C(18) C(17) 0.9(6) . . . . yes
C(15) C(14) P(5) C(20) 141.1(3) . . . . yes
C(15) C(14) P(5) C(26) -110.3(3) . . . . yes
C(15) C(14) C(19) C(18) -1.2(5) . . . . yes
C(15) C(16) C(17) C(18) -0.8(6) . . . . yes
C(16) C(15) C(14) C(19) 0.5(5) . . . . yes
C(16) C(17) C(18) C(19) 0.1(6) . . . . yes
C(19) C(14) P(5) C(20) -46.2(3) . . . . yes
C(19) C(14) P(5) C(26) 62.4(3) . . . . yes
C(20) C(21) C(22) C(23) 0.5(6) . . . . yes
C(20) C(25) C(24) C(23) -0.8(6) . . . . yes
C(21) C(20) P(5) C(26) -120.2(3) . . . . yes
C(21) C(20) C(25) C(24) 0.6(6) . . . . yes
C(21) C(22) C(23) C(24) -0.7(7) . . . . yes
C(22) C(21) C(20) C(25) -0.5(5) . . . . yes
C(22) C(23) C(24) C(25) 0.8(7) . . . . yes
C(25) C(20) P(5) C(26) 60.5(3) . . . . yes
C(27) P(6) C(33) C(34) 86.3(3) . . . . yes
C(27) P(6) C(33) C(38) -91.1(3) . . . . yes
C(27) P(6) C(39) C(40) 20.0(3) . . . . yes
C(27) P(6) C(39) C(44) -167.0(2) . . . . yes
C(27) C(28) C(29) C(30) -0.5(8) . . . . yes
C(27) C(32) C(31) C(30) -1.2(8) . . . . yes
C(28) C(27) P(6) C(33) -60.1(3) . . . . yes
C(28) C(27) P(6) C(39) 55.4(3) . . . . yes
C(28) C(27) C(32) C(31) 0.3(6) . . . . yes
C(28) C(29) C(30) C(31) -0.4(9) . . . . yes
C(29) C(28) C(27) C(32) 0.5(6) . . . . yes
C(29) C(30) C(31) C(32) 1.2(9) . . . . yes
C(32) C(27) P(6) C(33) 121.2(3) . . . . yes
C(32) C(27) P(6) C(39) -123.3(3) . . . . yes
C(33) P(6) C(39) C(40) 135.1(3) . . . . yes
C(33) P(6) C(39) C(44) -51.8(3) . . . . yes
C(33) C(34) C(35) C(36) 0.6(5) . . . . yes
C(33) C(38) C(37) C(36) 0.4(6) . . . . yes
C(34) C(33) P(6) C(39) -29.9(3) . . . . yes
C(34) C(33) C(38) C(37) -0.2(5) . . . . yes
C(34) C(35) C(36) C(37) -0.4(6) . . . . yes
C(35) C(34) C(33) C(38) -0.3(5) . . . . yes
C(35) C(36) C(37) C(38) -0.1(7) . . . . yes
C(38) C(33) P(6) C(39) 152.7(3) . . . . yes
C(39) C(40) C(41) C(42) 0.2(6) . . . . yes
C(39) C(44) C(43) C(42) 0.8(5) . . . . yes
C(40) C(39) C(44) C(43) -1.6(5) . . . . yes
C(40) C(41) C(42) C(43) -1.0(7) . . . . yes
C(41) C(40) C(39) C(44) 1.1(5) . . . . yes
C(41) C(42) C(43) C(44) 0.5(6) . . . . yes
C(45) P(7) C(51) C(52) -37.8(3) . . . . yes
C(45) P(7) C(51) C(56) 141.6(3) . . . . yes
C(45) P(7) C(57) C(58) -122.3(3) . . . . yes
C(45) P(7) C(57) C(62) 55.4(3) . . . . yes
C(45) C(46) C(47) C(48) -0.2(6) . . . . yes
C(45) C(50) C(49) C(48) -1.4(7) . . . . yes
C(46) C(45) P(7) C(51) -57.1(3) . . . . yes
C(46) C(45) P(7) C(57) -174.9(2) . . . . yes
C(46) C(45) C(50) C(49) 0.8(5) . . . . yes
C(46) C(47) C(48) C(49) -0.4(7) . . . . yes
C(47) C(46) C(45) C(50) 0.1(5) . . . . yes
C(47) C(48) C(49) C(50) 1.3(7) . . . . yes
C(50) C(45) P(7) C(51) 126.9(3) . . . . yes
C(50) C(45) P(7) C(57) 9.1(3) . . . . yes
C(51) P(7) C(57) C(58) 122.5(3) . . . . yes
C(51) P(7) C(57) C(62) -59.7(3) . . . . yes
C(51) C(52) C(53) C(54) 0.0(6) . . . . yes
C(51) C(56) C(55) C(54) 0.0(6) . . . . yes
C(52) C(51) P(7) C(57) 78.5(3) . . . . yes
C(52) C(51) C(56) C(55) -0.4(5) . . . . yes
C(52) C(53) C(54) C(55) -0.5(7) . . . . yes
C(53) C(52) C(51) C(56) 0.5(5) . . . . yes
C(53) C(54) C(55) C(56) 0.5(6) . . . . yes
C(56) C(51) P(7) C(57) -102.2(3) . . . . yes
C(57) C(58) C(59) C(60) -0.7(6) . . . . yes
C(57) C(62) C(61) C(60) -0.9(5) . . . . yes
C(58) C(57) C(62) C(61) 2.4(5) . . . . yes
C(58) C(59) C(60) C(61) 2.2(6) . . . . yes
C(59) C(58) C(57) C(62) -1.5(5) . . . . yes
C(59) C(60) C(61) C(62) -1.4(6) . . . . yes
C(59) C(60) C(61) C(62) -1.4(6) . . . . yes
