#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016254.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_7016254
loop_
_publ_author_name
'Koshevoy, Igor O.'
'Shakirova, Julia R.'
'Melnikov, Alexei S.'
'Haukka, Matti'
'Tunik, Sergey P.'
'Pakkanen, Tapani A.'
_publ_section_title
;
 Coinage metal complexes of 2-diphenylphosphino-3-methylindole.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7927
_journal_page_last               7933
_journal_paper_doi               10.1039/c1dt10564g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C84 H68 Ag2 Cu2 N4 P4, 2(C H Cl3)'
_chemical_formula_sum            'C86 H70 Ag2 Cl6 Cu2 N4 P4'
_chemical_formula_weight         1838.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.284(2)
_cell_angle_beta                 92.794(2)
_cell_angle_gamma                95.373(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8508(5)
_cell_length_b                   16.2521(6)
_cell_length_c                   18.9675(7)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.17
_cell_volume                     3895.1(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2e (Brandenburg, 2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61774
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.7730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         17947
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0523P)²+5.7330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                11948
_reflns_number_total             17947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10564g.txt
_cod_data_source_block           6
_cod_database_code               7016254
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.77395(3) 0.33045(3) 0.74508(2) 0.02605(10) Uani 1 1 d . . .
Ag2 Ag 0.54485(3) 0.25302(2) 0.72682(2) 0.02142(10) Uani 1 1 d . . .
Cu1 Cu 0.68357(4) 0.39585(3) 0.86534(3) 0.01734(13) Uani 1 1 d . . .
Cu2 Cu 0.66168(4) 0.17342(3) 0.62539(3) 0.01793(13) Uani 1 1 d . . .
Cl1A Cl 0.8087(2) 0.3496(2) 0.3311(2) 0.0547(9) Uani 0.737(5) 1 d PD A 1
Cl2A Cl 0.7480(4) 0.1746(2) 0.2962(2) 0.119(2) Uani 0.737(5) 1 d PD A 1
Cl3A Cl 0.9380(2) 0.2481(2) 0.24580(15) 0.0779(12) Uani 0.737(5) 1 d PD A 1
Cl1B Cl 0.8593(11) 0.3314(8) 0.3224(7) 0.132(8) Uani 0.263(5) 1 d PD A 2
Cl2B Cl 0.6765(6) 0.2240(6) 0.3265(5) 0.084(3) Uani 0.263(5) 1 d PD A 2
Cl3B Cl 0.8422(10) 0.1576(7) 0.2564(6) 0.141(7) Uani 0.263(5) 1 d PD A 2
Cl4 Cl 0.22452(17) -0.01903(16) 0.07674(19) 0.1134(11) Uani 1 1 d D . .
Cl5 Cl 0.14925(19) 0.08615(18) -0.02002(15) 0.1001(9) Uani 1 1 d D . .
Cl6 Cl 0.06184(18) 0.08697(13) 0.11830(12) 0.0782(7) Uani 1 1 d D . .
P1 P 0.89292(9) 0.31066(8) 0.84313(7) 0.0207(3) Uani 1 1 d . . .
P2 P 0.46855(9) 0.37986(7) 0.76722(6) 0.0158(2) Uani 1 1 d . . .
P3 P 0.52033(9) 0.10410(7) 0.73323(7) 0.0182(3) Uani 1 1 d . . .
P4 P 0.77478(9) 0.35506(7) 0.62359(6) 0.0163(2) Uani 1 1 d . . .
N1 N 0.7284(3) 0.3245(2) 0.9246(2) 0.0178(8) Uani 1 1 d . . .
N2 N 0.6475(3) 0.4761(2) 0.8116(2) 0.0175(8) Uani 1 1 d . . .
N3 N 0.7017(3) 0.0879(2) 0.6712(2) 0.0195(8) Uani 1 1 d . . .
N4 N 0.6051(3) 0.2509(2) 0.5766(2) 0.0162(8) Uani 1 1 d . . .
C1 C 0.9746(4) 0.2263(3) 0.8229(3) 0.0228(11) Uani 1 1 d . . .
C2 C 0.9258(4) 0.1471(3) 0.8034(3) 0.0281(12) Uani 1 1 d . . .
H2 H 0.8516 0.1380 0.8020 0.034 Uiso 1 1 calc R . .
C3 C 0.9830(4) 0.0803(4) 0.7856(3) 0.0331(13) Uani 1 1 d . . .
H3 H 0.9481 0.0258 0.7719 0.040 Uiso 1 1 calc R . .
C4 C 1.0913(4) 0.0927(4) 0.7879(3) 0.0382(14) Uani 1 1 d . . .
H4 H 1.1313 0.0468 0.7766 0.046 Uiso 1 1 calc R . .
C5 C 1.1395(4) 0.1713(4) 0.8064(4) 0.0494(18) Uani 1 1 d . . .
H5 H 1.2138 0.1801 0.8076 0.059 Uiso 1 1 calc R . .
C6 C 1.0829(4) 0.2391(4) 0.8234(3) 0.0334(13) Uani 1 1 d . . .
H6 H 1.1179 0.2939 0.8353 0.040 Uiso 1 1 calc R . .
C7 C 0.9845(4) 0.4042(3) 0.8679(3) 0.0261(11) Uani 1 1 d . . .
C8 C 0.9994(4) 0.4589(3) 0.8187(3) 0.0348(13) Uani 1 1 d . . .
H8 H 0.9597 0.4485 0.7742 0.042 Uiso 1 1 calc R . .
C9 C 1.0718(5) 0.5284(4) 0.8342(4) 0.0486(18) Uani 1 1 d . . .
H9 H 1.0822 0.5655 0.8002 0.058 Uiso 1 1 calc R . .
C10 C 1.1284(5) 0.5439(4) 0.8986(5) 0.058(2) Uani 1 1 d . . .
H10 H 1.1783 0.5917 0.9090 0.069 Uiso 1 1 calc R . .
C11 C 1.1136(5) 0.4910(4) 0.9479(4) 0.0507(19) Uani 1 1 d . . .
H11 H 1.1525 0.5025 0.9928 0.061 Uiso 1 1 calc R . .
C12 C 1.0418(4) 0.4204(4) 0.9326(3) 0.0375(14) Uani 1 1 d . . .
H12 H 1.0322 0.3833 0.9667 0.045 Uiso 1 1 calc R . .
C13 C 0.8247(3) 0.2909(3) 0.9202(2) 0.0187(10) Uani 1 1 d . . .
C14 C 0.8450(4) 0.2479(3) 0.9760(2) 0.0207(10) Uani 1 1 d . . .
C15 C 0.9405(4) 0.2065(4) 0.9931(3) 0.0341(13) Uani 1 1 d . . .
H15A H 0.9196 0.1492 1.0011 0.051 Uiso 1 1 calc R . .
H15B H 0.9783 0.2379 1.0362 0.051 Uiso 1 1 calc R . .
H15C H 0.9861 0.2052 0.9530 0.051 Uiso 1 1 calc R . .
C16 C 0.7571(4) 0.2536(3) 1.0185(3) 0.0217(10) Uani 1 1 d . . .
C17 C 0.7292(4) 0.2222(3) 1.0802(3) 0.0270(11) Uani 1 1 d . . .
H17 H 0.7734 0.1882 1.1020 0.032 Uiso 1 1 calc R . .
C18 C 0.6364(4) 0.2413(3) 1.1093(3) 0.0311(12) Uani 1 1 d . . .
H18 H 0.6170 0.2202 1.1514 0.037 Uiso 1 1 calc R . .
C19 C 0.5700(4) 0.2917(3) 1.0774(3) 0.0291(12) Uani 1 1 d . . .
H19 H 0.5074 0.3052 1.0990 0.035 Uiso 1 1 calc R . .
C20 C 0.5947(4) 0.3213(3) 1.0157(3) 0.0234(11) Uani 1 1 d . . .
H20 H 0.5491 0.3542 0.9937 0.028 Uiso 1 1 calc R . .
C21 C 0.6886(4) 0.3023(3) 0.9857(2) 0.0181(10) Uani 1 1 d . . .
C22 C 0.3596(3) 0.3887(3) 0.7056(2) 0.0165(9) Uani 1 1 d . . .
C23 C 0.3747(4) 0.3695(3) 0.6332(3) 0.0216(10) Uani 1 1 d . . .
H23 H 0.4390 0.3503 0.6186 0.026 Uiso 1 1 calc R . .
C24 C 0.2972(4) 0.3780(3) 0.5823(3) 0.0243(11) Uani 1 1 d . . .
H24 H 0.3086 0.3653 0.5329 0.029 Uiso 1 1 calc R . .
C25 C 0.2036(4) 0.4048(3) 0.6033(3) 0.0291(12) Uani 1 1 d . . .
H25 H 0.1506 0.4114 0.5684 0.035 Uiso 1 1 calc R . .
C26 C 0.1864(4) 0.4224(3) 0.6753(3) 0.0275(12) Uani 1 1 d . . .
H26 H 0.1213 0.4403 0.6895 0.033 Uiso 1 1 calc R . .
C27 C 0.2635(4) 0.4140(3) 0.7267(3) 0.0243(11) Uani 1 1 d . . .
H27 H 0.2511 0.4254 0.7759 0.029 Uiso 1 1 calc R . .
C28 C 0.4135(3) 0.3748(3) 0.8536(2) 0.0188(10) Uani 1 1 d . . .
C29 C 0.4065(4) 0.4459(3) 0.9023(3) 0.0231(11) Uani 1 1 d . . .
H29 H 0.4299 0.4995 0.8911 0.028 Uiso 1 1 calc R . .
C30 C 0.3647(4) 0.4382(3) 0.9679(3) 0.0289(12) Uani 1 1 d . . .
H30 H 0.3595 0.4868 1.0014 0.035 Uiso 1 1 calc R . .
C31 C 0.3311(4) 0.3612(3) 0.9844(3) 0.0288(12) Uani 1 1 d . . .
H31 H 0.3022 0.3566 1.0290 0.035 Uiso 1 1 calc R . .
C32 C 0.3392(4) 0.2904(3) 0.9363(3) 0.0268(11) Uani 1 1 d . . .
H32 H 0.3157 0.2370 0.9477 0.032 Uiso 1 1 calc R . .
C33 C 0.3817(4) 0.2970(3) 0.8713(3) 0.0228(11) Uani 1 1 d . . .
H33 H 0.3891 0.2480 0.8388 0.027 Uiso 1 1 calc R . .
C34 C 0.5480(3) 0.4774(3) 0.7788(2) 0.0150(9) Uani 1 1 d . . .
C35 C 0.5310(4) 0.5571(3) 0.7665(2) 0.0187(10) Uani 1 1 d . . .
C36 C 0.4346(4) 0.5882(3) 0.7348(3) 0.0244(11) Uani 1 1 d . . .
H36A H 0.4070 0.5493 0.6922 0.037 Uiso 1 1 calc R . .
H36B H 0.4530 0.6436 0.7216 0.037 Uiso 1 1 calc R . .
H36C H 0.3813 0.5919 0.7700 0.037 Uiso 1 1 calc R . .
C37 C 0.6241(4) 0.6091(3) 0.7930(2) 0.0179(10) Uani 1 1 d . . .
C38 C 0.6554(4) 0.6942(3) 0.7962(3) 0.0264(11) Uani 1 1 d . . .
H38 H 0.6092 0.7298 0.7784 0.032 Uiso 1 1 calc R . .
C39 C 0.7530(4) 0.7258(3) 0.8253(3) 0.0310(12) Uani 1 1 d . . .
H39 H 0.7745 0.7838 0.8281 0.037 Uiso 1 1 calc R . .
C40 C 0.8222(4) 0.6726(3) 0.8512(3) 0.0301(12) Uani 1 1 d . . .
H40 H 0.8900 0.6957 0.8705 0.036 Uiso 1 1 calc R . .
C41 C 0.7942(4) 0.5891(3) 0.8493(3) 0.0218(10) Uani 1 1 d . . .
H41 H 0.8412 0.5540 0.8669 0.026 Uiso 1 1 calc R . .
C42 C 0.6940(4) 0.5570(3) 0.8204(2) 0.0183(10) Uani 1 1 d . . .
C43 C 0.4161(3) 0.0534(3) 0.6687(3) 0.0190(10) Uani 1 1 d . . .
C44 C 0.4269(4) -0.0199(3) 0.6228(3) 0.0254(11) Uani 1 1 d . . .
H44 H 0.4894 -0.0465 0.6258 0.031 Uiso 1 1 calc R . .
C45 C 0.3471(4) -0.0538(4) 0.5732(3) 0.0330(13) Uani 1 1 d . . .
H45 H 0.3551 -0.1031 0.5413 0.040 Uiso 1 1 calc R . .
C46 C 0.2545(4) -0.0160(4) 0.5696(3) 0.0329(13) Uani 1 1 d . . .
H46 H 0.1990 -0.0402 0.5359 0.039 Uiso 1 1 calc R . .
C47 C 0.2434(4) 0.0562(4) 0.6145(3) 0.0328(13) Uani 1 1 d . . .
H47 H 0.1803 0.0820 0.6117 0.039 Uiso 1 1 calc R . .
C48 C 0.3230(4) 0.0914(3) 0.6634(3) 0.0261(11) Uani 1 1 d . . .
H48 H 0.3150 0.1418 0.6940 0.031 Uiso 1 1 calc R . .
C49 C 0.4794(4) 0.0820(3) 0.8191(3) 0.0214(10) Uani 1 1 d . . .
C50 C 0.3893(4) 0.0308(3) 0.8274(3) 0.0284(12) Uani 1 1 d . . .
H50 H 0.3463 0.0048 0.7866 0.034 Uiso 1 1 calc R . .
C51 C 0.3622(5) 0.0176(4) 0.8946(3) 0.0392(14) Uani 1 1 d . . .
H51 H 0.3011 -0.0179 0.9002 0.047 Uiso 1 1 calc R . .
C52 C 0.4245(5) 0.0563(4) 0.9539(3) 0.0411(15) Uani 1 1 d . . .
H52 H 0.4052 0.0476 1.0002 0.049 Uiso 1 1 calc R . .
C53 C 0.5140(5) 0.1073(3) 0.9467(3) 0.0361(14) Uani 1 1 d . . .
H53 H 0.5570 0.1328 0.9877 0.043 Uiso 1 1 calc R . .
C54 C 0.5405(4) 0.1208(3) 0.8797(3) 0.0290(12) Uani 1 1 d . . .
H54 H 0.6012 0.1570 0.8746 0.035 Uiso 1 1 calc R . .
C55 C 0.6340(4) 0.0512(3) 0.7145(3) 0.0202(10) Uani 1 1 d . . .
C56 C 0.6639(4) -0.0239(3) 0.7312(3) 0.0202(10) Uani 1 1 d . . .
C57 C 0.6090(4) -0.0853(3) 0.7722(3) 0.0312(13) Uani 1 1 d . . .
H57A H 0.5734 -0.0551 0.8110 0.047 Uiso 1 1 calc R . .
H57B H 0.6602 -0.1180 0.7923 0.047 Uiso 1 1 calc R . .
H57C H 0.5573 -0.1229 0.7402 0.047 Uiso 1 1 calc R . .
C58 C 0.7580(4) -0.0352(3) 0.6959(3) 0.0205(10) Uani 1 1 d . . .
C59 C 0.8275(4) -0.0973(3) 0.6912(3) 0.0236(11) Uani 1 1 d . . .
H59 H 0.8157 -0.1441 0.7156 0.028 Uiso 1 1 calc R . .
C60 C 0.9130(4) -0.0894(3) 0.6506(3) 0.0257(11) Uani 1 1 d . . .
H60 H 0.9602 -0.1312 0.6470 0.031 Uiso 1 1 calc R . .
C61 C 0.9310(4) -0.0210(3) 0.6148(3) 0.0281(12) Uani 1 1 d . . .
H61 H 0.9904 -0.0173 0.5871 0.034 Uiso 1 1 calc R . .
C62 C 0.8651(4) 0.0419(3) 0.6183(3) 0.0227(11) Uani 1 1 d . . .
H62 H 0.8785 0.0885 0.5939 0.027 Uiso 1 1 calc R . .
C63 C 0.7779(4) 0.0343(3) 0.6590(2) 0.0192(10) Uani 1 1 d . . .
C64 C 0.8721(4) 0.2943(3) 0.5805(2) 0.0185(10) Uani 1 1 d . . .
C65 C 0.8606(4) 0.2622(3) 0.5087(3) 0.0255(11) Uani 1 1 d . . .
H65 H 0.8007 0.2712 0.4806 0.031 Uiso 1 1 calc R . .
C66 C 0.9376(4) 0.2164(3) 0.4778(3) 0.0331(13) Uani 1 1 d . . .
H66 H 0.9298 0.1944 0.4285 0.040 Uiso 1 1 calc R . .
C67 C 1.0250(4) 0.2026(3) 0.5181(3) 0.0288(12) Uani 1 1 d . . .
H67 H 1.0775 0.1721 0.4963 0.035 Uiso 1 1 calc R . .
C68 C 1.0358(4) 0.2333(3) 0.5900(3) 0.0277(12) Uani 1 1 d . . .
H68 H 1.0956 0.2236 0.6179 0.033 Uiso 1 1 calc R . .
C69 C 0.9597(4) 0.2783(3) 0.6217(3) 0.0243(11) Uani 1 1 d . . .
H69 H 0.9668 0.2984 0.6714 0.029 Uiso 1 1 calc R . .
C70 C 0.8188(3) 0.4632(3) 0.6181(2) 0.0173(10) Uani 1 1 d . . .
C71 C 0.9086(4) 0.4876(3) 0.5851(3) 0.0253(11) Uani 1 1 d . . .
H71 H 0.9511 0.4469 0.5644 0.030 Uiso 1 1 calc R . .
C72 C 0.9355(4) 0.5714(3) 0.5825(3) 0.0292(12) Uani 1 1 d . . .
H72 H 0.9973 0.5882 0.5605 0.035 Uiso 1 1 calc R . .
C73 C 0.8743(4) 0.6306(3) 0.6114(3) 0.0304(12) Uani 1 1 d . . .
H73 H 0.8926 0.6879 0.6081 0.037 Uiso 1 1 calc R . .
C74 C 0.7860(4) 0.6071(3) 0.6454(3) 0.0284(12) Uani 1 1 d . . .
H74 H 0.7441 0.6481 0.6662 0.034 Uiso 1 1 calc R . .
C75 C 0.7589(4) 0.5238(3) 0.6490(3) 0.0218(10) Uani 1 1 d . . .
H75 H 0.6987 0.5077 0.6729 0.026 Uiso 1 1 calc R . .
C76 C 0.6571(3) 0.3270(3) 0.5674(2) 0.0174(10) Uani 1 1 d . . .
C77 C 0.6116(4) 0.3602(3) 0.5119(2) 0.0190(10) Uani 1 1 d . . .
C78 C 0.6419(4) 0.4402(3) 0.4833(3) 0.0269(11) Uani 1 1 d . . .
H78A H 0.6107 0.4862 0.5111 0.040 Uiso 1 1 calc R . .
H78B H 0.6164 0.4345 0.4331 0.040 Uiso 1 1 calc R . .
H78C H 0.7183 0.4520 0.4871 0.040 Uiso 1 1 calc R . .
C79 C 0.5249(4) 0.3017(3) 0.4846(2) 0.0195(10) Uani 1 1 d . . .
C80 C 0.4478(4) 0.2989(3) 0.4284(3) 0.0238(11) Uani 1 1 d . . .
H80 H 0.4472 0.3431 0.4007 0.029 Uiso 1 1 calc R . .
C81 C 0.3739(4) 0.2311(3) 0.4145(3) 0.0257(11) Uani 1 1 d . . .
H81 H 0.3223 0.2281 0.3763 0.031 Uiso 1 1 calc R . .
C82 C 0.3731(4) 0.1659(3) 0.4558(3) 0.0257(11) Uani 1 1 d . . .
H82 H 0.3205 0.1200 0.4454 0.031 Uiso 1 1 calc R . .
C83 C 0.4468(4) 0.1670(3) 0.5109(3) 0.0223(10) Uani 1 1 d . . .
H83 H 0.4457 0.1227 0.5386 0.027 Uiso 1 1 calc R . .
C84 C 0.5235(3) 0.2353(3) 0.5251(2) 0.0187(10) Uani 1 1 d . . .
C85 C 0.7976(5) 0.2572(4) 0.2694(4) 0.074(3) Uani 1 1 d D . .
H85 H 0.7555 0.2661 0.2259 0.089 Uiso 1 1 calc R A 1
C86A C 0.1806(10) 0.0751(8) 0.0657(6) 0.034(5) Uani 0.370(18) 1 d PDU B 3
H86A H 0.2362 0.1207 0.0860 0.041 Uiso 0.370(18) 1 calc PR B 3
C86B C 0.1126(11) 0.0295(9) 0.0487(6) 0.089(6) Uani 0.630(18) 1 d PDU B 4
H86B H 0.0574 -0.0162 0.0278 0.107 Uiso 0.630(18) 1 calc PR B 4
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
P4 Ag1 P1 140.72(4) . . yes
P4 Ag1 Cu1 136.01(3) . . ?
P1 Ag1 Cu1 75.20(3) . . ?
P4 Ag1 Ag2 92.75(3) . . ?
P1 Ag1 Ag2 122.75(3) . . ?
Cu1 Ag1 Ag2 74.665(17) . . yes
P2 Ag2 P3 140.22(4) . . yes
P2 Ag2 Cu2 145.53(3) . . ?
P3 Ag2 Cu2 72.24(3) . . ?
P2 Ag2 Ag1 96.33(3) . . ?
P3 Ag2 Ag1 114.82(3) . . ?
Cu2 Ag2 Ag1 69.427(16) . . yes
N1 Cu1 N2 174.09(18) . . yes
N1 Cu1 Ag1 97.88(12) . . ?
N2 Cu1 Ag1 84.41(12) . . ?
N3 Cu2 N4 172.58(17) . . yes
N3 Cu2 Ag2 100.43(12) . . ?
N4 Cu2 Ag2 78.31(11) . . ?
C13 P1 C1 106.8(2) . . ?
C13 P1 C7 108.5(2) . . ?
C1 P1 C7 105.0(2) . . ?
C13 P1 Ag1 111.92(15) . . ?
C1 P1 Ag1 114.79(16) . . ?
C7 P1 Ag1 109.48(18) . . ?
C34 P2 C22 106.7(2) . . ?
C34 P2 C28 104.7(2) . . ?
C22 P2 C28 106.1(2) . . ?
C34 P2 Ag2 119.53(14) . . ?
C22 P2 Ag2 108.53(15) . . ?
C28 P2 Ag2 110.45(15) . . ?
C55 P3 C49 107.5(2) . . ?
C55 P3 C43 106.8(2) . . ?
C49 P3 C43 105.4(2) . . ?
C55 P3 Ag2 113.88(16) . . ?
C49 P3 Ag2 112.79(16) . . ?
C43 P3 Ag2 110.03(15) . . ?
C76 P4 C70 107.8(2) . . ?
C76 P4 C64 105.3(2) . . ?
C70 P4 C64 105.4(2) . . ?
C76 P4 Ag1 118.62(15) . . ?
C70 P4 Ag1 111.29(15) . . ?
C64 P4 Ag1 107.58(15) . . ?
C21 N1 C13 105.2(4) . . ?
C21 N1 Cu1 130.5(3) . . ?
C13 N1 Cu1 123.6(3) . . ?
C42 N2 C34 106.2(4) . . ?
C42 N2 Cu1 124.7(3) . . ?
C34 N2 Cu1 124.3(3) . . ?
C63 N3 C55 105.5(4) . . ?
C63 N3 Cu2 132.4(3) . . ?
C55 N3 Cu2 119.9(3) . . ?
C84 N4 C76 105.7(4) . . ?
C84 N4 Cu2 126.5(3) . . ?
C76 N4 Cu2 124.7(3) . . ?
C2 C1 C6 119.1(5) . . ?
C2 C1 P1 117.8(4) . . ?
C6 C1 P1 123.0(4) . . ?
C1 C2 C3 120.9(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C7 C8 119.3(5) . . ?
C12 C7 P1 122.1(4) . . ?
C8 C7 P1 118.5(4) . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.0(6) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 N1 112.0(4) . . ?
C14 C13 P1 134.0(4) . . ?
N1 C13 P1 114.0(3) . . ?
C13 C14 C16 105.7(4) . . ?
C13 C14 C15 129.0(5) . . ?
C16 C14 C15 125.2(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.5(5) . . ?
C17 C16 C14 133.9(4) . . ?
C21 C16 C14 106.6(4) . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.1(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 118.7(5) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
N1 C21 C20 128.7(4) . . ?
N1 C21 C16 110.4(4) . . ?
C20 C21 C16 120.9(4) . . ?
C23 C22 C27 119.2(4) . . ?
C23 C22 P2 116.9(3) . . ?
C27 C22 P2 123.9(4) . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C29 C28 C33 119.7(4) . . ?
C29 C28 P2 121.9(4) . . ?
C33 C28 P2 118.4(4) . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.3(5) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 N2 111.4(4) . . ?
C35 C34 P2 134.0(4) . . ?
N2 C34 P2 114.5(3) . . ?
C34 C35 C37 105.9(4) . . ?
C34 C35 C36 129.7(4) . . ?
C37 C35 C36 124.4(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 119.3(4) . . ?
C38 C37 C35 133.6(4) . . ?
C42 C37 C35 107.0(4) . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.3(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 121.9(5) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 117.7(5) . . ?
C40 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
N2 C42 C41 129.3(4) . . ?
N2 C42 C37 109.5(4) . . ?
C41 C42 C37 121.2(4) . . ?
C44 C43 C48 119.0(4) . . ?
C44 C43 P3 122.4(4) . . ?
C48 C43 P3 118.5(4) . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 120.4(5) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C50 C49 C54 119.1(5) . . ?
C50 C49 P3 123.3(4) . . ?
C54 C49 P3 117.6(4) . . ?
C51 C50 C49 120.2(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.7(6) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C53 C52 C51 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 119.3(5) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C49 120.8(5) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
N3 C55 C56 112.9(4) . . ?
N3 C55 P3 115.0(3) . . ?
C56 C55 P3 131.9(4) . . ?
C55 C56 C58 104.8(4) . . ?
C55 C56 C57 129.6(4) . . ?
C58 C56 C57 125.4(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 119.2(4) . . ?
C59 C58 C56 133.9(5) . . ?
C63 C58 C56 106.9(4) . . ?
C60 C59 C58 119.1(5) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 120.8(4) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C62 C61 C60 122.1(5) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C61 C62 C63 117.5(5) . . ?
C61 C62 H62 121.2 . . ?
C63 C62 H62 121.2 . . ?
N3 C63 C62 128.8(4) . . ?
N3 C63 C58 109.9(4) . . ?
C62 C63 C58 121.3(4) . . ?
C65 C64 C69 119.5(4) . . ?
C65 C64 P4 121.5(4) . . ?
C69 C64 P4 119.0(4) . . ?
C64 C65 C66 119.5(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C67 C66 C65 120.9(5) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C68 C67 C66 119.7(5) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
C67 C68 C69 120.2(5) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C64 120.2(5) . . ?
C68 C69 H69 119.9 . . ?
C64 C69 H69 119.9 . . ?
C75 C70 C71 119.3(4) . . ?
C75 C70 P4 117.3(3) . . ?
C71 C70 P4 123.4(4) . . ?
C72 C71 C70 119.5(5) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C73 C72 C71 120.8(5) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C72 C73 C74 120.0(5) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 119.7(5) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C70 120.6(5) . . ?
C74 C75 H75 119.7 . . ?
C70 C75 H75 119.7 . . ?
C77 C76 N4 112.2(4) . . ?
C77 C76 P4 134.0(4) . . ?
N4 C76 P4 113.4(3) . . ?
C76 C77 C79 105.1(4) . . ?
C76 C77 C78 130.2(4) . . ?
C79 C77 C78 124.7(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 C79 C80 119.3(4) . . ?
C84 C79 C77 107.5(4) . . ?
C80 C79 C77 133.3(4) . . ?
C81 C80 C79 118.8(4) . . ?
C81 C80 H80 120.6 . . ?
C79 C80 H80 120.6 . . ?
C80 C81 C82 121.0(5) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C83 C82 C81 121.5(5) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C84 118.1(5) . . ?
C82 C83 H83 121.0 . . ?
C84 C83 H83 121.0 . . ?
N4 C84 C83 129.2(4) . . ?
N4 C84 C79 109.4(4) . . ?
C83 C84 C79 121.3(4) . . ?
Cl1B C85 Cl2A 121.9(6) . . ?
Cl2A C85 Cl1A 116.8(4) . . ?
Cl1B C85 Cl3B 121.1(7) . . ?
Cl2A C85 Cl3B 52.3(5) . . ?
Cl1A C85 Cl3B 141.2(5) . . ?
Cl1B C85 Cl3A 77.7(7) . . ?
Cl2A C85 Cl3A 111.3(4) . . ?
Cl1A C85 Cl3A 102.5(4) . . ?
Cl3B C85 Cl3A 61.4(5) . . ?
Cl1B C85 Cl2B 101.9(6) . . ?
Cl1A C85 Cl2B 83.6(4) . . ?
Cl3B C85 Cl2B 95.0(6) . . ?
Cl3A C85 Cl2B 149.4(5) . . ?
Cl1B C85 H85 122.8 . . ?
Cl2A C85 H85 108.7 . . ?
Cl1A C85 H85 108.7 . . ?
Cl3B C85 H85 110.0 . . ?
Cl3A C85 H85 108.7 . . ?
Cl2B C85 H85 97.3 . . ?
Cl5 C86A Cl4 114.9(7) . . ?
Cl5 C86A Cl6 108.8(7) . . ?
Cl4 C86A Cl6 107.7(6) . . ?
Cl5 C86A H86A 108.5 . . ?
Cl4 C86A H86A 108.5 . . ?
Cl6 C86A H86A 108.5 . . ?
Cl6 C86B Cl5 114.2(7) . . ?
Cl6 C86B Cl4 112.0(7) . . ?
Cl5 C86B Cl4 107.9(7) . . ?
Cl6 C86B H86B 107.5 . . ?
Cl5 C86B H86B 107.5 . . ?
Cl4 C86B H86B 107.5 . . ?
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
Ag1 P4 2.3953(12) . yes
Ag1 P1 2.4263(13) . yes
Ag1 Cu1 2.7335(7) . yes
Ag1 Ag2 3.0745(5) . yes
Ag2 P2 2.4071(12) . yes
Ag2 P3 2.4327(12) . yes
Ag2 Cu2 2.7492(7) . yes
Cu1 N1 1.838(4) . yes
Cu1 N2 1.845(4) . yes
Cu2 N3 1.842(4) . yes
Cu2 N4 1.847(4) . yes
Cl1A C85 1.755(7) . ?
Cl2A C85 1.591(7) . ?
Cl3A C85 1.895(7) . ?
Cl1B C85 1.577(10) . ?
Cl2B C85 2.014(9) . ?
Cl3B C85 1.756(10) . ?
Cl4 C86A 1.716(11) . ?
Cl4 C86B 1.798(10) . ?
Cl5 C86A 1.695(11) . ?
Cl5 C86B 1.759(12) . ?
Cl6 C86B 1.698(10) . ?
Cl6 C86A 1.873(11) . ?
P1 C13 1.793(5) . ?
P1 C1 1.812(5) . ?
P1 C7 1.823(5) . ?
P2 C34 1.783(5) . ?
P2 C22 1.809(5) . ?
P2 C28 1.826(5) . ?
P3 C55 1.788(5) . ?
P3 C49 1.810(5) . ?
P3 C43 1.821(5) . ?
P4 C76 1.790(5) . ?
P4 C70 1.814(5) . ?
P4 C64 1.819(5) . ?
N1 C21 1.371(6) . ?
N1 C13 1.399(5) . ?
N2 C42 1.376(6) . ?
N2 C34 1.397(6) . ?
N3 C63 1.377(6) . ?
N3 C55 1.378(6) . ?
N4 C84 1.378(6) . ?
N4 C76 1.387(6) . ?
C1 C2 1.370(7) . ?
C1 C6 1.387(7) . ?
C2 C3 1.378(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.378(8) . ?
C7 C8 1.386(8) . ?
C8 C9 1.382(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.377(6) . ?
C14 C16 1.423(7) . ?
C14 C15 1.497(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(7) . ?
C16 C21 1.417(6) . ?
C17 C18 1.381(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(6) . ?
C20 H20 0.9500 . ?
C22 C23 1.391(6) . ?
C22 C27 1.397(6) . ?
C23 C24 1.385(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.384(7) . ?
C28 C33 1.384(7) . ?
C29 C30 1.398(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.384(6) . ?
C35 C37 1.424(7) . ?
C35 C36 1.511(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.396(7) . ?
C37 C42 1.421(6) . ?
C38 C39 1.369(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.415(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.367(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(7) . ?
C41 H41 0.9500 . ?
C43 C44 1.392(7) . ?
C43 C48 1.402(6) . ?
C44 C45 1.376(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.390(7) . ?
C49 C54 1.395(7) . ?
C50 C51 1.379(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.388(6) . ?
C56 C58 1.424(6) . ?
C56 C57 1.497(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.406(6) . ?
C58 C63 1.421(6) . ?
C59 C60 1.378(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.397(7) . ?
C62 H62 0.9500 . ?
C64 C65 1.382(7) . ?
C64 C69 1.405(6) . ?
C65 C66 1.394(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.384(7) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C75 1.388(6) . ?
C70 C71 1.391(6) . ?
C71 C72 1.383(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.370(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.378(7) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.380(6) . ?
C77 C79 1.419(7) . ?
C77 C78 1.506(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C84 1.412(6) . ?
C79 C80 1.413(7) . ?
C80 C81 1.372(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.406(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.372(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.399(7) . ?
C83 H83 0.9500 . ?
C85 H85 1.0000 . ?
C86A H86A 1.0000 . ?
C86B H86B 1.0000 . ?
