#------------------------------------------------------------------------------
#$Date: 2025-10-06 12:04:23 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302709 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/49/1574909.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_1574909
loop_
_publ_author_name
'Peter, Blessing D.'
'Yi, Qiuhao'
'Luo, Zhixun'
_publ_section_title
;
 Studying how small silver clusters grow and their optical properties.
;
_journal_issue                   34
_journal_name_full               Nanoscale
_journal_page_first              19821
_journal_page_last               19827
_journal_paper_doi               10.1039/d5nr01269d
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C68 H56 Ag N4 P4, C H2 Cl2, C O3, 0.5[], 1[]'
_chemical_formula_sum            'C70 H58 Ag Cl2 N4 O3 P4'
_chemical_formula_weight         1305.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-12-26 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.997(4)
_cell_angle_beta                 91.482(4)
_cell_angle_gamma                96.769(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9418(6)
_cell_length_b                   13.8033(7)
_cell_length_c                   19.6503(9)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      26.7640
_cell_measurement_theta_min      1.4730
_cell_volume                     3214.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -26.00   0.50    5.00    --    5.00  45.00 162.70   54
  2  ω     62.00  88.00   0.50    5.00    --    5.00  45.00 162.70   52
  3  ω     24.00  69.00   0.50    5.00    --  -10.80  45.00 -18.72   90
  4  ω     46.00  78.00   0.50    5.00    --  -10.80  45.00 120.00   64
  5  ω    -84.00 -44.00   0.50    5.00    --  -10.80  45.00  60.00   80
  6  ω    -17.00  75.00   0.50    5.00    --  -10.80  45.00  60.00  184
  7  ω   -100.00  28.00   0.50    5.00    --  -10.80  45.00 120.00  256
  8  ω     44.00  78.00   0.50    5.00    --  -10.80  45.00 179.95   68
  9  ω   -100.00  32.00   0.50    5.00    --  -10.80  45.00 179.95  264
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0308257000
_diffrn_orient_matrix_UB_12      -0.0160936000
_diffrn_orient_matrix_UB_13      -0.0275389000
_diffrn_orient_matrix_UB_21      0.0359509000
_diffrn_orient_matrix_UB_22      -0.0211763000
_diffrn_orient_matrix_UB_23      0.0232798000
_diffrn_orient_matrix_UB_31      -0.0365756000
_diffrn_orient_matrix_UB_32      -0.0443997000
_diffrn_orient_matrix_UB_33      -0.0019885000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51543
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.160
_diffrn_reflns_theta_min         1.486
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.239
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         17264
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1735
_refine_ls_R_factor_gt           0.1139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1720P)²+12.7323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2995
_refine_ls_wR_factor_ref         0.3364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10287
_reflns_number_total             17264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nr01269d2.cif
_cod_data_source_block           mx11325_sq
_cod_depositor_comments
'Adding full bibliography for 1574898--1574913.cif.'
_cod_database_code               1574909
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHAgClNOP
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C17-C12 = C17-C16 = C16-C15 = C15-C14 = C14-C13 = C13-C12
 1.39 with sigma of 0.01
 H11-H58
 2.1 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C70) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66),
 C67(H67), C68(H68)
;
_platon_squeeze_void_probe_radius 1.20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.806
_oxdiff_exptl_absorpt_empirical_full_min 0.451
loop_
_space_group_symop_operation_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_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
Ag1 Ag 0.50786(4) 0.24032(4) 0.25327(3) 0.03070(17) Uani 1 1 d . . . . .
P1 P 0.66930(15) 0.38232(13) 0.26748(10) 0.0347(4) Uani 1 1 d . . . . .
P2 P 0.58755(15) 0.07730(13) 0.27508(10) 0.0332(4) Uani 1 1 d . . . . .
P3 P 0.41806(16) 0.24054(14) 0.13332(10) 0.0364(4) Uani 1 1 d . . . . .
P4 P 0.35942(15) 0.26214(14) 0.34415(10) 0.0341(4) Uani 1 1 d . . . . .
N1 N 0.8081(7) 0.2631(6) 0.2167(5) 0.061(2) Uani 1 1 d . . . . .
N2 N 0.3949(6) -0.0015(6) 0.3289(4) 0.0529(18) Uani 1 1 d . . . . .
N3 N 0.4875(9) 0.1639(7) 0.0086(5) 0.076(3) Uani 1 1 d . . . . .
N4 N 0.3832(8) 0.3311(5) 0.4827(4) 0.063(2) Uani 1 1 d . U . . .
C1 C 0.7922(6) 0.3576(6) 0.2194(4) 0.0407(17) Uani 1 1 d . . . . .
C2 C 0.8631(9) 0.4291(8) 0.1881(7) 0.082(4) Uani 1 1 d . . . . .
H2 H 0.846510 0.494772 0.187589 0.098 Uiso 1 1 calc R U . . .
C3 C 0.9601(13) 0.4026(12) 0.1570(9) 0.120(6) Uani 1 1 d . . . . .
H3 H 1.014516 0.450494 0.139075 0.144 Uiso 1 1 calc R U . . .
C4 C 0.9738(14) 0.3039(13) 0.1534(8) 0.114(6) Uani 1 1 d . . . . .
H4 H 1.034534 0.282332 0.129289 0.137 Uiso 1 1 calc R U . . .
C5 C 0.9017(12) 0.2413(9) 0.1836(7) 0.084(4) Uani 1 1 d . . . . .
H5 H 0.915501 0.174898 0.182489 0.101 Uiso 1 1 calc R U . . .
C6 C 0.7313(6) 0.4073(5) 0.3533(4) 0.0380(16) Uani 1 1 d . . . . .
C7 C 0.8467(8) 0.4119(9) 0.3681(5) 0.066(3) Uani 1 1 d . . . . .
H7 H 0.897482 0.404525 0.332508 0.079 Uiso 1 1 calc R U . . .
C8 C 0.8872(10) 0.4269(11) 0.4339(6) 0.087(4) Uani 1 1 d . . . . .
H8 H 0.965714 0.428488 0.443845 0.104 Uiso 1 1 calc R U . . .
C9 C 0.8145(10) 0.4395(8) 0.4853(5) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.843050 0.454318 0.530365 0.084 Uiso 1 1 calc R U . . .
C10 C 0.7019(9) 0.4309(7) 0.4718(5) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.651157 0.436655 0.507739 0.069 Uiso 1 1 calc R U . . .
C11 C 0.6623(7) 0.4143(6) 0.4082(4) 0.0479(19) Uani 1 1 d . . . . .
H11 H 0.582905 0.406948 0.400199 0.057 Uiso 1 1 calc DR U . . .
C12 C 0.6466(6) 0.5030(5) 0.2391(4) 0.0386(16) Uani 1 1 d D . . . .
C13 C 0.6860(11) 0.5880(5) 0.2728(5) 0.069(3) Uani 1 1 d D . . . .
H13 H 0.724279 0.584941 0.315558 0.083 Uiso 1 1 calc R U . . .
C14 C 0.6720(13) 0.6780(7) 0.2470(6) 0.093(4) Uani 1 1 d D . . . .
H14 H 0.703713 0.735627 0.270875 0.112 Uiso 1 1 calc R U . . .
C15 C 0.6126(9) 0.6846(7) 0.1870(5) 0.067(3) Uani 1 1 d D . . . .
H15 H 0.603492 0.745977 0.167798 0.081 Uiso 1 1 calc R U . . .
C16 C 0.5668(9) 0.5988(7) 0.1560(6) 0.075(3) Uani 1 1 d D . . . .
H16 H 0.520813 0.601638 0.116063 0.090 Uiso 1 1 calc R U . . .
C17 C 0.5845(8) 0.5090(7) 0.1801(5) 0.063(3) Uani 1 1 d D . . . .
H17 H 0.553934 0.451266 0.155899 0.076 Uiso 1 1 calc R U . . .
C18 C 0.6676(6) 0.0729(6) 0.3553(4) 0.0385(16) Uani 1 1 d . . . . .
C19 C 0.7433(7) 0.1517(6) 0.3721(4) 0.0472(19) Uani 1 1 d . . . . .
H19 H 0.754914 0.204671 0.341886 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8035(8) 0.1546(8) 0.4334(5) 0.061(2) Uani 1 1 d . . . . .
H20 H 0.855042 0.210367 0.445412 0.073 Uiso 1 1 calc R U . . .
C21 C 0.7897(7) 0.0789(8) 0.4764(5) 0.058(2) Uani 1 1 d . . . . .
H21 H 0.834057 0.080472 0.517382 0.069 Uiso 1 1 calc R U . . .
C22 C 0.7121(8) 0.0002(8) 0.4610(5) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.699908 -0.051751 0.492087 0.075 Uiso 1 1 calc R U . . .
C23 C 0.6510(8) -0.0033(7) 0.3997(5) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.597884 -0.058370 0.388304 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6770(6) 0.0244(5) 0.2133(4) 0.0354(15) Uani 1 1 d . . . . .
C25 C 0.7592(7) -0.0347(6) 0.2324(5) 0.0453(18) Uani 1 1 d . . . . .
H25 H 0.772870 -0.046910 0.279120 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8212(7) -0.0757(7) 0.1824(5) 0.058(2) Uani 1 1 d . . . . .
H26 H 0.875751 -0.117339 0.195224 0.069 Uiso 1 1 calc R U . . .
C27 C 0.8038(8) -0.0564(7) 0.1149(5) 0.057(2) Uani 1 1 d . . . . .
H27 H 0.845708 -0.085037 0.081157 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7262(9) 0.0041(7) 0.0963(5) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.716411 0.019417 0.049772 0.069 Uiso 1 1 calc R U . . .
C29 C 0.6613(8) 0.0436(6) 0.1451(5) 0.050(2) Uani 1 1 d . . . . .
H29 H 0.605857 0.083871 0.131504 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4721(6) -0.0222(5) 0.2842(4) 0.0353(15) Uani 1 1 d . . . . .
C31 C 0.4601(7) -0.1084(5) 0.2458(4) 0.0432(18) Uani 1 1 d . . . . .
H31 H 0.515910 -0.121231 0.214393 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3662(7) -0.1752(6) 0.2538(5) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.356996 -0.235013 0.228519 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2868(7) -0.1538(7) 0.2985(5) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.220698 -0.198074 0.304282 0.067 Uiso 1 1 calc R U . . .
C34 C 0.3039(8) -0.0665(8) 0.3353(5) 0.058(2) Uani 1 1 d . . . . .
H34 H 0.248384 -0.052266 0.366581 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5144(7) 0.2240(6) 0.0653(4) 0.0390(16) Uani 1 1 d . . . . .
C36 C 0.6225(7) 0.2749(7) 0.0735(5) 0.050(2) Uani 1 1 d . . . . .
H36 H 0.641885 0.316075 0.112331 0.060 Uiso 1 1 calc R U . . .
C37 C 0.6999(9) 0.2642(8) 0.0245(7) 0.071(3) Uani 1 1 d . . . . .
H37 H 0.773938 0.297341 0.030280 0.085 Uiso 1 1 calc R U . . .
C38 C 0.6739(10) 0.2078(9) -0.0318(7) 0.074(3) Uani 1 1 d . . . . .
H38 H 0.727196 0.199502 -0.065830 0.088 Uiso 1 1 calc R U . . .
C39 C 0.5622(9) 0.1624(8) -0.0364(6) 0.067(3) Uani 1 1 d . . . . .
H39 H 0.540179 0.126834 -0.077343 0.081 Uiso 1 1 calc R U . . .
C40 C 0.3006(6) 0.1456(6) 0.1152(4) 0.0363(15) Uani 1 1 d . . . . .
C41 C 0.3113(8) 0.0565(6) 0.1418(4) 0.0470(19) Uani 1 1 d . . . . .
H41 H 0.377722 0.045460 0.166700 0.056 Uiso 1 1 calc R U . . .
C42 C 0.2227(10) -0.0178(7) 0.1318(5) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.229259 -0.080152 0.150240 0.074 Uiso 1 1 calc R U . . .
C43 C 0.1252(8) -0.0032(7) 0.0957(5) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.066056 -0.055087 0.088981 0.065 Uiso 1 1 calc R U . . .
C44 C 0.1150(8) 0.0872(8) 0.0698(5) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.047422 0.098746 0.046306 0.071 Uiso 1 1 calc R U . . .
C45 C 0.2028(7) 0.1609(6) 0.0779(4) 0.0439(18) Uani 1 1 d . . . . .
H45 H 0.197024 0.222484 0.058067 0.053 Uiso 1 1 calc R U . . .
C46 C 0.3617(7) 0.3528(6) 0.1088(4) 0.0388(16) Uani 1 1 d . . . . .
C47 C 0.3807(7) 0.3977(6) 0.0481(4) 0.0475(19) Uani 1 1 d . . . . .
H47 H 0.423633 0.369379 0.014685 0.057 Uiso 1 1 calc R U . . .
C48 C 0.3376(9) 0.4842(7) 0.0353(6) 0.066(3) Uani 1 1 d . . . . .
H48 H 0.353106 0.516399 -0.006319 0.079 Uiso 1 1 calc R U . . .
C49 C 0.2721(9) 0.5245(7) 0.0827(6) 0.066(3) Uani 1 1 d . . . . .
H49 H 0.241197 0.583412 0.073602 0.080 Uiso 1 1 calc R U . . .
C50 C 0.2531(9) 0.4793(9) 0.1414(6) 0.067(3) Uani 1 1 d . . . . .
H50 H 0.207985 0.506764 0.173979 0.081 Uiso 1 1 calc R U . . .
C51 C 0.2978(8) 0.3923(7) 0.1563(4) 0.053(2) Uani 1 1 d . . . . .
H51 H 0.284027 0.361548 0.198637 0.064 Uiso 1 1 calc R U . . .
C52 C 0.4092(6) 0.2640(6) 0.4334(4) 0.0384(16) Uani 1 1 d . . . . .
C53 C 0.4806(7) 0.1955(6) 0.4512(4) 0.0443(18) Uani 1 1 d . . . . .
H53 H 0.501403 0.150496 0.418045 0.053 Uiso 1 1 calc R U . . .
C54 C 0.5210(8) 0.1933(7) 0.5175(5) 0.057(2) Uani 1 1 d . . . . .
H54 H 0.570042 0.146616 0.529690 0.069 Uiso 1 1 calc R U . . .
C55 C 0.4919(8) 0.2562(7) 0.5653(5) 0.055(2) Uani 1 1 d . . . . .
H55 H 0.515843 0.252625 0.611609 0.066 Uiso 1 1 calc R U . . .
C56 C 0.4257(8) 0.3265(7) 0.5439(6) 0.061(3) Uani 1 1 d . . . . .
H56 H 0.410188 0.374685 0.576314 0.073 Uiso 1 1 calc R U . . .
C57 C 0.3107(6) 0.3823(6) 0.3360(4) 0.0368(15) Uani 1 1 d . . . . .
C58 C 0.3909(6) 0.4543(6) 0.3293(4) 0.0390(16) Uani 1 1 d . . . . .
H58 H 0.467380 0.441570 0.330093 0.047 Uiso 1 1 calc DR U . . .
C59 C 0.3671(8) 0.5435(8) 0.3214(5) 0.059(2) Uani 1 1 d . . . . .
H59 H 0.427018 0.594836 0.318236 0.071 Uiso 1 1 calc R U . . .
C60 C 0.2562(9) 0.5653(7) 0.3175(5) 0.061(2) Uani 1 1 d . . . . .
H60 H 0.240340 0.630229 0.310160 0.073 Uiso 1 1 calc R U . . .
C61 C 0.1710(8) 0.4919(7) 0.3244(5) 0.054(2) Uani 1 1 d . . . . .
H61 H 0.094828 0.505546 0.323155 0.065 Uiso 1 1 calc R U . . .
C62 C 0.1952(6) 0.3982(6) 0.3331(5) 0.0446(18) Uani 1 1 d . . . . .
H62 H 0.136837 0.345728 0.336990 0.053 Uiso 1 1 calc R U . . .
C63 C 0.2274(6) 0.1796(5) 0.3460(4) 0.0373(16) Uani 1 1 d . . . . .
C64 C 0.1733(6) 0.1546(6) 0.4044(4) 0.0443(18) Uani 1 1 d . . . . .
H64 H 0.204299 0.180089 0.446959 0.053 Uiso 1 1 calc R U . . .
C65 C 0.0746(8) 0.0928(8) 0.4023(6) 0.066(3) Uani 1 1 d . . . . .
H65 H 0.038090 0.076649 0.443675 0.080 Uiso 1 1 calc R U . . .
C66 C 0.0281(8) 0.0547(7) 0.3437(6) 0.064(3) Uani 1 1 d . . . . .
H66 H -0.040511 0.012060 0.343256 0.077 Uiso 1 1 calc R U . . .
C67 C 0.0805(9) 0.0780(9) 0.2855(6) 0.071(3) Uani 1 1 d . . . . .
H67 H 0.048217 0.051209 0.243645 0.085 Uiso 1 1 calc R U . . .
C68 C 0.1822(8) 0.1410(8) 0.2851(5) 0.060(2) Uani 1 1 d . . . . .
H68 H 0.218559 0.156543 0.243588 0.072 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8471(5) 0.8125(5) 0.3934(3) 0.155(2) Uani 1 1 d . . . . .
Cl2 Cl 1.0472(5) 0.7190(6) 0.4151(3) 0.170(2) Uani 1 1 d . . . . .
C70 C 0.942(2) 0.733(2) 0.3545(15) 0.206(12) Uani 1 1 d . U . . .
H70A H 0.900538 0.669026 0.341377 0.247 Uiso 1 1 calc R U . . .
H70B H 0.975760 0.763392 0.313211 0.247 Uiso 1 1 calc R U . . .
O1 O 0.1375(9) -0.2856(10) 0.1515(7) 0.143(5) Uani 1 1 d . . . . .
O2 O 0.0378(9) -0.2090(8) 0.2058(7) 0.120(4) Uani 1 1 d . . . . .
O3 O 0.0573(13) -0.3445(10) 0.2331(8) 0.161(6) Uani 1 1 d . . . . .
C69 C 0.0754(9) -0.2797(8) 0.1994(6) 0.060(3) Uani 1 1 d . . . . .
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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 '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
P2 Ag1 P1 109.19(6) . . ?
P2 Ag1 P4 107.96(6) . . ?
P3 Ag1 P1 109.97(6) . . ?
P3 Ag1 P2 110.73(6) . . ?
P3 Ag1 P4 110.42(6) . . ?
P4 Ag1 P1 108.51(6) . . ?
C1 P1 Ag1 111.1(3) . . ?
C1 P1 C6 101.8(4) . . ?
C6 P1 Ag1 117.3(2) . . ?
C12 P1 Ag1 119.5(2) . . ?
C12 P1 C1 102.2(4) . . ?
C12 P1 C6 102.5(3) . . ?
C18 P2 Ag1 115.0(3) . . ?
C18 P2 C24 103.0(3) . . ?
C18 P2 C30 102.3(3) . . ?
C24 P2 Ag1 121.5(2) . . ?
C24 P2 C30 102.1(3) . . ?
C30 P2 Ag1 110.6(2) . . ?
C35 P3 Ag1 114.3(2) . . ?
C35 P3 C40 103.4(4) . . ?
C35 P3 C46 101.9(3) . . ?
C40 P3 Ag1 115.6(2) . . ?
C40 P3 C46 103.6(3) . . ?
C46 P3 Ag1 116.2(3) . . ?
C52 P4 Ag1 116.4(2) . . ?
C57 P4 Ag1 109.5(2) . . ?
C57 P4 C52 102.4(3) . . ?
C57 P4 C63 103.1(3) . . ?
C63 P4 Ag1 121.0(3) . . ?
C63 P4 C52 102.2(3) . . ?
C1 N1 C5 116.2(9) . . ?
C34 N2 C30 117.9(8) . . ?
C39 N3 C35 117.2(10) . . ?
C56 N4 C52 118.7(8) . . ?
N1 C1 P1 113.9(6) . . ?
N1 C1 C2 122.4(8) . . ?
C2 C1 P1 123.7(7) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(10) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.9(12) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(11) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 H5 117.2 . . ?
C4 C5 N1 125.6(11) . . ?
C4 C5 H5 117.2 . . ?
C7 C6 P1 123.2(7) . . ?
C11 C6 P1 120.2(6) . . ?
C11 C6 C7 116.4(8) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(10) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(10) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(10) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(10) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 118.5 . . ?
C10 C11 C6 123.1(8) . . ?
C10 C11 H11 118.5 . . ?
C13 C12 P1 124.6(6) . . ?
C13 C12 C17 117.8(8) . . ?
C17 C12 P1 117.5(6) . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.3(9) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(10) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 117.0(9) . . ?
C16 C15 H15 121.5 . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.9(9) . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C16 119.6(9) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 P2 117.0(6) . . ?
C19 C18 C23 119.6(8) . . ?
C23 C18 P2 123.3(7) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(8) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(9) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(8) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(8) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 120.0(9) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 P2 122.7(6) . . ?
C29 C24 P2 118.3(6) . . ?
C29 C24 C25 119.0(8) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(8) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(8) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(9) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(9) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.4(8) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N2 C30 P2 113.6(6) . . ?
N2 C30 C31 122.0(7) . . ?
C31 C30 P2 124.2(6) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.3(8) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.9(9) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(8) . . ?
C34 C33 H33 120.5 . . ?
N2 C34 C33 122.9(9) . . ?
N2 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N3 C35 P3 124.2(7) . . ?
N3 C35 C36 120.1(8) . . ?
C36 C35 P3 115.7(6) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.6(9) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.9(10) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 122.4 . . ?
C37 C38 C39 115.1(11) . . ?
C39 C38 H38 122.4 . . ?
N3 C39 C38 126.8(13) . . ?
N3 C39 H39 116.6 . . ?
C38 C39 H39 116.6 . . ?
C41 C40 P3 115.9(6) . . ?
C41 C40 C45 120.3(7) . . ?
C45 C40 P3 123.8(6) . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.5(8) . . ?
C42 C41 H41 120.7 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(8) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.3(9) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(9) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(8) . . ?
C44 C45 H45 119.8 . . ?
C47 C46 P3 124.4(7) . . ?
C47 C46 C51 120.0(8) . . ?
C51 C46 P3 115.5(6) . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(9) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(9) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.9(9) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.9(10) . . ?
C51 C50 H50 119.1 . . ?
C46 C51 C50 118.7(9) . . ?
C46 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
N4 C52 P4 124.3(6) . . ?
C53 C52 P4 116.7(6) . . ?
C53 C52 N4 118.9(8) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.4(8) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.1(9) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 121.5 . . ?
C54 C55 C56 117.0(9) . . ?
C56 C55 H55 121.5 . . ?
N4 C56 C55 124.6(9) . . ?
N4 C56 H56 117.7 . . ?
C55 C56 H56 117.7 . . ?
C58 C57 P4 114.8(6) . . ?
C58 C57 C62 121.1(7) . . ?
C62 C57 P4 124.1(6) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.8(8) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.1 . . ?
C58 C59 C60 121.7(9) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 H60 120.6 . . ?
C61 C60 C59 118.7(9) . . ?
C61 C60 H60 120.6 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.9(9) . . ?
C62 C61 H61 120.1 . . ?
C57 C62 H62 121.1 . . ?
C61 C62 C57 117.7(8) . . ?
C61 C62 H62 121.1 . . ?
C64 C63 P4 123.3(6) . . ?
C64 C63 C68 118.9(8) . . ?
C68 C63 P4 117.8(7) . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.5(9) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.0 . . ?
C66 C65 C64 122.0(10) . . ?
C66 C65 H65 119.0 . . ?
C65 C66 H66 120.8 . . ?
C65 C66 C67 118.5(9) . . ?
C67 C66 H66 120.8 . . ?
C66 C67 H67 119.2 . . ?
C66 C67 C68 121.7(10) . . ?
C68 C67 H67 119.2 . . ?
C63 C68 C67 118.5(9) . . ?
C63 C68 H68 120.8 . . ?
C67 C68 H68 120.8 . . ?
Cl1 C70 H70A 110.4 . . ?
Cl1 C70 H70B 110.4 . . ?
Cl2 C70 Cl1 106.8(16) . . ?
Cl2 C70 H70A 110.4 . . ?
Cl2 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?
O2 C69 O1 116.7(14) . . ?
O3 C69 O1 119.1(14) . . ?
O3 C69 O2 124.3(16) . . ?
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 P1 2.5882(18) . ?
Ag1 P2 2.5826(18) . ?
Ag1 P3 2.5643(19) . ?
Ag1 P4 2.5871(19) . ?
P1 C1 1.828(8) . ?
P1 C6 1.835(8) . ?
P1 C12 1.814(7) . ?
P2 C18 1.828(7) . ?
P2 C24 1.835(8) . ?
P2 C30 1.842(7) . ?
P3 C35 1.815(8) . ?
P3 C40 1.826(8) . ?
P3 C46 1.828(8) . ?
P4 C52 1.836(8) . ?
P4 C57 1.829(8) . ?
P4 C63 1.835(8) . ?
N1 C1 1.340(11) . ?
N1 C5 1.369(15) . ?
N2 C30 1.341(11) . ?
N2 C34 1.335(12) . ?
N3 C35 1.385(12) . ?
N3 C39 1.274(14) . ?
N4 C52 1.394(10) . ?
N4 C56 1.299(13) . ?
C1 C2 1.387(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.31(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(12) . ?
C6 C11 1.384(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.355(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.331(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.365(8) . ?
C12 C17 1.370(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(11) . ?
C18 C23 1.378(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.353(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(10) . ?
C24 C29 1.382(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.363(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.349(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.405(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.364(11) . ?
C40 C45 1.402(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.365(11) . ?
C46 C51 1.368(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.332(15) . ?
C50 H50 0.9500 . ?
C50 C51 1.403(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.348(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.307(10) . ?
C57 C62 1.422(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.307(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(15) . ?
C60 H60 0.9500 . ?
C60 C61 1.359(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.371(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.362(11) . ?
C63 C68 1.372(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.371(13) . ?
C65 H65 0.9500 . ?
C65 C66 1.337(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.344(16) . ?
C67 H67 0.9500 . ?
C67 C68 1.408(14) . ?
C68 H68 0.9500 . ?
Cl1 C70 1.84(3) . ?
Cl2 C70 1.74(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O1 C69 1.220(15) . ?
O2 C69 1.128(14) . ?
O3 C69 1.126(15) . ?
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
Ag1 P1 C1 N1 -34.1(7) . . . . ?
Ag1 P1 C1 C2 145.6(9) . . . . ?
Ag1 P1 C6 C7 126.2(7) . . . . ?
Ag1 P1 C6 C11 -48.1(7) . . . . ?
Ag1 P1 C12 C13 140.8(8) . . . . ?
Ag1 P1 C12 C17 -38.4(8) . . . . ?
Ag1 P2 C18 C19 -44.8(7) . . . . ?
Ag1 P2 C18 C23 132.4(7) . . . . ?
Ag1 P2 C24 C25 151.1(6) . . . . ?
Ag1 P2 C24 C29 -29.5(7) . . . . ?
Ag1 P2 C30 N2 -50.5(6) . . . . ?
Ag1 P2 C30 C31 125.2(6) . . . . ?
Ag1 P3 C35 N3 137.0(7) . . . . ?
Ag1 P3 C35 C36 -41.6(7) . . . . ?
Ag1 P3 C40 C41 -38.5(7) . . . . ?
Ag1 P3 C40 C45 139.9(6) . . . . ?
Ag1 P3 C46 C47 133.4(7) . . . . ?
Ag1 P3 C46 C51 -45.8(7) . . . . ?
Ag1 P4 C52 N4 134.9(6) . . . . ?
Ag1 P4 C52 C53 -42.8(7) . . . . ?
Ag1 P4 C57 C58 -45.9(6) . . . . ?
Ag1 P4 C57 C62 130.6(6) . . . . ?
Ag1 P4 C63 C64 147.7(6) . . . . ?
Ag1 P4 C63 C68 -31.8(8) . . . . ?
P1 C1 C2 C3 175.1(12) . . . . ?
P1 C6 C7 C8 -177.3(10) . . . . ?
P1 C6 C11 C10 179.0(7) . . . . ?
P1 C12 C13 C14 176.1(11) . . . . ?
P1 C12 C17 C16 -178.9(8) . . . . ?
P2 C18 C19 C20 177.6(7) . . . . ?
P2 C18 C23 C22 -177.5(8) . . . . ?
P2 C24 C25 C26 177.4(7) . . . . ?
P2 C24 C29 C28 -179.2(7) . . . . ?
P2 C30 C31 C32 -175.6(6) . . . . ?
P3 C35 C36 C37 178.9(7) . . . . ?
P3 C40 C41 C42 177.7(7) . . . . ?
P3 C40 C45 C44 -176.1(7) . . . . ?
P3 C46 C47 C48 -177.7(7) . . . . ?
P3 C46 C51 C50 179.1(7) . . . . ?
P4 C52 C53 C54 179.9(7) . . . . ?
P4 C57 C58 C59 178.4(7) . . . . ?
P4 C57 C62 C61 -177.6(7) . . . . ?
P4 C63 C64 C65 179.7(7) . . . . ?
P4 C63 C68 C67 -179.6(8) . . . . ?
N1 C1 C2 C3 -5(2) . . . . ?
N2 C30 C31 C32 -0.3(12) . . . . ?
N3 C35 C36 C37 0.2(13) . . . . ?
N4 C52 C53 C54 2.1(12) . . . . ?
C1 P1 C6 C7 4.8(9) . . . . ?
C1 P1 C6 C11 -169.5(6) . . . . ?
C1 P1 C12 C13 -96.0(9) . . . . ?
C1 P1 C12 C17 84.7(7) . . . . ?
C1 N1 C5 C4 -2(2) . . . . ?
C1 C2 C3 C4 6(3) . . . . ?
C2 C3 C4 C5 -6(3) . . . . ?
C3 C4 C5 N1 3(3) . . . . ?
C5 N1 C1 P1 -177.5(8) . . . . ?
C5 N1 C1 C2 2.8(15) . . . . ?
C6 P1 C1 N1 91.6(7) . . . . ?
C6 P1 C1 C2 -88.7(10) . . . . ?
C6 P1 C12 C13 9.1(9) . . . . ?
C6 P1 C12 C17 -170.1(7) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C6 C11 C10 4.3(13) . . . . ?
C7 C8 C9 C10 4(2) . . . . ?
C8 C9 C10 C11 -2.9(17) . . . . ?
C9 C10 C11 C6 -1.5(14) . . . . ?
C11 C6 C7 C8 -2.8(15) . . . . ?
C12 P1 C1 N1 -162.7(6) . . . . ?
C12 P1 C1 C2 17.0(10) . . . . ?
C12 P1 C6 C7 -100.7(8) . . . . ?
C12 P1 C6 C11 85.0(6) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C13 C12 C17 C16 1.8(15) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C17 -4.4(19) . . . . ?
C15 C16 C17 C12 2.7(18) . . . . ?
C17 C12 C13 C14 -4.7(17) . . . . ?
C18 P2 C24 C25 20.5(7) . . . . ?
C18 P2 C24 C29 -160.0(6) . . . . ?
C18 P2 C30 N2 72.4(6) . . . . ?
C18 P2 C30 C31 -111.9(7) . . . . ?
C18 C19 C20 C21 1.4(15) . . . . ?
C19 C18 C23 C22 -0.4(14) . . . . ?
C19 C20 C21 C22 -2.9(16) . . . . ?
C20 C21 C22 C23 2.8(16) . . . . ?
C21 C22 C23 C18 -1.1(16) . . . . ?
C23 C18 C19 C20 0.2(13) . . . . ?
C24 P2 C18 C19 89.6(7) . . . . ?
C24 P2 C18 C23 -93.2(8) . . . . ?
C24 P2 C30 N2 178.8(6) . . . . ?
C24 P2 C30 C31 -5.5(7) . . . . ?
C24 C25 C26 C27 1.6(14) . . . . ?
C25 C24 C29 C28 0.2(12) . . . . ?
C25 C26 C27 C28 0.6(15) . . . . ?
C26 C27 C28 C29 -2.4(15) . . . . ?
C27 C28 C29 C24 2.0(14) . . . . ?
C29 C24 C25 C26 -2.0(12) . . . . ?
C30 P2 C18 C19 -164.7(7) . . . . ?
C30 P2 C18 C23 12.5(8) . . . . ?
C30 P2 C24 C25 -85.3(7) . . . . ?
C30 P2 C24 C29 94.2(6) . . . . ?
C30 N2 C34 C33 0.4(13) . . . . ?
C30 C31 C32 C33 1.1(13) . . . . ?
C31 C32 C33 C34 -1.1(13) . . . . ?
C32 C33 C34 N2 0.4(14) . . . . ?
C34 N2 C30 P2 175.3(6) . . . . ?
C34 N2 C30 C31 -0.5(12) . . . . ?
C35 P3 C40 C41 87.1(7) . . . . ?
C35 P3 C40 C45 -94.5(7) . . . . ?
C35 P3 C46 C47 8.5(8) . . . . ?
C35 P3 C46 C51 -170.7(7) . . . . ?
C35 N3 C39 C38 6.8(17) . . . . ?
C35 C36 C37 C38 1.4(15) . . . . ?
C36 C37 C38 C39 0.6(16) . . . . ?
C37 C38 C39 N3 -5.1(17) . . . . ?
C39 N3 C35 P3 177.4(8) . . . . ?
C39 N3 C35 C36 -4.1(14) . . . . ?
C40 P3 C35 N3 10.5(8) . . . . ?
C40 P3 C35 C36 -168.1(6) . . . . ?
C40 P3 C46 C47 -98.6(8) . . . . ?
C40 P3 C46 C51 82.2(7) . . . . ?
C40 C41 C42 C43 0.0(14) . . . . ?
C41 C40 C45 C44 2.2(13) . . . . ?
C41 C42 C43 C44 -0.8(15) . . . . ?
C42 C43 C44 C45 2.2(15) . . . . ?
C43 C44 C45 C40 -3.0(14) . . . . ?
C45 C40 C41 C42 -0.8(12) . . . . ?
C46 P3 C35 N3 -96.8(8) . . . . ?
C46 P3 C35 C36 84.6(6) . . . . ?
C46 P3 C40 C41 -166.9(6) . . . . ?
C46 P3 C40 C45 11.5(8) . . . . ?
C46 C47 C48 C49 -2.0(16) . . . . ?
C47 C46 C51 C50 -0.1(13) . . . . ?
C47 C48 C49 C50 1.2(17) . . . . ?
C48 C49 C50 C51 0.1(17) . . . . ?
C49 C50 C51 C46 -0.7(16) . . . . ?
C51 C46 C47 C48 1.5(14) . . . . ?
C52 P4 C57 C58 78.3(6) . . . . ?
C52 P4 C57 C62 -105.3(7) . . . . ?
C52 P4 C63 C64 16.3(7) . . . . ?
C52 P4 C63 C68 -163.2(7) . . . . ?
C52 N4 C56 C55 -3.0(16) . . . . ?
C52 C53 C54 C55 0.3(14) . . . . ?
C53 C54 C55 C56 -3.8(14) . . . . ?
C54 C55 C56 N4 5.4(16) . . . . ?
C56 N4 C52 P4 -178.4(8) . . . . ?
C56 N4 C52 C53 -0.8(13) . . . . ?
C57 P4 C52 N4 15.5(8) . . . . ?
C57 P4 C52 C53 -162.2(6) . . . . ?
C57 P4 C63 C64 -89.7(7) . . . . ?
C57 P4 C63 C68 90.8(7) . . . . ?
C57 C58 C59 C60 -2.3(14) . . . . ?
C58 C57 C62 C61 -1.4(12) . . . . ?
C58 C59 C60 C61 2.2(16) . . . . ?
C59 C60 C61 C62 -1.8(15) . . . . ?
C60 C61 C62 C57 1.4(14) . . . . ?
C62 C57 C58 C59 1.8(12) . . . . ?
C63 P4 C52 N4 -91.0(7) . . . . ?
C63 P4 C52 C53 91.3(6) . . . . ?
C63 P4 C57 C58 -175.9(6) . . . . ?
C63 P4 C57 C62 0.6(8) . . . . ?
C63 C64 C65 C66 0.3(15) . . . . ?
C64 C63 C68 C67 0.8(14) . . . . ?
C64 C65 C66 C67 0.1(16) . . . . ?
C65 C66 C67 C68 -0.1(17) . . . . ?
C66 C67 C68 C63 -0.4(17) . . . . ?
C68 C63 C64 C65 -0.8(13) . . . . ?
