#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:12:09 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705317.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_7705317
loop_
_publ_author_name
'Tretiakov, Serhii'
'Damen, Johannes A. M.'
'Lutz, Martin'
'Moret, Marc-Etienne'
_publ_section_title
;
 A dianionic C₃-symmetric scorpionate: synthesis and
 coordination chemistry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13549
_journal_page_last               13556
_journal_paper_doi               10.1039/d0dt02601h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C14 H27 K N O6, C34 H39 Cu N3 O3 P2, 0.5(C6 H6), C2 H3 N'
_chemical_formula_sum            'C53 H72 Cu K N5 O9 P2'
_chemical_formula_weight         1087.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.867(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8978(5)
_cell_length_b                   13.9828(3)
_cell_length_c                   33.8978(7)
_cell_measurement_reflns_used    51999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.56
_cell_volume                     11027.2(4)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        'Eval15, SADABS-2016/2'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            108621
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         1.592
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       needle
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         12649
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0440
_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)+(0.0669P)²+18.0984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9315
_reflns_number_total             12649
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02601h2.cif
_cod_data_source_block           l0981a
_cod_depositor_comments
'Adding full bibliography for 7705312--7705317.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7705317
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
Cu1 Cu 0.52866(2) 0.24201(2) 0.40042(2) 0.02298(9) Uani 1 1 d . . . . .
P11 P 0.50384(3) 0.24801(4) 0.30387(2) 0.02623(14) Uani 1 1 d . . . . .
P21 P 0.54426(3) 0.23794(4) 0.46610(2) 0.02339(13) Uani 1 1 d . . . . .
O11 O 0.59568(8) 0.30299(12) 0.49730(5) 0.0324(4) Uani 1 1 d . . . . .
O21 O 0.48954(8) 0.26595(12) 0.47796(5) 0.0308(4) Uani 1 1 d . . . . .
O31 O 0.56127(8) 0.13955(12) 0.49214(5) 0.0332(4) Uani 1 1 d . . . . .
N11 N 0.59376(8) 0.24221(13) 0.37557(6) 0.0242(4) Uani 1 1 d . . . . .
N21 N 0.48243(8) 0.35137(14) 0.36242(6) 0.0254(4) Uani 1 1 d . . . . .
N31 N 0.48071(8) 0.13844(13) 0.35972(6) 0.0247(4) Uani 1 1 d . . . . .
C11 C 0.57917(10) 0.24607(15) 0.33237(7) 0.0254(5) Uani 1 1 d . . . . .
C21 C 0.62643(11) 0.24519(15) 0.31953(8) 0.0271(5) Uani 1 1 d . . . . .
C31 C 0.67458(10) 0.24066(14) 0.35770(8) 0.0252(5) Uani 1 1 d . . . . .
C41 C 0.73465(11) 0.23828(16) 0.36729(9) 0.0324(5) Uani 1 1 d . . . . .
H41 H 0.750014 0.240413 0.345358 0.039 Uiso 1 1 calc R U . . .
C51 C 0.77041(11) 0.23285(18) 0.40868(9) 0.0370(6) Uani 1 1 d . . . . .
H51 H 0.810845 0.230942 0.415416 0.044 Uiso 1 1 calc R U . . .
C61 C 0.74795(11) 0.23006(19) 0.44136(9) 0.0380(6) Uani 1 1 d . . . . .
H61 H 0.773631 0.225875 0.469796 0.046 Uiso 1 1 calc R U . . .
C71 C 0.68987(11) 0.23323(17) 0.43313(8) 0.0312(5) Uani 1 1 d . . . . .
H71 H 0.675315 0.231794 0.455503 0.037 Uiso 1 1 calc R U . . .
C81 C 0.65239(10) 0.23864(15) 0.39089(7) 0.0241(4) Uani 1 1 d . . . . .
C91 C 0.62972(14) 0.2486(2) 0.27608(9) 0.0449(7) Uani 1 1 d . . . . .
H91A H 0.611039 0.191800 0.260139 0.067 Uiso 1 1 calc R U . . .
H91B H 0.670089 0.250101 0.278418 0.067 Uiso 1 1 calc R U . . .
H91C H 0.610159 0.306185 0.261384 0.067 Uiso 1 1 calc R U . . .
C101 C 0.47380(10) 0.34995(17) 0.31982(7) 0.0281(5) Uani 1 1 d . . . . .
C111 C 0.44161(10) 0.42773(18) 0.29777(8) 0.0314(5) Uani 1 1 d . . . . .
C121 C 0.42876(10) 0.48094(17) 0.32899(8) 0.0308(5) Uani 1 1 d . . . . .
C131 C 0.39813(11) 0.56631(18) 0.32832(10) 0.0386(6) Uani 1 1 d . . . . .
H131 H 0.380085 0.599757 0.302584 0.046 Uiso 1 1 calc R U . . .
C141 C 0.39482(11) 0.60024(18) 0.36534(10) 0.0414(7) Uani 1 1 d . . . . .
H141 H 0.374305 0.657697 0.365017 0.050 Uiso 1 1 calc R U . . .
C151 C 0.42122(11) 0.55165(18) 0.40389(9) 0.0361(6) Uani 1 1 d . . . . .
H151 H 0.418369 0.577137 0.429045 0.043 Uiso 1 1 calc R U . . .
C161 C 0.45116(10) 0.46755(17) 0.40566(8) 0.0302(5) Uani 1 1 d . . . . .
H161 H 0.468655 0.434876 0.431672 0.036 Uiso 1 1 calc R U . . .
C171 C 0.45514(9) 0.43158(16) 0.36820(8) 0.0265(5) Uani 1 1 d . . . . .
C181 C 0.42264(13) 0.4545(2) 0.25162(9) 0.0454(7) Uani 1 1 d . . . . .
H18A H 0.456415 0.460327 0.243347 0.068 Uiso 1 1 calc R U . . .
H18B H 0.402125 0.515641 0.247030 0.068 Uiso 1 1 calc R U . . .
H18C H 0.397087 0.404748 0.234556 0.068 Uiso 1 1 calc R U . . .
C191 C 0.47311(10) 0.14354(17) 0.31743(7) 0.0258(5) Uani 1 1 d . . . . .
C201 C 0.44092(10) 0.06771(17) 0.29369(7) 0.0274(5) Uani 1 1 d . . . . .
C211 C 0.42685(9) 0.01172(16) 0.32356(7) 0.0253(5) Uani 1 1 d . . . . .
C221 C 0.39518(11) -0.07324(17) 0.32105(8) 0.0319(5) Uani 1 1 d . . . . .
H221 H 0.377599 -0.104634 0.294723 0.038 Uiso 1 1 calc R U . . .
C231 C 0.39010(11) -0.11001(17) 0.35720(9) 0.0352(6) Uani 1 1 d . . . . .
H231 H 0.368381 -0.166699 0.355566 0.042 Uiso 1 1 calc R U . . .
C241 C 0.41656(10) -0.06508(17) 0.39663(8) 0.0309(5) Uani 1 1 d . . . . .
H241 H 0.413112 -0.092902 0.421183 0.037 Uiso 1 1 calc R U . . .
C251 C 0.44723(10) 0.01815(16) 0.40020(7) 0.0257(5) Uani 1 1 d . . . . .
H251 H 0.464549 0.048326 0.426852 0.031 Uiso 1 1 calc R U . . .
C261 C 0.45250(9) 0.05792(15) 0.36349(7) 0.0228(4) Uani 1 1 d . . . . .
C271 C 0.42320(12) 0.0445(2) 0.24734(8) 0.0365(6) Uani 1 1 d . . . . .
H27A H 0.396370 0.093401 0.230792 0.055 Uiso 1 1 calc R U . . .
H27B H 0.404426 -0.018180 0.241830 0.055 Uiso 1 1 calc R U . . .
H27C H 0.457274 0.043368 0.239266 0.055 Uiso 1 1 calc R U . . .
C281 C 0.48936(13) 0.2518(2) 0.24827(8) 0.0395(6) Uani 1 1 d . . . . .
H28A H 0.447713 0.250970 0.233035 0.059 Uiso 1 1 calc R U . . .
H28B H 0.506773 0.195987 0.240035 0.059 Uiso 1 1 calc R U . . .
H28C H 0.505650 0.310360 0.241297 0.059 Uiso 1 1 calc R U . . .
C291 C 0.60114(13) 0.39905(18) 0.48352(9) 0.0421(7) Uani 1 1 d . . . . .
H29A H 0.571088 0.440400 0.487343 0.051 Uiso 1 1 calc R U . . .
H29B H 0.595870 0.398661 0.453161 0.051 Uiso 1 1 calc R U . . .
C301 C 0.65886(13) 0.4373(2) 0.50850(11) 0.0509(8) Uani 1 1 d . . . . .
H30A H 0.665400 0.431627 0.538673 0.076 Uiso 1 1 calc R U . . .
H30B H 0.661010 0.504795 0.501347 0.076 Uiso 1 1 calc R U . . .
H30C H 0.688274 0.400909 0.501974 0.076 Uiso 1 1 calc R U . . .
C311 C 0.48963(12) 0.25946(19) 0.52070(8) 0.0347(6) Uani 1 1 d . . . . .
H31A H 0.523715 0.292557 0.540548 0.042 Uiso 1 1 calc R U . . .
H31B H 0.490870 0.191654 0.529382 0.042 Uiso 1 1 calc R U . . .
C321 C 0.43620(17) 0.3055(3) 0.52113(11) 0.0689(11) Uani 1 1 d . . . . .
H32A H 0.435574 0.372586 0.512668 0.103 Uiso 1 1 calc R U . . .
H32B H 0.434897 0.301996 0.549649 0.103 Uiso 1 1 calc R U . . .
H32C H 0.402790 0.272190 0.501348 0.103 Uiso 1 1 calc R U . . .
C331 C 0.60195(13) 0.07695(19) 0.48442(10) 0.0415(6) Uani 1 1 d . . . . .
H33A H 0.641543 0.098307 0.500867 0.050 Uiso 1 1 calc R U . . .
H33B H 0.596806 0.078307 0.454083 0.050 Uiso 1 1 calc R U . . .
C341 C 0.59296(15) -0.0217(2) 0.49703(10) 0.0490(7) Uani 1 1 d . . . . .
H34A H 0.597365 -0.022279 0.526934 0.074 Uiso 1 1 calc R U . . .
H34B H 0.621396 -0.064597 0.492575 0.074 Uiso 1 1 calc R U . . .
H34C H 0.554196 -0.043250 0.479916 0.074 Uiso 1 1 calc R U . . .
K1 K 0.32176(2) 0.24191(3) 0.13487(2) 0.02776(12) Uani 1 1 d . . . . .
O12 O 0.42782(7) 0.22780(14) 0.12277(6) 0.0372(4) Uani 1 1 d . . . . .
O22 O 0.38641(8) 0.40433(13) 0.13622(6) 0.0435(5) Uani 1 1 d . . . . .
O32 O 0.26783(8) 0.41816(12) 0.11523(7) 0.0446(5) Uani 1 1 d . . . . .
O42 O 0.20490(7) 0.25592(12) 0.11833(6) 0.0359(4) Uani 1 1 d . . . . .
O52 O 0.25475(8) 0.07685(12) 0.11604(6) 0.0382(4) Uani 1 1 d . . . . .
O62 O 0.37207(8) 0.06512(12) 0.13408(6) 0.0369(4) Uani 1 1 d . . . . .
N12 N 0.32880(13) 0.2463(2) 0.22210(10) 0.0604(8) Uani 1 1 d . . . . .
C12 C 0.46492(11) 0.3094(3) 0.13538(9) 0.0480(8) Uani 1 1 d . . . . .
H12A H 0.496044 0.304460 0.123712 0.058 Uiso 1 1 calc R U . . .
H12B H 0.482672 0.311623 0.166548 0.058 Uiso 1 1 calc R U . . .
C22 C 0.43127(13) 0.3973(3) 0.11969(10) 0.0552(9) Uani 1 1 d . . . . .
H22A H 0.456715 0.453854 0.128399 0.066 Uiso 1 1 calc R U . . .
H22B H 0.414712 0.396039 0.088455 0.066 Uiso 1 1 calc R U . . .
C32 C 0.35635(16) 0.4934(2) 0.12547(14) 0.0712(12) Uani 1 1 d . . . . .
H32D H 0.344337 0.504364 0.094679 0.085 Uiso 1 1 calc R U . . .
H32E H 0.382049 0.546394 0.140162 0.085 Uiso 1 1 calc R U . . .
C42 C 0.30538(16) 0.4914(2) 0.13795(13) 0.0682(11) Uani 1 1 d . . . . .
H42A H 0.317238 0.479270 0.168651 0.082 Uiso 1 1 calc R U . . .
H42B H 0.285465 0.553936 0.131753 0.082 Uiso 1 1 calc R U . . .
C52 C 0.21325(14) 0.4231(2) 0.11981(13) 0.0623(10) Uani 1 1 d . . . . .
H52A H 0.193776 0.483679 0.107598 0.075 Uiso 1 1 calc R U . . .
H52B H 0.218219 0.421563 0.150105 0.075 Uiso 1 1 calc R U . . .
C62 C 0.17785(12) 0.3403(2) 0.09758(11) 0.0532(8) Uani 1 1 d . . . . .
H62A H 0.138590 0.345222 0.098388 0.064 Uiso 1 1 calc R U . . .
H62B H 0.174948 0.339202 0.067688 0.064 Uiso 1 1 calc R U . . .
C72 C 0.17199(12) 0.1725(2) 0.10153(12) 0.0537(8) Uani 1 1 d . . . . .
H72A H 0.166210 0.165680 0.071218 0.064 Uiso 1 1 calc R U . . .
H72B H 0.133829 0.177054 0.104334 0.064 Uiso 1 1 calc R U . . .
C82 C 0.20397(12) 0.0886(2) 0.12553(12) 0.0564(9) Uani 1 1 d . . . . .
H82A H 0.214025 0.099182 0.156203 0.068 Uiso 1 1 calc R U . . .
H82B H 0.179866 0.030424 0.117432 0.068 Uiso 1 1 calc R U . . .
C92 C 0.28699(14) -0.00422(19) 0.13674(11) 0.0530(8) Uani 1 1 d . . . . .
H92A H 0.262383 -0.061979 0.129886 0.064 Uiso 1 1 calc R U . . .
H92B H 0.301132 0.005273 0.167701 0.064 Uiso 1 1 calc R U . . .
C102 C 0.33647(15) -0.0168(2) 0.12226(12) 0.0565(9) Uani 1 1 d . . . . .
H10A H 0.358587 -0.074637 0.135368 0.068 Uiso 1 1 calc R U . . .
H10B H 0.322362 -0.024823 0.091211 0.068 Uiso 1 1 calc R U . . .
C112 C 0.41925(13) 0.0588(2) 0.11961(9) 0.0460(7) Uani 1 1 d . . . . .
H11A H 0.404912 0.059846 0.088363 0.055 Uiso 1 1 calc R U . . .
H11B H 0.440129 -0.002087 0.129260 0.055 Uiso 1 1 calc R U . . .
C122 C 0.45848(12) 0.1405(2) 0.13652(9) 0.0462(7) Uani 1 1 d . . . . .
H12C H 0.473970 0.138001 0.167755 0.055 Uiso 1 1 calc R U . . .
H12D H 0.491164 0.137061 0.126419 0.055 Uiso 1 1 calc R U . . .
C132 C 0.33331(13) 0.2445(2) 0.25643(10) 0.0451(7) Uani 1 1 d . . . . .
C142 C 0.33930(14) 0.2424(2) 0.30046(11) 0.0540(8) Uani 1 1 d . . . . .
H14A H 0.301130 0.243487 0.302705 0.081 Uiso 1 1 calc R U . . .
H14B H 0.361272 0.298372 0.314900 0.081 Uiso 1 1 calc R U . . .
H14C H 0.359542 0.183976 0.313618 0.081 Uiso 1 1 calc R U . . .
C13 C 0.250000 0.1570(6) 0.000000 0.122(3) Uani 1 2 d DS TU P . .
H13 H 0.250000 0.089054 0.000000 0.146 Uiso 1 2 calc R U P . .
C23 C 0.2897(2) 0.2041(4) 0.02989(16) 0.126(2) Uani 1 1 d D U . . .
H23 H 0.318495 0.170391 0.051593 0.151 Uiso 1 1 calc R U . . .
C33 C 0.2893(2) 0.3042(4) 0.02965(16) 0.146(3) Uani 1 1 d D U . . .
H33 H 0.318824 0.335221 0.051909 0.175 Uiso 1 1 calc R U . . .
C43 C 0.250000 0.3626(7) 0.000000 0.139(3) Uani 1 2 d DS TU P . .
H43 H 0.250000 0.430565 0.000000 0.167 Uiso 1 2 calc R U P . .
N14A N 0.7529(3) 0.3328(8) 0.2543(3) 0.161(4) Uani 0.707(12) 1 d D U P A 1
C14A C 0.7518(4) 0.4143(8) 0.2566(4) 0.118(4) Uani 0.707(12) 1 d D U P A 1
C24A C 0.7529(7) 0.5174(9) 0.2492(5) 0.170(6) Uani 0.707(12) 1 d D U P A 1
H24A H 0.713717 0.542823 0.239947 0.254 Uiso 0.707(12) 1 calc R U P A 1
H24B H 0.769352 0.529144 0.227318 0.254 Uiso 0.707(12) 1 calc R U P A 1
H24C H 0.776550 0.549162 0.275421 0.254 Uiso 0.707(12) 1 calc R U P A 1
N14B N 0.7509(8) 0.5765(9) 0.2533(5) 0.108(7) Uani 0.293(12) 1 d D U P A 2
C14B C 0.7521(6) 0.4980(8) 0.2469(5) 0.046(3) Uani 0.293(12) 1 d D U P A 2
C24B C 0.7559(8) 0.4038(10) 0.2300(7) 0.085(6) Uani 0.293(12) 1 d D U P A 2
H24D H 0.792869 0.397209 0.226161 0.128 Uiso 0.293(12) 1 calc R U P A 2
H24E H 0.724560 0.395729 0.202763 0.128 Uiso 0.293(12) 1 calc R U P A 2
H24F H 0.752710 0.354775 0.249754 0.128 Uiso 0.293(12) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N31 Cu1 N21 92.38(8) . . ?
N31 Cu1 N11 94.54(7) . . ?
N21 Cu1 N11 95.06(7) . . ?
N31 Cu1 P21 121.97(5) . . ?
N21 Cu1 P21 121.85(6) . . ?
N11 Cu1 P21 123.28(6) . . ?
C11 P11 C101 108.84(11) . . ?
C11 P11 C191 108.29(10) . . ?
C101 P11 C191 108.20(11) . . ?
C11 P11 C281 110.53(12) . . ?
C101 P11 C281 110.34(12) . . ?
C191 P11 C281 110.58(12) . . ?
O21 P21 O31 98.78(9) . . ?
O21 P21 O11 104.13(9) . . ?
O31 P21 O11 97.46(9) . . ?
O21 P21 Cu1 113.79(7) . . ?
O31 P21 Cu1 120.90(7) . . ?
O11 P21 Cu1 118.52(7) . . ?
C291 O11 P21 117.06(15) . . ?
C311 O21 P21 122.47(16) . . ?
C331 O31 P21 119.19(16) . . ?
C81 N11 C11 104.31(19) . . ?
C81 N11 Cu1 136.83(16) . . ?
C11 N11 Cu1 118.86(15) . . ?
C171 N21 C101 105.21(19) . . ?
C171 N21 Cu1 135.75(16) . . ?
C101 N21 Cu1 119.04(15) . . ?
C261 N31 C191 104.88(18) . . ?
C261 N31 Cu1 135.68(15) . . ?
C191 N31 Cu1 119.43(15) . . ?
N11 C11 C21 113.5(2) . . ?
N11 C11 P11 113.94(17) . . ?
C21 C11 P11 132.50(18) . . ?
C11 C21 C31 104.4(2) . . ?
C11 C21 C91 130.7(2) . . ?
C31 C21 C91 124.9(2) . . ?
C41 C31 C21 133.8(2) . . ?
C41 C31 C81 119.7(2) . . ?
C21 C31 C81 106.4(2) . . ?
C51 C41 C31 119.0(2) . . ?
C51 C41 H41 120.5 . . ?
C31 C41 H41 120.5 . . ?
C41 C51 C61 120.8(2) . . ?
C41 C51 H51 119.6 . . ?
C61 C51 H51 119.6 . . ?
C71 C61 C51 121.6(2) . . ?
C71 C61 H61 119.2 . . ?
C51 C61 H61 119.2 . . ?
C61 C71 C81 118.5(2) . . ?
C61 C71 H71 120.7 . . ?
C81 C71 H71 120.7 . . ?
N11 C81 C71 128.4(2) . . ?
N11 C81 C31 111.3(2) . . ?
C71 C81 C31 120.3(2) . . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N21 C101 C111 113.2(2) . . ?
N21 C101 P11 113.76(16) . . ?
C111 C101 P11 133.04(19) . . ?
C101 C111 C121 104.3(2) . . ?
C101 C111 C181 130.8(3) . . ?
C121 C111 C181 124.9(2) . . ?
C131 C121 C111 134.0(2) . . ?
C131 C121 C171 119.3(2) . . ?
C111 C121 C171 106.8(2) . . ?
C141 C131 C121 119.1(3) . . ?
C141 C131 H131 120.5 . . ?
C121 C131 H131 120.5 . . ?
C131 C141 C151 121.4(2) . . ?
C131 C141 H141 119.3 . . ?
C151 C141 H141 119.3 . . ?
C161 C151 C141 121.1(3) . . ?
C161 C151 H151 119.5 . . ?
C141 C151 H151 119.5 . . ?
C151 C161 C171 118.5(2) . . ?
C151 C161 H161 120.8 . . ?
C171 C161 H161 120.8 . . ?
N21 C171 C161 128.7(2) . . ?
N21 C171 C121 110.6(2) . . ?
C161 C171 C121 120.7(2) . . ?
C111 C181 H18A 109.5 . . ?
C111 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C111 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
N31 C191 C201 113.4(2) . . ?
N31 C191 P11 113.42(16) . . ?
C201 C191 P11 133.11(18) . . ?
C191 C201 C211 104.1(2) . . ?
C191 C201 C271 131.1(2) . . ?
C211 C201 C271 124.7(2) . . ?
C221 C211 C201 134.1(2) . . ?
C221 C211 C261 119.3(2) . . ?
C201 C211 C261 106.6(2) . . ?
C231 C221 C211 119.2(2) . . ?
C231 C221 H221 120.4 . . ?
C211 C221 H221 120.4 . . ?
C221 C231 C241 121.2(2) . . ?
C221 C231 H231 119.4 . . ?
C241 C231 H231 119.4 . . ?
C251 C241 C231 121.2(2) . . ?
C251 C241 H241 119.4 . . ?
C231 C241 H241 119.4 . . ?
C241 C251 C261 118.7(2) . . ?
C241 C251 H251 120.7 . . ?
C261 C251 H251 120.7 . . ?
N31 C261 C251 128.6(2) . . ?
N31 C261 C211 110.9(2) . . ?
C251 C261 C211 120.4(2) . . ?
C201 C271 H27A 109.5 . . ?
C201 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C201 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
P11 C281 H28A 109.5 . . ?
P11 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
P11 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
O11 C291 C301 109.6(2) . . ?
O11 C291 H29A 109.8 . . ?
C301 C291 H29A 109.8 . . ?
O11 C291 H29B 109.8 . . ?
C301 C291 H29B 109.8 . . ?
H29A C291 H29B 108.2 . . ?
C291 C301 H30A 109.5 . . ?
C291 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C291 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
O21 C311 C321 107.5(2) . . ?
O21 C311 H31A 110.2 . . ?
C321 C311 H31A 110.2 . . ?
O21 C311 H31B 110.2 . . ?
C321 C311 H31B 110.2 . . ?
H31A C311 H31B 108.5 . . ?
C311 C321 H32A 109.5 . . ?
C311 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C311 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
O31 C331 C341 109.0(2) . . ?
O31 C331 H33A 109.9 . . ?
C341 C331 H33A 109.9 . . ?
O31 C331 H33B 109.9 . . ?
C341 C331 H33B 109.9 . . ?
H33A C331 H33B 108.3 . . ?
C331 C341 H34A 109.5 . . ?
C331 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
C331 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
O42 K1 O32 60.26(6) . . ?
O42 K1 O22 120.49(6) . . ?
O32 K1 O22 60.31(6) . . ?
O42 K1 O62 120.44(6) . . ?
O32 K1 O62 166.21(6) . . ?
O22 K1 O62 117.90(6) . . ?
O42 K1 O52 60.76(5) . . ?
O32 K1 O52 118.83(6) . . ?
O22 K1 O52 168.12(6) . . ?
O62 K1 O52 59.69(6) . . ?
O42 K1 O12 161.28(6) . . ?
O32 K1 O12 115.21(6) . . ?
O22 K1 O12 59.46(6) . . ?
O62 K1 O12 59.14(6) . . ?
O52 K1 O12 115.10(6) . . ?
O42 K1 N12 83.25(7) . . ?
O32 K1 N12 94.27(8) . . ?
O22 K1 N12 98.16(8) . . ?
O62 K1 N12 99.50(7) . . ?
O52 K1 N12 93.71(7) . . ?
O12 K1 N12 115.48(7) . . ?
O42 K1 C23 87.75(11) . . ?
O32 K1 C23 88.49(11) . . ?
O22 K1 C23 93.62(11) . . ?
O62 K1 C23 77.88(11) . . ?
O52 K1 C23 74.51(11) . . ?
O12 K1 C23 73.74(10) . . ?
N12 K1 C23 167.69(11) . . ?
O42 K1 C33 86.05(10) . . ?
O32 K1 C33 67.37(10) . . ?
O22 K1 C33 74.53(11) . . ?
O62 K1 C33 98.85(10) . . ?
O52 K1 C33 94.08(11) . . ?
O12 K1 C33 75.85(10) . . ?
N12 K1 C33 161.58(11) . . ?
C23 K1 C33 23.45(11) . . ?
O42 K1 C42 79.11(7) . . ?
O32 K1 C42 22.20(7) . . ?
O22 K1 C42 42.32(8) . . ?
O62 K1 C42 160.20(8) . . ?
O52 K1 C42 139.65(7) . . ?
O12 K1 C42 101.43(8) . . ?
N12 K1 C42 85.09(9) . . ?
C23 K1 C42 101.47(12) . . ?
C33 K1 C42 78.18(12) . . ?
C122 O12 C12 111.7(2) . . ?
C122 O12 K1 115.61(16) . . ?
C12 O12 K1 115.99(16) . . ?
C22 O22 C32 111.9(2) . . ?
C22 O22 K1 118.04(17) . . ?
C32 O22 K1 117.39(17) . . ?
C42 O32 C52 112.1(3) . . ?
C42 O32 K1 110.07(17) . . ?
C52 O32 K1 114.64(17) . . ?
C62 O42 C72 112.4(2) . . ?
C62 O42 K1 116.09(16) . . ?
C72 O42 K1 115.92(16) . . ?
C82 O52 C92 111.8(2) . . ?
C82 O52 K1 111.16(16) . . ?
C92 O52 K1 111.16(15) . . ?
C102 O62 C112 111.2(2) . . ?
C102 O62 K1 118.95(16) . . ?
C112 O62 K1 119.21(16) . . ?
C132 N12 K1 176.7(3) . . ?
O12 C12 C22 109.4(2) . . ?
O12 C12 H12A 109.8 . . ?
C22 C12 H12A 109.8 . . ?
O12 C12 H12B 109.8 . . ?
C22 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
O22 C22 C12 109.9(2) . . ?
O22 C22 H22A 109.7 . . ?
C12 C22 H22A 109.7 . . ?
O22 C22 H22B 109.7 . . ?
C12 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O22 C32 C42 109.7(3) . . ?
O22 C32 H32D 109.7 . . ?
C42 C32 H32D 109.7 . . ?
O22 C32 H32E 109.7 . . ?
C42 C32 H32E 109.7 . . ?
H32D C32 H32E 108.2 . . ?
O32 C42 C32 109.1(3) . . ?
O32 C42 K1 47.73(12) . . ?
C32 C42 K1 83.63(17) . . ?
O32 C42 H42A 109.9 . . ?
C32 C42 H42A 109.9 . . ?
K1 C42 H42A 82.3 . . ?
O32 C42 H42B 109.9 . . ?
C32 C42 H42B 109.9 . . ?
K1 C42 H42B 157.5 . . ?
H42A C42 H42B 108.3 . . ?
O32 C52 C62 108.9(3) . . ?
O32 C52 H52A 109.9 . . ?
C62 C52 H52A 109.9 . . ?
O32 C52 H52B 109.9 . . ?
C62 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
O42 C62 C52 107.8(2) . . ?
O42 C62 H62A 110.1 . . ?
C52 C62 H62A 110.1 . . ?
O42 C62 H62B 110.1 . . ?
C52 C62 H62B 110.1 . . ?
H62A C62 H62B 108.5 . . ?
O42 C72 C82 107.9(2) . . ?
O42 C72 H72A 110.1 . . ?
C82 C72 H72A 110.1 . . ?
O42 C72 H72B 110.1 . . ?
C82 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
O52 C82 C72 108.3(2) . . ?
O52 C82 H82A 110.0 . . ?
C72 C82 H82A 110.0 . . ?
O52 C82 H82B 110.0 . . ?
C72 C82 H82B 110.0 . . ?
H82A C82 H82B 108.4 . . ?
O52 C92 C102 108.6(3) . . ?
O52 C92 H92A 110.0 . . ?
C102 C92 H92A 110.0 . . ?
O52 C92 H92B 110.0 . . ?
C102 C92 H92B 110.0 . . ?
H92A C92 H92B 108.3 . . ?
O62 C102 C92 108.6(2) . . ?
O62 C102 H10A 110.0 . . ?
C92 C102 H10A 110.0 . . ?
O62 C102 H10B 110.0 . . ?
C92 C102 H10B 110.0 . . ?
H10A C102 H10B 108.4 . . ?
O62 C112 C122 109.2(2) . . ?
O62 C112 H11A 109.8 . . ?
C122 C112 H11A 109.8 . . ?
O62 C112 H11B 109.8 . . ?
C122 C112 H11B 109.8 . . ?
H11A C112 H11B 108.3 . . ?
O12 C122 C112 109.4(2) . . ?
O12 C122 H12C 109.8 . . ?
C112 C122 H12C 109.8 . . ?
O12 C122 H12D 109.8 . . ?
C112 C122 H12D 109.8 . . ?
H12C C122 H12D 108.2 . . ?
N12 C132 C142 179.8(4) . . ?
C132 C142 H14A 109.5 . . ?
C132 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C132 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C23 C13 C23 119.8(8) . 2 ?
C23 C13 H13 120.1 . . ?
C23 C13 H13 120.1 2 . ?
C13 C23 C33 119.7(5) . . ?
C13 C23 K1 135.9(3) . . ?
C33 C23 K1 81.3(2) . . ?
C13 C23 H23 120.1 . . ?
C33 C23 H23 120.1 . . ?
K1 C23 H23 55.6 . . ?
C43 C33 C23 126.4(5) . . ?
C43 C33 K1 137.3(3) . . ?
C23 C33 K1 75.2(2) . . ?
C43 C33 H33 116.8 . . ?
C23 C33 H33 116.8 . . ?
K1 C33 H33 57.9 . . ?
C33 C43 C33 108.0(7) 2 . ?
C33 C43 H43 126.0 2 . ?
C33 C43 H43 126.0 . . ?
N14A C14A C24A 165.1(16) . . ?
C14A C24A H24A 109.5 . . ?
C14A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C14A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N14B C14B C24B 167.0(19) . . ?
C14B C24B H24D 109.5 . . ?
C14B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C14B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
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
Cu1 N31 2.0622(19) . ?
Cu1 N21 2.0654(19) . ?
Cu1 N11 2.0759(19) . ?
Cu1 P21 2.1201(6) . ?
P11 C11 1.778(2) . ?
P11 C101 1.781(3) . ?
P11 C191 1.783(2) . ?
P11 C281 1.789(3) . ?
P21 O21 1.6006(18) . ?
P21 O31 1.6078(17) . ?
P21 O11 1.6187(18) . ?
O11 C291 1.444(3) . ?
O21 C311 1.451(3) . ?
O31 C331 1.432(3) . ?
N11 C81 1.365(3) . ?
N11 C11 1.378(3) . ?
N21 C171 1.361(3) . ?
N21 C101 1.382(3) . ?
N31 C261 1.357(3) . ?
N31 C191 1.379(3) . ?
C11 C21 1.393(3) . ?
C21 C31 1.418(3) . ?
C21 C91 1.505(3) . ?
C31 C41 1.413(3) . ?
C31 C81 1.419(3) . ?
C41 C51 1.370(4) . ?
C41 H41 0.9500 . ?
C51 C61 1.408(4) . ?
C51 H51 0.9500 . ?
C61 C71 1.373(4) . ?
C61 H61 0.9500 . ?
C71 C81 1.405(3) . ?
C71 H71 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 C111 1.399(3) . ?
C111 C121 1.420(4) . ?
C111 C181 1.511(3) . ?
C121 C131 1.412(4) . ?
C121 C171 1.433(3) . ?
C131 C141 1.371(4) . ?
C131 H131 0.9500 . ?
C141 C151 1.410(4) . ?
C141 H141 0.9500 . ?
C151 C161 1.382(3) . ?
C151 H151 0.9500 . ?
C161 C171 1.402(3) . ?
C161 H161 0.9500 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C191 C201 1.398(3) . ?
C201 C211 1.419(3) . ?
C201 C271 1.508(3) . ?
C211 C221 1.411(3) . ?
C211 C261 1.429(3) . ?
C221 C231 1.376(4) . ?
C221 H221 0.9500 . ?
C231 C241 1.410(4) . ?
C231 H231 0.9500 . ?
C241 C251 1.373(3) . ?
C241 H241 0.9500 . ?
C251 C261 1.411(3) . ?
C251 H251 0.9500 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C291 C301 1.484(4) . ?
C291 H29A 0.9900 . ?
C291 H29B 0.9900 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C311 C321 1.482(4) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C331 C341 1.484(4) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 0.9800 . ?
K1 O42 2.7669(17) . ?
K1 O32 2.7718(18) . ?
K1 O22 2.7747(18) . ?
K1 O62 2.7757(17) . ?
K1 O52 2.7855(18) . ?
K1 O12 2.8197(17) . ?
K1 N12 2.900(3) . ?
K1 C23 3.399(5) . ?
K1 C33 3.476(5) . ?
K1 C42 3.518(3) . ?
O12 C122 1.427(3) . ?
O12 C12 1.434(4) . ?
O22 C22 1.420(4) . ?
O22 C32 1.431(4) . ?
O32 C42 1.415(4) . ?
O32 C52 1.423(4) . ?
O42 C62 1.415(3) . ?
O42 C72 1.423(3) . ?
O52 C82 1.421(4) . ?
O52 C92 1.421(3) . ?
O62 C102 1.416(4) . ?
O62 C112 1.428(3) . ?
N12 C132 1.129(4) . ?
C12 C22 1.476(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C32 C42 1.474(6) . ?
C32 H32D 0.9900 . ?
C32 H32E 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C52 C62 1.488(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C72 C82 1.487(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C92 C102 1.490(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C112 C122 1.480(5) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C132 C142 1.446(5) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C13 C23 1.313(5) . ?
C13 C23 1.313(5) 2 ?
C13 H13 0.9500 . ?
C23 C33 1.399(7) . ?
C23 H23 0.9500 . ?
C33 C43 1.391(5) . ?
C33 H33 0.9500 . ?
C43 H43 0.9500 . ?
N14A C14A 1.143(8) . ?
C14A C24A 1.465(8) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
N14B C14B 1.122(9) . ?
C14B C24B 1.452(9) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
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
O21 P21 O11 C291 -85.3(2) . . . . ?
O31 P21 O11 C291 173.65(19) . . . . ?
Cu1 P21 O11 C291 42.3(2) . . . . ?
O31 P21 O21 C311 44.94(19) . . . . ?
O11 P21 O21 C311 -55.10(19) . . . . ?
Cu1 P21 O21 C311 174.43(15) . . . . ?
O21 P21 O31 C331 167.46(19) . . . . ?
O11 P21 O31 C331 -86.9(2) . . . . ?
Cu1 P21 O31 C331 42.8(2) . . . . ?
C81 N11 C11 C21 -0.1(2) . . . . ?
Cu1 N11 C11 C21 -179.62(15) . . . . ?
C81 N11 C11 P11 178.37(15) . . . . ?
Cu1 N11 C11 P11 -1.2(2) . . . . ?
C101 P11 C11 N11 59.27(18) . . . . ?
C191 P11 C11 N11 -58.14(18) . . . . ?
C281 P11 C11 N11 -179.40(16) . . . . ?
C101 P11 C11 C21 -122.7(2) . . . . ?
C191 P11 C11 C21 119.9(2) . . . . ?
C281 P11 C11 C21 -1.4(3) . . . . ?
N11 C11 C21 C31 -0.2(3) . . . . ?
P11 C11 C21 C31 -178.21(18) . . . . ?
N11 C11 C21 C91 -179.8(2) . . . . ?
P11 C11 C21 C91 2.1(4) . . . . ?
C11 C21 C31 C41 -179.6(2) . . . . ?
C91 C21 C31 C41 0.1(4) . . . . ?
C11 C21 C31 C81 0.3(2) . . . . ?
C91 C21 C31 C81 180.0(2) . . . . ?
C21 C31 C41 C51 -179.4(2) . . . . ?
C81 C31 C41 C51 0.8(3) . . . . ?
C31 C41 C51 C61 -0.3(4) . . . . ?
C41 C51 C61 C71 -0.4(4) . . . . ?
C51 C61 C71 C81 0.5(4) . . . . ?
C11 N11 C81 C71 -179.5(2) . . . . ?
Cu1 N11 C81 C71 -0.1(4) . . . . ?
C11 N11 C81 C31 0.3(2) . . . . ?
Cu1 N11 C81 C31 179.70(15) . . . . ?
C61 C71 C81 N11 179.8(2) . . . . ?
C61 C71 C81 C31 0.1(3) . . . . ?
C41 C31 C81 N11 179.51(19) . . . . ?
C21 C31 C81 N11 -0.4(2) . . . . ?
C41 C31 C81 C71 -0.7(3) . . . . ?
C21 C31 C81 C71 179.4(2) . . . . ?
C171 N21 C101 C111 0.2(3) . . . . ?
Cu1 N21 C101 C111 179.66(16) . . . . ?
C171 N21 C101 P11 -177.96(16) . . . . ?
Cu1 N21 C101 P11 1.5(2) . . . . ?
C11 P11 C101 N21 -59.56(19) . . . . ?
C191 P11 C101 N21 57.91(19) . . . . ?
C281 P11 C101 N21 179.00(17) . . . . ?
C11 P11 C101 C111 122.8(2) . . . . ?
C191 P11 C101 C111 -119.8(2) . . . . ?
C281 P11 C101 C111 1.3(3) . . . . ?
N21 C101 C111 C121 -0.7(3) . . . . ?
P11 C101 C111 C121 177.0(2) . . . . ?
N21 C101 C111 C181 179.6(2) . . . . ?
P11 C101 C111 C181 -2.7(4) . . . . ?
C101 C111 C121 C131 179.9(3) . . . . ?
C181 C111 C121 C131 -0.3(4) . . . . ?
C101 C111 C121 C171 0.8(3) . . . . ?
C181 C111 C121 C171 -179.4(2) . . . . ?
C111 C121 C131 C141 -178.5(3) . . . . ?
C171 C121 C131 C141 0.5(3) . . . . ?
C121 C131 C141 C151 -0.1(4) . . . . ?
C131 C141 C151 C161 -0.4(4) . . . . ?
C141 C151 C161 C171 0.4(3) . . . . ?
C101 N21 C171 C161 -179.1(2) . . . . ?
Cu1 N21 C171 C161 1.5(4) . . . . ?
C101 N21 C171 C121 0.4(2) . . . . ?
Cu1 N21 C171 C121 -178.96(16) . . . . ?
C151 C161 C171 N21 179.5(2) . . . . ?
C151 C161 C171 C121 0.0(3) . . . . ?
C131 C121 C171 N21 180.0(2) . . . . ?
C111 C121 C171 N21 -0.8(3) . . . . ?
C131 C121 C171 C161 -0.5(3) . . . . ?
C111 C121 C171 C161 178.8(2) . . . . ?
C261 N31 C191 C201 -0.4(3) . . . . ?
Cu1 N31 C191 C201 178.58(16) . . . . ?
C261 N31 C191 P11 177.15(15) . . . . ?
Cu1 N31 C191 P11 -3.8(2) . . . . ?
C11 P11 C191 N31 61.34(19) . . . . ?
C101 P11 C191 N31 -56.49(19) . . . . ?
C281 P11 C191 N31 -177.43(18) . . . . ?
C11 P11 C191 C201 -121.7(2) . . . . ?
C101 P11 C191 C201 120.5(2) . . . . ?
C281 P11 C191 C201 -0.5(3) . . . . ?
N31 C191 C201 C211 0.7(3) . . . . ?
P11 C191 C201 C211 -176.2(2) . . . . ?
N31 C191 C201 C271 -179.2(2) . . . . ?
P11 C191 C201 C271 3.9(4) . . . . ?
C191 C201 C211 C221 179.4(3) . . . . ?
C271 C201 C211 C221 -0.7(4) . . . . ?
C191 C201 C211 C261 -0.7(2) . . . . ?
C271 C201 C211 C261 179.2(2) . . . . ?
C201 C211 C221 C231 179.4(2) . . . . ?
C261 C211 C221 C231 -0.5(3) . . . . ?
C211 C221 C231 C241 -0.9(4) . . . . ?
C221 C231 C241 C251 1.5(4) . . . . ?
C231 C241 C251 C261 -0.7(3) . . . . ?
C191 N31 C261 C251 179.0(2) . . . . ?
Cu1 N31 C261 C251 0.3(4) . . . . ?
C191 N31 C261 C211 -0.1(2) . . . . ?
Cu1 N31 C261 C211 -178.83(16) . . . . ?
C241 C251 C261 N31 -179.7(2) . . . . ?
C241 C251 C261 C211 -0.6(3) . . . . ?
C221 C211 C261 N31 -179.6(2) . . . . ?
C201 C211 C261 N31 0.5(3) . . . . ?
C221 C211 C261 C251 1.2(3) . . . . ?
C201 C211 C261 C251 -178.7(2) . . . . ?
P21 O11 C291 C301 -163.1(2) . . . . ?
P21 O21 C311 C321 170.9(2) . . . . ?
P21 O31 C331 C341 -156.5(2) . . . . ?
C122 O12 C12 C22 178.9(2) . . . . ?
K1 O12 C12 C22 -45.7(3) . . . . ?
C32 O22 C22 C12 173.9(3) . . . . ?
K1 O22 C22 C12 -45.2(3) . . . . ?
O12 C12 C22 O22 59.2(3) . . . . ?
C22 O22 C32 C42 171.9(3) . . . . ?
K1 O22 C32 C42 30.7(4) . . . . ?
C52 O32 C42 C32 -169.3(3) . . . . ?
K1 O32 C42 C32 61.8(3) . . . . ?
C52 O32 C42 K1 128.9(3) . . . . ?
O22 C32 C42 O32 -62.1(4) . . . . ?
O22 C32 C42 K1 -21.1(3) . . . . ?
C42 O32 C52 C62 -176.1(3) . . . . ?
K1 O32 C52 C62 -49.7(3) . . . . ?
C72 O42 C62 C52 175.4(3) . . . . ?
K1 O42 C62 C52 -48.0(3) . . . . ?
O32 C52 C62 O42 64.4(4) . . . . ?
C62 O42 C72 C82 -179.8(3) . . . . ?
K1 O42 C72 C82 43.5(3) . . . . ?
C92 O52 C82 C72 -178.0(3) . . . . ?
K1 O52 C82 C72 57.1(3) . . . . ?
O42 C72 C82 O52 -67.7(4) . . . . ?
C82 O52 C92 C102 175.0(3) . . . . ?
K1 O52 C92 C102 -60.1(3) . . . . ?
C112 O62 C102 C92 -177.8(2) . . . . ?
K1 O62 C102 C92 -33.5(3) . . . . ?
O52 C92 C102 O62 62.1(3) . . . . ?
C102 O62 C112 C122 -174.0(2) . . . . ?
K1 O62 C112 C122 41.8(3) . . . . ?
C12 O12 C122 C112 -175.2(2) . . . . ?
K1 O12 C122 C112 49.2(2) . . . . ?
O62 C112 C122 O12 -58.9(3) . . . . ?
C23 C13 C23 C33 0.03(14) 2 . . . ?
C23 C13 C23 K1 109.9(6) 2 . . . ?
C13 C23 C33 C43 -0.1(3) . . . . ?
K1 C23 C33 C43 -138.6(4) . . . . ?
C13 C23 C33 K1 138.5(4) . . . . ?
C23 C33 C43 C33 0.03(15) . . . 2 ?
K1 C33 C43 C33 -109.3(6) . . . 2 ?
