#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316022.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_4316022
loop_
_publ_author_name
'Jeroen Wassenaar'
'Maxime A. Siegler'
'Anthony L. Spek'
'Bas de Bruin'
'Joost N. H. Reek'
'Jarl Ivar van der Vlugt'
_publ_section_title
;
 Versatile New C3-Symmetric Tripodal Tetraphosphine Ligands; Structural
 Flexibility to Stabilize CuI and RhI Species and Tune Their Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6495
_journal_page_last               6508
_journal_paper_doi               10.1021/ic100221w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C63 H51 Cl Cu N3 P4, C7 H8'
_chemical_formula_sum            'C70 H59 Cl Cu N3 P4'
_chemical_formula_weight         1165.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.007(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3031(4)
_cell_length_b                   16.0640(8)
_cell_length_c                   28.4747(11)
_cell_measurement_reflns_used    33883
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.51
_cell_volume                     5753.3(4)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF08 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            82305
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         13201
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0272P)²+5.6187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                10118
_reflns_number_total             13201
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100221w_si_002_3.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.094981(17) 0.193382(14) 0.327412(8) 0.01442(6) Uani 1 1 d . . .
Cl1 Cl 0.02929(4) 0.29326(3) 0.271551(17) 0.02012(10) Uani 1 1 d . . .
P1 P -0.01901(4) 0.13230(3) 0.360980(17) 0.01446(10) Uani 1 1 d . . .
P2 P 0.23862(4) 0.12075(3) 0.326434(17) 0.01405(10) Uani 1 1 d . . .
P3 P 0.23446(4) 0.39169(3) 0.375501(18) 0.01552(10) Uani 1 1 d . . .
P4 P 0.19521(4) 0.21882(3) 0.409929(17) 0.01167(10) Uani 1 1 d . . .
C1 C 0.07314(14) 0.08644(12) 0.41670(7) 0.0144(4) Uani 1 1 d . . .
C2 C 0.07795(15) 0.01221(12) 0.44066(7) 0.0181(4) Uani 1 1 d . . .
C3 C 0.18013(15) 0.00823(12) 0.47873(7) 0.0167(4) Uani 1 1 d . . .
C4 C 0.22884(17) -0.05331(13) 0.51341(7) 0.0220(4) Uani 1 1 d . . .
H4 H 0.1926 -0.1037 0.5148 0.026 Uiso 1 1 calc R . .
C5 C 0.33012(17) -0.03966(13) 0.54549(7) 0.0238(4) Uani 1 1 d . . .
H5 H 0.3641 -0.0813 0.5690 0.029 Uiso 1 1 calc R . .
C6 C 0.38330(16) 0.03437(13) 0.54387(7) 0.0219(4) Uani 1 1 d . . .
H6 H 0.4529 0.0425 0.5666 0.026 Uiso 1 1 calc R . .
C7 C 0.33717(15) 0.09616(12) 0.51003(7) 0.0189(4) Uani 1 1 d . . .
H7 H 0.3736 0.1467 0.5092 0.023 Uiso 1 1 calc R . .
C8 C 0.23563(15) 0.08169(11) 0.47727(6) 0.0145(4) Uani 1 1 d . . .
C9 C -0.00072(18) -0.05797(14) 0.43149(9) 0.0308(5) Uani 1 1 d . . .
H9A H -0.0566 -0.0438 0.4456 0.046 Uiso 1 1 calc R . .
H9B H 0.0357 -0.1088 0.4472 0.046 Uiso 1 1 calc R . .
H9C H -0.0325 -0.0671 0.3957 0.046 Uiso 1 1 calc R . .
C10 C -0.08298(15) 0.21449(12) 0.38527(7) 0.0180(4) Uani 1 1 d . . .
C11 C -0.07914(15) 0.21855(13) 0.43452(7) 0.0211(4) Uani 1 1 d . . .
H11 H -0.0459 0.1751 0.4568 0.025 Uiso 1 1 calc R . .
C12 C -0.12327(16) 0.28537(15) 0.45149(9) 0.0295(5) Uani 1 1 d . . .
H12 H -0.1194 0.2881 0.4854 0.035 Uiso 1 1 calc R . .
C13 C -0.17265(18) 0.34772(14) 0.41929(10) 0.0350(6) Uani 1 1 d . . .
H13 H -0.2039 0.3931 0.4309 0.042 Uiso 1 1 calc R . .
C14 C -0.1772(2) 0.34487(17) 0.37028(11) 0.0475(7) Uani 1 1 d . . .
H14 H -0.2119 0.3881 0.3482 0.057 Uiso 1 1 calc R . .
C15 C -0.1312(2) 0.27876(16) 0.35315(9) 0.0382(6) Uani 1 1 d . . .
H15 H -0.1327 0.2776 0.3196 0.046 Uiso 1 1 calc R . .
C16 C -0.12115(15) 0.05427(12) 0.33619(7) 0.0178(4) Uani 1 1 d . . .
C17 C -0.20770(16) 0.04445(14) 0.35303(8) 0.0277(5) Uani 1 1 d . . .
H17 H -0.2158 0.0804 0.3780 0.033 Uiso 1 1 calc R . .
C18 C -0.28190(17) -0.01743(16) 0.33355(9) 0.0342(6) Uani 1 1 d . . .
H18 H -0.3405 -0.0241 0.3454 0.041 Uiso 1 1 calc R . .
C19 C -0.27091(18) -0.06946(15) 0.29695(9) 0.0322(5) Uani 1 1 d . . .
H19 H -0.3220 -0.1119 0.2837 0.039 Uiso 1 1 calc R . .
C20 C -0.18595(17) -0.06015(14) 0.27952(8) 0.0284(5) Uani 1 1 d . . .
H20 H -0.1785 -0.0960 0.2543 0.034 Uiso 1 1 calc R . .
C21 C -0.11163(16) 0.00190(13) 0.29902(7) 0.0231(4) Uani 1 1 d . . .
H21 H -0.0536 0.0087 0.2869 0.028 Uiso 1 1 calc R . .
C22 C 0.34871(14) 0.17207(12) 0.37259(7) 0.0146(4) Uani 1 1 d . . .
C23 C 0.45313(14) 0.18384(12) 0.37748(7) 0.0167(4) Uani 1 1 d . . .
C24 C 0.50079(15) 0.22628(12) 0.42380(7) 0.0168(4) Uani 1 1 d . . .
C25 C 0.60568(15) 0.25125(12) 0.44845(8) 0.0216(4) Uani 1 1 d . . .
H25 H 0.6594 0.2430 0.4336 0.026 Uiso 1 1 calc R . .
C26 C 0.62974(16) 0.28782(13) 0.49435(8) 0.0247(5) Uani 1 1 d . . .
H26 H 0.7010 0.3035 0.5118 0.030 Uiso 1 1 calc R . .
C27 C 0.55055(16) 0.30221(12) 0.51582(8) 0.0227(4) Uani 1 1 d . . .
H27 H 0.5691 0.3279 0.5475 0.027 Uiso 1 1 calc R . .
C28 C 0.44569(15) 0.27988(12) 0.49192(7) 0.0189(4) Uani 1 1 d . . .
H28 H 0.3919 0.2909 0.5063 0.023 Uiso 1 1 calc R . .
C29 C 0.42204(14) 0.24060(11) 0.44589(7) 0.0148(4) Uani 1 1 d . . .
C30 C 0.51184(16) 0.15909(15) 0.34261(8) 0.0258(5) Uani 1 1 d . . .
H30A H 0.5093 0.0984 0.3386 0.039 Uiso 1 1 calc R . .
H30B H 0.5860 0.1772 0.3562 0.039 Uiso 1 1 calc R . .
H30C H 0.4784 0.1855 0.3102 0.039 Uiso 1 1 calc R . .
C31 C 0.27471(15) 0.12048(13) 0.27014(7) 0.0184(4) Uani 1 1 d . . .
C32 C 0.31805(16) 0.05168(14) 0.25452(8) 0.0262(5) Uani 1 1 d . . .
H32 H 0.3318 0.0022 0.2739 0.031 Uiso 1 1 calc R . .
C33 C 0.34132(18) 0.05533(16) 0.21038(8) 0.0330(5) Uani 1 1 d . . .
H33 H 0.3714 0.0083 0.1997 0.040 Uiso 1 1 calc R . .
C34 C 0.32113(18) 0.12650(16) 0.18207(8) 0.0340(6) Uani 1 1 d . . .
H34 H 0.3369 0.1284 0.1519 0.041 Uiso 1 1 calc R . .
C35 C 0.27792(18) 0.19521(15) 0.19751(8) 0.0303(5) Uani 1 1 d . . .
H35 H 0.2648 0.2446 0.1781 0.036 Uiso 1 1 calc R . .
C36 C 0.25356(16) 0.19240(14) 0.24136(7) 0.0227(4) Uani 1 1 d . . .
H36 H 0.2226 0.2394 0.2516 0.027 Uiso 1 1 calc R . .
C37 C 0.24936(14) 0.01296(12) 0.34752(7) 0.0159(4) Uani 1 1 d . . .
C38 C 0.32054(15) -0.01170(12) 0.39319(7) 0.0177(4) Uani 1 1 d . . .
H38 H 0.3700 0.0271 0.4132 0.021 Uiso 1 1 calc R . .
C39 C 0.31911(16) -0.09302(13) 0.40941(8) 0.0238(4) Uani 1 1 d . . .
H39 H 0.3669 -0.1094 0.4408 0.029 Uiso 1 1 calc R . .
C40 C 0.24879(18) -0.15018(14) 0.38028(8) 0.0281(5) Uani 1 1 d . . .
H40 H 0.2486 -0.2058 0.3915 0.034 Uiso 1 1 calc R . .
C41 C 0.17837(17) -0.12644(14) 0.33459(8) 0.0277(5) Uani 1 1 d . . .
H41 H 0.1304 -0.1659 0.3144 0.033 Uiso 1 1 calc R . .
C42 C 0.17805(16) -0.04529(13) 0.31851(7) 0.0223(4) Uani 1 1 d . . .
H42 H 0.1289 -0.0290 0.2874 0.027 Uiso 1 1 calc R . .
C43 C 0.21207(14) 0.38139(11) 0.43526(7) 0.0141(4) Uani 1 1 d . . .
C44 C 0.18703(14) 0.43622(12) 0.46632(7) 0.0159(4) Uani 1 1 d . . .
C45 C 0.16056(14) 0.38826(12) 0.50326(7) 0.0154(4) Uani 1 1 d . . .
C46 C 0.12531(15) 0.41265(13) 0.54251(7) 0.0204(4) Uani 1 1 d . . .
H46 H 0.1155 0.4699 0.5482 0.024 Uiso 1 1 calc R . .
C47 C 0.10514(16) 0.35242(13) 0.57266(7) 0.0222(4) Uani 1 1 d . . .
H47 H 0.0802 0.3680 0.5991 0.027 Uiso 1 1 calc R . .
C48 C 0.12126(16) 0.26845(13) 0.56451(7) 0.0211(4) Uani 1 1 d . . .
H48 H 0.1086 0.2279 0.5862 0.025 Uiso 1 1 calc R . .
C49 C 0.15511(15) 0.24256(12) 0.52575(7) 0.0178(4) Uani 1 1 d . . .
H49 H 0.1658 0.1853 0.5206 0.021 Uiso 1 1 calc R . .
C50 C 0.17302(14) 0.30367(11) 0.49445(6) 0.0137(4) Uani 1 1 d . . .
C51 C 0.18518(17) 0.52909(12) 0.46473(8) 0.0218(4) Uani 1 1 d . . .
H51A H 0.2005 0.5482 0.4351 0.033 Uiso 1 1 calc R . .
H51B H 0.2391 0.5510 0.4945 0.033 Uiso 1 1 calc R . .
H51C H 0.1148 0.5490 0.4636 0.033 Uiso 1 1 calc R . .
C52 C 0.15360(15) 0.48300(12) 0.35000(7) 0.0172(4) Uani 1 1 d . . .
C53 C 0.04430(16) 0.47752(13) 0.34162(7) 0.0209(4) Uani 1 1 d . . .
H53 H 0.0150 0.4279 0.3498 0.025 Uiso 1 1 calc R . .
C54 C -0.02134(17) 0.54415(14) 0.32138(7) 0.0253(5) Uani 1 1 d . . .
H54 H -0.0952 0.5406 0.3167 0.030 Uiso 1 1 calc R . .
C55 C 0.01984(17) 0.61600(14) 0.30782(8) 0.0271(5) Uani 1 1 d . . .
H55 H -0.0256 0.6615 0.2938 0.033 Uiso 1 1 calc R . .
C56 C 0.12751(18) 0.62105(14) 0.31478(8) 0.0287(5) Uani 1 1 d . . .
H56 H 0.1559 0.6699 0.3050 0.034 Uiso 1 1 calc R . .
C57 C 0.19433(17) 0.55503(13) 0.33595(7) 0.0228(4) Uani 1 1 d . . .
H57 H 0.2683 0.5591 0.3409 0.027 Uiso 1 1 calc R . .
C58 C 0.37064(15) 0.42940(12) 0.38912(7) 0.0178(4) Uani 1 1 d . . .
C59 C 0.42342(17) 0.40133(13) 0.35709(8) 0.0242(4) Uani 1 1 d . . .
H59 H 0.3884 0.3643 0.3308 0.029 Uiso 1 1 calc R . .
C60 C 0.52640(18) 0.42681(14) 0.36317(9) 0.0322(5) Uani 1 1 d . . .
H60 H 0.5615 0.4071 0.3411 0.039 Uiso 1 1 calc R . .
C61 C 0.57801(17) 0.48050(14) 0.40098(9) 0.0310(5) Uani 1 1 d . . .
H61 H 0.6483 0.4984 0.4048 0.037 Uiso 1 1 calc R . .
C62 C 0.52741(17) 0.50836(14) 0.43341(8) 0.0286(5) Uani 1 1 d . . .
H62 H 0.5631 0.5451 0.4597 0.034 Uiso 1 1 calc R . .
C63 C 0.42446(16) 0.48265(13) 0.42761(8) 0.0230(4) Uani 1 1 d . . .
H63 H 0.3903 0.5016 0.4502 0.028 Uiso 1 1 calc R . .
N1 N 0.17028(12) 0.13163(9) 0.43890(5) 0.0133(3) Uani 1 1 d . . .
N2 N 0.32646(12) 0.20682(9) 0.41414(5) 0.0137(3) Uani 1 1 d . . .
N3 N 0.20474(12) 0.29809(9) 0.45194(5) 0.0131(3) Uani 1 1 d . . .
C1S C 0.5869(2) 0.1988(3) 0.21031(17) 0.0312(9) Uani 0.572(4) 1 d PDU A 1
C2S C 0.5918(3) 0.2662(3) 0.24019(19) 0.0441(12) Uani 0.572(4) 1 d PDU A 1
H2S H 0.6192 0.2603 0.2753 0.053 Uiso 0.572(4) 1 calc PR A 1
C3S C 0.5577(4) 0.3419(3) 0.2198(2) 0.0533(14) Uani 0.572(4) 1 d PDU A 1
H3S H 0.5617 0.3881 0.2411 0.064 Uiso 0.572(4) 1 calc PR A 1
C4S C 0.5181(3) 0.3532(3) 0.16996(18) 0.0489(12) Uani 0.572(4) 1 d PDU A 1
H4S H 0.4949 0.4066 0.1564 0.059 Uiso 0.572(4) 1 calc PR A 1
C5S C 0.5124(4) 0.2860(3) 0.1394(2) 0.0447(12) Uani 0.572(4) 1 d PDU A 1
H5S H 0.4845 0.2926 0.1044 0.054 Uiso 0.572(4) 1 calc PR A 1
C6S C 0.5472(3) 0.2085(4) 0.15965(18) 0.0353(11) Uani 0.572(4) 1 d PDU A 1
H6S H 0.5437 0.1621 0.1385 0.042 Uiso 0.572(4) 1 calc PR A 1
C7S C 0.6237(4) 0.1151(4) 0.2322(2) 0.0578(17) Uani 0.572(4) 1 d PDU A 1
H7S1 H 0.7012 0.1155 0.2475 0.087 Uiso 0.572(4) 1 calc PR A 1
H7S2 H 0.6033 0.0728 0.2060 0.087 Uiso 0.572(4) 1 calc PR A 1
H7S3 H 0.5907 0.1022 0.2575 0.087 Uiso 0.572(4) 1 calc PR A 1
C1' C 0.5225(4) 0.2536(4) 0.1665(2) 0.0359(13) Uani 0.428(4) 1 d PDU A 2
C2' C 0.5528(5) 0.3155(5) 0.2018(3) 0.0499(17) Uani 0.428(4) 1 d PDU A 2
H2' H 0.5249 0.3700 0.1937 0.060 Uiso 0.428(4) 1 calc PR A 2
C3' C 0.6223(5) 0.3000(4) 0.2484(3) 0.0503(17) Uani 0.428(4) 1 d PDU A 2
H3' H 0.6422 0.3436 0.2721 0.060 Uiso 0.428(4) 1 calc PR A 2
C4' C 0.6640(4) 0.2200(4) 0.2610(2) 0.0445(15) Uani 0.428(4) 1 d PDU A 2
H4' H 0.7119 0.2083 0.2932 0.053 Uiso 0.428(4) 1 calc PR A 2
C5' C 0.6338(5) 0.1603(5) 0.2261(3) 0.0412(15) Uani 0.428(4) 1 d PDU A 2
H5' H 0.6615 0.1056 0.2340 0.049 Uiso 0.428(4) 1 calc PR A 2
C6' C 0.5642(4) 0.1758(4) 0.1792(3) 0.0348(14) Uani 0.428(4) 1 d PDU A 2
H6' H 0.5449 0.1321 0.1554 0.042 Uiso 0.428(4) 1 calc PR A 2
C7' C 0.4479(5) 0.2706(5) 0.1166(2) 0.0545(19) Uani 0.428(4) 1 d PDU A 2
H7'1 H 0.4869 0.2929 0.0956 0.082 Uiso 0.428(4) 1 calc PR A 2
H7'2 H 0.3949 0.3113 0.1190 0.082 Uiso 0.428(4) 1 calc PR A 2
H7'3 H 0.4122 0.2188 0.1021 0.082 Uiso 0.428(4) 1 calc PR 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'
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'
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'
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
Cl1 Cu1 P2 120.17(2) . . ?
Cl1 Cu1 P1 116.93(2) . . ?
P2 Cu1 P1 118.02(2) . . ?
Cl1 Cu1 P4 123.81(2) . . ?
P2 Cu1 P4 83.907(18) . . ?
P1 Cu1 P4 83.810(18) . . ?
C16 P1 C1 105.47(9) . . ?
C16 P1 C10 105.36(9) . . ?
C1 P1 C10 103.18(9) . . ?
C16 P1 Cu1 130.94(6) . . ?
C1 P1 Cu1 100.98(6) . . ?
C10 P1 Cu1 107.80(6) . . ?
C22 P2 C31 104.89(9) . . ?
C22 P2 C37 103.57(8) . . ?
C31 P2 C37 105.86(9) . . ?
C22 P2 Cu1 104.12(6) . . ?
C31 P2 Cu1 118.84(6) . . ?
C37 P2 Cu1 117.70(6) . . ?
C52 P3 C43 100.93(8) . . ?
C52 P3 C58 103.48(9) . . ?
C43 P3 C58 106.45(8) . . ?
N1 P4 N2 103.06(7) . . ?
N1 P4 N3 104.59(7) . . ?
N2 P4 N3 101.00(7) . . ?
N1 P4 Cu1 101.86(5) . . ?
N2 P4 Cu1 106.56(5) . . ?
N3 P4 Cu1 135.93(6) . . ?
C2 C1 N1 109.42(16) . . ?
C2 C1 P1 134.40(15) . . ?
N1 C1 P1 115.73(13) . . ?
C1 C2 C3 107.14(16) . . ?
C1 C2 C9 130.71(18) . . ?
C3 C2 C9 122.12(17) . . ?
C4 C3 C8 119.30(18) . . ?
C4 C3 C2 132.13(18) . . ?
C8 C3 C2 108.56(16) . . ?
C5 C4 C3 118.96(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.80(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 121.48(19) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 117.56(18) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
C7 C8 C3 121.88(17) . . ?
C7 C8 N1 130.32(17) . . ?
C3 C8 N1 107.80(16) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.15(19) . . ?
C11 C10 P1 123.28(15) . . ?
C15 C10 P1 117.41(16) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 119.9(2) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C21 C16 C17 118.96(18) . . ?
C21 C16 P1 118.18(15) . . ?
C17 C16 P1 122.86(15) . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 120.69(19) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 C22 N2 109.97(16) . . ?
C23 C22 P2 133.75(15) . . ?
N2 C22 P2 116.26(13) . . ?
C22 C23 C24 106.86(16) . . ?
C22 C23 C30 128.85(18) . . ?
C24 C23 C30 124.29(17) . . ?
C25 C24 C29 119.66(18) . . ?
C25 C24 C23 131.76(18) . . ?
C29 C24 C23 108.56(16) . . ?
C26 C25 C24 119.01(19) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 120.78(18) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 121.59(19) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 117.48(18) . . ?
C27 C28 H28 121.3 . . ?
C29 C28 H28 121.3 . . ?
C28 C29 C24 121.44(17) . . ?
C28 C29 N2 131.16(17) . . ?
C24 C29 N2 107.37(16) . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119.93(18) . . ?
C32 C31 P2 122.85(16) . . ?
C36 C31 P2 117.18(15) . . ?
C31 C32 C33 119.7(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C38 C37 C42 119.08(18) . . ?
C38 C37 P2 122.26(15) . . ?
C42 C37 P2 118.47(14) . . ?
C39 C38 C37 119.95(18) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.45(19) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.57(19) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C44 C43 N3 109.29(15) . . ?
C44 C43 P3 133.89(15) . . ?
N3 C43 P3 116.24(12) . . ?
C43 C44 C45 107.35(16) . . ?
C43 C44 C51 129.12(17) . . ?
C45 C44 C51 123.53(17) . . ?
C50 C45 C46 120.24(17) . . ?
C50 C45 C44 108.51(16) . . ?
C46 C45 C44 131.24(18) . . ?
C47 C46 C45 118.98(19) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.23(18) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 121.99(18) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 117.68(18) . . ?
C48 C49 H49 121.2 . . ?
C50 C49 H49 121.2 . . ?
C49 C50 C45 120.82(17) . . ?
C49 C50 N3 131.63(17) . . ?
C45 C50 N3 107.55(15) . . ?
C44 C51 H51A 109.5 . . ?
C44 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C44 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 118.98(18) . . ?
C57 C52 P3 123.31(15) . . ?
C53 C52 P3 117.60(15) . . ?
C54 C53 C52 120.21(19) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.5(2) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.60(19) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.3(2) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C52 120.4(2) . . ?
C56 C57 H57 119.8 . . ?
C52 C57 H57 119.8 . . ?
C63 C58 C59 118.33(19) . . ?
C63 C58 P3 126.24(15) . . ?
C59 C58 P3 115.43(16) . . ?
C60 C59 C58 120.7(2) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C61 C60 C59 120.3(2) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 119.9(2) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C63 120.0(2) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.8(2) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
C8 N1 C1 107.08(15) . . ?
C8 N1 P4 132.37(13) . . ?
C1 N1 P4 119.27(12) . . ?
C29 N2 C22 107.23(14) . . ?
C29 N2 P4 133.26(13) . . ?
C22 N2 P4 117.82(12) . . ?
C50 N3 C43 107.28(14) . . ?
C50 N3 P4 131.97(12) . . ?
C43 N3 P4 117.20(12) . . ?
C2S C1S C6S 119.2(5) . . ?
C2S C1S C7S 120.7(5) . . ?
C6S C1S C7S 120.1(5) . . ?
C3S C2S C1S 120.1(5) . . ?
C3S C2S H2S 119.9 . . ?
C1S C2S H2S 119.9 . . ?
C4S C3S C2S 121.9(5) . . ?
C4S C3S H3S 119.0 . . ?
C2S C3S H3S 119.0 . . ?
C3S C4S C5S 118.6(5) . . ?
C3S C4S H4S 120.7 . . ?
C5S C4S H4S 120.7 . . ?
C4S C5S C6S 120.1(5) . . ?
C4S C5S H5S 119.9 . . ?
C6S C5S H5S 119.9 . . ?
C1S C6S C5S 120.0(5) . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6' C1' C2' 118.0(6) . . ?
C6' C1' C7' 120.9(7) . . ?
C2' C1' C7' 121.1(7) . . ?
C3' C2' C1' 121.4(7) . . ?
C3' C2' H2' 119.3 . . ?
C1' C2' H2' 119.3 . . ?
C2' C3' C4' 120.1(7) . . ?
C2' C3' H3' 119.9 . . ?
C4' C3' H3' 119.9 . . ?
C5' C4' C3' 117.8(6) . . ?
C5' C4' H4' 121.1 . . ?
C3' C4' H4' 121.1 . . ?
C4' C5' C6' 122.1(7) . . ?
C4' C5' H5' 118.9 . . ?
C6' C5' H5' 118.9 . . ?
C1' C6' C5' 120.6(7) . . ?
C1' C6' H6' 119.7 . . ?
C5' C6' H6' 119.7 . . ?
C1' C7' H7'1 109.5 . . ?
C1' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C1' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
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 Cl1 2.2277(5) . ?
Cu1 P2 2.2468(5) . ?
Cu1 P1 2.2628(5) . ?
Cu1 P4 2.3292(5) . ?
P1 C16 1.8141(19) . ?
P1 C1 1.8155(19) . ?
P1 C10 1.8245(19) . ?
P2 C22 1.8160(19) . ?
P2 C31 1.8169(19) . ?
P2 C37 1.823(2) . ?
P3 C52 1.8241(19) . ?
P3 C43 1.8279(18) . ?
P3 C58 1.828(2) . ?
P4 N1 1.7119(16) . ?
P4 N2 1.7215(15) . ?
P4 N3 1.7233(15) . ?
C1 C2 1.365(3) . ?
C1 N1 1.437(2) . ?
C2 C3 1.438(3) . ?
C2 C9 1.502(3) . ?
C3 C4 1.398(3) . ?
C3 C8 1.400(3) . ?
C4 C5 1.377(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C8 N1 1.405(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.388(3) . ?
C10 C15 1.390(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.389(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.363(3) . ?
C22 N2 1.424(2) . ?
C23 C24 1.436(3) . ?
C23 C30 1.503(3) . ?
C24 C25 1.401(3) . ?
C24 C29 1.406(3) . ?
C25 C26 1.372(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(3) . ?
C28 H28 0.9500 . ?
C29 N2 1.407(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.385(3) . ?
C31 C36 1.391(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 C42 1.395(3) . ?
C38 C39 1.388(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.364(3) . ?
C43 N3 1.434(2) . ?
C44 C45 1.437(3) . ?
C44 C51 1.493(3) . ?
C45 C50 1.401(3) . ?
C45 C46 1.402(3) . ?
C46 C47 1.377(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(3) . ?
C49 H49 0.9500 . ?
C50 N3 1.409(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.391(3) . ?
C52 C53 1.397(3) . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.389(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.391(3) . ?
C58 C59 1.395(3) . ?
C59 C60 1.386(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.376(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.382(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C1S C2S 1.366(6) . ?
C1S C6S 1.374(6) . ?
C1S C7S 1.496(6) . ?
C2S C3S 1.359(7) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.356(7) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.373(6) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.386(6) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C1' C6' 1.367(8) . ?
C1' C2' 1.378(8) . ?
C1' C7' 1.468(8) . ?
C2' C3' 1.370(9) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.399(8) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.347(8) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.378(9) . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 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
Cl1 Cu1 P1 C16 77.40(9) . . . . ?
P2 Cu1 P1 C16 -77.95(9) . . . . ?
P4 Cu1 P1 C16 -157.66(9) . . . . ?
Cl1 Cu1 P1 C1 -160.73(6) . . . . ?
P2 Cu1 P1 C1 43.92(6) . . . . ?
P4 Cu1 P1 C1 -35.79(6) . . . . ?
Cl1 Cu1 P1 C10 -52.91(7) . . . . ?
P2 Cu1 P1 C10 151.75(7) . . . . ?
P4 Cu1 P1 C10 72.04(7) . . . . ?
Cl1 Cu1 P2 C22 97.09(6) . . . . ?
P1 Cu1 P2 C22 -108.39(6) . . . . ?
P4 Cu1 P2 C22 -28.73(6) . . . . ?
Cl1 Cu1 P2 C31 -19.08(8) . . . . ?
P1 Cu1 P2 C31 135.44(8) . . . . ?
P4 Cu1 P2 C31 -144.91(8) . . . . ?
Cl1 Cu1 P2 C37 -148.99(7) . . . . ?
P1 Cu1 P2 C37 5.53(7) . . . . ?
P4 Cu1 P2 C37 85.18(7) . . . . ?
Cl1 Cu1 P4 N1 153.31(6) . . . . ?
P2 Cu1 P4 N1 -84.22(6) . . . . ?
P1 Cu1 P4 N1 34.91(6) . . . . ?
Cl1 Cu1 P4 N2 -99.02(6) . . . . ?
P2 Cu1 P4 N2 23.44(6) . . . . ?
P1 Cu1 P4 N2 142.57(6) . . . . ?
Cl1 Cu1 P4 N3 27.36(8) . . . . ?
P2 Cu1 P4 N3 149.83(8) . . . . ?
P1 Cu1 P4 N3 -91.04(8) . . . . ?
C16 P1 C1 C2 -0.6(2) . . . . ?
C10 P1 C1 C2 109.7(2) . . . . ?
Cu1 P1 C1 C2 -138.83(19) . . . . ?
C16 P1 C1 N1 170.71(13) . . . . ?
C10 P1 C1 N1 -78.98(14) . . . . ?
Cu1 P1 C1 N1 32.44(13) . . . . ?
N1 C1 C2 C3 -0.7(2) . . . . ?
P1 C1 C2 C3 171.00(15) . . . . ?
N1 C1 C2 C9 -178.6(2) . . . . ?
P1 C1 C2 C9 -6.9(4) . . . . ?
C1 C2 C3 C4 -178.3(2) . . . . ?
C9 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C8 0.5(2) . . . . ?
C9 C2 C3 C8 178.64(19) . . . . ?
C8 C3 C4 C5 0.4(3) . . . . ?
C2 C3 C4 C5 179.1(2) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C6 C7 C8 C3 1.3(3) . . . . ?
C6 C7 C8 N1 -178.93(18) . . . . ?
C4 C3 C8 C7 -1.4(3) . . . . ?
C2 C3 C8 C7 179.64(17) . . . . ?
C4 C3 C8 N1 178.85(17) . . . . ?
C2 C3 C8 N1 -0.2(2) . . . . ?
C16 P1 C10 C11 94.05(17) . . . . ?
C1 P1 C10 C11 -16.34(18) . . . . ?
Cu1 P1 C10 C11 -122.64(16) . . . . ?
C16 P1 C10 C15 -90.59(19) . . . . ?
C1 P1 C10 C15 159.02(18) . . . . ?
Cu1 P1 C10 C15 52.73(18) . . . . ?
C15 C10 C11 C12 0.4(3) . . . . ?
P1 C10 C11 C12 175.72(15) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C11 C10 C15 C14 -1.7(4) . . . . ?
P1 C10 C15 C14 -177.3(2) . . . . ?
C13 C14 C15 C10 1.7(4) . . . . ?
C1 P1 C16 C21 -96.14(17) . . . . ?
C10 P1 C16 C21 155.12(16) . . . . ?
Cu1 P1 C16 C21 24.0(2) . . . . ?
C1 P1 C16 C17 83.40(19) . . . . ?
C10 P1 C16 C17 -25.3(2) . . . . ?
Cu1 P1 C16 C17 -156.49(15) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
P1 C16 C17 C18 -178.49(18) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C17 C16 C21 C20 -1.1(3) . . . . ?
P1 C16 C21 C20 178.46(16) . . . . ?
C31 P2 C22 C23 -23.4(2) . . . . ?
C37 P2 C22 C23 87.4(2) . . . . ?
Cu1 P2 C22 C23 -148.99(18) . . . . ?
C31 P2 C22 N2 158.54(13) . . . . ?
C37 P2 C22 N2 -90.66(14) . . . . ?
Cu1 P2 C22 N2 32.98(14) . . . . ?
N2 C22 C23 C24 0.9(2) . . . . ?
P2 C22 C23 C24 -177.25(15) . . . . ?
N2 C22 C23 C30 -178.95(19) . . . . ?
P2 C22 C23 C30 2.9(3) . . . . ?
C22 C23 C24 C25 177.3(2) . . . . ?
C30 C23 C24 C25 -2.8(3) . . . . ?
C22 C23 C24 C29 -0.9(2) . . . . ?
C30 C23 C24 C29 178.91(18) . . . . ?
C29 C24 C25 C26 1.3(3) . . . . ?
C23 C24 C25 C26 -176.8(2) . . . . ?
C24 C25 C26 C27 -1.8(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C29 1.4(3) . . . . ?
C27 C28 C29 C24 -1.8(3) . . . . ?
C27 C28 C29 N2 176.11(18) . . . . ?
C25 C24 C29 C28 0.5(3) . . . . ?
C23 C24 C29 C28 178.97(17) . . . . ?
C25 C24 C29 N2 -177.88(16) . . . . ?
C23 C24 C29 N2 0.6(2) . . . . ?
C22 P2 C31 C32 99.45(18) . . . . ?
C37 P2 C31 C32 -9.70(19) . . . . ?
Cu1 P2 C31 C32 -144.79(15) . . . . ?
C22 P2 C31 C36 -82.82(16) . . . . ?
C37 P2 C31 C36 168.03(15) . . . . ?
Cu1 P2 C31 C36 32.94(18) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?
P2 C31 C32 C33 178.43(17) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C34 C35 C36 C31 1.2(3) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
P2 C31 C36 C35 -178.97(16) . . . . ?
C22 P2 C37 C38 7.94(18) . . . . ?
C31 P2 C37 C38 118.03(16) . . . . ?
Cu1 P2 C37 C38 -106.28(15) . . . . ?
C22 P2 C37 C42 -177.11(15) . . . . ?
C31 P2 C37 C42 -67.02(17) . . . . ?
Cu1 P2 C37 C42 68.67(16) . . . . ?
C42 C37 C38 C39 -0.6(3) . . . . ?
P2 C37 C38 C39 174.34(15) . . . . ?
C37 C38 C39 C40 1.0(3) . . . . ?
C38 C39 C40 C41 -0.4(3) . . . . ?
C39 C40 C41 C42 -0.6(3) . . . . ?
C40 C41 C42 C37 1.1(3) . . . . ?
C38 C37 C42 C41 -0.5(3) . . . . ?
P2 C37 C42 C41 -175.59(16) . . . . ?
C52 P3 C43 C44 -27.2(2) . . . . ?
C58 P3 C43 C44 80.5(2) . . . . ?
C52 P3 C43 N3 143.03(14) . . . . ?
C58 P3 C43 N3 -109.23(14) . . . . ?
N3 C43 C44 C45 -1.3(2) . . . . ?
P3 C43 C44 C45 169.41(15) . . . . ?
N3 C43 C44 C51 178.88(18) . . . . ?
P3 C43 C44 C51 -10.4(3) . . . . ?
C43 C44 C45 C50 1.6(2) . . . . ?
C51 C44 C45 C50 -178.61(17) . . . . ?
C43 C44 C45 C46 -177.10(19) . . . . ?
C51 C44 C45 C46 2.7(3) . . . . ?
C50 C45 C46 C47 1.2(3) . . . . ?
C44 C45 C46 C47 179.72(19) . . . . ?
C45 C46 C47 C48 1.0(3) . . . . ?
C46 C47 C48 C49 -1.6(3) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C48 C49 C50 C45 2.2(3) . . . . ?
C48 C49 C50 N3 -178.38(18) . . . . ?
C46 C45 C50 C49 -2.8(3) . . . . ?
C44 C45 C50 C49 178.36(17) . . . . ?
C46 C45 C50 N3 177.64(16) . . . . ?
C44 C45 C50 N3 -1.2(2) . . . . ?
C43 P3 C52 C57 122.09(17) . . . . ?
C58 P3 C52 C57 12.03(19) . . . . ?
C43 P3 C52 C53 -61.85(16) . . . . ?
C58 P3 C52 C53 -171.91(15) . . . . ?
C57 C52 C53 C54 -2.4(3) . . . . ?
P3 C52 C53 C54 -178.67(15) . . . . ?
C52 C53 C54 C55 2.0(3) . . . . ?
C53 C54 C55 C56 -0.2(3) . . . . ?
C54 C55 C56 C57 -1.0(3) . . . . ?
C55 C56 C57 C52 0.5(3) . . . . ?
C53 C52 C57 C56 1.2(3) . . . . ?
P3 C52 C57 C56 177.22(16) . . . . ?
C52 P3 C58 C63 72.70(19) . . . . ?
C43 P3 C58 C63 -33.2(2) . . . . ?
C52 P3 C58 C59 -106.99(16) . . . . ?
C43 P3 C58 C59 147.09(15) . . . . ?
C63 C58 C59 C60 -0.8(3) . . . . ?
P3 C58 C59 C60 178.90(16) . . . . ?
C58 C59 C60 C61 -0.1(3) . . . . ?
C59 C60 C61 C62 0.8(3) . . . . ?
C60 C61 C62 C63 -0.5(3) . . . . ?
C61 C62 C63 C58 -0.5(3) . . . . ?
C59 C58 C63 C62 1.1(3) . . . . ?
P3 C58 C63 C62 -178.54(16) . . . . ?
C7 C8 N1 C1 179.99(19) . . . . ?
C3 C8 N1 C1 -0.25(19) . . . . ?
C7 C8 N1 P4 13.4(3) . . . . ?
C3 C8 N1 P4 -166.81(14) . . . . ?
C2 C1 N1 C8 0.6(2) . . . . ?
P1 C1 N1 C8 -172.82(12) . . . . ?
C2 C1 N1 P4 169.23(13) . . . . ?
P1 C1 N1 P4 -4.17(18) . . . . ?
N2 P4 N1 C8 29.38(18) . . . . ?
N3 P4 N1 C8 -75.86(17) . . . . ?
Cu1 P4 N1 C8 139.73(16) . . . . ?
N2 P4 N1 C1 -135.88(13) . . . . ?
N3 P4 N1 C1 118.89(13) . . . . ?
Cu1 P4 N1 C1 -25.53(14) . . . . ?
C28 C29 N2 C22 -178.22(19) . . . . ?
C24 C29 N2 C22 -0.09(19) . . . . ?
C28 C29 N2 P4 17.5(3) . . . . ?
C24 C29 N2 P4 -164.39(14) . . . . ?
C23 C22 N2 C29 -0.5(2) . . . . ?
P2 C22 N2 C29 177.99(12) . . . . ?
C23 C22 N2 P4 166.62(13) . . . . ?
P2 C22 N2 P4 -14.88(18) . . . . ?
N1 P4 N2 C29 -100.35(17) . . . . ?
N3 P4 N2 C29 7.63(18) . . . . ?
Cu1 P4 N2 C29 152.85(16) . . . . ?
N1 P4 N2 C22 96.65(14) . . . . ?
N3 P4 N2 C22 -155.38(13) . . . . ?
Cu1 P4 N2 C22 -10.16(14) . . . . ?
C49 C50 N3 C43 -179.09(19) . . . . ?
C45 C50 N3 C43 0.41(19) . . . . ?
C49 C50 N3 P4 23.5(3) . . . . ?
C45 C50 N3 P4 -157.05(14) . . . . ?
C44 C43 N3 C50 0.6(2) . . . . ?
P3 C43 N3 C50 -171.98(12) . . . . ?
C44 C43 N3 P4 161.88(13) . . . . ?
P3 C43 N3 P4 -10.67(18) . . . . ?
N1 P4 N3 C50 -16.52(18) . . . . ?
N2 P4 N3 C50 -123.29(16) . . . . ?
Cu1 P4 N3 C50 108.53(16) . . . . ?
N1 P4 N3 C43 -172.22(13) . . . . ?
N2 P4 N3 C43 81.01(14) . . . . ?
Cu1 P4 N3 C43 -47.17(16) . . . . ?
C6S C1S C2S C3S 0.07(14) . . . . ?
C7S C1S C2S C3S -179.73(13) . . . . ?
C1S C2S C3S C4S -0.02(15) . . . . ?
C2S C3S C4S C5S 0.2(3) . . . . ?
C3S C4S C5S C6S -0.4(4) . . . . ?
C2S C1S C6S C5S -0.3(3) . . . . ?
C7S C1S C6S C5S 179.5(2) . . . . ?
C4S C5S C6S C1S 0.5(4) . . . . ?
C6' C1' C2' C3' -0.16(14) . . . . ?
C7' C1' C2' C3' 179.91(14) . . . . ?
C1' C2' C3' C4' -0.18(14) . . . . ?
C2' C3' C4' C5' 0.3(3) . . . . ?
C3' C4' C5' C6' -0.2(4) . . . . ?
C2' C1' C6' C5' 0.3(3) . . . . ?
C7' C1' C6' C5' -179.7(2) . . . . ?
C4' C5' C6' C1' -0.2(4) . . . . ?
