#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:44:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180234 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/20/7112012.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_7112012
loop_
_publ_author_name
'Soumen K. Samanta'
'Jan W. Bats'
'Michael Schmittel'
_publ_section_title
;
 A five-component nanorotor with speed regulation
;
_journal_name_full               Chem.Commun.
_journal_page_first              2364
_journal_paper_doi               10.1039/c3cc49476d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C74 H68 Cu2 I2 N6 , 2(P F6)'
_chemical_formula_sum            'C74 H68 Cu2 F12 I2 N6 P2'
_chemical_formula_weight         1712.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.8770(10)
_cell_angle_beta                 106.8250(10)
_cell_angle_gamma                101.5750(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4761(6)
_cell_length_b                   12.0349(6)
_cell_length_c                   14.8885(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1776.14(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      171(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18413
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1600
_diffrn_standards_number         431
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0606
_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)+(0.1P)²+1P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                4959
_reflns_number_total             6778
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3cc49476d.txt
_cod_data_source_block           samanta4
_cod_database_code               7112012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.15223(4) 0.07868(5) 0.42022(3) 0.0788(2) Uani 1 1 d .
Cu1 Cu 0.56405(5) 0.61238(5) 0.79281(4) 0.02712(18) Uani 1 1 d .
P1 P 0.04089(12) 0.32508(13) 0.20524(9) 0.0339(3) Uani 1 1 d .
N1 N 0.6543(3) 0.5128(3) 0.8650(3) 0.0255(8) Uani 1 1 d .
N2 N 0.6885(3) 0.7539(3) 0.9251(3) 0.0252(8) Uani 1 1 d .
N3 N 0.4073(4) 0.5586(4) 0.6752(3) 0.0294(9) Uani 1 1 d .
F1 F 0.1902(3) 0.3399(3) 0.2484(2) 0.0471(8) Uani 1 1 d .
F5 F 0.0623(3) 0.4391(3) 0.3032(3) 0.0563(9) Uani 1 1 d .
F3 F 0.0699(3) 0.4153(3) 0.1495(3) 0.0542(9) Uani 1 1 d .
F2 F -0.1092(3) 0.3107(4) 0.1620(3) 0.0689(11) Uani 1 1 d .
C11 C 0.7730(4) 0.7187(4) 0.9861(3) 0.0264(10) Uani 1 1 d .
C16 C 0.3127(5) 0.1839(5) 0.5585(4) 0.0428(13) Uani 1 1 d .
C12 C 0.7541(4) 0.5877(4) 0.9539(3) 0.0246(9) Uani 1 1 d .
C4 C 0.8342(4) 0.5439(4) 1.0149(3) 0.0280(10) Uani 1 1 d .
C14 C 0.3954(5) 0.2953(4) 0.7383(4) 0.0313(11) Uani 1 1 d .
C7 C 0.8753(4) 0.8012(5) 1.0758(3) 0.0300(11) Uani 1 1 d .
F4 F 0.0119(4) 0.2365(4) 0.2613(3) 0.0706(11) Uani 1 1 d .
C23 C 0.5929(4) 0.9036(4) 0.8910(4) 0.0297(10) Uani 1 1 d .
F6 F 0.0213(4) 0.2108(3) 0.1068(3) 0.0785(13) Uani 1 1 d .
C31 C 0.4437(5) 0.8015(5) 0.9610(4) 0.0332(11) Uani 1 1 d .
H31A H 0.3529 0.7838 0.9520 0.050 Uiso 1 1 calc R
H31B H 0.4972 0.8575 1.0315 0.050 Uiso 1 1 calc R
H31C H 0.4648 0.7246 0.9457 0.050 Uiso 1 1 calc R
C1 C 0.6310(4) 0.3918(4) 0.8342(3) 0.0268(10) Uani 1 1 d .
C5 C 0.9391(4) 0.6309(5) 1.1070(3) 0.0323(11) Uani 1 1 d .
H5A H 0.9949 0.6019 1.1482 0.039 Uiso 1 1 calc R
C37 C 0.5006(4) 0.5147(5) 0.5477(3) 0.0348(11) Uani 1 1 d .
H37A H 0.5816 0.5421 0.6019 0.042 Uiso 1 1 calc R
C9 C 0.8016(5) 0.9622(5) 1.0424(4) 0.0352(12) Uani 1 1 d .
H9A H 0.8106 1.0471 1.0595 0.042 Uiso 1 1 calc R
C8 C 0.8882(5) 0.9269(5) 1.1029(4) 0.0354(12) Uani 1 1 d .
H8A H 0.9565 0.9868 1.1628 0.043 Uiso 1 1 calc R
C6 C 0.9586(5) 0.7537(5) 1.1351(3) 0.0348(12) Uani 1 1 d .
H6A H 1.0290 0.8095 1.1954 0.042 Uiso 1 1 calc R
C32 C 0.3033(5) 0.5569(5) 0.6997(4) 0.0353(11) Uani 1 1 d .
H32A H 0.3167 0.5935 0.7697 0.042 Uiso 1 1 calc R
C10 C 0.6982(4) 0.8725(4) 0.9542(3) 0.0288(10) Uani 1 1 d .
C28 C 0.4685(5) 0.8610(4) 0.8896(4) 0.0305(10) Uani 1 1 d .
C24 C 0.6138(5) 0.9676(4) 0.8297(4) 0.0318(11) Uani 1 1 d .
C18 C 0.5415(5) 0.2696(5) 0.6468(4) 0.0342(11) Uani 1 1 d .
C13 C 0.5197(4) 0.3151(4) 0.7367(3) 0.0277(10) Uani 1 1 d .
C2 C 0.7060(5) 0.3394(5) 0.8913(4) 0.0357(11) Uani 1 1 d .
H2A H 0.6865 0.2525 0.8685 0.043 Uiso 1 1 calc R
C22 C 0.6759(5) 0.2949(6) 0.6479(4) 0.0514(15) Uani 1 1 d .
H22A H 0.7373 0.3463 0.7175 0.077 Uiso 1 1 calc R
H22B H 0.6846 0.3379 0.6028 0.077 Uiso 1 1 calc R
H22C H 0.6934 0.2168 0.6243 0.077 Uiso 1 1 calc R
C17 C 0.4353(5) 0.2001(5) 0.5549(4) 0.0424(13) Uani 1 1 d .
C34 C 0.1585(5) 0.4511(6) 0.5291(4) 0.0551(17) Uani 1 1 d .
H34A H 0.0738 0.4132 0.4789 0.066 Uiso 1 1 calc R
C25 C 0.5096(5) 0.9836(5) 0.7653(4) 0.0377(12) Uani 1 1 d .
H25A H 0.5233 1.0271 0.7238 0.045 Uiso 1 1 calc R
C3 C 0.8076(5) 0.4155(5) 0.9805(4) 0.0350(11) Uani 1 1 d .
H3A H 0.8601 0.3813 1.0189 0.042 Uiso 1 1 calc R
C36 C 0.3871(5) 0.5078(5) 0.5742(3) 0.0340(11) Uani 1 1 d .
C33 C 0.1783(5) 0.5054(5) 0.6298(4) 0.0422(13) Uani 1 1 d .
H33A H 0.1081 0.5076 0.6512 0.051 Uiso 1 1 calc R
C27 C 0.3680(5) 0.8772(4) 0.8225(4) 0.0338(11) Uani 1 1 d .
H27A H 0.2835 0.8455 0.8195 0.041 Uiso 1 1 calc R
C20 C 0.1550(5) 0.2078(6) 0.6468(5) 0.0515(15) Uani 1 1 d .
H20A H 0.0952 0.1962 0.5801 0.077 Uiso 1 1 calc R
H20B H 0.1526 0.2791 0.6995 0.077 Uiso 1 1 calc R
H20C H 0.1302 0.1341 0.6609 0.077 Uiso 1 1 calc R
C26 C 0.3855(5) 0.9372(5) 0.7602(4) 0.0397(12) Uani 1 1 d .
C35 C 0.2631(5) 0.4523(6) 0.5016(4) 0.0503(16) Uani 1 1 d .
H35A H 0.2503 0.4145 0.4318 0.060 Uiso 1 1 calc R
C15 C 0.2884(5) 0.2295(5) 0.6469(4) 0.0374(12) Uani 1 1 d .
C19 C 0.3761(5) 0.3423(5) 0.8376(4) 0.0435(13) Uani 1 1 d .
H19A H 0.3352 0.4064 0.8383 0.065 Uiso 1 1 calc R
H19B H 0.4595 0.3766 0.8944 0.065 Uiso 1 1 calc R
H19C H 0.3211 0.2742 0.8444 0.065 Uiso 1 1 calc R
C29 C 0.7484(5) 1.0131(5) 0.8314(4) 0.0441(13) Uani 1 1 d .
H29A H 0.7448 1.0463 0.7786 0.066 Uiso 1 1 calc R
H29B H 0.7834 0.9445 0.8185 0.066 Uiso 1 1 calc R
H29C H 0.8037 1.0778 0.8983 0.066 Uiso 1 1 calc R
C21 C 0.4563(7) 0.1481(7) 0.4570(5) 0.068(2) Uani 1 1 d .
H21A H 0.4216 0.0581 0.4287 0.102 Uiso 1 1 calc R
H21B H 0.5485 0.1731 0.4708 0.102 Uiso 1 1 calc R
H21C H 0.4126 0.1795 0.4080 0.102 Uiso 1 1 calc R
C30 C 0.2725(6) 0.9497(7) 0.6862(5) 0.0609(17) Uani 1 1 d .
H30A H 0.2003 0.8733 0.6561 0.091 Uiso 1 1 calc R
H30B H 0.2963 0.9660 0.6322 0.091 Uiso 1 1 calc R
H30C H 0.2475 1.0182 0.7222 0.091 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N3 Cu1 N2 145.92(16) .
N3 Cu1 N1 130.68(16) .
N2 Cu1 N1 80.86(15) .
F5 P1 F4 89.5(2) .
F5 P1 F6 179.2(2) .
F4 P1 F6 90.8(2) .
F5 P1 F3 90.0(2) .
F4 P1 F3 179.5(2) .
F6 P1 F3 89.7(2) .
F5 P1 F1 89.94(17) .
F4 P1 F1 90.7(2) .
F6 P1 F1 89.4(2) .
F3 P1 F1 89.41(17) .
F5 P1 F2 89.9(2) .
F4 P1 F2 89.4(2) .
F6 P1 F2 90.8(2) .
F3 P1 F2 90.49(18) .
F1 P1 F2 179.8(3) .
C1 N1 C12 118.8(4) .
C1 N1 Cu1 129.2(3) .
C12 N1 Cu1 111.9(3) .
C10 N2 C11 118.7(4) .
C10 N2 Cu1 127.9(3) .
C11 N2 Cu1 113.3(3) .
C32 N3 C36 117.4(4) .
C32 N3 Cu1 112.8(3) .
C36 N3 Cu1 129.2(3) .
N2 C11 C7 123.6(4) .
N2 C11 C12 116.6(4) .
C7 C11 C12 119.7(4) .
C15 C16 C17 124.6(5) .
C15 C16 I1 117.5(4) .
C17 C16 I1 117.8(4) .
N1 C12 C4 123.3(4) .
N1 C12 C11 116.7(4) .
C4 C12 C11 119.9(4) .
C12 C4 C3 116.8(4) .
C12 C4 C5 119.2(4) .
C3 C4 C5 124.0(4) .
C15 C14 C13 119.6(4) .
C15 C14 C19 119.7(4) .
C13 C14 C19 120.6(4) .
C11 C7 C8 117.0(4) .
C11 C7 C6 119.0(4) .
C8 C7 C6 124.0(4) .
C24 C23 C28 119.9(4) .
C24 C23 C10 121.7(4) .
C28 C23 C10 118.2(4) .
N1 C1 C2 121.8(4) .
N1 C1 C13 116.0(4) .
C2 C1 C13 122.2(4) .
C6 C5 C4 120.5(4) .
C37 C37 C36 125.1(5) 2_666
C8 C9 C10 120.2(5) .
C9 C8 C7 119.4(4) .
C5 C6 C7 121.5(4) .
N3 C32 C33 124.3(4) .
N2 C10 C9 120.9(4) .
N2 C10 C23 116.2(4) .
C9 C10 C23 122.9(4) .
C27 C28 C23 118.6(5) .
C27 C28 C31 119.8(4) .
C23 C28 C31 121.6(4) .
C25 C24 C23 119.0(5) .
C25 C24 C29 121.3(5) .
C23 C24 C29 119.7(5) .
C13 C18 C17 118.7(5) .
C13 C18 C22 120.7(4) .
C17 C18 C22 120.6(5) .
C18 C13 C14 122.3(4) .
C18 C13 C1 119.4(4) .
C14 C13 C1 118.3(4) .
C3 C2 C1 119.2(5) .
C16 C17 C18 117.7(5) .
C16 C17 C21 122.5(5) .
C18 C17 C21 119.7(5) .
C33 C34 C35 118.9(5) .
C24 C25 C26 121.4(5) .
C2 C3 C4 120.1(4) .
N3 C36 C35 120.3(4) .
N3 C36 C37 117.1(4) .
C35 C36 C37 122.6(4) .
C34 C33 C32 118.1(5) .
C26 C27 C28 122.5(5) .
C27 C26 C25 118.5(5) .
C27 C26 C30 120.7(5) .
C25 C26 C30 120.8(5) .
C34 C35 C36 121.0(5) .
C16 C15 C14 117.0(5) .
C16 C15 C20 122.5(5) .
C14 C15 C20 120.5(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C16 2.122(5) .
Cu1 N3 1.932(4) .
Cu1 N2 2.039(4) .
Cu1 N1 2.076(4) .
P1 F5 1.581(3) .
P1 F4 1.584(4) .
P1 F6 1.593(4) .
P1 F3 1.595(3) .
P1 F1 1.597(3) .
P1 F2 1.607(3) .
N1 C1 1.329(6) .
N1 C12 1.361(6) .
N2 C10 1.329(6) .
N2 C11 1.355(6) .
N3 C32 1.343(6) .
N3 C36 1.366(6) .
C11 C7 1.400(6) .
C11 C12 1.450(7) .
C16 C15 1.394(7) .
C16 C17 1.399(8) .
C12 C4 1.396(6) .
C4 C3 1.407(7) .
C4 C5 1.442(6) .
C14 C15 1.402(7) .
C14 C13 1.407(7) .
C14 C19 1.510(7) .
C7 C8 1.405(7) .
C7 C6 1.436(7) .
C23 C24 1.403(7) .
C23 C28 1.409(7) .
C23 C10 1.491(7) .
C31 C28 1.512(7) .
C1 C2 1.409(7) .
C1 C13 1.490(6) .
C5 C6 1.358(7) .
C37 C37 1.350(9) 2_666
C37 C36 1.460(7) .
C9 C8 1.366(7) .
C9 C10 1.418(7) .
C32 C33 1.382(7) .
C28 C27 1.381(7) .
C24 C25 1.388(7) .
C24 C29 1.522(7) .
C18 C13 1.398(6) .
C18 C17 1.407(7) .
C18 C22 1.505(7) .
C2 C3 1.375(7) .
C17 C21 1.511(8) .
C34 C33 1.368(8) .
C34 C35 1.376(8) .
C25 C26 1.392(8) .
C36 C35 1.387(7) .
C27 C26 1.373(8) .
C20 C15 1.500(7) .
C26 C30 1.507(8) .
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
N3 Cu1 N1 C1 11.5(5) .
N2 Cu1 N1 C1 177.0(4) .
N3 Cu1 N1 C12 -171.6(3) .
N2 Cu1 N1 C12 -6.2(3) .
N3 Cu1 N2 C10 -16.3(5) .
N1 Cu1 N2 C10 -176.4(4) .
N3 Cu1 N2 C11 166.8(3) .
N1 Cu1 N2 C11 6.7(3) .
N2 Cu1 N3 C32 -63.9(5) .
N1 Cu1 N3 C32 89.8(4) .
N2 Cu1 N3 C36 126.2(4) .
N1 Cu1 N3 C36 -80.1(5) .
C10 N2 C11 C7 -3.7(6) .
Cu1 N2 C11 C7 173.5(3) .
C10 N2 C11 C12 176.6(4) .
Cu1 N2 C11 C12 -6.2(5) .
C1 N1 C12 C4 0.1(6) .
Cu1 N1 C12 C4 -177.1(3) .
C1 N1 C12 C11 -178.0(4) .
Cu1 N1 C12 C11 4.8(5) .
N2 C11 C12 N1 0.8(6) .
C7 C11 C12 N1 -178.8(4) .
N2 C11 C12 C4 -177.4(4) .
C7 C11 C12 C4 3.0(6) .
N1 C12 C4 C3 0.0(7) .
C11 C12 C4 C3 178.1(4) .
N1 C12 C4 C5 178.8(4) .
C11 C12 C4 C5 -3.1(6) .
N2 C11 C7 C8 0.5(7) .
C12 C11 C7 C8 -179.8(4) .
N2 C11 C7 C6 179.5(4) .
C12 C11 C7 C6 -0.9(6) .
C12 N1 C1 C2 0.5(7) .
Cu1 N1 C1 C2 177.2(3) .
C12 N1 C1 C13 179.5(4) .
Cu1 N1 C1 C13 -3.8(6) .
C12 C4 C5 C6 1.2(7) .
C3 C4 C5 C6 179.9(5) .
C10 C9 C8 C7 1.3(7) .
C11 C7 C8 C9 0.6(7) .
C6 C7 C8 C9 -178.3(5) .
C4 C5 C6 C7 1.0(7) .
C11 C7 C6 C5 -1.1(7) .
C8 C7 C6 C5 177.8(5) .
C36 N3 C32 C33 1.2(8) .
Cu1 N3 C32 C33 -170.0(4) .
C11 N2 C10 C9 5.7(6) .
Cu1 N2 C10 C9 -171.1(3) .
C11 N2 C10 C23 -172.5(4) .
Cu1 N2 C10 C23 10.7(6) .
C8 C9 C10 N2 -4.6(7) .
C8 C9 C10 C23 173.5(5) .
C24 C23 C10 N2 -111.0(5) .
C28 C23 C10 N2 65.6(6) .
C24 C23 C10 C9 70.9(6) .
C28 C23 C10 C9 -112.6(5) .
C24 C23 C28 C27 3.9(7) .
C10 C23 C28 C27 -172.7(4) .
C24 C23 C28 C31 -174.6(4) .
C10 C23 C28 C31 8.8(7) .
C28 C23 C24 C25 -2.6(7) .
C10 C23 C24 C25 173.9(4) .
C28 C23 C24 C29 -179.8(4) .
C10 C23 C24 C29 -3.4(7) .
C17 C18 C13 C14 -0.9(8) .
C22 C18 C13 C14 178.9(5) .
C17 C18 C13 C1 -178.4(5) .
C22 C18 C13 C1 1.4(7) .
C15 C14 C13 C18 -1.2(7) .
C19 C14 C13 C18 177.9(5) .
C15 C14 C13 C1 176.3(4) .
C19 C14 C13 C1 -4.7(7) .
N1 C1 C13 C18 99.6(5) .
C2 C1 C13 C18 -81.3(6) .
N1 C1 C13 C14 -77.9(5) .
C2 C1 C13 C14 101.1(6) .
N1 C1 C2 C3 -1.3(7) .
C13 C1 C2 C3 179.8(4) .
C15 C16 C17 C18 -1.5(9) .
I1 C16 C17 C18 -179.8(4) .
C15 C16 C17 C21 179.7(6) .
I1 C16 C17 C21 1.3(8) .
C13 C18 C17 C16 2.1(8) .
C22 C18 C17 C16 -177.6(5) .
C13 C18 C17 C21 -179.0(5) .
C22 C18 C17 C21 1.2(9) .
C23 C24 C25 C26 -0.2(7) .
C29 C24 C25 C26 177.0(5) .
C1 C2 C3 C4 1.4(8) .
C12 C4 C3 C2 -0.8(7) .
C5 C4 C3 C2 -179.5(5) .
C32 N3 C36 C35 -2.8(7) .
Cu1 N3 C36 C35 166.8(4) .
C32 N3 C36 C37 177.4(5) .
Cu1 N3 C36 C37 -13.1(7) .
C37 C37 C36 N3 -170.3(7) 2_666
C37 C37 C36 C35 9.9(11) 2_666
C35 C34 C33 C32 -1.3(10) .
N3 C32 C33 C34 0.9(9) .
C23 C28 C27 C26 -2.5(7) .
C31 C28 C27 C26 176.0(4) .
C28 C27 C26 C25 -0.2(8) .
C28 C27 C26 C30 178.4(5) .
C24 C25 C26 C27 1.6(8) .
C24 C25 C26 C30 -177.0(5) .
C33 C34 C35 C36 -0.3(10) .
N3 C36 C35 C34 2.4(9) .
C37 C36 C35 C34 -177.8(6) .
C17 C16 C15 C14 -0.6(8) .
I1 C16 C15 C14 177.8(4) .
C17 C16 C15 C20 -179.0(6) .
I1 C16 C15 C20 -0.6(7) .
C13 C14 C15 C16 1.8(7) .
C19 C14 C15 C16 -177.2(5) .
C13 C14 C15 C20 -179.7(5) .
C19 C14 C15 C20 1.3(8) .
