#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:45:51 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127627.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_7127627
loop_
_publ_author_name
'Wang, Yong'
'Wang, Meng-Fan'
'Young, David James'
'Zhu, Hua'
'Hu, Fei-Long'
'Mi, Yan'
'Qin, Zhen'
'Chen, Shu Li'
'Lang, Jian-Ping'
_publ_section_title
;
 Tuning the configuration of the flexible metal-alkene-framework affords
 pure cycloisomers in solid state photodimerization.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1129
_journal_page_last               1132
_journal_paper_doi               10.1039/d0cc06939f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C66 H42 Cd2 F8 N6 O8'
_chemical_formula_weight         1423.85
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-09-25 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                101.600(5)
_cell_angle_beta                 103.465(4)
_cell_angle_gamma                94.762(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5990(6)
_cell_length_b                   12.8851(9)
_cell_length_c                   21.3522(12)
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0040
_cell_measurement_theta_min      3.5460
_cell_volume                     3011.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24099
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.419
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0554
_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)+(0.0408P)²+1.8971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6289
_reflns_number_total             10598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06939f2.cif
_cod_data_source_block           CP4
_cod_depositor_comments
'Adding full bibliography for 7127627--7127633.cif.'
_cod_database_code               7127627
_shelx_shelxl_version_number     2017/1
_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, -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
C1 C 2.2617(6) 1.3537(6) 0.8492(3) 0.063(2) Uani 1 1 d . . . . .
H1 H 2.261999 1.305453 0.876294 0.075 Uiso 1 1 calc R U . . .
C2 C 2.1578(6) 1.3530(6) 0.8015(3) 0.0605(19) Uani 1 1 d . . . . .
H2 H 2.090403 1.305413 0.797674 0.073 Uiso 1 1 calc R U . . .
C3 C 2.1529(5) 1.4212(5) 0.7599(3) 0.0454(15) Uani 1 1 d . . . . .
C4 C 2.2570(5) 1.4909(5) 0.7694(4) 0.063(2) Uani 1 1 d . . . . .
H4 H 2.259142 1.539666 0.742872 0.075 Uiso 1 1 calc R U . . .
C5 C 2.3569(6) 1.4873(6) 0.8184(4) 0.062(2) Uani 1 1 d . . . . .
H5 H 2.425365 1.534713 0.823887 0.075 Uiso 1 1 calc R U . . .
C6 C 2.0458(5) 1.4189(5) 0.7073(3) 0.0503(17) Uani 1 1 d . . . . .
H6 H 1.980135 1.369969 0.704467 0.060 Uiso 1 1 calc R U . . .
C7 C 2.0325(5) 1.4782(5) 0.6638(4) 0.0578(19) Uani 1 1 d . . . . .
H7 H 2.098416 1.527539 0.667555 0.069 Uiso 1 1 calc R U . . .
C8 C 1.9277(5) 1.4772(5) 0.6101(3) 0.0538(17) Uani 1 1 d . . . . .
C9 C 1.9308(6) 1.5520(6) 0.5714(4) 0.075(2) Uani 1 1 d . . . . .
H9 H 2.001636 1.598238 0.580649 0.090 Uiso 1 1 calc R U . . .
C10 C 1.7428(6) 1.4937(6) 0.5100(4) 0.078(2) Uani 1 1 d . . . . .
H10 H 1.678290 1.499699 0.476324 0.094 Uiso 1 1 calc R U . . .
C11 C 1.7287(5) 1.4137(5) 0.5432(3) 0.0553(18) Uani 1 1 d . . . . .
C12 C 1.8242(5) 1.4062(5) 0.5942(3) 0.0502(16) Uani 1 1 d . . . . .
H12 H 1.818427 1.353270 0.617663 0.060 Uiso 1 1 calc R U . . .
C13 C 1.6150(6) 1.3426(6) 0.5229(4) 0.064(2) Uani 1 1 d . . . . .
H13 H 1.555243 1.361170 0.491387 0.077 Uiso 1 1 calc R U . . .
C14 C 1.5857(6) 1.2586(6) 0.5421(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 1.644833 1.238960 0.573472 0.080 Uiso 1 1 calc R U . . .
C15 C 1.4687(5) 1.1888(6) 0.5204(3) 0.0544(18) Uani 1 1 d . . . . .
C16 C 1.3782(6) 1.2038(6) 0.4708(4) 0.063(2) Uani 1 1 d . . . . .
H16 H 1.386921 1.260291 0.450399 0.075 Uiso 1 1 calc R U . . .
C17 C 1.2714(6) 1.1320(6) 0.4510(4) 0.064(2) Uani 1 1 d . . . . .
H17 H 1.209985 1.143440 0.417488 0.077 Uiso 1 1 calc R U . . .
C18 C 1.3420(6) 1.0372(6) 0.5251(3) 0.0587(19) Uani 1 1 d . . . . .
H18 H 1.331889 0.979977 0.544624 0.070 Uiso 1 1 calc R U . . .
C19 C 1.4497(6) 1.1048(6) 0.5479(4) 0.065(2) Uani 1 1 d . . . . .
H19 H 1.509099 1.092475 0.582206 0.078 Uiso 1 1 calc R U . . .
C20 C 1.1170(6) 0.8777(6) 0.3065(4) 0.0525(18) Uani 1 1 d . . . . .
C21 C 1.1116(6) 0.8477(6) 0.2347(4) 0.0571(19) Uani 1 1 d . . . . .
C22 C 1.1515(6) 0.7552(6) 0.2074(4) 0.073(2) Uani 1 1 d . . . . .
H22 H 1.187332 0.712917 0.234799 0.088 Uiso 1 1 calc R U . . .
C23 C 1.1397(9) 0.7257(8) 0.1430(6) 0.094(3) Uani 1 1 d . . . . .
C24 C 1.0853(10) 0.7780(11) 0.0994(5) 0.109(4) Uani 1 1 d . . . . .
H24 H 1.076610 0.754318 0.054184 0.131 Uiso 1 1 calc R U . . .
C25 C 1.0423(10) 0.8701(10) 0.1254(6) 0.114(4) Uani 1 1 d . . . . .
C26 C 1.0550(8) 0.9090(7) 0.1934(4) 0.093(3) Uani 1 1 d . . . . .
H26 H 1.027281 0.971896 0.209774 0.112 Uiso 1 1 calc R U . . .
C27 C 1.1051(5) 0.8634(5) 0.5522(3) 0.0470(16) Uani 1 1 d . . . . .
C28 C 1.1465(5) 0.8246(5) 0.6147(3) 0.0454(16) Uani 1 1 d . . . . .
C29 C 1.2362(6) 0.7595(5) 0.6181(4) 0.0584(19) Uani 1 1 d . . . . .
H29 H 1.268856 0.738204 0.582529 0.070 Uiso 1 1 calc R U . . .
C30 C 1.2751(6) 0.7276(6) 0.6770(4) 0.068(2) Uani 1 1 d . . . . .
C31 C 1.2319(7) 0.7579(6) 0.7301(4) 0.073(2) Uani 1 1 d . . . . .
H31 H 1.259680 0.735147 0.768870 0.088 Uiso 1 1 calc R U . . .
C32 C 1.1455(6) 0.8236(6) 0.7244(4) 0.0604(19) Uani 1 1 d . . . . .
C33 C 1.1001(6) 0.8580(5) 0.6682(4) 0.0561(18) Uani 1 1 d . . . . .
H33 H 1.040458 0.902161 0.666167 0.067 Uiso 1 1 calc R U . . .
C34 C 0.8103(6) 0.8466(5) 0.3395(3) 0.0554(18) Uani 1 1 d . . . . .
H34 H 0.829698 0.901566 0.319811 0.067 Uiso 1 1 calc R U . . .
C35 C 0.6970(5) 0.7887(5) 0.3153(3) 0.0577(18) Uani 1 1 d . . . . .
H35 H 0.642366 0.805804 0.280774 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6657(5) 0.7064(5) 0.3423(3) 0.0486(16) Uani 1 1 d . . . . .
C37 C 0.7503(5) 0.6879(5) 0.3945(3) 0.0550(18) Uani 1 1 d . . . . .
H37 H 0.733012 0.633597 0.415141 0.066 Uiso 1 1 calc R U . . .
C38 C 0.8610(5) 0.7500(5) 0.4161(3) 0.0548(18) Uani 1 1 d . . . . .
H38 H 0.916160 0.736265 0.451670 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5471(5) 0.6415(5) 0.3147(3) 0.0577(18) Uani 1 1 d . . . . .
H39 H 0.494550 0.659590 0.279716 0.069 Uiso 1 1 calc R U . . .
C40 C 0.5111(5) 0.5587(5) 0.3370(3) 0.0594(19) Uani 1 1 d . . . . .
H40 H 0.565369 0.544957 0.372969 0.071 Uiso 1 1 calc R U . . .
C41 C 0.3990(5) 0.4863(5) 0.3133(3) 0.0509(17) Uani 1 1 d . . . . .
C42 C 0.3808(6) 0.4063(5) 0.3458(3) 0.0607(19) Uani 1 1 d . . . . .
H42 H 0.442364 0.401649 0.381435 0.073 Uiso 1 1 calc R U . . .
C43 C 0.1972(6) 0.3441(6) 0.2797(4) 0.066(2) Uani 1 1 d . . . . .
H43 H 0.127142 0.296287 0.268677 0.079 Uiso 1 1 calc R U . . .
C44 C 0.2033(5) 0.4190(5) 0.2411(3) 0.0501(17) Uani 1 1 d . . . . .
C45 C 0.3072(5) 0.4908(5) 0.2591(3) 0.0503(17) Uani 1 1 d . . . . .
H45 H 0.315884 0.542219 0.234950 0.060 Uiso 1 1 calc R U . . .
C46 C 0.1049(5) 0.4241(6) 0.1854(3) 0.0613(19) Uani 1 1 d . . . . .
H46 H 0.111982 0.483558 0.167379 0.074 Uiso 1 1 calc R U . . .
C47 C 0.0074(5) 0.3548(5) 0.1575(3) 0.0585(19) Uani 1 1 d . . . . .
H47 H 0.001153 0.293637 0.174023 0.070 Uiso 1 1 calc R U . . .
C48 C -0.0914(5) 0.3640(5) 0.1036(3) 0.0494(16) Uani 1 1 d . . . . .
C49 C -0.1926(6) 0.2876(6) 0.0820(3) 0.063(2) Uani 1 1 d . . . . .
H49 H -0.195931 0.227975 0.100249 0.076 Uiso 1 1 calc R U . . .
C50 C -0.2880(5) 0.3009(6) 0.0332(3) 0.0605(19) Uani 1 1 d . . . . .
H50 H -0.354696 0.248784 0.019388 0.073 Uiso 1 1 calc R U . . .
C51 C -0.1913(5) 0.4554(5) 0.0239(3) 0.0557(18) Uani 1 1 d . . . . .
H51 H -0.189010 0.512629 0.003500 0.067 Uiso 1 1 calc R U . . .
C52 C -0.0931(5) 0.4477(5) 0.0722(4) 0.0601(19) Uani 1 1 d . . . . .
H52 H -0.026631 0.499826 0.083906 0.072 Uiso 1 1 calc R U . . .
C53 C -0.3791(5) 0.6224(6) -0.0502(3) 0.0486(16) Uani 1 1 d . . . . .
C54 C -0.3290(6) 0.7358(5) -0.0460(4) 0.0579(18) Uani 1 1 d . . . . .
C55 C -0.2649(8) 0.7536(7) -0.0913(5) 0.096(3) Uani 1 1 d . . . . .
H55 H -0.251791 0.696793 -0.122208 0.115 Uiso 1 1 calc R U . . .
C56 C -0.2219(9) 0.8557(9) -0.0894(6) 0.116(4) Uani 1 1 d . . . . .
C57 C -0.2378(9) 0.9428(8) -0.0451(6) 0.118(4) Uani 1 1 d . . . . .
H57 H -0.206768 1.012029 -0.044486 0.141 Uiso 1 1 calc R U . . .
C58 C -0.3021(8) 0.9216(7) -0.0018(5) 0.095(3) Uani 1 1 d . . . . .
C59 C -0.3497(6) 0.8206(6) -0.0015(4) 0.070(2) Uani 1 1 d . . . . .
H59 H -0.394858 0.809913 0.027931 0.084 Uiso 1 1 calc R U . . .
C60 C -0.4594(5) 0.2048(6) -0.1530(4) 0.0574(18) Uani 1 1 d . . . . .
C61 C -0.4581(6) 0.0941(7) -0.1878(4) 0.067(2) Uani 1 1 d . . . . .
C62 C -0.4214(6) 0.0763(7) -0.2470(4) 0.086(3) Uani 1 1 d . . . . .
H62 H -0.401403 0.132908 -0.265247 0.103 Uiso 1 1 calc R U . . .
C63 C -0.4160(9) -0.0274(11) -0.2769(6) 0.128(4) Uani 1 1 d . . . . .
C64 C -0.4438(10) -0.1147(10) -0.2520(8) 0.133(5) Uani 1 1 d . . . . .
H64 H -0.437391 -0.184064 -0.272587 0.160 Uiso 1 1 calc R U . . .
C65 C -0.4817(10) -0.0924(9) -0.1946(7) 0.120(4) Uani 1 1 d . . . . .
C66 C -0.4892(7) 0.0076(7) -0.1633(5) 0.088(3) Uani 1 1 d . . . . .
H66 H -0.515608 0.018441 -0.124870 0.105 Uiso 1 1 calc R U . . .
Cd1 Cd -0.45876(4) 0.40167(4) -0.07328(2) 0.04802(16) Uani 1 1 d . . . . .
Cd2 Cd 1.07933(4) 0.92994(4) 0.43117(2) 0.04718(16) Uani 1 1 d . . . . .
F1 F 1.1747(5) 0.6321(4) 0.1163(3) 0.129(2) Uani 1 1 d . . . . .
F2 F 0.9854(7) 0.9283(6) 0.0846(3) 0.181(3) Uani 1 1 d . . . . .
F3 F 1.3611(4) 0.6617(4) 0.6806(2) 0.0966(15) Uani 1 1 d . . . . .
F4 F 1.0995(4) 0.8544(4) 0.7777(2) 0.1020(16) Uani 1 1 d . . . . .
F5 F -0.1610(7) 0.8743(5) -0.1352(4) 0.197(4) Uani 1 1 d . . . . .
F6 F -0.3234(6) 1.0059(4) 0.0404(3) 0.146(2) Uani 1 1 d . . . . .
F7 F -0.3813(6) -0.0431(6) -0.3342(4) 0.199(4) Uani 1 1 d . . . . .
F8 F -0.5122(6) -0.1771(5) -0.1704(4) 0.177(3) Uani 1 1 d . . . . .
N1 N 1.2527(4) 1.0497(4) 0.4769(3) 0.0523(14) Uani 1 1 d . . . . .
N2 N 2.3609(4) 1.4201(4) 0.8581(3) 0.0503(14) Uani 1 1 d . . . . .
N3 N 0.8931(4) 0.8281(4) 0.3892(3) 0.0487(13) Uani 1 1 d . . . . .
N4 N -0.2902(4) 0.3837(4) 0.0050(3) 0.0495(13) Uani 1 1 d . . . . .
N5 N 0.2830(5) 0.3355(5) 0.3306(3) 0.0745(19) Uani 1 1 d . . . . .
N6 N 1.8416(6) 1.5629(6) 0.5226(3) 0.090(2) Uani 1 1 d . . . . .
O1 O -0.4281(4) 0.2817(4) -0.1752(2) 0.0718(14) Uani 1 1 d . . . . .
O2 O -0.4947(4) 0.2174(4) -0.1005(2) 0.0707(14) Uani 1 1 d . . . . .
O3 O -0.3619(4) 0.5501(4) -0.0938(2) 0.0602(12) Uani 1 1 d . . . . .
O4 O -0.4369(4) 0.6046(4) -0.0097(2) 0.0629(13) Uani 1 1 d . . . . .
O5 O 1.0699(4) 0.9586(4) 0.3268(2) 0.0583(12) Uani 1 1 d . . . . .
O6 O 1.1619(4) 0.8198(4) 0.3432(2) 0.0668(13) Uani 1 1 d . . . . .
O7 O 1.1501(4) 0.8295(4) 0.5046(2) 0.0586(12) Uani 1 1 d . . . . .
O8 O 1.0304(4) 0.9259(4) 0.5488(2) 0.0631(13) 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'
Cd Cd -0.8075 1.2024 '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'
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'
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
N2 C1 C2 123.0(6) . . ?
N2 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 116.0(6) . . ?
C2 C3 C6 121.9(6) . . ?
C4 C3 C6 122.1(6) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N2 C5 C4 123.7(6) . . ?
N2 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C3 127.0(6) . . ?
C7 C6 H6 116.5 . . ?
C3 C6 H6 116.5 . . ?
C6 C7 C8 128.5(6) . . ?
C6 C7 H7 115.7 . . ?
C8 C7 H7 115.7 . . ?
C12 C8 C9 116.7(6) . . ?
C12 C8 C7 124.4(6) . . ?
C9 C8 C7 118.9(6) . . ?
N6 C9 C8 125.7(6) . . ?
N6 C9 H9 117.2 . . ?
C8 C9 H9 117.2 . . ?
N6 C10 C11 125.1(7) . . ?
N6 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C12 117.4(6) . . ?
C10 C11 C13 118.7(6) . . ?
C12 C11 C13 123.9(6) . . ?
C8 C12 C11 119.8(6) . . ?
C8 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C11 129.5(7) . . ?
C14 C13 H13 115.3 . . ?
C11 C13 H13 115.3 . . ?
C13 C14 C15 127.7(7) . . ?
C13 C14 H14 116.1 . . ?
C15 C14 H14 116.1 . . ?
C19 C15 C16 117.5(6) . . ?
C19 C15 C14 120.7(7) . . ?
C16 C15 C14 121.7(6) . . ?
C15 C16 C17 118.6(6) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N1 C17 C16 124.3(7) . . ?
N1 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
N1 C18 C19 123.6(6) . . ?
N1 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C15 C19 C18 120.1(7) . . ?
C15 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O6 C20 O5 122.8(7) . . ?
O6 C20 C21 119.2(7) . . ?
O5 C20 C21 117.9(7) . . ?
O6 C20 Cd2 66.8(4) . . ?
O5 C20 Cd2 56.3(3) . . ?
C21 C20 Cd2 168.8(5) . . ?
C22 C21 C26 119.3(8) . . ?
C22 C21 C20 121.6(7) . . ?
C26 C21 C20 118.8(7) . . ?
C23 C22 C21 121.2(9) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 124.0(10) . . ?
C22 C23 F1 120.7(11) . . ?
C24 C23 F1 115.1(11) . . ?
C23 C24 C25 115.9(10) . . ?
C23 C24 H24 122.1 . . ?
C25 C24 H24 122.1 . . ?
F2 C25 C24 119.9(12) . . ?
F2 C25 C26 116.4(12) . . ?
C24 C25 C26 123.7(11) . . ?
C21 C26 C25 115.9(9) . . ?
C21 C26 H26 122.0 . . ?
C25 C26 H26 122.0 . . ?
O8 C27 O7 122.3(6) . . ?
O8 C27 C28 120.1(6) . . ?
O7 C27 C28 117.6(6) . . ?
C33 C28 C29 121.3(6) . . ?
C33 C28 C27 120.3(6) . . ?
C29 C28 C27 118.4(6) . . ?
C28 C29 C30 117.1(6) . . ?
C28 C29 H29 121.4 . . ?
C30 C29 H29 121.4 . . ?
C31 C30 F3 118.7(7) . . ?
C31 C30 C29 123.5(7) . . ?
F3 C30 C29 117.8(7) . . ?
C30 C31 C32 116.9(7) . . ?
C30 C31 H31 121.5 . . ?
C32 C31 H31 121.5 . . ?
C31 C32 C33 123.9(7) . . ?
C31 C32 F4 117.7(7) . . ?
C33 C32 F4 118.3(7) . . ?
C32 C33 C28 117.3(6) . . ?
C32 C33 H33 121.4 . . ?
C28 C33 H33 121.4 . . ?
N3 C34 C35 123.8(6) . . ?
N3 C34 H34 118.1 . . ?
C35 C34 H34 118.1 . . ?
C36 C35 C34 119.9(6) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 116.7(6) . . ?
C35 C36 C39 120.0(6) . . ?
C37 C36 C39 123.4(6) . . ?
C36 C37 C38 119.8(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
N3 C38 C37 123.9(6) . . ?
N3 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C40 C39 C36 123.6(6) . . ?
C40 C39 H39 118.2 . . ?
C36 C39 H39 118.2 . . ?
C39 C40 C41 129.3(6) . . ?
C39 C40 H40 115.3 . . ?
C41 C40 H40 115.3 . . ?
C42 C41 C45 116.6(6) . . ?
C42 C41 C40 118.8(6) . . ?
C45 C41 C40 124.6(6) . . ?
N5 C42 C41 125.6(6) . . ?
N5 C42 H42 117.2 . . ?
C41 C42 H42 117.2 . . ?
N5 C43 C44 125.3(6) . . ?
N5 C43 H43 117.3 . . ?
C44 C43 H43 117.3 . . ?
C45 C44 C43 116.5(6) . . ?
C45 C44 C46 121.0(6) . . ?
C43 C44 C46 122.5(6) . . ?
C44 C45 C41 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C41 C45 H45 119.9 . . ?
C47 C46 C44 128.0(7) . . ?
C47 C46 H46 116.0 . . ?
C44 C46 H46 116.0 . . ?
C46 C47 C48 126.8(6) . . ?
C46 C47 H47 116.6 . . ?
C48 C47 H47 116.6 . . ?
C52 C48 C49 116.1(6) . . ?
C52 C48 C47 123.5(6) . . ?
C49 C48 C47 120.4(6) . . ?
C50 C49 C48 119.4(6) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
N4 C50 C49 123.9(6) . . ?
N4 C50 H50 118.0 . . ?
C49 C50 H50 118.0 . . ?
N4 C51 C52 122.5(6) . . ?
N4 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C48 121.1(6) . . ?
C51 C52 H52 119.4 . . ?
C48 C52 H52 119.4 . . ?
O3 C53 O4 122.6(6) . . ?
O3 C53 C54 118.6(6) . . ?
O4 C53 C54 118.7(6) . . ?
C59 C54 C55 120.1(7) . . ?
C59 C54 C53 122.1(6) . . ?
C55 C54 C53 117.7(7) . . ?
C56 C55 C54 118.5(8) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
C55 C56 C57 123.6(8) . . ?
C55 C56 F5 119.0(10) . . ?
C57 C56 F5 117.4(9) . . ?
C58 C57 C56 115.8(8) . . ?
C58 C57 H57 122.1 . . ?
C56 C57 H57 122.1 . . ?
F6 C58 C57 117.1(8) . . ?
F6 C58 C59 119.1(8) . . ?
C57 C58 C59 123.7(9) . . ?
C58 C59 C54 118.2(7) . . ?
C58 C59 H59 120.9 . . ?
C54 C59 H59 120.9 . . ?
O1 C60 O2 122.2(7) . . ?
O1 C60 C61 120.7(7) . . ?
O2 C60 C61 117.1(7) . . ?
O1 C60 Cd1 66.1(4) . . ?
O2 C60 Cd1 56.2(4) . . ?
C61 C60 Cd1 172.6(6) . . ?
C66 C61 C62 119.2(8) . . ?
C66 C61 C60 121.8(8) . . ?
C62 C61 C60 119.0(8) . . ?
C63 C62 C61 117.7(10) . . ?
C63 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
F7 C63 C62 117.0(13) . . ?
F7 C63 C64 119.2(12) . . ?
C62 C63 C64 123.8(12) . . ?
C65 C64 C63 115.7(11) . . ?
C65 C64 H64 122.1 . . ?
C63 C64 H64 122.1 . . ?
C66 C65 F8 120.4(14) . . ?
C66 C65 C64 123.0(12) . . ?
F8 C65 C64 116.6(12) . . ?
C65 C66 C61 120.5(10) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
O2 Cd1 O3 144.71(17) . . ?
O2 Cd1 N2 93.65(18) . 1_244 ?
O3 Cd1 N2 92.05(17) . 1_244 ?
O2 Cd1 N4 86.39(18) . . ?
O3 Cd1 N4 91.79(17) . . ?
N2 Cd1 N4 173.26(18) 1_244 . ?
O2 Cd1 O4 87.19(16) . 2_465 ?
O3 Cd1 O4 127.88(17) . 2_465 ?
N2 Cd1 O4 87.20(17) 1_244 2_465 ?
N4 Cd1 O4 86.07(17) . 2_465 ?
O2 Cd1 O1 53.93(16) . . ?
O3 Cd1 O1 92.05(17) . . ?
N2 Cd1 O1 84.99(17) 1_244 . ?
N4 Cd1 O1 100.40(17) . . ?
O4 Cd1 O1 139.56(16) 2_465 . ?
O2 Cd1 C60 27.15(18) . . ?
O3 Cd1 C60 118.2(2) . . ?
N2 Cd1 C60 90.27(18) 1_244 . ?
N4 Cd1 C60 92.79(19) . . ?
O4 Cd1 C60 113.9(2) 2_465 . ?
O1 Cd1 C60 26.82(17) . . ?
O7 Cd2 O5 145.22(17) . . ?
O7 Cd2 N1 88.46(18) . . ?
O5 Cd2 N1 91.98(17) . . ?
O7 Cd2 N3 95.28(17) . . ?
O5 Cd2 N3 88.50(17) . . ?
N1 Cd2 N3 172.73(18) . . ?
O7 Cd2 O8 125.58(16) . 2_776 ?
O5 Cd2 O8 89.18(16) . 2_776 ?
N1 Cd2 O8 88.20(17) . 2_776 ?
N3 Cd2 O8 84.55(17) . 2_776 ?
O7 Cd2 O6 91.54(16) . . ?
O5 Cd2 O6 53.74(15) . . ?
N1 Cd2 O6 94.51(17) . . ?
N3 Cd2 O6 91.63(16) . . ?
O8 Cd2 O6 142.87(16) 2_776 . ?
O7 Cd2 C20 118.3(2) . . ?
O5 Cd2 C20 27.06(17) . . ?
N1 Cd2 C20 95.36(18) . . ?
N3 Cd2 C20 88.37(18) . . ?
O8 Cd2 C20 116.1(2) 2_776 . ?
O6 Cd2 C20 26.79(17) . . ?
C17 N1 C18 115.8(6) . . ?
C17 N1 Cd2 119.6(5) . . ?
C18 N1 Cd2 124.3(4) . . ?
C5 N2 C1 116.6(5) . . ?
C5 N2 Cd1 120.6(4) . 1_866 ?
C1 N2 Cd1 122.0(4) . 1_866 ?
C38 N3 C34 115.9(5) . . ?
C38 N3 Cd2 120.9(4) . . ?
C34 N3 Cd2 123.1(4) . . ?
C50 N4 C51 116.8(5) . . ?
C50 N4 Cd1 121.0(4) . . ?
C51 N4 Cd1 122.2(4) . . ?
C43 N5 C42 115.7(6) . . ?
C9 N6 C10 115.3(6) . . ?
C60 O1 Cd1 87.1(4) . . ?
C60 O2 Cd1 96.6(5) . . ?
C53 O3 Cd1 101.1(4) . . ?
C53 O4 Cd1 171.6(5) . 2_465 ?
C20 O5 Cd2 96.6(4) . . ?
C20 O6 Cd2 86.4(4) . . ?
C27 O7 Cd2 102.8(4) . . ?
C27 O8 Cd2 165.0(5) . 2_776 ?
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
C1 N2 1.327(7) . ?
C1 C2 1.383(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(8) . ?
C3 C6 1.461(8) . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 N2 1.325(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.307(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.462(8) . ?
C7 H7 0.9300 . ?
C8 C12 1.378(8) . ?
C8 C9 1.392(9) . ?
C9 N6 1.327(8) . ?
C9 H9 0.9300 . ?
C10 N6 1.330(8) . ?
C10 C11 1.382(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(8) . ?
C11 C13 1.463(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.281(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.484(9) . ?
C14 H14 0.9300 . ?
C15 C19 1.358(9) . ?
C15 C16 1.364(9) . ?
C16 C17 1.406(8) . ?
C16 H16 0.9300 . ?
C17 N1 1.314(8) . ?
C17 H17 0.9300 . ?
C18 N1 1.325(8) . ?
C18 C19 1.386(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O6 1.245(8) . ?
C20 O5 1.263(7) . ?
C20 C21 1.488(9) . ?
C20 Cd2 2.757(7) . ?
C21 C22 1.383(9) . ?
C21 C26 1.388(11) . ?
C22 C23 1.321(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.329(13) . ?
C23 F1 1.363(10) . ?
C24 C25 1.389(13) . ?
C24 H24 0.9300 . ?
C25 F2 1.356(11) . ?
C25 C26 1.405(13) . ?
C26 H26 0.9300 . ?
C27 O8 1.230(7) . ?
C27 O7 1.267(7) . ?
C27 C28 1.507(8) . ?
C28 C33 1.381(8) . ?
C28 C29 1.387(8) . ?
C29 C30 1.388(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.344(10) . ?
C30 F3 1.362(7) . ?
C31 C32 1.365(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.368(9) . ?
C32 F4 1.369(7) . ?
C33 H33 0.9300 . ?
C34 N3 1.331(7) . ?
C34 C35 1.384(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.368(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(8) . ?
C36 C39 1.474(8) . ?
C37 C38 1.381(8) . ?
C37 H37 0.9300 . ?
C38 N3 1.324(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.328(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.456(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.382(8) . ?
C41 C45 1.393(8) . ?
C42 N5 1.327(7) . ?
C42 H42 0.9300 . ?
C43 N5 1.321(8) . ?
C43 C44 1.398(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.383(8) . ?
C44 C46 1.460(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.317(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.455(8) . ?
C47 H47 0.9300 . ?
C48 C52 1.379(8) . ?
C48 C49 1.390(8) . ?
C49 C50 1.381(8) . ?
C49 H49 0.9300 . ?
C50 N4 1.326(8) . ?
C50 H50 0.9300 . ?
C51 N4 1.338(7) . ?
C51 C52 1.372(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O3 1.243(7) . ?
C53 O4 1.253(7) . ?
C53 C54 1.504(8) . ?
C54 C59 1.373(9) . ?
C54 C55 1.393(9) . ?
C55 C56 1.356(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.370(12) . ?
C56 F5 1.379(9) . ?
C57 C58 1.370(11) . ?
C57 H57 0.9300 . ?
C58 F6 1.345(9) . ?
C58 C59 1.372(10) . ?
C59 H59 0.9300 . ?
C60 O1 1.244(8) . ?
C60 O2 1.265(8) . ?
C60 C61 1.474(10) . ?
C60 Cd1 2.754(7) . ?
C61 C66 1.379(10) . ?
C61 C62 1.407(10) . ?
C62 C63 1.373(12) . ?
C62 H62 0.9300 . ?
C63 F7 1.358(12) . ?
C63 C64 1.384(15) . ?
C64 C65 1.381(15) . ?
C64 H64 0.9300 . ?
C65 C66 1.348(12) . ?
C65 F8 1.353(12) . ?
C66 H66 0.9300 . ?
Cd1 O2 2.305(5) . ?
Cd1 O3 2.307(4) . ?
Cd1 N2 2.317(5) 1_244 ?
Cd1 N4 2.318(5) . ?
Cd1 O4 2.378(4) 2_465 ?
Cd1 O1 2.520(5) . ?
Cd2 O7 2.280(4) . ?
Cd2 O5 2.310(4) . ?
Cd2 N1 2.312(5) . ?
Cd2 N3 2.312(5) . ?
Cd2 O8 2.363(5) 2_776 ?
Cd2 O6 2.540(5) . ?
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
N2 C1 C2 C3 0.8(12) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C1 C2 C3 C6 177.4(6) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C6 C3 C4 C5 -177.8(7) . . . . ?
C3 C4 C5 N2 0.1(12) . . . . ?
C2 C3 C6 C7 -178.0(7) . . . . ?
C4 C3 C6 C7 0.1(11) . . . . ?
C3 C6 C7 C8 179.1(6) . . . . ?
C6 C7 C8 C12 -3.8(12) . . . . ?
C6 C7 C8 C9 176.6(7) . . . . ?
C12 C8 C9 N6 2.7(12) . . . . ?
C7 C8 C9 N6 -177.7(8) . . . . ?
N6 C10 C11 C12 1.2(12) . . . . ?
N6 C10 C11 C13 -179.1(7) . . . . ?
C9 C8 C12 C11 -1.9(10) . . . . ?
C7 C8 C12 C11 178.5(7) . . . . ?
C10 C11 C12 C8 0.2(10) . . . . ?
C13 C11 C12 C8 -179.6(6) . . . . ?
C10 C11 C13 C14 173.3(8) . . . . ?
C12 C11 C13 C14 -7.0(12) . . . . ?
C11 C13 C14 C15 179.7(7) . . . . ?
C13 C14 C15 C19 -176.9(8) . . . . ?
C13 C14 C15 C16 5.6(12) . . . . ?
C19 C15 C16 C17 0.0(10) . . . . ?
C14 C15 C16 C17 177.5(6) . . . . ?
C15 C16 C17 N1 -0.7(11) . . . . ?
C16 C15 C19 C18 0.6(10) . . . . ?
C14 C15 C19 C18 -177.0(6) . . . . ?
N1 C18 C19 C15 -0.6(11) . . . . ?
O6 C20 C21 C22 2.2(9) . . . . ?
O5 C20 C21 C22 -174.2(6) . . . . ?
Cd2 C20 C21 C22 -118(3) . . . . ?
O6 C20 C21 C26 176.1(6) . . . . ?
O5 C20 C21 C26 -0.3(9) . . . . ?
Cd2 C20 C21 C26 56(3) . . . . ?
C26 C21 C22 C23 1.9(10) . . . . ?
C20 C21 C22 C23 175.8(6) . . . . ?
C21 C22 C23 C24 -3.0(13) . . . . ?
C21 C22 C23 F1 -177.2(6) . . . . ?
C22 C23 C24 C25 1.6(15) . . . . ?
F1 C23 C24 C25 176.1(8) . . . . ?
C23 C24 C25 F2 -179.9(9) . . . . ?
C23 C24 C25 C26 0.8(16) . . . . ?
C22 C21 C26 C25 0.4(11) . . . . ?
C20 C21 C26 C25 -173.7(7) . . . . ?
F2 C25 C26 C21 178.9(8) . . . . ?
C24 C25 C26 C21 -1.7(14) . . . . ?
O8 C27 C28 C33 0.6(9) . . . . ?
O7 C27 C28 C33 -179.5(5) . . . . ?
O8 C27 C28 C29 -176.1(5) . . . . ?
O7 C27 C28 C29 3.8(8) . . . . ?
C33 C28 C29 C30 1.5(9) . . . . ?
C27 C28 C29 C30 178.1(6) . . . . ?
C28 C29 C30 C31 -1.2(11) . . . . ?
C28 C29 C30 F3 178.5(6) . . . . ?
F3 C30 C31 C32 -179.7(6) . . . . ?
C29 C30 C31 C32 -0.1(12) . . . . ?
C30 C31 C32 C33 1.1(11) . . . . ?
C30 C31 C32 F4 179.3(7) . . . . ?
C31 C32 C33 C28 -0.8(11) . . . . ?
F4 C32 C33 C28 -179.0(6) . . . . ?
C29 C28 C33 C32 -0.6(9) . . . . ?
C27 C28 C33 C32 -177.1(6) . . . . ?
N3 C34 C35 C36 -0.8(10) . . . . ?
C34 C35 C36 C37 1.7(10) . . . . ?
C34 C35 C36 C39 -177.2(6) . . . . ?
C35 C36 C37 C38 -1.1(10) . . . . ?
C39 C36 C37 C38 177.8(6) . . . . ?
C36 C37 C38 N3 -0.6(10) . . . . ?
C35 C36 C39 C40 178.2(7) . . . . ?
C37 C36 C39 C40 -0.6(11) . . . . ?
C36 C39 C40 C41 -177.9(6) . . . . ?
C39 C40 C41 C42 -178.6(7) . . . . ?
C39 C40 C41 C45 1.9(12) . . . . ?
C45 C41 C42 N5 -1.5(11) . . . . ?
C40 C41 C42 N5 179.0(7) . . . . ?
N5 C43 C44 C45 -1.3(11) . . . . ?
N5 C43 C44 C46 -179.9(7) . . . . ?
C43 C44 C45 C41 -0.2(9) . . . . ?
C46 C44 C45 C41 178.5(6) . . . . ?
C42 C41 C45 C44 1.4(9) . . . . ?
C40 C41 C45 C44 -179.1(6) . . . . ?
C45 C44 C46 C47 171.2(7) . . . . ?
C43 C44 C46 C47 -10.2(12) . . . . ?
C44 C46 C47 C48 177.4(7) . . . . ?
C46 C47 C48 C52 2.7(12) . . . . ?
C46 C47 C48 C49 -175.8(7) . . . . ?
C52 C48 C49 C50 -2.1(10) . . . . ?
C47 C48 C49 C50 176.5(7) . . . . ?
C48 C49 C50 N4 -0.2(11) . . . . ?
N4 C51 C52 C48 0.5(11) . . . . ?
C49 C48 C52 C51 1.9(10) . . . . ?
C47 C48 C52 C51 -176.6(6) . . . . ?
O3 C53 C54 C59 176.4(7) . . . . ?
O4 C53 C54 C59 -3.5(10) . . . . ?
O3 C53 C54 C55 -0.3(10) . . . . ?
O4 C53 C54 C55 179.8(7) . . . . ?
C59 C54 C55 C56 1.4(13) . . . . ?
C53 C54 C55 C56 178.1(8) . . . . ?
C54 C55 C56 C57 0.2(17) . . . . ?
C54 C55 C56 F5 -178.4(9) . . . . ?
C55 C56 C57 C58 -0.7(18) . . . . ?
F5 C56 C57 C58 177.9(10) . . . . ?
C56 C57 C58 F6 -177.3(10) . . . . ?
C56 C57 C58 C59 -0.4(17) . . . . ?
F6 C58 C59 C54 178.7(8) . . . . ?
C57 C58 C59 C54 1.9(15) . . . . ?
C55 C54 C59 C58 -2.3(12) . . . . ?
C53 C54 C59 C58 -178.9(7) . . . . ?
O1 C60 C61 C66 178.2(7) . . . . ?
O2 C60 C61 C66 -2.5(10) . . . . ?
O1 C60 C61 C62 -0.4(10) . . . . ?
O2 C60 C61 C62 179.0(6) . . . . ?
C66 C61 C62 C63 -1.3(11) . . . . ?
C60 C61 C62 C63 177.2(7) . . . . ?
C61 C62 C63 F7 179.5(8) . . . . ?
C61 C62 C63 C64 -0.4(16) . . . . ?
F7 C63 C64 C65 -178.1(10) . . . . ?
C62 C63 C64 C65 1.7(18) . . . . ?
C63 C64 C65 C66 -1.4(18) . . . . ?
C63 C64 C65 F8 178.4(9) . . . . ?
F8 C65 C66 C61 179.9(8) . . . . ?
C64 C65 C66 C61 -0.3(16) . . . . ?
C62 C61 C66 C65 1.7(12) . . . . ?
C60 C61 C66 C65 -176.9(7) . . . . ?
C16 C17 N1 C18 0.8(10) . . . . ?
C16 C17 N1 Cd2 -173.7(5) . . . . ?
C19 C18 N1 C17 -0.2(10) . . . . ?
C19 C18 N1 Cd2 174.0(5) . . . . ?
C4 C5 N2 C1 -0.2(11) . . . . ?
C4 C5 N2 Cd1 169.8(6) . . . 1_866 ?
C2 C1 N2 C5 -0.2(10) . . . . ?
C2 C1 N2 Cd1 -170.1(6) . . . 1_866 ?
C37 C38 N3 C34 1.6(10) . . . . ?
C37 C38 N3 Cd2 178.4(5) . . . . ?
C35 C34 N3 C38 -0.8(10) . . . . ?
C35 C34 N3 Cd2 -177.6(5) . . . . ?
C49 C50 N4 C51 2.6(10) . . . . ?
C49 C50 N4 Cd1 -177.3(5) . . . . ?
C52 C51 N4 C50 -2.8(10) . . . . ?
C52 C51 N4 Cd1 177.1(5) . . . . ?
C44 C43 N5 C42 1.3(12) . . . . ?
C41 C42 N5 C43 0.2(11) . . . . ?
C8 C9 N6 C10 -1.4(13) . . . . ?
C11 C10 N6 C9 -0.6(13) . . . . ?
O2 C60 O1 Cd1 4.1(6) . . . . ?
C61 C60 O1 Cd1 -176.5(5) . . . . ?
O1 C60 O2 Cd1 -4.6(7) . . . . ?
C61 C60 O2 Cd1 176.1(5) . . . . ?
O4 C53 O3 Cd1 -0.2(7) . . . . ?
C54 C53 O3 Cd1 180.0(5) . . . . ?
O6 C20 O5 Cd2 -7.4(7) . . . . ?
C21 C20 O5 Cd2 168.9(4) . . . . ?
O5 C20 O6 Cd2 6.7(6) . . . . ?
C21 C20 O6 Cd2 -169.5(5) . . . . ?
O8 C27 O7 Cd2 7.9(7) . . . . ?
C28 C27 O7 Cd2 -172.0(4) . . . . ?
O7 C27 O8 Cd2 -130.8(15) . . . 2_776 ?
C28 C27 O8 Cd2 49.1(19) . . . 2_776 ?
