#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:24:39 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177873 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/82/7038204.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_7038204
loop_
_publ_author_name
'Nishino, Toshio'
'Yamada, Yasuyuki'
'Akine, Shigehisa'
'Sugimoto, Kunihisa'
'Tanaka, Kentaro'
_publ_section_title
;
 Kinetically "locked" metallomacrocycle.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3831
_journal_page_last               3837
_journal_paper_doi               10.1039/c5dt04635a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C238 H268 Cl12 Co4 F24 N16 O20 P4'
_chemical_formula_sum            'C238 H268 Cl12 Co4 F24 N16 O20 P4'
_chemical_formula_weight         4913.67
_chemical_name_common            Co4L4macrocycle
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                85.578(6)
_cell_angle_beta                 87.291(6)
_cell_angle_gamma                74.752(5)
_cell_formula_units_Z            1
_cell_length_a                   13.109(5)
_cell_length_b                   21.430(7)
_cell_length_c                   27.645(10)
_cell_measurement_reflns_used    62283
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.507
_cell_measurement_theta_min      2.471
_cell_volume                     7468(5)
_computing_cell_refinement       'Rapid Auto'
_computing_data_collection       'Rapid Auto'
_computing_data_reduction        'Rapid Auto'
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_radiation_wavelength     0.689
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.1667
_diffrn_reflns_laue_measured_fraction_full 0.984
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            62283
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.419
_diffrn_reflns_theta_max         25.507
_diffrn_reflns_theta_min         2.471
_exptl_absorpt_coefficient_mu    0.414
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2551
_refine_ls_number_reflns         29870
_refine_ls_number_restraints     2647
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.2495
_refine_ls_R_factor_gt           0.0990
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9693
_reflns_number_total             29870
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5dt04635a2.cif
_cod_data_source_block           Co4L4macrocycle
_cod_depositor_comments          'Adding full bibliography for 7038204.cif.'
_cod_original_cell_volume        7467(4)
_cod_database_code               7038204
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.960
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
Co1 Co 0.61387(6) 0.79879(4) 0.85832(2) 0.0915(3) Uani 1 1 d . . . . .
Co2 Co 1.27613(5) 0.73210(4) 0.39906(2) 0.0821(3) Uani 1 1 d . U . . .
O1 O -0.3607(3) 1.27926(17) 0.65731(13) 0.0896(11) Uani 1 1 d . . . . .
C1 C -0.3342(5) 1.2519(3) 0.6986(2) 0.0994(18) Uani 1 1 d . U . . .
C2 C -0.2406(5) 1.2067(3) 0.7072(2) 0.117(2) Uani 1 1 d . . . . .
H1 H -0.2302 1.1889 0.7389 0.141 Uiso 1 1 calc R U . . .
C3 C -0.1603(4) 1.1848(3) 0.6740(2) 0.0851(16) Uani 1 1 d . . . . .
O2 O -0.1639(3) 1.20587(16) 0.62944(12) 0.0842(10) Uani 1 1 d . . . . .
N1 N 0.0716(3) 1.0320(2) 0.79113(16) 0.0935(14) Uani 1 1 d . U . . .
C4 C 0.0425(4) 1.0654(3) 0.74714(19) 0.0841(16) Uani 1 1 d . . . . .
C5 C -0.0507(4) 1.1065(3) 0.7342(2) 0.0885(16) Uani 1 1 d . . . . .
H2 H -0.1076 1.1141 0.7563 0.106 Uiso 1 1 calc R U . . .
C6 C -0.0614(4) 1.1372(3) 0.68857(19) 0.0833(16) Uani 1 1 d . . . . .
C7 C 0.0218(5) 1.1226(3) 0.6546(2) 0.107(2) Uani 1 1 d . . . . .
H3 H 0.0136 1.1419 0.6233 0.128 Uiso 1 1 calc R U . . .
C8 C 0.1156(5) 1.0799(3) 0.6672(2) 0.116(2) Uani 1 1 d . . . . .
H4 H 0.1707 1.0699 0.6443 0.139 Uiso 1 1 calc R U . . .
C9 C 0.1289(4) 1.0509(3) 0.7152(2) 0.0886(16) Uani 1 1 d . . . . .
C10 C 0.2125(4) 1.0076(3) 0.73994(18) 0.0843(16) Uani 1 1 d . . . . .
C11 C 0.3174(5) 0.9770(3) 0.7273(2) 0.114(2) Uani 1 1 d . . . . .
H5 H 0.3439 0.9829 0.6960 0.137 Uiso 1 1 calc R U . . .
C12 C 0.3794(5) 0.9387(3) 0.7615(2) 0.109(2) Uani 1 1 d . . . . .
H6 H 0.4493 0.9189 0.7531 0.131 Uiso 1 1 calc R U . . .
C13 C 0.3433(4) 0.9276(3) 0.80858(19) 0.0842(16) Uani 1 1 d . . . . .
C14 C 0.2397(4) 0.9573(3) 0.82135(19) 0.0892(17) Uani 1 1 d . . . . .
H7 H 0.2133 0.9504 0.8526 0.107 Uiso 1 1 calc R U . . .
C15 C 0.1756(4) 0.9974(3) 0.78685(19) 0.0816(15) Uani 1 1 d . . . . .
C16 C 0.4152(4) 0.8850(3) 0.84406(19) 0.0861(16) Uani 1 1 d . . . . .
O3 O 0.5080(3) 0.86089(17) 0.82644(11) 0.0912(11) Uani 1 1 d . . . . .
C17 C 0.3861(5) 0.8744(3) 0.8913(2) 0.117(2) Uani 1 1 d . . . . .
H8 H 0.3172 0.8950 0.9007 0.141 Uiso 1 1 calc R U . . .
C18 C 0.4489(5) 0.8361(3) 0.92659(19) 0.0991(18) Uani 1 1 d . U . . .
O4 O 0.5431(3) 0.80347(18) 0.91808(11) 0.0978(12) Uani 1 1 d . . . . .
C19 C -0.4231(5) 1.2637(4) 0.7356(2) 0.076(3) Uani 0.6 1 d G U P A 1
C20 C -0.4964(7) 1.3238(4) 0.7314(3) 0.106(4) Uani 0.6 1 d G U P A 1
H9 H -0.4948 1.3517 0.7041 0.128 Uiso 0.6 1 calc R U P A 1
C21 C -0.5721(6) 1.3422(4) 0.7681(3) 0.139(5) Uani 0.6 1 d G U P A 1
H10 H -0.6211 1.3824 0.7654 0.167 Uiso 0.6 1 calc R U P A 1
C22 C -0.5745(6) 1.3005(5) 0.8090(3) 0.152(5) Uani 0.6 1 d G U P A 1
H11 H -0.6251 1.3128 0.8336 0.182 Uiso 0.6 1 calc R U P A 1
C23 C -0.5012(7) 1.2404(4) 0.8132(2) 0.144(4) Uani 0.6 1 d G U P A 1
H12 H -0.5027 1.2125 0.8405 0.173 Uiso 0.6 1 calc R U P A 1
C24 C -0.4255(6) 1.2220(3) 0.7764(3) 0.111(3) Uani 0.6 1 d G U P A 1
H13 H -0.3764 1.1818 0.7792 0.133 Uiso 0.6 1 calc R U P A 1
C25 C -0.3945(10) 1.2878(6) 0.7417(4) 0.078(4) Uani 0.4 1 d G U P A 2
C26 C -0.4693(12) 1.3467(6) 0.7334(4) 0.125(6) Uani 0.4 1 d G U P A 2
H14 H -0.4729 1.3687 0.7029 0.150 Uiso 0.4 1 calc R U P A 2
C27 C -0.5389(11) 1.3725(6) 0.7706(6) 0.148(7) Uani 0.4 1 d G U P A 2
H15 H -0.5890 1.4119 0.7651 0.177 Uiso 0.4 1 calc R U P A 2
C28 C -0.5336(10) 1.3396(7) 0.8161(5) 0.155(7) Uani 0.4 1 d G U P A 2
H16 H -0.5801 1.3569 0.8411 0.186 Uiso 0.4 1 calc R U P A 2
C29 C -0.4587(12) 1.2807(7) 0.8244(4) 0.159(7) Uani 0.4 1 d G U P A 2
H17 H -0.4551 1.2586 0.8549 0.191 Uiso 0.4 1 calc R U P A 2
C30 C -0.3891(10) 1.2548(6) 0.7872(5) 0.140(7) Uani 0.4 1 d G U P A 2
H18 H -0.3390 1.2154 0.7927 0.169 Uiso 0.4 1 calc R U P A 2
C31 C 0.4175(13) 0.8352(8) 0.9787(4) 0.049(4) Uani 0.35 1 d G U P B 1
C32 C 0.3243(13) 0.8760(7) 0.9960(6) 0.075(6) Uani 0.35 1 d G U P B 1
H19 H 0.2819 0.9070 0.9750 0.089 Uiso 0.35 1 calc R U P B 1
C33 C 0.2945(10) 0.8705(7) 1.0448(6) 0.079(6) Uani 0.35 1 d G U P B 1
H20 H 0.2322 0.8978 1.0563 0.095 Uiso 0.35 1 calc R U P B 1
C34 C 0.3578(10) 0.8242(7) 1.0762(4) 0.071(5) Uani 0.35 1 d G U P B 1
H21 H 0.3379 0.8205 1.1088 0.085 Uiso 0.35 1 calc R U P B 1
C35 C 0.4510(10) 0.7834(6) 1.0589(4) 0.081(5) Uani 0.35 1 d G U P B 1
H22 H 0.4933 0.7524 1.0800 0.097 Uiso 0.35 1 calc R U P B 1
C36 C 0.4808(10) 0.7889(6) 1.0102(5) 0.065(5) Uani 0.35 1 d G U P B 1
H23 H 0.5431 0.7616 0.9986 0.078 Uiso 0.35 1 calc R U P B 1
C37 C 0.4314(18) 0.8552(10) 0.9805(5) 0.073(6) Uani 0.25 1 d G U P B 2
C38 C 0.3316(16) 0.8903(10) 0.9958(7) 0.092(7) Uani 0.25 1 d G U P B 2
H24 H 0.2824 0.9121 0.9730 0.110 Uiso 0.25 1 calc R U P B 2
C39 C 0.3055(12) 0.8927(9) 1.0450(8) 0.097(7) Uani 0.25 1 d G U P B 2
H25 H 0.2387 0.9161 1.0552 0.117 Uiso 0.25 1 calc R U P B 2
C40 C 0.3791(14) 0.8600(9) 1.0790(5) 0.091(7) Uani 0.25 1 d G U P B 2
H26 H 0.3616 0.8616 1.1120 0.109 Uiso 0.25 1 calc R U P B 2
C41 C 0.4788(13) 0.8249(8) 1.0637(5) 0.100(6) Uani 0.25 1 d G U P B 2
H27 H 0.5280 0.8031 1.0865 0.120 Uiso 0.25 1 calc R U P B 2
C42 C 0.5050(12) 0.8226(8) 1.0145(6) 0.087(6) Uani 0.25 1 d G U P B 2
H28 H 0.5717 0.7991 1.0043 0.105 Uiso 0.25 1 calc R U P B 2
C43 C 0.3989(11) 0.8145(6) 0.9761(4) 0.063(4) Uani 0.4 1 d G U P B 3
C44 C 0.3079(10) 0.8556(5) 0.9950(5) 0.080(5) Uani 0.4 1 d G U P B 3
H29 H 0.2688 0.8903 0.9757 0.095 Uiso 0.4 1 calc R U P B 3
C45 C 0.2753(9) 0.8449(6) 1.0428(5) 0.096(5) Uani 0.4 1 d G U P B 3
H30 H 0.2144 0.8724 1.0554 0.115 Uiso 0.4 1 calc R U P B 3
C46 C 0.3337(10) 0.7930(6) 1.0717(4) 0.113(6) Uani 0.4 1 d G U P B 3
H31 H 0.3119 0.7858 1.1036 0.136 Uiso 0.4 1 calc R U P B 3
C47 C 0.4247(10) 0.7519(5) 1.0527(4) 0.107(5) Uani 0.4 1 d G U P B 3
H32 H 0.4637 0.7172 1.0721 0.128 Uiso 0.4 1 calc R U P B 3
C48 C 0.4573(8) 0.7626(5) 1.0049(4) 0.090(5) Uani 0.4 1 d G U P B 3
H33 H 0.5181 0.7351 0.9923 0.108 Uiso 0.4 1 calc R U P B 3
O5 O 0.7152(3) 0.73519(19) 0.89066(12) 0.1100(13) Uani 1 1 d . . . . .
C49 C 0.8003(5) 0.7023(3) 0.8713(2) 0.121(2) Uani 1 1 d . U . . .
C50 C 0.8322(5) 0.7129(3) 0.8245(2) 0.131(3) Uani 1 1 d . . . . .
H34 H 0.8980 0.6876 0.8148 0.157 Uiso 1 1 calc R U . . .
C51 C 0.7776(4) 0.7569(3) 0.79012(19) 0.0887(16) Uani 1 1 d . . . . .
O6 O 0.6874(3) 0.79512(18) 0.79878(11) 0.0932(11) Uani 1 1 d . . . . .
N2 N 1.0676(3) 0.7141(2) 0.66623(14) 0.0806(12) Uani 1 1 d . U . . .
C52 C 0.9664(4) 0.7389(2) 0.68409(19) 0.0761(14) Uani 1 1 d . . . . .
C53 C 0.9290(4) 0.7338(2) 0.73080(18) 0.0826(15) Uani 1 1 d . . . . .
H35 H 0.9738 0.7121 0.7553 0.099 Uiso 1 1 calc R U . . .
C54 C 0.8222(4) 0.7620(3) 0.7409(2) 0.0862(16) Uani 1 1 d . . . . .
C55 C 0.7591(4) 0.7948(3) 0.7029(2) 0.105(2) Uani 1 1 d . . . . .
H36 H 0.6883 0.8146 0.7095 0.126 Uiso 1 1 calc R U . . .
C56 C 0.7977(4) 0.7990(3) 0.6560(2) 0.109(2) Uani 1 1 d . . . . .
H37 H 0.7538 0.8215 0.6315 0.131 Uiso 1 1 calc R U . . .
C57 C 0.9022(4) 0.7696(2) 0.64593(19) 0.0826(15) Uani 1 1 d . . . . .
C58 C 0.9678(4) 0.7618(3) 0.6029(2) 0.0877(16) Uani 1 1 d . . . . .
C59 C 0.9493(4) 0.7816(3) 0.5543(2) 0.111(2) Uani 1 1 d . . . . .
H38 H 0.8827 0.8058 0.5446 0.133 Uiso 1 1 calc R U . . .
C60 C 1.0317(4) 0.7646(3) 0.5206(2) 0.107(2) Uani 1 1 d . . . . .
H39 H 1.0199 0.7777 0.4880 0.128 Uiso 1 1 calc R U . . .
C61 C 1.1314(4) 0.7287(2) 0.53439(18) 0.0799(15) Uani 1 1 d . . . . .
C62 C 1.1504(4) 0.7099(2) 0.58294(19) 0.0816(15) Uani 1 1 d . . . . .
H40 H 1.2172 0.6862 0.5927 0.098 Uiso 1 1 calc R U . . .
C63 C 1.0685(4) 0.7268(2) 0.61654(18) 0.0732(14) Uani 1 1 d . . . . .
C64 C 1.2148(4) 0.7109(3) 0.49668(19) 0.0801(15) Uani 1 1 d . . . . .
O7 O 1.1923(3) 0.74284(17) 0.45550(13) 0.0899(11) Uani 1 1 d . . . . .
C65 C 1.3089(4) 0.6657(2) 0.50504(18) 0.0893(17) Uani 1 1 d . . . . .
H41 H 1.3179 0.6445 0.5358 0.107 Uiso 1 1 calc R U . . .
C66 C 1.3924(4) 0.6488(2) 0.4714(2) 0.0775(15) Uani 1 1 d . . . . .
O8 O 1.3885(2) 0.67125(17) 0.42747(12) 0.0865(10) Uani 1 1 d . . . . .
C67 C 0.8725(6) 0.6571(4) 0.9062(3) 0.134(4) Uani 0.7 1 d G U P C 1
C68 C 0.8336(6) 0.6461(5) 0.9529(3) 0.196(5) Uani 0.7 1 d G U P C 1
H42 H 0.7646 0.6673 0.9618 0.235 Uiso 0.7 1 calc R U P C 1
C69 C 0.8977(8) 0.6034(5) 0.9862(3) 0.251(7) Uani 0.7 1 d G U P C 1
H43 H 0.8717 0.5960 1.0174 0.302 Uiso 0.7 1 calc R U P C 1
C70 C 1.0008(8) 0.5716(5) 0.9728(3) 0.237(6) Uani 0.7 1 d G U P C 1
H44 H 1.0437 0.5430 0.9951 0.284 Uiso 0.7 1 calc R U P C 1
C71 C 1.0397(5) 0.5827(4) 0.9262(4) 0.208(5) Uani 0.7 1 d G U P C 1
H45 H 1.1087 0.5614 0.9173 0.250 Uiso 0.7 1 calc R U P C 1
C72 C 0.9756(6) 0.6254(4) 0.8929(3) 0.161(4) Uani 0.7 1 d G U P C 1
H46 H 1.0016 0.6328 0.8617 0.193 Uiso 0.7 1 calc R U P C 1
C73 C 0.8332(13) 0.6265(6) 0.8914(5) 0.111(6) Uani 0.3 1 d G U P C 2
C74 C 0.7811(10) 0.6052(8) 0.9317(6) 0.137(6) Uani 0.3 1 d G U P C 2
H47 H 0.7128 0.6282 0.9402 0.165 Uiso 0.3 1 calc R U P C 2
C75 C 0.8310(15) 0.5496(9) 0.9594(5) 0.159(7) Uani 0.3 1 d G U P C 2
H48 H 0.7961 0.5354 0.9864 0.191 Uiso 0.3 1 calc R U P C 2
C76 C 0.9330(15) 0.5152(7) 0.9468(6) 0.160(7) Uani 0.3 1 d G U P C 2
H49 H 0.9664 0.4779 0.9653 0.192 Uiso 0.3 1 calc R U P C 2
C77 C 0.9851(11) 0.5364(8) 0.9064(6) 0.144(7) Uani 0.3 1 d G U P C 2
H50 H 1.0534 0.5134 0.8979 0.173 Uiso 0.3 1 calc R U P C 2
C78 C 0.9352(13) 0.5920(8) 0.8787(5) 0.132(7) Uani 0.3 1 d G U P C 2
H51 H 0.9701 0.6062 0.8517 0.158 Uiso 0.3 1 calc R U P C 2
C79 C 1.4905(4) 0.6013(2) 0.48475(17) 0.0794(15) Uani 1 1 d D . . . .
C80 C 1.5226(5) 0.5860(3) 0.5317(2) 0.125(2) Uani 1 1 d D . . . .
H52 H 1.4791 0.6062 0.5566 0.150 Uiso 1 1 calc R U . . .
C81 C 1.6166(5) 0.5421(3) 0.5433(2) 0.140(3) Uani 1 1 d D . . . .
H53 H 1.6354 0.5317 0.5755 0.168 Uiso 1 1 calc R U . . .
C82 C 1.6820(5) 0.5138(3) 0.5068(3) 0.133(2) Uani 1 1 d D . . . .
H54 H 1.7471 0.4853 0.5141 0.159 Uiso 1 1 calc R U . . .
C83 C 1.6526(5) 0.5272(3) 0.4595(3) 0.150(3) Uani 1 1 d D . . . .
H55 H 1.6957 0.5066 0.4347 0.180 Uiso 1 1 calc R U . . .
C84 C 1.5585(4) 0.5716(3) 0.4493(2) 0.118(2) Uani 1 1 d D . . . .
H56 H 1.5401 0.5820 0.4170 0.142 Uiso 1 1 calc R U . . .
N3 N 0.6796(4) 0.8666(3) 0.8746(2) 0.1047(17) Uani 1 1 d . . . . .
C85 C 0.6813(6) 0.9167(5) 0.8431(3) 0.123(2) Uani 1 1 d . . . . .
H57 H 0.6493 0.9200 0.8133 0.147 Uiso 1 1 calc R U . . .
C86 C 0.7297(9) 0.9635(6) 0.8538(5) 0.164(3) Uani 1 1 d . . . . .
H58 H 0.7335 0.9978 0.8316 0.196 Uiso 1 1 calc R U . . .
C87 C 0.7717(9) 0.9573(8) 0.8985(7) 0.188(5) Uani 1 1 d . . . . .
H59 H 0.8035 0.9887 0.9071 0.226 Uiso 1 1 calc R U . . .
C88 C 0.7687(9) 0.9066(8) 0.9312(5) 0.177(5) Uani 1 1 d . . . . .
H60 H 0.7984 0.9032 0.9615 0.212 Uiso 1 1 calc R U . . .
C89 C 0.7216(7) 0.8613(5) 0.9186(3) 0.137(3) Uani 1 1 d . . . . .
H61 H 0.7184 0.8265 0.9403 0.165 Uiso 1 1 calc R U . . .
N4 N 0.5486(4) 0.7337(3) 0.8403(2) 0.1109(18) Uani 1 1 d . . . . .
C90 C 0.5157(6) 0.7349(4) 0.7946(3) 0.130(3) Uani 1 1 d . . . . .
H62 H 0.5263 0.7673 0.7721 0.156 Uiso 1 1 calc R U . . .
C91 C 0.4680(9) 0.6909(7) 0.7800(4) 0.178(4) Uani 1 1 d . . . . .
H63 H 0.4457 0.6936 0.7483 0.213 Uiso 1 1 calc R U . . .
C92 C 0.4534(11) 0.6432(8) 0.8121(7) 0.225(6) Uani 1 1 d . . . . .
H64 H 0.4224 0.6120 0.8024 0.270 Uiso 1 1 calc R U . . .
C93 C 0.4845(12) 0.6407(6) 0.8592(6) 0.218(5) Uani 1 1 d . . . . .
H65 H 0.4736 0.6082 0.8816 0.262 Uiso 1 1 calc R U . . .
C94 C 0.5320(7) 0.6869(6) 0.8731(4) 0.153(3) Uani 1 1 d . . . . .
H66 H 0.5524 0.6857 0.9050 0.183 Uiso 1 1 calc R U . . .
N5 N 1.3380(4) 0.7998(2) 0.41606(16) 0.1011(12) Uani 1 1 d . U . . .
C95 C 1.2753(6) 0.8541(3) 0.4337(2) 0.133(2) Uani 1 1 d . U . . .
H67 H 1.2026 0.8595 0.4369 0.159 Uiso 1 1 calc R U . . .
C96 C 1.3203(8) 0.9023(5) 0.4471(4) 0.180(3) Uani 1 1 d . U . . .
H68 H 1.2772 0.9388 0.4607 0.216 Uiso 1 1 calc R U . . .
C97 C 1.4215(10) 0.8974(5) 0.4410(4) 0.196(4) Uani 1 1 d . U . . .
H69 H 1.4510 0.9299 0.4494 0.235 Uiso 1 1 calc R U . . .
C98 C 1.4812(8) 0.8430(5) 0.4219(3) 0.172(3) Uani 1 1 d . U . . .
H70 H 1.5534 0.8385 0.4170 0.207 Uiso 1 1 calc R U . . .
C99 C 1.4402(5) 0.7944(4) 0.4096(2) 0.1207(18) Uani 1 1 d . U . . .
H71 H 1.4840 0.7577 0.3966 0.145 Uiso 1 1 calc R U . . .
N6 N 1.2161(4) 0.6637(2) 0.38291(16) 0.0886(14) Uani 1 1 d . . . . .
C100 C 1.1147(6) 0.6700(4) 0.3885(2) 0.116(2) Uani 1 1 d . . . . .
H72 H 1.0719 0.7075 0.4007 0.139 Uiso 1 1 calc R U . . .
C101 C 1.0691(7) 0.6220(6) 0.3765(4) 0.171(4) Uani 1 1 d . . . . .
H73 H 0.9970 0.6263 0.3811 0.205 Uiso 1 1 calc R U . . .
C102 C 1.1360(10) 0.5668(4) 0.3572(4) 0.168(4) Uani 1 1 d . . . . .
H74 H 1.1089 0.5342 0.3470 0.202 Uiso 1 1 calc R U . . .
C103 C 1.2400(8) 0.5621(4) 0.3538(3) 0.142(3) Uani 1 1 d . . . . .
H75 H 1.2865 0.5246 0.3432 0.170 Uiso 1 1 calc R U . . .
C104 C 1.2764(5) 0.6102(4) 0.3653(2) 0.0990(19) Uani 1 1 d . . . . .
H76 H 1.3484 0.6065 0.3609 0.119 Uiso 1 1 calc R U . . .
C105 C 0.0030(16) 1.0361(9) 0.8323(14) 0.133(6) Uani 0.5 1 d D U P D -1
H77 H 0.0431 1.0114 0.8592 0.160 Uiso 0.5 1 calc R U P D -1
H78 H -0.0514 1.0148 0.8259 0.160 Uiso 0.5 1 calc R U P D -1
C106 C -0.0521(10) 1.1036(8) 0.8487(12) 0.140(5) Uani 0.5 1 d D U P D -1
O9 O -0.1528(10) 1.1157(11) 0.8501(10) 0.220(8) Uani 0.5 1 d D U P D -1
N7 N 0.0003(11) 1.1409(7) 0.8646(8) 0.223(5) Uani 0.5 1 d D U P D -1
C107 C -0.0614(19) 1.2048(7) 0.8779(7) 0.251(6) Uani 0.5 1 d D U P D -1
H79 H -0.0240 1.2200 0.9021 0.301 Uiso 0.5 1 calc R U P D -1
H80 H -0.1288 1.2014 0.8922 0.301 Uiso 0.5 1 calc R U P D -1
C108 C -0.081(2) 1.2543(8) 0.8340(7) 0.271(8) Uani 0.5 1 d D U P D -1
H81 H -0.0136 1.2551 0.8181 0.325 Uiso 0.5 1 calc R U P D -1
H82 H -0.1229 1.2407 0.8109 0.325 Uiso 0.5 1 calc R U P D -1
C109 C -0.137(3) 1.3218(7) 0.8478(7) 0.304(9) Uani 0.5 1 d D U P D -1
H83 H -0.2058 1.3214 0.8624 0.365 Uiso 0.5 1 calc R U P D -1
H84 H -0.0967 1.3348 0.8718 0.365 Uiso 0.5 1 calc R U P D -1
C110 C -0.152(3) 1.3703(9) 0.8052(8) 0.379(13) Uani 0.5 1 d D U P D -1
H85 H -0.2002 1.3604 0.7830 0.455 Uiso 0.5 1 calc R U P D -1
H86 H -0.0849 1.3669 0.7881 0.455 Uiso 0.5 1 calc R U P D -1
C111 C -0.196(3) 1.4384(7) 0.8198(8) 0.332(12) Uani 0.5 1 d D U P D -1
H87 H -0.2429 1.4373 0.8479 0.399 Uiso 0.5 1 calc R U P D -1
H88 H -0.1378 1.4540 0.8298 0.399 Uiso 0.5 1 calc R U P D -1
C112 C -0.2534(19) 1.4847(8) 0.7832(9) 0.287(9) Uani 0.5 1 d D U P D -1
H89 H -0.3247 1.4796 0.7828 0.344 Uiso 0.5 1 calc R U P D -1
H90 H -0.2202 1.4735 0.7518 0.344 Uiso 0.5 1 calc R U P D -1
C113 C -0.261(2) 1.5546(8) 0.7885(8) 0.305(11) Uani 0.5 1 d D U P D -1
H91 H -0.2098 1.5581 0.8117 0.366 Uiso 0.5 1 calc R U P D -1
H92 H -0.3309 1.5756 0.8011 0.366 Uiso 0.5 1 calc R U P D -1
C114 C -0.241(3) 1.5891(11) 0.7404(10) 0.350(14) Uani 0.5 1 d D U P D -1
H93 H -0.2461 1.6338 0.7451 0.524 Uiso 0.5 1 calc R U P D -1
H94 H -0.1710 1.5690 0.7281 0.524 Uiso 0.5 1 calc R U P D -1
H95 H -0.2920 1.5864 0.7176 0.524 Uiso 0.5 1 calc R U P D -1
C115 C 0.1119(12) 1.1302(12) 0.8546(7) 0.258(8) Uani 0.5 1 d D U P D -1
H96 H 0.1241 1.1676 0.8355 0.310 Uiso 0.5 1 calc R U P D -1
H97 H 0.1358 1.0930 0.8351 0.310 Uiso 0.5 1 calc R U P D -1
C116 C 0.1761(13) 1.1188(18) 0.8987(7) 0.370(12) Uani 0.5 1 d D U P D -1
H98 H 0.1553 1.0859 0.9201 0.445 Uiso 0.5 1 calc R U P D -1
H99 H 0.1592 1.1585 0.9156 0.445 Uiso 0.5 1 calc R U P D -1
C117 C 0.2935(13) 1.0979(14) 0.8901(7) 0.358(11) Uani 0.5 1 d D U P D -1
H100 H 0.3115 1.0570 0.8750 0.429 Uiso 0.5 1 calc R U P D -1
H101 H 0.3145 1.1297 0.8678 0.429 Uiso 0.5 1 calc R U P D -1
C118 C 0.3541(17) 1.0903(11) 0.9353(9) 0.392(12) Uani 0.5 1 d D U P D -1
H102 H 0.3038 1.0988 0.9623 0.471 Uiso 0.5 1 calc R U P D -1
H103 H 0.3922 1.1236 0.9335 0.471 Uiso 0.5 1 calc R U P D -1
C119 C 0.431(2) 1.0266(14) 0.9467(8) 0.344(13) Uani 0.5 1 d D U P D -1
H104 H 0.4119 0.9938 0.9296 0.413 Uiso 0.5 1 calc R U P D -1
H105 H 0.5009 1.0292 0.9343 0.413 Uiso 0.5 1 calc R U P D -1
C120 C 0.4388(19) 1.0059(18) 0.9982(10) 0.342(13) Uani 0.5 1 d D U P D -1
H106 H 0.4074 1.0447 1.0151 0.410 Uiso 0.5 1 calc R U P D -1
H107 H 0.3909 0.9783 1.0040 0.410 Uiso 0.5 1 calc R U P D -1
C121 C 0.5302(18) 0.9741(18) 1.0235(8) 0.289(12) Uani 0.5 1 d D U P D -1
H108 H 0.5711 1.0053 1.0263 0.347 Uiso 0.5 1 calc R U P D -1
H109 H 0.5720 0.9409 1.0035 0.347 Uiso 0.5 1 calc R U P D -1
C122 C 0.5200(19) 0.9426(14) 1.0734(9) 0.316(13) Uani 0.5 1 d D U P D -1
H110 H 0.5891 0.9231 1.0858 0.474 Uiso 0.5 1 calc R U P D -1
H111 H 0.4817 0.9748 1.0946 0.474 Uiso 0.5 1 calc R U P D -1
H112 H 0.4826 0.9099 1.0717 0.474 Uiso 0.5 1 calc R U P D -1
C123 C 0.0000(13) 1.0228(9) 0.8329(14) 0.100(4) Uani 0.5 1 d D U P D -2
H113 H 0.0402 0.9986 0.8600 0.120 Uiso 0.5 1 calc R U P D -2
H114 H -0.0498 0.9996 0.8238 0.120 Uiso 0.5 1 calc R U P D -2
C124 C -0.0575(10) 1.0912(8) 0.8460(11) 0.111(5) Uani 0.5 1 d D U P D -2
O10 O -0.1579(9) 1.1039(7) 0.8427(8) 0.111(4) Uani 0.5 1 d D U P D -2
N8 N -0.0093(9) 1.1336(6) 0.8569(6) 0.155(3) Uani 0.5 1 d D U P D -2
C125 C -0.0762(13) 1.1973(6) 0.8685(6) 0.171(5) Uani 0.5 1 d D U P D -2
H115 H -0.0343 1.2202 0.8846 0.205 Uiso 0.5 1 calc R U P D -2
H116 H -0.1328 1.1915 0.8909 0.205 Uiso 0.5 1 calc R U P D -2
C126 C -0.1246(18) 1.2387(7) 0.8229(7) 0.217(7) Uani 0.5 1 d D U P D -2
H117 H -0.0681 1.2481 0.8021 0.260 Uiso 0.5 1 calc R U P D -2
H118 H -0.1604 1.2139 0.8051 0.260 Uiso 0.5 1 calc R U P D -2
C127 C -0.2025(16) 1.3021(8) 0.8348(8) 0.246(8) Uani 0.5 1 d D U P D -2
H119 H -0.2719 1.2947 0.8412 0.295 Uiso 0.5 1 calc R U P D -2
H120 H -0.1810 1.3169 0.8640 0.295 Uiso 0.5 1 calc R U P D -2
C128 C -0.2097(17) 1.3534(8) 0.7950(7) 0.266(9) Uani 0.5 1 d D U P D -2
H121 H -0.2252 1.3371 0.7652 0.320 Uiso 0.5 1 calc R U P D -2
H122 H -0.1416 1.3632 0.7904 0.320 Uiso 0.5 1 calc R U P D -2
C129 C -0.2925(19) 1.4145(8) 0.8043(9) 0.322(10) Uani 0.5 1 d D U P D -2
H123 H -0.2971 1.4432 0.7752 0.387 Uiso 0.5 1 calc R U P D -2
H124 H -0.3597 1.4036 0.8089 0.387 Uiso 0.5 1 calc R U P D -2
C130 C -0.281(3) 1.4504(11) 0.8442(9) 0.401(13) Uani 0.5 1 d D U P D -2
H125 H -0.2185 1.4262 0.8613 0.481 Uiso 0.5 1 calc R U P D -2
H126 H -0.3412 1.4516 0.8663 0.481 Uiso 0.5 1 calc R U P D -2
C131 C -0.273(3) 1.5184(12) 0.8344(13) 0.420(14) Uani 0.5 1 d D U P D -2
H127 H -0.3427 1.5480 0.8360 0.504 Uiso 0.5 1 calc R U P D -2
H128 H -0.2434 1.5233 0.8018 0.504 Uiso 0.5 1 calc R U P D -2
C132 C -0.203(5) 1.536(2) 0.871(2) 0.64(2) Uani 0.5 1 d D U P D -2
H129 H -0.1988 1.5795 0.8635 0.961 Uiso 0.5 1 calc R U P D -2
H130 H -0.2322 1.5315 0.9029 0.961 Uiso 0.5 1 calc R U P D -2
H131 H -0.1331 1.5069 0.8688 0.961 Uiso 0.5 1 calc R U P D -2
C133 C 0.1013(9) 1.1154(9) 0.8683(6) 0.162(5) Uani 0.5 1 d D U P D -2
H132 H 0.1269 1.0685 0.8694 0.195 Uiso 0.5 1 calc R U P D -2
H133 H 0.1088 1.1290 0.9003 0.195 Uiso 0.5 1 calc R U P D -2
C134 C 0.1683(10) 1.1441(7) 0.8329(6) 0.174(6) Uani 0.5 1 d D U P D -2
H134 H 0.1491 1.1379 0.8005 0.208 Uiso 0.5 1 calc R U P D -2
H135 H 0.1505 1.1904 0.8364 0.208 Uiso 0.5 1 calc R U P D -2
C135 C 0.2846(10) 1.1186(10) 0.8364(6) 0.229(7) Uani 0.5 1 d D U P D -2
H136 H 0.3005 1.0732 0.8478 0.274 Uiso 0.5 1 calc R U P D -2
H137 H 0.3090 1.1416 0.8605 0.274 Uiso 0.5 1 calc R U P D -2
C136 C 0.3448(13) 1.1247(12) 0.7899(7) 0.306(10) Uani 0.5 1 d D U P D -2
H138 H 0.3441 1.1700 0.7836 0.367 Uiso 0.5 1 calc R U P D -2
H139 H 0.3065 1.1135 0.7642 0.367 Uiso 0.5 1 calc R U P D -2
C137 C 0.4570(15) 1.0856(16) 0.7861(8) 0.358(12) Uani 0.5 1 d D U P D -2
H140 H 0.4998 1.1050 0.8049 0.430 Uiso 0.5 1 calc R U P D -2
H141 H 0.4613 1.0425 0.8009 0.430 Uiso 0.5 1 calc R U P D -2
C138 C 0.5028(16) 1.0793(15) 0.7379(8) 0.335(12) Uani 0.5 1 d D U P D -2
H142 H 0.4647 1.0525 0.7235 0.402 Uiso 0.5 1 calc R U P D -2
H143 H 0.4765 1.1223 0.7223 0.402 Uiso 0.5 1 calc R U P D -2
C139 C 0.6028(17) 1.0590(16) 0.7184(9) 0.307(11) Uani 0.5 1 d D U P D -2
H144 H 0.6506 1.0492 0.7452 0.368 Uiso 0.5 1 calc R U P D -2
H145 H 0.6171 1.0961 0.6996 0.368 Uiso 0.5 1 calc R U P D -2
C140 C 0.635(3) 1.0025(13) 0.6866(11) 0.341(15) Uani 0.5 1 d D U P D -2
H146 H 0.7084 0.9962 0.6766 0.511 Uiso 0.5 1 calc R U P D -2
H147 H 0.6262 0.9640 0.7044 0.511 Uiso 0.5 1 calc R U P D -2
H148 H 0.5924 1.0112 0.6584 0.511 Uiso 0.5 1 calc R U P D -2
C141 C 1.162(4) 0.6886(10) 0.6941(7) 0.070(4) Uani 0.35 1 d D U P E -1
H149 H 1.2228 0.6883 0.6729 0.084 Uiso 0.35 1 calc R U P E -1
H150 H 1.1651 0.6440 0.7050 0.084 Uiso 0.35 1 calc R U P E -1
C142 C 1.170(3) 0.7254(9) 0.7383(6) 0.092(5) Uani 0.35 1 d D U P E -1
O11 O 1.172(2) 0.6924(9) 0.7789(6) 0.101(5) Uani 0.35 1 d D U P E -1
N9 N 1.1819(18) 0.7832(7) 0.7350(5) 0.138(6) Uani 0.35 1 d D U P E -1
C143 C 1.1843(16) 0.8126(9) 0.7814(6) 0.180(7) Uani 0.35 1 d D U P E -1
H151 H 1.1925 0.8562 0.7747 0.216 Uiso 0.35 1 calc R U P E -1
H152 H 1.2449 0.7875 0.7994 0.216 Uiso 0.35 1 calc R U P E -1
C144 C 1.0823(18) 0.8155(14) 0.8127(6) 0.225(10) Uani 0.35 1 d D U P E -1
H153 H 1.0258 0.8505 0.7992 0.270 Uiso 0.35 1 calc R U P E -1
H154 H 1.0622 0.7754 0.8104 0.270 Uiso 0.35 1 calc R U P E -1
C145 C 1.092(3) 0.8254(13) 0.8653(6) 0.249(11) Uani 0.35 1 d D U P E -1
H155 H 1.1651 0.8235 0.8713 0.299 Uiso 0.35 1 calc R U P E -1
H156 H 1.0495 0.8683 0.8722 0.299 Uiso 0.35 1 calc R U P E -1
C146 C 1.058(4) 0.7767(18) 0.8989(7) 0.287(12) Uani 0.35 1 d D U P E -1
H157 H 1.0943 0.7336 0.8896 0.345 Uiso 0.35 1 calc R U P E -1
H158 H 0.9827 0.7822 0.8960 0.345 Uiso 0.35 1 calc R U P E -1
C147 C 1.081(3) 0.7824(18) 0.9506(7) 0.313(13) Uani 0.35 1 d D U P E -1
H159 H 1.1570 0.7730 0.9532 0.376 Uiso 0.35 1 calc R U P E -1
H160 H 1.0518 0.8273 0.9579 0.376 Uiso 0.35 1 calc R U P E -1
C148 C 1.043(3) 0.7430(15) 0.9876(8) 0.365(13) Uani 0.35 1 d D U P E -1
H161 H 1.1007 0.7241 1.0094 0.438 Uiso 0.35 1 calc R U P E -1
H162 H 1.0275 0.7075 0.9722 0.438 Uiso 0.35 1 calc R U P E -1
C149 C 0.948(3) 0.7735(17) 1.0180(16) 0.378(15) Uani 0.35 1 d D U P E -1
H163 H 0.8998 0.8068 0.9984 0.454 Uiso 0.35 1 calc R U P E -1
H164 H 0.9698 0.7938 1.0445 0.454 Uiso 0.35 1 calc R U P E -1
C150 C 0.892(4) 0.723(3) 1.0385(18) 0.40(2) Uani 0.35 1 d D U P E -1
H165 H 0.8312 0.7436 1.0578 0.603 Uiso 0.35 1 calc R U P E -1
H166 H 0.8693 0.7033 1.0123 0.603 Uiso 0.35 1 calc R U P E -1
H167 H 0.9392 0.6903 1.0583 0.603 Uiso 0.35 1 calc R U P E -1
C151 C 1.1740(15) 0.8220(8) 0.6904(6) 0.182(5) Uani 0.35 1 d D U P E -1
H168 H 1.2023 0.7939 0.6645 0.218 Uiso 0.35 1 calc R U P E -1
H169 H 1.2182 0.8516 0.6919 0.218 Uiso 0.35 1 calc R U P E -1
C152 C 1.0671(19) 0.8600(10) 0.6778(7) 0.204(9) Uani 0.35 1 d D U P E -1
H170 H 1.0288 0.8299 0.6686 0.245 Uiso 0.35 1 calc R U P E -1
H171 H 1.0738 0.8877 0.6491 0.245 Uiso 0.35 1 calc R U P E -1
C153 C 1.0000(16) 0.9012(12) 0.7134(7) 0.252(10) Uani 0.35 1 d D U P E -1
H172 H 1.0453 0.9153 0.7346 0.303 Uiso 0.35 1 calc R U P E -1
H173 H 0.9615 0.8753 0.7333 0.303 Uiso 0.35 1 calc R U P E -1
C154 C 0.9230(15) 0.9593(9) 0.6921(11) 0.271(11) Uani 0.35 1 d D U P E -1
H174 H 0.9316 0.9965 0.7078 0.325 Uiso 0.35 1 calc R U P E -1
H175 H 0.9436 0.9649 0.6582 0.325 Uiso 0.35 1 calc R U P E -1
C155 C 0.8091(15) 0.9625(10) 0.6940(11) 0.245(10) Uani 0.35 1 d D U P E -1
H176 H 0.7925 0.9463 0.6644 0.294 Uiso 0.35 1 calc R U P E -1
H177 H 0.7962 0.9332 0.7207 0.294 Uiso 0.35 1 calc R U P E -1
C156 C 0.7366(15) 1.0246(11) 0.6997(12) 0.231(10) Uani 0.35 1 d D U P E -1
H178 H 0.7769 1.0477 0.7167 0.277 Uiso 0.35 1 calc R U P E -1
H179 H 0.7302 1.0448 0.6670 0.277 Uiso 0.35 1 calc R U P E -1
C157 C 0.636(2) 1.0449(19) 0.7195(11) 0.307(14) Uani 0.35 1 d D U P E -1
H180 H 0.6363 1.0792 0.7404 0.368 Uiso 0.35 1 calc R U P E -1
H181 H 0.6237 1.0090 0.7405 0.368 Uiso 0.35 1 calc R U P E -1
C158 C 0.5411(17) 1.069(2) 0.6880(15) 0.314(17) Uani 0.35 1 d D U P E -1
H182 H 0.4783 1.0809 0.7082 0.470 Uiso 0.35 1 calc R U P E -1
H183 H 0.5486 1.1062 0.6678 0.470 Uiso 0.35 1 calc R U P E -1
H184 H 0.5360 1.0355 0.6680 0.470 Uiso 0.35 1 calc R U P E -1
C159 C 1.154(3) 0.6702(13) 0.6947(7) 0.085(6) Uani 0.35 1 d D U P E -2
H185 H 1.2202 0.6629 0.6760 0.102 Uiso 0.35 1 calc R U P E -2
H186 H 1.1384 0.6288 0.7027 0.102 Uiso 0.35 1 calc R U P E -2
C160 C 1.163(3) 0.7031(9) 0.7412(6) 0.096(5) Uani 0.35 1 d D U P E -2
O12 O 1.148(3) 0.6700(11) 0.7800(6) 0.126(7) Uani 0.35 1 d D U P E -2
N10 N 1.1788(19) 0.7594(7) 0.7403(5) 0.135(5) Uani 0.35 1 d D U P E -2
C161 C 1.1780(15) 0.7883(9) 0.7870(6) 0.163(7) Uani 0.35 1 d D U P E -2
H187 H 1.2285 0.8144 0.7851 0.195 Uiso 0.35 1 calc R U P E -2
H188 H 1.2001 0.7540 0.8123 0.195 Uiso 0.35 1 calc R U P E -2
C162 C 1.0672(16) 0.8312(13) 0.8009(6) 0.212(10) Uani 0.35 1 d D U P E -2
H189 H 1.0426 0.8626 0.7740 0.254 Uiso 0.35 1 calc R U P E -2
H190 H 1.0185 0.8040 0.8055 0.254 Uiso 0.35 1 calc R U P E -2
C163 C 1.064(2) 0.8666(10) 0.8459(7) 0.240(10) Uani 0.35 1 d D U P E -2
H191 H 1.1301 0.8792 0.8470 0.288 Uiso 0.35 1 calc R U P E -2
H192 H 1.0073 0.9059 0.8435 0.288 Uiso 0.35 1 calc R U P E -2
C164 C 1.050(2) 0.8295(18) 0.8915(7) 0.290(12) Uani 0.35 1 d D U P E -2
H193 H 0.9903 0.8116 0.8887 0.348 Uiso 0.35 1 calc R U P E -2
H194 H 1.0336 0.8589 0.9174 0.348 Uiso 0.35 1 calc R U P E -2
C165 C 1.145(3) 0.7755(15) 0.9050(9) 0.288(12) Uani 0.35 1 d D U P E -2
H195 H 1.1444 0.7388 0.8867 0.346 Uiso 0.35 1 calc R U P E -2
H196 H 1.2079 0.7893 0.8946 0.346 Uiso 0.35 1 calc R U P E -2
C166 C 1.155(2) 0.7536(14) 0.9553(9) 0.270(11) Uani 0.35 1 d D U P E -2
H197 H 1.0881 0.7451 0.9664 0.323 Uiso 0.35 1 calc R U P E -2
H198 H 1.1630 0.7894 0.9728 0.323 Uiso 0.35 1 calc R U P E -2
C167 C 1.240(2) 0.6959(15) 0.9706(11) 0.295(13) Uani 0.35 1 d D U P E -2
H199 H 1.3065 0.7078 0.9709 0.354 Uiso 0.35 1 calc R U P E -2
H200 H 1.2477 0.6631 0.9474 0.354 Uiso 0.35 1 calc R U P E -2
C168 C 1.216(3) 0.6680(18) 1.0209(11) 0.366(19) Uani 0.35 1 d D U P E -2
H201 H 1.2724 0.6308 1.0299 0.548 Uiso 0.35 1 calc R U P E -2
H202 H 1.2096 0.7002 1.0440 0.548 Uiso 0.35 1 calc R U P E -2
H203 H 1.1509 0.6555 1.0206 0.548 Uiso 0.35 1 calc R U P E -2
C169 C 1.2150(18) 0.7901(8) 0.6971(6) 0.166(6) Uani 0.35 1 d D U P E -2
H204 H 1.1878 0.7762 0.6689 0.199 Uiso 0.35 1 calc R U P E -2
H205 H 1.2916 0.7764 0.6949 0.199 Uiso 0.35 1 calc R U P E -2
C170 C 1.180(2) 0.8622(8) 0.6969(7) 0.270(9) Uani 0.35 1 d D U P E -2
H206 H 1.1716 0.8743 0.7303 0.325 Uiso 0.35 1 calc R U P E -2
H207 H 1.2352 0.8799 0.6815 0.325 Uiso 0.35 1 calc R U P E -2
C171 C 1.0792(19) 0.8928(12) 0.6718(8) 0.247(11) Uani 0.35 1 d D U P E -2
H208 H 1.0499 0.9359 0.6828 0.296 Uiso 0.35 1 calc R U P E -2
H209 H 1.0287 0.8675 0.6804 0.296 Uiso 0.35 1 calc R U P E -2
C172 C 1.095(2) 0.8973(16) 0.6179(8) 0.291(12) Uani 0.35 1 d D U P E -2
H210 H 1.1550 0.9150 0.6104 0.349 Uiso 0.35 1 calc R U P E -2
H211 H 1.1135 0.8536 0.6071 0.349 Uiso 0.35 1 calc R U P E -2
C173 C 1.005(2) 0.9365(18) 0.5885(9) 0.316(13) Uani 0.35 1 d D U P E -2
H212 H 0.9526 0.9119 0.5876 0.380 Uiso 0.35 1 calc R U P E -2
H213 H 0.9721 0.9755 0.6049 0.380 Uiso 0.35 1 calc R U P E -2
C174 C 1.032(3) 0.9548(18) 0.5394(10) 0.275(13) Uani 0.35 1 d D U P E -2
H214 H 1.0382 0.9988 0.5410 0.330 Uiso 0.35 1 calc R U P E -2
H215 H 1.1041 0.9286 0.5346 0.330 Uiso 0.35 1 calc R U P E -2
C175 C 0.987(3) 0.9558(16) 0.4954(9) 0.289(13) Uani 0.35 1 d D U P E -2
H216 H 0.9121 0.9593 0.5020 0.346 Uiso 0.35 1 calc R U P E -2
H217 H 1.0167 0.9139 0.4825 0.346 Uiso 0.35 1 calc R U P E -2
C176 C 0.994(4) 1.0069(19) 0.4555(10) 0.308(18) Uani 0.35 1 d D U P E -2
H218 H 0.9583 1.0005 0.4276 0.463 Uiso 0.35 1 calc R U P E -2
H219 H 0.9619 1.0491 0.4666 0.463 Uiso 0.35 1 calc R U P E -2
H220 H 1.0672 1.0035 0.4470 0.463 Uiso 0.35 1 calc R U P E -2
C177 C 1.144(4) 0.6749(16) 0.7004(7) 0.116(7) Uani 0.3 1 d D U P E -3
H221 H 1.1563 0.7033 0.7240 0.140 Uiso 0.3 1 calc R U P E -3
H222 H 1.2104 0.6594 0.6826 0.140 Uiso 0.3 1 calc R U P E -3
C178 C 1.1184(16) 0.6165(8) 0.7284(5) 0.126(5) Uani 0.3 1 d D U P E -3
O13 O 1.1101(19) 0.6206(10) 0.7746(5) 0.187(7) Uani 0.3 1 d D U P E -3
N11 N 1.0840(17) 0.5741(8) 0.7077(5) 0.201(6) Uani 0.3 1 d D U P E -3
C179 C 1.0370(17) 0.5314(11) 0.7410(7) 0.215(7) Uani 0.3 1 d D U P E -3
H223 H 0.9904 0.5137 0.7231 0.258 Uiso 0.3 1 calc R U P E -3
H224 H 0.9948 0.5567 0.7660 0.258 Uiso 0.3 1 calc R U P E -3
C180 C 1.123(3) 0.4753(12) 0.7650(9) 0.265(12) Uani 0.3 1 d D U P E -3
H225 H 1.1198 0.4350 0.7520 0.318 Uiso 0.3 1 calc R U P E -3
H226 H 1.1917 0.4821 0.7562 0.318 Uiso 0.3 1 calc R U P E -3
C181 C 1.112(3) 0.4683(12) 0.8193(9) 0.338(13) Uani 0.3 1 d D U P E -3
H227 H 1.1534 0.4938 0.8331 0.406 Uiso 0.3 1 calc R U P E -3
H228 H 1.0387 0.4862 0.8288 0.406 Uiso 0.3 1 calc R U P E -3
C182 C 1.147(2) 0.4004(15) 0.8403(10) 0.279(12) Uani 0.3 1 d D U P E -3
H229 H 1.2090 0.3958 0.8595 0.335 Uiso 0.3 1 calc R U P E -3
H230 H 1.1672 0.3716 0.8141 0.335 Uiso 0.3 1 calc R U P E -3
C183 C 1.064(2) 0.3804(17) 0.8714(14) 0.307(12) Uani 0.3 1 d D U P E -3
H231 H 1.0195 0.4191 0.8852 0.369 Uiso 0.3 1 calc R U P E -3
H232 H 1.0196 0.3652 0.8504 0.369 Uiso 0.3 1 calc R U P E -3
C184 C 1.093(2) 0.3325(16) 0.9102(11) 0.273(10) Uani 0.3 1 d D U P E -3
H233 H 1.0596 0.2983 0.9053 0.327 Uiso 0.3 1 calc R U P E -3
H234 H 1.0625 0.3520 0.9398 0.327 Uiso 0.3 1 calc R U P E -3
C185 C 1.207(2) 0.301(2) 0.9191(16) 0.319(15) Uani 0.3 1 d D U P E -3
H235 H 1.2379 0.3312 0.9339 0.383 Uiso 0.3 1 calc R U P E -3
H236 H 1.2440 0.2907 0.8884 0.383 Uiso 0.3 1 calc R U P E -3
C186 C 1.220(3) 0.2395(17) 0.9523(14) 0.304(17) Uani 0.3 1 d D U P E -3
H237 H 1.2934 0.2201 0.9575 0.457 Uiso 0.3 1 calc R U P E -3
H238 H 1.1837 0.2500 0.9828 0.457 Uiso 0.3 1 calc R U P E -3
H239 H 1.1898 0.2096 0.9374 0.457 Uiso 0.3 1 calc R U P E -3
C187 C 1.1174(17) 0.5558(11) 0.6598(6) 0.197(8) Uani 0.3 1 d D U P E -3
H240 H 1.1531 0.5099 0.6616 0.236 Uiso 0.3 1 calc R U P E -3
H241 H 1.1688 0.5790 0.6478 0.236 Uiso 0.3 1 calc R U P E -3
C188 C 1.0329(18) 0.5679(15) 0.6244(6) 0.161(8) Uani 0.3 1 d D U P E -3
H242 H 0.9884 0.6114 0.6274 0.194 Uiso 0.3 1 calc R U P E -3
H243 H 0.9895 0.5381 0.6330 0.194 Uiso 0.3 1 calc R U P E -3
C189 C 1.068(2) 0.5611(16) 0.5726(6) 0.191(10) Uani 0.3 1 d D U P E -3
H244 H 1.1223 0.5839 0.5655 0.230 Uiso 0.3 1 calc R U P E -3
H245 H 1.0993 0.5156 0.5679 0.230 Uiso 0.3 1 calc R U P E -3
C190 C 0.982(2) 0.5862(14) 0.5376(8) 0.264(12) Uani 0.3 1 d D U P E -3
H246 H 0.9661 0.6331 0.5358 0.316 Uiso 0.3 1 calc R U P E -3
H247 H 0.9196 0.5743 0.5511 0.316 Uiso 0.3 1 calc R U P E -3
C191 C 0.999(3) 0.5652(16) 0.4872(7) 0.266(11) Uani 0.3 1 d D U P E -3
H248 H 0.9569 0.5991 0.4658 0.319 Uiso 0.3 1 calc R U P E -3
H249 H 1.0730 0.5610 0.4778 0.319 Uiso 0.3 1 calc R U P E -3
C192 C 0.975(5) 0.5050(14) 0.4794(11) 0.364(15) Uani 0.3 1 d D U P E -3
H250 H 1.0413 0.4725 0.4835 0.437 Uiso 0.3 1 calc R U P E -3
H251 H 0.9308 0.4979 0.5075 0.437 Uiso 0.3 1 calc R U P E -3
C193 C 0.929(3) 0.4852(17) 0.4413(19) 0.346(16) Uani 0.3 1 d D U P E -3
H252 H 0.9200 0.5195 0.4156 0.416 Uiso 0.3 1 calc R U P E -3
H253 H 0.8585 0.4829 0.4523 0.416 Uiso 0.3 1 calc R U P E -3
C194 C 0.981(3) 0.423(2) 0.4187(13) 0.250(14) Uani 0.3 1 d D U P E -3
H254 H 0.9383 0.4168 0.3929 0.374 Uiso 0.3 1 calc R U P E -3
H255 H 1.0496 0.4240 0.4058 0.374 Uiso 0.3 1 calc R U P E -3
H256 H 0.9878 0.3872 0.4428 0.374 Uiso 0.3 1 calc R U P E -3
P1 P 0.7160(3) 0.9294(2) 0.47334(17) 0.1795(14) Uani 0.7 1 d . U P F 1
F1 F 0.7495(8) 0.9926(5) 0.4545(5) 0.290(4) Uani 0.7 1 d . U P F 1
F2 F 0.6786(8) 0.8698(5) 0.4978(4) 0.246(3) Uani 0.7 1 d . U P F 1
F3 F 0.6769(8) 0.9233(6) 0.4216(3) 0.258(3) Uani 0.7 1 d . U P F 1
F4 F 0.7466(9) 0.9347(5) 0.5261(4) 0.278(3) Uani 0.7 1 d . U P F 1
F5 F 0.6048(7) 0.9723(5) 0.4873(4) 0.265(3) Uani 0.7 1 d . U P F 1
F6 F 0.8279(7) 0.8879(5) 0.4585(3) 0.231(3) Uani 0.7 1 d . U P F 1
P2 P 0.4364(9) 0.5462(6) 0.6811(4) 0.093(2) Uani 0.4 1 d D U P G 1
F7 F 0.5046(17) 0.5180(9) 0.7247(8) 0.187(6) Uani 0.4 1 d D U P G 1
F8 F 0.3767(13) 0.5886(8) 0.6378(6) 0.131(5) Uani 0.4 1 d D U P G 1
F9 F 0.5272(11) 0.5751(8) 0.6736(7) 0.179(5) Uani 0.4 1 d D U P G 1
F10 F 0.3455(15) 0.5169(12) 0.6895(7) 0.171(5) Uani 0.4 1 d D U P G 1
F11 F 0.3747(18) 0.5950(12) 0.7168(7) 0.179(6) Uani 0.4 1 d D U P G 1
F12 F 0.4906(12) 0.4923(7) 0.6480(5) 0.148(5) Uani 0.4 1 d D U P G 1
P3 P 0.4216(11) 0.5364(7) 0.6845(5) 0.115(3) Uani 0.4 1 d D U P H 2
F13 F 0.488(2) 0.4964(10) 0.7258(9) 0.195(6) Uani 0.4 1 d D U P H 2
F14 F 0.3528(16) 0.5659(9) 0.6398(7) 0.148(6) Uani 0.4 1 d D U P H 2
F15 F 0.5145(13) 0.5468(12) 0.6526(6) 0.190(6) Uani 0.4 1 d D U P H 2
F16 F 0.3221(15) 0.5260(12) 0.7111(8) 0.200(6) Uani 0.4 1 d D U P H 2
F17 F 0.3950(17) 0.6073(9) 0.7028(7) 0.157(6) Uani 0.4 1 d D U P H 2
F18 F 0.4407(17) 0.4692(7) 0.6634(7) 0.195(6) Uani 0.4 1 d D U P H 2
P4 P 1.0000 1.0000 1.0000 0.1372(10) Uani 1 2 d DS U P . .
F19 F 0.8963(9) 1.0163(8) 1.0296(7) 0.202(5) Uani 0.5 1 d D U P I 1
F20 F 0.9424(17) 1.0134(10) 0.9514(6) 0.223(6) Uani 0.5 1 d D U P I 1
F21 F 1.0075(17) 0.9283(6) 1.0020(7) 0.219(6) Uani 0.5 1 d D U P I 1
F22 F 0.9550(19) 1.0326(10) 1.0451(5) 0.238(6) Uani 0.5 1 d D U P I 2
F23 F 0.9579(14) 1.0582(10) 0.9650(8) 0.243(9) Uani 0.5 1 d D U P I 2
F24 F 1.1075(11) 1.0167(10) 1.0040(8) 0.235(6) Uani 0.5 1 d D U P I 2
Cl1 Cl 0.3755(12) 0.9700(9) 0.5839(5) 0.330(7) Uani 0.3 1 d D U P J 2
Cl2 Cl 0.5456(10) 0.9257(9) 0.6440(5) 0.348(9) Uani 0.3 1 d D U P J 2
C195 C 0.5068(18) 0.9250(15) 0.5856(8) 0.223(9) Uani 0.3 1 d D U P J 2
H257 H 0.5131 0.8809 0.5773 0.267 Uiso 0.3 1 calc R U P J 2
H258 H 0.5501 0.9443 0.5628 0.267 Uiso 0.3 1 calc R U P J 2
Cl3 Cl 0.545(4) 0.744(2) 0.562(2) 0.506(17) Uani 0.2 1 d D U P K 1
Cl4 Cl 0.343(4) 0.811(3) 0.557(2) 0.515(18) Uani 0.2 1 d D U P K 1
C196 C 0.425(7) 0.754(10) 0.597(5) 0.60(3) Uani 0.2 1 d D U P K 1
H259 H 0.4032 0.7145 0.6021 0.720 Uiso 0.2 1 calc R U P K 1
H260 H 0.4297 0.7717 0.6280 0.720 Uiso 0.2 1 calc R U P K 1
Cl5 Cl 0.537(4) 0.7035(18) 0.6207(16) 0.429(19) Uani 0.2 1 d D U P L 3
Cl6 Cl 0.4895(15) 0.8218(17) 0.6480(7) 0.280(7) Uani 0.2 1 d D U P L 3
C197 C 0.422(4) 0.762(3) 0.642(5) 0.384(19) Uani 0.2 1 d D U P L 3
H261 H 0.3676 0.7745 0.6179 0.461 Uiso 0.2 1 calc R U P L 3
H262 H 0.3938 0.7473 0.6724 0.461 Uiso 0.2 1 calc R U P L 3
Cl7 Cl 0.443(3) 0.8833(16) 0.6153(15) 0.355(14) Uani 0.2 1 d D U P M 4
Cl8 Cl 0.406(2) 0.7689(17) 0.5958(11) 0.297(9) Uani 0.2 1 d D U P M 4
C198 C 0.366(14) 0.852(3) 0.577(6) 0.424(19) Uani 0.2 1 d D U P M 4
H263 H 0.2909 0.8699 0.5833 0.509 Uiso 0.2 1 calc R U P M 4
H264 H 0.3830 0.8597 0.5432 0.509 Uiso 0.2 1 calc R U P M 4
Cl9 Cl 0.484(3) 0.7429(14) 0.6343(14) 0.317(11) Uani 0.2 1 d D U P N 5
Cl10 Cl 0.389(4) 0.8556(18) 0.592(2) 0.380(14) Uani 0.2 1 d D U P N 5
C199 C 0.415(15) 0.773(3) 0.580(4) 0.394(19) Uani 0.2 1 d D U P N 5
H265 H 0.4596 0.7629 0.5514 0.473 Uiso 0.2 1 calc R U P N 5
H266 H 0.3514 0.7591 0.5784 0.473 Uiso 0.2 1 calc R U P N 5
Cl11 Cl 0.761(3) 0.625(2) 0.3309(12) 0.460(14) Uani 0.2 1 d D U P O 1
Cl12 Cl 0.878(2) 0.6977(19) 0.2852(10) 0.422(12) Uani 0.2 1 d D U P O 1
C200 C 0.754(8) 0.708(2) 0.315(7) 0.47(2) Uani 0.2 1 d D U P O 1
H267 H 0.6961 0.7284 0.2935 0.566 Uiso 0.2 1 calc R U P O 1
H268 H 0.7481 0.7333 0.3433 0.566 Uiso 0.2 1 calc R U P O 1
Cl13 Cl 0.759(4) 0.751(2) 0.3246(16) 0.424(19) Uani 0.2 1 d D U P P 2
Cl14 Cl 0.7354(14) 0.6592(9) 0.3952(12) 0.300(8) Uani 0.2 1 d D U P P 2
C201 C 0.774(12) 0.666(2) 0.3336(19) 0.360(17) Uani 0.2 1 d D U P P 2
H269 H 0.7290 0.6518 0.3129 0.432 Uiso 0.2 1 calc R U P P 2
H270 H 0.8473 0.6422 0.3281 0.432 Uiso 0.2 1 calc R U P P 2
Cl15 Cl 0.810(3) 0.7789(16) 0.2885(9) 0.392(13) Uani 0.2 1 d D U P Q 3
Cl16 Cl 0.723(3) 0.6937(15) 0.3337(12) 0.342(13) Uani 0.2 1 d D U P Q 3
C202 C 0.798(4) 0.747(2) 0.3494(12) 0.188(11) Uani 0.2 1 d D U P Q 3
H271 H 0.8654 0.7248 0.3632 0.226 Uiso 0.2 1 calc R U P Q 3
H272 H 0.7587 0.7799 0.3706 0.226 Uiso 0.2 1 calc R U P Q 3
Cl17 Cl 0.762(3) 0.7110(12) 0.4556(13) 0.365(13) Uani 0.2 1 d D U P R 4
Cl18 Cl 0.7546(18) 0.8404(12) 0.4581(9) 0.281(8) Uani 0.2 1 d D U P R 4
C203 C 0.806(11) 0.774(3) 0.422(3) 0.43(2) Uani 0.2 1 d D U P R 4
H273 H 0.8828 0.7635 0.4200 0.520 Uiso 0.2 1 calc R U P R 4
H274 H 0.7780 0.7822 0.3900 0.520 Uiso 0.2 1 calc R U P R 4
Cl19 Cl 0.6711(19) 0.7630(17) 0.5044(10) 0.405(12) Uani 0.2 1 d D U P S 5
Cl20 Cl 0.7898(18) 0.7512(16) 0.4189(14) 0.386(12) Uani 0.2 1 d D U P S 5
C204 C 0.736(10) 0.808(3) 0.462(3) 0.45(2) Uani 0.2 1 d D U P S 5
H275 H 0.6859 0.8454 0.4475 0.539 Uiso 0.2 1 calc R U P S 5
H276 H 0.7906 0.8214 0.4773 0.539 Uiso 0.2 1 calc R U P S 5
Cl21 Cl 1.148(2) 0.5224(16) 0.8025(10) 0.360(11) Uani 0.2 1 d D U P T 1
Cl22 Cl 1.328(2) 0.5082(12) 0.8518(11) 0.340(11) Uani 0.2 1 d D U P T 1
C205 C 1.240(6) 0.567(3) 0.815(4) 0.349(18) Uani 0.2 1 d D U P T 1
H277 H 1.2746 0.5795 0.7858 0.419 Uiso 0.2 1 calc R U P T 1
H278 H 1.2063 0.6047 0.8326 0.419 Uiso 0.2 1 calc R U P T 1
Cl23 Cl 1.285(4) 0.566(2) 0.8820(15) 0.490(16) Uani 0.2 1 d D U P U 2
Cl24 Cl 1.215(4) 0.5506(17) 0.7990(11) 0.385(14) Uani 0.2 1 d D U P U 2
C206 C 1.274(9) 0.500(2) 0.849(2) 0.366(19) Uani 0.2 1 d D U P U 2
H279 H 1.3425 0.4717 0.8401 0.439 Uiso 0.2 1 calc R U P U 2
H280 H 1.2289 0.4754 0.8647 0.439 Uiso 0.2 1 calc R U P U 2
Cl25 Cl 1.438(3) 0.4540(16) 0.8899(16) 0.362(12) Uani 0.15 1 d D U P V 3
Cl26 Cl 1.310(3) 0.5331(19) 0.9457(15) 0.375(13) Uani 0.15 1 d D U P V 3
C207 C 1.394(9) 0.454(3) 0.951(2) 0.45(2) Uani 0.15 1 d D U P V 3
H281 H 1.3565 0.4214 0.9603 0.541 Uiso 0.15 1 calc R U P V 3
H282 H 1.4509 0.4503 0.9737 0.541 Uiso 0.15 1 calc R U P V 3
Cl27 Cl 0.773(3) 0.628(2) 0.6397(19) 0.402(16) Uani 0.15 1 d D U P W 1
Cl28 Cl 0.977(3) 0.5774(12) 0.6597(12) 0.300(11) Uani 0.15 1 d D U P W 1
C208 C 0.861(5) 0.623(7) 0.688(3) 0.40(2) Uani 0.15 1 d D U P W 1
H283 H 0.8667 0.6652 0.6954 0.486 Uiso 0.15 1 calc R U P W 1
H284 H 0.8403 0.6002 0.7168 0.486 Uiso 0.15 1 calc R U P W 1
Cl29 Cl 0.900(3) 0.6000(11) 0.5886(12) 0.378(11) Uani 0.2 1 d D U P X 2
Cl30 Cl 0.857(3) 0.5962(11) 0.6813(12) 0.395(11) Uani 0.2 1 d D U P X 2
C209 C 0.969(3) 0.591(7) 0.6434(16) 0.438(19) Uani 0.2 1 d D U P X 2
H285 H 1.0211 0.5493 0.6476 0.526 Uiso 0.2 1 calc R U P X 2
H286 H 1.0025 0.6258 0.6467 0.526 Uiso 0.2 1 calc R U P X 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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
O5 Co1 O4 83.71(15) . .
O5 Co1 O3 177.70(18) . .
O4 Co1 O3 95.08(15) . .
O5 Co1 O6 95.89(15) . .
O4 Co1 O6 178.59(17) . .
O3 Co1 O6 85.37(15) . .
O5 Co1 N4 89.5(2) . .
O4 Co1 N4 91.2(2) . .
O3 Co1 N4 88.5(2) . .
O6 Co1 N4 90.1(2) . .
O5 Co1 N3 91.9(2) . .
O4 Co1 N3 90.1(2) . .
O3 Co1 N3 90.1(2) . .
O6 Co1 N3 88.6(2) . .
N4 Co1 N3 178.2(3) . .
O8 Co2 O7 95.04(15) . .
O8 Co2 O1 84.56(15) . 2_676
O7 Co2 O1 179.58(18) . 2_676
O8 Co2 O2 179.31(17) . 2_676
O7 Co2 O2 85.04(15) . 2_676
O1 Co2 O2 95.35(15) 2_676 2_676
O8 Co2 N6 89.99(18) . .
O7 Co2 N6 90.19(18) . .
O1 Co2 N6 89.65(18) 2_676 .
O2 Co2 N6 90.69(18) 2_676 .
O8 Co2 N5 89.07(19) . .
O7 Co2 N5 89.62(18) . .
O1 Co2 N5 90.53(18) 2_676 .
O2 Co2 N5 90.25(18) 2_676 .
N6 Co2 N5 179.0(2) . .
C1 O1 Co2 125.4(3) . 2_676
O1 C1 C2 123.8(5) . .
O1 C1 C19 113.3(5) . .
C2 C1 C19 121.9(6) . .
O1 C1 C25 114.8(7) . .
C2 C1 C25 118.4(7) . .
C1 C2 C3 127.0(5) . .
C1 C2 H1 116.5 . .
C3 C2 H1 116.5 . .
O2 C3 C2 122.9(5) . .
O2 C3 C6 115.7(5) . .
C2 C3 C6 121.3(5) . .
C3 O2 Co2 125.5(3) . 2_676
C15 N1 C4 108.1(4) . .
C15 N1 C105 128.5(13) . .
C4 N1 C105 123.4(13) . .
C15 N1 C123 124.0(11) . .
C4 N1 C123 126.8(12) . .
C5 C4 N1 129.6(5) . .
C5 C4 C9 122.2(5) . .
N1 C4 C9 108.2(5) . .
C4 C5 C6 120.2(5) . .
C4 C5 H2 119.9 . .
C6 C5 H2 119.9 . .
C5 C6 C7 119.7(5) . .
C5 C6 C3 121.7(5) . .
C7 C6 C3 118.6(5) . .
C8 C7 C6 120.3(5) . .
C8 C7 H3 119.9 . .
C6 C7 H3 119.9 . .
C7 C8 C9 120.1(5) . .
C7 C8 H4 120.0 . .
C9 C8 H4 120.0 . .
C4 C9 C10 107.8(5) . .
C4 C9 C8 117.4(5) . .
C10 C9 C8 134.7(5) . .
C15 C10 C11 118.9(5) . .
C15 C10 C9 106.9(5) . .
C11 C10 C9 134.2(5) . .
C12 C11 C10 118.8(5) . .
C12 C11 H5 120.6 . .
C10 C11 H5 120.6 . .
C11 C12 C13 122.9(5) . .
C11 C12 H6 118.5 . .
C13 C12 H6 118.5 . .
C14 C13 C12 118.8(5) . .
C14 C13 C16 121.1(5) . .
C12 C13 C16 120.1(5) . .
C13 C14 C15 118.9(5) . .
C13 C14 H7 120.5 . .
C15 C14 H7 120.5 . .
N1 C15 C10 109.0(5) . .
N1 C15 C14 129.3(5) . .
C10 C15 C14 121.7(5) . .
O3 C16 C17 123.5(5) . .
O3 C16 C13 113.4(5) . .
C17 C16 C13 123.0(5) . .
C16 O3 Co1 125.2(3) . .
C16 C17 C18 126.4(5) . .
C16 C17 H8 116.8 . .
C18 C17 H8 116.8 . .
O4 C18 C17 123.0(5) . .
O4 C18 C31 113.6(8) . .
C17 C18 C31 123.0(8) . .
O4 C18 C37 111.9(9) . .
C17 C18 C37 119.1(9) . .
O4 C18 C43 114.0(7) . .
C17 C18 C43 120.9(7) . .
C18 O4 Co1 126.1(3) . .
C20 C19 C24 120.0 . .
C20 C19 C1 116.5(6) . .
C24 C19 C1 122.7(6) . .
C21 C20 C19 120.0 . .
C21 C20 H9 120.0 . .
C19 C20 H9 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H10 120.0 . .
C22 C21 H10 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H11 120.0 . .
C21 C22 H11 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H12 120.0 . .
C24 C23 H12 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H13 120.0 . .
C19 C24 H13 120.0 . .
C26 C25 C30 120.0 . .
C26 C25 C1 120.0(9) . .
C30 C25 C1 118.7(9) . .
C27 C26 C25 120.0 . .
C27 C26 H14 120.0 . .
C25 C26 H14 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 H15 120.0 . .
C28 C27 H15 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H16 120.0 . .
C27 C28 H16 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H17 120.0 . .
C30 C29 H17 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H18 120.0 . .
C25 C30 H18 120.0 . .
C32 C31 C36 120.0 . .
C32 C31 C18 122.0(10) . .
C36 C31 C18 117.8(10) . .
C33 C32 C31 120.0 . .
C33 C32 H19 120.0 . .
C31 C32 H19 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H20 120.0 . .
C32 C33 H20 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H21 120.0 . .
C35 C34 H21 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H22 120.0 . .
C36 C35 H22 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H23 120.0 . .
C31 C36 H23 120.0 . .
C38 C37 C42 120.0 . .
C38 C37 C18 118.9(13) . .
C42 C37 C18 118.7(13) . .
C39 C38 C37 120.0 . .
C39 C38 H24 120.0 . .
C37 C38 H24 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H25 120.0 . .
C40 C39 H25 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H26 120.0 . .
C39 C40 H26 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H27 120.0 . .
C42 C41 H27 120.0 . .
C41 C42 C37 120.0 . .
C41 C42 H28 120.0 . .
C37 C42 H28 120.0 . .
C44 C43 C48 120.0 . .
C44 C43 C18 119.0(8) . .
C48 C43 C18 119.6(8) . .
C43 C44 C45 120.0 . .
C43 C44 H29 120.0 . .
C45 C44 H29 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H30 120.0 . .
C44 C45 H30 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H31 120.0 . .
C47 C46 H31 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H32 120.0 . .
C46 C47 H32 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 H33 120.0 . .
C43 C48 H33 120.0 . .
C49 O5 Co1 124.9(4) . .
O5 C49 C50 124.0(6) . .
O5 C49 C67 114.2(6) . .
C50 C49 C67 121.1(6) . .
O5 C49 C73 113.7(8) . .
C50 C49 C73 114.0(8) . .
C49 C50 C51 126.9(5) . .
C49 C50 H34 116.5 . .
C51 C50 H34 116.5 . .
O6 C51 C50 122.9(5) . .
O6 C51 C54 116.7(5) . .
C50 C51 C54 120.4(5) . .
C51 O6 Co1 125.2(3) . .
C52 N2 C63 108.5(4) . .
C52 N2 C141 126.9(13) . .
C63 N2 C141 123.9(13) . .
C52 N2 C177 116.9(16) . .
C63 N2 C177 134.1(16) . .
C52 N2 C159 124.5(13) . .
C63 N2 C159 126.0(12) . .
C53 C52 N2 127.9(5) . .
C53 C52 C57 123.0(5) . .
N2 C52 C57 109.1(4) . .
C52 C53 C54 118.5(5) . .
C52 C53 H35 120.7 . .
C54 C53 H35 120.7 . .
C55 C54 C53 118.3(5) . .
C55 C54 C51 120.9(5) . .
C53 C54 C51 120.8(5) . .
C56 C55 C54 122.5(5) . .
C56 C55 H36 118.8 . .
C54 C55 H36 118.8 . .
C57 C56 C55 119.1(5) . .
C57 C56 H37 120.5 . .
C55 C56 H37 120.4 . .
C56 C57 C52 118.6(5) . .
C56 C57 C58 134.9(5) . .
C52 C57 C58 106.5(5) . .
C63 C58 C59 119.4(5) . .
C63 C58 C57 107.3(5) . .
C59 C58 C57 133.3(5) . .
C60 C59 C58 118.9(5) . .
C60 C59 H38 120.6 . .
C58 C59 H38 120.6 . .
C61 C60 C59 121.3(5) . .
C61 C60 H39 119.4 . .
C59 C60 H39 119.4 . .
C60 C61 C62 119.9(5) . .
C60 C61 C64 118.7(5) . .
C62 C61 C64 121.5(5) . .
C63 C62 C61 118.9(5) . .
C63 C62 H40 120.6 . .
C61 C62 H40 120.6 . .
C62 C63 N2 129.7(5) . .
C62 C63 C58 121.7(5) . .
N2 C63 C58 108.6(4) . .
O7 C64 C65 123.2(5) . .
O7 C64 C61 113.8(4) . .
C65 C64 C61 123.0(5) . .
C64 O7 Co2 126.1(3) . .
C64 C65 C66 125.6(5) . .
C64 C65 H41 117.2 . .
C66 C65 H41 117.2 . .
O8 C66 C65 123.7(5) . .
O8 C66 C79 115.4(4) . .
C65 C66 C79 120.8(5) . .
C66 O8 Co2 126.2(3) . .
C68 C67 C72 120.0 . .
C68 C67 C49 118.2(6) . .
C72 C67 C49 121.8(6) . .
C69 C68 C67 120.0 . .
C69 C68 H42 120.0 . .
C67 C68 H42 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 H43 120.0 . .
C70 C69 H43 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 H44 120.0 . .
C71 C70 H44 120.0 . .
C72 C71 C70 120.0 . .
C72 C71 H45 120.0 . .
C70 C71 H45 120.0 . .
C71 C72 C67 120.0 . .
C71 C72 H46 120.0 . .
C67 C72 H46 120.0 . .
C74 C73 C78 120.0 . .
C74 C73 C49 120.5(11) . .
C78 C73 C49 115.3(11) . .
C75 C74 C73 120.0 . .
C75 C74 H47 120.0 . .
C73 C74 H47 120.0 . .
C74 C75 C76 120.0 . .
C74 C75 H48 120.0 . .
C76 C75 H48 120.0 . .
C77 C76 C75 120.0 . .
C77 C76 H49 120.0 . .
C75 C76 H49 120.0 . .
C76 C77 C78 120.0 . .
C76 C77 H50 120.0 . .
C78 C77 H50 120.0 . .
C77 C78 C73 120.0 . .
C77 C78 H51 120.0 . .
C73 C78 H51 120.0 . .
C84 C79 C80 116.6(5) . .
C84 C79 C66 119.8(5) . .
C80 C79 C66 123.6(4) . .
C79 C80 C81 122.4(5) . .
C79 C80 H52 118.8 . .
C81 C80 H52 118.8 . .
C82 C81 C80 119.0(6) . .
C82 C81 H53 120.5 . .
C80 C81 H53 120.5 . .
C81 C82 C83 120.4(6) . .
C81 C82 H54 119.8 . .
C83 C82 H54 119.8 . .
C82 C83 C84 119.0(6) . .
C82 C83 H55 120.5 . .
C84 C83 H55 120.5 . .
C79 C84 C83 122.5(5) . .
C79 C84 H56 118.7 . .
C83 C84 H56 118.7 . .
C85 N3 C89 121.2(8) . .
C85 N3 Co1 120.8(7) . .
C89 N3 Co1 118.0(7) . .
N3 C85 C86 121.1(9) . .
N3 C85 H57 119.5 . .
C86 C85 H57 119.5 . .
C87 C86 C85 116.8(12) . .
C87 C86 H58 121.6 . .
C85 C86 H58 121.6 . .
C86 C87 C88 122.3(14) . .
C86 C87 H59 118.8 . .
C88 C87 H59 118.8 . .
C89 C88 C87 118.5(13) . .
C89 C88 H60 120.7 . .
C87 C88 H60 120.7 . .
N3 C89 C88 120.1(10) . .
N3 C89 H61 120.0 . .
C88 C89 H61 120.0 . .
C90 N4 C94 118.5(8) . .
C90 N4 Co1 120.3(7) . .
C94 N4 Co1 121.2(7) . .
N4 C90 C91 122.8(9) . .
N4 C90 H62 118.6 . .
C91 C90 H62 118.6 . .
C92 C91 C90 119.1(12) . .
C92 C91 H63 120.4 . .
C90 C91 H63 120.4 . .
C91 C92 C93 119.9(14) . .
C91 C92 H64 120.0 . .
C93 C92 H64 120.0 . .
C92 C93 C94 119.6(12) . .
C92 C93 H65 120.2 . .
C94 C93 H65 120.2 . .
N4 C94 C93 119.9(10) . .
N4 C94 H66 120.0 . .
C93 C94 H66 120.0 . .
C99 N5 C95 119.3(6) . .
C99 N5 Co2 121.2(5) . .
C95 N5 Co2 119.5(5) . .
N5 C95 C96 119.5(8) . .
N5 C95 H67 120.2 . .
C96 C95 H67 120.2 . .
C97 C96 C95 121.6(10) . .
C97 C96 H68 119.2 . .
C95 C96 H68 119.2 . .
C96 C97 C98 117.1(11) . .
C96 C97 H69 121.5 . .
C98 C97 H69 121.5 . .
C97 C98 C99 122.7(10) . .
C97 C98 H70 118.6 . .
C99 C98 H70 118.6 . .
N5 C99 C98 119.7(8) . .
N5 C99 H71 120.2 . .
C98 C99 H71 120.2 . .
C100 N6 C104 118.9(6) . .
C100 N6 Co2 120.3(5) . .
C104 N6 Co2 120.9(5) . .
N6 C100 C101 121.6(7) . .
N6 C100 H72 119.2 . .
C101 C100 H72 119.2 . .
C100 C101 C102 117.4(9) . .
C100 C101 H73 121.3 . .
C102 C101 H73 121.3 . .
C103 C102 C101 118.3(9) . .
C103 C102 H74 120.8 . .
C101 C102 H74 120.8 . .
C104 C103 C102 120.2(8) . .
C104 C103 H75 119.9 . .
C102 C103 H75 119.9 . .
C103 C104 N6 123.5(7) . .
C103 C104 H76 118.2 . .
N6 C104 H76 118.2 . .
N1 C105 C106 118(2) . .
N1 C105 H77 107.9 . .
C106 C105 H77 107.9 . .
N1 C105 H78 107.9 . .
C106 C105 H78 107.9 . .
H77 C105 H78 107.2 . .
O9 C106 N7 124.3(10) . .
O9 C106 C105 113.4(9) . .
N7 C106 C105 121.9(8) . .
C106 N7 C115 121.3(10) . .
C106 N7 C107 116.4(9) . .
C115 N7 C107 119.1(9) . .
N7 C107 C108 112.0(8) . .
N7 C107 H79 109.2 . .
C108 C107 H79 109.2 . .
N7 C107 H80 109.2 . .
C108 C107 H80 109.2 . .
H79 C107 H80 107.9 . .
C109 C108 C107 112.6(7) . .
C109 C108 H81 109.1 . .
C107 C108 H81 109.1 . .
C109 C108 H82 109.1 . .
C107 C108 H82 109.1 . .
H81 C108 H82 107.8 . .
C110 C109 C108 112.4(8) . .
C110 C109 H83 109.1 . .
C108 C109 H83 109.1 . .
C110 C109 H84 109.1 . .
C108 C109 H84 109.1 . .
H83 C109 H84 107.9 . .
C109 C110 C111 112.3(9) . .
C109 C110 H85 109.2 . .
C111 C110 H85 109.2 . .
C109 C110 H86 109.2 . .
C111 C110 H86 109.2 . .
H85 C110 H86 107.9 . .
C112 C111 C110 116.3(9) . .
C112 C111 H87 108.2 . .
C110 C111 H87 108.2 . .
C112 C111 H88 108.2 . .
C110 C111 H88 108.2 . .
H87 C111 H88 107.4 . .
C111 C112 C113 117.1(9) . .
C111 C112 H89 108.0 . .
C113 C112 H89 108.0 . .
C111 C112 H90 108.0 . .
C113 C112 H90 108.0 . .
H89 C112 H90 107.3 . .
C112 C113 C114 111.7(9) . .
C112 C113 H91 109.3 . .
C114 C113 H91 109.3 . .
C112 C113 H92 109.3 . .
C114 C113 H92 109.3 . .
H91 C113 H92 108.0 . .
C113 C114 H93 109.5 . .
C113 C114 H94 109.5 . .
H93 C114 H94 109.5 . .
C113 C114 H95 109.5 . .
H93 C114 H95 109.5 . .
H94 C114 H95 109.5 . .
N7 C115 C116 113.9(10) . .
N7 C115 H96 108.8 . .
C116 C115 H96 108.8 . .
N7 C115 H97 108.8 . .
C116 C115 H97 108.8 . .
H96 C115 H97 107.7 . .
C115 C116 C117 115.5(8) . .
C115 C116 H98 108.4 . .
C117 C116 H98 108.4 . .
C115 C116 H99 108.4 . .
C117 C116 H99 108.4 . .
H98 C116 H99 107.5 . .
C118 C117 C116 113.3(9) . .
C118 C117 H100 108.9 . .
C116 C117 H100 108.9 . .
C118 C117 H101 108.9 . .
C116 C117 H101 108.9 . .
H100 C117 H101 107.7 . .
C117 C118 C119 117.7(10) . .
C117 C118 H102 107.9 . .
C119 C118 H102 107.9 . .
C117 C118 H103 107.9 . .
C119 C118 H103 107.9 . .
H102 C118 H103 107.2 . .
C120 C119 C118 114.7(10) . .
C120 C119 H104 108.6 . .
C118 C119 H104 108.6 . .
C120 C119 H105 108.6 . .
C118 C119 H105 108.6 . .
H104 C119 H105 107.6 . .
C121 C120 C119 127.4(12) . .
C121 C120 H106 105.5 . .
C119 C120 H106 105.5 . .
C121 C120 H107 105.5 . .
C119 C120 H107 105.5 . .
H106 C120 H107 106.0 . .
C120 C121 C122 119.5(11) . .
C120 C121 H108 107.4 . .
C122 C121 H108 107.4 . .
C120 C121 H109 107.4 . .
C122 C121 H109 107.4 . .
H108 C121 H109 107.0 . .
C121 C122 H110 109.5 . .
C121 C122 H111 109.5 . .
H110 C122 H111 109.5 . .
C121 C122 H112 109.5 . .
H110 C122 H112 109.5 . .
H111 C122 H112 109.5 . .
N1 C123 C124 105(2) . .
N1 C123 H113 110.8 . .
C124 C123 H113 110.8 . .
N1 C123 H114 110.8 . .
C124 C123 H114 110.8 . .
H113 C123 H114 108.9 . .
O10 C124 N8 123.1(9) . .
O10 C124 C123 113.3(8) . .
N8 C124 C123 123.5(8) . .
C124 N8 C133 121.7(9) . .
C124 N8 C125 116.7(9) . .
C133 N8 C125 120.0(8) . .
N8 C125 C126 112.4(8) . .
N8 C125 H115 109.1 . .
C126 C125 H115 109.1 . .
N8 C125 H116 109.1 . .
C126 C125 H116 109.1 . .
H115 C125 H116 107.9 . .
C127 C126 C125 113.0(9) . .
C127 C126 H117 109.0 . .
C125 C126 H117 109.0 . .
C127 C126 H118 109.0 . .
C125 C126 H118 109.0 . .
H117 C126 H118 107.8 . .
C128 C127 C126 112.6(11) . .
C128 C127 H119 109.1 . .
C126 C127 H119 109.1 . .
C128 C127 H120 109.1 . .
C126 C127 H120 109.1 . .
H119 C127 H120 107.8 . .
C127 C128 C129 113.3(11) . .
C127 C128 H121 108.9 . .
C129 C128 H121 108.9 . .
C127 C128 H122 108.9 . .
C129 C128 H122 108.9 . .
H121 C128 H122 107.7 . .
C130 C129 C128 119.0(12) . .
C130 C129 H123 107.6 . .
C128 C129 H123 107.6 . .
C130 C129 H124 107.6 . .
C128 C129 H124 107.6 . .
H123 C129 H124 107.0 . .
C129 C130 C131 118.8(13) . .
C129 C130 H125 107.6 . .
C131 C130 H125 107.6 . .
C129 C130 H126 107.6 . .
C131 C130 H126 107.6 . .
H125 C130 H126 107.0 . .
C130 C131 C132 111.3(13) . .
C130 C131 H127 109.4 . .
C132 C131 H127 109.4 . .
C130 C131 H128 109.4 . .
C132 C131 H128 109.4 . .
H127 C131 H128 108.0 . .
C131 C132 H129 109.5 . .
C131 C132 H130 109.5 . .
H129 C132 H130 109.5 . .
C131 C132 H131 109.5 . .
H129 C132 H131 109.5 . .
H130 C132 H131 109.5 . .
N8 C133 C134 113.6(10) . .
N8 C133 H132 108.8 . .
C134 C133 H132 108.8 . .
N8 C133 H133 108.8 . .
C134 C133 H133 108.8 . .
H132 C133 H133 107.7 . .
C135 C134 C133 117.2(10) . .
C135 C134 H134 108.0 . .
C133 C134 H134 108.0 . .
C135 C134 H135 108.0 . .
C133 C134 H135 108.0 . .
H134 C134 H135 107.2 . .
C134 C135 C136 114.4(11) . .
C134 C135 H136 108.7 . .
C136 C135 H136 108.7 . .
C134 C135 H137 108.7 . .
C136 C135 H137 108.7 . .
H136 C135 H137 107.6 . .
C135 C136 C137 118.2(13) . .
C135 C136 H138 107.7 . .
C137 C136 H138 107.7 . .
C135 C136 H139 107.7 . .
C137 C136 H139 107.7 . .
H138 C136 H139 107.1 . .
C138 C137 C136 116.2(13) . .
C138 C137 H140 108.2 . .
C136 C137 H140 108.2 . .
C138 C137 H141 108.2 . .
C136 C137 H141 108.2 . .
H140 C137 H141 107.4 . .
C139 C138 C137 135.6(18) . .
C139 C138 H142 103.3 . .
C137 C138 H142 103.3 . .
C139 C138 H143 103.3 . .
C137 C138 H143 103.3 . .
H142 C138 H143 105.2 . .
C138 C139 C140 122.6(16) . .
C138 C139 H144 106.7 . .
C140 C139 H144 106.7 . .
C138 C139 H145 106.7 . .
C140 C139 H145 106.7 . .
H144 C139 H145 106.6 . .
C139 C140 H146 109.5 . .
C139 C140 H147 109.5 . .
H146 C140 H147 109.5 . .
C139 C140 H148 109.5 . .
H146 C140 H148 109.5 . .
H147 C140 H148 109.5 . .
N2 C141 C142 116(3) . .
N2 C141 H149 108.4 . .
C142 C141 H149 108.4 . .
N2 C141 H150 108.4 . .
C142 C141 H150 108.4 . .
H149 C141 H150 107.5 . .
O11 C142 N9 122.3(9) . .
O11 C142 C141 114.6(9) . .
N9 C142 C141 122.9(9) . .
C142 N9 C151 123.0(9) . .
C142 N9 C143 116.0(9) . .
C151 N9 C143 120.1(9) . .
N9 C143 C144 111.9(9) . .
N9 C143 H151 109.2 . .
C144 C143 H151 109.2 . .
N9 C143 H152 109.2 . .
C144 C143 H152 109.2 . .
H151 C143 H152 107.9 . .
C145 C144 C143 114.4(10) . .
C145 C144 H153 108.6 . .
C143 C144 H153 108.6 . .
C145 C144 H154 108.6 . .
C143 C144 H154 108.6 . .
H153 C144 H154 107.6 . .
C146 C145 C144 113.4(12) . .
C146 C145 H155 108.9 . .
C144 C145 H155 108.9 . .
C146 C145 H156 108.9 . .
C144 C145 H156 108.9 . .
H155 C145 H156 107.7 . .
C145 C146 C147 112.5(12) . .
C145 C146 H157 109.1 . .
C147 C146 H157 109.1 . .
C145 C146 H158 109.1 . .
C147 C146 H158 109.1 . .
H157 C146 H158 107.8 . .
C148 C147 C146 118.7(13) . .
C148 C147 H159 107.6 . .
C146 C147 H159 107.6 . .
C148 C147 H160 107.6 . .
C146 C147 H160 107.6 . .
H159 C147 H160 107.1 . .
C147 C148 C149 118.8(14) . .
C147 C148 H161 107.6 . .
C149 C148 H161 107.6 . .
C147 C148 H162 107.6 . .
C149 C148 H162 107.6 . .
H161 C148 H162 107.0 . .
C148 C149 C150 110.9(13) . .
C148 C149 H163 109.5 . .
C150 C149 H163 109.5 . .
C148 C149 H164 109.5 . .
C150 C149 H164 109.5 . .
H163 C149 H164 108.1 . .
C149 C150 H165 109.5 . .
C149 C150 H166 109.5 . .
H165 C150 H166 109.5 . .
C149 C150 H167 109.5 . .
H165 C150 H167 109.5 . .
H166 C150 H167 109.5 . .
N9 C151 C152 115.8(10) . .
N9 C151 H168 108.3 . .
C152 C151 H168 108.3 . .
N9 C151 H169 108.3 . .
C152 C151 H169 108.3 . .
H168 C151 H169 107.4 . .
C151 C152 C153 120.1(11) . .
C151 C152 H170 107.3 . .
C153 C152 H170 107.3 . .
C151 C152 H171 107.3 . .
C153 C152 H171 107.3 . .
H170 C152 H171 106.9 . .
C152 C153 C154 114.8(12) . .
C152 C153 H172 108.6 . .
C154 C153 H172 108.6 . .
C152 C153 H173 108.6 . .
C154 C153 H173 108.6 . .
H172 C153 H173 107.5 . .
C155 C154 C153 120.1(14) . .
C155 C154 H174 107.3 . .
C153 C154 H174 107.3 . .
C155 C154 H175 107.3 . .
C153 C154 H175 107.3 . .
H174 C154 H175 106.9 . .
C156 C155 C154 117.4(13) . .
C156 C155 H176 107.9 . .
C154 C155 H176 107.9 . .
C156 C155 H177 107.9 . .
C154 C155 H177 107.9 . .
H176 C155 H177 107.2 . .
C157 C156 C155 134.2(18) . .
C157 C156 H178 103.6 . .
C155 C156 H178 103.6 . .
C157 C156 H179 103.6 . .
C155 C156 H179 103.6 . .
H178 C156 H179 105.3 . .
C156 C157 C158 121.5(16) . .
C156 C157 H180 107.0 . .
C158 C157 H180 107.0 . .
C156 C157 H181 107.0 . .
C158 C157 H181 107.0 . .
H180 C157 H181 106.7 . .
C157 C158 H182 109.5 . .
C157 C158 H183 109.5 . .
H182 C158 H183 109.5 . .
C157 C158 H184 109.5 . .
H182 C158 H184 109.5 . .
H183 C158 H184 109.5 . .
N2 C159 C160 107(2) . .
N2 C159 H185 110.2 . .
C160 C159 H185 110.2 . .
N2 C159 H186 110.2 . .
C160 C159 H186 110.2 . .
H185 C159 H186 108.5 . .
O12 C160 N10 123.8(9) . .
O12 C160 C159 113.8(9) . .
N10 C160 C159 122.4(9) . .
C160 N10 C169 122.4(9) . .
C160 N10 C161 117.9(9) . .
C169 N10 C161 118.9(9) . .
N10 C161 C162 112.2(9) . .
N10 C161 H187 109.2 . .
C162 C161 H187 109.2 . .
N10 C161 H188 109.2 . .
C162 C161 H188 109.2 . .
H187 C161 H188 107.9 . .
C163 C162 C161 114.2(10) . .
C163 C162 H189 108.7 . .
C161 C162 H189 108.7 . .
C163 C162 H190 108.7 . .
C161 C162 H190 108.7 . .
H189 C162 H190 107.6 . .
C164 C163 C162 114.9(12) . .
C164 C163 H191 108.5 . .
C162 C163 H191 108.5 . .
C164 C163 H192 108.5 . .
C162 C163 H192 108.5 . .
H191 C163 H192 107.5 . .
C163 C164 C165 113.8(12) . .
C163 C164 H193 108.8 . .
C165 C164 H193 108.8 . .
C163 C164 H194 108.8 . .
C165 C164 H194 108.8 . .
H193 C164 H194 107.7 . .
C166 C165 C164 117.0(12) . .
C166 C165 H195 108.1 . .
C164 C165 H195 108.1 . .
C166 C165 H196 108.1 . .
C164 C165 H196 108.1 . .
H195 C165 H196 107.3 . .
C165 C166 C167 119.9(13) . .
C165 C166 H197 107.3 . .
C167 C166 H197 107.3 . .
C165 C166 H198 107.3 . .
C167 C166 H198 107.3 . .
H197 C166 H198 106.9 . .
C166 C167 C168 111.2(13) . .
C166 C167 H199 109.4 . .
C168 C167 H199 109.4 . .
C166 C167 H200 109.4 . .
C168 C167 H200 109.4 . .
H199 C167 H200 108.0 . .
C167 C168 H201 109.5 . .
C167 C168 H202 109.5 . .
H201 C168 H202 109.5 . .
C167 C168 H203 109.5 . .
H201 C168 H203 109.5 . .
H202 C168 H203 109.5 . .
N10 C169 C170 111.9(10) . .
N10 C169 H204 109.2 . .
C170 C169 H204 109.2 . .
N10 C169 H205 109.2 . .
C170 C169 H205 109.2 . .
H204 C169 H205 107.9 . .
C171 C170 C169 115.0(11) . .
C171 C170 H206 108.5 . .
C169 C170 H206 108.5 . .
C171 C170 H207 108.5 . .
C169 C170 H207 108.5 . .
H206 C170 H207 107.5 . .
C170 C171 C172 112.1(11) . .
C170 C171 H208 109.2 . .
C172 C171 H208 109.2 . .
C170 C171 H209 109.2 . .
C172 C171 H209 109.2 . .
H208 C171 H209 107.9 . .
C173 C172 C171 117.8(13) . .
C173 C172 H210 107.9 . .
C171 C172 H210 107.9 . .
C173 C172 H211 107.9 . .
C171 C172 H211 107.9 . .
H210 C172 H211 107.2 . .
C174 C173 C172 115.3(13) . .
C174 C173 H212 108.5 . .
C172 C173 H212 108.5 . .
C174 C173 H213 108.5 . .
C172 C173 H213 108.5 . .
H212 C173 H213 107.5 . .
C175 C174 C173 133.5(18) . .
C175 C174 H214 103.8 . .
C173 C174 H214 103.8 . .
C175 C174 H215 103.8 . .
C173 C174 H215 103.8 . .
H214 C174 H215 105.4 . .
C174 C175 C176 120.5(15) . .
C174 C175 H216 107.2 . .
C176 C175 H216 107.2 . .
C174 C175 H217 107.2 . .
C176 C175 H217 107.2 . .
H216 C175 H217 106.8 . .
C175 C176 H218 109.5 . .
C175 C176 H219 109.5 . .
H218 C176 H219 109.5 . .
C175 C176 H220 109.5 . .
H218 C176 H220 109.5 . .
H219 C176 H220 109.5 . .
N2 C177 C178 119(3) . .
N2 C177 H221 107.6 . .
C178 C177 H221 107.6 . .
N2 C177 H222 107.6 . .
C178 C177 H222 107.6 . .
H221 C177 H222 107.1 . .
O13 C178 N11 121.4(10) . .
O13 C178 C177 114.1(10) . .
N11 C178 C177 122.7(10) . .
C178 N11 C187 122.3(11) . .
C178 N11 C179 115.1(10) . .
C187 N11 C179 119.9(10) . .
N11 C179 C180 111.6(10) . .
N11 C179 H223 109.3 . .
C180 C179 H223 109.3 . .
N11 C179 H224 109.3 . .
C180 C179 H224 109.3 . .
H223 C179 H224 108.0 . .
C181 C180 C179 114.1(11) . .
C181 C180 H225 108.7 . .
C179 C180 H225 108.7 . .
C181 C180 H226 108.7 . .
C179 C180 H226 108.7 . .
H225 C180 H226 107.6 . .
C182 C181 C180 114.1(12) . .
C182 C181 H227 108.7 . .
C180 C181 H227 108.7 . .
C182 C181 H228 108.7 . .
C180 C181 H228 108.7 . .
H227 C181 H228 107.6 . .
C181 C182 C183 112.9(12) . .
C181 C182 H229 109.0 . .
C183 C182 H229 109.0 . .
C181 C182 H230 109.0 . .
C183 C182 H230 109.0 . .
H229 C182 H230 107.8 . .
C184 C183 C182 119.7(12) . .
C184 C183 H231 107.4 . .
C182 C183 H231 107.4 . .
C184 C183 H232 107.4 . .
C182 C183 H232 107.4 . .
H231 C183 H232 106.9 . .
C183 C184 C185 120.3(13) . .
C183 C184 H233 107.2 . .
C185 C184 H233 107.2 . .
C183 C184 H234 107.2 . .
C185 C184 H234 107.2 . .
H233 C184 H234 106.9 . .
C184 C185 C186 110.9(13) . .
C184 C185 H235 109.5 . .
C186 C185 H235 109.5 . .
C184 C185 H236 109.5 . .
C186 C185 H236 109.5 . .
H235 C185 H236 108.0 . .
C185 C186 H237 109.5 . .
C185 C186 H238 109.5 . .
H237 C186 H238 109.5 . .
C185 C186 H239 109.5 . .
H237 C186 H239 109.5 . .
H238 C186 H239 109.5 . .
N11 C187 C188 115.6(11) . .
N11 C187 H240 108.4 . .
C188 C187 H240 108.4 . .
N11 C187 H241 108.4 . .
C188 C187 H241 108.4 . .
H240 C187 H241 107.5 . .
C187 C188 C189 116.2(11) . .
C187 C188 H242 108.2 . .
C189 C188 H242 108.2 . .
C187 C188 H243 108.2 . .
C189 C188 H243 108.2 . .
H242 C188 H243 107.4 . .
C190 C189 C188 114.2(12) . .
C190 C189 H244 108.7 . .
C188 C189 H244 108.7 . .
C190 C189 H245 108.7 . .
C188 C189 H245 108.7 . .
H244 C189 H245 107.6 . .
C189 C190 C191 118.7(13) . .
C189 C190 H246 107.6 . .
C191 C190 H246 107.6 . .
C189 C190 H247 107.6 . .
C191 C190 H247 107.6 . .
H246 C190 H247 107.1 . .
C192 C191 C190 115.8(13) . .
C192 C191 H248 108.3 . .
C190 C191 H248 108.3 . .
C192 C191 H249 108.3 . .
C190 C191 H249 108.3 . .
H248 C191 H249 107.4 . .
C193 C192 C191 132.3(18) . .
C193 C192 H250 104.2 . .
C191 C192 H250 104.2 . .
C193 C192 H251 104.2 . .
C191 C192 H251 104.2 . .
H250 C192 H251 105.5 . .
C192 C193 C194 120.9(16) . .
C192 C193 H252 107.1 . .
C194 C193 H252 107.1 . .
C192 C193 H253 107.1 . .
C194 C193 H253 107.1 . .
H252 C193 H253 106.8 . .
C193 C194 H254 109.5 . .
C193 C194 H255 109.5 . .
H254 C194 H255 109.5 . .
C193 C194 H256 109.5 . .
H254 C194 H256 109.5 . .
H255 C194 H256 109.5 . .
F4 P1 F5 86.4(6) . .
F4 P1 F6 94.1(6) . .
F5 P1 F6 178.5(7) . .
F4 P1 F3 175.8(7) . .
F5 P1 F3 90.4(6) . .
F6 P1 F3 89.2(6) . .
F4 P1 F1 92.4(7) . .
F5 P1 F1 89.1(6) . .
F6 P1 F1 89.5(6) . .
F3 P1 F1 90.3(7) . .
F4 P1 F2 82.2(6) . .
F5 P1 F2 87.0(6) . .
F6 P1 F2 94.4(6) . .
F3 P1 F2 94.9(6) . .
F1 P1 F2 173.5(7) . .
F9 P2 F10 179.1(13) . .
F9 P2 F7 76.6(13) . .
F10 P2 F7 102.6(14) . .
F9 P2 F12 90.3(10) . .
F10 P2 F12 90.2(10) . .
F7 P2 F12 95.4(11) . .
F9 P2 F11 95.8(13) . .
F10 P2 F11 83.7(14) . .
F7 P2 F11 83.7(13) . .
F12 P2 F11 173.4(16) . .
F9 P2 F8 92.4(10) . .
F10 P2 F8 88.4(10) . .
F7 P2 F8 166.9(13) . .
F12 P2 F8 91.7(10) . .
F11 P2 F8 90.5(11) . .
F15 P3 F16 173.6(15) . .
F15 P3 F13 96.0(15) . .
F16 P3 F13 89.4(15) . .
F15 P3 F18 87.7(12) . .
F16 P3 F18 89.6(12) . .
F13 P3 F18 82.8(14) . .
F15 P3 F14 85.6(12) . .
F16 P3 F14 88.5(13) . .
F13 P3 F14 170.6(14) . .
F18 P3 F14 88.0(10) . .
F15 P3 F17 92.7(12) . .
F16 P3 F17 89.5(13) . .
F13 P3 F17 101.8(15) . .
F18 P3 F17 175.3(15) . .
F14 P3 F17 87.4(11) . .
F22 P4 F22 179.999(11) 2_777 .
F21 P4 F21 180.0(16) 2_777 .
F22 P4 F23 83.9(8) 2_777 .
F22 P4 F23 96.1(8) . .
F22 P4 F23 96.1(8) 2_777 2_777
F22 P4 F23 83.9(8) . 2_777
F23 P4 F23 179.998(11) . 2_777
F21 P4 F19 94.0(7) 2_777 2_777
F21 P4 F19 86.0(7) . 2_777
F21 P4 F19 86.0(7) 2_777 .
F21 P4 F19 94.0(7) . .
F19 P4 F19 180.0(12) 2_777 .
F21 P4 F20 86.9(6) 2_777 .
F21 P4 F20 93.1(6) . .
F19 P4 F20 87.5(6) 2_777 .
F19 P4 F20 92.5(6) . .
F21 P4 F20 93.1(6) 2_777 2_777
F21 P4 F20 86.9(6) . 2_777
F19 P4 F20 92.5(6) 2_777 2_777
F19 P4 F20 87.5(6) . 2_777
F20 P4 F20 180.0(5) . 2_777
F22 P4 F24 87.0(6) 2_777 .
F22 P4 F24 93.0(6) . .
F23 P4 F24 92.7(8) . .
F23 P4 F24 87.3(8) 2_777 .
F22 P4 F24 93.0(6) 2_777 2_777
F22 P4 F24 87.0(6) . 2_777
F23 P4 F24 87.3(8) . 2_777
F23 P4 F24 92.7(8) 2_777 2_777
F24 P4 F24 180.0 . 2_777
Cl2 C195 Cl1 106.1(12) . .
Cl2 C195 H257 110.5 . .
Cl1 C195 H257 110.5 . .
Cl2 C195 H258 110.5 . .
Cl1 C195 H258 110.5 . .
H257 C195 H258 108.7 . .
Cl4 C196 Cl3 98(2) . .
Cl4 C196 H259 112.1 . .
Cl3 C196 H259 112.1 . .
Cl4 C196 H260 112.1 . .
Cl3 C196 H260 112.1 . .
H259 C196 H260 109.8 . .
Cl6 C197 Cl5 94.6(18) . .
Cl6 C197 H261 112.8 . .
Cl5 C197 H261 112.8 . .
Cl6 C197 H262 112.8 . .
Cl5 C197 H262 112.8 . .
H261 C197 H262 110.3 . .
Cl8 C198 Cl7 101(2) . .
Cl8 C198 H263 111.6 . .
Cl7 C198 H263 111.6 . .
Cl8 C198 H264 111.6 . .
Cl7 C198 H264 111.6 . .
H263 C198 H264 109.4 . .
Cl10 C199 Cl9 95.6(19) . .
Cl10 C199 H265 112.6 . .
Cl9 C199 H265 112.6 . .
Cl10 C199 H266 112.6 . .
Cl9 C199 H266 112.6 . .
H265 C199 H266 110.1 . .
Cl12 C200 Cl11 98.0(19) . .
Cl12 C200 H267 112.2 . .
Cl11 C200 H267 112.2 . .
Cl12 C200 H268 112.2 . .
Cl11 C200 H268 112.2 . .
H267 C200 H268 109.8 . .
Cl14 C201 Cl13 101.1(19) . .
Cl14 C201 H269 111.5 . .
Cl13 C201 H269 111.5 . .
Cl14 C201 H270 111.5 . .
Cl13 C201 H270 111.5 . .
H269 C201 H270 109.4 . .
Cl16 C202 Cl15 94.1(16) . .
Cl16 C202 H271 112.9 . .
Cl15 C202 H271 112.9 . .
Cl16 C202 H272 112.9 . .
Cl15 C202 H272 112.9 . .
H271 C202 H272 110.3 . .
Cl18 C203 Cl17 102.1(19) . .
Cl18 C203 H273 111.3 . .
Cl17 C203 H273 111.3 . .
Cl18 C203 H274 111.3 . .
Cl17 C203 H274 111.3 . .
H273 C203 H274 109.2 . .
Cl20 C204 Cl19 103(2) . .
Cl20 C204 H275 111.2 . .
Cl19 C204 H275 111.2 . .
Cl20 C204 H276 111.2 . .
Cl19 C204 H276 111.2 . .
H275 C204 H276 109.1 . .
Cl22 C205 Cl21 101(2) . .
Cl22 C205 H277 111.7 . .
Cl21 C205 H277 111.7 . .
Cl22 C205 H278 111.7 . .
Cl21 C205 H278 111.7 . .
H277 C205 H278 109.4 . .
Cl24 C206 Cl23 94.2(18) . .
Cl24 C206 H279 112.9 . .
Cl23 C206 H279 112.9 . .
Cl24 C206 H280 112.9 . .
Cl23 C206 H280 112.9 . .
H279 C206 H280 110.3 . .
Cl26 C207 Cl25 94.7(19) . .
Cl26 C207 H281 112.8 . .
Cl25 C207 H281 112.8 . .
Cl26 C207 H282 112.8 . .
Cl25 C207 H282 112.8 . .
H281 C207 H282 110.3 . .
Cl28 C208 Cl27 98.4(19) . .
Cl28 C208 H283 112.1 . .
Cl27 C208 H283 112.1 . .
Cl28 C208 H284 112.1 . .
Cl27 C208 H284 112.1 . .
H283 C208 H284 109.7 . .
Cl30 C209 Cl29 94.8(18) . .
Cl30 C209 H285 112.8 . .
Cl29 C209 H285 112.8 . .
Cl30 C209 H286 112.8 . .
Cl29 C209 H286 112.8 . .
H285 C209 H286 110.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.842(4) .
Co1 O4 1.852(3) .
Co1 O3 1.854(3) .
Co1 O6 1.864(3) .
Co1 N4 1.925(6) .
Co1 N3 1.963(6) .
Co2 O8 1.851(3) .
Co2 O7 1.859(3) .
Co2 O1 1.863(3) 2_676
Co2 O2 1.863(3) 2_676
Co2 N6 1.926(5) .
Co2 N5 1.935(5) .
O1 C1 1.264(6) .
O1 Co2 1.863(3) 2_676
C1 C2 1.366(7) .
C1 C19 1.495(8) .
C1 C25 1.537(11) .
C2 C3 1.374(7) .
C2 H1 0.9300 .
C3 O2 1.277(5) .
C3 C6 1.474(7) .
O2 Co2 1.863(3) 2_676
N1 C15 1.375(6) .
N1 C4 1.379(6) .
N1 C105 1.41(3) .
N1 C123 1.49(3) .
C4 C5 1.350(6) .
C4 C9 1.387(6) .
C5 C6 1.372(7) .
C5 H2 0.9300 .
C6 C7 1.392(7) .
C7 C8 1.367(7) .
C7 H3 0.9300 .
C8 C9 1.419(7) .
C8 H4 0.9300 .
C9 C10 1.402(7) .
C10 C15 1.384(6) .
C10 C11 1.399(7) .
C11 C12 1.353(7) .
C11 H5 0.9300 .
C12 C13 1.388(7) .
C12 H6 0.9300 .
C13 C14 1.382(6) .
C13 C16 1.476(7) .
C14 C15 1.387(6) .
C14 H7 0.9300 .
C16 O3 1.280(5) .
C16 C17 1.363(7) .
C17 C18 1.378(7) .
C17 H8 0.9300 .
C18 O4 1.271(6) .
C18 C31 1.480(12) .
C18 C37 1.566(15) .
C18 C43 1.579(11) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H9 0.9300 .
C21 C22 1.3900 .
C21 H10 0.9300 .
C22 C23 1.3900 .
C22 H11 0.9300 .
C23 C24 1.3900 .
C23 H12 0.9300 .
C24 H13 0.9300 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C26 H14 0.9300 .
C27 C28 1.3900 .
C27 H15 0.9300 .
C28 C29 1.3900 .
C28 H16 0.9300 .
C29 C30 1.3900 .
C29 H17 0.9300 .
C30 H18 0.9300 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C32 H19 0.9300 .
C33 C34 1.3900 .
C33 H20 0.9300 .
C34 C35 1.3900 .
C34 H21 0.9300 .
C35 C36 1.3900 .
C35 H22 0.9300 .
C36 H23 0.9300 .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C38 H24 0.9300 .
C39 C40 1.3900 .
C39 H25 0.9300 .
C40 C41 1.3900 .
C40 H26 0.9300 .
C41 C42 1.3900 .
C41 H27 0.9300 .
C42 H28 0.9300 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C44 H29 0.9300 .
C45 C46 1.3900 .
C45 H30 0.9300 .
C46 C47 1.3900 .
C46 H31 0.9300 .
C47 C48 1.3900 .
C47 H32 0.9300 .
C48 H33 0.9300 .
O5 C49 1.271(6) .
C49 C50 1.364(8) .
C49 C67 1.491(8) .
C49 C73 1.628(14) .
C50 C51 1.369(7) .
C50 H34 0.9300 .
C51 O6 1.273(5) .
C51 C54 1.462(7) .
N2 C52 1.376(6) .
N2 C63 1.380(6) .
N2 C141 1.44(4) .
N2 C177 1.46(4) .
N2 C159 1.48(4) .
C52 C53 1.366(6) .
C52 C57 1.393(6) .
C53 C54 1.396(6) .
C53 H35 0.9300 .
C54 C55 1.395(7) .
C55 C56 1.374(7) .
C55 H36 0.9300 .
C56 C57 1.374(7) .
C56 H37 0.9300 .
C57 C58 1.429(7) .
C58 C63 1.389(6) .
C58 C59 1.390(7) .
C59 C60 1.386(7) .
C59 H38 0.9300 .
C60 C61 1.385(6) .
C60 H39 0.9300 .
C61 C62 1.386(6) .
C61 C64 1.470(6) .
C62 C63 1.378(6) .
C62 H40 0.9300 .
C64 O7 1.287(5) .
C64 C65 1.371(6) .
C65 C66 1.393(6) .
C65 H41 0.9300 .
C66 O8 1.269(5) .
C66 C79 1.458(6) .
C67 C68 1.3900 .
C67 C72 1.3900 .
C68 C69 1.3900 .
C68 H42 0.9300 .
C69 C70 1.3900 .
C69 H43 0.9300 .
C70 C71 1.3900 .
C70 H44 0.9300 .
C71 C72 1.3900 .
C71 H45 0.9300 .
C72 H46 0.9300 .
C73 C74 1.3900 .
C73 C78 1.3900 .
C74 C75 1.3900 .
C74 H47 0.9300 .
C75 C76 1.3900 .
C75 H48 0.9300 .
C76 C77 1.3900 .
C76 H49 0.9300 .
C77 C78 1.3900 .
C77 H50 0.9300 .
C78 H51 0.9300 .
C79 C84 1.370(4) .
C79 C80 1.372(4) .
C80 C81 1.375(4) .
C80 H52 0.9300 .
C81 C82 1.363(4) .
C81 H53 0.9300 .
C82 C83 1.368(4) .
C82 H54 0.9300 .
C83 C84 1.372(4) .
C83 H55 0.9300 .
C84 H56 0.9300 .
N3 C85 1.333(8) .
N3 C89 1.342(8) .
C85 C86 1.378(11) .
C85 H57 0.9300 .
C86 C87 1.359(13) .
C86 H58 0.9300 .
C87 C88 1.368(14) .
C87 H59 0.9300 .
C88 C89 1.353(12) .
C88 H60 0.9300 .
C89 H61 0.9300 .
N4 C90 1.352(8) .
N4 C94 1.354(10) .
C90 C91 1.353(11) .
C90 H62 0.9300 .
C91 C92 1.346(13) .
C91 H63 0.9300 .
C92 C93 1.376(14) .
C92 H64 0.9300 .
C93 C94 1.386(13) .
C93 H65 0.9300 .
C94 H66 0.9300 .
N5 C99 1.319(7) .
N5 C95 1.347(7) .
C95 C96 1.398(9) .
C95 H67 0.9300 .
C96 C97 1.306(12) .
C96 H68 0.9300 .
C97 C98 1.352(11) .
C97 H69 0.9300 .
C98 C99 1.363(9) .
C98 H70 0.9300 .
C99 H71 0.9300 .
N6 C100 1.304(7) .
N6 C104 1.322(7) .
C100 C101 1.384(10) .
C100 H72 0.9300 .
C101 C102 1.400(11) .
C101 H73 0.9300 .
C102 C103 1.340(10) .
C102 H74 0.9300 .
C103 C104 1.308(9) .
C103 H75 0.9300 .
C104 H76 0.9300 .
C105 C106 1.531(10) .
C105 H77 0.9700 .
C105 H78 0.9700 .
C106 O9 1.276(9) .
C106 N7 1.293(10) .
N7 C115 1.437(7) .
N7 C107 1.461(7) .
C107 C108 1.534(8) .
C107 H79 0.9700 .
C107 H80 0.9700 .
C108 C109 1.510(8) .
C108 H81 0.9700 .
C108 H82 0.9700 .
C109 C110 1.493(9) .
C109 H83 0.9700 .
C109 H84 0.9700 .
C110 C111 1.500(9) .
C110 H85 0.9700 .
C110 H86 0.9700 .
C111 C112 1.449(9) .
C111 H87 0.9700 .
C111 H88 0.9700 .
C112 C113 1.493(9) .
C112 H89 0.9700 .
C112 H90 0.9700 .
C113 C114 1.517(9) .
C113 H91 0.9700 .
C113 H92 0.9700 .
C114 H93 0.9600 .
C114 H94 0.9600 .
C114 H95 0.9600 .
C115 C116 1.483(8) .
C115 H96 0.9700 .
C115 H97 0.9700 .
C116 C117 1.498(9) .
C116 H98 0.9700 .
C116 H99 0.9700 .
C117 C118 1.486(9) .
C117 H100 0.9700 .
C117 H101 0.9700 .
C118 C119 1.492(9) .
C118 H102 0.9700 .
C118 H103 0.9700 .
C119 C120 1.459(9) .
C119 H104 0.9700 .
C119 H105 0.9700 .
C120 C121 1.403(9) .
C120 H106 0.9700 .
C120 H107 0.9700 .
C121 C122 1.504(9) .
C121 H108 0.9700 .
C121 H109 0.9700 .
C122 H110 0.9600 .
C122 H111 0.9600 .
C122 H112 0.9600 .
C123 C124 1.525(10) .
C123 H113 0.9700 .
C123 H114 0.9700 .
C124 O10 1.279(9) .
C124 N8 1.294(9) .
N8 C133 1.443(9) .
N8 C125 1.466(8) .
C125 C126 1.545(10) .
C125 H115 0.9700 .
C125 H116 0.9700 .
C126 C127 1.517(10) .
C126 H117 0.9700 .
C126 H118 0.9700 .
C127 C128 1.482(11) .
C127 H119 0.9700 .
C127 H120 0.9700 .
C128 C129 1.494(12) .
C128 H121 0.9700 .
C128 H122 0.9700 .
C129 C130 1.428(12) .
C129 H123 0.9700 .
C129 H124 0.9700 .
C130 C131 1.493(13) .
C130 H125 0.9700 .
C130 H126 0.9700 .
C131 C132 1.520(13) .
C131 H127 0.9700 .
C131 H128 0.9700 .
C132 H129 0.9600 .
C132 H130 0.9600 .
C132 H131 0.9600 .
C133 C134 1.488(11) .
C133 H132 0.9700 .
C133 H133 0.9700 .
C134 C135 1.484(11) .
C134 H134 0.9700 .
C134 H135 0.9700 .
C135 C136 1.490(11) .
C135 H136 0.9700 .
C135 H137 0.9700 .
C136 C137 1.493(12) .
C136 H138 0.9700 .
C136 H139 0.9700 .
C137 C138 1.436(12) .
C137 H140 0.9700 .
C137 H141 0.9700 .
C138 C139 1.367(12) .
C138 H142 0.9700 .
C138 H143 0.9700 .
C139 C140 1.510(13) .
C139 H144 0.9700 .
C139 H145 0.9700 .
C140 H146 0.9600 .
C140 H147 0.9600 .
C140 H148 0.9600 .
C141 C142 1.526(10) .
C141 H149 0.9700 .
C141 H150 0.9700 .
C142 O11 1.277(9) .
C142 N9 1.286(10) .
N9 C151 1.423(9) .
N9 C143 1.477(9) .
C143 C144 1.548(11) .
C143 H151 0.9700 .
C143 H152 0.9700 .
C144 C145 1.503(11) .
C144 H153 0.9700 .
C144 H154 0.9700 .
C145 C146 1.486(12) .
C145 H155 0.9700 .
C145 H156 0.9700 .
C146 C147 1.494(12) .
C146 H157 0.9700 .
C146 H158 0.9700 .
C147 C148 1.429(12) .
C147 H159 0.9700 .
C147 H160 0.9700 .
C148 C149 1.497(13) .
C148 H161 0.9700 .
C148 H162 0.9700 .
C149 C150 1.524(13) .
C149 H163 0.9700 .
C149 H164 0.9700 .
C150 H165 0.9600 .
C150 H166 0.9600 .
C150 H167 0.9600 .
C151 C152 1.466(11) .
C151 H168 0.9700 .
C151 H169 0.9700 .
C152 C153 1.472(11) .
C152 H170 0.9700 .
C152 H171 0.9700 .
C153 C154 1.483(12) .
C153 H172 0.9700 .
C153 H173 0.9700 .
C154 C155 1.475(12) .
C154 H174 0.9700 .
C154 H175 0.9700 .
C155 C156 1.432(12) .
C155 H176 0.9700 .
C155 H177 0.9700 .
C156 C157 1.377(13) .
C156 H178 0.9700 .
C156 H179 0.9700 .
C157 C158 1.505(13) .
C157 H180 0.9700 .
C157 H181 0.9700 .
C158 H182 0.9600 .
C158 H183 0.9600 .
C158 H184 0.9600 .
C159 C160 1.535(10) .
C159 H185 0.9700 .
C159 H186 0.9700 .
C160 O12 1.275(9) .
C160 N10 1.277(9) .
N10 C169 1.440(9) .
N10 C161 1.473(9) .
C161 C162 1.549(11) .
C161 H187 0.9700 .
C161 H188 0.9700 .
C162 C163 1.500(11) .
C162 H189 0.9700 .
C162 H190 0.9700 .
C163 C164 1.468(12) .
C163 H191 0.9700 .
C163 H192 0.9700 .
C164 C165 1.499(12) .
C164 H193 0.9700 .
C164 H194 0.9700 .
C165 C166 1.434(12) .
C165 H195 0.9700 .
C165 H196 0.9700 .
C166 C167 1.481(12) .
C166 H197 0.9700 .
C166 H198 0.9700 .
C167 C168 1.524(13) .
C167 H199 0.9700 .
C167 H200 0.9700 .
C168 H201 0.9600 .
C168 H202 0.9600 .
C168 H203 0.9600 .
C169 C170 1.492(11) .
C169 H204 0.9700 .
C169 H205 0.9700 .
C170 C171 1.488(11) .
C170 H206 0.9700 .
C170 H207 0.9700 .
C171 C172 1.494(12) .
C171 H208 0.9700 .
C171 H209 0.9700 .
C172 C173 1.489(12) .
C172 H210 0.9700 .
C172 H211 0.9700 .
C173 C174 1.440(12) .
C173 H212 0.9700 .
C173 H213 0.9700 .
C174 C175 1.375(12) .
C174 H214 0.9700 .
C174 H215 0.9700 .
C175 C176 1.511(12) .
C175 H216 0.9700 .
C175 H217 0.9700 .
C176 H218 0.9600 .
C176 H219 0.9600 .
C176 H220 0.9600 .
C177 C178 1.525(11) .
C177 H221 0.9700 .
C177 H222 0.9700 .
C178 O13 1.286(10) .
C178 N11 1.294(10) .
N11 C187 1.425(10) .
N11 C179 1.476(9) .
C179 C180 1.547(11) .
C179 H223 0.9700 .
C179 H224 0.9700 .
C180 C181 1.501(11) .
C180 H225 0.9700 .
C180 H226 0.9700 .
C181 C182 1.486(12) .
C181 H227 0.9700 .
C181 H228 0.9700 .
C182 C183 1.489(12) .
C182 H229 0.9700 .
C182 H230 0.9700 .
C183 C184 1.418(12) .
C183 H231 0.9700 .
C183 H232 0.9700 .
C184 C185 1.487(12) .
C184 H233 0.9700 .
C184 H234 0.9700 .
C185 C186 1.526(13) .
C185 H235 0.9700 .
C185 H236 0.9700 .
C186 H237 0.9600 .
C186 H238 0.9600 .
C186 H239 0.9600 .
C187 C188 1.473(11) .
C187 H240 0.9700 .
C187 H241 0.9700 .
C188 C189 1.488(11) .
C188 H242 0.9700 .
C188 H243 0.9700 .
C189 C190 1.480(12) .
C189 H244 0.9700 .
C189 H245 0.9700 .
C190 C191 1.487(12) .
C190 H246 0.9700 .
C190 H247 0.9700 .
C191 C192 1.443(12) .
C191 H248 0.9700 .
C191 H249 0.9700 .
C192 C193 1.384(13) .
C192 H250 0.9700 .
C192 H251 0.9700 .
C193 C194 1.503(13) .
C193 H252 0.9700 .
C193 H253 0.9700 .
C194 H254 0.9600 .
C194 H255 0.9600 .
C194 H256 0.9600 .
P1 F4 1.551(9) .
P1 F5 1.554(9) .
P1 F6 1.557(9) .
P1 F3 1.569(9) .
P1 F1 1.576(9) .
P1 F2 1.578(10) .
P2 F9 1.480(13) .
P2 F10 1.487(14) .
P2 F7 1.525(13) .
P2 F12 1.531(11) .
P2 F11 1.537(12) .
P2 F8 1.555(12) .
P3 F15 1.523(13) .
P3 F16 1.527(14) .
P3 F13 1.533(14) .
P3 F18 1.549(13) .
P3 F14 1.556(14) .
P3 F17 1.585(14) .
P4 F22 1.496(10) 2_777
P4 F22 1.496(10) .
P4 F21 1.509(11) 2_777
P4 F21 1.509(11) .
P4 F23 1.516(11) .
P4 F23 1.516(11) 2_777
P4 F19 1.525(10) 2_777
P4 F19 1.525(10) .
P4 F20 1.542(10) .
P4 F20 1.542(10) 2_777
P4 F24 1.553(10) .
P4 F24 1.553(10) 2_777
Cl1 C195 1.738(17) .
Cl2 C195 1.718(16) .
C195 H257 0.9700 .
C195 H258 0.9700 .
Cl3 C196 1.78(2) .
Cl4 C196 1.76(2) .
C196 H259 0.9700 .
C196 H260 0.9700 .
Cl5 C197 1.79(2) .
Cl6 C197 1.76(2) .
C197 H261 0.9700 .
C197 H262 0.9700 .
Cl7 C198 1.78(2) .
Cl8 C198 1.76(2) .
C198 H263 0.9700 .
C198 H264 0.9700 .
Cl9 C199 1.77(2) .
Cl10 C199 1.76(2) .
C199 H265 0.9700 .
C199 H266 0.9700 .
Cl11 C200 1.78(2) .
Cl12 C200 1.76(2) .
C200 H267 0.9700 .
C200 H268 0.9700 .
Cl13 C201 1.77(2) .
Cl14 C201 1.76(2) .
C201 H269 0.9700 .
C201 H270 0.9700 .
Cl15 C202 1.78(2) .
Cl16 C202 1.78(2) .
C202 H271 0.9700 .
C202 H272 0.9700 .
Cl17 C203 1.78(2) .
Cl18 C203 1.76(2) .
C203 H273 0.9700 .
C203 H274 0.9700 .
Cl19 C204 1.78(2) .
Cl20 C204 1.76(2) .
C204 H275 0.9700 .
C204 H276 0.9700 .
Cl21 C205 1.78(2) .
Cl22 C205 1.76(2) .
C205 H277 0.9700 .
C205 H278 0.9700 .
Cl23 C206 1.78(2) .
Cl24 C206 1.76(2) .
C206 H279 0.9700 .
C206 H280 0.9700 .
Cl25 C207 1.77(2) .
Cl26 C207 1.76(2) .
C207 H281 0.9700 .
C207 H282 0.9700 .
Cl27 C208 1.77(2) .
Cl28 C208 1.76(2) .
C208 H283 0.9700 .
C208 H284 0.9700 .
Cl29 C209 1.77(2) .
Cl30 C209 1.76(2) .
C209 H285 0.9700 .
C209 H286 0.9700 .
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_4
Co2 O1 C1 C2 -3.9(9) 2_676 .
Co2 O1 C1 C19 -172.6(4) 2_676 .
Co2 O1 C1 C25 156.2(6) 2_676 .
O1 C1 C2 C3 1.6(12) . .
C19 C1 C2 C3 169.4(6) . .
C25 C1 C2 C3 -157.8(8) . .
C1 C2 C3 O2 1.0(11) . .
C1 C2 C3 C6 178.0(6) . .
C2 C3 O2 Co2 -0.9(8) . 2_676
C6 C3 O2 Co2 -178.0(3) . 2_676
C15 N1 C4 C5 -178.5(6) . .
C105 N1 C4 C5 0.1(13) . .
C123 N1 C4 C5 13.4(11) . .
C15 N1 C4 C9 0.6(6) . .
C105 N1 C4 C9 179.2(10) . .
C123 N1 C4 C9 -167.5(8) . .
N1 C4 C5 C6 177.0(5) . .
C9 C4 C5 C6 -2.0(9) . .
C4 C5 C6 C7 4.1(9) . .
C4 C5 C6 C3 -177.0(5) . .
O2 C3 C6 C5 -174.2(5) . .
C2 C3 C6 C5 8.6(9) . .
O2 C3 C6 C7 4.7(8) . .
C2 C3 C6 C7 -172.5(6) . .
C5 C6 C7 C8 -2.8(9) . .
C3 C6 C7 C8 178.3(6) . .
C6 C7 C8 C9 -0.7(10) . .
C5 C4 C9 C10 179.3(5) . .
N1 C4 C9 C10 0.2(7) . .
C5 C4 C9 C8 -1.5(9) . .
N1 C4 C9 C8 179.4(5) . .
C7 C8 C9 C4 2.8(9) . .
C7 C8 C9 C10 -178.3(7) . .
C4 C9 C10 C15 -0.9(7) . .
C8 C9 C10 C15 -179.8(7) . .
C4 C9 C10 C11 -179.2(7) . .
C8 C9 C10 C11 1.8(13) . .
C15 C10 C11 C12 -0.4(9) . .
C9 C10 C11 C12 177.8(7) . .
C10 C11 C12 C13 0.9(10) . .
C11 C12 C13 C14 -0.4(10) . .
C11 C12 C13 C16 179.8(6) . .
C12 C13 C14 C15 -0.5(8) . .
C16 C13 C14 C15 179.3(5) . .
C4 N1 C15 C10 -1.1(6) . .
C105 N1 C15 C10 -179.7(10) . .
C123 N1 C15 C10 167.4(9) . .
C4 N1 C15 C14 179.3(6) . .
C105 N1 C15 C14 0.8(13) . .
C123 N1 C15 C14 -12.2(12) . .
C11 C10 C15 N1 179.9(5) . .
C9 C10 C15 N1 1.2(7) . .
C11 C10 C15 C14 -0.5(9) . .
C9 C10 C15 C14 -179.2(5) . .
C13 C14 C15 N1 -179.6(5) . .
C13 C14 C15 C10 1.0(9) . .
C14 C13 C16 O3 179.4(5) . .
C12 C13 C16 O3 -0.9(8) . .
C14 C13 C16 C17 -2.7(9) . .
C12 C13 C16 C17 177.1(6) . .
C17 C16 O3 Co1 9.0(8) . .
C13 C16 O3 Co1 -173.1(3) . .
O4 Co1 O3 C16 -9.9(4) . .
O6 Co1 O3 C16 171.5(4) . .
N4 Co1 O3 C16 81.2(5) . .
N3 Co1 O3 C16 -100.0(4) . .
O3 C16 C17 C18 -1.5(11) . .
C13 C16 C17 C18 -179.2(6) . .
C16 C17 C18 O4 -2.6(11) . .
C16 C17 C18 C31 169.8(9) . .
C16 C17 C18 C37 147.9(11) . .
C16 C17 C18 C43 -165.2(7) . .
C17 C18 O4 Co1 -1.4(9) . .
C31 C18 O4 Co1 -174.5(7) . .
C37 C18 O4 Co1 -153.8(9) . .
C43 C18 O4 Co1 162.3(5) . .
O5 Co1 O4 C18 -171.8(5) . .
O3 Co1 O4 C18 6.2(5) . .
N4 Co1 O4 C18 -82.4(5) . .
N3 Co1 O4 C18 96.3(5) . .
O1 C1 C19 C20 -33.8(7) . .
C2 C1 C19 C20 157.2(6) . .
O1 C1 C19 C24 155.9(5) . .
C2 C1 C19 C24 -13.0(9) . .
C24 C19 C20 C21 0.0 . .
C1 C19 C20 C21 -170.5(6) . .
C19 C20 C21 C22 0.0 . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C19 0.0 . .
C20 C19 C24 C23 0.0 . .
C1 C19 C24 C23 169.9(7) . .
O1 C1 C25 C26 -1.7(11) . .
C2 C1 C25 C26 159.5(8) . .
O1 C1 C25 C30 165.2(7) . .
C2 C1 C25 C30 -33.6(11) . .
C30 C25 C26 C27 0.0 . .
C1 C25 C26 C27 166.7(10) . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C25 0.0 . .
C26 C25 C30 C29 0.0 . .
C1 C25 C30 C29 -166.9(10) . .
O4 C18 C31 C32 169.5(7) . .
C17 C18 C31 C32 -3.6(13) . .
O4 C18 C31 C36 -14.8(12) . .
C17 C18 C31 C36 172.1(8) . .
C36 C31 C32 C33 0.0 . .
C18 C31 C32 C33 175.7(12) . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C36 0.0 . .
C34 C35 C36 C31 0.0 . .
C32 C31 C36 C35 0.0 . .
C18 C31 C36 C35 -175.8(12) . .
O4 C18 C37 C38 -179.0(8) . .
C17 C18 C37 C38 27.4(13) . .
O4 C18 C37 C42 -16.5(15) . .
C17 C18 C37 C42 -170.1(10) . .
C42 C37 C38 C39 0.0 . .
C18 C37 C38 C39 162.3(15) . .
C37 C38 C39 C40 0.0 . .
C38 C39 C40 C41 0.0 . .
C39 C40 C41 C42 0.0 . .
C40 C41 C42 C37 0.0 . .
C38 C37 C42 C41 0.0 . .
C18 C37 C42 C41 -162.4(16) . .
O4 C18 C43 C44 164.4(6) . .
C17 C18 C43 C44 -31.5(10) . .
O4 C18 C43 C48 -1.7(10) . .
C17 C18 C43 C48 162.3(7) . .
C48 C43 C44 C45 0.0 . .
C18 C43 C44 C45 -166.1(9) . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C43 0.0 . .
C44 C43 C48 C47 0.0 . .
C18 C43 C48 C47 166.0(9) . .
O4 Co1 O5 C49 178.0(6) . .
O6 Co1 O5 C49 -3.3(6) . .
N4 Co1 O5 C49 86.7(6) . .
N3 Co1 O5 C49 -92.1(6) . .
Co1 O5 C49 C50 5.1(11) . .
Co1 O5 C49 C67 175.8(5) . .
Co1 O5 C49 C73 -141.2(7) . .
O5 C49 C50 C51 -3.9(13) . .
C67 C49 C50 C51 -173.9(8) . .
C73 C49 C50 C51 142.4(9) . .
C49 C50 C51 O6 0.9(12) . .
C49 C50 C51 C54 -179.2(7) . .
C50 C51 O6 Co1 0.2(9) . .
C54 C51 O6 Co1 -179.6(3) . .
O5 Co1 O6 C51 0.7(5) . .
O3 Co1 O6 C51 -177.4(5) . .
N4 Co1 O6 C51 -88.8(5) . .
N3 Co1 O6 C51 92.4(5) . .
C63 N2 C52 C53 175.8(5) . .
C141 N2 C52 C53 -13.7(12) . .
C177 N2 C52 C53 3.1(12) . .
C159 N2 C52 C53 6.8(12) . .
C63 N2 C52 C57 -1.8(6) . .
C141 N2 C52 C57 168.6(9) . .
C177 N2 C52 C57 -174.5(10) . .
C159 N2 C52 C57 -170.8(9) . .
N2 C52 C53 C54 -178.9(5) . .
C57 C52 C53 C54 -1.5(8) . .
C52 C53 C54 C55 -1.0(8) . .
C52 C53 C54 C51 178.9(5) . .
O6 C51 C54 C55 -15.3(8) . .
C50 C51 C54 C55 164.9(6) . .
O6 C51 C54 C53 164.9(5) . .
C50 C51 C54 C53 -14.9(9) . .
C53 C54 C55 C56 1.6(9) . .
C51 C54 C55 C56 -178.2(6) . .
C54 C55 C56 C57 0.3(10) . .
C55 C56 C57 C52 -2.7(9) . .
C55 C56 C57 C58 177.4(6) . .
C53 C52 C57 C56 3.4(8) . .
N2 C52 C57 C56 -178.8(5) . .
C53 C52 C57 C58 -176.7(5) . .
N2 C52 C57 C58 1.1(6) . .
C56 C57 C58 C63 179.9(6) . .
C52 C57 C58 C63 0.0(6) . .
C56 C57 C58 C59 0.1(12) . .
C52 C57 C58 C59 -179.8(6) . .
C63 C58 C59 C60 1.4(9) . .
C57 C58 C59 C60 -178.9(6) . .
C58 C59 C60 C61 -0.1(10) . .
C59 C60 C61 C62 -1.0(9) . .
C59 C60 C61 C64 178.5(5) . .
C60 C61 C62 C63 0.8(8) . .
C64 C61 C62 C63 -178.7(5) . .
C61 C62 C63 N2 -179.9(5) . .
C61 C62 C63 C58 0.5(8) . .
C52 N2 C63 C62 -177.9(5) . .
C141 N2 C63 C62 11.3(11) . .
C177 N2 C63 C62 -7.0(15) . .
C159 N2 C63 C62 -9.1(13) . .
C52 N2 C63 C58 1.8(6) . .
C141 N2 C63 C58 -169.0(9) . .
C177 N2 C63 C58 172.7(12) . .
C159 N2 C63 C58 170.6(11) . .
C59 C58 C63 C62 -1.6(8) . .
C57 C58 C63 C62 178.6(5) . .
C59 C58 C63 N2 178.7(5) . .
C57 C58 C63 N2 -1.1(6) . .
C60 C61 C64 O7 14.5(8) . .
C62 C61 C64 O7 -166.0(5) . .
C60 C61 C64 C65 -167.2(6) . .
C62 C61 C64 C65 12.3(9) . .
C65 C64 O7 Co2 3.5(8) . .
C61 C64 O7 Co2 -178.1(3) . .
O8 Co2 O7 C64 -4.1(4) . .
O2 Co2 O7 C64 176.6(4) 2_676 .
N6 Co2 O7 C64 85.9(4) . .
N5 Co2 O7 C64 -93.1(4) . .
O7 C64 C65 C66 0.9(9) . .
C61 C64 C65 C66 -177.2(5) . .
C64 C65 C66 O8 -4.0(9) . .
C64 C65 C66 C79 178.1(5) . .
C65 C66 O8 Co2 2.2(8) . .
C79 C66 O8 Co2 -179.8(3) . .
O7 Co2 O8 C66 1.3(4) . .
O1 Co2 O8 C66 -178.6(4) 2_676 .
N6 Co2 O8 C66 -88.9(4) . .
N5 Co2 O8 C66 90.8(4) . .
O5 C49 C67 C68 11.9(9) . .
C50 C49 C67 C68 -177.1(7) . .
O5 C49 C67 C72 -169.4(6) . .
C50 C49 C67 C72 1.6(11) . .
C72 C67 C68 C69 0.0 . .
C49 C67 C68 C69 178.7(8) . .
C67 C68 C69 C70 0.0 . .
C68 C69 C70 C71 0.0 . .
C69 C70 C71 C72 0.0 . .
C70 C71 C72 C67 0.0 . .
C68 C67 C72 C71 0.0 . .
C49 C67 C72 C71 -178.6(9) . .
O5 C49 C73 C74 -10.7(13) . .
C50 C49 C73 C74 -160.5(9) . .
O5 C49 C73 C78 -167.6(8) . .
C50 C49 C73 C78 42.6(11) . .
C78 C73 C74 C75 0.0 . .
C49 C73 C74 C75 -155.9(13) . .
C73 C74 C75 C76 0.0 . .
C74 C75 C76 C77 0.0 . .
C75 C76 C77 C78 0.0 . .
C76 C77 C78 C73 0.0 . .
C74 C73 C78 C77 0.0 . .
C49 C73 C78 C77 157.1(12) . .
O8 C66 C79 C84 -16.7(8) . .
C65 C66 C79 C84 161.4(6) . .
O8 C66 C79 C80 160.1(6) . .
C65 C66 C79 C80 -21.8(9) . .
C84 C79 C80 C81 -1.7(10) . .
C66 C79 C80 C81 -178.6(6) . .
C79 C80 C81 C82 1.9(12) . .
C80 C81 C82 C83 -2.5(12) . .
C81 C82 C83 C84 2.8(13) . .
C80 C79 C84 C83 2.1(10) . .
C66 C79 C84 C83 179.1(6) . .
C82 C83 C84 C79 -2.7(12) . .
C89 N3 C85 C86 2.4(10) . .
Co1 N3 C85 C86 -178.3(6) . .
N3 C85 C86 C87 -2.4(12) . .
C85 C86 C87 C88 1.4(17) . .
C86 C87 C88 C89 -0.4(19) . .
C85 N3 C89 C88 -1.4(11) . .
Co1 N3 C89 C88 179.4(7) . .
C87 C88 C89 N3 0.4(15) . .
C94 N4 C90 C91 -0.8(11) . .
Co1 N4 C90 C91 -179.1(7) . .
N4 C90 C91 C92 -0.8(16) . .
C90 C91 C92 C93 2(2) . .
C91 C92 C93 C94 -1(2) . .
C90 N4 C94 C93 1.5(12) . .
Co1 N4 C94 C93 179.8(7) . .
C92 C93 C94 N4 -0.7(17) . .
C99 N5 C95 C96 -3.3(10) . .
Co2 N5 C95 C96 178.4(6) . .
N5 C95 C96 C97 3.1(15) . .
C95 C96 C97 C98 -1.2(19) . .
C96 C97 C98 C99 -0.4(18) . .
C95 N5 C99 C98 1.7(10) . .
Co2 N5 C99 C98 -180.0(6) . .
C97 C98 C99 N5 0.2(14) . .
C104 N6 C100 C101 0.2(10) . .
Co2 N6 C100 C101 179.1(6) . .
N6 C100 C101 C102 -1.3(12) . .
C100 C101 C102 C103 3.5(14) . .
C101 C102 C103 C104 -4.5(14) . .
C102 C103 C104 N6 3.5(12) . .
C100 N6 C104 C103 -1.2(9) . .
Co2 N6 C104 C103 179.9(5) . .
C15 N1 C105 C106 125.5(18) . .
C4 N1 C105 C106 -53(2) . .
N1 C105 C106 O9 122(3) . .
N1 C105 C106 N7 -65(4) . .
O9 C106 N7 C115 -169(3) . .
C105 C106 N7 C115 19(4) . .
O9 C106 N7 C107 -9(4) . .
C105 C106 N7 C107 178(3) . .
C106 N7 C107 C108 -85(3) . .
C115 N7 C107 C108 75(2) . .
N7 C107 C108 C109 -176(2) . .
C107 C108 C109 C110 178(3) . .
C108 C109 C110 C111 -173(3) . .
C109 C110 C111 C112 -155(3) . .
C110 C111 C112 C113 -157(3) . .
C111 C112 C113 C114 136(3) . .
C106 N7 C115 C116 -121(3) . .
C107 N7 C115 C116 80(3) . .
N7 C115 C116 C117 171(2) . .
C115 C116 C117 C118 177(2) . .
C116 C117 C118 C119 125(3) . .
C117 C118 C119 C120 -144(2) . .
C118 C119 C120 C121 -142(3) . .
C119 C120 C121 C122 -166(3) . .
C15 N1 C123 C124 135.1(13) . .
C4 N1 C123 C124 -58.6(17) . .
N1 C123 C124 O10 120(2) . .
N1 C123 C124 N8 -57(4) . .
O10 C124 N8 C133 169(2) . .
C123 C124 N8 C133 -14(4) . .
O10 C124 N8 C125 4(3) . .
C123 C124 N8 C125 180(3) . .
C124 N8 C125 C126 -75(2) . .
C133 N8 C125 C126 119.3(17) . .
N8 C125 C126 C127 174.3(17) . .
C125 C126 C127 C128 153(2) . .
C126 C127 C128 C129 175.3(19) . .
C127 C128 C129 C130 64(3) . .
C128 C129 C130 C131 119(3) . .
C129 C130 C131 C132 -148(4) . .
C124 N8 C133 C134 116(2) . .
C125 N8 C133 C134 -79.0(17) . .
N8 C133 C134 C135 -168.9(13) . .
C133 C134 C135 C136 153.5(18) . .
C134 C135 C136 C137 -164(2) . .
C135 C136 C137 C138 164(3) . .
C136 C137 C138 C139 166(3) . .
C137 C138 C139 C140 120(4) . .
C52 N2 C141 C142 -39(2) . .
C63 N2 C141 C142 129.8(16) . .
N2 C141 C142 O11 117(3) . .
N2 C141 C142 N9 -68(4) . .
O11 C142 N9 C151 -176(3) . .
C141 C142 N9 C151 9(5) . .
O11 C142 N9 C143 -8(4) . .
C141 C142 N9 C143 178(3) . .
C142 N9 C143 C144 -58(3) . .
C151 N9 C143 C144 111.0(15) . .
N9 C143 C144 C145 162.3(16) . .
C143 C144 C145 C146 -128(3) . .
C144 C145 C146 C147 173(3) . .
C145 C146 C147 C148 174(3) . .
C146 C147 C148 C149 -104(5) . .
C147 C148 C149 C150 155(4) . .
C142 N9 C151 C152 86(3) . .
C143 N9 C151 C152 -81.6(18) . .
N9 C151 C152 C153 51(3) . .
C151 C152 C153 C154 150.5(18) . .
C152 C153 C154 C155 109(2) . .
C153 C154 C155 C156 145(2) . .
C154 C155 C156 C157 -152(3) . .
C155 C156 C157 C158 -105(4) . .
C52 N2 C159 C160 -53(2) . .
C63 N2 C159 C160 139.6(14) . .
N2 C159 C160 O12 120(3) . .
N2 C159 C160 N10 -57(4) . .
O12 C160 N10 C169 168(3) . .
C159 C160 N10 C169 -15(4) . .
O12 C160 N10 C161 -2(4) . .
C159 C160 N10 C161 176(3) . .
C160 N10 C161 C162 -92(3) . .
C169 N10 C161 C162 97.8(18) . .
N10 C161 C162 C163 -174.7(16) . .
C161 C162 C163 C164 -86(2) . .
C162 C163 C164 C165 71(3) . .
C163 C164 C165 C166 157(3) . .
C164 C165 C166 C167 173(4) . .
C165 C166 C167 C168 -161(4) . .
C160 N10 C169 C170 152(2) . .
C161 N10 C169 C170 -38(2) . .
N10 C169 C170 C171 -94(2) . .
C169 C170 C171 C172 -79(3) . .
C170 C171 C172 C173 -170(3) . .
C171 C172 C173 C174 163(3) . .
C172 C173 C174 C175 137(4) . .
C173 C174 C175 C176 147(4) . .
C52 N2 C177 C178 55(3) . .
C63 N2 C177 C178 -115(2) . .
N2 C177 C178 O13 -117(2) . .
N2 C177 C178 N11 48(4) . .
O13 C178 N11 C187 -162(2) . .
C177 C178 N11 C187 34(4) . .
O13 C178 N11 C179 -1(3) . .
C177 C178 N11 C179 -165(3) . .
C178 N11 C179 C180 -81(3) . .
C187 N11 C179 C180 81(2) . .
N11 C179 C180 C181 128(2) . .
C179 C180 C181 C182 147(3) . .
C180 C181 C182 C183 -125(4) . .
C181 C182 C183 C184 -151(3) . .
C182 C183 C184 C185 -1(7) . .
C183 C184 C185 C186 -164(4) . .
C178 N11 C187 C188 -120(2) . .
C179 N11 C187 C188 80(2) . .
N11 C187 C188 C189 169(2) . .
C187 C188 C189 C190 -168(2) . .
C188 C189 C190 C191 -162(3) . .
C189 C190 C191 C192 86(4) . .
C190 C191 C192 C193 142(5) . .
C191 C192 C193 C194 129(5) . .
