#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/72/7127227.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_7127227
loop_
_publ_author_name
'Rabelo, Renato'
'Toma, Luminita'
'Moliner, Nicolás'
'Julve, Miguel'
'Lloret, Francesc'
'Pasán, Jorge'
'Ruiz-Pérez, Catalina'
'Ruiz-García, Rafael'
'Cano, Joan'
_publ_section_title
;
 Electroswitching of the single-molecule magnet behaviour in an octahedral
 spin crossover cobalt(ii) complex with a redox-active pyridinediimine
 ligand.
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12242
_journal_page_last               12245
_journal_paper_doi               10.1039/d0cc03357j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C42 H38 N6 O4 Co, 2(Cl O4)'
_chemical_formula_sum            'C42 H38 Cl2 Co N6 O12'
_chemical_formula_weight         948.61
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-03-10 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.34260(10)
_cell_length_b                   19.34260(10)
_cell_length_c                   43.5392(5)
_cell_measurement_reflns_used    23726
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.1520
_cell_measurement_theta_min      1.7480
_cell_volume                     16289.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXT
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2536
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            88667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.465
_diffrn_reflns_theta_min         1.561
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             7824
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.210(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2286
_refine_ls_number_reflns         36206
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0505
_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)+(0.0549P)²+12.3711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                30594
_reflns_number_total             36206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03357j2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7127226--7127227.cif.'
_cod_original_cell_volume        16289.6(3)
_cod_database_code               7127227
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1063(3) 0.6659(3) 0.39449(12) 0.0236(11) Uani 1 1 d . . . . .
C2 C 1.1112(3) 0.7121(3) 0.41897(13) 0.0263(12) Uani 1 1 d . . . . .
H2 H 1.0831 0.7511 0.4195 0.032 Uiso 1 1 calc R U . . .
C3 C 1.1577(3) 0.7001(3) 0.44258(14) 0.0273(12) Uani 1 1 d . . . . .
H3 H 1.1624 0.7319 0.4585 0.033 Uiso 1 1 calc R U . . .
C4 C 1.1970(3) 0.6406(3) 0.44226(14) 0.0265(12) Uani 1 1 d . . . . .
C5 C 1.1934(3) 0.5949(3) 0.41807(15) 0.0310(13) Uani 1 1 d . . . . .
H5 H 1.2210 0.5556 0.4179 0.037 Uiso 1 1 calc R U . . .
C6 C 1.1480(3) 0.6080(3) 0.39386(14) 0.0299(13) Uani 1 1 d . . . . .
H6 H 1.1458 0.5777 0.3773 0.036 Uiso 1 1 calc R U . . .
C7 C 1.2781(3) 0.5684(3) 0.46906(17) 0.0382(15) Uani 1 1 d . . . . .
H7A H 1.2471 0.5296 0.4687 0.057 Uiso 1 1 calc R U . . .
H7B H 1.3045 0.5676 0.4877 0.057 Uiso 1 1 calc R U . . .
H7C H 1.3089 0.5658 0.4518 0.057 Uiso 1 1 calc R U . . .
C8 C 1.0635(3) 0.6659(3) 0.34348(13) 0.0247(12) Uani 1 1 d . . . . .
H8 H 1.1057 0.6503 0.3359 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0045(3) 0.6785(3) 0.32336(13) 0.0243(11) Uani 1 1 d . . . . .
C10 C 1.0043(3) 0.6853(3) 0.29144(14) 0.0334(14) Uani 1 1 d . . . . .
H10 H 1.0439 0.6755 0.2801 0.040 Uiso 1 1 calc R U . . .
C11 C 0.9451(3) 0.7067(4) 0.27701(14) 0.0370(15) Uani 1 1 d . . . . .
H11 H 0.9445 0.7122 0.2558 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8854(3) 0.7201(3) 0.29410(13) 0.0321(13) Uani 1 1 d . . . . .
H12 H 0.8454 0.7358 0.2845 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8868(3) 0.7097(3) 0.32561(13) 0.0250(12) Uani 1 1 d . . . . .
C14 C 0.8299(3) 0.7154(3) 0.34714(13) 0.0245(12) Uani 1 1 d . . . . .
H14 H 0.7867 0.7320 0.3413 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7944(3) 0.7012(3) 0.39933(12) 0.0231(11) Uani 1 1 d . . . . .
C16 C 0.7916(3) 0.6481(3) 0.42046(14) 0.0292(13) Uani 1 1 d . . . . .
H16 H 0.8176 0.6082 0.4173 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7506(3) 0.6541(3) 0.44612(14) 0.0323(14) Uani 1 1 d . . . . .
H17 H 0.7477 0.6176 0.4600 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7135(3) 0.7144(3) 0.45140(13) 0.0301(13) Uani 1 1 d . . . . .
C19 C 0.7148(3) 0.7675(3) 0.42985(15) 0.0335(14) Uani 1 1 d . . . . .
H19 H 0.6886 0.8073 0.4328 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7557(3) 0.7605(3) 0.40379(14) 0.0288(12) Uani 1 1 d . . . . .
H20 H 0.7571 0.7958 0.3893 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6355(4) 0.7778(4) 0.48325(18) 0.052(2) Uani 1 1 d . . . . .
H21A H 0.6652 0.8174 0.4846 0.078 Uiso 1 1 calc R U . . .
H21B H 0.6103 0.7728 0.5021 0.078 Uiso 1 1 calc R U . . .
H21C H 0.6037 0.7837 0.4665 0.078 Uiso 1 1 calc R U . . .
C22 C 0.9409(3) 0.8422(3) 0.36751(13) 0.0246(12) Uani 1 1 d . . . . .
C23 C 0.9944(3) 0.8412(3) 0.34654(14) 0.0288(12) Uani 1 1 d . . . . .
H23 H 1.0324 0.8129 0.3501 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9924(3) 0.8814(3) 0.32052(14) 0.0290(13) Uani 1 1 d . . . . .
H24 H 1.0296 0.8823 0.3070 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9338(3) 0.9207(3) 0.31481(13) 0.0263(12) Uani 1 1 d . . . . .
C26 C 0.8807(3) 0.9241(3) 0.33617(13) 0.0287(13) Uani 1 1 d . . . . .
H26 H 0.8428 0.9526 0.3327 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8843(3) 0.8846(3) 0.36288(13) 0.0288(12) Uani 1 1 d . . . . .
H27 H 0.8492 0.8868 0.3774 0.035 Uiso 1 1 calc R U . . .
C28 C 0.9734(4) 0.9495(4) 0.26421(14) 0.0413(16) Uani 1 1 d . . . . .
H28A H 1.0190 0.9616 0.2710 0.062 Uiso 1 1 calc R U . . .
H28B H 0.9609 0.9778 0.2470 0.062 Uiso 1 1 calc R U . . .
H28C H 0.9724 0.9017 0.2583 0.062 Uiso 1 1 calc R U . . .
C29 C 0.9291(3) 0.8046(3) 0.41984(13) 0.0244(12) Uani 1 1 d . . . . .
H29 H 0.9137 0.8476 0.4265 0.029 Uiso 1 1 calc R U . . .
C30 C 0.9380(3) 0.7460(3) 0.44053(13) 0.0246(12) Uani 1 1 d . . . . .
C31 C 0.9401(3) 0.7482(3) 0.47251(13) 0.0295(13) Uani 1 1 d . . . . .
H31 H 0.9286 0.7884 0.4831 0.035 Uiso 1 1 calc R U . . .
C32 C 0.9601(3) 0.6886(3) 0.48835(15) 0.0347(14) Uani 1 1 d . . . . .
H32 H 0.9641 0.6895 0.5096 0.042 Uiso 1 1 calc R U . . .
C33 C 0.9738(3) 0.6284(3) 0.47230(13) 0.0308(13) Uani 1 1 d . . . . .
H33 H 0.9880 0.5887 0.4826 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9661(3) 0.6283(3) 0.44069(13) 0.0248(12) Uani 1 1 d . . . . .
C35 C 0.9727(3) 0.5689(3) 0.41993(12) 0.0227(11) Uani 1 1 d . . . . .
H35 H 0.9876 0.5258 0.4267 0.027 Uiso 1 1 calc R U . . .
C36 C 0.9645(3) 0.5294(3) 0.36858(12) 0.0224(11) Uani 1 1 d . . . . .
C37 C 1.0218(3) 0.4857(3) 0.36838(13) 0.0262(12) Uani 1 1 d . . . . .
H37 H 1.0528 0.4862 0.3847 0.031 Uiso 1 1 calc R U . . .
C38 C 1.0325(3) 0.4413(3) 0.34366(13) 0.0268(12) Uani 1 1 d . . . . .
H38 H 1.0711 0.4126 0.3433 0.032 Uiso 1 1 calc R U . . .
C39 C 0.9859(3) 0.4399(3) 0.31964(13) 0.0250(12) Uani 1 1 d . . . . .
C40 C 0.9267(3) 0.4817(3) 0.32053(14) 0.0275(12) Uani 1 1 d . . . . .
H40 H 0.8942 0.4791 0.3049 0.033 Uiso 1 1 calc R U . . .
C41 C 0.9169(3) 0.5269(3) 0.34476(13) 0.0241(11) Uani 1 1 d . . . . .
H41 H 0.8784 0.5557 0.3451 0.029 Uiso 1 1 calc R U . . .
C42 C 1.0558(3) 0.3593(3) 0.29235(15) 0.0378(15) Uani 1 1 d . . . . .
H42A H 1.0945 0.3904 0.2922 0.057 Uiso 1 1 calc R U . . .
H42B H 1.0559 0.3324 0.2738 0.057 Uiso 1 1 calc R U . . .
H42C H 1.0591 0.3291 0.3098 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5161(3) 0.8328(3) 0.40024(13) 0.0259(12) Uani 1 1 d . . . . .
C44 C 0.5754(3) 0.8726(3) 0.39794(14) 0.0315(13) Uani 1 1 d . . . . .
H44 H 0.6050 0.8668 0.3813 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5909(3) 0.9213(3) 0.42043(16) 0.0370(15) Uani 1 1 d . . . . .
H45 H 0.6307 0.9479 0.4188 0.044 Uiso 1 1 calc R U . . .
C46 C 0.5467(3) 0.9302(3) 0.44554(15) 0.0326(13) Uani 1 1 d . . . . .
C47 C 0.4871(3) 0.8909(3) 0.44742(15) 0.0308(13) Uani 1 1 d . . . . .
H47 H 0.4568 0.8974 0.4637 0.037 Uiso 1 1 calc R U . . .
C48 C 0.4725(3) 0.8425(3) 0.42533(14) 0.0285(13) Uani 1 1 d . . . . .
H48 H 0.4328 0.8156 0.4272 0.034 Uiso 1 1 calc R U . . .
C49 C 0.5300(4) 0.9801(4) 0.49506(16) 0.0438(16) Uani 1 1 d . . . . .
H49A H 0.4814 0.9872 0.4917 0.066 Uiso 1 1 calc R U . . .
H49B H 0.5478 1.0166 0.5077 0.066 Uiso 1 1 calc R U . . .
H49C H 0.5370 0.9365 0.5051 0.066 Uiso 1 1 calc R U . . .
C50 C 0.5092(3) 0.7928(3) 0.34937(13) 0.0276(12) Uani 1 1 d . . . . .
H50 H 0.5268 0.8349 0.3427 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4930(3) 0.7382(3) 0.32783(13) 0.0266(12) Uani 1 1 d . . . . .
C52 C 0.5029(3) 0.7420(3) 0.29627(15) 0.0377(15) Uani 1 1 d . . . . .
H52 H 0.5216 0.7816 0.2874 0.045 Uiso 1 1 calc R U . . .
C53 C 0.4846(4) 0.6856(4) 0.27801(15) 0.0401(16) Uani 1 1 d . . . . .
H53 H 0.4895 0.6877 0.2568 0.048 Uiso 1 1 calc R U . . .
C54 C 0.4591(3) 0.6268(3) 0.29180(14) 0.0360(14) Uani 1 1 d . . . . .
H54 H 0.4465 0.5888 0.2800 0.043 Uiso 1 1 calc R U . . .
C55 C 0.4526(3) 0.6253(3) 0.32345(14) 0.0267(12) Uani 1 1 d . . . . .
C56 C 0.4277(3) 0.5663(3) 0.34142(13) 0.0274(12) Uani 1 1 d . . . . .
H56 H 0.4111 0.5265 0.3320 0.033 Uiso 1 1 calc R U . . .
C57 C 0.4007(3) 0.5199(3) 0.38965(14) 0.0260(12) Uani 1 1 d . . . . .
C58 C 0.4321(3) 0.5044(3) 0.41767(14) 0.0273(12) Uani 1 1 d . . . . .
H58 H 0.4726 0.5269 0.4233 0.033 Uiso 1 1 calc R U . . .
C59 C 0.4035(3) 0.4561(3) 0.43711(14) 0.0294(13) Uani 1 1 d . . . . .
H59 H 0.4250 0.4460 0.4557 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3426(3) 0.4224(3) 0.42897(14) 0.0290(13) Uani 1 1 d . . . . .
C61 C 0.3110(3) 0.4384(3) 0.40128(15) 0.0334(14) Uani 1 1 d . . . . .
H61 H 0.2697 0.4167 0.3961 0.040 Uiso 1 1 calc R U . . .
C62 C 0.3399(3) 0.4862(3) 0.38109(14) 0.0297(12) Uani 1 1 d . . . . .
H62 H 0.3190 0.4955 0.3623 0.036 Uiso 1 1 calc R U . . .
C63 C 0.3236(4) 0.3766(4) 0.47920(15) 0.0412(16) Uani 1 1 d . . . . .
H63A H 0.3718 0.3682 0.4828 0.062 Uiso 1 1 calc R U . . .
H63B H 0.2966 0.3416 0.4892 0.062 Uiso 1 1 calc R U . . .
H63C H 0.3113 0.4212 0.4872 0.062 Uiso 1 1 calc R U . . .
C64 C 0.3089(3) 0.7266(3) 0.37657(12) 0.0222(11) Uani 1 1 d . . . . .
C65 C 0.2954(3) 0.6904(3) 0.34972(12) 0.0221(11) Uani 1 1 d . . . . .
H65 H 0.3209 0.6510 0.3452 0.027 Uiso 1 1 calc R U . . .
C66 C 0.2446(3) 0.7120(3) 0.32961(13) 0.0247(12) Uani 1 1 d . . . . .
H66 H 0.2358 0.6871 0.3118 0.030 Uiso 1 1 calc R U . . .
C67 C 0.2069(3) 0.7707(3) 0.33619(13) 0.0250(12) Uani 1 1 d . . . . .
C68 C 0.2195(3) 0.8083(3) 0.36312(14) 0.0282(12) Uani 1 1 d . . . . .
H68 H 0.1936 0.8475 0.3676 0.034 Uiso 1 1 calc R U . . .
C69 C 0.2709(3) 0.7862(3) 0.38285(14) 0.0304(13) Uani 1 1 d . . . . .
H69 H 0.2803 0.8114 0.4006 0.036 Uiso 1 1 calc R U . . .
C70 C 0.1577(3) 0.7800(4) 0.28619(14) 0.0380(15) Uani 1 1 d . . . . .
H70A H 0.2018 0.7939 0.2781 0.057 Uiso 1 1 calc R U . . .
H70B H 0.1216 0.8041 0.2756 0.057 Uiso 1 1 calc R U . . .
H70C H 0.1520 0.7311 0.2834 0.057 Uiso 1 1 calc R U . . .
C71 C 0.3547(3) 0.7084(3) 0.42553(13) 0.0219(11) Uani 1 1 d . . . . .
H71 H 0.3134 0.7241 0.4339 0.026 Uiso 1 1 calc R U . . .
C72 C 0.4125(3) 0.6877(3) 0.44498(13) 0.0241(11) Uani 1 1 d . . . . .
C73 C 0.4144(3) 0.6892(3) 0.47706(13) 0.0290(12) Uani 1 1 d . . . . .
H73 H 0.3765 0.7043 0.4884 0.035 Uiso 1 1 calc R U . . .
C74 C 0.4745(3) 0.6674(3) 0.49148(14) 0.0332(14) Uani 1 1 d . . . . .
H74 H 0.4773 0.6680 0.5128 0.040 Uiso 1 1 calc R U . . .
C75 C 0.5299(3) 0.6450(3) 0.47439(14) 0.0320(13) Uani 1 1 d . . . . .
H75 H 0.5696 0.6289 0.4840 0.038 Uiso 1 1 calc R U . . .
C76 C 0.5257(3) 0.6466(3) 0.44228(13) 0.0246(11) Uani 1 1 d . . . . .
C77 C 0.5791(3) 0.6270(3) 0.42074(13) 0.0264(12) Uani 1 1 d . . . . .
H77 H 0.6208 0.6081 0.4273 0.032 Uiso 1 1 calc R U . . .
C78 C 0.6151(3) 0.6144(3) 0.36954(13) 0.0269(12) Uani 1 1 d . . . . .
C79 C 0.6335(3) 0.6587(3) 0.34583(15) 0.0320(13) Uani 1 1 d . . . . .
H79 H 0.6152 0.7032 0.3455 0.038 Uiso 1 1 calc R U . . .
C80 C 0.6778(3) 0.6390(3) 0.32273(15) 0.0360(14) Uani 1 1 d . . . . .
H80 H 0.6890 0.6694 0.3070 0.043 Uiso 1 1 calc R U . . .
C81 C 0.7058(3) 0.5722(3) 0.32341(16) 0.0367(14) Uani 1 1 d . . . . .
C82 C 0.6894(4) 0.5285(4) 0.34731(17) 0.0463(18) Uani 1 1 d . . . . .
H82 H 0.7094 0.4848 0.3481 0.056 Uiso 1 1 calc R U . . .
C83 C 0.6442(4) 0.5480(3) 0.36995(17) 0.0427(17) Uani 1 1 d . . . . .
H83 H 0.6328 0.5172 0.3856 0.051 Uiso 1 1 calc R U . . .
C84 C 0.7574(4) 0.5870(4) 0.27373(17) 0.056(2) Uani 1 1 d . . . . .
H84A H 0.7132 0.5897 0.2638 0.083 Uiso 1 1 calc R U . . .
H84B H 0.7898 0.5644 0.2604 0.083 Uiso 1 1 calc R U . . .
H84C H 0.7736 0.6327 0.2783 0.083 Uiso 1 1 calc R U . . .
C85 C 0.5968(3) 0.1869(3) 0.39583(13) 0.0260(12) Uani 1 1 d . . . . .
C86 C 0.6405(3) 0.2439(3) 0.39526(14) 0.0308(13) Uani 1 1 d . . . . .
H86 H 0.6413 0.2723 0.3780 0.037 Uiso 1 1 calc R U . . .
C87 C 0.6825(3) 0.2586(3) 0.41973(16) 0.0364(15) Uani 1 1 d . . . . .
H87 H 0.7106 0.2976 0.4193 0.044 Uiso 1 1 calc R U . . .
C88 C 0.6831(3) 0.2152(3) 0.44535(15) 0.0336(14) Uani 1 1 d . . . . .
C89 C 0.6419(3) 0.1555(3) 0.44546(14) 0.0337(14) Uani 1 1 d . . . . .
H89 H 0.6433 0.1252 0.4620 0.040 Uiso 1 1 calc R U . . .
C90 C 0.5991(3) 0.1422(3) 0.42075(14) 0.0310(13) Uani 1 1 d . . . . .
H90 H 0.5715 0.1028 0.4208 0.037 Uiso 1 1 calc R U . . .
C91 C 0.7628(4) 0.2885(4) 0.4718(2) 0.058(2) Uani 1 1 d . . . . .
H91A H 0.7964 0.2884 0.4556 0.087 Uiso 1 1 calc R U . . .
H91B H 0.7860 0.2917 0.4912 0.087 Uiso 1 1 calc R U . . .
H91C H 0.7324 0.3273 0.4693 0.087 Uiso 1 1 calc R U . . .
C92 C 0.5603(3) 0.1847(3) 0.34364(13) 0.0247(12) Uani 1 1 d . . . . .
H92 H 0.6033 0.1997 0.3368 0.030 Uiso 1 1 calc R U . . .
C93 C 0.5023(3) 0.1709(3) 0.32241(13) 0.0254(12) Uani 1 1 d . . . . .
C94 C 0.5055(3) 0.1655(3) 0.29080(13) 0.0311(13) Uani 1 1 d . . . . .
H94 H 0.5459 0.1757 0.2802 0.037 Uiso 1 1 calc R U . . .
C95 C 0.4465(3) 0.1443(3) 0.27556(14) 0.0345(14) Uani 1 1 d . . . . .
H95 H 0.4476 0.1386 0.2544 0.041 Uiso 1 1 calc R U . . .
C96 C 0.3858(3) 0.1314(3) 0.29147(14) 0.0321(13) Uani 1 1 d . . . . .
H96 H 0.3466 0.1158 0.2812 0.039 Uiso 1 1 calc R U . . .
C97 C 0.3846(3) 0.1423(3) 0.32310(13) 0.0242(11) Uani 1 1 d . . . . .
C98 C 0.3248(3) 0.1390(3) 0.34368(13) 0.0245(12) Uani 1 1 d . . . . .
H98 H 0.2817 0.1232 0.3373 0.029 Uiso 1 1 calc R U . . .
C99 C 0.2866(3) 0.1603(3) 0.39494(12) 0.0229(11) Uani 1 1 d . . . . .
C100 C 0.2426(3) 0.1050(3) 0.40128(14) 0.0308(13) Uani 1 1 d . . . . .
H100 H 0.2411 0.0671 0.3881 0.037 Uiso 1 1 calc R U . . .
C101 C 0.2013(3) 0.1067(3) 0.42702(13) 0.0308(13) Uani 1 1 d . . . . .
H101 H 0.1722 0.0696 0.4313 0.037 Uiso 1 1 calc R U . . .
C102 C 0.2027(3) 0.1633(3) 0.44669(13) 0.0278(12) Uani 1 1 d . . . . .
C103 C 0.2429(3) 0.2204(3) 0.43951(14) 0.0296(13) Uani 1 1 d . . . . .
H103 H 0.2418 0.2596 0.4518 0.035 Uiso 1 1 calc R U . . .
C104 C 0.2846(3) 0.2180(3) 0.41376(14) 0.0271(12) Uani 1 1 d . . . . .
H104 H 0.3119 0.2560 0.4090 0.033 Uiso 1 1 calc R U . . .
C105 C 0.1727(4) 0.2110(4) 0.49554(14) 0.0419(16) Uani 1 1 d . . . . .
H10A H 0.2207 0.2116 0.5011 0.063 Uiso 1 1 calc R U . . .
H10B H 0.1454 0.1996 0.5133 0.063 Uiso 1 1 calc R U . . .
H10C H 0.1595 0.2558 0.4881 0.063 Uiso 1 1 calc R U . . .
C106 C 0.4587(3) 0.3234(3) 0.36374(12) 0.0236(11) Uani 1 1 d . . . . .
C107 C 0.4101(3) 0.3256(3) 0.34039(15) 0.0321(13) Uani 1 1 d . . . . .
H107 H 0.3707 0.2981 0.3415 0.039 Uiso 1 1 calc R U . . .
C108 C 0.4200(4) 0.3680(3) 0.31559(15) 0.0370(15) Uani 1 1 d . . . . .
H108 H 0.3868 0.3698 0.3002 0.044 Uiso 1 1 calc R U . . .
C109 C 0.4786(4) 0.4081(3) 0.31333(14) 0.0353(15) Uani 1 1 d . . . . .
C110 C 0.5280(3) 0.4067(3) 0.33641(15) 0.0367(15) Uani 1 1 d . . . . .
H110 H 0.5680 0.4331 0.3347 0.044 Uiso 1 1 calc R U . . .
C111 C 0.5170(3) 0.3651(3) 0.36220(14) 0.0319(13) Uani 1 1 d . . . . .
H111 H 0.5487 0.3653 0.3783 0.038 Uiso 1 1 calc R U . . .
C112 C 0.5502(4) 0.4806(4) 0.28197(19) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.5598 0.5129 0.2981 0.094 Uiso 1 1 calc R U . . .
H11B H 0.5487 0.5045 0.2627 0.094 Uiso 1 1 calc R U . . .
H11C H 0.5860 0.4462 0.2814 0.094 Uiso 1 1 calc R U . . .
C113 C 0.4610(3) 0.2894(3) 0.41611(13) 0.0247(12) Uani 1 1 d . . . . .
H113 H 0.4760 0.3329 0.4223 0.030 Uiso 1 1 calc R U . . .
C114 C 0.4493(3) 0.2329(3) 0.43799(13) 0.0265(12) Uani 1 1 d . . . . .
C115 C 0.4439(3) 0.2380(3) 0.46973(14) 0.0344(14) Uani 1 1 d . . . . .
H115 H 0.4540 0.2793 0.4797 0.041 Uiso 1 1 calc R U . . .
C116 C 0.4231(3) 0.1800(4) 0.48623(14) 0.0367(15) Uani 1 1 d . . . . .
H116 H 0.4170 0.1829 0.5074 0.044 Uiso 1 1 calc R U . . .
C117 C 0.4117(3) 0.1189(3) 0.47146(14) 0.0342(14) Uani 1 1 d . . . . .
H117 H 0.3974 0.0801 0.4824 0.041 Uiso 1 1 calc R U . . .
C118 C 0.4215(3) 0.1149(3) 0.43981(13) 0.0265(12) Uani 1 1 d . . . . .
C119 C 0.4165(3) 0.0542(3) 0.42024(13) 0.0255(12) Uani 1 1 d . . . . .
H119 H 0.4019 0.0116 0.4277 0.031 Uiso 1 1 calc R U . . .
C120 C 0.4279(3) 0.0104(3) 0.36977(13) 0.0267(12) Uani 1 1 d . . . . .
C121 C 0.3698(3) -0.0307(3) 0.36696(15) 0.0315(13) Uani 1 1 d . . . . .
H121 H 0.3354 -0.0279 0.3818 0.038 Uiso 1 1 calc R U . . .
C122 C 0.3617(3) -0.0757(3) 0.34258(15) 0.0309(13) Uani 1 1 d . . . . .
H122 H 0.3224 -0.1032 0.3411 0.037 Uiso 1 1 calc R U . . .
C123 C 0.4125(3) -0.0794(3) 0.32034(14) 0.0279(12) Uani 1 1 d . . . . .
C124 C 0.4725(3) -0.0399(3) 0.32313(14) 0.0282(13) Uani 1 1 d . . . . .
H124 H 0.5074 -0.0441 0.3086 0.034 Uiso 1 1 calc R U . . .
C125 C 0.4802(3) 0.0052(3) 0.34735(13) 0.0252(12) Uani 1 1 d . . . . .
H125 H 0.5199 0.0322 0.3489 0.030 Uiso 1 1 calc R U . . .
C126 C 0.3506(3) -0.1663(3) 0.29275(17) 0.0400(15) Uani 1 1 d . . . . .
H12A H 0.3504 -0.1963 0.3103 0.060 Uiso 1 1 calc R U . . .
H12B H 0.3539 -0.1935 0.2744 0.060 Uiso 1 1 calc R U . . .
H12C H 0.3087 -0.1398 0.2923 0.060 Uiso 1 1 calc R U . . .
C127 C 0.3361(3) 0.1133(3) 0.64131(12) 0.0214(11) Uani 1 1 d . . . . .
C128 C 0.3504(3) 0.0723(3) 0.66638(13) 0.0254(12) Uani 1 1 d . . . . .
H128 H 0.3258 0.0315 0.6692 0.030 Uiso 1 1 calc R U . . .
C129 C 0.4009(3) 0.0909(3) 0.68747(13) 0.0271(12) Uani 1 1 d . . . . .
H129 H 0.4101 0.0630 0.7044 0.032 Uiso 1 1 calc R U . . .
C130 C 0.4372(3) 0.1512(3) 0.68286(14) 0.0281(13) Uani 1 1 d . . . . .
C131 C 0.4234(3) 0.1933(3) 0.65805(15) 0.0363(15) Uani 1 1 d . . . . .
H131 H 0.4482 0.2341 0.6553 0.044 Uiso 1 1 calc R U . . .
C132 C 0.3726(3) 0.1747(3) 0.63732(14) 0.0333(13) Uani 1 1 d . . . . .
H132 H 0.3628 0.2032 0.6207 0.040 Uiso 1 1 calc R U . . .
C133 C 0.4901(4) 0.1449(4) 0.73174(15) 0.0472(18) Uani 1 1 d . . . . .
H13A H 0.4469 0.1549 0.7417 0.071 Uiso 1 1 calc R U . . .
H13B H 0.5272 0.1652 0.7433 0.071 Uiso 1 1 calc R U . . .
H13C H 0.4965 0.0958 0.7306 0.071 Uiso 1 1 calc R U . . .
C134 C 0.2969(3) 0.0969(3) 0.59112(12) 0.0215(11) Uani 1 1 d . . . . .
H134 H 0.3393 0.1127 0.5839 0.026 Uiso 1 1 calc R U . . .
C135 C 0.2414(3) 0.0762(3) 0.57019(13) 0.0230(11) Uani 1 1 d . . . . .
C136 C 0.2454(3) 0.0712(3) 0.53835(13) 0.0291(13) Uani 1 1 d . . . . .
H136 H 0.2857 0.0835 0.5281 0.035 Uiso 1 1 calc R U . . .
C137 C 0.1886(3) 0.0478(3) 0.52230(13) 0.0285(13) Uani 1 1 d . . . . .
H137 H 0.1905 0.0432 0.5011 0.034 Uiso 1 1 calc R U . . .
C138 C 0.1290(3) 0.0315(3) 0.53790(13) 0.0312(13) Uani 1 1 d . . . . .
H138 H 0.0902 0.0161 0.5273 0.037 Uiso 1 1 calc R U . . .
C139 C 0.1271(3) 0.0381(3) 0.56995(13) 0.0231(11) Uani 1 1 d . . . . .
C140 C 0.0714(3) 0.0183(3) 0.59026(12) 0.0237(11) Uani 1 1 d . . . . .
H140 H 0.0295 0.0019 0.5827 0.028 Uiso 1 1 calc R U . . .
C141 C 0.0322(3) -0.0024(3) 0.64001(12) 0.0223(11) Uani 1 1 d . . . . .
C142 C -0.0005(3) -0.0652(3) 0.63336(13) 0.0305(13) Uani 1 1 d . . . . .
H142 H 0.0110 -0.0897 0.6157 0.037 Uiso 1 1 calc R U . . .
C143 C -0.0507(3) -0.0909(3) 0.65357(15) 0.0339(14) Uani 1 1 d . . . . .
H143 H -0.0722 -0.1329 0.6495 0.041 Uiso 1 1 calc R U . . .
C144 C -0.0680(3) -0.0537(3) 0.67954(14) 0.0298(13) Uani 1 1 d . . . . .
C145 C -0.0337(3) 0.0071(3) 0.68654(14) 0.0286(13) Uani 1 1 d . . . . .
H145 H -0.0439 0.0308 0.7046 0.034 Uiso 1 1 calc R U . . .
C146 C 0.0159(3) 0.0323(3) 0.66649(13) 0.0255(12) Uani 1 1 d . . . . .
H146 H 0.0386 0.0735 0.6711 0.031 Uiso 1 1 calc R U . . .
C147 C -0.1195(4) -0.0686(4) 0.72890(14) 0.0380(15) Uani 1 1 d . . . . .
H14A H -0.0768 -0.0858 0.7372 0.057 Uiso 1 1 calc R U . . .
H14B H -0.1576 -0.0920 0.7384 0.057 Uiso 1 1 calc R U . . .
H14C H -0.1229 -0.0199 0.7328 0.057 Uiso 1 1 calc R U . . .
C148 C 0.1163(3) 0.2144(3) 0.61996(13) 0.0241(11) Uani 1 1 d . . . . .
C149 C 0.0564(3) 0.2510(3) 0.62793(14) 0.0285(12) Uani 1 1 d . . . . .
H149 H 0.0345 0.2418 0.6465 0.034 Uiso 1 1 calc R U . . .
C150 C 0.0299(3) 0.3001(3) 0.60871(13) 0.0298(13) Uani 1 1 d . . . . .
H150 H -0.0097 0.3242 0.6143 0.036 Uiso 1 1 calc R U . . .
C151 C 0.0619(3) 0.3143(3) 0.58062(13) 0.0274(12) Uani 1 1 d . . . . .
C152 C 0.1205(3) 0.2781(3) 0.57233(14) 0.0304(13) Uani 1 1 d . . . . .
H152 H 0.1422 0.2874 0.5537 0.036 Uiso 1 1 calc R U . . .
C153 C 0.1471(3) 0.2277(3) 0.59190(13) 0.0276(12) Uani 1 1 d . . . . .
H153 H 0.1860 0.2027 0.5860 0.033 Uiso 1 1 calc R U . . .
C154 C 0.0401(4) 0.3622(3) 0.53121(14) 0.0370(15) Uani 1 1 d . . . . .
H15A H 0.0879 0.3652 0.5254 0.055 Uiso 1 1 calc R U . . .
H15B H 0.0149 0.3994 0.5219 0.055 Uiso 1 1 calc R U . . .
H15C H 0.0215 0.3188 0.5244 0.055 Uiso 1 1 calc R U . . .
C155 C 0.1430(3) 0.1723(3) 0.66873(13) 0.0238(11) Uani 1 1 d . . . . .
H155 H 0.1278 0.2139 0.6771 0.029 Uiso 1 1 calc R U . . .
C156 C 0.1654(3) 0.1162(3) 0.68824(13) 0.0233(11) Uani 1 1 d . . . . .
C157 C 0.1683(3) 0.1187(3) 0.72032(13) 0.0279(12) Uani 1 1 d . . . . .
H157 H 0.1551 0.1584 0.7309 0.033 Uiso 1 1 calc R U . . .
C158 C 0.1910(3) 0.0613(3) 0.73600(14) 0.0335(14) Uani 1 1 d . . . . .
H158 H 0.1943 0.0622 0.7573 0.040 Uiso 1 1 calc R U . . .
C159 C 0.2090(3) 0.0022(3) 0.71986(14) 0.0306(13) Uani 1 1 d . . . . .
H159 H 0.2240 -0.0371 0.7303 0.037 Uiso 1 1 calc R U . . .
C160 C 0.2045(3) 0.0021(3) 0.68821(13) 0.0239(11) Uani 1 1 d . . . . .
C161 C 0.2218(3) -0.0554(3) 0.66805(13) 0.0250(12) Uani 1 1 d . . . . .
H161 H 0.2375 -0.0972 0.6760 0.030 Uiso 1 1 calc R U . . .
C162 C 0.2343(3) -0.1002(3) 0.61806(13) 0.0221(11) Uani 1 1 d . . . . .
C163 C 0.1922(3) -0.1121(3) 0.59304(13) 0.0249(12) Uani 1 1 d . . . . .
H163 H 0.1524 -0.0858 0.5905 0.030 Uiso 1 1 calc R U . . .
C164 C 0.2083(3) -0.1622(3) 0.57170(14) 0.0288(13) Uani 1 1 d . . . . .
H164 H 0.1797 -0.1693 0.5548 0.035 Uiso 1 1 calc R U . . .
C165 C 0.2673(3) -0.2018(3) 0.57553(14) 0.0292(13) Uani 1 1 d . . . . .
C166 C 0.3106(3) -0.1898(3) 0.60079(14) 0.0310(13) Uani 1 1 d . . . . .
H166 H 0.3509 -0.2156 0.6032 0.037 Uiso 1 1 calc R U . . .
C167 C 0.2937(3) -0.1398(3) 0.62201(13) 0.0268(12) Uani 1 1 d . . . . .
H167 H 0.3219 -0.1324 0.6390 0.032 Uiso 1 1 calc R U . . .
C168 C 0.2565(4) -0.2543(4) 0.52623(15) 0.0421(16) Uani 1 1 d . . . . .
H16A H 0.2071 -0.2528 0.5280 0.063 Uiso 1 1 calc R U . . .
H16B H 0.2700 -0.2956 0.5156 0.063 Uiso 1 1 calc R U . . .
H16C H 0.2722 -0.2146 0.5150 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.51629(7) 0.78938(7) 0.55835(3) 0.0266(3) Uani 1 1 d . . . . .
Cl2 Cl 0.60016(8) 0.43281(8) 0.45507(3) 0.0315(3) Uani 1 1 d . . . . .
Cl3 Cl 0.32741(7) 0.29053(7) 0.55597(3) 0.0288(3) Uani 1 1 d . . . . .
Cl4 Cl -0.05466(7) 0.20522(7) 0.70882(3) 0.0268(3) Uani 1 1 d . . . . .
Cl5 Cl 0.41793(7) -0.10795(7) 0.70600(3) 0.0268(3) Uani 1 1 d . . . . .
Cl6 Cl -0.08625(7) -0.28180(7) 0.70859(3) 0.0300(3) Uani 1 1 d . . . . .
Cl7 Cl -0.15095(7) 0.30694(8) 0.55819(3) 0.0309(3) Uani 1 1 d . . . . .
Cl8 Cl 0.01014(7) -0.18390(7) 0.55540(3) 0.0272(3) Uani 1 1 d . . . . .
Co1 Co 0.94849(4) 0.68636(3) 0.38247(2) 0.02117(15) Uani 1 1 d . . . . .
Co2 Co 0.46482(4) 0.67349(4) 0.38485(2) 0.02129(15) Uani 1 1 d . . . . .
Co3 Co 0.44178(4) 0.16771(4) 0.38076(2) 0.02216(15) Uani 1 1 d . . . . .
Co4 Co 0.18217(3) 0.05955(3) 0.62872(2) 0.02003(14) Uani 1 1 d . . . . .
N1 N 1.0536(2) 0.6775(2) 0.37227(11) 0.0251(10) Uani 1 1 d . . . . .
N2 N 0.9460(2) 0.6900(2) 0.33958(11) 0.0214(10) Uani 1 1 d . . . . .
N3 N 0.8427(2) 0.6960(2) 0.37489(10) 0.0245(10) Uani 1 1 d . . . . .
N4 N 0.9442(2) 0.7918(2) 0.39169(11) 0.0242(10) Uani 1 1 d . . . . .
N5 N 0.9500(2) 0.6870(2) 0.42553(11) 0.0187(9) Uani 1 1 d . . . . .
N6 N 0.9563(2) 0.5806(2) 0.39172(11) 0.0240(10) Uani 1 1 d . . . . .
N7 N 0.4986(2) 0.7814(2) 0.37810(11) 0.0258(10) Uani 1 1 d . . . . .
N8 N 0.4679(2) 0.6803(2) 0.34114(11) 0.0228(10) Uani 1 1 d . . . . .
N9 N 0.4300(2) 0.5724(2) 0.37119(11) 0.0255(10) Uani 1 1 d . . . . .
N10 N 0.3632(2) 0.7039(2) 0.39636(10) 0.0238(10) Uani 1 1 d . . . . .
N11 N 0.4674(2) 0.6683(2) 0.42844(10) 0.0196(9) Uani 1 1 d . . . . .
N12 N 0.5665(2) 0.6367(2) 0.39210(11) 0.0266(10) Uani 1 1 d . . . . .
N13 N 0.5471(2) 0.1745(2) 0.37223(10) 0.0225(10) Uani 1 1 d . . . . .
N14 N 0.4430(2) 0.1616(2) 0.33799(11) 0.0208(10) Uani 1 1 d . . . . .
N15 N 0.3369(2) 0.1597(2) 0.37130(11) 0.0239(10) Uani 1 1 d . . . . .
N16 N 0.4492(2) 0.2745(2) 0.38793(11) 0.0248(10) Uani 1 1 d . . . . .
N17 N 0.4384(2) 0.1722(2) 0.42391(11) 0.0224(10) Uani 1 1 d . . . . .
N18 N 0.4336(2) 0.0632(2) 0.39188(11) 0.0252(10) Uani 1 1 d . . . . .
N19 N 0.2841(2) 0.0921(2) 0.62010(10) 0.0207(9) Uani 1 1 d . . . . .
N20 N 0.1838(2) 0.0594(2) 0.58529(11) 0.0193(10) Uani 1 1 d . . . . .
N21 N 0.0823(2) 0.0242(2) 0.61948(11) 0.0227(10) Uani 1 1 d . . . . .
N22 N 0.1447(2) 0.1630(2) 0.63937(10) 0.0219(9) Uani 1 1 d . . . . .
N23 N 0.1830(2) 0.0590(2) 0.67268(11) 0.0195(10) Uani 1 1 d . . . . .
N24 N 0.2146(2) -0.0466(2) 0.63887(11) 0.0233(10) Uani 1 1 d . . . . .
O1 O 1.2390(2) 0.6314(2) 0.46751(10) 0.0319(9) Uani 1 1 d . . . . .
O2 O 0.6765(2) 0.7169(3) 0.47806(11) 0.0437(12) Uani 1 1 d . . . . .
O3 O 0.9249(2) 0.9607(2) 0.28887(9) 0.0348(10) Uani 1 1 d . . . . .
O4 O 0.9924(2) 0.3986(2) 0.29416(9) 0.0306(9) Uani 1 1 d . . . . .
O5 O 0.5654(2) 0.9800(2) 0.46618(11) 0.0425(11) Uani 1 1 d . . . . .
O6 O 0.3103(2) 0.3750(2) 0.44694(10) 0.0423(11) Uani 1 1 d . . . . .
O7 O 0.1546(2) 0.7960(2) 0.31809(10) 0.0348(10) Uani 1 1 d . . . . .
O8 O 0.7509(3) 0.5485(3) 0.30144(12) 0.0544(14) Uani 1 1 d . . . . .
O9 O 0.7230(2) 0.2250(3) 0.47069(11) 0.0477(12) Uani 1 1 d . . . . .
O10 O 0.1614(2) 0.1604(2) 0.47204(9) 0.0352(10) Uani 1 1 d . . . . .
O11 O 0.4850(3) 0.4478(3) 0.28751(11) 0.0515(13) Uani 1 1 d . . . . .
O12 O 0.4088(2) -0.1205(2) 0.29458(10) 0.0360(10) Uani 1 1 d . . . . .
O13 O 0.4896(2) 0.1725(2) 0.70214(11) 0.0414(11) Uani 1 1 d . . . . .
O14 O -0.1210(2) -0.0804(3) 0.69663(10) 0.0402(11) Uani 1 1 d . . . . .
O15 O 0.0343(2) 0.3670(2) 0.56402(9) 0.0358(10) Uani 1 1 d . . . . .
O16 O 0.2867(2) -0.2540(2) 0.55612(10) 0.0363(10) Uani 1 1 d . . . . .
O17 O 0.5693(2) 0.8391(2) 0.55173(12) 0.0438(11) Uani 1 1 d . . . . .
O18 O 0.4898(3) 0.8011(2) 0.58885(10) 0.0436(11) Uani 1 1 d . . . . .
O19 O 0.5459(2) 0.7206(2) 0.55670(10) 0.0343(10) Uani 1 1 d . . . . .
O20 O 0.4625(3) 0.7956(3) 0.53625(12) 0.0521(14) Uani 1 1 d . . . . .
O21 O 0.5717(3) 0.4967(2) 0.46526(11) 0.0440(12) Uani 1 1 d . . . . .
O22 O 0.5960(4) 0.4273(3) 0.42280(12) 0.085(2) Uani 1 1 d . . . . .
O23 O 0.5608(4) 0.3776(3) 0.46745(15) 0.087(2) Uani 1 1 d . . . . .
O24 O 0.6684(3) 0.4289(5) 0.4646(2) 0.135(4) Uani 1 1 d . . . . .
O25 O 0.3877(2) 0.3021(3) 0.53801(11) 0.0441(12) Uani 1 1 d . . . . .
O26 O 0.2738(3) 0.3376(3) 0.54687(12) 0.0589(15) Uani 1 1 d . . . . .
O27 O 0.3047(3) 0.2208(3) 0.55114(13) 0.0551(14) Uani 1 1 d . . . . .
O28 O 0.3429(3) 0.3005(3) 0.58808(10) 0.0504(13) Uani 1 1 d . . . . .
O29 O 0.0181(2) 0.1911(3) 0.71131(11) 0.0443(12) Uani 1 1 d . . . . .
O30 O -0.0926(2) 0.1490(2) 0.72225(11) 0.0439(12) Uani 1 1 d . . . . .
O31 O -0.0725(2) 0.2123(3) 0.67690(10) 0.0443(12) Uani 1 1 d . . . . .
O32 O -0.0704(2) 0.2681(2) 0.72490(10) 0.0383(11) Uani 1 1 d . . . . .
O33 O 0.4710(2) -0.0607(3) 0.71574(11) 0.0438(12) Uani 1 1 d . . . . .
O34 O 0.3518(2) -0.0749(2) 0.70828(11) 0.0425(11) Uani 1 1 d . . . . .
O35 O 0.4297(3) -0.1287(3) 0.67492(10) 0.0514(13) Uani 1 1 d . . . . .
O36 O 0.4192(3) -0.1669(2) 0.72588(10) 0.0418(11) Uani 1 1 d . . . . .
O37 O -0.0846(3) -0.2264(3) 0.72990(12) 0.0606(16) Uani 1 1 d . . . . .
O38 O -0.0726(3) -0.2586(3) 0.67776(11) 0.0514(13) Uani 1 1 d . . . . .
O39 O -0.1529(3) -0.3142(3) 0.70926(12) 0.0516(13) Uani 1 1 d . . . . .
O40 O -0.0352(3) -0.3320(3) 0.71726(11) 0.0514(13) Uani 1 1 d . . . . .
O41 O -0.0907(3) 0.2686(3) 0.55170(15) 0.0698(17) Uani 1 1 d . . . . .
O42 O -0.1435(4) 0.3736(3) 0.54482(19) 0.092(2) Uani 1 1 d . . . . .
O43 O -0.2086(3) 0.2698(4) 0.54618(14) 0.080(2) Uani 1 1 d . . . . .
O44 O -0.1574(4) 0.3112(4) 0.59053(13) 0.085(2) Uani 1 1 d . . . . .
O45 O 0.0368(3) -0.1141(2) 0.55297(11) 0.0431(11) Uani 1 1 d . . . . .
O46 O -0.0549(2) -0.1880(3) 0.54002(12) 0.0529(14) Uani 1 1 d . . . . .
O47 O 0.0027(3) -0.2014(3) 0.58708(10) 0.0525(14) Uani 1 1 d . . . . .
O48 O 0.0581(2) -0.2308(2) 0.54092(11) 0.0402(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.7(5) . . ?
C6 C1 N1 122.2(5) . . ?
C2 C1 N1 117.9(5) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
O1 C4 C5 123.9(5) . . ?
O1 C4 C3 115.1(5) . . ?
C5 C4 C3 121.0(6) . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.0(5) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 116.1(5) . . ?
N1 C8 H8 122.0 . . ?
C9 C8 H8 122.0 . . ?
N2 C9 C10 120.2(5) . . ?
N2 C9 C8 111.6(5) . . ?
C10 C9 C8 128.0(5) . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N2 C13 C12 120.3(5) . . ?
N2 C13 C14 112.0(5) . . ?
C12 C13 C14 127.8(5) . . ?
N3 C14 C13 115.9(5) . . ?
N3 C14 H14 122.1 . . ?
C13 C14 H14 122.1 . . ?
C16 C15 C20 120.2(5) . . ?
C16 C15 N3 118.2(5) . . ?
C20 C15 N3 121.3(5) . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
O2 C18 C19 123.8(6) . . ?
O2 C18 C17 116.2(5) . . ?
C19 C18 C17 119.9(5) . . ?
C18 C19 C20 119.2(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 120.3(5) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.3(5) . . ?
C23 C22 N4 116.3(5) . . ?
C27 C22 N4 123.0(5) . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
O3 C25 C24 123.8(5) . . ?
O3 C25 C26 115.5(5) . . ?
C24 C25 C26 120.7(5) . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C22 C27 C26 119.1(5) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C30 114.4(5) . . ?
N4 C29 H29 122.8 . . ?
C30 C29 H29 122.8 . . ?
N5 C30 C31 120.6(5) . . ?
N5 C30 C29 112.5(5) . . ?
C31 C30 C29 126.7(5) . . ?
C32 C31 C30 118.5(6) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 118.8(6) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
N5 C34 C33 120.6(5) . . ?
N5 C34 C35 112.1(5) . . ?
C33 C34 C35 127.2(5) . . ?
N6 C35 C34 115.4(5) . . ?
N6 C35 H35 122.3 . . ?
C34 C35 H35 122.3 . . ?
C41 C36 C37 120.1(5) . . ?
C41 C36 N6 118.7(5) . . ?
C37 C36 N6 121.0(5) . . ?
C38 C37 C36 119.7(5) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 120.1(5) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
O4 C39 C38 124.3(5) . . ?
O4 C39 C40 115.6(5) . . ?
C38 C39 C40 120.0(5) . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C36 120.1(5) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 118.9(5) . . ?
C48 C43 N7 118.7(5) . . ?
C44 C43 N7 122.4(5) . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
O5 C46 C47 124.6(6) . . ?
O5 C46 C45 116.2(5) . . ?
C47 C46 C45 119.1(6) . . ?
C48 C47 C46 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 121.1(5) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
O5 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 C51 118.1(5) . . ?
N7 C50 H50 121.0 . . ?
C51 C50 H50 121.0 . . ?
N8 C51 C52 121.2(5) . . ?
N8 C51 C50 113.9(5) . . ?
C52 C51 C50 124.9(5) . . ?
C53 C52 C51 119.1(6) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 119.2(6) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C55 C54 C53 119.0(6) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
N8 C55 C54 122.2(6) . . ?
N8 C55 C56 112.5(5) . . ?
C54 C55 C56 125.3(6) . . ?
N9 C56 C55 116.7(5) . . ?
N9 C56 H56 121.6 . . ?
C55 C56 H56 121.6 . . ?
C62 C57 C58 120.0(6) . . ?
C62 C57 N9 121.4(5) . . ?
C58 C57 N9 118.5(5) . . ?
C59 C58 C57 120.7(5) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 120.0(6) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
O6 C60 C61 116.6(5) . . ?
O6 C60 C59 124.0(6) . . ?
C61 C60 C59 119.4(6) . . ?
C60 C61 C62 121.3(6) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C57 C62 C61 118.6(6) . . ?
C57 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
O6 C63 H63A 109.5 . . ?
O6 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O6 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 118.9(5) . . ?
C65 C64 N10 119.5(5) . . ?
C69 C64 N10 121.6(5) . . ?
C66 C65 C64 121.1(5) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C67 C66 C65 119.5(5) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
O7 C67 C66 124.3(5) . . ?
O7 C67 C68 115.0(5) . . ?
C66 C67 C68 120.6(5) . . ?
C69 C68 C67 119.0(5) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C64 120.9(5) . . ?
C68 C69 H69 119.6 . . ?
C64 C69 H69 119.6 . . ?
O7 C70 H70A 109.5 . . ?
O7 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O7 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N10 C71 C72 117.2(5) . . ?
N10 C71 H71 121.4 . . ?
C72 C71 H71 121.4 . . ?
N11 C72 C73 121.6(5) . . ?
N11 C72 C71 111.9(5) . . ?
C73 C72 C71 126.4(5) . . ?
C74 C73 C72 117.9(6) . . ?
C74 C73 H73 121.1 . . ?
C72 C73 H73 121.1 . . ?
C75 C74 C73 120.3(6) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 119.2(6) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
N11 C76 C75 120.1(6) . . ?
N11 C76 C77 113.0(5) . . ?
C75 C76 C77 126.9(5) . . ?
N12 C77 C76 117.1(5) . . ?
N12 C77 H77 121.4 . . ?
C76 C77 H77 121.4 . . ?
C79 C78 C83 118.2(6) . . ?
C79 C78 N12 119.6(5) . . ?
C83 C78 N12 122.2(5) . . ?
C80 C79 C78 122.2(6) . . ?
C80 C79 H79 118.9 . . ?
C78 C79 H79 118.9 . . ?
C79 C80 C81 118.7(6) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 H80 120.6 . . ?
C82 C81 O8 117.8(6) . . ?
C82 C81 C80 119.6(6) . . ?
O8 C81 C80 122.6(6) . . ?
C81 C82 C83 121.4(6) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C82 C83 C78 119.9(6) . . ?
C82 C83 H83 120.0 . . ?
C78 C83 H83 120.0 . . ?
O8 C84 H84A 109.5 . . ?
O8 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O8 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 119.2(6) . . ?
C86 C85 N13 122.0(5) . . ?
C90 C85 N13 118.7(5) . . ?
C87 C86 C85 120.8(6) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C86 C87 C88 120.1(6) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
O9 C88 C89 115.8(6) . . ?
O9 C88 C87 124.7(6) . . ?
C89 C88 C87 119.5(6) . . ?
C90 C89 C88 119.4(6) . . ?
C90 C89 H89 120.3 . . ?
C88 C89 H89 120.3 . . ?
C89 C90 C85 120.8(6) . . ?
C89 C90 H90 119.6 . . ?
C85 C90 H90 119.6 . . ?
O9 C91 H91A 109.5 . . ?
O9 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O9 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N13 C92 C93 115.2(5) . . ?
N13 C92 H92 122.4 . . ?
C93 C92 H92 122.4 . . ?
N14 C93 C94 122.0(5) . . ?
N14 C93 C92 110.9(5) . . ?
C94 C93 C92 127.0(5) . . ?
C93 C94 C95 117.6(6) . . ?
C93 C94 H94 121.2 . . ?
C95 C94 H94 121.2 . . ?
C94 C95 C96 120.9(6) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C97 C96 C95 118.7(6) . . ?
C97 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
N14 C97 C96 120.1(5) . . ?
N14 C97 C98 112.2(5) . . ?
C96 C97 C98 127.6(5) . . ?
N15 C98 C97 114.5(5) . . ?
N15 C98 H98 122.8 . . ?
C97 C98 H98 122.8 . . ?
C104 C99 C100 119.0(5) . . ?
C104 C99 N15 117.1(5) . . ?
C100 C99 N15 123.8(5) . . ?
C101 C100 C99 119.8(5) . . ?
C101 C100 H100 120.1 . . ?
C99 C100 H100 120.1 . . ?
C100 C101 C102 120.6(6) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
O10 C102 C103 122.9(5) . . ?
O10 C102 C101 117.1(5) . . ?
C103 C102 C101 120.0(5) . . ?
C104 C103 C102 118.9(5) . . ?
C104 C103 H103 120.5 . . ?
C102 C103 H103 120.5 . . ?
C103 C104 C99 121.5(5) . . ?
C103 C104 H104 119.2 . . ?
C99 C104 H104 119.2 . . ?
O10 C105 H10A 109.5 . . ?
O10 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
O10 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C107 C106 C111 119.9(5) . . ?
C107 C106 N16 118.4(5) . . ?
C111 C106 N16 121.6(5) . . ?
C108 C107 C106 120.2(6) . . ?
C108 C107 H107 119.9 . . ?
C106 C107 H107 119.9 . . ?
C107 C108 C109 120.6(6) . . ?
C107 C108 H108 119.7 . . ?
C109 C108 H108 119.7 . . ?
O11 C109 C108 116.7(6) . . ?
O11 C109 C110 123.0(6) . . ?
C108 C109 C110 120.2(6) . . ?
C109 C110 C111 119.3(6) . . ?
C109 C110 H110 120.3 . . ?
C111 C110 H110 120.3 . . ?
C106 C111 C110 119.7(6) . . ?
C106 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
O11 C112 H11A 109.5 . . ?
O11 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
O11 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
N16 C113 C114 115.3(5) . . ?
N16 C113 H113 122.4 . . ?
C114 C113 H113 122.4 . . ?
N17 C114 C115 120.4(6) . . ?
N17 C114 C113 112.3(5) . . ?
C115 C114 C113 127.2(6) . . ?
C114 C115 C116 118.5(6) . . ?
C114 C115 H115 120.7 . . ?
C116 C115 H115 120.7 . . ?
C117 C116 C115 120.2(6) . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C116 C117 C118 119.4(6) . . ?
C116 C117 H117 120.3 . . ?
C118 C117 H117 120.3 . . ?
N17 C118 C117 119.8(6) . . ?
N17 C118 C119 112.3(5) . . ?
C117 C118 C119 127.9(5) . . ?
N18 C119 C118 115.7(5) . . ?
N18 C119 H119 122.1 . . ?
C118 C119 H119 122.1 . . ?
C121 C120 N18 122.8(5) . . ?
C121 C120 C125 118.8(5) . . ?
N18 C120 C125 117.9(5) . . ?
C120 C121 C122 121.5(5) . . ?
C120 C121 H121 119.3 . . ?
C122 C121 H121 119.3 . . ?
C123 C122 C121 119.4(5) . . ?
C123 C122 H122 120.3 . . ?
C121 C122 H122 120.3 . . ?
O12 C123 C122 124.3(5) . . ?
O12 C123 C124 115.5(5) . . ?
C122 C123 C124 120.2(6) . . ?
C125 C124 C123 120.3(5) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C124 C125 C120 119.8(5) . . ?
C124 C125 H125 120.1 . . ?
C120 C125 H125 120.1 . . ?
O12 C126 H12A 109.5 . . ?
O12 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
O12 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C128 C127 C132 119.2(5) . . ?
C128 C127 N19 119.3(5) . . ?
C132 C127 N19 121.5(5) . . ?
C127 C128 C129 121.1(5) . . ?
C127 C128 H128 119.5 . . ?
C129 C128 H128 119.5 . . ?
C130 C129 C128 118.8(5) . . ?
C130 C129 H129 120.6 . . ?
C128 C129 H129 120.6 . . ?
C131 C130 C129 121.1(5) . . ?
C131 C130 O13 116.3(5) . . ?
C129 C130 O13 122.6(5) . . ?
C130 C131 C132 119.7(6) . . ?
C130 C131 H131 120.2 . . ?
C132 C131 H131 120.2 . . ?
C131 C132 C127 120.1(5) . . ?
C131 C132 H132 119.9 . . ?
C127 C132 H132 119.9 . . ?
O13 C133 H13A 109.5 . . ?
O13 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
O13 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
N19 C134 C135 116.7(5) . . ?
N19 C134 H134 121.7 . . ?
C135 C134 H134 121.7 . . ?
N20 C135 C136 121.3(5) . . ?
N20 C135 C134 111.8(5) . . ?
C136 C135 C134 126.8(5) . . ?
C137 C136 C135 118.9(6) . . ?
C137 C136 H136 120.5 . . ?
C135 C136 H136 120.5 . . ?
C138 C137 C136 119.6(5) . . ?
C138 C137 H137 120.2 . . ?
C136 C137 H137 120.2 . . ?
C137 C138 C139 119.5(5) . . ?
C137 C138 H138 120.2 . . ?
C139 C138 H138 120.2 . . ?
N20 C139 C138 120.0(5) . . ?
N20 C139 C140 112.6(5) . . ?
C138 C139 C140 127.1(5) . . ?
N21 C140 C139 117.1(5) . . ?
N21 C140 H140 121.5 . . ?
C139 C140 H140 121.5 . . ?
C146 C141 C142 119.7(5) . . ?
C146 C141 N21 120.6(5) . . ?
C142 C141 N21 119.6(5) . . ?
C141 C142 C143 119.3(5) . . ?
C141 C142 H142 120.3 . . ?
C143 C142 H142 120.3 . . ?
C144 C143 C142 119.9(6) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
O14 C144 C145 124.1(6) . . ?
O14 C144 C143 115.5(5) . . ?
C145 C144 C143 120.4(6) . . ?
C144 C145 C146 119.5(5) . . ?
C144 C145 H145 120.2 . . ?
C146 C145 H145 120.2 . . ?
C141 C146 C145 121.0(5) . . ?
C141 C146 H146 119.5 . . ?
C145 C146 H146 119.5 . . ?
O14 C147 H14A 109.5 . . ?
O14 C147 H14B 109.5 . . ?
H14A C147 H14B 109.5 . . ?
O14 C147 H14C 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C153 C148 C149 118.8(5) . . ?
C153 C148 N22 119.4(5) . . ?
C149 C148 N22 121.8(5) . . ?
C150 C149 C148 120.7(5) . . ?
C150 C149 H149 119.7 . . ?
C148 C149 H149 119.7 . . ?
C149 C150 C151 120.4(5) . . ?
C149 C150 H150 119.8 . . ?
C151 C150 H150 119.8 . . ?
O15 C151 C152 124.3(5) . . ?
O15 C151 C150 116.0(5) . . ?
C152 C151 C150 119.6(5) . . ?
C151 C152 C153 119.9(5) . . ?
C151 C152 H152 120.1 . . ?
C153 C152 H152 120.1 . . ?
C148 C153 C152 120.7(5) . . ?
C148 C153 H153 119.7 . . ?
C152 C153 H153 119.7 . . ?
O15 C154 H15A 109.5 . . ?
O15 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
O15 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
N22 C155 C156 118.1(5) . . ?
N22 C155 H155 121.0 . . ?
C156 C155 H155 121.0 . . ?
N23 C156 C157 121.4(5) . . ?
N23 C156 C155 113.5(5) . . ?
C157 C156 C155 125.0(5) . . ?
C158 C157 C156 118.8(6) . . ?
C158 C157 H157 120.6 . . ?
C156 C157 H157 120.6 . . ?
C157 C158 C159 119.6(6) . . ?
C157 C158 H158 120.2 . . ?
C159 C158 H158 120.2 . . ?
C160 C159 C158 119.3(6) . . ?
C160 C159 H159 120.3 . . ?
C158 C159 H159 120.3 . . ?
N23 C160 C159 121.1(5) . . ?
N23 C160 C161 113.0(5) . . ?
C159 C160 C161 125.9(5) . . ?
N24 C161 C160 117.8(5) . . ?
N24 C161 H161 121.1 . . ?
C160 C161 H161 121.1 . . ?
C163 C162 C167 119.6(5) . . ?
C163 C162 N24 117.6(5) . . ?
C167 C162 N24 122.8(5) . . ?
C164 C163 C162 121.1(5) . . ?
C164 C163 H163 119.5 . . ?
C162 C163 H163 119.5 . . ?
C163 C164 C165 119.6(5) . . ?
C163 C164 H164 120.2 . . ?
C165 C164 H164 120.2 . . ?
O16 C165 C164 124.0(6) . . ?
O16 C165 C166 116.3(5) . . ?
C164 C165 C166 119.7(5) . . ?
C167 C166 C165 120.0(5) . . ?
C167 C166 H166 120.0 . . ?
C165 C166 H166 120.0 . . ?
C166 C167 C162 120.0(5) . . ?
C166 C167 H167 120.0 . . ?
C162 C167 H167 120.0 . . ?
O16 C168 H16A 109.5 . . ?
O16 C168 H16B 109.5 . . ?
H16A C168 H16B 109.5 . . ?
O16 C168 H16C 109.5 . . ?
H16A C168 H16C 109.5 . . ?
H16B C168 H16C 109.5 . . ?
O20 Cl1 O17 109.3(3) . . ?
O20 Cl1 O18 110.5(3) . . ?
O17 Cl1 O18 109.5(3) . . ?
O20 Cl1 O19 109.4(3) . . ?
O17 Cl1 O19 108.8(3) . . ?
O18 Cl1 O19 109.3(3) . . ?
O24 Cl2 O22 110.4(6) . . ?
O24 Cl2 O23 110.9(6) . . ?
O22 Cl2 O23 106.9(4) . . ?
O24 Cl2 O21 108.8(4) . . ?
O22 Cl2 O21 110.7(4) . . ?
O23 Cl2 O21 109.1(4) . . ?
O25 Cl3 O26 109.9(3) . . ?
O25 Cl3 O27 108.6(3) . . ?
O26 Cl3 O27 109.5(4) . . ?
O25 Cl3 O28 110.0(3) . . ?
O26 Cl3 O28 109.5(3) . . ?
O27 Cl3 O28 109.4(3) . . ?
O32 Cl4 O29 109.4(3) . . ?
O32 Cl4 O30 109.5(3) . . ?
O29 Cl4 O30 109.0(3) . . ?
O32 Cl4 O31 109.8(3) . . ?
O29 Cl4 O31 109.0(3) . . ?
O30 Cl4 O31 110.1(3) . . ?
O36 Cl5 O35 110.3(3) . . ?
O36 Cl5 O34 109.2(3) . . ?
O35 Cl5 O34 109.4(3) . . ?
O36 Cl5 O33 108.4(3) . . ?
O35 Cl5 O33 110.1(3) . . ?
O34 Cl5 O33 109.4(3) . . ?
O37 Cl6 O39 109.7(3) . . ?
O37 Cl6 O40 108.9(3) . . ?
O39 Cl6 O40 108.5(3) . . ?
O37 Cl6 O38 111.8(4) . . ?
O39 Cl6 O38 108.7(3) . . ?
O40 Cl6 O38 109.2(3) . . ?
O41 Cl7 O44 107.6(5) . . ?
O41 Cl7 O42 108.1(4) . . ?
O44 Cl7 O42 111.3(5) . . ?
O41 Cl7 O43 108.0(4) . . ?
O44 Cl7 O43 109.0(4) . . ?
O42 Cl7 O43 112.7(4) . . ?
O46 Cl8 O47 110.6(3) . . ?
O46 Cl8 O48 109.1(3) . . ?
O47 Cl8 O48 109.8(3) . . ?
O46 Cl8 O45 109.4(3) . . ?
O47 Cl8 O45 109.1(3) . . ?
O48 Cl8 O45 109.0(3) . . ?
N2 Co1 N5 177.45(18) . . ?
N2 Co1 N3 79.22(19) . . ?
N5 Co1 N3 100.01(18) . . ?
N2 Co1 N4 98.92(19) . . ?
N5 Co1 N4 78.56(18) . . ?
N3 Co1 N4 84.47(18) . . ?
N2 Co1 N1 79.38(19) . . ?
N5 Co1 N1 101.40(18) . . ?
N3 Co1 N1 158.59(19) . . ?
N4 Co1 N1 99.23(18) . . ?
N2 Co1 N6 103.34(19) . . ?
N5 Co1 N6 79.19(18) . . ?
N3 Co1 N6 100.93(18) . . ?
N4 Co1 N6 157.70(19) . . ?
N1 Co1 N6 83.67(18) . . ?
N11 Co2 N8 176.54(18) . . ?
N11 Co2 N10 78.61(18) . . ?
N8 Co2 N10 104.29(18) . . ?
N11 Co2 N12 78.97(19) . . ?
N8 Co2 N12 98.19(19) . . ?
N10 Co2 N12 157.48(18) . . ?
N11 Co2 N9 103.66(18) . . ?
N8 Co2 N9 78.28(19) . . ?
N10 Co2 N9 91.61(18) . . ?
N12 Co2 N9 91.53(18) . . ?
N11 Co2 N7 100.10(18) . . ?
N8 Co2 N7 78.03(19) . . ?
N10 Co2 N7 92.48(17) . . ?
N12 Co2 N7 93.57(17) . . ?
N9 Co2 N7 156.24(18) . . ?
N14 Co3 N17 178.42(19) . . ?
N14 Co3 N13 79.23(18) . . ?
N17 Co3 N13 102.10(18) . . ?
N14 Co3 N15 79.01(19) . . ?
N17 Co3 N15 99.66(19) . . ?
N13 Co3 N15 158.23(19) . . ?
N14 Co3 N18 99.87(19) . . ?
N17 Co3 N18 79.09(19) . . ?
N13 Co3 N18 100.22(17) . . ?
N15 Co3 N18 84.21(18) . . ?
N14 Co3 N16 102.13(19) . . ?
N17 Co3 N16 78.92(19) . . ?
N13 Co3 N16 84.06(17) . . ?
N15 Co3 N16 99.84(18) . . ?
N18 Co3 N16 158.00(19) . . ?
N20 Co4 N23 178.48(18) . . ?
N20 Co4 N21 79.77(19) . . ?
N23 Co4 N21 101.49(18) . . ?
N20 Co4 N19 78.81(18) . . ?
N23 Co4 N19 99.91(17) . . ?
N21 Co4 N19 158.52(18) . . ?
N20 Co4 N22 102.68(18) . . ?
N23 Co4 N22 78.19(18) . . ?
N21 Co4 N22 91.93(17) . . ?
N19 Co4 N22 94.29(17) . . ?
N20 Co4 N24 101.28(18) . . ?
N23 Co4 N24 77.91(18) . . ?
N21 Co4 N24 89.83(17) . . ?
N19 Co4 N24 92.78(17) . . ?
N22 Co4 N24 155.91(18) . . ?
C8 N1 C1 121.9(5) . . ?
C8 N1 Co1 111.4(4) . . ?
C1 N1 Co1 124.4(4) . . ?
C13 N2 C9 121.3(5) . . ?
C13 N2 Co1 118.8(4) . . ?
C9 N2 Co1 119.6(4) . . ?
C14 N3 C15 123.6(5) . . ?
C14 N3 Co1 111.4(4) . . ?
C15 N3 Co1 122.4(4) . . ?
C29 N4 C22 124.0(5) . . ?
C29 N4 Co1 112.4(4) . . ?
C22 N4 Co1 121.7(3) . . ?
C30 N5 C34 121.4(5) . . ?
C30 N5 Co1 119.4(4) . . ?
C34 N5 Co1 119.2(4) . . ?
C35 N6 C36 121.7(5) . . ?
C35 N6 Co1 111.9(4) . . ?
C36 N6 Co1 123.6(4) . . ?
C50 N7 C43 120.0(5) . . ?
C50 N7 Co2 109.8(4) . . ?
C43 N7 Co2 129.8(4) . . ?
C55 N8 C51 119.2(5) . . ?
C55 N8 Co2 120.6(4) . . ?
C51 N8 Co2 119.7(4) . . ?
C56 N9 C57 119.2(5) . . ?
C56 N9 Co2 111.6(4) . . ?
C57 N9 Co2 128.4(4) . . ?
C71 N10 C64 118.8(5) . . ?
C71 N10 Co2 111.9(4) . . ?
C64 N10 Co2 128.8(4) . . ?
C72 N11 C76 120.8(5) . . ?
C72 N11 Co2 120.1(4) . . ?
C76 N11 Co2 119.1(4) . . ?
C77 N12 C78 120.0(5) . . ?
C77 N12 Co2 111.7(4) . . ?
C78 N12 Co2 127.7(4) . . ?
C92 N13 C85 122.5(5) . . ?
C92 N13 Co3 112.2(4) . . ?
C85 N13 Co3 122.9(3) . . ?
C93 N14 C97 120.4(5) . . ?
C93 N14 Co3 120.4(4) . . ?
C97 N14 Co3 119.0(4) . . ?
C98 N15 C99 123.8(5) . . ?
C98 N15 Co3 112.7(4) . . ?
C99 N15 Co3 121.8(4) . . ?
C113 N16 C106 122.3(5) . . ?
C113 N16 Co3 112.1(4) . . ?
C106 N16 Co3 123.6(4) . . ?
C114 N17 C118 121.6(5) . . ?
C114 N17 Co3 119.5(4) . . ?
C118 N17 Co3 118.9(4) . . ?
C119 N18 C120 122.4(5) . . ?
C119 N18 Co3 111.9(4) . . ?
C120 N18 Co3 123.5(4) . . ?
C134 N19 C127 118.5(5) . . ?
C134 N19 Co4 112.1(4) . . ?
C127 N19 Co4 129.2(3) . . ?
C135 N20 C139 120.6(5) . . ?
C135 N20 Co4 120.4(4) . . ?
C139 N20 Co4 118.8(4) . . ?
C140 N21 C141 118.4(5) . . ?
C140 N21 Co4 111.7(4) . . ?
C141 N21 Co4 129.1(3) . . ?
C155 N22 C148 119.0(5) . . ?
C155 N22 Co4 110.3(4) . . ?
C148 N22 Co4 130.3(3) . . ?
C156 N23 C160 119.7(5) . . ?
C156 N23 Co4 119.9(4) . . ?
C160 N23 Co4 120.4(4) . . ?
C161 N24 C162 120.0(5) . . ?
C161 N24 Co4 110.7(4) . . ?
C162 N24 Co4 128.9(3) . . ?
C4 O1 C7 117.2(5) . . ?
C18 O2 C21 116.9(5) . . ?
C25 O3 C28 116.4(5) . . ?
C39 O4 C42 115.3(5) . . ?
C46 O5 C49 116.9(5) . . ?
C60 O6 C63 117.9(5) . . ?
C67 O7 C70 116.8(5) . . ?
C81 O8 C84 118.1(6) . . ?
C88 O9 C91 116.5(6) . . ?
C102 O10 C105 117.5(5) . . ?
C109 O11 C112 117.9(6) . . ?
C123 O12 C126 116.3(5) . . ?
C130 O13 C133 117.0(5) . . ?
C144 O14 C147 117.4(5) . . ?
C151 O15 C154 116.8(5) . . ?
C165 O16 C168 117.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.381(8) . ?
C1 C2 1.394(7) . ?
C1 N1 1.422(7) . ?
C2 C3 1.386(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(8) . ?
C3 H3 0.9300 . ?
C4 O1 1.379(7) . ?
C4 C5 1.376(8) . ?
C5 C6 1.395(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.436(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.288(7) . ?
C8 C9 1.459(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.352(7) . ?
C9 C10 1.396(8) . ?
C10 C11 1.372(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(8) . ?
C12 H12 0.9300 . ?
C13 N2 1.351(7) . ?
C13 C14 1.451(8) . ?
C14 N3 1.290(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(8) . ?
C15 C20 1.383(8) . ?
C15 N3 1.420(7) . ?
C16 C17 1.375(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(9) . ?
C17 H17 0.9300 . ?
C18 O2 1.365(7) . ?
C18 C19 1.392(9) . ?
C19 C20 1.389(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O2 1.437(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.379(8) . ?
C22 C27 1.383(8) . ?
C22 N4 1.436(7) . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(8) . ?
C24 H24 0.9300 . ?
C25 O3 1.380(7) . ?
C25 C26 1.386(8) . ?
C26 C27 1.393(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O3 1.441(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N4 1.284(7) . ?
C29 C30 1.458(8) . ?
C29 H29 0.9300 . ?
C30 N5 1.336(7) . ?
C30 C31 1.394(8) . ?
C31 C32 1.396(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(8) . ?
C33 H33 0.9300 . ?
C34 N5 1.350(7) . ?
C34 C35 1.466(7) . ?
C35 N6 1.288(7) . ?
C35 H35 0.9300 . ?
C36 C41 1.387(7) . ?
C36 C37 1.395(8) . ?
C36 N6 1.422(7) . ?
C37 C38 1.392(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.381(8) . ?
C38 H38 0.9300 . ?
C39 O4 1.373(6) . ?
C39 C40 1.402(8) . ?
C40 C41 1.383(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O4 1.445(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.392(8) . ?
C43 C44 1.385(8) . ?
C43 N7 1.426(7) . ?
C44 C45 1.391(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.398(9) . ?
C45 H45 0.9300 . ?
C46 O5 1.365(7) . ?
C46 C47 1.383(8) . ?
C47 C48 1.372(8) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 O5 1.432(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N7 1.286(7) . ?
C50 C51 1.446(8) . ?
C50 H50 0.9300 . ?
C51 N8 1.351(7) . ?
C51 C52 1.389(8) . ?
C52 C53 1.396(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.376(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.384(8) . ?
C54 H54 0.9300 . ?
C55 N8 1.346(7) . ?
C55 C56 1.465(8) . ?
C56 N9 1.302(7) . ?
C56 H56 0.9300 . ?
C57 C62 1.397(8) . ?
C57 C58 1.395(8) . ?
C57 N9 1.414(7) . ?
C58 C59 1.376(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.392(8) . ?
C59 H59 0.9300 . ?
C60 O6 1.359(7) . ?
C60 C61 1.387(8) . ?
C61 C62 1.392(9) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 O6 1.428(7) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.388(7) . ?
C64 C69 1.394(8) . ?
C64 N10 1.427(7) . ?
C65 C66 1.381(8) . ?
C65 H65 0.9300 . ?
C66 C67 1.380(8) . ?
C66 H66 0.9300 . ?
C67 O7 1.373(7) . ?
C67 C68 1.401(8) . ?
C68 C69 1.382(8) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 O7 1.425(7) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 N10 1.284(7) . ?
C71 C72 1.459(7) . ?
C71 H71 0.9300 . ?
C72 N11 1.337(7) . ?
C72 C73 1.397(8) . ?
C73 C74 1.387(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.375(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.401(8) . ?
C75 H75 0.9300 . ?
C76 N11 1.345(7) . ?
C76 C77 1.446(8) . ?
C77 N12 1.285(7) . ?
C77 H77 0.9300 . ?
C78 C79 1.388(8) . ?
C78 C83 1.402(8) . ?
C78 N12 1.426(7) . ?
C79 C80 1.375(9) . ?
C79 H79 0.9300 . ?
C80 C81 1.400(9) . ?
C80 H80 0.9300 . ?
C81 C82 1.378(9) . ?
C81 O8 1.374(8) . ?
C82 C83 1.370(10) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 O8 1.423(9) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.389(8) . ?
C85 C90 1.388(8) . ?
C85 N13 1.427(7) . ?
C86 C87 1.369(9) . ?
C86 H86 0.9300 . ?
C87 C88 1.396(9) . ?
C87 H87 0.9300 . ?
C88 O9 1.360(7) . ?
C88 C89 1.403(9) . ?
C89 C90 1.381(9) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 O9 1.450(9) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 N13 1.286(7) . ?
C92 C93 1.478(8) . ?
C92 H92 0.9300 . ?
C93 N14 1.345(7) . ?
C93 C94 1.382(8) . ?
C94 C95 1.382(9) . ?
C94 H94 0.9300 . ?
C95 C96 1.386(9) . ?
C95 H95 0.9300 . ?
C96 C97 1.393(8) . ?
C96 H96 0.9300 . ?
C97 N14 1.354(7) . ?
C97 C98 1.465(8) . ?
C98 N15 1.289(7) . ?
C98 H98 0.9300 . ?
C99 C104 1.386(8) . ?
C99 C100 1.394(8) . ?
C99 N15 1.417(7) . ?
C100 C101 1.377(8) . ?
C100 H100 0.9300 . ?
C101 C102 1.390(8) . ?
C101 H101 0.9300 . ?
C102 O10 1.364(7) . ?
C102 C103 1.386(8) . ?
C103 C104 1.382(8) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 O10 1.433(7) . ?
C105 H10A 0.9600 . ?
C105 H10B 0.9600 . ?
C105 H10C 0.9600 . ?
C106 C107 1.385(8) . ?
C106 C111 1.388(8) . ?
C106 N16 1.428(7) . ?
C107 C108 1.369(9) . ?
C107 H107 0.9300 . ?
C108 C109 1.377(10) . ?
C108 H108 0.9300 . ?
C109 O11 1.367(7) . ?
C109 C110 1.387(9) . ?
C110 C111 1.398(9) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 O11 1.432(10) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 N16 1.281(7) . ?
C113 C114 1.467(8) . ?
C113 H113 0.9300 . ?
C114 N17 1.341(7) . ?
C114 C115 1.389(8) . ?
C115 C116 1.392(9) . ?
C115 H115 0.9300 . ?
C116 C117 1.364(9) . ?
C116 H116 0.9300 . ?
C117 C118 1.393(8) . ?
C117 H117 0.9300 . ?
C118 N17 1.347(7) . ?
C118 C119 1.454(8) . ?
C119 N18 1.290(7) . ?
C119 H119 0.9300 . ?
C120 C121 1.381(8) . ?
C120 N18 1.409(7) . ?
C120 C125 1.410(8) . ?
C121 C122 1.382(9) . ?
C121 H121 0.9300 . ?
C122 C123 1.381(8) . ?
C122 H122 0.9300 . ?
C123 O12 1.377(7) . ?
C123 C124 1.394(8) . ?
C124 C125 1.377(8) . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C126 O12 1.434(7) . ?
C126 H12A 0.9600 . ?
C126 H12B 0.9600 . ?
C126 H12C 0.9600 . ?
C127 C128 1.378(7) . ?
C127 C132 1.393(8) . ?
C127 N19 1.425(7) . ?
C128 C129 1.388(8) . ?
C128 H128 0.9300 . ?
C129 C130 1.377(8) . ?
C129 H129 0.9300 . ?
C130 C131 1.379(9) . ?
C130 O13 1.378(7) . ?
C131 C132 1.382(8) . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
C133 O13 1.394(8) . ?
C133 H13A 0.9600 . ?
C133 H13B 0.9600 . ?
C133 H13C 0.9600 . ?
C134 N19 1.289(7) . ?
C134 C135 1.464(7) . ?
C134 H134 0.9300 . ?
C135 N20 1.334(7) . ?
C135 C136 1.392(8) . ?
C136 C137 1.378(8) . ?
C136 H136 0.9300 . ?
C137 C138 1.374(9) . ?
C137 H137 0.9300 . ?
C138 C139 1.402(8) . ?
C138 H138 0.9300 . ?
C139 N20 1.348(7) . ?
C139 C140 1.446(8) . ?
C140 N21 1.295(7) . ?
C140 H140 0.9300 . ?
C141 C146 1.371(8) . ?
C141 C142 1.400(8) . ?
C141 N21 1.417(7) . ?
C142 C143 1.400(9) . ?
C142 H142 0.9300 . ?
C143 C144 1.382(9) . ?
C143 H143 0.9300 . ?
C144 O14 1.367(7) . ?
C144 C145 1.384(8) . ?
C145 C146 1.387(8) . ?
C145 H145 0.9300 . ?
C146 H146 0.9300 . ?
C147 O14 1.424(7) . ?
C147 H14A 0.9600 . ?
C147 H14B 0.9600 . ?
C147 H14C 0.9600 . ?
C148 C153 1.384(8) . ?
C148 C149 1.402(8) . ?
C148 N22 1.415(7) . ?
C149 C150 1.365(8) . ?
C149 H149 0.9300 . ?
C150 C151 1.398(8) . ?
C150 H150 0.9300 . ?
C151 O15 1.359(7) . ?
C151 C152 1.379(8) . ?
C152 C153 1.395(8) . ?
C152 H152 0.9300 . ?
C153 H153 0.9300 . ?
C154 O15 1.436(7) . ?
C154 H15A 0.9600 . ?
C154 H15B 0.9600 . ?
C154 H15C 0.9600 . ?
C155 N22 1.291(7) . ?
C155 C156 1.444(8) . ?
C155 H155 0.9300 . ?
C156 N23 1.342(7) . ?
C156 C157 1.399(8) . ?
C157 C158 1.374(9) . ?
C157 H157 0.9300 . ?
C158 C159 1.388(9) . ?
C158 H158 0.9300 . ?
C159 C160 1.381(8) . ?
C159 H159 0.9300 . ?
C160 N23 1.356(7) . ?
C160 C161 1.457(8) . ?
C161 N24 1.289(7) . ?
C161 H161 0.9300 . ?
C162 C163 1.379(8) . ?
C162 C167 1.390(7) . ?
C162 N24 1.430(7) . ?
C163 C164 1.379(8) . ?
C163 H163 0.9300 . ?
C164 C165 1.385(8) . ?
C164 H164 0.9300 . ?
C165 O16 1.369(7) . ?
C165 C166 1.403(8) . ?
C166 C167 1.377(8) . ?
C166 H166 0.9300 . ?
C167 H167 0.9300 . ?
C168 O16 1.426(8) . ?
C168 H16A 0.9600 . ?
C168 H16B 0.9600 . ?
C168 H16C 0.9600 . ?
Cl1 O20 1.422(4) . ?
Cl1 O17 1.436(5) . ?
Cl1 O18 1.442(5) . ?
Cl1 O19 1.449(4) . ?
Cl2 O24 1.386(6) . ?
Cl2 O22 1.411(5) . ?
Cl2 O23 1.419(6) . ?
Cl2 O21 1.425(5) . ?
Cl3 O25 1.421(5) . ?
Cl3 O26 1.435(5) . ?
Cl3 O27 1.434(5) . ?
Cl3 O28 1.443(5) . ?
Cl4 O32 1.435(4) . ?
Cl4 O29 1.437(4) . ?
Cl4 O30 1.437(5) . ?
Cl4 O31 1.439(4) . ?
Cl5 O36 1.431(4) . ?
Cl5 O35 1.430(5) . ?
Cl5 O34 1.434(4) . ?
Cl5 O33 1.438(5) . ?
Cl6 O37 1.418(5) . ?
Cl6 O39 1.434(5) . ?
Cl6 O40 1.435(5) . ?
Cl6 O38 1.440(5) . ?
Cl7 O41 1.410(5) . ?
Cl7 O44 1.416(5) . ?
Cl7 O42 1.422(6) . ?
Cl7 O43 1.426(5) . ?
Cl8 O46 1.427(5) . ?
Cl8 O47 1.427(4) . ?
Cl8 O48 1.443(4) . ?
Cl8 O45 1.450(4) . ?
Co1 N2 1.869(5) . ?
Co1 N5 1.875(5) . ?
Co1 N3 2.080(5) . ?
Co1 N4 2.081(5) . ?
Co1 N1 2.089(5) . ?
Co1 N6 2.090(5) . ?
Co2 N11 1.901(5) . ?
Co2 N8 1.909(5) . ?
Co2 N10 2.112(5) . ?
Co2 N12 2.116(5) . ?
Co2 N9 2.152(5) . ?
Co2 N7 2.206(5) . ?
Co3 N14 1.866(5) . ?
Co3 N17 1.882(5) . ?
Co3 N13 2.075(4) . ?
Co3 N15 2.076(5) . ?
Co3 N18 2.084(5) . ?
Co3 N16 2.094(5) . ?
Co4 N20 1.891(5) . ?
Co4 N23 1.914(5) . ?
Co4 N21 2.087(4) . ?
Co4 N19 2.103(5) . ?
Co4 N22 2.179(4) . ?
Co4 N24 2.191(4) . ?
loop_
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1 PubChem 168352273
