#------------------------------------------------------------------------------
#$Date: 2024-11-09 14:07:10 +0200 (Sat, 09 Nov 2024) $
#$Revision: 295862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/47/7704718.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_7704718
loop_
_publ_author_name
'Zhang, Qiuyue'
'Wu, Ningning'
'Xiang, Junfeng'
'Solan, Gregory A.'
'Suo, Hongyi'
'Ma, Yanping'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Bis-cycloheptyl-fused bis(imino)pyridine-cobalt catalysts for PE wax
 formation: positive effects of fluoride substitution on catalytic
 performance and thermal stability.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9425
_journal_page_last               9437
_journal_paper_doi               10.1039/d0dt01876g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C79 H57 Cl2 Co F10 N3, 0.5(C4 H10 O)'
_chemical_formula_sum            'C81 H62 Cl2 Co F10 N3 O0.5'
_chemical_formula_weight         1405.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-21 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6079(2)
_cell_length_b                   28.3387(4)
_cell_length_c                   33.8316(5)
_cell_measurement_reflns_used    25668
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      73.2370
_cell_measurement_theta_min      2.5650
_cell_volume                     14948.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  59.00   0.50    2.06    --   46.70 -38.00   0.00  118
  2  ω     39.00 119.00   0.50    2.06    --   46.70  38.00 -30.00  160
  3  ω     84.00 169.00   0.50    8.25    --  103.25  90.00-118.00  170
  4  ω    134.00 163.00   0.50    8.25    --  103.25  45.00  30.00   58
  5  ω    137.00 166.00   0.50    8.25    --  103.25  77.00  30.00   58
  6  ω     97.00 122.00   0.50    8.25    --  103.25  45.00  30.00   50
  7  ω     85.00 132.00   0.50    8.25    --  103.25  77.00  30.00   94
  8  ω     31.00 120.00   0.50    8.25    --  103.25 -61.00 120.00  178
  9  ω     54.00 115.00   0.50    8.25    --  103.25 -90.00 126.00  122
 10  ω     18.00  52.00   0.50    2.06    --   46.70 -90.00 126.00   68
 11  ω    -22.00  13.00   0.50    2.06    --   46.70 -90.00 126.00   70
 12  ω    -73.00  26.00   0.50    2.06    --  -46.70  90.00-118.00  198
 13  ω   -117.00 -27.00   0.50    8.25    --  -99.00  90.00-118.00  180
 14  ω   -121.00 -91.00   0.50    8.25    --  -99.00 -30.00  30.00   60
 15  ω   -153.00-128.00   0.50    8.25    --  -99.00 -30.00  30.00   50
 16  ω   -165.00-139.00   0.50    8.25    --  -99.00 -90.00 126.00   52
 17  ω   -162.00 -94.00   0.50    8.25    --  -99.00 -45.00 150.00  136
 18  ω   -168.00 -88.00   0.50    8.25    --  -99.00 -45.00-150.00  160
 19  ω   -168.00 -95.00   0.50    8.25    --  -99.00 -45.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0216769000
_diffrn_orient_matrix_UB_12      0.0494551000
_diffrn_orient_matrix_UB_13      -0.0164592000
_diffrn_orient_matrix_UB_21      -0.0760324000
_diffrn_orient_matrix_UB_22      0.0033508000
_diffrn_orient_matrix_UB_23      0.0273851000
_diffrn_orient_matrix_UB_31      0.0591874000
_diffrn_orient_matrix_UB_32      0.0223957000
_diffrn_orient_matrix_UB_33      0.0324983000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            109151
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.636
_diffrn_reflns_theta_min         2.615
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1758
_refine_ls_number_reflns         29571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0919
_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)+(0.1149P)²+48.1473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22224
_reflns_number_total             29571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01876g2.cif
_cod_data_source_block           Co5
_cod_depositor_comments
;
Adding full bibliography for 7704715--7704718.cif.

2024-11-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C162 H124 Cl4 Co2 F20 N6 O'
_cod_original_formula_weight         2810.32
_cod_original_formula_moiety         '2(C79 H57 Cl2 Co F10 N3), C4 H10 O'
_cod_original_formula_units_Z            4
_cod_database_code               7704718
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_usercomment     'C H N Co Cl'
_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.
;
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C54(H54), C133(H133), C67(H67), C146(H146), C101(H101), C23(H23), C36(H36),
 C114(H114)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C4(H4A,H4B), C81(H81A,H81B), C2(H2A,H2B), C3(H3A,H3B),
 C82(H82A,H82B), C5(H5A,H5B), C83(H83A,H83B), C84(H84A,H84B), C91(H91A,H91B),
 C11(H11A,H11B), C9(H9A,H9B), C10(H10A,H10B), C90(H90A,H90B), C88(H88A,H88B),
 C89(H89A,H89B), C161(H16A,H16B), C160(H16C,H16D)
2.c Aromatic/amide H refined with riding coordinates:
 C73(H73), C52(H52), C129(H129), C50(H50), C99(H99), C19(H19), C131(H131),
 C97(H97), C104(H104), C72(H72), C21(H21), C158(H158), C145(H145), C7(H7),
 C47(H47), C75(H75), C62(H62), C103(H103), C113(H113), C79(H79), C157(H157),
 C126(H126), C152(H152), C48(H48), C141(H141), C69(H69), C109(H109), C66(H66),
 C139(H139), C107(H107), C125(H125), C86(H86), C112(H112), C116(H116),
 C142(H142), C123(H123), C149(H149), C135(H135), C70(H70), C122(H122), C44(H44),
  C56(H56), C63(H63), C29(H29), C28(H28), C120(H120), C76(H76), C25(H25),
 C106(H106), C65(H65), C117(H117), C151(H151), C60(H60), C42(H42), C31(H31),
 C38(H38), C78(H78), C119(H119), C148(H148), C35(H35), C45(H45), C138(H138),
 C39(H39), C59(H59), C110(H110), C144(H144), C41(H41), C26(H26), C32(H32),
 C57(H57), C136(H136), C34(H34), C154(H154), C155(H155)
2.d Idealised Me refined as rotating group:
 C159(H15A,H15B,H15C), C162(H16E,H16F,H16G)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.603
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.33964(5) 0.62405(3) 0.30407(2) 0.03674(19) Uani 1 1 d . . . . .
Co2 Co 1.14517(5) 0.31995(3) 0.20188(2) 0.03790(19) Uani 1 1 d . . . . .
Cl1 Cl 0.46096(8) 0.67204(4) 0.30254(4) 0.0458(3) Uani 1 1 d . . . . .
Cl2 Cl 0.35271(8) 0.55320(4) 0.33342(4) 0.0482(3) Uani 1 1 d . . . . .
Cl3 Cl 1.12889(9) 0.39344(4) 0.17806(4) 0.0520(3) Uani 1 1 d . . . . .
Cl4 Cl 1.02611(8) 0.27135(5) 0.20370(4) 0.0500(3) Uani 1 1 d . . . . .
F6 F 0.20162(16) 0.53204(10) 0.22437(10) 0.0493(7) Uani 1 1 d . . . . .
F11 F 1.34854(17) 0.33065(11) 0.12653(9) 0.0508(7) Uani 1 1 d . . . . .
F16 F 1.29269(16) 0.40325(10) 0.28201(10) 0.0515(7) Uani 1 1 d . . . . .
F1 F 0.12593(19) 0.62970(11) 0.37316(9) 0.0531(7) Uani 1 1 d . . . . .
F4 F 0.7228(2) 0.55680(14) 0.44316(12) 0.0757(11) Uani 1 1 d . . . . .
F18 F 0.9024(2) 0.50211(15) 0.45293(12) 0.0802(11) Uani 1 1 d . . . . .
F15 F 0.7638(2) 0.40860(16) 0.05767(13) 0.0872(13) Uani 1 1 d . . . . .
N4 N 1.2017(2) 0.28894(13) 0.15021(12) 0.0381(8) Uani 1 1 d . . . . .
N2 N 0.2651(2) 0.67342(12) 0.27506(12) 0.0376(9) Uani 1 1 d . . . . .
N3 N 0.3248(2) 0.59874(13) 0.24393(12) 0.0379(8) Uani 1 1 d . . . . .
F7 F 0.5905(3) 0.46038(16) 0.05737(12) 0.0837(12) Uani 1 1 d . . . . .
N5 N 1.2283(2) 0.27000(13) 0.22469(13) 0.0396(9) Uani 1 1 d . . . . .
N6 N 1.1660(2) 0.33856(14) 0.26401(13) 0.0415(9) Uani 1 1 d . . . . .
N1 N 0.2800(2) 0.66346(14) 0.35080(12) 0.0390(9) Uani 1 1 d . . . . .
F10 F 0.8187(2) 0.50536(15) 0.29425(15) 0.0899(14) Uani 1 1 d . . . . .
F12 F 1.2964(3) 0.59230(14) 0.07699(14) 0.0883(13) Uani 1 1 d . . . . .
F20 F 0.6730(2) 0.43617(14) 0.22611(15) 0.0892(14) Uani 1 1 d . . . . .
F8 F 0.5743(3) 0.28236(14) 0.29917(13) 0.0872(12) Uani 1 1 d . . . . .
F17 F 0.9419(4) 0.65099(17) 0.20052(15) 0.1055(16) Uani 1 1 d . . . . .
F13 F 0.8855(3) 0.38594(17) -0.06554(15) 0.1043(16) Uani 1 1 d . . . . .
C53 C 0.4333(3) 0.53825(16) 0.23015(15) 0.0377(10) Uani 1 1 d . . . . .
C13 C 0.2903(3) 0.62754(16) 0.21883(14) 0.0370(10) Uani 1 1 d . . . . .
C49 C 0.2854(3) 0.51841(16) 0.22314(15) 0.0379(10) Uani 1 1 d . . . . .
F14 F 1.0586(3) 0.11273(16) 0.02258(17) 0.1063(16) Uani 1 1 d . . . . .
F5 F 0.4293(4) 0.85136(15) 0.46068(17) 0.1121(17) Uani 1 1 d . . . . .
C54 C 0.5023(3) 0.57640(17) 0.23453(16) 0.0415(11) Uani 1 1 d . . . . .
H54 H 0.483947 0.597947 0.255154 0.050 Uiso 1 1 calc R . . . .
F2 F 0.2747(4) 0.37044(16) 0.40372(15) 0.1060(16) Uani 1 1 d . . . . .
C14 C 0.2637(3) 0.67387(16) 0.23579(15) 0.0399(10) Uani 1 1 d . . . . .
C92 C 1.2073(3) 0.30807(18) 0.28532(16) 0.0471(12) Uani 1 1 d . . . . .
F9 F 0.4672(4) 0.68259(19) 0.09397(16) 0.1182(19) Uani 1 1 d . . . . .
C15 C 0.2433(3) 0.71112(15) 0.29651(15) 0.0387(10) Uani 1 1 d . . . . .
C18 C 0.1945(3) 0.62307(17) 0.39816(16) 0.0437(11) Uani 1 1 d . . . . .
C96 C 1.2766(3) 0.33714(18) 0.10324(16) 0.0429(11) Uani 1 1 d . . . . .
C1 C 0.2408(3) 0.70158(16) 0.33905(15) 0.0390(10) Uani 1 1 d . . . . .
C80 C 1.2484(3) 0.25140(17) 0.15776(16) 0.0422(11) Uani 1 1 d . . . . .
C73 C 0.4805(3) 0.39063(19) 0.26071(17) 0.0471(12) Uani 1 1 d . . . . .
H73 H 0.469933 0.421218 0.269165 0.056 Uiso 1 1 calc R . . . .
C52 C 0.4525(3) 0.49227(16) 0.21916(15) 0.0382(10) Uani 1 1 d . . . . .
H52 H 0.509595 0.483144 0.218088 0.046 Uiso 1 1 calc R . . . .
C129 C 1.1951(3) 0.46338(17) 0.29766(15) 0.0421(11) Uani 1 1 d . . . . .
H129 H 1.239991 0.484572 0.302077 0.050 Uiso 1 1 calc R . . . .
C6 C 0.2214(3) 0.75392(16) 0.27729(17) 0.0425(11) Uani 1 1 d . . . . .
C12 C 0.2721(4) 0.61731(18) 0.17573(16) 0.0478(12) Uani 1 1 d . . . . .
H12A H 0.277344 0.583626 0.171364 0.057 Uiso 1 1 calc R . . . .
H12B H 0.314916 0.632983 0.160461 0.057 Uiso 1 1 calc R . . . .
C16 C 0.2720(3) 0.64377(18) 0.38892(15) 0.0419(11) Uani 1 1 d . . . . .
C50 C 0.3028(3) 0.47337(16) 0.21201(15) 0.0409(11) Uani 1 1 d . . . . .
H50 H 0.258537 0.452199 0.206051 0.049 Uiso 1 1 calc R . . . .
C95 C 1.2030(3) 0.31307(17) 0.11369(15) 0.0403(10) Uani 1 1 d . . . . .
C147 C 1.0384(3) 0.52344(16) 0.35290(16) 0.0408(11) Uani 1 1 d . . . . .
C51 C 0.3881(3) 0.45960(16) 0.20972(15) 0.0379(10) Uani 1 1 d . . . . .
C133 C 0.9910(3) 0.36117(17) 0.28091(16) 0.0428(11) Uani 1 1 d . . . . .
H133 H 1.006332 0.339791 0.259593 0.051 Uiso 1 1 calc R . . . .
C67 C 0.4111(3) 0.41192(15) 0.19312(15) 0.0386(10) Uani 1 1 d . . . . .
H67 H 0.357021 0.396984 0.184236 0.046 Uiso 1 1 calc R . . . .
C93 C 1.2323(3) 0.26466(17) 0.26311(16) 0.0446(11) Uani 1 1 d . . . . .
C127 C 1.1464(3) 0.38448(17) 0.27918(15) 0.0406(11) Uani 1 1 d . . . . .
C130 C 1.1112(3) 0.47716(16) 0.30200(15) 0.0402(11) Uani 1 1 d . . . . .
C4 C 0.2688(3) 0.80548(18) 0.33589(17) 0.0473(12) Uani 1 1 d . . . . .
H4A H 0.324938 0.793661 0.329661 0.057 Uiso 1 1 calc R . . . .
H4B H 0.274612 0.838910 0.341552 0.057 Uiso 1 1 calc R . . . .
C61 C 0.5885(3) 0.55650(17) 0.24919(17) 0.0444(12) Uani 1 1 d . . . . .
C99 C 1.1301(3) 0.3507(2) 0.05838(16) 0.0489(12) Uani 1 1 d . . . . .
H99 H 1.080349 0.354780 0.042574 0.059 Uiso 1 1 calc R . . . .
C128 C 1.2109(3) 0.41690(17) 0.28650(16) 0.0424(11) Uani 1 1 d . . . . .
F3 F 0.4596(4) 0.5572(2) 0.62399(14) 0.123(2) Uani 1 1 d . . . . .
C94 C 1.2520(3) 0.23580(17) 0.19925(16) 0.0427(11) Uani 1 1 d . . . . .
C102 C 0.9677(3) 0.31998(18) 0.08569(16) 0.0450(11) Uani 1 1 d . . . . .
C132 C 1.0618(3) 0.39854(17) 0.28432(16) 0.0416(11) Uani 1 1 d . . . . .
C17 C 0.3480(3) 0.55212(16) 0.23206(15) 0.0376(10) Uani 1 1 d . . . . .
C74 C 0.4614(3) 0.42069(16) 0.15582(15) 0.0396(10) Uani 1 1 d . . . . .
C19 C 0.1859(3) 0.59355(18) 0.43047(16) 0.0469(12) Uani 1 1 d . . . . .
H19 H 0.133251 0.579999 0.435517 0.056 Uiso 1 1 calc R . . . .
C131 C 1.0458(3) 0.44397(17) 0.29597(16) 0.0435(11) Uani 1 1 d . . . . .
H131 H 0.989540 0.452930 0.299970 0.052 Uiso 1 1 calc R . . . .
C8 C 0.2403(4) 0.71444(18) 0.21415(17) 0.0503(13) Uani 1 1 d . . . . .
C68 C 0.4553(3) 0.37777(16) 0.22254(16) 0.0425(11) Uani 1 1 d . . . . .
C97 C 1.2784(3) 0.36797(19) 0.07211(16) 0.0477(12) Uani 1 1 d . . . . .
H97 H 1.329015 0.383201 0.066216 0.057 Uiso 1 1 calc R . . . .
F19 F 1.0210(4) 0.2516(2) 0.41996(17) 0.132(2) Uani 1 1 d . . . . .
C146 C 1.0907(3) 0.52673(17) 0.31592(16) 0.0436(11) Uani 1 1 d . . . . .
H146 H 1.145667 0.541137 0.324304 0.052 Uiso 1 1 calc R . . . .
C20 C 0.2567(3) 0.58483(18) 0.45473(16) 0.0461(12) Uani 1 1 d . . . . .
C101 C 1.0480(3) 0.29139(18) 0.09686(16) 0.0436(11) Uani 1 1 d . . . . .
H101 H 1.047620 0.285637 0.125413 0.052 Uiso 1 1 calc R . . . .
C85 C 1.2788(4) 0.19136(18) 0.21351(18) 0.0504(13) Uani 1 1 d . . . . .
C140 C 0.9051(3) 0.38252(17) 0.26833(17) 0.0448(12) Uani 1 1 d . . . . .
C108 C 1.0514(3) 0.24291(19) 0.07664(18) 0.0494(13) Uani 1 1 d . . . . .
C104 C 0.8784(4) 0.3871(2) 0.1012(2) 0.0602(15) Uani 1 1 d . . . . .
H104 H 0.864842 0.411761 0.118017 0.072 Uiso 1 1 calc R . . . .
C134 C 0.9936(3) 0.33184(19) 0.31876(18) 0.0489(12) Uani 1 1 d . . . . .
C22 C 0.3418(3) 0.63779(19) 0.41530(16) 0.0450(11) Uani 1 1 d . . . . .
C81 C 1.3009(3) 0.22624(19) 0.12847(17) 0.0506(13) Uani 1 1 d . . . . .
H81A H 1.358447 0.221619 0.139829 0.061 Uiso 1 1 calc R . . . .
H81B H 1.304981 0.245737 0.105066 0.061 Uiso 1 1 calc R . . . .
C2 C 0.1920(3) 0.73395(17) 0.36467(16) 0.0449(11) Uani 1 1 d . . . . .
H2A H 0.182552 0.718480 0.389679 0.054 Uiso 1 1 calc R . . . .
H2B H 0.136409 0.740596 0.351912 0.054 Uiso 1 1 calc R . . . .
C72 C 0.5215(3) 0.3589(2) 0.28698(18) 0.0529(13) Uani 1 1 d . . . . .
H72 H 0.539703 0.368154 0.312377 0.064 Uiso 1 1 calc R . . . .
C3 C 0.2402(3) 0.78070(19) 0.37253(17) 0.0512(13) Uani 1 1 d . . . . .
H3A H 0.203315 0.801830 0.386567 0.061 Uiso 1 1 calc R . . . .
H3B H 0.290342 0.774359 0.389717 0.061 Uiso 1 1 calc R . . . .
C21 C 0.3335(3) 0.6086(2) 0.44830(16) 0.0488(12) Uani 1 1 d . . . . .
H21 H 0.379915 0.604884 0.466265 0.059 Uiso 1 1 calc R . . . .
C153 C 1.0508(3) 0.55883(19) 0.28344(17) 0.0490(12) Uani 1 1 d . . . . .
C46 C 0.6478(3) 0.5817(2) 0.43606(19) 0.0555(14) Uani 1 1 d . . . . .
C100 C 1.1289(3) 0.32011(18) 0.08938(15) 0.0427(11) Uani 1 1 d . . . . .
C98 C 1.2033(3) 0.37611(19) 0.04948(16) 0.0469(12) Uani 1 1 d . . . . .
C82 C 1.2626(4) 0.17802(19) 0.11636(18) 0.0534(13) Uani 1 1 d . . . . .
H82A H 1.212387 0.183260 0.098962 0.064 Uiso 1 1 calc R . . . .
H82B H 1.304238 0.160984 0.101416 0.064 Uiso 1 1 calc R . . . .
C158 C 1.0053(3) 0.5427(2) 0.25003(19) 0.0562(14) Uani 1 1 d . . . . .
H158 H 0.999114 0.510380 0.246355 0.067 Uiso 1 1 calc R . . . .
C145 C 0.8321(3) 0.37869(19) 0.29041(19) 0.0509(13) Uani 1 1 d . . . . .
H145 H 0.835474 0.363602 0.314843 0.061 Uiso 1 1 calc R . . . .
C24 C 0.2605(3) 0.49766(19) 0.46219(16) 0.0490(12) Uani 1 1 d . . . . .
C7 C 0.2209(4) 0.75428(18) 0.23668(18) 0.0519(13) Uani 1 1 d . . . . .
H7 H 0.207082 0.782244 0.223507 0.062 Uiso 1 1 calc R . . . .
C23 C 0.2506(3) 0.54449(19) 0.48417(16) 0.0493(12) Uani 1 1 d . . . . .
H23 H 0.191795 0.544981 0.493121 0.059 Uiso 1 1 calc R . . . .
C5 C 0.2081(3) 0.79927(18) 0.29971(18) 0.0504(13) Uani 1 1 d . . . . .
H5A H 0.149523 0.800131 0.308123 0.060 Uiso 1 1 calc R . . . .
H5B H 0.215543 0.825663 0.281932 0.060 Uiso 1 1 calc R . . . .
C47 C 0.6046(4) 0.5741(2) 0.4011(2) 0.0581(14) Uani 1 1 d . . . . .
H47 H 0.623224 0.551657 0.383320 0.070 Uiso 1 1 calc R . . . .
C75 C 0.5476(3) 0.40999(19) 0.15268(17) 0.0494(12) Uani 1 1 d . . . . .
H75 H 0.576797 0.393937 0.173128 0.059 Uiso 1 1 calc R . . . .
C43 C 0.5044(3) 0.63459(19) 0.41917(16) 0.0462(12) Uani 1 1 d . . . . .
C36 C 0.4252(3) 0.66345(18) 0.40712(17) 0.0458(12) Uani 1 1 d . . . . .
H36 H 0.425789 0.666408 0.378269 0.055 Uiso 1 1 calc R . . . .
C62 C 0.5951(3) 0.5364(2) 0.28588(18) 0.0529(13) Uani 1 1 d . . . . .
H62 H 0.546595 0.534665 0.300818 0.063 Uiso 1 1 calc R . . . .
C71 C 0.5340(4) 0.3136(2) 0.2738(2) 0.0581(15) Uani 1 1 d . . . . .
C103 C 0.9470(3) 0.35724(19) 0.11046(19) 0.0529(13) Uani 1 1 d . . . . .
H103 H 0.979964 0.362205 0.133679 0.064 Uiso 1 1 calc R . . . .
C83 C 1.2370(4) 0.14731(19) 0.15076(19) 0.0560(14) Uani 1 1 d . . . . .
H83A H 1.179902 0.156314 0.158117 0.067 Uiso 1 1 calc R . . . .
H83B H 1.234482 0.114703 0.142072 0.067 Uiso 1 1 calc R . . . .
C113 C 1.0287(3) 0.20287(19) 0.0967(2) 0.0538(14) Uani 1 1 d . . . . .
H113 H 1.011188 0.205436 0.122542 0.065 Uiso 1 1 calc R . . . .
C79 C 0.4200(4) 0.4451(2) 0.12463(17) 0.0523(13) Uani 1 1 d . . . . .
H79 H 0.362287 0.452739 0.126323 0.063 Uiso 1 1 calc R . . . .
C105 C 0.8318(4) 0.3794(2) 0.0670(2) 0.0609(16) Uani 1 1 d . . . . .
C115 C 1.1191(4) 0.4107(2) -0.00836(17) 0.0536(13) Uani 1 1 d . . . . .
C157 C 0.9693(4) 0.5725(3) 0.2223(2) 0.0651(16) Uani 1 1 d . . . . .
H157 H 0.939084 0.560774 0.200101 0.078 Uiso 1 1 calc R . . . .
C30 C 0.3089(4) 0.54839(19) 0.52124(17) 0.0522(13) Uani 1 1 d . . . . .
O1 O 0.8588(4) 0.5081(2) 0.13890(19) 0.0989(17) Uani 1 1 d . . . . .
C126 C 1.2080(4) 0.4749(2) 0.07116(18) 0.0545(13) Uani 1 1 d . . . . .
H126 H 1.180439 0.453632 0.087187 0.065 Uiso 1 1 calc R . . . .
C55 C 0.5012(3) 0.60482(18) 0.19635(17) 0.0485(12) Uani 1 1 d . . . . .
C152 C 0.9569(3) 0.5418(2) 0.35522(18) 0.0532(13) Uani 1 1 d . . . . .
H152 H 0.932724 0.559279 0.334308 0.064 Uiso 1 1 calc R . . . .
C48 C 0.5317(3) 0.60084(19) 0.39259(18) 0.0514(13) Uani 1 1 d . . . . .
H48 H 0.500595 0.596182 0.368815 0.062 Uiso 1 1 calc R . . . .
C141 C 0.8968(3) 0.40512(19) 0.23219(18) 0.0524(13) Uani 1 1 d . . . . .
H141 H 0.944555 0.407666 0.216821 0.063 Uiso 1 1 calc R . . . .
C150 C 0.9462(4) 0.5096(2) 0.41938(18) 0.0567(14) Uani 1 1 d . . . . .
C69 C 0.4696(4) 0.33122(18) 0.2111(2) 0.0586(15) Uani 1 1 d . . . . .
H69 H 0.452530 0.321573 0.185690 0.070 Uiso 1 1 calc R . . . .
C109 C 1.0763(4) 0.2385(2) 0.0381(2) 0.0634(16) Uani 1 1 d . . . . .
H109 H 1.091730 0.265285 0.024216 0.076 Uiso 1 1 calc R . . . .
C66 C 0.6613(3) 0.5592(2) 0.22743(19) 0.0533(14) Uani 1 1 d . . . . .
H66 H 0.657852 0.572585 0.202305 0.064 Uiso 1 1 calc R . . . .
C139 C 0.9952(4) 0.3531(2) 0.3555(2) 0.0628(16) Uani 1 1 d . . . . .
H139 H 0.991050 0.385753 0.357453 0.075 Uiso 1 1 calc R . . . .
C107 C 0.9181(4) 0.3132(2) 0.05142(18) 0.0568(14) Uani 1 1 d . . . . .
H107 H 0.930911 0.288545 0.034550 0.068 Uiso 1 1 calc R . . . .
C121 C 1.2250(3) 0.4620(2) 0.03304(17) 0.0497(12) Uani 1 1 d . . . . .
C125 C 1.2307(4) 0.5186(2) 0.0861(2) 0.0639(16) Uani 1 1 d . . . . .
H125 H 1.218348 0.527017 0.111839 0.077 Uiso 1 1 calc R . . . .
C86 C 1.2800(5) 0.1860(2) 0.2545(2) 0.0687(18) Uani 1 1 d . . . . .
H86 H 1.296788 0.156895 0.264870 0.082 Uiso 1 1 calc R . . . .
C84 C 1.2975(4) 0.15075(18) 0.18702(18) 0.0556(14) Uani 1 1 d . . . . .
H84A H 1.294165 0.121704 0.202032 0.067 Uiso 1 1 calc R . . . .
H84B H 1.355764 0.153752 0.178470 0.067 Uiso 1 1 calc R . . . .
C112 C 1.0315(4) 0.1588(2) 0.0790(2) 0.0658(17) Uani 1 1 d . . . . .
H112 H 1.017859 0.131671 0.092934 0.079 Uiso 1 1 calc R . . . .
C87 C 1.2578(5) 0.2211(2) 0.28092(19) 0.0714(19) Uani 1 1 d . . . . .
C116 C 1.0479(4) 0.4372(2) -0.00017(18) 0.0567(14) Uani 1 1 d . . . . .
H116 H 1.053028 0.460941 0.018769 0.068 Uiso 1 1 calc R . . . .
C114 C 1.2029(3) 0.4134(2) 0.01638(17) 0.0512(13) Uani 1 1 d . . . . .
H114 H 1.248809 0.404820 -0.001096 0.061 Uiso 1 1 calc R . . . .
C142 C 0.8189(4) 0.4243(2) 0.2181(2) 0.0631(16) Uani 1 1 d . . . . .
H142 H 0.814618 0.440416 0.194144 0.076 Uiso 1 1 calc R . . . .
C123 C 1.2892(4) 0.5392(2) 0.0242(2) 0.0682(17) Uani 1 1 d . . . . .
H123 H 1.315830 0.561066 0.008394 0.082 Uiso 1 1 calc R . . . .
C91 C 1.2345(5) 0.3135(2) 0.32770(18) 0.0651(16) Uani 1 1 d . . . . .
H91A H 1.235499 0.346904 0.333989 0.078 Uiso 1 1 calc R . . . .
H91B H 1.191421 0.298939 0.343527 0.078 Uiso 1 1 calc R . . . .
C37 C 0.4267(3) 0.7136(2) 0.42280(17) 0.0495(12) Uani 1 1 d . . . . .
C77 C 0.5475(4) 0.4464(2) 0.09013(19) 0.0600(15) Uani 1 1 d . . . . .
C149 C 1.0277(4) 0.4916(2) 0.41910(19) 0.0594(15) Uani 1 1 d . . . . .
H149 H 1.051575 0.475250 0.440725 0.071 Uiso 1 1 calc R . . . .
C135 C 0.9998(4) 0.2832(2) 0.3166(2) 0.0621(16) Uani 1 1 d . . . . .
H135 H 0.997897 0.268588 0.291955 0.074 Uiso 1 1 calc R . . . .
C70 C 0.5084(5) 0.2993(2) 0.2369(2) 0.0702(18) Uani 1 1 d . . . . .
H70 H 0.516965 0.268310 0.229010 0.084 Uiso 1 1 calc R . . . .
C122 C 1.2657(4) 0.4950(2) 0.00950(19) 0.0627(16) Uani 1 1 d . . . . .
H122 H 1.277306 0.487179 -0.016422 0.075 Uiso 1 1 calc R . . . .
C44 C 0.5497(4) 0.6398(3) 0.45414(19) 0.0673(17) Uani 1 1 d . . . . .
H44 H 0.531899 0.661988 0.472283 0.081 Uiso 1 1 calc R . . . .
C56 C 0.4965(4) 0.6535(2) 0.1971(2) 0.0616(16) Uani 1 1 d . . . . .
H56 H 0.500462 0.668826 0.221385 0.074 Uiso 1 1 calc R . . . .
C63 C 0.6721(4) 0.5184(2) 0.3015(2) 0.0620(16) Uani 1 1 d . . . . .
H63 H 0.676004 0.504150 0.326315 0.074 Uiso 1 1 calc R . . . .
C29 C 0.2145(4) 0.4581(2) 0.47441(18) 0.0552(13) Uani 1 1 d . . . . .
H29 H 0.180215 0.460565 0.496084 0.066 Uiso 1 1 calc R . . . .
C28 C 0.2194(4) 0.4159(2) 0.4549(2) 0.0655(16) Uani 1 1 d . . . . .
H28 H 0.188884 0.389754 0.463121 0.079 Uiso 1 1 calc R . . . .
C120 C 1.1097(5) 0.3768(2) -0.03750(19) 0.0672(17) Uani 1 1 d . . . . .
H120 H 1.157262 0.359259 -0.044162 0.081 Uiso 1 1 calc R . . . .
C124 C 1.2724(4) 0.5496(2) 0.0619(2) 0.0639(16) Uani 1 1 d . . . . .
C76 C 0.5905(4) 0.4229(2) 0.1195(2) 0.0647(16) Uani 1 1 d . . . . .
H76 H 0.648133 0.415510 0.117493 0.078 Uiso 1 1 calc R . . . .
C25 C 0.3101(4) 0.4928(2) 0.42917(18) 0.0600(15) Uani 1 1 d . . . . .
H25 H 0.340733 0.518718 0.420624 0.072 Uiso 1 1 calc R . . . .
C106 C 0.8481(4) 0.3433(3) 0.04156(19) 0.0657(17) Uani 1 1 d . . . . .
H106 H 0.814220 0.338766 0.018546 0.079 Uiso 1 1 calc R . . . .
C65 C 0.7396(3) 0.5422(2) 0.2426(2) 0.0617(16) Uani 1 1 d . . . . .
H65 H 0.788653 0.544409 0.228055 0.074 Uiso 1 1 calc R . . . .
C156 C 0.9787(5) 0.6202(3) 0.2279(2) 0.0735(19) Uani 1 1 d . . . . .
C117 C 0.9688(4) 0.4294(2) -0.0194(2) 0.0670(17) Uani 1 1 d . . . . .
H117 H 0.921246 0.447337 -0.013363 0.080 Uiso 1 1 calc R . . . .
C151 C 0.9105(4) 0.5340(2) 0.3892(2) 0.0637(16) Uani 1 1 d . . . . .
H151 H 0.855064 0.545737 0.390611 0.076 Uiso 1 1 calc R . . . .
C64 C 0.7428(3) 0.5226(2) 0.2785(2) 0.0640(18) Uani 1 1 d . . . . .
C60 C 0.4962(4) 0.5825(2) 0.15969(18) 0.0584(14) Uani 1 1 d . . . . .
H60 H 0.499154 0.549722 0.158481 0.070 Uiso 1 1 calc R . . . .
C42 C 0.3910(4) 0.7260(2) 0.45776(19) 0.0642(16) Uani 1 1 d . . . . .
H42 H 0.365884 0.702939 0.472980 0.077 Uiso 1 1 calc R . . . .
C31 C 0.3955(4) 0.5361(2) 0.5216(2) 0.0667(16) Uani 1 1 d . . . . .
H31 H 0.419328 0.525657 0.498450 0.080 Uiso 1 1 calc R . . . .
C38 C 0.4656(3) 0.7489(2) 0.4014(2) 0.0603(15) Uani 1 1 d . . . . .
H38 H 0.491315 0.741230 0.377972 0.072 Uiso 1 1 calc R . . . .
C78 C 0.4621(4) 0.4582(2) 0.09137(19) 0.0584(14) Uani 1 1 d . . . . .
H78 H 0.434056 0.474389 0.070660 0.070 Uiso 1 1 calc R . . . .
C119 C 1.0316(5) 0.3681(2) -0.0571(2) 0.0724(18) Uani 1 1 d . . . . .
H119 H 1.026010 0.344824 -0.076416 0.087 Uiso 1 1 calc R . . . .
C143 C 0.7489(4) 0.4185(2) 0.2406(2) 0.0642(17) Uani 1 1 d . . . . .
C148 C 1.0735(3) 0.4989(2) 0.38518(18) 0.0549(14) Uani 1 1 d . . . . .
H148 H 1.128826 0.486922 0.384169 0.066 Uiso 1 1 calc R . . . .
C35 C 0.2751(5) 0.5625(2) 0.5566(2) 0.0672(17) Uani 1 1 d . . . . .
H35 H 0.217061 0.569766 0.556879 0.081 Uiso 1 1 calc R . . . .
C118 C 0.9625(5) 0.3950(2) -0.0472(2) 0.0711(18) Uani 1 1 d . . . . .
C45 C 0.6229(4) 0.6124(3) 0.4635(2) 0.0707(18) Uani 1 1 d . . . . .
H45 H 0.652816 0.615418 0.487764 0.085 Uiso 1 1 calc R . . . .
C111 C 1.0550(4) 0.1562(2) 0.0404(3) 0.0722(19) Uani 1 1 d . . . . .
C138 C 1.0032(6) 0.3256(3) 0.3901(2) 0.086(2) Uani 1 1 d . . . . .
H138 H 1.003762 0.339701 0.414899 0.103 Uiso 1 1 calc R . . . .
C39 C 0.4667(4) 0.7948(2) 0.4140(2) 0.0735(19) Uani 1 1 d . . . . .
H39 H 0.492856 0.818023 0.399298 0.088 Uiso 1 1 calc R . . . .
C59 C 0.4867(5) 0.6085(3) 0.1246(2) 0.0734(18) Uani 1 1 d . . . . .
H59 H 0.484171 0.593682 0.100097 0.088 Uiso 1 1 calc R . . . .
C58 C 0.4811(5) 0.6566(3) 0.1278(2) 0.079(2) Uani 1 1 d . . . . .
C110 C 1.0786(5) 0.1946(3) 0.0198(2) 0.079(2) Uani 1 1 d . . . . .
H110 H 1.095910 0.191760 -0.006074 0.094 Uiso 1 1 calc R . . . .
C144 C 0.7537(4) 0.3974(2) 0.2761(2) 0.0638(17) Uani 1 1 d . . . . .
H144 H 0.705357 0.395160 0.291083 0.077 Uiso 1 1 calc R . . . .
C11 C 0.1837(4) 0.6333(3) 0.1609(2) 0.0707(18) Uani 1 1 d . . . . .
H11A H 0.144169 0.629919 0.182042 0.085 Uiso 1 1 calc R . . . .
H11B H 0.163899 0.612939 0.139313 0.085 Uiso 1 1 calc R . . . .
C41 C 0.3917(5) 0.7726(3) 0.4707(2) 0.079(2) Uani 1 1 d . . . . .
H41 H 0.367065 0.780825 0.494256 0.095 Uiso 1 1 calc R . . . .
C26 C 0.3151(5) 0.4510(3) 0.4088(2) 0.0727(19) Uani 1 1 d . . . . .
H26 H 0.347381 0.448429 0.386459 0.087 Uiso 1 1 calc R . . . .
C9 C 0.2417(6) 0.7165(2) 0.1701(2) 0.087(3) Uani 1 1 d . . . . .
H9A H 0.299671 0.709780 0.162605 0.104 Uiso 1 1 calc R . . . .
H9B H 0.228865 0.748720 0.161990 0.104 Uiso 1 1 calc R . . . .
C33 C 0.4106(6) 0.5539(3) 0.5899(2) 0.085(2) Uani 1 1 d . . . . .
C40 C 0.4293(5) 0.8059(2) 0.4482(2) 0.077(2) Uani 1 1 d . . . . .
C32 C 0.4459(5) 0.5394(3) 0.5559(2) 0.078(2) Uani 1 1 d . . . . .
H32 H 0.503854 0.531831 0.555807 0.094 Uiso 1 1 calc R . . . .
C27 C 0.2702(5) 0.4128(2) 0.4229(2) 0.0694(18) Uani 1 1 d . . . . .
C57 C 0.4861(5) 0.6803(2) 0.1633(3) 0.077(2) Uani 1 1 d . . . . .
H57 H 0.482650 0.712988 0.164468 0.092 Uiso 1 1 calc R . . . .
C136 C 1.0090(5) 0.2557(3) 0.3510(3) 0.081(2) Uani 1 1 d . . . . .
H136 H 1.014113 0.223048 0.349406 0.098 Uiso 1 1 calc R . . . .
C34 C 0.3239(6) 0.5660(3) 0.5909(2) 0.085(2) Uani 1 1 d . . . . .
H34 H 0.300333 0.576175 0.614168 0.102 Uiso 1 1 calc R . . . .
C154 C 1.0621(7) 0.6073(3) 0.2868(2) 0.094(3) Uani 1 1 d . . . . .
H154 H 1.096434 0.619605 0.307455 0.113 Uiso 1 1 calc R . . . .
C137 C 1.0102(6) 0.2777(3) 0.3864(3) 0.087(2) Uani 1 1 d . . . . .
C155 C 1.0217(8) 0.6377(3) 0.2591(3) 0.115(4) Uani 1 1 d . . . . .
H155 H 1.025239 0.670238 0.262610 0.138 Uiso 1 1 calc R . . . .
C10 C 0.1818(7) 0.6843(3) 0.1466(3) 0.116(4) Uani 1 1 d . . . . .
H10A H 0.196946 0.685012 0.119092 0.140 Uiso 1 1 calc R . . . .
H10B H 0.123824 0.696301 0.147871 0.140 Uiso 1 1 calc R . . . .
C90 C 1.3153(6) 0.2940(4) 0.3392(3) 0.111(3) Uani 1 1 d . . . . .
H90A H 1.339548 0.311167 0.361847 0.133 Uiso 1 1 calc R . . . .
H90B H 1.353998 0.297477 0.317681 0.133 Uiso 1 1 calc R . . . .
C88 C 1.2563(9) 0.2133(3) 0.3248(2) 0.135(5) Uani 1 1 d . . . . .
H88A H 1.197588 0.217777 0.332237 0.162 Uiso 1 1 calc R . . . .
H88B H 1.270222 0.180376 0.329628 0.162 Uiso 1 1 calc R . . . .
C159 C 1.0057(7) 0.4983(4) 0.1292(4) 0.139(5) Uani 1 1 d . . . . .
H15A H 1.048744 0.502412 0.110120 0.209 Uiso 1 1 calc GR . . . .
H15B H 1.000896 0.465487 0.135666 0.209 Uiso 1 1 calc GR . . . .
H15C H 1.021442 0.515878 0.152701 0.209 Uiso 1 1 calc GR . . . .
C89 C 1.3069(10) 0.2392(5) 0.3503(3) 0.164(6) Uani 1 1 d . . . . .
H89A H 1.363777 0.225360 0.351600 0.196 Uiso 1 1 calc R . . . .
H89B H 1.284184 0.236832 0.376413 0.196 Uiso 1 1 calc R . . . .
C161 C 0.7693(8) 0.5217(5) 0.1260(4) 0.139(4) Uani 1 1 d . . . . .
H16A H 0.756390 0.507902 0.100149 0.167 Uiso 1 1 calc R . . . .
H16B H 0.730337 0.507850 0.144231 0.167 Uiso 1 1 calc R . . . .
C160 C 0.9195(9) 0.5163(4) 0.1119(4) 0.138(5) Uani 1 1 d . . . . .
H16C H 0.923055 0.549757 0.106340 0.165 Uiso 1 1 calc R . . . .
H16D H 0.904498 0.499874 0.087411 0.165 Uiso 1 1 calc R . . . .
C162 C 0.7526(10) 0.5700(7) 0.1236(5) 0.206(9) Uani 1 1 d . . . . .
H16E H 0.792722 0.584640 0.106741 0.309 Uiso 1 1 calc GR . . . .
H16F H 0.758163 0.583628 0.149532 0.309 Uiso 1 1 calc GR . . . .
H16G H 0.695319 0.574894 0.112807 0.309 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Cl2 Co1 Cl1 118.25(6) . . ?
N2 Co1 Cl1 92.03(12) . . ?
N2 Co1 Cl2 149.72(12) . . ?
N2 Co1 N3 74.94(15) . . ?
N2 Co1 N1 75.21(16) . . ?
N3 Co1 Cl1 103.03(11) . . ?
N3 Co1 Cl2 97.08(11) . . ?
N3 Co1 N1 145.34(15) . . ?
N1 Co1 Cl1 95.23(11) . . ?
N1 Co1 Cl2 99.83(11) . . ?
Cl3 Co2 Cl4 118.92(6) . . ?
N4 Co2 Cl3 97.46(11) . . ?
N4 Co2 Cl4 97.82(11) . . ?
N5 Co2 Cl3 146.81(12) . . ?
N5 Co2 Cl4 94.26(12) . . ?
N5 Co2 N4 75.57(16) . . ?
N5 Co2 N6 74.86(16) . . ?
N6 Co2 Cl3 97.56(12) . . ?
N6 Co2 Cl4 101.75(11) . . ?
N6 Co2 N4 145.48(15) . . ?
C80 N4 Co2 114.4(3) . . ?
C80 N4 C95 122.3(4) . . ?
C95 N4 Co2 121.9(3) . . ?
C14 N2 Co1 118.1(3) . . ?
C14 N2 C15 122.6(4) . . ?
C15 N2 Co1 116.0(3) . . ?
C13 N3 Co1 115.9(3) . . ?
C13 N3 C17 120.5(4) . . ?
C17 N3 Co1 123.5(3) . . ?
C93 N5 Co2 117.1(3) . . ?
C93 N5 C94 123.0(4) . . ?
C94 N5 Co2 116.1(3) . . ?
C92 N6 Co2 115.4(3) . . ?
C92 N6 C127 121.3(4) . . ?
C127 N6 Co2 122.6(3) . . ?
C1 N1 Co1 114.6(3) . . ?
C1 N1 C16 123.3(4) . . ?
C16 N1 Co1 121.1(3) . . ?
C52 C53 C54 121.9(4) . . ?
C52 C53 C17 119.6(4) . . ?
C17 C53 C54 117.8(4) . . ?
N3 C13 C14 114.9(4) . . ?
N3 C13 C12 125.2(4) . . ?
C14 C13 C12 119.8(4) . . ?
F6 C49 C17 117.6(4) . . ?
C50 C49 F6 118.4(4) . . ?
C50 C49 C17 123.9(4) . . ?
C53 C54 H54 106.4 . . ?
C61 C54 C53 112.2(4) . . ?
C61 C54 H54 106.4 . . ?
C61 C54 C55 116.7(4) . . ?
C55 C54 C53 108.1(4) . . ?
C55 C54 H54 106.4 . . ?
N2 C14 C13 112.5(4) . . ?
N2 C14 C8 121.5(4) . . ?
C8 C14 C13 126.0(5) . . ?
N6 C92 C93 114.0(5) . . ?
N6 C92 C91 126.0(5) . . ?
C91 C92 C93 119.9(5) . . ?
N2 C15 C1 113.7(4) . . ?
N2 C15 C6 119.8(5) . . ?
C6 C15 C1 126.5(4) . . ?
F1 C18 C16 118.3(5) . . ?
F1 C18 C19 118.4(4) . . ?
C19 C18 C16 123.1(5) . . ?
F11 C96 C95 117.2(4) . . ?
F11 C96 C97 119.2(4) . . ?
C97 C96 C95 123.6(5) . . ?
N1 C1 C15 115.0(4) . . ?
N1 C1 C2 125.4(5) . . ?
C15 C1 C2 119.5(4) . . ?
N4 C80 C94 115.4(4) . . ?
N4 C80 C81 125.1(5) . . ?
C94 C80 C81 119.4(4) . . ?
C68 C73 H73 119.1 . . ?
C68 C73 C72 121.9(5) . . ?
C72 C73 H73 119.1 . . ?
C53 C52 H52 119.3 . . ?
C53 C52 C51 121.5(4) . . ?
C51 C52 H52 119.3 . . ?
C130 C129 H129 120.8 . . ?
C130 C129 C128 118.4(4) . . ?
C128 C129 H129 120.8 . . ?
C15 C6 C5 122.4(5) . . ?
C7 C6 C15 117.2(4) . . ?
C7 C6 C5 120.1(4) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C13 C12 C11 113.1(5) . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C18 C16 N1 118.9(5) . . ?
C22 C16 N1 122.4(4) . . ?
C22 C16 C18 118.0(5) . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.7(4) . . ?
C51 C50 H50 120.6 . . ?
C96 C95 N4 120.2(4) . . ?
C96 C95 C100 116.6(5) . . ?
C100 C95 N4 122.5(4) . . ?
C152 C147 C146 123.5(5) . . ?
C152 C147 C148 118.5(5) . . ?
C148 C147 C146 117.9(4) . . ?
C52 C51 C67 119.8(4) . . ?
C50 C51 C52 118.9(4) . . ?
C50 C51 C67 121.0(4) . . ?
C132 C133 H133 106.4 . . ?
C140 C133 H133 106.4 . . ?
C140 C133 C132 111.8(4) . . ?
C140 C133 C134 116.3(4) . . ?
C134 C133 H133 106.4 . . ?
C134 C133 C132 108.8(4) . . ?
C51 C67 H67 106.5 . . ?
C51 C67 C74 107.4(4) . . ?
C51 C67 C68 115.5(4) . . ?
C74 C67 H67 106.5 . . ?
C68 C67 H67 106.5 . . ?
C68 C67 C74 113.9(4) . . ?
N5 C93 C92 113.6(4) . . ?
N5 C93 C87 121.4(5) . . ?
C87 C93 C92 124.9(5) . . ?
C128 C127 N6 120.1(4) . . ?
C128 C127 C132 118.3(4) . . ?
C132 C127 N6 121.4(4) . . ?
C129 C130 C131 119.0(4) . . ?
C129 C130 C146 120.5(4) . . ?
C131 C130 C146 120.4(4) . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C3 C4 C5 114.2(4) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C62 C61 C54 118.7(5) . . ?
C62 C61 C66 118.5(5) . . ?
C66 C61 C54 122.8(5) . . ?
C100 C99 H99 118.8 . . ?
C100 C99 C98 122.3(5) . . ?
C98 C99 H99 118.8 . . ?
F16 C128 C129 118.8(4) . . ?
F16 C128 C127 118.5(4) . . ?
C127 C128 C129 122.8(4) . . ?
N5 C94 C80 113.0(4) . . ?
N5 C94 C85 120.5(5) . . ?
C85 C94 C80 126.5(5) . . ?
C103 C102 C101 117.6(5) . . ?
C107 C102 C101 123.9(5) . . ?
C107 C102 C103 118.4(5) . . ?
C127 C132 C133 118.4(4) . . ?
C131 C132 C133 122.0(4) . . ?
C131 C132 C127 119.3(4) . . ?
C53 C17 N3 121.9(4) . . ?
C49 C17 N3 120.7(4) . . ?
C49 C17 C53 117.4(4) . . ?
C75 C74 C67 124.1(5) . . ?
C75 C74 C79 117.9(5) . . ?
C79 C74 C67 117.7(4) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 H19 120.8 . . ?
C130 C131 H131 118.9 . . ?
C132 C131 C130 122.2(4) . . ?
C132 C131 H131 118.9 . . ?
C14 C8 C7 115.7(5) . . ?
C14 C8 C9 122.6(5) . . ?
C7 C8 C9 121.6(5) . . ?
C73 C68 C67 122.8(4) . . ?
C73 C68 C69 117.8(5) . . ?
C69 C68 C67 119.4(5) . . ?
C96 C97 H97 120.5 . . ?
C96 C97 C98 118.9(5) . . ?
C98 C97 H97 120.5 . . ?
C147 C146 H146 106.4 . . ?
C147 C146 C153 114.0(4) . . ?
C130 C146 C147 108.9(4) . . ?
C130 C146 H146 106.4 . . ?
C130 C146 C153 114.2(4) . . ?
C153 C146 H146 106.4 . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 C23 117.1(5) . . ?
C21 C20 C23 122.8(5) . . ?
C102 C101 H101 107.0 . . ?
C102 C101 C108 114.2(4) . . ?
C102 C101 C100 110.6(4) . . ?
C108 C101 H101 107.0 . . ?
C100 C101 H101 107.0 . . ?
C100 C101 C108 110.8(4) . . ?
C94 C85 C84 123.1(5) . . ?
C86 C85 C94 115.4(5) . . ?
C86 C85 C84 121.2(5) . . ?
C145 C140 C133 123.5(5) . . ?
C141 C140 C133 118.7(5) . . ?
C141 C140 C145 117.7(5) . . ?
C113 C108 C101 120.1(5) . . ?
C113 C108 C109 118.7(5) . . ?
C109 C108 C101 121.2(5) . . ?
C103 C104 H104 121.0 . . ?
C105 C104 H104 121.0 . . ?
C105 C104 C103 118.1(6) . . ?
C139 C134 C133 121.1(5) . . ?
C139 C134 C135 118.9(6) . . ?
C135 C134 C133 119.8(5) . . ?
C16 C22 C21 119.2(5) . . ?
C16 C22 C36 118.4(5) . . ?
C21 C22 C36 122.4(5) . . ?
C80 C81 H81A 109.1 . . ?
C80 C81 H81B 109.1 . . ?
C80 C81 C82 112.4(5) . . ?
H81A C81 H81B 107.8 . . ?
C82 C81 H81A 109.1 . . ?
C82 C81 H81B 109.1 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.7(4) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C73 C72 H72 121.3 . . ?
C71 C72 C73 117.5(6) . . ?
C71 C72 H72 121.3 . . ?
C4 C3 C2 114.7(5) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C158 C153 C146 124.4(5) . . ?
C158 C153 C154 116.8(6) . . ?
C154 C153 C146 118.8(5) . . ?
C47 C46 F4 117.2(6) . . ?
C45 C46 F4 118.8(6) . . ?
C45 C46 C47 124.0(5) . . ?
C95 C100 C101 119.5(4) . . ?
C99 C100 C95 120.2(5) . . ?
C99 C100 C101 120.3(4) . . ?
C99 C98 C114 122.4(5) . . ?
C97 C98 C99 118.3(5) . . ?
C97 C98 C114 119.4(5) . . ?
C81 C82 H82A 108.6 . . ?
C81 C82 H82B 108.6 . . ?
H82A C82 H82B 107.6 . . ?
C83 C82 C81 114.6(5) . . ?
C83 C82 H82A 108.6 . . ?
C83 C82 H82B 108.6 . . ?
C153 C158 H158 118.7 . . ?
C157 C158 C153 122.6(6) . . ?
C157 C158 H158 118.7 . . ?
C140 C145 H145 119.7 . . ?
C140 C145 C144 120.5(6) . . ?
C144 C145 H145 119.7 . . ?
C29 C24 C23 119.0(5) . . ?
C25 C24 C23 123.1(5) . . ?
C25 C24 C29 117.8(5) . . ?
C6 C7 C8 123.1(5) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C20 C23 C24 108.8(4) . . ?
C20 C23 H23 106.2 . . ?
C24 C23 H23 106.2 . . ?
C30 C23 C20 115.7(5) . . ?
C30 C23 C24 113.2(5) . . ?
C30 C23 H23 106.2 . . ?
C6 C5 C4 114.0(4) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C46 C47 H47 121.1 . . ?
C46 C47 C48 117.8(6) . . ?
C48 C47 H47 121.1 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.7(5) . . ?
C76 C75 H75 119.6 . . ?
C48 C43 C36 117.6(5) . . ?
C44 C43 C36 124.0(5) . . ?
C44 C43 C48 118.4(5) . . ?
C22 C36 H36 105.5 . . ?
C43 C36 C22 112.6(4) . . ?
C43 C36 H36 105.5 . . ?
C37 C36 C22 112.5(4) . . ?
C37 C36 C43 114.2(4) . . ?
C37 C36 H36 105.5 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.9(6) . . ?
C63 C62 H62 119.1 . . ?
F8 C71 C72 118.0(6) . . ?
C70 C71 F8 119.6(6) . . ?
C70 C71 C72 122.4(5) . . ?
C102 C103 H103 119.2 . . ?
C104 C103 C102 121.5(6) . . ?
C104 C103 H103 119.2 . . ?
C82 C83 H83A 108.8 . . ?
C82 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 C82 114.0(5) . . ?
C84 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
C108 C113 H113 119.5 . . ?
C108 C113 C112 121.1(6) . . ?
C112 C113 H113 119.5 . . ?
C74 C79 H79 119.1 . . ?
C78 C79 C74 121.9(5) . . ?
C78 C79 H79 119.1 . . ?
C104 C105 F15 118.6(6) . . ?
C104 C105 C106 123.4(5) . . ?
C106 C105 F15 118.0(6) . . ?
C116 C115 C114 122.8(5) . . ?
C116 C115 C120 117.5(6) . . ?
C120 C115 C114 119.3(6) . . ?
C158 C157 H157 120.8 . . ?
C158 C157 C156 118.4(6) . . ?
C156 C157 H157 120.8 . . ?
C31 C30 C23 122.2(5) . . ?
C35 C30 C23 119.7(6) . . ?
C35 C30 C31 118.1(6) . . ?
C160 O1 C161 115.4(9) . . ?
C121 C126 H126 119.1 . . ?
C125 C126 H126 119.1 . . ?
C125 C126 C121 121.7(6) . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 C60 118.0(6) . . ?
C60 C55 C54 120.9(5) . . ?
C147 C152 H152 120.0 . . ?
C147 C152 C151 119.9(6) . . ?
C151 C152 H152 120.0 . . ?
C47 C48 C43 120.9(6) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C140 C141 H141 119.1 . . ?
C140 C141 C142 121.8(6) . . ?
C142 C141 H141 119.1 . . ?
F18 C150 C149 116.5(6) . . ?
C151 C150 F18 120.6(5) . . ?
C151 C150 C149 122.9(5) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 121.1(6) . . ?
C70 C69 H69 119.5 . . ?
C108 C109 H109 119.5 . . ?
C108 C109 C110 121.0(6) . . ?
C110 C109 H109 119.5 . . ?
C61 C66 H66 119.5 . . ?
C61 C66 C65 120.9(6) . . ?
C65 C66 H66 119.5 . . ?
C134 C139 H139 119.9 . . ?
C134 C139 C138 120.3(6) . . ?
C138 C139 H139 119.9 . . ?
C102 C107 H107 119.6 . . ?
C102 C107 C106 120.9(6) . . ?
C106 C107 H107 119.6 . . ?
C126 C121 C114 122.5(5) . . ?
C126 C121 C122 117.9(6) . . ?
C122 C121 C114 119.6(5) . . ?
C126 C125 H125 120.9 . . ?
C126 C125 C124 118.2(6) . . ?
C124 C125 H125 120.9 . . ?
C85 C86 H86 117.6 . . ?
C87 C86 C85 124.7(5) . . ?
C87 C86 H86 117.6 . . ?
C85 C84 C83 113.7(4) . . ?
C85 C84 H84A 108.8 . . ?
C85 C84 H84B 108.8 . . ?
C83 C84 H84A 108.8 . . ?
C83 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C113 C112 H112 120.9 . . ?
C111 C112 C113 118.2(6) . . ?
C111 C112 H112 120.9 . . ?
C93 C87 C88 121.9(6) . . ?
C86 C87 C93 114.9(6) . . ?
C86 C87 C88 123.1(6) . . ?
C115 C116 H116 119.1 . . ?
C115 C116 C117 121.8(6) . . ?
C117 C116 H116 119.1 . . ?
C98 C114 H114 106.8 . . ?
C115 C114 C98 109.9(4) . . ?
C115 C114 H114 106.8 . . ?
C121 C114 C98 111.0(5) . . ?
C121 C114 C115 115.1(5) . . ?
C121 C114 H114 106.8 . . ?
C141 C142 H142 121.0 . . ?
C143 C142 C141 118.0(7) . . ?
C143 C142 H142 121.0 . . ?
C122 C123 H123 120.8 . . ?
C124 C123 H123 120.8 . . ?
C124 C123 C122 118.5(6) . . ?
C92 C91 H91A 108.3 . . ?
C92 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
C90 C91 C92 115.9(6) . . ?
C90 C91 H91A 108.3 . . ?
C90 C91 H91B 108.3 . . ?
C42 C37 C36 122.8(5) . . ?
C42 C37 C38 117.7(6) . . ?
C38 C37 C36 119.5(5) . . ?
C76 C77 F7 119.4(6) . . ?
C76 C77 C78 123.1(6) . . ?
C78 C77 F7 117.5(6) . . ?
C150 C149 H149 121.3 . . ?
C150 C149 C148 117.5(6) . . ?
C148 C149 H149 121.3 . . ?
C134 C135 H135 119.5 . . ?
C134 C135 C136 121.0(7) . . ?
C136 C135 H135 119.5 . . ?
C71 C70 C69 119.4(5) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C121 C122 H122 119.5 . . ?
C123 C122 C121 121.1(6) . . ?
C123 C122 H122 119.5 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(6) . . ?
C45 C44 H44 119.3 . . ?
C55 C56 H56 118.6 . . ?
C57 C56 C55 122.8(7) . . ?
C57 C56 H56 118.6 . . ?
C62 C63 H63 121.6 . . ?
C64 C63 C62 116.9(6) . . ?
C64 C63 H63 121.6 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(6) . . ?
C28 C29 H29 119.5 . . ?
C29 C28 H28 120.6 . . ?
C27 C28 C29 118.8(6) . . ?
C27 C28 H28 120.6 . . ?
C115 C120 H120 119.0 . . ?
C115 C120 C119 122.0(7) . . ?
C119 C120 H120 119.0 . . ?
F12 C124 C125 118.2(7) . . ?
C123 C124 F12 119.2(6) . . ?
C123 C124 C125 122.6(6) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.1(6) . . ?
C77 C76 H76 120.4 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.2(6) . . ?
C26 C25 H25 118.9 . . ?
C105 C106 C107 117.7(6) . . ?
C105 C106 H106 121.1 . . ?
C107 C106 H106 121.1 . . ?
C66 C65 H65 120.8 . . ?
C64 C65 C66 118.4(6) . . ?
C64 C65 H65 120.8 . . ?
C157 C156 F17 119.4(7) . . ?
C155 C156 F17 118.6(7) . . ?
C155 C156 C157 122.0(7) . . ?
C116 C117 H117 120.8 . . ?
C118 C117 C116 118.4(7) . . ?
C118 C117 H117 120.8 . . ?
C152 C151 H151 120.1 . . ?
C150 C151 C152 119.7(5) . . ?
C150 C151 H151 120.1 . . ?
F10 C64 C63 116.6(7) . . ?
C65 C64 F10 120.0(6) . . ?
C65 C64 C63 123.4(6) . . ?
C55 C60 H60 119.5 . . ?
C55 C60 C59 121.0(6) . . ?
C59 C60 H60 119.5 . . ?
C37 C42 H42 119.4 . . ?
C37 C42 C41 121.1(6) . . ?
C41 C42 H42 119.4 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(7) . . ?
C32 C31 H31 119.8 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.5(6) . . ?
C39 C38 H38 119.3 . . ?
C79 C78 H78 121.4 . . ?
C77 C78 C79 117.2(6) . . ?
C77 C78 H78 121.4 . . ?
C120 C119 H119 121.0 . . ?
C118 C119 C120 118.0(6) . . ?
C118 C119 H119 121.0 . . ?
F20 C143 C142 117.5(7) . . ?
C144 C143 F20 120.0(6) . . ?
C144 C143 C142 122.5(6) . . ?
C147 C148 C149 121.6(5) . . ?
C147 C148 H148 119.2 . . ?
C149 C148 H148 119.2 . . ?
C30 C35 H35 118.8 . . ?
C34 C35 C30 122.4(7) . . ?
C34 C35 H35 118.8 . . ?
F13 C118 C117 119.3(7) . . ?
F13 C118 C119 118.4(7) . . ?
C117 C118 C119 122.3(6) . . ?
C46 C45 C44 117.4(6) . . ?
C46 C45 H45 121.3 . . ?
C44 C45 H45 121.3 . . ?
F14 C111 C112 118.9(7) . . ?
C110 C111 F14 118.6(7) . . ?
C110 C111 C112 122.5(6) . . ?
C139 C138 H138 120.7 . . ?
C137 C138 C139 118.6(8) . . ?
C137 C138 H138 120.7 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.1(6) . . ?
C40 C39 H39 120.4 . . ?
C60 C59 H59 121.2 . . ?
C58 C59 C60 117.7(7) . . ?
C58 C59 H59 121.2 . . ?
F9 C58 C59 118.7(8) . . ?
F9 C58 C57 117.9(7) . . ?
C59 C58 C57 123.4(7) . . ?
C109 C110 H110 120.8 . . ?
C111 C110 C109 118.5(7) . . ?
C111 C110 H110 120.8 . . ?
C145 C144 H144 120.3 . . ?
C143 C144 C145 119.5(6) . . ?
C143 C144 H144 120.3 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C12 C11 C10 113.1(7) . . ?
H11A C11 H11B 107.8 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C42 C41 H41 120.7 . . ?
C40 C41 C42 118.7(7) . . ?
C40 C41 H41 120.7 . . ?
C25 C26 H26 121.4 . . ?
C25 C26 C27 117.3(7) . . ?
C27 C26 H26 121.4 . . ?
C8 C9 H9A 107.9 . . ?
C8 C9 H9B 107.9 . . ?
C8 C9 C10 117.8(8) . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
F3 C33 C32 120.4(9) . . ?
F3 C33 C34 118.2(8) . . ?
C32 C33 C34 121.4(7) . . ?
F5 C40 C39 119.5(7) . . ?
F5 C40 C41 118.6(7) . . ?
C39 C40 C41 121.9(7) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
F2 C27 C28 118.2(7) . . ?
F2 C27 C26 118.9(7) . . ?
C28 C27 C26 122.8(6) . . ?
C56 C57 C58 117.2(7) . . ?
C56 C57 H57 121.4 . . ?
C58 C57 H57 121.4 . . ?
C135 C136 H136 120.8 . . ?
C137 C136 C135 118.3(7) . . ?
C137 C136 H136 120.8 . . ?
C35 C34 C33 117.8(7) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C153 C154 H154 119.9 . . ?
C153 C154 C155 120.2(7) . . ?
C155 C154 H154 119.9 . . ?
F19 C137 C138 118.1(9) . . ?
C136 C137 F19 119.1(8) . . ?
C136 C137 C138 122.8(8) . . ?
C156 C155 C154 119.9(7) . . ?
C156 C155 H155 120.0 . . ?
C154 C155 H155 120.0 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 C11 113.9(6) . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C91 C90 H90A 109.4 . . ?
C91 C90 H90B 109.4 . . ?
C91 C90 C89 111.1(9) . . ?
H90A C90 H90B 108.0 . . ?
C89 C90 H90A 109.4 . . ?
C89 C90 H90B 109.4 . . ?
C87 C88 H88A 107.1 . . ?
C87 C88 H88B 107.1 . . ?
H88A C88 H88B 106.8 . . ?
C89 C88 C87 120.9(11) . . ?
C89 C88 H88A 107.1 . . ?
C89 C88 H88B 107.1 . . ?
H15A C159 H15B 109.5 . . ?
H15A C159 H15C 109.5 . . ?
H15B C159 H15C 109.5 . . ?
C160 C159 H15A 109.5 . . ?
C160 C159 H15B 109.5 . . ?
C160 C159 H15C 109.5 . . ?
C90 C89 H89A 108.5 . . ?
C90 C89 H89B 108.5 . . ?
C88 C89 C90 115.3(8) . . ?
C88 C89 H89A 108.5 . . ?
C88 C89 H89B 108.5 . . ?
H89A C89 H89B 107.5 . . ?
O1 C161 H16A 108.3 . . ?
O1 C161 H16B 108.3 . . ?
H16A C161 H16B 107.4 . . ?
C162 C161 O1 116.1(13) . . ?
C162 C161 H16A 108.3 . . ?
C162 C161 H16B 108.3 . . ?
O1 C160 C159 108.3(9) . . ?
O1 C160 H16C 110.0 . . ?
O1 C160 H16D 110.0 . . ?
C159 C160 H16C 110.0 . . ?
C159 C160 H16D 110.0 . . ?
H16C C160 H16D 108.4 . . ?
C161 C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
C161 C162 H16G 109.5 . . ?
H16E C162 H16F 109.5 . . ?
H16E C162 H16G 109.5 . . ?
H16F C162 H16G 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.3337(13) . ?
Co1 Cl2 2.2452(14) . ?
Co1 N2 2.042(4) . ?
Co1 N3 2.160(4) . ?
Co1 N1 2.179(4) . ?
Co2 Cl3 2.2434(14) . ?
Co2 Cl4 2.3159(14) . ?
Co2 N4 2.179(4) . ?
Co2 N5 2.047(4) . ?
Co2 N6 2.178(4) . ?
F6 C49 1.366(5) . ?
F11 C96 1.356(6) . ?
F16 C128 1.349(5) . ?
F1 C18 1.348(6) . ?
F4 C46 1.379(6) . ?
F18 C150 1.367(6) . ?
F15 C105 1.372(6) . ?
N4 C80 1.308(6) . ?
N4 C95 1.413(6) . ?
N2 C14 1.328(6) . ?
N2 C15 1.344(6) . ?
N3 C13 1.279(6) . ?
N3 C17 1.432(6) . ?
F7 C77 1.379(7) . ?
N5 C93 1.307(7) . ?
N5 C94 1.359(6) . ?
N6 C92 1.281(7) . ?
N6 C127 1.437(6) . ?
N1 C1 1.295(6) . ?
N1 C16 1.416(6) . ?
F10 C64 1.368(7) . ?
F12 C124 1.360(7) . ?
F20 C143 1.356(7) . ?
F8 C71 1.366(7) . ?
F17 C156 1.380(8) . ?
F13 C118 1.352(8) . ?
C53 C54 1.529(6) . ?
C53 C52 1.391(6) . ?
C53 C17 1.393(6) . ?
C13 C14 1.499(6) . ?
C13 C12 1.501(7) . ?
C49 C50 1.362(6) . ?
C49 C17 1.390(6) . ?
F14 C111 1.372(8) . ?
F5 C40 1.356(8) . ?
C54 H54 0.9800 . ?
C54 C61 1.521(7) . ?
C54 C55 1.521(8) . ?
F2 C27 1.369(7) . ?
C14 C8 1.402(7) . ?
C92 C93 1.502(7) . ?
C92 C91 1.485(8) . ?
F9 C58 1.369(8) . ?
C15 C1 1.467(7) . ?
C15 C6 1.411(6) . ?
C18 C16 1.393(7) . ?
C18 C19 1.388(7) . ?
C96 C95 1.394(7) . ?
C96 C97 1.369(7) . ?
C1 C2 1.494(6) . ?
C80 C94 1.470(8) . ?
C80 C81 1.495(7) . ?
C73 H73 0.9300 . ?
C73 C68 1.382(8) . ?
C73 C72 1.398(8) . ?
C52 H52 0.9300 . ?
C52 C51 1.394(6) . ?
C129 H129 0.9300 . ?
C129 C130 1.381(6) . ?
C129 C128 1.395(7) . ?
C6 C7 1.374(8) . ?
C6 C5 1.511(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.518(8) . ?
C16 C22 1.387(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.393(6) . ?
C95 C100 1.403(7) . ?
C147 C146 1.528(7) . ?
C147 C152 1.380(7) . ?
C147 C148 1.387(8) . ?
C51 C67 1.513(6) . ?
C133 H133 0.9800 . ?
C133 C132 1.532(6) . ?
C133 C140 1.514(7) . ?
C133 C134 1.525(8) . ?
C67 H67 0.9800 . ?
C67 C74 1.536(7) . ?
C67 C68 1.530(7) . ?
C93 C87 1.424(8) . ?
C127 C128 1.377(7) . ?
C127 C132 1.397(6) . ?
C130 C131 1.396(6) . ?
C130 C146 1.520(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.509(8) . ?
C4 C5 1.524(8) . ?
C61 C62 1.366(8) . ?
C61 C66 1.384(7) . ?
C99 H99 0.9300 . ?
C99 C100 1.362(7) . ?
C99 C98 1.395(7) . ?
F3 C33 1.357(9) . ?
C94 C85 1.406(7) . ?
C102 C101 1.526(7) . ?
C102 C103 1.394(8) . ?
C102 C107 1.378(8) . ?
C132 C131 1.372(7) . ?
C74 C75 1.387(7) . ?
C74 C79 1.396(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(7) . ?
C131 H131 0.9300 . ?
C8 C7 1.403(7) . ?
C8 C9 1.494(9) . ?
C68 C69 1.395(7) . ?
C97 H97 0.9300 . ?
C97 C98 1.390(7) . ?
F19 C137 1.360(9) . ?
C146 H146 0.9800 . ?
C146 C153 1.537(8) . ?
C20 C21 1.401(7) . ?
C20 C23 1.522(7) . ?
C101 H101 0.9800 . ?
C101 C108 1.537(7) . ?
C101 C100 1.533(7) . ?
C85 C86 1.393(9) . ?
C85 C84 1.495(7) . ?
C140 C145 1.395(7) . ?
C140 C141 1.381(8) . ?
C108 C113 1.377(8) . ?
C108 C109 1.383(8) . ?
C104 H104 0.9300 . ?
C104 C103 1.390(8) . ?
C104 C105 1.357(9) . ?
C134 C139 1.382(9) . ?
C134 C135 1.383(8) . ?
C22 C21 1.400(7) . ?
C22 C36 1.527(7) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.539(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.541(7) . ?
C72 H72 0.9300 . ?
C72 C71 1.377(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C21 H21 0.9300 . ?
C153 C158 1.385(8) . ?
C153 C154 1.389(9) . ?
C46 C47 1.352(9) . ?
C46 C45 1.344(9) . ?
C98 C114 1.540(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.521(9) . ?
C158 H158 0.9300 . ?
C158 C157 1.365(9) . ?
C145 H145 0.9300 . ?
C145 C144 1.399(8) . ?
C24 C23 1.532(8) . ?
C24 C29 1.403(8) . ?
C24 C25 1.394(8) . ?
C7 H7 0.9300 . ?
C23 H23 0.9800 . ?
C23 C30 1.520(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C47 H47 0.9300 . ?
C47 C48 1.387(8) . ?
C75 H75 0.9300 . ?
C75 C76 1.381(8) . ?
C43 C36 1.524(7) . ?
C43 C48 1.392(8) . ?
C43 C44 1.359(8) . ?
C36 H36 0.9800 . ?
C36 C37 1.516(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.388(8) . ?
C71 C70 1.357(9) . ?
C103 H103 0.9300 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.517(8) . ?
C113 H113 0.9300 . ?
C113 C112 1.387(8) . ?
C79 H79 0.9300 . ?
C79 C78 1.380(8) . ?
C105 C106 1.367(10) . ?
C115 C116 1.379(8) . ?
C115 C114 1.523(8) . ?
C115 C120 1.380(9) . ?
C157 H157 0.9300 . ?
C157 C156 1.371(10) . ?
C30 C31 1.395(9) . ?
C30 C35 1.387(9) . ?
O1 C161 1.496(13) . ?
O1 C160 1.364(11) . ?
C126 H126 0.9300 . ?
C126 C121 1.377(8) . ?
C126 C125 1.377(9) . ?
C55 C56 1.383(8) . ?
C55 C60 1.392(8) . ?
C152 H152 0.9300 . ?
C152 C151 1.402(8) . ?
C48 H48 0.9300 . ?
C141 H141 0.9300 . ?
C141 C142 1.397(8) . ?
C150 C149 1.371(8) . ?
C150 C151 1.335(9) . ?
C69 H69 0.9300 . ?
C69 C70 1.377(9) . ?
C109 H109 0.9300 . ?
C109 C110 1.391(9) . ?
C66 H66 0.9300 . ?
C66 C65 1.390(8) . ?
C139 H139 0.9300 . ?
C139 C138 1.404(10) . ?
C107 H107 0.9300 . ?
C107 C106 1.415(8) . ?
C121 C114 1.522(8) . ?
C121 C122 1.398(8) . ?
C125 H125 0.9300 . ?
C125 C124 1.383(9) . ?
C86 H86 0.9300 . ?
C86 C87 1.391(9) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C112 H112 0.9300 . ?
C112 C111 1.376(10) . ?
C87 C88 1.502(10) . ?
C116 H116 0.9300 . ?
C116 C117 1.387(8) . ?
C114 H114 0.9800 . ?
C142 H142 0.9300 . ?
C142 C143 1.368(10) . ?
C123 H123 0.9300 . ?
C123 C122 1.392(9) . ?
C123 C124 1.346(10) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C90 1.416(10) . ?
C37 C42 1.376(8) . ?
C37 C38 1.392(8) . ?
C77 C76 1.351(9) . ?
C77 C78 1.376(9) . ?
C149 H149 0.9300 . ?
C149 C148 1.394(8) . ?
C135 H135 0.9300 . ?
C135 C136 1.403(10) . ?
C70 H70 0.9300 . ?
C122 H122 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.405(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.373(10) . ?
C63 H63 0.9300 . ?
C63 C64 1.384(10) . ?
C29 H29 0.9300 . ?
C29 C28 1.371(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.370(10) . ?
C120 H120 0.9300 . ?
C120 C119 1.384(10) . ?
C76 H76 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.374(9) . ?
C106 H106 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.334(10) . ?
C156 C155 1.321(11) . ?
C117 H117 0.9300 . ?
C117 C118 1.356(10) . ?
C151 H151 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.399(9) . ?
C42 H42 0.9300 . ?
C42 C41 1.390(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(9) . ?
C78 H78 0.9300 . ?
C119 H119 0.9300 . ?
C119 C118 1.373(10) . ?
C143 C144 1.343(10) . ?
C148 H148 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.363(10) . ?
C45 H45 0.9300 . ?
C111 C110 1.354(10) . ?
C138 H138 0.9300 . ?
C138 C137 1.368(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.358(11) . ?
C59 H59 0.9300 . ?
C59 C58 1.370(11) . ?
C58 C57 1.377(11) . ?
C110 H110 0.9300 . ?
C144 H144 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.524(11) . ?
C41 H41 0.9300 . ?
C41 C40 1.362(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.506(12) . ?
C33 C32 1.362(11) . ?
C33 C34 1.398(12) . ?
C32 H32 0.9300 . ?
C57 H57 0.9300 . ?
C136 H136 0.9300 . ?
C136 C137 1.350(12) . ?
C34 H34 0.9300 . ?
C154 H154 0.9300 . ?
C154 C155 1.402(11) . ?
C155 H155 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C89 1.607(17) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.357(16) . ?
C159 H15A 0.9600 . ?
C159 H15B 0.9600 . ?
C159 H15C 0.9600 . ?
C159 C160 1.529(16) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C161 H16A 0.9700 . ?
C161 H16B 0.9700 . ?
C161 C162 1.394(18) . ?
C160 H16C 0.9700 . ?
C160 H16D 0.9700 . ?
C162 H16E 0.9600 . ?
C162 H16F 0.9600 . ?
C162 H16G 0.9600 . ?
