# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co4
_database_code_depnum_ccdc_archive 'CCDC 1998230'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C79 H57 Cl4 Co F8 N3)'
_chemical_formula_sum            'C158 H114 Cl8 Co2 F16 N6'
_chemical_formula_weight         2802.01
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H F N  Cl'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.65280(10)
_cell_length_b                   25.4947(2)
_cell_length_c                   35.8638(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.8590(10)
_cell_angle_gamma                90
_cell_volume                     15083.25(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41190
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.2960
_cell_measurement_theta_min      2.6700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58743
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            108973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.583
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50    1.42    --  -47.20  27.00 -65.00   50
  2  ω    -92.00 -67.00   0.50    5.70    --  -99.00  27.00 -65.00   50
  3  ω    -67.00 -42.00   0.50    5.70    --  -99.00 125.00 -30.00   50
  4  ω   -107.00 -82.00   0.50    5.70    --  -99.00 125.00 -30.00   50
  5  ω   -109.00 -27.00   0.50    5.70    --  -99.00  45.00 150.00  164
  6  ω   -105.00 -36.00   0.50    1.42    --  -47.20 -27.00 132.00  138
  7  ω     37.00 113.00   0.50    1.42    --   47.20  27.00 -65.00  152
  8  ω     94.00 169.00   0.50    5.70    --  103.25  27.00 -65.00  150
  9  ω     93.00 169.00   0.50    5.70    --  103.25  30.00   0.00  152
 10  ω     83.00 109.00   0.50    5.70    --  103.25 -94.00 -90.00   52
 11  ω     28.00 116.00   0.50    5.70    --  103.25 -30.00   0.00  176
 12  ω     70.00 103.00   0.50    5.70    --  103.25 -94.00  90.00   66
 13  ω     53.00 114.00   0.50    5.70    --  103.25 -27.00 132.00  122
 14  ω     21.00  94.00   0.50    1.42    --   47.20-125.00   0.00  146
 15  ω     32.00 110.00   0.50    5.70    --  103.25 -45.00 -60.00  156
 16  ω     -7.00  55.00   0.50    1.42    --   47.20 -27.00 132.00  124
 17  ω   -114.00 -88.00   0.50    5.70    --  -99.00 -27.00 132.00   52
 18  ω   -166.00 -88.00   0.50    5.70    --  -99.00 -45.00   0.00  156
;
_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      0.0034902000
_diffrn_orient_matrix_UB_12      -0.0179574000
_diffrn_orient_matrix_UB_13      -0.0407519000
_diffrn_orient_matrix_UB_21      0.0910956000
_diffrn_orient_matrix_UB_22      -0.0119250000
_diffrn_orient_matrix_UB_23      0.0100860000
_diffrn_orient_matrix_UB_31      -0.0204606000
_diffrn_orient_matrix_UB_32      -0.0564353000
_diffrn_orient_matrix_UB_33      0.0108296000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23170
_reflns_number_total             30074
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1748
_refine_ls_number_reflns         30074
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+13.9753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C055-C82 = C82-C83 = C83-C84 = C055-C053 = C053-C85 = C85-C84 = C9-C0AA = C10-
 C9 = C11-C10 = C1AA-C0AA = C1AA-C12 = C11-C12
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C77, C78
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C9 \\sim C12 \\sim C10 \\sim C11 \\sim C1AA \\sim C0AA: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C85 \\sim C82 \\sim C053 \\sim C055 \\sim C84 \\sim C83: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C9) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C85) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C053) \\sim Ueq, Uanis(C055)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(H85C)=Sof(H85D)=Sof(H82C)=Sof(H82D)=Sof(H9BC)=Sof(H9BD)=Sof(H12C)=
 Sof(H12D)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C84)=
 Sof(H84A)=Sof(H84B)=Sof(C83)=Sof(H83A)=Sof(H83B)=1-FVAR(1)
 Sof(H85A)=Sof(H85B)=Sof(H82A)=Sof(H82B)=Sof(H9AA)=Sof(H9AB)=Sof(H12A)=
 Sof(H12B)=Sof(C053)=Sof(H05A)=Sof(H05B)=Sof(C055)=Sof(H05C)=Sof(H05D)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C114(H114), C36(H36), C101(H101), C54(H54), C23(H23), C146(H146), C133(H133),
 C67(H67)
6.b Secondary CH2 refined with riding coordinates:
 C92(H92A,H92B), C5(H5A,H5B), C91(H91A,H91B), C89(H89A,H89B), C2(H2A,H2B),
 C90(H90A,H90B), C3(H3A,H3B), C4(H4A,H4B), C85(H85A,H85B), C85(H85C,H85D),
 C82(H82A,H82B), C82(H82C,H82D), C9(H9BC,H9BD), C9(H9AA,H9AB), C12(H12A,H12B),
 C12(H12C,H12D), C053(H05A,H05B), C055(H05C,H05D), C10(H10A,H10B), C11(H11A,
 H11B), C1AA(H1AA,H1AB), C0AA(H0AA,H0AB), C84(H84A,H84B), C83(H83A,H83B)
6.c Aromatic/amide H refined with riding coordinates:
 C99(H99), C42(H42), C21(H21), C97(H97), C107(H107), C19(H19), C87(H87),
 C41(H41), C38(H38), C52(H52), C116(H116), C48(H48), C50(H50), C113(H113),
 C120(H120), C103(H103), C106(H106), C129(H129), C131(H131), C117(H117),
 C39(H39), C152(H152), C7(H7), C104(H104), C62(H62), C44(H44), C29(H29),
 C119(H119), C112(H112), C139(H139), C151(H151), C47(H47), C109(H109), C25(H25),
  C79(H79), C138(H138), C126(H126), C135(H135), C136(H136), C32(H32), C31(H31),
 C66(H66), C78(H78), C60(H60), C75(H75), C154(H154), C56(H56), C26(H26),
 C63(H63), C141(H141), C35(H35), C45(H45), C122(H122), C148(H148), C28(H28),
 C65(H65), C158(H158), C76(H76), C125(H125), C57(H57), C110(H110), C59(H59),
 C155(H155), C157(H157), C145(H145), C149(H149), C142(H142), C34(H34),
 C123(H123), C144(H144), C73(H73), C69(H69), C72(H72), C70(H70)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.86874(3) 0.85522(2) 0.70054(2) 0.04371(12) Uani 1 1 d . . . . .
Co2 Co 0.60635(3) 0.34894(2) 0.70502(2) 0.04089(11) Uani 1 1 d . . . . .
Cl5 Cl 0.49983(4) 0.29263(3) 0.68768(2) 0.05082(17) Uani 1 1 d . . . . .
Cl1 Cl 0.96250(5) 0.80054(3) 0.67944(2) 0.05815(19) Uani 1 1 d . . . . .
Cl7 Cl 0.78267(5) 0.37939(3) 0.79743(3) 0.0638(2) Uani 1 1 d . . . . .
Cl8 Cl 0.70345(6) 0.48868(3) 0.66884(2) 0.0641(2) Uani 1 1 d . . . . .
Cl3 Cl 0.74616(5) 0.87735(3) 0.79270(3) 0.0646(2) Uani 1 1 d . . . . .
Cl4 Cl 0.75695(5) 0.99999(3) 0.67630(2) 0.0641(2) Uani 1 1 d . . . . .
Cl6 Cl 0.72519(5) 0.32502(4) 0.68791(3) 0.0653(2) Uani 1 1 d . . . . .
Cl2 Cl 0.73954(5) 0.83416(4) 0.68222(3) 0.0700(2) Uani 1 1 d . . . . .
F8 F 0.67664(15) 0.47727(7) 0.75820(6) 0.0746(6) Uani 1 1 d . . . . .
F11 F 0.57982(14) 0.05573(9) 0.65633(7) 0.0870(7) Uani 1 1 d . . . . .
N6 N 0.62650(13) 0.33006(8) 0.76434(6) 0.0392(5) Uani 1 1 d . . . . .
N1 N 0.88262(14) 0.83010(9) 0.75851(7) 0.0444(5) Uani 1 1 d . . . . .
N2 N 0.95312(15) 0.90551(9) 0.72778(7) 0.0463(5) Uani 1 1 d . . . . .
N4 N 0.57371(16) 0.40764(9) 0.66149(6) 0.0467(6) Uani 1 1 d . . . . .
N5 N 0.53713(14) 0.40206(9) 0.72896(6) 0.0413(5) Uani 1 1 d . . . . .
N3 N 0.87614(15) 0.91886(10) 0.66089(7) 0.0498(6) Uani 1 1 d . . . . .
F10 F 0.83880(17) -0.02110(8) 0.77290(9) 0.0977(8) Uani 1 1 d . . . . .
F7 F 0.65272(19) 0.69280(13) 0.96540(6) 0.1104(10) Uani 1 1 d . . . . .
F1 F 0.3699(2) 0.79489(12) 0.57704(8) 0.1110(9) Uani 1 1 d . . . . .
F14 F 0.62544(19) 0.15112(12) 0.52956(8) 0.1093(10) Uani 1 1 d . . . . .
F12 F 0.37214(17) 0.20426(13) 0.86776(8) 0.1128(10) Uani 1 1 d . . . . .
F6 F 0.84960(19) 0.55801(12) 0.64345(10) 0.1232(12) Uani 1 1 d . . . . .
C100 C 0.67418(16) 0.24006(10) 0.77851(8) 0.0406(6) Uani 1 1 d . . . . .
C99 C 0.73690(17) 0.20622(11) 0.79206(8) 0.0432(6) Uani 1 1 d . . . . .
H99 H 0.727560 0.170249 0.791078 0.052 Uiso 1 1 calc R . . . .
F2 F 0.6550(3) 0.97476(13) 0.39598(7) 0.1312(13) Uani 1 1 d . . . . .
C20 C 0.71732(18) 0.72216(11) 0.79520(8) 0.0448(6) Uani 1 1 d . . . . .
C37 C 0.66359(16) 0.62888(11) 0.79608(8) 0.0413(6) Uani 1 1 d . . . . .
F15 F 0.6621(2) 0.37298(14) 0.39348(7) 0.1273(12) Uani 1 1 d . . . . .
C98 C 0.81329(17) 0.22455(11) 0.80705(8) 0.0421(6) Uani 1 1 d . . . . .
C93 C 0.58249(17) 0.35539(10) 0.78508(8) 0.0395(6) Uani 1 1 d . . . . .
C42 C 0.67964(18) 0.58772(11) 0.82114(9) 0.0476(7) Uani 1 1 d . . . . .
H42 H 0.687586 0.594426 0.846868 0.057 Uiso 1 1 calc R . . . .
C94 C 0.52422(17) 0.39375(10) 0.76461(7) 0.0394(6) Uani 1 1 d . . . . .
C115 C 0.86946(17) 0.13144(11) 0.80949(9) 0.0458(7) Uani 1 1 d . . . . .
C88 C 0.46158(18) 0.41906(11) 0.77951(8) 0.0445(6) Uani 1 1 d . . . . .
C114 C 0.88373(17) 0.18876(11) 0.82139(8) 0.0430(6) Uani 1 1 d . . . . .
H114 H 0.929411 0.200722 0.809028 0.052 Uiso 1 1 calc R . . . .
C95 C 0.68763(17) 0.29424(10) 0.78032(8) 0.0410(6) Uani 1 1 d . . . . .
C36 C 0.65580(17) 0.68545(11) 0.80902(8) 0.0434(6) Uani 1 1 d . . . . .
H36 H 0.602370 0.697615 0.797381 0.052 Uiso 1 1 calc R . . . .
C15 C 0.98537(17) 0.89327(11) 0.76302(8) 0.0451(6) Uani 1 1 d . . . . .
C21 C 0.78383(18) 0.70487(11) 0.77946(9) 0.0475(7) Uani 1 1 d . . . . .
H21 H 0.791315 0.668997 0.776739 0.057 Uiso 1 1 calc R . . . .
C22 C 0.84008(18) 0.73938(11) 0.76753(9) 0.0460(6) Uani 1 1 d . . . . .
C102 C 0.59394(16) 0.17226(11) 0.73655(8) 0.0428(6) Uani 1 1 d . . . . .
C43 C 0.65603(19) 0.68991(11) 0.85127(9) 0.0486(7) Uani 1 1 d . . . . .
C6 C 1.05679(19) 0.91758(12) 0.77962(9) 0.0511(7) Uani 1 1 d . . . . .
C17 C 0.8139(2) 0.92873(13) 0.63019(8) 0.0518(7) Uani 1 1 d . . . . .
C97 C 0.82607(17) 0.27844(11) 0.80853(8) 0.0454(6) Uani 1 1 d . . . . .
H97 H 0.876486 0.291647 0.818550 0.054 Uiso 1 1 calc R . . . .
C107 C 0.54845(18) 0.12744(11) 0.73965(9) 0.0492(7) Uani 1 1 d . . . . .
H107 H 0.519851 0.123834 0.760034 0.059 Uiso 1 1 calc R . . . .
C19 C 0.70584(18) 0.77612(11) 0.79880(9) 0.0484(7) Uani 1 1 d . . . . .
H19 H 0.661048 0.788655 0.808940 0.058 Uiso 1 1 calc R . . . .
C101 C 0.59075(16) 0.22012(11) 0.76168(8) 0.0425(6) Uani 1 1 d . . . . .
H101 H 0.567751 0.248126 0.744777 0.051 Uiso 1 1 calc R . . . .
C87 C 0.4131(2) 0.45207(13) 0.75501(9) 0.0541(8) Uani 1 1 d . . . . .
H87 H 0.370007 0.469117 0.763826 0.065 Uiso 1 1 calc R . . . .
C16 C 0.82877(17) 0.79319(11) 0.77211(8) 0.0440(6) Uani 1 1 d . . . . .
C1 C 0.93787(18) 0.85321(11) 0.78103(8) 0.0448(6) Uani 1 1 d . . . . .
C108 C 0.53392(17) 0.21540(12) 0.79110(9) 0.0477(7) Uani 1 1 d . . . . .
C92 C 0.5912(2) 0.35186(12) 0.82726(8) 0.0487(7) Uani 1 1 d . . . . .
H92A H 0.640285 0.332767 0.836439 0.058 Uiso 1 1 calc R . . . .
H92B H 0.545568 0.332611 0.834592 0.058 Uiso 1 1 calc R . . . .
C54 C 0.6016(2) 0.94515(13) 0.54688(8) 0.0560(8) Uani 1 1 d . . . . .
H54 H 0.576399 0.978457 0.552463 0.067 Uiso 1 1 calc R . . . .
C41 C 0.6840(2) 0.53651(12) 0.80835(10) 0.0546(8) Uani 1 1 d . . . . .
H41 H 0.695059 0.508984 0.825291 0.065 Uiso 1 1 calc R . . . .
C38 C 0.65207(18) 0.61777(12) 0.75769(9) 0.0481(7) Uani 1 1 d . . . . .
H38 H 0.641199 0.645039 0.740514 0.058 Uiso 1 1 calc R . . . .
C51 C 0.6789(2) 0.94140(13) 0.57483(9) 0.0556(8) Uani 1 1 d . . . . .
C18 C 0.76074(19) 0.81047(11) 0.78737(9) 0.0484(7) Uani 1 1 d . . . . .
C127 C 0.6164(2) 0.41192(12) 0.62962(8) 0.0497(7) Uani 1 1 d . . . . .
C52 C 0.7408(2) 0.90594(14) 0.57002(9) 0.0599(8) Uani 1 1 d . . . . .
H52 H 0.737274 0.886824 0.547777 0.072 Uiso 1 1 calc R . . . .
C96 C 0.76455(18) 0.31225(11) 0.79525(9) 0.0465(7) Uani 1 1 d . . . . .
C121 C 0.91084(19) 0.19518(12) 0.86344(9) 0.0508(7) Uani 1 1 d . . . . .
C80 C 0.4917(2) 0.43502(12) 0.70610(8) 0.0499(7) Uani 1 1 d . . . . .
F3 F 0.7271(2) 0.68653(13) 0.50863(10) 0.1383(13) Uani 1 1 d . . . . .
C116 C 0.85956(19) 0.11955(12) 0.77142(10) 0.0536(7) Uani 1 1 d . . . . .
H116 H 0.859617 0.146479 0.753929 0.064 Uiso 1 1 calc R . . . .
C81 C 0.5211(2) 0.44132(13) 0.66858(9) 0.0559(8) Uani 1 1 d . . . . .
C49 C 0.7527(2) 0.96409(12) 0.63476(9) 0.0525(7) Uani 1 1 d . . . . .
C23 C 0.91349(18) 0.71977(12) 0.75060(10) 0.0507(7) Uani 1 1 d . . . . .
H23 H 0.928797 0.748531 0.734868 0.061 Uiso 1 1 calc R . . . .
C40 C 0.6721(2) 0.52732(12) 0.77088(10) 0.0527(7) Uani 1 1 d . . . . .
C48 C 0.5842(2) 0.68514(11) 0.86601(9) 0.0506(7) Uani 1 1 d . . . . .
H48 H 0.535980 0.681272 0.849818 0.061 Uiso 1 1 calc R . . . .
C5 C 1.0954(2) 0.90589(15) 0.81945(10) 0.0651(9) Uani 1 1 d . . . . .
H5A H 1.106621 0.868597 0.821642 0.078 Uiso 1 1 calc R . . . .
H5B H 1.146772 0.924261 0.824218 0.078 Uiso 1 1 calc R . . . .
F5 F 1.18870(18) 0.68654(17) 0.85759(10) 0.1449(14) Uani 1 1 d . . . . .
C50 C 0.6855(2) 0.97074(13) 0.60753(9) 0.0535(7) Uani 1 1 d . . . . .
H50 H 0.645370 0.994747 0.611300 0.064 Uiso 1 1 calc R . . . .
C146 C 0.7813(2) 0.40789(14) 0.54612(9) 0.0606(9) Uani 1 1 d . . . . .
H146 H 0.807201 0.442442 0.546551 0.073 Uiso 1 1 calc R . . . .
C61 C 0.5411(2) 0.90307(14) 0.55380(8) 0.0571(8) Uani 1 1 d . . . . .
C130 C 0.7191(2) 0.41124(13) 0.57337(8) 0.0580(8) Uani 1 1 d . . . . .
C24 C 0.89355(19) 0.67359(12) 0.72406(10) 0.0535(7) Uani 1 1 d . . . . .
C14 C 0.98503(19) 0.94094(13) 0.70719(9) 0.0544(8) Uani 1 1 d . . . . .
C113 C 0.45896(19) 0.23955(13) 0.78499(10) 0.0556(8) Uani 1 1 d . . . . .
H113 H 0.445323 0.258875 0.763046 0.067 Uiso 1 1 calc R . . . .
C55 C 0.6178(2) 0.94969(14) 0.50566(9) 0.0582(8) Uani 1 1 d . . . . .
C86 C 0.4258(2) 0.46075(14) 0.71810(9) 0.0598(9) Uani 1 1 d . . . . .
C128 C 0.6822(2) 0.44621(12) 0.63091(8) 0.0545(8) Uani 1 1 d . . . . .
C120 C 0.8681(2) 0.09062(13) 0.83483(11) 0.0607(8) Uani 1 1 d . . . . .
H120 H 0.875048 0.097840 0.860488 0.073 Uiso 1 1 calc R . . . .
C105 C 0.5872(2) 0.09347(13) 0.68355(11) 0.0598(9) Uani 1 1 d . . . . .
C91 C 0.5946(2) 0.40630(13) 0.84513(9) 0.0548(8) Uani 1 1 d . . . . .
H91A H 0.626381 0.404359 0.869868 0.066 Uiso 1 1 calc R . . . .
H91B H 0.622316 0.429918 0.829943 0.066 Uiso 1 1 calc R . . . .
C103 C 0.63797(19) 0.17568(13) 0.70631(9) 0.0542(7) Uani 1 1 d . . . . .
H103 H 0.669868 0.205113 0.703916 0.065 Uiso 1 1 calc R . . . .
C106 C 0.5446(2) 0.08764(12) 0.71290(11) 0.0582(8) Uani 1 1 d . . . . .
H106 H 0.513538 0.057767 0.715119 0.070 Uiso 1 1 calc R . . . .
C129 C 0.7334(2) 0.44611(13) 0.60362(9) 0.0575(8) Uani 1 1 d . . . . .
H129 H 0.777084 0.469108 0.605389 0.069 Uiso 1 1 calc R . . . .
F16 F 1.0398(2) 0.26940(16) 0.59216(10) 0.1452(14) Uani 1 1 d . . . . .
C13 C 0.9342(2) 0.95175(14) 0.67034(10) 0.0587(8) Uani 1 1 d . . . . .
C131 C 0.6519(2) 0.37842(14) 0.57134(9) 0.0604(9) Uani 1 1 d . . . . .
H131 H 0.640363 0.356503 0.550568 0.072 Uiso 1 1 calc R . . . .
C117 C 0.8495(2) 0.06804(14) 0.75896(11) 0.0645(9) Uani 1 1 d . . . . .
H117 H 0.843659 0.060184 0.733412 0.077 Uiso 1 1 calc R . . . .
C30 C 0.9857(2) 0.71141(13) 0.78059(11) 0.0576(8) Uani 1 1 d . . . . .
C89 C 0.4441(2) 0.41133(14) 0.81898(9) 0.0555(8) Uani 1 1 d . . . . .
H89A H 0.433509 0.374418 0.822715 0.067 Uiso 1 1 calc R . . . .
H89B H 0.395199 0.430545 0.822183 0.067 Uiso 1 1 calc R . . . .
F9 F 0.9900(2) 0.21044(19) 0.97623(7) 0.1654(19) Uani 1 1 d . . . . .
C147 C 0.7460(2) 0.39798(14) 0.50539(9) 0.0620(9) Uani 1 1 d . . . . .
C39 C 0.6565(2) 0.56742(13) 0.74476(9) 0.0535(7) Uani 1 1 d . . . . .
H39 H 0.649124 0.560308 0.719088 0.064 Uiso 1 1 calc R . . . .
C74 C 0.8355(2) 0.81076(16) 0.56956(10) 0.0647(9) Uani 1 1 d . . . . .
C152 C 0.7241(2) 0.34812(15) 0.49214(9) 0.0638(9) Uani 1 1 d . . . . .
H152 H 0.729272 0.319959 0.508784 0.077 Uiso 1 1 calc R . . . .
C7 C 1.0916(2) 0.95293(15) 0.75737(10) 0.0636(9) Uani 1 1 d . . . . .
H7 H 1.140079 0.968819 0.767291 0.076 Uiso 1 1 calc R . . . .
C2 C 0.9531(2) 0.84505(13) 0.82268(9) 0.0576(8) Uani 1 1 d . . . . .
H2A H 1.003092 0.825498 0.829040 0.069 Uiso 1 1 calc R . . . .
H2B H 0.909359 0.824379 0.830412 0.069 Uiso 1 1 calc R . . . .
C134 C 0.5559(2) 0.28650(13) 0.57900(9) 0.0558(8) Uani 1 1 d . . . . .
C104 C 0.6352(2) 0.13597(14) 0.67964(10) 0.0625(9) Uani 1 1 d . . . . .
H104 H 0.665177 0.138276 0.659658 0.075 Uiso 1 1 calc R . . . .
C53 C 0.8073(2) 0.89836(14) 0.59747(9) 0.0559(8) Uani 1 1 d . . . . .
C62 C 0.4587(2) 0.91407(16) 0.54670(9) 0.0657(9) Uani 1 1 d . . . . .
H62 H 0.442179 0.946597 0.536685 0.079 Uiso 1 1 calc R . . . .
C153 C 0.8484(2) 0.36918(16) 0.55889(9) 0.0656(9) Uani 1 1 d . . . . .
C133 C 0.5345(2) 0.33630(13) 0.59890(9) 0.0546(8) Uani 1 1 d . . . . .
H133 H 0.534614 0.326356 0.625296 0.065 Uiso 1 1 calc R . . . .
C140 C 0.4504(2) 0.35714(14) 0.58591(10) 0.0640(9) Uani 1 1 d . . . . .
C132 C 0.6013(2) 0.37704(13) 0.59912(8) 0.0539(7) Uani 1 1 d . . . . .
C44 C 0.7269(2) 0.69669(16) 0.87576(10) 0.0689(10) Uani 1 1 d . . . . .
H44 H 0.775832 0.700292 0.866202 0.083 Uiso 1 1 calc R . . . .
C29 C 0.9369(2) 0.62723(13) 0.72698(12) 0.0628(9) Uani 1 1 d . . . . .
H29 H 0.977019 0.622266 0.747391 0.075 Uiso 1 1 calc R . . . .
C119 C 0.8565(3) 0.03945(14) 0.82280(13) 0.0742(11) Uani 1 1 d . . . . .
H119 H 0.854188 0.012399 0.840011 0.089 Uiso 1 1 calc R . . . .
C112 C 0.4037(2) 0.23608(16) 0.81012(12) 0.0685(10) Uani 1 1 d . . . . .
H112 H 0.353387 0.252337 0.805382 0.082 Uiso 1 1 calc R . . . .
C139 C 0.6171(2) 0.25483(15) 0.59715(10) 0.0657(9) Uani 1 1 d . . . . .
H139 H 0.641999 0.264135 0.621036 0.079 Uiso 1 1 calc R . . . .
C118 C 0.8486(2) 0.02934(13) 0.78510(13) 0.0674(10) Uani 1 1 d . . . . .
C151 C 0.6946(3) 0.33944(17) 0.45440(11) 0.0752(11) Uani 1 1 d . . . . .
H151 H 0.679529 0.306071 0.445581 0.090 Uiso 1 1 calc R . . . .
C47 C 0.5826(2) 0.68599(13) 0.90476(10) 0.0612(8) Uani 1 1 d . . . . .
H47 H 0.533972 0.682501 0.914593 0.073 Uiso 1 1 calc R . . . .
C8 C 1.0580(2) 0.96590(15) 0.72111(11) 0.0673(10) Uani 1 1 d . . . . .
C109 C 0.5537(2) 0.18791(16) 0.82428(10) 0.0674(9) Uani 1 1 d . . . . .
H109 H 0.604283 0.171987 0.829365 0.081 Uiso 1 1 calc R . . . .
C90 C 0.5121(2) 0.42903(14) 0.84908(9) 0.0604(9) Uani 1 1 d . . . . .
H90A H 0.515618 0.466986 0.848363 0.073 Uiso 1 1 calc R . . . .
H90B H 0.498110 0.419318 0.873551 0.073 Uiso 1 1 calc R . . . .
C25 C 0.8335(2) 0.67970(15) 0.69349(11) 0.0662(9) Uani 1 1 d . . . . .
H25 H 0.803606 0.710618 0.690868 0.079 Uiso 1 1 calc R . . . .
C79 C 0.8560(3) 0.79904(18) 0.53451(10) 0.0768(11) Uani 1 1 d . . . . .
H79 H 0.893976 0.819475 0.524426 0.092 Uiso 1 1 calc R . . . .
C67 C 0.8710(2) 0.85664(15) 0.59314(9) 0.0613(9) Uani 1 1 d . . . . .
H67 H 0.887216 0.842487 0.618456 0.074 Uiso 1 1 calc R . . . .
C138 C 0.6419(3) 0.20962(17) 0.58041(11) 0.0757(11) Uani 1 1 d . . . . .
H138 H 0.683535 0.188858 0.592406 0.091 Uiso 1 1 calc R . . . .
C137 C 0.6025(3) 0.19677(18) 0.54550(12) 0.0781(11) Uani 1 1 d . . . . .
C3 C 0.9594(2) 0.89713(14) 0.84420(10) 0.0636(9) Uani 1 1 d . . . . .
H3A H 0.921527 0.921879 0.830928 0.076 Uiso 1 1 calc R . . . .
H3B H 0.943388 0.891438 0.868883 0.076 Uiso 1 1 calc R . . . .
C126 C 0.9928(2) 0.19414(14) 0.87680(10) 0.0603(8) Uani 1 1 d . . . . .
H126 H 1.030066 0.190033 0.859917 0.072 Uiso 1 1 calc R . . . .
C135 C 0.5188(3) 0.27163(16) 0.54354(9) 0.0674(10) Uani 1 1 d . . . . .
H135 H 0.477613 0.292206 0.530947 0.081 Uiso 1 1 calc R . . . .
C4 C 1.0440(2) 0.92137(15) 0.84906(10) 0.0694(10) Uani 1 1 d . . . . .
H4A H 1.038602 0.959250 0.848916 0.083 Uiso 1 1 calc R . . . .
H4B H 1.072057 0.911285 0.873513 0.083 Uiso 1 1 calc R . . . .
C136 C 0.5428(3) 0.22619(18) 0.52678(11) 0.0786(12) Uani 1 1 d . . . . .
H136 H 0.518137 0.216216 0.503001 0.094 Uiso 1 1 calc R . . . .
C32 C 1.1279(2) 0.7263(2) 0.80198(16) 0.0858(14) Uani 1 1 d . . . . .
H32 H 1.177027 0.741992 0.798933 0.103 Uiso 1 1 calc R . . . .
C31 C 1.0592(2) 0.73429(15) 0.77600(12) 0.0670(10) Uani 1 1 d . . . . .
H31 H 1.062591 0.755372 0.755106 0.080 Uiso 1 1 calc R . . . .
C66 C 0.5632(3) 0.85379(15) 0.56834(10) 0.0700(10) Uani 1 1 d . . . . .
H66 H 0.617788 0.844774 0.572747 0.084 Uiso 1 1 calc R . . . .
C111 C 0.4254(2) 0.20817(19) 0.84197(13) 0.0778(12) Uani 1 1 d . . . . .
C78 C 0.8194(3) 0.75602(19) 0.51391(11) 0.0868(13) Uani 1 1 d . U . . .
H78 H 0.833332 0.747348 0.490438 0.104 Uiso 1 1 calc R . . . .
C60 C 0.6829(3) 0.9779(2) 0.49732(12) 0.0831(12) Uani 1 1 d . . . . .
H60 H 0.718866 0.992073 0.516856 0.100 Uiso 1 1 calc R . . . .
C75 C 0.7789(3) 0.77854(17) 0.58408(12) 0.0748(11) Uani 1 1 d . . . . .
H75 H 0.765319 0.785495 0.607894 0.090 Uiso 1 1 calc R . . . .
C27 C 0.8626(3) 0.59563(17) 0.67058(15) 0.0824(13) Uani 1 1 d . . . . .
C154 C 0.8409(3) 0.32829(17) 0.58373(12) 0.0792(11) Uani 1 1 d . . . . .
H154 H 0.792138 0.323493 0.593206 0.095 Uiso 1 1 calc R . . . .
C56 C 0.5647(3) 0.92936(14) 0.47617(10) 0.0761(12) Uani 1 1 d . . . . .
H56 H 0.520333 0.909717 0.481182 0.091 Uiso 1 1 calc R . . . .
C64 C 0.4258(3) 0.83089(18) 0.56881(11) 0.0773(11) Uani 1 1 d . . . . .
C26 C 0.8173(3) 0.64005(18) 0.66660(13) 0.0817(12) Uani 1 1 d . . . . .
H26 H 0.776310 0.644019 0.646408 0.098 Uiso 1 1 calc R . . . .
C58 C 0.6428(4) 0.96618(19) 0.43245(12) 0.0885(15) Uani 1 1 d . . . . .
C63 C 0.4004(3) 0.87841(18) 0.55400(11) 0.0762(11) Uani 1 1 d . . . . .
H63 H 0.345548 0.886490 0.548989 0.091 Uiso 1 1 calc R . . . .
C141 C 0.3856(3) 0.3369(2) 0.60144(12) 0.0812(12) Uani 1 1 d . . . . .
H141 H 0.394935 0.310705 0.619568 0.097 Uiso 1 1 calc R . . . .
C46 C 0.6542(3) 0.69210(18) 0.92787(10) 0.0772(11) Uani 1 1 d . . . . .
C35 C 0.9815(2) 0.6810(2) 0.81238(13) 0.0860(13) Uani 1 1 d . . . . .
H35 H 0.932418 0.665842 0.816164 0.103 Uiso 1 1 calc R . . . .
C45 C 0.7262(3) 0.6982(2) 0.91422(12) 0.0861(13) Uani 1 1 d . . . . .
H45 H 0.774007 0.703231 0.930533 0.103 Uiso 1 1 calc R . . . .
C122 C 0.8571(3) 0.20205(19) 0.88845(11) 0.0800(12) Uani 1 1 d . . . . .
H122 H 0.801975 0.203051 0.879655 0.096 Uiso 1 1 calc R . . . .
C148 C 0.7386(3) 0.43924(17) 0.47997(11) 0.0863(13) Uani 1 1 d . . . . .
H148 H 0.752839 0.472956 0.488276 0.104 Uiso 1 1 calc R . . . .
C28 C 0.9220(3) 0.58799(15) 0.70028(15) 0.0818(13) Uani 1 1 d . . . . .
H28 H 0.951914 0.557058 0.702516 0.098 Uiso 1 1 calc R . . . .
C65 C 0.5055(3) 0.81785(17) 0.57639(12) 0.0811(12) Uani 1 1 d . . . . .
H65 H 0.521086 0.785387 0.586784 0.097 Uiso 1 1 calc R . . . .
F13 F 0.2180(3) 0.41041(19) 0.55384(16) 0.199(2) Uani 1 1 d . . . . .
C158 C 0.9226(3) 0.3750(2) 0.54559(12) 0.0935(15) Uani 1 1 d . . . . .
H158 H 0.929014 0.402226 0.529023 0.112 Uiso 1 1 calc R . . . .
C76 C 0.7433(3) 0.73715(19) 0.56397(15) 0.0928(14) Uani 1 1 d . . . . .
H76 H 0.706042 0.715944 0.573946 0.111 Uiso 1 1 calc R . . . .
C125 C 1.0203(3) 0.19910(19) 0.91478(11) 0.0863(14) Uani 1 1 d . . . . .
H125 H 1.075482 0.198452 0.923666 0.104 Uiso 1 1 calc R . . . .
C150 C 0.6886(3) 0.3815(2) 0.43096(11) 0.0882(13) Uani 1 1 d . . . . .
C57 C 0.5771(4) 0.93806(17) 0.43898(11) 0.0938(16) Uani 1 1 d . . . . .
H57 H 0.541014 0.924858 0.419109 0.113 Uiso 1 1 calc R . . . .
C77 C 0.7631(3) 0.7277(2) 0.52937(15) 0.0941(13) Uani 1 1 d . U . . .
C85 C 0.3654(3) 0.49252(19) 0.69294(11) 0.0942(15) Uani 1 1 d D U . . .
H85A H 0.342332 0.469676 0.672626 0.113 Uiso 0.566(4) 1 calc R . P A 1
H85B H 0.321901 0.501189 0.707310 0.113 Uiso 0.566(4) 1 calc R . P A 1
H85C H 0.312724 0.486734 0.700903 0.113 Uiso 0.434(4) 1 calc R . P A 2
H85D H 0.378720 0.529207 0.697495 0.113 Uiso 0.434(4) 1 calc R . P A 2
C68 C 0.9472(3) 0.8789(2) 0.58094(12) 0.0825(12) Uani 1 1 d . . . . .
C110 C 0.4992(3) 0.1838(2) 0.85012(12) 0.0847(13) Uani 1 1 d . . . . .
H110 H 0.512264 0.164953 0.872343 0.102 Uiso 1 1 calc R . . . .
C82 C 0.4950(3) 0.48723(18) 0.64449(11) 0.0899(14) Uani 1 1 d D U . . .
H82A H 0.539413 0.497029 0.631023 0.108 Uiso 0.566(4) 1 calc R . P A 1
H82B H 0.450322 0.476267 0.625880 0.108 Uiso 0.566(4) 1 calc R . P A 1
H82C H 0.511688 0.517853 0.659638 0.108 Uiso 0.434(4) 1 calc R . P A 2
H82D H 0.528407 0.486713 0.624363 0.108 Uiso 0.434(4) 1 calc R . P A 2
C59 C 0.6968(3) 0.9861(2) 0.46019(14) 0.0972(16) Uani 1 1 d . . . . .
H59 H 0.741869 1.004683 0.454830 0.117 Uiso 1 1 calc R . . . .
C33 C 1.1212(3) 0.6951(3) 0.83182(16) 0.1011(17) Uani 1 1 d . . . . .
C155 C 0.9047(4) 0.2947(2) 0.59455(15) 0.0985(15) Uani 1 1 d . . . . .
H155 H 0.899100 0.267336 0.611158 0.118 Uiso 1 1 calc R . . . .
C156 C 0.9754(4) 0.3019(2) 0.58082(16) 0.1025(17) Uani 1 1 d . . . . .
C157 C 0.9874(3) 0.3413(3) 0.55628(14) 0.111(2) Uani 1 1 d . . . . .
H157 H 1.036667 0.345468 0.547165 0.134 Uiso 1 1 calc R . . . .
C145 C 0.4335(3) 0.39549(19) 0.55903(14) 0.1011(17) Uani 1 1 d . . . . .
H145 H 0.476034 0.409996 0.548198 0.121 Uiso 1 1 calc R . . . .
C149 C 0.7100(4) 0.4307(2) 0.44225(12) 0.1097(19) Uani 1 1 d . . . . .
H149 H 0.705604 0.458320 0.425128 0.132 Uiso 1 1 calc R . . . .
C142 C 0.3076(3) 0.3544(3) 0.59084(17) 0.1102(18) Uani 1 1 d . . . . .
H142 H 0.264284 0.340788 0.601595 0.132 Uiso 1 1 calc R . . . .
C34 C 1.0500(3) 0.6730(3) 0.83863(16) 0.1101(18) Uani 1 1 d . . . . .
H34 H 1.047374 0.653177 0.860191 0.132 Uiso 1 1 calc R . . . .
C124 C 0.9648(3) 0.2049(2) 0.93855(11) 0.1049(18) Uani 1 1 d . . . . .
C123 C 0.8826(3) 0.2076(3) 0.92658(13) 0.116(2) Uani 1 1 d . . . . .
H123 H 0.845691 0.212853 0.943495 0.139 Uiso 1 1 calc R . . . .
C9 C 1.1040(3) 1.0009(2) 0.69871(14) 0.1112(18) Uani 1 1 d D U . . .
H9BC H 1.152884 1.011033 0.714979 0.133 Uiso 0.434(4) 1 calc R . P A 2
H9BD H 1.120986 0.979646 0.678776 0.133 Uiso 0.434(4) 1 calc R . P A 2
H9AA H 1.088713 1.036711 0.703641 0.133 Uiso 0.566(4) 1 calc R . P A 1
H9AB H 1.160972 0.997281 0.708416 0.133 Uiso 0.566(4) 1 calc R . P A 1
C12 C 0.9470(3) 1.0000(2) 0.64878(14) 0.0975(15) Uani 1 1 d D U . . .
H12A H 0.903800 1.000975 0.627690 0.117 Uiso 0.566(4) 1 calc R . P A 1
H12B H 0.937711 1.029355 0.664887 0.117 Uiso 0.566(4) 1 calc R . P A 1
H12C H 0.982309 0.991749 0.630224 0.117 Uiso 0.434(4) 1 calc R . P A 2
H12D H 0.895256 1.011115 0.635324 0.117 Uiso 0.434(4) 1 calc R . P A 2
C143 C 0.2962(4) 0.3927(3) 0.5638(2) 0.134(3) Uani 1 1 d . . . . .
C144 C 0.3566(5) 0.4131(2) 0.5476(2) 0.143(3) Uani 1 1 d . . . . .
H144 H 0.346656 0.438592 0.529040 0.171 Uiso 1 1 calc R . . . .
C73 C 1.0216(3) 0.8563(3) 0.59481(16) 0.116(2) Uani 1 1 d . . . . .
H73 H 1.023513 0.828679 0.611843 0.139 Uiso 1 1 calc R . . . .
C69 C 0.9463(4) 0.9198(2) 0.55648(18) 0.118(2) Uani 1 1 d . . . . .
H69 H 0.896880 0.935146 0.547267 0.141 Uiso 1 1 calc R . . . .
C053 C 0.3877(3) 0.5390(2) 0.67646(18) 0.0603(15) Uani 0.566(4) 1 d D U P A 1
H05A H 0.389102 0.567344 0.694599 0.072 Uiso 0.566(4) 1 calc R . P A 1
H05B H 0.347515 0.547694 0.655169 0.072 Uiso 0.566(4) 1 calc R . P A 1
F4 F 1.1576(4) 0.9338(3) 0.5473(2) 0.295(4) Uani 1 1 d . . . . .
C055 C 0.4694(4) 0.5341(2) 0.66343(18) 0.0623(16) Uani 0.566(4) 1 d D U P A 1
H05C H 0.474301 0.563421 0.646622 0.075 Uiso 0.566(4) 1 calc R . P A 1
H05D H 0.509431 0.539734 0.685393 0.075 Uiso 0.566(4) 1 calc R . P A 1
C72 C 1.0926(4) 0.8746(5) 0.5834(3) 0.171(4) Uani 1 1 d . . . . .
H72 H 1.142252 0.859563 0.592565 0.206 Uiso 1 1 calc R . . . .
C70 C 1.0167(7) 0.9393(4) 0.5448(3) 0.180(4) Uani 1 1 d . . . . .
H70 H 1.015690 0.967488 0.528292 0.216 Uiso 1 1 calc R . . . .
C71 C 1.0880(7) 0.9147(5) 0.5589(4) 0.195(6) Uani 1 1 d . . . . .
C10 C 1.0960(4) 0.9944(3) 0.65861(18) 0.080(2) Uani 0.566(4) 1 d D U P A 1
H10A H 1.103577 0.957425 0.653838 0.096 Uiso 0.566(4) 1 calc R . P A 1
H10B H 1.141065 1.012791 0.650032 0.096 Uiso 0.566(4) 1 calc R . P A 1
C11 C 1.0209(4) 1.0113(3) 0.6337(2) 0.081(2) Uani 0.566(4) 1 d D U P A 1
H11A H 1.023834 1.048735 0.629412 0.098 Uiso 0.566(4) 1 calc R . P A 1
H11B H 1.019136 0.993879 0.609591 0.098 Uiso 0.566(4) 1 calc R . P A 1
C1AA C 0.9815(5) 1.0428(3) 0.6714(3) 0.073(2) Uani 0.434(4) 1 d D U P A 2
H1AA H 0.957541 1.042331 0.694595 0.088 Uiso 0.434(4) 1 calc R . P A 2
H1AB H 0.963739 1.074916 0.658338 0.088 Uiso 0.434(4) 1 calc R . P A 2
C0AA C 1.0710(5) 1.0465(3) 0.6820(3) 0.073(2) Uani 0.434(4) 1 d D U P A 2
H0AA H 1.095949 1.053653 0.659588 0.087 Uiso 0.434(4) 1 calc R . P A 2
H0AB H 1.083379 1.075578 0.699232 0.087 Uiso 0.434(4) 1 calc R . P A 2
C84 C 0.3569(5) 0.4841(4) 0.65313(18) 0.067(2) Uani 0.434(4) 1 d D U P A 2
H84A H 0.307052 0.501723 0.642943 0.080 Uiso 0.434(4) 1 calc R . P A 2
H84B H 0.346699 0.446887 0.649568 0.080 Uiso 0.434(4) 1 calc R . P A 2
C83 C 0.4170(4) 0.4979(4) 0.6273(2) 0.071(2) Uani 0.434(4) 1 d D U P A 2
H83A H 0.405707 0.477836 0.604225 0.086 Uiso 0.434(4) 1 calc R . P A 2
H83B H 0.412352 0.534881 0.620926 0.086 Uiso 0.434(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2971(9) . ?
Co1 Cl2 2.2276(9) . ?
Co1 N1 2.158(2) . ?
Co1 N2 2.049(2) . ?
Co1 N3 2.172(3) . ?
Co2 Cl5 2.3005(8) . ?
Co2 Cl6 2.2354(9) . ?
Co2 N6 2.162(2) . ?
Co2 N4 2.177(2) . ?
Co2 N5 2.042(2) . ?
Cl7 C96 1.738(3) . ?
Cl8 C128 1.737(3) . ?
Cl3 C18 1.736(3) . ?
Cl4 C49 1.742(3) . ?
F8 C40 1.360(3) . ?
F11 C105 1.364(4) . ?
N6 C93 1.287(4) . ?
N6 C95 1.428(3) . ?
N1 C16 1.431(4) . ?
N1 C1 1.282(4) . ?
N2 C15 1.341(4) . ?
N2 C14 1.323(4) . ?
N4 C127 1.430(4) . ?
N4 C81 1.276(4) . ?
N5 C94 1.342(3) . ?
N5 C80 1.335(4) . ?
N3 C17 1.427(4) . ?
N3 C13 1.290(4) . ?
F10 C118 1.361(4) . ?
F7 C46 1.350(4) . ?
F1 C64 1.367(5) . ?
F14 C137 1.374(5) . ?
F12 C111 1.369(4) . ?
F6 C27 1.362(5) . ?
C100 C99 1.390(4) . ?
C100 C95 1.399(4) . ?
C100 C101 1.524(4) . ?
C99 H99 0.9300 . ?
C99 C98 1.392(4) . ?
F2 C58 1.368(5) . ?
C20 C36 1.520(4) . ?
C20 C21 1.382(4) . ?
C20 C19 1.397(4) . ?
C37 C42 1.384(4) . ?
C37 C36 1.526(4) . ?
C37 C38 1.393(4) . ?
F15 C150 1.374(4) . ?
C98 C114 1.519(4) . ?
C98 C97 1.390(4) . ?
C93 C94 1.497(4) . ?
C93 C92 1.503(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.389(4) . ?
C94 C88 1.393(4) . ?
C115 C114 1.532(4) . ?
C115 C116 1.386(5) . ?
C115 C120 1.384(4) . ?
C88 C87 1.392(4) . ?
C88 C89 1.497(4) . ?
C114 H114 0.9800 . ?
C114 C121 1.523(4) . ?
C95 C96 1.397(4) . ?
C36 H36 0.9800 . ?
C36 C43 1.519(4) . ?
C15 C6 1.400(4) . ?
C15 C1 1.492(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(4) . ?
C22 C16 1.397(4) . ?
C22 C23 1.522(4) . ?
C102 C107 1.384(4) . ?
C102 C101 1.522(4) . ?
C102 C103 1.393(4) . ?
C43 C48 1.377(4) . ?
C43 C44 1.383(5) . ?
C6 C5 1.514(5) . ?
C6 C7 1.382(5) . ?
C17 C49 1.387(5) . ?
C17 C53 1.398(5) . ?
C97 H97 0.9300 . ?
C97 C96 1.373(4) . ?
C107 H107 0.9300 . ?
C107 C106 1.392(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.369(4) . ?
C101 H101 0.9800 . ?
C101 C108 1.516(4) . ?
C87 H87 0.9300 . ?
C87 C86 1.387(5) . ?
C16 C18 1.395(4) . ?
C1 C2 1.495(4) . ?
C108 C113 1.382(4) . ?
C108 C109 1.382(5) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C91 1.527(4) . ?
C54 H54 0.9800 . ?
C54 C51 1.523(4) . ?
C54 C61 1.516(5) . ?
C54 C55 1.543(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.351(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.370(4) . ?
C51 C52 1.399(5) . ?
C51 C50 1.383(4) . ?
C127 C128 1.397(5) . ?
C127 C132 1.406(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.392(5) . ?
C121 C126 1.384(5) . ?
C121 C122 1.362(5) . ?
C80 C81 1.503(4) . ?
C80 C86 1.395(4) . ?
F3 C77 1.375(6) . ?
C116 H116 0.9300 . ?
C116 C117 1.390(5) . ?
C81 C82 1.484(5) . ?
C49 C50 1.391(4) . ?
C23 H23 0.9800 . ?
C23 C24 1.522(4) . ?
C23 C30 1.515(5) . ?
C40 C39 1.387(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.394(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.505(6) . ?
F5 C33 1.372(5) . ?
C50 H50 0.9300 . ?
C146 H146 0.9800 . ?
C146 C130 1.521(5) . ?
C146 C147 1.519(5) . ?
C146 C153 1.514(6) . ?
C61 C62 1.389(5) . ?
C61 C66 1.391(5) . ?
C130 C129 1.398(4) . ?
C130 C131 1.391(5) . ?
C24 C29 1.381(5) . ?
C24 C25 1.388(5) . ?
C14 C13 1.494(5) . ?
C14 C8 1.402(5) . ?
C113 H113 0.9300 . ?
C113 C112 1.376(5) . ?
C55 C60 1.368(6) . ?
C55 C56 1.383(5) . ?
C86 C85 1.495(5) . ?
C128 C129 1.384(5) . ?
C120 H120 0.9300 . ?
C120 C119 1.379(5) . ?
C105 C106 1.356(5) . ?
C105 C104 1.365(5) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C90 1.516(5) . ?
C103 H103 0.9300 . ?
C103 C104 1.389(5) . ?
C106 H106 0.9300 . ?
C129 H129 0.9300 . ?
F16 C156 1.372(6) . ?
C13 C12 1.484(5) . ?
C131 H131 0.9300 . ?
C131 C132 1.391(5) . ?
C117 H117 0.9300 . ?
C117 C118 1.363(5) . ?
C30 C31 1.386(5) . ?
C30 C35 1.389(6) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.522(5) . ?
F9 C124 1.366(5) . ?
C147 C152 1.388(5) . ?
C147 C148 1.386(5) . ?
C39 H39 0.9300 . ?
C74 C79 1.380(5) . ?
C74 C67 1.515(5) . ?
C74 C75 1.403(6) . ?
C152 H152 0.9300 . ?
C152 C151 1.393(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.532(5) . ?
C134 C133 1.522(5) . ?
C134 C139 1.390(5) . ?
C134 C135 1.389(4) . ?
C104 H104 0.9300 . ?
C53 C67 1.524(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.380(6) . ?
C153 C154 1.388(6) . ?
C153 C158 1.391(6) . ?
C133 H133 0.9800 . ?
C133 C140 1.511(5) . ?
C133 C132 1.520(5) . ?
C140 C141 1.380(6) . ?
C140 C145 1.375(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.383(6) . ?
C119 H119 0.9300 . ?
C119 C118 1.365(6) . ?
C112 H112 0.9300 . ?
C112 C111 1.352(6) . ?
C139 H139 0.9300 . ?
C139 C138 1.388(5) . ?
C151 H151 0.9300 . ?
C151 C150 1.359(6) . ?
C47 H47 0.9300 . ?
C47 C46 1.365(6) . ?
C8 C9 1.482(5) . ?
C109 H109 0.9300 . ?
C109 C110 1.387(5) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.398(5) . ?
C79 H79 0.9300 . ?
C79 C78 1.413(6) . ?
C67 H67 0.9800 . ?
C67 C68 1.509(6) . ?
C138 H138 0.9300 . ?
C138 C137 1.371(6) . ?
C137 C136 1.349(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.526(5) . ?
C126 H126 0.9300 . ?
C126 C125 1.382(5) . ?
C135 H135 0.9300 . ?
C135 C136 1.389(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C136 H136 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.388(6) . ?
C32 C33 1.350(8) . ?
C31 H31 0.9300 . ?
C66 H66 0.9300 . ?
C66 C65 1.386(6) . ?
C111 C110 1.373(6) . ?
C78 H78 0.9300 . ?
C78 C77 1.360(7) . ?
C60 H60 0.9300 . ?
C60 C59 1.398(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.367(6) . ?
C27 C26 1.358(6) . ?
C27 C28 1.365(7) . ?
C154 H154 0.9300 . ?
C154 C155 1.379(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.395(5) . ?
C64 C63 1.367(6) . ?
C64 C65 1.360(6) . ?
C26 H26 0.9300 . ?
C58 C57 1.355(7) . ?
C58 C59 1.346(7) . ?
C63 H63 0.9300 . ?
C141 H141 0.9300 . ?
C141 C142 1.379(6) . ?
C46 C45 1.365(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.392(6) . ?
C45 H45 0.9300 . ?
C122 H122 0.9300 . ?
C122 C123 1.382(6) . ?
C148 H148 0.9300 . ?
C148 C149 1.388(6) . ?
C28 H28 0.9300 . ?
C65 H65 0.9300 . ?
F13 C143 1.378(7) . ?
C158 H158 0.9300 . ?
C158 C157 1.391(8) . ?
C76 H76 0.9300 . ?
C76 C77 1.349(7) . ?
C125 H125 0.9300 . ?
C125 C124 1.349(7) . ?
C150 C149 1.350(7) . ?
C57 H57 0.9300 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
C85 H85D 0.9700 . ?
C85 C053 1.398(6) . ?
C85 C84 1.432(7) . ?
C68 C73 1.395(7) . ?
C68 C69 1.361(7) . ?
C110 H110 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C82 H82D 0.9700 . ?
C82 C055 1.467(6) . ?
C82 C83 1.386(7) . ?
C59 H59 0.9300 . ?
C33 C34 1.365(8) . ?
C155 H155 0.9300 . ?
C155 C156 1.349(8) . ?
C156 C157 1.370(8) . ?
C157 H157 0.9300 . ?
C145 H145 0.9300 . ?
C145 C144 1.365(9) . ?
C149 H149 0.9300 . ?
C142 H142 0.9300 . ?
C142 C143 1.369(10) . ?
C34 H34 0.9300 . ?
C124 C123 1.380(7) . ?
C123 H123 0.9300 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 C10 1.436(7) . ?
C9 C0AA 1.386(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C11 1.438(6) . ?
C12 C1AA 1.431(7) . ?
C143 C144 1.335(11) . ?
C144 H144 0.9300 . ?
C73 H73 0.9300 . ?
C73 C72 1.383(9) . ?
C69 H69 0.9300 . ?
C69 C70 1.391(10) . ?
C053 H05A 0.9700 . ?
C053 H05B 0.9700 . ?
C053 C055 1.503(7) . ?
F4 C71 1.372(9) . ?
C055 H05C 0.9700 . ?
C055 H05D 0.9700 . ?
C72 H72 0.9300 . ?
C72 C71 1.345(15) . ?
C70 H70 0.9300 . ?
C70 C71 1.376(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.497(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C0AA 1.491(8) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C83 1.495(8) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?

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 115.42(4) . . ?
N1 Co1 Cl1 98.58(7) . . ?
N1 Co1 Cl2 100.63(7) . . ?
N1 Co1 N3 147.61(10) . . ?
N2 Co1 Cl1 94.83(8) . . ?
N2 Co1 Cl2 149.68(8) . . ?
N2 Co1 N1 75.53(9) . . ?
N2 Co1 N3 75.41(10) . . ?
N3 Co1 Cl1 97.80(8) . . ?
N3 Co1 Cl2 97.23(7) . . ?
Cl6 Co2 Cl5 115.74(4) . . ?
N6 Co2 Cl5 97.89(6) . . ?
N6 Co2 Cl6 100.68(7) . . ?
N6 Co2 N4 148.04(9) . . ?
N4 Co2 Cl5 97.32(7) . . ?
N4 Co2 Cl6 97.71(7) . . ?
N5 Co2 Cl5 93.95(7) . . ?
N5 Co2 Cl6 150.24(8) . . ?
N5 Co2 N6 75.79(9) . . ?
N5 Co2 N4 75.26(9) . . ?
C93 N6 Co2 115.66(18) . . ?
C93 N6 C95 121.3(2) . . ?
C95 N6 Co2 122.93(18) . . ?
C16 N1 Co1 122.29(18) . . ?
C1 N1 Co1 116.34(19) . . ?
C1 N1 C16 121.1(2) . . ?
C15 N2 Co1 117.65(19) . . ?
C14 N2 Co1 117.6(2) . . ?
C14 N2 C15 123.0(3) . . ?
C127 N4 Co2 121.52(19) . . ?
C81 N4 Co2 115.5(2) . . ?
C81 N4 C127 122.5(3) . . ?
C94 N5 Co2 117.97(18) . . ?
C80 N5 Co2 117.67(19) . . ?
C80 N5 C94 122.2(2) . . ?
C17 N3 Co1 122.5(2) . . ?
C13 N3 Co1 114.9(2) . . ?
C13 N3 C17 121.8(3) . . ?
C99 C100 C95 119.2(2) . . ?
C99 C100 C101 122.1(2) . . ?
C95 C100 C101 118.6(2) . . ?
C100 C99 H99 119.0 . . ?
C100 C99 C98 122.0(3) . . ?
C98 C99 H99 119.0 . . ?
C21 C20 C36 123.4(3) . . ?
C21 C20 C19 118.6(3) . . ?
C19 C20 C36 118.0(3) . . ?
C42 C37 C36 122.4(3) . . ?
C42 C37 C38 118.4(3) . . ?
C38 C37 C36 119.1(3) . . ?
C99 C98 C114 123.5(2) . . ?
C97 C98 C99 118.3(3) . . ?
C97 C98 C114 118.3(2) . . ?
N6 C93 C94 115.2(2) . . ?
N6 C93 C92 124.6(3) . . ?
C94 C93 C92 120.0(2) . . ?
C37 C42 H42 119.6 . . ?
C37 C42 C41 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
N5 C94 C93 113.1(2) . . ?
N5 C94 C88 121.2(2) . . ?
C88 C94 C93 125.7(2) . . ?
C116 C115 C114 118.4(3) . . ?
C120 C115 C114 123.4(3) . . ?
C120 C115 C116 118.2(3) . . ?
C94 C88 C89 123.7(3) . . ?
C87 C88 C94 116.0(3) . . ?
C87 C88 C89 120.3(3) . . ?
C98 C114 C115 113.3(2) . . ?
C98 C114 H114 105.7 . . ?
C98 C114 C121 112.4(2) . . ?
C115 C114 H114 105.7 . . ?
C121 C114 C115 113.1(2) . . ?
C121 C114 H114 105.7 . . ?
C100 C95 N6 120.8(2) . . ?
C96 C95 N6 120.6(2) . . ?
C96 C95 C100 118.4(2) . . ?
C20 C36 C37 113.2(2) . . ?
C20 C36 H36 106.2 . . ?
C37 C36 H36 106.2 . . ?
C43 C36 C20 111.7(2) . . ?
C43 C36 C37 112.7(2) . . ?
C43 C36 H36 106.2 . . ?
N2 C15 C6 120.4(3) . . ?
N2 C15 C1 113.6(2) . . ?
C6 C15 C1 126.1(3) . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C16 118.4(3) . . ?
C21 C22 C23 121.7(3) . . ?
C16 C22 C23 119.9(3) . . ?
C107 C102 C101 123.4(3) . . ?
C107 C102 C103 117.8(3) . . ?
C103 C102 C101 118.4(3) . . ?
C48 C43 C36 119.5(3) . . ?
C48 C43 C44 118.6(3) . . ?
C44 C43 C36 121.9(3) . . ?
C15 C6 C5 122.7(3) . . ?
C7 C6 C15 116.2(3) . . ?
C7 C6 C5 121.1(3) . . ?
C49 C17 N3 119.4(3) . . ?
C49 C17 C53 119.0(3) . . ?
C53 C17 N3 121.0(3) . . ?
C98 C97 H97 119.9 . . ?
C96 C97 C98 120.3(3) . . ?
C96 C97 H97 119.9 . . ?
C102 C107 H107 119.3 . . ?
C102 C107 C106 121.4(3) . . ?
C106 C107 H107 119.3 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C100 C101 H101 105.1 . . ?
C102 C101 C100 113.5(2) . . ?
C102 C101 H101 105.1 . . ?
C108 C101 C100 111.9(2) . . ?
C108 C101 C102 115.1(2) . . ?
C108 C101 H101 105.1 . . ?
C88 C87 H87 118.4 . . ?
C86 C87 C88 123.2(3) . . ?
C86 C87 H87 118.4 . . ?
C22 C16 N1 120.3(3) . . ?
C18 C16 N1 120.4(3) . . ?
C18 C16 C22 119.1(3) . . ?
N1 C1 C15 114.8(3) . . ?
N1 C1 C2 125.1(3) . . ?
C15 C1 C2 120.0(3) . . ?
C113 C108 C101 119.4(3) . . ?
C109 C108 C101 122.8(3) . . ?
C109 C108 C113 117.8(3) . . ?
C93 C92 H92A 109.4 . . ?
C93 C92 H92B 109.4 . . ?
C93 C92 C91 111.2(2) . . ?
H92A C92 H92B 108.0 . . ?
C91 C92 H92A 109.4 . . ?
C91 C92 H92B 109.4 . . ?
C51 C54 H54 105.5 . . ?
C51 C54 C55 113.1(3) . . ?
C61 C54 H54 105.5 . . ?
C61 C54 C51 111.7(3) . . ?
C61 C54 C55 114.7(3) . . ?
C55 C54 H54 105.5 . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 118.9(3) . . ?
C40 C41 H41 120.5 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C52 C51 C54 122.0(3) . . ?
C50 C51 C54 119.1(3) . . ?
C50 C51 C52 118.6(3) . . ?
C19 C18 Cl3 119.1(2) . . ?
C19 C18 C16 121.8(3) . . ?
C16 C18 Cl3 119.1(2) . . ?
C128 C127 N4 119.6(3) . . ?
C128 C127 C132 118.5(3) . . ?
C132 C127 N4 121.2(3) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.1(3) . . ?
C53 C52 H52 118.9 . . ?
C95 C96 Cl7 119.0(2) . . ?
C97 C96 Cl7 119.1(2) . . ?
C97 C96 C95 121.9(3) . . ?
C126 C121 C114 119.1(3) . . ?
C122 C121 C114 122.3(3) . . ?
C122 C121 C126 118.7(3) . . ?
N5 C80 C81 113.0(3) . . ?
N5 C80 C86 120.7(3) . . ?
C86 C80 C81 126.3(3) . . ?
C115 C116 H116 119.5 . . ?
C115 C116 C117 121.1(3) . . ?
C117 C116 H116 119.5 . . ?
N4 C81 C80 115.0(3) . . ?
N4 C81 C82 124.7(3) . . ?
C82 C81 C80 120.0(3) . . ?
C17 C49 Cl4 119.9(2) . . ?
C17 C49 C50 122.0(3) . . ?
C50 C49 Cl4 118.1(3) . . ?
C22 C23 H23 105.7 . . ?
C24 C23 C22 112.7(3) . . ?
C24 C23 H23 105.7 . . ?
C30 C23 C22 111.5(3) . . ?
C30 C23 H23 105.7 . . ?
C30 C23 C24 114.8(3) . . ?
F8 C40 C39 118.6(3) . . ?
C41 C40 F8 119.2(3) . . ?
C41 C40 C39 122.2(3) . . ?
C43 C48 H48 119.4 . . ?
C43 C48 C47 121.2(3) . . ?
C47 C48 H48 119.4 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C4 C5 C6 113.9(3) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C51 C50 C49 119.5(3) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C130 C146 H146 106.0 . . ?
C147 C146 H146 106.0 . . ?
C147 C146 C130 114.8(3) . . ?
C153 C146 H146 106.0 . . ?
C153 C146 C130 112.4(3) . . ?
C153 C146 C147 110.8(3) . . ?
C62 C61 C54 119.3(3) . . ?
C62 C61 C66 117.1(4) . . ?
C66 C61 C54 123.5(3) . . ?
C129 C130 C146 118.4(3) . . ?
C131 C130 C146 123.1(3) . . ?
C131 C130 C129 118.3(3) . . ?
C29 C24 C23 123.2(3) . . ?
C29 C24 C25 117.9(3) . . ?
C25 C24 C23 118.6(3) . . ?
N2 C14 C13 113.4(3) . . ?
N2 C14 C8 120.4(3) . . ?
C8 C14 C13 126.1(3) . . ?
C108 C113 H113 118.7 . . ?
C112 C113 C108 122.5(4) . . ?
C112 C113 H113 118.7 . . ?
C60 C55 C54 119.8(3) . . ?
C60 C55 C56 118.2(3) . . ?
C56 C55 C54 121.8(4) . . ?
C87 C86 C80 116.7(3) . . ?
C87 C86 C85 119.0(3) . . ?
C80 C86 C85 124.1(3) . . ?
C127 C128 Cl8 119.4(2) . . ?
C129 C128 Cl8 118.4(3) . . ?
C129 C128 C127 122.1(3) . . ?
C115 C120 H120 119.3 . . ?
C119 C120 C115 121.3(4) . . ?
C119 C120 H120 119.3 . . ?
F11 C105 C104 118.9(4) . . ?
C106 C105 F11 118.2(3) . . ?
C106 C105 C104 122.9(3) . . ?
C92 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C90 C91 C92 113.8(3) . . ?
C90 C91 H91A 108.8 . . ?
C90 C91 H91B 108.8 . . ?
C102 C103 H103 119.4 . . ?
C104 C103 C102 121.3(3) . . ?
C104 C103 H103 119.4 . . ?
C107 C106 H106 120.8 . . ?
C105 C106 C107 118.4(3) . . ?
C105 C106 H106 120.8 . . ?
C130 C129 H129 120.2 . . ?
C128 C129 C130 119.6(3) . . ?
C128 C129 H129 120.2 . . ?
N3 C13 C14 115.2(3) . . ?
N3 C13 C12 123.9(3) . . ?
C12 C13 C14 120.6(3) . . ?
C130 C131 H131 118.7 . . ?
C132 C131 C130 122.7(3) . . ?
C132 C131 H131 118.7 . . ?
C116 C117 H117 120.8 . . ?
C118 C117 C116 118.4(4) . . ?
C118 C117 H117 120.8 . . ?
C31 C30 C23 119.0(3) . . ?
C31 C30 C35 118.5(4) . . ?
C35 C30 C23 122.5(3) . . ?
C88 C89 H89A 108.7 . . ?
C88 C89 H89B 108.7 . . ?
C88 C89 C90 114.2(3) . . ?
H89A C89 H89B 107.6 . . ?
C90 C89 H89A 108.7 . . ?
C90 C89 H89B 108.7 . . ?
C152 C147 C146 122.0(3) . . ?
C148 C147 C146 119.6(3) . . ?
C148 C147 C152 118.3(3) . . ?
C38 C39 C40 118.4(3) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C79 C74 C67 123.3(4) . . ?
C79 C74 C75 118.3(4) . . ?
C75 C74 C67 118.4(3) . . ?
C147 C152 H152 119.4 . . ?
C147 C152 C151 121.3(4) . . ?
C151 C152 H152 119.4 . . ?
C6 C7 H7 118.3 . . ?
C6 C7 C8 123.5(3) . . ?
C8 C7 H7 118.3 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 111.9(3) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C139 C134 C133 117.9(3) . . ?
C135 C134 C133 123.6(3) . . ?
C135 C134 C139 118.4(3) . . ?
C105 C104 C103 118.2(3) . . ?
C105 C104 H104 120.9 . . ?
C103 C104 H104 120.9 . . ?
C17 C53 C67 119.8(3) . . ?
C52 C53 C17 118.7(3) . . ?
C52 C53 C67 121.5(3) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 C61 122.3(4) . . ?
C63 C62 H62 118.9 . . ?
C154 C153 C146 123.8(4) . . ?
C154 C153 C158 117.5(4) . . ?
C158 C153 C146 118.7(4) . . ?
C134 C133 H133 105.5 . . ?
C140 C133 C134 114.5(3) . . ?
C140 C133 H133 105.5 . . ?
C140 C133 C132 114.1(3) . . ?
C132 C133 C134 110.8(3) . . ?
C132 C133 H133 105.5 . . ?
C141 C140 C133 119.1(3) . . ?
C145 C140 C133 124.0(4) . . ?
C145 C140 C141 116.9(4) . . ?
C127 C132 C133 119.3(3) . . ?
C131 C132 C127 118.7(3) . . ?
C131 C132 C133 121.9(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 120.9(4) . . ?
C45 C44 H44 119.5 . . ?
C24 C29 H29 119.2 . . ?
C24 C29 C28 121.6(4) . . ?
C28 C29 H29 119.2 . . ?
C120 C119 H119 120.7 . . ?
C118 C119 C120 118.6(4) . . ?
C118 C119 H119 120.7 . . ?
C113 C112 H112 121.2 . . ?
C111 C112 C113 117.6(4) . . ?
C111 C112 H112 121.2 . . ?
C134 C139 H139 119.3 . . ?
C138 C139 C134 121.5(3) . . ?
C138 C139 H139 119.3 . . ?
F10 C118 C117 118.4(4) . . ?
F10 C118 C119 119.2(4) . . ?
C117 C118 C119 122.4(3) . . ?
C152 C151 H151 121.2 . . ?
C150 C151 C152 117.5(4) . . ?
C150 C151 H151 121.2 . . ?
C48 C47 H47 120.9 . . ?
C46 C47 C48 118.2(3) . . ?
C46 C47 H47 120.9 . . ?
C14 C8 C9 124.5(3) . . ?
C7 C8 C14 116.4(3) . . ?
C7 C8 C9 118.8(3) . . ?
C108 C109 H109 119.6 . . ?
C108 C109 C110 120.9(4) . . ?
C110 C109 H109 119.6 . . ?
C91 C90 C89 114.6(3) . . ?
C91 C90 H90A 108.6 . . ?
C91 C90 H90B 108.6 . . ?
C89 C90 H90A 108.6 . . ?
C89 C90 H90B 108.6 . . ?
H90A C90 H90B 107.6 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C74 C79 H79 120.0 . . ?
C74 C79 C78 120.1(5) . . ?
C78 C79 H79 120.0 . . ?
C74 C67 C53 111.9(3) . . ?
C74 C67 H67 105.7 . . ?
C53 C67 H67 105.7 . . ?
C68 C67 C74 114.0(3) . . ?
C68 C67 C53 113.0(3) . . ?
C68 C67 H67 105.7 . . ?
C139 C138 H138 121.3 . . ?
C137 C138 C139 117.4(4) . . ?
C137 C138 H138 121.3 . . ?
C138 C137 F14 117.2(4) . . ?
C136 C137 F14 119.5(4) . . ?
C136 C137 C138 123.3(4) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.0(3) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C121 C126 H126 119.4 . . ?
C125 C126 C121 121.2(4) . . ?
C125 C126 H126 119.4 . . ?
C134 C135 H135 119.8 . . ?
C134 C135 C136 120.4(4) . . ?
C136 C135 H135 119.8 . . ?
C5 C4 C3 114.7(3) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C137 C136 C135 119.0(4) . . ?
C137 C136 H136 120.5 . . ?
C135 C136 H136 120.5 . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C33 C32 C31 117.9(4) . . ?
C30 C31 C32 121.3(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C61 C66 H66 119.4 . . ?
C65 C66 C61 121.3(4) . . ?
C65 C66 H66 119.4 . . ?
F12 C111 C110 117.8(4) . . ?
C112 C111 F12 119.1(4) . . ?
C112 C111 C110 123.1(4) . . ?
C79 C78 H78 120.9 . . ?
C77 C78 C79 118.1(4) . . ?
C77 C78 H78 120.9 . . ?
C55 C60 H60 119.1 . . ?
C55 C60 C59 121.7(4) . . ?
C59 C60 H60 119.1 . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(4) . . ?
C76 C75 H75 119.3 . . ?
F6 C27 C28 119.0(4) . . ?
C26 C27 F6 118.7(5) . . ?
C26 C27 C28 122.3(4) . . ?
C153 C154 H154 119.5 . . ?
C155 C154 C153 120.9(5) . . ?
C155 C154 H154 119.5 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(5) . . ?
C57 C56 H56 119.7 . . ?
C63 C64 F1 119.7(4) . . ?
C65 C64 F1 117.9(4) . . ?
C65 C64 C63 122.4(4) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.6(4) . . ?
C27 C26 H26 120.7 . . ?
C57 C58 F2 118.6(5) . . ?
C59 C58 F2 118.3(5) . . ?
C59 C58 C57 123.0(4) . . ?
C62 C63 H63 121.0 . . ?
C64 C63 C62 118.0(4) . . ?
C64 C63 H63 121.0 . . ?
C140 C141 H141 119.1 . . ?
C142 C141 C140 121.8(5) . . ?
C142 C141 H141 119.1 . . ?
F7 C46 C47 118.3(4) . . ?
F7 C46 C45 119.5(4) . . ?
C45 C46 C47 122.2(4) . . ?
C30 C35 H35 119.7 . . ?
C30 C35 C34 120.5(4) . . ?
C34 C35 H35 119.7 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.9(4) . . ?
C46 C45 H45 120.6 . . ?
C121 C122 H122 119.2 . . ?
C121 C122 C123 121.7(4) . . ?
C123 C122 H122 119.2 . . ?
C147 C148 H148 119.7 . . ?
C147 C148 C149 120.7(4) . . ?
C149 C148 H148 119.7 . . ?
C29 C28 H28 120.7 . . ?
C27 C28 C29 118.6(4) . . ?
C27 C28 H28 120.7 . . ?
C66 C65 H65 120.6 . . ?
C64 C65 C66 118.8(4) . . ?
C64 C65 H65 120.6 . . ?
C153 C158 H158 118.9 . . ?
C157 C158 C153 122.1(5) . . ?
C157 C158 H158 118.9 . . ?
C75 C76 H76 120.6 . . ?
C77 C76 C75 118.7(5) . . ?
C77 C76 H76 120.6 . . ?
C126 C125 H125 121.0 . . ?
C124 C125 C126 118.0(4) . . ?
C124 C125 H125 121.0 . . ?
C151 C150 F15 117.8(4) . . ?
C149 C150 F15 118.5(4) . . ?
C149 C150 C151 123.7(4) . . ?
C56 C57 H57 120.7 . . ?
C58 C57 C56 118.6(5) . . ?
C58 C57 H57 120.7 . . ?
C78 C77 F3 117.3(5) . . ?
C76 C77 F3 119.4(6) . . ?
C76 C77 C78 123.3(5) . . ?
C86 C85 H85A 107.0 . . ?
C86 C85 H85B 107.0 . . ?
C86 C85 H85C 107.5 . . ?
C86 C85 H85D 107.5 . . ?
H85A C85 H85B 106.8 . . ?
H85C C85 H85D 107.0 . . ?
C053 C85 C86 121.2(5) . . ?
C053 C85 H85A 107.0 . . ?
C053 C85 H85B 107.0 . . ?
C84 C85 C86 119.2(5) . . ?
C84 C85 H85C 107.5 . . ?
C84 C85 H85D 107.5 . . ?
C73 C68 C67 118.9(5) . . ?
C69 C68 C67 122.6(5) . . ?
C69 C68 C73 118.5(5) . . ?
C109 C110 H110 120.9 . . ?
C111 C110 C109 118.2(4) . . ?
C111 C110 H110 120.9 . . ?
C81 C82 H82A 108.0 . . ?
C81 C82 H82B 108.0 . . ?
C81 C82 H82C 105.7 . . ?
C81 C82 H82D 105.7 . . ?
H82A C82 H82B 107.3 . . ?
H82C C82 H82D 106.1 . . ?
C055 C82 C81 117.0(4) . . ?
C055 C82 H82A 108.0 . . ?
C055 C82 H82B 108.0 . . ?
C83 C82 C81 126.6(6) . . ?
C83 C82 H82C 105.7 . . ?
C83 C82 H82D 105.7 . . ?
C60 C59 H59 121.1 . . ?
C58 C59 C60 117.9(5) . . ?
C58 C59 H59 121.1 . . ?
C32 C33 F5 118.7(5) . . ?
C32 C33 C34 123.6(4) . . ?
C34 C33 F5 117.7(6) . . ?
C154 C155 H155 120.3 . . ?
C156 C155 C154 119.4(5) . . ?
C156 C155 H155 120.3 . . ?
C155 C156 F16 119.7(6) . . ?
C155 C156 C157 123.1(5) . . ?
C157 C156 F16 117.2(6) . . ?
C158 C157 H157 121.5 . . ?
C156 C157 C158 117.0(5) . . ?
C156 C157 H157 121.5 . . ?
C140 C145 H145 118.7 . . ?
C144 C145 C140 122.5(6) . . ?
C144 C145 H145 118.7 . . ?
C148 C149 H149 120.7 . . ?
C150 C149 C148 118.6(4) . . ?
C150 C149 H149 120.7 . . ?
C141 C142 H142 121.3 . . ?
C143 C142 C141 117.4(6) . . ?
C143 C142 H142 121.3 . . ?
C35 C34 H34 121.0 . . ?
C33 C34 C35 118.1(5) . . ?
C33 C34 H34 121.0 . . ?
F9 C124 C123 117.3(5) . . ?
C125 C124 F9 119.5(5) . . ?
C125 C124 C123 123.1(4) . . ?
C122 C123 H123 121.3 . . ?
C124 C123 C122 117.3(5) . . ?
C124 C123 H123 121.3 . . ?
C8 C9 H9BC 106.7 . . ?
C8 C9 H9BD 106.7 . . ?
C8 C9 H9AA 107.5 . . ?
C8 C9 H9AB 107.5 . . ?
H9BC C9 H9BD 106.6 . . ?
H9AA C9 H9AB 107.0 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9AA 107.5 . . ?
C10 C9 H9AB 107.5 . . ?
C0AA C9 C8 122.5(6) . . ?
C0AA C9 H9BC 106.7 . . ?
C0AA C9 H9BD 106.7 . . ?
C13 C12 H12A 106.5 . . ?
C13 C12 H12B 106.5 . . ?
C13 C12 H12C 108.7 . . ?
C13 C12 H12D 108.7 . . ?
H12A C12 H12B 106.5 . . ?
H12C C12 H12D 107.6 . . ?
C11 C12 C13 123.5(5) . . ?
C11 C12 H12A 106.5 . . ?
C11 C12 H12B 106.5 . . ?
C1AA C12 C13 114.3(5) . . ?
C1AA C12 H12C 108.7 . . ?
C1AA C12 H12D 108.7 . . ?
C142 C143 F13 116.9(8) . . ?
C144 C143 F13 120.0(7) . . ?
C144 C143 C142 123.1(6) . . ?
C145 C144 H144 120.9 . . ?
C143 C144 C145 118.3(6) . . ?
C143 C144 H144 120.9 . . ?
C68 C73 H73 119.7 . . ?
C72 C73 C68 120.6(7) . . ?
C72 C73 H73 119.7 . . ?
C68 C69 H69 118.9 . . ?
C68 C69 C70 122.2(8) . . ?
C70 C69 H69 118.9 . . ?
C85 C053 H05A 109.3 . . ?
C85 C053 H05B 109.3 . . ?
C85 C053 C055 111.5(5) . . ?
H05A C053 H05B 108.0 . . ?
C055 C053 H05A 109.3 . . ?
C055 C053 H05B 109.3 . . ?
C82 C055 C053 122.9(5) . . ?
C82 C055 H05C 106.6 . . ?
C82 C055 H05D 106.6 . . ?
C053 C055 H05C 106.6 . . ?
C053 C055 H05D 106.6 . . ?
H05C C055 H05D 106.6 . . ?
C73 C72 H72 120.8 . . ?
C71 C72 C73 118.4(9) . . ?
C71 C72 H72 120.8 . . ?
C69 C70 H70 121.7 . . ?
C71 C70 C69 116.6(10) . . ?
C71 C70 H70 121.7 . . ?
F4 C71 C70 116.8(13) . . ?
C72 C71 F4 119.5(13) . . ?
C72 C71 C70 123.7(9) . . ?
C9 C10 H10A 107.0 . . ?
C9 C10 H10B 107.0 . . ?
C9 C10 C11 121.3(6) . . ?
H10A C10 H10B 106.7 . . ?
C11 C10 H10A 107.0 . . ?
C11 C10 H10B 107.0 . . ?
C12 C11 C10 114.0(5) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C1AA H1AA 107.3 . . ?
C12 C1AA H1AB 107.3 . . ?
C12 C1AA C0AA 120.2(7) . . ?
H1AA C1AA H1AB 106.9 . . ?
C0AA C1AA H1AA 107.3 . . ?
C0AA C1AA H1AB 107.3 . . ?
C9 C0AA C1AA 112.3(6) . . ?
C9 C0AA H0AA 109.1 . . ?
C9 C0AA H0AB 109.1 . . ?
C1AA C0AA H0AA 109.1 . . ?
C1AA C0AA H0AB 109.1 . . ?
H0AA C0AA H0AB 107.9 . . ?
C85 C84 H84A 105.6 . . ?
C85 C84 H84B 105.6 . . ?
C85 C84 C83 126.8(7) . . ?
H84A C84 H84B 106.1 . . ?
C83 C84 H84A 105.6 . . ?
C83 C84 H84B 105.6 . . ?
C82 C83 C84 110.1(6) . . ?
C82 C83 H83A 109.6 . . ?
C82 C83 H83B 109.6 . . ?
C84 C83 H83A 109.6 . . ?
C84 C83 H83B 109.6 . . ?
H83A C83 H83B 108.1 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 0.000 0.000 666 146 ' '
2 -0.069 0.374 0.047 288 53 ' '
3 0.092 0.500 0.500 666 146 ' '
4 0.069 0.874 0.453 289 53 ' '
5 -0.069 0.126 0.547 287 53 ' '
6 0.069 0.626 0.953 288 53 ' '
7 0.202 0.076 0.130 8 0 ' '
8 0.202 0.424 0.630 8 0 ' '
9 0.235 0.555 0.123 10 0 ' '
10 0.235 0.945 0.623 10 0 ' '
11 0.764 0.055 0.377 10 0 ' '
12 0.764 0.445 0.877 10 0 ' '
13 0.798 0.576 0.370 8 0 ' '
14 0.798 0.924 0.870 8 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.642
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co5-1
_database_code_depnum_ccdc_archive 'CCDC 1998232'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H60 Cl Co F10 N3 O2'
_chemical_formula_sum            'C81 H60 Cl Co F10 N3 O2'
_chemical_formula_weight         1391.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOClCo
_chemical_oxdiff_usercomment     'C H N Co Cl F O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   18.5816(3)
_cell_length_b                   27.4361(2)
_cell_length_c                   16.5226(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.265(2)
_cell_angle_gamma                90
_cell_volume                     7553.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20584
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      75.0100
_cell_measurement_theta_min      3.0780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71121
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48495
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.639
_diffrn_reflns_theta_min         2.652
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00 -16.00   0.50    2.00    --  -47.20  20.00-155.00   50
  2  ω    -64.00 -31.00   0.50    6.00    --  -99.00  77.00-150.00   66
  3  ω   -105.00 -80.00   0.50    6.00    --  -99.00  20.00-155.00   50
  4  ω   -122.00 -35.00   0.50    2.00    --  -47.20 -20.00  37.00  174
  5  ω     35.00 104.00   0.50    2.00    --   47.20  20.00-155.00  138
  6  ω     93.00 167.00   0.50    6.00    --  103.25  20.00-155.00  148
  7  ω     91.00 155.00   0.50    6.00    --  103.25  45.00-120.00  128
  8  ω     92.00 164.00   0.50    6.00    --  103.25  15.00 -30.00  144
  9  ω     80.00 105.00   0.50    6.00    --  103.25 -94.00   0.00   50
 10  ω     79.00 108.00   0.50    6.00    --  103.25-125.00 -30.00   58
 11  ω     50.00 103.00   0.50    6.00    --  103.25 -94.00  90.00  106
 12  ω     33.00  71.00   0.50    6.00    --  103.25 -94.00   0.00   76
 13  ω     32.00  71.00   0.50    6.00    --  103.25-125.00 -30.00   78
 14  ω     17.00  91.00   0.50    2.00    --   47.20-125.00 -30.00  148
 15  ω     28.00 105.00   0.50    6.00    --  103.25 -20.00  37.00  154
 16  ω     -9.00  50.00   0.50    2.00    --   47.20 -20.00  37.00  118
 17  ω   -115.00 -26.00   0.50    6.00    --  -99.00  61.00  60.00  178
 18  ω   -127.00-102.00   0.50    6.00    --  -99.00 -20.00  37.00   50
;
_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      0.0124986000
_diffrn_orient_matrix_UB_12      -0.0154821000
_diffrn_orient_matrix_UB_13      0.0949630000
_diffrn_orient_matrix_UB_21      -0.0210424000
_diffrn_orient_matrix_UB_22      -0.0529610000
_diffrn_orient_matrix_UB_23      -0.0329242000
_diffrn_orient_matrix_UB_31      0.0891538000
_diffrn_orient_matrix_UB_32      -0.0103897000
_diffrn_orient_matrix_UB_33      0.0265978000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9558
_reflns_number_total             14476
_reflns_odcompleteness_completeness 96.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         14476
_refine_ls_number_restraints     867
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.1101
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1102P)²+18.2135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.3026
_refine_special_details          ?
_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. Restrained distances
 C2-C1 = C8-C9 = C10-C9 = C11-C10 = C12-C11 = C13-C12
 1.54 with sigma of 0.01
 C69-C68 = C73-C68 = C73-C72 = C72-C71 = C71-C70 = C70-C69
 1.39 with sigma of 0.01
 C4A-C3A = C3A-C2A = C5A-C4A = C6A-C5A = C7A-C6A = C9A-C10A = C11A-C10A = C12A-
 C11A = C13A-C12A = C13-C13A
 1.54 with sigma of 0.01
 C53A-C48A = C49A-C48A = C50A-C49A = C51A-C50A = C52A-C51A = C53A-C52A
 1.39 with sigma of 0.01
 F1A-C49A
 1.34 with sigma of 0.01
 C73A-C68A = C69A-C68A = C73A-C72A = C72A-C71A = C71A-C70A = C70A-C69A
 1.39 with sigma of 0.01
 F5A-C71A
 1.34 with sigma of 0.01
 C11A-C9A
 2.5 with sigma of 0.02
 C10A-C12A
 2.5 with sigma of 0.02
3. Rigid bond restraints
 O2, C80
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F1 \\sim N1 \\sim C50 \\sim C15 \\sim C1 \\sim C16 \\sim C12 \\sim C6 \\sim C53
\\sim C8 \\sim C68 \\sim F5 \\sim C9 \\sim C52 \\sim C2 \\sim C69 \\sim C5
\\sim C4 \\sim C70 \\sim C73 \\sim C74 \\sim C67 \\sim C3 \\sim C51 \\sim C72
\\sim C71 \\sim C11 \\sim C10 \\sim C75 \\sim C76 \\sim C7 \\sim C49: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim
C1A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim N1A \\sim C48A \\sim C53A
\\sim C52A \\sim C49A \\sim C51A \\sim C50A \\sim F1A \\sim C67A \\sim C74A
\\sim C75A \\sim C76A \\sim C68A \\sim C69A \\sim C70A \\sim C71A \\sim F5A
\\sim C72A \\sim C73A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(F6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq,
Uanis(C4A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(C77) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C71) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C67A)
\\sim Ueq, Uanis(C74A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C69A) \\sim Ueq,
Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(C72A)
\\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C49A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(C75A)
\\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C76A) \\sim Ueq,
Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H54A)=Sof(H79A)=Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C1A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=
 Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(N1A)=Sof(C48A)=Sof(C53A)=Sof(C52A)=Sof(H52A)=Sof(C49A)=Sof(C51A)=
 Sof(C50A)=Sof(H50A)=Sof(F1A)=Sof(C67A)=Sof(H67A)=Sof(C74A)=Sof(C75A)=Sof(H75A)=
 Sof(C76A)=Sof(H76A)=Sof(C68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(H70A)=
 Sof(C71A)=Sof(F5A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=1-FVAR(1)
 Sof(F1)=Sof(N1)=Sof(C50)=Sof(H50)=Sof(C15)=Sof(C1)=Sof(C16)=Sof(C12)=
 Sof(H12a)=Sof(H12b)=Sof(C6)=Sof(H54)=Sof(H79)=Sof(C53)=Sof(C8)=Sof(C68)=
 Sof(F5)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(C52)=Sof(H52)=Sof(C2)=Sof(H2a)=Sof(H2b)=
 Sof(C69)=Sof(H69)=Sof(C5)=Sof(H5a)=Sof(H5b)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(C70)=
 Sof(H70)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(C67)=Sof(H67)=Sof(C3)=Sof(H3a)=
 Sof(H3b)=Sof(C51)=Sof(C72)=Sof(H72)=Sof(C71)=Sof(C11)=Sof(H11a)=Sof(H11b)=
 Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(C75)=Sof(H75)=Sof(C76)=Sof(H76)=Sof(C7)=
 Sof(H7)=Sof(C49)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C36(H36), C23(H23), C54(H54), C54(H54A), C67(H67), C67A(H67A)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C9(H9a,H9b), C2(H2a,H2b), C5(H5a,H5b), C4(H4a,H4b), C3(H3a,
 H3b), C11(H11a,H11b), C10(H10a,H10b), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,
 H5AB), C6A(H6AA,H6AB), C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12C,H12D),
 C13A(H13C,H13D)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C38(H38), C42(H42), C39(H39), C44(H44), C41(H41),
 C29(H29), C35(H35), C28(H28), C48(H48), C45(H45), C50(H50), C47(H47), C25(H25),
  C34(H34), C31(H31), C60(H60), C78(H78), C26(H26), C79(H79), C79(H79A),
 C59(H59), C62(H62), C57(H57), C66(H66), C56(H56), C32(H32), C65(H65), C52(H52),
  C69(H69), C63(H63), C70(H70), C73(H73), C72(H72), C75(H75), C76(H76), C7(H7),
 C8A(H8A), C52A(H52A), C50A(H50A), C75A(H75A), C76A(H76A), C69A(H69A),
 C70A(H70A), C72A(H72A), C73A(H73A)
6.d Idealised Me refined as rotating group:
 C81(H81a,H81b,H81c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.41754(6) 0.34830(3) 0.82293(7) 0.0672(3) Uani 1 1 d . . . . .
Cl1 Cl 0.43519(9) 0.29814(5) 0.71728(10) 0.0709(4) Uani 1 1 d . . . . .
F6 F 0.5443(2) 0.42868(13) 1.0490(2) 0.0823(10) Uani 1 1 d . U . . .
O2 O 0.3775(3) 0.41793(15) 0.8604(4) 0.0774(12) Uani 1 1 d . U . . .
O1 O 0.3999(3) 0.41060(15) 0.7444(3) 0.0811(12) Uani 1 1 d . . . . .
F8 F 0.5964(3) 0.46295(17) 0.4859(3) 0.1224(17) Uani 1 1 d . . . . .
N3 N 0.5385(3) 0.36087(16) 0.9244(3) 0.0606(11) Uani 1 1 d . . . . .
F1 F 0.2210(6) 0.3661(3) 0.8801(7) 0.076(2) Uani 0.551(5) 1 d . U P A 1
F7 F 0.8590(3) 0.24736(17) 0.9838(4) 0.1331(19) Uani 1 1 d . . . . .
F10 F 0.4343(3) 0.68206(18) 0.6750(4) 0.147(2) Uani 1 1 d . . . . .
N2 N 0.4434(4) 0.29207(19) 0.9142(4) 0.0845(16) Uani 1 1 d . U . . .
C17 C 0.5745(3) 0.40756(18) 0.9293(4) 0.0581(13) Uani 1 1 d . . . . .
C22 C 0.6040(3) 0.42056(17) 0.8678(4) 0.0557(12) Uani 1 1 d . . . . .
C37 C 0.6766(3) 0.34583(17) 0.8551(3) 0.0534(12) Uani 1 1 d . . . . .
C43 C 0.6072(4) 0.40235(17) 0.7188(4) 0.0577(13) Uani 1 1 d . . . . .
C36 C 0.6077(3) 0.38146(17) 0.8047(4) 0.0561(12) Uani 1 1 d . . . . .
H36 H 0.558101 0.362498 0.785258 0.067 Uiso 1 1 calc R . . . .
C19 C 0.5972(4) 0.4897(2) 0.9886(4) 0.0670(15) Uani 1 1 d . . . . .
H19 H 0.593115 0.512613 1.027796 0.080 Uiso 1 1 calc R . . . .
C21 C 0.6311(3) 0.46782(18) 0.8698(4) 0.0586(13) Uani 1 1 d . . . . .
H21 H 0.652107 0.476581 0.830189 0.070 Uiso 1 1 calc R . . . .
C38 C 0.7531(4) 0.3616(2) 0.9118(4) 0.0667(14) Uani 1 1 d . . . . .
H38 H 0.763310 0.394837 0.921436 0.080 Uiso 1 1 calc R . . . .
C30 C 0.7380(4) 0.55431(19) 0.9279(5) 0.0660(15) Uani 1 1 d . . . . .
C20 C 0.6276(3) 0.50273(18) 0.9298(4) 0.0585(13) Uani 1 1 d . . . . .
C18 C 0.5727(4) 0.4422(2) 0.9892(4) 0.0674(15) Uani 1 1 d . . . . .
C24 C 0.5949(4) 0.5874(2) 0.8616(5) 0.0674(15) Uani 1 1 d . . . . .
C23 C 0.6570(4) 0.55484(18) 0.9309(4) 0.0662(15) Uani 1 1 d . . . . .
H23 H 0.667176 0.568372 0.989929 0.079 Uiso 1 1 calc R . . . .
C42 C 0.6611(4) 0.29624(18) 0.8437(4) 0.0615(13) Uani 1 1 d . . . . .
H42 H 0.609457 0.285366 0.806723 0.074 Uiso 1 1 calc R . . . .
N1 N 0.2946(9) 0.3250(4) 0.7868(8) 0.056(3) Uani 0.551(5) 1 d . U P A 1
C80 C 0.3808(4) 0.4350(3) 0.7986(6) 0.0825(19) Uani 1 1 d . U . . .
C39 C 0.8152(4) 0.3283(2) 0.9549(5) 0.0777(17) Uani 1 1 d . . . . .
H39 H 0.867178 0.338717 0.991911 0.093 Uiso 1 1 calc R . . . .
F9 F 0.9583(4) 0.5485(3) 0.9273(6) 0.185(3) Uani 1 1 d . . . . .
C44 C 0.6742(5) 0.4056(3) 0.7035(4) 0.0835(19) Uani 1 1 d . . . . .
H44 H 0.722813 0.393405 0.746472 0.100 Uiso 1 1 calc R . . . .
C41 C 0.7226(4) 0.2624(2) 0.8872(4) 0.0761(17) Uani 1 1 d . . . . .
H41 H 0.712921 0.229069 0.879773 0.091 Uiso 1 1 calc R . . . .
C29 C 0.5896(4) 0.6359(2) 0.8827(6) 0.0832(19) Uani 1 1 d . . . . .
H29 H 0.622991 0.647122 0.940399 0.100 Uiso 1 1 calc R . . . .
C35 C 0.8021(5) 0.5302(3) 0.9936(6) 0.089(2) Uani 1 1 d . . . . .
H35 H 0.795719 0.515350 1.040578 0.107 Uiso 1 1 calc R . . . .
C28 C 0.5369(5) 0.6676(2) 0.8213(7) 0.096(2) Uani 1 1 d . . . . .
H28 H 0.534526 0.700008 0.836577 0.116 Uiso 1 1 calc R . . . .
C46 C 0.6005(6) 0.4425(2) 0.5636(5) 0.086(2) Uani 1 1 d . . . . .
C13 C 0.5724(4) 0.3282(2) 0.9837(4) 0.0769(17) Uani 1 1 d D U . . .
C40 C 0.7972(5) 0.2802(3) 0.9408(5) 0.090(2) Uani 1 1 d . . . . .
C14 C 0.5209(5) 0.2848(3) 0.9718(5) 0.090(2) Uani 1 1 d . U . . .
C48 C 0.5362(5) 0.4191(2) 0.6517(5) 0.0828(18) Uani 1 1 d . . . . .
H48 H 0.489430 0.416693 0.658948 0.099 Uiso 1 1 calc R . . . .
F3 F 0.0728(5) 0.1543(2) 0.4950(6) 0.216(4) Uani 1 1 d . . . . .
C45 C 0.6709(5) 0.4266(3) 0.6264(5) 0.096(2) Uani 1 1 d . . . . .
H45 H 0.717062 0.429561 0.618173 0.115 Uiso 1 1 calc R . . . .
C50 C 0.1326(8) 0.4132(5) 0.7542(9) 0.065(3) Uani 0.551(5) 1 d . U P A 1
H50 H 0.110450 0.427710 0.788863 0.078 Uiso 0.551(5) 1 calc R . P A 1
C27 C 0.4879(5) 0.6508(3) 0.7369(7) 0.103(3) Uani 1 1 d . . . . .
C15 C 0.3715(11) 0.2643(5) 0.8866(11) 0.064(3) Uani 0.551(5) 1 d . U P A 1
C1 C 0.2949(7) 0.2855(6) 0.8255(10) 0.062(3) Uani 0.551(5) 1 d D U P A 1
C47 C 0.5330(5) 0.4394(3) 0.5741(5) 0.099(2) Uani 1 1 d . . . . .
H47 H 0.484676 0.450931 0.529425 0.119 Uiso 1 1 calc R . . . .
C25 C 0.5432(5) 0.5722(3) 0.7780(6) 0.103(3) Uani 1 1 d . . . . .
H25 H 0.543623 0.539740 0.762293 0.124 Uiso 1 1 calc R . . . .
C16 C 0.2246(9) 0.3544(4) 0.7420(12) 0.058(3) Uani 0.551(5) 1 d . U P A 1
C34 C 0.8752(5) 0.5275(3) 0.9919(7) 0.105(3) Uani 1 1 d . . . . .
H34 H 0.917129 0.509816 1.035524 0.126 Uiso 1 1 calc R . . . .
C33 C 0.8848(5) 0.5501(3) 0.9279(8) 0.118(3) Uani 1 1 d . . . . .
C55 C 0.1823(5) 0.2872(3) 0.5770(6) 0.112(3) Uani 1 1 d . . . . .
C12 C 0.6591(6) 0.3321(5) 1.0584(5) 0.060(3) Uani 0.551(5) 1 d D U P A 1
H12A H 0.676028 0.365897 1.067014 0.072 Uiso 0.551(5) 1 calc R . P A 1
H12B H 0.694961 0.313909 1.041189 0.072 Uiso 0.551(5) 1 calc R . P A 1
C31 C 0.7496(5) 0.5754(3) 0.8608(7) 0.111(3) Uani 1 1 d . . . . .
H31 H 0.707029 0.591268 0.814427 0.133 Uiso 1 1 calc R . . . .
C6 C 0.3903(10) 0.2180(5) 0.9299(11) 0.084(4) Uani 0.551(5) 1 d . U P A 1
C54 C 0.2242(5) 0.3371(3) 0.6046(7) 0.118(3) Uani 1 1 d . . . . .
H54 H 0.281601 0.331544 0.642145 0.142 Uiso 0.551(5) 1 calc R . P A 1
H54A H 0.281544 0.329221 0.634226 0.142 Uiso 0.449(5) 1 calc R . P A 2
C60 C 0.2252(6) 0.2472(3) 0.5706(6) 0.116(3) Uani 1 1 d . . . . .
H60 H 0.279211 0.250660 0.584574 0.140 Uiso 1 1 calc R . . . .
C78 C 0.0585(6) 0.5606(4) 0.8090(6) 0.118(3) Uani 1 1 d . U . . .
H78 H 0.032935 0.573657 0.841422 0.142 Uiso 1 1 calc R . . . .
C81 C 0.3585(7) 0.4889(3) 0.7698(7) 0.131(3) Uani 1 1 d . . . . .
H81A H 0.402470 0.509641 0.806729 0.196 Uiso 1 1 calc GR . . . .
H81B H 0.311801 0.497668 0.777281 0.196 Uiso 1 1 calc GR . . . .
H81C H 0.347529 0.492719 0.707674 0.196 Uiso 1 1 calc GR . . . .
C26 C 0.4893(6) 0.6044(3) 0.7151(6) 0.118(3) Uani 1 1 d . . . . .
H26 H 0.454360 0.593344 0.657861 0.142 Uiso 1 1 calc R . . . .
C79 C 0.0304(6) 0.5178(3) 0.7584(7) 0.118(3) Uani 1 1 d . U . . .
H79 H -0.003262 0.496254 0.768787 0.142 Uiso 0.551(5) 1 calc R . P A 1
H79A H -0.024422 0.511354 0.729916 0.142 Uiso 0.449(5) 1 calc R . P A 2
F4 F 0.1494(6) 0.6246(3) 0.8571(6) 0.229(4) Uani 1 1 d . U . . .
F2 F 0.1866(6) 0.4671(3) 0.3270(7) 0.255(6) Uani 1 1 d . . . . .
C61 C 0.2148(6) 0.3704(3) 0.5257(8) 0.133(4) Uani 1 1 d . . . . .
C53 C 0.1959(7) 0.3663(4) 0.6518(9) 0.061(3) Uani 0.551(5) 1 d . U P A 1
C59 C 0.1887(7) 0.2025(3) 0.5438(7) 0.133(4) Uani 1 1 d . . . . .
H59 H 0.217684 0.175467 0.540877 0.160 Uiso 1 1 calc R . . . .
C8 C 0.5590(8) 0.2365(5) 1.0128(9) 0.082(4) Uani 0.551(5) 1 d D U P A 1
C62 C 0.2722(6) 0.4044(3) 0.5387(8) 0.142(4) Uani 1 1 d . . . . .
H62 H 0.317737 0.405998 0.593855 0.170 Uiso 1 1 calc R . . . .
C57 C 0.0650(6) 0.2365(4) 0.5267(8) 0.161(5) Uani 1 1 d . . . . .
H57 H 0.010800 0.232563 0.511369 0.193 Uiso 1 1 calc R . . . .
C68 C -0.0434(7) 0.4446(3) 0.5804(9) 0.068(3) Uani 0.551(5) 1 d D U P A 1
C66 C 0.1467(6) 0.3681(4) 0.4403(9) 0.151(5) Uani 1 1 d . . . . .
H66 H 0.108834 0.343585 0.428775 0.181 Uiso 1 1 calc R . . . .
C58 C 0.1098(8) 0.1989(4) 0.5219(8) 0.158(5) Uani 1 1 d . . . . .
C56 C 0.1024(6) 0.2813(3) 0.5552(8) 0.147(5) Uani 1 1 d . . . . .
H56 H 0.072904 0.307702 0.559603 0.177 Uiso 1 1 calc R . . . .
C32 C 0.8241(6) 0.5740(4) 0.8600(9) 0.150(5) Uani 1 1 d . . . . .
H32 H 0.832147 0.588982 0.814172 0.180 Uiso 1 1 calc R . . . .
F5 F -0.2750(5) 0.3908(4) 0.4498(7) 0.131(3) Uani 0.551(5) 1 d . U P A 1
C65 C 0.1368(8) 0.4008(5) 0.3766(10) 0.180(6) Uani 1 1 d . . . . .
H65 H 0.089822 0.400611 0.322870 0.216 Uiso 1 1 calc R . . . .
C9 C 0.6477(9) 0.2257(5) 1.0668(9) 0.108(5) Uani 0.551(5) 1 d D U P A 1
H9A H 0.676098 0.233667 1.031351 0.129 Uiso 0.551(5) 1 calc R . P A 1
H9B H 0.655490 0.191298 1.081744 0.129 Uiso 0.551(5) 1 calc R . P A 1
C52 C 0.1378(6) 0.4032(4) 0.6169(8) 0.065(3) Uani 0.551(5) 1 d . U P A 1
H52 H 0.119825 0.411903 0.556677 0.079 Uiso 0.551(5) 1 calc R . P A 1
C2 C 0.2198(8) 0.2587(4) 0.8180(9) 0.074(3) Uani 0.551(5) 1 d D U P A 1
H2A H 0.225554 0.252722 0.878475 0.089 Uiso 0.551(5) 1 calc R . P A 1
H2B H 0.173847 0.279910 0.787893 0.089 Uiso 0.551(5) 1 calc R . P A 1
C77 C 0.1228(8) 0.5820(4) 0.8093(8) 0.141(4) Uani 1 1 d . U . . .
C64 C 0.1948(9) 0.4346(5) 0.3892(11) 0.184(6) Uani 1 1 d . . . . .
C69 C -0.0589(6) 0.3947(4) 0.5676(9) 0.074(3) Uani 0.551(5) 1 d D U P A 1
H69 H -0.016168 0.372962 0.592019 0.089 Uiso 0.551(5) 1 calc R . P A 1
C5 C 0.3305(11) 0.1772(5) 0.9023(13) 0.102(4) Uani 0.551(5) 1 d . U P A 1
H5A H 0.297985 0.180313 0.934530 0.123 Uiso 0.551(5) 1 calc R . P A 1
H5B H 0.358966 0.146442 0.919508 0.123 Uiso 0.551(5) 1 calc R . P A 1
C63 C 0.2632(8) 0.4371(4) 0.4701(10) 0.176(6) Uani 1 1 d . . . . .
H63 H 0.302729 0.460063 0.478672 0.211 Uiso 1 1 calc R . . . .
C4 C 0.2756(11) 0.1768(6) 0.8007(11) 0.096(4) Uani 0.551(5) 1 d . U P A 1
H4A H 0.256729 0.143770 0.783041 0.115 Uiso 0.551(5) 1 calc R . P A 1
H4B H 0.307334 0.185715 0.769534 0.115 Uiso 0.551(5) 1 calc R . P A 1
C70 C -0.1364(6) 0.3764(5) 0.5192(12) 0.095(4) Uani 0.551(5) 1 d D U P A 1
H70 H -0.145303 0.343422 0.505212 0.114 Uiso 0.551(5) 1 calc R . P A 1
C73 C -0.1102(6) 0.4750(4) 0.5503(8) 0.071(3) Uani 0.551(5) 1 d D U P A 1
H73 H -0.101744 0.508283 0.561049 0.086 Uiso 0.551(5) 1 calc R . P A 1
C74 C 0.0587(8) 0.5081(5) 0.6827(9) 0.080(3) Uani 0.551(5) 1 d . U P A 1
C67 C 0.0413(7) 0.4653(4) 0.6217(8) 0.070(3) Uani 0.551(5) 1 d . U P A 1
H67 H 0.049110 0.477103 0.570148 0.083 Uiso 0.551(5) 1 calc R . P A 1
C3 C 0.2024(10) 0.2106(5) 0.7679(11) 0.092(4) Uani 0.551(5) 1 d . U P A 1
H3A H 0.183955 0.217003 0.704095 0.111 Uiso 0.551(5) 1 calc R . P A 1
H3B H 0.159488 0.194184 0.775295 0.111 Uiso 0.551(5) 1 calc R . P A 1
C51 C 0.1064(7) 0.4268(4) 0.6661(8) 0.067(3) Uani 0.551(5) 1 d . U P A 1
C72 C -0.1882(6) 0.4586(4) 0.5054(9) 0.084(3) Uani 0.551(5) 1 d D U P A 1
H72 H -0.231375 0.480135 0.484570 0.101 Uiso 0.551(5) 1 calc R . P A 1
C71 C -0.1996(7) 0.4090(4) 0.4927(9) 0.088(3) Uani 0.551(5) 1 d D U P A 1
C11 C 0.6625(9) 0.3111(5) 1.1471(7) 0.098(4) Uani 0.551(5) 1 d D U P A 1
H11A H 0.703828 0.327872 1.198355 0.118 Uiso 0.551(5) 1 calc R . P A 1
H11B H 0.611521 0.316491 1.148591 0.118 Uiso 0.551(5) 1 calc R . P A 1
C10 C 0.6809(11) 0.2564(5) 1.1539(9) 0.123(5) Uani 0.551(5) 1 d D U P A 1
H10A H 0.661059 0.242247 1.193953 0.148 Uiso 0.551(5) 1 calc R . P A 1
H10B H 0.738812 0.252667 1.183003 0.148 Uiso 0.551(5) 1 calc R . P A 1
C75 C 0.1121(10) 0.5431(6) 0.6772(12) 0.114(4) Uani 0.551(5) 1 d . U P A 1
H75 H 0.131115 0.539767 0.633989 0.137 Uiso 0.551(5) 1 calc R . P A 1
C76 C 0.1367(13) 0.5830(8) 0.7371(15) 0.136(6) Uani 0.551(5) 1 d . U P A 1
H76 H 0.162206 0.609569 0.726264 0.163 Uiso 0.551(5) 1 calc R . P A 1
C7 C 0.4667(13) 0.2099(6) 0.9964(14) 0.098(5) Uani 0.551(5) 1 d . U P A 1
H7 H 0.470430 0.186885 1.039428 0.118 Uiso 0.551(5) 1 calc R . P A 1
C2A C 0.3195(12) 0.2704(6) 0.8566(13) 0.066(4) Uani 0.449(5) 1 d D U P A 2
C3A C 0.2507(10) 0.2424(5) 0.8620(13) 0.088(4) Uani 0.449(5) 1 d D U P A 2
H3AA H 0.202421 0.262150 0.836222 0.105 Uiso 0.449(5) 1 calc R . P A 2
H3AB H 0.263650 0.236471 0.924846 0.105 Uiso 0.449(5) 1 calc R . P A 2
C4A C 0.2346(10) 0.1934(6) 0.8115(13) 0.090(5) Uani 0.449(5) 1 d D U P A 2
H4AA H 0.194489 0.175547 0.822128 0.108 Uiso 0.449(5) 1 calc R . P A 2
H4AB H 0.212734 0.199699 0.747277 0.108 Uiso 0.449(5) 1 calc R . P A 2
C5A C 0.3099(10) 0.1615(6) 0.8404(12) 0.091(5) Uani 0.449(5) 1 d D U P A 2
H5AA H 0.337235 0.170532 0.804340 0.109 Uiso 0.449(5) 1 calc R . P A 2
H5AB H 0.293124 0.127785 0.826476 0.109 Uiso 0.449(5) 1 calc R . P A 2
C6A C 0.3703(11) 0.1648(6) 0.9406(11) 0.096(5) Uani 0.449(5) 1 d D U P A 2
H6AA H 0.342134 0.170737 0.977008 0.115 Uiso 0.449(5) 1 calc R . P A 2
H6AB H 0.399418 0.134289 0.960120 0.115 Uiso 0.449(5) 1 calc R . P A 2
C7A C 0.4290(13) 0.2065(6) 0.9526(15) 0.082(4) Uani 0.449(5) 1 d D U P A 2
C8A C 0.5091(12) 0.1995(7) 1.0029(13) 0.088(5) Uani 0.449(5) 1 d . U P A 2
H8A H 0.540746 0.171614 1.017163 0.106 Uiso 0.449(5) 1 calc R . P A 2
C9A C 0.5265(9) 0.2453(8) 1.0245(12) 0.089(5) Uani 0.449(5) 1 d D U P A 2
C1A C 0.4037(10) 0.2521(6) 0.9100(11) 0.058(4) Uani 0.449(5) 1 d . U P A 2
C10A C 0.6096(9) 0.2319(7) 1.0989(12) 0.111(5) Uani 0.449(5) 1 d D U P A 2
H10C H 0.619285 0.249615 1.153553 0.133 Uiso 0.449(5) 1 calc R . P A 2
H10D H 0.611050 0.197317 1.111872 0.133 Uiso 0.449(5) 1 calc R . P A 2
C11A C 0.6753(11) 0.2439(7) 1.0709(17) 0.138(7) Uani 0.449(5) 1 d D U P A 2
H11C H 0.655303 0.240128 1.006178 0.165 Uiso 0.449(5) 1 calc R . P A 2
H11D H 0.720577 0.222096 1.100698 0.165 Uiso 0.449(5) 1 calc R . P A 2
C12A C 0.7014(12) 0.2972(6) 1.0988(18) 0.138(6) Uani 0.449(5) 1 d D U P A 2
H12C H 0.737925 0.297565 1.162628 0.166 Uiso 0.449(5) 1 calc R . P A 2
H12D H 0.731327 0.308119 1.066691 0.166 Uiso 0.449(5) 1 calc R . P A 2
C13A C 0.6350(12) 0.3345(8) 1.0823(9) 0.116(7) Uani 0.449(5) 1 d D U P A 2
H13C H 0.656733 0.367299 1.092287 0.139 Uiso 0.449(5) 1 calc R . P A 2
H13D H 0.610927 0.328659 1.122800 0.139 Uiso 0.449(5) 1 calc R . P A 2
C49 C 0.1918(7) 0.3779(4) 0.7926(8) 0.067(3) Uani 0.551(5) 1 d . U P A 1
N1A N 0.3134(11) 0.3125(7) 0.8186(11) 0.067(4) Uani 0.449(5) 1 d . U P A 2
C48A C 0.2420(10) 0.3397(6) 0.7860(10) 0.069(4) Uani 0.449(5) 1 d D U P A 2
C53A C 0.2012(10) 0.3543(6) 0.6965(12) 0.069(4) Uani 0.449(5) 1 d D U P A 2
C52A C 0.1361(8) 0.3855(6) 0.6733(10) 0.081(4) Uani 0.449(5) 1 d D U P A 2
H52A H 0.108194 0.395301 0.613388 0.097 Uiso 0.449(5) 1 calc R . P A 2
C49A C 0.2174(12) 0.3576(8) 0.8489(8) 0.079(6) Uani 0.449(5) 1 d D U P A 2
C51A C 0.1109(12) 0.4029(8) 0.7358(9) 0.086(6) Uani 0.449(5) 1 d D U P A 2
C50A C 0.1522(8) 0.3889(5) 0.8259(9) 0.075(4) Uani 0.449(5) 1 d D U P A 2
H50A H 0.136868 0.400069 0.869111 0.090 Uiso 0.449(5) 1 calc R . P A 2
F1A F 0.2594(5) 0.3441(3) 0.9357(6) 0.079(2) Uani 0.449(5) 1 d D U P A 2
C67A C 0.0430(10) 0.4401(6) 0.7117(12) 0.092(4) Uani 0.449(5) 1 d . U P A 2
H67A H 0.020841 0.429783 0.752781 0.110 Uiso 0.449(5) 1 calc R . P A 2
C74A C 0.0767(10) 0.4894(6) 0.7515(12) 0.085(4) Uani 0.449(5) 1 d . U P A 2
C75A C 0.1516(12) 0.5056(8) 0.7616(13) 0.107(5) Uani 0.449(5) 1 d . U P A 2
H75A H 0.182389 0.484945 0.744835 0.129 Uiso 0.449(5) 1 calc R . P A 2
C76A C 0.1816(14) 0.5512(9) 0.7958(15) 0.119(6) Uani 0.449(5) 1 d . U P A 2
H76A H 0.233341 0.561366 0.808901 0.143 Uiso 0.449(5) 1 calc R . P A 2
C68A C -0.0313(18) 0.4357(9) 0.6214(19) 0.138(7) Uani 0.449(5) 1 d D U P A 2
C69A C -0.0726(17) 0.3920(10) 0.613(2) 0.151(8) Uani 0.449(5) 1 d D U P A 2
H69A H -0.065531 0.368952 0.657583 0.182 Uiso 0.449(5) 1 calc R . P A 2
C70A C -0.127(2) 0.3916(13) 0.522(2) 0.183(9) Uani 0.449(5) 1 d D U P A 2
H70A H -0.147998 0.361135 0.498112 0.219 Uiso 0.449(5) 1 calc R . P A 2
C71A C -0.1551(16) 0.4303(11) 0.4608(17) 0.173(8) Uani 0.449(5) 1 d D U P A 2
F5A F -0.2203(11) 0.4202(8) 0.3848(13) 0.209(7) Uani 0.449(5) 1 d D U P A 2
C72A C -0.1125(17) 0.4733(10) 0.4754(19) 0.174(8) Uani 0.449(5) 1 d D U P A 2
H72A H -0.121001 0.496787 0.431509 0.209 Uiso 0.449(5) 1 calc R . P A 2
C73A C -0.0550(18) 0.4765(11) 0.5652(17) 0.158(8) Uani 0.449(5) 1 d D U P A 2
H73A H -0.031837 0.506586 0.588169 0.189 Uiso 0.449(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3570(16) . ?
Co1 O2 2.234(4) . ?
Co1 O1 2.083(5) . ?
Co1 N3 2.156(5) . ?
Co1 N2 2.060(6) . ?
Co1 N1 2.187(14) . ?
Co1 C80 2.457(7) . ?
Co1 N1A 2.14(2) . ?
F6 C18 1.361(7) . ?
O2 C80 1.149(9) . ?
O1 C80 1.287(7) . ?
F8 C46 1.374(8) . ?
N3 C17 1.430(7) . ?
N3 C13 1.270(7) . ?
F1 C49 1.340(14) . ?
F7 C40 1.382(8) . ?
F10 C27 1.368(9) . ?
N2 C14 1.343(10) . ?
N2 C15 1.427(17) . ?
N2 C1A 1.306(16) . ?
C17 C22 1.397(8) . ?
C17 C18 1.383(7) . ?
C22 C36 1.519(6) . ?
C22 C21 1.386(7) . ?
C37 C36 1.532(7) . ?
C37 C38 1.381(8) . ?
C37 C42 1.386(7) . ?
C43 C36 1.526(7) . ?
C43 C44 1.378(9) . ?
C43 C48 1.374(9) . ?
C36 H36 0.9800 . ?
C19 H19 0.9300 . ?
C19 C20 1.369(8) . ?
C19 C18 1.382(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.401(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(9) . ?
C30 C23 1.529(8) . ?
C30 C35 1.374(9) . ?
C30 C31 1.349(10) . ?
C20 C23 1.527(7) . ?
C24 C23 1.507(9) . ?
C24 C29 1.390(8) . ?
C24 C25 1.352(10) . ?
C23 H23 0.9800 . ?
C42 H42 0.9300 . ?
C42 C41 1.398(8) . ?
N1 C1 1.256(19) . ?
N1 C16 1.429(18) . ?
C80 C81 1.553(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.357(10) . ?
F9 C33 1.371(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.374(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.363(10) . ?
C29 H29 0.9300 . ?
C29 C28 1.367(10) . ?
C35 H35 0.9300 . ?
C35 C34 1.374(11) . ?
C28 H28 0.9300 . ?
C28 C27 1.364(12) . ?
C46 C45 1.333(11) . ?
C46 C47 1.342(11) . ?
C13 C14 1.485(9) . ?
C13 C12 1.540(8) . ?
C13 C13A 1.536(10) . ?
C14 C8 1.513(16) . ?
C14 C9A 1.36(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.375(10) . ?
F3 C58 1.378(11) . ?
C45 H45 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.367(18) . ?
C50 C49 1.389(18) . ?
C27 C26 1.326(11) . ?
C15 C1 1.453(19) . ?
C15 C6 1.423(19) . ?
C1 C2 1.534(9) . ?
C47 H47 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.393(11) . ?
C16 C53 1.382(19) . ?
C16 C49 1.391(17) . ?
C34 H34 0.9300 . ?
C34 C33 1.304(12) . ?
C33 C32 1.356(13) . ?
C55 C54 1.541(11) . ?
C55 C60 1.389(10) . ?
C55 C56 1.374(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.550(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(11) . ?
C6 C5 1.50(2) . ?
C6 C7 1.37(2) . ?
C54 H54 0.9800 . ?
C54 H54A 0.9800 . ?
C54 C61 1.536(15) . ?
C54 C53 1.375(14) . ?
C54 C53A 1.81(2) . ?
C60 H60 0.9300 . ?
C60 C59 1.377(12) . ?
C78 H78 0.9300 . ?
C78 C79 1.402(13) . ?
C78 C77 1.329(14) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C26 H26 0.9300 . ?
C79 H79 0.9300 . ?
C79 H79A 0.9300 . ?
C79 C74 1.579(17) . ?
C79 C74A 1.205(17) . ?
F4 C77 1.374(12) . ?
F2 C64 1.319(16) . ?
C61 C62 1.361(14) . ?
C61 C66 1.419(13) . ?
C53 C52 1.403(16) . ?
C59 H59 0.9300 . ?
C59 C58 1.349(15) . ?
C8 C9 1.517(10) . ?
C8 C7 1.77(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.396(17) . ?
C57 H57 0.9300 . ?
C57 C58 1.351(15) . ?
C57 C56 1.387(12) . ?
C68 C69 1.395(9) . ?
C68 C73 1.393(9) . ?
C68 C67 1.521(16) . ?
C66 H66 0.9300 . ?
C66 C65 1.333(18) . ?
C56 H56 0.9300 . ?
C32 H32 0.9300 . ?
F5 C71 1.356(14) . ?
C65 H65 0.9300 . ?
C65 C64 1.366(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.542(10) . ?
C52 H52 0.9300 . ?
C52 C51 1.356(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.513(17) . ?
C77 C76 1.33(2) . ?
C77 C76A 1.47(2) . ?
C64 C63 1.379(16) . ?
C69 H69 0.9300 . ?
C69 C70 1.396(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.53(2) . ?
C63 H63 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.53(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.385(9) . ?
C73 H73 0.9300 . ?
C73 C72 1.379(9) . ?
C74 C67 1.488(15) . ?
C74 C75 1.41(2) . ?
C67 H67 0.9800 . ?
C67 C51 1.528(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C72 H72 0.9300 . ?
C72 C71 1.379(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.533(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C75 H75 0.9300 . ?
C75 C76 1.41(2) . ?
C76 H76 0.9300 . ?
C7 H7 0.9300 . ?
C2A C3A 1.528(10) . ?
C2A C1A 1.50(2) . ?
C2A N1A 1.30(2) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.541(10) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.537(10) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.538(10) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.533(10) . ?
C7A C8A 1.36(3) . ?
C7A C9A 1.98(2) . ?
C7A C1A 1.41(2) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.31(3) . ?
C9A C10A 1.534(10) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11A 1.520(10) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.547(10) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.530(10) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
N1A C48A 1.41(2) . ?
C48A C53A 1.390(10) . ?
C48A C49A 1.396(10) . ?
C53A C52A 1.391(9) . ?
C52A H52A 0.9300 . ?
C52A C51A 1.393(10) . ?
C49A C50A 1.393(10) . ?
C49A F1A 1.348(9) . ?
C51A C50A 1.394(10) . ?
C51A C67A 1.53(2) . ?
C50A H50A 0.9300 . ?
C67A H67A 0.9800 . ?
C67A C74A 1.51(2) . ?
C67A C68A 1.52(3) . ?
C74A C75A 1.40(2) . ?
C75A H75A 0.9300 . ?
C75A C76A 1.39(3) . ?
C76A H76A 0.9300 . ?
C68A C69A 1.397(10) . ?
C68A C73A 1.397(10) . ?
C69A H69A 0.9300 . ?
C69A C70A 1.401(10) . ?
C70A H70A 0.9300 . ?
C70A C71A 1.395(10) . ?
C71A F5A 1.332(10) . ?
C71A C72A 1.382(10) . ?
C72A H72A 0.9300 . ?
C72A C73A 1.396(10) . ?
C73A H73A 0.9300 . ?

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
Cl1 Co1 C80 124.3(2) . . ?
O2 Co1 Cl1 151.26(16) . . ?
O2 Co1 C80 27.83(19) . . ?
O1 Co1 Cl1 93.02(13) . . ?
O1 Co1 O2 59.41(18) . . ?
O1 Co1 N3 100.12(18) . . ?
O1 Co1 N1 102.3(3) . . ?
O1 Co1 C80 31.6(2) . . ?
O1 Co1 N1A 117.7(5) . . ?
N3 Co1 Cl1 103.32(12) . . ?
N3 Co1 O2 90.46(17) . . ?
N3 Co1 N1 149.7(3) . . ?
N3 Co1 C80 95.2(2) . . ?
N2 Co1 Cl1 92.36(16) . . ?
N2 Co1 O2 115.8(2) . . ?
N2 Co1 O1 172.86(19) . . ?
N2 Co1 N3 74.0(2) . . ?
N2 Co1 N1 81.8(4) . . ?
N2 Co1 C80 143.3(3) . . ?
N2 Co1 N1A 66.2(5) . . ?
N1 Co1 Cl1 95.6(3) . . ?
N1 Co1 O2 83.7(3) . . ?
N1 Co1 C80 93.3(3) . . ?
N1A Co1 Cl1 97.3(5) . . ?
N1A Co1 O2 89.7(5) . . ?
N1A Co1 N3 135.6(4) . . ?
N1A Co1 C80 104.9(5) . . ?
C80 O2 Co1 86.9(4) . . ?
C80 O1 Co1 90.5(5) . . ?
C17 N3 Co1 119.2(4) . . ?
C13 N3 Co1 118.5(4) . . ?
C13 N3 C17 121.9(5) . . ?
C14 N2 Co1 117.4(4) . . ?
C14 N2 C15 134.8(9) . . ?
C15 N2 Co1 106.5(7) . . ?
C1A N2 Co1 130.2(8) . . ?
C1A N2 C14 108.5(9) . . ?
C22 C17 N3 120.7(4) . . ?
C18 C17 N3 119.8(5) . . ?
C18 C17 C22 119.1(5) . . ?
C17 C22 C36 118.1(4) . . ?
C21 C22 C17 118.5(4) . . ?
C21 C22 C36 123.4(5) . . ?
C38 C37 C36 122.0(5) . . ?
C38 C37 C42 119.3(5) . . ?
C42 C37 C36 118.6(5) . . ?
C44 C43 C36 124.1(5) . . ?
C48 C43 C36 118.9(6) . . ?
C48 C43 C44 117.0(6) . . ?
C22 C36 C37 111.0(4) . . ?
C22 C36 C43 112.9(4) . . ?
C22 C36 H36 106.1 . . ?
C37 C36 H36 106.1 . . ?
C43 C36 C37 113.9(4) . . ?
C43 C36 H36 106.1 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.5(5) . . ?
C18 C19 H19 120.2 . . ?
C22 C21 H21 119.1 . . ?
C22 C21 C20 121.7(5) . . ?
C20 C21 H21 119.1 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(6) . . ?
C39 C38 H38 119.6 . . ?
C35 C30 C23 120.0(6) . . ?
C31 C30 C23 122.7(6) . . ?
C31 C30 C35 117.3(6) . . ?
C19 C20 C21 119.1(5) . . ?
C19 C20 C23 119.6(4) . . ?
C21 C20 C23 121.4(5) . . ?
F6 C18 C17 118.2(5) . . ?
F6 C18 C19 119.8(5) . . ?
C19 C18 C17 122.0(5) . . ?
C29 C24 C23 119.5(6) . . ?
C25 C24 C23 123.5(5) . . ?
C25 C24 C29 117.0(6) . . ?
C30 C23 H23 106.1 . . ?
C20 C23 C30 110.0(4) . . ?
C20 C23 H23 106.1 . . ?
C24 C23 C30 114.5(5) . . ?
C24 C23 C20 113.4(5) . . ?
C24 C23 H23 106.1 . . ?
C37 C42 H42 119.7 . . ?
C37 C42 C41 120.6(6) . . ?
C41 C42 H42 119.7 . . ?
C1 N1 Co1 110.1(10) . . ?
C1 N1 C16 123.4(13) . . ?
C16 N1 Co1 125.3(8) . . ?
O2 C80 Co1 65.2(4) . . ?
O2 C80 O1 123.1(7) . . ?
O2 C80 C81 123.2(6) . . ?
O1 C80 Co1 57.9(3) . . ?
O1 C80 C81 113.6(8) . . ?
C81 C80 Co1 171.5(6) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 C38 117.7(6) . . ?
C40 C39 H39 121.2 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(7) . . ?
C45 C44 H44 119.2 . . ?
C42 C41 H41 121.3 . . ?
C40 C41 C42 117.5(6) . . ?
C40 C41 H41 121.3 . . ?
C24 C29 H29 119.0 . . ?
C28 C29 C24 122.0(7) . . ?
C28 C29 H29 119.0 . . ?
C30 C35 H35 119.0 . . ?
C34 C35 C30 121.9(7) . . ?
C34 C35 H35 119.0 . . ?
C29 C28 H28 120.7 . . ?
C27 C28 C29 118.6(6) . . ?
C27 C28 H28 120.7 . . ?
C45 C46 F8 119.4(8) . . ?
C45 C46 C47 122.0(7) . . ?
C47 C46 F8 118.6(8) . . ?
N3 C13 C14 113.2(6) . . ?
N3 C13 C12 123.7(6) . . ?
N3 C13 C13A 128.5(10) . . ?
C14 C13 C12 123.1(7) . . ?
C14 C13 C13A 111.9(12) . . ?
C39 C40 F7 117.4(7) . . ?
C39 C40 C41 124.2(6) . . ?
C41 C40 F7 118.4(6) . . ?
N2 C14 C13 113.6(6) . . ?
N2 C14 C8 126.2(7) . . ?
N2 C14 C9A 109.0(9) . . ?
C13 C14 C8 119.7(8) . . ?
C9A C14 C13 133.5(10) . . ?
C43 C48 H48 119.4 . . ?
C43 C48 C47 121.1(7) . . ?
C47 C48 H48 119.4 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.0(8) . . ?
C46 C45 H45 120.5 . . ?
C51 C50 H50 119.6 . . ?
C51 C50 C49 120.9(12) . . ?
C49 C50 H50 119.6 . . ?
C28 C27 F10 119.2(7) . . ?
C26 C27 F10 119.6(9) . . ?
C26 C27 C28 121.2(8) . . ?
N2 C15 C1 119.9(11) . . ?
C6 C15 N2 109.3(14) . . ?
C6 C15 C1 130.8(15) . . ?
N1 C1 C15 118.8(12) . . ?
N1 C1 C2 125.0(13) . . ?
C15 C1 C2 116.1(14) . . ?
C46 C47 C48 119.3(7) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(7) . . ?
C26 C25 H25 119.4 . . ?
C53 C16 N1 121.3(12) . . ?
C53 C16 C49 118.4(13) . . ?
C49 C16 N1 119.5(15) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 C35 118.8(8) . . ?
C33 C34 H34 120.6 . . ?
C34 C33 F9 119.0(8) . . ?
C34 C33 C32 122.6(8) . . ?
C32 C33 F9 118.4(9) . . ?
C60 C55 C54 119.5(8) . . ?
C56 C55 C54 122.0(7) . . ?
C56 C55 C60 118.5(8) . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C13 C12 C11 108.9(8) . . ?
H12A C12 H12B 108.3 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(8) . . ?
C32 C31 H31 119.5 . . ?
C15 C6 C5 122.0(15) . . ?
C7 C6 C15 118.8(15) . . ?
C7 C6 C5 119.1(15) . . ?
C55 C54 H54 108.3 . . ?
C55 C54 H54A 104.3 . . ?
C55 C54 C53A 101.6(10) . . ?
C61 C54 C55 115.1(8) . . ?
C61 C54 H54 108.3 . . ?
C61 C54 H54A 104.3 . . ?
C61 C54 C53A 125.3(8) . . ?
C53 C54 C55 114.5(9) . . ?
C53 C54 H54 108.3 . . ?
C53 C54 C61 102.0(9) . . ?
C53A C54 H54A 104.3 . . ?
C55 C60 H60 119.6 . . ?
C59 C60 C55 120.8(9) . . ?
C59 C60 H60 119.6 . . ?
C79 C78 H78 121.0 . . ?
C77 C78 H78 121.0 . . ?
C77 C78 C79 118.0(10) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C27 C26 C25 119.9(9) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C78 C79 H79 121.7 . . ?
C78 C79 H79A 119.8 . . ?
C78 C79 C74 116.5(9) . . ?
C74 C79 H79 121.7 . . ?
C74A C79 C78 120.4(12) . . ?
C74A C79 H79A 119.8 . . ?
C62 C61 C54 119.1(9) . . ?
C62 C61 C66 118.6(12) . . ?
C66 C61 C54 122.2(11) . . ?
C16 C53 C52 118.2(11) . . ?
C54 C53 C16 114.4(11) . . ?
C54 C53 C52 127.2(12) . . ?
C60 C59 H59 120.9 . . ?
C58 C59 C60 118.2(9) . . ?
C58 C59 H59 120.9 . . ?
C14 C8 C9 127.4(11) . . ?
C14 C8 C7 93.6(10) . . ?
C9 C8 C7 137.4(12) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.5(10) . . ?
C63 C62 H62 119.7 . . ?
C58 C57 H57 121.1 . . ?
C58 C57 C56 117.9(10) . . ?
C56 C57 H57 121.1 . . ?
C69 C68 C67 122.5(9) . . ?
C73 C68 C69 116.2(10) . . ?
C73 C68 C67 121.2(9) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 C61 120.4(12) . . ?
C65 C66 H66 119.8 . . ?
C59 C58 F3 118.6(10) . . ?
C59 C58 C57 123.6(9) . . ?
C57 C58 F3 117.8(12) . . ?
C55 C56 C57 121.0(9) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C33 C32 C31 118.2(9) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C66 C65 H65 119.6 . . ?
C66 C65 C64 120.8(12) . . ?
C64 C65 H65 119.6 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C8 C9 C10 108.8(13) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C53 C52 H52 118.2 . . ?
C51 C52 C53 123.7(12) . . ?
C51 C52 H52 118.2 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.4(12) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C78 C77 F4 118.2(12) . . ?
C78 C77 C76A 118.1(13) . . ?
F4 C77 C76A 118.1(14) . . ?
C76 C77 C78 122.5(13) . . ?
C76 C77 F4 109.5(14) . . ?
F2 C64 C65 122.0(13) . . ?
F2 C64 C63 117.5(14) . . ?
C65 C64 C63 120.5(15) . . ?
C68 C69 H69 118.9 . . ?
C68 C69 C70 122.1(11) . . ?
C70 C69 H69 118.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C6 C5 C4 112.6(14) . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 118.9(13) . . ?
C64 C63 H63 120.5 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C5 C4 C3 116.1(14) . . ?
H4A C4 H4B 107.4 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C69 C70 H70 121.2 . . ?
C71 C70 C69 117.7(12) . . ?
C71 C70 H70 121.2 . . ?
C68 C73 H73 118.1 . . ?
C72 C73 C68 123.7(11) . . ?
C72 C73 H73 118.1 . . ?
C67 C74 C79 128.4(11) . . ?
C75 C74 C79 115.3(11) . . ?
C75 C74 C67 116.2(13) . . ?
C68 C67 H67 104.8 . . ?
C68 C67 C51 113.5(9) . . ?
C74 C67 C68 118.1(10) . . ?
C74 C67 H67 104.8 . . ?
C74 C67 C51 109.4(9) . . ?
C51 C67 H67 104.8 . . ?
C2 C3 C4 113.1(12) . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C50 C51 C67 122.2(10) . . ?
C52 C51 C50 117.6(11) . . ?
C52 C51 C67 120.1(10) . . ?
C73 C72 H72 121.4 . . ?
C71 C72 C73 117.2(11) . . ?
C71 C72 H72 121.4 . . ?
F5 C71 C70 117.6(10) . . ?
F5 C71 C72 119.7(10) . . ?
C72 C71 C70 122.6(12) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 C12 110.3(10) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C9 C10 H10A 107.6 . . ?
C9 C10 H10B 107.6 . . ?
C11 C10 C9 118.9(12) . . ?
C11 C10 H10A 107.6 . . ?
C11 C10 H10B 107.6 . . ?
H10A C10 H10B 107.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0(16) . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 119.0(18) . . ?
C77 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
C6 C7 C8 130.0(14) . . ?
C6 C7 H7 115.0 . . ?
C8 C7 H7 115.0 . . ?
C1A C2A C3A 118.6(16) . . ?
N1A C2A C3A 125(2) . . ?
N1A C2A C1A 115.3(15) . . ?
C2A C3A H3AA 109.2 . . ?
C2A C3A H3AB 109.2 . . ?
C2A C3A C4A 112.0(13) . . ?
H3AA C3A H3AB 107.9 . . ?
C4A C3A H3AA 109.2 . . ?
C4A C3A H3AB 109.2 . . ?
C3A C4A H4AA 108.9 . . ?
C3A C4A H4AB 108.9 . . ?
H4AA C4A H4AB 107.7 . . ?
C5A C4A C3A 113.4(14) . . ?
C5A C4A H4AA 108.9 . . ?
C5A C4A H4AB 108.9 . . ?
C4A C5A H5AA 108.4 . . ?
C4A C5A H5AB 108.4 . . ?
C4A C5A C6A 115.5(16) . . ?
H5AA C5A H5AB 107.5 . . ?
C6A C5A H5AA 108.4 . . ?
C6A C5A H5AB 108.4 . . ?
C5A C6A H6AA 109.9 . . ?
C5A C6A H6AB 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
C7A C6A C5A 108.7(15) . . ?
C7A C6A H6AA 109.9 . . ?
C7A C6A H6AB 109.9 . . ?
C6A C7A C9A 152.7(17) . . ?
C8A C7A C6A 119.8(17) . . ?
C8A C7A C9A 41.0(11) . . ?
C8A C7A C1A 117.6(14) . . ?
C1A C7A C6A 122.5(18) . . ?
C1A C7A C9A 80.6(10) . . ?
C7A C8A H8A 132.1 . . ?
C9A C8A C7A 95.9(17) . . ?
C9A C8A H8A 132.1 . . ?
C14 C9A C7A 104.6(11) . . ?
C14 C9A C10A 117.9(14) . . ?
C8A C9A C14 130.5(17) . . ?
C8A C9A C7A 43.1(12) . . ?
C8A C9A C10A 91.6(16) . . ?
C10A C9A C7A 132.9(16) . . ?
N2 C1A C2A 99.7(12) . . ?
N2 C1A C7A 131.4(14) . . ?
C7A C1A C2A 128.3(15) . . ?
C9A C10A H10C 109.4 . . ?
C9A C10A H10D 109.4 . . ?
H10C C10A H10D 108.0 . . ?
C11A C10A C9A 111.3(12) . . ?
C11A C10A H10C 109.4 . . ?
C11A C10A H10D 109.4 . . ?
C10A C11A H11C 110.2 . . ?
C10A C11A H11D 110.2 . . ?
C10A C11A C12A 107.6(12) . . ?
H11C C11A H11D 108.5 . . ?
C12A C11A H11C 110.2 . . ?
C12A C11A H11D 110.2 . . ?
C11A C12A H12C 108.0 . . ?
C11A C12A H12D 108.0 . . ?
H12C C12A H12D 107.2 . . ?
C13A C12A C11A 117.3(16) . . ?
C13A C12A H12C 108.0 . . ?
C13A C12A H12D 108.0 . . ?
C13 C13A H13C 110.4 . . ?
C13 C13A H13D 110.4 . . ?
C12A C13A C13 106.6(15) . . ?
C12A C13A H13C 110.4 . . ?
C12A C13A H13D 110.4 . . ?
H13C C13A H13D 108.6 . . ?
F1 C49 C50 121.5(11) . . ?
F1 C49 C16 117.3(12) . . ?
C50 C49 C16 121.1(13) . . ?
C2A N1A Co1 120.5(13) . . ?
C2A N1A C48A 122(2) . . ?
C48A N1A Co1 117.0(13) . . ?
C53A C48A N1A 122.6(14) . . ?
C53A C48A C49A 119.1(17) . . ?
C49A C48A N1A 117.8(14) . . ?
C48A C53A C54 126.7(11) . . ?
C48A C53A C52A 118.0(17) . . ?
C52A C53A C54 115.3(13) . . ?
C53A C52A H52A 118.6 . . ?
C53A C52A C51A 122.9(16) . . ?
C51A C52A H52A 118.6 . . ?
C50A C49A C48A 123.1(13) . . ?
F1A C49A C48A 118.0(12) . . ?
F1A C49A C50A 118.9(12) . . ?
C52A C51A C50A 119.5(17) . . ?
C52A C51A C67A 122.9(14) . . ?
C50A C51A C67A 117.5(13) . . ?
C49A C50A C51A 117.5(14) . . ?
C49A C50A H50A 121.3 . . ?
C51A C50A H50A 121.3 . . ?
C51A C67A H67A 100.2 . . ?
C74A C67A C51A 110.3(15) . . ?
C74A C67A H67A 100.2 . . ?
C74A C67A C68A 121.3(16) . . ?
C68A C67A C51A 119.1(16) . . ?
C68A C67A H67A 100.2 . . ?
C79 C74A C67A 116.4(15) . . ?
C79 C74A C75A 119.9(17) . . ?
C75A C74A C67A 122.3(16) . . ?
C74A C75A H75A 118.8 . . ?
C76A C75A C74A 122.4(19) . . ?
C76A C75A H75A 118.8 . . ?
C77 C76A H76A 123.6 . . ?
C75A C76A C77 112.8(19) . . ?
C75A C76A H76A 123.6 . . ?
C69A C68A C67A 113(2) . . ?
C69A C68A C73A 129(3) . . ?
C73A C68A C67A 118(2) . . ?
C68A C69A H69A 128.8 . . ?
C68A C69A C70A 102(3) . . ?
C70A C69A H69A 128.8 . . ?
C69A C70A H70A 115.3 . . ?
C71A C70A C69A 129(3) . . ?
C71A C70A H70A 115.3 . . ?
F5A C71A C70A 114(2) . . ?
F5A C71A C72A 124(3) . . ?
C72A C71A C70A 122(3) . . ?
C71A C72A H72A 124.8 . . ?
C71A C72A C73A 110(3) . . ?
C73A C72A H72A 124.8 . . ?
C68A C73A H73A 119.2 . . ?
C72A C73A C68A 122(3) . . ?
C72A C73A H73A 119.2 . . ?

_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 2.645
_oxdiff_exptl_absorpt_empirical_full_min 0.539
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co5-2
_database_code_depnum_ccdc_archive 'CCDC 1998233'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;
_audit_creation_date             2020-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C79 H65 Cl2 Co F2 N3, C H2 Cl2, C4 H8 O'
_chemical_formula_sum            'C84 H75 Cl4 Co F2 N3 O'
_chemical_formula_weight         1381.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Co Cl'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4294(4)
_cell_length_b                   18.2182(7)
_cell_length_c                   20.3353(7)
_cell_angle_alpha                65.813(4)
_cell_angle_beta                 76.760(4)
_cell_angle_gamma                81.879(3)
_cell_volume                     3426.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      71.5510
_cell_measurement_theta_min      2.4400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47515
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.973
_diffrn_reflns_theta_min         2.426
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  20.00   0.50    0.14    --  -46.95  93.00 158.00  194
  2  ω    -61.00 -32.00   0.50    1.50    --  -99.00 125.00 150.00   58
  3  ω    -70.00 -44.00   0.50    1.50    --  -99.00 125.00  60.00   52
  4  ω    -68.00 -30.00   0.50    1.50    --  -99.00  61.00 150.00   76
  5  ω   -105.00 -72.00   0.50    1.50    --  -99.00  93.00 158.00   66
  6  ω   -111.00 -85.00   0.50    1.50    --  -99.00 125.00 150.00   52
  7  ω   -112.00 -84.00   0.50    1.50    --  -99.00 125.00 120.00   56
  8  ω   -101.00 -28.00   0.50    1.50    --  -99.00  77.00  60.00  146
  9  ω    -67.00 -38.00   0.50    1.50    --  -99.00  61.00   0.00   58
 10  ω    -65.00 -40.00   0.50    1.50    --  -99.00  61.00 -30.00   50
 11  ω    -63.00 -37.00   0.50    1.50    --  -99.00 125.00 -60.00   52
 12  ω    -56.00 -30.00   0.50    1.50    --  -99.00 142.00-119.81   52
 13  ω   -109.00 -60.00   0.50    1.50    --  -99.00 125.00  30.00   98
 14  ω   -110.00 -70.00   0.50    1.50    --  -99.00 125.00 -60.00   80
 15  ω   -108.00 -68.00   0.50    1.50    --  -99.00 111.00  15.35   80
 16  ω   -124.00 -69.00   0.50    1.50    --  -99.00 142.00-119.81  110
 17  ω    -27.00  23.00   0.50    0.14    --   46.95 -19.00 150.00  100
 18  ω    -23.00  74.00   0.50    0.14    --   46.95 -93.00  46.00  194
 19  ω     68.00  95.00   0.50    1.50    --  103.25 -93.00  46.00   54
 20  ω     81.00 106.00   0.50    1.50    --  103.25 -94.00   0.00   50
 21  ω     81.00 106.00   0.50    1.50    --  103.25 -94.00 -90.00   50
 22  ω     50.00 106.00   0.50    1.50    --  103.25 -94.00-150.00  112
 23  ω     40.00  66.00   0.50    1.50    --  103.25 -61.00-120.00   52
 24  ω     34.00  60.00   0.50    1.50    --  103.25 -61.00 -90.00   52
 25  ω     32.00  75.00   0.50    1.50    --  103.25 -61.00-150.00   86
 26  ω     39.00 106.00   0.50    1.50    --  103.25-125.00-150.00  134
 27  ω     32.00  87.00   0.50    1.50    --  103.25-125.00-180.00  110
 28  ω     32.00  62.00   0.50    1.50    --  103.25 -94.00   0.00   60
 29  ω     73.00 103.00   0.50    1.50    --  103.25 -77.00 150.00   60
 30  ω     35.00  62.00   0.50    1.50    --  103.25 -77.00 150.00   54
 31  ω    -25.00  46.00   0.50    0.14    --   46.95 -38.00  90.00  142
 32  ω    -22.00  27.00   0.50    0.14    --   46.95 -19.00  30.00   98
 33  ω     91.00 166.00   0.50    1.50    --  103.25  45.00 -60.00  150
 34  ω    104.00 162.00   0.50    1.50    --  103.25  30.00 -30.00  116
 35  ω    121.00 161.00   0.50    1.50    --  103.25  93.00 158.00   80
 36  ω     92.00 119.00   0.50    1.50    --  103.25  93.00 158.00   54
 37  ω   -112.00 -74.00   0.50    0.14    --  -46.95-125.00 -90.00   76
 38  ω   -118.00 -93.00   0.50    0.14    --  -46.95-125.00-180.00   50
 39  ω   -165.00 -82.00   0.50    1.50    --  -99.00 -64.00-116.47  166
 40  ω   -165.00 -84.00   0.50    1.50    --  -99.00 -93.00  46.00  162
 41  ω   -124.00 -77.00   0.50    1.50    --  -99.00 -75.00 108.88   94
 42  ω   -119.00 -86.00   0.50    1.50    --  -99.00 -50.00  63.88   66
 43  ω   -118.00 -74.00   0.50    0.14    --  -46.95-125.00 120.00   88
 44  ω   -167.00-131.00   0.50    1.50    --  -99.00 -50.00  63.88   72
 45  ω   -160.00-114.00   0.50    1.50    --  -99.00 -45.00  79.92   92
 46  ω   -168.00-106.00   0.50    1.50    --  -99.00 -64.00 128.76  124
 47  ω   -167.00-129.00   0.50    1.50    --  -99.00 -75.00 108.88   76
;
_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      -0.1005928000
_diffrn_orient_matrix_UB_12      0.0727458000
_diffrn_orient_matrix_UB_13      -0.0162120000
_diffrn_orient_matrix_UB_21      -0.0053800000
_diffrn_orient_matrix_UB_22      -0.0005590000
_diffrn_orient_matrix_UB_23      0.0765455000
_diffrn_orient_matrix_UB_31      0.1137764000
_diffrn_orient_matrix_UB_32      0.0576672000
_diffrn_orient_matrix_UB_33      -0.0321249000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9567
_reflns_number_total             13523
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.163
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         13523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1134
_refine_ls_restrained_S_all      1.238
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3074
_refine_ls_wR_factor_ref         0.3289
_refine_special_details          ?
_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), C36(H36), C67(H67), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C3(H3A,H3B), C2(H2A,H2B), C9(H9A,H9B), C5(H5A,H5B), C11(H11A,
 H11B), C4(H4A,H4B), C10(H10A,H10B), C80(H80A,H80B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C52(H52), C50(H50), C19(H19), C7(H7), C48(H48), C47(H47), C44(H44),
 C59(H59), C60(H60), C62(H62), C79(H79), C58(H58), C46(H46), C45(H45), C31(H31),
  C56(H56), C66(H66), C77(H77), C78(H78), C75(H75), C63(H63), C42(H42),
 C35(H35), C40(H40), C71(H71), C57(H57), C72(H72), C64(H64), C32(H32), C69(H69),
  C76(H76), C38(H38), C65(H65), C73(H73), C33(H33), C70(H70), C29(H29),
 C25(H25), C27(H27), C28(H28), C41(H41), C34(H34), C39(H39), C26(H26), C83(H83),
  C82(H82)
2.d Idealised Me refined as rotating group:
 C81(H81A,H81B,H81C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.16156(8) 0.72986(5) 0.71701(4) 0.0444(3) Uani 1 1 d . . . . .
Cl1 Cl 0.15284(15) 0.81839(8) 0.59812(7) 0.0580(4) Uani 1 1 d . . . . .
Cl2 Cl 0.36440(14) 0.70419(10) 0.74102(10) 0.0672(4) Uani 1 1 d . . . . .
Cl3 Cl 0.9148(3) 0.66961(17) 0.29663(13) 0.1168(9) Uani 1 1 d . . . . .
F1 F 0.0575(3) 0.7421(2) 0.92570(15) 0.0592(8) Uani 1 1 d . . . . .
Cl4 Cl 0.8719(3) 0.81461(17) 0.17255(16) 0.1214(9) Uani 1 1 d . . . . .
F2 F 0.1484(4) 0.4747(2) 0.83562(17) 0.0631(8) Uani 1 1 d . . . . .
N3 N 0.0805(4) 0.8076(2) 0.7764(2) 0.0398(8) Uani 1 1 d . . . . .
N2 N -0.0382(4) 0.7165(2) 0.7427(2) 0.0423(9) Uani 1 1 d . . . . .
N1 N 0.1389(4) 0.6137(2) 0.7125(2) 0.0457(9) Uani 1 1 d . . . . .
C13 C -0.0443(5) 0.8179(3) 0.7868(2) 0.0417(10) Uani 1 1 d . . . . .
C17 C 0.1565(5) 0.8363(3) 0.8111(3) 0.0419(10) Uani 1 1 d . . . . .
C21 C 0.4589(5) 0.5120(3) 0.6644(3) 0.0458(11) Uani 1 1 d . . . . .
H21 H 0.530270 0.520685 0.625588 0.055 Uiso 1 1 calc R . . . .
C53 C 0.2469(5) 0.8961(3) 0.7709(2) 0.0415(10) Uani 1 1 d . . . . .
C15 C -0.0829(5) 0.6630(3) 0.7246(3) 0.0483(11) Uani 1 1 d . . . . .
C14 C -0.1147(5) 0.7728(3) 0.7590(2) 0.0418(10) Uani 1 1 d . . . . .
C54 C 0.2527(5) 0.9401(3) 0.6882(2) 0.0457(11) Uani 1 1 d . . . . .
H54 H 0.231869 0.900419 0.671681 0.055 Uiso 1 1 calc R . . . .
C52 C 0.3228(5) 0.9165(3) 0.8091(3) 0.0451(11) Uani 1 1 d . . . . .
H52 H 0.384093 0.955708 0.782710 0.054 Uiso 1 1 calc R . . . .
C51 C 0.3094(6) 0.8800(3) 0.8853(3) 0.0495(12) Uani 1 1 d . . . . .
C49 C 0.1447(5) 0.8002(3) 0.8869(3) 0.0483(11) Uani 1 1 d . . . . .
C1 C 0.0181(5) 0.5993(3) 0.7168(3) 0.0468(11) Uani 1 1 d . . . . .
C22 C 0.3512(5) 0.5671(3) 0.6551(3) 0.0437(10) Uani 1 1 d . . . . .
C20 C 0.4654(5) 0.4442(3) 0.7292(3) 0.0483(11) Uani 1 1 d . . . . .
C43 C 0.2556(5) 0.6183(3) 0.5401(3) 0.0466(11) Uani 1 1 d . . . . .
C6 C -0.2158(5) 0.6692(3) 0.7177(3) 0.0490(12) Uani 1 1 d . . . . .
C55 C 0.3887(5) 0.9682(3) 0.6441(2) 0.0474(11) Uani 1 1 d . . . . .
C61 C 0.1447(6) 1.0070(3) 0.6713(3) 0.0505(12) Uani 1 1 d . . . . .
C16 C 0.2433(5) 0.5548(3) 0.7146(3) 0.0472(11) Uani 1 1 d . . . . .
C36 C 0.3392(5) 0.6377(3) 0.5833(3) 0.0436(10) Uani 1 1 d . . . . .
H36 H 0.290675 0.681434 0.596412 0.052 Uiso 1 1 calc R . . . .
C8 C -0.2487(5) 0.7839(3) 0.7546(3) 0.0482(11) Uani 1 1 d . . . . .
C37 C 0.4711(5) 0.6699(3) 0.5366(3) 0.0495(11) Uani 1 1 d . . . . .
C74 C 0.4999(6) 0.8415(3) 0.9565(3) 0.0522(12) Uani 1 1 d . . . . .
C50 C 0.2183(6) 0.8219(3) 0.9244(3) 0.0543(13) Uani 1 1 d . . . . .
H50 H 0.206220 0.797610 0.975320 0.065 Uiso 1 1 calc R . . . .
C19 C 0.3576(6) 0.4322(3) 0.7860(3) 0.0547(13) Uani 1 1 d . . . . .
H19 H 0.357423 0.386935 0.829581 0.066 Uiso 1 1 calc R . . . .
C7 C -0.2946(5) 0.7308(3) 0.7325(3) 0.0494(11) Uani 1 1 d . . . . .
H7 H -0.382323 0.737017 0.727436 0.059 Uiso 1 1 calc R . . . .
C67 C 0.3924(6) 0.9037(3) 0.9257(3) 0.0530(13) Uani 1 1 d . . . . .
H67 H 0.437334 0.951844 0.889471 0.064 Uiso 1 1 calc R . . . .
C18 C 0.2507(6) 0.4868(3) 0.7784(3) 0.0518(12) Uani 1 1 d . . . . .
C48 C 0.2702(6) 0.5438(3) 0.5333(3) 0.0539(12) Uani 1 1 d . . . . .
H48 H 0.329603 0.503908 0.556864 0.065 Uiso 1 1 calc R . . . .
C23 C 0.5867(6) 0.3880(3) 0.7360(3) 0.0528(12) Uani 1 1 d . . . . .
H23 H 0.649069 0.411940 0.689760 0.063 Uiso 1 1 calc R . . . .
C68 C 0.3002(6) 0.9294(4) 0.9840(3) 0.0544(13) Uani 1 1 d . . . . .
C12 C -0.1286(6) 0.8636(3) 0.8297(3) 0.0523(12) Uani 1 1 d . . . . .
H12A H -0.073435 0.877127 0.855097 0.063 Uiso 1 1 calc R . . . .
H12B H -0.194397 0.828311 0.866645 0.063 Uiso 1 1 calc R . . . .
C30 C 0.5609(6) 0.3048(3) 0.7404(3) 0.0521(12) Uani 1 1 d . . . . .
C47 C 0.1954(7) 0.5298(4) 0.4912(3) 0.0621(15) Uani 1 1 d . . . . .
H47 H 0.207188 0.480840 0.485854 0.074 Uiso 1 1 calc R . . . .
C44 C 0.1645(6) 0.6754(3) 0.5060(3) 0.0532(12) Uani 1 1 d . . . . .
H44 H 0.153297 0.724861 0.510325 0.064 Uiso 1 1 calc R . . . .
C59 C 0.5524(7) 1.0685(4) 0.5818(3) 0.0657(16) Uani 1 1 d . . . . .
H59 H 0.577544 1.120230 0.569473 0.079 Uiso 1 1 calc R . . . .
C60 C 0.4298(6) 1.0449(4) 0.6257(3) 0.0563(13) Uani 1 1 d . . . . .
H60 H 0.374723 1.080562 0.642992 0.068 Uiso 1 1 calc R . . . .
C3 C -0.0807(7) 0.5315(4) 0.6530(3) 0.0630(16) Uani 1 1 d . . . . .
H3A H -0.007031 0.537585 0.612497 0.076 Uiso 1 1 calc R . . . .
H3B H -0.121254 0.481931 0.664315 0.076 Uiso 1 1 calc R . . . .
C2 C -0.0269(6) 0.5233(3) 0.7205(3) 0.0547(13) Uani 1 1 d . . . . .
H2A H -0.095312 0.503019 0.763786 0.066 Uiso 1 1 calc R . . . .
H2B H 0.046594 0.483528 0.726559 0.066 Uiso 1 1 calc R . . . .
C62 C 0.1093(6) 1.0569(3) 0.7106(3) 0.0573(13) Uani 1 1 d . . . . .
H62 H 0.151196 1.048943 0.748878 0.069 Uiso 1 1 calc R . . . .
C79 C 0.5981(6) 0.8662(4) 0.9793(3) 0.0595(14) Uani 1 1 d . . . . .
H79 H 0.596886 0.919277 0.974482 0.071 Uiso 1 1 calc R . . . .
C9 C -0.3402(6) 0.8500(4) 0.7651(4) 0.0613(14) Uani 1 1 d . . . . .
H9A H -0.372831 0.835857 0.817255 0.074 Uiso 1 1 calc R . . . .
H9B H -0.415255 0.855717 0.742371 0.074 Uiso 1 1 calc R . . . .
C58 C 0.6359(7) 1.0177(4) 0.5565(3) 0.0660(16) Uani 1 1 d . . . . .
H58 H 0.718069 1.034051 0.527682 0.079 Uiso 1 1 calc R . . . .
C5 C -0.2745(6) 0.6168(4) 0.6919(4) 0.0627(15) Uani 1 1 d . . . . .
H5A H -0.356549 0.642699 0.676456 0.075 Uiso 1 1 calc R . . . .
H5B H -0.294605 0.565590 0.732552 0.075 Uiso 1 1 calc R . . . .
C11 C -0.1996(6) 0.9414(3) 0.7838(3) 0.0570(13) Uani 1 1 d . . . . .
H11A H -0.260798 0.962083 0.816767 0.068 Uiso 1 1 calc R . . . .
H11B H -0.134965 0.981485 0.754502 0.068 Uiso 1 1 calc R . . . .
C46 C 0.1056(7) 0.5865(4) 0.4579(3) 0.0635(15) Uani 1 1 d . . . . .
H46 H 0.055557 0.576272 0.430512 0.076 Uiso 1 1 calc R . . . .
C45 C 0.0892(7) 0.6602(4) 0.4653(3) 0.0614(14) Uani 1 1 d . . . . .
H45 H 0.027671 0.699262 0.442910 0.074 Uiso 1 1 calc R . . . .
C31 C 0.5093(6) 0.2452(3) 0.8077(3) 0.0551(13) Uani 1 1 d . . . . .
H31 H 0.489787 0.256009 0.849977 0.066 Uiso 1 1 calc R . . . .
C56 C 0.4756(6) 0.9172(4) 0.6172(3) 0.0592(14) Uani 1 1 d . . . . .
H56 H 0.450894 0.865688 0.628464 0.071 Uiso 1 1 calc R . . . .
C66 C 0.0793(7) 1.0205(4) 0.6144(3) 0.0643(15) Uani 1 1 d . . . . .
H66 H 0.102606 0.988288 0.587484 0.077 Uiso 1 1 calc R . . . .
C77 C 0.7003(7) 0.7340(5) 1.0172(3) 0.0691(17) Uani 1 1 d . . . . .
H77 H 0.767163 0.698075 1.037381 0.083 Uiso 1 1 calc R . . . .
C24 C 0.6574(6) 0.3816(4) 0.7967(3) 0.0607(15) Uani 1 1 d . . . . .
C78 C 0.6967(6) 0.8110(5) 1.0089(3) 0.0651(16) Uani 1 1 d . . . . .
H78 H 0.761677 0.827880 1.023397 0.078 Uiso 1 1 calc R . . . .
C75 C 0.5049(7) 0.7619(4) 0.9662(4) 0.0674(16) Uani 1 1 d . . . . .
H75 H 0.439735 0.744001 0.952705 0.081 Uiso 1 1 calc R . . . .
C4 C -0.1810(6) 0.6016(4) 0.6281(3) 0.0613(14) Uani 1 1 d . . . . .
H4A H -0.232736 0.590865 0.599352 0.074 Uiso 1 1 calc R . . . .
H4B H -0.134360 0.650050 0.596588 0.074 Uiso 1 1 calc R . . . .
C63 C 0.0122(7) 1.1178(4) 0.6925(4) 0.0701(17) Uani 1 1 d . . . . .
H63 H -0.010372 1.151181 0.718290 0.084 Uiso 1 1 calc R . . . .
C42 C 0.5429(6) 0.6423(4) 0.4845(3) 0.0642(15) Uani 1 1 d . . . . .
H42 H 0.510523 0.601484 0.477642 0.077 Uiso 1 1 calc R . . . .
C10 C -0.2755(7) 0.9301(4) 0.7327(3) 0.0663(15) Uani 1 1 d . . . . .
H10A H -0.343075 0.973373 0.720704 0.080 Uiso 1 1 calc R . . . .
H10B H -0.215208 0.934470 0.687359 0.080 Uiso 1 1 calc R . . . .
C35 C 0.5886(7) 0.2870(4) 0.6795(3) 0.0668(16) Uani 1 1 d . . . . .
H35 H 0.623064 0.326026 0.634352 0.080 Uiso 1 1 calc R . . . .
C40 C 0.7091(7) 0.7329(4) 0.4512(4) 0.0738(19) Uani 1 1 d . . . . .
H40 H 0.788807 0.754173 0.422612 0.089 Uiso 1 1 calc R . . . .
C71 C 0.1245(8) 0.9755(5) 1.0886(4) 0.078(2) Uani 1 1 d . . . . .
H71 H 0.065838 0.990371 1.123553 0.093 Uiso 1 1 calc R . . . .
C57 C 0.5975(7) 0.9411(5) 0.5741(4) 0.0700(17) Uani 1 1 d . . . . .
H57 H 0.653849 0.905813 0.556935 0.084 Uiso 1 1 calc R . . . .
C72 C 0.1328(8) 1.0233(5) 1.0140(5) 0.080(2) Uani 1 1 d . . . . .
H72 H 0.079186 1.070088 0.998465 0.095 Uiso 1 1 calc R . . . .
C64 C -0.0515(8) 1.1292(4) 0.6361(5) 0.080(2) Uani 1 1 d . . . . .
H64 H -0.117009 1.170052 0.624278 0.096 Uiso 1 1 calc R . . . .
C32 C 0.4868(8) 0.1694(4) 0.8118(4) 0.0690(16) Uani 1 1 d . . . . .
H32 H 0.451601 0.129970 0.856582 0.083 Uiso 1 1 calc R . . . .
C69 C 0.2894(7) 0.8846(4) 1.0586(3) 0.0677(16) Uani 1 1 d . . . . .
H69 H 0.342402 0.837639 1.074818 0.081 Uiso 1 1 calc R . . . .
C76 C 0.6042(7) 0.7077(4) 0.9955(4) 0.0719(17) Uani 1 1 d . . . . .
H76 H 0.606683 0.654365 1.000738 0.086 Uiso 1 1 calc R . . . .
C38 C 0.5215(7) 0.7307(4) 0.5452(4) 0.0692(16) Uani 1 1 d . . . . .
H38 H 0.475408 0.750899 0.579638 0.083 Uiso 1 1 calc R . . . .
C65 C -0.0181(8) 1.0799(5) 0.5972(4) 0.080(2) Uani 1 1 d . . . . .
H65 H -0.061641 1.087224 0.559694 0.096 Uiso 1 1 calc R . . . .
C73 C 0.2222(8) 0.9998(4) 0.9634(4) 0.0710(17) Uani 1 1 d . . . . .
H73 H 0.229941 1.032756 0.913803 0.085 Uiso 1 1 calc R . . . .
C33 C 0.5173(8) 0.1534(4) 0.7488(4) 0.0748(18) Uani 1 1 d . . . . .
H33 H 0.504116 0.102810 0.751289 0.090 Uiso 1 1 calc R . . . .
C70 C 0.2025(9) 0.9076(6) 1.1094(4) 0.082(2) Uani 1 1 d . . . . .
H70 H 0.197255 0.875732 1.159099 0.098 Uiso 1 1 calc R . . . .
C29 C 0.7666(8) 0.3295(4) 0.8086(5) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.794903 0.297051 0.782136 0.097 Uiso 1 1 calc R . . . .
O1 O 0.7132(10) 0.4996(5) 1.0109(4) 0.121(2) Uani 1 1 d . . . . .
C25 C 0.6192(8) 0.4267(5) 0.8396(4) 0.0729(17) Uani 1 1 d . . . . .
H25 H 0.544280 0.461320 0.833028 0.087 Uiso 1 1 calc R . . . .
C27 C 0.7940(9) 0.3702(5) 0.9022(4) 0.082(2) Uani 1 1 d . . . . .
H27 H 0.838261 0.365589 0.938689 0.099 Uiso 1 1 calc R . . . .
C28 C 0.8375(9) 0.3266(5) 0.8648(5) 0.089(2) Uani 1 1 d . . . . .
H28 H 0.913410 0.293307 0.873070 0.106 Uiso 1 1 calc R . . . .
C41 C 0.6613(7) 0.6738(5) 0.4424(4) 0.0765(19) Uani 1 1 d . . . . .
H41 H 0.708044 0.653896 0.407801 0.092 Uiso 1 1 calc R . . . .
C34 C 0.5664(9) 0.2116(5) 0.6836(4) 0.083(2) Uani 1 1 d . . . . .
H34 H 0.585434 0.201059 0.641194 0.099 Uiso 1 1 calc R . . . .
C39 C 0.6410(8) 0.7620(5) 0.5023(5) 0.087(2) Uani 1 1 d . . . . .
H39 H 0.674765 0.802899 0.508427 0.104 Uiso 1 1 calc R . . . .
C26 C 0.6883(10) 0.4221(7) 0.8916(5) 0.095(3) Uani 1 1 d . . . . .
H26 H 0.662282 0.454116 0.918680 0.113 Uiso 1 1 calc R . . . .
C81 C 0.5469(11) 0.4095(7) 1.0873(5) 0.104(3) Uani 1 1 d . . . . .
H81A H 0.482713 0.450036 1.094720 0.155 Uiso 1 1 calc GR . . . .
H81B H 0.532367 0.359478 1.129011 0.155 Uiso 1 1 calc GR . . . .
H81C H 0.538859 0.402720 1.044028 0.155 Uiso 1 1 calc GR . . . .
C83 C 0.8346(15) 0.5198(8) 0.9941(6) 0.121(4) Uani 1 1 d . . . . .
H83 H 0.893263 0.497992 1.026389 0.145 Uiso 1 1 calc R . . . .
C84 C 0.8710(16) 0.5818(9) 0.9176(7) 0.138(5) Uani 1 1 d . . . . .
H84A H 0.847610 0.564421 0.883443 0.208 Uiso 1 1 calc GR . . . .
H84B H 0.964287 0.588530 0.906045 0.208 Uiso 1 1 calc GR . . . .
H84C H 0.824469 0.632238 0.914243 0.208 Uiso 1 1 calc GR . . . .
C82 C 0.6813(14) 0.4349(9) 1.0780(6) 0.129(4) Uani 1 1 d . . . . .
H82 H 0.736460 0.411072 1.112040 0.155 Uiso 1 1 calc R . . . .
C80 C 0.7987(12) 0.7335(8) 0.2492(8) 0.131(4) Uani 1 1 d . . . . .
H80A H 0.735656 0.754048 0.281576 0.157 Uiso 1 1 calc R . . . .
H80B H 0.751300 0.703754 0.233096 0.157 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3062(15) . ?
Co1 Cl2 2.2224(16) . ?
Co1 N3 2.185(4) . ?
Co1 N2 2.053(4) . ?
Co1 N1 2.203(4) . ?
Cl3 C80 1.723(13) . ?
F1 C49 1.351(5) . ?
Cl4 C80 1.755(13) . ?
F2 C18 1.352(6) . ?
N3 C13 1.269(7) . ?
N3 C17 1.440(6) . ?
N2 C15 1.344(6) . ?
N2 C14 1.313(7) . ?
N1 C1 1.299(7) . ?
N1 C16 1.412(7) . ?
C13 C14 1.508(6) . ?
C13 C12 1.504(7) . ?
C17 C53 1.397(6) . ?
C17 C49 1.389(7) . ?
C21 C22 1.388(8) . ?
C21 C20 1.395(7) . ?
C53 C54 1.528(6) . ?
C53 C52 1.404(7) . ?
C15 C1 1.486(8) . ?
C15 C6 1.409(8) . ?
C14 C8 1.401(8) . ?
C54 C55 1.525(7) . ?
C54 C61 1.522(8) . ?
C52 C51 1.395(7) . ?
C51 C50 1.380(7) . ?
C51 C67 1.526(7) . ?
C49 C50 1.388(7) . ?
C1 C2 1.491(7) . ?
C22 C16 1.417(7) . ?
C22 C36 1.516(7) . ?
C20 C19 1.384(8) . ?
C20 C23 1.506(9) . ?
C43 C36 1.533(7) . ?
C43 C48 1.402(7) . ?
C43 C44 1.378(8) . ?
C6 C7 1.388(8) . ?
C6 C5 1.511(7) . ?
C55 C60 1.394(7) . ?
C55 C56 1.391(9) . ?
C61 C62 1.402(8) . ?
C61 C66 1.394(8) . ?
C16 C18 1.388(7) . ?
C36 C37 1.520(7) . ?
C8 C7 1.398(7) . ?
C8 C9 1.483(9) . ?
C37 C42 1.379(9) . ?
C37 C38 1.377(9) . ?
C74 C67 1.520(9) . ?
C74 C79 1.408(8) . ?
C74 C75 1.378(9) . ?
C19 C18 1.378(9) . ?
C67 C68 1.535(8) . ?
C48 C47 1.397(8) . ?
C23 C30 1.539(8) . ?
C23 C24 1.535(8) . ?
C68 C69 1.385(8) . ?
C68 C73 1.380(10) . ?
C12 C11 1.539(9) . ?
C30 C31 1.397(8) . ?
C30 C35 1.365(8) . ?
C47 C46 1.359(10) . ?
C44 C45 1.387(8) . ?
C59 C60 1.392(9) . ?
C59 C58 1.355(11) . ?
C3 C2 1.543(8) . ?
C3 C4 1.523(10) . ?
C62 C63 1.382(10) . ?
C79 C78 1.388(10) . ?
C9 C10 1.519(10) . ?
C58 C57 1.384(10) . ?
C5 C4 1.533(9) . ?
C11 C10 1.531(9) . ?
C46 C45 1.393(10) . ?
C31 C32 1.400(9) . ?
C56 C57 1.382(9) . ?
C66 C65 1.367(11) . ?
C77 C78 1.338(11) . ?
C77 C76 1.393(10) . ?
C24 C29 1.374(11) . ?
C24 C25 1.391(10) . ?
C75 C76 1.383(11) . ?
C63 C64 1.383(12) . ?
C42 C41 1.379(10) . ?
C35 C34 1.391(11) . ?
C40 C41 1.338(12) . ?
C40 C39 1.369(13) . ?
C71 C72 1.395(12) . ?
C71 C70 1.347(12) . ?
C72 C73 1.385(11) . ?
C64 C65 1.385(13) . ?
C32 C33 1.387(10) . ?
C69 C70 1.371(10) . ?
C38 C39 1.391(10) . ?
C33 C34 1.355(11) . ?
C29 C28 1.477(12) . ?
O1 C83 1.299(15) . ?
O1 C82 1.395(13) . ?
C25 C26 1.380(11) . ?
C27 C28 1.285(13) . ?
C27 C26 1.343(14) . ?
C81 C82 1.484(17) . ?
C83 C84 1.501(17) . ?

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 113.39(7) . . ?
N3 Co1 Cl1 100.67(11) . . ?
N3 Co1 Cl2 99.95(12) . . ?
N3 Co1 N1 143.12(15) . . ?
N2 Co1 Cl1 92.52(12) . . ?
N2 Co1 Cl2 154.07(13) . . ?
N2 Co1 N3 74.93(15) . . ?
N2 Co1 N1 75.12(16) . . ?
N1 Co1 Cl1 101.66(12) . . ?
N1 Co1 Cl2 97.62(13) . . ?
C13 N3 Co1 114.5(3) . . ?
C13 N3 C17 120.7(4) . . ?
C17 N3 Co1 124.2(3) . . ?
C15 N2 Co1 117.3(3) . . ?
C14 N2 Co1 117.5(3) . . ?
C14 N2 C15 123.1(4) . . ?
C1 N1 Co1 114.5(3) . . ?
C1 N1 C16 121.9(4) . . ?
C16 N1 Co1 123.1(3) . . ?
N3 C13 C14 115.8(4) . . ?
N3 C13 C12 126.8(4) . . ?
C12 C13 C14 117.1(4) . . ?
C53 C17 N3 122.3(4) . . ?
C49 C17 N3 118.8(4) . . ?
C49 C17 C53 118.8(4) . . ?
C22 C21 C20 123.3(5) . . ?
C17 C53 C54 118.8(4) . . ?
C17 C53 C52 118.3(4) . . ?
C52 C53 C54 122.8(4) . . ?
N2 C15 C1 113.5(5) . . ?
N2 C15 C6 119.8(5) . . ?
C6 C15 C1 126.6(4) . . ?
N2 C14 C13 112.5(4) . . ?
N2 C14 C8 121.8(4) . . ?
C8 C14 C13 125.6(4) . . ?
C55 C54 C53 114.4(4) . . ?
C61 C54 C53 111.4(4) . . ?
C61 C54 C55 112.9(4) . . ?
C51 C52 C53 122.3(4) . . ?
C52 C51 C67 121.3(4) . . ?
C50 C51 C52 118.8(4) . . ?
C50 C51 C67 119.9(4) . . ?
F1 C49 C17 118.7(4) . . ?
F1 C49 C50 118.8(4) . . ?
C50 C49 C17 122.5(4) . . ?
N1 C1 C15 115.4(4) . . ?
N1 C1 C2 125.9(5) . . ?
C15 C1 C2 118.6(5) . . ?
C21 C22 C16 118.5(4) . . ?
C21 C22 C36 123.7(4) . . ?
C16 C22 C36 117.8(5) . . ?
C21 C20 C23 120.4(5) . . ?
C19 C20 C21 117.3(5) . . ?
C19 C20 C23 122.2(5) . . ?
C48 C43 C36 121.8(5) . . ?
C44 C43 C36 119.7(5) . . ?
C44 C43 C48 118.6(5) . . ?
C15 C6 C5 124.6(5) . . ?
C7 C6 C15 116.5(5) . . ?
C7 C6 C5 118.9(5) . . ?
C60 C55 C54 123.3(5) . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 C60 117.1(5) . . ?
C62 C61 C54 122.1(5) . . ?
C66 C61 C54 119.6(5) . . ?
C66 C61 C62 118.3(6) . . ?
N1 C16 C22 121.4(4) . . ?
C18 C16 N1 120.6(5) . . ?
C18 C16 C22 117.5(5) . . ?
C22 C36 C43 111.4(4) . . ?
C22 C36 C37 113.6(4) . . ?
C37 C36 C43 112.0(4) . . ?
C14 C8 C9 125.9(5) . . ?
C7 C8 C14 115.5(5) . . ?
C7 C8 C9 118.4(5) . . ?
C42 C37 C36 123.2(5) . . ?
C38 C37 C36 119.1(5) . . ?
C38 C37 C42 117.7(5) . . ?
C79 C74 C67 118.0(5) . . ?
C75 C74 C67 124.3(5) . . ?
C75 C74 C79 117.7(6) . . ?
C51 C50 C49 119.3(4) . . ?
C18 C19 C20 120.3(5) . . ?
C6 C7 C8 123.3(5) . . ?
C51 C67 C68 109.0(5) . . ?
C74 C67 C51 115.3(5) . . ?
C74 C67 C68 112.7(4) . . ?
F2 C18 C16 118.0(5) . . ?
F2 C18 C19 119.1(4) . . ?
C19 C18 C16 123.0(5) . . ?
C47 C48 C43 119.9(6) . . ?
C20 C23 C30 112.5(4) . . ?
C20 C23 C24 114.3(5) . . ?
C24 C23 C30 112.3(5) . . ?
C69 C68 C67 123.1(6) . . ?
C73 C68 C67 120.5(5) . . ?
C73 C68 C69 116.4(6) . . ?
C13 C12 C11 115.1(4) . . ?
C31 C30 C23 120.3(5) . . ?
C35 C30 C23 121.4(5) . . ?
C35 C30 C31 118.3(5) . . ?
C46 C47 C48 121.0(6) . . ?
C43 C44 C45 121.0(5) . . ?
C58 C59 C60 121.3(6) . . ?
C59 C60 C55 120.6(6) . . ?
C4 C3 C2 115.0(5) . . ?
C1 C2 C3 115.0(5) . . ?
C63 C62 C61 120.1(6) . . ?
C78 C79 C74 119.8(6) . . ?
C8 C9 C10 112.7(5) . . ?
C59 C58 C57 119.2(6) . . ?
C6 C5 C4 112.1(5) . . ?
C10 C11 C12 113.7(5) . . ?
C47 C46 C45 119.4(5) . . ?
C44 C45 C46 120.1(6) . . ?
C30 C31 C32 120.3(5) . . ?
C57 C56 C55 121.7(6) . . ?
C65 C66 C61 121.6(7) . . ?
C78 C77 C76 120.1(7) . . ?
C29 C24 C23 118.4(6) . . ?
C29 C24 C25 117.7(7) . . ?
C25 C24 C23 123.9(6) . . ?
C77 C78 C79 121.5(6) . . ?
C74 C75 C76 121.8(6) . . ?
C3 C4 C5 113.3(5) . . ?
C62 C63 C64 120.1(7) . . ?
C37 C42 C41 121.7(7) . . ?
C9 C10 C11 113.8(5) . . ?
C30 C35 C34 121.4(6) . . ?
C41 C40 C39 120.2(6) . . ?
C70 C71 C72 119.2(7) . . ?
C56 C57 C58 120.0(7) . . ?
C73 C72 C71 118.9(8) . . ?
C63 C64 C65 120.3(7) . . ?
C33 C32 C31 119.6(6) . . ?
C70 C69 C68 121.7(7) . . ?
C75 C76 C77 119.1(7) . . ?
C37 C38 C39 120.2(7) . . ?
C66 C65 C64 119.5(7) . . ?
C68 C73 C72 122.4(7) . . ?
C34 C33 C32 119.9(6) . . ?
C71 C70 C69 121.3(7) . . ?
C24 C29 C28 117.9(8) . . ?
C83 O1 C82 114.7(11) . . ?
C26 C25 C24 122.5(8) . . ?
C28 C27 C26 123.7(8) . . ?
C27 C28 C29 119.8(8) . . ?
C40 C41 C42 120.0(7) . . ?
C33 C34 C35 120.5(6) . . ?
C40 C39 C38 120.3(7) . . ?
C27 C26 C25 118.2(9) . . ?
O1 C83 C84 113.5(11) . . ?
O1 C82 C81 110.4(11) . . ?
Cl3 C80 Cl4 111.5(7) . . ?

_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 2.064
_oxdiff_exptl_absorpt_empirical_full_min 0.476
#==END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co5
_database_code_depnum_ccdc_archive 'CCDC 1998231'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-06-26 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C79 H57 Cl2 Co F10 N3), C4 H10 O'
_chemical_formula_sum            'C162 H124 Cl4 Co2 F20 N6 O'
_chemical_formula_weight         2810.32
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Co Cl'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.6079(2)
_cell_length_b                   28.3387(4)
_cell_length_c                   33.8316(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.5730(10)
_cell_angle_gamma                90
_cell_volume                     14948.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25668
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      73.2370
_cell_measurement_theta_min      2.5650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22224
_reflns_number_total             29571
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0919
_refine_ls_restrained_S_all      1.031
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_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
