# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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. 
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data_180305_c10mimcuf6_acac3
_audit_block_doi                 10.5517/ccdc.csd.cc2475n7
_database_code_depnum_ccdc_archive 'CCDC 1973108'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H3 Cu F18 O6, C14 H27 N2'
_chemical_formula_sum            'C29 H30 Cu F18 N2 O6'
_chemical_formula_weight         908.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O f cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.337(3)
_cell_length_b                   10.3082(6)
_cell_length_c                   19.214(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.041(11)
_cell_angle_gamma                90
_cell_volume                     4018.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3895
_cell_measurement_theta_min      3.1134
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18132
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.120
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.25   64.00   0.7500  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000   30.0000 135

#__ type_ start__ end____ width___ exp.time_
  2 omega  -39.00   60.00   0.7500  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   34.0000  128.0000 132
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0202729000
_diffrn_orient_matrix_UB_12      0.0191430000
_diffrn_orient_matrix_UB_13      0.0268192000
_diffrn_orient_matrix_UB_21      -0.0281162000
_diffrn_orient_matrix_UB_22      -0.0238149000
_diffrn_orient_matrix_UB_23      -0.0198310000
_diffrn_orient_matrix_UB_31      0.0046174000
_diffrn_orient_matrix_UB_32      -0.0616799000
_diffrn_orient_matrix_UB_33      0.0159660000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3178
_reflns_number_total             7332
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         0.538
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1690P)²+0.5971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.3279
_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
 C25-C27
 2.5 with sigma of 0.04
 C27-C29
 2.5 with sigma of 0.04
 C21-C20 \\sim C22-C21 \\sim C23-C22 \\sim C24-C23 \\sim C25-C24 \\sim C26-C25
\\sim C27-C26 \\sim C28-C27
 \\sim C29-C28
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
C28 \\sim C29: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C22(H22A,H22B), C28(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C8(H8), C3(H3), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C29(H29A,H29B,H29C)
;
_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
Cu1 Cu 0.67360(4) 0.44422(7) 0.60607(4) 0.0952(4) Uani 1 1 d . . . . .
O5 O 0.6547(2) 0.5485(3) 0.5212(2) 0.0950(13) Uani 1 1 d . . . . .
O6 O 0.6217(3) 0.2988(4) 0.5653(3) 0.1052(14) Uani 1 1 d . . . . .
O1 O 0.5890(2) 0.5326(4) 0.6570(3) 0.1039(14) Uani 1 1 d . . . . .
O4 O 0.7722(3) 0.3605(5) 0.5759(3) 0.1216(17) Uani 1 1 d . . . . .
O2 O 0.6906(3) 0.3395(4) 0.6905(3) 0.1086(14) Uani 1 1 d . . . . .
O3 O 0.7298(3) 0.5885(4) 0.6464(3) 0.1105(15) Uani 1 1 d . . . . .
F16 F 0.5327(3) 0.1150(5) 0.5462(3) 0.177(2) Uani 1 1 d . . . . .
F13 F 0.6160(4) 0.7355(5) 0.4369(3) 0.189(3) Uani 1 1 d . . . . .
C14 C 0.5854(4) 0.3029(6) 0.5099(4) 0.098(2) Uani 1 1 d . . . . .
F15 F 0.5444(4) 0.6237(6) 0.3856(4) 0.204(3) Uani 1 1 d . . . . .
C12 C 0.6131(4) 0.5183(6) 0.4724(4) 0.0975(19) Uani 1 1 d . . . . .
N1 N 0.6817(4) 0.9355(8) 0.6104(5) 0.139(3) Uani 1 1 d . . . . .
F14 F 0.6447(5) 0.5986(7) 0.3680(4) 0.242(5) Uani 1 1 d . . . . .
F9 F 0.8626(4) 0.6776(8) 0.7569(5) 0.241(4) Uani 1 1 d . . . . .
C9 C 0.8226(6) 0.3844(9) 0.6145(6) 0.129(3) Uani 1 1 d . . . . .
F3 F 0.4798(5) 0.6109(16) 0.7151(6) 0.335(8) Uani 1 1 d . . . . .
F17 F 0.4973(5) 0.1914(7) 0.4502(5) 0.264(6) Uani 1 1 d . . . . .
N2 N 0.7389(5) 0.9143(8) 0.5234(6) 0.167(4) Uani 1 1 d . . . . .
C2 C 0.5830(4) 0.5194(7) 0.7204(5) 0.103(2) Uani 1 1 d . . . . .
C4 C 0.6693(5) 0.3580(8) 0.7493(5) 0.111(2) Uani 1 1 d . . . . .
C7 C 0.7872(5) 0.5773(8) 0.6731(4) 0.114(2) Uani 1 1 d . . . . .
C11 C 0.6063(7) 0.6182(8) 0.4159(5) 0.134(3) Uani 1 1 d . . . . .
F00O F 0.5168(6) 0.5807(12) 0.8090(5) 0.273(5) Uani 1 1 d . . . . .
C13 C 0.5791(4) 0.4065(7) 0.4655(4) 0.114(2) Uani 1 1 d . . . . .
H13 H 0.548762 0.398968 0.427223 0.136 Uiso 1 1 calc R . . . .
F4 F 0.7627(5) 0.3115(13) 0.8183(5) 0.275(6) Uani 1 1 d . . . . .
C5 C 0.7070(8) 0.2782(14) 0.8045(6) 0.161(4) Uani 1 1 d . . . . .
F7 F 0.8042(5) 0.7991(7) 0.6944(5) 0.242(5) Uani 1 1 d . . . . .
F12 F 0.8771(4) 0.2249(10) 0.5533(6) 0.244(4) Uani 1 1 d . . . . .
F18 F 0.5860(5) 0.0968(7) 0.4635(5) 0.229(4) Uani 1 1 d . . . . .
F8 F 0.7644(6) 0.6858(11) 0.7739(5) 0.277(5) Uani 1 1 d . . . . .
C6 C 0.8030(7) 0.6884(15) 0.7237(8) 0.167(4) Uani 1 1 d . . . . .
C19 C 0.7010(5) 0.8535(8) 0.5633(6) 0.137(3) Uani 1 1 d . . . . .
H19 H 0.689240 0.766477 0.559491 0.165 Uiso 1 1 calc R . . . .
F6 F 0.7047(8) 0.1574(9) 0.7906(5) 0.313(7) Uani 1 1 d . . . . .
C8 C 0.8334(5) 0.4890(10) 0.6611(5) 0.133(3) Uani 1 1 d . . . . .
H8 H 0.874737 0.497140 0.684752 0.160 Uiso 1 1 calc R . . . .
F5 F 0.6817(5) 0.2787(12) 0.8637(4) 0.295(6) Uani 1 1 d . . . . .
C3 C 0.6196(5) 0.4409(9) 0.7671(4) 0.117(3) Uani 1 1 d . . . . .
H3 H 0.610183 0.444198 0.813711 0.141 Uiso 1 1 calc R . . . .
C15 C 0.5471(7) 0.1782(8) 0.4926(5) 0.139(3) Uani 1 1 d . . . . .
C10 C 0.8801(9) 0.2886(16) 0.6123(11) 0.188(5) Uani 1 1 d . . . . .
F11 F 0.8685(6) 0.1881(11) 0.6496(7) 0.289(6) Uani 1 1 d . . . . .
F10 F 0.9349(5) 0.3288(11) 0.6225(10) 0.392(11) Uani 1 1 d . . . . .
F1 F 0.5485(6) 0.7153(10) 0.7590(9) 0.332(7) Uani 1 1 d . . . . .
C17 C 0.7116(10) 1.0467(10) 0.6014(10) 0.195(6) Uani 1 1 d . . . . .
H17 H 0.710443 1.119107 0.630192 0.234 Uiso 1 1 calc R . . . .
C16 C 0.6387(7) 0.9040(16) 0.6635(8) 0.213(6) Uani 1 1 d . . . . .
H16A H 0.617616 0.822441 0.652881 0.320 Uiso 1 1 calc GR . . . .
H16B H 0.605901 0.970532 0.665853 0.320 Uiso 1 1 calc GR . . . .
H16C H 0.663803 0.898006 0.707662 0.320 Uiso 1 1 calc GR . . . .
C18 C 0.7420(10) 1.0374(14) 0.5472(10) 0.215(8) Uani 1 1 d . . . . .
H18 H 0.763408 1.105272 0.526355 0.258 Uiso 1 1 calc R . . . .
C20 C 0.7769(16) 0.862(3) 0.4631(15) 0.392(8) Uani 1 1 d D U . . .
H20A H 0.746550 0.824244 0.427308 0.471 Uiso 1 1 calc R . . . .
H20B H 0.801232 0.930741 0.442405 0.471 Uiso 1 1 calc R . . . .
C21 C 0.8209(16) 0.765(3) 0.4916(16) 0.395(8) Uani 1 1 d D U . . .
H21A H 0.850860 0.805360 0.526613 0.474 Uiso 1 1 calc R . . . .
H21B H 0.795438 0.700842 0.515084 0.474 Uiso 1 1 calc R . . . .
C1 C 0.5303(6) 0.6111(14) 0.7454(6) 0.160(5) Uani 1 1 d . . . . .
C23 C 0.8761(17) 0.576(3) 0.4271(16) 0.403(7) Uani 1 1 d D U . . .
H23A H 0.836348 0.525579 0.432537 0.484 Uiso 1 1 calc R . . . .
H23B H 0.906660 0.550002 0.465670 0.484 Uiso 1 1 calc R . . . .
C24 C 0.9027(17) 0.521(3) 0.3680(15) 0.411(7) Uani 1 1 d D U . . .
H24A H 0.869463 0.510722 0.329641 0.493 Uiso 1 1 calc R . . . .
H24B H 0.938912 0.572549 0.352688 0.493 Uiso 1 1 calc R . . . .
C25 C 0.9244(17) 0.401(3) 0.3953(15) 0.411(7) Uani 1 1 d D U . . .
H25A H 0.960091 0.412962 0.430933 0.493 Uiso 1 1 calc R . . . .
H25B H 0.888636 0.355744 0.415829 0.493 Uiso 1 1 calc R . . . .
C26 C 0.9461(17) 0.330(3) 0.3390(14) 0.415(7) Uani 1 1 d D U . . .
H26A H 0.976909 0.382134 0.314563 0.498 Uiso 1 1 calc R . . . .
H26B H 0.908881 0.309495 0.306563 0.498 Uiso 1 1 calc R . . . .
C27 C 0.9770(18) 0.215(3) 0.3631(16) 0.418(8) Uani 1 1 d D U . . .
H27A H 0.949009 0.181400 0.397760 0.502 Uiso 1 1 calc R . . . .
H27B H 1.017267 0.243126 0.388836 0.502 Uiso 1 1 calc R . . . .
C22 C 0.8588(16) 0.700(3) 0.4431(16) 0.402(7) Uani 1 1 d D U . . .
H22A H 0.839891 0.731986 0.398698 0.483 Uiso 1 1 calc R . . . .
H22B H 0.901223 0.742442 0.449992 0.483 Uiso 1 1 calc R . . . .
C28 C 0.9957(18) 0.103(3) 0.3245(15) 0.422(8) Uani 1 1 d D U . . .
H28A H 0.965731 0.087651 0.283829 0.506 Uiso 1 1 calc R . . . .
H28B H 1.040488 0.109967 0.310425 0.506 Uiso 1 1 calc R . . . .
C29 C 0.9897(18) 0.007(3) 0.3775(15) 0.431(9) Uani 1 1 d D U . . .
H29A H 1.003935 0.042325 0.422185 0.647 Uiso 1 1 calc GR . . . .
H29B H 1.016606 -0.066840 0.367922 0.647 Uiso 1 1 calc GR . . . .
H29C H 0.944501 -0.020107 0.377786 0.647 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
Cu1 O5 1.969(4) . ?
Cu1 O6 1.964(4) . ?
Cu1 O1 2.232(5) . ?
Cu1 O4 2.294(6) . ?
Cu1 O2 1.960(5) . ?
Cu1 O3 1.999(5) . ?
O5 C12 1.257(8) . ?
O6 C14 1.252(8) . ?
O1 C2 1.241(9) . ?
O4 C9 1.247(11) . ?
O2 C4 1.252(9) . ?
O3 C7 1.247(10) . ?
F16 C15 1.271(9) . ?
F13 C11 1.286(9) . ?
C14 C13 1.367(9) . ?
C14 C15 1.527(10) . ?
F15 C11 1.350(12) . ?
C12 C11 1.496(11) . ?
C12 C13 1.346(9) . ?
N1 C19 1.318(12) . ?
N1 C17 1.315(15) . ?
N1 C16 1.427(15) . ?
F14 C11 1.266(12) . ?
F9 C6 1.333(13) . ?
C9 C8 1.409(13) . ?
C9 C10 1.533(17) . ?
F3 C1 1.145(12) . ?
F17 C15 1.261(13) . ?
N2 C19 1.287(13) . ?
N2 C18 1.349(16) . ?
N2 C20 1.54(3) . ?
C2 C3 1.386(11) . ?
C2 C1 1.531(14) . ?
C4 C5 1.507(13) . ?
C4 C3 1.384(11) . ?
C7 C6 1.522(14) . ?
C7 C8 1.340(12) . ?
F00O C1 1.310(14) . ?
C13 H13 0.9300 . ?
F4 C5 1.196(13) . ?
C5 F6 1.274(14) . ?
C5 F5 1.282(13) . ?
F7 C6 1.273(14) . ?
F12 C10 1.307(16) . ?
F18 C15 1.305(12) . ?
F8 C6 1.287(15) . ?
C19 H19 0.9300 . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C10 F11 1.291(17) . ?
C10 F10 1.192(15) . ?
F1 C1 1.160(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.25(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.422(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.419(17) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.409(17) . ?
C23 C22 1.367(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.405(18) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.401(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.406(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.436(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.436(17) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O5 Cu1 O1 91.63(19) . . ?
O5 Cu1 O4 96.9(2) . . ?
O5 Cu1 O3 89.3(2) . . ?
O6 Cu1 O5 91.04(19) . . ?
O6 Cu1 O1 94.45(19) . . ?
O6 Cu1 O4 93.8(2) . . ?
O6 Cu1 O3 177.6(2) . . ?
O1 Cu1 O4 168.0(2) . . ?
O2 Cu1 O5 178.9(2) . . ?
O2 Cu1 O6 88.2(2) . . ?
O2 Cu1 O1 87.6(2) . . ?
O2 Cu1 O4 84.0(2) . . ?
O2 Cu1 O3 91.5(2) . . ?
O3 Cu1 O1 87.9(2) . . ?
O3 Cu1 O4 83.8(2) . . ?
C12 O5 Cu1 124.4(4) . . ?
C14 O6 Cu1 125.5(4) . . ?
C2 O1 Cu1 121.2(5) . . ?
C9 O4 Cu1 118.2(6) . . ?
C4 O2 Cu1 127.6(5) . . ?
C7 O3 Cu1 125.7(5) . . ?
O6 C14 C13 125.4(6) . . ?
O6 C14 C15 114.7(7) . . ?
C13 C14 C15 119.9(8) . . ?
O5 C12 C11 113.2(6) . . ?
O5 C12 C13 126.8(6) . . ?
C13 C12 C11 119.9(7) . . ?
C19 N1 C16 124.9(10) . . ?
C17 N1 C19 107.8(11) . . ?
C17 N1 C16 127.1(13) . . ?
O4 C9 C8 127.8(9) . . ?
O4 C9 C10 117.0(10) . . ?
C8 C9 C10 115.2(11) . . ?
C19 N2 C18 105.7(13) . . ?
C19 N2 C20 129.1(14) . . ?
C18 N2 C20 125.1(17) . . ?
O1 C2 C3 127.9(8) . . ?
O1 C2 C1 111.1(9) . . ?
C3 C2 C1 120.9(10) . . ?
O2 C4 C5 111.1(10) . . ?
O2 C4 C3 128.4(8) . . ?
C3 C4 C5 120.5(10) . . ?
O3 C7 C6 110.0(9) . . ?
O3 C7 C8 129.8(8) . . ?
C8 C7 C6 120.1(10) . . ?
F13 C11 F15 102.4(9) . . ?
F13 C11 C12 114.5(8) . . ?
F15 C11 C12 112.2(9) . . ?
F14 C11 F13 106.9(10) . . ?
F14 C11 F15 107.4(9) . . ?
F14 C11 C12 112.8(9) . . ?
C14 C13 H13 117.1 . . ?
C12 C13 C14 125.7(7) . . ?
C12 C13 H13 117.1 . . ?
F4 C5 C4 115.3(11) . . ?
F4 C5 F6 110.2(15) . . ?
F4 C5 F5 103.5(13) . . ?
F6 C5 C4 112.2(12) . . ?
F6 C5 F5 100.3(11) . . ?
F5 C5 C4 114.0(12) . . ?
F9 C6 C7 112.8(12) . . ?
F7 C6 F9 104.0(11) . . ?
F7 C6 C7 113.7(11) . . ?
F7 C6 F8 112.4(15) . . ?
F8 C6 F9 102.8(12) . . ?
F8 C6 C7 110.6(11) . . ?
N1 C19 H19 125.8 . . ?
N2 C19 N1 108.5(8) . . ?
N2 C19 H19 125.8 . . ?
C9 C8 H8 118.3 . . ?
C7 C8 C9 123.3(9) . . ?
C7 C8 H8 118.3 . . ?
C2 C3 H3 117.7 . . ?
C4 C3 C2 124.7(8) . . ?
C4 C3 H3 117.7 . . ?
F16 C15 C14 113.4(8) . . ?
F16 C15 F18 101.5(9) . . ?
F17 C15 F16 111.0(11) . . ?
F17 C15 C14 115.1(8) . . ?
F17 C15 F18 106.0(9) . . ?
F18 C15 C14 108.7(9) . . ?
F12 C10 C9 111.0(15) . . ?
F11 C10 C9 109.4(13) . . ?
F11 C10 F12 94.5(12) . . ?
F10 C10 C9 118.5(13) . . ?
F10 C10 F12 107.7(16) . . ?
F10 C10 F11 113.1(19) . . ?
N1 C17 H17 126.2 . . ?
C18 C17 N1 107.6(12) . . ?
C18 C17 H17 126.2 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C18 H18 125.0 . . ?
C17 C18 N2 109.9(13) . . ?
C17 C18 H18 125.0 . . ?
N2 C20 H20A 110.3 . . ?
N2 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 N2 107(2) . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C20 116(3) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
F3 C1 C2 117.5(8) . . ?
F3 C1 F00O 103.6(11) . . ?
F3 C1 F1 112.1(19) . . ?
F00O C1 C2 110.0(13) . . ?
F1 C1 C2 115.1(10) . . ?
F1 C1 F00O 95.5(10) . . ?
H23A C23 H23B 105.5 . . ?
C24 C23 H23A 104.1 . . ?
C24 C23 H23B 104.1 . . ?
C22 C23 H23A 104.1 . . ?
C22 C23 H23B 104.1 . . ?
C22 C23 C24 132(4) . . ?
C23 C24 H24A 111.7 . . ?
C23 C24 H24B 111.7 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 C23 100(3) . . ?
C25 C24 H24A 111.7 . . ?
C25 C24 H24B 111.7 . . ?
C24 C25 H25A 110.5 . . ?
C24 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 C24 106(3) . . ?
C26 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C25 C26 C27 110(3) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C26 C27 H27A 104.9 . . ?
C26 C27 H27B 104.9 . . ?
C26 C27 C28 129(3) . . ?
H27A C27 H27B 105.8 . . ?
C28 C27 H27A 104.9 . . ?
C28 C27 H27B 104.9 . . ?
C21 C22 H22A 102.4 . . ?
C21 C22 H22B 102.4 . . ?
C23 C22 C21 139(3) . . ?
C23 C22 H22A 102.4 . . ?
C23 C22 H22B 102.4 . . ?
H22A C22 H22B 104.9 . . ?
C27 C28 H28A 112.0 . . ?
C27 C28 H28B 112.0 . . ?
H28A C28 H28B 109.7 . . ?
C29 C28 C27 99(2) . . ?
C29 C28 H28A 112.0 . . ?
C29 C28 H28B 112.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_181212_c6mimcuf6acac3_0m_b_pl
_audit_block_doi                 10.5517/ccdc.csd.cc2475q9
_database_code_depnum_ccdc_archive 'CCDC 1973110'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H3 Cu F18 O6, C10 H19 N2'
_chemical_formula_sum            'C25 H22 Cu F18 N2 O6'
_chemical_formula_weight         851.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0639(11)
_cell_length_b                   19.418(2)
_cell_length_c                   34.924(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6824.9(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9521
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0990 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8587.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.606
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            60702
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.414
_diffrn_reflns_theta_max         24.414
_diffrn_reflns_theta_min         2.333
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5080
_reflns_number_total             5619
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.116
_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)+(0.0439P)²+15.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1339
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C23A
 1.53 with sigma of 0.02
 C22-C23
 1.53 with sigma of 0.02
 C23-C24
 1.53 with sigma of 0.01
 C24A-C25A
 1.53 with sigma of 0.02
 C24-C25
 1.53 with sigma of 0.02
 C23A-C24A
 1.53 with sigma of 0.01
 C23A-C25A
 2.53 with sigma of 0.04
 C24-C23 \\sim C24A-C23
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C23-C25 \\sim C23-C25A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C22 \\sim C23 \\sim C23A \\sim C24 \\sim C24A \\sim C25 \\sim C25A: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H22C)=Sof(H22D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C22(H22C,H22D), C21(H21A,H21B), C24(H24A,
 H24B), C23(H23A,H23B), C24A(H24C,H24D), C23A(H23C,H23D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C17(H17), C18(H18), C19(H19)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.54082(4) 0.40813(2) 0.09713(2) 0.03874(15) Uani 1 1 d . . . . .
F7 F 0.2444(3) 0.57210(16) 0.06274(10) 0.0910(10) Uani 1 1 d . . . . .
F4 F 0.6147(4) 0.4164(3) 0.25295(9) 0.1422(19) Uani 1 1 d . . . . .
F2 F 0.2881(3) 0.27041(17) 0.20376(8) 0.0913(10) Uani 1 1 d . . . . .
F15 F 0.3936(4) 0.18776(15) 0.00841(9) 0.0905(10) Uani 1 1 d . . . . .
F12 F 0.8885(3) 0.45661(15) 0.01868(9) 0.0793(9) Uani 1 1 d . . . . .
F9 F 0.3677(3) 0.61755(16) 0.02073(9) 0.0829(9) Uani 1 1 d . . . . .
F8 F 0.3895(4) 0.64493(16) 0.07985(11) 0.1033(11) Uani 1 1 d . . . . .
F3 F 0.1648(3) 0.3311(2) 0.16873(10) 0.1076(13) Uani 1 1 d . . . . .
F1 F 0.2760(5) 0.2504(2) 0.14389(11) 0.1307(17) Uani 1 1 d . . . . .
F18 F 0.6966(7) 0.14926(19) 0.10388(16) 0.190(3) Uani 1 1 d . . . . .
F17 F 0.8284(4) 0.2256(2) 0.11851(16) 0.1438(18) Uani 1 1 d . . . . .
F11 F 0.8141(3) 0.5517(2) -0.00098(13) 0.1327(18) Uani 1 1 d . . . . .
F10 F 0.9075(3) 0.5433(2) 0.05314(12) 0.1113(13) Uani 1 1 d . . . . .
F6 F 0.7732(5) 0.3742(3) 0.22035(13) 0.1469(18) Uani 1 1 d . . . . .
F13 F 0.2506(3) 0.2630(2) 0.02019(11) 0.1173(14) Uani 1 1 d . . . . .
F14 F 0.4012(5) 0.28220(19) -0.02067(8) 0.1146(14) Uani 1 1 d . . . . .
F16 F 0.6662(5) 0.2073(2) 0.15226(12) 0.151(2) Uani 1 1 d . . . . .
F5 F 0.7399(4) 0.4802(2) 0.22029(9) 0.1039(12) Uani 1 1 d . . . . .
O5 O 0.4531(3) 0.35107(14) 0.04660(7) 0.0486(7) Uani 1 1 d . . . . .
O3 O 0.4353(2) 0.49061(13) 0.08552(7) 0.0407(6) Uani 1 1 d . . . . .
O4 O 0.6941(2) 0.44450(13) 0.06895(7) 0.0451(6) Uani 1 1 d . . . . .
O1 O 0.3894(2) 0.37215(13) 0.12700(7) 0.0443(6) Uani 1 1 d . . . . .
O2 O 0.6204(3) 0.44416(14) 0.15664(7) 0.0490(6) Uani 1 1 d . . . . .
O6 O 0.6457(3) 0.32489(13) 0.10774(8) 0.0483(6) Uani 1 1 d . . . . .
C2 C 0.3941(4) 0.3494(2) 0.16108(11) 0.0461(9) Uani 1 1 d . . . . .
C6 C 0.3675(4) 0.5936(2) 0.05641(14) 0.0600(12) Uani 1 1 d . . . . .
C9 C 0.6917(4) 0.4973(2) 0.04836(11) 0.0431(9) Uani 1 1 d . . . . .
C12 C 0.4628(4) 0.2873(2) 0.04433(11) 0.0477(9) Uani 1 1 d . . . . .
C7 C 0.4698(4) 0.53648(19) 0.06217(11) 0.0407(8) Uani 1 1 d . . . . .
C11 C 0.3766(5) 0.2550(2) 0.01283(13) 0.0596(11) Uani 1 1 d . . . . .
C15 C 0.7038(6) 0.2105(3) 0.11696(17) 0.0757(14) Uani 1 1 d . . . . .
C14 C 0.6238(4) 0.2647(2) 0.09532(12) 0.0526(10) Uani 1 1 d . . . . .
C3 C 0.4825(4) 0.3642(2) 0.18970(11) 0.0535(10) Uani 1 1 d . . . . .
H3 H 0.471726 0.342036 0.213737 0.064 Uiso 1 1 calc R . . . .
C1 C 0.2824(5) 0.2993(3) 0.16972(13) 0.0658(13) Uani 1 1 d . . . . .
C10 C 0.8254(4) 0.5128(2) 0.02869(14) 0.0597(12) Uani 1 1 d . . . . .
C5 C 0.6777(6) 0.4207(3) 0.22043(15) 0.0769(15) Uani 1 1 d . . . . .
C8 C 0.5888(4) 0.5427(2) 0.04257(12) 0.0501(10) Uani 1 1 d . . . . .
H8 H 0.599500 0.579127 0.024695 0.060 Uiso 1 1 calc R . . . .
C13 C 0.5412(4) 0.2432(2) 0.06656(13) 0.0573(11) Uani 1 1 d . . . . .
H13 H 0.536707 0.195250 0.061355 0.069 Uiso 1 1 calc R . . . .
C4 C 0.5882(4) 0.4108(2) 0.18524(11) 0.0501(10) Uani 1 1 d . . . . .
N2 N 0.4264(3) -0.0048(2) 0.13668(10) 0.0574(9) Uani 1 1 d . . . . .
C17 C 0.3746(4) -0.0471(2) 0.11110(11) 0.0494(10) Uani 1 1 d . . . . .
H17 H 0.288821 -0.042943 0.099967 0.059 Uiso 1 1 calc R . . . .
C20 C 0.3612(5) 0.0558(3) 0.15327(16) 0.0752(14) Uani 1 1 d . . . . .
H20A H 0.336385 0.087841 0.132406 0.090 Uiso 1 1 calc R . . . .
H20B H 0.424816 0.079926 0.170226 0.090 Uiso 1 1 calc R . . . .
N1 N 0.4615(3) -0.09581(19) 0.10360(10) 0.0556(9) Uani 1 1 d . . . . .
C22 C 0.1728(6) 0.0997(3) 0.19249(18) 0.0863(16) Uani 1 1 d D U . . .
H22A H 0.226663 0.116517 0.214277 0.104 Uiso 0.498(11) 1 calc R . P A 1
H22B H 0.170588 0.136584 0.172959 0.104 Uiso 0.498(11) 1 calc R . P A 1
H22C H 0.140006 0.128946 0.171301 0.104 Uiso 0.502(11) 1 calc R . P A 2
H22D H 0.239651 0.126685 0.206859 0.104 Uiso 0.502(11) 1 calc R . P A 2
C21 C 0.2400(5) 0.0378(3) 0.17563(16) 0.0724(13) Uani 1 1 d . . . . .
H21A H 0.264972 0.005897 0.196536 0.087 Uiso 1 1 calc R . . . .
H21B H 0.176646 0.013488 0.158683 0.087 Uiso 1 1 calc R . . . .
C16 C 0.4389(7) -0.1528(3) 0.07680(15) 0.0874(17) Uani 1 1 d . . . . .
H16A H 0.443359 -0.196607 0.090633 0.131 Uiso 1 1 calc GR . . . .
H16B H 0.507228 -0.151922 0.056814 0.131 Uiso 1 1 calc GR . . . .
H16C H 0.350997 -0.147800 0.065041 0.131 Uiso 1 1 calc GR . . . .
C18 C 0.5724(4) -0.0847(3) 0.12518(17) 0.0743(15) Uani 1 1 d . . . . .
H18 H 0.650213 -0.112312 0.125518 0.089 Uiso 1 1 calc R . . . .
C19 C 0.5517(5) -0.0286(3) 0.14545(17) 0.0799(16) Uani 1 1 d . . . . .
H19 H 0.612178 -0.008114 0.162961 0.096 Uiso 1 1 calc R . . . .
C24 C -0.006(2) 0.1406(8) 0.2372(5) 0.122(3) Uani 0.498(11) 1 d D U P A 1
H24A H -0.075764 0.121155 0.253808 0.146 Uiso 0.498(11) 1 calc R . P A 1
H24B H 0.071707 0.152980 0.253295 0.146 Uiso 0.498(11) 1 calc R . P A 1
C23 C 0.0362(16) 0.0871(9) 0.2060(5) 0.114(3) Uani 0.498(11) 1 d D U P A 1
H23A H 0.030177 0.040031 0.216808 0.136 Uiso 0.498(11) 1 calc R . P A 1
H23B H -0.025927 0.089951 0.184068 0.136 Uiso 0.498(11) 1 calc R . P A 1
C25 C -0.0565(14) 0.2029(7) 0.2163(4) 0.112(5) Uani 0.498(11) 1 d D U P A 1
H25A H 0.010401 0.218466 0.197839 0.167 Uiso 0.498(11) 1 calc GR . P A 1
H25B H -0.074431 0.239772 0.234742 0.167 Uiso 0.498(11) 1 calc GR . P A 1
H25C H -0.138595 0.191053 0.202740 0.167 Uiso 0.498(11) 1 calc GR . P A 1
C24A C -0.0362(19) 0.1489(9) 0.2209(5) 0.125(3) Uani 0.502(11) 1 d D U P A 2
H24C H -0.028317 0.179503 0.198315 0.150 Uiso 0.502(11) 1 calc R . P A 2
H24D H -0.130403 0.137283 0.225899 0.150 Uiso 0.502(11) 1 calc R . P A 2
C25A C 0.0372(15) 0.1756(7) 0.2561(4) 0.121(5) Uani 0.502(11) 1 d D U P A 2
H25D H 0.127082 0.189893 0.248750 0.182 Uiso 0.502(11) 1 calc GR . P A 2
H25E H 0.042627 0.138972 0.275319 0.182 Uiso 0.502(11) 1 calc GR . P A 2
H25F H -0.010856 0.215043 0.266757 0.182 Uiso 0.502(11) 1 calc GR . P A 2
C23A C 0.0576(16) 0.0840(9) 0.2190(5) 0.114(3) Uani 0.502(11) 1 d D U P A 2
H23C H 0.091236 0.072898 0.244904 0.136 Uiso 0.502(11) 1 calc R . P A 2
H23D H 0.007451 0.043715 0.209324 0.136 Uiso 0.502(11) 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
Cu1 O5 2.263(3) . ?
Cu1 O3 1.964(2) . ?
Cu1 O4 1.961(2) . ?
Cu1 O1 1.974(2) . ?
Cu1 O2 2.334(3) . ?
Cu1 O6 1.966(3) . ?
F7 C6 1.326(5) . ?
F4 C5 1.303(6) . ?
F2 C1 1.316(5) . ?
F15 C11 1.326(5) . ?
F12 C10 1.310(5) . ?
F9 C6 1.330(5) . ?
F8 C6 1.309(6) . ?
F3 C1 1.335(6) . ?
F1 C1 1.311(6) . ?
F18 C15 1.276(6) . ?
F17 C15 1.289(7) . ?
F11 C10 1.287(5) . ?
F10 C10 1.327(6) . ?
F6 C5 1.319(7) . ?
F13 C11 1.303(6) . ?
F14 C11 1.308(5) . ?
F16 C15 1.291(7) . ?
F5 C5 1.315(6) . ?
O5 C12 1.244(5) . ?
O3 C7 1.256(4) . ?
O4 C9 1.253(4) . ?
O1 C2 1.271(4) . ?
O2 C4 1.234(5) . ?
O6 C14 1.267(5) . ?
C2 C3 1.368(6) . ?
C2 C1 1.518(6) . ?
C6 C7 1.527(6) . ?
C9 C10 1.541(5) . ?
C9 C8 1.374(5) . ?
C12 C11 1.535(6) . ?
C12 C13 1.399(6) . ?
C7 C8 1.384(5) . ?
C15 C14 1.525(6) . ?
C14 C13 1.369(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(6) . ?
C5 C4 1.536(6) . ?
C8 H8 0.9500 . ?
C13 H13 0.9500 . ?
N2 C17 1.320(5) . ?
N2 C20 1.467(6) . ?
N2 C19 1.376(6) . ?
C17 H17 0.9500 . ?
C17 N1 1.315(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.490(7) . ?
N1 C16 1.467(6) . ?
N1 C18 1.364(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C21 1.499(7) . ?
C22 C23 1.474(15) . ?
C22 C23A 1.514(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.316(7) . ?
C19 H19 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.562(10) . ?
C24 C25 1.502(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.525(13) . ?
C24A C23A 1.576(10) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?

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
O5 Cu1 O2 167.10(10) . . ?
O3 Cu1 O5 91.57(10) . . ?
O3 Cu1 O1 88.89(10) . . ?
O3 Cu1 O2 97.18(10) . . ?
O3 Cu1 O6 178.88(11) . . ?
O4 Cu1 O5 95.27(10) . . ?
O4 Cu1 O3 91.59(10) . . ?
O4 Cu1 O1 178.23(11) . . ?
O4 Cu1 O2 93.96(10) . . ?
O4 Cu1 O6 88.19(11) . . ?
O1 Cu1 O5 86.43(10) . . ?
O1 Cu1 O2 84.29(10) . . ?
O6 Cu1 O5 87.36(11) . . ?
O6 Cu1 O1 91.37(11) . . ?
O6 Cu1 O2 83.94(11) . . ?
C12 O5 Cu1 120.4(3) . . ?
C7 O3 Cu1 124.2(2) . . ?
C9 O4 Cu1 124.6(2) . . ?
C2 O1 Cu1 126.1(2) . . ?
C4 O2 Cu1 118.2(3) . . ?
C14 O6 Cu1 127.0(3) . . ?
O1 C2 C3 129.4(4) . . ?
O1 C2 C1 112.4(4) . . ?
C3 C2 C1 118.1(4) . . ?
F7 C6 F9 105.5(4) . . ?
F7 C6 C7 112.3(4) . . ?
F9 C6 C7 112.1(4) . . ?
F8 C6 F7 107.0(4) . . ?
F8 C6 F9 108.6(4) . . ?
F8 C6 C7 110.9(4) . . ?
O4 C9 C10 113.5(3) . . ?
O4 C9 C8 128.5(3) . . ?
C8 C9 C10 117.9(3) . . ?
O5 C12 C11 114.1(4) . . ?
O5 C12 C13 128.1(4) . . ?
C13 C12 C11 117.8(4) . . ?
O3 C7 C6 114.5(3) . . ?
O3 C7 C8 128.4(4) . . ?
C8 C7 C6 117.1(3) . . ?
F15 C11 C12 114.4(4) . . ?
F13 C11 F15 105.4(4) . . ?
F13 C11 F14 108.2(5) . . ?
F13 C11 C12 111.1(4) . . ?
F14 C11 F15 105.6(4) . . ?
F14 C11 C12 111.7(4) . . ?
F18 C15 F17 106.4(6) . . ?
F18 C15 F16 106.2(6) . . ?
F18 C15 C14 115.8(5) . . ?
F17 C15 F16 104.8(6) . . ?
F17 C15 C14 112.2(5) . . ?
F16 C15 C14 110.6(5) . . ?
O6 C14 C15 112.0(4) . . ?
O6 C14 C13 129.6(4) . . ?
C13 C14 C15 118.3(4) . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.2(4) . . ?
C4 C3 H3 118.4 . . ?
F2 C1 F3 105.0(4) . . ?
F2 C1 C2 114.9(4) . . ?
F3 C1 C2 110.8(4) . . ?
F1 C1 F2 108.4(4) . . ?
F1 C1 F3 105.9(5) . . ?
F1 C1 C2 111.3(4) . . ?
F12 C10 F10 104.0(4) . . ?
F12 C10 C9 112.3(4) . . ?
F11 C10 F12 108.5(4) . . ?
F11 C10 F10 108.2(4) . . ?
F11 C10 C9 113.3(4) . . ?
F10 C10 C9 110.1(4) . . ?
F4 C5 F6 108.1(5) . . ?
F4 C5 F5 107.0(5) . . ?
F4 C5 C4 113.9(4) . . ?
F6 C5 C4 109.8(5) . . ?
F5 C5 F6 104.8(5) . . ?
F5 C5 C4 112.8(4) . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C12 C13 H13 117.9 . . ?
C14 C13 C12 124.3(4) . . ?
C14 C13 H13 117.9 . . ?
O2 C4 C3 128.8(4) . . ?
O2 C4 C5 115.3(4) . . ?
C3 C4 C5 115.9(4) . . ?
C17 N2 C20 126.1(4) . . ?
C17 N2 C19 107.7(4) . . ?
C19 N2 C20 126.2(4) . . ?
N2 C17 H17 125.7 . . ?
N1 C17 N2 108.6(4) . . ?
N1 C17 H17 125.7 . . ?
N2 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
N2 C20 C21 112.6(4) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C17 N1 C16 124.5(4) . . ?
C17 N1 C18 108.7(4) . . ?
C18 N1 C16 126.8(4) . . ?
H22A C22 H22B 107.6 . . ?
H22C C22 H22D 107.5 . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C21 C22 H22C 108.5 . . ?
C21 C22 H22D 108.5 . . ?
C21 C22 C23A 115.1(7) . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C23 C22 C21 114.5(8) . . ?
C23A C22 H22C 108.5 . . ?
C23A C22 H22D 108.5 . . ?
C20 C21 C22 112.8(4) . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C18 H18 126.3 . . ?
C19 C18 N1 107.4(4) . . ?
C19 C18 H18 126.3 . . ?
N2 C19 H19 126.2 . . ?
C18 C19 N2 107.6(4) . . ?
C18 C19 H19 126.2 . . ?
H24A C24 H24B 108.6 . . ?
C23 C24 H24A 110.4 . . ?
C23 C24 H24B 110.4 . . ?
C25 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C25 C24 C23 106.9(15) . . ?
C22 C23 C24 111.3(14) . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H24C C24A H24D 110.8 . . ?
C25A C24A H24C 113.5 . . ?
C25A C24A H24D 113.5 . . ?
C25A C24A C23A 90.9(12) . . ?
C23A C24A H24C 113.5 . . ?
C23A C24A H24D 113.5 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C22 C23A C24A 108.9(14) . . ?
C22 C23A H23C 109.9 . . ?
C22 C23A H23D 109.9 . . ?
C24A C23A H23C 109.9 . . ?
C24A C23A H23D 109.9 . . ?
H23C C23A H23D 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O5 C12 C11 169.0(2) . . . . ?
Cu1 O5 C12 C13 -11.1(5) . . . . ?
Cu1 O3 C7 C6 176.8(3) . . . . ?
Cu1 O3 C7 C8 -5.8(6) . . . . ?
Cu1 O4 C9 C10 -178.3(3) . . . . ?
Cu1 O4 C9 C8 4.0(6) . . . . ?
Cu1 O1 C2 C3 25.3(6) . . . . ?
Cu1 O1 C2 C1 -155.4(3) . . . . ?
Cu1 O2 C4 C3 -18.8(6) . . . . ?
Cu1 O2 C4 C5 160.1(3) . . . . ?
Cu1 O6 C14 C15 -165.9(3) . . . . ?
Cu1 O6 C14 C13 13.7(6) . . . . ?
F7 C6 C7 O3 -27.5(6) . . . . ?
F7 C6 C7 C8 154.8(4) . . . . ?
F4 C5 C4 O2 147.1(5) . . . . ?
F4 C5 C4 C3 -33.9(7) . . . . ?
F9 C6 C7 O3 -146.1(4) . . . . ?
F9 C6 C7 C8 36.2(6) . . . . ?
F8 C6 C7 O3 92.2(4) . . . . ?
F8 C6 C7 C8 -85.5(5) . . . . ?
F18 C15 C14 O6 -173.8(6) . . . . ?
F18 C15 C14 C13 6.5(8) . . . . ?
F17 C15 C14 O6 -51.4(6) . . . . ?
F17 C15 C14 C13 128.9(5) . . . . ?
F6 C5 C4 O2 -91.5(6) . . . . ?
F6 C5 C4 C3 87.5(6) . . . . ?
F16 C15 C14 O6 65.2(6) . . . . ?
F16 C15 C14 C13 -114.4(6) . . . . ?
F5 C5 C4 O2 25.0(7) . . . . ?
F5 C5 C4 C3 -156.0(4) . . . . ?
O5 C12 C11 F15 175.4(4) . . . . ?
O5 C12 C11 F13 -65.4(5) . . . . ?
O5 C12 C11 F14 55.5(5) . . . . ?
O5 C12 C13 C14 -0.6(7) . . . . ?
O3 C7 C8 C9 -3.1(7) . . . . ?
O4 C9 C10 F12 35.6(5) . . . . ?
O4 C9 C10 F11 159.0(4) . . . . ?
O4 C9 C10 F10 -79.7(5) . . . . ?
O4 C9 C8 C7 4.2(7) . . . . ?
O1 C2 C3 C4 0.5(7) . . . . ?
O1 C2 C1 F2 175.4(4) . . . . ?
O1 C2 C1 F3 -65.8(5) . . . . ?
O1 C2 C1 F1 51.7(6) . . . . ?
O6 C14 C13 C12 0.7(7) . . . . ?
C2 C3 C4 O2 -0.8(8) . . . . ?
C2 C3 C4 C5 -179.7(4) . . . . ?
C6 C7 C8 C9 174.2(4) . . . . ?
C11 C12 C13 C14 179.3(4) . . . . ?
C15 C14 C13 C12 -179.7(4) . . . . ?
C3 C2 C1 F2 -5.2(7) . . . . ?
C3 C2 C1 F3 113.6(5) . . . . ?
C3 C2 C1 F1 -128.9(5) . . . . ?
C1 C2 C3 C4 -178.8(4) . . . . ?
C10 C9 C8 C7 -173.4(4) . . . . ?
C8 C9 C10 F12 -146.5(4) . . . . ?
C8 C9 C10 F11 -23.1(6) . . . . ?
C8 C9 C10 F10 98.2(5) . . . . ?
C13 C12 C11 F15 -4.6(5) . . . . ?
C13 C12 C11 F13 114.6(5) . . . . ?
C13 C12 C11 F14 -124.4(5) . . . . ?
N2 C17 N1 C16 179.3(4) . . . . ?
N2 C17 N1 C18 0.3(5) . . . . ?
N2 C20 C21 C22 -179.8(5) . . . . ?
C17 N2 C20 C21 62.8(6) . . . . ?
C17 N2 C19 C18 -0.3(6) . . . . ?
C17 N1 C18 C19 -0.5(6) . . . . ?
C20 N2 C17 N1 -179.0(4) . . . . ?
C20 N2 C19 C18 178.7(5) . . . . ?
N1 C18 C19 N2 0.5(6) . . . . ?
C21 C22 C23 C24 156.5(12) . . . . ?
C21 C22 C23A C24A -157.3(11) . . . . ?
C16 N1 C18 C19 -179.5(5) . . . . ?
C19 N2 C17 N1 0.0(5) . . . . ?
C19 N2 C20 C21 -116.1(6) . . . . ?
C23 C22 C21 C20 164.8(10) . . . . ?
C25 C24 C23 C22 85(2) . . . . ?
C25A C24A C23A C22 -92.9(16) . . . . ?
C23A C22 C21 C20 -173.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_190305_c10mimnihfac3_0ma
_audit_block_doi                 10.5517/ccdc.csd.cc2475sc
_database_code_depnum_ccdc_archive 'CCDC 1973112'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H3 F18 Ni O6, C14 H27 N2'
_chemical_formula_sum            'C29 H30 F18 N2 Ni O6'
_chemical_formula_weight         903.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   105.18(2)
_cell_length_b                   14.433(3)
_cell_length_c                   20.460(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.531(11)
_cell_angle_gamma                90
_cell_volume                     30434(12)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.027
_cell_measurement_theta_min      2.451
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.8272.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             14592
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       130
_diffrn_reflns_limit_h_min       -130
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78186
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.515
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'D8 VENTUNE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17179
_reflns_number_total             30933
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.976
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2033
_refine_ls_number_reflns         30933
_refine_ls_number_restraints     478
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.060
_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)+(0.1731P)²+108.0291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.3297
_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
 C80-C79 = C81-C80 = C82-C81 = C83-C82 = C84-C83 = C84-C85 = C86-C85 = C86-C87
 = C88-C87
 1.53 with sigma of 0.02
 C79-C81
 2.53 with sigma of 0.02
 H10I-H10M
 2.1 with sigma of 0.001
 C80-C82
 2.53 with sigma of 0.02
 C81-C83
 2.53 with sigma of 0.02
 C82-C84
 2.53 with sigma of 0.02
 C83-C85
 2.53 with sigma of 0.02
 C84-C86
 2.53 with sigma of 0.02
 C85-C87
 2.53 with sigma of 0.02
 C86-C88
 2.53 with sigma of 0.02
 C65-C67
 2.53 with sigma of 0.02
 C66-C68
 2.53 with sigma of 0.02
 C67-C69
 2.53 with sigma of 0.02
 C68-C70
 2.53 with sigma of 0.02
 C69-C71
 2.53 with sigma of 0.02
 C71-C73
 2.53 with sigma of 0.02
 C65-C66
 1.53 with sigma of 0.02
 C66-C67
 1.53 with sigma of 0.02
 C67-C68
 1.53 with sigma of 0.02
 C68-C69
 1.53 with sigma of 0.02
 C69-C70
 1.53 with sigma of 0.02
 C70-C71
 1.53 with sigma of 0.02
 C71-C72
 1.53 with sigma of 0.02
 C72-C73
 1.53 with sigma of 0.02
 C108-C109
 1.53 with sigma of 0.02
 C109-C110
 1.53 with sigma of 0.02
 C110-C111
 1.53 with sigma of 0.02
 C111-C112
 1.53 with sigma of 0.02
 C112-C113
 1.53 with sigma of 0.02
 C113-C114
 1.53 with sigma of 0.02
 C114-C115
 1.53 with sigma of 0.02
 C115-C116
 1.53 with sigma of 0.02
 N8-C109
 2.53 with sigma of 0.02
 C108-C110
 2.53 with sigma of 0.02
 C110-C112
 2.53 with sigma of 0.02
 C109-C111
 2.53 with sigma of 0.02
 C111-C113
 2.53 with sigma of 0.02
 C112-C114
 2.53 with sigma of 0.02
 C113-C115
 2.53 with sigma of 0.02
 C114-C116
 2.53 with sigma of 0.02
 C93-C95
 2.53 with sigma of 0.02
 C94-C96
 2.53 with sigma of 0.02
 C95-C97
 2.53 with sigma of 0.02
 C96-C98
 2.53 with sigma of 0.02
 C94-C93 = C95-C94 = C96-C95 = C97-C96 = C98-C97
 1.53 with sigma of 0.02
 C79-C76 = C104_$1-C107_$1
 2.53 with sigma of 0.02
 C106-C107
 2.53 with sigma of 0.02
 N8-C108
 2.53 with sigma of 0.02
 N8-C107
 1.53 with sigma of 0.02
 C107-C108
 1.53 with sigma of 0.02
 N7-C106
 2.2 with sigma of 0.02
 N8-C105
 2.2 with sigma of 0.02
 C104-C106
 2.2 with sigma of 0.02
 C104-C105
 2.2 with sigma of 0.02
 C98-C99
 1.53 with sigma of 0.02
 C99-C100
 1.53 with sigma of 0.02
 C100-C101
 1.53 with sigma of 0.02
 C97-C99
 2.53 with sigma of 0.02
 C98-C100
 2.53 with sigma of 0.02
 C99-C101
 2.53 with sigma of 0.02
 C72-C74
 2.53 with sigma of 0.02
 C73-C74
 1.53 with sigma of 0.02
 C101-C102
 1.53 with sigma of 0.02
 C100-C102
 2.53 with sigma of 0.02
 F63-C51 \\sim F63A-C51
 with sigma of 0.02
 F62-C51 \\sim F62A-C51
 with sigma of 0.02
 C51-F61 \\sim C51-F61A
 with sigma of 0.02
 F63-F61 \\sim F61-F62
 with sigma of 0.02
 F62A-F61A \\sim F61A-F63A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N8 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113
\\sim C114 \\sim C115 \\sim C116: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C52 \\sim C51 \\sim F63 \\sim F62 \\sim F61 \\sim F62A \\sim F63A \\sim F61A:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C42 \\sim C41 \\sim F49 \\sim F51 \\sim F50: within 3.8A with sigma of 0.02 and
sigma for terminal atoms of 0.04
N7: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim
C73 \\sim C74: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100
\\sim C101 \\sim C102: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C91) = Uanis(C105)
Uanis(C92) = Uanis(C106)
Uanis(C89) = Uanis(C103)
4. Others
 Sof(F62A)=Sof(F63A)=Sof(F61A)=1-FVAR(1)
 Sof(F63)=Sof(F62)=Sof(F61)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C94(H94A,
 H94B), C95(H95A,H95B), C82(H82A,H82B), C96(H96A,H96B), C83(H83A,H83B),
 C97(H97A,H97B), C87(H87A,H87B), C65(H65A,H65B), C85(H85A,H85B), C66(H66A,H66B),
  C86(H86A,H86B), C84(H84A,H84B), C67(H67A,H67B), C109(H10H,H10I), C108(H10J,
 H10K), C98(H98A,H98B), C68(H68A,H68B), C110(H11A,H11B), C111(H11C,H11D),
 C69(H69A,H69B), C70(H70A,H70B), C72(H72A,H72B), C73(H73A,H73B), C71(H71A,H71B),
  C99(H99A,H99B), C113(H11E,H11F), C114(H11G,H11H), C112(H11L,H11M), C115(H11N,
 H11O), C107(H10L,H10M), C100(H10A,H10B), C101(H10F,H10G)
5.b Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C102(H10C,H10D,H10E)
5.c Aromatic/amide H refined with riding coordinates:
 C90(H90), C8(H8), C77(H77), C76(H76), C91(H91), C78(H78), C13(H13), C58(H58),
 C92(H92), C33(H33), C23(H23), C18(H18), C48(H48), C62(H62), C28(H28), C3(H3),
 C53(H53), C38(H38), C64(H64), C105(H105), C43(H43), C63(H63), C104(H104),
 C106(H106)
5.d Idealised Me refined as rotating group:
 C89(H89A,H89B,H89C), C75(H75A,H75B,H75C), C61(H61A,H61B,H61C), C88(H88A,H88B,
 H88C), C116(H11I,H11J,H11K), C103(H10N,H10O,H10P)
;
_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
Ni1 Ni 0.44455(2) -0.02433(5) 0.57900(3) 0.0422(2) Uani 1 1 d . . . . .
Ni2 Ni 0.40125(2) 0.48477(5) 1.00882(4) 0.0455(2) Uani 1 1 d . . . . .
Ni4 Ni 0.35079(2) 0.00877(6) 0.70935(4) 0.0482(2) Uani 1 1 d . . . . .
Ni3 Ni 0.30836(2) 0.47644(6) 0.70738(4) 0.0599(3) Uani 1 1 d . . . . .
O3 O 0.44642(4) -0.1345(3) 0.51888(18) 0.0455(9) Uani 1 1 d . . . . .
O2 O 0.46347(4) -0.0312(3) 0.62750(19) 0.0490(10) Uani 1 1 d . . . . .
O5 O 0.42591(4) -0.0083(3) 0.53243(19) 0.0475(9) Uani 1 1 d . . . . .
O1 O 0.44994(4) 0.0644(3) 0.51150(19) 0.0529(10) Uani 1 1 d . . . . .
O20 O 0.36953(4) 0.0244(3) 0.6997(2) 0.0548(11) Uani 1 1 d . . . . .
O12 O 0.38246(4) 0.4872(3) 0.9633(2) 0.0528(10) Uani 1 1 d . . . . .
O22 O 0.34560(4) 0.1124(3) 0.64314(19) 0.0502(10) Uani 1 1 d . . . . .
O8 O 0.39601(4) 0.3949(3) 1.07542(18) 0.0497(10) Uani 1 1 d . . . . .
O10 O 0.40514(4) 0.5757(3) 0.9401(2) 0.0559(11) Uani 1 1 d . . . . .
O4 O 0.43863(4) -0.1133(3) 0.64423(18) 0.0492(10) Uani 1 1 d . . . . .
O7 O 0.40403(4) 0.3756(3) 0.95005(19) 0.0553(11) Uani 1 1 d . . . . .
O11 O 0.39833(4) 0.5916(3) 1.0684(2) 0.0511(10) Uani 1 1 d . . . . .
F9 F 0.43520(5) -0.3525(3) 0.4624(2) 0.0852(14) Uani 1 1 d . . . . .
F15 F 0.40478(4) 0.0382(3) 0.4411(2) 0.0712(11) Uani 1 1 d . . . . .
O23 O 0.33191(4) -0.0075(3) 0.7198(2) 0.0528(10) Uani 1 1 d . . . . .
F13 F 0.39853(4) -0.0308(3) 0.5212(2) 0.0829(13) Uani 1 1 d . . . . .
O24 O 0.34802(5) -0.0837(3) 0.6331(2) 0.0564(11) Uani 1 1 d . . . . .
O21 O 0.35411(4) 0.1036(3) 0.7846(2) 0.0589(11) Uani 1 1 d . . . . .
F39 F 0.34607(5) 0.5413(3) 0.6324(2) 0.0922(14) Uani 1 1 d . . . . .
O6 O 0.44288(4) 0.0837(3) 0.6397(2) 0.0500(10) Uani 1 1 d . . . . .
O13 O 0.32686(5) 0.4881(3) 0.6950(2) 0.0621(12) Uani 1 1 d . . . . .
O9 O 0.42031(4) 0.4863(3) 1.0542(2) 0.0541(11) Uani 1 1 d . . . . .
O19 O 0.35579(5) -0.0951(3) 0.7751(2) 0.0600(11) Uani 1 1 d . . . . .
O18 O 0.31301(5) 0.3765(3) 0.7775(2) 0.0629(12) Uani 1 1 d . . . . .
F37 F 0.35442(5) 0.4746(4) 0.7246(3) 0.0932(15) Uani 1 1 d . . . . .
F59 F 0.39191(4) 0.0202(4) 0.6550(2) 0.0981(16) Uani 1 1 d . . . . .
F33 F 0.38107(6) 0.6682(3) 1.1692(2) 0.0963(16) Uani 1 1 d . . . . .
F14 F 0.39705(4) 0.1164(3) 0.5132(3) 0.0921(15) Uani 1 1 d . . . . .
O14 O 0.31127(5) 0.5752(3) 0.7781(2) 0.0654(12) Uani 1 1 d . . . . .
F68 F 0.31088(4) -0.0400(5) 0.7672(2) 0.1037(18) Uani 1 1 d . . . . .
O16 O 0.28946(5) 0.4648(4) 0.7169(3) 0.0769(15) Uani 1 1 d . . . . .
F17 F 0.42750(6) 0.2809(3) 0.6687(3) 0.1078(18) Uani 1 1 d . . . . .
F7 F 0.44107(6) -0.2378(4) 0.4088(2) 0.109(2) Uani 1 1 d . . . . .
O17 O 0.30491(5) 0.3764(4) 0.6358(2) 0.0791(16) Uani 1 1 d . . . . .
N6 N 0.33381(6) 0.0402(4) 0.4410(2) 0.0529(13) Uani 1 1 d . . . . .
F38 F 0.35491(5) 0.6228(4) 0.7167(3) 0.1076(18) Uani 1 1 d . . . . .
N4 N 0.41767(5) 0.4595(3) 0.7736(2) 0.0518(12) Uani 1 1 d . . . . .
F32 F 0.38126(6) 0.7751(3) 1.1004(3) 0.1084(18) Uani 1 1 d . . . . .
F21 F 0.39726(7) 0.2679(3) 0.8410(2) 0.115(2) Uani 1 1 d . . . . .
N5 N 0.35390(5) 0.0186(4) 0.4840(2) 0.0520(13) Uani 1 1 d . . . . .
F31 F 0.39890(5) 0.7228(4) 1.1550(3) 0.118(2) Uani 1 1 d . . . . .
F65 F 0.35057(6) 0.2385(4) 0.5511(2) 0.1109(19) Uani 1 1 d . . . . .
F36 F 0.36026(5) 0.5212(4) 0.8752(3) 0.1048(17) Uani 1 1 d . . . . .
F12 F 0.42212(7) -0.3143(4) 0.6655(3) 0.136(3) Uani 1 1 d . . . . .
F57 F 0.37398(7) -0.1707(4) 0.9055(2) 0.129(2) Uani 1 1 d . . . . .
O15 O 0.30363(5) 0.5763(4) 0.6378(3) 0.0830(16) Uani 1 1 d . . . . .
F8 F 0.45518(5) -0.3105(4) 0.4796(3) 0.116(2) Uani 1 1 d . . . . .
F18 F 0.44545(5) 0.2275(4) 0.7172(3) 0.124(2) Uani 1 1 d . . . . .
F35 F 0.35596(5) 0.4415(4) 0.9552(3) 0.1068(17) Uani 1 1 d . . . . .
F34 F 0.35184(5) 0.5881(4) 0.9483(3) 0.119(2) Uani 1 1 d . . . . .
F51 F 0.30536(6) 0.2628(4) 0.5313(2) 0.1085(18) Uani 1 1 d . U . . .
F60 F 0.39498(5) 0.0955(4) 0.7444(3) 0.1133(19) Uani 1 1 d . . . . .
N3 N 0.39765(6) 0.4884(4) 0.7785(3) 0.0590(14) Uani 1 1 d . . . . .
F58 F 0.40173(5) -0.0435(4) 0.7433(3) 0.115(2) Uani 1 1 d . . . . .
F10 F 0.42034(7) -0.1833(4) 0.7056(3) 0.132(2) Uani 1 1 d . . . . .
F24 F 0.37596(6) 0.3214(5) 1.1251(4) 0.131(2) Uani 1 1 d . . . . .
F25 F 0.44141(5) 0.5089(6) 1.1456(3) 0.138(3) Uani 1 1 d . . . . .
F42 F 0.30922(6) 0.7390(4) 0.8354(3) 0.123(2) Uani 1 1 d . . . . .
C7 C 0.44133(6) -0.2118(4) 0.5240(3) 0.0481(14) Uani 1 1 d . . . . .
C4 C 0.47180(6) 0.0275(5) 0.6199(3) 0.0520(15) Uani 1 1 d . . . . .
N1 N 0.43971(6) 0.0045(4) 0.8452(3) 0.0622(15) Uani 1 1 d . . . . .
C9 C 0.43452(6) -0.1917(4) 0.6296(3) 0.0503(14) Uani 1 1 d . . . . .
F22 F 0.39267(7) 0.2683(5) 1.1720(3) 0.129(2) Uani 1 1 d . . . . .
F16 F 0.42805(7) 0.1766(4) 0.7402(3) 0.127(2) Uani 1 1 d . . . . .
C90 C 0.34252(6) 0.0430(4) 0.4965(3) 0.0527(15) Uani 1 1 d . . . . .
H90 H 0.340913 0.059934 0.538990 0.063 Uiso 1 1 calc R . . . .
F23 F 0.38107(8) 0.1869(4) 1.0985(3) 0.152(3) Uani 1 1 d . . . . .
C2 C 0.46036(6) 0.1080(4) 0.5209(3) 0.0487(14) Uani 1 1 d . . . . .
F69 F 0.30317(6) -0.0141(6) 0.6666(3) 0.159(3) Uani 1 1 d . . . . .
F41 F 0.32887(7) 0.7672(4) 0.8436(4) 0.150(3) Uani 1 1 d . . . . .
F20 F 0.39459(10) 0.1535(4) 0.8973(3) 0.157(3) Uani 1 1 d . . . . .
C57 C 0.32459(6) -0.0660(5) 0.6898(3) 0.0529(15) Uani 1 1 d . . . . .
C24 C 0.41523(8) 0.6229(5) 0.9470(3) 0.0620(18) Uani 1 1 d . . . . .
F26 F 0.44945(6) 0.4870(7) 1.0615(3) 0.163(3) Uani 1 1 d . . . . .
F40 F 0.32241(9) 0.6664(4) 0.9020(3) 0.156(3) Uani 1 1 d . . . . .
C12 C 0.41826(6) 0.0505(4) 0.5468(3) 0.0468(14) Uani 1 1 d . . . . .
F63 F 0.36842(14) 0.2958(10) 0.8325(9) 0.117(4) Uani 0.585(9) 1 d D U P A 1
F55 F 0.35753(7) -0.2354(5) 0.8543(4) 0.148(3) Uani 1 1 d . . . . .
C29 C 0.37400(7) 0.5383(4) 0.9802(3) 0.0560(16) Uani 1 1 d . . . . .
C19 C 0.39233(7) 0.3133(5) 1.0608(3) 0.0558(16) Uani 1 1 d . . . . .
C8 C 0.43504(6) -0.2445(5) 0.5728(3) 0.0557(16) Uani 1 1 d . . . . .
H8 H 0.431033 -0.303747 0.567699 0.067 Uiso 1 1 calc R . . . .
F11 F 0.43711(7) -0.2541(5) 0.7365(3) 0.145(3) Uani 1 1 d . . . . .
C14 C 0.43258(7) 0.1282(4) 0.6378(3) 0.0544(16) Uani 1 1 d . . . . .
C17 C 0.39959(8) 0.2960(5) 0.9563(3) 0.0614(18) Uani 1 1 d . . . . .
C77 C 0.41176(8) 0.4969(5) 0.7136(3) 0.0665(19) Uani 1 1 d . . . . .
H77 H 0.415720 0.508079 0.676439 0.080 Uiso 1 1 calc R . . . .
F62 F 0.35838(15) 0.2093(8) 0.8939(4) 0.110(3) Uani 0.585(9) 1 d D U P A 1
C54 C 0.34696(7) 0.1971(5) 0.6571(3) 0.0602(17) Uani 1 1 d . . . . .
C76 C 0.40882(6) 0.4560(5) 0.8120(3) 0.0544(16) Uani 1 1 d D . . . .
H76 H 0.410309 0.433720 0.856600 0.065 Uiso 1 1 calc R . . . .
F64 F 0.33183(7) 0.2426(6) 0.5635(4) 0.157(3) Uani 1 1 d . . . . .
C47 C 0.36725(7) -0.1219(4) 0.7961(3) 0.0565(16) Uani 1 1 d . . . . .
C59 C 0.33818(7) -0.1337(4) 0.6178(3) 0.0557(16) Uani 1 1 d . . . . .
C11 C 0.40470(6) 0.0455(5) 0.5055(4) 0.0600(17) Uani 1 1 d . . . . .
C26 C 0.38730(7) 0.6999(5) 1.1244(4) 0.0603(17) Uani 1 1 d . . . . .
C91 C 0.35223(11) -0.0024(6) 0.4181(4) 0.0865(19) Uani 1 1 d . . . . .
H91 H 0.358789 -0.022277 0.395403 0.104 Uiso 1 1 calc R . . . .
C27 C 0.38750(7) 0.6253(4) 1.0700(3) 0.0522(15) Uani 1 1 d . . . . .
C34 C 0.32116(7) 0.6255(5) 0.7900(3) 0.0583(16) Uani 1 1 d . . . . .
C78 C 0.39947(8) 0.5148(5) 0.7166(3) 0.0657(19) Uani 1 1 d . . . . .
H78 H 0.393100 0.541147 0.682106 0.079 Uiso 1 1 calc R . . . .
F67 F 0.30529(6) -0.1473(5) 0.7012(4) 0.150(3) Uani 1 1 d . . . . .
C13 C 0.42088(6) 0.1189(5) 0.5956(3) 0.0605(17) Uani 1 1 d . . . . .
H13 H 0.414162 0.161168 0.599705 0.073 Uiso 1 1 calc R . . . .
C32 C 0.33437(7) 0.5519(5) 0.7188(3) 0.0591(16) Uani 1 1 d . . . . .
F56 F 0.37547(10) -0.2676(4) 0.8335(4) 0.173(4) Uani 1 1 d . . . . .
C58 C 0.32679(7) -0.1308(5) 0.6422(3) 0.0603(17) Uani 1 1 d . . . . .
H58 H 0.320174 -0.174600 0.625840 0.072 Uiso 1 1 calc R . . . .
C49 C 0.37890(6) -0.0198(5) 0.7329(3) 0.0543(15) Uani 1 1 d . . . . .
C93 C 0.31999(6) 0.0636(5) 0.4339(3) 0.0640(17) Uani 1 1 d D U . . .
H93A H 0.316123 0.070352 0.385922 0.077 Uiso 1 1 calc R . . . .
H93B H 0.319268 0.124188 0.455556 0.077 Uiso 1 1 calc R . . . .
F66 F 0.34601(13) 0.3456(4) 0.6067(3) 0.226(6) Uani 1 1 d . . . . .
C79 C 0.43123(6) 0.4320(5) 0.7924(3) 0.0612(17) Uani 1 1 d D . . . .
H79A H 0.434552 0.417938 0.751537 0.073 Uiso 1 1 calc R . . . .
H79B H 0.431816 0.374528 0.819325 0.073 Uiso 1 1 calc R . . . .
C1 C 0.46096(8) 0.1830(5) 0.4712(4) 0.0683(19) Uani 1 1 d . . . . .
C92 C 0.33962(11) 0.0099(7) 0.3910(5) 0.101(2) Uani 1 1 d . . . . .
H92 H 0.335546 -0.000354 0.345798 0.121 Uiso 1 1 calc R . . . .
C56 C 0.31095(7) -0.0661(6) 0.7077(4) 0.0672(19) Uani 1 1 d . . . . .
C6 C 0.44313(9) -0.2803(5) 0.4680(4) 0.072(2) Uani 1 1 d . . . . .
F27 F 0.44788(7) 0.6184(6) 1.0958(4) 0.169(3) Uani 1 1 d . . . . .
F1 F 0.45693(12) 0.1631(6) 0.4130(3) 0.233(6) Uani 1 1 d . . . . .
C52 C 0.35448(9) 0.1873(6) 0.7772(4) 0.087(2) Uani 1 1 d . U . . .
F6 F 0.48418(6) -0.0313(7) 0.7185(4) 0.176(4) Uani 1 1 d . . . . .
C44 C 0.31318(8) 0.2920(6) 0.7659(4) 0.075(2) Uani 1 1 d . . . . .
C33 C 0.33234(7) 0.6203(5) 0.7638(3) 0.0598(17) Uani 1 1 d . . . . .
H33 H 0.338917 0.665447 0.777222 0.072 Uiso 1 1 calc R . . . .
C10 C 0.42830(9) -0.2380(6) 0.6834(4) 0.072(2) Uani 1 1 d . . . . .
C23 C 0.42648(8) 0.6141(5) 0.9935(4) 0.0697(19) Uani 1 1 d . . . . .
H23 H 0.433363 0.656303 0.992298 0.084 Uiso 1 1 calc R . . . .
C31 C 0.34769(8) 0.5489(6) 0.6987(4) 0.073(2) Uani 1 1 d . . . . .
C18 C 0.39379(8) 0.2623(5) 1.0061(3) 0.0654(19) Uani 1 1 d . . . . .
H18 H 0.390622 0.200510 1.002437 0.078 Uiso 1 1 calc R . . . .
C48 C 0.37869(7) -0.0896(5) 0.7792(3) 0.0631(18) Uani 1 1 d . . . . .
H48 H 0.386681 -0.116704 0.800329 0.076 Uiso 1 1 calc R . . . .
F28 F 0.40666(12) 0.7579(6) 0.8978(5) 0.229(6) Uani 1 1 d . . . . .
C20 C 0.38534(9) 0.2679(6) 1.1123(4) 0.075(2) Uani 1 1 d . . . . .
C62 C 0.44991(7) 0.0455(5) 0.8800(3) 0.0631(18) Uani 1 1 d . . . . .
H62 H 0.450490 0.071007 0.923251 0.076 Uiso 1 1 calc R . . . .
C46 C 0.36841(9) -0.1984(5) 0.8473(4) 0.072(2) Uani 1 1 d . . . . .
C25 C 0.41465(10) 0.6999(5) 0.8944(5) 0.077(2) Uani 1 1 d . . . . .
C80 C 0.43960(7) 0.5046(5) 0.8315(4) 0.0642(18) Uani 1 1 d D . . . .
H80A H 0.436636 0.516145 0.873742 0.077 Uiso 1 1 calc R . . . .
H80B H 0.438702 0.563106 0.805729 0.077 Uiso 1 1 calc R . . . .
F72 F 0.34012(13) -0.1680(4) 0.5096(3) 0.222(6) Uani 1 1 d . . . . .
C28 C 0.37549(7) 0.6052(5) 1.0297(4) 0.0652(19) Uani 1 1 d . . . . .
H28 H 0.368067 0.638564 1.036430 0.078 Uiso 1 1 calc R . . . .
C81 C 0.45397(7) 0.4755(5) 0.8473(4) 0.074(2) Uani 1 1 d D . . . .
H81A H 0.454793 0.414928 0.870435 0.089 Uiso 1 1 calc R . . . .
H81B H 0.457096 0.468043 0.805079 0.089 Uiso 1 1 calc R . . . .
C3 C 0.47114(6) 0.0951(5) 0.5706(3) 0.0622(18) Uani 1 1 d . . . . .
H3 H 0.478464 0.133933 0.571306 0.075 Uiso 1 1 calc R . . . .
C22 C 0.42823(7) 0.5457(5) 1.0425(4) 0.0620(18) Uani 1 1 d . . . . .
F45 F 0.28301(9) 0.6715(5) 0.5140(3) 0.187(4) Uani 1 1 d . . . . .
C35 C 0.32069(9) 0.7001(6) 0.8432(5) 0.076(2) Uani 1 1 d . . . . .
C5 C 0.48440(7) 0.0199(7) 0.6713(4) 0.080(3) Uani 1 1 d . . . . .
F29 F 0.41218(12) 0.6713(4) 0.8363(3) 0.199(5) Uani 1 1 d . . . . .
F3 F 0.47134(8) 0.2252(7) 0.4748(4) 0.221(6) Uani 1 1 d . . . . .
C21 C 0.44149(8) 0.5375(7) 1.0866(4) 0.081(2) Uani 1 1 d . . . . .
N2 N 0.45926(8) 0.0460(7) 0.8459(4) 0.104(3) Uani 1 1 d . . . . .
F48 F 0.26693(7) 0.4539(8) 0.7541(5) 0.187(4) Uani 1 1 d . . . . .
C15 C 0.43366(8) 0.2042(6) 0.6914(4) 0.072(2) Uani 1 1 d . . . . .
C42 C 0.30620(12) 0.2917(8) 0.6474(5) 0.111(3) Uani 1 1 d . U . . .
F49 F 0.29084(10) 0.2100(9) 0.5767(4) 0.244(5) Uani 1 1 d . U . . .
C94 C 0.31231(7) -0.0069(5) 0.4637(4) 0.0673(17) Uani 1 1 d D U . . .
H94A H 0.315489 -0.009004 0.512604 0.081 Uiso 1 1 calc R . . . .
H94B H 0.313651 -0.068860 0.445475 0.081 Uiso 1 1 calc R . . . .
C37 C 0.29227(8) 0.6065(6) 0.6178(4) 0.077(2) Uani 1 1 d . . . . .
C16 C 0.40125(11) 0.2295(6) 0.8996(4) 0.090(3) Uani 1 1 d . . . . .
F71 F 0.34802(9) -0.2582(6) 0.5782(4) 0.195(5) Uani 1 1 d . . . . .
C89 C 0.36616(10) 0.0137(7) 0.5326(5) 0.102(2) Uani 1 1 d . . . . .
H89A H 0.364381 0.012437 0.577813 0.153 Uiso 1 1 calc GR . . . .
H89B H 0.371459 0.068100 0.527602 0.153 Uiso 1 1 calc GR . . . .
H89C H 0.370839 -0.042650 0.524873 0.153 Uiso 1 1 calc GR . . . .
C50 C 0.39197(7) 0.0128(6) 0.7193(4) 0.0648(18) Uani 1 1 d . . . . .
F44 F 0.28782(11) 0.7620(6) 0.5903(4) 0.189(4) Uani 1 1 d . . . . .
C60 C 0.33927(9) -0.2043(5) 0.5638(4) 0.073(2) Uani 1 1 d . . . . .
N7 N 0.31269(9) -0.5076(6) 0.9771(5) 0.118(3) Uani 1 1 d D U . . .
C75 C 0.38553(8) 0.4966(6) 0.8035(4) 0.077(2) Uani 1 1 d . . . . .
H75A H 0.379382 0.449217 0.782476 0.115 Uiso 1 1 calc GR . . . .
H75B H 0.381771 0.558220 0.792698 0.115 Uiso 1 1 calc GR . . . .
H75C H 0.387357 0.487918 0.851980 0.115 Uiso 1 1 calc GR . . . .
C95 C 0.29789(7) 0.0157(6) 0.4489(4) 0.080(2) Uani 1 1 d D U . . .
H95A H 0.296779 0.081478 0.460148 0.096 Uiso 1 1 calc R . . . .
H95B H 0.294531 0.008239 0.400418 0.096 Uiso 1 1 calc R . . . .
F43 F 0.30221(8) 0.7090(6) 0.5524(5) 0.190(4) Uani 1 1 d . . . . .
F19 F 0.41303(9) 0.2097(8) 0.9019(5) 0.238(6) Uani 1 1 d . . . . .
F5 F 0.49395(6) 0.0006(11) 0.6504(4) 0.246(7) Uani 1 1 d . . . . .
F70 F 0.32953(9) -0.2569(7) 0.5486(5) 0.228(6) Uani 1 1 d . . . . .
C53 C 0.35113(10) 0.2371(5) 0.7182(4) 0.093(3) Uani 1 1 d . . . . .
H53 H 0.351781 0.302746 0.720466 0.112 Uiso 1 1 calc R . . . .
C55 C 0.34420(11) 0.2592(6) 0.5965(5) 0.091(3) Uani 1 1 d . . . . .
F54 F 0.32384(13) 0.2724(7) 0.8755(4) 0.208(5) Uani 1 1 d . . . . .
C30 C 0.36053(8) 0.5230(6) 0.9390(5) 0.080(2) Uani 1 1 d . . . . .
C38 C 0.28094(8) 0.5769(7) 0.6356(5) 0.090(3) Uani 1 1 d . . . . .
H38 H 0.273018 0.604525 0.613972 0.108 Uiso 1 1 calc R . . . .
F50 F 0.30892(13) 0.1462(6) 0.5918(4) 0.210(4) Uani 1 1 d . U . . .
C39 C 0.28046(8) 0.5103(7) 0.6826(5) 0.083(2) Uani 1 1 d . . . . .
F46 F 0.25827(7) 0.5502(7) 0.6839(5) 0.194(4) Uani 1 1 d . . . . .
C64 C 0.44261(11) -0.0225(6) 0.7856(4) 0.088(3) Uani 1 1 d . . . . .
H64 H 0.436885 -0.052502 0.750033 0.106 Uiso 1 1 calc R . . . .
F52 F 0.30683(11) 0.2266(8) 0.8562(5) 0.216(5) Uani 1 1 d . . . . .
C61 C 0.42729(9) -0.0087(7) 0.8668(5) 0.096(3) Uani 1 1 d . . . . .
H61A H 0.428552 0.001595 0.915031 0.144 Uiso 1 1 calc GR . . . .
H61B H 0.424172 -0.072031 0.856367 0.144 Uiso 1 1 calc GR . . . .
H61C H 0.420891 0.035498 0.843464 0.144 Uiso 1 1 calc GR . . . .
F4 F 0.48763(12) 0.0954(6) 0.6982(6) 0.273(8) Uani 1 1 d . . . . .
F2 F 0.45459(14) 0.2514(7) 0.4811(7) 0.253(7) Uani 1 1 d . . . . .
C36 C 0.29139(11) 0.6837(7) 0.5669(5) 0.098(3) Uani 1 1 d . . . . .
F53 F 0.32147(16) 0.1572(6) 0.8209(4) 0.284(8) Uani 1 1 d . . . . .
F30 F 0.42509(10) 0.7443(8) 0.8967(6) 0.257(7) Uani 1 1 d . . . . .
C51 C 0.35927(13) 0.2448(8) 0.8370(5) 0.112(3) Uani 1 1 d D U . . .
C105 C 0.30917(10) -0.5396(6) 0.9145(4) 0.0865(19) Uani 1 1 d D . . . .
H105 H 0.314723 -0.573837 0.892076 0.104 Uiso 1 1 calc R . . . .
C82 C 0.46224(8) 0.5455(7) 0.8903(5) 0.104(3) Uani 1 1 d D . . . .
H82A H 0.457900 0.563426 0.927077 0.125 Uiso 1 1 calc R . . . .
H82B H 0.462863 0.601666 0.863286 0.125 Uiso 1 1 calc R . . . .
C43 C 0.31008(12) 0.2486(7) 0.7060(5) 0.112(4) Uani 1 1 d . . . . .
H43 H 0.310704 0.182942 0.705510 0.134 Uiso 1 1 calc R . . . .
C41 C 0.30199(18) 0.2349(10) 0.5841(6) 0.151(4) Uani 1 1 d . U . . .
C45 C 0.3166(2) 0.2319(8) 0.8276(6) 0.136(5) Uani 1 1 d . . . . .
N8 N 0.29246(10) -0.4844(9) 0.9318(5) 0.161(4) Uani 1 1 d D U . . .
F61 F 0.34881(12) 0.3216(8) 0.8375(5) 0.130(3) Uani 0.585(9) 1 d D U P A 1
C63 C 0.45455(12) 0.0002(8) 0.7864(4) 0.106(4) Uani 1 1 d . . . . .
H63 H 0.459252 -0.012331 0.752344 0.127 Uiso 1 1 calc R . . . .
F47 F 0.26226(9) 0.4141(9) 0.6552(7) 0.237(6) Uani 1 1 d . . . . .
C40 C 0.26712(11) 0.4807(12) 0.6964(8) 0.134(5) Uani 1 1 d . . . . .
C96 C 0.28980(9) -0.0433(9) 0.4860(6) 0.127(3) Uani 1 1 d D U . . .
H96A H 0.293291 -0.037519 0.534492 0.152 Uiso 1 1 calc R . . . .
H96B H 0.290615 -0.108950 0.473558 0.152 Uiso 1 1 calc R . . . .
C104 C 0.30076(12) -0.4710(8) 0.9921(4) 0.122(4) Uani 1 1 d D . . . .
H104 H 0.299132 -0.445104 1.032273 0.146 Uiso 1 1 calc R . . . .
C83 C 0.47604(10) 0.5118(11) 0.9203(7) 0.156(6) Uani 1 1 d D . . . .
H83A H 0.481013 0.564099 0.944239 0.187 Uiso 1 1 calc R . . . .
H83B H 0.475481 0.462905 0.953581 0.187 Uiso 1 1 calc R . . . .
C97 C 0.27557(10) -0.0171(12) 0.4720(7) 0.168(4) Uani 1 1 d D U . . .
H97A H 0.271529 -0.037414 0.426376 0.201 Uiso 1 1 calc R . . . .
H97B H 0.274794 0.051124 0.473802 0.201 Uiso 1 1 calc R . . . .
C87 C 0.51719(11) 0.3748(12) 0.8702(8) 0.173(6) Uani 1 1 d D . . . .
H87A H 0.517227 0.324093 0.902766 0.207 Uiso 1 1 calc R . . . .
H87B H 0.522821 0.424931 0.892950 0.207 Uiso 1 1 calc R . . . .
C65 C 0.47203(14) 0.1029(16) 0.8641(8) 0.222(6) Uani 1 1 d D U . . .
H65A H 0.477723 0.087275 0.832548 0.267 Uiso 1 1 calc R . . . .
H65B H 0.469971 0.169759 0.859429 0.267 Uiso 1 1 calc R . . . .
C85 C 0.49737(10) 0.4455(12) 0.9050(8) 0.181(7) Uani 1 1 d D . . . .
H85A H 0.502198 0.499086 0.927899 0.217 Uiso 1 1 calc R . . . .
H85B H 0.497159 0.396099 0.938334 0.217 Uiso 1 1 calc R . . . .
C66 C 0.47890(16) 0.0841(14) 0.9321(8) 0.232(5) Uani 1 1 d D U . . .
H66A H 0.482282 0.019894 0.934009 0.278 Uiso 1 1 calc R . . . .
H66B H 0.472614 0.087492 0.962116 0.278 Uiso 1 1 calc R . . . .
C86 C 0.50390(11) 0.4106(12) 0.8505(7) 0.173(6) Uani 1 1 d D . . . .
H86A H 0.498434 0.360653 0.826347 0.208 Uiso 1 1 calc R . . . .
H86B H 0.504011 0.461805 0.818441 0.208 Uiso 1 1 calc R . . . .
C84 C 0.48315(11) 0.4753(12) 0.8716(8) 0.175(6) Uani 1 1 d D . . . .
H84A H 0.483523 0.523104 0.837400 0.210 Uiso 1 1 calc R . . . .
H84B H 0.478458 0.421002 0.849021 0.210 Uiso 1 1 calc R . . . .
C67 C 0.49059(15) 0.1521(15) 0.9594(8) 0.234(5) Uani 1 1 d D U . . .
H67A H 0.498824 0.117242 0.972192 0.280 Uiso 1 1 calc R . . . .
H67B H 0.491573 0.198664 0.925206 0.280 Uiso 1 1 calc R . . . .
C109 C 0.28092(14) -0.3458(11) 0.8572(9) 0.239(5) Uani 1 1 d D U . . .
H10H H 0.285986 -0.362654 0.823099 0.287 Uiso 1 1 calc R . . . .
H10I H 0.286970 -0.331317 0.899603 0.287 Uiso 1 1 calc DR . . . .
C106 C 0.29789(11) -0.5192(7) 0.8896(4) 0.101(2) Uani 1 1 d D . . . .
H106 H 0.293907 -0.528935 0.844148 0.121 Uiso 1 1 calc R . . . .
C88 C 0.52297(13) 0.3389(13) 0.8130(8) 0.194(8) Uani 1 1 d D . . . .
H88A H 0.516497 0.301646 0.783143 0.291 Uiso 1 1 calc GR . . . .
H88B H 0.530572 0.300525 0.830634 0.291 Uiso 1 1 calc GR . . . .
H88C H 0.525596 0.391293 0.788242 0.291 Uiso 1 1 calc GR . . . .
C108 C 0.27164(15) -0.4228(12) 0.8667(10) 0.249(5) Uani 1 1 d D U . . .
H10J H 0.262941 -0.398563 0.869196 0.299 Uiso 1 1 calc R . . . .
H10K H 0.270808 -0.469870 0.830890 0.299 Uiso 1 1 calc R . . . .
C98 C 0.26815(13) -0.0605(15) 0.5217(9) 0.224(5) Uani 1 1 d D U . . .
H98A H 0.268446 -0.128801 0.517829 0.268 Uiso 1 1 calc R . . . .
H98B H 0.272537 -0.043587 0.567564 0.268 Uiso 1 1 calc R . . . .
C68 C 0.48701(18) 0.1978(15) 1.0192(10) 0.250(6) Uani 1 1 d D U . . .
H68A H 0.479927 0.242146 1.002429 0.300 Uiso 1 1 calc R . . . .
H68B H 0.483286 0.149196 1.043967 0.300 Uiso 1 1 calc R . . . .
C110 C 0.27156(17) -0.2610(11) 0.8332(11) 0.241(5) Uani 1 1 d D U . . .
H11A H 0.263025 -0.284836 0.809826 0.289 Uiso 1 1 calc R . . . .
H11B H 0.270184 -0.225554 0.872618 0.289 Uiso 1 1 calc R . . . .
C111 C 0.27690(18) -0.1984(11) 0.7879(11) 0.245(5) Uani 1 1 d D U . . .
H11C H 0.277790 -0.233481 0.747430 0.294 Uiso 1 1 calc R . . . .
H11D H 0.285681 -0.178314 0.810402 0.294 Uiso 1 1 calc R . . . .
C69 C 0.49651(18) 0.2463(17) 1.0666(10) 0.281(6) Uani 1 1 d D U . . .
H69A H 0.502726 0.277216 1.043286 0.337 Uiso 1 1 calc R . . . .
H69B H 0.501402 0.201614 1.098883 0.337 Uiso 1 1 calc R . . . .
C70 C 0.4901(2) 0.3192(14) 1.1044(11) 0.296(7) Uani 1 1 d D U . . .
H70A H 0.496929 0.356435 1.132855 0.355 Uiso 1 1 calc R . . . .
H70B H 0.484820 0.361559 1.071654 0.355 Uiso 1 1 calc R . . . .
C72 C 0.4745(3) 0.3441(15) 1.1850(12) 0.309(7) Uani 1 1 d D U . . .
H72A H 0.480854 0.387410 1.211063 0.371 Uiso 1 1 calc R . . . .
H72B H 0.468265 0.381211 1.152604 0.371 Uiso 1 1 calc R . . . .
C73 C 0.4673(2) 0.296(2) 1.2312(12) 0.305(8) Uani 1 1 d D U . . .
H73A H 0.462598 0.342925 1.252414 0.366 Uiso 1 1 calc R . . . .
H73B H 0.460774 0.254290 1.204684 0.366 Uiso 1 1 calc R . . . .
C71 C 0.4816(2) 0.2777(18) 1.1470(12) 0.299(7) Uani 1 1 d D U . . .
H71A H 0.486991 0.236201 1.179825 0.359 Uiso 1 1 calc R . . . .
H71B H 0.475019 0.238531 1.118215 0.359 Uiso 1 1 calc R . . . .
C99 C 0.25448(15) -0.0306(15) 0.5110(11) 0.258(6) Uani 1 1 d D U . . .
H99A H 0.250528 -0.035180 0.462927 0.310 Uiso 1 1 calc R . . . .
H99B H 0.254094 0.035025 0.524500 0.310 Uiso 1 1 calc R . . . .
C113 C 0.27585(16) -0.0321(10) 0.7509(12) 0.230(5) Uani 1 1 d D U . . .
H11E H 0.280196 -0.049885 0.714122 0.276 Uiso 1 1 calc R . . . .
H11F H 0.282757 -0.018923 0.790335 0.276 Uiso 1 1 calc R . . . .
C114 C 0.26867(16) 0.0564(11) 0.7314(12) 0.238(6) Uani 1 1 d D U . . .
H11G H 0.263729 0.050967 0.684962 0.286 Uiso 1 1 calc R . . . .
H11H H 0.262372 0.066699 0.760715 0.286 Uiso 1 1 calc R . . . .
C116 C 0.2716(2) 0.2245(13) 0.7106(14) 0.311(10) Uani 1 1 d D U . . .
H11I H 0.267460 0.216925 0.663637 0.466 Uiso 1 1 calc GR . . . .
H11J H 0.278301 0.272741 0.714599 0.466 Uiso 1 1 calc GR . . . .
H11K H 0.265107 0.242604 0.736379 0.466 Uiso 1 1 calc GR . . . .
C112 C 0.26857(17) -0.1125(11) 0.7667(12) 0.244(5) Uani 1 1 d D U . . .
H11L H 0.261847 -0.128265 0.727067 0.293 Uiso 1 1 calc R . . . .
H11M H 0.264062 -0.095593 0.803127 0.293 Uiso 1 1 calc R . . . .
C115 C 0.27758(18) 0.1376(12) 0.7363(13) 0.261(7) Uani 1 1 d D U . . .
H11N H 0.281712 0.146517 0.783744 0.314 Uiso 1 1 calc R . . . .
H11O H 0.284556 0.122707 0.711850 0.314 Uiso 1 1 calc R . . . .
C74 C 0.4757(3) 0.2404(17) 1.2848(12) 0.310(10) Uani 1 1 d D U . . .
H74A H 0.470277 0.211217 1.312768 0.465 Uiso 1 1 calc R . . . .
H74B H 0.480228 0.192439 1.264426 0.465 Uiso 1 1 calc R . . . .
H74C H 0.482054 0.281228 1.312238 0.465 Uiso 1 1 calc R . . . .
C107 C 0.27822(11) -0.4577(13) 0.9285(7) 0.224(5) Uani 1 1 d D U . . .
H10L H 0.273508 -0.513062 0.939562 0.269 Uiso 1 1 calc R . . . .
H10M H 0.277881 -0.410484 0.963189 0.269 Uiso 1 1 calc DR . . . .
C100 C 0.24662(17) -0.0910(16) 0.5516(12) 0.290(7) Uani 1 1 d D U . . .
H10A H 0.243931 -0.050765 0.585615 0.348 Uiso 1 1 calc R . . . .
H10B H 0.238610 -0.111474 0.520907 0.348 Uiso 1 1 calc R . . . .
C102 C 0.2427(2) -0.2275(17) 0.6213(12) 0.317(10) Uani 1 1 d D U . . .
H10C H 0.246648 -0.282940 0.644516 0.476 Uiso 1 1 calc R . . . .
H10D H 0.239879 -0.185707 0.653397 0.476 Uiso 1 1 calc R . . . .
H10E H 0.235175 -0.245505 0.587106 0.476 Uiso 1 1 calc R . . . .
C101 C 0.2531(2) -0.1757(16) 0.5867(13) 0.302(7) Uani 1 1 d D U . . .
H10F H 0.260754 -0.157386 0.620793 0.362 Uiso 1 1 calc R . . . .
H10G H 0.256032 -0.217418 0.554243 0.362 Uiso 1 1 calc R . . . .
F62A F 0.36903(15) 0.1890(10) 0.8794(7) 0.126(4) Uani 0.415(9) 1 d D U P A 2
F63A F 0.3651(2) 0.3154(13) 0.8427(12) 0.113(4) Uani 0.415(9) 1 d D U P A 2
F61A F 0.35039(18) 0.2404(13) 0.8808(8) 0.119(4) Uani 0.415(9) 1 d D U P A 2
C103 C 0.32458(10) -0.5058(7) 1.0247(5) 0.102(2) Uani 1 1 d . . . B 2
H10N H 0.323934 -0.547076 1.061969 0.153 Uiso 1 1 calc GR . . B 2
H10O H 0.326331 -0.442498 1.041416 0.153 Uiso 1 1 calc GR . . B 2
H10P H 0.331653 -0.526650 1.003583 0.153 Uiso 1 1 calc GR . . B 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
Ni1 O3 2.043(4) . ?
Ni1 O2 2.040(4) . ?
Ni1 O5 2.015(4) . ?
Ni1 O1 2.045(4) . ?
Ni1 O4 2.038(4) . ?
Ni1 O6 2.023(4) . ?
Ni2 O12 2.010(4) . ?
Ni2 O8 2.036(4) . ?
Ni2 O10 2.025(4) . ?
Ni2 O7 2.038(4) . ?
Ni2 O11 2.027(4) . ?
Ni2 O9 2.034(4) . ?
Ni4 O20 2.032(4) . ?
Ni4 O22 2.019(4) . ?
Ni4 O23 2.053(4) . ?
Ni4 O24 2.029(4) . ?
Ni4 O21 2.037(4) . ?
Ni4 O19 2.013(5) . ?
Ni3 O13 2.020(5) . ?
Ni3 O18 2.024(5) . ?
Ni3 O14 2.011(5) . ?
Ni3 O16 2.043(5) . ?
Ni3 O17 2.037(5) . ?
Ni3 O15 2.017(6) . ?
O3 C7 1.251(7) . ?
O2 C4 1.251(7) . ?
O5 C12 1.244(7) . ?
O1 C2 1.245(7) . ?
O20 C49 1.254(8) . ?
O12 C29 1.256(7) . ?
O22 C54 1.256(8) . ?
O8 C19 1.256(7) . ?
O10 C24 1.244(8) . ?
O4 C9 1.227(7) . ?
O7 C17 1.257(8) . ?
O11 C27 1.245(7) . ?
F9 C6 1.325(8) . ?
F15 C11 1.323(8) . ?
O23 C57 1.223(8) . ?
F13 C11 1.349(8) . ?
O24 C59 1.250(8) . ?
O21 C52 1.220(10) . ?
F39 C31 1.337(9) . ?
O6 C14 1.253(8) . ?
O13 C32 1.248(8) . ?
O9 C22 1.251(8) . ?
O19 C47 1.257(8) . ?
O18 C44 1.242(9) . ?
F37 C31 1.335(10) . ?
F59 C50 1.317(8) . ?
F33 C26 1.310(8) . ?
F14 C11 1.332(8) . ?
O14 C34 1.252(8) . ?
F68 C56 1.276(8) . ?
O16 C39 1.247(10) . ?
F17 C15 1.319(9) . ?
F7 C6 1.335(9) . ?
O17 C42 1.248(12) . ?
N6 C90 1.310(8) . ?
N6 C93 1.472(8) . ?
N6 C92 1.363(11) . ?
F38 C31 1.318(9) . ?
N4 C77 1.372(8) . ?
N4 C76 1.335(8) . ?
N4 C79 1.456(8) . ?
F32 C26 1.304(8) . ?
F21 C16 1.312(10) . ?
N5 C90 1.320(8) . ?
N5 C91 1.359(9) . ?
N5 C89 1.463(11) . ?
F31 C26 1.298(8) . ?
F65 C55 1.284(10) . ?
F36 C30 1.302(10) . ?
F12 C10 1.294(9) . ?
F57 C46 1.280(9) . ?
O15 C37 1.261(9) . ?
F8 C6 1.316(10) . ?
F18 C15 1.291(9) . ?
F35 C30 1.338(11) . ?
F34 C30 1.349(9) . ?
F51 C41 1.267(13) . ?
F60 C50 1.313(9) . ?
N3 C76 1.321(8) . ?
N3 C78 1.372(8) . ?
N3 C75 1.470(9) . ?
F58 C50 1.325(9) . ?
F10 C10 1.297(9) . ?
F24 C20 1.319(10) . ?
F25 C21 1.276(10) . ?
F42 C35 1.310(9) . ?
C7 C8 1.387(8) . ?
C7 C6 1.554(9) . ?
C4 C3 1.395(9) . ?
C4 C5 1.522(9) . ?
N1 C62 1.305(9) . ?
N1 C64 1.372(9) . ?
N1 C61 1.473(10) . ?
C9 C8 1.399(8) . ?
C9 C10 1.542(9) . ?
F22 C20 1.309(10) . ?
F16 C15 1.320(10) . ?
C90 H90 0.9500 . ?
F23 C20 1.265(9) . ?
C2 C1 1.495(9) . ?
C2 C3 1.375(9) . ?
F69 C56 1.290(9) . ?
F41 C35 1.294(10) . ?
F20 C16 1.297(12) . ?
C57 C58 1.402(9) . ?
C57 C56 1.550(9) . ?
C24 C23 1.368(11) . ?
C24 C25 1.541(10) . ?
F26 C21 1.292(10) . ?
F40 C35 1.276(10) . ?
C12 C11 1.506(9) . ?
C12 C13 1.393(8) . ?
F63 C51 1.229(13) . ?
F55 C46 1.296(10) . ?
C29 C28 1.386(9) . ?
C29 C30 1.512(10) . ?
C19 C18 1.373(9) . ?
C19 C20 1.546(10) . ?
C8 H8 0.9500 . ?
F11 C10 1.299(10) . ?
C14 C13 1.361(9) . ?
C14 C15 1.539(9) . ?
C17 C18 1.376(10) . ?
C17 C16 1.543(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.332(11) . ?
F62 C51 1.291(13) . ?
C54 C53 1.369(10) . ?
C54 C55 1.510(11) . ?
C76 H76 0.9500 . ?
F64 C55 1.362(12) . ?
C47 C48 1.397(10) . ?
C47 C46 1.511(10) . ?
C59 C58 1.388(10) . ?
C59 C60 1.522(10) . ?
C26 C27 1.551(8) . ?
C91 H91 0.9500 . ?
C91 C92 1.344(14) . ?
C27 C28 1.394(9) . ?
C34 C33 1.388(9) . ?
C34 C35 1.540(10) . ?
C78 H78 0.9500 . ?
F67 C56 1.310(10) . ?
C13 H13 0.9500 . ?
C32 C33 1.396(9) . ?
C32 C31 1.537(10) . ?
F56 C46 1.308(10) . ?
C58 H58 0.9500 . ?
C49 C48 1.385(9) . ?
C49 C50 1.530(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.502(9) . ?
F66 C55 1.273(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.494(9) . ?
C1 F1 1.215(9) . ?
C1 F3 1.239(9) . ?
C1 F2 1.233(11) . ?
C92 H92 0.9500 . ?
F27 C21 1.342(11) . ?
C52 C53 1.388(12) . ?
C52 C51 1.481(11) . ?
F6 C5 1.220(10) . ?
C44 C43 1.358(11) . ?
C44 C45 1.515(13) . ?
C33 H33 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.394(10) . ?
C18 H18 0.9500 . ?
C48 H48 0.9500 . ?
F28 C25 1.198(10) . ?
C62 H62 0.9500 . ?
C62 N2 1.315(9) . ?
C25 F29 1.235(10) . ?
C25 F30 1.264(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.539(9) . ?
F72 C60 1.247(9) . ?
C28 H28 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.498(10) . ?
C3 H3 0.9500 . ?
C22 C21 1.507(11) . ?
F45 C36 1.265(11) . ?
C5 F5 1.200(11) . ?
C5 F4 1.238(12) . ?
N2 C63 1.386(12) . ?
N2 C65 1.554(17) . ?
F48 C40 1.246(14) . ?
C42 C43 1.340(14) . ?
C42 C41 1.523(13) . ?
F49 C41 1.207(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.521(9) . ?
C37 C38 1.381(12) . ?
C37 C36 1.516(12) . ?
C16 F19 1.263(12) . ?
F71 C60 1.196(10) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
F44 C36 1.311(13) . ?
C60 F70 1.263(10) . ?
N7 C105 1.344(12) . ?
N7 C104 1.449(14) . ?
N7 C103 1.423(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.511(10) . ?
F43 C36 1.284(12) . ?
C53 H53 0.9500 . ?
F54 C45 1.258(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.368(12) . ?
F50 C41 1.47(2) . ?
C39 C40 1.546(14) . ?
F46 C40 1.358(15) . ?
C64 H64 0.9500 . ?
C64 C63 1.295(14) . ?
F52 C45 1.283(18) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
F53 C45 1.213(14) . ?
C51 F61 1.563(15) . ?
C51 F62A 1.449(16) . ?
C51 F63A 1.185(15) . ?
C51 F61A 1.419(17) . ?
C105 H105 0.9500 . ?
C105 C106 1.230(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.537(12) . ?
C43 H43 0.9500 . ?
N8 C104 1.374(14) . ?
N8 C106 1.234(13) . ?
N8 C107 1.535(12) . ?
C63 H63 0.9500 . ?
F47 C40 1.312(18) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.515(12) . ?
C104 H104 0.9500 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.460(13) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.533(14) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C86 1.469(12) . ?
C87 C88 1.513(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.459(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.509(14) . ?
C85 C84 1.574(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.585(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.505(15) . ?
C109 H10H 0.9900 . ?
C109 H10I 0.9900 . ?
C109 C108 1.517(15) . ?
C109 C110 1.585(14) . ?
C106 H106 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C108 H10J 0.9900 . ?
C108 H10K 0.9900 . ?
C108 C107 1.408(14) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.475(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.429(15) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.484(14) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.530(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.540(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.493(16) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.494(16) . ?
C72 C71 1.521(17) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.494(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.552(14) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C114 1.497(14) . ?
C113 C112 1.463(14) . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C114 C115 1.492(15) . ?
C116 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 C115 1.453(15) . ?
C112 H11L 0.9900 . ?
C112 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C107 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.511(16) . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 C101 1.603(16) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C103 H10P 0.9800 . ?

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
O3 Ni1 O1 90.45(16) . . ?
O2 Ni1 O3 93.05(16) . . ?
O2 Ni1 O1 89.10(17) . . ?
O5 Ni1 O3 90.36(16) . . ?
O5 Ni1 O2 176.14(17) . . ?
O5 Ni1 O1 89.05(17) . . ?
O5 Ni1 O4 89.21(17) . . ?
O5 Ni1 O6 90.35(16) . . ?
O4 Ni1 O3 89.00(16) . . ?
O4 Ni1 O2 92.67(17) . . ?
O4 Ni1 O1 178.17(18) . . ?
O6 Ni1 O3 179.13(19) . . ?
O6 Ni1 O2 86.27(17) . . ?
O6 Ni1 O1 90.09(17) . . ?
O6 Ni1 O4 90.49(17) . . ?
O12 Ni2 O8 87.06(18) . . ?
O12 Ni2 O10 89.04(18) . . ?
O12 Ni2 O7 89.08(17) . . ?
O12 Ni2 O11 90.70(17) . . ?
O12 Ni2 O9 178.33(19) . . ?
O8 Ni2 O7 89.56(17) . . ?
O10 Ni2 O8 176.04(18) . . ?
O10 Ni2 O7 91.06(17) . . ?
O10 Ni2 O11 90.03(17) . . ?
O10 Ni2 O9 89.58(19) . . ?
O11 Ni2 O8 89.33(17) . . ?
O11 Ni2 O7 178.88(19) . . ?
O11 Ni2 O9 88.36(17) . . ?
O9 Ni2 O8 94.31(17) . . ?
O9 Ni2 O7 91.89(18) . . ?
O20 Ni4 O23 179.51(18) . . ?
O20 Ni4 O21 88.61(18) . . ?
O22 Ni4 O20 89.44(17) . . ?
O22 Ni4 O23 91.01(17) . . ?
O22 Ni4 O24 89.63(17) . . ?
O22 Ni4 O21 89.53(18) . . ?
O24 Ni4 O20 89.51(18) . . ?
O24 Ni4 O23 90.69(18) . . ?
O24 Ni4 O21 177.94(19) . . ?
O21 Ni4 O23 91.20(17) . . ?
O19 Ni4 O20 91.04(18) . . ?
O19 Ni4 O22 179.5(2) . . ?
O19 Ni4 O23 88.51(18) . . ?
O19 Ni4 O24 90.13(18) . . ?
O19 Ni4 O21 90.73(19) . . ?
O13 Ni3 O18 92.6(2) . . ?
O13 Ni3 O16 178.3(2) . . ?
O13 Ni3 O17 90.3(2) . . ?
O18 Ni3 O16 88.6(2) . . ?
O18 Ni3 O17 89.3(2) . . ?
O14 Ni3 O13 91.13(19) . . ?
O14 Ni3 O18 90.9(2) . . ?
O14 Ni3 O16 90.0(2) . . ?
O14 Ni3 O17 178.5(2) . . ?
O14 Ni3 O15 89.0(2) . . ?
O17 Ni3 O16 88.5(2) . . ?
O15 Ni3 O13 87.7(2) . . ?
O15 Ni3 O18 179.7(2) . . ?
O15 Ni3 O16 91.1(2) . . ?
O15 Ni3 O17 90.9(2) . . ?
C7 O3 Ni1 123.3(3) . . ?
C4 O2 Ni1 123.1(4) . . ?
C12 O5 Ni1 125.5(4) . . ?
C2 O1 Ni1 124.5(4) . . ?
C49 O20 Ni4 124.4(4) . . ?
C29 O12 Ni2 124.6(4) . . ?
C54 O22 Ni4 124.4(4) . . ?
C19 O8 Ni2 123.3(4) . . ?
C24 O10 Ni2 124.1(4) . . ?
C9 O4 Ni1 124.1(4) . . ?
C17 O7 Ni2 123.1(4) . . ?
C27 O11 Ni2 124.2(4) . . ?
C57 O23 Ni4 123.4(4) . . ?
C59 O24 Ni4 123.9(4) . . ?
C52 O21 Ni4 125.3(4) . . ?
C14 O6 Ni1 123.8(4) . . ?
C32 O13 Ni3 124.2(4) . . ?
C22 O9 Ni2 123.6(5) . . ?
C47 O19 Ni4 124.2(4) . . ?
C44 O18 Ni3 125.1(5) . . ?
C34 O14 Ni3 123.5(4) . . ?
C39 O16 Ni3 123.1(6) . . ?
C42 O17 Ni3 124.1(5) . . ?
C90 N6 C93 125.7(5) . . ?
C90 N6 C92 108.7(7) . . ?
C92 N6 C93 125.6(7) . . ?
C77 N4 C79 126.1(6) . . ?
C76 N4 C77 107.3(6) . . ?
C76 N4 C79 126.6(5) . . ?
C90 N5 C91 108.0(7) . . ?
C90 N5 C89 126.2(6) . . ?
C91 N5 C89 125.8(7) . . ?
C37 O15 Ni3 124.0(5) . . ?
C76 N3 C78 107.7(6) . . ?
C76 N3 C75 126.2(6) . . ?
C78 N3 C75 126.1(7) . . ?
O3 C7 C8 129.6(5) . . ?
O3 C7 C6 112.9(5) . . ?
C8 C7 C6 117.4(6) . . ?
O2 C4 C3 129.0(6) . . ?
O2 C4 C5 113.5(6) . . ?
C3 C4 C5 117.4(6) . . ?
C62 N1 C64 108.0(7) . . ?
C62 N1 C61 125.2(6) . . ?
C64 N1 C61 126.8(8) . . ?
O4 C9 C8 129.4(6) . . ?
O4 C9 C10 113.8(5) . . ?
C8 C9 C10 116.7(6) . . ?
N6 C90 N5 109.1(5) . . ?
N6 C90 H90 125.4 . . ?
N5 C90 H90 125.4 . . ?
O1 C2 C1 114.6(6) . . ?
O1 C2 C3 128.1(6) . . ?
C3 C2 C1 117.4(6) . . ?
O23 C57 C58 129.4(6) . . ?
O23 C57 C56 113.6(6) . . ?
C58 C57 C56 117.0(6) . . ?
O10 C24 C23 129.0(7) . . ?
O10 C24 C25 113.6(7) . . ?
C23 C24 C25 117.4(7) . . ?
O5 C12 C11 114.8(5) . . ?
O5 C12 C13 127.4(6) . . ?
C13 C12 C11 117.8(6) . . ?
O12 C29 C28 128.9(6) . . ?
O12 C29 C30 113.4(6) . . ?
C28 C29 C30 117.7(6) . . ?
O8 C19 C18 128.1(6) . . ?
O8 C19 C20 113.6(6) . . ?
C18 C19 C20 118.3(6) . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
O6 C14 C13 129.5(6) . . ?
O6 C14 C15 113.7(6) . . ?
C13 C14 C15 116.8(6) . . ?
O7 C17 C18 128.9(6) . . ?
O7 C17 C16 113.0(6) . . ?
C18 C17 C16 118.1(7) . . ?
N4 C77 H77 126.1 . . ?
C78 C77 N4 107.7(6) . . ?
C78 C77 H77 126.1 . . ?
O22 C54 C53 128.2(7) . . ?
O22 C54 C55 113.4(6) . . ?
C53 C54 C55 118.3(7) . . ?
N4 C76 H76 125.3 . . ?
N3 C76 N4 109.5(5) . . ?
N3 C76 H76 125.3 . . ?
O19 C47 C48 128.9(6) . . ?
O19 C47 C46 113.6(7) . . ?
C48 C47 C46 117.5(7) . . ?
O24 C59 C58 128.5(6) . . ?
O24 C59 C60 113.0(6) . . ?
C58 C59 C60 118.5(6) . . ?
F15 C11 F13 105.7(6) . . ?
F15 C11 F14 107.6(6) . . ?
F15 C11 C12 111.6(5) . . ?
F13 C11 C12 110.6(6) . . ?
F14 C11 F13 105.5(6) . . ?
F14 C11 C12 115.1(6) . . ?
F33 C26 C27 109.9(5) . . ?
F32 C26 F33 106.3(6) . . ?
F32 C26 C27 112.5(6) . . ?
F31 C26 F33 107.7(7) . . ?
F31 C26 F32 108.0(6) . . ?
F31 C26 C27 112.2(6) . . ?
N5 C91 H91 126.2 . . ?
C92 C91 N5 107.6(8) . . ?
C92 C91 H91 126.2 . . ?
O11 C27 C26 115.7(6) . . ?
O11 C27 C28 129.0(6) . . ?
C28 C27 C26 115.4(6) . . ?
O14 C34 C33 129.0(6) . . ?
O14 C34 C35 113.6(6) . . ?
C33 C34 C35 117.4(7) . . ?
N3 C78 H78 126.1 . . ?
C77 C78 N3 107.8(6) . . ?
C77 C78 H78 126.1 . . ?
C12 C13 H13 118.3 . . ?
C14 C13 C12 123.3(6) . . ?
C14 C13 H13 118.3 . . ?
O13 C32 C33 127.7(7) . . ?
O13 C32 C31 114.5(6) . . ?
C33 C32 C31 117.7(6) . . ?
C57 C58 H58 118.5 . . ?
C59 C58 C57 123.0(6) . . ?
C59 C58 H58 118.5 . . ?
O20 C49 C48 128.4(6) . . ?
O20 C49 C50 112.5(6) . . ?
C48 C49 C50 119.1(6) . . ?
N6 C93 H93A 108.8 . . ?
N6 C93 H93B 108.8 . . ?
N6 C93 C94 114.0(6) . . ?
H93A C93 H93B 107.7 . . ?
C94 C93 H93A 108.8 . . ?
C94 C93 H93B 108.8 . . ?
N4 C79 H79A 109.0 . . ?
N4 C79 H79B 109.0 . . ?
N4 C79 C80 113.0(5) . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
F1 C1 C2 116.2(7) . . ?
F1 C1 F3 107.7(9) . . ?
F1 C1 F2 104.8(11) . . ?
F3 C1 C2 118.2(7) . . ?
F2 C1 C2 111.7(7) . . ?
F2 C1 F3 95.7(10) . . ?
N6 C92 H92 126.7 . . ?
C91 C92 N6 106.6(8) . . ?
C91 C92 H92 126.7 . . ?
F68 C56 F69 109.0(8) . . ?
F68 C56 C57 114.1(6) . . ?
F68 C56 F67 105.8(7) . . ?
F69 C56 C57 110.0(6) . . ?
F69 C56 F67 103.8(7) . . ?
F67 C56 C57 113.6(7) . . ?
F9 C6 F7 107.3(7) . . ?
F9 C6 C7 113.3(6) . . ?
F7 C6 C7 110.8(6) . . ?
F8 C6 F9 108.8(7) . . ?
F8 C6 F7 107.0(6) . . ?
F8 C6 C7 109.4(6) . . ?
O21 C52 C53 127.7(7) . . ?
O21 C52 C51 117.8(8) . . ?
C53 C52 C51 114.4(8) . . ?
O18 C44 C43 127.9(8) . . ?
O18 C44 C45 114.5(8) . . ?
C43 C44 C45 117.6(9) . . ?
C34 C33 C32 123.1(6) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
F12 C10 F10 107.2(7) . . ?
F12 C10 C9 115.3(6) . . ?
F12 C10 F11 108.6(8) . . ?
F10 C10 C9 112.4(7) . . ?
F10 C10 F11 102.7(7) . . ?
F11 C10 C9 109.9(7) . . ?
C24 C23 H23 118.8 . . ?
C24 C23 C22 122.5(7) . . ?
C22 C23 H23 118.8 . . ?
F39 C31 C32 109.6(7) . . ?
F37 C31 F39 106.6(6) . . ?
F37 C31 C32 110.9(6) . . ?
F38 C31 F39 107.4(7) . . ?
F38 C31 F37 108.0(7) . . ?
F38 C31 C32 114.1(6) . . ?
C19 C18 C17 123.5(7) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C47 C48 H48 118.5 . . ?
C49 C48 C47 123.0(6) . . ?
C49 C48 H48 118.5 . . ?
F24 C20 C19 111.4(7) . . ?
F22 C20 F24 97.9(7) . . ?
F22 C20 C19 111.2(7) . . ?
F23 C20 F24 109.9(8) . . ?
F23 C20 F22 109.2(8) . . ?
F23 C20 C19 115.9(7) . . ?
N1 C62 H62 125.2 . . ?
N1 C62 N2 109.5(6) . . ?
N2 C62 H62 125.2 . . ?
F57 C46 F55 106.0(8) . . ?
F57 C46 C47 112.0(6) . . ?
F57 C46 F56 105.4(8) . . ?
F55 C46 C47 115.3(7) . . ?
F55 C46 F56 105.2(8) . . ?
F56 C46 C47 112.2(7) . . ?
F28 C25 C24 113.2(7) . . ?
F28 C25 F29 105.9(11) . . ?
F28 C25 F30 104.9(10) . . ?
F29 C25 C24 113.7(7) . . ?
F29 C25 F30 102.7(10) . . ?
F30 C25 C24 115.3(9) . . ?
C79 C80 H80A 109.3 . . ?
C79 C80 H80B 109.3 . . ?
C79 C80 C81 111.7(6) . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 H80A 109.3 . . ?
C81 C80 H80B 109.3 . . ?
C29 C28 C27 122.3(6) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C80 C81 H81A 109.3 . . ?
C80 C81 H81B 109.3 . . ?
H81A C81 H81B 107.9 . . ?
C82 C81 C80 111.7(6) . . ?
C82 C81 H81A 109.3 . . ?
C82 C81 H81B 109.3 . . ?
C4 C3 H3 118.6 . . ?
C2 C3 C4 122.9(6) . . ?
C2 C3 H3 118.6 . . ?
O9 C22 C23 128.7(7) . . ?
O9 C22 C21 113.8(7) . . ?
C23 C22 C21 117.4(7) . . ?
F42 C35 C34 111.8(7) . . ?
F41 C35 F42 106.0(7) . . ?
F41 C35 C34 114.3(7) . . ?
F40 C35 F42 103.4(8) . . ?
F40 C35 F41 108.1(9) . . ?
F40 C35 C34 112.4(7) . . ?
F6 C5 C4 116.1(7) . . ?
F6 C5 F4 103.2(10) . . ?
F5 C5 C4 116.5(8) . . ?
F5 C5 F6 106.9(10) . . ?
F5 C5 F4 100.8(10) . . ?
F4 C5 C4 111.6(9) . . ?
F25 C21 F26 108.7(9) . . ?
F25 C21 F27 104.2(8) . . ?
F25 C21 C22 114.3(7) . . ?
F26 C21 F27 101.5(8) . . ?
F26 C21 C22 113.7(7) . . ?
F27 C21 C22 113.2(8) . . ?
C62 N2 C63 106.8(8) . . ?
C62 N2 C65 125.3(10) . . ?
C63 N2 C65 127.1(9) . . ?
F17 C15 F16 104.9(7) . . ?
F17 C15 C14 112.8(6) . . ?
F18 C15 F17 106.9(7) . . ?
F18 C15 F16 107.8(7) . . ?
F18 C15 C14 113.9(6) . . ?
F16 C15 C14 110.1(7) . . ?
O17 C42 C43 128.9(8) . . ?
O17 C42 C41 111.3(10) . . ?
C43 C42 C41 119.7(11) . . ?
C93 C94 H94A 109.3 . . ?
C93 C94 H94B 109.3 . . ?
C93 C94 C95 111.7(6) . . ?
H94A C94 H94B 107.9 . . ?
C95 C94 H94A 109.3 . . ?
C95 C94 H94B 109.3 . . ?
O15 C37 C38 128.3(8) . . ?
O15 C37 C36 113.6(8) . . ?
C38 C37 C36 118.1(9) . . ?
F21 C16 C17 111.2(7) . . ?
F20 C16 F21 104.7(8) . . ?
F20 C16 C17 114.3(8) . . ?
F19 C16 F21 105.2(9) . . ?
F19 C16 F20 109.2(9) . . ?
F19 C16 C17 111.7(9) . . ?
N5 C89 H89A 109.5 . . ?
N5 C89 H89B 109.5 . . ?
N5 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
F59 C50 F58 105.6(7) . . ?
F59 C50 C49 112.5(6) . . ?
F60 C50 F59 105.6(7) . . ?
F60 C50 F58 107.6(6) . . ?
F60 C50 C49 111.3(6) . . ?
F58 C50 C49 113.7(7) . . ?
F72 C60 C59 113.1(6) . . ?
F72 C60 F70 103.4(10) . . ?
F71 C60 C59 115.0(8) . . ?
F71 C60 F72 107.6(10) . . ?
F71 C60 F70 102.5(9) . . ?
F70 C60 C59 114.0(8) . . ?
C105 N7 C104 103.9(7) . . ?
C105 N7 C103 134.1(12) . . ?
C103 N7 C104 121.9(10) . . ?
N3 C75 H75A 109.5 . . ?
N3 C75 H75B 109.5 . . ?
N3 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C94 C95 H95A 108.6 . . ?
C94 C95 H95B 108.6 . . ?
H95A C95 H95B 107.6 . . ?
C96 C95 C94 114.8(7) . . ?
C96 C95 H95A 108.6 . . ?
C96 C95 H95B 108.6 . . ?
C54 C53 C52 123.7(7) . . ?
C54 C53 H53 118.1 . . ?
C52 C53 H53 118.1 . . ?
F65 C55 C54 114.4(7) . . ?
F65 C55 F64 100.7(8) . . ?
F64 C55 C54 108.1(8) . . ?
F66 C55 F65 105.4(10) . . ?
F66 C55 C54 116.6(8) . . ?
F66 C55 F64 110.5(10) . . ?
F36 C30 F35 107.1(7) . . ?
F36 C30 F34 106.0(8) . . ?
F36 C30 C29 113.0(7) . . ?
F35 C30 F34 106.9(7) . . ?
F35 C30 C29 109.5(7) . . ?
F34 C30 C29 114.0(6) . . ?
C37 C38 H38 118.0 . . ?
C39 C38 C37 123.9(8) . . ?
C39 C38 H38 118.0 . . ?
O16 C39 C38 129.4(8) . . ?
O16 C39 C40 111.5(9) . . ?
C38 C39 C40 119.0(9) . . ?
N1 C64 H64 126.2 . . ?
C63 C64 N1 107.6(8) . . ?
C63 C64 H64 126.2 . . ?
N1 C61 H61A 109.5 . . ?
N1 C61 H61B 109.5 . . ?
N1 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
F45 C36 C37 114.9(9) . . ?
F45 C36 F44 103.4(10) . . ?
F45 C36 F43 109.9(11) . . ?
F44 C36 C37 111.4(10) . . ?
F43 C36 C37 115.6(9) . . ?
F43 C36 F44 99.9(10) . . ?
F63 C51 F62 120.3(13) . . ?
F63 C51 C52 114.6(11) . . ?
F63 C51 F61 97.9(12) . . ?
F62 C51 C52 116.6(9) . . ?
F62 C51 F61 95.6(10) . . ?
C52 C51 F61 106.2(10) . . ?
F62A C51 C52 105.5(11) . . ?
F63A C51 C52 130.3(14) . . ?
F63A C51 F62A 97.2(18) . . ?
F63A C51 F61A 111.9(13) . . ?
F61A C51 C52 109.8(10) . . ?
F61A C51 F62A 94.2(11) . . ?
N7 C105 H105 124.1 . . ?
C106 C105 N7 111.9(8) . . ?
C106 C105 H105 124.1 . . ?
C81 C82 H82A 108.7 . . ?
C81 C82 H82B 108.7 . . ?
C81 C82 C83 114.4(8) . . ?
H82A C82 H82B 107.6 . . ?
C83 C82 H82A 108.7 . . ?
C83 C82 H82B 108.7 . . ?
C44 C43 H43 117.7 . . ?
C42 C43 C44 124.7(9) . . ?
C42 C43 H43 117.7 . . ?
F51 C41 C42 118.0(9) . . ?
F51 C41 F50 98.7(12) . . ?
F49 C41 F51 114.8(14) . . ?
F49 C41 C42 112.1(12) . . ?
F49 C41 F50 101.7(11) . . ?
F50 C41 C42 109.0(13) . . ?
F54 C45 C44 112.9(11) . . ?
F54 C45 F52 95.0(11) . . ?
F52 C45 C44 109.5(14) . . ?
F53 C45 C44 116.8(10) . . ?
F53 C45 F54 107.4(18) . . ?
F53 C45 F52 113.1(14) . . ?
C104 N8 C107 116.3(10) . . ?
C106 N8 C104 112.7(9) . . ?
C106 N8 C107 130.9(12) . . ?
N2 C63 H63 126.0 . . ?
C64 C63 N2 108.0(7) . . ?
C64 C63 H63 126.0 . . ?
F48 C40 C39 116.4(10) . . ?
F48 C40 F46 105.6(14) . . ?
F48 C40 F47 107.6(14) . . ?
F46 C40 C39 111.9(12) . . ?
F47 C40 C39 109.7(13) . . ?
F47 C40 F46 104.8(11) . . ?
C95 C96 H96A 108.8 . . ?
C95 C96 H96B 108.8 . . ?
C95 C96 C97 113.6(9) . . ?
H96A C96 H96B 107.7 . . ?
C97 C96 H96A 108.8 . . ?
C97 C96 H96B 108.8 . . ?
N7 C104 H104 129.8 . . ?
N8 C104 N7 100.5(7) . . ?
N8 C104 H104 129.8 . . ?
C82 C83 H83A 108.7 . . ?
C82 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
C84 C83 C82 114.4(10) . . ?
C84 C83 H83A 108.7 . . ?
C84 C83 H83B 108.7 . . ?
C96 C97 H97A 109.0 . . ?
C96 C97 H97B 109.0 . . ?
C96 C97 C98 112.8(11) . . ?
H97A C97 H97B 107.8 . . ?
C98 C97 H97A 109.0 . . ?
C98 C97 H97B 109.0 . . ?
H87A C87 H87B 107.6 . . ?
C86 C87 H87A 108.6 . . ?
C86 C87 H87B 108.6 . . ?
C86 C87 C88 114.6(12) . . ?
C88 C87 H87A 108.6 . . ?
C88 C87 H87B 108.6 . . ?
N2 C65 H65A 109.3 . . ?
N2 C65 H65B 109.3 . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 N2 111.7(14) . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
H85A C85 H85B 108.5 . . ?
C86 C85 H85A 110.2 . . ?
C86 C85 H85B 110.2 . . ?
C86 C85 C84 107.7(11) . . ?
C84 C85 H85A 110.2 . . ?
C84 C85 H85B 110.2 . . ?
C65 C66 H66A 108.5 . . ?
C65 C66 H66B 108.5 . . ?
C65 C66 C67 115.0(15) . . ?
H66A C66 H66B 107.5 . . ?
C67 C66 H66A 108.5 . . ?
C67 C66 H66B 108.5 . . ?
C87 C86 C85 117.6(12) . . ?
C87 C86 H86A 107.9 . . ?
C87 C86 H86B 107.9 . . ?
C85 C86 H86A 107.9 . . ?
C85 C86 H86B 107.9 . . ?
H86A C86 H86B 107.2 . . ?
C83 C84 C85 112.0(11) . . ?
C83 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
C85 C84 H84A 109.2 . . ?
C85 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
C66 C67 H67A 110.8 . . ?
C66 C67 H67B 110.8 . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 C66 104.8(11) . . ?
C68 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
H10H C109 H10I 109.1 . . ?
C108 C109 H10H 111.1 . . ?
C108 C109 H10I 111.1 . . ?
C108 C109 C110 103.2(11) . . ?
C110 C109 H10H 111.1 . . ?
C110 C109 H10I 111.1 . . ?
C105 C106 N8 110.5(9) . . ?
C105 C106 H106 124.8 . . ?
N8 C106 H106 124.8 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C109 C108 H10J 111.9 . . ?
C109 C108 H10K 111.9 . . ?
H10J C108 H10K 109.6 . . ?
C107 C108 C109 99.4(10) . . ?
C107 C108 H10J 111.9 . . ?
C107 C108 H10K 111.9 . . ?
C97 C98 H98A 109.0 . . ?
C97 C98 H98B 109.0 . . ?
H98A C98 H98B 107.8 . . ?
C99 C98 C97 113.1(13) . . ?
C99 C98 H98A 109.0 . . ?
C99 C98 H98B 109.0 . . ?
C67 C68 H68A 107.1 . . ?
C67 C68 H68B 107.1 . . ?
H68A C68 H68B 106.8 . . ?
C69 C68 C67 120.8(14) . . ?
C69 C68 H68A 107.1 . . ?
C69 C68 H68B 107.1 . . ?
C109 C110 H11A 109.2 . . ?
C109 C110 H11B 109.2 . . ?
H11A C110 H11B 107.9 . . ?
C111 C110 C109 112.0(12) . . ?
C111 C110 H11A 109.2 . . ?
C111 C110 H11B 109.2 . . ?
C110 C111 H11C 108.8 . . ?
C110 C111 H11D 108.8 . . ?
C110 C111 C112 113.8(13) . . ?
H11C C111 H11D 107.7 . . ?
C112 C111 H11C 108.8 . . ?
C112 C111 H11D 108.8 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 C70 110.9(15) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C69 C70 H70A 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C71 C70 C69 113.1(16) . . ?
C71 C70 H70A 109.0 . . ?
C71 C70 H70B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C73 C72 C71 113.0(16) . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C72 C73 H73A 108.6 . . ?
C72 C73 H73B 108.6 . . ?
H73A C73 H73B 107.6 . . ?
C74 C73 C72 114.6(16) . . ?
C74 C73 H73A 108.6 . . ?
C74 C73 H73B 108.6 . . ?
C70 C71 C72 117(2) . . ?
C70 C71 H71A 108.0 . . ?
C70 C71 H71B 108.0 . . ?
C72 C71 H71A 108.0 . . ?
C72 C71 H71B 108.0 . . ?
H71A C71 H71B 107.2 . . ?
C98 C99 H99A 109.4 . . ?
C98 C99 H99B 109.4 . . ?
C98 C99 C100 111.3(12) . . ?
H99A C99 H99B 108.0 . . ?
C100 C99 H99A 109.4 . . ?
C100 C99 H99B 109.4 . . ?
H11E C113 H11F 107.1 . . ?
C114 C113 H11E 107.7 . . ?
C114 C113 H11F 107.7 . . ?
C112 C113 H11E 107.7 . . ?
C112 C113 H11F 107.7 . . ?
C112 C113 C114 118.6(14) . . ?
C113 C114 H11G 109.2 . . ?
C113 C114 H11H 109.2 . . ?
H11G C114 H11H 107.9 . . ?
C115 C114 C113 112.0(14) . . ?
C115 C114 H11G 109.2 . . ?
C115 C114 H11H 109.2 . . ?
H11I C116 H11J 109.5 . . ?
H11I C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C115 C116 H11I 109.5 . . ?
C115 C116 H11J 109.5 . . ?
C115 C116 H11K 109.5 . . ?
C111 C112 H11L 108.7 . . ?
C111 C112 H11M 108.7 . . ?
C113 C112 C111 114.2(13) . . ?
C113 C112 H11L 108.7 . . ?
C113 C112 H11M 108.7 . . ?
H11L C112 H11M 107.6 . . ?
C114 C115 H11N 108.3 . . ?
C114 C115 H11O 108.3 . . ?
C116 C115 C114 115.7(15) . . ?
C116 C115 H11N 108.3 . . ?
C116 C115 H11O 108.3 . . ?
H11N C115 H11O 107.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N8 C107 H10L 108.4 . . ?
N8 C107 H10M 108.4 . . ?
C108 C107 N8 115.5(11) . . ?
C108 C107 H10L 108.4 . . ?
C108 C107 H10M 108.4 . . ?
H10L C107 H10M 107.5 . . ?
C99 C100 H10A 107.8 . . ?
C99 C100 H10B 107.8 . . ?
H10A C100 H10B 107.1 . . ?
C101 C100 C99 118.1(14) . . ?
C101 C100 H10A 107.8 . . ?
C101 C100 H10B 107.8 . . ?
H10C C102 H10D 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C100 C101 C102 107.7(14) . . ?
C100 C101 H10F 110.2 . . ?
C100 C101 H10G 110.2 . . ?
C102 C101 H10F 110.2 . . ?
C102 C101 H10G 110.2 . . ?
H10F C101 H10G 108.5 . . ?
N7 C103 H10N 109.5 . . ?
N7 C103 H10O 109.5 . . ?
N7 C103 H10P 109.5 . . ?
H10N C103 H10O 109.5 . . ?
H10N C103 H10P 109.5 . . ?
H10O C103 H10P 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_190412_C10mincohfac3_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1996589'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Nanjing University
China
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 Co F18 N2 O6'
_chemical_formula_weight         903.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   107.271(5)
_cell_length_b                   14.8819(7)
_cell_length_c                   20.6549(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.871(2)
_cell_angle_gamma                90
_cell_volume                     32382(3)
_cell_formula_units_Z            32
_cell_measurement_temperature    271(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.49

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             14560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.546
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      271(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103323
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -120
_diffrn_reflns_limit_h_max       122
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         24.074
_diffrn_reflns_theta_full        24.074
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             25359
_reflns_number_gt                14899
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25359
_refine_ls_number_parameters     2293
_refine_ls_number_restraints     14024
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.1004
_refine_ls_wR_factor_ref         0.2630
_refine_ls_wR_factor_gt          0.2381
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Co2 Co 0.44454(2) 0.47848(6) 0.58723(4) 0.0931(3) Uani 1 1 d . . . . .
Co1 Co 0.35065(2) 0.51835(6) 0.71300(4) 0.0959(3) Uani 1 1 d . . . . .
Co3 Co 0.40160(2) 1.01907(6) 0.51424(4) 0.0987(3) Uani 1 1 d . . . . .
Co4 Co 0.30923(2) 0.97509(7) 0.71907(4) 0.1024(3) Uani 1 1 d . . . . .
C1_1 C 0.37847(8) 0.4913(5) 0.7374(4) 0.1061(19) Uani 1 1 d D U . . .
C2_1 C 0.39112(8) 0.5194(6) 0.7252(4) 0.138(3) Uani 1 1 d D U . . .
F1_1 F 0.4004(2) 0.501(2) 0.7725(15) 0.205(11) Uani 0.39(3) 1 d D U P A 1
F2_1 F 0.3917(3) 0.6062(8) 0.7247(19) 0.180(8) Uani 0.39(3) 1 d D U P A 1
F3_1 F 0.3944(3) 0.495(3) 0.6721(13) 0.215(11) Uani 0.39(3) 1 d D U P A 1
F1A_1 F 0.3955(2) 0.5907(13) 0.7556(12) 0.207(7) Uani 0.61(3) 1 d D U P A 2
F2A_1 F 0.39062(15) 0.5365(15) 0.6624(5) 0.163(6) Uani 0.61(3) 1 d D U P A 2
F3A_1 F 0.40023(16) 0.4576(13) 0.7390(12) 0.194(7) Uani 0.61(3) 1 d D U P A 2
C3_1 C 0.37822(8) 0.4210(5) 0.7840(4) 0.122(2) Uani 1 1 d D U . . .
H3_1 H 0.385835 0.394662 0.804062 0.147 Uiso 1 1 calc R U . . .
C4_1 C 0.36701(9) 0.3906(5) 0.8004(3) 0.110(2) Uani 1 1 d D U . . .
C5_1 C 0.36816(9) 0.3149(6) 0.8483(4) 0.143(3) Uani 1 1 d D U . . .
F4_1 F 0.3735(3) 0.2441(11) 0.8301(9) 0.220(8) Uani 0.61(2) 1 d D U P B 1
F5_1 F 0.3748(2) 0.3348(12) 0.9059(6) 0.188(8) Uani 0.61(2) 1 d D U P B 1
F6_1 F 0.35756(11) 0.2871(18) 0.8617(13) 0.222(9) Uani 0.61(2) 1 d D U P B 1
F4A_1 F 0.37968(14) 0.286(2) 0.869(2) 0.198(11) Uani 0.39(2) 1 d D U P B 2
F5A_1 F 0.3638(5) 0.3331(15) 0.9004(12) 0.196(12) Uani 0.39(2) 1 d D U P B 2
F6A_1 F 0.3622(4) 0.2456(15) 0.8209(12) 0.194(12) Uani 0.39(2) 1 d D U P B 2
O1_1 O 0.36921(5) 0.5317(3) 0.7057(2) 0.1099(14) Uani 1 1 d . U . . .
O2_1 O 0.35604(5) 0.4182(3) 0.7809(2) 0.1134(15) Uani 1 1 d . U . . .
C1_2 C 0.33847(8) 0.3721(5) 0.6252(3) 0.1018(19) Uani 1 1 d D U . . .
C2_2 C 0.33965(9) 0.3012(5) 0.5762(4) 0.131(3) Uani 1 1 d D U . . .
F1_2 F 0.34888(16) 0.2480(11) 0.5975(8) 0.194(6) Uani 0.63(2) 1 d D U P C 1
F2_2 F 0.33028(13) 0.2467(13) 0.5601(11) 0.211(8) Uani 0.63(2) 1 d D U P C 1
F3_2 F 0.3419(3) 0.3314(9) 0.5212(7) 0.193(7) Uani 0.63(2) 1 d D U P C 1
F1A_2 F 0.35058(17) 0.294(2) 0.5598(19) 0.191(10) Uani 0.37(2) 1 d D U P C 2
F2A_2 F 0.3365(4) 0.2243(12) 0.5972(13) 0.187(10) Uani 0.37(2) 1 d D U P C 2
F3A_2 F 0.3318(4) 0.317(2) 0.5216(11) 0.190(11) Uani 0.37(2) 1 d D U P C 2
C3_2 C 0.32730(7) 0.3750(5) 0.6506(3) 0.113(2) Uani 1 1 d D U . . .
H3_2 H 0.321138 0.331651 0.636552 0.135 Uiso 1 1 calc R U . . .
C4_2 C 0.32481(7) 0.4397(5) 0.6961(3) 0.0975(17) Uani 1 1 d D U . . .
C5_2 C 0.31205(8) 0.4377(6) 0.7139(4) 0.125(2) Uani 1 1 d D U . . .
F4_2 F 0.3096(3) 0.3625(16) 0.741(2) 0.180(10) Uani 0.31(2) 1 d D U P D 1
F5_2 F 0.3030(2) 0.444(3) 0.6639(8) 0.161(10) Uani 0.31(2) 1 d D U P D 1
F6_2 F 0.3103(2) 0.505(2) 0.7508(18) 0.162(10) Uani 0.31(2) 1 d D U P D 1
F4A_2 F 0.31213(11) 0.4482(14) 0.7765(4) 0.156(5) Uani 0.69(2) 1 d D U P D 2
F5A_2 F 0.30499(16) 0.3668(11) 0.6970(10) 0.210(6) Uani 0.69(2) 1 d D U P D 2
F6A_2 F 0.30480(15) 0.5009(14) 0.6826(9) 0.216(7) Uani 0.69(2) 1 d D U P D 2
O1_2 O 0.34760(5) 0.4243(3) 0.6378(2) 0.1059(13) Uani 1 1 d . U . . .
O2_2 O 0.33204(5) 0.4983(3) 0.7225(2) 0.1014(13) Uani 1 1 d . U . . .
C1_3 C 0.34588(8) 0.7002(5) 0.6558(3) 0.110(2) Uani 1 1 d D U . . .
C2_3 C 0.34268(10) 0.7592(6) 0.5963(4) 0.155(3) Uani 1 1 d D U . . .
F1_3 F 0.33230(8) 0.7340(10) 0.5578(6) 0.196(5) Uani 0.679(14) 1 d D U P E 1
F2_3 F 0.35066(9) 0.7441(8) 0.5556(5) 0.176(4) Uani 0.679(14) 1 d D U P E 1
F3_3 F 0.34195(18) 0.8450(6) 0.5996(9) 0.265(9) Uani 0.679(14) 1 d D U P E 1
F1A_3 F 0.3503(2) 0.8285(12) 0.6010(12) 0.164(8) Uani 0.321(14) 1 d D U P E 2
F2A_3 F 0.33279(19) 0.8105(15) 0.6042(15) 0.187(9) Uani 0.321(14) 1 d D U P E 2
F3A_3 F 0.3404(4) 0.724(2) 0.5400(10) 0.239(13) Uani 0.321(14) 1 d D U P E 2
C3_3 C 0.34906(10) 0.7431(6) 0.7159(4) 0.152(3) Uani 1 1 d D U . . .
H3_3 H 0.348847 0.805581 0.716393 0.182 Uiso 1 1 calc R U . . .
C4_3 C 0.35256(9) 0.6984(6) 0.7760(4) 0.128(3) Uani 1 1 d D U . . .
C5_3 C 0.35498(12) 0.7569(7) 0.8364(5) 0.180(4) Uani 1 1 d D U . . .
F4_3 F 0.3564(2) 0.7172(13) 0.8923(7) 0.241(9) Uani 0.630(16) 1 d D U P F 1
F5_3 F 0.36546(11) 0.8011(11) 0.8407(12) 0.210(7) Uani 0.630(16) 1 d D U P F 1
F6_3 F 0.34662(11) 0.8265(9) 0.8349(6) 0.203(6) Uani 0.630(16) 1 d D U P F 1
F4A_3 F 0.3477(2) 0.742(2) 0.8774(12) 0.201(10) Uani 0.370(16) 1 d D U P F 2
F5A_3 F 0.36486(19) 0.7148(16) 0.8746(10) 0.205(8) Uani 0.370(16) 1 d D U P F 2
F6A_3 F 0.3605(3) 0.8302(17) 0.8255(18) 0.232(12) Uani 0.370(16) 1 d D U P F 2
O1_3 O 0.34575(4) 0.6197(3) 0.64485(19) 0.0991(13) Uani 1 1 d . U . . .
O2_3 O 0.35297(5) 0.6175(4) 0.7851(2) 0.1133(15) Uani 1 1 d . U . . .
C1_4 C 0.33486(7) 1.0478(5) 0.7267(3) 0.0986(18) Uani 1 1 d D U . . .
C2_4 C 0.34715(8) 1.0461(5) 0.7028(4) 0.123(2) Uani 1 1 d D U . . .
C3_4 C 0.33327(7) 1.1154(5) 0.7711(3) 0.111(2) Uani 1 1 d D U . . .
H3_4 H 0.339547 1.158925 0.781576 0.133 Uiso 1 1 calc R U . . .
C4_4 C 0.32260(8) 1.1201(5) 0.8003(3) 0.108(2) Uani 1 1 d D U . . .
C5_4 C 0.32251(10) 1.1928(6) 0.8505(5) 0.154(3) Uani 1 1 d D U . . .
F1_4 F 0.35404(5) 0.9762(4) 0.7224(3) 0.175(2) Uani 1 1 d D U . . .
F2_4 F 0.34558(5) 1.0396(4) 0.6386(2) 0.1659(19) Uani 1 1 d D U . . .
F3_4 F 0.35462(5) 1.1146(4) 0.7171(3) 0.184(2) Uani 1 1 d D U . . .
F4_4 F 0.32385(10) 1.1631(5) 0.9094(3) 0.272(4) Uani 1 1 d D U . . .
F5_4 F 0.31190(7) 1.2359(4) 0.8428(4) 0.233(3) Uani 1 1 d D U . . .
F6_4 F 0.33056(7) 1.2549(5) 0.8535(4) 0.257(4) Uani 1 1 d D U . . .
O1_4 O 0.32745(5) 0.9875(3) 0.7048(2) 0.1100(14) Uani 1 1 d . U . . .
O2_4 O 0.31327(5) 1.0712(3) 0.7920(2) 0.1152(15) Uani 1 1 d . U . . .
C1_5 C 0.29380(10) 1.1028(6) 0.6287(4) 0.124(2) Uani 1 1 d D U . . .
C2_5 C 0.29279(10) 1.1762(7) 0.5802(5) 0.181(4) Uani 1 1 d D U . . .
C3_5 C 0.28232(9) 1.0709(7) 0.6430(5) 0.148(3) Uani 1 1 d D U . . .
H3_5 H 0.274801 1.095151 0.619835 0.178 Uiso 1 1 calc R U . . .
C4_5 C 0.28154(9) 1.0044(7) 0.6905(5) 0.139(3) Uani 1 1 d D U . . .
C5_5 C 0.26880(11) 0.9742(9) 0.6972(7) 0.226(5) Uani 1 1 d D U . . .
F1_5 F 0.30315(8) 1.1985(6) 0.5624(5) 0.299(5) Uani 1 1 d D U . . .
F2_5 F 0.28544(9) 1.1637(5) 0.5251(4) 0.291(5) Uani 1 1 d D U . . .
F3_5 F 0.28893(11) 1.2508(5) 0.5991(4) 0.296(5) Uani 1 1 d D U . . .
F4_5 F 0.26500(10) 0.9057(9) 0.6616(6) 0.355(6) Uani 1 1 d D U . . .
F5_5 F 0.26754(7) 0.9523(9) 0.7548(5) 0.325(6) Uani 1 1 d D U . . .
F6_5 F 0.25954(8) 1.0284(9) 0.6772(7) 0.352(6) Uani 1 1 d D U . . .
O1_5 O 0.30429(6) 1.0750(4) 0.6502(3) 0.1243(17) Uani 1 1 d . U . . .
O2_5 O 0.29034(6) 0.9675(4) 0.7265(3) 0.1294(17) Uani 1 1 d . U . . .
C1_6 C 0.30499(10) 0.7962(7) 0.6582(4) 0.145(3) Uani 1 1 d D U . . .
C2_6 C 0.30064(12) 0.7435(6) 0.5973(5) 0.234(5) Uani 1 1 d D U . . .
C3_6 C 0.30787(11) 0.7500(6) 0.7174(4) 0.165(4) Uani 1 1 d D U . . .
H3_6 H 0.307385 0.687624 0.716558 0.198 Uiso 1 1 calc R U . . .
C4_6 C 0.31147(10) 0.7927(6) 0.7779(4) 0.136(3) Uani 1 1 d D U . . .
C5_6 C 0.31326(14) 0.7388(7) 0.8381(5) 0.233(6) Uani 1 1 d D U . . .
F1_6 F 0.30273(17) 0.6599(5) 0.6046(4) 0.459(10) Uani 1 1 d D U . . .
F2_6 F 0.30508(8) 0.7620(5) 0.5462(3) 0.238(3) Uani 1 1 d D U . . .
F3_6 F 0.28868(9) 0.7500(10) 0.5769(5) 0.402(8) Uani 1 1 d D U . . .
F4_6 F 0.31470(18) 0.6569(6) 0.8313(4) 0.426(9) Uani 1 1 d D U . . .
F5_6 F 0.32200(13) 0.7641(8) 0.8843(5) 0.370(7) Uani 1 1 d D U . . .
F6_6 F 0.30388(12) 0.7406(9) 0.8683(6) 0.373(7) Uani 1 1 d D U . . .
O1_6 O 0.30556(5) 0.8763(4) 0.6478(2) 0.1208(16) Uani 1 1 d . U . . .
O2_6 O 0.31274(5) 0.8739(4) 0.7884(2) 0.1153(15) Uani 1 1 d . U . . .
C1_7 C 0.41834(7) 0.5490(5) 0.5538(3) 0.1013(18) Uani 1 1 d D U . . .
C2_7 C 0.40536(7) 0.5442(6) 0.5118(4) 0.132(3) Uani 1 1 d D U . . .
C3_7 C 0.42027(8) 0.6141(5) 0.6034(4) 0.124(2) Uani 1 1 d D U . . .
H3_7 H 0.413530 0.651208 0.608220 0.149 Uiso 1 1 calc R U . . .
C4_7 C 0.43196(8) 0.6258(5) 0.6462(3) 0.110(2) Uani 1 1 d D U . . .
C5_7 C 0.43254(10) 0.6965(7) 0.6971(5) 0.164(3) Uani 1 1 d D U . . .
F1_7 F 0.40538(5) 0.5381(4) 0.4499(2) 0.172(2) Uani 1 1 d D U . . .
F2_7 F 0.39961(5) 0.4696(4) 0.5238(3) 0.194(2) Uani 1 1 d D U . . .
F3_7 F 0.39749(5) 0.6061(5) 0.5194(3) 0.211(3) Uani 1 1 d D U . . .
F4_7 F 0.42686(10) 0.6751(6) 0.7442(4) 0.279(5) Uani 1 1 d D U . . .
F5_7 F 0.44342(7) 0.7195(5) 0.7247(4) 0.279(5) Uani 1 1 d D U . . .
F6_7 F 0.42689(8) 0.7710(5) 0.6765(4) 0.232(3) Uani 1 1 d D U . . .
O1_7 O 0.42622(4) 0.4943(3) 0.5404(2) 0.1037(13) Uani 1 1 d . U . . .
O2_7 O 0.44191(5) 0.5833(3) 0.6473(2) 0.1072(14) Uani 1 1 d . U . . .
C1_8 C 0.45959(8) 0.6147(5) 0.5294(4) 0.109(2) Uani 1 1 d D U . . .
C2_8 C 0.45968(9) 0.6866(6) 0.4804(5) 0.146(3) Uani 1 1 d D U . . .
F1_8 F 0.4549(4) 0.7600(14) 0.4976(11) 0.214(10) Uani 0.46(3) 1 d D U P G 1
F2_8 F 0.4534(3) 0.6732(14) 0.4230(8) 0.182(9) Uani 0.46(3) 1 d D U P G 1
F3_8 F 0.47092(13) 0.709(3) 0.4722(17) 0.229(11) Uani 0.46(3) 1 d D U P G 1
F1A_8 F 0.44853(15) 0.722(2) 0.4590(19) 0.242(10) Uani 0.54(3) 1 d D U P G 2
F2A_8 F 0.4623(3) 0.6522(13) 0.4262(9) 0.205(9) Uani 0.54(3) 1 d D U P G 2
F3A_8 F 0.4678(2) 0.7497(13) 0.4987(12) 0.205(9) Uani 0.54(3) 1 d D U P G 2
C3_8 C 0.47007(8) 0.6056(6) 0.5812(4) 0.125(2) Uani 1 1 d D U . . .
H3_8 H 0.476658 0.646825 0.583394 0.150 Uiso 1 1 calc R U . . .
C4_8 C 0.47132(7) 0.5385(6) 0.6302(4) 0.117(2) Uani 1 1 d D U . . .
C5_8 C 0.48322(8) 0.5391(8) 0.6807(5) 0.161(3) Uani 1 1 d D U . . .
F4_8 F 0.48588(19) 0.4629(11) 0.7090(12) 0.240(9) Uani 0.64(2) 1 d D U P H 1
F5_8 F 0.49331(13) 0.5650(18) 0.6617(8) 0.226(9) Uani 0.64(2) 1 d D U P H 1
F6_8 F 0.48212(14) 0.5941(15) 0.7291(7) 0.221(7) Uani 0.64(2) 1 d D U P H 1
F4A_8 F 0.4915(3) 0.486(3) 0.6611(15) 0.214(11) Uani 0.36(2) 1 d D U P H 2
F5A_8 F 0.4892(3) 0.6153(14) 0.690(2) 0.228(13) Uani 0.36(2) 1 d D U P H 2
F6A_8 F 0.4818(3) 0.505(3) 0.7359(10) 0.190(11) Uani 0.36(2) 1 d D U P H 2
O1_8 O 0.45004(5) 0.5657(3) 0.5194(2) 0.1096(14) Uani 1 1 d . U . . .
O2_8 O 0.46342(5) 0.4792(4) 0.6362(2) 0.1141(15) Uani 1 1 d . U . . .
C1_9 C 0.44127(7) 0.2944(5) 0.5308(3) 0.105(2) Uani 1 1 d D U . . .
C2_9 C 0.44273(10) 0.2317(6) 0.4758(4) 0.150(3) Uani 1 1 d D U . . .
C3_9 C 0.43527(8) 0.2624(5) 0.5801(3) 0.122(2) Uani 1 1 d D U . . .
H3_9 H 0.431293 0.206623 0.574867 0.147 Uiso 1 1 calc R U . . .
C4_9 C 0.43505(7) 0.3122(6) 0.6381(3) 0.111(2) Uani 1 1 d D U . . .
C5_9 C 0.42959(11) 0.2659(7) 0.6894(5) 0.182(4) Uani 1 1 d D U . . .
F1_9 F 0.44011(7) 0.2685(4) 0.4189(2) 0.207(3) Uani 1 1 d D U . . .
F2_9 F 0.43574(6) 0.1604(4) 0.4705(3) 0.185(2) Uani 1 1 d D U . . .
F3_9 F 0.45436(7) 0.2047(5) 0.4813(4) 0.234(3) Uani 1 1 d D U . . .
F4_9 F 0.42181(9) 0.3161(5) 0.7138(5) 0.270(4) Uani 1 1 d D U . . .
F5_9 F 0.42350(9) 0.1928(5) 0.6736(4) 0.284(5) Uani 1 1 d D U . . .
F6_9 F 0.43773(9) 0.2478(7) 0.7419(4) 0.278(4) Uani 1 1 d D U . . .
O1_9 O 0.44620(4) 0.3692(3) 0.52701(19) 0.0978(12) Uani 1 1 d . U . . .
O2_9 O 0.43906(5) 0.3879(3) 0.65177(19) 0.1049(14) Uani 1 1 d . U . . .
C1_10 C 0.38822(8) 0.8818(5) 0.5773(4) 0.109(2) Uani 1 1 d D U . . .
C2_10 C 0.38790(8) 0.8123(6) 0.6294(4) 0.141(3) Uani 1 1 d D U . . .
F1_10 F 0.39881(8) 0.7834(16) 0.6579(11) 0.238(8) Uani 0.74(2) 1 d D U P I 1
F2_10 F 0.3821(2) 0.7397(8) 0.6076(6) 0.211(7) Uani 0.74(2) 1 d D U P I 1
F3_10 F 0.3822(2) 0.8384(10) 0.6760(7) 0.200(6) Uani 0.74(2) 1 d D U P I 1
F1A_10 F 0.3920(6) 0.739(2) 0.6083(17) 0.185(13) Uani 0.26(2) 1 d D U P I 2
F2A_10 F 0.37687(19) 0.795(4) 0.644(3) 0.188(13) Uani 0.26(2) 1 d D U P I 2
F3A_10 F 0.3954(4) 0.831(2) 0.6848(13) 0.168(12) Uani 0.26(2) 1 d D U P I 2
C3_10 C 0.37650(8) 0.8985(5) 0.5365(4) 0.136(3) Uani 1 1 d D U . . .
H3_10 H 0.369495 0.865569 0.543323 0.163 Uiso 1 1 calc R U . . .
C4_10 C 0.37480(8) 0.9629(5) 0.4855(4) 0.118(2) Uani 1 1 d D U . . .
C5_10 C 0.36200(9) 0.9751(8) 0.4479(5) 0.187(4) Uani 1 1 d D U . . .
F4_10 F 0.35332(6) 0.9201(6) 0.4577(4) 0.291(5) Uani 1 1 d D U . . .
F5_10 F 0.36113(7) 0.9744(7) 0.3841(4) 0.263(4) Uani 1 1 d D U . . .
F6_10 F 0.35743(7) 1.0538(6) 0.4558(5) 0.263(4) Uani 1 1 d D U . . .
O1_10 O 0.39832(5) 0.9170(3) 0.5766(2) 0.1088(14) Uani 1 1 d . U . . .
O2_10 O 0.38286(5) 1.0119(3) 0.4696(2) 0.1122(15) Uani 1 1 d . U . . .
C1_11 C 0.39271(8) 1.1907(6) 0.5617(4) 0.122(2) Uani 1 1 d D U . . .
C2_11 C 0.38610(12) 1.2371(7) 0.6096(5) 0.183(3) Uani 1 1 d D U . . .
F1_11 F 0.3809(6) 1.224(6) 0.660(2) 0.264(16) Uani 0.106(18) 1 d D U P J 1
F2_11 F 0.3932(6) 1.307(4) 0.630(4) 0.293 Uani 0.1057 1 d D U P J 1
F3_11 F 0.3769(5) 1.274(5) 0.567(2) 0.181(14) Uani 0.106(18) 1 d D U P J 1
F1A_11 F 0.37685(10) 1.1865(7) 0.6229(7) 0.254(5) Uani 0.894(18) 1 d D U P J 2
F2A_11 F 0.39275(8) 1.2355(5) 0.6696(3) 0.195 Uani 0.8943 1 d D U P J 2
F3A_11 F 0.38205(17) 1.3157(8) 0.5983(8) 0.272(6) Uani 0.894(18) 1 d D U P J 2
C3_11 C 0.39380(9) 1.2371(6) 0.5041(4) 0.138(3) Uani 1 1 d D U . . .
H3_11 H 0.390526 1.295000 0.498441 0.165 Uiso 1 1 calc R U . . .
C4_11 C 0.39949(9) 1.2010(6) 0.4552(4) 0.124(2) Uani 1 1 d D U . . .
C5_11 C 0.40058(12) 1.2601(7) 0.3996(5) 0.196(4) Uani 1 1 d D U . . .
F4_11 F 0.39676(12) 1.2253(5) 0.3439(3) 0.290(5) Uani 1 1 d D U . . .
F5_11 F 0.41189(9) 1.2828(9) 0.3995(6) 0.393(8) Uani 1 1 d D U . . .
F6_11 F 0.39421(11) 1.3338(5) 0.3938(4) 0.275(4) Uani 1 1 d D U . . .
O1_11 O 0.39652(5) 1.1133(3) 0.5776(2) 0.1109(14) Uani 1 1 d . U . . .
O2_11 O 0.40388(5) 1.1245(4) 0.4520(2) 0.1168(15) Uani 1 1 d . U . . .
C1_12 C 0.41536(9) 0.8790(6) 0.4549(4) 0.121(2) Uani 1 1 d D U . . .
C2_12 C 0.41486(10) 0.8030(6) 0.4080(5) 0.160(3) Uani 1 1 d D U . . .
F1_12 F 0.40365(10) 0.7725(14) 0.3855(13) 0.243(9) Uani 0.57(2) 1 d D U P K 1
F2_12 F 0.4190(3) 0.8201(12) 0.3554(9) 0.229(9) Uani 0.57(2) 1 d D U P K 1
F3_12 F 0.42083(19) 0.7308(9) 0.4328(8) 0.190(7) Uani 0.57(2) 1 d D U P K 1
F1A_12 F 0.42565(16) 0.779(2) 0.3937(14) 0.215(10) Uani 0.43(2) 1 d D U P K 2
F2A_12 F 0.4090(4) 0.7368(16) 0.4279(15) 0.248(11) Uani 0.43(2) 1 d D U P K 2
F3A_12 F 0.4089(3) 0.8273(16) 0.3489(8) 0.201(10) Uani 0.43(2) 1 d D U P K 2
C3_12 C 0.42643(9) 0.8904(6) 0.5016(4) 0.134(3) Uani 1 1 d D U . . .
H3_12 H 0.433003 0.849713 0.501359 0.161 Uiso 1 1 calc R U . . .
C4_12 C 0.42833(8) 0.9588(6) 0.5487(4) 0.113(2) Uani 1 1 d D U . . .
C5_12 C 0.44075(9) 0.9655(8) 0.5921(5) 0.161(3) Uani 1 1 d D U . . .
F4_12 F 0.44104(7) 0.9921(8) 0.6502(4) 0.287(5) Uani 1 1 d D U . . .
F5_12 F 0.44752(8) 0.8938(6) 0.6022(5) 0.293(5) Uani 1 1 d D U . . .
F6_12 F 0.44840(7) 1.0171(7) 0.5714(5) 0.308(5) Uani 1 1 d D U . . .
O1_12 O 0.40601(6) 0.9264(4) 0.4480(2) 0.1196(16) Uani 1 1 d . U . . .
O2_12 O 0.42055(5) 1.0158(4) 0.5586(2) 0.1156(15) Uani 1 1 d . U . . .
N1_13 N 0.39759(9) 0.9969(6) 0.2822(3) 0.151(2) Uani 1 1 d D U . . .
N2_13 N 0.41641(8) 1.0336(5) 0.2783(3) 0.1522(19) Uani 1 1 d D U . . .
C1_13 C 0.40738(10) 1.0347(6) 0.3153(4) 0.149(2) Uani 1 1 d D U . . .
H1_13 H 0.408156 1.058674 0.357409 0.179 Uiso 1 1 calc R U . . .
C2_13 C 0.40009(10) 0.9717(7) 0.2240(4) 0.158(2) Uani 1 1 d D U . . .
H2_13 H 0.394444 0.942718 0.190866 0.189 Uiso 1 1 calc R U . . .
C3_13 C 0.41180(10) 0.9943(7) 0.2211(4) 0.158(2) Uani 1 1 d D U . . .
H3_13 H 0.415994 0.984812 0.186180 0.190 Uiso 1 1 calc R U . . .
C4_13 C 0.38603(10) 0.9866(8) 0.3059(5) 0.181(3) Uani 1 1 d D U . . .
H4A_13 H 0.379070 1.007063 0.272910 0.272 Uiso 1 1 calc R U . . .
H4B_13 H 0.386400 1.021472 0.345321 0.272 Uiso 1 1 calc R U . . .
H4C_13 H 0.384823 0.924433 0.315359 0.272 Uiso 1 1 calc R U . . .
C5_13 C 0.42905(9) 1.0685(7) 0.2996(5) 0.174(3) Uani 1 1 d D U . . .
H5A_13 H 0.428685 1.116208 0.331169 0.208 Uiso 1 1 calc R U . . .
H5AB_13 H 0.431812 1.095105 0.261816 0.208 Uiso 1 1 calc R U . . .
C6_13 C 0.43891(10) 1.0018(7) 0.3304(6) 0.202(3) Uani 1 1 d D U . . .
H6A_13 H 0.438494 0.949904 0.301684 0.243 Uiso 1 1 calc R U . . .
H6AB_13 H 0.436864 0.981690 0.371843 0.243 Uiso 1 1 calc R U . . .
C7_13 C 0.45238(9) 1.0373(9) 0.3434(8) 0.280(5) Uani 1 1 d D U . . .
H7A_13 H 0.455464 1.037665 0.302174 0.337 Uiso 1 1 calc R U . . .
H7AB_13 H 0.452266 1.099078 0.358346 0.337 Uiso 1 1 calc R U . . .
C8_13 C 0.46148(12) 0.9853(12) 0.3931(9) 0.367(6) Uani 1 1 d D U . . .
H8A_13 H 0.461537 0.923439 0.378299 0.440 Uiso 1 1 calc R U . . .
H8AB_13 H 0.458430 0.985396 0.434390 0.440 Uiso 1 1 calc R U . . .
C9_13 C 0.47502(13) 1.0205(17) 0.4057(9) 0.437(6) Uani 1 1 d D U . . .
H9A_13 H 0.476157 1.062279 0.442364 0.524 Uiso 1 1 calc R U . . .
H9AB_13 H 0.480849 0.970780 0.417757 0.524 Uiso 1 1 calc R U . . .
C10_13 C 0.47809(16) 1.0670(18) 0.3458(10) 0.487(7) Uani 1 1 d D U . . .
H10A_13 H 0.476860 1.024366 0.309640 0.585 Uiso 1 1 calc R U . . .
H10B_13 H 0.472014 1.115247 0.333663 0.585 Uiso 1 1 calc R U . . .
C11_13 C 0.49122(17) 1.1057(14) 0.3527(6) 0.530(7) Uani 1 1 d D U . . .
H11A_13 H 0.493477 1.107108 0.309386 0.636 Uiso 1 1 calc R U . . .
H11B_13 H 0.490988 1.167421 0.367601 0.636 Uiso 1 1 calc R U . . .
C12_13 C 0.50150(15) 1.0574(17) 0.3987(12) 0.558(7) Uani 1 1 d D U . . .
H12A_13 H 0.500792 0.993518 0.389329 0.670 Uiso 1 1 calc R U . . .
H12B_13 H 0.500262 1.066269 0.443579 0.670 Uiso 1 1 calc R U . . .
C13_13 C 0.51467(16) 1.088(2) 0.3935(8) 0.576(7) Uani 1 1 d D U . . .
H13A_13 H 0.517596 1.130140 0.429236 0.691 Uiso 1 1 calc R U . . .
H13B_13 H 0.520297 1.036787 0.399959 0.691 Uiso 1 1 calc R U . . .
C14_13 C 0.515876 1.133106 0.329470 0.602 Uani 1 1 d D U . . .
H14A_13 H 0.524684 1.142856 0.328464 0.904 Uiso 1 1 d R U . . .
H14B_13 H 0.511532 1.189786 0.326406 0.904 Uiso 1 1 d R U . . .
H14C_13 H 0.512177 1.095755 0.292983 0.904 Uiso 1 1 d R U . . .
N1_14 N 0.44027(9) 0.5000(6) 0.3510(3) 0.153(2) Uani 1 1 d D U . . .
N2_14 N 0.45861(9) 0.4543(6) 0.3574(4) 0.179(2) Uani 1 1 d D U . . .
C1_14 C 0.44926(10) 0.4585(7) 0.3893(4) 0.161(2) Uani 1 1 d D U . . .
H1_14 H 0.449109 0.436154 0.431179 0.193 Uiso 1 1 calc R U . . .
C2_14 C 0.44381(11) 0.5217(7) 0.2952(4) 0.170(2) Uani 1 1 d D U . . .
H2_14 H 0.438850 0.550700 0.259544 0.204 Uiso 1 1 calc R U . . .
C3_14 C 0.45543(11) 0.4954(8) 0.2990(4) 0.174(2) Uani 1 1 d D U . . .
H3_14 H 0.460513 0.503350 0.267643 0.209 Uiso 1 1 calc R U . . .
C4_14 C 0.42816(10) 0.5160(8) 0.3698(5) 0.180(3) Uani 1 1 d D U . . .
H4A_14 H 0.422525 0.466969 0.354924 0.270 Uiso 1 1 calc R U . . .
H4B_14 H 0.424588 0.570848 0.350011 0.270 Uiso 1 1 calc R U . . .
H4C_14 H 0.429319 0.520732 0.416890 0.270 Uiso 1 1 calc R U . . .
C5_14 C 0.46999(10) 0.3992(9) 0.3761(5) 0.211(3) Uani 1 1 d D U . . .
H5A_14 H 0.475516 0.410078 0.344772 0.254 Uiso 1 1 calc R U . . .
H5AB_14 H 0.467502 0.336442 0.372247 0.254 Uiso 1 1 calc R U . . .
C6_14 C 0.47735(12) 0.4146(8) 0.4434(5) 0.240(3) Uani 1 1 d D U . . .
H6A_14 H 0.471644 0.408673 0.474422 0.289 Uiso 1 1 calc R U . . .
H6AB_14 H 0.480441 0.475963 0.446062 0.289 Uiso 1 1 calc R U . . .
C7_14 C 0.48856(11) 0.3525(12) 0.4651(5) 0.295(5) Uani 1 1 d D U . . .
H7A_14 H 0.487734 0.301130 0.435699 0.354 Uiso 1 1 calc R U . . .
H7AB_14 H 0.496279 0.384022 0.460851 0.354 Uiso 1 1 calc R U . . .
C8_14 C 0.48982(14) 0.3195(13) 0.5343(6) 0.339(5) Uani 1 1 d D U . . .
H8A_14 H 0.488430 0.369827 0.561902 0.406 Uiso 1 1 calc R U . . .
H8AB_14 H 0.483112 0.276225 0.535653 0.406 Uiso 1 1 calc R U . . .
C9_14 C 0.50216(16) 0.2769(14) 0.5637(7) 0.379(6) Uani 1 1 d D U . . .
H9A_14 H 0.508584 0.298689 0.540220 0.455 Uiso 1 1 calc R U . . .
H9AB_14 H 0.501398 0.212553 0.556325 0.455 Uiso 1 1 calc R U . . .
C10_14 C 0.50672(19) 0.2927(14) 0.6356(7) 0.404(6) Uani 1 1 d D U . . .
H10A_14 H 0.499407 0.293191 0.657016 0.485 Uiso 1 1 calc R U . . .
H10B_14 H 0.510528 0.352025 0.641187 0.485 Uiso 1 1 calc R U . . .
C11_14 C 0.5162(2) 0.2260(13) 0.6708(8) 0.422(7) Uani 1 1 d D U . . .
H11A_14 H 0.511827 0.169579 0.674542 0.507 Uiso 1 1 calc R U . . .
H11B_14 H 0.522573 0.215255 0.644320 0.507 Uiso 1 1 calc R U . . .
C12_14 C 0.5225(2) 0.2551(12) 0.7378(8) 0.433(7) Uani 1 1 d D U . . .
H12A_14 H 0.516216 0.283184 0.759024 0.519 Uiso 1 1 calc R U . . .
H12B_14 H 0.528711 0.300922 0.732666 0.519 Uiso 1 1 calc R U . . .
C13_14 C 0.5291(2) 0.1852(15) 0.7832(9) 0.440(8) Uani 1 1 d D U . . .
H13A_14 H 0.538183 0.187754 0.783182 0.528 Uiso 1 1 calc R U . . .
H13B_14 H 0.526109 0.126304 0.767390 0.528 Uiso 1 1 calc R U . . .
C14_14 C 0.5270(3) 0.1977(18) 0.8524(9) 0.462(9) Uani 1 1 d D U . . .
H14A_14 H 0.529598 0.144558 0.877674 0.692 Uiso 1 1 calc R U . . .
H14B_14 H 0.518122 0.208363 0.851546 0.692 Uiso 1 1 calc R U . . .
H14C_14 H 0.531827 0.248166 0.872196 0.692 Uiso 1 1 calc R U . . .
N1_15 N 0.35445(8) 0.4889(5) 0.9871(3) 0.1314(18) Uani 1 1 d D U . . .
N2_15 N 0.33511(8) 0.4657(5) 0.9471(3) 0.1342(17) Uani 1 1 d D U . . .
C1_15 C 0.34395(9) 0.4609(6) 1.0013(3) 0.1301(19) Uani 1 1 d D U . . .
H1_15 H 0.342770 0.440921 1.042366 0.156 Uiso 1 1 calc R U . . .
C2_15 C 0.35237(10) 0.5148(6) 0.9243(4) 0.141(2) Uani 1 1 d D U . . .
H2_15 H 0.358356 0.539431 0.902203 0.170 Uiso 1 1 calc R U . . .
C3_15 C 0.34041(10) 0.4995(6) 0.8990(4) 0.141(2) Uani 1 1 d D U . . .
H3_15 H 0.336386 0.510246 0.855725 0.170 Uiso 1 1 calc R U . . .
C4_15 C 0.36634(9) 0.4938(7) 1.0342(4) 0.160(3) Uani 1 1 d D U . . .
H4A_15 H 0.373275 0.497511 1.011005 0.241 Uiso 1 1 calc R U . . .
H4B_15 H 0.367278 0.441093 1.061455 0.241 Uiso 1 1 calc R U . . .
H4C_15 H 0.366310 0.546204 1.061346 0.241 Uiso 1 1 calc R U . . .
C5_15 C 0.32221(8) 0.4392(6) 0.9419(4) 0.158(2) Uani 1 1 d D U . . .
H5A_15 H 0.322014 0.381627 0.963613 0.189 Uiso 1 1 calc R U . . .
H5AB_15 H 0.318578 0.430645 0.895610 0.189 Uiso 1 1 calc R U . . .
C6_15 C 0.31397(8) 0.5032(6) 0.9704(5) 0.167(3) Uani 1 1 d D U . . .
H6A_15 H 0.314979 0.562593 0.952721 0.200 Uiso 1 1 calc R U . . .
H6AB_15 H 0.316962 0.505995 1.017671 0.200 Uiso 1 1 calc R U . . .
C7_15 C 0.30008(8) 0.4805(8) 0.9576(6) 0.224(4) Uani 1 1 d D U . . .
H7A_15 H 0.297018 0.479101 0.910300 0.269 Uiso 1 1 calc R U . . .
H7AB_15 H 0.299058 0.420694 0.974435 0.269 Uiso 1 1 calc R U . . .
C8_15 C 0.29198(9) 0.5440(9) 0.9875(7) 0.252(4) Uani 1 1 d D U . . .
H8A_15 H 0.292736 0.603930 0.970191 0.303 Uiso 1 1 calc R U . . .
H8AB_15 H 0.294934 0.546071 1.034882 0.303 Uiso 1 1 calc R U . . .
C9_15 C 0.27831(10) 0.5156(6) 0.9730(7) 0.290(4) Uani 1 1 d D U . . .
H9A_15 H 0.275104 0.521743 0.926066 0.348 Uiso 1 1 calc R U . . .
H9AB_15 H 0.277792 0.452611 0.984207 0.348 Uiso 1 1 calc R U . . .
C10_15 C 0.27000(13) 0.5685(9) 1.0095(9) 0.366(5) Uani 1 1 d D U . . .
H10A_15 H 0.268340 0.626881 0.988799 0.439 Uiso 1 1 calc R U . . .
H10B_15 H 0.274464 0.578144 1.054390 0.439 Uiso 1 1 calc R U . . .
C11_15 C 0.25753(13) 0.5224(8) 1.0111(11) 0.423(5) Uani 1 1 d D U . . .
H11A_15 H 0.252500 0.521050 0.966835 0.507 Uiso 1 1 calc R U . . .
H11B_15 H 0.252879 0.557015 1.038525 0.507 Uiso 1 1 calc R U . . .
C12_15 C 0.25923(18) 0.4276(7) 1.0374(6) 0.468(5) Uani 1 1 d D U . . .
H12A_15 H 0.267999 0.420788 1.059493 0.562 Uiso 1 1 calc R U . . .
H12B_15 H 0.253993 0.420508 1.070513 0.562 Uiso 1 1 calc R U . . .
C13_15 C 0.256174 0.351987 0.988859 0.483 Uani 1 1 d D U . . .
H13A_15 H 0.248843 0.320211 0.998509 0.579 Uiso 1 1 calc R U . . .
H13B_15 H 0.253745 0.377735 0.945154 0.579 Uiso 1 1 calc R U . . .
C14_15 C 0.266478 0.285037 0.987169 0.548 Uani 1 1 d D U . . .
H14A_15 H 0.263830 0.243552 0.951645 0.822 Uiso 1 1 calc R U . . .
H14B_15 H 0.268210 0.252845 1.028162 0.822 Uiso 1 1 calc R U . . .
H14C_15 H 0.274017 0.315676 0.980615 0.822 Uiso 1 1 calc R U . . .
N1_16 N 0.31540(13) 0.9824(7) 0.9698(7) 0.233(3) Uani 1 1 d D U . . .
N2_16 N 0.29624(13) 1.0148(9) 0.9379(7) 0.251(3) Uani 1 1 d D U . . .
C1_16 C 0.30612(14) 0.9745(10) 0.9179(7) 0.238(3) Uani 1 1 d D U . . .
H1_16 H 0.306361 0.947662 0.877425 0.285 Uiso 1 1 calc R U . . .
C2_16 C 0.31198(15) 1.0139(10) 1.0173(7) 0.240(4) Uani 1 1 d D U . . .
H2_16 H 0.317120 1.021491 1.058562 0.288 Uiso 1 1 calc R U . . .
C3_16 C 0.29996(15) 1.0357(10) 1.0024(7) 0.241(3) Uani 1 1 d D U . . .
H3_16 H 0.295014 1.060373 1.030315 0.289 Uiso 1 1 calc R U . . .
C4_16 C 0.32800(14) 0.9518(11) 0.9648(8) 0.274(5) Uani 1 1 d D U . . .
H4A_16 H 0.327607 0.890109 0.950849 0.411 Uiso 1 1 calc R U . . .
H4B_16 H 0.333511 0.956931 1.006988 0.411 Uiso 1 1 calc R U . . .
H4C_16 H 0.331225 0.987944 0.933157 0.411 Uiso 1 1 calc R U . . .
C5_16 C 0.28360(14) 1.0004(9) 0.9064(8) 0.275(4) Uani 1 1 d D U . . .
H5A_16 H 0.279468 0.956780 0.930139 0.330 Uiso 1 1 calc R U . . .
H5AB_16 H 0.283147 0.979903 0.861462 0.330 Uiso 1 1 calc R U . . .
C6_16 C 0.27771(15) 1.0918(10) 0.9080(7) 0.306(4) Uani 1 1 d D U . . .
H6A_16 H 0.268592 1.086003 0.894264 0.367 Uiso 1 1 calc R U . . .
H6AB_16 H 0.279353 1.113217 0.953200 0.367 Uiso 1 1 calc R U . . .
C7_16 C 0.28235(13) 1.1611(9) 0.8656(10) 0.342(5) Uani 1 1 d D U . . .
H7A_16 H 0.286720 1.130672 0.834788 0.411 Uiso 1 1 calc R U . . .
H7AB_16 H 0.288488 1.199074 0.893348 0.411 Uiso 1 1 calc R U . . .
C8_16 C 0.27215(14) 1.2199(11) 0.8271(6) 0.369(6) Uani 1 1 d D U . . .
H8A_16 H 0.267403 1.186001 0.790438 0.443 Uiso 1 1 calc R U . . .
H8AB_16 H 0.266319 1.238064 0.855232 0.443 Uiso 1 1 calc R U . . .
C9_16 C 0.27767(15) 1.3008(10) 0.8016(11) 0.372(5) Uani 1 1 d D U . . .
H9A_16 H 0.283268 1.281053 0.772640 0.447 Uiso 1 1 calc R U . . .
H9AB_16 H 0.282887 1.331118 0.838670 0.447 Uiso 1 1 calc R U . . .
C10_16 C 0.26867(15) 1.3686(11) 0.7649(11) 0.387(6) Uani 1 1 d D U . . .
H10A_16 H 0.265978 1.349801 0.719459 0.464 Uiso 1 1 calc R U . . .
H10B_16 H 0.261202 1.373540 0.784855 0.464 Uiso 1 1 calc R U . . .
C11_16 C 0.27522(18) 1.4575(10) 0.7673(11) 0.392(6) Uani 1 1 d D U . . .
H11A_16 H 0.276544 1.479250 0.812363 0.470 Uiso 1 1 calc R U . . .
H11B_16 H 0.283528 1.447981 0.756402 0.470 Uiso 1 1 calc R U . . .
C12_16 C 0.2687(2) 1.5294(10) 0.7235(10) 0.409(6) Uani 1 1 d D U . . .
H12A_16 H 0.259651 1.526156 0.722515 0.491 Uiso 1 1 calc R U . . .
H12B_16 H 0.270140 1.519837 0.679051 0.491 Uiso 1 1 calc R U . . .
C13_16 C 0.2734(2) 1.6210(11) 0.7466(11) 0.411(6) Uani 1 1 d D U . . .
H13A_16 H 0.273166 1.627110 0.793024 0.494 Uiso 1 1 calc R U . . .
H13B_16 H 0.282216 1.627047 0.741606 0.494 Uiso 1 1 calc R U . . .
C14_16 C 0.2657(2) 1.6945(12) 0.7089(13) 0.458(9) Uani 1 1 d D U . . .
H14A_16 H 0.258815 1.709763 0.730256 0.686 Uiso 1 1 calc R U . . .
H14B_16 H 0.262470 1.674480 0.664793 0.686 Uiso 1 1 calc R U . . .
H14C_16 H 0.271003 1.746381 0.707543 0.686 Uiso 1 1 calc R U . . .


_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
Co2 O1_7 2.034(5) . ?
Co2 O2_7 2.046(5) . ?
Co2 O2_9 2.058(5) . ?
Co2 O1_9 2.076(4) . ?
Co2 O1_8 2.076(5) . ?
Co2 O2_8 2.086(5) . ?
Co1 O1_1 2.035(5) . ?
Co1 O2_1 2.053(5) . ?
Co1 O1_3 2.062(4) . ?
Co1 O2_2 2.065(5) . ?
Co1 O1_2 2.070(5) . ?
Co1 O2_3 2.078(5) . ?
Co3 O2_10 2.050(5) . ?
Co3 O1_11 2.060(5) . ?
Co3 O1_10 2.064(5) . ?
Co3 O1_12 2.060(5) . ?
Co3 O2_12 2.067(5) . ?
Co3 O2_11 2.072(5) . ?
Co4 O1_4 2.039(5) . ?
Co4 O1_5 2.057(5) . ?
Co4 O2_4 2.063(5) . ?
Co4 O2_6 2.064(5) . ?
Co4 O2_5 2.064(6) . ?
Co4 O1_6 2.065(5) . ?
C1_1 O1_1 1.237(8) . ?
C1_1 C3_1 1.425(8) . ?
C1_1 C2_1 1.487(9) . ?
C2_1 F3_1 1.268(12) . ?
C2_1 F1A_1 1.277(11) . ?
C2_1 F1_1 1.284(8) . ?
C2_1 F2_1 1.293(12) . ?
C2_1 F2A_1 1.312(11) . ?
C2_1 F3A_1 1.334(11) . ?
C3_1 C4_1 1.385(9) . ?
C3_1 H3_1 0.9300 . ?
C4_1 O2_1 1.240(8) . ?
C4_1 C5_1 1.489(9) . ?
C5_1 F5A_1 1.281(12) . ?
C5_1 F6_1 1.289(11) . ?
C5_1 F6A_1 1.288(12) . ?
C5_1 F4_1 1.289(11) . ?
C5_1 F5_1 1.301(10) . ?
C5_1 F4A_1 1.303(12) . ?
C1_2 O1_2 1.238(8) . ?
C1_2 C3_2 1.397(8) . ?
C1_2 C2_2 1.484(8) . ?
C2_2 F1_2 1.280(7) . ?
C2_2 F3_2 1.287(10) . ?
C2_2 F2_2 1.285(10) . ?
C2_2 F1A_2 1.285(12) . ?
C2_2 F2A_2 1.293(12) . ?
C2_2 F3A_2 1.297(12) . ?
C3_2 C4_2 1.406(8) . ?
C3_2 H3_2 0.9300 . ?
C4_2 O2_2 1.224(7) . ?
C4_2 C5_2 1.483(8) . ?
C5_2 F5_2 1.284(12) . ?
C5_2 F6_2 1.291(12) . ?
C5_2 F4_2 1.298(13) . ?
C5_2 F4A_2 1.301(9) . ?
C5_2 F5A_2 1.307(10) . ?
C5_2 F6A_2 1.312(10) . ?
C1_3 O1_3 1.219(8) . ?
C1_3 C3_3 1.381(8) . ?
C1_3 C2_3 1.496(9) . ?
C2_3 F3A_3 1.260(13) . ?
C2_3 F3_3 1.281(10) . ?
C2_3 F1_3 1.295(7) . ?
C2_3 F1A_3 1.305(13) . ?
C2_3 F2_3 1.328(10) . ?
C2_3 F2A_3 1.341(13) . ?
C3_3 C4_3 1.397(9) . ?
C3_3 H3_3 0.9300 . ?
C4_3 O2_3 1.218(9) . ?
C4_3 C5_3 1.504(9) . ?
C5_3 F4A_3 1.274(13) . ?
C5_3 F4_3 1.280(12) . ?
C5_3 F6A_3 1.283(13) . ?
C5_3 F5_3 1.291(12) . ?
C5_3 F5A_3 1.350(13) . ?
C5_3 F6_3 1.365(11) . ?
C1_4 O1_4 1.227(7) . ?
C1_4 C3_4 1.394(8) . ?
C1_4 C2_4 1.492(9) . ?
C2_4 F3_4 1.296(8) . ?
C2_4 F1_4 1.296(6) . ?
C2_4 F2_4 1.307(8) . ?
C3_4 C4_4 1.393(8) . ?
C3_4 H3_4 0.9300 . ?
C4_4 O2_4 1.223(8) . ?
C4_4 C5_4 1.499(9) . ?
C5_4 F6_4 1.258(9) . ?
C5_4 F4_4 1.277(9) . ?
C5_4 F5_4 1.290(9) . ?
C1_5 O1_5 1.203(9) . ?
C1_5 C3_5 1.401(9) . ?
C1_5 C2_5 1.473(10) . ?
C2_5 F2_5 1.270(10) . ?
C2_5 F3_5 1.272(10) . ?
C2_5 F1_5 1.279(7) . ?
C3_5 C4_5 1.407(9) . ?
C3_5 H3_5 0.9300 . ?
C4_5 O2_5 1.218(10) . ?
C4_5 C5_5 1.471(11) . ?
C5_5 F5_5 1.266(11) . ?
C5_5 F4_5 1.278(11) . ?
C5_5 F6_5 1.286(11) . ?
C1_6 O1_6 1.214(9) . ?
C1_6 C3_6 1.385(9) . ?
C1_6 C2_6 1.481(10) . ?
C2_6 F2_6 1.266(10) . ?
C2_6 F1_6 1.268(7) . ?
C2_6 F3_6 1.276(11) . ?
C3_6 C4_6 1.391(9) . ?
C3_6 H3_6 0.9300 . ?
C4_6 O2_6 1.231(9) . ?
C4_6 C5_6 1.460(10) . ?
C5_6 F4_6 1.241(10) . ?
C5_6 F5_6 1.262(11) . ?
C5_6 F6_6 1.279(12) . ?
C1_7 O1_7 1.241(8) . ?
C1_7 C3_7 1.396(8) . ?
C1_7 C2_7 1.497(8) . ?
C2_7 F3_7 1.278(8) . ?
C2_7 F1_7 1.282(6) . ?
C2_7 F2_7 1.317(8) . ?
C3_7 C4_7 1.402(9) . ?
C3_7 H3_7 0.9300 . ?
C4_7 O2_7 1.237(8) . ?
C4_7 C5_7 1.480(9) . ?
C5_7 F5_7 1.247(9) . ?
C5_7 F4_7 1.282(10) . ?
C5_7 F6_7 1.297(9) . ?
C1_8 O1_8 1.243(8) . ?
C1_8 C3_8 1.405(9) . ?
C1_8 C2_8 1.475(9) . ?
C2_8 F2_8 1.266(11) . ?
C2_8 F3A_8 1.285(12) . ?
C2_8 F1_8 1.285(8) . ?
C2_8 F3_8 1.294(12) . ?
C2_8 F1A_8 1.303(11) . ?
C2_8 F2A_8 1.308(11) . ?
C3_8 C4_8 1.410(9) . ?
C3_8 H3_8 0.9300 . ?
C4_8 O2_8 1.245(9) . ?
C4_8 C5_8 1.488(9) . ?
C5_8 F5_8 1.278(10) . ?
C5_8 F6A_8 1.283(13) . ?
C5_8 F4_8 1.284(11) . ?
C5_8 F5A_8 1.297(13) . ?
C5_8 F4A_8 1.312(13) . ?
C5_8 F6_8 1.316(11) . ?
C1_9 O1_9 1.241(8) . ?
C1_9 C3_9 1.389(8) . ?
C1_9 C2_9 1.500(8) . ?
C2_9 F1_9 1.279(7) . ?
C2_9 F2_9 1.292(8) . ?
C2_9 F3_9 1.296(9) . ?
C3_9 C4_9 1.413(8) . ?
C3_9 H3_9 0.9300 . ?
C4_9 O2_9 1.220(8) . ?
C4_9 C5_9 1.474(9) . ?
C5_9 F5_9 1.279(9) . ?
C5_9 F6_9 1.286(10) . ?
C5_9 F4_9 1.290(10) . ?
C1_10 O1_10 1.206(8) . ?
C1_10 C3_10 1.397(9) . ?
C1_10 C2_10 1.497(8) . ?
C2_10 F1_10 1.282(7) . ?
C2_10 F1A_10 1.282(13) . ?
C2_10 F2_10 1.284(10) . ?
C2_10 F3_10 1.290(10) . ?
C2_10 F2A_10 1.297(13) . ?
C2_10 F3A_10 1.299(13) . ?
C3_10 C4_10 1.410(8) . ?
C3_10 H3_10 0.9300 . ?
C4_10 O2_10 1.222(8) . ?
C4_10 C5_10 1.456(10) . ?
C5_10 F4_10 1.284(9) . ?
C5_10 F6_10 1.292(10) . ?
C5_10 F5_10 1.303(10) . ?
C1_11 O1_11 1.245(8) . ?
C1_11 C3_11 1.398(9) . ?
C1_11 C2_11 1.491(9) . ?
C2_11 F1_11 1.283(9) . ?
C2_11 F2_11 1.306(14) . ?
C2_11 F3A_11 1.256(9) . ?
C2_11 F3_11 1.307(14) . ?
C2_11 F1A_11 1.315(11) . ?
C2_11 F2A_11 1.308(10) . ?
C3_11 C4_11 1.384(9) . ?
C3_11 H3_11 0.9300 . ?
C4_11 O2_11 1.238(9) . ?
C4_11 C5_11 1.469(9) . ?
C5_11 F4_11 1.258(10) . ?
C5_11 F5_11 1.260(10) . ?
C5_11 F6_11 1.285(10) . ?
C1_12 O1_12 1.212(9) . ?
C1_12 C3_12 1.391(9) . ?
C1_12 C2_12 1.485(9) . ?
C2_12 F2_12 1.274(11) . ?
C2_12 F2A_12 1.278(12) . ?
C2_12 F1_12 1.287(8) . ?
C2_12 F1A_12 1.297(12) . ?
C2_12 F3_12 1.305(10) . ?
C2_12 F3A_12 1.317(12) . ?
C3_12 C4_12 1.397(9) . ?
C3_12 H3_12 0.9300 . ?
C4_12 O2_12 1.233(8) . ?
C4_12 C5_12 1.463(9) . ?
C5_12 F6_12 1.257(9) . ?
C5_12 F4_12 1.257(9) . ?
C5_12 F5_12 1.284(10) . ?
N1_13 C1_13 1.271(10) . ?
N1_13 C2_13 1.334(9) . ?
N1_13 C4_13 1.424(10) . ?
N2_13 C3_13 1.327(9) . ?
N2_13 C1_13 1.341(9) . ?
N2_13 C5_13 1.442(9) . ?
C1_13 H1_13 0.9300 . ?
C2_13 C3_13 1.313(11) . ?
C2_13 H2_13 0.9300 . ?
C3_13 H3_13 0.9300 . ?
C4_13 H4A_13 0.9600 . ?
C4_13 H4B_13 0.9600 . ?
C4_13 H4C_13 0.9600 . ?
C5_13 C6_13 1.501(6) . ?
C5_13 H5A_13 0.9700 . ?
C5_13 H5AB_13 0.9700 . ?
C6_13 C7_13 1.514(6) . ?
C6_13 H6A_13 0.9700 . ?
C6_13 H6AB_13 0.9700 . ?
C7_13 C8_13 1.493(7) . ?
C7_13 H7A_13 0.9700 . ?
C7_13 H7AB_13 0.9700 . ?
C8_13 C9_13 1.519(7) . ?
C8_13 H8A_13 0.9700 . ?
C8_13 H8AB_13 0.9700 . ?
C9_13 C10_13 1.508(8) . ?
C9_13 H9A_13 0.9700 . ?
C9_13 H9AB_13 0.9700 . ?
C10_13 C11_13 1.504(7) . ?
C10_13 H10A_13 0.9700 . ?
C10_13 H10B_13 0.9700 . ?
C11_13 C12_13 1.497(8) . ?
C11_13 H11A_13 0.9700 . ?
C11_13 H11B_13 0.9700 . ?
C12_13 C13_13 1.509(7) . ?
C12_13 H12A_13 0.9700 . ?
C12_13 H12B_13 0.9700 . ?
C13_13 C14_13 1.509(8) . ?
C13_13 H13A_13 0.9700 . ?
C13_13 H13B_13 0.9700 . ?
C14_13 H14A_13 0.9600 . ?
C14_13 H14B_13 0.9600 . ?
C14_13 H14C_13 0.9600 . ?
N1_14 C1_14 1.283(9) . ?
N1_14 C2_14 1.320(9) . ?
N1_14 C4_14 1.444(10) . ?
N2_14 C1_14 1.301(9) . ?
N2_14 C3_14 1.338(9) . ?
N2_14 C5_14 1.460(10) . ?
C1_14 H1_14 0.9300 . ?
C2_14 C3_14 1.294(11) . ?
C2_14 H2_14 0.9300 . ?
C3_14 H3_14 0.9300 . ?
C4_14 H4A_14 0.9600 . ?
C4_14 H4B_14 0.9600 . ?
C4_14 H4C_14 0.9600 . ?
C5_14 C6_14 1.482(6) . ?
C5_14 H5A_14 0.9700 . ?
C5_14 H5AB_14 0.9700 . ?
C6_14 C7_14 1.515(6) . ?
C6_14 H6A_14 0.9700 . ?
C6_14 H6AB_14 0.9700 . ?
C7_14 C8_14 1.493(7) . ?
C7_14 H7A_14 0.9700 . ?
C7_14 H7AB_14 0.9700 . ?
C8_14 C9_14 1.490(7) . ?
C8_14 H8A_14 0.9700 . ?
C8_14 H8AB_14 0.9700 . ?
C9_14 C10_14 1.493(8) . ?
C9_14 H9A_14 0.9700 . ?
C9_14 H9AB_14 0.9700 . ?
C10_14 C11_14 1.504(8) . ?
C10_14 H10A_14 0.9700 . ?
C10_14 H10B_14 0.9700 . ?
C11_14 C12_14 1.487(8) . ?
C11_14 H11A_14 0.9700 . ?
C11_14 H11B_14 0.9700 . ?
C12_14 C13_14 1.487(8) . ?
C12_14 H12A_14 0.9700 . ?
C12_14 H12B_14 0.9700 . ?
C13_14 C14_14 1.503(8) . ?
C13_14 H13A_14 0.9700 . ?
C13_14 H13B_14 0.9700 . ?
C14_14 H14A_14 0.9600 . ?
C14_14 H14B_14 0.9600 . ?
C14_14 H14C_14 0.9600 . ?
N1_15 C1_15 1.285(9) . ?
N1_15 C2_15 1.331(8) . ?
N1_15 C4_15 1.453(9) . ?
N2_15 C1_15 1.326(9) . ?
N2_15 C3_15 1.333(8) . ?
N2_15 C5_15 1.423(9) . ?
C1_15 H1_15 0.9300 . ?
C2_15 C3_15 1.311(10) . ?
C2_15 H2_15 0.9300 . ?
C3_15 H3_15 0.9300 . ?
C4_15 H4A_15 0.9600 . ?
C4_15 H4B_15 0.9600 . ?
C4_15 H4C_15 0.9600 . ?
C5_15 C6_15 1.493(5) . ?
C5_15 H5A_15 0.9700 . ?
C5_15 H5AB_15 0.9700 . ?
C6_15 C7_15 1.502(6) . ?
C6_15 H6A_15 0.9700 . ?
C6_15 H6AB_15 0.9700 . ?
C7_15 C8_15 1.494(7) . ?
C7_15 H7A_15 0.9700 . ?
C7_15 H7AB_15 0.9700 . ?
C8_15 C9_15 1.501(7) . ?
C8_15 H8A_15 0.9700 . ?
C8_15 H8AB_15 0.9700 . ?
C9_15 C10_15 1.495(7) . ?
C9_15 H9A_15 0.9700 . ?
C9_15 H9AB_15 0.9700 . ?
C10_15 C11_15 1.510(7) . ?
C10_15 H10A_15 0.9700 . ?
C10_15 H10B_15 0.9700 . ?
C11_15 C12_15 1.511(8) . ?
C11_15 H11A_15 0.9700 . ?
C11_15 H11B_15 0.9700 . ?
C12_15 C13_15 1.501(7) . ?
C12_15 H12A_15 0.9700 . ?
C12_15 H12B_15 0.9700 . ?
C13_15 C14_15 1.4934 . ?
C13_15 H13A_15 0.9700 . ?
C13_15 H13B_15 0.9700 . ?
C14_15 H14A_15 0.9600 . ?
C14_15 H14B_15 0.9600 . ?
C14_15 H14C_15 0.9600 . ?
N1_16 C2_16 1.207(12) . ?
N1_16 C1_16 1.323(13) . ?
N1_16 C4_16 1.448(12) . ?
N2_16 C3_16 1.353(12) . ?
N2_16 C1_16 1.350(12) . ?
N2_16 C5_16 1.405(13) . ?
C1_16 H1_16 0.9300 . ?
C2_16 C3_16 1.308(13) . ?
C2_16 H2_16 0.9300 . ?
C3_16 H3_16 0.9300 . ?
C4_16 H4A_16 0.9600 . ?
C4_16 H4B_16 0.9600 . ?
C4_16 H4C_16 0.9600 . ?
C5_16 C6_16 1.502(6) . ?
C5_16 H5A_16 0.9700 . ?
C5_16 H5AB_16 0.9700 . ?
C6_16 C7_16 1.498(6) . ?
C6_16 H6A_16 0.9700 . ?
C6_16 H6AB_16 0.9700 . ?
C7_16 C8_16 1.505(8) . ?
C7_16 H7A_16 0.9700 . ?
C7_16 H7AB_16 0.9700 . ?
C8_16 C9_16 1.482(7) . ?
C8_16 H8A_16 0.9700 . ?
C8_16 H8AB_16 0.9700 . ?
C9_16 C10_16 1.500(8) . ?
C9_16 H9A_16 0.9700 . ?
C9_16 H9AB_16 0.9700 . ?
C10_16 C11_16 1.494(8) . ?
C10_16 H10A_16 0.9700 . ?
C10_16 H10B_16 0.9700 . ?
C11_16 C12_16 1.487(8) . ?
C11_16 H11A_16 0.9700 . ?
C11_16 H11B_16 0.9700 . ?
C12_16 C13_16 1.499(8) . ?
C12_16 H12A_16 0.9700 . ?
C12_16 H12B_16 0.9700 . ?
C13_16 C14_16 1.497(8) . ?
C13_16 H13A_16 0.9700 . ?
C13_16 H13B_16 0.9700 . ?
C14_16 H14A_16 0.9600 . ?
C14_16 H14B_16 0.9600 . ?
C14_16 H14C_16 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
O1_7 Co2 O2_7 88.20(19) . . ?
O1_7 Co2 O2_9 90.89(19) . . ?
O2_7 Co2 O2_9 91.00(19) . . ?
O1_7 Co2 O1_9 89.46(18) . . ?
O2_7 Co2 O1_9 176.67(19) . . ?
O2_9 Co2 O1_9 86.68(18) . . ?
O1_7 Co2 O1_8 88.8(2) . . ?
O2_7 Co2 O1_8 91.27(19) . . ?
O2_9 Co2 O1_8 177.69(19) . . ?
O1_9 Co2 O1_8 91.04(18) . . ?
O1_7 Co2 O2_8 173.0(2) . . ?
O2_7 Co2 O2_8 86.2(2) . . ?
O2_9 Co2 O2_8 93.4(2) . . ?
O1_9 Co2 O2_8 96.27(19) . . ?
O1_8 Co2 O2_8 87.2(2) . . ?
O1_1 Co1 O2_1 88.2(2) . . ?
O1_1 Co1 O1_3 90.30(19) . . ?
O2_1 Co1 O1_3 178.4(2) . . ?
O1_1 Co1 O2_2 177.0(2) . . ?
O2_1 Co1 O2_2 89.0(2) . . ?
O1_3 Co1 O2_2 92.51(19) . . ?
O1_1 Co1 O1_2 91.7(2) . . ?
O2_1 Co1 O1_2 90.35(19) . . ?
O1_3 Co1 O1_2 89.91(18) . . ?
O2_2 Co1 O1_2 87.38(19) . . ?
O1_1 Co1 O2_3 89.8(2) . . ?
O2_1 Co1 O2_3 92.6(2) . . ?
O1_3 Co1 O2_3 87.18(19) . . ?
O2_2 Co1 O2_3 91.25(19) . . ?
O1_2 Co1 O2_3 176.7(2) . . ?
O2_10 Co3 O1_11 88.1(2) . . ?
O2_10 Co3 O1_10 88.52(19) . . ?
O1_11 Co3 O1_10 90.50(19) . . ?
O2_10 Co3 O1_12 89.7(2) . . ?
O1_11 Co3 O1_12 177.6(2) . . ?
O1_10 Co3 O1_12 90.5(2) . . ?
O2_10 Co3 O2_12 175.6(2) . . ?
O1_11 Co3 O2_12 95.2(2) . . ?
O1_10 Co3 O2_12 88.6(2) . . ?
O1_12 Co3 O2_12 87.0(2) . . ?
O2_10 Co3 O2_11 88.9(2) . . ?
O1_11 Co3 O2_11 87.4(2) . . ?
O1_10 Co3 O2_11 176.7(2) . . ?
O1_12 Co3 O2_11 91.5(2) . . ?
O2_12 Co3 O2_11 94.1(2) . . ?
O1_4 Co4 O1_5 87.9(2) . . ?
O1_4 Co4 O2_4 88.1(2) . . ?
O1_5 Co4 O2_4 89.7(2) . . ?
O1_4 Co4 O2_6 96.4(2) . . ?
O1_5 Co4 O2_6 175.6(2) . . ?
O2_4 Co4 O2_6 90.8(2) . . ?
O1_4 Co4 O2_5 175.6(2) . . ?
O1_5 Co4 O2_5 87.9(2) . . ?
O2_4 Co4 O2_5 93.3(2) . . ?
O2_6 Co4 O2_5 87.8(2) . . ?
O1_4 Co4 O1_6 91.2(2) . . ?
O1_5 Co4 O1_6 91.8(2) . . ?
O2_4 Co4 O1_6 178.3(2) . . ?
O2_6 Co4 O1_6 87.7(2) . . ?
O2_5 Co4 O1_6 87.5(2) . . ?
O1_1 C1_1 C3_1 126.8(7) . . ?
O1_1 C1_1 C2_1 116.1(7) . . ?
C3_1 C1_1 C2_1 117.1(8) . . ?
F3_1 C2_1 F1_1 107.2(12) . . ?
F3_1 C2_1 F2_1 105.3(13) . . ?
F1_1 C2_1 F2_1 100.9(9) . . ?
F1A_1 C2_1 F2A_1 105.6(13) . . ?
F1A_1 C2_1 F3A_1 106.4(12) . . ?
F2A_1 C2_1 F3A_1 103.7(11) . . ?
F3_1 C2_1 C1_1 118.5(16) . . ?
F1A_1 C2_1 C1_1 114.4(12) . . ?
F1_1 C2_1 C1_1 114.1(15) . . ?
F2_1 C2_1 C1_1 109.0(16) . . ?
F2A_1 C2_1 C1_1 110.8(9) . . ?
F3A_1 C2_1 C1_1 115.1(11) . . ?
C4_1 C3_1 C1_1 122.2(7) . . ?
C4_1 C3_1 H3_1 118.9 . . ?
C1_1 C3_1 H3_1 118.9 . . ?
O2_1 C4_1 C3_1 128.8(7) . . ?
O2_1 C4_1 C5_1 115.0(8) . . ?
C3_1 C4_1 C5_1 116.3(8) . . ?
F5A_1 C5_1 F6A_1 107.9(16) . . ?
F6_1 C5_1 F4_1 105.1(13) . . ?
F6_1 C5_1 F5_1 103.2(10) . . ?
F4_1 C5_1 F5_1 104.8(10) . . ?
F5A_1 C5_1 F4A_1 105.5(16) . . ?
F6A_1 C5_1 F4A_1 104.1(16) . . ?
F5A_1 C5_1 C4_1 113.6(12) . . ?
F6_1 C5_1 C4_1 114.8(10) . . ?
F6A_1 C5_1 C4_1 110.1(14) . . ?
F4_1 C5_1 C4_1 114.3(11) . . ?
F5_1 C5_1 C4_1 113.5(10) . . ?
F4A_1 C5_1 C4_1 115.0(13) . . ?
C1_1 O1_1 Co1 127.8(5) . . ?
C4_1 O2_1 Co1 126.2(5) . . ?
O1_2 C1_2 C3_2 127.0(6) . . ?
O1_2 C1_2 C2_2 115.1(7) . . ?
C3_2 C1_2 C2_2 117.9(7) . . ?
F1_2 C2_2 F3_2 104.7(9) . . ?
F1_2 C2_2 F2_2 102.4(8) . . ?
F3_2 C2_2 F2_2 105.2(9) . . ?
F1A_2 C2_2 F2A_2 109.1(17) . . ?
F1A_2 C2_2 F3A_2 105.3(15) . . ?
F2A_2 C2_2 F3A_2 106.4(16) . . ?
F1_2 C2_2 C1_2 111.5(9) . . ?
F3_2 C2_2 C1_2 114.1(9) . . ?
F2_2 C2_2 C1_2 117.5(9) . . ?
F1A_2 C2_2 C1_2 116.0(13) . . ?
F2A_2 C2_2 C1_2 109.9(15) . . ?
F3A_2 C2_2 C1_2 109.7(12) . . ?
C1_2 C3_2 C4_2 123.9(7) . . ?
C1_2 C3_2 H3_2 118.1 . . ?
C4_2 C3_2 H3_2 118.1 . . ?
O2_2 C4_2 C3_2 127.0(7) . . ?
O2_2 C4_2 C5_2 116.1(6) . . ?
C3_2 C4_2 C5_2 116.9(7) . . ?
F5_2 C5_2 F6_2 104.2(12) . . ?
F5_2 C5_2 F4_2 102.7(12) . . ?
F6_2 C5_2 F4_2 110.5(16) . . ?
F4A_2 C5_2 F5A_2 105.0(9) . . ?
F4A_2 C5_2 F6A_2 107.2(10) . . ?
F5A_2 C5_2 F6A_2 100.8(11) . . ?
F5_2 C5_2 C4_2 113.3(13) . . ?
F6_2 C5_2 C4_2 112.0(13) . . ?
F4_2 C5_2 C4_2 113.3(15) . . ?
F4A_2 C5_2 C4_2 114.2(8) . . ?
F5A_2 C5_2 C4_2 117.7(9) . . ?
F6A_2 C5_2 C4_2 110.6(10) . . ?
C1_2 O1_2 Co1 126.1(5) . . ?
C4_2 O2_2 Co1 127.1(5) . . ?
O1_3 C1_3 C3_3 127.8(7) . . ?
O1_3 C1_3 C2_3 115.7(6) . . ?
C3_3 C1_3 C2_3 116.5(7) . . ?
F3_3 C2_3 F1_3 105.5(10) . . ?
F3A_3 C2_3 F1A_3 114(2) . . ?
F3_3 C2_3 F2_3 104.8(10) . . ?
F1_3 C2_3 F2_3 98.2(7) . . ?
F3A_3 C2_3 F2A_3 109(2) . . ?
F1A_3 C2_3 F2A_3 92.1(14) . . ?
F3A_3 C2_3 C1_3 119.0(17) . . ?
F3_3 C2_3 C1_3 123.3(11) . . ?
F1_3 C2_3 C1_3 111.8(10) . . ?
F1A_3 C2_3 C1_3 111.1(12) . . ?
F2_3 C2_3 C1_3 110.1(8) . . ?
F2A_3 C2_3 C1_3 107.5(13) . . ?
C1_3 C3_3 C4_3 124.0(8) . . ?
C1_3 C3_3 H3_3 118.0 . . ?
C4_3 C3_3 H3_3 118.0 . . ?
O2_3 C4_3 C3_3 127.2(7) . . ?
O2_3 C4_3 C5_3 116.7(8) . . ?
C3_3 C4_3 C5_3 115.9(8) . . ?
F4A_3 C5_3 F6A_3 129(2) . . ?
F4_3 C5_3 F5_3 102.8(12) . . ?
F4A_3 C5_3 F5A_3 92.4(15) . . ?
F6A_3 C5_3 F5A_3 99(2) . . ?
F4_3 C5_3 F6_3 109.6(14) . . ?
F5_3 C5_3 F6_3 100.1(10) . . ?
F4A_3 C5_3 C4_3 114.7(17) . . ?
F4_3 C5_3 C4_3 116.9(12) . . ?
F6A_3 C5_3 C4_3 111.1(19) . . ?
F5_3 C5_3 C4_3 111.3(14) . . ?
F5A_3 C5_3 C4_3 102.0(13) . . ?
F6_3 C5_3 C4_3 114.2(10) . . ?
C1_3 O1_3 Co1 126.9(4) . . ?
C4_3 O2_3 Co1 126.5(5) . . ?
O1_4 C1_4 C3_4 128.2(7) . . ?
O1_4 C1_4 C2_4 114.7(6) . . ?
C3_4 C1_4 C2_4 117.1(7) . . ?
F3_4 C2_4 F1_4 105.5(7) . . ?
F3_4 C2_4 F2_4 104.2(7) . . ?
F1_4 C2_4 F2_4 102.4(6) . . ?
F3_4 C2_4 C1_4 117.3(7) . . ?
F1_4 C2_4 C1_4 113.4(7) . . ?
F2_4 C2_4 C1_4 112.5(7) . . ?
C1_4 C3_4 C4_4 122.3(7) . . ?
C1_4 C3_4 H3_4 118.8 . . ?
C4_4 C3_4 H3_4 118.8 . . ?
O2_4 C4_4 C3_4 128.8(7) . . ?
O2_4 C4_4 C5_4 114.5(8) . . ?
C3_4 C4_4 C5_4 116.6(8) . . ?
F6_4 C5_4 F4_4 104.7(10) . . ?
F6_4 C5_4 F5_4 102.8(8) . . ?
F4_4 C5_4 F5_4 103.2(9) . . ?
F6_4 C5_4 C4_4 118.1(8) . . ?
F4_4 C5_4 C4_4 113.3(8) . . ?
F5_4 C5_4 C4_4 113.1(8) . . ?
C1_4 O1_4 Co4 125.8(5) . . ?
C4_4 O2_4 Co4 124.7(5) . . ?
O1_5 C1_5 C3_5 127.2(8) . . ?
O1_5 C1_5 C2_5 116.7(9) . . ?
C3_5 C1_5 C2_5 116.1(9) . . ?
F2_5 C2_5 F3_5 102.8(9) . . ?
F2_5 C2_5 F1_5 102.0(8) . . ?
F3_5 C2_5 F1_5 102.3(9) . . ?
F2_5 C2_5 C1_5 117.0(9) . . ?
F3_5 C2_5 C1_5 115.1(9) . . ?
F1_5 C2_5 C1_5 115.6(9) . . ?
C1_5 C3_5 C4_5 123.7(9) . . ?
C1_5 C3_5 H3_5 118.1 . . ?
C4_5 C3_5 H3_5 118.1 . . ?
O2_5 C4_5 C3_5 127.1(9) . . ?
O2_5 C4_5 C5_5 115.6(10) . . ?
C3_5 C4_5 C5_5 117.3(10) . . ?
F5_5 C5_5 F4_5 104.9(11) . . ?
F5_5 C5_5 F6_5 104.5(11) . . ?
F4_5 C5_5 F6_5 99.9(13) . . ?
F5_5 C5_5 C4_5 115.7(11) . . ?
F4_5 C5_5 C4_5 113.1(11) . . ?
F6_5 C5_5 C4_5 117.0(11) . . ?
C1_5 O1_5 Co4 127.2(6) . . ?
C4_5 O2_5 Co4 126.0(6) . . ?
O1_6 C1_6 C3_6 129.2(8) . . ?
O1_6 C1_6 C2_6 112.8(8) . . ?
C3_6 C1_6 C2_6 118.0(9) . . ?
F2_6 C2_6 F1_6 103.1(8) . . ?
F2_6 C2_6 F3_6 102.8(10) . . ?
F1_6 C2_6 F3_6 104.9(9) . . ?
F2_6 C2_6 C1_6 119.0(9) . . ?
F1_6 C2_6 C1_6 113.4(10) . . ?
F3_6 C2_6 C1_6 112.1(10) . . ?
C1_6 C3_6 C4_6 123.0(8) . . ?
C1_6 C3_6 H3_6 118.5 . . ?
C4_6 C3_6 H3_6 118.5 . . ?
O2_6 C4_6 C3_6 127.5(8) . . ?
O2_6 C4_6 C5_6 113.4(8) . . ?
C3_6 C4_6 C5_6 119.0(9) . . ?
F4_6 C5_6 F5_6 106.8(11) . . ?
F4_6 C5_6 F6_6 101.7(13) . . ?
F5_6 C5_6 F6_6 99.6(10) . . ?
F4_6 C5_6 C4_6 116.2(11) . . ?
F5_6 C5_6 C4_6 116.1(11) . . ?
F6_6 C5_6 C4_6 114.4(11) . . ?
C1_6 O1_6 Co4 125.6(5) . . ?
C4_6 O2_6 Co4 126.5(5) . . ?
O1_7 C1_7 C3_7 127.2(7) . . ?
O1_7 C1_7 C2_7 116.0(6) . . ?
C3_7 C1_7 C2_7 116.8(7) . . ?
F3_7 C2_7 F1_7 107.4(7) . . ?
F3_7 C2_7 F2_7 104.0(7) . . ?
F1_7 C2_7 F2_7 102.5(6) . . ?
F3_7 C2_7 C1_7 117.3(7) . . ?
F1_7 C2_7 C1_7 113.9(7) . . ?
F2_7 C2_7 C1_7 110.4(7) . . ?
C1_7 C3_7 C4_7 122.7(7) . . ?
C1_7 C3_7 H3_7 118.7 . . ?
C4_7 C3_7 H3_7 118.7 . . ?
O2_7 C4_7 C3_7 127.9(7) . . ?
O2_7 C4_7 C5_7 115.4(8) . . ?
C3_7 C4_7 C5_7 116.6(8) . . ?
F5_7 C5_7 F4_7 105.0(9) . . ?
F5_7 C5_7 F6_7 104.7(9) . . ?
F4_7 C5_7 F6_7 101.7(9) . . ?
F5_7 C5_7 C4_7 115.5(9) . . ?
F4_7 C5_7 C4_7 113.7(9) . . ?
F6_7 C5_7 C4_7 114.9(8) . . ?
C1_7 O1_7 Co2 127.4(4) . . ?
C4_7 O2_7 Co2 126.5(5) . . ?
O1_8 C1_8 C3_8 125.9(7) . . ?
O1_8 C1_8 C2_8 115.0(7) . . ?
C3_8 C1_8 C2_8 119.0(8) . . ?
F2_8 C2_8 F1_8 102.8(9) . . ?
F2_8 C2_8 F3_8 105.5(11) . . ?
F1_8 C2_8 F3_8 104.3(11) . . ?
F3A_8 C2_8 F1A_8 109.4(14) . . ?
F3A_8 C2_8 F2A_8 107.2(14) . . ?
F1A_8 C2_8 F2A_8 101.3(14) . . ?
F2_8 C2_8 C1_8 117.2(12) . . ?
F3A_8 C2_8 C1_8 114.8(13) . . ?
F1_8 C2_8 C1_8 111.8(13) . . ?
F3_8 C2_8 C1_8 113.9(14) . . ?
F1A_8 C2_8 C1_8 113.5(12) . . ?
F2A_8 C2_8 C1_8 109.5(12) . . ?
C1_8 C3_8 C4_8 124.7(7) . . ?
C1_8 C3_8 H3_8 117.7 . . ?
C4_8 C3_8 H3_8 117.7 . . ?
O2_8 C4_8 C3_8 126.8(7) . . ?
O2_8 C4_8 C5_8 116.4(8) . . ?
C3_8 C4_8 C5_8 116.8(8) . . ?
F5_8 C5_8 F4_8 106.1(11) . . ?
F6A_8 C5_8 F5A_8 110.6(18) . . ?
F6A_8 C5_8 F4A_8 103.4(18) . . ?
F5A_8 C5_8 F4A_8 103.2(17) . . ?
F5_8 C5_8 F6_8 104.4(10) . . ?
F4_8 C5_8 F6_8 104.3(14) . . ?
F5_8 C5_8 C4_8 116.8(11) . . ?
F6A_8 C5_8 C4_8 113.1(14) . . ?
F4_8 C5_8 C4_8 113.7(11) . . ?
F5A_8 C5_8 C4_8 116.3(16) . . ?
F4A_8 C5_8 C4_8 108.9(16) . . ?
F6_8 C5_8 C4_8 110.4(10) . . ?
C1_8 O1_8 Co2 125.8(5) . . ?
C4_8 O2_8 Co2 124.9(5) . . ?
O1_9 C1_9 C3_9 128.0(6) . . ?
O1_9 C1_9 C2_9 113.8(6) . . ?
C3_9 C1_9 C2_9 118.1(7) . . ?
F1_9 C2_9 F2_9 104.5(7) . . ?
F1_9 C2_9 F3_9 104.7(7) . . ?
F2_9 C2_9 F3_9 106.6(8) . . ?
F1_9 C2_9 C1_9 113.2(7) . . ?
F2_9 C2_9 C1_9 115.7(7) . . ?
F3_9 C2_9 C1_9 111.3(7) . . ?
C1_9 C3_9 C4_9 121.8(7) . . ?
C1_9 C3_9 H3_9 119.1 . . ?
C4_9 C3_9 H3_9 119.1 . . ?
O2_9 C4_9 C3_9 128.2(7) . . ?
O2_9 C4_9 C5_9 115.8(7) . . ?
C3_9 C4_9 C5_9 115.9(8) . . ?
F5_9 C5_9 F6_9 105.6(9) . . ?
F5_9 C5_9 F4_9 104.7(9) . . ?
F6_9 C5_9 F4_9 100.3(9) . . ?
F5_9 C5_9 C4_9 117.9(8) . . ?
F6_9 C5_9 C4_9 113.9(9) . . ?
F4_9 C5_9 C4_9 112.6(9) . . ?
C1_9 O1_9 Co2 125.4(4) . . ?
C4_9 O2_9 Co2 125.9(4) . . ?
O1_10 C1_10 C3_10 128.5(7) . . ?
O1_10 C1_10 C2_10 116.9(7) . . ?
C3_10 C1_10 C2_10 114.6(7) . . ?
F1_10 C2_10 F2_10 102.5(7) . . ?
F1_10 C2_10 F3_10 106.0(10) . . ?
F2_10 C2_10 F3_10 104.5(9) . . ?
F1A_10 C2_10 F2A_10 107(2) . . ?
F1A_10 C2_10 F3A_10 106.5(18) . . ?
F2A_10 C2_10 F3A_10 106.4(19) . . ?
F1_10 C2_10 C1_10 114.8(9) . . ?
F1A_10 C2_10 C1_10 106.6(19) . . ?
F2_10 C2_10 C1_10 113.9(9) . . ?
F3_10 C2_10 C1_10 113.9(9) . . ?
F2A_10 C2_10 C1_10 116.5(14) . . ?
F3A_10 C2_10 C1_10 113.0(15) . . ?
C1_10 C3_10 C4_10 123.1(7) . . ?
C1_10 C3_10 H3_10 118.4 . . ?
C4_10 C3_10 H3_10 118.4 . . ?
O2_10 C4_10 C3_10 127.4(7) . . ?
O2_10 C4_10 C5_10 115.2(7) . . ?
C3_10 C4_10 C5_10 117.3(8) . . ?
F4_10 C5_10 F6_10 104.7(11) . . ?
F4_10 C5_10 F5_10 103.8(9) . . ?
F6_10 C5_10 F5_10 100.3(8) . . ?
F4_10 C5_10 C4_10 118.4(8) . . ?
F6_10 C5_10 C4_10 112.8(10) . . ?
F5_10 C5_10 C4_10 114.8(9) . . ?
C1_10 O1_10 Co3 125.9(5) . . ?
C4_10 O2_10 Co3 126.4(5) . . ?
O1_11 C1_11 C3_11 127.3(8) . . ?
O1_11 C1_11 C2_11 115.2(7) . . ?
C3_11 C1_11 C2_11 117.5(8) . . ?
F1_11 C2_11 F2_11 100.3(11) . . ?
F1_11 C2_11 F3_11 102.8(13) . . ?
F2_11 C2_11 F3_11 101.6(14) . . ?
F3A_11 C2_11 F1A_11 108.9(13) . . ?
F3A_11 C2_11 F2A_11 107.5(13) . . ?
F1A_11 C2_11 F2A_11 95.2(10) . . ?
F1_11 C2_11 C1_11 143(4) . . ?
F2_11 C2_11 C1_11 105(4) . . ?
F3A_11 C2_11 C1_11 119.9(10) . . ?
F3_11 C2_11 C1_11 98(3) . . ?
F1A_11 C2_11 C1_11 110.3(10) . . ?
F2A_11 C2_11 C1_11 112.2(9) . . ?
C4_11 C3_11 C1_11 123.3(8) . . ?
C4_11 C3_11 H3_11 118.4 . . ?
C1_11 C3_11 H3_11 118.4 . . ?
O2_11 C4_11 C3_11 128.2(7) . . ?
O2_11 C4_11 C5_11 115.0(8) . . ?
C3_11 C4_11 C5_11 116.8(9) . . ?
F4_11 C5_11 F5_11 104.9(10) . . ?
F4_11 C5_11 F6_11 101.0(10) . . ?
F5_11 C5_11 F6_11 105.5(9) . . ?
F4_11 C5_11 C4_11 114.1(9) . . ?
F5_11 C5_11 C4_11 112.3(10) . . ?
F6_11 C5_11 C4_11 117.6(10) . . ?
C1_11 O1_11 Co3 125.1(5) . . ?
C4_11 O2_11 Co3 125.0(5) . . ?
O1_12 C1_12 C3_12 126.2(8) . . ?
O1_12 C1_12 C2_12 116.0(9) . . ?
C3_12 C1_12 C2_12 117.8(9) . . ?
F2_12 C2_12 F1_12 102.5(8) . . ?
F2A_12 C2_12 F1A_12 112.1(16) . . ?
F2_12 C2_12 F3_12 105.9(10) . . ?
F1_12 C2_12 F3_12 101.9(9) . . ?
F2A_12 C2_12 F3A_12 109.2(16) . . ?
F1A_12 C2_12 F3A_12 99.2(13) . . ?
F2_12 C2_12 C1_12 115.4(11) . . ?
F2A_12 C2_12 C1_12 109.6(16) . . ?
F1_12 C2_12 C1_12 114.8(12) . . ?
F1A_12 C2_12 C1_12 115.7(14) . . ?
F3_12 C2_12 C1_12 114.6(10) . . ?
F3A_12 C2_12 C1_12 110.4(12) . . ?
C1_12 C3_12 C4_12 124.4(8) . . ?
C1_12 C3_12 H3_12 117.8 . . ?
C4_12 C3_12 H3_12 117.8 . . ?
O2_12 C4_12 C3_12 127.0(8) . . ?
O2_12 C4_12 C5_12 114.8(8) . . ?
C3_12 C4_12 C5_12 118.2(9) . . ?
F6_12 C5_12 F4_12 103.4(11) . . ?
F6_12 C5_12 F5_12 100.2(9) . . ?
F4_12 C5_12 F5_12 101.4(9) . . ?
F6_12 C5_12 C4_12 114.2(9) . . ?
F4_12 C5_12 C4_12 117.5(9) . . ?
F5_12 C5_12 C4_12 117.7(10) . . ?
C1_12 O1_12 Co3 126.8(6) . . ?
C4_12 O2_12 Co3 125.7(5) . . ?
C1_13 N1_13 C2_13 108.8(9) . . ?
C1_13 N1_13 C4_13 123.3(8) . . ?
C2_13 N1_13 C4_13 127.9(9) . . ?
C3_13 N2_13 C1_13 108.9(9) . . ?
C3_13 N2_13 C5_13 127.0(9) . . ?
C1_13 N2_13 C5_13 124.1(8) . . ?
N1_13 C1_13 N2_13 107.5(8) . . ?
N1_13 C1_13 H1_13 126.2 . . ?
N2_13 C1_13 H1_13 126.2 . . ?
C3_13 C2_13 N1_13 109.0(9) . . ?
C3_13 C2_13 H2_13 125.5 . . ?
N1_13 C2_13 H2_13 125.5 . . ?
C2_13 C3_13 N2_13 105.7(8) . . ?
C2_13 C3_13 H3_13 127.1 . . ?
N2_13 C3_13 H3_13 127.1 . . ?
N1_13 C4_13 H4A_13 109.5 . . ?
N1_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
N1_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
N2_13 C5_13 C6_13 116.0(9) . . ?
N2_13 C5_13 H5A_13 108.3 . . ?
C6_13 C5_13 H5A_13 108.3 . . ?
N2_13 C5_13 H5AB_13 108.3 . . ?
C6_13 C5_13 H5AB_13 108.3 . . ?
H5A_13 C5_13 H5AB_13 107.4 . . ?
C5_13 C6_13 C7_13 114.6(7) . . ?
C5_13 C6_13 H6A_13 108.6 . . ?
C7_13 C6_13 H6A_13 108.6 . . ?
C5_13 C6_13 H6AB_13 108.6 . . ?
C7_13 C6_13 H6AB_13 108.6 . . ?
H6A_13 C6_13 H6AB_13 107.6 . . ?
C8_13 C7_13 C6_13 114.8(8) . . ?
C8_13 C7_13 H7A_13 108.6 . . ?
C6_13 C7_13 H7A_13 108.6 . . ?
C8_13 C7_13 H7AB_13 108.6 . . ?
C6_13 C7_13 H7AB_13 108.6 . . ?
H7A_13 C7_13 H7AB_13 107.6 . . ?
C7_13 C8_13 C9_13 114.8(9) . . ?
C7_13 C8_13 H8A_13 108.6 . . ?
C9_13 C8_13 H8A_13 108.6 . . ?
C7_13 C8_13 H8AB_13 108.6 . . ?
C9_13 C8_13 H8AB_13 108.6 . . ?
H8A_13 C8_13 H8AB_13 107.5 . . ?
C10_13 C9_13 C8_13 111.5(9) . . ?
C10_13 C9_13 H9A_13 109.3 . . ?
C8_13 C9_13 H9A_13 109.3 . . ?
C10_13 C9_13 H9AB_13 109.3 . . ?
C8_13 C9_13 H9AB_13 109.3 . . ?
H9A_13 C9_13 H9AB_13 108.0 . . ?
C11_13 C10_13 C9_13 116.4(10) . . ?
C11_13 C10_13 H10A_13 108.2 . . ?
C9_13 C10_13 H10A_13 108.2 . . ?
C11_13 C10_13 H10B_13 108.2 . . ?
C9_13 C10_13 H10B_13 108.2 . . ?
H10A_13 C10_13 H10B_13 107.3 . . ?
C12_13 C11_13 C10_13 116.1(11) . . ?
C12_13 C11_13 H11A_13 108.3 . . ?
C10_13 C11_13 H11A_13 108.3 . . ?
C12_13 C11_13 H11B_13 108.3 . . ?
C10_13 C11_13 H11B_13 108.3 . . ?
H11A_13 C11_13 H11B_13 107.4 . . ?
C11_13 C12_13 C13_13 113.3(10) . . ?
C11_13 C12_13 H12A_13 108.9 . . ?
C13_13 C12_13 H12A_13 108.9 . . ?
C11_13 C12_13 H12B_13 108.9 . . ?
C13_13 C12_13 H12B_13 108.9 . . ?
H12A_13 C12_13 H12B_13 107.7 . . ?
C14_13 C13_13 C12_13 115.6(9) . . ?
C14_13 C13_13 H13A_13 108.4 . . ?
C12_13 C13_13 H13A_13 108.4 . . ?
C14_13 C13_13 H13B_13 108.4 . . ?
C12_13 C13_13 H13B_13 108.4 . . ?
H13A_13 C13_13 H13B_13 107.4 . . ?
C13_13 C14_13 H14A_13 109.5 . . ?
C13_13 C14_13 H14B_13 109.0 . . ?
H14A_13 C14_13 H14B_13 109.5 . . ?
C13_13 C14_13 H14C_13 110.0 . . ?
H14A_13 C14_13 H14C_13 109.5 . . ?
H14B_13 C14_13 H14C_13 109.5 . . ?
C1_14 N1_14 C2_14 110.5(9) . . ?
C1_14 N1_14 C4_14 121.5(7) . . ?
C2_14 N1_14 C4_14 128.0(9) . . ?
C1_14 N2_14 C3_14 110.1(9) . . ?
C1_14 N2_14 C5_14 125.4(9) . . ?
C3_14 N2_14 C5_14 123.6(9) . . ?
N1_14 C1_14 N2_14 105.8(8) . . ?
N1_14 C1_14 H1_14 127.1 . . ?
N2_14 C1_14 H1_14 127.1 . . ?
C3_14 C2_14 N1_14 107.8(9) . . ?
C3_14 C2_14 H2_14 126.1 . . ?
N1_14 C2_14 H2_14 126.1 . . ?
C2_14 C3_14 N2_14 105.8(9) . . ?
C2_14 C3_14 H3_14 127.1 . . ?
N2_14 C3_14 H3_14 127.1 . . ?
N1_14 C4_14 H4A_14 109.5 . . ?
N1_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
N1_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
N2_14 C5_14 C6_14 115.6(9) . . ?
N2_14 C5_14 H5A_14 108.4 . . ?
C6_14 C5_14 H5A_14 108.4 . . ?
N2_14 C5_14 H5AB_14 108.4 . . ?
C6_14 C5_14 H5AB_14 108.4 . . ?
H5A_14 C5_14 H5AB_14 107.4 . . ?
C5_14 C6_14 C7_14 115.9(7) . . ?
C5_14 C6_14 H6A_14 108.3 . . ?
C7_14 C6_14 H6A_14 108.3 . . ?
C5_14 C6_14 H6AB_14 108.3 . . ?
C7_14 C6_14 H6AB_14 108.3 . . ?
H6A_14 C6_14 H6AB_14 107.4 . . ?
C8_14 C7_14 C6_14 114.0(8) . . ?
C8_14 C7_14 H7A_14 108.7 . . ?
C6_14 C7_14 H7A_14 108.7 . . ?
C8_14 C7_14 H7AB_14 108.7 . . ?
C6_14 C7_14 H7AB_14 108.7 . . ?
H7A_14 C7_14 H7AB_14 107.6 . . ?
C9_14 C8_14 C7_14 116.3(10) . . ?
C9_14 C8_14 H8A_14 108.2 . . ?
C7_14 C8_14 H8A_14 108.2 . . ?
C9_14 C8_14 H8AB_14 108.2 . . ?
C7_14 C8_14 H8AB_14 108.2 . . ?
H8A_14 C8_14 H8AB_14 107.4 . . ?
C8_14 C9_14 C10_14 115.9(11) . . ?
C8_14 C9_14 H9A_14 108.3 . . ?
C10_14 C9_14 H9A_14 108.3 . . ?
C8_14 C9_14 H9AB_14 108.3 . . ?
C10_14 C9_14 H9AB_14 108.3 . . ?
H9A_14 C9_14 H9AB_14 107.4 . . ?
C9_14 C10_14 C11_14 116.1(10) . . ?
C9_14 C10_14 H10A_14 108.2 . . ?
C11_14 C10_14 H10A_14 108.2 . . ?
C9_14 C10_14 H10B_14 108.2 . . ?
C11_14 C10_14 H10B_14 108.2 . . ?
H10A_14 C10_14 H10B_14 107.4 . . ?
C12_14 C11_14 C10_14 114.1(11) . . ?
C12_14 C11_14 H11A_14 108.7 . . ?
C10_14 C11_14 H11A_14 108.7 . . ?
C12_14 C11_14 H11B_14 108.7 . . ?
C10_14 C11_14 H11B_14 108.7 . . ?
H11A_14 C11_14 H11B_14 107.6 . . ?
C11_14 C12_14 C13_14 117.7(12) . . ?
C11_14 C12_14 H12A_14 107.9 . . ?
C13_14 C12_14 H12A_14 107.9 . . ?
C11_14 C12_14 H12B_14 107.9 . . ?
C13_14 C12_14 H12B_14 107.9 . . ?
H12A_14 C12_14 H12B_14 107.2 . . ?
C12_14 C13_14 C14_14 111.9(11) . . ?
C12_14 C13_14 H13A_14 109.2 . . ?
C14_14 C13_14 H13A_14 109.2 . . ?
C12_14 C13_14 H13B_14 109.2 . . ?
C14_14 C13_14 H13B_14 109.2 . . ?
H13A_14 C13_14 H13B_14 107.9 . . ?
C13_14 C14_14 H14A_14 109.5 . . ?
C13_14 C14_14 H14B_14 109.5 . . ?
H14A_14 C14_14 H14B_14 109.5 . . ?
C13_14 C14_14 H14C_14 109.5 . . ?
H14A_14 C14_14 H14C_14 109.5 . . ?
H14B_14 C14_14 H14C_14 109.5 . . ?
C1_15 N1_15 C2_15 108.9(8) . . ?
C1_15 N1_15 C4_15 124.0(7) . . ?
C2_15 N1_15 C4_15 127.1(8) . . ?
C1_15 N2_15 C3_15 108.2(8) . . ?
C1_15 N2_15 C5_15 125.4(7) . . ?
C3_15 N2_15 C5_15 126.4(8) . . ?
N1_15 C1_15 N2_15 107.9(7) . . ?
N1_15 C1_15 H1_15 126.0 . . ?
N2_15 C1_15 H1_15 126.0 . . ?
C3_15 C2_15 N1_15 108.0(8) . . ?
C3_15 C2_15 H2_15 126.0 . . ?
N1_15 C2_15 H2_15 126.0 . . ?
C2_15 C3_15 N2_15 107.0(8) . . ?
C2_15 C3_15 H3_15 126.5 . . ?
N2_15 C3_15 H3_15 126.5 . . ?
N1_15 C4_15 H4A_15 109.5 . . ?
N1_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
N1_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
N2_15 C5_15 C6_15 115.7(7) . . ?
N2_15 C5_15 H5A_15 108.4 . . ?
C6_15 C5_15 H5A_15 108.4 . . ?
N2_15 C5_15 H5AB_15 108.4 . . ?
C6_15 C5_15 H5AB_15 108.4 . . ?
H5A_15 C5_15 H5AB_15 107.4 . . ?
C5_15 C6_15 C7_15 115.4(6) . . ?
C5_15 C6_15 H6A_15 108.4 . . ?
C7_15 C6_15 H6A_15 108.4 . . ?
C5_15 C6_15 H6AB_15 108.4 . . ?
C7_15 C6_15 H6AB_15 108.4 . . ?
H6A_15 C6_15 H6AB_15 107.5 . . ?
C8_15 C7_15 C6_15 114.9(7) . . ?
C8_15 C7_15 H7A_15 108.6 . . ?
C6_15 C7_15 H7A_15 108.6 . . ?
C8_15 C7_15 H7AB_15 108.6 . . ?
C6_15 C7_15 H7AB_15 108.6 . . ?
H7A_15 C7_15 H7AB_15 107.5 . . ?
C7_15 C8_15 C9_15 111.2(8) . . ?
C7_15 C8_15 H8A_15 109.4 . . ?
C9_15 C8_15 H8A_15 109.4 . . ?
C7_15 C8_15 H8AB_15 109.4 . . ?
C9_15 C8_15 H8AB_15 109.4 . . ?
H8A_15 C8_15 H8AB_15 108.0 . . ?
C10_15 C9_15 C8_15 113.8(9) . . ?
C10_15 C9_15 H9A_15 108.8 . . ?
C8_15 C9_15 H9A_15 108.8 . . ?
C10_15 C9_15 H9AB_15 108.8 . . ?
C8_15 C9_15 H9AB_15 108.8 . . ?
H9A_15 C9_15 H9AB_15 107.7 . . ?
C9_15 C10_15 C11_15 112.8(9) . . ?
C9_15 C10_15 H10A_15 109.0 . . ?
C11_15 C10_15 H10A_15 109.0 . . ?
C9_15 C10_15 H10B_15 109.0 . . ?
C11_15 C10_15 H10B_15 109.0 . . ?
H10A_15 C10_15 H10B_15 107.8 . . ?
C10_15 C11_15 C12_15 112.6(10) . . ?
C10_15 C11_15 H11A_15 109.1 . . ?
C12_15 C11_15 H11A_15 109.1 . . ?
C10_15 C11_15 H11B_15 109.1 . . ?
C12_15 C11_15 H11B_15 109.1 . . ?
H11A_15 C11_15 H11B_15 107.8 . . ?
C13_15 C12_15 C11_15 117.6(11) . . ?
C13_15 C12_15 H12A_15 107.9 . . ?
C11_15 C12_15 H12A_15 107.9 . . ?
C13_15 C12_15 H12B_15 107.9 . . ?
C11_15 C12_15 H12B_15 107.9 . . ?
H12A_15 C12_15 H12B_15 107.2 . . ?
C14_15 C13_15 C12_15 116.5(7) . . ?
C14_15 C13_15 H13A_15 108.2 . . ?
C12_15 C13_15 H13A_15 108.2 . . ?
C14_15 C13_15 H13B_15 108.2 . . ?
C12_15 C13_15 H13B_15 108.2 . . ?
H13A_15 C13_15 H13B_15 107.3 . . ?
C13_15 C14_15 H14A_15 109.5 . . ?
C13_15 C14_15 H14B_15 109.5 . . ?
H14A_15 C14_15 H14B_15 109.5 . . ?
C13_15 C14_15 H14C_15 109.5 . . ?
H14A_15 C14_15 H14C_15 109.5 . . ?
H14B_15 C14_15 H14C_15 109.5 . . ?
C2_16 N1_16 C1_16 113.4(14) . . ?
C2_16 N1_16 C4_16 127.7(16) . . ?
C1_16 N1_16 C4_16 118.9(14) . . ?
C3_16 N2_16 C1_16 107.5(12) . . ?
C3_16 N2_16 C5_16 124.8(15) . . ?
C1_16 N2_16 C5_16 122.4(15) . . ?
N1_16 C1_16 N2_16 103.0(12) . . ?
N1_16 C1_16 H1_16 128.5 . . ?
N2_16 C1_16 H1_16 128.5 . . ?
N1_16 C2_16 C3_16 110.0(14) . . ?
N1_16 C2_16 H2_16 125.0 . . ?
C3_16 C2_16 H2_16 125.0 . . ?
C2_16 C3_16 N2_16 105.7(13) . . ?
C2_16 C3_16 H3_16 127.2 . . ?
N2_16 C3_16 H3_16 127.2 . . ?
N1_16 C4_16 H4A_16 109.5 . . ?
N1_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
N1_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?
N2_16 C5_16 C6_16 103.0(13) . . ?
N2_16 C5_16 H5A_16 111.2 . . ?
C6_16 C5_16 H5A_16 111.2 . . ?
N2_16 C5_16 H5AB_16 111.2 . . ?
C6_16 C5_16 H5AB_16 111.2 . . ?
H5A_16 C5_16 H5AB_16 109.1 . . ?
C7_16 C6_16 C5_16 115.0(7) . . ?
C7_16 C6_16 H6A_16 108.5 . . ?
C5_16 C6_16 H6A_16 108.5 . . ?
C7_16 C6_16 H6AB_16 108.5 . . ?
C5_16 C6_16 H6AB_16 108.5 . . ?
H6A_16 C6_16 H6AB_16 107.5 . . ?
C6_16 C7_16 C8_16 114.9(8) . . ?
C6_16 C7_16 H7A_16 108.5 . . ?
C8_16 C7_16 H7A_16 108.5 . . ?
C6_16 C7_16 H7AB_16 108.5 . . ?
C8_16 C7_16 H7AB_16 108.5 . . ?
H7A_16 C7_16 H7AB_16 107.5 . . ?
C9_16 C8_16 C7_16 111.2(10) . . ?
C9_16 C8_16 H8A_16 109.4 . . ?
C7_16 C8_16 H8A_16 109.4 . . ?
C9_16 C8_16 H8AB_16 109.4 . . ?
C7_16 C8_16 H8AB_16 109.4 . . ?
H8A_16 C8_16 H8AB_16 108.0 . . ?
C8_16 C9_16 C10_16 117.7(11) . . ?
C8_16 C9_16 H9A_16 107.9 . . ?
C10_16 C9_16 H9A_16 107.9 . . ?
C8_16 C9_16 H9AB_16 107.9 . . ?
C10_16 C9_16 H9AB_16 107.9 . . ?
H9A_16 C9_16 H9AB_16 107.2 . . ?
C11_16 C10_16 C9_16 108.9(10) . . ?
C11_16 C10_16 H10A_16 109.9 . . ?
C9_16 C10_16 H10A_16 109.9 . . ?
C11_16 C10_16 H10B_16 109.9 . . ?
C9_16 C10_16 H10B_16 109.9 . . ?
H10A_16 C10_16 H10B_16 108.3 . . ?
C12_16 C11_16 C10_16 116.9(11) . . ?
C12_16 C11_16 H11A_16 108.1 . . ?
C10_16 C11_16 H11A_16 108.1 . . ?
C12_16 C11_16 H11B_16 108.1 . . ?
C10_16 C11_16 H11B_16 108.1 . . ?
H11A_16 C11_16 H11B_16 107.3 . . ?
C11_16 C12_16 C13_16 111.7(11) . . ?
C11_16 C12_16 H12A_16 109.3 . . ?
C13_16 C12_16 H12A_16 109.3 . . ?
C11_16 C12_16 H12B_16 109.3 . . ?
C13_16 C12_16 H12B_16 109.3 . . ?
H12A_16 C12_16 H12B_16 107.9 . . ?
C14_16 C13_16 C12_16 112.3(11) . . ?
C14_16 C13_16 H13A_16 109.2 . . ?
C12_16 C13_16 H13A_16 109.2 . . ?
C14_16 C13_16 H13B_16 109.2 . . ?
C12_16 C13_16 H13B_16 109.2 . . ?
H13A_16 C13_16 H13B_16 107.9 . . ?
C13_16 C14_16 H14A_16 109.5 . . ?
C13_16 C14_16 H14B_16 109.5 . . ?
H14A_16 C14_16 H14B_16 109.5 . . ?
C13_16 C14_16 H14C_16 109.5 . . ?
H14A_16 C14_16 H14C_16 109.5 . . ?
H14B_16 C14_16 H14C_16 109.5 . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.062



