# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_cho
_database_code_depnum_ccdc_archive 'CCDC 1951203'
loop_
_audit_author_name
_audit_author_address
'Junjia Fang'
;South China University of Technology
China
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_audit_creation_date             2019-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H21 F9.59 N7 O, 0.41(F)'
_chemical_formula_sum            'C44 H21 F10 N7 O'
_chemical_formula_weight         853.68
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.535(2)
_cell_length_b                   26.456(2)
_cell_length_c                   9.6766(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.953(11)
_cell_angle_gamma                90
_cell_volume                     4356.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1307
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      53.3610
_cell_measurement_theta_min      3.0770
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17085
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.106
_diffrn_reflns_theta_min         2.596
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  81.00   1.00    2.00    --   40.98 -99.00 -30.00   47
  2  ω     81.00 126.00   1.00    4.00    --  106.95 -61.00   0.00   45
  3  ω     80.00 107.00   1.00    4.00    --  106.95-125.00  30.00   27
  4  ω     39.00 102.00   1.00    4.00    --  106.95 -94.00 150.00   63
  5  ω     37.00  64.00   1.00    4.00    --  106.95-125.00  30.00   27
  6  ω     34.00 121.00   1.00    4.00    --  106.95-125.00  60.00   87
  7  ω     34.00  96.00   1.00    4.00    --  106.95 -45.00 120.00   62
  8  ω     81.00 176.00   1.00    4.00    --  106.95  30.00 150.00   95
  9  ω    102.00 162.00   1.00    4.00    --  106.95  77.00-180.00   60
 10  ω      1.00  57.00   1.00    2.00    --   40.98 -99.00-180.00   56
 11  ω   -112.00   0.00   1.00    2.00    --  -40.98 -19.00 -60.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0643081000
_diffrn_orient_matrix_UB_12      -0.0310662000
_diffrn_orient_matrix_UB_13      0.0450395000
_diffrn_orient_matrix_UB_21      -0.0444384000
_diffrn_orient_matrix_UB_22      0.0491357000
_diffrn_orient_matrix_UB_23      0.0157359000
_diffrn_orient_matrix_UB_31      -0.0456306000
_diffrn_orient_matrix_UB_32      -0.0040734000
_diffrn_orient_matrix_UB_33      -0.1568738000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3988
_reflns_number_total             8557
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.528
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         8557
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.0998
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1515P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.3230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 H4-N4
 0.84 with sigma of 0.02
3. Rigid bond restraints
 C36, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C36 \\sim C37: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C38 \\sim C37: within 2A with sigma of 0.0002 and sigma for terminal atoms of
0.0004
5. Others
 Sof(F4)=1-FVAR(1)
 Sof(F2AA)=FVAR(1)
 Sof(F3)=1-FVAR(2)
 Sof(F16)=FVAR(2)
 Sof(F1AB)=1-FVAR(3)
 Sof(F5)=FVAR(3)
 Sof(F7)=1-FVAR(4)
 Sof(F1AA)=FVAR(4)
 Sof(F6)=1-FVAR(5)
 Sof(F01J)=FVAR(5)
 Sof(F01L)=1-FVAR(6)
 Sof(F10)=FVAR(6)
 Sof(F9)=1-FVAR(7)
 Sof(F3AA)=FVAR(7)
 Sof(C44)=1-FVAR(8)
 Sof(C0AA)=FVAR(8)
 Sof(C43)=1-FVAR(9)
 Sof(C1AA)=FVAR(9)
 Sof(C19A)=1-FVAR(10)
 Sof(C36)=FVAR(10)
 Sof(C44A)=1-FVAR(11)
 Sof(C35)=FVAR(11)
6.a Aromatic/amide H refined with riding coordinates:
 N6(H6), C8(H8), C24(H24), C7(H7), C22(H22), C26(H26), C2(H2A), C11(H11),
 C3(H3), C25(H25), C12(H12), C21(H21), C16(H16), C31(H31), C32(H32), C17(H17),
 C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_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
F2 F 0.0347(2) 0.09566(14) -0.1444(4) 0.0736(10) Uani 1 1 d . . . . .
F1 F 0.3106(2) 0.07573(15) -0.0692(4) 0.0832(12) Uani 1 1 d . . . . .
F8 F 0.1215(3) 0.61581(13) -0.1363(5) 0.0891(12) Uani 1 1 d . . . . .
N3 N 0.2475(2) 0.22207(16) 0.0255(4) 0.0458(10) Uani 1 1 d . . . . .
N4 N 0.2382(3) 0.33350(17) 0.0263(4) 0.0483(10) Uani 1 1 d D . . . .
N1 N 0.1393(3) 0.22611(17) -0.2149(5) 0.0547(12) Uani 1 1 d . . . . .
O1 O 0.7292(3) 0.17231(17) 0.8186(4) 0.0754(13) Uani 1 1 d . . . . .
N2 N 0.1326(3) 0.32335(17) -0.2260(4) 0.0530(11) Uani 1 1 d . . . . .
N6 N 0.7046(2) 0.25653(17) 0.8294(4) 0.0502(10) Uani 1 1 d . . . . .
H6 H 0.716021 0.285042 0.872010 0.060 Uiso 1 1 calc R . . . .
N5 N 0.6485(2) 0.25337(19) 0.7050(4) 0.0536(11) Uani 1 1 d . . . . .
N7 N 0.9000(3) 0.2200(2) 1.2963(5) 0.0701(15) Uani 1 1 d . . . . .
C8 C 0.0500(3) 0.2045(2) -0.4127(5) 0.0465(11) Uani 1 1 d . . . . .
H8 H 0.012467 0.206907 -0.498687 0.056 Uiso 1 1 calc R . . . .
C10 C 0.0781(3) 0.2983(2) -0.3264(5) 0.0488(12) Uani 1 1 d . . . . .
C23 C 0.5386(3) 0.2908(2) 0.5450(5) 0.0533(13) Uani 1 1 d . . . . .
C4 C 0.2332(3) 0.1706(2) 0.0158(5) 0.0503(12) Uani 1 1 d . . . . .
C24 C 0.4769(3) 0.3251(2) 0.5307(5) 0.0496(12) Uani 1 1 d . . . . .
H24 H 0.480973 0.351387 0.595730 0.060 Uiso 1 1 calc R . . . .
C19 C 0.3337(3) 0.2804(2) 0.1954(5) 0.0486(12) Uani 1 1 d . . . . .
C9 C 0.0860(3) 0.2453(2) -0.3258(5) 0.0483(12) Uani 1 1 d . . . . .
C6 C 0.1369(3) 0.1744(2) -0.2185(5) 0.0495(12) Uani 1 1 d . . . . .
C39 C 0.1547(3) 0.4606(2) -0.1231(6) 0.0542(13) Uani 1 1 d . . . . .
C7 C 0.0813(3) 0.1610(2) -0.3456(5) 0.0519(12) Uani 1 1 d . . . . .
H7 H 0.068259 0.128226 -0.377814 0.062 Uiso 1 1 calc R . . . .
C22 C 0.5312(3) 0.2524(2) 0.4428(5) 0.0538(13) Uani 1 1 d . . . . .
H22 H 0.571106 0.228748 0.449664 0.065 Uiso 1 1 calc R . . . .
C26 C 0.6045(3) 0.2929(2) 0.6686(5) 0.0515(12) Uani 1 1 d . . . . .
H26 H 0.615278 0.322546 0.721539 0.062 Uiso 1 1 calc R . . . .
C20 C 0.4029(3) 0.2834(2) 0.3173(5) 0.0508(12) Uani 1 1 d . . . . .
C5 C 0.1828(3) 0.1470(2) -0.1017(5) 0.0492(12) Uani 1 1 d . . . . .
C2 C 0.3187(3) 0.1854(2) 0.2271(5) 0.0531(13) Uani 1 1 d . . . . .
H2A H 0.352332 0.181192 0.316677 0.064 Uiso 1 1 calc R . . . .
C18 C 0.3070(3) 0.3273(2) 0.1287(5) 0.0500(12) Uani 1 1 d . . . . .
C1 C 0.3010(3) 0.2323(2) 0.1510(5) 0.0478(12) Uani 1 1 d . . . . .
C15 C 0.2277(3) 0.3848(2) -0.0136(5) 0.0516(12) Uani 1 1 d . . . . .
C11 C 0.0232(3) 0.3351(2) -0.3934(6) 0.0541(13) Uani 1 1 d . . . . .
H11 H -0.019816 0.329743 -0.469621 0.065 Uiso 1 1 calc R . . . .
C3 C 0.2769(3) 0.1481(2) 0.1437(5) 0.0555(13) Uani 1 1 d . . . . .
H3 H 0.277161 0.114025 0.166928 0.067 Uiso 1 1 calc R . . . .
C25 C 0.4099(3) 0.3208(2) 0.4220(5) 0.0497(12) Uani 1 1 d . . . . .
H25 H 0.368623 0.343218 0.418236 0.060 Uiso 1 1 calc R . . . .
C12 C 0.0455(3) 0.3807(2) -0.3242(6) 0.0609(15) Uani 1 1 d . . . . .
H12 H 0.018951 0.411276 -0.344721 0.073 Uiso 1 1 calc R . . . .
C14 C 0.1653(3) 0.4043(2) -0.1178(5) 0.0528(13) Uani 1 1 d . . . . .
C13 C 0.1146(3) 0.3731(2) -0.2186(5) 0.0507(12) Uani 1 1 d . . . . .
C21 C 0.4652(3) 0.2497(2) 0.3325(6) 0.0581(14) Uani 1 1 d . . . . .
H21 H 0.461975 0.224131 0.265295 0.070 Uiso 1 1 calc R . . . .
C16 C 0.2958(3) 0.4100(2) 0.0659(5) 0.0605(15) Uani 1 1 d . . . . .
H16 H 0.305772 0.444418 0.062689 0.073 Uiso 1 1 calc R . . . .
C27 C 0.7418(3) 0.2135(2) 0.8843(6) 0.0580(14) Uani 1 1 d . . . . .
C28 C 0.7963(3) 0.2170(2) 1.0249(6) 0.0557(13) Uani 1 1 d . . . . .
C31 C 0.8360(3) 0.2616(2) 1.0799(6) 0.0552(13) Uani 1 1 d . . . . .
H31 H 0.828608 0.291329 1.027084 0.066 Uiso 1 1 calc R . . . .
C33 C 0.1735(3) 0.0908(2) -0.1061(6) 0.0670(17) Uani 1 1 d . . . . .
C32 C 0.8857(3) 0.2603(2) 1.2131(6) 0.0560(13) Uani 1 1 d . . . . .
H32 H 0.911459 0.290116 1.247669 0.067 Uiso 1 1 calc R . . . .
C17 C 0.3436(3) 0.3756(2) 0.1473(6) 0.0619(15) Uani 1 1 d . . . . .
H17 H 0.392731 0.382509 0.206199 0.074 Uiso 1 1 calc R . . . .
C42 C 0.1326(4) 0.5648(2) -0.1315(7) 0.0682(17) Uani 1 1 d . . . . .
C29 C 0.8113(4) 0.1747(3) 1.1110(6) 0.0657(16) Uani 1 1 d . . . . .
H29 H 0.787155 0.144075 1.079690 0.079 Uiso 1 1 calc R . . . .
C30 C 0.8616(4) 0.1781(3) 1.2414(6) 0.0722(18) Uani 1 1 d . . . . .
H30 H 0.870060 0.149017 1.297031 0.087 Uiso 1 1 calc R . . . .
C38 C 0.0995(4) 0.0685(3) -0.1270(10) 0.1058(18) Uani 1 1 d . U . . .
C34 C 0.2368(4) 0.0586(3) -0.0903(9) 0.094(3) Uani 1 1 d . . . . .
F01J F 0.1700(6) 0.4686(3) -0.3646(10) 0.088(4) Uani 0.476(11) 1 d . . P A 1
F10 F 0.0548(5) 0.4550(3) -0.0017(10) 0.076(4) Uani 0.442(11) 1 d . . P B 1
C41 C 0.1075(7) 0.5379(3) -0.0441(12) 0.116(3) Uani 1 1 d . . . . .
C40 C 0.1195(7) 0.4853(3) -0.0378(11) 0.116(3) Uani 1 1 d . . . . .
C37 C 0.0878(4) 0.0170(3) -0.1346(10) 0.1058(18) Uani 1 1 d . U . . .
F2AA F 0.1345(4) -0.0641(2) -0.0878(9) 0.086(3) Uani 0.619(12) 1 d . . P C 1
F4 F 0.1601(8) -0.0635(3) -0.2166(14) 0.098(6) Uani 0.381(12) 1 d . . P C 2
F16 F 0.0099(3) -0.0006(2) -0.1399(9) 0.067(3) Uani 0.678(17) 1 d . . P D 1
F3 F 0.0337(7) -0.0076(4) -0.2277(16) 0.060(5) Uani 0.322(17) 1 d . . P D 2
F5 F 0.2828(4) -0.0259(3) -0.0485(14) 0.089(4) Uani 0.594(19) 1 d . . P C 1
F1AB F 0.3053(7) -0.0182(4) -0.1470(15) 0.078(5) Uani 0.406(19) 1 d . . P C 2
F3AA F 0.1070(7) 0.5632(3) 0.0934(8) 0.107(5) Uani 0.524(14) 1 d . . P E 1
F1AA F 0.1383(7) 0.5687(3) -0.3759(11) 0.089(4) Uani 0.447(12) 1 d . . P A 1
F7 F 0.2320(8) 0.5696(3) -0.2599(10) 0.129(5) Uani 0.553(12) 1 d . . P A 2
F6 F 0.2542(7) 0.4694(3) -0.2435(9) 0.100(4) Uani 0.524(11) 1 d . . P A 2
F01L F 0.1292(6) 0.4633(3) 0.0999(7) 0.102(4) Uani 0.558(11) 1 d . . P B 2
F9 F 0.0401(6) 0.5560(3) -0.0094(13) 0.101(5) Uani 0.476(14) 1 d . . P E 2
C0AA C 0.2016(18) 0.4886(5) -0.181(2) 0.053(7) Uani 0.44(5) 1 d . . P A 1
C1AA C 0.1852(15) 0.5420(4) -0.1949(19) 0.083(7) Uani 0.61(4) 1 d . . P A 1
C44 C 0.1576(17) 0.4906(5) -0.246(3) 0.071(7) Uani 0.56(5) 1 d . . P A 2
C43 C 0.1373(13) 0.5431(6) -0.263(2) 0.058(6) Uani 0.39(4) 1 d . . P A 2
C36 C 0.1653(11) -0.0130(6) -0.179(3) 0.105(2) Uani 0.467(18) 1 d . U P C 1
C35 C 0.2405(13) 0.0082(6) -0.150(4) 0.057(10) Uani 0.37(5) 1 d . . P C 1
C19A C 0.1436(7) -0.0143(4) -0.0832(13) 0.059(4) Uani 0.533(18) 1 d . . P C 2
C44A C 0.2202(10) 0.0050(5) -0.070(3) 0.078(6) Uani 0.63(5) 1 d . . P C 2
H2 H 0.178(2) 0.3127(17) -0.182(4) 0.020(10) Uiso 1 1 d . . . . .
H1 H 0.163(4) 0.241(3) -0.134(7) 0.08(2) Uiso 1 1 d . . . . .
H4 H 0.209(4) 0.309(2) -0.005(8) 0.12(3) Uiso 1 1 d D . . . .


_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
F2 C38 1.320(9) . ?
F1 C34 1.339(8) . ?
F8 C42 1.363(7) . ?
N3 C4 1.385(7) . ?
N3 C1 1.370(6) . ?
N4 C18 1.375(6) . ?
N4 C15 1.410(7) . ?
N4 H4 0.84(2) . ?
N1 C9 1.343(6) . ?
N1 C6 1.368(7) . ?
N1 H1 0.89(7) . ?
O1 C27 1.254(7) . ?
N2 C10 1.359(6) . ?
N2 C13 1.359(7) . ?
N2 H2 0.85(4) . ?
N6 H6 0.8600 . ?
N6 N5 1.361(5) . ?
N6 C27 1.356(7) . ?
N5 C26 1.297(7) . ?
N7 C32 1.324(8) . ?
N7 C30 1.338(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(7) . ?
C8 C7 1.371(7) . ?
C10 C9 1.408(8) . ?
C10 C11 1.411(7) . ?
C23 C24 1.392(8) . ?
C23 C22 1.402(8) . ?
C23 C26 1.450(7) . ?
C4 C5 1.407(7) . ?
C4 C3 1.419(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(7) . ?
C19 C20 1.477(7) . ?
C19 C18 1.422(7) . ?
C19 C1 1.419(7) . ?
C6 C7 1.419(7) . ?
C6 C5 1.419(7) . ?
C39 C14 1.500(8) . ?
C39 C40 1.317(10) . ?
C39 C0AA 1.326(18) . ?
C39 C44 1.44(2) . ?
C7 H7 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.375(7) . ?
C26 H26 0.9300 . ?
C20 C25 1.400(7) . ?
C20 C21 1.390(8) . ?
C5 C33 1.494(8) . ?
C2 H2A 0.9300 . ?
C2 C1 1.438(8) . ?
C2 C3 1.369(8) . ?
C18 C17 1.422(8) . ?
C15 C14 1.396(7) . ?
C15 C16 1.421(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(7) . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.398(7) . ?
C14 C13 1.417(7) . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.353(8) . ?
C27 C28 1.465(7) . ?
C28 C31 1.406(8) . ?
C28 C29 1.383(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.371(7) . ?
C33 C38 1.394(9) . ?
C33 C34 1.379(9) . ?
C32 H32 0.9300 . ?
C17 H17 0.9300 . ?
C42 C41 1.263(11) . ?
C42 C1AA 1.365(18) . ?
C42 C43 1.42(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.357(8) . ?
C30 H30 0.9300 . ?
C38 C37 1.378(10) . ?
C34 C35 1.46(2) . ?
C34 C44A 1.469(17) . ?
F01J C0AA 1.81(2) . ?
F10 C40 1.497(13) . ?
C41 C40 1.407(11) . ?
C41 F3AA 1.492(12) . ?
C41 F9 1.389(13) . ?
C40 F01L 1.426(11) . ?
C37 F16 1.432(10) . ?
C37 F3 1.314(12) . ?
C37 C36 1.72(3) . ?
C37 C19A 1.286(13) . ?
F2AA C36 1.77(2) . ?
F4 C19A 1.904(18) . ?
F5 C35 1.40(2) . ?
F1AA C1AA 1.88(2) . ?
F7 C43 1.80(2) . ?
F6 C44 1.78(3) . ?
C0AA C1AA 1.442(19) . ?
C44 C43 1.43(2) . ?
C36 C35 1.40(3) . ?
C19A C44A 1.41(2) . ?

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
C1 N3 C4 109.2(4) . . ?
C18 N4 C15 110.3(4) . . ?
C18 N4 H4 121(6) . . ?
C15 N4 H4 129(6) . . ?
C9 N1 C6 110.3(4) . . ?
C9 N1 H1 128(5) . . ?
C6 N1 H1 119(5) . . ?
C10 N2 H2 127(3) . . ?
C13 N2 C10 112.2(4) . . ?
C13 N2 H2 120(3) . . ?
N5 N6 H6 120.9 . . ?
C27 N6 H6 120.9 . . ?
C27 N6 N5 118.2(5) . . ?
C26 N5 N6 116.5(5) . . ?
C32 N7 C30 115.0(5) . . ?
C9 C8 H8 126.6 . . ?
C7 C8 H8 126.6 . . ?
C7 C8 C9 106.8(4) . . ?
N2 C10 C9 115.5(4) . . ?
N2 C10 C11 106.1(5) . . ?
C9 C10 C11 138.0(5) . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 C26 120.2(5) . . ?
C22 C23 C26 122.0(5) . . ?
N3 C4 C5 124.1(5) . . ?
N3 C4 C3 107.5(4) . . ?
C5 C4 C3 128.4(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 H24 119.3 . . ?
C18 C19 C20 115.6(5) . . ?
C1 C19 C20 118.9(5) . . ?
C1 C19 C18 125.4(4) . . ?
N1 C9 C8 108.0(5) . . ?
N1 C9 C10 115.4(4) . . ?
C10 C9 C8 136.5(4) . . ?
N1 C6 C7 106.5(4) . . ?
N1 C6 C5 118.9(4) . . ?
C5 C6 C7 134.5(5) . . ?
C40 C39 C14 122.9(6) . . ?
C40 C39 C0AA 114.8(8) . . ?
C40 C39 C44 111.0(8) . . ?
C0AA C39 C14 119.0(9) . . ?
C44 C39 C14 123.1(7) . . ?
C8 C7 C6 108.2(5) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
N5 C26 C23 119.7(5) . . ?
N5 C26 H26 120.1 . . ?
C23 C26 H26 120.1 . . ?
C25 C20 C19 121.8(5) . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 C25 116.6(4) . . ?
C4 C5 C6 122.8(5) . . ?
C4 C5 C33 120.5(4) . . ?
C6 C5 C33 116.7(4) . . ?
C1 C2 H2A 126.2 . . ?
C3 C2 H2A 126.2 . . ?
C3 C2 C1 107.5(4) . . ?
N4 C18 C19 124.5(5) . . ?
N4 C18 C17 105.9(5) . . ?
C17 C18 C19 129.6(4) . . ?
N3 C1 C19 125.8(5) . . ?
N3 C1 C2 107.5(4) . . ?
C19 C1 C2 126.7(4) . . ?
N4 C15 C16 105.4(4) . . ?
C14 C15 N4 125.6(5) . . ?
C14 C15 C16 128.8(5) . . ?
C10 C11 H11 126.4 . . ?
C12 C11 C10 107.2(4) . . ?
C12 C11 H11 126.4 . . ?
C4 C3 H3 125.9 . . ?
C2 C3 C4 108.2(5) . . ?
C2 C3 H3 125.9 . . ?
C24 C25 C20 121.3(5) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C11 C12 H12 125.7 . . ?
C11 C12 C13 108.6(5) . . ?
C13 C12 H12 125.7 . . ?
C15 C14 C39 117.5(5) . . ?
C15 C14 C13 122.2(5) . . ?
C13 C14 C39 120.3(5) . . ?
N2 C13 C12 105.8(4) . . ?
N2 C13 C14 119.1(4) . . ?
C12 C13 C14 135.0(5) . . ?
C22 C21 C20 122.7(5) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C15 C16 H16 125.6 . . ?
C17 C16 C15 108.7(5) . . ?
C17 C16 H16 125.6 . . ?
O1 C27 N6 121.4(5) . . ?
O1 C27 C28 121.5(5) . . ?
N6 C27 C28 117.1(5) . . ?
C31 C28 C27 123.9(5) . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 C31 116.5(5) . . ?
C28 C31 H31 120.7 . . ?
C32 C31 C28 118.6(5) . . ?
C32 C31 H31 120.7 . . ?
C38 C33 C5 121.0(6) . . ?
C34 C33 C5 122.2(6) . . ?
C34 C33 C38 116.8(6) . . ?
N7 C32 C31 125.1(6) . . ?
N7 C32 H32 117.4 . . ?
C31 C32 H32 117.4 . . ?
C18 C17 H17 125.2 . . ?
C16 C17 C18 109.5(5) . . ?
C16 C17 H17 125.2 . . ?
F8 C42 C1AA 121.9(7) . . ?
F8 C42 C43 114.1(9) . . ?
C41 C42 F8 120.7(7) . . ?
C41 C42 C1AA 115.8(8) . . ?
C41 C42 C43 118.6(9) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.2 . . ?
N7 C30 C29 125.2(6) . . ?
N7 C30 H30 117.4 . . ?
C29 C30 H30 117.4 . . ?
F2 C38 C33 122.1(6) . . ?
F2 C38 C37 114.8(7) . . ?
C37 C38 C33 123.1(7) . . ?
F1 C34 C33 122.0(6) . . ?
F1 C34 C35 103.7(13) . . ?
F1 C34 C44A 121.5(8) . . ?
C33 C34 C35 129.2(8) . . ?
C33 C34 C44A 115.5(10) . . ?
C42 C41 C40 120.9(8) . . ?
C42 C41 F3AA 115.0(9) . . ?
C42 C41 F9 115.0(8) . . ?
C40 C41 F3AA 116.0(9) . . ?
F9 C41 C40 117.2(9) . . ?
C39 C40 F10 112.2(8) . . ?
C39 C40 C41 123.4(8) . . ?
C39 C40 F01L 114.5(7) . . ?
C41 C40 F10 115.2(8) . . ?
C41 C40 F01L 115.3(8) . . ?
C38 C37 F16 116.8(8) . . ?
C38 C37 C36 110.8(9) . . ?
F16 C37 C36 130.3(8) . . ?
F3 C37 C38 126.9(7) . . ?
C19A C37 C38 121.8(8) . . ?
C19A C37 F3 107.7(9) . . ?
C39 C0AA F01J 100.2(16) . . ?
C39 C0AA C1AA 117.3(17) . . ?
C1AA C0AA F01J 100.7(15) . . ?
C42 C1AA F1AA 93.6(13) . . ?
C42 C1AA C0AA 122.0(11) . . ?
C0AA C1AA F1AA 119.2(14) . . ?
C39 C44 F6 92.2(16) . . ?
C43 C44 C39 124.8(13) . . ?
C43 C44 F6 121.1(14) . . ?
C42 C43 F7 94.6(13) . . ?
C42 C43 C44 110.9(16) . . ?
C44 C43 F7 99.9(15) . . ?
C37 C36 F2AA 82.7(14) . . ?
C35 C36 C37 121.9(17) . . ?
C35 C36 F2AA 126.4(16) . . ?
F5 C35 C34 112(2) . . ?
C36 C35 C34 109(2) . . ?
C36 C35 F5 101(2) . . ?
C37 C19A F4 113.8(9) . . ?
C37 C19A C44A 114.8(10) . . ?
C44A C19A F4 90.8(13) . . ?
C19A C44A C34 123.5(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 -0.140 503.4 133.4 ?
2 0.500 0.000 -0.299 503.4 133.4 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.626
_oxdiff_exptl_absorpt_empirical_full_min 0.556
####################################################################### 
# 
# 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_jianfree
_database_code_depnum_ccdc_archive 'CCDC 1975879'
loop_
_audit_author_name
_audit_author_address
'Junjia Fang'
;South China University of Technology
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H21 F10 N7 O'
_chemical_formula_sum            'C44 H21 F10 N7 O'
_chemical_formula_weight         853.68
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   41.430(4)
_cell_length_b                   16.3457(14)
_cell_length_c                   12.9588(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8775.7(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3141
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.4910
_cell_measurement_theta_min      2.8910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27395
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.714
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  46.00   1.00    4.00    --  -41.23   0.00-180.00  127
  2  ω     43.00  69.00   1.00    4.00    --   41.23-125.00  30.00   26
  3  ω     30.00  58.00   1.00    4.00    --   41.23-125.00 120.00   28
  4  ω     35.00 126.00   1.00    5.00    --  106.95 -45.00  30.00   91
  5  ω    127.00 154.00   1.00    5.00    --  106.95  61.00  60.00   27
  6  ω     78.00 104.00   1.00    5.00    --  106.95  61.00  60.00   26
  7  ω     37.00 130.00   1.00    5.00    --  106.95 -61.00 -90.00   93
  8  ω     43.00  95.00   1.00    5.00    --  106.95 -95.00-150.00   52
  9  ω     83.00 112.00   1.00    8.00    --   41.23  77.00-150.00   29
 10  ω    123.00 164.00   1.00   10.00    --  106.95  77.00  60.00   41
 11  ω     46.00  72.00   1.00   10.00    --  106.95 -95.00 169.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0225101000
_diffrn_orient_matrix_UB_12      -0.0697414000
_diffrn_orient_matrix_UB_13      0.0341002000
_diffrn_orient_matrix_UB_21      0.0289748000
_diffrn_orient_matrix_UB_22      0.0454585000
_diffrn_orient_matrix_UB_23      -0.0482137000
_diffrn_orient_matrix_UB_31      0.0060259000
_diffrn_orient_matrix_UB_32      0.0441251000
_diffrn_orient_matrix_UB_33      0.1032335000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4282
_reflns_number_total             8624
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0851
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), N6(H6), C4(H4A), C37(H37), C3(H3), C33(H33), C18(H18),
 C17(H17), C34(H34), C35(H35), C38(H38), C42(H42), C41(H41), C14(H14), C44(H44),
  C8(H8), C43(H43), C9(H9), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_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
F4 F 0.51534(6) 0.76467(18) 0.71687(19) 0.0748(7) Uani 1 1 d . . . . .
F5 F 0.47730(7) 0.83510(19) 0.3861(2) 0.0868(9) Uani 1 1 d . . . . .
N1 N 0.45563(8) 0.5996(2) 0.4621(2) 0.0522(8) Uani 1 1 d . . . . .
N4 N 0.43156(7) 0.6464(2) 0.6526(2) 0.0517(8) Uani 1 1 d . . . . .
H4 H 0.432527 0.601890 0.617448 0.062 Uiso 1 1 calc R U . . .
N2 N 0.42838(8) 0.4562(2) 0.4738(2) 0.0573(8) Uani 1 1 d . . . . .
H2 H 0.423657 0.493441 0.518188 0.069 Uiso 1 1 calc R U . . .
N3 N 0.39759(8) 0.4915(2) 0.6459(2) 0.0550(8) Uani 1 1 d . . . . .
F3 F 0.55731(7) 0.8871(3) 0.7085(3) 0.1168(13) Uani 1 1 d . . . . .
N5 N 0.26823(8) 0.6371(3) 0.8966(3) 0.0670(10) Uani 1 1 d . . . . .
N6 N 0.23582(8) 0.6346(3) 0.9209(3) 0.0712(11) Uani 1 1 d . . . . .
H6 H 0.229733 0.638535 0.984173 0.085 Uiso 1 1 calc R U . . .
N7 N 0.11438(8) 0.6072(2) 0.9360(3) 0.0612(9) Uani 1 1 d . . . . .
F1 F 0.51885(10) 0.9584(2) 0.3790(3) 0.1207(13) Uani 1 1 d . . . . .
O1 O 0.22047(8) 0.6254(3) 0.7545(2) 0.1035(14) Uani 1 1 d . . . . .
C2 C 0.44989(8) 0.7151(2) 0.6316(3) 0.0494(8) Uani 1 1 d . . . . .
C32 C 0.37176(9) 0.6226(2) 0.8721(3) 0.0515(9) Uani 1 1 d . . . . .
F2 F 0.55956(9) 0.9857(3) 0.5406(3) 0.1432(17) Uani 1 1 d . . . . .
C19 C 0.47805(9) 0.6606(3) 0.4780(3) 0.0517(9) Uani 1 1 d . . . . .
C15 C 0.45087(10) 0.4659(3) 0.3974(3) 0.0567(10) Uani 1 1 d . . . . .
C5 C 0.41147(9) 0.6576(3) 0.7369(3) 0.0510(9) Uani 1 1 d . . . . .
C6 C 0.38971(9) 0.6011(2) 0.7753(3) 0.0498(9) Uani 1 1 d . . . . .
C1 C 0.47274(9) 0.7221(3) 0.5532(3) 0.0520(9) Uani 1 1 d . . . . .
C16 C 0.46791(10) 0.5405(3) 0.3989(3) 0.0563(10) Uani 1 1 d . . . . .
C4 C 0.41784(9) 0.7399(3) 0.7699(3) 0.0547(9) Uani 1 1 d . . . . .
H4A H 0.407782 0.766181 0.824787 0.066 Uiso 1 1 calc R U . . .
C37 C 0.33855(9) 0.6266(3) 0.8736(3) 0.0548(10) Uani 1 1 d . . . . .
H37 H 0.327012 0.620312 0.812571 0.066 Uiso 1 1 calc R U . . .
C36 C 0.32191(9) 0.6402(3) 0.9670(3) 0.0572(10) Uani 1 1 d . . . . .
C7 C 0.38390(9) 0.5224(3) 0.7339(3) 0.0547(9) Uani 1 1 d . . . . .
C3 C 0.44101(9) 0.7736(3) 0.7079(3) 0.0549(9) Uani 1 1 d . . . . .
H3 H 0.449541 0.825989 0.714427 0.066 Uiso 1 1 calc R U . . .
C12 C 0.41449(10) 0.3816(3) 0.4717(3) 0.0585(10) Uani 1 1 d . . . . .
C33 C 0.38872(10) 0.6354(3) 0.9635(3) 0.0601(10) Uani 1 1 d . . . . .
H33 H 0.411162 0.633859 0.962894 0.072 Uiso 1 1 calc R U . . .
C20 C 0.49458(9) 0.7937(3) 0.5516(3) 0.0554(10) Uani 1 1 d . . . . .
C11 C 0.39278(11) 0.3609(3) 0.5506(3) 0.0644(11) Uani 1 1 d . . . . .
C18 C 0.50483(10) 0.6392(3) 0.4170(3) 0.0588(10) Uani 1 1 d . . . . .
H18 H 0.523571 0.669976 0.409809 0.071 Uiso 1 1 calc R U . . .
C25 C 0.51588(10) 0.8116(3) 0.6326(3) 0.0626(11) Uani 1 1 d . . . . .
C17 C 0.49886(10) 0.5655(3) 0.3698(3) 0.0632(11) Uani 1 1 d . . . . .
H17 H 0.512870 0.537351 0.326415 0.076 Uiso 1 1 calc R U . . .
C34 C 0.37284(10) 0.6504(3) 1.0543(3) 0.0648(12) Uani 1 1 d . . . . .
H34 H 0.384436 0.659863 1.114575 0.078 Uiso 1 1 calc R U . . .
C35 C 0.33945(10) 0.6513(3) 1.0558(3) 0.0621(11) Uani 1 1 d . . . . .
H35 H 0.328709 0.659594 1.117930 0.075 Uiso 1 1 calc R U . . .
C38 C 0.28708(10) 0.6406(3) 0.9744(3) 0.0615(11) Uani 1 1 d . . . . .
H38 H 0.277858 0.643528 1.039695 0.074 Uiso 1 1 calc R U . . .
C10 C 0.38515(10) 0.4139(3) 0.6327(3) 0.0599(10) Uani 1 1 d . . . . .
C40 C 0.17959(10) 0.6186(3) 0.8817(3) 0.0613(11) Uani 1 1 d . . . . .
C42 C 0.13575(10) 0.6439(3) 0.9955(4) 0.0655(11) Uani 1 1 d . . . . .
H42 H 0.128543 0.667129 1.056836 0.079 Uiso 1 1 calc R U . . .
C21 C 0.49719(11) 0.8449(3) 0.4663(3) 0.0662(12) Uani 1 1 d . . . . .
C41 C 0.16838(11) 0.6501(3) 0.9720(3) 0.0698(12) Uani 1 1 d . . . . .
H41 H 0.182459 0.675563 1.017757 0.084 Uiso 1 1 calc R U . . .
C26 C 0.37815(13) 0.2775(3) 0.5483(4) 0.0741(13) Uani 1 1 d . . . . .
C14 C 0.45027(12) 0.3921(3) 0.3424(3) 0.0713(12) Uani 1 1 d . . . . .
H14 H 0.463076 0.379670 0.285623 0.086 Uiso 1 1 calc R U . . .
C44 C 0.15751(10) 0.5780(3) 0.8196(3) 0.0692(12) Uani 1 1 d . . . . .
H44 H 0.164186 0.553786 0.758226 0.083 Uiso 1 1 calc R U . . .
C39 C 0.21383(10) 0.6260(4) 0.8459(3) 0.0723(13) Uani 1 1 d . . . . .
C8 C 0.36230(11) 0.4618(3) 0.7759(4) 0.0724(13) Uani 1 1 d . . . . .
H8 H 0.350120 0.467675 0.835726 0.087 Uiso 1 1 calc R U . . .
C43 C 0.12589(11) 0.5737(3) 0.8492(4) 0.0723(13) Uani 1 1 d . . . . .
H43 H 0.111529 0.545970 0.806584 0.087 Uiso 1 1 calc R U . . .
C9 C 0.36262(12) 0.3956(3) 0.7150(4) 0.0773(14) Uani 1 1 d . . . . .
H9 H 0.350795 0.347747 0.723734 0.093 Uiso 1 1 calc R U . . .
C13 C 0.42770(12) 0.3410(3) 0.3861(3) 0.0700(12) Uani 1 1 d . . . . .
H13 H 0.422193 0.288969 0.363037 0.084 Uiso 1 1 calc R U . . .
F8 F 0.33680(16) 0.0485(3) 0.5451(4) 0.197(3) Uani 1 1 d . . . . .
C22 C 0.51854(13) 0.9096(3) 0.4626(4) 0.0809(15) Uani 1 1 d . . . . .
F6 F 0.34109(13) 0.3171(3) 0.4235(6) 0.225(3) Uani 1 1 d . . . . .
C24 C 0.53731(11) 0.8743(4) 0.6289(4) 0.0798(15) Uani 1 1 d . . . . .
F10 F 0.41780(17) 0.2257(3) 0.6571(5) 0.217(3) Uani 1 1 d . . . . .
C23 C 0.53894(14) 0.9225(4) 0.5445(5) 0.0944(18) Uani 1 1 d . . . . .
C27 C 0.39105(19) 0.2129(4) 0.6002(5) 0.110(2) Uani 1 1 d . . . . .
F7 F 0.31413(14) 0.1676(4) 0.4219(6) 0.243(3) Uani 1 1 d . . . . .
F9 F 0.3914(2) 0.0752(3) 0.6549(5) 0.254(4) Uani 1 1 d . . . . .
C31 C 0.35350(17) 0.2585(4) 0.4863(6) 0.113(2) Uani 1 1 d . . . . .
C29 C 0.3508(3) 0.1226(4) 0.5479(7) 0.131(3) Uani 1 1 d . . . . .
C30 C 0.3386(2) 0.1826(6) 0.4862(8) 0.143(3) Uani 1 1 d . . . . .
C28 C 0.3778(3) 0.1366(4) 0.6020(6) 0.144(3) Uani 1 1 d . . . . .
H1 H 0.4319(14) 0.604(4) 0.464(4) 0.12(2) Uiso 1 1 d . . . . .


_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
F4 C25 1.335(5) . ?
F5 C21 1.336(5) . ?
N1 C19 1.378(5) . ?
N1 C16 1.366(5) . ?
N1 H1 0.98(6) . ?
N4 H4 0.8600 . ?
N4 C2 1.382(5) . ?
N4 C5 1.385(5) . ?
N2 H2 0.8600 . ?
N2 C15 1.369(5) . ?
N2 C12 1.349(5) . ?
N3 C7 1.369(5) . ?
N3 C10 1.379(5) . ?
F3 C24 1.339(6) . ?
N5 N6 1.380(4) . ?
N5 C38 1.276(5) . ?
N6 H6 0.8600 . ?
N6 C39 1.340(5) . ?
N7 C42 1.319(5) . ?
N7 C43 1.338(6) . ?
F1 C22 1.345(6) . ?
O1 C39 1.215(5) . ?
C2 C1 1.393(5) . ?
C2 C3 1.424(5) . ?
C32 C6 1.501(5) . ?
C32 C37 1.378(5) . ?
C32 C33 1.393(5) . ?
F2 C23 1.342(6) . ?
C19 C1 1.418(5) . ?
C19 C18 1.407(5) . ?
C15 C16 1.409(6) . ?
C15 C14 1.400(6) . ?
C5 C6 1.384(5) . ?
C5 C4 1.436(6) . ?
C6 C7 1.414(6) . ?
C1 C20 1.479(6) . ?
C16 C17 1.398(6) . ?
C4 H4A 0.9300 . ?
C4 C3 1.368(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.411(5) . ?
C36 C35 1.372(5) . ?
C36 C38 1.446(5) . ?
C7 C8 1.442(6) . ?
C3 H3 0.9300 . ?
C12 C11 1.403(6) . ?
C12 C13 1.404(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(5) . ?
C20 C25 1.402(6) . ?
C20 C21 1.391(6) . ?
C11 C10 1.407(6) . ?
C11 C26 1.492(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.373(6) . ?
C25 C24 1.356(7) . ?
C17 H17 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.384(6) . ?
C35 H35 0.9300 . ?
C38 H38 0.9300 . ?
C10 C9 1.449(6) . ?
C40 C41 1.360(6) . ?
C40 C44 1.388(6) . ?
C40 C39 1.498(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.389(6) . ?
C21 C22 1.380(7) . ?
C41 H41 0.9300 . ?
C26 C27 1.361(8) . ?
C26 C31 1.337(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.376(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.367(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.339(7) . ?
C43 H43 0.9300 . ?
C9 H9 0.9300 . ?
C13 H13 0.9300 . ?
F8 C29 1.343(7) . ?
C22 C23 1.372(8) . ?
F6 C31 1.359(8) . ?
C24 C23 1.351(8) . ?
F10 C27 1.347(8) . ?
C27 C28 1.363(9) . ?
F7 C30 1.334(9) . ?
F9 C28 1.340(10) . ?
C31 C30 1.386(10) . ?
C29 C30 1.362(12) . ?
C29 C28 1.343(12) . ?

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
C19 N1 H1 128(4) . . ?
C16 N1 C19 110.5(3) . . ?
C16 N1 H1 116(4) . . ?
C2 N4 H4 123.9 . . ?
C2 N4 C5 112.2(3) . . ?
C5 N4 H4 123.9 . . ?
C15 N2 H2 123.8 . . ?
C12 N2 H2 123.8 . . ?
C12 N2 C15 112.4(3) . . ?
C7 N3 C10 106.8(3) . . ?
C38 N5 N6 114.6(3) . . ?
N5 N6 H6 120.0 . . ?
C39 N6 N5 119.9(4) . . ?
C39 N6 H6 120.0 . . ?
C42 N7 C43 116.0(4) . . ?
N4 C2 C1 125.7(3) . . ?
N4 C2 C3 105.5(3) . . ?
C1 C2 C3 128.7(4) . . ?
C37 C32 C6 121.2(3) . . ?
C37 C32 C33 119.0(3) . . ?
C33 C32 C6 119.8(3) . . ?
N1 C19 C1 120.8(3) . . ?
N1 C19 C18 105.5(3) . . ?
C18 C19 C1 133.3(4) . . ?
N2 C15 C16 115.5(3) . . ?
N2 C15 C14 104.8(4) . . ?
C14 C15 C16 139.6(4) . . ?
N4 C5 C6 125.9(4) . . ?
N4 C5 C4 104.3(3) . . ?
C6 C5 C4 129.7(4) . . ?
C5 C6 C32 117.8(4) . . ?
C5 C6 C7 125.6(3) . . ?
C7 C6 C32 116.5(3) . . ?
C2 C1 C19 123.2(4) . . ?
C2 C1 C20 119.4(3) . . ?
C19 C1 C20 117.1(3) . . ?
N1 C16 C15 115.7(3) . . ?
N1 C16 C17 107.2(4) . . ?
C17 C16 C15 135.2(4) . . ?
C5 C4 H4A 125.3 . . ?
C3 C4 C5 109.4(3) . . ?
C3 C4 H4A 125.3 . . ?
C32 C37 H37 119.7 . . ?
C32 C37 C36 120.5(4) . . ?
C36 C37 H37 119.7 . . ?
C37 C36 C38 123.0(4) . . ?
C35 C36 C37 118.8(4) . . ?
C35 C36 C38 118.2(4) . . ?
N3 C7 C6 125.5(4) . . ?
N3 C7 C8 108.5(4) . . ?
C6 C7 C8 126.0(4) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 C2 108.6(4) . . ?
C4 C3 H3 125.7 . . ?
N2 C12 C11 118.4(4) . . ?
N2 C12 C13 106.0(4) . . ?
C13 C12 C11 135.5(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C25 C20 C1 122.7(4) . . ?
C21 C20 C1 122.3(4) . . ?
C21 C20 C25 114.8(4) . . ?
C12 C11 C10 123.2(4) . . ?
C12 C11 C26 117.7(4) . . ?
C10 C11 C26 119.1(4) . . ?
C19 C18 H18 125.5 . . ?
C17 C18 C19 109.1(4) . . ?
C17 C18 H18 125.5 . . ?
F4 C25 C20 118.8(4) . . ?
F4 C25 C24 118.3(4) . . ?
C24 C25 C20 122.9(5) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 C16 107.6(4) . . ?
C18 C17 H17 126.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
N5 C38 C36 124.0(4) . . ?
N5 C38 H38 118.0 . . ?
C36 C38 H38 118.0 . . ?
N3 C10 C11 125.2(4) . . ?
N3 C10 C9 109.8(4) . . ?
C11 C10 C9 125.0(4) . . ?
C41 C40 C44 117.1(4) . . ?
C41 C40 C39 124.1(4) . . ?
C44 C40 C39 118.9(4) . . ?
N7 C42 H42 118.0 . . ?
N7 C42 C41 123.9(4) . . ?
C41 C42 H42 118.0 . . ?
F5 C21 C20 119.9(4) . . ?
F5 C21 C22 117.4(4) . . ?
C22 C21 C20 122.6(4) . . ?
C40 C41 C42 119.6(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C27 C26 C11 122.7(5) . . ?
C31 C26 C11 122.4(5) . . ?
C31 C26 C27 114.6(5) . . ?
C15 C14 H14 125.5 . . ?
C13 C14 C15 109.0(4) . . ?
C13 C14 H14 125.5 . . ?
C40 C44 H44 120.2 . . ?
C43 C44 C40 119.5(4) . . ?
C43 C44 H44 120.2 . . ?
N6 C39 C40 115.3(4) . . ?
O1 C39 N6 123.6(4) . . ?
O1 C39 C40 121.1(4) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 C7 109.0(4) . . ?
C9 C8 H8 125.5 . . ?
N7 C43 C44 123.8(4) . . ?
N7 C43 H43 118.1 . . ?
C44 C43 H43 118.1 . . ?
C10 C9 H9 127.1 . . ?
C8 C9 C10 105.9(4) . . ?
C8 C9 H9 127.1 . . ?
C12 C13 H13 126.2 . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 H13 126.2 . . ?
F1 C22 C21 119.2(5) . . ?
F1 C22 C23 121.7(5) . . ?
C23 C22 C21 119.1(5) . . ?
F3 C24 C25 119.7(5) . . ?
F3 C24 C23 120.1(5) . . ?
C23 C24 C25 120.1(5) . . ?
F2 C23 C22 118.8(6) . . ?
F2 C23 C24 120.8(6) . . ?
C24 C23 C22 120.4(5) . . ?
F10 C27 C26 118.2(5) . . ?
F10 C27 C28 117.5(7) . . ?
C28 C27 C26 124.2(7) . . ?
C26 C31 F6 119.0(6) . . ?
C26 C31 C30 123.3(7) . . ?
F6 C31 C30 117.6(7) . . ?
F8 C29 C30 118.3(9) . . ?
F8 C29 C28 121.8(9) . . ?
C28 C29 C30 119.6(7) . . ?
F7 C30 C31 120.2(10) . . ?
F7 C30 C29 121.0(8) . . ?
C29 C30 C31 118.6(7) . . ?
F9 C28 C27 121.8(9) . . ?
F9 C28 C29 119.4(7) . . ?
C29 C28 C27 118.8(8) . . ?

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
F4 C25 C24 F3 0.5(7) . . . . ?
F4 C25 C24 C23 179.1(5) . . . . ?
F5 C21 C22 F1 -1.2(7) . . . . ?
F5 C21 C22 C23 178.9(5) . . . . ?
N1 C19 C1 C2 16.6(6) . . . . ?
N1 C19 C1 C20 -168.4(4) . . . . ?
N1 C19 C18 C17 -2.6(5) . . . . ?
N1 C16 C17 C18 0.6(5) . . . . ?
N4 C2 C1 C19 5.9(6) . . . . ?
N4 C2 C1 C20 -169.0(4) . . . . ?
N4 C2 C3 C4 -1.0(4) . . . . ?
N4 C5 C6 C32 175.7(3) . . . . ?
N4 C5 C6 C7 -1.1(6) . . . . ?
N4 C5 C4 C3 -1.0(4) . . . . ?
N2 C15 C16 N1 -12.7(5) . . . . ?
N2 C15 C16 C17 149.4(5) . . . . ?
N2 C15 C14 C13 0.4(5) . . . . ?
N2 C12 C11 C10 -0.9(7) . . . . ?
N2 C12 C11 C26 -178.8(4) . . . . ?
N2 C12 C13 C14 2.6(5) . . . . ?
N3 C7 C8 C9 -0.3(6) . . . . ?
N3 C10 C9 C8 -0.6(6) . . . . ?
F3 C24 C23 F2 -2.8(8) . . . . ?
F3 C24 C23 C22 179.9(5) . . . . ?
N5 N6 C39 O1 -5.0(9) . . . . ?
N5 N6 C39 C40 176.2(4) . . . . ?
N6 N5 C38 C36 177.3(4) . . . . ?
N7 C42 C41 C40 1.6(8) . . . . ?
F1 C22 C23 F2 0.3(8) . . . . ?
F1 C22 C23 C24 177.7(5) . . . . ?
C2 N4 C5 C6 178.3(4) . . . . ?
C2 N4 C5 C4 0.3(4) . . . . ?
C2 C1 C20 C25 60.0(5) . . . . ?
C2 C1 C20 C21 -124.7(4) . . . . ?
C32 C6 C7 N3 179.4(4) . . . . ?
C32 C6 C7 C8 0.4(6) . . . . ?
C32 C37 C36 C35 1.6(7) . . . . ?
C32 C37 C36 C38 -176.5(4) . . . . ?
C32 C33 C34 C35 1.2(7) . . . . ?
C19 N1 C16 C15 164.6(3) . . . . ?
C19 N1 C16 C17 -2.3(5) . . . . ?
C19 C1 C20 C25 -115.2(4) . . . . ?
C19 C1 C20 C21 60.1(5) . . . . ?
C19 C18 C17 C16 1.2(5) . . . . ?
C15 N2 C12 C11 175.2(4) . . . . ?
C15 N2 C12 C13 -2.5(5) . . . . ?
C15 C16 C17 C18 -162.6(4) . . . . ?
C15 C14 C13 C12 -1.9(6) . . . . ?
C5 N4 C2 C1 178.6(4) . . . . ?
C5 N4 C2 C3 0.4(4) . . . . ?
C5 C6 C7 N3 -3.8(7) . . . . ?
C5 C6 C7 C8 177.2(4) . . . . ?
C5 C4 C3 C2 1.2(5) . . . . ?
C6 C32 C37 C36 174.7(4) . . . . ?
C6 C32 C33 C34 -176.1(4) . . . . ?
C6 C5 C4 C3 -178.8(4) . . . . ?
C6 C7 C8 C9 178.8(4) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
C1 C19 C18 C17 169.4(4) . . . . ?
C1 C20 C25 F4 -3.4(6) . . . . ?
C1 C20 C25 C24 176.0(4) . . . . ?
C1 C20 C21 F5 6.7(6) . . . . ?
C1 C20 C21 C22 -177.1(4) . . . . ?
C16 N1 C19 C1 -170.3(4) . . . . ?
C16 N1 C19 C18 3.0(4) . . . . ?
C16 C15 C14 C13 176.7(5) . . . . ?
C4 C5 C6 C32 -6.9(6) . . . . ?
C4 C5 C6 C7 176.4(4) . . . . ?
C37 C32 C6 C5 120.3(4) . . . . ?
C37 C32 C6 C7 -62.6(5) . . . . ?
C37 C32 C33 C34 1.2(7) . . . . ?
C37 C36 C35 C34 0.8(7) . . . . ?
C37 C36 C38 N5 -7.4(8) . . . . ?
C7 N3 C10 C11 179.5(4) . . . . ?
C7 N3 C10 C9 0.4(5) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C3 C2 C1 C19 -176.3(4) . . . . ?
C3 C2 C1 C20 8.8(6) . . . . ?
C12 N2 C15 C16 -176.0(3) . . . . ?
C12 N2 C15 C14 1.3(5) . . . . ?
C12 C11 C10 N3 0.3(7) . . . . ?
C12 C11 C10 C9 179.2(5) . . . . ?
C12 C11 C26 C27 93.4(7) . . . . ?
C12 C11 C26 C31 -79.1(7) . . . . ?
C33 C32 C6 C5 -62.4(5) . . . . ?
C33 C32 C6 C7 114.7(4) . . . . ?
C33 C32 C37 C36 -2.6(6) . . . . ?
C33 C34 C35 C36 -2.2(8) . . . . ?
C20 C25 C24 F3 -178.9(4) . . . . ?
C20 C25 C24 C23 -0.3(8) . . . . ?
C20 C21 C22 F1 -177.6(4) . . . . ?
C20 C21 C22 C23 2.5(7) . . . . ?
C11 C12 C13 C14 -174.4(5) . . . . ?
C11 C10 C9 C8 -179.7(5) . . . . ?
C11 C26 C27 F10 1.1(10) . . . . ?
C11 C26 C27 C28 178.1(7) . . . . ?
C11 C26 C31 F6 -0.5(11) . . . . ?
C11 C26 C31 C30 -176.9(7) . . . . ?
C18 C19 C1 C2 -154.4(4) . . . . ?
C18 C19 C1 C20 20.6(7) . . . . ?
C25 C20 C21 F5 -177.7(4) . . . . ?
C25 C20 C21 C22 -1.5(6) . . . . ?
C25 C24 C23 F2 178.6(5) . . . . ?
C25 C24 C23 C22 1.3(8) . . . . ?
C35 C36 C38 N5 174.5(5) . . . . ?
C38 N5 N6 C39 -176.0(5) . . . . ?
C38 C36 C35 C34 179.0(5) . . . . ?
C10 N3 C7 C6 -179.2(4) . . . . ?
C10 N3 C7 C8 -0.1(5) . . . . ?
C10 C11 C26 C27 -84.6(7) . . . . ?
C10 C11 C26 C31 103.0(7) . . . . ?
C40 C44 C43 N7 0.3(8) . . . . ?
C42 N7 C43 C44 -1.8(7) . . . . ?
C21 C20 C25 F4 -179.0(4) . . . . ?
C21 C20 C25 C24 0.4(6) . . . . ?
C21 C22 C23 F2 -179.8(5) . . . . ?
C21 C22 C23 C24 -2.4(8) . . . . ?
C41 C40 C44 C43 2.2(7) . . . . ?
C41 C40 C39 N6 26.4(8) . . . . ?
C41 C40 C39 O1 -152.5(6) . . . . ?
C26 C11 C10 N3 178.1(4) . . . . ?
C26 C11 C10 C9 -3.0(7) . . . . ?
C26 C27 C28 F9 -179.6(8) . . . . ?
C26 C27 C28 C29 1.5(14) . . . . ?
C26 C31 C30 F7 -179.8(8) . . . . ?
C26 C31 C30 C29 -4.1(14) . . . . ?
C14 C15 C16 N1 171.2(5) . . . . ?
C14 C15 C16 C17 -26.7(9) . . . . ?
C44 C40 C41 C42 -3.1(7) . . . . ?
C44 C40 C39 N6 -154.2(5) . . . . ?
C44 C40 C39 O1 26.9(8) . . . . ?
C39 C40 C41 C42 176.3(5) . . . . ?
C39 C40 C44 C43 -177.3(5) . . . . ?
C43 N7 C42 C41 0.9(7) . . . . ?
C13 C12 C11 C10 175.8(5) . . . . ?
C13 C12 C11 C26 -2.0(8) . . . . ?
F8 C29 C30 F7 -2.3(14) . . . . ?
F8 C29 C30 C31 -178.0(7) . . . . ?
F8 C29 C28 C27 178.9(7) . . . . ?
F8 C29 C28 F9 0.0(14) . . . . ?
F6 C31 C30 F7 3.7(13) . . . . ?
F6 C31 C30 C29 179.5(9) . . . . ?
F10 C27 C28 F9 -2.6(14) . . . . ?
F10 C27 C28 C29 178.5(8) . . . . ?
C27 C26 C31 F6 -173.5(7) . . . . ?
C27 C26 C31 C30 10.1(11) . . . . ?
C31 C26 C27 F10 174.1(7) . . . . ?
C31 C26 C27 C28 -8.9(11) . . . . ?
C30 C29 C28 C27 5.2(14) . . . . ?
C30 C29 C28 F9 -173.7(9) . . . . ?
C28 C29 C30 F7 171.7(8) . . . . ?
C28 C29 C30 C31 -4.0(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.005 -0.222 889.9 214.2 ?
2 0.750 0.435 -0.416 889.9 214.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.153
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_copph3
_database_code_depnum_ccdc_archive 'CCDC 1975881'
loop_
_audit_author_name
_audit_author_address
'Junjia Fang'
;South China University of Technology
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H28 Co F10 N4 O P'
_chemical_formula_sum            'C56 H28 Co F10 N4 O P'
_chemical_formula_weight         1052.72
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5533(5)
_cell_length_b                   12.3838(7)
_cell_length_c                   23.3415(12)
_cell_angle_alpha                94.017(4)
_cell_angle_beta                 93.627(5)
_cell_angle_gamma                93.244(5)
_cell_volume                     2456.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5820
_cell_measurement_theta_min      2.6410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17642
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.318
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  79.00   1.00    6.50    --   11.74  57.00  60.00   91
  2  ω     40.00  66.00   1.00    6.50    --   11.74 178.00-120.00   26
  3  ω    -15.00  80.00   1.00    6.50    --   11.74  77.00-180.00   95
  4  ω    -59.00  38.00   1.00    6.50    --   11.74 -57.00 -90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0109068000
_diffrn_orient_matrix_UB_12      0.0120057000
_diffrn_orient_matrix_UB_13      -0.0292012000
_diffrn_orient_matrix_UB_21      -0.0026811000
_diffrn_orient_matrix_UB_22      -0.0561609000
_diffrn_orient_matrix_UB_23      -0.0086755000
_diffrn_orient_matrix_UB_31      -0.0824894000
_diffrn_orient_matrix_UB_32      -0.0033202000
_diffrn_orient_matrix_UB_33      0.0020628000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6533
_reflns_number_total             8657
_reflns_odcompleteness_completeness 99.93
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.053
_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)+(0.0492P)²+0.7122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1221
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C49(H49), C19(H19), C23(H23), C10(H10), C18(H18), C14(H14), C43(H43), C9(H9),
 C15(H15), C24(H24), C6(H6), C2(H2), C48(H48), C55(H55), C45(H45), C51(H51),
 C39(H39), C5(H5), C42(H42), C4(H4), C53(H53), C41(H41), C54(H54), C46(H46),
 C47(H47), C52(H52), C40(H40), C56(H56)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.41855(4) 0.42236(3) 0.72243(2) 0.02928(13) Uani 1 1 d . . . . .
P1 P 0.18502(9) 0.34867(6) 0.69087(3) 0.03249(19) Uani 1 1 d . . . . .
F1 F 0.7960(2) 0.23083(18) 0.87304(8) 0.0675(6) Uani 1 1 d . . . . .
F6 F 0.6919(2) 0.78564(16) 0.64548(9) 0.0663(6) Uani 1 1 d . . . . .
N3 N 0.5367(3) 0.30668(18) 0.69814(9) 0.0306(5) Uani 1 1 d . . . . .
F10 F 0.1422(3) 0.75772(19) 0.61469(9) 0.0752(6) Uani 1 1 d . . . . .
F7 F 0.7045(3) 0.96605(17) 0.58981(10) 0.0828(7) Uani 1 1 d . . . . .
F5 F 0.4916(3) -0.01872(16) 0.74370(10) 0.0749(6) Uani 1 1 d . . . . .
N2 N 0.4867(3) 0.47445(19) 0.65445(9) 0.0322(6) Uani 1 1 d . . . . .
N1 N 0.3610(3) 0.56257(18) 0.74616(9) 0.0315(5) Uani 1 1 d . . . . .
N4 N 0.4249(3) 0.37369(19) 0.79766(9) 0.0331(6) Uani 1 1 d . . . . .
F8 F 0.4369(4) 1.04905(17) 0.54889(9) 0.0966(9) Uani 1 1 d . . . . .
F9 F 0.1553(3) 0.9422(2) 0.56060(10) 0.1000(9) Uani 1 1 d . . . . .
F2 F 0.9320(3) 0.0671(2) 0.92050(11) 0.1015(9) Uani 1 1 d . . . . .
C20 C 0.5899(3) 0.2189(2) 0.72422(12) 0.0333(7) Uani 1 1 d . . . . .
C8 C 0.2986(3) 0.5923(2) 0.79832(12) 0.0351(7) Uani 1 1 d . . . . .
C1 C 0.2170(4) 0.5670(2) 0.89684(12) 0.0385(7) Uani 1 1 d . . . . .
C17 C 0.6031(3) 0.3116(2) 0.64628(11) 0.0332(7) Uani 1 1 d . . . . .
C16 C 0.5715(3) 0.4084(2) 0.62043(12) 0.0362(7) Uani 1 1 d . . . . .
F4 F 0.6418(3) -0.18188(19) 0.78746(15) 0.1213(11) Uani 1 1 d . . . . .
C38 C 0.0284(3) 0.4302(2) 0.71492(13) 0.0377(7) Uani 1 1 d . . . . .
F3 F 0.8601(3) -0.1411(2) 0.87727(15) 0.1274(12) Uani 1 1 d . . . . .
C25 C 0.3543(3) 0.4229(2) 0.84424(11) 0.0348(7) Uani 1 1 d . . . . .
C44 C 0.1544(3) 0.3330(2) 0.61255(12) 0.0364(7) Uani 1 1 d . . . . .
C13 C 0.4752(3) 0.5716(2) 0.62964(12) 0.0361(7) Uani 1 1 d . . . . .
C49 C 0.2578(4) 0.2700(3) 0.58223(13) 0.0411(7) Uani 1 1 d . . . . .
H49 H 0.339055 0.238751 0.602246 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5614(3) 0.2046(2) 0.78122(12) 0.0356(7) Uani 1 1 d . . . . .
C22 C 0.4805(3) 0.2779(2) 0.81560(12) 0.0350(7) Uani 1 1 d . . . . .
C11 C 0.3572(3) 0.6532(2) 0.71449(12) 0.0347(7) Uani 1 1 d . . . . .
C7 C 0.2927(3) 0.5244(2) 0.84383(12) 0.0368(7) Uani 1 1 d . . . . .
C19 C 0.6888(4) 0.1635(3) 0.68591(13) 0.0417(8) Uani 1 1 d . . . . .
H19 H 0.738830 0.100309 0.692276 0.050 Uiso 1 1 calc R U . . .
C50 C 0.1402(3) 0.2122(2) 0.71381(13) 0.0379(7) Uani 1 1 d . . . . .
C23 C 0.4436(4) 0.2678(3) 0.87374(12) 0.0435(8) Uani 1 1 d . . . . .
H23 H 0.469222 0.211216 0.896072 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2933(4) 0.7392(2) 0.74751(13) 0.0443(8) Uani 1 1 d . . . . .
H10 H 0.279559 0.808797 0.736194 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4126(4) 0.6586(2) 0.65899(12) 0.0380(7) Uani 1 1 d . . . . .
C18 C 0.6953(4) 0.2216(2) 0.63817(13) 0.0419(8) Uani 1 1 d . . . . .
H18 H 0.750795 0.204654 0.606068 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5501(4) 0.5627(3) 0.57652(12) 0.0448(8) Uani 1 1 d . . . . .
H14 H 0.556838 0.615550 0.550229 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4155(4) 0.7638(3) 0.63130(12) 0.0414(8) Uani 1 1 d . . . . .
C43 C -0.0788(3) 0.3956(3) 0.75353(14) 0.0457(8) Uani 1 1 d . . . . .
H43 H -0.073164 0.327345 0.767496 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2561(4) 0.7016(2) 0.79811(13) 0.0436(8) Uani 1 1 d . . . . .
H9 H 0.210787 0.740400 0.827643 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6346(4) 0.1126(3) 0.80847(13) 0.0399(7) Uani 1 1 d . . . . .
C27 C 0.7484(4) 0.1289(3) 0.85278(14) 0.0476(8) Uani 1 1 d . . . . .
C15 C 0.6096(4) 0.4636(3) 0.57135(12) 0.0438(8) Uani 1 1 d . . . . .
H15 H 0.665336 0.436552 0.541100 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3653(4) 0.3542(3) 0.89069(12) 0.0442(8) Uani 1 1 d . . . . .
H24 H 0.325155 0.367033 0.926492 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3022(4) 0.5903(3) 0.94878(13) 0.0560(9) Uani 1 1 d . . . . .
H6 H 0.409456 0.580697 0.951525 0.067 Uiso 1 1 calc R U . . .
C2 C 0.0580(4) 0.5825(3) 0.89402(13) 0.0464(8) Uani 1 1 d . . . . .
H2 H -0.001090 0.567075 0.859285 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5566(4) 0.8210(3) 0.62437(13) 0.0470(8) Uani 1 1 d . . . . .
C48 C 0.2402(4) 0.2540(3) 0.52323(14) 0.0525(9) Uani 1 1 d . . . . .
H48 H 0.309904 0.212530 0.503618 0.063 Uiso 1 1 calc R U . . .
C55 C 0.0962(4) 0.1243(3) 0.67433(15) 0.0495(9) Uani 1 1 d . . . . .
H55 H 0.089368 0.133963 0.635114 0.059 Uiso 1 1 calc R U . . .
C3 C -0.0153(4) 0.6211(3) 0.94243(14) 0.0528(9) Uani 1 1 d . . . . .
C36 C 0.5647(5) 0.9153(3) 0.59682(15) 0.0570(10) Uani 1 1 d . . . . .
C33 C 0.2836(4) 0.8083(3) 0.60963(14) 0.0522(9) Uani 1 1 d . . . . .
C45 C 0.0335(4) 0.3754(3) 0.58138(14) 0.0528(9) Uani 1 1 d . . . . .
H45 H -0.038377 0.415674 0.600507 0.063 Uiso 1 1 calc R U . . .
C51 C 0.1485(4) 0.1953(3) 0.77214(14) 0.0492(9) Uani 1 1 d . . . . .
H51 H 0.175739 0.253288 0.799101 0.059 Uiso 1 1 calc R U . . .
C39 C 0.0158(4) 0.5327(3) 0.69421(15) 0.0530(9) Uani 1 1 d . . . . .
H39 H 0.086309 0.557058 0.668510 0.064 Uiso 1 1 calc R U . . .
C35 C 0.4314(6) 0.9564(3) 0.57546(15) 0.0654(12) Uani 1 1 d . . . . .
C5 C 0.2281(5) 0.6283(3) 0.99754(15) 0.0702(12) Uani 1 1 d . . . . .
H5 H 0.286131 0.643342 1.032537 0.084 Uiso 1 1 calc R U . . .
C34 C 0.2895(6) 0.9031(3) 0.58176(15) 0.0654(11) Uani 1 1 d . . . . .
C31 C 0.5997(4) 0.0050(3) 0.78753(17) 0.0549(9) Uani 1 1 d . . . . .
O1 O -0.2639(4) 0.6654(3) 0.97364(14) 0.1212(14) Uani 1 1 d . . . . .
C42 C -0.1929(4) 0.4627(3) 0.77099(16) 0.0572(10) Uani 1 1 d . . . . .
H42 H -0.262996 0.439775 0.797196 0.069 Uiso 1 1 calc R U . . .
C4 C 0.0710(5) 0.6433(3) 0.99370(15) 0.0647(11) Uani 1 1 d . . . . .
H4 H 0.022434 0.668793 1.026089 0.078 Uiso 1 1 calc R U . . .
C53 C 0.0737(5) 0.0077(3) 0.7512(2) 0.0705(13) Uani 1 1 d . . . . .
H53 H 0.051952 -0.060857 0.763720 0.085 Uiso 1 1 calc R U . . .
C28 C 0.8226(5) 0.0458(4) 0.87731(17) 0.0662(11) Uani 1 1 d . . . . .
C41 C -0.2039(4) 0.5630(4) 0.74994(19) 0.0717(12) Uani 1 1 d . . . . .
H41 H -0.281674 0.607534 0.761684 0.086 Uiso 1 1 calc R U . . .
C54 C 0.0625(4) 0.0225(3) 0.69346(19) 0.0643(11) Uani 1 1 d . . . . .
H54 H 0.032265 -0.035784 0.667039 0.077 Uiso 1 1 calc R U . . .
C46 C 0.0173(5) 0.3589(4) 0.52206(15) 0.0681(11) Uani 1 1 d . . . . .
H46 H -0.064307 0.388930 0.501631 0.082 Uiso 1 1 calc R U . . .
C47 C 0.1208(5) 0.2987(3) 0.49327(15) 0.0642(11) Uani 1 1 d . . . . .
H47 H 0.109834 0.288203 0.453341 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1166(4) 0.0931(3) 0.79040(18) 0.0641(11) Uani 1 1 d . . . . .
H52 H 0.124255 0.082392 0.829489 0.077 Uiso 1 1 calc R U . . .
C40 C -0.0998(4) 0.5979(3) 0.71146(18) 0.0672(11) Uani 1 1 d . . . . .
H40 H -0.107830 0.665689 0.697129 0.081 Uiso 1 1 calc R U . . .
C30 C 0.6755(5) -0.0792(3) 0.8105(2) 0.0728(12) Uani 1 1 d . . . . .
C29 C 0.7845(5) -0.0591(4) 0.8552(2) 0.0762(13) Uani 1 1 d . . . . .
C56 C -0.1869(5) 0.6336(4) 0.93610(18) 0.0808(14) Uani 1 1 d . . . . .
H56 H -0.237995 0.615180 0.900083 0.097 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
Co1 P1 2.2088(9) . ?
Co1 N3 1.876(2) . ?
Co1 N2 1.868(2) . ?
Co1 N1 1.887(2) . ?
Co1 N4 1.895(2) . ?
P1 C38 1.816(3) . ?
P1 C44 1.826(3) . ?
P1 C50 1.836(3) . ?
F1 C27 1.348(4) . ?
F6 C37 1.338(4) . ?
N3 C20 1.368(4) . ?
N3 C17 1.373(3) . ?
F10 C33 1.346(4) . ?
F7 C36 1.343(4) . ?
F5 C31 1.340(4) . ?
N2 C16 1.369(3) . ?
N2 C13 1.377(3) . ?
N1 C8 1.395(3) . ?
N1 C11 1.388(3) . ?
N4 C25 1.396(3) . ?
N4 C22 1.384(4) . ?
F8 C35 1.342(4) . ?
F9 C34 1.349(4) . ?
F2 C28 1.333(5) . ?
C20 C21 1.389(4) . ?
C20 C19 1.435(4) . ?
C8 C7 1.402(4) . ?
C8 C9 1.422(4) . ?
C1 C7 1.509(4) . ?
C1 C6 1.379(4) . ?
C1 C2 1.382(4) . ?
C17 C16 1.412(4) . ?
C17 C18 1.410(4) . ?
C16 C15 1.420(4) . ?
F4 C30 1.354(5) . ?
C38 C43 1.396(4) . ?
C38 C39 1.397(4) . ?
F3 C29 1.350(4) . ?
C25 C7 1.391(4) . ?
C25 C24 1.426(4) . ?
C44 C49 1.404(4) . ?
C44 C45 1.376(4) . ?
C13 C12 1.387(4) . ?
C13 C14 1.432(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.375(4) . ?
C21 C22 1.410(4) . ?
C21 C26 1.492(4) . ?
C22 C23 1.425(4) . ?
C11 C10 1.425(4) . ?
C11 C12 1.412(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.370(4) . ?
C50 C55 1.394(4) . ?
C50 C51 1.390(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.344(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.349(4) . ?
C12 C32 1.494(4) . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.356(4) . ?
C32 C37 1.389(5) . ?
C32 C33 1.368(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.380(4) . ?
C9 H9 0.9300 . ?
C26 C27 1.371(5) . ?
C26 C31 1.396(5) . ?
C27 C28 1.378(5) . ?
C15 H15 0.9300 . ?
C24 H24 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.403(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(4) . ?
C37 C36 1.372(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.367(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.388(4) . ?
C3 C4 1.368(5) . ?
C3 C56 1.485(5) . ?
C36 C35 1.355(5) . ?
C33 C34 1.382(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.382(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(5) . ?
C35 C34 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(5) . ?
C31 C30 1.381(5) . ?
O1 C56 1.188(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.374(5) . ?
C4 H4 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.370(5) . ?
C53 C52 1.368(6) . ?
C28 C29 1.377(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.377(5) . ?
C54 H54 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.367(5) . ?
C47 H47 0.9300 . ?
C52 H52 0.9300 . ?
C40 H40 0.9300 . ?
C30 C29 1.353(6) . ?
C56 H56 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 P1 97.47(8) . . ?
N3 Co1 N1 162.04(10) . . ?
N3 Co1 N4 89.94(9) . . ?
N2 Co1 P1 100.08(8) . . ?
N2 Co1 N3 80.75(10) . . ?
N2 Co1 N1 89.78(9) . . ?
N2 Co1 N4 160.21(10) . . ?
N1 Co1 P1 99.21(7) . . ?
N1 Co1 N4 94.17(10) . . ?
N4 Co1 P1 98.41(8) . . ?
C38 P1 Co1 111.69(10) . . ?
C38 P1 C44 105.40(14) . . ?
C38 P1 C50 105.87(13) . . ?
C44 P1 Co1 114.02(10) . . ?
C44 P1 C50 104.22(14) . . ?
C50 P1 Co1 114.78(10) . . ?
C20 N3 Co1 133.48(18) . . ?
C20 N3 C17 108.4(2) . . ?
C17 N3 Co1 117.64(19) . . ?
C16 N2 Co1 118.05(19) . . ?
C16 N2 C13 108.4(2) . . ?
C13 N2 Co1 133.56(19) . . ?
C8 N1 Co1 125.65(19) . . ?
C11 N1 Co1 128.08(18) . . ?
C11 N1 C8 106.0(2) . . ?
C25 N4 Co1 125.1(2) . . ?
C22 N4 Co1 127.74(18) . . ?
C22 N4 C25 106.7(2) . . ?
N3 C20 C21 120.4(2) . . ?
N3 C20 C19 108.1(2) . . ?
C21 C20 C19 131.0(3) . . ?
N1 C8 C7 123.2(3) . . ?
N1 C8 C9 109.1(2) . . ?
C7 C8 C9 127.6(3) . . ?
C6 C1 C7 121.6(3) . . ?
C6 C1 C2 118.5(3) . . ?
C2 C1 C7 119.9(3) . . ?
N3 C17 C16 111.7(2) . . ?
N3 C17 C18 108.6(2) . . ?
C16 C17 C18 139.3(2) . . ?
N2 C16 C17 111.6(2) . . ?
N2 C16 C15 108.5(3) . . ?
C17 C16 C15 139.7(3) . . ?
C43 C38 P1 123.1(2) . . ?
C43 C38 C39 118.6(3) . . ?
C39 C38 P1 118.3(2) . . ?
N4 C25 C24 108.3(3) . . ?
C7 C25 N4 123.6(2) . . ?
C7 C25 C24 128.0(3) . . ?
C49 C44 P1 117.7(2) . . ?
C45 C44 P1 124.4(2) . . ?
C45 C44 C49 117.8(3) . . ?
N2 C13 C12 120.3(2) . . ?
N2 C13 C14 107.5(3) . . ?
C12 C13 C14 131.8(3) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C20 C21 C22 123.4(3) . . ?
C20 C21 C26 117.5(2) . . ?
C22 C21 C26 118.8(3) . . ?
N4 C22 C21 124.6(2) . . ?
N4 C22 C23 108.7(2) . . ?
C21 C22 C23 126.7(3) . . ?
N1 C11 C10 109.2(2) . . ?
N1 C11 C12 124.6(3) . . ?
C12 C11 C10 126.2(3) . . ?
C8 C7 C1 116.8(3) . . ?
C25 C7 C8 125.1(2) . . ?
C25 C7 C1 118.0(2) . . ?
C20 C19 H19 126.5 . . ?
C18 C19 C20 106.9(3) . . ?
C18 C19 H19 126.5 . . ?
C55 C50 P1 121.9(2) . . ?
C51 C50 P1 119.5(2) . . ?
C51 C50 C55 118.6(3) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 C22 108.1(3) . . ?
C24 C23 H23 125.9 . . ?
C11 C10 H10 126.1 . . ?
C9 C10 C11 107.7(3) . . ?
C9 C10 H10 126.1 . . ?
C13 C12 C11 123.0(3) . . ?
C13 C12 C32 117.2(2) . . ?
C11 C12 C32 119.6(3) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 C17 108.0(2) . . ?
C19 C18 H18 126.0 . . ?
C13 C14 H14 126.1 . . ?
C15 C14 C13 107.9(3) . . ?
C15 C14 H14 126.1 . . ?
C37 C32 C12 120.9(3) . . ?
C33 C32 C12 123.4(3) . . ?
C33 C32 C37 115.7(3) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
C8 C9 H9 126.0 . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 H9 126.0 . . ?
C27 C26 C21 122.1(3) . . ?
C27 C26 C31 115.9(3) . . ?
C31 C26 C21 121.9(3) . . ?
F1 C27 C26 119.5(3) . . ?
F1 C27 C28 116.9(4) . . ?
C26 C27 C28 123.5(4) . . ?
C16 C15 H15 126.2 . . ?
C14 C15 C16 107.7(3) . . ?
C14 C15 H15 126.2 . . ?
C25 C24 H24 125.9 . . ?
C23 C24 C25 108.1(2) . . ?
C23 C24 H24 125.9 . . ?
C1 C6 H6 119.8 . . ?
C1 C6 C5 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
F6 C37 C32 120.2(3) . . ?
F6 C37 C36 117.2(3) . . ?
C36 C37 C32 122.6(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H48 119.8 . . ?
C50 C55 H55 119.9 . . ?
C54 C55 C50 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C2 C3 C56 117.7(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 C56 122.6(3) . . ?
F7 C36 C37 120.3(4) . . ?
F7 C36 C35 119.7(3) . . ?
C35 C36 C37 119.9(4) . . ?
F10 C33 C32 119.3(3) . . ?
F10 C33 C34 118.2(3) . . ?
C32 C33 C34 122.5(4) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(4) . . ?
C52 C51 H51 119.7 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
F8 C35 C36 120.8(4) . . ?
F8 C35 C34 119.8(4) . . ?
C36 C35 C34 119.4(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
F9 C34 C33 119.8(4) . . ?
F9 C34 C35 120.4(4) . . ?
C35 C34 C33 119.8(4) . . ?
F5 C31 C26 120.2(3) . . ?
F5 C31 C30 118.3(4) . . ?
C30 C31 C26 121.6(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(3) . . ?
F2 C28 C27 120.5(4) . . ?
F2 C28 C29 120.9(4) . . ?
C29 C28 C27 118.6(4) . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C40 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.2(4) . . ?
C53 C54 H54 119.9 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
F4 C30 C31 119.5(5) . . ?
F4 C30 C29 120.2(4) . . ?
C29 C30 C31 120.3(4) . . ?
F3 C29 C28 119.4(5) . . ?
F3 C29 C30 120.4(5) . . ?
C30 C29 C28 120.2(4) . . ?
C3 C56 H56 117.6 . . ?
O1 C56 C3 124.8(4) . . ?
O1 C56 H56 117.6 . . ?

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
Co1 P1 C38 C43 -113.2(3) . . . . ?
Co1 P1 C38 C39 66.1(3) . . . . ?
Co1 P1 C44 C49 58.8(3) . . . . ?
Co1 P1 C44 C45 -123.6(3) . . . . ?
Co1 P1 C50 C55 -124.7(2) . . . . ?
Co1 P1 C50 C51 56.0(3) . . . . ?
Co1 N3 C20 C21 -2.0(4) . . . . ?
Co1 N3 C20 C19 -174.2(2) . . . . ?
Co1 N3 C17 C16 1.5(3) . . . . ?
Co1 N3 C17 C18 175.8(2) . . . . ?
Co1 N2 C16 C17 -4.5(3) . . . . ?
Co1 N2 C16 C15 179.6(2) . . . . ?
Co1 N2 C13 C12 6.0(4) . . . . ?
Co1 N2 C13 C14 -179.6(2) . . . . ?
Co1 N1 C8 C7 10.1(4) . . . . ?
Co1 N1 C8 C9 -174.3(2) . . . . ?
Co1 N1 C11 C10 174.8(2) . . . . ?
Co1 N1 C11 C12 -6.8(4) . . . . ?
Co1 N4 C25 C7 -11.3(4) . . . . ?
Co1 N4 C25 C24 171.6(2) . . . . ?
Co1 N4 C22 C21 8.3(4) . . . . ?
Co1 N4 C22 C23 -172.3(2) . . . . ?
P1 Co1 N3 C20 -93.0(3) . . . . ?
P1 Co1 N3 C17 96.0(2) . . . . ?
P1 Co1 N2 C16 -91.8(2) . . . . ?
P1 Co1 N2 C13 90.8(3) . . . . ?
P1 Co1 N1 C8 81.6(2) . . . . ?
P1 Co1 N1 C11 -91.7(2) . . . . ?
P1 Co1 N4 C25 -81.8(2) . . . . ?
P1 Co1 N4 C22 89.3(2) . . . . ?
P1 C38 C43 C42 178.6(3) . . . . ?
P1 C38 C39 C40 -179.5(3) . . . . ?
P1 C44 C49 C48 179.3(2) . . . . ?
P1 C44 C45 C46 -179.3(3) . . . . ?
P1 C50 C55 C54 -179.7(2) . . . . ?
P1 C50 C51 C52 -179.5(2) . . . . ?
F1 C27 C28 F2 2.4(5) . . . . ?
F1 C27 C28 C29 -175.8(3) . . . . ?
F6 C37 C36 F7 2.6(5) . . . . ?
F6 C37 C36 C35 -178.8(3) . . . . ?
N3 Co1 N2 C16 4.2(2) . . . . ?
N3 Co1 N2 C13 -173.2(3) . . . . ?
N3 Co1 N1 C8 -120.4(3) . . . . ?
N3 Co1 N1 C11 66.3(4) . . . . ?
N3 Co1 N4 C25 -179.3(2) . . . . ?
N3 Co1 N4 C22 -8.2(2) . . . . ?
N3 C20 C21 C22 -1.1(4) . . . . ?
N3 C20 C21 C26 -174.8(3) . . . . ?
N3 C20 C19 C18 1.5(3) . . . . ?
N3 C17 C16 N2 1.8(4) . . . . ?
N3 C17 C16 C15 175.9(4) . . . . ?
N3 C17 C18 C19 -1.7(3) . . . . ?
F10 C33 C34 F9 0.0(5) . . . . ?
F10 C33 C34 C35 -179.6(3) . . . . ?
F7 C36 C35 F8 -2.1(5) . . . . ?
F7 C36 C35 C34 178.7(3) . . . . ?
F5 C31 C30 F4 1.7(5) . . . . ?
F5 C31 C30 C29 -179.4(3) . . . . ?
N2 Co1 N3 C20 167.9(3) . . . . ?
N2 Co1 N3 C17 -3.0(2) . . . . ?
N2 Co1 N1 C8 -178.2(2) . . . . ?
N2 Co1 N1 C11 8.5(2) . . . . ?
N2 Co1 N4 C25 119.2(3) . . . . ?
N2 Co1 N4 C22 -69.7(4) . . . . ?
N2 C16 C15 C14 1.0(4) . . . . ?
N2 C13 C12 C11 -0.4(5) . . . . ?
N2 C13 C12 C32 175.3(3) . . . . ?
N2 C13 C14 C15 -2.2(4) . . . . ?
N1 Co1 N3 C20 108.9(4) . . . . ?
N1 Co1 N3 C17 -62.1(4) . . . . ?
N1 Co1 N2 C16 168.8(2) . . . . ?
N1 Co1 N2 C13 -8.5(3) . . . . ?
N1 Co1 N4 C25 18.2(2) . . . . ?
N1 Co1 N4 C22 -170.7(2) . . . . ?
N1 C8 C7 C1 -178.2(3) . . . . ?
N1 C8 C7 C25 3.5(5) . . . . ?
N1 C8 C9 C10 -0.8(4) . . . . ?
N1 C11 C10 C9 -1.0(4) . . . . ?
N1 C11 C12 C13 1.1(5) . . . . ?
N1 C11 C12 C32 -174.5(3) . . . . ?
N4 Co1 N3 C20 5.5(3) . . . . ?
N4 Co1 N3 C17 -165.5(2) . . . . ?
N4 Co1 N2 C16 67.1(4) . . . . ?
N4 Co1 N2 C13 -110.3(4) . . . . ?
N4 Co1 N1 C8 -17.6(2) . . . . ?
N4 Co1 N1 C11 169.0(2) . . . . ?
N4 C25 C7 C8 -2.8(5) . . . . ?
N4 C25 C7 C1 178.9(3) . . . . ?
N4 C25 C24 C23 1.7(4) . . . . ?
N4 C22 C23 C24 0.9(4) . . . . ?
F8 C35 C34 F9 1.1(5) . . . . ?
F8 C35 C34 C33 -179.3(3) . . . . ?
F2 C28 C29 F3 -0.6(6) . . . . ?
F2 C28 C29 C30 -178.6(4) . . . . ?
C20 N3 C17 C16 -171.7(2) . . . . ?
C20 N3 C17 C18 2.7(3) . . . . ?
C20 C21 C22 N4 -2.2(5) . . . . ?
C20 C21 C22 C23 178.5(3) . . . . ?
C20 C21 C26 C27 113.7(3) . . . . ?
C20 C21 C26 C31 -61.4(4) . . . . ?
C20 C19 C18 C17 0.1(4) . . . . ?
C8 N1 C11 C10 0.4(3) . . . . ?
C8 N1 C11 C12 178.9(3) . . . . ?
C1 C6 C5 C4 -0.5(6) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C56 -178.9(3) . . . . ?
C17 N3 C20 C21 169.6(3) . . . . ?
C17 N3 C20 C19 -2.6(3) . . . . ?
C17 C16 C15 C14 -173.2(4) . . . . ?
C16 N2 C13 C12 -171.6(3) . . . . ?
C16 N2 C13 C14 2.8(3) . . . . ?
C16 C17 C18 C19 170.2(4) . . . . ?
F4 C30 C29 F3 -0.3(6) . . . . ?
F4 C30 C29 C28 177.7(4) . . . . ?
C38 P1 C44 C49 -178.3(2) . . . . ?
C38 P1 C44 C45 -0.8(3) . . . . ?
C38 P1 C50 C55 111.7(3) . . . . ?
C38 P1 C50 C51 -67.7(3) . . . . ?
C38 C43 C42 C41 1.0(5) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C25 N4 C22 C21 -179.3(3) . . . . ?
C25 N4 C22 C23 0.1(3) . . . . ?
C44 P1 C38 C43 122.4(3) . . . . ?
C44 P1 C38 C39 -58.2(3) . . . . ?
C44 P1 C50 C55 0.8(3) . . . . ?
C44 P1 C50 C51 -178.6(2) . . . . ?
C44 C49 C48 C47 -0.5(5) . . . . ?
C44 C45 C46 C47 0.8(6) . . . . ?
C13 N2 C16 C17 173.5(2) . . . . ?
C13 N2 C16 C15 -2.4(3) . . . . ?
C13 C12 C32 C37 -66.9(4) . . . . ?
C13 C12 C32 C33 110.9(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C49 C44 C45 C46 -1.8(5) . . . . ?
C49 C48 C47 C46 -0.6(6) . . . . ?
C21 C20 C19 C18 -169.6(3) . . . . ?
C21 C22 C23 C24 -179.7(3) . . . . ?
C21 C26 C27 F1 0.5(4) . . . . ?
C21 C26 C27 C28 -177.4(3) . . . . ?
C21 C26 C31 F5 -3.6(5) . . . . ?
C21 C26 C31 C30 175.7(3) . . . . ?
C22 N4 C25 C7 176.0(3) . . . . ?
C22 N4 C25 C24 -1.1(3) . . . . ?
C22 C21 C26 C27 -60.2(4) . . . . ?
C22 C21 C26 C31 124.6(3) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
C11 N1 C8 C7 -175.4(3) . . . . ?
C11 N1 C8 C9 0.2(3) . . . . ?
C11 C10 C9 C8 1.1(4) . . . . ?
C11 C12 C32 C37 109.0(3) . . . . ?
C11 C12 C32 C33 -73.3(4) . . . . ?
C7 C8 C9 C10 174.5(3) . . . . ?
C7 C1 C6 C5 -179.1(3) . . . . ?
C7 C1 C2 C3 179.5(3) . . . . ?
C7 C25 C24 C23 -175.3(3) . . . . ?
C19 C20 C21 C22 169.1(3) . . . . ?
C19 C20 C21 C26 -4.6(5) . . . . ?
C50 P1 C38 C43 12.4(3) . . . . ?
C50 P1 C38 C39 -168.3(3) . . . . ?
C50 P1 C44 C49 -67.1(3) . . . . ?
C50 P1 C44 C45 110.4(3) . . . . ?
C50 C55 C54 C53 -0.6(5) . . . . ?
C50 C51 C52 C53 -1.2(5) . . . . ?
C10 C11 C12 C13 179.2(3) . . . . ?
C10 C11 C12 C32 3.6(5) . . . . ?
C12 C13 C14 C15 171.3(3) . . . . ?
C12 C11 C10 C9 -179.3(3) . . . . ?
C12 C32 C37 F6 -3.9(4) . . . . ?
C12 C32 C37 C36 176.9(3) . . . . ?
C12 C32 C33 F10 2.2(5) . . . . ?
C12 C32 C33 C34 -176.9(3) . . . . ?
C18 C17 C16 N2 -169.9(3) . . . . ?
C18 C17 C16 C15 4.1(7) . . . . ?
C14 C13 C12 C11 -173.3(3) . . . . ?
C14 C13 C12 C32 2.4(5) . . . . ?
C32 C37 C36 F7 -178.1(3) . . . . ?
C32 C37 C36 C35 0.5(5) . . . . ?
C32 C33 C34 F9 179.1(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C43 C38 C39 C40 -0.1(5) . . . . ?
C43 C42 C41 C40 -0.5(6) . . . . ?
C9 C8 C7 C1 7.1(5) . . . . ?
C9 C8 C7 C25 -171.3(3) . . . . ?
C26 C21 C22 N4 171.4(3) . . . . ?
C26 C21 C22 C23 -7.9(5) . . . . ?
C26 C27 C28 F2 -179.7(3) . . . . ?
C26 C27 C28 C29 2.1(5) . . . . ?
C26 C31 C30 F4 -177.6(3) . . . . ?
C26 C31 C30 C29 1.3(6) . . . . ?
C27 C26 C31 F5 -179.1(3) . . . . ?
C27 C26 C31 C30 0.2(5) . . . . ?
C27 C28 C29 F3 177.6(3) . . . . ?
C27 C28 C29 C30 -0.5(6) . . . . ?
C24 C25 C7 C8 173.8(3) . . . . ?
C24 C25 C7 C1 -4.6(5) . . . . ?
C6 C1 C7 C8 -113.8(4) . . . . ?
C6 C1 C7 C25 64.7(4) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C5 C4 C3 0.2(6) . . . . ?
C2 C1 C7 C8 66.8(4) . . . . ?
C2 C1 C7 C25 -114.7(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C56 O1 -180.0(4) . . . . ?
C37 C32 C33 F10 -179.9(3) . . . . ?
C37 C32 C33 C34 1.0(5) . . . . ?
C37 C36 C35 F8 179.3(3) . . . . ?
C37 C36 C35 C34 0.1(5) . . . . ?
C55 C50 C51 C52 1.2(5) . . . . ?
C36 C35 C34 F9 -179.7(3) . . . . ?
C36 C35 C34 C33 -0.1(5) . . . . ?
C33 C32 C37 F6 178.2(3) . . . . ?
C33 C32 C37 C36 -1.0(5) . . . . ?
C45 C44 C49 C48 1.6(5) . . . . ?
C45 C46 C47 C48 0.4(6) . . . . ?
C51 C50 C55 C54 -0.3(5) . . . . ?
C39 C38 C43 C42 -0.7(5) . . . . ?
C31 C26 C27 F1 175.9(3) . . . . ?
C31 C26 C27 C28 -2.0(5) . . . . ?
C31 C30 C29 F3 -179.2(3) . . . . ?
C31 C30 C29 C28 -1.2(6) . . . . ?
C42 C41 C40 C39 -0.3(6) . . . . ?
C4 C3 C56 O1 1.5(7) . . . . ?
C54 C53 C52 C51 0.2(6) . . . . ?
C52 C53 C54 C55 0.6(6) . . . . ?
C56 C3 C4 C5 178.6(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.064 0.121 0.553 11.4 0.0 ?
2 -0.002 0.000 0.000 256.6 43.0 ?
3 0.064 0.879 0.447 11.4 0.0 ?
4 0.405 0.751 0.492 11.1 0.0 ?
5 0.595 0.249 0.508 11.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.583
####################################################################### 
# 
# 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_chd-co-2
_database_code_depnum_ccdc_archive 'CCDC 1975880'
loop_
_audit_author_name
_audit_author_address
'Junjia Fang'
;South China University of Technology
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H28 Co F10 N4 O P'
_chemical_formula_sum            'C56 H28 Co F10 N4 O P'
_chemical_formula_weight         1052.72
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   14.6531(6)
_cell_length_b                   32.9883(15)
_cell_length_c                   10.9968(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.160(4)
_cell_angle_gamma                90
_cell_volume                     5176.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4270
_cell_measurement_theta_min      3.3760
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21787
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.656
_diffrn_reflns_theta_min         2.679
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00 105.00   1.00    1.50    --   41.23  57.00  90.00   92
  2  ω     86.00 178.00   1.00    2.00    --  106.95  45.00 120.00   92
  3  ω    126.00 152.00   1.00    2.00    --  106.95  61.00   0.00   26
  4  ω     76.00 170.00   1.00    2.00    --  106.95  77.00 150.00   94
  5  ω     29.00  62.00   1.00    2.00    --  106.95 -95.00-150.00   33
  6  ω     44.00  76.00   1.00    1.50    --   41.23 -99.00-180.00   32
  7  ω     50.00 119.00   1.00    2.00    --  106.95-125.00  90.00   69
  8  ω     26.00 109.00   1.00    2.00    --  106.95 -95.00 150.00   83
  9  ω    107.00 178.00   1.00    2.00    --  106.95 125.00-150.00   71
 10  ω    -65.00  31.00   1.00    1.50    --  -41.23  38.00-150.00   96
 11  ω    -66.00 -33.00   1.00    1.50    --  -41.23  38.00 120.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0969030000
_diffrn_orient_matrix_UB_12      0.0158524000
_diffrn_orient_matrix_UB_13      0.0102847000
_diffrn_orient_matrix_UB_21      -0.0356611000
_diffrn_orient_matrix_UB_22      -0.0439199000
_diffrn_orient_matrix_UB_23      0.0008766000
_diffrn_orient_matrix_UB_31      0.0318355000
_diffrn_orient_matrix_UB_32      -0.0009057000
_diffrn_orient_matrix_UB_33      0.1433840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5289
_reflns_number_total             10148
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+2.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C13(H13), C23(H23), C52(H52), C10(H10), C56(H56), C3(H3),
 C50(H50), C5(H5), C2(H2), C6(H6), C44(H44), C22(H22), C19(H19), C40(H40),
 C18(H18), C43(H43), C42(H42), C53(H53), C46(H46), C41(H41), C55(H55), C54(H54),
  C38(H38), C49(H49), C48(H48), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.66541(5) 0.66772(2) 0.55517(7) 0.0398(2) Uani 1 1 d . . . . .
P1 P 0.66496(9) 0.61987(4) 0.41498(13) 0.0447(3) Uani 1 1 d . . . . .
N1 N 0.7063(3) 0.63814(12) 0.7035(4) 0.0430(10) Uani 1 1 d . . . . .
N2 N 0.5390(3) 0.66727(12) 0.5641(4) 0.0394(9) Uani 1 1 d . . . . .
N4 N 0.7886(3) 0.68454(13) 0.5625(4) 0.0448(10) Uani 1 1 d . . . . .
F6 F 0.4485(3) 0.79741(13) 0.5017(4) 0.1097(16) Uani 1 1 d . . . . .
N3 N 0.6423(3) 0.71101(12) 0.4429(4) 0.0449(10) Uani 1 1 d . . . . .
F5 F 0.9663(3) 0.67441(14) 0.9691(4) 0.1039(15) Uani 1 1 d . . . . .
F2 F 1.2258(3) 0.58928(14) 1.0064(4) 0.1198(17) Uani 1 1 d . . . . .
F10 F 0.3315(3) 0.69942(14) 0.1966(4) 0.1096(16) Uani 1 1 d . . . . .
F4 F 0.9912(3) 0.58849(14) 0.6394(4) 0.1105(16) Uani 1 1 d . . . . .
C15 C 0.7984(3) 0.62953(16) 0.7621(4) 0.0454(13) Uani 1 1 d . . . . .
C16 C 0.8783(3) 0.64537(16) 0.7288(5) 0.0466(13) Uani 1 1 d . . . . .
F1 F 1.1320(3) 0.64705(18) 1.1009(4) 0.135(2) Uani 1 1 d . . . . .
C8 C 0.4992(3) 0.64135(16) 0.6372(5) 0.0461(13) Uani 1 1 d . . . . .
C12 C 0.6487(4) 0.61501(16) 0.7624(5) 0.0467(13) Uani 1 1 d . . . . .
C24 C 0.5614(4) 0.72995(16) 0.3819(5) 0.0493(13) Uani 1 1 d . . . . .
C20 C 0.8018(4) 0.71407(15) 0.4794(5) 0.0457(12) Uani 1 1 d . . . . .
C17 C 0.8734(3) 0.67219(16) 0.6325(5) 0.0470(13) Uani 1 1 d . . . . .
F3 F 1.1571(3) 0.56177(16) 0.7731(5) 0.145(2) Uani 1 1 d . . . . .
C14 C 0.7973(4) 0.60059(17) 0.8599(5) 0.0529(14) Uani 1 1 d . . . . .
H14 H 0.849821 0.589654 0.913746 0.063 Uiso 1 1 calc R U . . .
C21 C 0.7162(4) 0.72863(16) 0.4095(5) 0.0466(13) Uani 1 1 d . . . . .
C25 C 0.4770(4) 0.72068(16) 0.4096(5) 0.0492(13) Uani 1 1 d . . . . .
C11 C 0.4664(3) 0.69030(16) 0.4953(5) 0.0470(13) Uani 1 1 d . . . . .
C1 C 0.4981(3) 0.58763(16) 0.7927(5) 0.0468(13) Uani 1 1 d . . . . .
F8 F 0.1761(3) 0.82296(15) 0.2012(6) 0.161(3) Uani 1 1 d . . . . .
C7 C 0.5522(3) 0.61559(16) 0.7292(4) 0.0436(12) Uani 1 1 d . . . . .
C9 C 0.4006(4) 0.64822(18) 0.6107(5) 0.0569(15) Uani 1 1 d . . . . .
H9 H 0.357379 0.634444 0.645473 0.068 Uiso 1 1 calc R U . . .
C51 C 0.5484(4) 0.59752(17) 0.3608(4) 0.0462(13) Uani 1 1 d . . . . .
O1 O 0.2933(4) 0.48110(17) 0.9250(5) 0.1069(19) Uani 1 1 d . . . . .
C13 C 0.7071(4) 0.59199(17) 0.8604(5) 0.0544(14) Uani 1 1 d . . . . .
H13 H 0.686770 0.574315 0.914513 0.065 Uiso 1 1 calc R U . . .
C39 C 0.7032(4) 0.64133(17) 0.2822(5) 0.0495(13) Uani 1 1 d . . . . .
C32 C 0.9718(4) 0.63212(18) 0.8003(5) 0.0523(14) Uani 1 1 d . . . . .
C23 C 0.5872(4) 0.76038(17) 0.3022(5) 0.0579(15) Uani 1 1 d . . . . .
H23 H 0.546427 0.777557 0.248655 0.069 Uiso 1 1 calc R U . . .
C52 C 0.4722(4) 0.62123(18) 0.3056(5) 0.0548(14) Uani 1 1 d . . . . .
H52 H 0.480975 0.648512 0.290295 0.066 Uiso 1 1 calc R U . . .
F7 F 0.3055(3) 0.84677(15) 0.4009(6) 0.152(2) Uani 1 1 d . . . . .
C45 C 0.7399(4) 0.57540(17) 0.4573(5) 0.0519(14) Uani 1 1 d . . . . .
C10 C 0.3815(4) 0.67828(18) 0.5259(6) 0.0613(16) Uani 1 1 d . . . . .
H10 H 0.322646 0.689296 0.493070 0.074 Uiso 1 1 calc R U . . .
F9 F 0.1896(3) 0.74922(18) 0.0968(5) 0.162(2) Uani 1 1 d . . . . .
C4 C 0.3993(4) 0.53437(19) 0.9115(5) 0.0573(15) Uani 1 1 d . . . . .
C56 C 0.5328(4) 0.55658(19) 0.3840(6) 0.0626(16) Uani 1 1 d . . . . .
H56 H 0.582773 0.540130 0.421891 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3890(4) 0.53212(18) 0.7828(6) 0.0665(17) Uani 1 1 d . . . . .
H3 H 0.348820 0.513167 0.735993 0.080 Uiso 1 1 calc R U . . .
C50 C 0.7482(4) 0.55699(18) 0.5716(5) 0.0611(16) Uani 1 1 d . . . . .
H50 H 0.718536 0.568088 0.630132 0.073 Uiso 1 1 calc R U . . .
C26 C 0.3938(4) 0.74669(19) 0.3535(6) 0.0597(16) Uani 1 1 d . . . . .
C5 C 0.4578(4) 0.5624(2) 0.9782(6) 0.0678(18) Uani 1 1 d . . . . .
H5 H 0.465323 0.563531 1.064435 0.081 Uiso 1 1 calc R U . . .
C2 C 0.4396(4) 0.55853(19) 0.7254(5) 0.0626(16) Uani 1 1 d . . . . .
H2 H 0.434015 0.556668 0.639675 0.075 Uiso 1 1 calc R U . . .
C6 C 0.5068(4) 0.58957(19) 0.9190(5) 0.0657(17) Uani 1 1 d . . . . .
H6 H 0.545541 0.609020 0.965750 0.079 Uiso 1 1 calc R U . . .
C44 C 0.7989(4) 0.64737(18) 0.2939(6) 0.0608(16) Uani 1 1 d . . . . .
H44 H 0.840783 0.639294 0.366787 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6824(4) 0.75943(17) 0.3197(5) 0.0577(15) Uani 1 1 d . . . . .
H22 H 0.718512 0.775828 0.280302 0.069 Uiso 1 1 calc R U . . .
C19 C 0.8999(4) 0.72050(18) 0.4997(6) 0.0635(16) Uani 1 1 d . . . . .
H19 H 0.928914 0.738777 0.456299 0.076 Uiso 1 1 calc R U . . .
C35 C 1.1447(4) 0.6039(2) 0.9394(7) 0.079(2) Uani 1 1 d . . . . .
C40 C 0.6423(4) 0.65468(19) 0.1741(5) 0.0621(16) Uani 1 1 d . . . . .
H40 H 0.578025 0.651243 0.164350 0.075 Uiso 1 1 calc R U . . .
C18 C 0.9440(4) 0.69597(19) 0.5917(6) 0.0685(18) Uani 1 1 d . . . . .
H18 H 1.008396 0.694469 0.623505 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3842(5) 0.7849(2) 0.4041(7) 0.0723(19) Uani 1 1 d . . . . .
C27 C 0.3266(5) 0.7355(2) 0.2505(7) 0.078(2) Uani 1 1 d . . . . .
C33 C 1.0242(4) 0.6032(2) 0.7547(6) 0.0672(17) Uani 1 1 d . . . . .
C43 C 0.8324(5) 0.6650(2) 0.2002(6) 0.0718(18) Uani 1 1 d . . . . .
H43 H 0.896590 0.668374 0.208940 0.086 Uiso 1 1 calc R U . . .
C42 C 0.7714(5) 0.6776(2) 0.0936(6) 0.0738(19) Uani 1 1 d . . . . .
H42 H 0.794330 0.689236 0.029611 0.089 Uiso 1 1 calc R U . . .
C53 C 0.3832(4) 0.6048(2) 0.2730(6) 0.0717(19) Uani 1 1 d . . . . .
H53 H 0.332672 0.620951 0.234972 0.086 Uiso 1 1 calc R U . . .
C34 C 1.1091(5) 0.5897(2) 0.8225(8) 0.081(2) Uani 1 1 d . . . . .
C46 C 0.7806(5) 0.55725(19) 0.3691(7) 0.0729(18) Uani 1 1 d . . . . .
H46 H 0.773457 0.568804 0.290362 0.087 Uiso 1 1 calc R U . . .
C41 C 0.6766(5) 0.6731(2) 0.0805(6) 0.0733(19) Uani 1 1 d . . . . .
H41 H 0.635411 0.682433 0.008741 0.088 Uiso 1 1 calc R U . . .
C55 C 0.4436(5) 0.5407(2) 0.3508(6) 0.0755(19) Uani 1 1 d . . . . .
H55 H 0.433951 0.513434 0.365363 0.091 Uiso 1 1 calc R U . . .
C37 C 1.0119(4) 0.6461(2) 0.9169(6) 0.0669(17) Uani 1 1 d . . . . .
C54 C 0.3692(5) 0.5645(2) 0.2969(7) 0.080(2) Uani 1 1 d . . . . .
H54 H 0.309128 0.553594 0.276305 0.096 Uiso 1 1 calc R U . . .
C30 C 0.3116(5) 0.8099(2) 0.3529(9) 0.094(3) Uani 1 1 d . . . . .
C36 C 1.0964(5) 0.6327(3) 0.9868(6) 0.080(2) Uani 1 1 d . . . . .
C38 C 0.3467(5) 0.5063(2) 0.9749(7) 0.079(2) Uani 1 1 d . . . . .
H38 H 0.356270 0.508531 1.061176 0.095 Uiso 1 1 calc R U . . .
C29 C 0.2475(5) 0.7985(3) 0.2546(9) 0.100(3) Uani 1 1 d . . . . .
C49 C 0.8010(5) 0.5218(2) 0.5996(7) 0.084(2) Uani 1 1 d . . . . .
H49 H 0.808060 0.509881 0.677752 0.101 Uiso 1 1 calc R U . . .
C48 C 0.8424(5) 0.5049(2) 0.5129(9) 0.099(3) Uani 1 1 d . . . . .
H48 H 0.877889 0.481408 0.532789 0.119 Uiso 1 1 calc R U . . .
C28 C 0.2518(5) 0.7617(3) 0.1988(8) 0.100(3) Uani 1 1 d . . . . .
C47 C 0.8326(6) 0.5216(2) 0.3984(9) 0.101(3) Uani 1 1 d . . . . .
H47 H 0.860262 0.509404 0.339447 0.121 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
Co1 P1 2.2052(16) . ?
Co1 N1 1.878(4) . ?
Co1 N2 1.878(4) . ?
Co1 N4 1.872(4) . ?
Co1 N3 1.867(4) . ?
P1 C51 1.831(5) . ?
P1 C39 1.822(5) . ?
P1 C45 1.828(6) . ?
N1 C15 1.386(6) . ?
N1 C12 1.401(6) . ?
N2 C8 1.390(6) . ?
N2 C11 1.383(6) . ?
N4 C20 1.379(6) . ?
N4 C17 1.366(6) . ?
F6 C31 1.322(7) . ?
N3 C24 1.373(6) . ?
N3 C21 1.351(6) . ?
F5 C37 1.351(7) . ?
F2 C35 1.336(7) . ?
F10 C27 1.340(8) . ?
F4 C33 1.341(7) . ?
C15 C16 1.405(7) . ?
C15 C14 1.441(7) . ?
C16 C17 1.369(7) . ?
C16 C32 1.482(7) . ?
F1 C36 1.332(7) . ?
C8 C7 1.410(7) . ?
C8 C9 1.425(7) . ?
C12 C7 1.378(7) . ?
C12 C13 1.432(7) . ?
C24 C25 1.374(7) . ?
C24 C23 1.438(7) . ?
C20 C21 1.398(7) . ?
C20 C19 1.420(7) . ?
C17 C18 1.449(7) . ?
F3 C34 1.347(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.352(7) . ?
C21 C22 1.425(7) . ?
C25 C11 1.409(7) . ?
C25 C26 1.504(7) . ?
C11 C10 1.417(7) . ?
C1 C7 1.490(7) . ?
C1 C2 1.384(7) . ?
C1 C6 1.367(7) . ?
F8 C29 1.346(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.346(7) . ?
C51 C52 1.386(7) . ?
C51 C56 1.403(7) . ?
O1 C38 1.187(7) . ?
C13 H13 0.9300 . ?
C39 C44 1.394(7) . ?
C39 C40 1.386(7) . ?
C32 C33 1.387(8) . ?
C32 C37 1.363(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.365(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(7) . ?
F7 C30 1.337(9) . ?
C45 C50 1.376(8) . ?
C45 C46 1.385(8) . ?
C10 H10 0.9300 . ?
F9 C28 1.339(8) . ?
C4 C3 1.391(8) . ?
C4 C5 1.356(8) . ?
C4 C38 1.478(8) . ?
C56 H56 0.9300 . ?
C56 C55 1.378(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.388(8) . ?
C26 C31 1.399(8) . ?
C26 C27 1.371(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(8) . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.368(8) . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.340(8) . ?
C35 C34 1.356(10) . ?
C35 C36 1.358(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(8) . ?
C18 H18 0.9300 . ?
C31 C30 1.362(9) . ?
C27 C28 1.410(9) . ?
C33 C34 1.372(8) . ?
C43 H43 0.9300 . ?
C43 C42 1.367(8) . ?
C42 H42 0.9300 . ?
C42 C41 1.371(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.379(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.399(9) . ?
C41 H41 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.365(9) . ?
C37 C36 1.372(8) . ?
C54 H54 0.9300 . ?
C30 C29 1.315(11) . ?
C38 H38 0.9300 . ?
C29 C28 1.367(11) . ?
C49 H49 0.9300 . ?
C49 C48 1.361(10) . ?
C48 H48 0.9300 . ?
C48 C47 1.352(10) . ?
C47 H47 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 P1 100.65(13) . . ?
N2 Co1 P1 100.66(13) . . ?
N2 Co1 N1 94.25(17) . . ?
N4 Co1 P1 95.27(14) . . ?
N4 Co1 N1 90.14(17) . . ?
N4 Co1 N2 162.38(19) . . ?
N3 Co1 P1 96.55(14) . . ?
N3 Co1 N1 160.98(18) . . ?
N3 Co1 N2 90.48(18) . . ?
N3 Co1 N4 80.19(18) . . ?
C51 P1 Co1 111.71(17) . . ?
C39 P1 Co1 109.25(18) . . ?
C39 P1 C51 109.3(2) . . ?
C39 P1 C45 103.9(3) . . ?
C45 P1 Co1 119.37(18) . . ?
C45 P1 C51 102.8(3) . . ?
C15 N1 Co1 126.5(3) . . ?
C15 N1 C12 107.4(4) . . ?
C12 N1 Co1 125.3(3) . . ?
C8 N2 Co1 125.7(3) . . ?
C11 N2 Co1 127.7(3) . . ?
C11 N2 C8 106.4(4) . . ?
C20 N4 Co1 117.4(3) . . ?
C17 N4 Co1 132.8(4) . . ?
C17 N4 C20 109.7(4) . . ?
C24 N3 Co1 132.7(4) . . ?
C21 N3 Co1 118.2(3) . . ?
C21 N3 C24 109.1(4) . . ?
N1 C15 C16 125.7(5) . . ?
N1 C15 C14 107.9(4) . . ?
C16 C15 C14 126.4(4) . . ?
C15 C16 C32 118.5(5) . . ?
C17 C16 C15 122.8(4) . . ?
C17 C16 C32 118.8(5) . . ?
N2 C8 C7 123.4(4) . . ?
N2 C8 C9 108.8(5) . . ?
C7 C8 C9 127.6(5) . . ?
N1 C12 C13 108.4(4) . . ?
C7 C12 N1 124.1(5) . . ?
C7 C12 C13 127.5(5) . . ?
N3 C24 C25 120.7(5) . . ?
N3 C24 C23 107.4(5) . . ?
C25 C24 C23 131.7(5) . . ?
N4 C20 C21 111.3(5) . . ?
N4 C20 C19 106.9(5) . . ?
C21 C20 C19 141.7(5) . . ?
N4 C17 C16 120.7(5) . . ?
N4 C17 C18 106.6(5) . . ?
C16 C17 C18 132.3(5) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 C15 108.6(5) . . ?
C13 C14 H14 125.7 . . ?
N3 C21 C20 112.1(4) . . ?
N3 C21 C22 108.8(5) . . ?
C20 C21 C22 138.8(5) . . ?
C24 C25 C11 123.3(5) . . ?
C24 C25 C26 118.0(5) . . ?
C11 C25 C26 118.5(5) . . ?
N2 C11 C25 124.7(5) . . ?
N2 C11 C10 108.9(5) . . ?
C25 C11 C10 126.5(5) . . ?
C2 C1 C7 120.7(5) . . ?
C6 C1 C7 120.7(5) . . ?
C6 C1 C2 118.6(5) . . ?
C8 C7 C1 116.4(5) . . ?
C12 C7 C8 124.3(5) . . ?
C12 C7 C1 119.4(5) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 C8 107.5(5) . . ?
C10 C9 H9 126.3 . . ?
C52 C51 P1 121.0(4) . . ?
C52 C51 C56 118.4(5) . . ?
C56 C51 P1 120.5(4) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 C12 107.7(5) . . ?
C14 C13 H13 126.2 . . ?
C44 C39 P1 117.9(4) . . ?
C40 C39 P1 123.8(4) . . ?
C40 C39 C44 118.2(5) . . ?
C33 C32 C16 122.1(5) . . ?
C37 C32 C16 123.2(6) . . ?
C37 C32 C33 114.6(5) . . ?
C24 C23 H23 126.3 . . ?
C22 C23 C24 107.5(5) . . ?
C22 C23 H23 126.3 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C50 C45 P1 120.7(4) . . ?
C50 C45 C46 119.1(6) . . ?
C46 C45 P1 119.9(5) . . ?
C11 C10 H10 125.8 . . ?
C9 C10 C11 108.4(5) . . ?
C9 C10 H10 125.8 . . ?
C3 C4 C38 119.9(6) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 C38 120.3(6) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.1(6) . . ?
C55 C56 H56 119.9 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C45 C50 H50 120.0 . . ?
C45 C50 C49 120.0(6) . . ?
C49 C50 H50 120.0 . . ?
C31 C26 C25 119.8(5) . . ?
C27 C26 C25 123.2(6) . . ?
C27 C26 C31 116.9(6) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C2 C3 121.6(6) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C1 C6 C5 120.2(6) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.1(6) . . ?
C43 C44 H44 119.4 . . ?
C21 C22 H22 126.4 . . ?
C23 C22 C21 107.3(5) . . ?
C23 C22 H22 126.4 . . ?
C20 C19 H19 125.5 . . ?
C18 C19 C20 109.0(5) . . ?
C18 C19 H19 125.5 . . ?
F2 C35 C34 120.0(7) . . ?
F2 C35 C36 121.1(7) . . ?
C34 C35 C36 118.9(6) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(6) . . ?
C41 C40 H40 119.8 . . ?
C17 C18 H18 126.1 . . ?
C19 C18 C17 107.8(5) . . ?
C19 C18 H18 126.1 . . ?
F6 C31 C26 119.1(6) . . ?
F6 C31 C30 119.5(7) . . ?
C30 C31 C26 121.4(7) . . ?
F10 C27 C26 120.3(6) . . ?
F10 C27 C28 118.8(7) . . ?
C26 C27 C28 121.0(7) . . ?
F4 C33 C32 118.8(5) . . ?
F4 C33 C34 118.9(6) . . ?
C34 C33 C32 122.4(6) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.9(6) . . ?
C42 C43 H43 120.1 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.5(6) . . ?
C41 C42 H42 119.8 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(6) . . ?
C54 C53 H53 120.0 . . ?
F3 C34 C35 119.7(7) . . ?
F3 C34 C33 119.7(7) . . ?
C35 C34 C33 120.6(7) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(7) . . ?
C47 C46 H46 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C56 C55 H55 119.6 . . ?
C54 C55 C56 120.8(6) . . ?
C54 C55 H55 119.6 . . ?
F5 C37 C32 118.9(6) . . ?
F5 C37 C36 117.1(6) . . ?
C32 C37 C36 124.0(7) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 119.9(6) . . ?
C55 C54 H54 120.0 . . ?
F7 C30 C31 120.2(8) . . ?
C29 C30 F7 119.1(8) . . ?
C29 C30 C31 120.7(8) . . ?
F1 C36 C35 118.9(6) . . ?
F1 C36 C37 121.5(7) . . ?
C35 C36 C37 119.5(6) . . ?
O1 C38 C4 125.5(7) . . ?
O1 C38 H38 117.2 . . ?
C4 C38 H38 117.2 . . ?
F8 C29 C28 116.6(8) . . ?
C30 C29 F8 121.7(9) . . ?
C30 C29 C28 121.7(7) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.2(7) . . ?
C48 C49 H49 119.9 . . ?
C49 C48 H48 119.5 . . ?
C47 C48 C49 121.0(7) . . ?
C47 C48 H48 119.5 . . ?
F9 C28 C27 117.9(9) . . ?
F9 C28 C29 123.8(8) . . ?
C29 C28 C27 118.3(7) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(8) . . ?
C48 C47 H47 120.2 . . ?

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
Co1 P1 C51 C52 58.7(5) . . . . ?
Co1 P1 C51 C56 -115.8(4) . . . . ?
Co1 P1 C39 C44 78.7(5) . . . . ?
Co1 P1 C39 C40 -96.4(5) . . . . ?
Co1 P1 C45 C50 41.9(5) . . . . ?
Co1 P1 C45 C46 -145.3(4) . . . . ?
Co1 N1 C15 C16 7.9(8) . . . . ?
Co1 N1 C15 C14 -170.3(4) . . . . ?
Co1 N1 C12 C7 -9.9(7) . . . . ?
Co1 N1 C12 C13 170.7(3) . . . . ?
Co1 N2 C8 C7 9.7(7) . . . . ?
Co1 N2 C8 C9 -175.3(3) . . . . ?
Co1 N2 C11 C25 -4.1(8) . . . . ?
Co1 N2 C11 C10 176.0(4) . . . . ?
Co1 N4 C20 C21 5.0(6) . . . . ?
Co1 N4 C20 C19 -177.8(4) . . . . ?
Co1 N4 C17 C16 -8.5(8) . . . . ?
Co1 N4 C17 C18 177.7(4) . . . . ?
Co1 N3 C24 C25 7.6(8) . . . . ?
Co1 N3 C24 C23 -177.2(4) . . . . ?
Co1 N3 C21 C20 -7.7(6) . . . . ?
Co1 N3 C21 C22 177.4(3) . . . . ?
P1 Co1 N1 C15 83.9(4) . . . . ?
P1 Co1 N1 C12 -84.3(4) . . . . ?
P1 Co1 N2 C8 84.4(4) . . . . ?
P1 Co1 N2 C11 -91.4(4) . . . . ?
P1 Co1 N4 C20 88.6(4) . . . . ?
P1 Co1 N4 C17 -88.1(5) . . . . ?
P1 Co1 N3 C24 93.3(5) . . . . ?
P1 Co1 N3 C21 -86.0(4) . . . . ?
P1 C51 C52 C53 -175.3(4) . . . . ?
P1 C51 C56 C55 175.4(5) . . . . ?
P1 C39 C44 C43 -177.1(5) . . . . ?
P1 C39 C40 C41 175.7(5) . . . . ?
P1 C45 C50 C49 176.2(5) . . . . ?
P1 C45 C46 C47 -175.5(5) . . . . ?
N1 Co1 N2 C8 -17.3(4) . . . . ?
N1 Co1 N2 C11 167.0(4) . . . . ?
N1 Co1 N4 C20 -170.7(4) . . . . ?
N1 Co1 N4 C17 12.6(5) . . . . ?
N1 Co1 N3 C24 -112.0(6) . . . . ?
N1 Co1 N3 C21 68.6(7) . . . . ?
N1 C15 C16 C17 0.7(9) . . . . ?
N1 C15 C16 C32 -178.7(5) . . . . ?
N1 C15 C14 C13 0.0(6) . . . . ?
N1 C12 C7 C8 -4.2(8) . . . . ?
N1 C12 C7 C1 175.9(5) . . . . ?
N1 C12 C13 C14 -0.6(6) . . . . ?
N2 Co1 N1 C15 -174.4(4) . . . . ?
N2 Co1 N1 C12 17.4(4) . . . . ?
N2 Co1 N4 C20 -66.0(7) . . . . ?
N2 Co1 N4 C17 117.3(7) . . . . ?
N2 Co1 N3 C24 -7.5(5) . . . . ?
N2 Co1 N3 C21 173.2(4) . . . . ?
N2 C8 C7 C12 4.3(8) . . . . ?
N2 C8 C7 C1 -175.7(5) . . . . ?
N2 C8 C9 C10 -1.6(6) . . . . ?
N2 C11 C10 C9 -0.6(7) . . . . ?
N4 Co1 N1 C15 -11.5(4) . . . . ?
N4 Co1 N1 C12 -179.7(4) . . . . ?
N4 Co1 N2 C8 -121.4(6) . . . . ?
N4 Co1 N2 C11 62.9(8) . . . . ?
N4 Co1 N3 C24 -172.5(5) . . . . ?
N4 Co1 N3 C21 8.2(4) . . . . ?
N4 C20 C21 N3 1.6(6) . . . . ?
N4 C20 C21 C22 174.3(6) . . . . ?
N4 C20 C19 C18 -0.2(7) . . . . ?
N4 C17 C18 C19 -1.0(7) . . . . ?
F6 C31 C30 F7 0.1(12) . . . . ?
F6 C31 C30 C29 178.9(8) . . . . ?
N3 Co1 N1 C15 -70.4(7) . . . . ?
N3 Co1 N1 C12 121.3(6) . . . . ?
N3 Co1 N2 C8 -178.9(4) . . . . ?
N3 Co1 N2 C11 5.4(4) . . . . ?
N3 Co1 N4 C20 -7.1(4) . . . . ?
N3 Co1 N4 C17 176.2(5) . . . . ?
N3 C24 C25 C11 -3.5(9) . . . . ?
N3 C24 C25 C26 171.2(5) . . . . ?
N3 C24 C23 C22 -1.3(7) . . . . ?
N3 C21 C22 C23 1.3(6) . . . . ?
F5 C37 C36 F1 -0.1(11) . . . . ?
F5 C37 C36 C35 179.2(7) . . . . ?
F2 C35 C34 F3 -1.9(12) . . . . ?
F2 C35 C34 C33 177.3(6) . . . . ?
F2 C35 C36 F1 1.4(12) . . . . ?
F2 C35 C36 C37 -177.9(6) . . . . ?
F10 C27 C28 F9 -0.8(11) . . . . ?
F10 C27 C28 C29 -180.0(8) . . . . ?
F4 C33 C34 F3 -0.7(11) . . . . ?
F4 C33 C34 C35 -180.0(7) . . . . ?
C15 N1 C12 C7 -180.0(5) . . . . ?
C15 N1 C12 C13 0.6(6) . . . . ?
C15 C16 C17 N4 -0.8(8) . . . . ?
C15 C16 C17 C18 171.2(6) . . . . ?
C15 C16 C32 C33 101.5(7) . . . . ?
C15 C16 C32 C37 -76.3(8) . . . . ?
C15 C14 C13 C12 0.4(7) . . . . ?
C16 C15 C14 C13 -178.1(5) . . . . ?
C16 C17 C18 C19 -173.7(6) . . . . ?
C16 C32 C33 F4 3.7(10) . . . . ?
C16 C32 C33 C34 -177.4(6) . . . . ?
C16 C32 C37 F5 -2.3(10) . . . . ?
C16 C32 C37 C36 176.8(6) . . . . ?
C8 N2 C11 C25 179.5(5) . . . . ?
C8 N2 C11 C10 -0.4(6) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C12 N1 C15 C16 177.8(5) . . . . ?
C12 N1 C15 C14 -0.4(6) . . . . ?
C24 N3 C21 C20 172.8(4) . . . . ?
C24 N3 C21 C22 -2.1(6) . . . . ?
C24 C25 C11 N2 2.1(9) . . . . ?
C24 C25 C11 C10 -178.1(6) . . . . ?
C24 C25 C26 C31 -77.3(8) . . . . ?
C24 C25 C26 C27 100.4(7) . . . . ?
C24 C23 C22 C21 0.1(7) . . . . ?
C20 N4 C17 C16 174.6(5) . . . . ?
C20 N4 C17 C18 0.8(6) . . . . ?
C20 C21 C22 C23 -171.6(7) . . . . ?
C20 C19 C18 C17 0.7(7) . . . . ?
C17 N4 C20 C21 -177.6(4) . . . . ?
C17 N4 C20 C19 -0.4(6) . . . . ?
C17 C16 C32 C33 -78.0(8) . . . . ?
C17 C16 C32 C37 104.3(7) . . . . ?
C14 C15 C16 C17 178.5(5) . . . . ?
C14 C15 C16 C32 -0.9(9) . . . . ?
C21 N3 C24 C25 -173.0(5) . . . . ?
C21 N3 C24 C23 2.1(6) . . . . ?
C21 C20 C19 C18 175.5(7) . . . . ?
C25 C24 C23 C22 173.1(6) . . . . ?
C25 C11 C10 C9 179.5(5) . . . . ?
C25 C26 C31 F6 -0.6(10) . . . . ?
C25 C26 C31 C30 177.5(6) . . . . ?
C25 C26 C27 F10 1.9(10) . . . . ?
C25 C26 C27 C28 -177.6(6) . . . . ?
C11 N2 C8 C7 -173.9(5) . . . . ?
C11 N2 C8 C9 1.1(6) . . . . ?
C11 C25 C26 C31 97.6(7) . . . . ?
C11 C25 C26 C27 -84.7(8) . . . . ?
F8 C29 C28 F9 -0.4(13) . . . . ?
F8 C29 C28 C27 178.7(7) . . . . ?
C7 C8 C9 C10 173.2(5) . . . . ?
C7 C12 C13 C14 180.0(5) . . . . ?
C7 C1 C2 C3 179.7(5) . . . . ?
C7 C1 C6 C5 -178.2(6) . . . . ?
C9 C8 C7 C12 -169.7(5) . . . . ?
C9 C8 C7 C1 10.2(8) . . . . ?
C51 P1 C39 C44 -158.9(5) . . . . ?
C51 P1 C39 C40 26.0(6) . . . . ?
C51 P1 C45 C50 -82.4(5) . . . . ?
C51 P1 C45 C46 90.5(5) . . . . ?
C51 C52 C53 C54 0.9(9) . . . . ?
C51 C56 C55 C54 -1.0(10) . . . . ?
C13 C12 C7 C8 175.1(5) . . . . ?
C13 C12 C7 C1 -4.8(8) . . . . ?
C39 P1 C51 C52 -62.3(5) . . . . ?
C39 P1 C51 C56 123.2(5) . . . . ?
C39 P1 C45 C50 163.8(5) . . . . ?
C39 P1 C45 C46 -23.4(5) . . . . ?
C39 C44 C43 C42 1.1(10) . . . . ?
C39 C40 C41 C42 1.1(10) . . . . ?
C32 C16 C17 N4 178.6(5) . . . . ?
C32 C16 C17 C18 -9.4(10) . . . . ?
C32 C33 C34 F3 -179.6(6) . . . . ?
C32 C33 C34 C35 1.1(12) . . . . ?
C32 C37 C36 F1 -179.2(7) . . . . ?
C32 C37 C36 C35 0.1(12) . . . . ?
C23 C24 C25 C11 -177.3(6) . . . . ?
C23 C24 C25 C26 -2.6(10) . . . . ?
C52 C51 C56 C55 0.8(9) . . . . ?
C52 C53 C54 C55 -1.1(11) . . . . ?
F7 C30 C29 F8 0.0(13) . . . . ?
F7 C30 C29 C28 177.7(8) . . . . ?
C45 P1 C51 C52 -172.2(4) . . . . ?
C45 P1 C51 C56 13.3(5) . . . . ?
C45 P1 C39 C44 -49.7(5) . . . . ?
C45 P1 C39 C40 135.2(5) . . . . ?
C45 C50 C49 C48 -1.9(11) . . . . ?
C45 C46 C47 C48 0.3(12) . . . . ?
C4 C3 C2 C1 -1.6(10) . . . . ?
C4 C5 C6 C1 -1.5(10) . . . . ?
C56 C51 C52 C53 -0.7(8) . . . . ?
C56 C55 C54 C53 1.2(11) . . . . ?
C3 C4 C5 C6 1.1(10) . . . . ?
C3 C4 C38 O1 -0.9(11) . . . . ?
C50 C45 C46 C47 -2.5(10) . . . . ?
C50 C49 C48 C47 -0.4(13) . . . . ?
C26 C25 C11 N2 -172.6(5) . . . . ?
C26 C25 C11 C10 7.3(9) . . . . ?
C26 C31 C30 F7 -178.0(7) . . . . ?
C26 C31 C30 C29 0.8(13) . . . . ?
C26 C27 C28 F9 178.8(7) . . . . ?
C26 C27 C28 C29 -0.4(12) . . . . ?
C5 C4 C3 C2 0.4(10) . . . . ?
C5 C4 C38 O1 179.1(7) . . . . ?
C2 C1 C7 C8 61.7(7) . . . . ?
C2 C1 C7 C12 -118.3(6) . . . . ?
C2 C1 C6 C5 0.4(9) . . . . ?
C6 C1 C7 C8 -119.7(6) . . . . ?
C6 C1 C7 C12 60.2(7) . . . . ?
C6 C1 C2 C3 1.1(9) . . . . ?
C44 C39 C40 C41 0.6(9) . . . . ?
C44 C43 C42 C41 0.7(11) . . . . ?
C19 C20 C21 N3 -174.0(7) . . . . ?
C19 C20 C21 C22 -1.3(13) . . . . ?
C40 C39 C44 C43 -1.8(9) . . . . ?
C31 C26 C27 F10 179.6(6) . . . . ?
C31 C26 C27 C28 0.1(10) . . . . ?
C31 C30 C29 F8 -178.8(7) . . . . ?
C31 C30 C29 C28 -1.2(14) . . . . ?
C27 C26 C31 F6 -178.4(6) . . . . ?
C27 C26 C31 C30 -0.3(10) . . . . ?
C33 C32 C37 F5 179.8(6) . . . . ?
C33 C32 C37 C36 -1.1(10) . . . . ?
C43 C42 C41 C40 -1.8(11) . . . . ?
C34 C35 C36 F1 -179.1(7) . . . . ?
C34 C35 C36 C37 1.6(12) . . . . ?
C46 C45 C50 C49 3.3(9) . . . . ?
C37 C32 C33 F4 -178.4(6) . . . . ?
C37 C32 C33 C34 0.5(10) . . . . ?
C30 C29 C28 F9 -178.2(8) . . . . ?
C30 C29 C28 C27 1.0(14) . . . . ?
C36 C35 C34 F3 178.6(7) . . . . ?
C36 C35 C34 C33 -2.2(12) . . . . ?
C38 C4 C3 C2 -179.5(6) . . . . ?
C38 C4 C5 C6 -179.0(6) . . . . ?
C49 C48 C47 C46 1.2(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 491.3 64.1 ?
2 0.000 0.500 0.000 491.3 64.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.906
_oxdiff_exptl_absorpt_empirical_full_min 0.439
