# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1878500'
loop_
_audit_author_name
_audit_author_address
bp1
;Ningxia university
China
;
_audit_update_record             
;
2018-11-12 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 Co Cu0 F4 N4 O6'
_chemical_formula_weight         805.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.726(9)
_cell_length_b                   13.617(12)
_cell_length_c                   15.529(14)
_cell_angle_alpha                81.736(11)
_cell_angle_beta                 79.219(11)
_cell_angle_gamma                72.338(11)
_cell_volume                     1917(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2888
_cell_measurement_theta_min      2.1624
_cell_measurement_theta_max      22.5513

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.519
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13497
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.576
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6743
_reflns_number_gt                4631
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6743
_refine_ls_number_parameters     634
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4847(2) -0.11172(16) 0.10847(14) 0.0402(6) Uani 1 1 d . . . . .
O1W O 0.7233(2) -0.02737(16) 0.00152(14) 0.0413(6) Uani 1 1 d . . . . .
H1WB H 0.7877 -0.0927 0.0023 0.062 Uiso 1 1 d R U . . .
H1WA H 0.7638 0.0066 -0.0456 0.062 Uiso 1 1 d R U . . .
O2 O 0.2479(3) -0.10500(19) 0.13931(17) 0.0584(7) Uani 1 1 d . . . . .
O2W O 0.2232(2) 0.47091(15) 0.45136(14) 0.0364(5) Uani 1 1 d . . . . .
H2WB H 0.2780 0.4032 0.4569 0.055 Uiso 1 1 d R U . . .
H2WA H 0.2588 0.5141 0.4709 0.055 Uiso 1 1 d R U . . .
O3 O -0.0140(2) 0.38689(15) 0.42409(14) 0.0388(6) Uani 1 1 d . . . . .
O4 O -0.2525(2) 0.39994(17) 0.43942(15) 0.0452(6) Uani 1 1 d . . . . .
Co1 Co 0.0000 0.5000 0.5000 0.02944(18) Uani 1 2 d S . P . .
Co2 Co 0.5000 0.0000 0.0000 0.03245(18) Uani 1 2 d S . P . .
N1 N 0.0478(3) 0.38051(18) 0.60667(17) 0.0338(6) Uani 1 1 d . . . . .
N2 N 0.6148(3) -0.2667(2) 0.5493(2) 0.0475(8) Uani 1 1 d . . . . .
N3 N 0.4586(3) 0.12197(19) 0.08577(18) 0.0377(7) Uani 1 1 d . . . . .
N4 N -0.0824(4) 0.7788(2) 0.0195(2) 0.0565(9) Uani 1 1 d . . . . .
C1 C 0.1651(3) 0.3658(2) 0.6458(2) 0.0400(8) Uani 1 1 d . . . . .
H1 H 0.2169 0.4147 0.6326 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2124(3) 0.2821(2) 0.7042(2) 0.0387(8) Uani 1 1 d . . . . .
H2 H 0.2943 0.2759 0.7297 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1407(3) 0.2073(2) 0.7258(2) 0.0348(8) Uani 1 1 d . . . . .
C4 C 0.0161(4) 0.2241(3) 0.6883(2) 0.0451(9) Uani 1 1 d . . . . .
H4 H -0.0398 0.1778 0.7026 0.054 Uiso 1 1 calc R U . . .
C5 C -0.0246(3) 0.3095(3) 0.6298(2) 0.0417(9) Uani 1 1 d . . . . .
H5 H -0.1078 0.3184 0.6047 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1960(4) 0.1120(2) 0.7848(2) 0.0448(9) Uani 1 1 d . . . . .
H6A H 0.1152 0.1000 0.8278 0.054 Uiso 1 1 calc R U . . .
H6B H 0.2662 0.1232 0.8164 0.054 Uiso 1 1 calc R U . . .
C7 C 0.2678(4) 0.0162(3) 0.7358(2) 0.0552(10) Uani 1 1 d . . . . .
H7A H 0.2919 -0.0431 0.7788 0.066 Uiso 1 1 calc R U . . .
H7B H 0.1970 0.0058 0.7042 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4014(4) 0.0180(3) 0.6726(3) 0.0603(11) Uani 1 1 d . . . . .
H8A H 0.4718 0.0296 0.7038 0.072 Uiso 1 1 calc R U . . .
H8B H 0.3772 0.0761 0.6286 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4732(4) -0.0809(2) 0.6256(2) 0.0455(9) Uani 1 1 d . . . . .
C10 C 0.6146(4) -0.1016(3) 0.5842(3) 0.0541(10) Uani 1 1 d . . . . .
H10 H 0.6662 -0.0535 0.5809 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6800(4) -0.1932(3) 0.5476(3) 0.0557(10) Uani 1 1 d . . . . .
H11 H 0.7761 -0.2050 0.5197 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4773(4) -0.2460(3) 0.5876(2) 0.0522(10) Uani 1 1 d . . . . .
H12 H 0.4276 -0.2948 0.5883 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4034(4) -0.1561(3) 0.6266(3) 0.0547(10) Uani 1 1 d . . . . .
H13 H 0.3069 -0.1459 0.6535 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3470(4) 0.1368(3) 0.1515(2) 0.0448(9) Uani 1 1 d . . . . .
H14 H 0.2932 0.0891 0.1640 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3072(4) 0.2193(3) 0.2022(2) 0.0487(9) Uani 1 1 d . . . . .
H15 H 0.2284 0.2257 0.2474 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3829(4) 0.2919(3) 0.1862(2) 0.0436(9) Uani 1 1 d . . . . .
C17 C 0.5007(4) 0.2745(3) 0.1187(3) 0.0551(10) Uani 1 1 d . . . . .
H17 H 0.5573 0.3204 0.1053 0.066 Uiso 1 1 calc R U . . .
C18 C 0.5343(4) 0.1907(3) 0.0717(2) 0.0487(9) Uani 1 1 d . . . . .
H18 H 0.6147 0.1812 0.0274 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3378(4) 0.3854(3) 0.2372(3) 0.0606(11) Uani 1 1 d . U . . .
H19A H 0.4217 0.3892 0.2605 0.073 Uiso 0.56(3) 1 calc R U P A 1
H19B H 0.2643 0.3763 0.2868 0.073 Uiso 0.56(3) 1 calc R U P A 1
H19C H 0.4207 0.4120 0.2338 0.073 Uiso 0.44(3) 1 calc R U P A 2
H19D H 0.3068 0.3656 0.2986 0.073 Uiso 0.44(3) 1 calc R U P A 2
C20 C 0.2778(7) 0.4866(4) 0.1846(4) 0.0532(16) Uani 0.724(6) 1 d . U P B 1
H20A H 0.3474 0.4944 0.1324 0.064 Uiso 0.724(6) 1 calc R U P B 1
H20B H 0.2632 0.5435 0.2196 0.064 Uiso 0.724(6) 1 calc R U P B 1
C20A C 0.2100(18) 0.4722(13) 0.2000(9) 0.0532(16) Uani 0.276(6) 1 d D U P B 2
H20C H 0.1231 0.4488 0.2164 0.064 Uiso 0.276(6) 1 calc R U P B 2
H20D H 0.1932 0.5325 0.2314 0.064 Uiso 0.276(6) 1 calc R U P B 2
C21 C 0.1339(6) 0.4905(4) 0.1578(4) 0.0630(16) Uani 0.724(6) 1 d D U P B 1
H21A H 0.0625 0.4869 0.2100 0.076 Uiso 0.724(6) 1 calc R U P B 1
H21B H 0.1472 0.4314 0.1257 0.076 Uiso 0.724(6) 1 calc R U P B 1
C21A C 0.2193(12) 0.5088(10) 0.1037(8) 0.0630(16) Uani 0.276(6) 1 d D U P B 2
H21C H 0.2274 0.4531 0.0687 0.076 Uiso 0.276(6) 1 calc R U P B 2
H21D H 0.3022 0.5362 0.0835 0.076 Uiso 0.276(6) 1 calc R U P B 2
C22 C 0.0768(6) 0.5929(3) 0.0985(3) 0.0891(18) Uani 1 1 d D . . . .
C23 C -0.0585(6) 0.6054(3) 0.0783(3) 0.0891(16) Uani 1 1 d . . . . .
H23 H -0.1002 0.5509 0.0914 0.107 Uiso 1 1 calc R U . . .
C24 C -0.1321(5) 0.6967(3) 0.0393(3) 0.0699(12) Uani 1 1 d . . . . .
H24 H -0.2233 0.7020 0.0256 0.084 Uiso 1 1 calc R U . . .
C25 C 0.0479(5) 0.7684(3) 0.0392(3) 0.0634(11) Uani 1 1 d . . . . .
H25 H 0.0858 0.8247 0.0263 0.076 Uiso 1 1 calc R U . . .
C26 C 0.1300(5) 0.6773(3) 0.0780(3) 0.0798(14) Uani 1 1 d . . . . .
H26 H 0.2217 0.6730 0.0903 0.096 Uiso 1 1 calc R U . . .
C27 C 0.4135(4) -0.2305(3) 0.2190(3) 0.0421(9) Uani 1 1 d . . . . .
C28 C 0.487(4) -0.323(3) 0.210(2) 0.039(5) Uani 0.54(4) 1 d . . P C 1
C28A C 0.494(4) -0.338(3) 0.185(2) 0.042(8) Uani 0.46(4) 1 d . . P C 2
C29 C 0.513(3) -0.407(2) 0.2776(18) 0.053(7) Uani 0.54(4) 1 d . . P C 1
H29A H 0.5568 -0.4755 0.2656 0.063 Uiso 0.54(4) 1 calc R U P C 1
C29A C 0.540(4) -0.416(3) 0.242(3) 0.067(9) Uani 0.46(4) 1 d . . P C 2
H29B H 0.6044 -0.4769 0.2208 0.081 Uiso 0.46(4) 1 calc R U P C 2
C30 C 0.4665(19) -0.3781(16) 0.3602(13) 0.049(4) Uani 0.54(4) 1 d . U P C 1
H30A H 0.4874 -0.4287 0.4068 0.058 Uiso 0.54(4) 1 calc R U P C 1
C30A C 0.498(2) -0.413(2) 0.3324(17) 0.050(6) Uani 0.46(4) 1 d . . P C 2
H30B H 0.5230 -0.4733 0.3700 0.060 Uiso 0.46(4) 1 calc R U P C 2
C31 C 0.3906(16) -0.2788(19) 0.3802(9) 0.045(4) Uani 0.54(4) 1 d . . P C 1
H31A H 0.3584 -0.2635 0.4383 0.054 Uiso 0.54(4) 1 calc R U P C 1
C31A C 0.420(2) -0.3218(19) 0.3660(13) 0.052(5) Uani 0.46(4) 1 d . U P C 2
H31B H 0.3955 -0.3150 0.4262 0.063 Uiso 0.46(4) 1 calc R U P C 2
C32 C 0.365(2) -0.2043(15) 0.3127(12) 0.030(4) Uani 0.54(4) 1 d . U P C 1
C32A C 0.380(3) -0.2384(19) 0.3015(19) 0.045(5) Uani 0.46(4) 1 d . . P C 2
C33 C 0.3780(4) -0.1408(2) 0.1493(2) 0.0391(8) Uani 1 1 d . . . . .
C34 C -0.1217(4) 0.3613(2) 0.4117(2) 0.0340(8) Uani 1 1 d . . . . .
C35 C -0.0842(4) 0.2735(3) 0.3544(3) 0.0435(9) Uani 1 1 d . . . . .
C36 C -0.111(2) 0.3034(16) 0.2607(13) 0.051(5) Uani 0.56(3) 1 d . U P A 1
C36A C -0.088(2) 0.2697(16) 0.2757(13) 0.035(4) Uani 0.44(3) 1 d . U P A 2
C37 C -0.076(4) 0.230(3) 0.202(2) 0.094(10) Uani 0.56(3) 1 d . . P A 1
H37A H -0.0953 0.2470 0.1445 0.113 Uiso 0.56(3) 1 calc R U P A 1
C37A C -0.047(3) 0.191(2) 0.2236(19) 0.051(7) Uani 0.44(3) 1 d . . P A 2
H37B H -0.0574 0.2028 0.1644 0.062 Uiso 0.44(3) 1 calc R U P A 2
C38 C -0.0138(19) 0.132(2) 0.231(2) 0.077(9) Uani 0.56(3) 1 d . . P A 1
H38A H 0.0132 0.0829 0.1907 0.093 Uiso 0.56(3) 1 calc R U P A 1
C38A C 0.015(2) 0.0899(18) 0.2638(14) 0.044(4) Uani 0.44(3) 1 d . U P A 2
H38B H 0.0481 0.0326 0.2314 0.053 Uiso 0.44(3) 1 calc R U P A 2
C39 C 0.014(2) 0.0975(17) 0.316(2) 0.070(9) Uani 0.56(3) 1 d . . P A 1
H39A H 0.0565 0.0288 0.3351 0.084 Uiso 0.56(3) 1 calc R U P A 1
C39A C 0.024(4) 0.080(2) 0.3549(17) 0.051(5) Uani 0.44(3) 1 d . . P A 2
H39B H 0.0614 0.0154 0.3841 0.061 Uiso 0.44(3) 1 calc R U P A 2
C40 C -0.030(2) 0.182(2) 0.3707(16) 0.063(6) Uani 0.56(3) 1 d . U P A 1
C40A C -0.021(2) 0.1655(13) 0.3984(13) 0.022(4) Uani 0.44(3) 1 d . . P A 2
F1 F 0.529(3) -0.350(2) 0.1267(14) 0.067(5) Uani 0.54(4) 1 d . . P C 1
F1A F 0.531(4) -0.341(2) 0.0965(17) 0.067(4) Uani 0.46(4) 1 d . . P C 2
F2 F 0.291(3) -0.1060(16) 0.3299(18) 0.066(4) Uani 0.54(4) 1 d . . P C 1
F2A F 0.303(3) -0.143(2) 0.3315(19) 0.073(6) Uani 0.46(4) 1 d . . P C 2
F3 F -0.176(2) 0.4023(17) 0.2340(13) 0.085(4) Uani 0.56(3) 1 d . . P A 1
F3A F -0.141(3) 0.3661(14) 0.2343(14) 0.063(4) Uani 0.44(3) 1 d . . P A 2
F4 F -0.0023(19) 0.1558(12) 0.4561(15) 0.076(5) Uani 0.56(3) 1 d . U P A 1
F4A F -0.022(3) 0.1487(15) 0.4892(12) 0.059(4) Uani 0.44(3) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C33 1.251(4) . ?
O1 Co2 2.117(2) . ?
O1W Co2 2.093(3) . ?
O1W H1WB 0.9198 . ?
O1W H1WA 0.8998 . ?
O2 C33 1.242(4) . ?
O2W Co1 2.095(3) . ?
O2W H2WB 0.9150 . ?
O2W H2WA 0.8790 . ?
O3 C34 1.253(4) . ?
O3 Co1 2.119(2) . ?
O4 C34 1.239(4) . ?
Co1 O2W 2.095(3) 2_566 ?
Co1 O3 2.119(2) 2_566 ?
Co1 N1 2.159(3) 2_566 ?
Co1 N1 2.159(3) . ?
Co2 O1W 2.093(3) 2_655 ?
Co2 O1 2.117(2) 2_655 ?
Co2 N3 2.173(3) . ?
Co2 N3 2.173(3) 2_655 ?
N1 C5 1.333(4) . ?
N1 C1 1.341(4) . ?
N2 C12 1.321(4) . ?
N2 C11 1.332(4) . ?
N3 C18 1.328(4) . ?
N3 C14 1.332(4) . ?
N4 C25 1.320(5) . ?
N4 C24 1.324(5) . ?
C1 C2 1.369(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(4) . ?
C3 C6 1.494(4) . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.516(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.479(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.535(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.368(5) . ?
C9 C13 1.387(5) . ?
C10 C11 1.368(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.378(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(5) . ?
C16 C19 1.503(5) . ?
C17 C18 1.366(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.508(6) . ?
C19 C20A 1.567(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C20 C21 1.517(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20A C21A 1.503(10) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C21 C22 1.566(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21A C22 1.514(8) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C22 C23 1.364(6) . ?
C22 C26 1.372(6) . ?
C23 C24 1.353(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.26(3) . ?
C27 C32A 1.26(3) . ?
C27 C32 1.50(2) . ?
C27 C33 1.512(5) . ?
C27 C28A 1.56(3) . ?
C28 F1 1.35(2) . ?
C28 C29 1.43(5) . ?
C28A C29A 1.30(6) . ?
C28A F1A 1.36(3) . ?
C29 C30 1.35(2) . ?
C29 H29A 0.9300 . ?
C29A C30A 1.39(3) . ?
C29A H29B 0.9300 . ?
C30 C31 1.378(17) . ?
C30 H30A 0.9300 . ?
C30A C31A 1.36(2) . ?
C30A H30B 0.9300 . ?
C31 C32 1.35(2) . ?
C31 H31A 0.9300 . ?
C31A C32A 1.41(3) . ?
C31A H31B 0.9300 . ?
C32 F2 1.35(2) . ?
C32A F2A 1.39(2) . ?
C34 C35 1.509(4) . ?
C35 C40 1.21(3) . ?
C35 C36A 1.24(2) . ?
C35 C36 1.50(2) . ?
C35 C40A 1.526(18) . ?
C36 F3 1.345(16) . ?
C36 C37 1.38(3) . ?
C36A C37A 1.35(4) . ?
C36A F3A 1.369(17) . ?
C37 C38 1.33(3) . ?
C37 H37A 0.9300 . ?
C37A C38A 1.43(3) . ?
C37A H37B 0.9300 . ?
C38 C39 1.38(3) . ?
C38 H38A 0.9300 . ?
C38A C39A 1.42(3) . ?
C38A H38B 0.9300 . ?
C39 C40 1.44(3) . ?
C39 H39A 0.9300 . ?
C39A C40A 1.34(4) . ?
C39A H39B 0.9300 . ?
C40 F4 1.377(14) . ?
C40A F4A 1.395(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 O1 Co2 131.1(2) . . ?
Co2 O1W H1WB 122.6 . . ?
Co2 O1W H1WA 110.9 . . ?
H1WB O1W H1WA 102.7 . . ?
Co1 O2W H2WB 116.0 . . ?
Co1 O2W H2WA 110.0 . . ?
H2WB O2W H2WA 114.2 . . ?
C34 O3 Co1 131.2(2) . . ?
O2W Co1 O2W 180.0 2_566 . ?
O2W Co1 O3 89.75(8) 2_566 . ?
O2W Co1 O3 90.24(8) . . ?
O2W Co1 O3 90.25(8) 2_566 2_566 ?
O2W Co1 O3 89.75(8) . 2_566 ?
O3 Co1 O3 180.0 . 2_566 ?
O2W Co1 N1 90.45(9) 2_566 2_566 ?
O2W Co1 N1 89.55(9) . 2_566 ?
O3 Co1 N1 91.31(11) . 2_566 ?
O3 Co1 N1 88.69(11) 2_566 2_566 ?
O2W Co1 N1 89.55(9) 2_566 . ?
O2W Co1 N1 90.45(9) . . ?
O3 Co1 N1 88.70(11) . . ?
O3 Co1 N1 91.31(11) 2_566 . ?
N1 Co1 N1 180.0 2_566 . ?
O1W Co2 O1W 180.0 . 2_655 ?
O1W Co2 O1 88.52(8) . 2_655 ?
O1W Co2 O1 91.48(8) 2_655 2_655 ?
O1W Co2 O1 91.48(8) . . ?
O1W Co2 O1 88.52(8) 2_655 . ?
O1 Co2 O1 180.0 2_655 . ?
O1W Co2 N3 88.09(9) . . ?
O1W Co2 N3 91.91(9) 2_655 . ?
O1 Co2 N3 87.94(12) 2_655 . ?
O1 Co2 N3 92.06(12) . . ?
O1W Co2 N3 91.91(9) . 2_655 ?
O1W Co2 N3 88.09(9) 2_655 2_655 ?
O1 Co2 N3 92.06(12) 2_655 2_655 ?
O1 Co2 N3 87.94(12) . 2_655 ?
N3 Co2 N3 180.0 . 2_655 ?
C5 N1 C1 115.9(3) . . ?
C5 N1 Co1 122.6(2) . . ?
C1 N1 Co1 121.0(2) . . ?
C12 N2 C11 116.0(3) . . ?
C18 N3 C14 116.2(3) . . ?
C18 N3 Co2 122.5(2) . . ?
C14 N3 Co2 121.1(2) . . ?
C25 N4 C24 116.5(3) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 116.2(3) . . ?
C2 C3 C6 121.8(3) . . ?
C4 C3 C6 122.0(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 124.0(3) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C3 C6 C7 113.4(3) . . ?
C3 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 115.9(3) . . ?
C8 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 C9 114.7(3) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C13 116.4(3) . . ?
C10 C9 C8 120.7(3) . . ?
C13 C9 C8 122.8(3) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C11 C10 124.2(3) . . ?
N2 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
N2 C12 C13 123.6(3) . . ?
N2 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C9 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C9 C13 H13 120.1 . . ?
N3 C14 C15 123.3(3) . . ?
N3 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 115.6(3) . . ?
C15 C16 C19 121.9(4) . . ?
C17 C16 C19 122.6(4) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N3 C18 C17 123.7(3) . . ?
N3 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C16 C19 C20 114.6(4) . . ?
C16 C19 C20A 111.1(7) . . ?
C16 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C16 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C16 C19 H19C 109.4 . . ?
C20A C19 H19C 109.4 . . ?
C16 C19 H19D 109.4 . . ?
C20A C19 H19D 109.4 . . ?
H19C C19 H19D 108.0 . . ?
C19 C20 C21 110.6(5) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21A C20A C19 121.4(11) . . ?
C21A C20A H20C 107.0 . . ?
C19 C20A H20C 107.0 . . ?
C21A C20A H20D 107.0 . . ?
C19 C20A H20D 107.0 . . ?
H20C C20A H20D 106.7 . . ?
C20 C21 C22 110.4(5) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C20A C21A C22 103.3(9) . . ?
C20A C21A H21C 111.1 . . ?
C22 C21A H21C 111.1 . . ?
C20A C21A H21D 111.1 . . ?
C22 C21A H21D 111.1 . . ?
H21C C21A H21D 109.1 . . ?
C23 C22 C26 116.3(4) . . ?
C23 C22 C21A 139.1(7) . . ?
C26 C22 C21A 99.1(7) . . ?
C23 C22 C21 113.3(5) . . ?
C26 C22 C21 129.3(5) . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N4 C24 C23 124.1(4) . . ?
N4 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
N4 C25 C26 122.6(4) . . ?
N4 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C22 C26 C25 120.2(4) . . ?
C22 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C32 114.8(17) . . ?
C28 C27 C33 129.2(17) . . ?
C32A C27 C33 132.7(12) . . ?
C32 C27 C33 115.7(8) . . ?
C32A C27 C28A 110.7(16) . . ?
C33 C27 C28A 116.4(14) . . ?
C27 C28 F1 116(3) . . ?
C27 C28 C29 128(2) . . ?
F1 C28 C29 115(3) . . ?
C29A C28A F1A 124(3) . . ?
C29A C28A C27 119(3) . . ?
F1A C28A C27 117(3) . . ?
C30 C29 C28 114(2) . . ?
C30 C29 H29A 123.0 . . ?
C28 C29 H29A 123.0 . . ?
C28A C29A C30A 123(4) . . ?
C28A C29A H29B 118.5 . . ?
C30A C29A H29B 118.5 . . ?
C29 C30 C31 124.5(17) . . ?
C29 C30 H30A 117.8 . . ?
C31 C30 H30A 117.8 . . ?
C31A C30A C29A 120(2) . . ?
C31A C30A H30B 120.0 . . ?
C29A C30A H30B 120.0 . . ?
C32 C31 C30 118.0(14) . . ?
C32 C31 H31A 121.0 . . ?
C30 C31 H31A 121.0 . . ?
C30A C31A C32A 114.1(17) . . ?
C30A C31A H31B 123.0 . . ?
C32A C31A H31B 123.0 . . ?
F2 C32 C31 119.6(18) . . ?
F2 C32 C27 119.9(18) . . ?
C31 C32 C27 120.5(11) . . ?
C27 C32A F2A 111(2) . . ?
C27 C32A C31A 131.8(16) . . ?
F2A C32A C31A 117(2) . . ?
O2 C33 O1 127.8(3) . . ?
O2 C33 C27 116.7(3) . . ?
O1 C33 C27 115.4(3) . . ?
O4 C34 O3 128.1(3) . . ?
O4 C34 C35 117.3(3) . . ?
O3 C34 C35 114.6(3) . . ?
C40 C35 C36 113.8(12) . . ?
C40 C35 C34 130.1(12) . . ?
C36A C35 C34 133.4(10) . . ?
C36 C35 C34 116.0(8) . . ?
C36A C35 C40A 110.7(10) . . ?
C34 C35 C40A 115.9(7) . . ?
F3 C36 C35 120.3(15) . . ?
F3 C36 C37 118.8(19) . . ?
C35 C36 C37 120.8(14) . . ?
C37A C36A C35 133.1(16) . . ?
C37A C36A F3A 115.2(19) . . ?
C35 C36A F3A 111.6(18) . . ?
C38 C37 C36 117(3) . . ?
C38 C37 H37A 121.4 . . ?
C36 C37 H37A 121.4 . . ?
C36A C37A C38A 116.7(19) . . ?
C36A C37A H37B 121.6 . . ?
C38A C37A H37B 121.6 . . ?
C37 C38 C39 126(2) . . ?
C37 C38 H38A 117.0 . . ?
C39 C38 H38A 117.0 . . ?
C39A C38A C37A 118(2) . . ?
C39A C38A H38B 121.2 . . ?
C37A C38A H38B 121.2 . . ?
C38 C39 C40 111.1(16) . . ?
C38 C39 H39A 124.5 . . ?
C40 C39 H39A 124.5 . . ?
C40A C39A C38A 119(2) . . ?
C40A C39A H39B 120.4 . . ?
C38A C39A H39B 120.4 . . ?
C35 C40 F4 113.2(19) . . ?
C35 C40 C39 131.2(15) . . ?
F4 C40 C39 116(2) . . ?
C39A C40A F4A 115.8(17) . . ?
C39A C40A C35 122.9(15) . . ?
F4A C40A C35 121.0(14) . . ?

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
C5 N1 C1 C2 1.8(5) . . . . ?
Co1 N1 C1 C2 -170.0(2) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
C1 C2 C3 C4 -2.7(5) . . . . ?
C1 C2 C3 C6 175.9(3) . . . . ?
C2 C3 C4 C5 3.0(5) . . . . ?
C6 C3 C4 C5 -175.5(3) . . . . ?
C1 N1 C5 C4 -1.4(5) . . . . ?
Co1 N1 C5 C4 170.2(3) . . . . ?
C3 C4 C5 N1 -1.1(5) . . . . ?
C2 C3 C6 C7 -104.4(4) . . . . ?
C4 C3 C6 C7 74.1(4) . . . . ?
C3 C6 C7 C8 63.6(4) . . . . ?
C6 C7 C8 C9 178.8(3) . . . . ?
C7 C8 C9 C10 -162.6(4) . . . . ?
C7 C8 C9 C13 13.7(5) . . . . ?
C13 C9 C10 C11 -0.8(6) . . . . ?
C8 C9 C10 C11 175.7(4) . . . . ?
C12 N2 C11 C10 1.6(6) . . . . ?
C9 C10 C11 N2 -0.2(6) . . . . ?
C11 N2 C12 C13 -2.0(6) . . . . ?
N2 C12 C13 C9 1.0(6) . . . . ?
C10 C9 C13 C12 0.4(6) . . . . ?
C8 C9 C13 C12 -176.0(4) . . . . ?
C18 N3 C14 C15 1.5(5) . . . . ?
Co2 N3 C14 C15 -173.2(2) . . . . ?
N3 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C17 -1.4(5) . . . . ?
C14 C15 C16 C19 176.9(3) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C19 C16 C17 C18 -177.3(3) . . . . ?
C14 N3 C18 C17 -1.9(5) . . . . ?
Co2 N3 C18 C17 172.7(3) . . . . ?
C16 C17 C18 N3 0.7(6) . . . . ?
C15 C16 C19 C20 -110.6(5) . . . . ?
C17 C16 C19 C20 67.6(5) . . . . ?
C15 C16 C19 C20A -81.0(7) . . . . ?
C17 C16 C19 C20A 97.2(7) . . . . ?
C16 C19 C20 C21 66.5(6) . . . . ?
C16 C19 C20A C21A -51.2(17) . . . . ?
C19 C20 C21 C22 -176.6(4) . . . . ?
C19 C20A C21A C22 -178.6(11) . . . . ?
C20A C21A C22 C23 -98.3(13) . . . . ?
C20A C21A C22 C26 111.0(11) . . . . ?
C20 C21 C22 C23 -174.7(5) . . . . ?
C20 C21 C22 C26 -7.4(8) . . . . ?
C26 C22 C23 C24 0.7(8) . . . . ?
C21A C22 C23 C24 -146.7(9) . . . . ?
C21 C22 C23 C24 169.8(5) . . . . ?
C25 N4 C24 C23 0.6(6) . . . . ?
C22 C23 C24 N4 -1.1(8) . . . . ?
C24 N4 C25 C26 0.3(6) . . . . ?
C23 C22 C26 C25 0.1(7) . . . . ?
C21A C22 C26 C25 159.1(6) . . . . ?
C21 C22 C26 C25 -167.0(5) . . . . ?
N4 C25 C26 C22 -0.6(7) . . . . ?
C32 C27 C28 F1 178(2) . . . . ?
C33 C27 C28 F1 -8(3) . . . . ?
C32 C27 C28 C29 9(3) . . . . ?
C33 C27 C28 C29 -176.6(19) . . . . ?
C32A C27 C28A C29A -12(4) . . . . ?
C33 C27 C28A C29A 173(3) . . . . ?
C32A C27 C28A F1A 177(3) . . . . ?
C33 C27 C28A F1A 3(3) . . . . ?
C27 C28 C29 C30 -9(4) . . . . ?
F1 C28 C29 C30 -178(2) . . . . ?
F1A C28A C29A C30A -178(4) . . . . ?
C27 C28A C29A C30A 12(6) . . . . ?
C28 C29 C30 C31 5(3) . . . . ?
C28A C29A C30A C31A -9(6) . . . . ?
C29 C30 C31 C32 -2(3) . . . . ?
C29A C30A C31A C32A 5(4) . . . . ?
C30 C31 C32 F2 -179.5(19) . . . . ?
C30 C31 C32 C27 2(2) . . . . ?
C28 C27 C32 F2 176(2) . . . . ?
C33 C27 C32 F2 1(2) . . . . ?
C28 C27 C32 C31 -5(2) . . . . ?
C33 C27 C32 C31 179.9(11) . . . . ?
C33 C27 C32A F2A -5(3) . . . . ?
C28A C27 C32A F2A -178(2) . . . . ?
C33 C27 C32A C31A -176.4(16) . . . . ?
C28A C27 C32A C31A 10(3) . . . . ?
C30A C31A C32A C27 -7(3) . . . . ?
C30A C31A C32A F2A -179(2) . . . . ?
Co2 O1 C33 O2 -5.3(5) . . . . ?
Co2 O1 C33 C27 174.7(2) . . . . ?
C28 C27 C33 O2 113.9(17) . . . . ?
C32A C27 C33 O2 -65.2(15) . . . . ?
C32 C27 C33 O2 -71.7(8) . . . . ?
C28A C27 C33 O2 107.6(15) . . . . ?
C28 C27 C33 O1 -66.1(17) . . . . ?
C32A C27 C33 O1 114.8(15) . . . . ?
C32 C27 C33 O1 108.3(8) . . . . ?
C28A C27 C33 O1 -72.4(15) . . . . ?
Co1 O3 C34 O4 2.9(5) . . . . ?
Co1 O3 C34 C35 -178.2(2) . . . . ?
O4 C34 C35 C40 -106.4(14) . . . . ?
O3 C34 C35 C40 74.6(14) . . . . ?
O4 C34 C35 C36A 79.1(14) . . . . ?
O3 C34 C35 C36A -99.9(13) . . . . ?
O4 C34 C35 C36 77.0(8) . . . . ?
O3 C34 C35 C36 -102.1(8) . . . . ?
O4 C34 C35 C40A -104.0(9) . . . . ?
O3 C34 C35 C40A 76.9(10) . . . . ?
C40 C35 C36 F3 177(2) . . . . ?
C34 C35 C36 F3 -5(2) . . . . ?
C40 C35 C36 C37 1(2) . . . . ?
C34 C35 C36 C37 177.9(19) . . . . ?
C34 C35 C36A C37A 175(2) . . . . ?
C40A C35 C36A C37A -2(3) . . . . ?
C34 C35 C36A F3A -1(3) . . . . ?
C40A C35 C36A F3A -178.5(18) . . . . ?
F3 C36 C37 C38 -179(3) . . . . ?
C35 C36 C37 C38 -2(4) . . . . ?
C35 C36A C37A C38A 1(4) . . . . ?
F3A C36A C37A C38A 177(2) . . . . ?
C36 C37 C38 C39 2(5) . . . . ?
C36A C37A C38A C39A 1(4) . . . . ?
C37 C38 C39 C40 -1(4) . . . . ?
C37A C38A C39A C40A -2(4) . . . . ?
C36 C35 C40 F4 178.4(15) . . . . ?
C34 C35 C40 F4 2(3) . . . . ?
C36 C35 C40 C39 1(3) . . . . ?
C34 C35 C40 C39 -176.0(16) . . . . ?
C38 C39 C40 C35 -1(3) . . . . ?
C38 C39 C40 F4 -178.1(19) . . . . ?
C38A C39A C40A F4A 174(3) . . . . ?
C38A C39A C40A C35 0(4) . . . . ?
C36A C35 C40A C39A 1(3) . . . . ?
C34 C35 C40A C39A -176(2) . . . . ?
C36A C35 C40A F4A -172.4(19) . . . . ?
C34 C35 C40A F4A 10(2) . . . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_ww_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1878502'
loop_
_audit_author_name
_audit_author_address
bp3
;Ningxia university
China
;
_audit_update_record             
;
2018-11-12 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 Co F4 N4 O6'
_chemical_formula_weight         773.59

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.0223(9)
_cell_length_b                   15.8018(16)
_cell_length_c                   12.7070(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.6280(10)
_cell_angle_gamma                90
_cell_volume                     1791.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4094
_cell_measurement_theta_min      2.5779
_cell_measurement_theta_max      25.0398

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.552
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8929
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12301
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.578
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3162
_reflns_number_gt                2585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+0.6084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3162
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.0000 1.0000 0.03579(13) Uani 1 2 d S . P . .
O1 O 1.11859(17) 0.10584(9) 0.96621(11) 0.0464(4) Uani 1 1 d . . . . .
O1W O 0.81954(15) 0.07668(9) 1.03316(10) 0.0441(3) Uani 1 1 d . . . . .
H1WB H 0.7519 0.0752 0.9897 0.066 Uiso 1 1 d R U . . .
H1WA H 0.8605 0.1194 1.0231 0.066 Uiso 1 1 d R U . . .
O2 O 0.9725(2) 0.21500(11) 0.99161(16) 0.0772(6) Uani 1 1 d . . . . .
N1 N 1.09440(19) 0.01267(10) 1.16941(13) 0.0409(4) Uani 1 1 d . . . . .
N2 N 1.5753(2) 0.08911(14) 1.87169(15) 0.0587(5) Uani 1 1 d . . . . .
C1 C 1.0803(3) 0.18226(13) 0.95894(16) 0.0450(5) Uani 1 1 d . . . . .
C2 C 1.1792(3) 0.23730(13) 0.90147(17) 0.0477(5) Uani 1 1 d . . . . .
C3 C 1.3239(3) 0.25652(17) 0.9416(2) 0.0661(7) Uani 1 1 d . . . . .
C4 C 1.4165(4) 0.3035(2) 0.8864(3) 0.0870(9) Uani 1 1 d . . . . .
H4A H 1.5142 0.3165 0.9166 0.104 Uiso 1 1 calc R U . . .
C5 C 1.3595(5) 0.3301(2) 0.7861(3) 0.0949(11) Uani 1 1 d . . . . .
H5A H 1.4203 0.3607 0.7470 0.114 Uiso 1 1 calc R U . . .
C6 C 1.2151(5) 0.3125(2) 0.7420(3) 0.0949(11) Uani 1 1 d . . . . .
H6A H 1.1770 0.3307 0.6737 0.114 Uiso 1 1 calc R U . . .
C7 C 1.1288(3) 0.26751(17) 0.8011(2) 0.0677(7) Uani 1 1 d . . . . .
C8 C 1.0403(3) -0.03296(15) 1.24385(17) 0.0479(5) Uani 1 1 d . . . . .
H8A H 0.9612 -0.0698 1.2220 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0947(3) -0.02864(15) 1.35060(17) 0.0520(6) Uani 1 1 d . . . . .
H9A H 1.0538 -0.0629 1.3984 0.062 Uiso 1 1 calc R U . . .
C10 C 1.2098(2) 0.02632(15) 1.38734(17) 0.0479(5) Uani 1 1 d . . . . .
C11 C 1.2647(3) 0.07455(16) 1.31085(18) 0.0553(6) Uani 1 1 d . . . . .
H11A H 1.3415 0.1132 1.3310 0.066 Uiso 1 1 calc R U . . .
C12 C 1.2059(2) 0.06552(15) 1.20456(17) 0.0505(5) Uani 1 1 d . . . . .
H12A H 1.2463 0.0981 1.1549 0.061 Uiso 1 1 calc R U . . .
C13 C 1.2687(3) 0.03031(17) 1.50196(19) 0.0571(6) Uani 1 1 d . . . . .
H13A H 1.2367 -0.0112 1.5453 0.068 Uiso 1 1 calc R U . . .
C14 C 1.3619(3) 0.08713(16) 1.54793(19) 0.0570(6) Uani 1 1 d . . . . .
H14A H 1.3889 0.1306 1.5052 0.068 Uiso 1 1 calc R U . . .
C15 C 1.4282(3) 0.08882(15) 1.66116(17) 0.0520(6) Uani 1 1 d . . . . .
C16 C 1.3778(3) 0.0409(2) 1.7396(2) 0.0665(7) Uani 1 1 d . . . . .
H16A H 1.2930 0.0071 1.7231 0.080 Uiso 1 1 calc R U . . .
C17 C 1.4532(3) 0.0431(2) 1.8424(2) 0.0705(8) Uani 1 1 d . . . . .
H17A H 1.4164 0.0107 1.8938 0.085 Uiso 1 1 calc R U . . .
C18 C 1.6210(3) 0.13624(16) 1.7966(2) 0.0604(6) Uani 1 1 d . . . . .
H18A H 1.7057 0.1696 1.8157 0.072 Uiso 1 1 calc R U . . .
C19 C 1.5523(3) 0.13937(16) 1.69280(19) 0.0599(6) Uani 1 1 d . . . . .
H19A H 1.5886 0.1750 1.6443 0.072 Uiso 1 1 calc R U . . .
F1 F 1.3771(2) 0.22855(14) 1.03947(14) 0.1117(7) Uani 1 1 d . . . . .
F2 F 0.9854(2) 0.24945(14) 0.75840(15) 0.1085(7) Uani 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
Co1 O1 2.0650(13) . ?
Co1 O1 2.0650(13) 3_757 ?
Co1 O1W 2.1219(13) . ?
Co1 O1W 2.1219(13) 3_757 ?
Co1 N1 2.2022(17) . ?
Co1 N1 2.2022(17) 3_757 ?
O1 C1 1.256(2) . ?
O1W H1WB 0.7591 . ?
O1W H1WA 0.7896 . ?
O2 C1 1.228(3) . ?
N1 C12 1.332(3) . ?
N1 C8 1.339(3) . ?
N2 C18 1.324(3) . ?
N2 C17 1.326(3) . ?
C1 C2 1.510(3) . ?
C2 C3 1.363(3) . ?
C2 C7 1.374(3) . ?
C3 F1 1.339(3) . ?
C3 C4 1.384(4) . ?
C4 C5 1.367(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.368(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.360(4) . ?
C6 H6A 0.9300 . ?
C7 F2 1.356(3) . ?
C8 C9 1.373(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.380(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.384(3) . ?
C10 C13 1.475(3) . ?
C11 C12 1.383(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.307(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.473(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.382(3) . ?
C15 C19 1.385(3) . ?
C16 C17 1.380(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.372(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 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
O1 Co1 O1 180.0 . 3_757 ?
O1 Co1 O1W 90.90(6) . . ?
O1 Co1 O1W 89.10(6) 3_757 . ?
O1 Co1 O1W 89.10(6) . 3_757 ?
O1 Co1 O1W 90.90(6) 3_757 3_757 ?
O1W Co1 O1W 180.0 . 3_757 ?
O1 Co1 N1 89.61(6) . . ?
O1 Co1 N1 90.39(6) 3_757 . ?
O1W Co1 N1 87.12(6) . . ?
O1W Co1 N1 92.88(6) 3_757 . ?
O1 Co1 N1 90.39(6) . 3_757 ?
O1 Co1 N1 89.61(6) 3_757 3_757 ?
O1W Co1 N1 92.88(6) . 3_757 ?
O1W Co1 N1 87.12(6) 3_757 3_757 ?
N1 Co1 N1 180.0 . 3_757 ?
C1 O1 Co1 130.47(14) . . ?
Co1 O1W H1WB 113.3 . . ?
Co1 O1W H1WA 93.7 . . ?
H1WB O1W H1WA 104.7 . . ?
C12 N1 C8 115.98(18) . . ?
C12 N1 Co1 123.14(14) . . ?
C8 N1 Co1 120.88(14) . . ?
C18 N2 C17 116.2(2) . . ?
O2 C1 O1 127.1(2) . . ?
O2 C1 C2 118.4(2) . . ?
O1 C1 C2 114.45(19) . . ?
C3 C2 C7 115.8(2) . . ?
C3 C2 C1 123.3(2) . . ?
C7 C2 C1 120.8(2) . . ?
F1 C3 C2 117.6(2) . . ?
F1 C3 C4 119.2(3) . . ?
C2 C3 C4 123.2(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 H4A 121.1 . . ?
C3 C4 H4A 121.1 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C7 C6 C5 117.9(3) . . ?
C7 C6 H6A 121.0 . . ?
C5 C6 H6A 121.0 . . ?
F2 C7 C6 118.7(3) . . ?
F2 C7 C2 117.4(2) . . ?
C6 C7 C2 123.9(3) . . ?
N1 C8 C9 123.8(2) . . ?
N1 C8 H8A 118.1 . . ?
C9 C8 H8A 118.1 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 C11 116.1(2) . . ?
C9 C10 C13 120.2(2) . . ?
C11 C10 C13 123.8(2) . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
N1 C12 C11 123.5(2) . . ?
N1 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
C14 C13 C10 125.7(2) . . ?
C14 C13 H13A 117.2 . . ?
C10 C13 H13A 117.2 . . ?
C13 C14 C15 126.1(2) . . ?
C13 C14 H14A 117.0 . . ?
C15 C14 H14A 117.0 . . ?
C16 C15 C19 116.5(2) . . ?
C16 C15 C14 124.4(2) . . ?
C19 C15 C14 119.1(2) . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
N2 C17 C16 123.4(2) . . ?
N2 C17 H17A 118.3 . . ?
C16 C17 H17A 118.3 . . ?
N2 C18 C19 124.6(2) . . ?
N2 C18 H18A 117.7 . . ?
C19 C18 H18A 117.7 . . ?
C18 C19 C15 119.2(2) . . ?
C18 C19 H19A 120.4 . . ?
C15 C19 H19A 120.4 . . ?

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 O1 C1 O2 16.4(3) . . . . ?
Co1 O1 C1 C2 -162.48(13) . . . . ?
O2 C1 C2 C3 112.5(3) . . . . ?
O1 C1 C2 C3 -68.6(3) . . . . ?
O2 C1 C2 C7 -71.1(3) . . . . ?
O1 C1 C2 C7 107.8(3) . . . . ?
C7 C2 C3 F1 179.7(2) . . . . ?
C1 C2 C3 F1 -3.7(4) . . . . ?
C7 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
F1 C3 C4 C5 179.1(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 F2 -179.9(3) . . . . ?
C5 C6 C7 C2 -1.4(5) . . . . ?
C3 C2 C7 F2 179.8(2) . . . . ?
C1 C2 C7 F2 3.2(4) . . . . ?
C3 C2 C7 C6 1.3(4) . . . . ?
C1 C2 C7 C6 -175.4(3) . . . . ?
C12 N1 C8 C9 -1.1(3) . . . . ?
Co1 N1 C8 C9 179.45(18) . . . . ?
N1 C8 C9 C10 1.4(4) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C8 C9 C10 C13 -179.5(2) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C13 C10 C11 C12 178.3(2) . . . . ?
C8 N1 C12 C11 -0.1(3) . . . . ?
Co1 N1 C12 C11 179.28(18) . . . . ?
C10 C11 C12 N1 1.1(4) . . . . ?
C9 C10 C13 C14 -170.0(2) . . . . ?
C11 C10 C13 C14 10.9(4) . . . . ?
C10 C13 C14 C15 -176.2(2) . . . . ?
C13 C14 C15 C16 -14.3(4) . . . . ?
C13 C14 C15 C19 163.7(3) . . . . ?
C19 C15 C16 C17 -1.9(4) . . . . ?
C14 C15 C16 C17 176.1(2) . . . . ?
C18 N2 C17 C16 2.0(4) . . . . ?
C15 C16 C17 N2 -0.6(5) . . . . ?
C17 N2 C18 C19 -0.8(4) . . . . ?
N2 C18 C19 C15 -1.7(4) . . . . ?
C16 C15 C19 C18 2.9(4) . . . . ?
C14 C15 C19 C18 -175.2(2) . . . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.039



