#------------------------------------------------------------------------------
#$Date: 2024-10-24 00:29:25 +0200 (Thu 24 de Oct de 2024) $
#$Revision: 295597 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/94/7249489.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7249489
loop_
_publ_author_name
'Wang, Fang-Fang'
'Wang, Yu-Jie'
'Qiu, Zhao-Feng'
'Zhang, Kai-Yang'
'Zhao, Yue'
'Sun, Wei-Yin'
_publ_section_title
;
 Copper(I) and cobalt(II) frameworks with a tetraphenylethene-imidazole
 ligand for electroreduction CO2 to CH4
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00991F
_journal_year                    2024
_chemical_formula_moiety         'C42 H28 Co F6 N8 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C48 H42 Co F6 N10 O6'
_chemical_formula_weight         1027.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-29 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.932(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0501(15)
_cell_length_b                   13.4447(13)
_cell_length_c                   24.018(3)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.844
_cell_measurement_theta_min      3.209
_cell_volume                     4848.5(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.188
_diffrn_reflns_theta_min         2.927
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.2024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1675 before and 0.0816 after correction.
The Ratio of minimum to maximum transmission is 0.6720.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0666
_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)+(0.1169P)²+5.8011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7199
_reflns_number_total             8906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00991f2.cif
_cod_data_source_block           Co-MOF
_cod_original_cell_volume        4848.4(9)
_cod_database_code               7249489
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.762
_shelx_estimated_absorpt_t_min   0.715
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2A-C39A
 1.38 with sigma of 0.02
 C40A-F3A
 1.35 with sigma of 0.02
 C39A-C40A
 1.53 with sigma of 0.02
 C40A-F1A
 1.36 with sigma of 0.02
 C40A-F2A
 1.37 with sigma of 0.02
 F3A-F2A = F2A-F1A
 2 with sigma of 0.02
 C39A-F1A = C39A-F3A
 2.4 with sigma of 0.04
 C39A-F2A
 2.38 with sigma of 0.04
 O2A-C40A
 2.415 with sigma of 0.04
 F1A-C40A \\sim F2A-C40A \\sim F3A-C40A
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.04
 F1A-C39A \\sim F2A-C39A \\sim F3A-C39A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1A \\sim F1A \\sim O2A \\sim F2A \\sim F3A \\sim C39A \\sim C40A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(O1A)=Sof(F1A)=Sof(O2A)=Sof(F2A)=Sof(F3A)=Sof(C39A)=Sof(C40A)=1-FVAR(1)
 Sof(O1)=Sof(F1)=Sof(F2)=Sof(O2)=Sof(F3)=Sof(C39)=Sof(C40)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C46(H46), C43(H43)
5.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.13435(3) 0.69534(3) 0.36004(2) 0.03781(18) Uani 1 1 d . . . . .
C1 C 0.2843(2) 0.5402(3) 0.37588(18) 0.0456(9) Uani 1 1 d . . . . .
H1 H 0.315335 0.572390 0.347816 0.055 Uiso 1 1 calc R U . . .
N1 N 0.20807(19) 0.5713(2) 0.39322(15) 0.0455(7) Uani 1 1 d . . . . .
C2 C 0.1866(3) 0.5053(3) 0.4330(2) 0.0669(14) Uani 1 1 d . . . . .
H2 H 0.134822 0.508649 0.453431 0.080 Uiso 1 1 calc R U . . .
N2 N 0.3129(2) 0.4572(2) 0.40281(15) 0.0471(8) Uani 1 1 d . . . . .
N3 N 0.9356(2) 0.4775(2) 0.31608(15) 0.0487(8) Uani 1 1 d . . . . .
O3 O 0.20840(18) 0.70628(19) 0.28704(13) 0.0509(7) Uani 1 1 d . . . . .
C3 C 0.2501(3) 0.4338(3) 0.4392(2) 0.0687(14) Uani 1 1 d . . . . .
H3 H 0.250832 0.378528 0.463904 0.082 Uiso 1 1 calc R U . . .
O4 O 0.2618(2) 0.5795(2) 0.23908(16) 0.0771(10) Uani 1 1 d . . . . .
C4 C 0.3927(2) 0.4040(3) 0.39338(18) 0.0465(9) Uani 1 1 d . . . . .
F4 F 0.2878(3) 0.8350(2) 0.22566(16) 0.0951(11) Uani 1 1 d . . . . .
N4 N 1.0419(2) 0.5901(2) 0.32248(15) 0.0480(8) Uani 1 1 d . . . . .
C5 C 0.4269(3) 0.4083(3) 0.34203(18) 0.0496(9) Uani 1 1 d . . . . .
H5 H 0.397197 0.445459 0.312691 0.060 Uiso 1 1 calc R U . . .
F5 F 0.3750(4) 0.7211(3) 0.2061(4) 0.222(4) Uani 1 1 d . . . . .
N5 N 0.35619(19) -0.1163(2) 0.41235(13) 0.0408(7) Uani 1 1 d . . . . .
N6 N 0.23955(19) -0.2140(2) 0.39849(14) 0.0411(7) Uani 1 1 d . . . . .
C6 C 0.5052(2) 0.3581(3) 0.33316(18) 0.0482(9) Uani 1 1 d . . . . .
H6 H 0.530068 0.363220 0.297959 0.058 Uiso 1 1 calc R U . . .
F6 F 0.2606(7) 0.7352(5) 0.1625(2) 0.223(4) Uani 1 1 d . . . . .
N7 N 0.96549(18) -0.0547(2) 0.33247(13) 0.0388(7) Uani 1 1 d . . . . .
C7 C 0.5478(2) 0.3008(2) 0.37479(17) 0.0414(8) Uani 1 1 d . . . . .
N8 N 1.06362(19) -0.1756(2) 0.33150(14) 0.0406(7) Uani 1 1 d . . . . .
C8 C 0.5113(3) 0.2978(3) 0.4260(2) 0.0630(12) Uani 1 1 d . . . . .
H8 H 0.539608 0.258795 0.455063 0.076 Uiso 1 1 calc R U . . .
C9 C 0.4349(3) 0.3498(4) 0.4362(2) 0.0648(13) Uani 1 1 d . . . . .
H9 H 0.411871 0.348266 0.472088 0.078 Uiso 1 1 calc R U . . .
C10 C 0.6319(2) 0.2470(3) 0.36393(16) 0.0408(8) Uani 1 1 d . . . . .
C11 C 0.7065(2) 0.3136(2) 0.34864(18) 0.0427(9) Uani 1 1 d . . . . .
C12 C 0.7352(3) 0.3902(3) 0.3840(2) 0.0536(10) Uani 1 1 d . . . . .
H12 H 0.703642 0.404933 0.415880 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8099(3) 0.4455(3) 0.3730(2) 0.0536(10) Uani 1 1 d . . . . .
H13 H 0.829857 0.497300 0.397692 0.064 Uiso 1 1 calc R U . . .
C14 C 0.8552(2) 0.4251(3) 0.32627(18) 0.0470(9) Uani 1 1 d . . . . .
C15 C 0.8245(2) 0.3521(3) 0.28924(18) 0.0483(9) Uani 1 1 d . . . . .
H15 H 0.854365 0.339732 0.256352 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7494(3) 0.2966(3) 0.30036(18) 0.0462(9) Uani 1 1 d . . . . .
H16 H 0.727741 0.246988 0.274739 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9627(2) 0.5654(3) 0.3375(2) 0.0529(10) Uani 1 1 d . . . . .
H17 H 0.928553 0.605122 0.360821 0.063 Uiso 1 1 calc R U . . .
C18 C 1.0689(3) 0.5114(3) 0.2906(2) 0.0603(11) Uani 1 1 d . . . . .
H18 H 1.124118 0.507671 0.273829 0.072 Uiso 1 1 calc R U . . .
C19 C 1.0052(3) 0.4408(3) 0.2869(2) 0.0606(12) Uani 1 1 d . . . . .
H19 H 1.007445 0.378650 0.268187 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6404(2) 0.1476(3) 0.36783(16) 0.0396(8) Uani 1 1 d . . . . .
C21 C 0.5651(2) 0.0796(2) 0.37866(16) 0.0405(8) Uani 1 1 d . . . . .
C22 C 0.5776(2) 0.0042(3) 0.41789(17) 0.0440(8) Uani 1 1 d . . . . .
H22 H 0.634302 -0.003274 0.437415 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5094(2) -0.0604(3) 0.42927(17) 0.0443(8) Uani 1 1 d . . . . .
H23 H 0.519069 -0.111159 0.456538 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4273(2) -0.0502(3) 0.40054(16) 0.0415(8) Uani 1 1 d . . . . .
C25 C 0.4134(2) 0.0228(3) 0.36016(17) 0.0444(8) Uani 1 1 d . . . . .
H25 H 0.356998 0.028856 0.340113 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4823(2) 0.0873(3) 0.34913(18) 0.0456(9) Uani 1 1 d . . . . .
H26 H 0.472858 0.137003 0.321234 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2968(2) -0.1570(3) 0.37415(16) 0.0397(8) Uani 1 1 d . . . . .
H27 H 0.296364 -0.146027 0.335051 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3360(3) -0.1493(3) 0.46348(17) 0.0493(9) Uani 1 1 d . . . . .
H28 H 0.366293 -0.133723 0.498413 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2633(3) -0.2095(3) 0.45432(18) 0.0487(9) Uani 1 1 d . . . . .
H29 H 0.233785 -0.243140 0.482535 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7269(2) 0.0959(2) 0.36010(16) 0.0382(8) Uani 1 1 d . . . . .
C31 C 0.8077(2) 0.1295(3) 0.38394(18) 0.0457(9) Uani 1 1 d . . . . .
H31 H 0.809003 0.186830 0.407118 0.055 Uiso 1 1 calc R U . . .
C32 C 0.8865(2) 0.0816(3) 0.37476(17) 0.0452(9) Uani 1 1 d . . . . .
H32 H 0.941491 0.106632 0.390810 0.054 Uiso 1 1 calc R U . . .
C33 C 0.8849(2) -0.0026(2) 0.34220(16) 0.0374(8) Uani 1 1 d . . . . .
C34 C 0.8050(2) -0.0402(3) 0.31935(17) 0.0458(9) Uani 1 1 d . . . . .
H34 H 0.803725 -0.099324 0.297630 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7274(2) 0.0094(3) 0.32860(18) 0.0466(9) Uani 1 1 d . . . . .
H35 H 0.672499 -0.016399 0.312937 0.056 Uiso 1 1 calc R U . . .
C36 C 0.9837(2) -0.1509(2) 0.34497(17) 0.0424(8) Uani 1 1 d . . . . .
H36 H 0.943668 -0.194956 0.361411 0.051 Uiso 1 1 calc R U . . .
C37 C 1.0394(2) -0.0165(3) 0.30931(16) 0.0416(8) Uani 1 1 d . . . . .
H37 H 1.047384 0.049492 0.296470 0.050 Uiso 1 1 calc R U . . .
C38 C 1.0983(2) -0.0921(3) 0.30860(16) 0.0410(8) Uani 1 1 d . . . . .
H38 H 1.155444 -0.088056 0.294283 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2502(3) 0.6688(3) 0.25127(18) 0.0482(9) Uani 1 1 d . . . . .
C42 C 0.2967(4) 0.7410(4) 0.2147(2) 0.0749(15) Uani 1 1 d . . . . .
O1 O 0.0612(5) 0.6900(7) 0.4323(3) 0.0388(18) Uani 0.692(7) 1 d . . P A 1
F1 F -0.0408(8) 0.7343(10) 0.5550(6) 0.135(5) Uani 0.692(7) 1 d . . P A 1
F2 F -0.0941(3) 0.6557(5) 0.4844(3) 0.107(2) Uani 0.692(7) 1 d . . P A 1
O2 O 0.0597(4) 0.8265(4) 0.4854(3) 0.089(2) Uani 0.692(7) 1 d . . P A 1
F3 F 0.0143(5) 0.5976(5) 0.5287(4) 0.097(2) Uani 0.692(7) 1 d . . P A 1
C39 C 0.0419(4) 0.7403(5) 0.4727(3) 0.0515(16) Uani 0.692(7) 1 d . . P A 1
C40 C -0.0182(7) 0.6853(7) 0.5122(4) 0.064(2) Uani 0.692(7) 1 d . . P A 1
O1A O 0.0760(17) 0.6871(19) 0.4296(12) 0.093(8) Uani 0.308(7) 1 d . U P A 2
F1A F -0.0652(10) 0.7127(19) 0.5426(9) 0.100(8) Uani 0.308(7) 1 d D U P A 2
O2A O -0.0812(7) 0.6847(9) 0.4353(6) 0.075(4) Uani 0.308(7) 1 d D U P A 2
F2A F 0.0654(10) 0.7484(17) 0.5413(6) 0.178(8) Uani 0.308(7) 1 d D U P A 2
F3A F 0.0306(19) 0.6066(17) 0.5435(9) 0.174(11) Uani 0.308(7) 1 d D U P A 2
C39A C 0.0019(10) 0.6863(11) 0.4548(7) 0.075(5) Uani 0.308(7) 1 d D U P A 2
C40A C 0.0061(10) 0.6884(15) 0.5170(8) 0.101(9) Uani 0.308(7) 1 d D U P A 2
O5 O 0.3214(3) 0.1956(3) 0.51138(16) 0.0835(11) Uani 1 1 d . . . . .
N9 N 0.2108(3) 0.0974(3) 0.47394(17) 0.0637(10) Uani 1 1 d . . . . .
C46 C 0.2839(3) 0.1522(4) 0.4715(2) 0.0702(13) Uani 1 1 d . . . . .
H46 H 0.308903 0.158146 0.436361 0.084 Uiso 1 1 calc R U . . .
C47 C 0.1708(4) 0.0522(4) 0.4236(3) 0.0880(17) Uani 1 1 d . . . . .
H47A H 0.110386 0.078215 0.416033 0.132 Uiso 1 1 calc R U . . .
H47B H 0.168264 -0.020100 0.428604 0.132 Uiso 1 1 calc R U . . .
H47C H 0.206696 0.067728 0.392238 0.132 Uiso 1 1 calc R U . . .
C48 C 0.1714(4) 0.0831(6) 0.5247(3) 0.107(2) Uani 1 1 d . . . . .
H48A H 0.179269 0.013737 0.536581 0.161 Uiso 1 1 calc R U . . .
H48B H 0.107630 0.098347 0.519692 0.161 Uiso 1 1 calc R U . . .
H48C H 0.199629 0.127151 0.553175 0.161 Uiso 1 1 calc R U . . .
O6 O 0.7837(4) 0.7090(3) 0.3363(3) 0.1137(16) Uani 1 1 d . . . . .
N10 N 0.6418(4) 0.6621(4) 0.3470(2) 0.0959(16) Uani 1 1 d . . . . .
C43 C 0.7182(5) 0.7055(5) 0.3628(3) 0.0893(18) Uani 1 1 d . . . . .
H43 H 0.722035 0.736883 0.398362 0.107 Uiso 1 1 calc R U . . .
C44 C 0.6316(6) 0.6076(6) 0.2968(3) 0.113(2) Uani 1 1 d . . . . .
H44A H 0.588609 0.641462 0.270768 0.170 Uiso 1 1 calc R U . . .
H44B H 0.609869 0.540662 0.304534 0.170 Uiso 1 1 calc R U . . .
H44C H 0.689125 0.602939 0.280200 0.170 Uiso 1 1 calc R U . . .
C45 C 0.5660(7) 0.6588(10) 0.3816(5) 0.193(6) Uani 1 1 d . . . . .
H45A H 0.580707 0.694757 0.416546 0.290 Uiso 1 1 calc R U . . .
H45B H 0.552108 0.589376 0.390015 0.290 Uiso 1 1 calc R U . . .
H45C H 0.514330 0.689891 0.361632 0.290 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 O3 94.19(11) . . ?
N1 Co1 N4 86.95(12) . 1_455 ?
N1 Co1 N6 86.21(12) . 1_565 ?
O3 Co1 N6 84.49(11) . 1_565 ?
N4 Co1 O3 93.44(12) 1_455 . ?
N4 Co1 N6 172.69(11) 1_455 1_565 ?
N8 Co1 N1 176.34(13) 1_465 . ?
N8 Co1 O3 87.55(11) 1_465 . ?
N8 Co1 N4 96.17(12) 1_465 1_455 ?
N8 Co1 N6 90.75(11) 1_465 1_565 ?
O1 Co1 N1 87.4(3) . . ?
O1 Co1 O3 178.0(3) . . ?
O1 Co1 N4 87.9(3) . 1_455 ?
O1 Co1 N6 94.3(3) . 1_565 ?
O1 Co1 N8 90.8(3) . 1_465 ?
O1A Co1 N1 83.6(8) . . ?
O1A Co1 O3 175.5(8) . . ?
O1A Co1 N8 94.5(8) . 1_465 ?
N1 C1 H1 124.2 . . ?
N1 C1 N2 111.6(3) . . ?
N2 C1 H1 124.2 . . ?
C1 N1 Co1 125.1(3) . . ?
C1 N1 C2 105.6(3) . . ?
C2 N1 Co1 129.2(2) . . ?
N1 C2 H2 125.0 . . ?
C3 C2 N1 109.9(3) . . ?
C3 C2 H2 125.0 . . ?
C1 N2 C3 106.6(3) . . ?
C1 N2 C4 125.7(3) . . ?
C3 N2 C4 127.6(3) . . ?
C17 N3 C14 127.2(3) . . ?
C17 N3 C19 106.6(3) . . ?
C19 N3 C14 125.8(3) . . ?
C41 O3 Co1 151.2(3) . . ?
C2 C3 N2 106.2(4) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C5 C4 N2 119.5(3) . . ?
C5 C4 C9 120.8(3) . . ?
C9 C4 N2 119.7(4) . . ?
C17 N4 Co1 128.9(3) . 1_655 ?
C17 N4 C18 105.4(3) . . ?
C18 N4 Co1 122.2(3) . 1_655 ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C27 N5 C24 125.7(3) . . ?
C27 N5 C28 107.6(3) . . ?
C28 N5 C24 126.6(3) . . ?
C27 N6 Co1 128.4(3) . 1_545 ?
C27 N6 C29 106.0(3) . . ?
C29 N6 Co1 125.5(2) . 1_545 ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C36 N7 C33 126.3(3) . . ?
C36 N7 C37 106.8(3) . . ?
C37 N7 C33 126.9(3) . . ?
C6 C7 C10 119.9(3) . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 C10 122.3(3) . . ?
C36 N8 Co1 125.1(2) . 1_645 ?
C36 N8 C38 105.9(3) . . ?
C38 N8 Co1 127.1(2) . 1_645 ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 118.7(4) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C7 C10 C11 114.2(3) . . ?
C20 C10 C7 123.1(3) . . ?
C20 C10 C11 122.7(3) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 C16 119.4(3) . . ?
C16 C11 C10 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 N3 120.7(4) . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 N3 119.2(4) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.2(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N3 C17 H17 124.0 . . ?
N4 C17 N3 112.1(3) . . ?
N4 C17 H17 124.0 . . ?
N4 C18 H18 125.0 . . ?
C19 C18 N4 110.0(4) . . ?
C19 C18 H18 125.0 . . ?
N3 C19 H19 127.1 . . ?
C18 C19 N3 105.9(4) . . ?
C18 C19 H19 127.1 . . ?
C10 C20 C21 123.4(3) . . ?
C10 C20 C30 122.1(3) . . ?
C21 C20 C30 114.5(3) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 C26 118.4(3) . . ?
C26 C21 C20 121.9(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 N5 119.6(3) . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 N5 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
N5 C27 H27 124.6 . . ?
N6 C27 N5 110.8(3) . . ?
N6 C27 H27 124.6 . . ?
N5 C28 H28 127.1 . . ?
N5 C28 C29 105.9(3) . . ?
C29 C28 H28 127.1 . . ?
N6 C29 C28 109.7(3) . . ?
N6 C29 H29 125.2 . . ?
C28 C29 H29 125.2 . . ?
C31 C30 C20 122.9(3) . . ?
C31 C30 C35 117.5(3) . . ?
C35 C30 C20 119.6(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(3) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 N7 120.8(3) . . ?
C32 C33 C34 120.6(3) . . ?
C34 C33 N7 118.6(3) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.6 . . ?
C30 C35 H35 119.0 . . ?
C34 C35 C30 122.1(3) . . ?
C34 C35 H35 119.0 . . ?
N7 C36 H36 124.4 . . ?
N8 C36 N7 111.3(3) . . ?
N8 C36 H36 124.4 . . ?
N7 C37 H37 127.1 . . ?
C38 C37 N7 105.9(3) . . ?
C38 C37 H37 127.1 . . ?
N8 C38 H38 124.9 . . ?
C37 C38 N8 110.1(3) . . ?
C37 C38 H38 124.9 . . ?
O3 C41 O4 130.8(4) . . ?
O3 C41 C42 115.4(3) . . ?
O4 C41 C42 113.8(4) . . ?
F4 C42 F6 101.9(5) . . ?
F4 C42 C41 116.6(4) . . ?
F5 C42 F4 110.8(5) . . ?
F5 C42 F6 99.4(7) . . ?
F5 C42 C41 116.1(5) . . ?
F6 C42 C41 109.5(5) . . ?
C39 O1 Co1 142.1(7) . . ?
O1 C39 C40 113.6(7) . . ?
O2 C39 O1 131.0(7) . . ?
O2 C39 C40 115.4(7) . . ?
F1 C40 F2 106.6(9) . . ?
F1 C40 F3 109.2(10) . . ?
F1 C40 C39 116.3(9) . . ?
F2 C40 C39 110.5(7) . . ?
F3 C40 F2 99.7(8) . . ?
F3 C40 C39 113.0(7) . . ?
C39A O1A Co1 148(2) . . ?
O1A C39A O2A 131.5(19) . . ?
O1A C39A C40A 119.0(16) . . ?
O2A C39A C40A 109.4(14) . . ?
F1A C40A C39A 119.6(15) . . ?
F2A C40A F1A 101.1(13) . . ?
F2A C40A F3A 98.1(13) . . ?
F2A C40A C39A 115.9(14) . . ?
F3A C40A F1A 101.2(19) . . ?
F3A C40A C39A 117.5(15) . . ?
C46 N9 C47 119.6(5) . . ?
C46 N9 C48 121.0(5) . . ?
C48 N9 C47 119.3(5) . . ?
O5 C46 N9 124.5(5) . . ?
O5 C46 H46 117.7 . . ?
N9 C46 H46 117.7 . . ?
N9 C47 H47A 109.5 . . ?
N9 C47 H47B 109.5 . . ?
N9 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N9 C48 H48A 109.5 . . ?
N9 C48 H48B 109.5 . . ?
N9 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 N10 C44 121.2(6) . . ?
C43 N10 C45 123.3(6) . . ?
C44 N10 C45 115.3(6) . . ?
O6 C43 N10 126.1(7) . . ?
O6 C43 H43 116.9 . . ?
N10 C43 H43 116.9 . . ?
N10 C44 H44A 109.5 . . ?
N10 C44 H44B 109.5 . . ?
N10 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N10 C45 H45A 109.5 . . ?
N10 C45 H45B 109.5 . . ?
N10 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.127(3) . ?
Co1 O3 2.146(3) . ?
Co1 N4 2.140(3) 1_455 ?
Co1 N6 2.156(3) 1_565 ?
Co1 N8 2.125(3) 1_465 ?
Co1 O1 2.120(5) . ?
Co1 O1A 1.94(3) . ?
C1 H1 0.9500 . ?
C1 N1 1.315(4) . ?
C1 N2 1.346(5) . ?
N1 C2 1.360(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(6) . ?
N2 C3 1.368(5) . ?
N2 C4 1.429(4) . ?
N3 C14 1.435(4) . ?
N3 C17 1.342(5) . ?
N3 C19 1.391(5) . ?
O3 C41 1.209(5) . ?
C3 H3 0.9500 . ?
O4 C41 1.251(5) . ?
C4 C5 1.370(6) . ?
C4 C9 1.380(6) . ?
F4 C42 1.299(6) . ?
N4 C17 1.312(5) . ?
N4 C18 1.382(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
F5 C42 1.240(7) . ?
N5 C24 1.434(4) . ?
N5 C27 1.352(5) . ?
N5 C28 1.360(5) . ?
N6 C27 1.319(5) . ?
N6 C29 1.365(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(5) . ?
F6 C42 1.333(9) . ?
N7 C33 1.434(4) . ?
N7 C36 1.352(4) . ?
N7 C37 1.377(4) . ?
C7 C8 1.381(6) . ?
C7 C10 1.496(4) . ?
N8 C36 1.309(4) . ?
N8 C38 1.368(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.501(5) . ?
C10 C20 1.345(5) . ?
C11 C12 1.385(6) . ?
C11 C16 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C14 C15 1.383(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.348(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.494(5) . ?
C20 C30 1.498(4) . ?
C21 C22 1.388(5) . ?
C21 C26 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.367(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(5) . ?
C30 C35 1.388(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(5) . ?
C33 C34 1.382(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.349(5) . ?
C38 H38 0.9500 . ?
C41 C42 1.513(6) . ?
O1 C39 1.233(11) . ?
F1 C40 1.286(13) . ?
F2 C40 1.344(13) . ?
O2 C39 1.223(8) . ?
F3 C40 1.326(10) . ?
C39 C40 1.544(10) . ?
O1A C39A 1.30(3) . ?
F1A C40A 1.313(13) . ?
O2A C39A 1.305(14) . ?
F2A C40A 1.310(13) . ?
F3A C40A 1.310(13) . ?
C39A C40A 1.493(17) . ?
O5 C46 1.225(6) . ?
N9 C46 1.329(6) . ?
N9 C47 1.446(7) . ?
N9 C48 1.405(7) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O6 C43 1.211(8) . ?
N10 C43 1.321(8) . ?
N10 C44 1.411(8) . ?
N10 C45 1.458(10) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 N1 C2 C3 176.1(4) . . . . ?
Co1 O3 C41 O4 9.3(10) . . . . ?
Co1 O3 C41 C42 -170.8(5) . . . . ?
Co1 N4 C17 N3 -160.7(3) 1_655 . . . ?
Co1 N4 C18 C19 160.7(3) 1_655 . . . ?
Co1 N6 C27 N5 -176.4(2) 1_545 . . . ?
Co1 N6 C29 C28 176.2(3) 1_545 . . . ?
Co1 N8 C36 N7 164.3(3) 1_645 . . . ?
Co1 N8 C38 C37 -163.6(3) 1_645 . . . ?
Co1 O1 C39 O2 3.4(17) . . . . ?
Co1 O1 C39 C40 -179.5(9) . . . . ?
Co1 O1A C39A O2A 6(5) . . . . ?
Co1 O1A C39A C40A -173(3) . . . . ?
C1 N1 C2 C3 -0.4(6) . . . . ?
C1 N2 C3 C2 -0.8(6) . . . . ?
C1 N2 C4 C5 -27.2(6) . . . . ?
C1 N2 C4 C9 152.0(4) . . . . ?
N1 C1 N2 C3 0.6(5) . . . . ?
N1 C1 N2 C4 179.2(4) . . . . ?
N1 C2 C3 N2 0.8(7) . . . . ?
N2 C1 N1 Co1 -176.9(3) . . . . ?
N2 C1 N1 C2 -0.1(5) . . . . ?
N2 C4 C5 C6 178.8(4) . . . . ?
N2 C4 C9 C8 179.2(4) . . . . ?
N3 C14 C15 C16 176.3(3) . . . . ?
O3 C41 C42 F4 0.7(8) . . . . ?
O3 C41 C42 F5 134.2(7) . . . . ?
O3 C41 C42 F6 -114.3(6) . . . . ?
C3 N2 C4 C5 151.1(5) . . . . ?
C3 N2 C4 C9 -29.6(7) . . . . ?
O4 C41 C42 F4 -179.4(5) . . . . ?
O4 C41 C42 F5 -45.9(8) . . . . ?
O4 C41 C42 F6 65.6(7) . . . . ?
C4 N2 C3 C2 -179.4(4) . . . . ?
C4 C5 C6 C7 2.3(6) . . . . ?
N4 C18 C19 N3 1.5(6) . . . . ?
C5 C4 C9 C8 -1.6(7) . . . . ?
C5 C6 C7 C8 -2.1(6) . . . . ?
C5 C6 C7 C10 179.6(4) . . . . ?
N5 C24 C25 C26 179.5(3) . . . . ?
N5 C28 C29 N6 0.4(5) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C6 C7 C10 C11 59.9(5) . . . . ?
C6 C7 C10 C20 -120.5(4) . . . . ?
N7 C33 C34 C35 180.0(3) . . . . ?
N7 C37 C38 N8 -1.0(4) . . . . ?
C7 C8 C9 C4 1.8(8) . . . . ?
C7 C10 C11 C12 56.2(5) . . . . ?
C7 C10 C11 C16 -126.4(4) . . . . ?
C7 C10 C20 C21 5.3(6) . . . . ?
C7 C10 C20 C30 -176.3(4) . . . . ?
C8 C7 C10 C11 -118.3(4) . . . . ?
C8 C7 C10 C20 61.3(6) . . . . ?
C9 C4 C5 C6 -0.4(6) . . . . ?
C10 C7 C8 C9 178.2(4) . . . . ?
C10 C11 C12 C13 173.3(4) . . . . ?
C10 C11 C16 C15 -173.4(3) . . . . ?
C10 C20 C21 C22 -134.4(4) . . . . ?
C10 C20 C21 C26 47.6(6) . . . . ?
C10 C20 C30 C31 44.4(6) . . . . ?
C10 C20 C30 C35 -136.7(4) . . . . ?
C11 C10 C20 C21 -175.1(4) . . . . ?
C11 C10 C20 C30 3.3(6) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C11 C16 C15 4.0(6) . . . . ?
C12 C13 C14 N3 -176.3(4) . . . . ?
C12 C13 C14 C15 2.3(6) . . . . ?
C13 C14 C15 C16 -2.4(6) . . . . ?
C14 N3 C17 N4 176.1(4) . . . . ?
C14 N3 C19 C18 -176.0(4) . . . . ?
C14 C15 C16 C11 -0.8(6) . . . . ?
C16 C11 C12 C13 -4.1(6) . . . . ?
C17 N3 C14 C13 -20.5(6) . . . . ?
C17 N3 C14 C15 160.9(4) . . . . ?
C17 N3 C19 C18 -2.6(5) . . . . ?
C17 N4 C18 C19 0.2(6) . . . . ?
C18 N4 C17 N3 -1.9(5) . . . . ?
C19 N3 C14 C13 151.5(4) . . . . ?
C19 N3 C14 C15 -27.1(6) . . . . ?
C19 N3 C17 N4 2.9(5) . . . . ?
C20 C10 C11 C12 -123.4(4) . . . . ?
C20 C10 C11 C16 54.0(5) . . . . ?
C20 C21 C22 C23 179.9(3) . . . . ?
C20 C21 C26 C25 180.0(4) . . . . ?
C20 C30 C31 C32 -178.2(4) . . . . ?
C20 C30 C35 C34 178.9(4) . . . . ?
C21 C20 C30 C31 -137.0(4) . . . . ?
C21 C20 C30 C35 41.8(5) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C21 C26 C25 2.0(6) . . . . ?
C22 C23 C24 N5 -179.5(3) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C24 N5 C27 N6 -179.7(3) . . . . ?
C24 N5 C28 C29 179.6(3) . . . . ?
C24 C25 C26 C21 -0.5(6) . . . . ?
C26 C21 C22 C23 -2.1(6) . . . . ?
C27 N5 C24 C23 -139.7(4) . . . . ?
C27 N5 C24 C25 39.9(5) . . . . ?
C27 N5 C28 C29 -0.4(4) . . . . ?
C27 N6 C29 C28 -0.2(4) . . . . ?
C28 N5 C24 C23 40.3(5) . . . . ?
C28 N5 C24 C25 -140.1(4) . . . . ?
C28 N5 C27 N6 0.3(4) . . . . ?
C29 N6 C27 N5 0.0(4) . . . . ?
C30 C20 C21 C22 47.0(5) . . . . ?
C30 C20 C21 C26 -130.9(4) . . . . ?
C30 C31 C32 C33 -1.4(6) . . . . ?
C31 C30 C35 C34 -2.2(6) . . . . ?
C31 C32 C33 N7 -179.3(3) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C32 C33 C34 C35 1.6(6) . . . . ?
C33 N7 C36 N8 -179.1(3) . . . . ?
C33 N7 C37 C38 179.9(3) . . . . ?
C33 C34 C35 C30 0.0(6) . . . . ?
C35 C30 C31 C32 2.9(6) . . . . ?
C36 N7 C33 C32 121.6(4) . . . . ?
C36 N7 C33 C34 -56.8(5) . . . . ?
C36 N7 C37 C38 0.5(4) . . . . ?
C36 N8 C38 C37 1.2(4) . . . . ?
C37 N7 C33 C32 -57.6(5) . . . . ?
C37 N7 C33 C34 124.0(4) . . . . ?
C37 N7 C36 N8 0.2(5) . . . . ?
C38 N8 C36 N7 -0.8(4) . . . . ?
O1 C39 C40 F1 -179.7(11) . . . . ?
O1 C39 C40 F2 -57.9(10) . . . . ?
O1 C39 C40 F3 52.8(12) . . . . ?
O2 C39 C40 F1 -2.1(14) . . . . ?
O2 C39 C40 F2 119.7(8) . . . . ?
O2 C39 C40 F3 -129.6(9) . . . . ?
O1A C39A C40A F1A 163(2) . . . . ?
O1A C39A C40A F2A 41(2) . . . . ?
O1A C39A C40A F3A -74(3) . . . . ?
O2A C39A C40A F1A -17(2) . . . . ?
O2A C39A C40A F2A -138.0(16) . . . . ?
O2A C39A C40A F3A 106.5(18) . . . . ?
C47 N9 C46 O5 178.1(5) . . . . ?
C48 N9 C46 O5 -1.7(8) . . . . ?
C44 N10 C43 O6 4.5(12) . . . . ?
C45 N10 C43 O6 178.6(9) . . . . ?
