#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:12:55 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716262.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_7716262
loop_
_publ_author_name
'Saha, Sayan'
'Akhtar, Sohel'
'Pramanik, Subhendu'
'Bala, Sukhen'
'Mondal, Raju'
_publ_section_title
;
 Utilization of a trinuclear Cu-pyrazolate inorganic motif to build
 multifunctional MOFs.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11021
_journal_page_last               11037
_journal_paper_doi               10.1039/d4dt00986j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H21 Cu3 F6 N7 O5.5, 0.45(C2 H4 O2)'
_chemical_formula_sum            'C28.9 H22.8 Cu3 F6 N7 O6.4'
_chemical_formula_weight         875.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                114.378(4)
_cell_angle_beta                 92.674(4)
_cell_angle_gamma                107.127(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4907(10)
_cell_length_b                   13.7197(14)
_cell_length_c                   16.1356(17)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.29
_cell_volume                     1794.4(3)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.289
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
; SADABS-2016/2 (Bruker, 2016) was used for absorption correction. wR2(int) 
  was 0.0892 before and 0.0701 after correction. The Ratio of minimum to maximum 
  transmission is 0.8146. The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       wedge
_exptl_crystal_F_000             875
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0486
_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)+6.5259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4811
_reflns_number_total             6317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00986j2.cif
_cod_data_source_block           19rmd001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716260--7716264.cif.
;
_cod_original_formula_sum        'C28.90 H22.80 Cu3 F6 N7 O6.40'
_cod_database_code               7716262
_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   0.806
_shelx_estimated_absorpt_t_min   0.631
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{N7, O8}
3. Restrained distances
 O1-H1
 0.85 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N7) = Uanis(O8)
5. Rigid body (RIGU) restrains
 N7, N8, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N7(0.5) N8(0.5) H8A(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5)
 C32(0.5) H32(0.5) O8(0.25) O9(0.25) H9A(0.25) C33(0.25) C34(0.25) H34A(0.25)
 H34B(0.25) H34C(0.25) O6(0.45) O7(0.45) H7A(0.45) C27(0.45) C29(0.45)
 H29A(0.45) H29B(0.45) H29C(0.45)
7.a Riding coordinates:
 O9(H9A), O7(H7A)
7.b Me refined with riding coordinates:
 C34(H34A,H34B,H34C), C29(H29A,H29B,H29C)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26),
  N8(H8A), C30(H30), C31(H31), C32(H32)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25049(7) 0.59808(5) 1.07421(4) 0.02176(16) Uani 1 1 d . . . . .
Cu2 Cu 0.31965(7) 0.41875(5) 0.87601(4) 0.02801(18) Uani 1 1 d . . . . .
Cu3 Cu 0.03990(7) 0.31666(5) 0.97218(5) 0.03030(19) Uani 1 1 d . . . . .
F1 F 0.4643(5) 0.3784(3) 0.3529(3) 0.0620(11) Uani 1 1 d . . . . .
F2 F 0.6886(5) 0.4925(3) 0.4264(3) 0.0681(13) Uani 1 1 d . . . . .
F3 F 0.6481(5) 0.3875(3) 0.2795(3) 0.0796(15) Uani 1 1 d . . . . .
F4 F 0.9031(4) 0.4045(3) 0.4086(3) 0.0671(12) Uani 1 1 d . . . . .
F5 F 0.8110(5) 0.2591(4) 0.2763(3) 0.0772(14) Uani 1 1 d . . . . .
F6 F 0.8449(4) 0.2360(3) 0.3984(3) 0.0600(11) Uani 1 1 d . . . . .
O1 O 0.2352(4) 0.4386(3) 0.9905(2) 0.0227(8) Uani 1 1 d D . . . .
H1 H 0.293(5) 0.429(5) 1.026(3) 0.039(18) Uiso 1 1 d D . . . .
O2 O 0.3843(4) 0.3922(3) 0.7581(3) 0.0423(10) Uani 1 1 d . . . . .
O3 O 0.6217(5) 0.4258(4) 0.8141(3) 0.0553(13) Uani 1 1 d . . . . .
O4 O 0.1587(4) -0.1916(3) 0.0626(2) 0.0335(9) Uani 1 1 d . . . . .
O5 O 0.2657(4) -0.2442(3) 0.1556(2) 0.0309(9) Uani 1 1 d . . . . .
N1 N 0.4217(5) 0.6520(3) 1.0222(3) 0.0293(10) Uani 1 1 d . . . . .
N2 N 0.4378(5) 0.5808(4) 0.9369(3) 0.0271(10) Uani 1 1 d . . . . .
N3 N 0.2109(5) 0.2569(4) 0.8269(3) 0.0351(11) Uani 1 1 d . . . . .
N4 N 0.1016(5) 0.2158(4) 0.8676(3) 0.0372(12) Uani 1 1 d . . . . .
N5 N -0.0156(5) 0.4264(3) 1.0744(3) 0.0243(9) Uani 1 1 d . . . . .
N6 N 0.0668(5) 0.5401(3) 1.1133(3) 0.0211(9) Uani 1 1 d . . . . .
C1 C 0.5156(6) 0.7570(5) 1.0458(4) 0.0318(13) Uani 1 1 d . . . . .
H1A H 0.526663 0.821870 1.102427 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5945(7) 0.7581(5) 0.9764(4) 0.0402(15) Uani 1 1 d . . . . .
H2 H 0.668604 0.821297 0.975173 0.048 Uiso 1 1 calc R . . . .
C3 C 0.5405(6) 0.6456(5) 0.9085(4) 0.0348(13) Uani 1 1 d . . . . .
H3 H 0.571577 0.618280 0.850561 0.042 Uiso 1 1 calc R . . . .
C4 C 0.2300(7) 0.1672(5) 0.7583(4) 0.0487(17) Uani 1 1 d . . . . .
H4 H 0.298637 0.172058 0.717942 0.058 Uiso 1 1 calc R . . . .
C5 C 0.1362(8) 0.0673(5) 0.7548(5) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.128115 -0.008338 0.713876 0.072 Uiso 1 1 calc R . . . .
C6 C 0.0568(7) 0.1016(5) 0.8235(5) 0.0524(18) Uani 1 1 d . . . . .
H6 H -0.019220 0.051534 0.838007 0.063 Uiso 1 1 calc R . . . .
C7 C -0.1165(6) 0.4105(4) 1.1269(4) 0.0318(13) Uani 1 1 d . . . . .
H7 H -0.187667 0.338866 1.115388 0.038 Uiso 1 1 calc R . . . .
C8 C -0.1019(6) 0.5137(4) 1.2003(3) 0.0275(12) Uani 1 1 d . . . . .
H8 H -0.159053 0.527304 1.248056 0.033 Uiso 1 1 calc R . . . .
C9 C 0.0147(6) 0.5926(4) 1.1885(3) 0.0241(11) Uani 1 1 d . . . . .
H9 H 0.052037 0.672305 1.228094 0.029 Uiso 1 1 calc R . . . .
C10 C 0.5187(6) 0.3971(5) 0.7500(4) 0.0320(13) Uani 1 1 d . . . . .
C11 C 0.5514(6) 0.3686(4) 0.6544(3) 0.0267(12) Uani 1 1 d . . . . .
C12 C 0.4359(6) 0.3147(4) 0.5774(4) 0.0304(12) Uani 1 1 d . . . . .
H12 H 0.334256 0.294730 0.584863 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4680(6) 0.2902(4) 0.4906(4) 0.0298(12) Uani 1 1 d . . . . .
H13 H 0.387867 0.252166 0.438476 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6146(6) 0.3199(4) 0.4773(3) 0.0259(11) Uani 1 1 d . . . . .
C15 C 0.7306(6) 0.3753(5) 0.5543(4) 0.0326(13) Uani 1 1 d . . . . .
H15 H 0.832084 0.398280 0.547065 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6977(6) 0.3969(5) 0.6412(4) 0.0324(13) Uani 1 1 d . . . . .
H16 H 0.777683 0.432105 0.693084 0.039 Uiso 1 1 calc R . . . .
C17 C 0.6385(6) 0.2951(4) 0.3779(4) 0.0337(13) Uani 1 1 d . . . . .
C18 C 0.6076(10) 0.3886(5) 0.3586(4) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.8007(8) 0.2996(6) 0.3659(4) 0.0514(18) Uani 1 1 d . . . . .
C20 C 0.2508(6) -0.1707(4) 0.1318(4) 0.0290(12) Uani 1 1 d . . . . .
C21 C 0.3513(6) -0.0502(4) 0.1918(3) 0.0280(12) Uani 1 1 d . . . . .
C22 C 0.4369(6) -0.0239(4) 0.2747(4) 0.0332(13) Uani 1 1 d . . . . .
H22 H 0.434682 -0.082898 0.291570 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5254(6) 0.0868(4) 0.3331(4) 0.0328(13) Uani 1 1 d . . . . .
H23 H 0.581457 0.103527 0.390629 0.039 Uiso 1 1 calc R . . . .
C24 C 0.5339(6) 0.1743(4) 0.3092(4) 0.0290(12) Uani 1 1 d . . . . .
C25 C 0.4528(7) 0.1468(5) 0.2244(4) 0.0395(15) Uani 1 1 d . . . . .
H25 H 0.460860 0.204694 0.205121 0.047 Uiso 1 1 calc R . . . .
C26 C 0.3601(7) 0.0361(5) 0.1673(4) 0.0351(13) Uani 1 1 d . . . . .
H26 H 0.301693 0.019417 0.110593 0.042 Uiso 1 1 calc R . . . .
N7 N 0.0993(8) 0.2606(6) 1.0891(5) 0.0574(18) Uani 0.5 1 d . U P A 1
N8 N 0.1546(13) 0.3410(10) 1.1716(8) 0.057(3) Uani 0.5 1 d . U P A 1
H8A H 0.192987 0.413817 1.185587 0.069 Uiso 0.5 1 calc R . P A 1
C30 C 0.036(2) 0.1611(17) 1.0958(15) 0.066(4) Uani 0.5 1 d . U P A 1
H30 H -0.021659 0.088663 1.046834 0.080 Uiso 0.5 1 calc R . P A 1
C31 C 0.074(3) 0.1878(19) 1.1890(18) 0.074(5) Uani 0.5 1 d . U P A 1
H31 H 0.052323 0.136304 1.215685 0.089 Uiso 0.5 1 calc R . P A 1
C32 C 0.1459(19) 0.2994(16) 1.2329(13) 0.067(4) Uani 0.5 1 d . U P A 1
H32 H 0.184821 0.342451 1.297649 0.081 Uiso 0.5 1 calc R . P A 1
O8 O 0.0993(8) 0.2606(6) 1.0891(5) 0.0574(18) Uani 0.25 1 d . . P A 2
O9 O -0.092(3) 0.126(2) 1.0949(17) 0.085(7) Uiso 0.25 1 d . . P A 2
H9A H -0.147325 0.141347 1.131996 0.127 Uiso 0.25 1 d R . P A 2
C33 C 0.049(3) 0.208(3) 1.133(2) 0.038(8) Uiso 0.25 1 d . . P A 2
C34 C 0.122(6) 0.225(4) 1.224(3) 0.076(17) Uiso 0.25 1 d . . P A 2
H34A H 0.056204 0.171244 1.242462 0.115 Uiso 0.25 1 calc R . P A 2
H34B H 0.218148 0.213059 1.218456 0.115 Uiso 0.25 1 calc R . P A 2
H34C H 0.138637 0.303430 1.270372 0.115 Uiso 0.25 1 calc R . P A 2
O6 O 0.679(3) -0.0262(15) 0.4746(12) 0.140(8) Uani 0.45 1 d . . P B 1
O7 O 0.655(3) 0.1321(18) 0.5720(11) 0.187(11) Uani 0.45 1 d . . P B 1
H7A H 0.566907 0.090948 0.551635 0.280 Uiso 0.45 1 d R . P B 1
C27 C 0.744(5) 0.069(3) 0.5316(19) 0.123(12) Uani 0.45 1 d . . P B 1
C29 C 0.911(4) 0.127(3) 0.5634(19) 0.154(14) Uani 0.45 1 d . . P B 1
H29A H 0.933179 0.205215 0.610930 0.232 Uiso 0.45 1 calc R . P B 1
H29B H 0.950819 0.085057 0.589351 0.232 Uiso 0.45 1 calc R . P B 1
H29C H 0.956980 0.127597 0.510533 0.232 Uiso 0.45 1 calc R . P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0520
0.00 1.00 -1.00 0.0610
1.00 -1.00 1.00 0.1110
1.00 2.00 2.00 0.0720
0.00 0.00 1.00 0.0670
0.00 0.00 -1.00 0.1440
1.00 -1.00 0.00 0.0920
-2.00 1.00 0.00 0.1070
1.00 -2.00 0.00 0.0710
2.00 -1.00 -2.00 0.0930
-2.00 1.00 -1.00 0.1090
-2.00 -2.00 1.00 0.1180
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 Cu1 O3 84.93(15) . 2_667 ?
O5 Cu1 O1 179.35(15) 1_566 . ?
O5 Cu1 O3 95.63(16) 1_566 2_667 ?
N1 Cu1 O1 88.40(15) . . ?
N1 Cu1 O3 98.21(18) . 2_667 ?
N1 Cu1 O5 91.18(16) . 1_566 ?
N6 Cu1 O1 89.94(15) . . ?
N6 Cu1 O3 87.60(17) . 2_667 ?
N6 Cu1 O5 90.43(15) . 1_566 ?
N6 Cu1 N1 173.79(18) . . ?
O2 Cu2 O1 175.02(16) . . ?
N2 Cu2 O1 88.69(15) . . ?
N2 Cu2 O2 94.63(17) . . ?
N3 Cu2 O1 87.64(16) . . ?
N3 Cu2 O2 89.35(18) . . ?
N3 Cu2 N2 174.0(2) . . ?
O1 Cu3 N7 101.0(2) . . ?
O1 Cu3 O8 101.0(2) . . ?
O4 Cu3 O1 172.88(15) 2_556 . ?
O4 Cu3 N7 85.3(2) 2_556 . ?
O4 Cu3 O8 85.3(2) 2_556 . ?
N4 Cu3 O1 86.89(16) . . ?
N4 Cu3 O4 88.59(17) . 2_556 ?
N4 Cu3 N5 175.85(19) . . ?
N4 Cu3 N7 101.0(2) . . ?
N4 Cu3 O8 101.0(2) . . ?
N5 Cu3 O1 89.86(15) . . ?
N5 Cu3 O4 94.40(16) . 2_556 ?
N5 Cu3 N7 82.1(2) . . ?
N5 Cu3 O8 82.1(2) . . ?
Cu1 O1 Cu3 115.77(16) . . ?
Cu2 O1 Cu1 115.19(17) . . ?
Cu2 O1 Cu3 115.03(16) . . ?
C10 O2 Cu2 121.1(4) . . ?
C10 O3 Cu1 154.7(5) . 2_667 ?
C20 O4 Cu3 118.0(3) . 2_556 ?
C20 O5 Cu1 127.6(3) . 1_544 ?
N2 N1 Cu1 119.3(3) . . ?
C1 N1 Cu1 130.7(4) . . ?
C1 N1 N2 108.5(4) . . ?
N1 N2 Cu2 121.8(3) . . ?
C3 N2 Cu2 131.1(3) . . ?
C3 N2 N1 107.0(4) . . ?
N4 N3 Cu2 121.2(3) . . ?
C4 N3 Cu2 131.0(4) . . ?
C4 N3 N4 107.5(5) . . ?
N3 N4 Cu3 121.6(3) . . ?
C6 N4 Cu3 131.0(4) . . ?
C6 N4 N3 107.5(5) . . ?
N6 N5 Cu3 121.2(3) . . ?
C7 N5 Cu3 130.3(3) . . ?
C7 N5 N6 107.9(4) . . ?
N5 N6 Cu1 121.7(3) . . ?
C9 N6 Cu1 129.1(3) . . ?
C9 N6 N5 108.0(4) . . ?
N1 C1 C2 110.3(5) . . ?
C1 C2 C3 104.1(5) . . ?
N2 C3 C2 110.1(5) . . ?
N3 C4 C5 110.3(6) . . ?
C6 C5 C4 104.4(5) . . ?
N4 C6 C5 110.4(6) . . ?
N5 C7 C8 109.9(4) . . ?
C7 C8 C9 104.4(4) . . ?
N6 C9 C8 109.8(4) . . ?
O2 C10 C11 115.7(5) . . ?
O3 C10 O2 125.4(5) . . ?
O3 C10 C11 119.0(5) . . ?
C12 C11 C10 121.1(5) . . ?
C16 C11 C10 120.5(5) . . ?
C16 C11 C12 118.4(5) . . ?
C13 C12 C11 120.3(5) . . ?
C12 C13 C14 121.4(5) . . ?
C13 C14 C15 118.6(5) . . ?
C13 C14 C17 117.3(5) . . ?
C15 C14 C17 123.9(5) . . ?
C16 C15 C14 119.7(5) . . ?
C15 C16 C11 121.6(5) . . ?
C14 C17 C19 112.7(5) . . ?
C14 C17 C24 110.0(4) . . ?
C18 C17 C14 106.5(4) . . ?
C18 C17 C19 108.6(5) . . ?
C18 C17 C24 112.7(5) . . ?
C24 C17 C19 106.6(4) . . ?
F1 C18 F2 108.1(6) . . ?
F1 C18 F3 107.9(6) . . ?
F1 C18 C17 112.0(5) . . ?
F2 C18 F3 105.9(5) . . ?
F2 C18 C17 110.5(6) . . ?
F3 C18 C17 112.1(6) . . ?
F4 C19 F5 106.4(5) . . ?
F4 C19 C17 113.9(6) . . ?
F5 C19 C17 111.0(6) . . ?
F6 C19 F4 106.8(6) . . ?
F6 C19 F5 106.7(6) . . ?
F6 C19 C17 111.7(5) . . ?
O4 C20 C21 119.1(5) . . ?
O5 C20 O4 124.9(5) . . ?
O5 C20 C21 116.0(5) . . ?
C22 C21 C20 119.5(5) . . ?
C26 C21 C20 121.9(5) . . ?
C26 C21 C22 118.6(5) . . ?
C23 C22 C21 120.8(5) . . ?
C22 C23 C24 120.9(5) . . ?
C23 C24 C17 117.3(5) . . ?
C25 C24 C17 124.5(5) . . ?
C25 C24 C23 118.1(5) . . ?
C26 C25 C24 120.7(5) . . ?
C21 C26 C25 120.8(5) . . ?
N8 N7 Cu3 116.4(7) . . ?
N8 N7 C30 107.7(13) . . ?
C30 N7 Cu3 130.6(11) . . ?
N7 N8 C32 110.8(13) . . ?
N7 C30 C31 106.0(18) . . ?
C32 C31 C30 106.4(18) . . ?
C31 C32 N8 108.7(17) . . ?
C33 O8 Cu3 145.9(15) . . ?
O8 C33 O9 116(3) . . ?
O8 C33 C34 127(3) . . ?
O9 C33 C34 117(3) . . ?
O6 C27 O7 116(4) . . ?
O6 C27 C29 127(3) . . ?
O7 C27 C29 117(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.997(3) . ?
Cu1 O3 2.312(4) 2_667 ?
Cu1 O5 1.970(3) 1_566 ?
Cu1 N1 1.955(4) . ?
Cu1 N6 1.942(4) . ?
Cu2 O1 1.995(3) . ?
Cu2 O2 1.949(4) . ?
Cu2 N2 1.947(4) . ?
Cu2 N3 1.935(5) . ?
Cu3 O1 2.009(3) . ?
Cu3 O4 2.003(4) 2_556 ?
Cu3 N4 1.936(4) . ?
Cu3 N5 1.940(4) . ?
Cu3 N7 2.413(7) . ?
Cu3 O8 2.413(7) . ?
F1 C18 1.320(9) . ?
F2 C18 1.345(7) . ?
F3 C18 1.346(7) . ?
F4 C19 1.336(7) . ?
F5 C19 1.338(7) . ?
F6 C19 1.336(8) . ?
O2 C10 1.273(6) . ?
O3 C10 1.233(7) . ?
O4 C20 1.261(7) . ?
O5 C20 1.257(6) . ?
N1 N2 1.367(6) . ?
N1 C1 1.332(6) . ?
N2 C3 1.348(7) . ?
N3 N4 1.360(6) . ?
N3 C4 1.341(7) . ?
N4 C6 1.343(7) . ?
N5 N6 1.366(5) . ?
N5 C7 1.337(6) . ?
N6 C9 1.334(6) . ?
C1 C2 1.379(7) . ?
C2 C3 1.390(8) . ?
C4 C5 1.373(9) . ?
C5 C6 1.369(9) . ?
C7 C8 1.383(7) . ?
C8 C9 1.385(7) . ?
C10 C11 1.499(7) . ?
C11 C12 1.390(7) . ?
C11 C16 1.380(7) . ?
C12 C13 1.370(7) . ?
C13 C14 1.384(7) . ?
C14 C15 1.389(7) . ?
C14 C17 1.540(7) . ?
C15 C16 1.380(7) . ?
C17 C18 1.539(9) . ?
C17 C19 1.547(9) . ?
C17 C24 1.540(7) . ?
C20 C21 1.498(7) . ?
C21 C22 1.380(8) . ?
C21 C26 1.378(7) . ?
C22 C23 1.376(7) . ?
C23 C24 1.387(7) . ?
C24 C25 1.383(8) . ?
C25 C26 1.383(7) . ?
N7 N8 1.283(13) . ?
N7 C30 1.371(18) . ?
N8 C32 1.325(19) . ?
C30 C31 1.39(3) . ?
C31 C32 1.32(3) . ?
O8 C33 1.22(3) . ?
O9 C33 1.38(4) . ?
C33 C34 1.48(5) . ?
O6 C27 1.19(3) . ?
O7 C27 1.37(3) . ?
C27 C29 1.50(4) . ?
