#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:21:56 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245928.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_7245928
loop_
_publ_author_name
'Zhu, Mei'
'Ma, Shuqi'
'Dong, Huiyang'
'Zhong, Qing'
'Liu, Yi'
_publ_section_title
;
 Slow magnetic relaxation and selective luminescent probe in a 2p--3d--4f
 heterotrispin chain
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              403
_journal_page_last               416
_journal_paper_doi               10.1039/D2CE01200F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C70 H54 Cu3 F36 N6 O20'
_chemical_formula_sum            'C70 H54 Cu3 F36 N6 O20'
_chemical_formula_weight         2173.81
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc29gj5h
_audit_creation_date             2020-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                93.479(2)
_cell_angle_beta                 101.463(2)
_cell_angle_gamma                106.683(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5153(4)
_cell_length_b                   13.8164(5)
_cell_length_c                   15.7733(6)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.89
_cell_measurement_theta_min      2.51
_cell_volume                     2337.35(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      172.97
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27328
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         1.328
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.1669
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1714 before and 0.0858 after correction. The Ratio of minimum to maximum transmission is 0.5541. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       needle
_exptl_crystal_F_000             1087
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1240P)²+5.5199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6393
_reflns_number_total             8398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01200f2.cif
_cod_data_source_block           cu_sq
_cod_depositor_comments
'Adding full bibliography for 7245927--7245932.cif.'
_cod_database_code               7245928
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F17B)=1-FVAR(1)
 Sof(F17A)=FVAR(1)
 Sof(F18B)=1-FVAR(2)
 Sof(F18A)=FVAR(2)
 Sof(F5A)=1-FVAR(3)
 Sof(F5)=FVAR(3)
 Sof(F4A)=1-FVAR(4)
 Sof(F4)=FVAR(4)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), C19(H19),
 C20(H20), C23(H23)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C)
;
_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 0.20083(6) 1.04170(5) 0.79929(4) 0.0474(2) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.0477(3) Uani 1 2 d S T P . .
F13 F 0.0908(3) 0.5028(3) 0.3562(3) 0.0617(9) Uani 1 1 d . . . . .
F14 F 0.2125(3) 0.6539(3) 0.4006(3) 0.0658(10) Uani 1 1 d . . . . .
O1 O 0.6545(3) 0.6310(3) 0.4590(2) 0.0422(8) Uani 1 1 d . . . . .
O2 O 0.3574(3) 1.0910(3) 0.8872(2) 0.0383(8) Uani 1 1 d . . . . .
O3 O 0.2783(3) 0.8765(3) 0.2928(2) 0.0479(9) Uani 1 1 d . . . . .
O4 O 0.1682(3) 0.8849(3) 0.8406(2) 0.0436(8) Uani 1 1 d . . . . .
O5 O 0.3972(3) 0.8707(3) 0.4475(2) 0.0403(8) Uani 1 1 d . . . . .
O6 O 0.0408(3) 0.9911(3) 0.7154(2) 0.0394(8) Uani 1 1 d . . . . .
F15 F 0.1790(3) 0.5929(3) 0.2671(2) 0.0692(11) Uani 1 1 d . . . . .
O7 O 0.3662(3) 0.5525(3) 0.4476(2) 0.0376(8) Uani 1 1 d . . . . .
O8 O 0.4773(3) 0.4086(3) 0.3956(2) 0.0404(8) Uani 1 1 d . . . . .
O9 O 0.1085(3) 1.0841(3) 0.8783(2) 0.0439(8) Uani 1 1 d . . . . .
F3 F -0.0517(3) 1.0871(4) 0.9764(2) 0.0746(11) Uani 1 1 d . . . . .
O10 O 0.7538(4) 0.7766(3) 0.2179(2) 0.0501(9) Uani 1 1 d . . . . .
F7 F -0.2048(3) 0.9471(3) 0.6380(3) 0.0791(12) Uani 1 1 d . . . . .
N2 N 0.7096(4) 0.6575(3) 0.3971(3) 0.0356(9) Uani 1 1 d . . . . .
N1 N 0.2885(4) 0.9980(3) 0.7119(2) 0.0348(9) Uani 1 1 d . . . . .
F11 F -0.0218(4) 0.6429(3) 0.8184(3) 0.0946(15) Uani 1 1 d . . . . .
F8 F -0.2129(4) 0.7949(3) 0.5957(3) 0.0923(15) Uani 1 1 d . . . . .
F9 F -0.0983(4) 0.9211(4) 0.5478(2) 0.0921(14) Uani 1 1 d . . . . .
N3 N 0.7571(4) 0.7278(3) 0.2829(3) 0.0406(10) Uani 1 1 d . . . . .
F10 F 0.1493(5) 0.7141(3) 0.9050(4) 0.113(2) Uani 1 1 d . . . . .
C1 C 0.3702(4) 0.8315(4) 0.2972(3) 0.0377(11) Uani 1 1 d . . . . .
C2 C 0.3039(4) 0.5258(4) 0.3711(3) 0.0386(11) Uani 1 1 d . . . . .
C3 C 0.1966(5) 0.5697(4) 0.3478(4) 0.0469(13) Uani 1 1 d . . . . .
C4 C 0.4357(4) 0.8278(4) 0.3816(3) 0.0342(10) Uani 1 1 d . . . . .
C5 C 0.3687(5) 1.1296(4) 0.9632(3) 0.0406(11) Uani 1 1 d . . . . .
C6 C 0.6735(4) 0.7102(4) 0.3341(3) 0.0362(11) Uani 1 1 d . . . . .
C7 C -0.0251(5) 0.8997(4) 0.6945(3) 0.0409(12) Uani 1 1 d . . . . .
C8 C 0.5305(4) 0.7854(4) 0.3940(3) 0.0348(10) Uani 1 1 d . . . . .
H8 H 0.5732 0.7822 0.4514 0.042 Uiso 1 1 calc R . . . .
C9 C 0.2453(5) 0.9900(4) 0.6257(3) 0.0356(10) Uani 1 1 d . . . . .
H9 H 0.1779 1.0154 0.6047 0.043 Uiso 1 1 calc R . . . .
C10 C 0.4536(5) 0.8628(4) 0.5346(3) 0.0393(11) Uani 1 1 d . . . . .
H10A H 0.5441 0.8984 0.5471 0.047 Uiso 1 1 calc R . . . .
H10B H 0.4411 0.7903 0.5429 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2943(4) 0.9465(4) 0.5657(3) 0.0361(11) Uani 1 1 d . . . . .
H11 H 0.2597 0.9413 0.5051 0.043 Uiso 1 1 calc R . . . .
F6 F 0.5709(4) 1.1152(6) 0.9930(4) 0.139(3) Uani 1 1 d . . . . .
C12 C 0.5643(4) 0.7465(4) 0.3218(3) 0.0358(10) Uani 1 1 d . . . . .
F1 F 0.0924(5) 1.1618(7) 1.0844(3) 0.150(3) Uani 1 1 d . . . . .
C13 C 0.5004(5) 0.7496(4) 0.2391(3) 0.0401(11) Uani 1 1 d . . . . .
H13 H 0.5233 0.7233 0.1900 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4398(5) 0.9217(4) 0.6838(3) 0.0427(12) Uani 1 1 d . . . . .
H14 H 0.5091 0.8993 0.7066 0.051 Uiso 1 1 calc R . . . .
C15 C 0.0858(5) 0.8124(4) 0.7980(3) 0.0419(12) Uani 1 1 d . . . . .
C16 C 0.4025(5) 0.7910(4) 0.2267(3) 0.0412(12) Uani 1 1 d . . . . .
H16 H 0.3577 0.7913 0.1693 0.049 Uiso 1 1 calc R . . . .
F12 F 0.1420(7) 0.6662(4) 0.7720(5) 0.141(3) Uani 1 1 d . . . . .
C17 C 0.3856(5) 0.9650(4) 0.7397(3) 0.0426(12) Uani 1 1 d . . . . .
H17 H 0.4188 0.9716 0.8007 0.051 Uiso 1 1 calc R . . . .
C18 C 0.3937(4) 0.9106(4) 0.5945(3) 0.0344(10) Uani 1 1 d . . . . .
C19 C -0.0118(5) 0.8128(4) 0.7265(4) 0.0470(13) Uani 1 1 d . . . . .
H19 H -0.0705 0.7495 0.6998 0.056 Uiso 1 1 calc R . . . .
C20 C 0.2764(6) 1.1479(5) 1.0007(4) 0.0568(15) Uani 1 1 d . . . . .
H20 H 0.2980 1.1780 1.0597 0.068 Uiso 1 1 calc R . . . .
C21 C 0.4013(5) 0.4032(4) 0.3264(3) 0.0458(12) Uani 1 1 d . . . . .
C22 C 0.8207(5) 0.6260(4) 0.3859(4) 0.0455(13) Uani 1 1 d . . . . .
C23 C 0.3159(5) 0.4568(5) 0.3078(4) 0.0498(13) Uani 1 1 d . . . . .
H23 H 0.2646 0.4462 0.2508 0.060 Uiso 1 1 calc R . . . .
F5 F 0.5196(9) 1.1942(12) 1.0989(6) 0.072(4) Uiso 0.44(2) 1 d . . . A 1
F2 F 0.0464(6) 1.2417(5) 0.9752(5) 0.144(3) Uani 1 1 d . . . . .
C24 C 0.8664(5) 0.6903(5) 0.3168(4) 0.0473(13) Uani 1 1 d . . . . .
F16 F 0.3234(7) 0.3176(6) 0.1836(4) 0.159(3) Uani 1 1 d . . . . .
F18A F 0.4606(17) 0.2648(13) 0.2832(11) 0.079(7) Uiso 0.280(16) 1 d . . . B 1
C25 C 0.1544(5) 1.1240(4) 0.9551(3) 0.0478(13) Uani 1 1 d . . . . .
C26 C 0.5018(6) 1.1614(5) 1.0176(3) 0.0524(14) Uani 1 1 d . . . . .
C27 C 0.2112(6) 0.8816(6) 0.2076(4) 0.0602(16) Uani 1 1 d . . . . .
H27A H 0.2688 0.9210 0.1752 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.1477 0.9148 0.2124 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.1709 0.8126 0.1768 0.090 Uiso 1 1 calc GR . . . .
C28 C -0.1371(6) 0.8898(5) 0.6190(4) 0.0578(16) Uani 1 1 d . . . . .
C29 C 0.4057(7) 0.3260(6) 0.2537(4) 0.0643(17) Uani 1 1 d . . . . .
F4 F 0.5705(7) 1.2475(6) 0.9944(5) 0.082(3) Uiso 0.624(17) 1 d . . . A 1
C30 C 0.0901(6) 0.7077(5) 0.8227(5) 0.0656(18) Uani 1 1 d . . . . .
F17A F 0.4978(9) 0.3671(9) 0.2181(7) 0.099(4) Uiso 0.550(18) 1 d . . . B 1
C31 C 0.7700(8) 0.5107(5) 0.3566(7) 0.091(3) Uani 1 1 d . . . . .
H31A H 0.7114 0.4787 0.3915 0.136 Uiso 1 1 calc GR . . . .
H31B H 0.8391 0.4816 0.3646 0.136 Uiso 1 1 calc GR . . . .
H31C H 0.7272 0.4982 0.2949 0.136 Uiso 1 1 calc GR . . . .
C32 C 0.0607(7) 1.1532(7) 0.9997(5) 0.078(2) Uani 1 1 d . . . . .
C33 C 0.9105(7) 0.6421(7) 0.4719(5) 0.079(2) Uani 1 1 d . . . . .
H33A H 0.9437 0.7151 0.4930 0.119 Uiso 1 1 calc GR . . . .
H33B H 0.9790 0.6157 0.4652 0.119 Uiso 1 1 calc GR . . . .
H33C H 0.8677 0.6061 0.5140 0.119 Uiso 1 1 calc GR . . . .
C34 C 0.8930(9) 0.6369(8) 0.2401(5) 0.095(3) Uani 1 1 d . . . . .
H34A H 0.8186 0.5812 0.2109 0.142 Uiso 1 1 calc GR . . . .
H34B H 0.9617 0.6094 0.2604 0.142 Uiso 1 1 calc GR . . . .
H34C H 0.9161 0.6855 0.1990 0.142 Uiso 1 1 calc GR . . . .
C35 C 0.9755(6) 0.7881(6) 0.3558(6) 0.081(2) Uani 1 1 d . . . . .
H35A H 0.9904 0.8323 0.3102 0.121 Uiso 1 1 calc GR . . . .
H35B H 1.0507 0.7696 0.3787 0.121 Uiso 1 1 calc GR . . . .
H35C H 0.9545 0.8242 0.4031 0.121 Uiso 1 1 calc GR . . . .
F17B F 0.5143(8) 0.3173(8) 0.2550(6) 0.065(4) Uiso 0.450(18) 1 d . . . B 2
F18B F 0.3615(8) 0.2303(6) 0.2745(5) 0.095(3) Uiso 0.720(16) 1 d . . . B 2
F5A F 0.5068(8) 1.1348(10) 1.0976(5) 0.081(4) Uiso 0.56(2) 1 d . . . A 2
F4A F 0.5342(12) 1.2617(10) 1.0453(10) 0.088(5) Uiso 0.376(17) 1 d . . . A 2
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_
_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
O2 Cu1 O4 90.39(14) . . ?
O2 Cu1 N1 90.94(15) . . ?
O6 Cu1 O2 177.57(14) . . ?
O6 Cu1 O4 88.48(14) . . ?
O6 Cu1 O9 85.85(15) . . ?
O6 Cu1 N1 91.16(15) . . ?
O9 Cu1 O2 92.07(14) . . ?
O9 Cu1 O4 93.70(15) . . ?
O9 Cu1 N1 176.76(15) . . ?
N1 Cu1 O4 87.48(15) . . ?
O1 Cu2 O1 180.0 . 2_666 ?
O7 Cu2 O1 86.87(13) 2_666 . ?
O7 Cu2 O1 93.13(13) 2_666 2_666 ?
O7 Cu2 O1 86.87(13) . 2_666 ?
O7 Cu2 O1 93.13(13) . . ?
O7 Cu2 O7 180.00(12) 2_666 . ?
O8 Cu2 O1 92.82(14) 2_666 2_666 ?
O8 Cu2 O1 92.83(14) . . ?
O8 Cu2 O1 87.18(14) . 2_666 ?
O8 Cu2 O1 87.17(14) 2_666 . ?
O8 Cu2 O7 87.05(14) 2_666 . ?
O8 Cu2 O7 92.95(14) . . ?
O8 Cu2 O7 87.05(14) . 2_666 ?
O8 Cu2 O7 92.95(14) 2_666 2_666 ?
O8 Cu2 O8 180.0 . 2_666 ?
N2 O1 Cu2 143.9(3) . . ?
C5 O2 Cu1 125.0(3) . . ?
C1 O3 C27 116.6(4) . . ?
C15 O4 Cu1 121.2(3) . . ?
C4 O5 C10 117.2(4) . . ?
C7 O6 Cu1 126.5(3) . . ?
C2 O7 Cu2 124.3(3) . . ?
C21 O8 Cu2 124.5(3) . . ?
C25 O9 Cu1 124.9(4) . . ?
O1 N2 C6 125.4(4) . . ?
O1 N2 C22 121.8(4) . . ?
C6 N2 C22 112.7(4) . . ?
C9 N1 Cu1 122.7(3) . . ?
C17 N1 Cu1 119.4(3) . . ?
C17 N1 C9 117.5(4) . . ?
O10 N3 C6 126.2(4) . . ?
O10 N3 C24 121.3(4) . . ?
C6 N3 C24 112.3(4) . . ?
O3 C1 C4 115.7(4) . . ?
O3 C1 C16 125.4(4) . . ?
C16 C1 C4 118.9(4) . . ?
O7 C2 C3 114.5(5) . . ?
O7 C2 C23 128.2(5) . . ?
C23 C2 C3 117.1(5) . . ?
F13 C3 C2 110.1(4) . . ?
F14 C3 F13 106.2(5) . . ?
F14 C3 C2 112.3(4) . . ?
F15 C3 F13 107.6(4) . . ?
F15 C3 F14 107.1(5) . . ?
F15 C3 C2 113.1(5) . . ?
O5 C4 C1 114.5(4) . . ?
C8 C4 O5 124.6(4) . . ?
C8 C4 C1 120.9(4) . . ?
O2 C5 C20 127.6(5) . . ?
O2 C5 C26 113.7(5) . . ?
C20 C5 C26 118.7(5) . . ?
N2 C6 N3 108.7(4) . . ?
N2 C6 C12 127.0(4) . . ?
N3 C6 C12 124.4(4) . . ?
O6 C7 C19 131.1(5) . . ?
O6 C7 C28 110.9(5) . . ?
C19 C7 C28 118.1(5) . . ?
C4 C8 C12 119.7(4) . . ?
N1 C9 C11 122.9(4) . . ?
O5 C10 C18 107.8(4) . . ?
C18 C11 C9 119.7(4) . . ?
C8 C12 C6 120.1(4) . . ?
C13 C12 C6 119.9(4) . . ?
C13 C12 C8 119.8(4) . . ?
C12 C13 C16 120.4(4) . . ?
C17 C14 C18 120.3(4) . . ?
O4 C15 C19 127.9(5) . . ?
O4 C15 C30 115.6(5) . . ?
C19 C15 C30 116.4(5) . . ?
C1 C16 C13 120.3(5) . . ?
N1 C17 C14 122.7(4) . . ?
C11 C18 C10 123.6(4) . . ?
C11 C18 C14 116.9(4) . . ?
C14 C18 C10 119.5(4) . . ?
C7 C19 C15 123.4(5) . . ?
C25 C20 C5 122.2(5) . . ?
O8 C21 C23 128.6(5) . . ?
O8 C21 C29 113.4(5) . . ?
C23 C21 C29 118.0(5) . . ?
N2 C22 C24 102.4(4) . . ?
N2 C22 C31 105.3(5) . . ?
C24 C22 C31 114.9(6) . . ?
C33 C22 N2 109.9(5) . . ?
C33 C22 C24 116.3(5) . . ?
C33 C22 C31 107.4(6) . . ?
C21 C23 C2 121.3(5) . . ?
N3 C24 C22 101.8(4) . . ?
N3 C24 C35 104.8(5) . . ?
C22 C24 C35 113.2(5) . . ?
C34 C24 N3 107.6(5) . . ?
C34 C24 C22 117.6(6) . . ?
C34 C24 C35 110.4(6) . . ?
O9 C25 C20 128.2(5) . . ?
O9 C25 C32 113.1(5) . . ?
C20 C25 C32 118.6(5) . . ?
F6 C26 C5 115.1(5) . . ?
F6 C26 F5 120.3(7) . . ?
F6 C26 F4 89.4(7) . . ?
F6 C26 F5A 99.3(7) . . ?
F6 C26 F4A 126.1(9) . . ?
F5 C26 C5 117.4(7) . . ?
F5 C26 F4 96.9(8) . . ?
F4 C26 C5 110.7(5) . . ?
F5A C26 C5 111.9(6) . . ?
F5A C26 F4A 93.7(9) . . ?
F4A C26 C5 107.5(7) . . ?
F7 C28 F8 107.4(5) . . ?
F7 C28 F9 106.4(6) . . ?
F7 C28 C7 111.8(5) . . ?
F8 C28 F9 106.6(5) . . ?
F8 C28 C7 113.7(5) . . ?
F9 C28 C7 110.4(5) . . ?
F16 C29 C21 113.1(6) . . ?
F16 C29 F17A 93.4(8) . . ?
F16 C29 F17B 123.7(7) . . ?
F16 C29 F18B 97.9(7) . . ?
F18A C29 C21 111.8(9) . . ?
F18A C29 F16 130.9(10) . . ?
F18A C29 F17A 89.6(11) . . ?
F17A C29 C21 109.3(7) . . ?
F17B C29 C21 114.9(6) . . ?
F17B C29 F18B 92.9(7) . . ?
F18B C29 C21 109.0(6) . . ?
F11 C30 C15 113.1(5) . . ?
F10 C30 F11 104.0(6) . . ?
F10 C30 C15 111.4(5) . . ?
F12 C30 F11 107.1(6) . . ?
F12 C30 F10 109.9(7) . . ?
F12 C30 C15 111.0(6) . . ?
F3 C32 F2 104.9(7) . . ?
F3 C32 C25 112.9(6) . . ?
F1 C32 F3 106.4(6) . . ?
F1 C32 F2 109.3(7) . . ?
F1 C32 C25 113.2(7) . . ?
F2 C32 C25 109.7(6) . . ?
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 O2 1.955(3) . ?
Cu1 O4 2.250(4) . ?
Cu1 O6 1.953(3) . ?
Cu1 O9 1.955(3) . ?
Cu1 N1 2.022(4) . ?
Cu2 O1 2.368(3) 2_666 ?
Cu2 O1 2.368(3) . ?
Cu2 O7 1.947(3) 2_666 ?
Cu2 O7 1.947(3) . ?
Cu2 O8 1.940(3) 2_666 ?
Cu2 O8 1.940(3) . ?
F13 C3 1.338(6) . ?
F14 C3 1.334(7) . ?
O1 N2 1.284(5) . ?
O2 C5 1.248(6) . ?
O3 C1 1.366(6) . ?
O3 C27 1.428(7) . ?
O4 C15 1.214(6) . ?
O5 C4 1.374(5) . ?
O5 C10 1.423(6) . ?
O6 C7 1.257(6) . ?
F15 C3 1.323(6) . ?
O7 C2 1.247(6) . ?
O8 C21 1.239(6) . ?
O9 C25 1.244(6) . ?
F3 C32 1.317(8) . ?
O10 N3 1.261(5) . ?
F7 C28 1.320(7) . ?
N2 C6 1.337(6) . ?
N2 C22 1.503(6) . ?
N1 C9 1.338(6) . ?
N1 C17 1.331(6) . ?
F11 C30 1.327(8) . ?
F8 C28 1.332(8) . ?
F9 C28 1.340(8) . ?
N3 C6 1.355(6) . ?
N3 C24 1.509(7) . ?
F10 C30 1.325(8) . ?
C1 C4 1.405(7) . ?
C1 C16 1.378(7) . ?
C2 C3 1.519(7) . ?
C2 C23 1.392(8) . ?
C4 C8 1.368(7) . ?
C5 C20 1.390(8) . ?
C5 C26 1.524(8) . ?
C6 C12 1.466(6) . ?
C7 C19 1.367(8) . ?
C7 C28 1.539(7) . ?
C8 C12 1.399(6) . ?
C9 C11 1.382(6) . ?
C10 C18 1.500(6) . ?
C11 C18 1.382(7) . ?
F6 C26 1.255(8) . ?
C12 C13 1.375(7) . ?
F1 C32 1.302(9) . ?
C13 C16 1.390(7) . ?
C14 C17 1.376(7) . ?
C14 C18 1.385(7) . ?
C15 C19 1.427(7) . ?
C15 C30 1.532(9) . ?
F12 C30 1.287(9) . ?
C20 C25 1.380(8) . ?
C21 C23 1.390(8) . ?
C21 C29 1.537(9) . ?
C22 C24 1.527(7) . ?
C22 C31 1.537(9) . ?
C22 C33 1.494(9) . ?
F5 C26 1.290(11) . ?
F2 C32 1.349(11) . ?
C24 C34 1.508(8) . ?
C24 C35 1.549(10) . ?
F16 C29 1.280(8) . ?
F18A C29 1.253(17) . ?
C25 C32 1.530(8) . ?
C26 F4 1.343(10) . ?
C26 F5A 1.330(10) . ?
C26 F4A 1.347(15) . ?
C29 F17A 1.300(12) . ?
C29 F17B 1.287(11) . ?
C29 F18B 1.360(10) . ?
