#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:58:53 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/24/7122486.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_7122486
loop_
_publ_author_name
'Thapa, Sheela'
'Hettiarachchi, Eshani'
'Dickie, Diane A.'
'Rubasinghege, Gayan'
'Qin, Yang'
_publ_section_title
;
 A charge-separated diamondoid metal-organic framework.
;
_journal_issue                   89
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12654
_journal_page_last               12657
_journal_paper_doi               10.1039/c8cc07098a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C52 H16 B Cu F16 N4'
_chemical_formula_weight         1075.04
_chemical_name_common            ST02B
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-08-31 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.5586(7)
_cell_length_b                   23.5586(7)
_cell_length_c                   24.6516(9)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.2846
_cell_measurement_theta_min      2.3916
_cell_volume                     13681.8(8)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v2014.5.0.0'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31438
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.10
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.428
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.215
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.101(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         12964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0314
_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)+(0.0079P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                10460
_reflns_number_total             12964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc07098a2.cif
_cod_data_source_block           yqST02B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7122486.cif.
;
_cod_original_cell_volume        13681.8(10)
_cod_database_code               7122486
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
Cu Cu1 0.42845(2) 0.26183(2) 0.75564(2) 0.02736(10) Uani d . . 1
N N1 0.41646(11) 0.33476(11) 0.71511(11) 0.0301(6) Uani d . . 1
N N2 0.86048(11) 0.76196(11) 0.30979(11) 0.0288(6) Uani d . . 1
N N3 0.41292(11) 1.18627(10) 0.71534(11) 0.0273(6) Uani d . . 1
N N4 0.00874(11) 0.75094(12) 0.28134(12) 0.0345(7) Uani d . . 1
C C1 0.39179(14) 0.37823(13) 0.74178(15) 0.0347(8) Uani d . . 1
H H1 0.3786 0.3717 0.7777 0.042 Uiso calc U R 1
C C2 0.38455(15) 0.43187(14) 0.71972(15) 0.0375(9) Uani d . . 1
H H2 0.3675 0.4614 0.7403 0.045 Uiso calc U R 1
C C3 0.40262(14) 0.44159(14) 0.66728(14) 0.0332(8) Uani d . . 1
C C4 0.42769(15) 0.39685(14) 0.63894(14) 0.0349(8) Uani d . . 1
H H4 0.4406 0.402 0.6028 0.042 Uiso calc U R 1
C C5 0.43344(15) 0.34542(14) 0.66409(14) 0.0338(8) Uani d . . 1
H H5 0.4505 0.3154 0.6442 0.041 Uiso calc U R 1
C C6 0.39750(15) 0.49669(14) 0.64311(14) 0.0370(9) Uani d . . 1
C C7 0.39475(14) 0.54202(14) 0.62260(15) 0.0361(8) Uani d . . 1
C C8 0.39727(14) 0.59567(13) 0.59457(15) 0.0310(8) Uani d . . 1
C C9 0.38194(14) 0.64636(13) 0.61796(13) 0.0300(7) Uani d . . 1
C C10 0.38917(13) 0.69794(13) 0.59143(13) 0.0262(7) Uani d . . 1
C C11 0.41230(12) 0.70223(12) 0.53985(13) 0.0245(7) Uani d . . 1
C C12 0.42486(12) 0.64969(13) 0.51601(13) 0.0263(7) Uani d . . 1
C C13 0.41765(14) 0.59851(13) 0.54136(14) 0.0307(8) Uani d . . 1
C C14 0.85860(14) 0.77561(14) 0.36228(14) 0.0346(8) Uani d . . 1
H H14 0.8935 0.7827 0.3804 0.042 Uiso calc U R 1
C C15 0.80935(14) 0.77998(15) 0.39177(15) 0.0370(8) Uani d . . 1
H H15 0.8103 0.7894 0.4292 0.044 Uiso calc U R 1
C C16 0.75768(14) 0.77025(14) 0.36544(14) 0.0323(8) Uani d . . 1
C C17 0.75881(15) 0.75685(15) 0.31097(15) 0.0385(9) Uani d . . 1
H H17 0.7245 0.7503 0.2917 0.046 Uiso calc U R 1
C C18 0.81064(14) 0.75316(15) 0.28492(14) 0.0351(8) Uani d . . 1
H H18 0.811 0.7439 0.2474 0.042 Uiso calc U R 1
C C19 0.70494(14) 0.77337(14) 0.39295(15) 0.0370(9) Uani d . . 1
C C20 0.65765(15) 0.77387(15) 0.41384(15) 0.0404(9) Uani d . . 1
C C21 0.60245(14) 0.77229(14) 0.43676(14) 0.0348(8) Uani d . . 1
C C22 0.58999(12) 0.73777(14) 0.48079(13) 0.0297(8) Uani d . . 1
C C23 0.53541(13) 0.73310(13) 0.50042(13) 0.0262(7) Uani d . . 1
C C24 0.48946(12) 0.76137(13) 0.47843(13) 0.0260(7) Uani d . . 1
C C25 0.50317(13) 0.79833(14) 0.43718(14) 0.0305(8) Uani d . . 1
C C26 0.55729(14) 0.80377(14) 0.41599(15) 0.0360(8) Uani d . . 1
C C27 0.40192(13) 1.17964(14) 0.66310(14) 0.0292(7) Uani d . . 1
H H27 0.3958 1.2126 0.6417 0.035 Uiso calc U R 1
C C28 0.39888(15) 1.12680(14) 0.63786(15) 0.0359(8) Uani d . . 1
H H28 0.3906 1.124 0.6002 0.043 Uiso calc U R 1
C C29 0.40795(13) 1.07923(13) 0.66804(15) 0.0312(8) Uani d . . 1
C C30 0.41892(15) 1.08538(14) 0.72313(14) 0.0332(8) Uani d . . 1
H H30 0.4253 1.053 0.7453 0.04 Uiso calc U R 1
C C31 0.42038(13) 1.13874(13) 0.74487(14) 0.0319(7) Uani d . . 1
H H31 0.427 1.1425 0.7827 0.038 Uiso calc U R 1
C C32 0.40827(15) 1.02368(14) 0.64334(14) 0.0346(8) Uani d . . 1
C C33 0.41125(14) 0.97848(14) 0.62195(15) 0.0364(8) Uani d . . 1
C C34 0.41293(14) 0.92522(13) 0.59420(14) 0.0308(8) Uani d . . 1
C C35 0.44245(14) 0.87808(14) 0.61355(13) 0.0294(8) Uani d . . 1
C C36 0.44536(13) 0.82918(13) 0.58434(13) 0.0260(7) Uani d . . 1
C C37 0.41860(12) 0.81987(12) 0.53487(13) 0.0237(7) Uani d . . 1
C C38 0.38956(14) 0.86899(13) 0.51543(14) 0.0303(8) Uani d . . 1
C C39 0.38754(14) 0.91906(13) 0.54405(14) 0.0341(8) Uani d . . 1
C C40 0.02309(16) 0.7527(2) 0.33335(15) 0.0556(12) Uani d . . 1
H H40 -0.0063 0.7566 0.3595 0.067 Uiso calc U R 1
C C41 0.07884(17) 0.7490(2) 0.35172(16) 0.0588(12) Uani d . . 1
H H41 0.0869 0.7495 0.3895 0.071 Uiso calc U R 1
C C42 0.12242(14) 0.74459(14) 0.31425(15) 0.0346(8) Uani d . . 1
C C43 0.10762(14) 0.74225(15) 0.26059(15) 0.0412(9) Uani d . . 1
H H43 0.1359 0.7385 0.2334 0.049 Uiso calc U R 1
C C44 0.05072(14) 0.74550(15) 0.24663(15) 0.0394(8) Uani d . . 1
H H44 0.0414 0.7436 0.2092 0.047 Uiso calc U R 1
C C45 0.17944(15) 0.74278(15) 0.33381(14) 0.0369(8) Uani d . . 1
C C46 0.22519(15) 0.74203(14) 0.35516(14) 0.0358(8) Uani d . . 1
C C47 0.27530(14) 0.74312(14) 0.38734(14) 0.0307(8) Uani d . . 1
C C48 0.32949(14) 0.73432(14) 0.36901(13) 0.0327(8) Uani d . . 1
C C49 0.37608(13) 0.73843(14) 0.40279(13) 0.0284(7) Uani d . . 1
C C50 0.37278(13) 0.75315(12) 0.45652(13) 0.0252(7) Uani d . . 1
C C51 0.31720(13) 0.76017(12) 0.47452(13) 0.0262(7) Uani d . . 1
C C52 0.27070(13) 0.75614(14) 0.44249(14) 0.0310(8) Uani d . . 1
F F1 0.36084(9) 0.64714(8) 0.66879(8) 0.0421(5) Uani d . . 1
F F2 0.37236(7) 0.74484(7) 0.61906(7) 0.0316(4) Uani d . . 1
F F3 0.44470(7) 0.64843(7) 0.46508(7) 0.0318(4) Uani d . . 1
F F4 0.43123(8) 0.55043(7) 0.51540(8) 0.0367(5) Uani d . . 1
F F5 0.63184(7) 0.70807(8) 0.50434(8) 0.0366(5) Uani d . . 1
F F6 0.52960(7) 0.69736(7) 0.54299(7) 0.0327(4) Uani d . . 1
F F7 0.46303(8) 0.83148(8) 0.41511(8) 0.0384(5) Uani d . . 1
F F8 0.56657(9) 0.83935(9) 0.37423(9) 0.0520(6) Uani d . . 1
F F9 0.46839(8) 0.88103(8) 0.66235(8) 0.0374(5) Uani d . . 1
F F10 0.47757(7) 0.78654(7) 0.60570(7) 0.0302(4) Uani d . . 1
F F11 0.36292(8) 0.86828(7) 0.46849(8) 0.0376(5) Uani d . . 1
F F12 0.35901(9) 0.96299(8) 0.52287(9) 0.0488(5) Uani d . . 1
F F13 0.33745(8) 0.72191(9) 0.31590(8) 0.0480(5) Uani d . . 1
F F14 0.42742(7) 0.72848(8) 0.37943(8) 0.0389(5) Uani d . . 1
F F15 0.30808(7) 0.77310(8) 0.52741(7) 0.0341(4) Uani d . . 1
F F16 0.21854(7) 0.76485(9) 0.46421(8) 0.0435(5) Uani d . . 1
B B1 0.42377(14) 0.75945(14) 0.50236(15) 0.0223(8) Uani d . . 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cu1 N4 . 5_545 113.47(11)
N1 Cu1 N3 . 1_545 118.17(11)
N4 Cu1 N3 5_545 1_545 101.98(11)
N1 Cu1 N2 . 5_445 102.09(10)
N4 Cu1 N2 5_545 5_445 121.39(11)
N3 Cu1 N2 1_545 5_445 99.95(10)
C5 N1 C1 . . 116.3(3)
C5 N1 Cu1 . . 125.7(2)
C1 N1 Cu1 . . 117.9(2)
C14 N2 C18 . . 116.9(3)
C14 N2 Cu1 . 5_554 130.3(2)
C18 N2 Cu1 . 5_554 112.3(2)
C27 N3 C31 . . 117.0(3)
C27 N3 Cu1 . 1_565 127.1(2)
C31 N3 Cu1 . 1_565 115.6(2)
C44 N4 C40 . . 116.1(3)
C44 N4 Cu1 . 5_454 121.0(2)
C40 N4 Cu1 . 5_454 122.7(2)
N1 C1 C2 . . 123.6(3)
N1 C1 H1 . . 118.2
C2 C1 H1 . . 118.2
C3 C2 C1 . . 118.7(3)
C3 C2 H2 . . 120.6
C1 C2 H2 . . 120.6
C2 C3 C4 . . 118.3(3)
C2 C3 C6 . . 120.9(3)
C4 C3 C6 . . 120.8(3)
C5 C4 C3 . . 118.9(3)
C5 C4 H4 . . 120.5
C3 C4 H4 . . 120.5
N1 C5 C4 . . 124.1(3)
N1 C5 H5 . . 118.0
C4 C5 H5 . . 118.0
C7 C6 C3 . . 178.2(4)
C6 C7 C8 . . 173.6(4)
C9 C8 C13 . . 116.2(3)
C9 C8 C7 . . 123.4(3)
C13 C8 C7 . . 120.4(3)
F1 C9 C8 . . 119.9(3)
F1 C9 C10 . . 118.1(3)
C8 C9 C10 . . 122.0(3)
F2 C10 C11 . . 121.0(3)
F2 C10 C9 . . 116.1(3)
C11 C10 C9 . . 122.9(3)
C10 C11 C12 . . 113.8(3)
C10 C11 B1 . . 129.4(3)
C12 C11 B1 . . 116.8(3)
F3 C12 C13 . . 116.9(3)
F3 C12 C11 . . 119.1(3)
C13 C12 C11 . . 124.1(3)
F4 C13 C12 . . 119.8(3)
F4 C13 C8 . . 119.3(3)
C12 C13 C8 . . 120.9(3)
N2 C14 C15 . . 124.0(3)
N2 C14 H14 . . 118.0
C15 C14 H14 . . 118.0
C14 C15 C16 . . 118.5(3)
C14 C15 H15 . . 120.7
C16 C15 H15 . . 120.7
C17 C16 C15 . . 118.2(3)
C17 C16 C19 . . 119.6(3)
C15 C16 C19 . . 122.2(3)
C16 C17 C18 . . 118.9(3)
C16 C17 H17 . . 120.5
C18 C17 H17 . . 120.5
N2 C18 C17 . . 123.5(3)
N2 C18 H18 . . 118.3
C17 C18 H18 . . 118.3
C20 C19 C16 . . 175.5(4)
C19 C20 C21 . . 177.6(4)
C22 C21 C26 . . 115.9(3)
C22 C21 C20 . . 121.4(3)
C26 C21 C20 . . 122.6(3)
F5 C22 C23 . . 119.5(3)
F5 C22 C21 . . 119.3(3)
C23 C22 C21 . . 121.2(3)
F6 C23 C22 . . 114.6(3)
F6 C23 C24 . . 121.7(3)
C22 C23 C24 . . 123.7(3)
C25 C24 C23 . . 114.3(3)
C25 C24 B1 . . 120.0(3)
C23 C24 B1 . . 125.4(3)
F7 C25 C24 . . 120.1(3)
F7 C25 C26 . . 116.3(3)
C24 C25 C26 . . 123.6(3)
F8 C26 C25 . . 119.8(3)
F8 C26 C21 . . 119.2(3)
C25 C26 C21 . . 121.0(3)
N3 C27 C28 . . 123.4(3)
N3 C27 H27 . . 118.3
C28 C27 H27 . . 118.3
C29 C28 C27 . . 118.9(3)
C29 C28 H28 . . 120.6
C27 C28 H28 . . 120.6
C28 C29 C30 . . 118.5(3)
C28 C29 C32 . . 121.1(3)
C30 C29 C32 . . 120.4(3)
C31 C30 C29 . . 118.9(3)
C31 C30 H30 . . 120.5
C29 C30 H30 . . 120.5
N3 C31 C30 . . 123.3(3)
N3 C31 H31 . . 118.3
C30 C31 H31 . . 118.3
C33 C32 C29 . . 176.6(4)
C32 C33 C34 . . 177.1(4)
C39 C34 C35 . . 116.0(3)
C39 C34 C33 . . 120.6(3)
C35 C34 C33 . . 123.3(3)
F9 C35 C36 . . 119.5(3)
F9 C35 C34 . . 119.3(3)
C36 C35 C34 . . 121.2(3)
C35 C36 F10 . . 116.6(3)
C35 C36 C37 . . 125.1(3)
F10 C36 C37 . . 118.3(3)
C36 C37 C38 . . 112.6(3)
C36 C37 B1 . . 122.2(3)
C38 C37 B1 . . 125.2(3)
F11 C38 C39 . . 116.4(3)
F11 C38 C37 . . 120.9(3)
C39 C38 C37 . . 122.7(3)
F12 C39 C38 . . 118.7(3)
F12 C39 C34 . . 119.0(3)
C38 C39 C34 . . 122.3(3)
N4 C40 C41 . . 123.6(4)
N4 C40 H40 . . 118.2
C41 C40 H40 . . 118.2
C42 C41 C40 . . 119.2(4)
C42 C41 H41 . . 120.4
C40 C41 H41 . . 120.4
C43 C42 C41 . . 117.3(3)
C43 C42 C45 . . 124.4(3)
C41 C42 C45 . . 118.3(3)
C42 C43 C44 . . 119.0(3)
C42 C43 H43 . . 120.5
C44 C43 H43 . . 120.5
N4 C44 C43 . . 124.9(3)
N4 C44 H44 . . 117.6
C43 C44 H44 . . 117.6
C46 C45 C42 . . 173.7(4)
C45 C46 C47 . . 171.9(4)
C48 C47 C52 . . 115.2(3)
C48 C47 C46 . . 125.9(3)
C52 C47 C46 . . 118.8(3)
F13 C48 C47 . . 118.7(3)
F13 C48 C49 . . 119.2(3)
C47 C48 C49 . . 122.1(3)
F14 C49 C50 . . 120.2(3)
F14 C49 C48 . . 116.1(3)
C50 C49 C48 . . 123.7(3)
C49 C50 C51 . . 113.0(3)
C49 C50 B1 . . 129.8(3)
C51 C50 B1 . . 117.0(3)
C52 C51 F15 . . 116.6(3)
C52 C51 C50 . . 124.5(3)
F15 C51 C50 . . 118.8(3)
C51 C52 F16 . . 119.5(3)
C51 C52 C47 . . 121.3(3)
F16 C52 C47 . . 119.2(3)
C37 B1 C50 . . 111.0(2)
C37 B1 C11 . . 115.0(3)
C50 B1 C11 . . 100.9(2)
C37 B1 C24 . . 102.7(2)
C50 B1 C24 . . 115.9(3)
C11 B1 C24 . . 111.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1 . 2.007(3)
Cu1 N4 5_545 2.011(3)
Cu1 N3 1_545 2.071(3)
Cu1 N2 5_445 2.085(3)
N1 C5 . 1.344(4)
N1 C1 . 1.349(4)
N2 C14 . 1.334(4)
N2 C18 . 1.341(4)
N2 Cu1 5_554 2.084(3)
N3 C27 . 1.323(4)
N3 C31 . 1.347(4)
N3 Cu1 1_565 2.071(3)
N4 C44 . 1.314(4)
N4 C40 . 1.326(4)
N4 Cu1 5_454 2.011(3)
C1 C2 . 1.386(5)
C1 H1 . 0.95
C2 C3 . 1.380(5)
C2 H2 . 0.95
C3 C4 . 1.396(5)
C3 C6 . 1.433(5)
C4 C5 . 1.368(5)
C4 H4 . 0.95
C5 H5 . 0.95
C6 C7 . 1.183(4)
C7 C8 . 1.442(5)
C8 C9 . 1.375(4)
C8 C13 . 1.398(5)
C9 F1 . 1.348(4)
C9 C10 . 1.390(4)
C10 F2 . 1.357(3)
C10 C11 . 1.387(4)
C11 C12 . 1.402(4)
C11 B1 . 1.656(5)
C12 F3 . 1.340(4)
C12 C13 . 1.369(4)
C13 F4 . 1.340(4)
C14 C15 . 1.373(5)
C14 H14 . 0.95
C15 C16 . 1.398(5)
C15 H15 . 0.95
C16 C17 . 1.380(5)
C16 C19 . 1.417(5)
C17 C18 . 1.382(5)
C17 H17 . 0.95
C18 H18 . 0.95
C19 C20 . 1.227(5)
C20 C21 . 1.418(5)
C21 C22 . 1.388(5)
C21 C26 . 1.394(5)
C22 F5 . 1.341(3)
C22 C23 . 1.378(4)
C23 F6 . 1.352(4)
C23 C24 . 1.382(4)
C24 C25 . 1.377(4)
C24 B1 . 1.657(4)
C25 F7 . 1.342(4)
C25 C26 . 1.384(5)
C26 F8 . 1.345(4)
C27 C28 . 1.394(5)
C27 H27 . 0.95
C28 C29 . 1.362(5)
C28 H28 . 0.95
C29 C30 . 1.390(5)
C29 C32 . 1.444(4)
C30 C31 . 1.367(4)
C30 H30 . 0.95
C31 H31 . 0.95
C32 C33 . 1.190(5)
C33 C34 . 1.430(5)
C34 C39 . 1.381(5)
C34 C35 . 1.395(5)
C35 F9 . 1.351(4)
C35 C36 . 1.360(4)
C36 F10 . 1.365(3)
C36 C37 . 1.390(4)
C37 C38 . 1.427(4)
C37 B1 . 1.638(4)
C38 F11 . 1.317(4)
C38 C39 . 1.375(4)
C39 F12 . 1.340(4)
C40 C41 . 1.392(5)
C40 H40 . 0.95
C41 C42 . 1.385(5)
C41 H41 . 0.95
C42 C43 . 1.369(5)
C42 C45 . 1.428(5)
C43 C44 . 1.386(5)
C43 H43 . 0.95
C44 H44 . 0.95
C45 C46 . 1.200(5)
C46 C47 . 1.422(5)
C47 C48 . 1.370(5)
C47 C52 . 1.398(5)
C48 F13 . 1.354(4)
C48 C49 . 1.381(4)
C49 F14 . 1.360(3)
C49 C50 . 1.371(4)
C50 C51 . 1.392(4)
C50 B1 . 1.656(5)
C51 C52 . 1.354(4)
C51 F15 . 1.356(4)
C52 F16 . 1.356(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_site_symmetry_1
_geom_torsion
C5 N1 C1 C2 . -1.3(5)
Cu1 N1 C1 C2 . 175.5(3)
N1 C1 C2 C3 . 1.1(5)
C1 C2 C3 C4 . -0.3(5)
C1 C2 C3 C6 . -178.3(3)
C2 C3 C4 C5 . -0.1(5)
C6 C3 C4 C5 . 177.9(3)
C1 N1 C5 C4 . 0.8(5)
Cu1 N1 C5 C4 . -175.7(3)
C3 C4 C5 N1 . -0.2(5)
C13 C8 C9 F1 . 178.7(3)
C7 C8 C9 F1 . -3.2(5)
C13 C8 C9 C10 . -3.4(5)
C7 C8 C9 C10 . 174.7(3)
F1 C9 C10 F2 . -2.0(4)
C8 C9 C10 F2 . -179.9(3)
F1 C9 C10 C11 . 177.7(3)
C8 C9 C10 C11 . -0.2(5)
F2 C10 C11 C12 . -177.1(3)
C9 C10 C11 C12 . 3.2(4)
F2 C10 C11 B1 . -0.5(5)
C9 C10 C11 B1 . 179.8(3)
C10 C11 C12 F3 . 176.6(3)
B1 C11 C12 F3 . -0.4(4)
C10 C11 C12 C13 . -2.7(4)
B1 C11 C12 C13 . -179.8(3)
F3 C12 C13 F4 . 1.1(4)
C11 C12 C13 F4 . -179.5(3)
F3 C12 C13 C8 . 179.9(3)
C11 C12 C13 C8 . -0.8(5)
C9 C8 C13 F4 . -177.4(3)
C7 C8 C13 F4 . 4.5(5)
C9 C8 C13 C12 . 3.8(5)
C7 C8 C13 C12 . -174.3(3)
C18 N2 C14 C15 . 1.2(5)
Cu1 N2 C14 C15 5_554 172.2(3)
N2 C14 C15 C16 . -0.7(5)
C14 C15 C16 C17 . -0.2(5)
C14 C15 C16 C19 . 179.4(3)
C15 C16 C17 C18 . 0.5(5)
C19 C16 C17 C18 . -179.1(3)
C14 N2 C18 C17 . -0.8(5)
Cu1 N2 C18 C17 5_554 -173.4(3)
C16 C17 C18 N2 . 0.0(5)
C26 C21 C22 F5 . -177.2(3)
C20 C21 C22 F5 . 4.4(5)
C26 C21 C22 C23 . 3.3(5)
C20 C21 C22 C23 . -175.1(3)
F5 C22 C23 F6 . -0.3(4)
C21 C22 C23 F6 . 179.2(3)
F5 C22 C23 C24 . -179.1(3)
C21 C22 C23 C24 . 0.4(5)
F6 C23 C24 C25 . 176.8(3)
C22 C23 C24 C25 . -4.5(5)
F6 C23 C24 B1 . 4.3(5)
C22 C23 C24 B1 . -176.9(3)
C23 C24 C25 F7 . -175.1(3)
B1 C24 C25 F7 . -2.2(4)
C23 C24 C25 C26 . 5.2(5)
B1 C24 C25 C26 . 178.0(3)
F7 C25 C26 F8 . -2.4(5)
C24 C25 C26 F8 . 177.4(3)
F7 C25 C26 C21 . 178.5(3)
C24 C25 C26 C21 . -1.7(5)
C22 C21 C26 F8 . 178.2(3)
C20 C21 C26 F8 . -3.4(5)
C22 C21 C26 C25 . -2.7(5)
C20 C21 C26 C25 . 175.7(3)
C31 N3 C27 C28 . -1.2(5)
Cu1 N3 C27 C28 1_565 171.8(2)
N3 C27 C28 C29 . -0.4(5)
C27 C28 C29 C30 . 1.1(5)
C27 C28 C29 C32 . -176.7(3)
C28 C29 C30 C31 . -0.2(5)
C32 C29 C30 C31 . 177.6(3)
C27 N3 C31 C30 . 2.2(5)
Cu1 N3 C31 C30 1_565 -171.6(3)
C29 C30 C31 N3 . -1.5(5)
C39 C34 C35 F9 . 180.0(3)
C33 C34 C35 F9 . 3.9(5)
C39 C34 C35 C36 . -0.3(5)
C33 C34 C35 C36 . -176.4(3)
F9 C35 C36 F10 . -3.4(4)
C34 C35 C36 F10 . 176.9(3)
F9 C35 C36 C37 . 177.1(3)
C34 C35 C36 C37 . -2.6(5)
C35 C36 C37 C38 . 3.5(5)
F10 C36 C37 C38 . -176.0(3)
C35 C36 C37 B1 . -179.5(3)
F10 C36 C37 B1 . 1.0(4)
C36 C37 C38 F11 . 178.4(3)
B1 C37 C38 F11 . 1.5(5)
C36 C37 C38 C39 . -1.7(5)
B1 C37 C38 C39 . -178.7(3)
F11 C38 C39 F12 . 0.2(5)
C37 C38 C39 F12 . -179.6(3)
F11 C38 C39 C34 . 179.0(3)
C37 C38 C39 C34 . -0.9(5)
C35 C34 C39 F12 . -179.3(3)
C33 C34 C39 F12 . -3.1(5)
C35 C34 C39 C38 . 2.0(5)
C33 C34 C39 C38 . 178.2(3)
C44 N4 C40 C41 . 0.0(6)
Cu1 N4 C40 C41 5_454 -175.6(4)
N4 C40 C41 C42 . 1.5(7)
C40 C41 C42 C43 . -2.0(6)
C40 C41 C42 C45 . 178.0(4)
C41 C42 C43 C44 . 1.2(5)
C45 C42 C43 C44 . -178.8(3)
C40 N4 C44 C43 . -0.8(6)
Cu1 N4 C44 C43 5_454 174.8(3)
C42 C43 C44 N4 . 0.2(6)
C52 C47 C48 F13 . -179.5(3)
C46 C47 C48 F13 . -1.8(5)
C52 C47 C48 C49 . -0.4(5)
C46 C47 C48 C49 . 177.3(3)
F13 C48 C49 F14 . -1.1(5)
C47 C48 C49 F14 . 179.8(3)
F13 C48 C49 C50 . 177.1(3)
C47 C48 C49 C50 . -2.0(5)
F14 C49 C50 C51 . -178.2(3)
C48 C49 C50 C51 . 3.7(5)
F14 C49 C50 B1 . -2.5(5)
C48 C49 C50 B1 . 179.4(3)
C49 C50 C51 C52 . -3.4(5)
B1 C50 C51 C52 . -179.7(3)
C49 C50 C51 F15 . 178.0(3)
B1 C50 C51 F15 . 1.8(4)
F15 C51 C52 F16 . -0.1(4)
C50 C51 C52 F16 . -178.8(3)
F15 C51 C52 C47 . 179.9(3)
C50 C51 C52 C47 . 1.3(5)
C48 C47 C52 C51 . 0.7(5)
C46 C47 C52 C51 . -177.1(3)
C48 C47 C52 F16 . -179.2(3)
C46 C47 C52 F16 . 2.9(5)
C36 C37 B1 C50 . 161.9(3)
C38 C37 B1 C50 . -21.5(4)
C36 C37 B1 C11 . 48.2(4)
C38 C37 B1 C11 . -135.2(3)
C36 C37 B1 C24 . -73.6(3)
C38 C37 B1 C24 . 103.0(3)
C49 C50 B1 C37 . 130.7(3)
C51 C50 B1 C37 . -53.8(4)
C49 C50 B1 C11 . -107.0(4)
C51 C50 B1 C11 . 68.5(3)
C49 C50 B1 C24 . 14.0(4)
C51 C50 B1 C24 . -170.4(3)
C10 C11 B1 C37 . 13.1(4)
C12 C11 B1 C37 . -170.4(3)
C10 C11 B1 C50 . -106.4(3)
C12 C11 B1 C50 . 70.2(3)
C10 C11 B1 C24 . 129.8(3)
C12 C11 B1 C24 . -53.7(3)
C25 C24 B1 C37 . -70.6(4)
C23 C24 B1 C37 . 101.4(3)
C25 C24 B1 C50 . 50.5(4)
C23 C24 B1 C50 . -137.4(3)
C25 C24 B1 C11 . 165.5(3)
C23 C24 B1 C11 . -22.4(4)
