#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:11:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179680 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000282.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_7000282
loop_
_publ_author_name
'Born, Karin'
'Comba, Peter'
'Kerscher, Marion'
'Linti, Gerald'
'Pritzkow, Hans'
'Rohwer, Heidi'
_publ_section_title
;
 Distortional isomerism with copper(i) complexes of
 3,7-diazabicyclo[3.3.1]nonane derivatives
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              362
_journal_page_last               367
_journal_paper_doi               10.1039/b810833a
_journal_year                    2009
_chemical_formula_moiety         'C27 H33 Cu N5 O5, C2 H3 N, B F4'
_chemical_formula_sum            'C29 H36 B Cu F4 N6 O5'
_chemical_formula_weight         698.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.033(1)
_cell_angle_beta                 92.746(1)
_cell_angle_gamma                106.976(1)
_cell_formula_units_Z            2
_cell_length_a                   11.5878(5)
_cell_length_b                   12.1369(6)
_cell_length_c                   13.2896(6)
_cell_measurement_temperature    103(2)
_cell_volume                     1572.18(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26361
_diffrn_reflns_theta_full        32.01
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²+0.6817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                9472
_reflns_number_total             10545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810833a.txt
_cod_data_source_block           co210
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1572.17(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000282
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.403256(12) 0.555121(13) 0.824752(12) 0.01591(4) Uani 1 1 d . A 1
F1 F 0.18548(9) 0.74243(11) 0.53549(10) 0.0412(2) Uani 1 1 d . B 1
F2 F 0.22194(9) 0.85387(11) 0.43553(10) 0.0424(2) Uani 1 1 d . B 1
F3 F 0.08525(13) 0.88050(13) 0.54943(13) 0.0640(4) Uani 1 1 d . B 1
F4 F 0.03697(12) 0.69105(14) 0.38996(11) 0.0651(4) Uani 1 1 d . B 1
O1 O 0.80706(8) 0.87985(8) 0.79508(8) 0.01972(16) Uani 1 1 d . A 1
O2 O 0.69408(9) 0.59894(9) 0.53422(8) 0.02255(17) Uani 1 1 d . A 1
O3 O 0.83937(8) 0.62394(8) 0.66907(7) 0.01848(16) Uani 1 1 d . A 1
O4 O 0.69393(8) 1.07974(8) 1.01751(8) 0.02119(17) Uani 1 1 d . A 1
O5 O 0.84294(8) 1.00495(8) 1.04426(8) 0.01921(16) Uani 1 1 d . A 1
N1 N 0.60183(8) 0.62051(8) 0.89324(8) 0.01236(15) Uani 1 1 d . A 1
N2 N 0.46190(8) 0.70177(9) 0.76676(8) 0.01370(15) Uani 1 1 d . A 1
N3 N 0.44916(9) 0.40234(9) 0.70163(8) 0.01558(16) Uani 1 1 d . A 1
N4 N 0.47980(9) 0.76376(9) 1.05894(8) 0.01486(16) Uani 1 1 d . A 1
N5 N 0.23901(10) 0.52918(10) 0.84811(9) 0.02063(19) Uani 1 1 d . A 1
N6 N 0.03904(14) 0.24234(16) 0.91288(15) 0.0434(3) Uani 1 1 d . C 1
B1 B 0.13157(14) 0.79045(15) 0.47694(14) 0.0263(3) Uani 1 1 d . B 1
C1 C 0.65090(9) 0.57598(10) 0.78667(9) 0.01270(17) Uani 1 1 d . A 1
C2 C 0.65885(9) 0.66297(10) 0.72659(9) 0.01313(17) Uani 1 1 d . A 1
C3 C 0.53322(10) 0.65937(11) 0.67716(9) 0.01524(18) Uani 1 1 d . A 1
C4 C 0.53146(10) 0.83497(10) 0.86032(9) 0.01425(17) Uani 1 1 d . A 1
C5 C 0.66037(9) 0.84774(9) 0.91172(9) 0.01253(17) Uani 1 1 d . A 1
C6 C 0.66175(9) 0.76278(10) 0.97182(9) 0.01237(17) Uani 1 1 d . A 1
C7 C 0.72429(10) 0.80626(10) 0.81185(9) 0.01370(17) Uani 1 1 d . A 1
C8 C 0.63171(10) 0.55157(10) 0.95401(10) 0.01621(19) Uani 1 1 d . A 1
C9 C 0.57112(10) 0.43539(10) 0.70231(9) 0.01412(18) Uani 1 1 d . A 1
C10 C 0.37296(10) 0.28185(11) 0.62364(10) 0.01763(19) Uani 1 1 d . A 1
C11 C 0.41792(11) 0.19253(11) 0.54319(10) 0.0200(2) Uani 1 1 d . A 1
C12 C 0.54317(11) 0.22652(11) 0.54498(10) 0.0199(2) Uani 1 1 d . A 1
C13 C 0.62213(11) 0.35026(11) 0.62697(10) 0.01752(19) Uani 1 1 d . A 1
C14 C 0.23862(11) 0.24726(13) 0.62685(12) 0.0246(2) Uani 1 1 d . A 1
C15 C 0.73060(10) 0.62389(10) 0.63075(10) 0.01589(18) Uani 1 1 d . A 1
C16 C 0.91726(12) 0.59416(15) 0.58534(12) 0.0260(3) Uani 1 1 d . A 1
C17 C 0.34714(11) 0.70409(12) 0.71513(10) 0.0196(2) Uani 1 1 d . A 1
C18 C 0.73217(10) 0.99141(10) 0.99686(9) 0.01506(18) Uani 1 1 d . A 1
C19 C 0.91958(13) 1.13702(13) 1.12775(14) 0.0294(3) Uani 1 1 d . A 1
C20 C 0.60346(10) 0.80685(10) 1.07646(9) 0.01409(18) Uani 1 1 d . A 1
C21 C 0.42677(11) 0.80737(11) 1.14991(10) 0.01711(19) Uani 1 1 d . A 1
C22 C 0.49672(13) 0.89626(12) 1.25978(10) 0.0228(2) Uani 1 1 d . A 1
C23 C 0.62378(13) 0.93911(13) 1.27725(11) 0.0260(2) Uani 1 1 d . A 1
C24 C 0.67917(11) 0.89344(12) 1.18422(10) 0.0204(2) Uani 1 1 d . A 1
C25 C 0.28879(12) 0.75623(14) 1.12956(12) 0.0237(2) Uani 1 1 d . A 1
C26 C 0.13749(11) 0.51687(12) 0.85001(11) 0.0224(2) Uani 1 1 d . A 1
C27 C 0.00903(13) 0.50453(17) 0.85544(16) 0.0337(3) Uani 1 1 d . A 1
C28 C 0.00128(13) 0.16393(15) 0.81951(14) 0.0294(3) Uani 1 1 d . C 1
C29 C -0.04648(16) 0.06608(16) 0.70059(14) 0.0318(3) Uani 1 1 d . C 1
H1 H 0.7330(15) 0.5792(15) 0.8037(13) 0.015(3) Uiso 1 1 d . D 1
H3A H 0.5484(16) 0.7135(17) 0.6422(15) 0.020(4) Uiso 1 1 d . E 1
H3B H 0.4869(15) 0.5737(16) 0.6174(14) 0.017(4) Uiso 1 1 d . F 1
H4A H 0.5440(16) 0.8981(17) 0.8313(15) 0.022(4) Uiso 1 1 d . G 1
H4B H 0.4853(15) 0.8580(16) 0.9184(14) 0.016(4) Uiso 1 1 d . H 1
H6 H 0.7449(15) 0.7774(16) 0.9978(14) 0.016(4) Uiso 1 1 d . I 1
H8A H 0.5890(16) 0.4583(17) 0.9055(15) 0.022(4) Uiso 1 1 d . J 1
H8B H 0.7174(16) 0.5720(16) 0.9706(14) 0.019(4) Uiso 1 1 d . K 1
H8C H 0.6035(16) 0.5794(17) 1.0244(15) 0.021(4) Uiso 1 1 d . L 1
H11 H 0.3639(18) 0.1109(19) 0.4916(16) 0.028(5) Uiso 1 1 d . M 1
H12 H 0.5752(15) 0.1654(16) 0.4913(14) 0.017(4) Uiso 1 1 d . N 1
H13 H 0.7054(17) 0.3743(17) 0.6307(15) 0.024(4) Uiso 1 1 d . O 1
H14A H 0.207(2) 0.299(2) 0.612(2) 0.045(6) Uiso 1 1 d . P 1
H14B H 0.2286(18) 0.2659(19) 0.7020(17) 0.030(5) Uiso 1 1 d . Q 1
H14C H 0.194(2) 0.156(2) 0.576(2) 0.050(6) Uiso 1 1 d . R 1
H16A H 0.994(2) 0.608(2) 0.6283(18) 0.038(5) Uiso 1 1 d . S 1
H16B H 0.926(2) 0.653(2) 0.559(2) 0.045(6) Uiso 1 1 d . T 1
H16C H 0.883(2) 0.510(2) 0.5315(19) 0.043(6) Uiso 1 1 d . U 1
H17A H 0.3005(16) 0.6193(17) 0.6551(15) 0.021(4) Uiso 1 1 d . V 1
H17B H 0.2985(17) 0.7322(18) 0.7747(16) 0.025(4) Uiso 1 1 d . W 1
H17C H 0.3658(17) 0.7654(18) 0.6854(16) 0.027(4) Uiso 1 1 d . X 1
H19A H 0.876(2) 1.170(2) 1.185(2) 0.045(6) Uiso 1 1 d . Y 1
H19B H 0.9917(18) 1.1312(19) 1.1572(17) 0.030(5) Uiso 1 1 d . Z 1
H19C H 0.938(2) 1.187(2) 1.094(2) 0.047(6) Uiso 1 1 d . A 1
H22 H 0.4583(17) 0.9226(18) 1.3210(16) 0.027(5) Uiso 1 1 d . B 1
H23 H 0.6727(18) 0.9950(19) 1.3504(17) 0.031(5) Uiso 1 1 d . C 1
H24 H 0.7635(17) 0.9176(18) 1.1923(16) 0.025(4) Uiso 1 1 d . D 1
H25A H 0.255(2) 0.776(2) 1.0769(19) 0.043(6) Uiso 1 1 d . E 1
H25B H 0.263(2) 0.786(2) 1.199(2) 0.047(6) Uiso 1 1 d . F 1
H25C H 0.261(2) 0.662(2) 1.095(2) 0.046(6) Uiso 1 1 d . G 1
H27A H 0.006(2) 0.579(2) 0.923(2) 0.047(6) Uiso 1 1 d . H 1
H27B H -0.028(3) 0.494(3) 0.787(3) 0.070(9) Uiso 1 1 d . I 1
H27C H -0.028(2) 0.428(3) 0.860(2) 0.058(7) Uiso 1 1 d . J 1
H29A H -0.019(3) 0.004(3) 0.683(3) 0.086(10) Uiso 1 1 d . K 1
H29B H -0.130(3) 0.030(3) 0.687(3) 0.086(10) Uiso 1 1 d . L 1
H29C H -0.037(3) 0.097(3) 0.649(3) 0.095(11) Uiso 1 1 d . M 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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N3 120.95(4) . . ?
N5 Cu1 N2 110.76(4) . . ?
N3 Cu1 N2 100.85(4) . . ?
N5 Cu1 N1 150.09(4) . . ?
N3 Cu1 N1 79.35(3) . . ?
N2 Cu1 N1 83.62(3) . . ?
C15 O3 C16 115.26(10) . . ?
C18 O5 C19 115.76(9) . . ?
C6 N1 C1 112.83(8) . . ?
C6 N1 C8 106.83(8) . . ?
C1 N1 C8 106.53(8) . . ?
C6 N1 Cu1 115.34(6) . . ?
C1 N1 Cu1 101.68(6) . . ?
C8 N1 Cu1 113.38(6) . . ?
C3 N2 C4 111.34(8) . . ?
C3 N2 C17 108.50(9) . . ?
C4 N2 C17 108.13(8) . . ?
C3 N2 Cu1 109.26(6) . . ?
C4 N2 Cu1 113.57(7) . . ?
C17 N2 Cu1 105.78(7) . . ?
C10 N3 C9 118.82(10) . . ?
C10 N3 Cu1 128.24(8) . . ?
C9 N3 Cu1 112.92(7) . . ?
C20 N4 C21 118.26(10) . . ?
C26 N5 Cu1 170.67(11) . . ?
F4 B1 F3 108.56(14) . . ?
F4 B1 F1 110.33(14) . . ?
F3 B1 F1 110.09(14) . . ?
F4 B1 F2 111.38(14) . . ?
F3 B1 F2 107.92(13) . . ?
F1 B1 F2 108.52(11) . . ?
N1 C1 C9 109.70(8) . . ?
N1 C1 C2 114.02(8) . . ?
C9 C1 C2 108.81(8) . . ?
N1 C1 H1 109.8(10) . . ?
C9 C1 H1 108.7(9) . . ?
C2 C1 H1 105.6(10) . . ?
C7 C2 C15 108.74(8) . . ?
C7 C2 C3 103.52(8) . . ?
C15 C2 C3 108.91(9) . . ?
C7 C2 C1 110.43(8) . . ?
C15 C2 C1 109.79(8) . . ?
C3 C2 C1 115.15(8) . . ?
N2 C3 C2 111.46(9) . . ?
N2 C3 H3A 110.9(11) . . ?
C2 C3 H3A 108.2(11) . . ?
N2 C3 H3B 110.2(10) . . ?
C2 C3 H3B 110.3(10) . . ?
H3A C3 H3B 105.6(14) . . ?
N2 C4 C5 112.55(8) . . ?
N2 C4 H4A 109.7(10) . . ?
C5 C4 H4A 107.2(11) . . ?
N2 C4 H4B 109.5(10) . . ?
C5 C4 H4B 110.0(10) . . ?
H4A C4 H4B 107.7(14) . . ?
C7 C5 C18 108.62(8) . . ?
C7 C5 C4 105.35(8) . . ?
C18 C5 C4 109.22(8) . . ?
C7 C5 C6 108.67(8) . . ?
C18 C5 C6 108.82(8) . . ?
C4 C5 C6 115.93(8) . . ?
N1 C6 C20 111.46(8) . . ?
N1 C6 C5 112.73(8) . . ?
C20 C6 C5 109.89(8) . . ?
N1 C6 H6 107.1(10) . . ?
C20 C6 H6 107.5(10) . . ?
C5 C6 H6 107.9(10) . . ?
O1 C7 C5 124.81(10) . . ?
O1 C7 C2 123.98(10) . . ?
C5 C7 C2 110.69(8) . . ?
N1 C8 H8A 107.8(11) . . ?
N1 C8 H8B 110.2(10) . . ?
H8A C8 H8B 111.5(15) . . ?
N1 C8 H8C 109.2(10) . . ?
H8A C8 H8C 109.6(15) . . ?
H8B C8 H8C 108.5(15) . . ?
N3 C9 C13 122.88(10) . . ?
N3 C9 C1 116.19(9) . . ?
C13 C9 C1 120.84(9) . . ?
N3 C10 C11 121.21(10) . . ?
N3 C10 C14 117.48(10) . . ?
C11 C10 C14 121.30(10) . . ?
C12 C11 C10 119.69(10) . . ?
C12 C11 H11 121.0(12) . . ?
C10 C11 H11 119.2(12) . . ?
C11 C12 C13 119.03(10) . . ?
C11 C12 H12 120.4(10) . . ?
C13 C12 H12 120.6(10) . . ?
C9 C13 C12 118.32(10) . . ?
C9 C13 H13 121.1(11) . . ?
C12 C13 H13 120.6(11) . . ?
C10 C14 H14A 110.9(15) . . ?
C10 C14 H14B 109.5(12) . . ?
H14A C14 H14B 104.0(19) . . ?
C10 C14 H14C 111.1(14) . . ?
H14A C14 H14C 112(2) . . ?
H14B C14 H14C 108.8(18) . . ?
O2 C15 O3 124.87(10) . . ?
O2 C15 C2 124.00(10) . . ?
O3 C15 C2 111.12(9) . . ?
O3 C16 H16A 104.6(13) . . ?
O3 C16 H16B 106.2(15) . . ?
H16A C16 H16B 111.6(19) . . ?
O3 C16 H16C 109.2(14) . . ?
H16A C16 H16C 109.9(18) . . ?
H16B C16 H16C 115(2) . . ?
N2 C17 H17A 109.7(11) . . ?
N2 C17 H17B 109.0(11) . . ?
H17A C17 H17B 109.7(15) . . ?
N2 C17 H17C 110.6(11) . . ?
H17A C17 H17C 109.4(15) . . ?
H17B C17 H17C 108.3(15) . . ?
O4 C18 O5 124.91(10) . . ?
O4 C18 C5 124.58(10) . . ?
O5 C18 C5 110.51(9) . . ?
O5 C19 H19A 108.7(15) . . ?
O5 C19 H19B 106.5(12) . . ?
H19A C19 H19B 111.8(18) . . ?
O5 C19 H19C 109.8(15) . . ?
H19A C19 H19C 109(2) . . ?
H19B C19 H19C 110.5(19) . . ?
N4 C20 C24 123.07(10) . . ?
N4 C20 C6 117.54(9) . . ?
C24 C20 C6 119.33(10) . . ?
N4 C21 C22 121.78(11) . . ?
N4 C21 C25 117.70(10) . . ?
C22 C21 C25 120.52(11) . . ?
C23 C22 C21 119.60(11) . . ?
C23 C22 H22 120.2(12) . . ?
C21 C22 H22 120.1(12) . . ?
C22 C23 C24 118.98(11) . . ?
C22 C23 H23 121.3(12) . . ?
C24 C23 H23 119.7(13) . . ?
C23 C24 C20 118.29(11) . . ?
C23 C24 H24 121.8(12) . . ?
C20 C24 H24 119.9(12) . . ?
C21 C25 H25A 110.2(14) . . ?
C21 C25 H25B 110.1(15) . . ?
H25A C25 H25B 114.4(19) . . ?
C21 C25 H25C 108.5(14) . . ?
H25A C25 H25C 106.3(19) . . ?
H25B C25 H25C 107(2) . . ?
N5 C26 C27 178.41(15) . . ?
C26 C27 H27A 109.2(14) . . ?
C26 C27 H27B 107(2) . . ?
H27A C27 H27B 115(2) . . ?
C26 C27 H27C 107.1(16) . . ?
H27A C27 H27C 110(2) . . ?
H27B C27 H27C 108(2) . . ?
N6 C28 C29 179.09(17) . . ?
C28 C29 H29A 111(2) . . ?
C28 C29 H29B 110(2) . . ?
H29A C29 H29B 107(3) . . ?
C28 C29 H29C 115(2) . . ?
H29A C29 H29C 111(3) . . ?
H29B C29 H29C 101(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 N5 1.9001(11) . ?
Cu1 N3 2.0964(10) . ?
Cu1 N2 2.1844(9) . ?
Cu1 N1 2.2027(9) . ?
F1 B1 1.3782(19) . ?
F2 B1 1.3957(19) . ?
F3 B1 1.3706(18) . ?
F4 B1 1.3695(18) . ?
O1 C7 1.2093(13) . ?
O2 C15 1.2036(15) . ?
O3 C15 1.3364(14) . ?
O3 C16 1.4549(14) . ?
O4 C18 1.2049(13) . ?
O5 C18 1.3341(13) . ?
O5 C19 1.4499(15) . ?
N1 C6 1.4839(13) . ?
N1 C1 1.4852(13) . ?
N1 C8 1.4859(14) . ?
N2 C3 1.4732(14) . ?
N2 C4 1.4792(14) . ?
N2 C17 1.4803(14) . ?
N3 C10 1.3492(14) . ?
N3 C9 1.3502(14) . ?
N4 C20 1.3433(14) . ?
N4 C21 1.3486(14) . ?
N5 C26 1.1448(16) . ?
N6 C28 1.142(2) . ?
C1 C9 1.5243(14) . ?
C1 C2 1.5657(15) . ?
C1 H1 0.953(16) . ?
C2 C7 1.5170(14) . ?
C2 C15 1.5297(15) . ?
C2 C3 1.5487(15) . ?
C3 H3A 0.942(17) . ?
C3 H3B 0.953(17) . ?
C4 C5 1.5479(14) . ?
C4 H4A 0.979(18) . ?
C4 H4B 0.948(17) . ?
C5 C7 1.5129(15) . ?
C5 C18 1.5309(14) . ?
C5 C6 1.5598(14) . ?
C6 C20 1.5245(15) . ?
C6 H6 0.946(17) . ?
C8 H8A 0.972(18) . ?
C8 H8B 0.940(17) . ?
C8 H8C 0.955(18) . ?
C9 C13 1.3872(15) . ?
C10 C11 1.3984(16) . ?
C10 C14 1.4973(17) . ?
C11 C12 1.3841(17) . ?
C11 H11 0.919(19) . ?
C12 C13 1.3948(15) . ?
C12 H12 0.959(17) . ?
C13 H13 0.915(18) . ?
C14 H14A 0.91(2) . ?
C14 H14B 0.94(2) . ?
C14 H14C 0.96(2) . ?
C16 H16A 0.96(2) . ?
C16 H16B 0.90(2) . ?
C16 H16C 0.90(2) . ?
C17 H17A 0.949(18) . ?
C17 H17B 0.990(19) . ?
C17 H17C 0.963(19) . ?
C19 H19A 0.93(2) . ?
C19 H19B 0.94(2) . ?
C19 H19C 0.89(2) . ?
C20 C24 1.3947(15) . ?
C21 C22 1.3951(17) . ?
C21 C25 1.4989(17) . ?
C22 C23 1.381(2) . ?
C22 H22 0.923(19) . ?
C23 C24 1.3892(18) . ?
C23 H23 0.93(2) . ?
C24 H24 0.921(19) . ?
C25 H25A 0.93(2) . ?
C25 H25B 0.93(2) . ?
C25 H25C 0.96(2) . ?
C26 C27 1.4604(18) . ?
C27 H27A 0.97(2) . ?
C27 H27B 0.92(3) . ?
C27 H27C 0.93(3) . ?
C28 C29 1.449(2) . ?
C29 H29A 0.85(3) . ?
C29 H29B 0.91(4) . ?
C29 H29C 0.92(4) . ?
