#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:53:51 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/05/7700502.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_7700502
loop_
_publ_author_name
'Woodhouse, Sidney S.'
'De Silva, D Nirosha T'
'Jameson, Geoffrey B.'
'Cutler, Daniel J.'
'Sanz, Sergio'
'Brechin, Euan K.'
'Davies, Casey G.'
'Jameson, Guy N. L.'
'Plieger, Paul G.'
_publ_section_title
;
 New salicylaldoximato-borate ligands resulting from anion hydrolysis and
 their respective copper and iron complexes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11872
_journal_page_last               11881
_journal_paper_doi               10.1039/c9dt01968e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 H64 B2 Cl2 Cu2 F4 N4 O10'
_chemical_formula_sum            'C48 H64 B2 Cl2 Cu2 F4 N4 O10'
_chemical_formula_weight         1152.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-07-03 deposited with the CCDC.    2019-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                104.670(7)
_cell_angle_beta                 95.931(7)
_cell_angle_gamma                110.168(8)
_cell_formula_units_Z            1
_cell_length_a                   10.0416(13)
_cell_length_b                   10.2816(14)
_cell_length_c                   13.6830(15)
_cell_measurement_reflns_used    147
_cell_measurement_temperature    103
_cell_measurement_theta_max      57.84
_cell_measurement_theta_min      4.8
_cell_volume                     1254.2(3)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Rigaku-Spider X-ray diffractometer comprising a Rigaku MM007 microfocus copper rotating-anode generator, high flux Osmic monochromating and focusing multilayer mirror optics and a curved image-plate detector.'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1932
_diffrn_reflns_av_unetI/netI     0.4606
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11410
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        58.909
_diffrn_reflns_theta_max         58.909
_diffrn_reflns_theta_min         3.415
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.431092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       irregular
_exptl_crystal_F_000             598
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'MeOH / Et2O vapour diffusion'
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.2426
_refine_ls_R_factor_gt           0.0838
_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)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1003
_reflns_number_total             3489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01968e1.cif
_cod_data_source_block           C3
_cod_depositor_comments
'Adding full bibliography for 7700501--7700503.cif.'
_cod_database_code               7700502
_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. Others
 Fixed Uiso: H5(0.058) H10A(0.102) H10B(0.102) H10C(0.102) H11A(0.068)
 H11B(0.068) H0AA(0.063) H5A(0.104) H5B(0.104) H5C(0.104) H7A(0.057) H7B(0.057)
 H1AA(0.099) H1AB(0.099) H1AC(0.099) H16A(0.091) H16B(0.091) H16C(0.091)
 H18(0.059) H20(0.075) H24(0.077) H26(0.066) H27A(0.067) H27B(0.067) H29(0.066)
 H32(0.077) H36A(0.094) H36B(0.094) H36C(0.094) H37(0.073) H39A(0.074)
 H39B(0.074)
 Fixed X: H5(0.2518) H10A(0.3778) H10B(0.4942) H10C(0.5059) H11A(0.0669) H11B(-
 0.0036) H0AA(0.4552) H5A(0.9043) H5B(0.9229) H5C(0.9375) H7A(0.2469)
 H7B(0.2856) H1AA(0.7383) H1AB(0.6034) H1AC(0.7591) H16A(0.5092) H16B(0.3736)
 H16C(0.3942) H18(0.8337) H20(0.0425) H24(-0.271) H26(0.8562) H27A(0.1314)
 H27B(0.2804) H29(-0.1578) H32(-0.2966) H36A(0.6541) H36B(0.5425) H36C(0.6837)
 H37(-0.1014) H39A(0.0847) H39B(0.0172)
 Fixed Y: H5(0.0724) H10A(0.1959) H10B(0.3465) H10C(0.2016) H11A(-0.1612)
 H11B(-0.0467) H0AA(0.1436) H5A(0.5023) H5B(0.4619) H5C(0.3638) H7A(-0.0175)
 H7B(-0.0992) H1AA(0.2518) H1AB(0.1459) H1AC(0.1528) H16A(0.459) H16B(0.3832)
 H16C(0.5292) H18(0.3428) H20(-0.2754) H24(-0.2655) H26(0.3286) H27A(0.1536)
 H27B(0.2506) H29(-0.0087) H32(-0.0823) H36A(0.4987) H36B(0.3633) H36C(0.466)
 H37(-0.3584) H39A(0.3185) H39B(0.1745)
 Fixed Z: H5(0.8766) H10A(1.264) H10B(1.3344) H10C(1.3431) H11A(0.8077)
 H11B(0.8404) H0AA(0.6275) H5A(0.7339) H5B(0.6191) H5C(0.6872) H7A(0.6638)
 H7B(0.7379) H1AA(0.4841) H1AB(0.5116) H1AC(0.5498) H16A(1.0956) H16B(1.1379)
 H16C(1.1137) H18(0.8302) H20(0.6197) H24(0.4208) H26(1.0078) H27A(0.719)
 H27B(0.7954) H29(0.7152) H32(0.5508) H36A(0.6733) H36B(0.5844) H36C(0.5611)
 H37(0.4585) H39A(0.8337) H39B(0.861)
;
_olex2_date_sample_completion    2018-05-31
_olex2_date_sample_data_collection 2018-05-30
_olex2_date_sample_submission    2018-05-30
_olex2_exptl_crystal_mounting_method 'MiTeGen mylar loop'
_olex2_submission_original_sample_id L3Cu
_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
Cu1 Cu 0.49202(16) 0.14678(18) 1.07008(11) 0.0529(7) Uani 1 1 d . .
Cl1 Cl 0.2517(3) 0.0600(3) 1.06564(18) 0.0558(10) Uani 1 1 d . .
F2 F 0.7875(6) 0.3780(6) 1.3403(4) 0.0541(19) Uani 1 1 d . .
O4 O 0.4543(7) 0.0603(8) 0.9233(4) 0.048(2) Uani 1 1 d . .
F5 F 0.6983(6) 0.5017(8) 1.2535(4) 0.063(2) Uani 1 1 d . .
O8 O 0.7880(7) 0.3273(8) 1.1652(5) 0.053(2) Uani 1 1 d . .
O9 O 0.5646(8) 0.2497(8) 1.2194(5) 0.045(2) Uani 1 1 d . .
O11 O 0.3265(8) 0.3561(9) 0.9865(5) 0.058(2) Uani 1 1 d . .
C1 C 0.5204(12) 0.1292(12) 0.8606(8) 0.042(3) Uani 1 1 d . U
O0AA O 0.1237(8) 0.3718(9) 1.0419(6) 0.074(3) Uani 1 1 d . .
N5 N 0.1990(9) 0.0453(11) 0.8054(5) 0.048(3) Uani 1 1 d . .
H5 H 0.2518 0.0724 0.8766 0.058 Uiso 1 1 calc R .
C2AA C 0.4470(12) 0.1024(13) 0.7620(8) 0.051(3) Uani 1 1 d . U
C10 C 0.4785(12) 0.2483(13) 1.2966(8) 0.068(4) Uani 1 1 d . U
H10A H 0.3778 0.1959 1.2640 0.102 Uiso 1 1 calc GR .
H10B H 0.4942 0.3465 1.3344 0.102 Uiso 1 1 calc GR .
H10C H 0.5059 0.2016 1.3431 0.102 Uiso 1 1 calc GR .
C11 C 0.0501(11) -0.0806(13) 0.7918(7) 0.057(3) Uani 1 1 d . U
H11A H 0.0669 -0.1612 0.8077 0.068 Uiso 1 1 calc R .
H11B H -0.0036 -0.0467 0.8404 0.068 Uiso 1 1 calc R .
C0AA C 0.5104(12) 0.1636(13) 0.6923(8) 0.053(3) Uani 1 1 d . U
H0AA H 0.4552 0.1436 0.6275 0.063 Uiso 1 1 calc R .
N3 N 0.6915(9) 0.2655(10) 1.0709(7) 0.049(3) Uani 1 1 d . .
C5 C 0.8875(11) 0.4234(13) 0.6726(8) 0.069(4) Uani 1 1 d . U
H5A H 0.9043 0.5023 0.7339 0.104 Uiso 1 1 calc GR .
H5B H 0.9229 0.4619 0.6191 0.104 Uiso 1 1 calc GR .
H5C H 0.9375 0.3638 0.6872 0.104 Uiso 1 1 calc GR .
C7 C 0.2887(11) -0.0052(12) 0.7343(7) 0.048(3) Uani 1 1 d . U
H7A H 0.2469 -0.0175 0.6638 0.057 Uiso 1 1 calc R .
H7B H 0.2856 -0.0992 0.7379 0.057 Uiso 1 1 calc R .
C3AA C 0.6577(12) 0.2562(13) 0.7171(8) 0.049(3) Uani 1 1 d . U
C1AA C 0.7041(11) 0.2086(13) 0.5359(7) 0.066(4) Uani 1 1 d . U
H1AA H 0.7383 0.2518 0.4841 0.099 Uiso 1 1 calc GR .
H1AB H 0.6034 0.1459 0.5116 0.099 Uiso 1 1 calc GR .
H1AC H 0.7591 0.1528 0.5498 0.099 Uiso 1 1 calc GR .
C13 C -0.0374(11) -0.1325(13) 0.6862(8) 0.047(3) Uani 1 1 d . U
C16 C 0.4079(11) 0.4390(12) 1.0926(7) 0.061(4) Uani 1 1 d . U
H16A H 0.5092 0.4590 1.0956 0.091 Uiso 1 1 calc GR .
H16B H 0.3736 0.3832 1.1379 0.091 Uiso 1 1 calc GR .
H16C H 0.3942 0.5292 1.1137 0.091 Uiso 1 1 calc GR .
C18 C 0.7350(11) 0.2851(12) 0.8130(8) 0.049(3) Uani 1 1 d . U
H18 H 0.8337 0.3428 0.8302 0.059 Uiso 1 1 calc R .
C20 C -0.0260(12) -0.2363(14) 0.6074(9) 0.063(4) Uani 1 1 d . U
H20 H 0.0425 -0.2754 0.6197 0.075 Uiso 1 1 calc R .
C22 C 0.6666(12) 0.2280(13) 0.8877(9) 0.052(3) Uani 1 1 d . U
C24 C -0.2138(13) -0.2313(14) 0.4869(8) 0.064(4) Uani 1 1 d . U
H24 H -0.2710 -0.2655 0.4208 0.077 Uiso 1 1 calc R .
C26 C 0.7557(12) 0.2827(12) 0.9955(9) 0.055(4) Uani 1 1 d . U
H26 H 0.8562 0.3286 1.0078 0.066 Uiso 1 1 calc R .
C27 C 0.1842(12) 0.1793(13) 0.7891(8) 0.056(4) Uani 1 1 d . U
H27A H 0.1314 0.1536 0.7190 0.067 Uiso 1 1 calc R .
H27B H 0.2804 0.2506 0.7954 0.067 Uiso 1 1 calc R .
C29 C -0.1445(12) -0.0777(13) 0.6627(8) 0.055(3) Uani 1 1 d . U
H29 H -0.1578 -0.0087 0.7152 0.066 Uiso 1 1 calc R .
C32 C -0.2300(12) -0.1230(14) 0.5646(9) 0.064(4) Uani 1 1 d . U
H32 H -0.2966 -0.0823 0.5508 0.077 Uiso 1 1 calc R .
C34 C 0.7228(12) 0.3304(13) 0.6364(8) 0.052(3) Uani 1 1 d . U
C36 C 0.6436(11) 0.4231(13) 0.6115(7) 0.063(4) Uani 1 1 d . U
H36A H 0.6541 0.4987 0.6733 0.094 Uiso 1 1 calc GR .
H36B H 0.5425 0.3633 0.5844 0.094 Uiso 1 1 calc GR .
H36C H 0.6837 0.4660 0.5611 0.094 Uiso 1 1 calc GR .
C37 C -0.1124(12) -0.2861(13) 0.5098(9) 0.061(4) Uani 1 1 d . U
H37 H -0.1014 -0.3584 0.4585 0.073 Uiso 1 1 calc R .
C39 C 0.1084(11) 0.2498(13) 0.8621(8) 0.062(4) Uani 1 1 d . U
H39A H 0.0847 0.3185 0.8337 0.074 Uiso 1 1 calc R .
H39B H 0.0172 0.1745 0.8610 0.074 Uiso 1 1 calc R .
B42 B 0.7090(16) 0.3670(19) 1.2447(11) 0.047(4) Uani 1 1 d . U
C44 C 0.1828(15) 0.3287(14) 0.9730(10) 0.062(4) Uani 1 1 d . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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_3
Cl1 Cu1 O4 100.7(2) 2_657
O4 Cu1 Cl1 90.0(2) .
O4 Cu1 O4 84.4(3) 2_657
O4 Cu1 O9 170.5(3) .
O4 Cu1 N3 90.8(3) .
O9 Cu1 Cl1 99.5(2) .
O9 Cu1 O4 94.6(2) 2_657
N3 Cu1 Cl1 165.4(3) .
N3 Cu1 O4 93.9(3) 2_657
N3 Cu1 O9 79.8(3) .
Cu1 O4 Cu1 95.6(3) 2_657
C1 O4 Cu1 123.4(7) .
C1 O4 Cu1 114.3(6) 2_657
N3 O8 B42 107.8(8) .
C10 O9 Cu1 126.0(6) .
C10 O9 B42 118.0(9) .
B42 O9 Cu1 113.6(7) .
C44 O11 C16 114.1(8) .
O4 C1 C2AA 120.2(10) .
O4 C1 C22 123.7(10) .
C2AA C1 C22 116.1(10) .
C11 N5 H5 107.6 .
C7 N5 H5 107.6 .
C7 N5 C11 110.8(8) .
C27 N5 H5 107.6 .
C27 N5 C11 113.2(8) .
C27 N5 C7 109.8(8) .
C1 C2AA C7 115.2(10) .
C0AA C2AA C1 123.1(11) .
C0AA C2AA C7 121.7(10) .
O9 C10 H10A 109.5 .
O9 C10 H10B 109.5 .
O9 C10 H10C 109.5 .
H10A C10 H10B 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
N5 C11 H11A 109.2 .
N5 C11 H11B 109.2 .
H11A C11 H11B 107.9 .
C13 C11 N5 112.2(8) .
C13 C11 H11A 109.2 .
C13 C11 H11B 109.2 .
C2AA C0AA H0AA 119.5 .
C2AA C0AA C3AA 121.0(10) .
C3AA C0AA H0AA 119.5 .
O8 N3 Cu1 116.8(6) .
C26 N3 Cu1 130.5(8) .
C26 N3 O8 112.1(9) .
H5A C5 H5B 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C34 C5 H5A 109.5 .
C34 C5 H5B 109.5 .
C34 C5 H5C 109.5 .
N5 C7 C2AA 112.3(8) .
N5 C7 H7A 109.1 .
N5 C7 H7B 109.1 .
C2AA C7 H7A 109.1 .
C2AA C7 H7B 109.1 .
H7A C7 H7B 107.9 .
C0AA C3AA C34 118.8(9) .
C18 C3AA C0AA 118.2(10) .
C18 C3AA C34 122.8(11) .
H1AA C1AA H1AB 109.5 .
H1AA C1AA H1AC 109.5 .
H1AB C1AA H1AC 109.5 .
C34 C1AA H1AA 109.5 .
C34 C1AA H1AB 109.5 .
C34 C1AA H1AC 109.5 .
C20 C13 C11 123.7(12) .
C20 C13 C29 116.0(11) .
C29 C13 C11 120.3(11) .
O11 C16 H16A 109.5 .
O11 C16 H16B 109.5 .
O11 C16 H16C 109.5 .
H16A C16 H16B 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C3AA C18 H18 119.6 .
C3AA C18 C22 120.8(11) .
C22 C18 H18 119.6 .
C13 C20 H20 118.7 .
C13 C20 C37 122.6(12) .
C37 C20 H20 118.7 .
C1 C22 C18 120.6(10) .
C1 C22 C26 122.7(11) .
C18 C22 C26 116.7(11) .
C32 C24 H24 120.5 .
C37 C24 H24 120.5 .
C37 C24 C32 118.9(11) .
N3 C26 C22 119.3(11) .
N3 C26 H26 120.4 .
C22 C26 H26 120.4 .
N5 C27 H27A 108.4 .
N5 C27 H27B 108.4 .
N5 C27 C39 115.6(9) .
H27A C27 H27B 107.4 .
C39 C27 H27A 108.4 .
C39 C27 H27B 108.4 .
C13 C29 H29 118.7 .
C32 C29 C13 122.7(11) .
C32 C29 H29 118.7 .
C24 C32 H32 120.7 .
C29 C32 C24 118.5(12) .
C29 C32 H32 120.7 .
C5 C34 C3AA 112.8(9) .
C5 C34 C1AA 106.4(9) .
C1AA C34 C3AA 108.2(10) .
C36 C34 C5 109.8(10) .
C36 C34 C3AA 110.8(9) .
C36 C34 C1AA 108.7(9) .
C34 C36 H36A 109.5 .
C34 C36 H36B 109.5 .
C34 C36 H36C 109.5 .
H36A C36 H36B 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C20 C37 H37 119.3 .
C24 C37 C20 121.3(12) .
C24 C37 H37 119.3 .
C27 C39 H39A 107.4 .
C27 C39 H39B 107.4 .
H39A C39 H39B 106.9 .
C44 C39 C27 119.7(10) .
C44 C39 H39A 107.4 .
C44 C39 H39B 107.4 .
F2 B42 O8 107.3(10) .
F2 B42 O9 110.1(10) .
F5 B42 F2 107.6(11) .
F5 B42 O8 113.0(11) .
F5 B42 O9 111.0(11) .
O9 B42 O8 107.8(11) .
O11 C44 C39 111.0(11) .
O0AA C44 O11 124.1(11) .
O0AA C44 C39 124.8(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl1 2.254(3) .
Cu1 O4 1.917(6) .
Cu1 O4 2.390(8) 2_657
Cu1 O9 1.973(6) .
Cu1 N3 1.951(9) .
F2 B42 1.413(13) .
O4 Cu1 2.390(8) 2_657
O4 C1 1.333(11) .
F5 B42 1.401(16) .
O8 N3 1.382(9) .
O8 B42 1.469(14) .
O9 C10 1.432(10) .
O9 B42 1.468(15) .
O11 C16 1.466(10) .
O11 C44 1.354(12) .
C1 C2AA 1.381(12) .
C1 C22 1.412(13) .
O0AA C44 1.234(13) .
N5 H5 0.9800 .
N5 C11 1.559(12) .
N5 C7 1.509(11) .
N5 C27 1.504(12) .
C2AA C0AA 1.364(13) .
C2AA C7 1.531(13) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C13 1.473(11) .
C0AA H0AA 0.9300 .
C0AA C3AA 1.404(13) .
N3 C26 1.290(11) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C5 C34 1.547(13) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C3AA C18 1.359(12) .
C3AA C34 1.569(14) .
C1AA H1AA 0.9600 .
C1AA H1AB 0.9600 .
C1AA H1AC 0.9600 .
C1AA C34 1.551(13) .
C13 C20 1.356(14) .
C13 C29 1.420(13) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C18 H18 0.9300 .
C18 C22 1.425(13) .
C20 H20 0.9300 .
C20 C37 1.381(12) .
C22 C26 1.501(13) .
C24 H24 0.9300 .
C24 C32 1.400(14) .
C24 C37 1.368(13) .
C26 H26 0.9300 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C39 1.507(12) .
C29 H29 0.9300 .
C29 C32 1.388(12) .
C32 H32 0.9300 .
C34 C36 1.513(13) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37 0.9300 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C44 1.498(13) .
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
Cu1 O4 C1 C2AA -146.4(8) .
Cu1 O4 C1 C2AA 98.4(11) 2_657
Cu1 O4 C1 C22 -79.6(12) 2_657
Cu1 O4 C1 C22 35.6(15) .
Cu1 O9 B42 F2 -146.2(8) .
Cu1 O9 B42 F5 94.7(10) .
Cu1 O9 B42 O8 -29.5(12) .
Cu1 N3 C26 C22 12.3(17) .
O4 C1 C2AA C0AA -176.6(11) .
O4 C1 C2AA C7 1.8(16) .
O4 C1 C22 C18 172.9(10) .
O4 C1 C22 C26 -9.6(18) .
O8 N3 C26 C22 -177.4(9) .
C1 C2AA C0AA C3AA 1.6(19) .
C1 C2AA C7 N5 59.3(13) .
C1 C22 C26 N3 -15.2(17) .
N5 C11 C13 C20 86.6(14) .
N5 C11 C13 C29 -95.8(12) .
N5 C27 C39 C44 71.1(14) .
C2AA C1 C22 C18 -5.2(17) .
C2AA C1 C22 C26 172.3(10) .
C2AA C0AA C3AA C18 -1.0(18) .
C2AA C0AA C3AA C34 -176.6(10) .
C10 O9 B42 F2 50.4(15) .
C10 O9 B42 F5 -68.7(12) .
C10 O9 B42 O8 167.1(8) .
C11 N5 C7 C2AA -167.0(8) .
C11 N5 C27 C39 61.0(11) .
C11 C13 C20 C37 178.0(10) .
C11 C13 C29 C32 -179.9(10) .
C0AA C2AA C7 N5 -122.3(11) .
C0AA C3AA C18 C22 -2.7(17) .
C0AA C3AA C34 C5 -177.4(10) .
C0AA C3AA C34 C1AA -59.9(13) .
C0AA C3AA C34 C36 59.1(13) .
N3 O8 B42 F2 158.6(9) .
N3 O8 B42 F5 -83.0(12) .
N3 O8 B42 O9 40.0(12) .
C7 N5 C11 C13 -61.3(12) .
C7 N5 C27 C39 -174.6(8) .
C7 C2AA C0AA C3AA -176.7(10) .
C3AA C18 C22 C1 6.0(18) .
C3AA C18 C22 C26 -171.7(10) .
C13 C20 C37 C24 0.9(19) .
C13 C29 C32 C24 2.6(17) .
C16 O11 C44 O0AA 1.9(18) .
C16 O11 C44 C39 177.4(9) .
C18 C3AA C34 C5 7.2(15) .
C18 C3AA C34 C1AA 124.7(11) .
C18 C3AA C34 C36 -116.3(12) .
C18 C22 C26 N3 162.4(11) .
C20 C13 C29 C32 -2.0(17) .
C22 C1 C2AA C0AA 1.5(18) .
C22 C1 C2AA C7 179.9(10) .
C27 N5 C11 C13 62.6(12) .
C27 N5 C7 C2AA 67.3(10) .
C27 C39 C44 O11 15.4(16) .
C27 C39 C44 O0AA -169.1(12) .
C29 C13 C20 C37 0.3(18) .
C32 C24 C37 C20 -0.3(19) .
C34 C3AA C18 C22 172.7(10) .
C37 C24 C32 C29 -1.4(18) .
B42 O8 N3 Cu1 -35.4(11) .
B42 O8 N3 C26 152.8(11) .
