#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:40:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179341 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323809.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_4323809
loop_
_publ_author_name
'Sonya M. Scott'
'Keith C. Gordon'
'Anthony K. Burrell'
_publ_section_title
;
 Spectroelectrochemical Studies of Copper(I) Complexes with
 Binaphthyridine and Biquinoline Ligands. Crystal Structure Determination
 of Bis(6,7-dihydrodipyrido[2,3-b:3',2'-j][1,10]phenanthroline)copper(I)
 Tetrafluoroborate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2452
_journal_page_last               2457
_journal_paper_doi               10.1021/ic951217a
_journal_volume                  35
_journal_year                    1996
_chemical_formula_structural     '[Cu(C18H12N4)2][BF4].CH2Cl2'
_chemical_formula_sum            'C37 H26 B Cl2 Cu F4 N8'
_chemical_formula_weight         803.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.56(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.059(7)
_cell_length_b                   15.058(6)
_cell_length_c                   16.834(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     3314(3)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software'
_computing_data_reduction        'Enraf-Nonius SDP-Plus'
_computing_molecular_graphics    'Zortep (Dr. L. ZSOLNAI, 1995)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       theta/2theta
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5863
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  7200s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.9357
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       rod
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_obs          0.0497
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1100P)²+3.4615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1697
_refine_ls_wR_factor_obs         0.1497
_reflns_number_observed          4105
_reflns_number_total             5625
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951217a.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+3.4615P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+3.4615P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3314.4(28)
_cod_database_code               4323809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.79179(3) 0.39441(3) 0.10769(3) 0.0158(2) Uani 1 d . .
N11 N 0.8368(3) 0.6018(2) 0.0978(2) 0.0199(8) Uani 1 d . .
N12 N 0.9142(2) 0.4647(2) 0.1116(2) 0.0159(7) Uani 1 d . .
N13 N 0.8966(3) 0.2934(2) 0.1334(2) 0.0177(8) Uani 1 d . .
N14 N 0.7869(3) 0.1814(2) 0.1382(2) 0.0223(8) Uani 1 d . .
N21 N 0.6691(3) 0.3960(2) -0.1002(2) 0.0195(8) Uani 1 d . .
N22 N 0.6434(2) 0.3863(2) 0.0285(2) 0.0135(7) Uani 1 d . .
N23 N 0.7259(2) 0.3927(2) 0.1969(2) 0.0140(7) Uani 1 d . .
N24 N 0.8726(3) 0.4177(2) 0.3146(2) 0.0187(8) Uani 1 d . .
C102 C 0.9279(4) 0.7351(3) 0.0884(3) 0.0359(12) Uani 1 d . .
H10A H 0.9276(4) 0.7987(3) 0.0849(3) 0.043 Uiso 1 d R .
C101 C 0.8430(4) 0.6888(3) 0.0921(3) 0.0274(11) Uani 1 d . .
H10B H 0.7847(4) 0.7232(3) 0.0899(3) 0.033 Uiso 1 d R .
C103 C 1.0111(4) 0.6868(4) 0.0909(3) 0.0365(13) Uani 1 d . .
H10C H 1.0700(4) 0.7160(4) 0.0869(3) 0.044 Uiso 1 d R .
C104 C 1.0105(3) 0.5941(3) 0.0984(3) 0.0246(10) Uani 1 d . .
C105 C 1.0932(3) 0.5389(3) 0.1041(3) 0.0276(11) Uani 1 d . .
H10D H 1.1525(3) 0.5639(3) 0.0974(3) 0.033 Uiso 1 d R .
C106 C 1.0889(3) 0.4499(3) 0.1188(3) 0.0244(10) Uani 1 d . .
C107 C 1.1745(3) 0.3853(4) 0.1267(3) 0.0308(11) Uani 1 d . .
H10E H 1.2383(3) 0.4169(4) 0.1451(3) 0.037 Uiso 1 d R .
H10F H 1.1632(3) 0.3606(4) 0.0714(3) 0.037 Uiso 1 d R .
C108 C 1.1806(3) 0.3094(4) 0.1875(3) 0.0295(11) Uani 1 d . .
H10G H 1.2079(3) 0.3321(4) 0.2448(3) 0.035 Uiso 1 d R .
H10H H 1.2268(3) 0.2649(4) 0.1821(3) 0.035 Uiso 1 d R .
C109 C 1.0778(3) 0.2675(3) 0.1726(3) 0.0235(10) Uani 1 d . .
C110 C 1.0662(3) 0.1807(3) 0.1899(3) 0.0255(10) Uani 1 d . .
H11B H 1.1245(3) 0.1420(3) 0.2103(3) 0.031 Uiso 1 d R .
C111 C 0.9691(3) 0.1480(3) 0.1791(3) 0.0218(10) Uani 1 d . .
C112 C 0.9489(4) 0.0576(3) 0.1922(3) 0.0281(11) Uani 1 d . .
H11C H 1.0038(4) 0.0152(3) 0.2111(3) 0.034 Uiso 1 d R .
C113 C 0.8513(4) 0.0328(3) 0.1766(3) 0.0307(11) Uani 1 d . .
H11D H 0.8354(4) -0.0280(3) 0.1838(3) 0.037 Uiso 1 d R .
C114 C 0.7729(4) 0.0964(3) 0.1504(3) 0.0269(10) Uani 1 d . .
H11E H 0.7043(4) 0.0776(3) 0.1408(3) 0.032 Uiso 1 d R .
C115 C 0.8845(3) 0.2072(3) 0.1510(2) 0.0190(9) Uani 1 d . .
C116 C 0.9896(3) 0.3216(3) 0.1426(2) 0.0172(9) Uani 1 d . .
C117 C 0.9979(3) 0.4161(3) 0.1235(3) 0.0189(9) Uani 1 d . .
C118 C 0.9207(3) 0.5540(3) 0.1017(2) 0.0204(9) Uani 1 d . .
C201 C 0.6294(3) 0.4030(3) -0.1842(3) 0.0222(10) Uani 1 d . .
H20A H 0.6760(3) 0.4040(3) -0.2139(3) 0.027 Uiso 1 d R .
C202 C 0.5249(4) 0.4097(3) -0.2334(3) 0.0267(10) Uani 1 d . .
H20B H 0.5017(4) 0.4163(3) -0.2943(3) 0.032 Uiso 1 d R .
C203 C 0.4577(3) 0.4070(3) -0.1927(3) 0.0232(10) Uani 1 d . .
H20C H 0.3855(3) 0.4103(3) -0.2250(3) 0.028 Uiso 1 d R .
C204 C 0.4942(3) 0.3973(3) -0.1026(3) 0.0193(9) Uani 1 d . .
C205 C 0.4306(3) 0.3924(3) -0.0552(3) 0.0182(9) Uani 1 d . .
H20D H 0.3578(3) 0.3972(3) -0.0834(3) 0.022 Uiso 1 d R .
C206 C 0.4724(3) 0.3799(3) 0.0313(3) 0.0170(9) Uani 1 d . .
C207 C 0.4107(3) 0.3712(3) 0.0876(3) 0.0199(9) Uani 1 d . .
H20E H 0.3442(3) 0.3486(3) 0.0539(3) 0.024 Uiso 1 d R .
H20F H 0.4021(3) 0.4285(3) 0.1089(3) 0.024 Uiso 1 d R .
C208 C 0.4627(3) 0.3090(3) 0.1629(3) 0.0206(9) Uani 1 d . .
H20G H 0.4616(3) 0.2496(3) 0.1420(3) 0.025 Uiso 1 d R .
H20H H 0.4255(3) 0.3095(3) 0.2006(3) 0.025 Uiso 1 d R .
C209 C 0.5714(3) 0.3368(3) 0.2108(3) 0.0174(9) Uani 1 d . .
C210 C 0.6208(3) 0.3292(3) 0.2973(3) 0.0204(9) Uani 1 d . .
H21B H 0.5853(3) 0.3063(3) 0.3319(3) 0.024 Uiso 1 d R .
C211 C 0.7235(3) 0.3558(3) 0.3358(3) 0.0192(9) Uani 1 d . .
C212 C 0.7785(3) 0.3544(3) 0.4256(3) 0.0228(10) Uani 1 d . .
H21C H 0.7468(3) 0.3330(3) 0.4636(3) 0.027 Uiso 1 d R .
C213 C 0.8756(3) 0.3852(3) 0.4557(3) 0.0242(10) Uani 1 d . .
H21D H 0.9138(3) 0.3858(3) 0.5161(3) 0.029 Uiso 1 d R .
C214 C 0.9196(3) 0.4171(3) 0.3977(3) 0.0224(10) Uani 1 d . .
H21E H 0.9889(3) 0.4383(3) 0.4204(3) 0.027 Uiso 1 d R .
C215 C 0.7742(3) 0.3880(3) 0.2837(2) 0.0154(8) Uani 1 d . .
C216 C 0.6289(3) 0.3691(3) 0.1639(3) 0.0157(8) Uani 1 d . .
C217 C 0.5805(3) 0.3782(3) 0.0699(2) 0.0134(8) Uani 1 d . .
C218 C 0.6018(3) 0.3929(3) -0.0599(3) 0.0159(8) Uani 1 d . .
C1 C 0.4724(8) 0.0708(7) -0.0449(7) 0.040(3) Uani 0.532(12) d P .
H1A H 0.4310(8) 0.0530(7) -0.0133(7) 0.048 Uiso 0.532(12) d PR .
H1B H 0.5171(8) 0.0226(7) -0.0449(7) 0.048 Uiso 0.532(12) d PR .
C2 C 0.4165(8) 0.1526(9) -0.0736(8) 0.044(4) Uani 0.468(12) d P .
H2A H 0.3918(8) 0.2095(9) -0.0984(8) 0.053 Uiso 0.468(12) d PR .
H2B H 0.3736(8) 0.1328(9) -0.0441(8) 0.053 Uiso 0.468(12) d PR .
Cl Cl 0.54441(10) 0.16517(9) 0.00228(9) 0.0422(4) Uani 1 d . .
Cl11 Cl 0.3942(9) 0.0980(8) -0.1490(8) 0.081(3) Uani 0.532(12) d P .
Cl21 Cl 0.4066(8) 0.0777(5) -0.1552(7) 0.0303(13) Uani 0.468(12) d P .
B B 0.7385(4) 0.8988(4) -0.0628(3) 0.0279(12) Uiso 1 d . .
F1 F 0.7164(3) 0.8112(2) -0.0578(3) 0.0711(12) Uani 1 d . .
F2 F 0.7529(3) 0.9119(3) -0.1389(2) 0.0690(11) Uani 1 d . .
F3 F 0.6574(3) 0.9532(3) -0.0681(3) 0.0700(12) Uani 1 d . .
F4 F 0.8233(3) 0.9222(2) 0.0031(3) 0.0748(13) Uani 1 d . .
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'
Cl Cl 0.1484 0.1585 '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
N12 Cu N22 136.01(13) . . ?
N12 Cu N23 127.01(13) . . ?
N22 Cu N23 81.16(13) . . ?
N12 Cu N13 80.96(14) . . ?
N22 Cu N13 125.50(14) . . ?
N23 Cu N13 108.78(14) . . ?
C101 N11 C118 116.6(4) . . ?
C117 N12 C118 117.6(3) . . ?
C117 N12 Cu 114.5(3) . . ?
C118 N12 Cu 127.9(3) . . ?
C116 N13 C115 118.5(4) . . ?
C116 N13 Cu 112.8(3) . . ?
C115 N13 Cu 128.2(3) . . ?
C114 N14 C115 116.7(4) . . ?
C201 N21 C218 116.2(4) . . ?
C217 N22 C218 118.3(3) . . ?
C217 N22 Cu 112.8(3) . . ?
C218 N22 Cu 128.8(3) . . ?
C216 N23 C215 117.8(3) . . ?
C216 N23 Cu 111.9(3) . . ?
C215 N23 Cu 127.4(3) . . ?
C214 N24 C215 116.7(4) . . ?
C103 C102 C101 117.9(5) . . ?
N11 C101 C102 125.3(5) . . ?
C102 C103 C104 119.9(4) . . ?
C105 C104 C103 124.3(4) . . ?
C105 C104 C118 118.1(4) . . ?
C103 C104 C118 117.5(4) . . ?
C106 C105 C104 120.2(4) . . ?
C105 C106 C117 117.8(4) . . ?
C105 C106 C107 124.0(4) . . ?
C117 C106 C107 118.2(4) . . ?
C106 C107 C108 112.9(4) . . ?
C109 C108 C107 112.9(4) . . ?
C110 C109 C116 118.1(4) . . ?
C110 C109 C108 123.2(4) . . ?
C116 C109 C108 118.7(4) . . ?
C109 C110 C111 119.9(4) . . ?
C110 C111 C115 118.7(4) . . ?
C110 C111 C112 123.9(4) . . ?
C115 C111 C112 117.5(4) . . ?
C113 C112 C111 118.7(4) . . ?
C112 C113 C114 119.8(5) . . ?
N14 C114 C113 124.4(5) . . ?
N13 C115 N14 115.9(4) . . ?
N13 C115 C111 121.1(4) . . ?
N14 C115 C111 123.0(4) . . ?
N13 C116 C109 123.7(4) . . ?
N13 C116 C117 115.9(4) . . ?
C109 C116 C117 120.3(4) . . ?
N12 C117 C106 124.2(4) . . ?
N12 C117 C116 115.2(4) . . ?
C106 C117 C116 120.6(4) . . ?
N12 C118 N11 115.5(4) . . ?
N12 C118 C104 121.7(4) . . ?
N11 C118 C104 122.7(4) . . ?
N21 C201 C202 125.4(4) . . ?
C203 C202 C201 118.2(4) . . ?
C202 C203 C204 119.8(4) . . ?
C205 C204 C218 119.6(4) . . ?
C205 C204 C203 123.9(4) . . ?
C218 C204 C203 116.5(4) . . ?
C206 C205 C204 119.8(4) . . ?
C205 C206 C217 117.4(4) . . ?
C205 C206 C207 124.0(4) . . ?
C217 C206 C207 118.5(4) . . ?
C206 C207 C208 111.4(3) . . ?
C209 C208 C207 110.9(3) . . ?
C210 C209 C216 117.0(4) . . ?
C210 C209 C208 124.6(4) . . ?
C216 C209 C208 118.3(4) . . ?
C209 C210 C211 120.1(4) . . ?
C215 C211 C210 118.8(4) . . ?
C215 C211 C212 117.8(4) . . ?
C210 C211 C212 123.5(4) . . ?
C213 C212 C211 118.3(4) . . ?
C212 C213 C214 119.6(4) . . ?
N24 C214 C213 124.1(4) . . ?
N24 C215 N23 115.2(3) . . ?
N24 C215 C211 123.5(4) . . ?
N23 C215 C211 121.2(4) . . ?
N23 C216 C209 125.1(4) . . ?
N23 C216 C217 115.0(3) . . ?
C209 C216 C217 119.9(4) . . ?
N22 C217 C206 124.8(4) . . ?
N22 C217 C216 116.1(3) . . ?
C206 C217 C216 119.1(4) . . ?
N21 C218 N22 116.3(3) . . ?
N21 C218 C204 123.9(4) . . ?
N22 C218 C204 119.8(4) . . ?
C2 C1 Cl21 65.4(7) . . ?
C2 C1 Cl11 53.0(7) . . ?
Cl21 C1 Cl11 12.7(5) . . ?
C2 C1 Cl 67.3(6) . . ?
Cl21 C1 Cl 115.2(7) . . ?
Cl11 C1 Cl 108.1(7) . . ?
C1 C2 Cl11 74.0(8) . . ?
C1 C2 Cl21 65.7(7) . . ?
Cl11 C2 Cl21 8.9(8) . . ?
C1 C2 Cl 64.6(6) . . ?
Cl11 C2 Cl 121.5(8) . . ?
Cl21 C2 Cl 113.5(7) . . ?
C1 Cl C2 48.1(6) . . ?
C2 Cl11 C1 53.0(8) . . ?
C1 Cl21 C2 49.0(6) . . ?
F4 B F1 110.8(4) . . ?
F4 B F3 111.0(5) . . ?
F1 B F3 112.1(5) . . ?
F4 B F2 109.9(5) . . ?
F1 B F2 108.0(5) . . ?
F3 B F2 104.8(4) . . ?
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
Cu N12 2.001(3) . ?
Cu N22 2.025(4) . ?
Cu N23 2.033(3) . ?
Cu N13 2.050(4) . ?
N11 C101 1.318(6) . ?
N11 C118 1.364(6) . ?
N12 C117 1.337(5) . ?
N12 C118 1.362(6) . ?
N13 C116 1.328(5) . ?
N13 C115 1.356(6) . ?
N14 C114 1.323(6) . ?
N14 C115 1.364(6) . ?
N21 C201 1.321(6) . ?
N21 C218 1.352(5) . ?
N22 C217 1.317(5) . ?
N22 C218 1.389(5) . ?
N23 C216 1.319(5) . ?
N23 C215 1.369(5) . ?
N24 C214 1.310(6) . ?
N24 C215 1.363(5) . ?
C102 C103 1.364(7) . ?
C102 C101 1.403(7) . ?
C103 C104 1.403(7) . ?
C104 C105 1.403(7) . ?
C104 C118 1.418(6) . ?
C105 C106 1.368(7) . ?
C106 C117 1.406(6) . ?
C106 C107 1.516(6) . ?
C107 C108 1.515(7) . ?
C108 C109 1.511(6) . ?
C109 C110 1.363(7) . ?
C109 C116 1.413(6) . ?
C110 C111 1.398(7) . ?
C111 C115 1.422(6) . ?
C111 C112 1.424(7) . ?
C112 C113 1.352(7) . ?
C113 C114 1.404(7) . ?
C116 C117 1.473(6) . ?
C201 C202 1.400(6) . ?
C202 C203 1.357(6) . ?
C203 C204 1.420(6) . ?
C204 C205 1.401(6) . ?
C204 C218 1.418(6) . ?
C205 C206 1.368(6) . ?
C206 C217 1.416(6) . ?
C206 C207 1.508(6) . ?
C207 C208 1.528(6) . ?
C208 C209 1.502(6) . ?
C209 C210 1.368(6) . ?
C209 C216 1.409(6) . ?
C210 C211 1.405(6) . ?
C211 C215 1.404(6) . ?
C211 C212 1.423(6) . ?
C212 C213 1.351(6) . ?
C213 C214 1.419(6) . ?
C216 C217 1.480(6) . ?
C1 C2 1.45(2) . ?
C1 Cl21 1.75(2) . ?
C1 Cl11 1.74(2) . ?
C1 Cl 1.756(11) . ?
C2 Cl11 1.45(2) . ?
C2 Cl21 1.743(13) . ?
C2 Cl 1.793(11) . ?
B F4 1.344(6) . ?
B F1 1.366(7) . ?
B F3 1.379(6) . ?
B F2 1.382(7) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N22 Cu N12 C117 -129.8(3) . . . . ?
N23 Cu N12 C117 109.9(3) . . . . ?
N13 Cu N12 C117 3.2(3) . . . . ?
N22 Cu N12 C118 48.5(4) . . . . ?
N23 Cu N12 C118 -71.8(4) . . . . ?
N13 Cu N12 C118 -178.5(3) . . . . ?
N12 Cu N13 C116 2.1(3) . . . . ?
N22 Cu N13 C116 143.5(3) . . . . ?
N23 Cu N13 C116 -124.1(3) . . . . ?
N12 Cu N13 C115 173.9(3) . . . . ?
N22 Cu N13 C115 -44.7(4) . . . . ?
N23 Cu N13 C115 47.8(4) . . . . ?
N12 Cu N22 C217 -139.9(3) . . . . ?
N23 Cu N22 C217 -4.1(3) . . . . ?
N13 Cu N22 C217 102.7(3) . . . . ?
N12 Cu N22 C218 36.4(4) . . . . ?
N23 Cu N22 C218 172.1(4) . . . . ?
N13 Cu N22 C218 -81.1(4) . . . . ?
N12 Cu N23 C216 155.8(3) . . . . ?
N22 Cu N23 C216 13.2(3) . . . . ?
N13 Cu N23 C216 -111.4(3) . . . . ?
N12 Cu N23 C215 -43.9(4) . . . . ?
N22 Cu N23 C215 173.4(4) . . . . ?
N13 Cu N23 C215 48.8(4) . . . . ?
C118 N11 C101 C102 1.1(7) . . . . ?
C103 C102 C101 N11 -0.1(8) . . . . ?
C101 C102 C103 C104 -1.0(8) . . . . ?
C102 C103 C104 C105 -178.0(5) . . . . ?
C102 C103 C104 C118 1.0(7) . . . . ?
C103 C104 C105 C106 174.2(5) . . . . ?
C118 C104 C105 C106 -4.7(6) . . . . ?
C104 C105 C106 C117 3.1(6) . . . . ?
C104 C105 C106 C107 -179.5(4) . . . . ?
C105 C106 C107 C108 148.0(4) . . . . ?
C117 C106 C107 C108 -34.6(6) . . . . ?
C106 C107 C108 C109 47.0(5) . . . . ?
C107 C108 C109 C110 150.9(4) . . . . ?
C107 C108 C109 C116 -31.8(6) . . . . ?
C116 C109 C110 C111 -1.1(6) . . . . ?
C108 C109 C110 C111 176.3(4) . . . . ?
C109 C110 C111 C115 -0.7(6) . . . . ?
C109 C110 C111 C112 177.3(4) . . . . ?
C110 C111 C112 C113 -177.5(4) . . . . ?
C115 C111 C112 C113 0.6(6) . . . . ?
C111 C112 C113 C114 -1.8(6) . . . . ?
C115 N14 C114 C113 1.1(6) . . . . ?
C112 C113 C114 N14 1.0(7) . . . . ?
C116 N13 C115 N14 -178.4(3) . . . . ?
Cu N13 C115 N14 10.2(5) . . . . ?
C116 N13 C115 C111 0.3(5) . . . . ?
Cu N13 C115 C111 -171.1(3) . . . . ?
C114 N14 C115 N13 176.3(4) . . . . ?
C114 N14 C115 C111 -2.4(6) . . . . ?
C110 C111 C115 N13 1.1(6) . . . . ?
C112 C111 C115 N13 -177.1(4) . . . . ?
C110 C111 C115 N14 179.7(4) . . . . ?
C112 C111 C115 N14 1.6(6) . . . . ?
C115 N13 C116 C109 -2.3(6) . . . . ?
Cu N13 C116 C109 170.5(3) . . . . ?
C115 N13 C116 C117 -179.3(3) . . . . ?
Cu N13 C116 C117 -6.6(4) . . . . ?
C110 C109 C116 N13 2.6(6) . . . . ?
C108 C109 C116 N13 -174.8(4) . . . . ?
C110 C109 C116 C117 179.6(4) . . . . ?
C108 C109 C116 C117 2.1(6) . . . . ?
C118 N12 C117 C106 -5.9(6) . . . . ?
Cu N12 C117 C106 172.5(3) . . . . ?
C118 N12 C117 C116 174.0(3) . . . . ?
Cu N12 C117 C116 -7.5(4) . . . . ?
C105 C106 C117 N12 2.4(6) . . . . ?
C107 C106 C117 N12 -175.2(4) . . . . ?
C105 C106 C117 C116 -177.5(4) . . . . ?
C107 C106 C117 C116 4.9(6) . . . . ?
N13 C116 C117 N12 9.5(5) . . . . ?
C109 C116 C117 N12 -167.6(4) . . . . ?
N13 C116 C117 C106 -170.5(4) . . . . ?
C109 C116 C117 C106 12.3(6) . . . . ?
C117 N12 C118 N11 -174.1(3) . . . . ?
Cu N12 C118 N11 7.7(5) . . . . ?
C117 N12 C118 C104 4.0(6) . . . . ?
Cu N12 C118 C104 -174.2(3) . . . . ?
C101 N11 C118 N12 177.0(4) . . . . ?
C101 N11 C118 C104 -1.1(6) . . . . ?
C105 C104 C118 N12 1.1(6) . . . . ?
C103 C104 C118 N12 -177.9(4) . . . . ?
C105 C104 C118 N11 179.1(4) . . . . ?
C103 C104 C118 N11 0.0(6) . . . . ?
C218 N21 C201 C202 1.8(7) . . . . ?
N21 C201 C202 C203 -1.5(7) . . . . ?
C201 C202 C203 C204 -0.3(7) . . . . ?
C202 C203 C204 C205 -178.9(4) . . . . ?
C202 C203 C204 C218 1.4(6) . . . . ?
C218 C204 C205 C206 -2.6(6) . . . . ?
C203 C204 C205 C206 177.7(4) . . . . ?
C204 C205 C206 C217 3.9(6) . . . . ?
C204 C205 C206 C207 -178.2(4) . . . . ?
C205 C206 C207 C208 147.4(4) . . . . ?
C217 C206 C207 C208 -34.8(5) . . . . ?
C206 C207 C208 C209 53.0(5) . . . . ?
C207 C208 C209 C210 145.3(4) . . . . ?
C207 C208 C209 C216 -37.9(5) . . . . ?
C216 C209 C210 C211 2.0(6) . . . . ?
C208 C209 C210 C211 178.8(4) . . . . ?
C209 C210 C211 C215 -1.5(6) . . . . ?
C209 C210 C211 C212 176.5(4) . . . . ?
C215 C211 C212 C213 0.8(6) . . . . ?
C210 C211 C212 C213 -177.1(4) . . . . ?
C211 C212 C213 C214 -0.4(7) . . . . ?
C215 N24 C214 C213 2.1(6) . . . . ?
C212 C213 C214 N24 -1.2(7) . . . . ?
C214 N24 C215 N23 177.6(4) . . . . ?
C214 N24 C215 C211 -1.5(6) . . . . ?
C216 N23 C215 N24 -176.6(3) . . . . ?
Cu N23 C215 N24 24.1(5) . . . . ?
C216 N23 C215 C211 2.6(6) . . . . ?
Cu N23 C215 C211 -156.7(3) . . . . ?
C210 C211 C215 N24 178.2(4) . . . . ?
C212 C211 C215 N24 0.1(6) . . . . ?
C210 C211 C215 N23 -0.9(6) . . . . ?
C212 C211 C215 N23 -179.0(4) . . . . ?
C215 N23 C216 C209 -2.0(6) . . . . ?
Cu N23 C216 C209 160.4(3) . . . . ?
C215 N23 C216 C217 178.3(3) . . . . ?
Cu N23 C216 C217 -19.3(4) . . . . ?
C210 C209 C216 N23 -0.3(6) . . . . ?
C208 C209 C216 N23 -177.3(4) . . . . ?
C210 C209 C216 C217 179.4(4) . . . . ?
C208 C209 C216 C217 2.3(6) . . . . ?
C218 N22 C217 C206 -3.2(6) . . . . ?
Cu N22 C217 C206 173.4(3) . . . . ?
C218 N22 C217 C216 178.5(3) . . . . ?
Cu N22 C217 C216 -4.8(4) . . . . ?
C205 C206 C217 N22 -1.1(6) . . . . ?
C207 C206 C217 N22 -179.0(4) . . . . ?
C205 C206 C217 C216 177.1(4) . . . . ?
C207 C206 C217 C216 -0.8(6) . . . . ?
N23 C216 C217 N22 16.6(5) . . . . ?
C209 C216 C217 N22 -163.1(4) . . . . ?
N23 C216 C217 C206 -161.7(4) . . . . ?
C209 C216 C217 C206 18.6(6) . . . . ?
C201 N21 C218 N22 -179.5(4) . . . . ?
C201 N21 C218 C204 -0.5(6) . . . . ?
C217 N22 C218 N21 -176.4(4) . . . . ?
Cu N22 C218 N21 7.6(5) . . . . ?
C217 N22 C218 C204 4.6(6) . . . . ?
Cu N22 C218 C204 -171.5(3) . . . . ?
C205 C204 C218 N21 179.2(4) . . . . ?
C203 C204 C218 N21 -1.0(6) . . . . ?
C205 C204 C218 N22 -1.8(6) . . . . ?
C203 C204 C218 N22 177.9(4) . . . . ?
Cl21 C1 C2 Cl11 3.2(8) . . . . ?
Cl11 C1 C2 Cl11 0.0 . . . . ?
Cl C1 C2 Cl11 137.5(8) . . . . ?
Cl21 C1 C2 Cl21 0.0 . . . . ?
Cl11 C1 C2 Cl21 -3.2(8) . . . . ?
Cl C1 C2 Cl21 134.3(6) . . . . ?
Cl21 C1 C2 Cl -134.3(6) . . . . ?
Cl11 C1 C2 Cl -137.5(8) . . . . ?
Cl C1 C2 Cl 0.0 . . . . ?
C2 C1 Cl C2 0.0 . . . . ?
Cl21 C1 Cl C2 45.9(8) . . . . ?
Cl11 C1 Cl C2 34.6(8) . . . . ?
C1 C2 Cl C1 0.0 . . . . ?
Cl11 C2 Cl C1 -49.6(10) . . . . ?
Cl21 C2 Cl C1 -45.3(8) . . . . ?
C1 C2 Cl11 C1 0.0 . . . . ?
Cl21 C2 Cl11 C1 19.3(48) . . . . ?
Cl C2 Cl11 C1 45.7(9) . . . . ?
C2 C1 Cl11 C2 0.0 . . . . ?
Cl21 C1 Cl11 C2 -166.6(33) . . . . ?
Cl C1 Cl11 C2 -41.0(8) . . . . ?
C2 C1 Cl21 C2 0.0 . . . . ?
Cl11 C1 Cl21 C2 11.8(29) . . . . ?
Cl C1 Cl21 C2 -46.8(7) . . . . ?
C1 C2 Cl21 C1 0.0 . . . . ?
Cl11 C2 Cl21 C1 -159.6(51) . . . . ?
Cl C2 Cl21 C1 44.8(7) . . . . ?
