#------------------------------------------------------------------------------
#$Date: 2016-04-05 17:52:41 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181561 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/88/7118871.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_7118871
loop_
_publ_author_name
'Zhang, Kai'
'Savage, Mathew'
'Li, Xin'
'Jiang, Yu'
'Ishida, Masatoshi'
'Mitsuno, Koki'
'Karasawa, Satoru'
'Kato, Tatsuhisa'
'Zhu, Weihua'
'Yang, Sihai'
'Furuta, Hiroyuki'
'Xie, Yongshu'
_publ_section_title
;
 Rational syntheses of helical π-conjugated oligopyrrins with a bipyrrole
 linkage: geometry control of bis-copper(ii) coordination.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5148
_journal_page_last               5151
_journal_paper_doi               10.1039/c6cc00707d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C92 H24 Cl8 Cu2 F40 N8 O2'
_chemical_formula_weight         2443.87
_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-97
_audit_update_record
;
2015-04-19 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 129.005(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.0506(17)
_cell_length_b                   14.6158(13)
_cell_length_c                   23.435(2)
_cell_measurement_reflns_used    1172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.2320
_cell_measurement_theta_min      2.7720
_cell_volume                     4538.4(7)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2732
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7991
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         7991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.2788
_refine_ls_R_factor_gt           0.1071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0941P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.3196
_reflns_number_gt                2524
_reflns_number_total             7991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00707d2.cif
_cod_data_source_block           140128d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118868--7118872.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7118871
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.63256(10) 0.54184(10) 0.67113(8) 0.0501(5) Uani 1 1 d .
Cl1 Cl 0.5012(4) 0.0385(3) 0.6469(3) 0.1193(16) Uani 1 1 d .
Cl2 Cl 0.3530(5) 0.1220(4) 0.6514(4) 0.167(2) Uani 1 1 d .
Cl3 Cl 0.2324(6) 0.1579(5) 0.4331(4) 0.204(3) Uani 1 1 d .
Cl4 Cl 0.3791(6) 0.0771(7) 0.4263(5) 0.246(4) Uani 1 1 d .
F1 F 0.4357(5) 0.7662(5) 0.6978(4) 0.075(2) Uani 1 1 d .
F2 F 0.2930(6) 0.8832(5) 0.6611(4) 0.092(3) Uani 1 1 d .
F3 F 0.1820(5) 0.9674(5) 0.5282(4) 0.098(3) Uani 1 1 d .
F4 F 0.2266(6) 0.9417(6) 0.4386(4) 0.090(3) Uani 1 1 d .
F5 F 0.3766(6) 0.8300(5) 0.4768(4) 0.077(2) Uani 1 1 d .
F6 F 0.9310(5) 0.8020(5) 0.7965(4) 0.076(2) Uani 1 1 d .
F7 F 1.0898(6) 0.8942(5) 0.9114(5) 0.091(3) Uani 1 1 d .
F8 F 1.1739(6) 0.8430(6) 1.0491(5) 0.102(3) Uani 1 1 d .
F9 F 1.0947(6) 0.7012(6) 1.0729(5) 0.102(3) Uani 1 1 d .
F10 F 0.9345(6) 0.6098(6) 0.9588(4) 0.088(2) Uani 1 1 d .
F11 F 0.8634(5) 0.3068(5) 0.6743(4) 0.069(2) Uani 1 1 d .
F12 F 0.9497(6) 0.1464(6) 0.6895(5) 0.095(3) Uani 1 1 d .
F13 F 0.9212(6) 0.0014(6) 0.7453(5) 0.107(3) Uani 1 1 d .
F14 F 0.8110(6) 0.0196(6) 0.7919(5) 0.098(3) Uani 1 1 d .
F15 F 0.7316(5) 0.1824(5) 0.7840(4) 0.077(2) Uani 1 1 d .
F16 F 0.2986(5) 0.3832(5) 0.4585(4) 0.079(2) Uani 1 1 d .
F17 F 0.1005(6) 0.3509(6) 0.3719(5) 0.104(3) Uani 1 1 d .
F18 F -0.0034(6) 0.3754(7) 0.4229(5) 0.116(3) Uani 1 1 d .
F19 F 0.0922(5) 0.4369(6) 0.5599(4) 0.103(3) Uani 1 1 d .
F20 F 0.2895(5) 0.4715(5) 0.6477(4) 0.074(2) Uani 1 1 d .
N1 N 0.5287(7) 0.5843(7) 0.5701(5) 0.050(3) Uani 1 1 d .
N2 N 0.6601(7) 0.6652(6) 0.7033(5) 0.050(3) Uani 1 1 d .
N3 N 0.7692(7) 0.5029(7) 0.7491(5) 0.049(3) Uani 1 1 d .
N4 N 0.5842(7) 0.4189(7) 0.6584(5) 0.054(3) Uani 1 1 d .
O1 O 0.4363(6) 0.5298(6) 0.6391(4) 0.060(2) Uani 1 1 d .
C1 C 0.4763(8) 0.5347(8) 0.5049(7) 0.051(3) Uani 1 1 d .
C2 C 0.3726(8) 0.5635(8) 0.4556(7) 0.051(3) Uani 1 1 d .
H2 H 0.3213 0.5379 0.4102 0.062 Uiso 1 1 calc R
C3 C 0.3639(9) 0.6347(8) 0.4876(7) 0.054(3) Uani 1 1 d .
H3 H 0.3055 0.6682 0.4678 0.065 Uiso 1 1 calc R
C4 C 0.4604(9) 0.6497(8) 0.5575(7) 0.048(3) Uani 1 1 d .
C5 C 0.4909(9) 0.7203(8) 0.6088(7) 0.054(3) Uani 1 1 d .
C6 C 0.5855(10) 0.7320(8) 0.6739(7) 0.050(3) Uani 1 1 d .
C7 C 0.6324(10) 0.8128(9) 0.7210(7) 0.060(4) Uani 1 1 d .
H7 H 0.6008 0.8682 0.7142 0.072 Uiso 1 1 calc R
C8 C 0.7305(9) 0.7920(8) 0.7764(7) 0.053(3) Uani 1 1 d .
H8 H 0.7783 0.8303 0.8148 0.064 Uiso 1 1 calc R
C9 C 0.7463(9) 0.7024(9) 0.7651(7) 0.053(3) Uani 1 1 d .
C10 C 0.8354(9) 0.6514(8) 0.8097(7) 0.053(3) Uani 1 1 d .
C11 C 0.8487(9) 0.5587(8) 0.8014(7) 0.049(3) Uani 1 1 d .
C12 C 0.9366(9) 0.5026(9) 0.8415(7) 0.059(3) Uani 1 1 d .
H12 H 1.0012 0.5228 0.8801 0.071 Uiso 1 1 calc R
C13 C 0.9136(9) 0.4183(9) 0.8164(7) 0.059(3) Uani 1 1 d .
H13 H 0.9578 0.3692 0.8326 0.071 Uiso 1 1 calc R
C14 C 0.8059(9) 0.4176(9) 0.7587(7) 0.054(3) Uani 1 1 d .
C15 C 0.7483(8) 0.3415(8) 0.7192(6) 0.049(3) Uani 1 1 d .
C16 C 0.6383(9) 0.3416(8) 0.6721(6) 0.046(3) Uani 1 1 d .
C17 C 0.5721(9) 0.2663(8) 0.6328(7) 0.058(3) Uani 1 1 d .
H17 H 0.5896 0.2077 0.6291 0.070 Uiso 1 1 calc R
C18 C 0.4755(9) 0.2986(9) 0.6011(7) 0.061(4) Uani 1 1 d .
H18 H 0.4159 0.2649 0.5737 0.073 Uiso 1 1 calc R
C19 C 0.4856(9) 0.3911(9) 0.6185(6) 0.052(3) Uani 1 1 d .
C20 C 0.4118(9) 0.7904(8) 0.5879(7) 0.054(3) Uani 1 1 d .
C21 C 0.3864(10) 0.8062(9) 0.6323(8) 0.060(4) Uani 1 1 d .
C22 C 0.3120(10) 0.8689(9) 0.6138(9) 0.063(4) Uani 1 1 d .
C23 C 0.2591(10) 0.9117(10) 0.5495(9) 0.068(4) Uani 1 1 d .
C24 C 0.2761(10) 0.8988(9) 0.5005(9) 0.066(4) Uani 1 1 d .
C25 C 0.3557(10) 0.8400(9) 0.5241(8) 0.059(4) Uani 1 1 d .
C26 C 0.9281(9) 0.7005(9) 0.8742(8) 0.057(3) Uani 1 1 d .
C27 C 0.9709(10) 0.7766(9) 0.8636(8) 0.056(3) Uani 1 1 d .
C28 C 1.0529(11) 0.8225(10) 0.9238(10) 0.064(4) Uani 1 1 d .
C29 C 1.0943(11) 0.7967(11) 0.9911(10) 0.074(4) Uani 1 1 d .
C30 C 1.0549(11) 0.7264(10) 1.0042(9) 0.069(4) Uani 1 1 d .
C31 C 0.9716(10) 0.6775(10) 0.9457(9) 0.065(4) Uani 1 1 d .
C32 C 0.7957(9) 0.2504(9) 0.7295(7) 0.055(3) Uani 1 1 d .
C33 C 0.8511(9) 0.2375(9) 0.7069(7) 0.059(3) Uani 1 1 d .
C34 C 0.8925(10) 0.1539(10) 0.7106(7) 0.063(4) Uani 1 1 d .
C35 C 0.8808(10) 0.0830(10) 0.7385(8) 0.067(4) Uani 1 1 d .
C36 C 0.8246(10) 0.0924(10) 0.7633(7) 0.064(4) Uani 1 1 d .
C37 C 0.7826(9) 0.1764(10) 0.7579(7) 0.059(3) Uani 1 1 d .
C38 C 0.4127(8) 0.4563(9) 0.6074(7) 0.053(3) Uani 1 1 d .
C39 C 0.3039(9) 0.4286(9) 0.5588(8) 0.062(4) Uani 1 1 d .
C40 C 0.2516(10) 0.3964(9) 0.4877(8) 0.065(4) Uani 1 1 d .
C41 C 0.1474(11) 0.3772(10) 0.4412(9) 0.079(4) Uani 1 1 d .
C42 C 0.0971(11) 0.3952(11) 0.4668(10) 0.087(5) Uani 1 1 d .
C43 C 0.1438(10) 0.4219(10) 0.5352(9) 0.063(4) Uani 1 1 d .
C44 C 0.2453(10) 0.4423(9) 0.5794(8) 0.063(4) Uani 1 1 d .
C45 C 0.4781(13) 0.0940(12) 0.6986(9) 0.117(6) Uani 1 1 d .
H45A H 0.5180 0.1496 0.7178 0.140 Uiso 1 1 calc R
H45B H 0.5001 0.0556 0.7400 0.140 Uiso 1 1 calc R
C46 C 0.2924(19) 0.1626(14) 0.3958(12) 0.159(9) Uani 1 1 d .
H46A H 0.2423 0.1588 0.3428 0.191 Uiso 1 1 calc R
H46B H 0.3261 0.2212 0.4078 0.191 Uiso 1 1 calc R
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'
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'
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
N2 Cu1 N4 157.8(4) . .
N2 Cu1 N3 93.1(4) . .
N4 Cu1 N3 90.9(4) . .
N2 Cu1 N1 89.3(4) . .
N4 Cu1 N1 97.8(4) . .
N3 Cu1 N1 150.5(4) . .
C4 N1 C1 104.6(9) . .
C4 N1 Cu1 118.3(8) . .
C1 N1 Cu1 128.9(8) . .
C9 N2 C6 106.5(10) . .
C9 N2 Cu1 129.1(8) . .
C6 N2 Cu1 123.3(8) . .
C14 N3 C11 107.7(10) . .
C14 N3 Cu1 125.9(8) . .
C11 N3 Cu1 126.2(8) . .
C16 N4 C19 105.7(10) . .
C16 N4 Cu1 125.3(8) . .
C19 N4 Cu1 127.2(8) . .
N1 C1 C1 121.2(14) . 3_666
N1 C1 C2 110.1(10) . .
C1 C1 C2 128.6(15) 3_666 .
C3 C2 C1 106.9(11) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
C2 C3 C4 107.8(11) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
N1 C4 C5 120.9(11) . .
N1 C4 C3 110.2(11) . .
C5 C4 C3 128.9(11) . .
C6 C5 C4 125.8(11) . .
C6 C5 C20 117.6(11) . .
C4 C5 C20 116.5(11) . .
C5 C6 N2 122.3(11) . .
C5 C6 C7 130.2(12) . .
N2 C6 C7 107.2(11) . .
C8 C7 C6 107.5(11) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
C7 C8 C9 107.3(11) . .
C7 C8 H8 126.4 . .
C9 C8 H8 126.4 . .
N2 C9 C8 111.5(11) . .
N2 C9 C10 121.1(11) . .
C8 C9 C10 127.4(12) . .
C9 C10 C11 127.1(12) . .
C9 C10 C26 116.9(11) . .
C11 C10 C26 115.9(11) . .
N3 C11 C10 122.5(11) . .
N3 C11 C12 106.4(10) . .
C10 C11 C12 131.1(12) . .
C13 C12 C11 110.6(12) . .
C13 C12 H12 124.7 . .
C11 C12 H12 124.7 . .
C12 C13 C14 105.7(11) . .
C12 C13 H13 127.1 . .
C14 C13 H13 127.1 . .
N3 C14 C15 124.9(11) . .
N3 C14 C13 109.5(11) . .
C15 C14 C13 125.7(12) . .
C14 C15 C16 122.7(11) . .
C14 C15 C32 121.5(11) . .
C16 C15 C32 115.4(10) . .
N4 C16 C17 110.2(10) . .
N4 C16 C15 122.4(10) . .
C17 C16 C15 127.4(11) . .
C18 C17 C16 105.9(11) . .
C18 C17 H17 127.1 . .
C16 C17 H17 127.1 . .
C19 C18 C17 106.6(11) . .
C19 C18 H18 126.7 . .
C17 C18 H18 126.7 . .
N4 C19 C18 111.1(10) . .
N4 C19 C38 118.0(11) . .
C18 C19 C38 130.6(11) . .
C25 C20 C21 113.7(12) . .
C25 C20 C5 125.4(11) . .
C21 C20 C5 120.8(12) . .
F1 C21 C20 121.8(12) . .
F1 C21 C22 116.0(12) . .
C20 C21 C22 122.2(13) . .
C23 C22 F2 121.0(13) . .
C23 C22 C21 119.9(13) . .
F2 C22 C21 119.1(14) . .
C22 C23 F3 120.8(14) . .
C22 C23 C24 122.5(13) . .
F3 C23 C24 116.6(15) . .
F4 C24 C23 123.0(13) . .
F4 C24 C25 121.8(14) . .
C23 C24 C25 115.1(14) . .
F5 C25 C20 118.0(11) . .
F5 C25 C24 115.5(13) . .
C20 C25 C24 126.5(13) . .
C31 C26 C27 117.0(13) . .
C31 C26 C10 121.5(12) . .
C27 C26 C10 121.4(13) . .
F6 C27 C28 120.9(13) . .
F6 C27 C26 119.3(13) . .
C28 C27 C26 119.9(13) . .
C29 C28 F7 120.8(15) . .
C29 C28 C27 121.3(15) . .
F7 C28 C27 117.9(14) . .
C28 C29 F8 120.3(16) . .
C28 C29 C30 121.2(15) . .
F8 C29 C30 118.5(16) . .
F9 C30 C29 121.7(15) . .
F9 C30 C31 118.0(15) . .
C29 C30 C31 120.3(15) . .
F10 C31 C26 119.9(13) . .
F10 C31 C30 119.8(14) . .
C26 C31 C30 120.3(15) . .
C33 C32 C37 116.8(12) . .
C33 C32 C15 120.0(12) . .
C37 C32 C15 123.1(11) . .
C32 C33 F11 120.4(11) . .
C32 C33 C34 123.3(13) . .
F11 C33 C34 116.1(11) . .
C35 C34 F12 119.5(12) . .
C35 C34 C33 120.0(13) . .
F12 C34 C33 120.3(13) . .
C34 C35 F13 122.6(13) . .
C34 C35 C36 119.2(13) . .
F13 C35 C36 118.2(13) . .
F14 C36 C37 120.1(12) . .
F14 C36 C35 120.2(13) . .
C37 C36 C35 119.8(13) . .
F15 C37 C32 121.7(12) . .
F15 C37 C36 117.4(12) . .
C32 C37 C36 120.9(12) . .
O1 C38 C19 123.4(11) . .
O1 C38 C39 118.5(11) . .
C19 C38 C39 117.9(12) . .
C44 C39 C40 114.4(12) . .
C44 C39 C38 121.4(13) . .
C40 C39 C38 123.9(11) . .
F16 C40 C39 121.2(11) . .
F16 C40 C41 116.1(13) . .
C39 C40 C41 122.7(12) . .
F17 C41 C42 122.4(15) . .
F17 C41 C40 119.7(14) . .
C42 C41 C40 117.6(15) . .
C43 C42 C41 122.1(14) . .
C43 C42 F18 119.2(16) . .
C41 C42 F18 118.3(17) . .
C42 C43 F19 120.9(13) . .
C42 C43 C44 119.2(12) . .
F19 C43 C44 119.7(14) . .
F20 C44 C39 118.8(12) . .
F20 C44 C43 117.6(11) . .
C39 C44 C43 123.5(14) . .
Cl1 C45 Cl2 113.9(10) . .
Cl1 C45 H45A 108.8 . .
Cl2 C45 H45A 108.8 . .
Cl1 C45 H45B 108.8 . .
Cl2 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
Cl4 C46 Cl3 113.3(11) . .
Cl4 C46 H46A 108.9 . .
Cl3 C46 H46A 108.9 . .
Cl4 C46 H46B 108.9 . .
Cl3 C46 H46B 108.9 . .
H46A C46 H46B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.896(9) .
Cu1 N4 1.920(10) .
Cu1 N3 1.932(9) .
Cu1 N1 1.962(10) .
Cl1 C45 1.698(17) .
Cl2 C45 1.724(17) .
Cl3 C46 1.715(18) .
Cl4 C46 1.71(2) .
F1 C21 1.333(13) .
F2 C22 1.354(14) .
F3 C23 1.347(13) .
F4 C24 1.294(14) .
F5 C25 1.368(13) .
F6 C27 1.315(14) .
F7 C28 1.345(15) .
F8 C29 1.351(15) .
F9 C30 1.348(15) .
F10 C31 1.311(15) .
F11 C33 1.361(13) .
F12 C34 1.347(14) .
F13 C35 1.336(14) .
F14 C36 1.354(14) .
F15 C37 1.345(13) .
F16 C40 1.355(13) .
F17 C41 1.338(15) .
F18 C42 1.364(15) .
F19 C43 1.339(13) .
F20 C44 1.339(14) .
N1 C4 1.386(13) .
N1 C1 1.393(14) .
N2 C9 1.369(14) .
N2 C6 1.393(13) .
N3 C14 1.350(14) .
N3 C11 1.383(13) .
N4 C16 1.364(13) .
N4 C19 1.374(13) .
O1 C38 1.221(13) .
C1 C1 1.40(2) 3_666
C1 C2 1.438(15) .
C2 C3 1.344(14) .
C2 H2 0.9300 .
C3 C4 1.431(15) .
C3 H3 0.9300 .
C4 C5 1.411(15) .
C5 C6 1.364(15) .
C5 C20 1.508(15) .
C6 C7 1.464(15) .
C7 C8 1.357(15) .
C7 H7 0.9300 .
C8 C9 1.396(15) .
C8 H8 0.9300 .
C9 C10 1.399(16) .
C10 C11 1.406(15) .
C10 C26 1.513(16) .
C11 C12 1.425(15) .
C12 C13 1.315(15) .
C12 H12 0.9300 .
C13 C14 1.441(15) .
C13 H13 0.9300 .
C14 C15 1.383(15) .
C15 C16 1.459(15) .
C15 C32 1.497(15) .
C16 C17 1.422(15) .
C17 C18 1.396(15) .
C17 H17 0.9300 .
C18 C19 1.390(16) .
C18 H18 0.9300 .
C19 C38 1.454(16) .
C20 C25 1.371(16) .
C20 C21 1.375(16) .
C21 C22 1.394(16) .
C22 C23 1.329(17) .
C23 C24 1.361(18) .
C24 C25 1.394(17) .
C26 C31 1.380(17) .
C26 C27 1.435(16) .
C27 C28 1.382(17) .
C28 C29 1.314(18) .
C29 C30 1.364(19) .
C30 C31 1.398(18) .
C32 C33 1.356(16) .
C32 C37 1.360(16) .
C33 C34 1.386(16) .
C34 C35 1.306(17) .
C35 C36 1.405(17) .
C36 C37 1.387(16) .
C38 C39 1.498(15) .
C39 C44 1.371(16) .
C39 C40 1.387(17) .
C40 C41 1.409(18) .
C41 C42 1.35(2) .
C42 C43 1.324(18) .
C43 C44 1.378(17) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
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_4
N2 Cu1 N1 C4 -47.0(8) . .
N4 Cu1 N1 C4 112.0(8) . .
N3 Cu1 N1 C4 -142.1(9) . .
N2 Cu1 N1 C1 169.7(9) . .
N4 Cu1 N1 C1 -31.4(9) . .
N3 Cu1 N1 C1 74.6(12) . .
N4 Cu1 N2 C9 94.4(14) . .
N3 Cu1 N2 C9 -5.7(10) . .
N1 Cu1 N2 C9 -156.3(10) . .
N4 Cu1 N2 C6 -71.8(15) . .
N3 Cu1 N2 C6 -171.9(9) . .
N1 Cu1 N2 C6 37.5(9) . .
N2 Cu1 N3 C14 -177.6(10) . .
N4 Cu1 N3 C14 24.2(10) . .
N1 Cu1 N3 C14 -83.4(12) . .
N2 Cu1 N3 C11 -3.4(9) . .
N4 Cu1 N3 C11 -161.6(9) . .
N1 Cu1 N3 C11 90.7(12) . .
N2 Cu1 N4 C16 -130.0(11) . .
N3 Cu1 N4 C16 -29.5(9) . .
N1 Cu1 N4 C16 122.2(9) . .
N2 Cu1 N4 C19 67.1(15) . .
N3 Cu1 N4 C19 167.6(9) . .
N1 Cu1 N4 C19 -40.7(10) . .
C4 N1 C1 C1 175.9(13) . 3_666
Cu1 N1 C1 C1 -37.0(18) . 3_666
C4 N1 C1 C2 -6.4(12) . .
Cu1 N1 C1 C2 140.7(8) . .
N1 C1 C2 C3 5.0(13) . .
C1 C1 C2 C3 -177.5(15) 3_666 .
C1 C2 C3 C4 -1.5(13) . .
C1 N1 C4 C5 -172.3(10) . .
Cu1 N1 C4 C5 36.5(13) . .
C1 N1 C4 C3 5.5(12) . .
Cu1 N1 C4 C3 -145.8(8) . .
C2 C3 C4 N1 -2.6(13) . .
C2 C3 C4 C5 174.9(11) . .
N1 C4 C5 C6 -0.8(18) . .
C3 C4 C5 C6 -178.0(12) . .
N1 C4 C5 C20 177.1(10) . .
C3 C4 C5 C20 -0.1(17) . .
C4 C5 C6 N2 -11.4(19) . .
C20 C5 C6 N2 170.7(10) . .
C4 C5 C6 C7 161.7(11) . .
C20 C5 C6 C7 -16.2(19) . .
C9 N2 C6 C5 175.4(11) . .
Cu1 N2 C6 C5 -15.7(15) . .
C9 N2 C6 C7 0.9(12) . .
Cu1 N2 C6 C7 169.8(7) . .
C5 C6 C7 C8 -174.8(12) . .
N2 C6 C7 C8 -1.0(13) . .
C6 C7 C8 C9 0.6(13) . .
C6 N2 C9 C8 -0.6(13) . .
Cu1 N2 C9 C8 -168.6(8) . .
C6 N2 C9 C10 177.5(11) . .
Cu1 N2 C9 C10 9.5(16) . .
C7 C8 C9 N2 0.0(14) . .
C7 C8 C9 C10 -178.0(12) . .
N2 C9 C10 C11 -3.6(19) . .
C8 C9 C10 C11 174.2(12) . .
N2 C9 C10 C26 176.5(11) . .
C8 C9 C10 C26 -5.7(19) . .
C14 N3 C11 C10 -176.1(11) . .
Cu1 N3 C11 C10 8.9(16) . .
C14 N3 C11 C12 2.0(13) . .
Cu1 N3 C11 C12 -173.0(7) . .
C9 C10 C11 N3 -5.8(19) . .
C26 C10 C11 N3 174.1(10) . .
C9 C10 C11 C12 176.6(12) . .
C26 C10 C11 C12 -3.4(19) . .
N3 C11 C12 C13 -0.2(14) . .
C10 C11 C12 C13 177.7(13) . .
C11 C12 C13 C14 -1.6(15) . .
C11 N3 C14 C15 176.4(11) . .
Cu1 N3 C14 C15 -8.5(17) . .
C11 N3 C14 C13 -3.0(13) . .
Cu1 N3 C14 C13 172.0(7) . .
C12 C13 C14 N3 2.9(14) . .
C12 C13 C14 C15 -176.5(12) . .
N3 C14 C15 C16 -11.9(19) . .
C13 C14 C15 C16 167.4(11) . .
N3 C14 C15 C32 175.6(11) . .
C13 C14 C15 C32 -5.0(19) . .
C19 N4 C16 C17 7.4(12) . .
Cu1 N4 C16 C17 -158.6(8) . .
C19 N4 C16 C15 -174.2(10) . .
Cu1 N4 C16 C15 19.9(15) . .
C14 C15 C16 N4 6.0(17) . .
C32 C15 C16 N4 178.9(10) . .
C14 C15 C16 C17 -175.8(12) . .
C32 C15 C16 C17 -3.0(17) . .
N4 C16 C17 C18 -6.6(13) . .
C15 C16 C17 C18 175.1(11) . .
C16 C17 C18 C19 3.1(14) . .
C16 N4 C19 C18 -5.4(13) . .
Cu1 N4 C19 C18 160.1(8) . .
C16 N4 C19 C38 168.9(10) . .
Cu1 N4 C19 C38 -25.6(15) . .
C17 C18 C19 N4 1.4(14) . .
C17 C18 C19 C38 -172.0(12) . .
C6 C5 C20 C25 124.4(14) . .
C4 C5 C20 C25 -53.7(17) . .
C6 C5 C20 C21 -59.1(16) . .
C4 C5 C20 C21 122.8(13) . .
C25 C20 C21 F1 -177.5(11) . .
C5 C20 C21 F1 5.5(19) . .
C25 C20 C21 C22 -1.5(19) . .
C5 C20 C21 C22 -178.4(11) . .
F1 C21 C22 C23 -179.9(12) . .
C20 C21 C22 C23 4(2) . .
F1 C21 C22 F2 -1.7(17) . .
C20 C21 C22 F2 -177.9(11) . .
F2 C22 C23 F3 -3(2) . .
C21 C22 C23 F3 175.0(11) . .
F2 C22 C23 C24 -179.9(12) . .
C21 C22 C23 C24 -2(2) . .
C22 C23 C24 F4 -178.3(13) . .
F3 C23 C24 F4 5(2) . .
C22 C23 C24 C25 -2(2) . .
F3 C23 C24 C25 -179.3(11) . .
C21 C20 C25 F5 179.0(11) . .
C5 C20 C25 F5 -4.3(19) . .
C21 C20 C25 C24 -3(2) . .
C5 C20 C25 C24 173.7(12) . .
F4 C24 C25 F5 -0.9(18) . .
C23 C24 C25 F5 -176.9(11) . .
F4 C24 C25 C20 -179.0(12) . .
C23 C24 C25 C20 5(2) . .
C9 C10 C26 C31 113.4(13) . .
C11 C10 C26 C31 -66.5(15) . .
C9 C10 C26 C27 -62.9(15) . .
C11 C10 C26 C27 117.2(13) . .
C31 C26 C27 F6 -179.0(11) . .
C10 C26 C27 F6 -2.5(17) . .
C31 C26 C27 C28 0.7(17) . .
C10 C26 C27 C28 177.1(11) . .
F6 C27 C28 C29 -178.9(12) . .
C26 C27 C28 C29 1.5(19) . .
F6 C27 C28 F7 0.5(17) . .
C26 C27 C28 F7 -179.1(10) . .
F7 C28 C29 F8 1(2) . .
C27 C28 C29 F8 -179.5(11) . .
F7 C28 C29 C30 177.4(12) . .
C27 C28 C29 C30 -3(2) . .
C28 C29 C30 F9 -177.8(12) . .
F8 C29 C30 F9 -2(2) . .
C28 C29 C30 C31 3(2) . .
F8 C29 C30 C31 179.1(11) . .
C27 C26 C31 F10 178.6(10) . .
C10 C26 C31 F10 2.1(18) . .
C27 C26 C31 C30 -1.1(18) . .
C10 C26 C31 C30 -177.5(11) . .
F9 C30 C31 F10 0.4(19) . .
C29 C30 C31 F10 179.8(12) . .
F9 C30 C31 C26 -179.9(11) . .
C29 C30 C31 C26 -1(2) . .
C14 C15 C32 C33 -68.9(16) . .
C16 C15 C32 C33 118.1(12) . .
C14 C15 C32 C37 114.2(14) . .
C16 C15 C32 C37 -58.7(16) . .
C37 C32 C33 F11 176.6(11) . .
C15 C32 C33 F11 -0.5(18) . .
C37 C32 C33 C34 1(2) . .
C15 C32 C33 C34 -176.1(11) . .
C32 C33 C34 C35 -2(2) . .
F11 C33 C34 C35 -177.5(12) . .
C32 C33 C34 F12 -177.7(12) . .
F11 C33 C34 F12 6.4(18) . .
F12 C34 C35 F13 -2(2) . .
C33 C34 C35 F13 -178.2(12) . .
F12 C34 C35 C36 177.3(12) . .
C33 C34 C35 C36 1(2) . .
C34 C35 C36 F14 179.5(12) . .
F13 C35 C36 F14 -1.2(19) . .
C34 C35 C36 C37 0(2) . .
F13 C35 C36 C37 179.3(12) . .
C33 C32 C37 F15 178.0(11) . .
C15 C32 C37 F15 -5.1(19) . .
C33 C32 C37 C36 0.2(19) . .
C15 C32 C37 C36 177.1(12) . .
F14 C36 C37 F15 2.0(18) . .
C35 C36 C37 F15 -178.5(11) . .
F14 C36 C37 C32 179.8(11) . .
C35 C36 C37 C32 -1(2) . .
N4 C19 C38 O1 -9.5(18) . .
C18 C19 C38 O1 163.4(13) . .
N4 C19 C38 C39 175.1(10) . .
C18 C19 C38 C39 -12(2) . .
O1 C38 C39 C44 -42.1(18) . .
C19 C38 C39 C44 133.5(13) . .
O1 C38 C39 C40 131.1(14) . .
C19 C38 C39 C40 -53.3(18) . .
C44 C39 C40 F16 177.2(12) . .
C38 C39 C40 F16 4(2) . .
C44 C39 C40 C41 -2(2) . .
C38 C39 C40 C41 -175.1(13) . .
F16 C40 C41 F17 -2(2) . .
C39 C40 C41 F17 176.5(13) . .
F16 C40 C41 C42 -175.8(13) . .
C39 C40 C41 C42 3(2) . .
F17 C41 C42 C43 -179.4(14) . .
C40 C41 C42 C43 -6(2) . .
F17 C41 C42 F18 8(2) . .
C40 C41 C42 F18 -178.8(13) . .
C41 C42 C43 F19 -178.2(14) . .
F18 C42 C43 F19 -5(2) . .
C41 C42 C43 C44 8(2) . .
F18 C42 C43 C44 -179.7(12) . .
C40 C39 C44 F20 178.6(12) . .
C38 C39 C44 F20 -7.6(19) . .
C40 C39 C44 C43 3(2) . .
C38 C39 C44 C43 176.9(13) . .
C42 C43 C44 F20 178.2(13) . .
F19 C43 C44 F20 4.0(19) . .
C42 C43 C44 C39 -6(2) . .
F19 C43 C44 C39 179.6(12) . .
