#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:36:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180087 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/33/7053368.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_7053368
loop_
_publ_author_name
'Adarsh, N. N.'
'Tocher, Derek A.'
'Ribas, Joan'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Metalla-macro-tricyclic cryptands: anion encapsulation and selective
 separation of sulfate via in situ crystallization
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2458
_journal_paper_doi               10.1039/b9nj00556k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C74 H88 Cu2 F12 N16 O22 Si2'
_chemical_formula_weight         1964.86
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.233(12)
_cell_angle_beta                 97.716(12)
_cell_angle_gamma                113.793(8)
_cell_formula_units_Z            1
_cell_length_a                   13.089(5)
_cell_length_b                   13.512(5)
_cell_length_c                   14.983(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2251.2(18)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'MERCURY 2.3, ORTEP3V2'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14018
_diffrn_reflns_theta_full        20.58
_diffrn_reflns_theta_max         20.58
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0837P)²+4.3105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                3339
_reflns_number_total             4545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00556k.txt
_cod_data_source_block           2
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2251.1(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053368
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_group
Cu1 Cu 0.58363(7) 0.82943(7) 0.73338(6) 0.0245(3) Uani 1 1 d . .
Si1 Si 0.27247(16) -0.01062(16) 0.85209(13) 0.0245(5) Uani 1 1 d . .
F1 F 0.2242(4) -0.0025(4) 0.7473(3) 0.0578(13) Uani 1 1 d . .
F2 F 0.3151(3) -0.1066(3) 0.7968(3) 0.0432(11) Uani 1 1 d . .
F3 F 0.3304(4) -0.0153(3) 0.9579(3) 0.0499(12) Uani 1 1 d . .
F4 F 0.1469(3) -0.1172(3) 0.8427(3) 0.0389(11) Uani 1 1 d . .
F5 F 0.2384(3) 0.0895(3) 0.9106(3) 0.0493(12) Uani 1 1 d . .
F6 F 0.4042(3) 0.0975(3) 0.8616(3) 0.0358(10) Uani 1 1 d . .
N1 N 0.5869(5) 0.9540(4) 0.6789(4) 0.0225(14) Uani 1 1 d . .
C2 C 0.6670(6) 0.9981(6) 0.6345(5) 0.0255(17) Uani 1 1 d . .
H2 H 0.7195 0.9686 0.6260 0.031 Uiso 1 1 calc R .
C3 C 0.6743(6) 1.0853(6) 0.6010(5) 0.0294(18) Uani 1 1 d . .
H3 H 0.7303 1.1130 0.5694 0.035 Uiso 1 1 calc R .
C4 C 0.5990(6) 1.1318(6) 0.6142(5) 0.0289(18) Uani 1 1 d . .
H4 H 0.6042 1.1917 0.5925 0.035 Uiso 1 1 calc R .
C5 C 0.5156(6) 1.0882(6) 0.6601(5) 0.0246(17) Uani 1 1 d . .
C6 C 0.5113(6) 0.9975(6) 0.6900(5) 0.0271(18) Uani 1 1 d . .
H6 H 0.4537 0.9656 0.7189 0.032 Uiso 1 1 calc R .
N7 N 0.4381(5) 1.1320(5) 0.6824(4) 0.0319(15) Uani 1 1 d . .
H7 H 0.4047 1.1138 0.7255 0.038 Uiso 1 1 calc R .
C8 C 0.4104(6) 1.2005(6) 0.6425(5) 0.0293(18) Uani 1 1 d . .
O9 O 0.4409(4) 1.2196(4) 0.5724(3) 0.0346(13) Uani 1 1 d . .
C10 C 0.3442(6) 1.2556(6) 0.6912(5) 0.0283(18) Uani 1 1 d . .
C11 C 0.2794(6) 1.2909(6) 0.6386(5) 0.0346(19) Uani 1 1 d . .
H11 H 0.2678 1.2693 0.5723 0.041 Uiso 1 1 calc R .
C12 C 0.2318(7) 1.3581(7) 0.6838(5) 0.039(2) Uani 1 1 d . .
H12 H 0.1862 1.3793 0.6476 0.047 Uiso 1 1 calc R .
C13 C 0.2517(6) 1.3934(6) 0.7820(5) 0.0318(19) Uani 1 1 d . .
H13 H 0.2231 1.4419 0.8124 0.038 Uiso 1 1 calc R .
C14 C 0.3146(6) 1.3568(6) 0.8361(5) 0.0282(18) Uani 1 1 d . .
C15 C 0.3602(6) 1.2877(6) 0.7904(5) 0.0280(18) Uani 1 1 d . .
H15 H 0.4017 1.2626 0.8261 0.034 Uiso 1 1 calc R .
C16 C 0.3443(6) 1.4066(6) 0.9439(5) 0.0283(18) Uani 1 1 d . .
O17 O 0.3709(4) 1.5089(4) 0.9848(3) 0.0360(13) Uani 1 1 d . .
N18 N 0.3428(5) 1.3334(5) 0.9908(4) 0.0293(15) Uani 1 1 d . .
H18 H 0.3225 1.2633 0.9559 0.035 Uiso 1 1 calc R .
C19 C 0.3713(6) 1.3606(6) 1.0909(5) 0.0261(17) Uani 1 1 d . .
C20 C 0.3868(6) 1.4634(6) 1.1579(5) 0.036(2) Uani 1 1 d . .
H20 H 0.3755 1.5185 1.1376 0.043 Uiso 1 1 calc R .
C21 C 0.4191(6) 1.4814(6) 1.2548(5) 0.0335(19) Uani 1 1 d . .
H21 H 0.4305 1.5493 1.3005 0.040 Uiso 1 1 calc R .
C22 C 0.4341(6) 1.3984(6) 1.2830(5) 0.0303(18) Uani 1 1 d . .
H22 H 0.4587 1.4125 1.3482 0.036 Uiso 1 1 calc R .
N23 N 0.4146(4) 1.2976(5) 1.2196(4) 0.0230(14) Uani 1 1 d . .
C24 C 0.3842(6) 1.2800(6) 1.1265(5) 0.0246(17) Uani 1 1 d . .
H24 H 0.3709 1.2100 1.0827 0.029 Uiso 1 1 calc R .
N25 N 0.4135(4) 0.7295(4) 0.6629(4) 0.0214(14) Uani 1 1 d . .
C26 C 0.3715(6) 0.7127(6) 0.5707(5) 0.0316(19) Uani 1 1 d . .
H26 H 0.4233 0.7400 0.5358 0.038 Uiso 1 1 calc R .
C27 C 0.2553(6) 0.6569(6) 0.5262(5) 0.039(2) Uani 1 1 d . .
H27 H 0.2297 0.6460 0.4618 0.047 Uiso 1 1 calc R .
C28 C 0.1754(6) 0.6166(6) 0.5761(5) 0.036(2) Uani 1 1 d . .
H28 H 0.0960 0.5816 0.5475 0.043 Uiso 1 1 calc R .
C29 C 0.2189(6) 0.6306(6) 0.6704(5) 0.0253(17) Uani 1 1 d . .
C30 C 0.3371(6) 0.6862(5) 0.7111(5) 0.0244(17) Uani 1 1 d . .
H30 H 0.3650 0.6941 0.7743 0.029 Uiso 1 1 calc R .
N31 N 0.1451(5) 0.5968(5) 0.7302(4) 0.0299(15) Uani 1 1 d . .
H31 H 0.1695 0.6400 0.7898 0.036 Uiso 1 1 calc R .
C32 C 0.0390(6) 0.5018(6) 0.7011(5) 0.0271(18) Uani 1 1 d . .
O33 O -0.0014(4) 0.4320(4) 0.6189(3) 0.0329(12) Uani 1 1 d . .
C34 C -0.0240(5) 0.4928(6) 0.7771(5) 0.0265(18) Uani 1 1 d . .
C35 C -0.1001(6) 0.3835(6) 0.7741(5) 0.035(2) Uani 1 1 d . .
H35 H -0.1136 0.3180 0.7242 0.042 Uiso 1 1 calc R .
C36 C -0.1561(6) 0.3733(7) 0.8464(5) 0.039(2) Uani 1 1 d . .
H36 H -0.2071 0.3006 0.8448 0.047 Uiso 1 1 calc R .
C37 C -0.1360(6) 0.4708(7) 0.9209(5) 0.037(2) Uani 1 1 d . .
H37 H -0.1734 0.4632 0.9691 0.044 Uiso 1 1 calc R .
C38 C -0.0605(6) 0.5797(6) 0.9239(5) 0.0290(18) Uani 1 1 d . .
C39 C -0.0085(6) 0.5894(6) 0.8502(5) 0.0252(17) Uani 1 1 d . .
H39 H 0.0380 0.6623 0.8496 0.030 Uiso 1 1 calc R .
C40 C -0.0375(7) 0.6832(6) 1.0064(5) 0.0340(19) Uani 1 1 d . .
O41 O -0.1039(5) 0.6816(5) 1.0572(4) 0.0557(16) Uani 1 1 d . .
N42 N 0.0614(5) 0.7777(5) 1.0198(4) 0.0370(16) Uani 1 1 d . .
H42 H 0.1081 0.7690 0.9869 0.044 Uiso 1 1 calc R .
C43 C 0.0950(6) 0.8901(6) 1.0834(5) 0.0315(19) Uani 1 1 d . .
C44 C 0.0146(7) 0.9341(7) 1.0952(5) 0.044(2) Uani 1 1 d . .
H44 H -0.0637 0.8884 1.0630 0.053 Uiso 1 1 calc R .
C45 C 0.0546(7) 1.0462(7) 1.1556(5) 0.044(2) Uani 1 1 d . .
H45 H 0.0038 1.0778 1.1644 0.052 Uiso 1 1 calc R .
C46 C 0.1703(6) 1.1105(7) 1.2026(5) 0.036(2) Uani 1 1 d . .
H46 H 0.1962 1.1858 1.2435 0.043 Uiso 1 1 calc R .
N47 N 0.2480(5) 1.0708(5) 1.1928(4) 0.0235(14) Uani 1 1 d . .
C48 C 0.2077(6) 0.9602(6) 1.1344(5) 0.0269(18) Uani 1 1 d . .
H48 H 0.2602 0.9303 1.1290 0.032 Uiso 1 1 calc R .
O49 O 0.5287(5) 0.9104(5) 0.8649(4) 0.0322(12) Uani 1 1 d D .
O50 O 0.6369(4) 0.7435(4) 0.5915(3) 0.0312(12) Uani 1 1 d D .
O51 O 0.2447(4) 0.7517(4) 0.9339(4) 0.0463(14) Uani 1 1 d . .
O52A O 0.8290(9) 0.7059(9) 0.5956(7) 0.033(3) Uiso 0.52 1 d P 1
C53A C 0.8691(16) 0.6409(16) 0.6449(14) 0.066(5) Uiso 0.52 1 d P 1
O52B O 0.8609(11) 0.7672(12) 0.5920(8) 0.053(4) Uiso 0.48 1 d P 2
C53B C 0.903(3) 0.685(3) 0.605(2) 0.116(10) Uiso 0.48 1 d P 2
O54A O 0.0241(10) 0.8575(10) 0.2868(8) 0.064(3) Uiso 0.52 1 d P .
O54B O 0.0723(12) 0.7999(11) 0.4406(9) 0.056(4) Uiso 0.40 1 d P .
O54C O -0.0869(13) 1.0134(12) 0.5544(10) 0.061(4) Uiso 0.40 1 d P .
O54D O 0.025(2) 0.877(2) 0.369(2) 0.079(8) Uiso 0.24 1 d P .
O55A O 0.3895(10) 0.7258(9) 0.0603(8) 0.059(3) Uiso 0.50 1 d P .
O55B O 0.4252(10) 0.7223(10) -0.0234(8) 0.061(3) Uiso 0.50 1 d P .
O56A O 0.0255(9) 0.8858(10) 0.5992(8) 0.059(3) Uiso 0.52 1 d P .
O56B O 0.0422(12) 0.9746(13) 0.6259(10) 0.079(4) Uiso 0.48 1 d P .
H49A H 0.568(5) 0.937(5) 0.9191(17) 0.02(2) Uiso 1 1 d D .
H49B H 0.472(3) 0.920(6) 0.861(5) 0.03(2) Uiso 1 1 d D .
H50A H 0.701(3) 0.749(7) 0.597(6) 0.050 Uiso 1 1 d D .
H50B H 0.620(7) 0.752(7) 0.542(3) 0.050 Uiso 1 1 d 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'
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'
Si Si 0.0817 0.0704 '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
N47 Cu1 N25 178.3(2) 2_677 .
N47 Cu1 N23 89.0(2) 2_677 2_677
N25 Cu1 N23 90.3(2) . 2_677
N47 Cu1 N1 90.3(2) 2_677 .
N25 Cu1 N1 90.5(2) . .
N23 Cu1 N1 176.0(2) 2_677 .
N47 Cu1 O49 90.0(2) 2_677 .
N25 Cu1 O49 88.5(2) . .
N23 Cu1 O49 93.2(2) 2_677 .
N1 Cu1 O49 90.7(2) . .
F4 Si1 F1 92.9(2) . .
F4 Si1 F5 92.8(2) . .
F1 Si1 F5 91.4(3) . .
F4 Si1 F2 90.1(2) . .
F1 Si1 F2 90.2(2) . .
F5 Si1 F2 176.6(2) . .
F4 Si1 F3 90.4(2) . .
F1 Si1 F3 176.3(3) . .
F5 Si1 F3 90.1(2) . .
F2 Si1 F3 88.1(2) . .
F4 Si1 F6 178.5(2) . .
F1 Si1 F6 87.6(2) . .
F5 Si1 F6 88.6(2) . .
F2 Si1 F6 88.6(2) . .
F3 Si1 F6 89.0(2) . .
C2 N1 C6 118.0(6) . .
C2 N1 Cu1 121.1(4) . .
C6 N1 Cu1 120.9(4) . .
N1 C2 C3 122.3(6) . .
N1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C2 C3 C4 120.0(6) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 119.0(6) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C4 C5 C6 117.9(6) . .
C4 C5 N7 124.5(6) . .
C6 C5 N7 117.6(6) . .
N1 C6 C5 122.9(6) . .
N1 C6 H6 118.6 . .
C5 C6 H6 118.6 . .
C8 N7 C5 126.3(6) . .
C8 N7 H7 116.9 . .
C5 N7 H7 116.9 . .
O9 C8 N7 122.3(6) . .
O9 C8 C10 121.3(6) . .
N7 C8 C10 116.3(6) . .
C11 C10 C15 119.1(6) . .
C11 C10 C8 118.6(6) . .
C15 C10 C8 121.6(6) . .
C10 C11 C12 120.5(7) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 120.1(7) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 120.3(6) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 119.3(6) . .
C15 C14 C16 121.7(6) . .
C13 C14 C16 118.5(6) . .
C14 C15 C10 120.6(6) . .
C14 C15 H15 119.7 . .
C10 C15 H15 119.7 . .
O17 C16 N18 123.6(7) . .
O17 C16 C14 120.5(6) . .
N18 C16 C14 115.8(6) . .
C16 N18 C19 126.3(6) . .
C16 N18 H18 116.8 . .
C19 N18 H18 116.8 . .
C24 C19 C20 117.3(6) . .
C24 C19 N18 118.1(6) . .
C20 C19 N18 124.6(6) . .
C21 C20 C19 118.8(7) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C22 C21 C20 119.5(7) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
N23 C22 C21 122.2(6) . .
N23 C22 H22 118.9 . .
C21 C22 H22 118.9 . .
C24 N23 C22 118.6(6) . .
C24 N23 Cu1 121.4(4) . 2_677
C22 N23 Cu1 119.8(5) . 2_677
N23 C24 C19 123.4(6) . .
N23 C24 H24 118.3 . .
C19 C24 H24 118.3 . .
C26 N25 C30 117.7(6) . .
C26 N25 Cu1 122.2(5) . .
C30 N25 Cu1 119.9(4) . .
N25 C26 C27 122.4(7) . .
N25 C26 H26 118.8 . .
C27 C26 H26 118.8 . .
C26 C27 C28 120.6(7) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C27 C28 C29 117.0(7) . .
C27 C28 H28 121.5 . .
C29 C28 H28 121.5 . .
C30 C29 C28 119.7(6) . .
C30 C29 N31 118.1(6) . .
C28 C29 N31 122.1(6) . .
N25 C30 C29 122.6(6) . .
N25 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C32 N31 C29 125.8(6) . .
C32 N31 H31 117.1 . .
C29 N31 H31 117.1 . .
O33 C32 N31 122.3(6) . .
O33 C32 C34 123.3(6) . .
N31 C32 C34 114.4(6) . .
C39 C34 C35 119.3(7) . .
C39 C34 C32 122.0(6) . .
C35 C34 C32 118.7(6) . .
C36 C35 C34 119.5(7) . .
C36 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
C37 C36 C35 120.3(7) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C36 C37 C38 120.4(7) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C39 C38 C37 118.9(7) . .
C39 C38 C40 121.7(7) . .
C37 C38 C40 119.4(7) . .
C38 C39 C34 121.5(6) . .
C38 C39 H39 119.2 . .
C34 C39 H39 119.2 . .
O41 C40 N42 123.2(7) . .
O41 C40 C38 122.4(7) . .
N42 C40 C38 114.4(7) . .
C40 N42 C43 125.6(6) . .
C40 N42 H42 117.2 . .
C43 N42 H42 117.2 . .
C48 C43 C44 117.8(7) . .
C48 C43 N42 120.3(6) . .
C44 C43 N42 121.8(7) . .
C45 C44 C43 118.6(7) . .
C45 C44 H44 120.7 . .
C43 C44 H44 120.7 . .
C46 C45 C44 119.0(7) . .
C46 C45 H45 120.5 . .
C44 C45 H45 120.5 . .
N47 C46 C45 123.5(7) . .
N47 C46 H46 118.2 . .
C45 C46 H46 118.2 . .
C46 N47 C48 117.0(6) . .
C46 N47 Cu1 120.9(5) . 2_677
C48 N47 Cu1 122.1(4) . 2_677
N47 C48 C43 124.0(6) . .
N47 C48 H48 118.0 . .
C43 C48 H48 118.0 . .
Cu1 O49 H49A 124(5) . .
Cu1 O49 H49B 125(5) . .
H49A O49 H49B 112(7) . .
H50A O50 H50B 106(8) . .
O52A O52A C53A 0(10) 1 .
O52A C53A O52A 0.0(11) 1 .
O52B O52B C53B 0(10) 1 .
O52B C53B O52B 0.0(14) 1 .
O54A O54D O54C 127(2) . 2_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N47 2.015(6) 2_677
Cu1 N25 2.022(5) .
Cu1 N23 2.027(5) 2_677
Cu1 N1 2.043(5) .
Cu1 O49 2.341(5) .
Si1 F4 1.648(4) .
Si1 F1 1.661(5) .
Si1 F5 1.664(4) .
Si1 F2 1.680(4) .
Si1 F3 1.692(4) .
Si1 F6 1.709(4) .
N1 C2 1.336(8) .
N1 C6 1.348(8) .
C2 C3 1.372(9) .
C2 H2 0.9300 .
C3 C4 1.375(9) .
C3 H3 0.9300 .
C4 C5 1.381(9) .
C4 H4 0.9300 .
C5 C6 1.395(9) .
C5 N7 1.402(8) .
C6 H6 0.9300 .
N7 C8 1.359(8) .
N7 H7 0.8600 .
C8 O9 1.225(8) .
C8 C10 1.498(10) .
C10 C11 1.383(9) .
C10 C15 1.394(9) .
C11 C12 1.385(10) .
C11 H11 0.9300 .
C12 C13 1.374(10) .
C12 H12 0.9300 .
C13 C14 1.392(9) .
C13 H13 0.9300 .
C14 C15 1.386(9) .
C14 C16 1.504(10) .
C15 H15 0.9300 .
C16 O17 1.231(8) .
C16 N18 1.350(8) .
N18 C19 1.405(8) .
N18 H18 0.8600 .
C19 C24 1.389(9) .
C19 C20 1.401(9) .
C20 C21 1.382(10) .
C20 H20 0.9300 .
C21 C22 1.371(9) .
C21 H21 0.9300 .
C22 N23 1.340(8) .
C22 H22 0.9300 .
N23 C24 1.328(8) .
N23 Cu1 2.027(5) 2_677
C24 H24 0.9300 .
N25 C26 1.339(8) .
N25 C30 1.344(8) .
C26 C27 1.365(10) .
C26 H26 0.9300 .
C27 C28 1.383(10) .
C27 H27 0.9300 .
C28 C29 1.384(9) .
C28 H28 0.9300 .
C29 C30 1.377(9) .
C29 N31 1.426(8) .
C30 H30 0.9300 .
N31 C32 1.369(8) .
N31 H31 0.8600 .
C32 O33 1.224(8) .
C32 C34 1.495(10) .
C34 C39 1.386(9) .
C34 C35 1.393(9) .
C35 C36 1.393(10) .
C35 H35 0.9300 .
C36 C37 1.385(10) .
C36 H36 0.9300 .
C37 C38 1.387(10) .
C37 H37 0.9300 .
C38 C39 1.382(9) .
C38 C40 1.490(10) .
C39 H39 0.9300 .
C40 O41 1.229(8) .
C40 N42 1.344(9) .
N42 C43 1.413(9) .
N42 H42 0.8600 .
C43 C48 1.358(9) .
C43 C44 1.411(10) .
C44 C45 1.379(10) .
C44 H44 0.9300 .
C45 C46 1.369(10) .
C45 H45 0.9300 .
C46 N47 1.335(8) .
C46 H46 0.9300 .
N47 C48 1.353(8) .
N47 Cu1 2.015(5) 2_677
C48 H48 0.9300 .
O49 H49A 0.798(11) .
O49 H49B 0.797(11) .
O50 H50A 0.800(11) .
O50 H50B 0.798(11) .
O51 O51 0.000(11) 1
O52A O52A 0.00(3) 1
O52A C53A 1.49(2) .
C53A O52A 1.49(2) 1
O52B O52B 0.00000(12) 1
O52B C53B 1.47(3) .
C53B O52B 1.47(3) 1
O54A O54D 1.19(3) .
O54C O54D 1.43(3) 2_576
O54D O54C 1.43(3) 2_576
O55A O55B 1.393(15) .
O56A O56B 1.078(14) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 F6 0.86 2.11 2.903(7) 153.5 1_565
N7 H7 F1 0.86 2.37 3.104(7) 142.9 1_565
N18 H18 F5 0.86 2.02 2.831(7) 157.9 1_565
N31 H31 O51 0.86 2.10 2.961(8) 174.7 1
N42 H42 O51 0.86 2.12 2.969(8) 167.8 1
O49 H49A F3 0.798(11) 1.862(15) 2.656(7) 173(7) 2_667
O49 H49B F2 0.797(11) 1.99(3) 2.739(7) 155(7) 1_565
O50 H50A O52A 0.800(11) 1.99(3) 2.754(11) 161(8) 1
O50 H50A O52B 0.800(11) 2.02(2) 2.817(13) 171(8) 1
O50 H50B O9 0.798(11) 1.983(17) 2.775(7) 171(8) 2_676
