#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:03:27 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178984 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/07/4120794.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_4120794
loop_
_publ_author_name
'Lina K. Blusch'
'Kathryn E. Craigo'
'Vlad Martin-Diaconescu'
'Ashley B. McQuarters'
'Eckhard Bill'
'Sebastian Dechert'
'Serena DeBeer'
'Nicolai Lehnert'
'Franc Meyer'
_publ_contact_author_address
; Institut für Anorganische Chemie
  Georg-August-Universität Göttingen
  Tammannstraße 4
  D-37077 Göttingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)3933063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)3933012
_publ_section_title
;
 Hidden Non-Innocence in an Expanded Porphyrin: Electronic Structure of
 the Siamese-Twin Porphyrin's Dicopper Complex in Different Oxidation
 States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13892
_journal_page_last               13899
_journal_paper_doi               10.1021/ja406176e
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C98 H92 Cu2 N8 O2 +, 2(C7 H8), 2(B F4 -), 2(C3 H6 O)'
_chemical_formula_sum            'C118 H120 B2 Cu2 F8 N8 O4'
_chemical_formula_weight         2014.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.898(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8185(10)
_cell_length_b                   22.3182(13)
_cell_length_c                   24.6188(12)
_cell_measurement_reflns_used    45112
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      1.42
_cell_volume                     10241.7(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.1311
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45112
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.8159
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0849
_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)+(0.0605P)²+14.7622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                5878
_reflns_number_total             8614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406176e_si_002.cif
_cod_data_source_block           lf4
_cod_original_cell_volume        10241.7(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4120794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40503(3) 0.64457(3) 0.77209(3) 0.03833(18) Uani 1 1 d . . .
N1 N 0.4648(2) 0.70755(17) 0.74177(17) 0.0366(9) Uani 1 1 d . . .
N2 N 0.3259(2) 0.70318(18) 0.76917(17) 0.0406(10) Uani 1 1 d . . .
N3 N 0.3598(2) 0.59295(18) 0.82336(17) 0.0401(10) Uani 1 1 d . . .
N4 N 0.4834(2) 0.58514(17) 0.77254(17) 0.0381(10) Uani 1 1 d . . .
C1 C 0.5000 0.8040(3) 0.7500 0.0381(17) Uani 1 2 d S . .
C2 C 0.5000 0.8712(3) 0.7500 0.0421(18) Uani 1 2 d S . .
C3 C 0.5463(3) 0.9026(2) 0.7206(2) 0.0464(13) Uani 1 1 d . . .
H3 H 0.5780 0.8816 0.7005 0.056 Uiso 1 1 calc R . .
C4 C 0.5459(3) 0.9644(2) 0.7209(3) 0.0545(15) Uani 1 1 d . . .
H4 H 0.5775 0.9858 0.7010 0.065 Uiso 1 1 calc R . .
C5 C 0.5000 0.9954(4) 0.7500 0.056(2) Uani 1 2 d S . .
H5 H 0.5000 1.0380 0.7500 0.067 Uiso 1 2 calc SR . .
C6 C 0.4413(3) 0.7661(2) 0.7346(2) 0.0399(12) Uani 1 1 d . . .
C7 C 0.3683(3) 0.7798(2) 0.7138(2) 0.0393(12) Uani 1 1 d . . .
C8 C 0.3517(3) 0.8349(2) 0.6810(2) 0.0400(12) Uani 1 1 d . . .
C9 C 0.3834(3) 0.8450(2) 0.6343(2) 0.0478(13) Uani 1 1 d . . .
H9 H 0.4181 0.8176 0.6245 0.057 Uiso 1 1 calc R . .
C10 C 0.3646(3) 0.8952(3) 0.6016(2) 0.0554(15) Uani 1 1 d . . .
H10 H 0.3850 0.9013 0.5689 0.067 Uiso 1 1 calc R . .
C11 C 0.3157(3) 0.9360(2) 0.6174(2) 0.0546(15) Uani 1 1 d . . .
H11 H 0.3025 0.9702 0.5953 0.065 Uiso 1 1 calc R . .
C12 C 0.2863(3) 0.9270(2) 0.6654(2) 0.0490(14) Uani 1 1 d . . .
H12 H 0.2543 0.9558 0.6767 0.059 Uiso 1 1 calc R . .
C13 C 0.3031(3) 0.8766(2) 0.6968(2) 0.0473(13) Uani 1 1 d . . .
H13 H 0.2817 0.8702 0.7291 0.057 Uiso 1 1 calc R . .
C14 C 0.3141(3) 0.7421(2) 0.7247(2) 0.0402(12) Uani 1 1 d . . .
C15 C 0.2390(3) 0.7404(2) 0.7011(2) 0.0421(12) Uani 1 1 d . . .
C16 C 0.2045(3) 0.7040(2) 0.7339(2) 0.0398(12) Uani 1 1 d . . .
C17 C 0.2594(3) 0.6824(2) 0.7773(2) 0.0379(12) Uani 1 1 d . . .
C18 C 0.2071(3) 0.7644(2) 0.6459(2) 0.0529(15) Uani 1 1 d . . .
H18A H 0.1542 0.7604 0.6420 0.063 Uiso 1 1 calc R . .
H18B H 0.2186 0.8075 0.6439 0.063 Uiso 1 1 calc R . .
C19 C 0.2345(5) 0.7320(3) 0.5994(3) 0.083(2) Uani 1 1 d . . .
H19A H 0.2871 0.7333 0.6045 0.125 Uiso 1 1 calc R . .
H19B H 0.2159 0.7514 0.5646 0.125 Uiso 1 1 calc R . .
H19C H 0.2185 0.6902 0.5987 0.125 Uiso 1 1 calc R . .
C20 C 0.1285(3) 0.6824(2) 0.7228(2) 0.0461(13) Uani 1 1 d . . .
H20A H 0.1011 0.7085 0.6948 0.055 Uiso 1 1 calc R . .
H20B H 0.1061 0.6855 0.7568 0.055 Uiso 1 1 calc R . .
C21 C 0.1240(3) 0.6177(3) 0.7026(3) 0.0610(16) Uani 1 1 d . . .
H21A H 0.1454 0.6147 0.6685 0.091 Uiso 1 1 calc R . .
H21B H 0.0736 0.6052 0.6957 0.091 Uiso 1 1 calc R . .
H21C H 0.1501 0.5916 0.7305 0.091 Uiso 1 1 calc R . .
C22 C 0.2509(3) 0.6496(2) 0.8244(2) 0.0408(12) Uani 1 1 d . . .
C23 C 0.1808(3) 0.6513(2) 0.8453(2) 0.0453(13) Uani 1 1 d . . .
C24 C 0.1439(3) 0.5978(3) 0.8509(3) 0.0554(15) Uani 1 1 d . . .
H24 H 0.1646 0.5606 0.8428 0.066 Uiso 1 1 calc R . .
C25 C 0.0766(4) 0.5990(3) 0.8686(3) 0.0686(19) Uani 1 1 d . . .
H25 H 0.0514 0.5626 0.8720 0.082 Uiso 1 1 calc R . .
C26 C 0.0466(4) 0.6525(4) 0.8810(3) 0.077(2) Uani 1 1 d . . .
H26 H 0.0007 0.6531 0.8930 0.092 Uiso 1 1 calc R . .
C27 C 0.0830(4) 0.7056(4) 0.8762(3) 0.077(2) Uani 1 1 d . . .
H27 H 0.0622 0.7425 0.8849 0.093 Uiso 1 1 calc R . .
C28 C 0.1498(3) 0.7052(3) 0.8586(3) 0.0580(16) Uani 1 1 d . . .
H28 H 0.1747 0.7418 0.8555 0.070 Uiso 1 1 calc R . .
C29 C 0.3078(3) 0.6152(2) 0.8518(2) 0.0422(12) Uani 1 1 d . . .
C30 C 0.3178(3) 0.5928(2) 0.9082(2) 0.0434(13) Uani 1 1 d . . .
C31 C 0.3747(3) 0.5549(2) 0.9125(2) 0.0411(12) Uani 1 1 d . . .
C32 C 0.3987(3) 0.5523(2) 0.8586(2) 0.0385(12) Uani 1 1 d . . .
C33 C 0.2820(3) 0.6180(2) 0.9547(2) 0.0508(14) Uani 1 1 d . . .
H33A H 0.2953 0.5930 0.9878 0.061 Uiso 1 1 calc R . .
H33B H 0.2293 0.6156 0.9447 0.061 Uiso 1 1 calc R . .
C34 C 0.3029(4) 0.6825(3) 0.9681(3) 0.0640(17) Uani 1 1 d . . .
H34A H 0.3551 0.6852 0.9782 0.096 Uiso 1 1 calc R . .
H34B H 0.2791 0.6963 0.9989 0.096 Uiso 1 1 calc R . .
H34C H 0.2881 0.7077 0.9360 0.096 Uiso 1 1 calc R . .
C35 C 0.4119(3) 0.5287(3) 0.9652(2) 0.0485(14) Uani 1 1 d . . .
H35A H 0.4266 0.5619 0.9908 0.058 Uiso 1 1 calc R . .
H35B H 0.4561 0.5083 0.9573 0.058 Uiso 1 1 calc R . .
C36 C 0.3678(4) 0.4839(3) 0.9942(3) 0.0630(17) Uani 1 1 d . . .
H36A H 0.3265 0.5044 1.0059 0.095 Uiso 1 1 calc R . .
H36B H 0.3979 0.4672 1.0263 0.095 Uiso 1 1 calc R . .
H36C H 0.3509 0.4514 0.9689 0.095 Uiso 1 1 calc R . .
C37 C 0.4468(3) 0.5137(2) 0.8390(2) 0.0396(12) Uani 1 1 d . . .
C38 C 0.4706(3) 0.4573(2) 0.8678(2) 0.0413(12) Uani 1 1 d . . .
C39 C 0.4193(3) 0.4194(2) 0.8861(2) 0.0469(13) Uani 1 1 d . . .
H39 H 0.3697 0.4291 0.8788 0.056 Uiso 1 1 calc R . .
C40 C 0.4409(4) 0.3681(2) 0.9147(2) 0.0551(15) Uani 1 1 d . . .
H40 H 0.4060 0.3430 0.9277 0.066 Uiso 1 1 calc R . .
C41 C 0.5116(4) 0.3525(3) 0.9248(2) 0.0574(16) Uani 1 1 d . . .
H41 H 0.5255 0.3172 0.9450 0.069 Uiso 1 1 calc R . .
C42 C 0.5635(3) 0.3884(3) 0.9056(2) 0.0546(15) Uani 1 1 d . . .
H42 H 0.6126 0.3773 0.9119 0.066 Uiso 1 1 calc R . .
C43 C 0.5424(3) 0.4405(2) 0.8771(2) 0.0446(13) Uani 1 1 d . . .
H43 H 0.5775 0.4651 0.8638 0.054 Uiso 1 1 calc R . .
C44 C 0.4744(3) 0.5266(2) 0.7880(2) 0.0382(12) Uani 1 1 d . . .
C45 C 0.5000 0.4882(3) 0.7500 0.0374(16) Uani 1 2 d S . .
C46 C 0.5000 0.4215(3) 0.7500 0.0386(17) Uani 1 2 d S . .
C47 C 0.4365(3) 0.3902(2) 0.7493(2) 0.0436(13) Uani 1 1 d . . .
H47 H 0.3927 0.4114 0.7492 0.052 Uiso 1 1 calc R . .
C48 C 0.4363(3) 0.3280(2) 0.7488(2) 0.0484(14) Uani 1 1 d . . .
H48 H 0.3924 0.3066 0.7476 0.058 Uiso 1 1 calc R . .
C49 C 0.5000 0.2976(3) 0.7500 0.054(2) Uani 1 2 d S . .
H49 H 0.5000 0.2550 0.7500 0.065 Uiso 1 2 calc SR . .
O1 O 0.3453(2) 0.60365(18) 0.68854(16) 0.0572(10) Uani 1 1 d . . .
C51 C 0.2763(4) 0.5535(3) 0.6142(3) 0.0713(19) Uani 1 1 d . . .
H51A H 0.2254 0.5643 0.6080 0.107 Uiso 1 1 calc R . .
H51B H 0.2820 0.5115 0.6042 0.107 Uiso 1 1 calc R . .
H51C H 0.3029 0.5791 0.5916 0.107 Uiso 1 1 calc R . .
C52 C 0.3049(3) 0.5624(3) 0.6733(3) 0.0559(15) Uani 1 1 d . . .
C53 C 0.2820(4) 0.5169(3) 0.7124(3) 0.0642(17) Uani 1 1 d . . .
H53A H 0.3088 0.4796 0.7096 0.096 Uiso 1 1 calc R . .
H53B H 0.2305 0.5091 0.7031 0.096 Uiso 1 1 calc R . .
H53C H 0.2918 0.5323 0.7499 0.096 Uiso 1 1 calc R . .
C61A C 0.5344(5) 0.7354(5) 0.5881(4) 0.087(4) Uani 0.674(12) 1 d PGU A 1
H61A H 0.5662 0.7178 0.6171 0.104 Uiso 0.674(12) 1 calc PR A 1
C62A C 0.5548(5) 0.7868(5) 0.5623(6) 0.122(6) Uani 0.674(12) 1 d PGU A 1
H62A H 0.6005 0.8043 0.5735 0.146 Uiso 0.674(12) 1 calc PR A 1
C63A C 0.5083(6) 0.8126(4) 0.5199(5) 0.120(6) Uani 0.674(12) 1 d PGU A 1
H63A H 0.5222 0.8476 0.5022 0.144 Uiso 0.674(12) 1 calc PR A 1
C64A C 0.4415(6) 0.7870(4) 0.5034(4) 0.092(4) Uani 0.674(12) 1 d PGU A 1
H64A H 0.4097 0.8046 0.4745 0.111 Uiso 0.674(12) 1 calc PR A 1
C65A C 0.4212(4) 0.7356(4) 0.5293(4) 0.075(3) Uani 0.674(12) 1 d PGU A 1
H65A H 0.3755 0.7181 0.5180 0.090 Uiso 0.674(12) 1 calc PR A 1
C66A C 0.4676(6) 0.7098(4) 0.5716(4) 0.083(4) Uani 0.674(12) 1 d PGDU A 1
C67A C 0.4452(9) 0.6558(6) 0.5950(6) 0.102(4) Uani 0.674(12) 1 d PDU A 1
H67A H 0.4823 0.6425 0.6243 0.153 Uiso 0.674(12) 1 calc PR A 1
H67B H 0.4374 0.6248 0.5666 0.153 Uiso 0.674(12) 1 calc PR A 1
H67C H 0.4004 0.6629 0.6101 0.153 Uiso 0.674(12) 1 calc PR A 1
C61B C 0.5177(13) 0.7149(9) 0.6065(7) 0.093(7) Uani 0.326(12) 1 d PGU A 2
H61B H 0.5241 0.6861 0.6351 0.111 Uiso 0.326(12) 1 calc PR A 2
C62B C 0.5664(11) 0.7616(10) 0.6058(9) 0.098(7) Uani 0.326(12) 1 d PGU A 2
H62B H 0.6062 0.7647 0.6340 0.117 Uiso 0.326(12) 1 calc PR A 2
C63B C 0.5570(13) 0.8039(9) 0.5640(11) 0.116(9) Uani 0.326(12) 1 d PGU A 2
H63B H 0.5903 0.8358 0.5636 0.139 Uiso 0.326(12) 1 calc PR A 2
C64B C 0.4988(14) 0.7995(9) 0.5228(9) 0.105(9) Uani 0.326(12) 1 d PGU A 2
H64B H 0.4923 0.8284 0.4942 0.126 Uiso 0.326(12) 1 calc PR A 2
C65B C 0.4500(11) 0.7528(10) 0.5235(7) 0.083(6) Uani 0.326(12) 1 d PGU A 2
H65B H 0.4103 0.7498 0.4953 0.099 Uiso 0.326(12) 1 calc PR A 2
C66B C 0.4595(12) 0.7105(10) 0.5653(8) 0.084(8) Uani 0.326(12) 1 d PGDU A 2
C67B C 0.4080(16) 0.6650(12) 0.5679(13) 0.102(4) Uani 0.326(12) 1 d PDU A 2
H67D H 0.4237 0.6387 0.5992 0.153 Uiso 0.326(12) 1 calc PR A 2
H67E H 0.4029 0.6416 0.5340 0.153 Uiso 0.326(12) 1 calc PR A 2
H67F H 0.3618 0.6832 0.5725 0.153 Uiso 0.326(12) 1 calc PR A 2
O2 O 0.9108(4) 0.5588(3) 0.9396(3) 0.119(2) Uani 1 1 d . . .
C71 C 0.9615(4) 0.4639(4) 0.9306(3) 0.093(2) Uani 1 1 d . . .
H71A H 0.9928 0.4858 0.9087 0.139 Uiso 1 1 calc R . .
H71B H 0.9351 0.4330 0.9078 0.139 Uiso 1 1 calc R . .
H71C H 0.9907 0.4451 0.9620 0.139 Uiso 1 1 calc R . .
C72 C 0.9102(4) 0.5060(4) 0.9503(3) 0.076(2) Uani 1 1 d . . .
C73 C 0.8586(4) 0.4791(3) 0.9845(3) 0.079(2) Uani 1 1 d . . .
H73A H 0.8297 0.5109 0.9980 0.119 Uiso 1 1 calc R . .
H73B H 0.8852 0.4577 1.0156 0.119 Uiso 1 1 calc R . .
H73C H 0.8270 0.4509 0.9621 0.119 Uiso 1 1 calc R . .
B1A B 0.7624(5) 0.3694(4) 0.8625(4) 0.062(2) Uani 0.705(5) 1 d PD B 3
F1A F 0.8237(5) 0.3985(4) 0.8565(5) 0.092(2) Uani 0.705(5) 1 d PD B 3
F2A F 0.7697(5) 0.3203(4) 0.8948(4) 0.146(4) Uani 0.705(5) 1 d PD B 3
F3A F 0.7247(4) 0.3565(4) 0.8128(2) 0.104(2) Uani 0.705(5) 1 d PD B 3
F4A F 0.7212(4) 0.4085(3) 0.8885(4) 0.136(3) Uani 0.705(5) 1 d PD B 3
B1B B 0.7674(10) 0.3702(8) 0.8592(8) 0.062(2) Uani 0.295(5) 1 d PD B 4
F1B F 0.8184(13) 0.4122(11) 0.8537(12) 0.092(2) Uani 0.295(5) 1 d PD B 4
F2B F 0.7613(13) 0.3624(9) 0.9133(7) 0.146(4) Uani 0.295(5) 1 d PD B 4
F3B F 0.7848(8) 0.3173(7) 0.8375(6) 0.104(2) Uani 0.295(5) 1 d PD B 4
F4B F 0.7027(9) 0.3899(9) 0.8333(9) 0.136(3) Uani 0.295(5) 1 d PD B 4
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'
B B 0.0013 0.0007 '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
N2 Cu1 N4 178.18(18) . .
N2 Cu1 N3 91.16(17) . .
N4 Cu1 N3 89.54(16) . .
N2 Cu1 N1 88.92(16) . .
N4 Cu1 N1 90.91(16) . .
N3 Cu1 N1 162.57(17) . .
N2 Cu1 O1 87.62(16) . .
N4 Cu1 O1 90.62(16) . .
N3 Cu1 O1 97.67(16) . .
N1 Cu1 O1 99.75(15) . .
N1 N1 C6 109.0(3) 2_656 .
N1 N1 Cu1 118.2(3) 2_656 .
C6 N1 Cu1 121.5(3) . .
C17 N2 C14 106.0(4) . .
C17 N2 Cu1 117.9(3) . .
C14 N2 Cu1 118.7(3) . .
C29 N3 C32 105.6(4) . .
C29 N3 Cu1 120.9(3) . .
C32 N3 Cu1 122.7(3) . .
N4 N4 C44 108.5(3) 2_656 .
N4 N4 Cu1 115.1(3) 2_656 .
C44 N4 Cu1 121.1(3) . .
C6 C1 C6 105.8(6) 2_656 .
C6 C1 C2 127.1(3) 2_656 .
C6 C1 C2 127.1(3) . .
C3 C2 C3 119.7(7) . 2_656
C3 C2 C1 120.1(3) . .
C3 C2 C1 120.1(3) 2_656 .
C4 C3 C2 119.6(5) . .
C3 C4 C5 120.6(6) . .
C4 C5 C4 119.8(8) . 2_656
N1 C6 C1 108.0(5) . .
N1 C6 C7 121.4(5) . .
C1 C6 C7 130.5(5) . .
C14 C7 C6 120.0(5) . .
C14 C7 C8 120.5(5) . .
C6 C7 C8 119.5(4) . .
C9 C8 C13 119.6(5) . .
C9 C8 C7 120.4(5) . .
C13 C8 C7 119.9(5) . .
C8 C9 C10 120.4(5) . .
C11 C10 C9 119.5(5) . .
C10 C11 C12 120.0(5) . .
C13 C12 C11 120.6(5) . .
C12 C13 C8 119.9(5) . .
C7 C14 N2 119.5(5) . .
C7 C14 C15 130.2(5) . .
N2 C14 C15 109.8(4) . .
C16 C15 C14 107.1(5) . .
C16 C15 C18 125.4(5) . .
C14 C15 C18 126.6(5) . .
C15 C16 C17 106.4(4) . .
C15 C16 C20 126.9(5) . .
C17 C16 C20 126.1(4) . .
N2 C17 C22 120.5(5) . .
N2 C17 C16 110.4(4) . .
C22 C17 C16 128.9(5) . .
C19 C18 C15 112.4(5) . .
C16 C20 C21 111.8(5) . .
C17 C22 C29 121.0(4) . .
C17 C22 C23 118.9(5) . .
C29 C22 C23 120.1(5) . .
C28 C23 C24 118.9(5) . .
C28 C23 C22 121.6(5) . .
C24 C23 C22 119.5(5) . .
C25 C24 C23 119.9(6) . .
C26 C25 C24 120.4(6) . .
C25 C26 C27 120.1(6) . .
C26 C27 C28 120.3(7) . .
C27 C28 C23 120.3(6) . .
N3 C29 C22 120.1(5) . .
N3 C29 C30 110.7(4) . .
C22 C29 C30 129.0(5) . .
C31 C30 C29 106.6(4) . .
C31 C30 C33 126.8(5) . .
C29 C30 C33 125.3(5) . .
C30 C31 C32 107.0(4) . .
C30 C31 C35 125.4(5) . .
C32 C31 C35 127.0(5) . .
C37 C32 N3 120.0(4) . .
C37 C32 C31 129.9(5) . .
N3 C32 C31 109.8(4) . .
C30 C33 C34 112.8(5) . .
C31 C35 C36 115.9(5) . .
C32 C37 C44 120.6(4) . .
C32 C37 C38 122.0(4) . .
C44 C37 C38 117.4(4) . .
C43 C38 C39 118.7(5) . .
C43 C38 C37 122.0(5) . .
C39 C38 C37 119.3(5) . .
C40 C39 C38 119.8(6) . .
C41 C40 C39 121.2(6) . .
C40 C41 C42 120.2(6) . .
C43 C42 C41 119.2(6) . .
C42 C43 C38 120.9(5) . .
N4 C44 C45 109.2(4) . .
N4 C44 C37 119.9(4) . .
C45 C44 C37 130.8(4) . .
C44 C45 C44 104.6(6) . 2_656
C44 C45 C46 127.7(3) . .
C44 C45 C46 127.7(3) 2_656 .
C47 C46 C47 119.3(7) 2_656 .
C47 C46 C45 120.3(3) 2_656 .
C47 C46 C45 120.3(3) . .
C46 C47 C48 120.5(5) . .
C49 C48 C47 119.4(6) . .
C48 C49 C48 120.9(7) . 2_656
C52 O1 Cu1 138.9(4) . .
O1 C52 C51 121.6(6) . .
O1 C52 C53 122.4(6) . .
C51 C52 C53 116.0(6) . .
C62A C61A C66A 120.0 . .
C63A C62A C61A 120.0 . .
C62A C63A C64A 120.0 . .
C65A C64A C63A 120.0 . .
C66A C65A C64A 120.0 . .
C65A C66A C61A 120.0 . .
C65A C66A C67A 117.5(9) . .
C61A C66A C67A 122.4(9) . .
C62B C61B C66B 120.0 . .
C63B C62B C61B 120.0 . .
C62B C63B C64B 120.0 . .
C65B C64B C63B 120.0 . .
C64B C65B C66B 120.0 . .
C65B C66B C61B 120.0 . .
C65B C66B C67B 120.3(19) . .
C61B C66B C67B 119.6(19) . .
O2 C72 C71 121.6(8) . .
O2 C72 C73 122.7(8) . .
C71 C72 C73 115.7(7) . .
F1A B1A F2A 115.8(8) . .
F1A B1A F3A 110.6(8) . .
F2A B1A F3A 111.1(8) . .
F1A B1A F4A 106.7(8) . .
F2A B1A F4A 104.9(8) . .
F3A B1A F4A 107.1(8) . .
F3B B1B F1B 110.4(13) . .
F3B B1B F2B 109.3(12) . .
F1B B1B F2B 109.9(13) . .
F3B B1B F4B 110.2(12) . .
F1B B1B F4B 109.1(12) . .
F2B B1B F4B 107.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.976(4) .
Cu1 N4 1.982(4) .
Cu1 N3 1.985(4) .
Cu1 N1 2.007(4) .
Cu1 O1 2.386(4) .
N1 N1 1.330(8) 2_656
N1 C6 1.384(6) .
N2 C17 1.375(6) .
N2 C14 1.393(6) .
N3 C29 1.371(6) .
N3 C32 1.392(6) .
N4 N4 1.346(8) 2_656
N4 C44 1.378(6) .
C1 C6 1.400(6) 2_656
C1 C6 1.401(6) .
C1 C2 1.500(9) .
C2 C3 1.396(6) .
C2 C3 1.396(6) 2_656
C3 C4 1.378(7) .
C4 C5 1.382(7) .
C5 C4 1.382(7) 2_656
C6 C7 1.433(7) .
C7 C14 1.376(7) .
C7 C8 1.479(7) .
C8 C9 1.384(7) .
C8 C13 1.398(7) .
C9 C10 1.396(8) .
C10 C11 1.387(8) .
C11 C12 1.388(8) .
C12 C13 1.375(7) .
C14 C15 1.452(7) .
C15 C16 1.371(7) .
C15 C18 1.505(8) .
C16 C17 1.462(7) .
C16 C20 1.499(7) .
C17 C22 1.398(7) .
C18 C19 1.506(8) .
C20 C21 1.527(8) .
C22 C29 1.413(7) .
C22 C23 1.480(7) .
C23 C28 1.395(8) .
C23 C24 1.398(8) .
C24 C25 1.393(8) .
C25 C26 1.374(10) .
C26 C27 1.381(10) .
C27 C28 1.384(8) .
C29 C30 1.463(7) .
C30 C31 1.356(7) .
C30 C33 1.515(7) .
C31 C32 1.460(7) .
C31 C35 1.504(7) .
C32 C37 1.384(7) .
C33 C34 1.518(8) .
C35 C36 1.537(8) .
C37 C44 1.451(7) .
C37 C38 1.483(7) .
C38 C43 1.390(7) .
C38 C39 1.405(7) .
C39 C40 1.376(7) .
C40 C41 1.363(9) .
C41 C42 1.396(8) .
C42 C43 1.387(8) .
C44 C45 1.403(6) .
C45 C44 1.403(6) 2_656
C45 C46 1.489(10) .
C46 C47 1.381(6) 2_656
C46 C47 1.381(6) .
C47 C48 1.389(7) .
C48 C49 1.374(7) .
C49 C48 1.374(7) 2_656
O1 C52 1.220(7) .
C51 C52 1.494(9) .
C52 C53 1.501(9) .
C61A C62A 1.3900 .
C61A C66A 1.3900 .
C62A C63A 1.3900 .
C63A C64A 1.3900 .
C64A C65A 1.3900 .
C65A C66A 1.3900 .
C66A C67A 1.425(12) .
C61B C62B 1.3900 .
C61B C66B 1.3900 .
C62B C63B 1.3900 .
C63B C64B 1.3900 .
C64B C65B 1.3900 .
C65B C66B 1.3900 .
C66B C67B 1.410(18) .
O2 C72 1.208(8) .
C71 C72 1.476(11) .
C72 C73 1.496(10) .
B1A F1A 1.349(9) .
B1A F2A 1.349(10) .
B1A F3A 1.358(10) .
B1A F4A 1.384(10) .
B1B F3B 1.353(14) .
B1B F1B 1.360(14) .
B1B F2B 1.364(15) .
B1B F4B 1.368(15) .
