#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:26:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178950 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/79/4117991.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_4117991
loop_
_publ_author_name
'Conor S. Smith'
'Kent R. Mann'
_publ_section_title
;
 Exceptionally Long-Lived Luminescence from [Cu(I)(isocyanide)2(phen)]+
 Complexes in Nanoporous Crystals Enables Remarkable Oxygen Gas Sensing
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8786
_journal_page_last               8789
_journal_paper_doi               10.1021/ja302807s
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C60 H80 Cu2 N8, 2(C32 H12 B F24)'
_chemical_formula_sum            'C124 H104 B2 Cu2 F48 N8'
_chemical_formula_weight         2766.85
_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                103.855(2)
_cell_angle_beta                 91.899(2)
_cell_angle_gamma                105.897(2)
_cell_formula_units_Z            1
_cell_length_a                   14.4511(16)
_cell_length_b                   14.9083(17)
_cell_length_c                   15.8106(18)
_cell_measurement_reflns_used    3938
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.36
_cell_volume                     3162.8(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22985
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.851902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         11106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+3.3351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                8718
_reflns_number_total             11106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302807s_si_003_5.cif
_cod_data_source_block           10088a
_cod_database_code               4117991
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
B1 B 0.6097(2) 0.3283(2) 0.7003(2) 0.0252(6) Uani 1 1 d .
Cu1 Cu 1.02932(2) 0.85743(2) 0.81835(2) 0.02635(10) Uani 1 1 d .
N1 N 1.08630(15) 0.74600(15) 0.83410(14) 0.0260(5) Uani 1 1 d .
N2 N 0.98561(15) 0.76624(14) 0.68903(14) 0.0238(5) Uani 1 1 d .
N3 N 0.82496(16) 0.81418(15) 0.88028(14) 0.0272(5) Uani 1 1 d .
N4 N 0.85029(16) 0.93363(16) 1.15839(14) 0.0282(5) Uani 1 1 d .
C1 C 1.1387(2) 0.7360(2) 0.90116(19) 0.0318(6) Uani 1 1 d .
C2 C 1.1554(2) 0.6477(2) 0.9003(2) 0.0372(7) Uani 1 1 d .
H2A H 1.1928 0.6427 0.9470 0.045 Uiso 1 1 calc R
C3 C 1.1175(2) 0.5693(2) 0.8316(2) 0.0373(7) Uani 1 1 d .
H3A H 1.1285 0.5108 0.8317 0.045 Uiso 1 1 calc R
C4 C 1.06216(19) 0.57648(19) 0.76101(19) 0.0305(6) Uani 1 1 d .
C5 C 1.04907(18) 0.66765(18) 0.76431(17) 0.0258(6) Uani 1 1 d .
C6 C 1.0191(2) 0.4954(2) 0.6889(2) 0.0396(7) Uani 1 1 d .
H6A H 1.0280 0.4358 0.6886 0.048 Uiso 1 1 calc R
C7 C 0.9660(2) 0.5033(2) 0.6218(2) 0.0411(7) Uani 1 1 d .
H7A H 0.9373 0.4493 0.5759 0.049 Uiso 1 1 calc R
C8 C 0.99417(18) 0.67719(18) 0.68993(17) 0.0255(6) Uani 1 1 d .
C9 C 0.9530(2) 0.59485(19) 0.62023(19) 0.0320(6) Uani 1 1 d .
C10 C 0.9006(2) 0.6060(2) 0.5497(2) 0.0388(7) Uani 1 1 d .
H10A H 0.8703 0.5527 0.5037 0.047 Uiso 1 1 calc R
C11 C 0.8938(2) 0.6946(2) 0.54818(19) 0.0352(7) Uani 1 1 d .
H11A H 0.8599 0.7020 0.5005 0.042 Uiso 1 1 calc R
C12 C 0.93779(18) 0.77556(19) 0.61874(17) 0.0266(6) Uani 1 1 d .
C13 C 1.1845(2) 0.8242(2) 0.9787(2) 0.0416(7) Uani 1 1 d .
C14 C 0.9341(2) 0.87616(19) 0.61460(18) 0.0298(6) Uani 1 1 d .
C15 C 1.1089(3) 0.8729(3) 1.0165(2) 0.0494(8) Uani 1 1 d .
H15A H 1.0582 0.8270 1.0347 0.074 Uiso 1 1 calc R
H15B H 1.0822 0.8961 0.9725 0.074 Uiso 1 1 calc R
H15C H 1.1390 0.9261 1.0660 0.074 Uiso 1 1 calc R
C16 C 1.2648(2) 0.8944(2) 0.9452(2) 0.0497(8) Uani 1 1 d .
H16A H 1.2956 0.9499 0.9925 0.075 Uiso 1 1 calc R
H16B H 1.2371 0.9144 0.8994 0.075 Uiso 1 1 calc R
H16C H 1.3118 0.8627 0.9227 0.075 Uiso 1 1 calc R
C17 C 1.2304(3) 0.7960(3) 1.0541(2) 0.0654(11) Uani 1 1 d .
H17A H 1.1823 0.7480 1.0726 0.098 Uiso 1 1 calc R
H17B H 1.2552 0.8520 1.1024 0.098 Uiso 1 1 calc R
H17C H 1.2823 0.7704 1.0342 0.098 Uiso 1 1 calc R
C18 C 1.0381(2) 0.9401(2) 0.61615(19) 0.0339(7) Uani 1 1 d .
H18A H 1.0636 0.9175 0.5624 0.051 Uiso 1 1 calc R
H18B H 1.0778 0.9369 0.6646 0.051 Uiso 1 1 calc R
H18C H 1.0378 1.0056 0.6223 0.051 Uiso 1 1 calc R
C19 C 0.8845(2) 0.9206(2) 0.69120(19) 0.0344(7) Uani 1 1 d .
H19A H 0.8214 0.8775 0.6912 0.052 Uiso 1 1 calc R
H19B H 0.8783 0.9812 0.6849 0.052 Uiso 1 1 calc R
H19C H 0.9226 0.9308 0.7454 0.052 Uiso 1 1 calc R
C20 C 0.8767(2) 0.8730(2) 0.5298(2) 0.0414(7) Uani 1 1 d .
H20A H 0.8106 0.8357 0.5282 0.062 Uiso 1 1 calc R
H20B H 0.9046 0.8438 0.4801 0.062 Uiso 1 1 calc R
H20C H 0.8789 0.9375 0.5280 0.062 Uiso 1 1 calc R
C21 C 0.90371(19) 0.83163(18) 0.86384(17) 0.0268(6) Uani 1 1 d .
C22 C 0.72319(18) 0.78781(19) 0.89809(17) 0.0262(6) Uani 1 1 d .
C23 C 0.6717(2) 0.8417(2) 0.85143(19) 0.0351(7) Uani 1 1 d .
H23A H 0.7017 0.9099 0.8730 0.053 Uiso 1 1 calc R
H23B H 0.6049 0.8268 0.8623 0.053 Uiso 1 1 calc R
H23C H 0.6759 0.8224 0.7896 0.053 Uiso 1 1 calc R
C24 C 0.6819(2) 0.67852(19) 0.86089(18) 0.0308(6) Uani 1 1 d .
H24A H 0.7123 0.6461 0.8940 0.046 Uiso 1 1 calc R
H24B H 0.6941 0.6611 0.8007 0.046 Uiso 1 1 calc R
H24C H 0.6134 0.6597 0.8646 0.046 Uiso 1 1 calc R
C25 C 0.72134(19) 0.82143(19) 0.99739(17) 0.0268(6) Uani 1 1 d .
H25A H 0.7459 0.8913 1.0153 0.032 Uiso 1 1 calc R
H25B H 0.6546 0.8039 1.0104 0.032 Uiso 1 1 calc R
C26 C 0.77942(19) 0.78034(18) 1.05211(17) 0.0276(6) Uani 1 1 d .
H26A H 0.8412 0.7831 1.0290 0.033 Uiso 1 1 calc R
H26B H 0.7452 0.7129 1.0456 0.033 Uiso 1 1 calc R
C27 C 0.79818(19) 0.83238(19) 1.14999(17) 0.0287(6) Uani 1 1 d .
C28 C 0.7047(2) 0.8293(2) 1.1931(2) 0.0422(8) Uani 1 1 d .
H28A H 0.6679 0.8618 1.1662 0.063 Uiso 1 1 calc R
H28B H 0.7200 0.8608 1.2544 0.063 Uiso 1 1 calc R
H28C H 0.6674 0.7633 1.1856 0.063 Uiso 1 1 calc R
C29 C 0.8643(2) 0.7913(2) 1.1969(2) 0.0403(7) Uani 1 1 d .
H29A H 0.9247 0.7996 1.1718 0.060 Uiso 1 1 calc R
H29B H 0.8340 0.7237 1.1904 0.060 Uiso 1 1 calc R
H29C H 0.8759 0.8246 1.2580 0.060 Uiso 1 1 calc R
C30 C 1.10754(19) 0.9865(2) 0.83365(17) 0.0283(6) Uani 1 1 d .
C31 C 0.69520(18) 0.31008(17) 0.63885(17) 0.0240(5) Uani 1 1 d .
C32 C 0.69065(18) 0.30926(17) 0.55016(17) 0.0250(6) Uani 1 1 d .
H32A H 0.6424 0.3295 0.5268 0.030 Uiso 1 1 calc R
C33 C 0.75619(19) 0.27907(18) 0.49557(18) 0.0271(6) Uani 1 1 d .
C34 C 0.83034(19) 0.25017(19) 0.52801(19) 0.0309(6) Uani 1 1 d .
H34A H 0.8746 0.2308 0.4919 0.037 Uiso 1 1 calc R
C35 C 0.83665(19) 0.25091(18) 0.61608(18) 0.0291(6) Uani 1 1 d .
C36 C 0.77026(19) 0.27959(18) 0.66960(18) 0.0273(6) Uani 1 1 d .
H36A H 0.7758 0.2785 0.7281 0.033 Uiso 1 1 calc R
C37 C 0.7488(2) 0.2812(2) 0.40202(19) 0.0330(6) Uani 1 1 d .
F1 F 0.65886(13) 0.26984(16) 0.36916(11) 0.0548(5) Uani 1 1 d .
F2 F 0.77941(15) 0.21300(14) 0.34943(11) 0.0526(5) Uani 1 1 d .
F3 F 0.80280(15) 0.36477(13) 0.38967(12) 0.0553(5) Uani 1 1 d .
C38 C 0.9140(2) 0.2171(2) 0.6520(2) 0.0402(7) Uani 1 1 d .
F4 F 0.9028(2) 0.12449(15) 0.6185(2) 0.0657(9) Uani 0.881(3) 1 d P
F5 F 0.9247(3) 0.2376(4) 0.73669(17) 0.1022(17) Uani 0.881(3) 1 d P
F6 F 1.00253(15) 0.25892(19) 0.6291(2) 0.0655(8) Uani 0.881(3) 1 d P
F4' F 0.9668(16) 0.2703(13) 0.718(2) 0.0657(9) Uani 0.119(3) 1 d P
F5' F 0.955(2) 0.171(3) 0.6127(13) 0.1022(17) Uani 0.119(3) 1 d P
F6' F 0.8677(12) 0.1496(14) 0.7066(17) 0.0655(8) Uani 0.119(3) 1 d P
C39 C 0.55360(18) 0.40085(18) 0.67337(16) 0.0240(5) Uani 1 1 d .
C40 C 0.6005(2) 0.48116(18) 0.64401(17) 0.0282(6) Uani 1 1 d .
H40A H 0.6649 0.4906 0.6335 0.034 Uiso 1 1 calc R
C41 C 0.5540(2) 0.54760(19) 0.62992(18) 0.0330(6) Uani 1 1 d .
C42 C 0.4590(2) 0.5371(2) 0.64627(18) 0.0387(7) Uani 1 1 d .
H42A H 0.4281 0.5818 0.6377 0.046 Uiso 1 1 calc R
C43 C 0.4105(2) 0.4581(2) 0.67581(18) 0.0362(7) Uani 1 1 d .
C44 C 0.45697(19) 0.3916(2) 0.68820(17) 0.0290(6) Uani 1 1 d .
H44A H 0.4225 0.3388 0.7071 0.035 Uiso 1 1 calc R
C45 C 0.6085(3) 0.6305(2) 0.5958(2) 0.0492(9) Uani 1 1 d .
F7 F 0.6592(2) 0.60163(17) 0.52610(16) 0.0576(7) Uani 0.792(3) 1 d P
F8 F 0.6799(4) 0.6928(3) 0.6503(2) 0.0878(16) Uani 0.792(3) 1 d P
F9 F 0.5535(2) 0.6726(3) 0.5618(4) 0.1021(17) Uani 0.792(3) 1 d P
F7' F 0.5685(8) 0.7101(7) 0.6458(7) 0.0576(7) Uani 0.208(3) 1 d P
F8' F 0.5833(15) 0.6299(10) 0.5311(8) 0.0878(16) Uani 0.208(3) 1 d P
F9' F 0.6885(17) 0.6742(17) 0.6339(17) 0.1021(17) Uani 0.208(3) 1 d P
C46 C 0.3068(3) 0.4424(3) 0.6928(3) 0.0614(11) Uani 1 1 d .
F10 F 0.24934(19) 0.3396(2) 0.6474(2) 0.0551(7) Uani 0.663(3) 1 d P
F11 F 0.2592(3) 0.4869(4) 0.6566(4) 0.0918(19) Uani 0.663(3) 1 d P
F12 F 0.2873(5) 0.4365(5) 0.7698(3) 0.0673(15) Uani 0.663(3) 1 d P
F10' F 0.3086(4) 0.5504(4) 0.7440(4) 0.0551(7) Uani 0.337(3) 1 d P
F11' F 0.2851(10) 0.4158(11) 0.7608(11) 0.0918(19) Uani 0.337(3) 1 d P
F12' F 0.2513(6) 0.4340(8) 0.6382(4) 0.0673(15) Uani 0.337(3) 1 d P
C47 C 0.65032(18) 0.37893(17) 0.80369(17) 0.0230(5) Uani 1 1 d .
C48 C 0.58827(19) 0.36806(19) 0.86900(17) 0.0280(6) Uani 1 1 d .
H48A H 0.5251 0.3283 0.8527 0.034 Uiso 1 1 calc R
C49 C 0.61667(19) 0.41369(19) 0.95648(18) 0.0286(6) Uani 1 1 d .
C50 C 0.71004(18) 0.47360(18) 0.98439(17) 0.0262(6) Uani 1 1 d .
H50A H 0.7294 0.5041 1.0434 0.031 Uiso 1 1 calc R
C51 C 0.77348(18) 0.48645(18) 0.92146(17) 0.0240(5) Uani 1 1 d .
C52 C 0.74387(17) 0.44061(17) 0.83302(16) 0.0226(5) Uani 1 1 d .
H52A H 0.7877 0.4514 0.7922 0.027 Uiso 1 1 calc R
C53 C 0.5472(2) 0.3940(2) 1.0223(2) 0.0405(7) Uani 1 1 d .
F13 F 0.45495(12) 0.37908(16) 0.99063(12) 0.0573(5) Uani 1 1 d .
F14 F 0.54657(18) 0.3151(2) 1.04651(18) 0.0885(9) Uani 1 1 d .
F15 F 0.56174(15) 0.46513(17) 1.09355(13) 0.0724(7) Uani 1 1 d .
C54 C 0.87550(19) 0.5480(2) 0.94708(18) 0.0304(6) Uani 1 1 d .
F16 F 0.89555(12) 0.59064(13) 1.03310(11) 0.0438(4) Uani 1 1 d .
F17 F 0.89866(11) 0.62013(12) 0.90668(12) 0.0418(4) Uani 1 1 d .
F18 F 0.93861(11) 0.49766(12) 0.92553(12) 0.0423(4) Uani 1 1 d .
C55 C 0.53786(18) 0.21764(18) 0.68628(17) 0.0263(6) Uani 1 1 d .
C56 C 0.47154(18) 0.17222(19) 0.61124(18) 0.0276(6) Uani 1 1 d .
H56A H 0.4623 0.2082 0.5728 0.033 Uiso 1 1 calc R
C57 C 0.41925(19) 0.0752(2) 0.59240(19) 0.0318(6) Uani 1 1 d .
C58 C 0.4298(2) 0.0196(2) 0.6486(2) 0.0435(8) Uani 1 1 d .
H58A H 0.3944 -0.0452 0.6364 0.052 Uiso 1 1 calc R
C59 C 0.4940(2) 0.0623(2) 0.7232(2) 0.0460(8) Uani 1 1 d .
C60 C 0.5476(2) 0.1594(2) 0.7407(2) 0.0367(7) Uani 1 1 d .
H60A H 0.5915 0.1861 0.7908 0.044 Uiso 1 1 calc R
C61 C 0.3490(2) 0.0276(2) 0.5123(2) 0.0400(7) Uani 1 1 d .
F19 F 0.34949(15) 0.08403(14) 0.45833(13) 0.0589(5) Uani 1 1 d .
F20 F 0.25773(12) 0.00041(14) 0.53213(14) 0.0565(5) Uani 1 1 d .
F21 F 0.36474(15) -0.05340(14) 0.46558(14) 0.0657(6) Uani 1 1 d .
C62 C 0.5088(4) 0.0058(3) 0.7866(4) 0.0890(18) Uani 1 1 d .
F22 F 0.4520(4) -0.0834(3) 0.7685(3) 0.125(2) Uani 0.812(6) 1 d P
F23 F 0.4917(6) 0.0480(3) 0.8688(3) 0.135(2) Uani 0.812(6) 1 d P
F24 F 0.5980(4) 0.0018(4) 0.7935(5) 0.143(3) Uani 0.812(6) 1 d P
F22' F 0.577(3) 0.0321(16) 0.837(2) 0.125(2) Uani 0.188(6) 1 d P
F23' F 0.516(2) -0.0869(14) 0.7241(12) 0.135(2) Uani 0.188(6) 1 d P
F24' F 0.4376(19) -0.027(2) 0.809(2) 0.143(3) Uani 0.188(6) 1 d P
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'
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
C31 B1 C47 112.9(2) .
C31 B1 C39 114.0(2) .
C47 B1 C39 104.1(2) .
C31 B1 C55 102.0(2) .
C47 B1 C55 111.5(2) .
C39 B1 C55 112.6(2) .
C30 Cu1 C21 120.25(11) .
C30 Cu1 N1 122.68(10) .
C21 Cu1 N1 105.72(9) .
C30 Cu1 N2 119.11(10) .
C21 Cu1 N2 98.39(10) .
N1 Cu1 N2 82.61(8) .
C1 N1 C5 118.6(2) .
C1 N1 Cu1 132.42(19) .
C5 N1 Cu1 108.35(17) .
C12 N2 C8 118.9(2) .
C12 N2 Cu1 132.16(17) .
C8 N2 Cu1 107.49(17) .
C21 N3 C22 177.4(3) .
C30 N4 C27 178.7(3) 2_777
N1 C1 C2 121.2(3) .
N1 C1 C13 119.5(2) .
C2 C1 C13 119.3(3) .
C3 C2 C1 120.4(3) .
C3 C2 H2A 119.8 .
C1 C2 H2A 119.8 .
C2 C3 C4 120.2(3) .
C2 C3 H3A 119.9 .
C4 C3 H3A 119.9 .
C3 C4 C5 117.1(3) .
C3 C4 C6 121.8(3) .
C5 C4 C6 121.0(3) .
N1 C5 C4 122.4(3) .
N1 C5 C8 119.7(2) .
C4 C5 C8 117.9(2) .
C7 C6 C4 121.1(3) .
C7 C6 H6A 119.4 .
C4 C6 H6A 119.4 .
C6 C7 C9 120.3(3) .
C6 C7 H7A 119.9 .
C9 C7 H7A 119.9 .
N2 C8 C9 122.1(2) .
N2 C8 C5 119.0(2) .
C9 C8 C5 118.9(2) .
C10 C9 C8 117.7(3) .
C10 C9 C7 121.5(3) .
C8 C9 C7 120.7(3) .
C11 C10 C9 120.1(3) .
C11 C10 H10A 119.9 .
C9 C10 H10A 119.9 .
C10 C11 C12 120.2(3) .
C10 C11 H11A 119.9 .
C12 C11 H11A 119.9 .
N2 C12 C11 120.9(2) .
N2 C12 C14 119.1(2) .
C11 C12 C14 120.0(2) .
C15 C13 C16 111.0(3) .
C15 C13 C1 111.2(3) .
C16 C13 C1 107.5(3) .
C15 C13 C17 107.0(3) .
C16 C13 C17 108.3(3) .
C1 C13 C17 111.8(3) .
C19 C14 C12 110.7(2) .
C19 C14 C20 107.0(2) .
C12 C14 C20 111.9(2) .
C19 C14 C18 110.9(2) .
C12 C14 C18 108.6(2) .
C20 C14 C18 107.6(2) .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C13 C16 H16A 109.5 .
C13 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C13 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C13 C17 H17A 109.5 .
C13 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C13 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C14 C18 H18A 109.5 .
C14 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C14 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C14 C19 H19A 109.5 .
C14 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C14 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C14 C20 H20A 109.5 .
C14 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C14 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
N3 C21 Cu1 171.6(2) .
N3 C22 C23 107.2(2) .
N3 C22 C24 107.1(2) .
C23 C22 C24 111.0(2) .
N3 C22 C25 107.4(2) .
C23 C22 C25 110.1(2) .
C24 C22 C25 113.6(2) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C26 C25 C22 115.2(2) .
C26 C25 H25A 108.5 .
C22 C25 H25A 108.5 .
C26 C25 H25B 108.5 .
C22 C25 H25B 108.5 .
H25A C25 H25B 107.5 .
C25 C26 C27 114.7(2) .
C25 C26 H26A 108.6 .
C27 C26 H26A 108.6 .
C25 C26 H26B 108.6 .
C27 C26 H26B 108.6 .
H26A C26 H26B 107.6 .
N4 C27 C28 107.8(2) .
N4 C27 C29 106.8(2) .
C28 C27 C29 111.5(2) .
N4 C27 C26 107.8(2) .
C28 C27 C26 112.5(2) .
C29 C27 C26 110.2(2) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
N4 C30 Cu1 175.5(2) 2_777
C32 C31 C36 115.8(2) .
C32 C31 B1 122.9(2) .
C36 C31 B1 120.6(2) .
C33 C32 C31 122.1(2) .
C33 C32 H32A 118.9 .
C31 C32 H32A 118.9 .
C34 C33 C32 120.8(3) .
C34 C33 C37 119.4(2) .
C32 C33 C37 119.8(2) .
C33 C34 C35 118.1(2) .
C33 C34 H34A 121.0 .
C35 C34 H34A 121.0 .
C36 C35 C34 120.7(3) .
C36 C35 C38 120.2(3) .
C34 C35 C38 119.1(2) .
C35 C36 C31 122.5(3) .
C35 C36 H36A 118.8 .
C31 C36 H36A 118.8 .
C44 C39 C40 115.6(2) .
C44 C39 B1 120.9(2) .
C40 C39 B1 123.1(2) .
C39 C40 C41 122.3(3) .
C39 C40 H40A 118.9 .
C41 C40 H40A 118.9 .
C42 C41 C40 120.6(3) .
C42 C41 C45 120.3(3) .
C40 C41 C45 119.1(3) .
C41 C42 C43 118.5(3) .
C41 C42 H42A 120.8 .
C43 C42 H42A 120.8 .
C42 C43 C44 120.4(3) .
C42 C43 C46 120.5(3) .
C44 C43 C46 119.0(3) .
C43 C44 C39 122.6(3) .
C43 C44 H44A 118.7 .
C39 C44 H44A 118.7 .
C48 C47 C52 115.3(2) .
C48 C47 B1 120.2(2) .
C52 C47 B1 124.3(2) .
C49 C48 C47 122.9(2) .
C49 C48 H48A 118.6 .
C47 C48 H48A 118.6 .
C48 C49 C50 121.0(2) .
C48 C49 C53 119.3(2) .
C50 C49 C53 119.7(2) .
C49 C50 C51 117.8(2) .
C49 C50 H50A 121.1 .
C51 C50 H50A 121.1 .
C50 C51 C52 120.8(2) .
C50 C51 C54 120.6(2) .
C52 C51 C54 118.5(2) .
C51 C52 C47 122.2(2) .
C51 C52 H52A 118.9 .
C47 C52 H52A 118.9 .
C60 C55 C56 115.7(2) .
C60 C55 B1 122.7(2) .
C56 C55 B1 121.1(2) .
C57 C56 C55 122.2(3) .
C57 C56 H56A 118.9 .
C55 C56 H56A 118.9 .
C58 C57 C56 120.7(3) .
C58 C57 C61 117.6(3) .
C56 C57 C61 121.7(3) .
C59 C58 C57 118.5(3) .
C59 C58 H58A 120.8 .
C57 C58 H58A 120.8 .
C58 C59 C60 120.5(3) .
C58 C59 C62 121.0(3) .
C60 C59 C62 118.5(3) .
C55 C60 C59 122.5(3) .
C55 C60 H60A 118.7 .
C59 C60 H60A 118.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C31 1.637(4) .
B1 C47 1.641(4) .
B1 C39 1.639(4) .
B1 C55 1.649(4) .
Cu1 C30 1.899(3) .
Cu1 C21 1.949(3) .
Cu1 N1 2.106(2) .
Cu1 N2 2.131(2) .
N1 C1 1.343(3) .
N1 C5 1.368(3) .
N2 C12 1.344(3) .
N2 C8 1.370(3) .
N3 C21 1.149(3) .
N3 C22 1.470(3) .
N4 C30 1.154(3) 2_777
N4 C27 1.462(3) .
C1 C2 1.400(4) .
C1 C13 1.539(4) .
C2 C3 1.359(4) .
C2 H2A 0.9300 .
C3 C4 1.393(4) .
C3 H3A 0.9300 .
C4 C5 1.412(4) .
C4 C6 1.424(4) .
C5 C8 1.454(4) .
C6 C7 1.337(4) .
C6 H6A 0.9300 .
C7 C9 1.433(4) .
C7 H7A 0.9300 .
C8 C9 1.408(4) .
C9 C10 1.395(4) .
C10 C11 1.357(4) .
C10 H10A 0.9300 .
C11 C12 1.412(4) .
C11 H11A 0.9300 .
C12 C14 1.532(4) .
C13 C15 1.532(5) .
C13 C16 1.537(5) .
C13 C17 1.542(4) .
C14 C19 1.534(4) .
C14 C20 1.538(4) .
C14 C18 1.539(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C22 C23 1.523(4) .
C22 C24 1.530(4) .
C22 C25 1.533(4) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.522(4) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.534(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.528(4) .
C27 C29 1.527(4) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 N4 1.154(3) 2_777
C31 C32 1.399(4) .
C31 C36 1.400(4) .
C32 C33 1.395(4) .
C32 H32A 0.9300 .
C33 C34 1.385(4) .
C33 C37 1.488(4) .
C34 C35 1.390(4) .
C34 H34A 0.9300 .
C35 C36 1.387(4) .
C35 C38 1.493(4) .
C36 H36A 0.9300 .
C39 C44 1.399(4) .
C39 C40 1.397(4) .
C40 C41 1.394(4) .
C40 H40A 0.9300 .
C41 C42 1.379(4) .
C41 C45 1.501(4) .
C42 C43 1.388(4) .
C42 H42A 0.9300 .
C43 C44 1.386(4) .
C43 C46 1.496(5) .
C44 H44A 0.9300 .
C47 C48 1.399(4) .
C47 C52 1.401(3) .
C48 C49 1.380(4) .
C48 H48A 0.9300 .
C49 C50 1.387(4) .
C49 C53 1.494(4) .
C50 C51 1.387(4) .
C50 H50A 0.9300 .
C51 C52 1.396(4) .
C51 C54 1.490(4) .
C52 H52A 0.9300 .
C55 C60 1.390(4) .
C55 C56 1.403(4) .
C56 C57 1.389(4) .
C56 H56A 0.9300 .
C57 C58 1.384(4) .
C57 C61 1.492(4) .
C58 C59 1.378(4) .
C58 H58A 0.9300 .
C59 C60 1.396(4) .
C59 C62 1.500(5) .
C60 H60A 0.9300 .
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
C30 Cu1 N1 C1 56.4(3) . .
C21 Cu1 N1 C1 -86.9(2) . .
N2 Cu1 N1 C1 176.4(2) . .
C30 Cu1 N1 C5 -132.98(17) . .
C21 Cu1 N1 C5 83.68(17) . .
N2 Cu1 N1 C5 -13.00(16) . .
C30 Cu1 N2 C12 -56.1(2) . .
C21 Cu1 N2 C12 75.6(2) . .
N1 Cu1 N2 C12 -179.5(2) . .
C30 Cu1 N2 C8 138.19(16) . .
C21 Cu1 N2 C8 -90.13(17) . .
N1 Cu1 N2 C8 14.76(15) . .
C5 N1 C1 C2 0.2(4) . .
Cu1 N1 C1 C2 170.0(2) . .
C5 N1 C1 C13 177.6(2) . .
Cu1 N1 C1 C13 -12.5(4) . .
N1 C1 C2 C3 -1.1(4) . .
C13 C1 C2 C3 -178.5(3) . .
C1 C2 C3 C4 0.6(4) . .
C2 C3 C4 C5 0.7(4) . .
C2 C3 C4 C6 -178.3(3) . .
C1 N1 C5 C4 1.2(4) . .
Cu1 N1 C5 C4 -170.91(19) . .
C1 N1 C5 C8 -178.5(2) . .
Cu1 N1 C5 C8 9.4(3) . .
C3 C4 C5 N1 -1.6(4) . .
C6 C4 C5 N1 177.4(2) . .
C3 C4 C5 C8 178.0(2) . .
C6 C4 C5 C8 -2.9(4) . .
C3 C4 C6 C7 179.8(3) . .
C5 C4 C6 C7 0.8(4) . .
C4 C6 C7 C9 1.3(5) . .
C12 N2 C8 C9 -1.1(4) . .
Cu1 N2 C8 C9 166.8(2) . .
C12 N2 C8 C5 177.6(2) . .
Cu1 N2 C8 C5 -14.4(3) . .
N1 C5 C8 N2 3.8(3) . .
C4 C5 C8 N2 -175.9(2) . .
N1 C5 C8 C9 -177.4(2) . .
C4 C5 C8 C9 2.9(4) . .
N2 C8 C9 C10 -1.3(4) . .
C5 C8 C9 C10 179.9(2) . .
N2 C8 C9 C7 177.9(2) . .
C5 C8 C9 C7 -0.8(4) . .
C6 C7 C9 C10 177.9(3) . .
C6 C7 C9 C8 -1.3(4) . .
C8 C9 C10 C11 2.6(4) . .
C7 C9 C10 C11 -176.7(3) . .
C9 C10 C11 C12 -1.4(4) . .
C8 N2 C12 C11 2.4(4) . .
Cu1 N2 C12 C11 -162.04(19) . .
C8 N2 C12 C14 -175.8(2) . .
Cu1 N2 C12 C14 19.8(3) . .
C10 C11 C12 N2 -1.1(4) . .
C10 C11 C12 C14 177.0(3) . .
N1 C1 C13 C15 53.1(4) . .
C2 C1 C13 C15 -129.4(3) . .
N1 C1 C13 C16 -68.6(3) . .
C2 C1 C13 C16 109.0(3) . .
N1 C1 C13 C17 172.7(3) . .
C2 C1 C13 C17 -9.8(4) . .
N2 C12 C14 C19 -60.8(3) . .
C11 C12 C14 C19 121.1(3) . .
N2 C12 C14 C20 179.9(2) . .
C11 C12 C14 C20 1.8(3) . .
N2 C12 C14 C18 61.3(3) . .
C11 C12 C14 C18 -116.9(3) . .
C22 N3 C21 Cu1 50(7) . .
C30 Cu1 C21 N3 103.1(15) . .
N1 Cu1 C21 N3 -112.5(15) . .
N2 Cu1 C21 N3 -27.9(16) . .
C21 N3 C22 C23 -97(6) . .
C21 N3 C22 C24 22(6) . .
C21 N3 C22 C25 145(6) . .
N3 C22 C25 C26 -57.6(3) . .
C23 C22 C25 C26 -174.1(2) . .
C24 C22 C25 C26 60.7(3) . .
C22 C25 C26 C27 165.5(2) . .
C30 N4 C27 C28 98(13) 2_777 .
C30 N4 C27 C29 -22(14) 2_777 .
C30 N4 C27 C26 -140(13) 2_777 .
C25 C26 C27 N4 -58.7(3) . .
C25 C26 C27 C28 60.1(3) . .
C25 C26 C27 C29 -174.9(2) . .
C21 Cu1 C30 N4 -42(3) . 2_777
N1 Cu1 C30 N4 179(100) . 2_777
N2 Cu1 C30 N4 79(3) . 2_777
C47 B1 C31 C32 -150.9(2) . .
C39 B1 C31 C32 -32.4(3) . .
C55 B1 C31 C32 89.3(3) . .
C47 B1 C31 C36 39.1(3) . .
C39 B1 C31 C36 157.6(2) . .
C55 B1 C31 C36 -80.7(3) . .
C36 C31 C32 C33 0.6(4) . .
B1 C31 C32 C33 -169.8(2) . .
C31 C32 C33 C34 -1.3(4) . .
C31 C32 C33 C37 -179.0(2) . .
C32 C33 C34 C35 0.9(4) . .
C37 C33 C34 C35 178.6(2) . .
C33 C34 C35 C36 0.2(4) . .
C33 C34 C35 C38 178.1(2) . .
C34 C35 C36 C31 -0.8(4) . .
C38 C35 C36 C31 -178.8(2) . .
C32 C31 C36 C35 0.4(4) . .
B1 C31 C36 C35 171.1(2) . .
C31 B1 C39 C44 150.8(2) . .
C47 B1 C39 C44 -85.8(3) . .
C55 B1 C39 C44 35.1(3) . .
C31 B1 C39 C40 -36.6(3) . .
C47 B1 C39 C40 86.9(3) . .
C55 B1 C39 C40 -152.2(2) . .
C44 C39 C40 C41 -0.3(4) . .
B1 C39 C40 C41 -173.3(2) . .
C39 C40 C41 C42 1.2(4) . .
C39 C40 C41 C45 -178.2(3) . .
C40 C41 C42 C43 -0.9(4) . .
C45 C41 C42 C43 178.5(3) . .
C41 C42 C43 C44 -0.2(4) . .
C41 C42 C43 C46 -178.8(3) . .
C42 C43 C44 C39 1.1(4) . .
C46 C43 C44 C39 179.7(3) . .
C40 C39 C44 C43 -0.8(4) . .
B1 C39 C44 C43 172.4(3) . .
C31 B1 C47 C48 -156.4(2) . .
C39 B1 C47 C48 79.4(3) . .
C55 B1 C47 C48 -42.3(3) . .
C31 B1 C47 C52 28.7(3) . .
C39 B1 C47 C52 -95.4(3) . .
C55 B1 C47 C52 142.9(2) . .
C52 C47 C48 C49 -0.7(4) . .
B1 C47 C48 C49 -175.9(2) . .
C47 C48 C49 C50 -0.1(4) . .
C47 C48 C49 C53 -176.9(3) . .
C48 C49 C50 C51 0.4(4) . .
C53 C49 C50 C51 177.2(3) . .
C49 C50 C51 C52 0.1(4) . .
C49 C50 C51 C54 -178.6(2) . .
C50 C51 C52 C47 -1.0(4) . .
C54 C51 C52 C47 177.8(2) . .
C48 C47 C52 C51 1.2(4) . .
B1 C47 C52 C51 176.2(2) . .
C31 B1 C55 C60 91.3(3) . .
C47 B1 C55 C60 -29.4(3) . .
C39 B1 C55 C60 -146.0(3) . .
C31 B1 C55 C56 -79.8(3) . .
C47 B1 C55 C56 159.4(2) . .
C39 B1 C55 C56 42.8(3) . .
C60 C55 C56 C57 -0.2(4) . .
B1 C55 C56 C57 171.5(2) . .
C55 C56 C57 C58 1.0(4) . .
C55 C56 C57 C61 -179.9(2) . .
C56 C57 C58 C59 -0.6(5) . .
C61 C57 C58 C59 -179.7(3) . .
C57 C58 C59 C60 -0.7(5) . .
C57 C58 C59 C62 -179.9(4) . .
C56 C55 C60 C59 -1.1(4) . .
B1 C55 C60 C59 -172.7(3) . .
C58 C59 C60 C55 1.5(5) . .
C62 C59 C60 C55 -179.2(4) . .
