#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100720.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_1100720
loop_
_publ_author_name
'Aaron M. Appel'
'Rachel Newell'
'Daniel L. DuBois'
'M. Rakowski DuBois'
_publ_contact_author_address     '215 UCB, Boulder, CO, 80309-0215, USA'
_publ_contact_author_name        'Mary Rakowski-DuBois'
_publ_section_title
;

Concentration of Carbon Dioxide by Electrochemically Modulated Complexation

with a Binuclear Copper Complex

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3046
_journal_page_last               3056
_journal_paper_doi               10.1021/ic050023k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C340.43 H348.62 B8 Cu8 N36.22 O20'
_chemical_formula_weight         5862.30
_chemical_name_common            Cu2(CO3)(tpmc)(BPh4)2
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.4708(4)
_cell_length_b                   25.9130(11)
_cell_length_c                   31.6182(13)
_cell_measurement_reflns_used    7501
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      28.0015
_cell_measurement_theta_min      2.3185
_cell_volume                     7595.9(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1144
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            58343
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.2395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

absorption correction applied 

using SADABS (Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51, 

33-38) 

;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut prism'
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         17414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1092
_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)+(0.0611P)²+31.3481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2644
_reflns_number_gt                12425
_reflns_number_total             17414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050023ksi20050107_041509.cif
_cod_data_source_block           final
_cod_original_sg_symbol_H-M      'P 1 21/n 1'
_cod_database_code               1100720
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.82686(7) 0.10762(2) 0.17915(2) 0.02832(17) Uani 1 1 d . . .
Cu2 Cu 0.93908(9) 0.14320(3) 0.31880(2) 0.0410(2) Uani 1 1 d . . .
B1 B 0.2480(8) 0.3107(3) 0.1121(2) 0.0367(15) Uani 1 1 d . . .
B2 B 0.7782(7) 0.4089(2) 0.37678(19) 0.0261(12) Uani 1 1 d . . .
N1 N 0.7858(6) 0.18321(19) 0.15834(16) 0.0393(12) Uani 1 1 d . B .
N2 N 0.6054(5) 0.10084(18) 0.17131(14) 0.0325(10) Uani 1 1 d . B .
N3 N 0.7118(5) 0.13459(18) 0.32639(15) 0.0327(10) Uani 1 1 d . B .
N4 N 0.8919(5) 0.22129(18) 0.31270(15) 0.0333(10) Uani 1 1 d . B .
N5 N 0.8391(5) 0.09779(19) 0.11033(15) 0.0359(11) Uani 1 1 d . B .
N6 N 0.8231(5) 0.03291(18) 0.19432(16) 0.0353(11) Uani 1 1 d . B .
N7 N 0.9395(5) 0.06977(15) 0.32743(15) 0.0286(10) Uani 1 1 d . B .
N8 N 1.0289(6) 0.1645(2) 0.38239(16) 0.0397(12) Uani 1 1 d . B .
N9 N 1.424(2) 0.1074(9) 0.4046(5) 0.142(10) Uani 0.568(15) 1 d P A 1
N10 N 0.128(3) 0.5660(8) 0.0268(7) 0.132(11) Uani 0.486(14) 1 d P . .
O1A O 0.9604(6) 0.1319(2) 0.26184(18) 0.0348(14) Uiso 0.739(7) 1 d P B 1
O1B O 0.942(2) 0.1264(8) 0.2315(7) 0.061(6) Uiso 0.261(7) 1 d P B 2
O2A O 1.0336(5) 0.11362(18) 0.20200(16) 0.0293(13) Uiso 0.739(7) 1 d P B 1
O2B O 1.0960(18) 0.1386(6) 0.2895(5) 0.042(4) Uiso 0.261(7) 1 d P B 2
O3A O 1.1962(7) 0.1152(2) 0.2642(2) 0.0457(16) Uiso 0.739(7) 1 d P B 1
O3B O 1.177(2) 0.1053(7) 0.2341(7) 0.056(5) Uiso 0.261(7) 1 d P B 2
O4B O 1.354(3) 0.1388(11) 0.3543(9) 0.094(9) Uiso 0.261(7) 1 d P B 2
O4A O 1.2103(9) 0.1116(3) 0.1444(2) 0.0514(18) Uiso 0.739(7) 1 d P B 1
O5B O 1.151(4) 0.1206(11) 0.1444(9) 0.083(9) Uiso 0.261(7) 1 d P B 2
O5A O 1.2835(10) 0.1752(3) 0.3348(3) 0.079(3) Uiso 0.739(7) 1 d P B 1
C1 C 0.6238(7) 0.1882(2) 0.14356(19) 0.0405(14) Uani 1 1 d . . .
H1A H 0.5835 0.2074 0.1654 0.06(2) Uiso 1 1 d R B .
H1B H 0.6048 0.2087 0.1166 0.06(2) Uiso 1 1 d R . .
C2 C 0.5483(7) 0.1371(2) 0.13503(19) 0.0391(14) Uani 1 1 d . B .
H2A H 0.4435 0.1423 0.1328 0.035(16) Uiso 1 1 d R . .
H2B H 0.5634 0.1224 0.1074 0.047(19) Uiso 1 1 d R . .
C3 C 0.5387(6) 0.1138(2) 0.20870(18) 0.0320(12) Uani 1 1 d . . .
H3A H 0.4408 0.0986 0.2039 0.07(2) Uiso 1 1 d R B .
H3B H 0.5279 0.1518 0.2097 0.027(15) Uiso 1 1 d R . .
C4 C 0.6234(6) 0.0954(2) 0.25223(18) 0.0345(12) Uani 1 1 d . B .
H4A H 0.5971 0.0593 0.2572 0.029(15) Uiso 1 1 d R . .
H4B H 0.7281 0.0965 0.2525 0.020(13) Uiso 1 1 d R . .
C5 C 0.5901(7) 0.1296(3) 0.28820(19) 0.0406(14) Uani 1 1 d . . .
H5A H 0.5640 0.1643 0.2763 0.08(3) Uiso 1 1 d R B .
H5B H 0.5056 0.1154 0.2980 0.036(16) Uiso 1 1 d R . .
C6 C 0.6965(7) 0.1840(2) 0.34831(17) 0.0356(13) Uani 1 1 d . . .
H6A H 0.7561 0.1821 0.3778 0.046(18) Uiso 1 1 d R B .
H6B H 0.5950 0.1892 0.3507 0.07(2) Uiso 1 1 d R . .
C7 C 0.7469(7) 0.2291(2) 0.3248(2) 0.0398(14) Uani 1 1 d . B .
H7A H 0.7521 0.2603 0.3432 0.042(17) Uiso 1 1 d R . .
H7B H 0.6734 0.2356 0.2983 0.07(3) Uiso 1 1 d R . .
C8 C 0.8975(7) 0.2444(2) 0.26968(19) 0.0378(13) Uani 1 1 d . . .
H8A H 0.9950 0.2386 0.2639 0.037(17) Uiso 1 1 d R B .
H8B H 0.8826 0.2820 0.2710 0.08(3) Uiso 1 1 d R . .
C9 C 0.7877(7) 0.2227(2) 0.23237(18) 0.0366(13) Uani 1 1 d . B .
H9A H 0.6981 0.2434 0.2282 0.05(2) Uiso 1 1 d R . .
H9B H 0.7641 0.1868 0.2391 0.023(14) Uiso 1 1 d R . .
C10 C 0.8476(8) 0.2233(2) 0.19109(19) 0.0420(15) Uani 1 1 d . . .
H10A H 0.8284 0.2576 0.1774 0.08(3) Uiso 1 1 d R B .
H10B H 0.9532 0.2187 0.1989 0.005(11) Uiso 1 1 d R . .
C11 C 0.8605(9) 0.1892(3) 0.1209(2) 0.0485(17) Uani 1 1 d . . .
H11A H 0.9654 0.1936 0.1318 0.07(2) Uiso 1 1 d R B .
H11B H 0.8238 0.2208 0.1047 0.06(2) Uiso 1 1 d R . .
C12 C 0.8359(7) 0.1444(2) 0.09091(19) 0.0387(13) Uani 1 1 d . B .
C13 C 0.8165(8) 0.1497(3) 0.0464(2) 0.0437(15) Uani 1 1 d . . .
H13 H 0.8124 0.1829 0.0334 0.10(3) Uiso 1 1 d R B .
C14 C 0.8026(8) 0.1051(3) 0.0213(2) 0.0483(16) Uani 1 1 d . B .
H14 H 0.7891 0.1071 -0.0092 0.10(3) Uiso 1 1 d R . .
C15 C 0.8090(7) 0.0578(3) 0.0411(2) 0.0436(15) Uani 1 1 d . . .
H15 H 0.8002 0.0270 0.0247 0.05(2) Uiso 1 1 d R B .
C16 C 0.8266(6) 0.0557(2) 0.0851(2) 0.0385(13) Uani 1 1 d . B .
H16 H 0.8313 0.0228 0.0982 0.028(15) Uiso 1 1 d R . .
C17 C 0.5760(7) 0.0452(2) 0.1587(2) 0.0390(14) Uani 1 1 d . . .
H17A H 0.4792 0.0350 0.1630 0.021(13) Uiso 1 1 d R B .
H17B H 0.5777 0.0409 0.1277 0.036(16) Uiso 1 1 d R . .
C18 C 0.6880(6) 0.0118(2) 0.18495(18) 0.0332(12) Uani 1 1 d . B .
C19 C 0.6650(7) -0.0375(2) 0.1993(2) 0.0417(14) Uani 1 1 d . . .
H19 H 0.5703 -0.0515 0.1941 0.06(2) Uiso 1 1 d R B .
C20 C 0.7779(9) -0.0662(3) 0.2208(3) 0.0571(19) Uani 1 1 d . B .
H20 H 0.7639 -0.1000 0.2307 0.07(2) Uiso 1 1 d R . .
C21 C 0.9177(8) -0.0447(3) 0.2278(2) 0.0522(17) Uani 1 1 d . . .
H21 H 0.9987 -0.0644 0.2412 0.06(2) Uiso 1 1 d R B .
C22 C 0.9324(7) 0.0043(2) 0.2146(2) 0.0442(15) Uani 1 1 d . B .
H22 H 1.0263 0.0188 0.2201 0.015(12) Uiso 1 1 d R . .
C23 C 0.7189(8) 0.0891(2) 0.3540(2) 0.0422(14) Uani 1 1 d . . .
H23A H 0.6222 0.0730 0.3489 0.06(2) Uiso 1 1 d R B .
H23B H 0.7439 0.0995 0.3847 0.11(4) Uiso 1 1 d R . .
C24 C 0.8229(8) 0.0491(2) 0.34431(19) 0.0405(14) Uani 1 1 d . B .
C25 C 0.8035(9) -0.0029(3) 0.3501(3) 0.057(2) Uani 1 1 d . . .
H25 H 0.7162 -0.0151 0.3568 0.10(3) Uiso 1 1 d R B .
C26 C 0.9160(11) -0.0366(3) 0.3453(3) 0.066(2) Uani 1 1 d . B .
H26 H 0.9078 -0.0724 0.3503 0.043(18) Uiso 1 1 d R . .
C27 C 1.0358(10) -0.0177(3) 0.3335(3) 0.064(2) Uani 1 1 d . . .
H27 H 1.1123 -0.0396 0.3294 0.07(2) Uiso 1 1 d R B .
C28 C 1.0454(9) 0.0345(3) 0.3264(2) 0.0515(18) Uani 1 1 d . B .
H28 H 1.1341 0.0479 0.3224 0.11(4) Uiso 1 1 d R . .
C29 C 1.0052(8) 0.2465(2) 0.3447(2) 0.0468(16) Uani 1 1 d . . .
H29A H 0.9774 0.2820 0.3501 0.07(2) Uiso 1 1 d R B .
H29B H 1.0905 0.2481 0.3316 0.027(15) Uiso 1 1 d R . .
C30 C 1.0489(7) 0.2164(2) 0.38600(19) 0.0409(14) Uani 1 1 d . B .
C31 C 1.1136(8) 0.2398(3) 0.4250(2) 0.0475(16) Uani 1 1 d . . .
H31 H 1.1258 0.2761 0.4270 0.08(3) Uiso 1 1 d R B .
C32 C 1.1587(9) 0.2092(3) 0.4597(2) 0.063(2) Uani 1 1 d . B .
H32 H 1.2045 0.2239 0.4865 0.07(2) Uiso 1 1 d R . .
C33 C 1.1366(9) 0.1558(3) 0.4571(2) 0.063(2) Uani 1 1 d . . .
H33 H 1.1680 0.1340 0.4812 0.07(3) Uiso 1 1 d R B .
C34 C 1.0695(8) 0.1359(3) 0.4171(2) 0.0498(17) Uani 1 1 d . B .
H34 H 1.0532 0.1000 0.4151 0.021(13) Uiso 1 1 d R . .
C35A C 1.0676(11) 0.1197(3) 0.2430(4) 0.040(3) Uiso 0.739(7) 1 d P B 1
C35B C 1.0768(5) 0.12290(17) 0.25075(15) 0.017(7) Uiso 0.261(7) 1 d P B 2
C36 C 0.3160(5) 0.36729(17) 0.10279(15) 0.0404(14) Uani 1 1 d R . .
C37 C 0.4572(5) 0.38258(17) 0.12220(15) 0.0491(17) Uani 1 1 d R . .
H37 H 0.5130 0.3607 0.1431 0.08(3) Uiso 1 1 d R . .
C38 C 0.5187(9) 0.4286(3) 0.1106(2) 0.0550(19) Uani 1 1 d . . .
H38 H 0.6139 0.4372 0.1249 0.06(2) Uiso 1 1 d R . .
C39 C 0.4415(10) 0.4599(3) 0.0791(3) 0.061(2) Uani 1 1 d . . .
H39 H 0.5089 0.4869 0.0750 0.07(2) Uiso 1 1 d R . .
C40 C 0.3075(10) 0.4465(3) 0.0600(3) 0.062(2) Uani 1 1 d . . .
H40 H 0.2529 0.4676 0.0380 0.10(3) Uiso 1 1 d R . .
C41 C 0.2435(8) 0.4016(2) 0.0716(2) 0.0466(16) Uani 1 1 d . . .
H41 H 0.1475 0.3934 0.0578 0.030(15) Uiso 1 1 d R . .
C42 C 0.2982(7) 0.2682(2) 0.07973(18) 0.0373(13) Uani 1 1 d . . .
C43 C 0.4202(7) 0.2743(2) 0.0624(2) 0.0423(14) Uani 1 1 d . . .
H43 H 0.4771 0.3042 0.0697 0.046(19) Uiso 1 1 d R . .
C44 C 0.4671(8) 0.2383(3) 0.0349(2) 0.0513(17) Uani 1 1 d . . .
H44 H 0.5525 0.2437 0.0247 0.05(2) Uiso 1 1 d R . .
C45 C 0.3871(10) 0.1940(3) 0.0236(2) 0.057(2) Uani 1 1 d . . .
H45 H 0.4140 0.1697 0.0043 0.07(3) Uiso 1 1 d R . .
C46 C 0.2672(11) 0.1866(3) 0.0402(2) 0.066(2) Uani 1 1 d . . .
H46 H 0.2113 0.1562 0.0331 0.06(2) Uiso 1 1 d R . .
C47 C 0.2233(9) 0.2227(2) 0.0672(2) 0.0518(18) Uani 1 1 d . . .
H47 H 0.1394 0.2159 0.0783 0.07(2) Uiso 1 1 d R . .
C48 C 0.0701(7) 0.3170(2) 0.1011(2) 0.0408(14) Uani 1 1 d . . .
C49 C -0.0106(8) 0.3119(3) 0.0589(3) 0.0555(18) Uani 1 1 d . . .
H49 H 0.0350 0.2991 0.0374 0.07(2) Uiso 1 1 d R . .
C50 C -0.1591(9) 0.3230(4) 0.0491(3) 0.075(3) Uani 1 1 d . . .
H50 H -0.2072 0.3104 0.0231 0.11(4) Uiso 1 1 d R . .
C51 C -0.2275(9) 0.3391(3) 0.0812(3) 0.071(2) Uani 1 1 d . . .
H51 H -0.3269 0.3459 0.0754 0.10(3) Uiso 1 1 d R . .
C52 C -0.1527(9) 0.3439(3) 0.1226(3) 0.062(2) Uani 1 1 d . . .
H52 H -0.1998 0.3556 0.1445 0.08(3) Uiso 1 1 d R . .
C53 C -0.0064(8) 0.3322(2) 0.1329(3) 0.0475(16) Uani 1 1 d . . .
H53 H 0.0432 0.3346 0.1621 0.020(14) Uiso 1 1 d R . .
C54 C 0.2967(7) 0.2926(2) 0.1629(2) 0.0389(13) Uani 1 1 d . . .
C55 C 0.3409(8) 0.3259(3) 0.1982(2) 0.0444(15) Uani 1 1 d . . .
H55 H 0.3712 0.3612 0.1901 0.042(17) Uiso 1 1 d R . .
C56 C 0.3689(8) 0.3093(3) 0.2410(2) 0.0522(17) Uani 1 1 d . . .
H56 H 0.4031 0.3332 0.2629 0.06(2) Uiso 1 1 d R . .
C57 C 0.3528(8) 0.2583(3) 0.2508(2) 0.0484(16) Uani 1 1 d . . .
H57 H 0.3708 0.2475 0.2801 0.06(2) Uiso 1 1 d R . .
C58 C 0.3070(7) 0.2241(2) 0.2173(2) 0.0433(15) Uani 1 1 d . . .
H58 H 0.2930 0.1888 0.2236 0.042(18) Uiso 1 1 d R . .
C59 C 0.2839(7) 0.2409(2) 0.1749(2) 0.0411(14) Uani 1 1 d . . .
H59 H 0.2559 0.2163 0.1525 0.038(17) Uiso 1 1 d R . .
C60 C 0.7212(6) 0.4548(2) 0.40583(16) 0.0265(11) Uani 1 1 d . . .
C61 C 0.5920(6) 0.4513(2) 0.42018(18) 0.0323(12) Uani 1 1 d . . .
H61 H 0.5351 0.4212 0.4133 0.035(16) Uiso 1 1 d R . .
C62 C 0.5405(7) 0.4902(2) 0.44373(18) 0.0368(13) Uani 1 1 d . . .
H62 H 0.4532 0.4856 0.4536 0.042(18) Uiso 1 1 d R . .
C63 C 0.6177(7) 0.5352(2) 0.45288(19) 0.0390(14) Uani 1 1 d . . .
H63 H 0.5825 0.5626 0.4679 0.07(3) Uiso 1 1 d R . .
C64 C 0.7457(8) 0.5405(2) 0.4400(2) 0.0452(16) Uani 1 1 d . . .
H64 H 0.8021 0.5707 0.4473 0.025(14) Uiso 1 1 d R . .
C65 C 0.7959(7) 0.5004(2) 0.4166(2) 0.0396(14) Uani 1 1 d . . .
H65 H 0.8844 0.5054 0.4075 0.042(18) Uiso 1 1 d R . .
C66 C 0.7099(6) 0.3538(2) 0.38904(18) 0.0299(11) Uani 1 1 d . . .
C67 C 0.7831(7) 0.3212(2) 0.42124(18) 0.0338(12) Uani 1 1 d . . .
H67 H 0.8791 0.3296 0.4345 0.020(13) Uiso 1 1 d R . .
C68 C 0.7187(8) 0.2777(2) 0.4350(2) 0.0459(16) Uani 1 1 d . . .
H68 H 0.7716 0.2572 0.4576 0.05(2) Uiso 1 1 d R . .
C69 C 0.5808(8) 0.2641(2) 0.4164(2) 0.0472(17) Uani 1 1 d . . .
H69 H 0.5365 0.2348 0.4260 0.07(2) Uiso 1 1 d R . .
C70 C 0.5048(7) 0.2940(2) 0.3834(2) 0.0406(15) Uani 1 1 d . . .
H70 H 0.4098 0.2848 0.3692 0.038(17) Uiso 1 1 d R . .
C71 C 0.5689(6) 0.3380(2) 0.3702(2) 0.0353(13) Uani 1 1 d . . .
H71 H 0.5154 0.3586 0.3478 0.039(17) Uiso 1 1 d R . .
C72 C 0.7325(6) 0.4232(2) 0.32543(17) 0.0272(11) Uani 1 1 d . . .
C73 C 0.7295(6) 0.4745(2) 0.31001(18) 0.0323(12) Uani 1 1 d . . .
H73 H 0.7544 0.5013 0.3307 0.029(15) Uiso 1 1 d R . .
C74 C 0.6945(7) 0.4879(3) 0.2668(2) 0.0419(14) Uani 1 1 d . . .
H74 H 0.6941 0.5230 0.2584 0.036(16) Uiso 1 1 d R . .
C75 C 0.6597(8) 0.4494(3) 0.2357(2) 0.0547(19) Uani 1 1 d . . .
H75 H 0.6329 0.4575 0.2062 0.042(17) Uiso 1 1 d R . .
C76 C 0.6652(8) 0.3988(3) 0.2487(2) 0.0532(18) Uani 1 1 d . . .
H76 H 0.6453 0.3721 0.2282 0.07(2) Uiso 1 1 d R . .
C77 C 0.6991(7) 0.3860(2) 0.29230(19) 0.0387(13) Uani 1 1 d . . .
H77 H 0.6997 0.3508 0.3003 0.034(16) Uiso 1 1 d R . .
C78 C 0.9550(6) 0.40446(19) 0.38996(17) 0.0256(11) Uani 1 1 d . . .
C79 C 1.0341(6) 0.4132(2) 0.43229(19) 0.0375(13) Uani 1 1 d . . .
H79 H 0.9855 0.4274 0.4529 0.032(15) Uiso 1 1 d R . .
C80 C 1.1784(7) 0.4023(2) 0.4445(2) 0.0403(14) Uani 1 1 d . . .
H80 H 1.2270 0.4091 0.4732 0.040(17) Uiso 1 1 d R . .
C81 C 1.2540(6) 0.3808(2) 0.4152(2) 0.0368(13) Uani 1 1 d . . .
H81 H 1.3526 0.3717 0.4240 0.029(15) Uiso 1 1 d R . .
C82 C 1.1828(6) 0.3730(2) 0.3736(2) 0.0379(13) Uani 1 1 d . . .
H82 H 1.2330 0.3595 0.3530 0.08(3) Uiso 1 1 d R . .
C83 C 1.0363(6) 0.3848(2) 0.36114(17) 0.0298(11) Uani 1 1 d . . .
H83 H 0.9898 0.3799 0.3318 0.041(18) Uiso 1 1 d R . .
C84 C 1.459(2) 0.1099(7) 0.4408(5) 0.083(6) Uani 0.568(15) 1 d P A 1
C85 C 1.510(2) 0.1164(10) 0.4840(5) 0.118(9) Uani 0.568(15) 1 d P A 1
H85A H 1.6008 0.1344 0.4885 0.165 Uiso 0.568(15) 1 calc PR A 1
H85B H 1.5239 0.0833 0.4979 0.165 Uiso 0.568(15) 1 calc PR A 1
H85C H 1.4425 0.1362 0.4961 0.165 Uiso 0.568(15) 1 calc PR A 1
C86 C 0.126(2) 0.5529(7) -0.0074(7) 0.078(6) Uani 0.486(14) 1 d P . .
C87 C 0.123(3) 0.5354(10) -0.0506(7) 0.102(8) Uani 0.486(14) 1 d P . .
H87A H 0.1084 0.4987 -0.0521 0.143 Uiso 0.486(14) 1 calc PR . .
H87B H 0.2134 0.5435 -0.0584 0.143 Uiso 0.486(14) 1 calc PR . .
H87C H 0.0461 0.5522 -0.0702 0.143 Uiso 0.486(14) 1 calc PR . .
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'
Cu Cu 0.3201 1.2651 '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'
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
O1B Cu1 O2A 44.4(7) . . ?
O1B Cu1 N6 94.3(6) . . ?
O2A Cu1 N6 93.1(2) . . ?
O1B Cu1 N2 121.7(7) . . ?
O2A Cu1 N2 165.47(19) . . ?
N6 Cu1 N2 83.05(19) . . ?
O1B Cu1 N1 94.2(6) . . ?
O2A Cu1 N1 98.7(2) . . ?
N6 Cu1 N1 168.2(2) . . ?
N2 Cu1 N1 85.6(2) . . ?
O1B Cu1 N5 140.3(7) . . ?
O2A Cu1 N5 97.05(19) . . ?
N6 Cu1 N5 97.56(19) . . ?
N2 Cu1 N5 97.35(18) . . ?
N1 Cu1 N5 80.88(19) . . ?
O1A Cu2 O2B 43.7(5) . . ?
O1A Cu2 N7 89.1(2) . . ?
O2B Cu2 N7 91.6(5) . . ?
O1A Cu2 N4 97.2(2) . . ?
O2B Cu2 N4 100.9(5) . . ?
N7 Cu2 N4 166.87(19) . . ?
O1A Cu2 N8 149.5(2) . . ?
O2B Cu2 N8 106.2(5) . . ?
N7 Cu2 N8 97.8(2) . . ?
N4 Cu2 N8 82.51(19) . . ?
O1A Cu2 N3 112.6(2) . . ?
O2B Cu2 N3 155.8(5) . . ?
N7 Cu2 N3 81.92(17) . . ?
N4 Cu2 N3 85.02(18) . . ?
N8 Cu2 N3 97.77(19) . . ?
C42 B1 C54 111.1(5) . . ?
C42 B1 C36 108.1(5) . . ?
C54 B1 C36 112.6(5) . . ?
C42 B1 C48 110.3(5) . . ?
C54 B1 C48 107.7(5) . . ?
C36 B1 C48 106.9(5) . . ?
C72 B2 C78 108.5(4) . . ?
C72 B2 C66 113.1(4) . . ?
C78 B2 C66 108.0(4) . . ?
C72 B2 C60 109.8(4) . . ?
C78 B2 C60 109.9(4) . . ?
C66 B2 C60 107.6(4) . . ?
C10 N1 C11 106.9(5) . . ?
C10 N1 C1 112.5(5) . . ?
C11 N1 C1 111.0(5) . . ?
C10 N1 Cu1 114.4(4) . . ?
C11 N1 Cu1 105.0(4) . . ?
C1 N1 Cu1 106.8(3) . . ?
C3 N2 C2 108.7(4) . . ?
C3 N2 C17 109.9(4) . . ?
C2 N2 C17 112.2(4) . . ?
C3 N2 Cu1 118.1(3) . . ?
C2 N2 Cu1 103.8(3) . . ?
C17 N2 Cu1 104.0(3) . . ?
C23 N3 C6 114.6(5) . . ?
C23 N3 C5 110.3(5) . . ?
C6 N3 C5 108.7(4) . . ?
C23 N3 Cu2 102.6(4) . . ?
C6 N3 Cu2 98.8(3) . . ?
C5 N3 Cu2 121.6(4) . . ?
C29 N4 C8 106.9(5) . . ?
C29 N4 C7 109.8(5) . . ?
C8 N4 C7 112.3(5) . . ?
C29 N4 Cu2 104.9(4) . . ?
C8 N4 Cu2 115.3(3) . . ?
C7 N4 Cu2 107.3(3) . . ?
C16 N5 C12 117.6(5) . . ?
C16 N5 Cu1 131.4(4) . . ?
C12 N5 Cu1 110.0(4) . . ?
C22 N6 C18 118.9(5) . . ?
C22 N6 Cu1 127.4(4) . . ?
C18 N6 Cu1 113.5(4) . . ?
C28 N7 C24 112.8(5) . . ?
C28 N7 Cu2 129.9(4) . . ?
C24 N7 Cu2 116.5(3) . . ?
C34 N8 C30 118.3(6) . . ?
C34 N8 Cu2 130.3(5) . . ?
C30 N8 Cu2 111.4(4) . . ?
C35A O1A Cu2 135.8(7) . . ?
C35B O1B Cu1 137.8(15) . . ?
C35A O2A Cu1 114.2(5) . . ?
C35B O2B Cu2 121.1(11) . . ?
C2 C1 N1 113.3(5) . . ?
N2 C2 C1 109.3(5) . . ?
N2 C3 C4 114.6(5) . . ?
C3 C4 C5 110.0(5) . . ?
N3 C5 C4 114.2(5) . . ?
N3 C6 C7 111.6(4) . . ?
N4 C7 C6 114.5(5) . . ?
N4 C8 C9 114.5(5) . . ?
C8 C9 C10 110.3(5) . . ?
N1 C10 C9 115.0(5) . . ?
C12 C11 N1 112.5(5) . . ?
N5 C12 C13 122.4(6) . . ?
N5 C12 C11 114.9(5) . . ?
C13 C12 C11 122.7(6) . . ?
C12 C13 C14 118.2(6) . . ?
C15 C14 C13 119.4(6) . . ?
C16 C15 C14 118.9(6) . . ?
N5 C16 C15 123.5(6) . . ?
C18 C17 N2 109.7(5) . . ?
N6 C18 C19 120.0(6) . . ?
N6 C18 C17 114.7(5) . . ?
C19 C18 C17 125.3(5) . . ?
C20 C19 C18 120.3(6) . . ?
C19 C20 C21 118.5(7) . . ?
C22 C21 C20 118.3(7) . . ?
N6 C22 C21 123.7(7) . . ?
N3 C23 C24 112.8(5) . . ?
C25 C24 N7 123.5(6) . . ?
C25 C24 C23 122.5(6) . . ?
N7 C24 C23 114.0(5) . . ?
C24 C25 C26 117.9(7) . . ?
C27 C26 C25 119.9(7) . . ?
C26 C27 C28 119.1(7) . . ?
N7 C28 C27 125.6(7) . . ?
N4 C29 C30 113.5(5) . . ?
N8 C30 C31 122.1(6) . . ?
N8 C30 C29 115.6(5) . . ?
C31 C30 C29 122.2(6) . . ?
C32 C31 C30 118.1(7) . . ?
C31 C32 C33 120.9(7) . . ?
C34 C33 C32 117.1(7) . . ?
N8 C34 C33 123.5(7) . . ?
O3A C35A O2A 122.7(9) . . ?
O3A C35A O1A 121.7(11) . . ?
O2A C35A O1A 115.6(9) . . ?
O3B C35B O2B 123.1(13) . . ?
O3B C35B O1B 125.7(14) . . ?
O2B C35B O1B 111.2(13) . . ?
C41 C36 C37 114.5(4) . . ?
C41 C36 B1 122.4(5) . . ?
C37 C36 B1 122.8(3) . . ?
C38 C37 C36 122.0(4) . . ?
C39 C38 C37 120.1(7) . . ?
C40 C39 C38 119.4(7) . . ?
C39 C40 C41 121.4(8) . . ?
C40 C41 C36 122.5(7) . . ?
C43 C42 C47 113.8(6) . . ?
C43 C42 B1 122.8(5) . . ?
C47 C42 B1 123.4(6) . . ?
C42 C43 C44 124.2(6) . . ?
C45 C44 C43 119.0(7) . . ?
C46 C45 C44 118.4(7) . . ?
C45 C46 C47 121.4(7) . . ?
C46 C47 C42 123.2(7) . . ?
C49 C48 C53 116.4(7) . . ?
C49 C48 B1 121.6(6) . . ?
C53 C48 B1 121.7(6) . . ?
C48 C49 C50 121.1(8) . . ?
C51 C50 C49 119.9(9) . . ?
C52 C51 C50 120.5(9) . . ?
C51 C52 C53 120.1(8) . . ?
C52 C53 C48 121.8(8) . . ?
C59 C54 C55 113.6(6) . . ?
C59 C54 B1 120.8(5) . . ?
C55 C54 B1 125.3(5) . . ?
C56 C55 C54 123.2(6) . . ?
C57 C56 C55 120.7(7) . . ?
C56 C57 C58 118.4(6) . . ?
C57 C58 C59 120.2(6) . . ?
C58 C59 C54 123.8(6) . . ?
C65 C60 C61 114.4(5) . . ?
C65 C60 B2 122.7(5) . . ?
C61 C60 B2 122.8(5) . . ?
C60 C61 C62 123.6(5) . . ?
C63 C62 C61 119.6(6) . . ?
C64 C63 C62 119.3(5) . . ?
C63 C64 C65 119.8(6) . . ?
C60 C65 C64 123.2(6) . . ?
C67 C66 C71 114.9(5) . . ?
C67 C66 B2 122.4(5) . . ?
C71 C66 B2 122.5(5) . . ?
C68 C67 C66 122.3(6) . . ?
C69 C68 C67 121.1(6) . . ?
C68 C69 C70 119.2(6) . . ?
C69 C70 C71 119.5(6) . . ?
C70 C71 C66 123.0(6) . . ?
C77 C72 C73 113.6(5) . . ?
C77 C72 B2 123.9(5) . . ?
C73 C72 B2 122.5(5) . . ?
C74 C73 C72 124.0(5) . . ?
C73 C74 C75 119.5(6) . . ?
C76 C75 C74 118.9(6) . . ?
C75 C76 C77 120.9(6) . . ?
C76 C77 C72 123.1(6) . . ?
C83 C78 C79 114.7(5) . . ?
C83 C78 B2 121.7(5) . . ?
C79 C78 B2 123.0(5) . . ?
C80 C79 C78 122.6(5) . . ?
C79 C80 C81 120.8(6) . . ?
C82 C81 C80 118.6(6) . . ?
C81 C82 C83 120.5(5) . . ?
C82 C83 C78 122.8(5) . . ?
N9 C84 C85 174(3) . . ?
N10 C86 C87 179(2) . . ?
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
Cu1 O1B 1.85(2) . ?
Cu1 O2A 1.950(5) . ?
Cu1 N6 1.997(5) . ?
Cu1 N2 2.068(5) . ?
Cu1 N1 2.078(5) . ?
Cu1 N5 2.217(5) . ?
Cu2 O1A 1.876(6) . ?
Cu2 O2B 1.909(17) . ?
Cu2 N7 1.922(4) . ?
Cu2 N4 2.073(5) . ?
Cu2 N8 2.091(5) . ?
Cu2 N3 2.225(5) . ?
B1 C42 1.640(9) . ?
B1 C54 1.646(9) . ?
B1 C36 1.654(8) . ?
B1 C48 1.657(10) . ?
B2 C72 1.635(8) . ?
B2 C78 1.645(8) . ?
B2 C66 1.647(8) . ?
B2 C60 1.658(8) . ?
N1 C10 1.499(8) . ?
N1 C11 1.505(7) . ?
N1 C1 1.516(8) . ?
N2 C3 1.489(7) . ?
N2 C2 1.495(7) . ?
N2 C17 1.507(7) . ?
N3 C23 1.459(8) . ?
N3 C6 1.477(7) . ?
N3 C5 1.495(8) . ?
N4 C29 1.470(8) . ?
N4 C8 1.497(7) . ?
N4 C7 1.513(8) . ?
N5 C16 1.342(8) . ?
N5 C12 1.352(8) . ?
N6 C22 1.328(8) . ?
N6 C18 1.367(7) . ?
N7 C28 1.362(8) . ?
N7 C24 1.426(7) . ?
N8 C34 1.315(8) . ?
N8 C30 1.359(8) . ?
N9 C84 1.13(2) . ?
N10 C86 1.13(2) . ?
O1A C35A 1.317(11) . ?
O1B C35B 1.30(2) . ?
O2A C35A 1.279(14) . ?
O2B C35B 1.268(17) . ?
O3A C35A 1.271(12) . ?
O3B C35B 1.26(2) . ?
C1 C2 1.503(9) . ?
C3 C4 1.522(8) . ?
C4 C5 1.524(7) . ?
C6 C7 1.514(8) . ?
C8 C9 1.513(9) . ?
C9 C10 1.526(8) . ?
C11 C12 1.489(9) . ?
C12 C13 1.389(8) . ?
C13 C14 1.392(9) . ?
C14 C15 1.374(10) . ?
C15 C16 1.365(9) . ?
C17 C18 1.486(9) . ?
C18 C19 1.388(8) . ?
C19 C20 1.365(10) . ?
C20 C21 1.411(11) . ?
C21 C22 1.352(10) . ?
C23 C24 1.505(9) . ?
C24 C25 1.376(9) . ?
C25 C26 1.410(11) . ?
C26 C27 1.356(12) . ?
C27 C28 1.378(10) . ?
C29 C30 1.505(9) . ?
C30 C31 1.398(8) . ?
C31 C32 1.350(10) . ?
C32 C33 1.399(11) . ?
C33 C34 1.391(10) . ?
C36 C41 1.398(8) . ?
C36 C37 1.4091 . ?
C37 C38 1.407(8) . ?
C38 C39 1.373(12) . ?
C39 C40 1.336(12) . ?
C40 C41 1.396(10) . ?
C42 C43 1.385(9) . ?
C42 C47 1.390(9) . ?
C43 C44 1.407(9) . ?
C44 C45 1.382(11) . ?
C45 C46 1.357(12) . ?
C46 C47 1.389(10) . ?
C48 C49 1.402(10) . ?
C48 C53 1.410(9) . ?
C49 C50 1.406(11) . ?
C50 C51 1.377(13) . ?
C51 C52 1.360(13) . ?
C52 C53 1.392(11) . ?
C54 C59 1.404(9) . ?
C54 C55 1.405(9) . ?
C55 C56 1.393(9) . ?
C56 C57 1.372(10) . ?
C57 C58 1.383(9) . ?
C58 C59 1.384(9) . ?
C60 C65 1.384(8) . ?
C60 C61 1.392(8) . ?
C61 C62 1.398(8) . ?
C62 C63 1.377(9) . ?
C63 C64 1.363(9) . ?
C64 C65 1.413(8) . ?
C66 C67 1.394(8) . ?
C66 C71 1.406(8) . ?
C67 C68 1.393(8) . ?
C68 C69 1.364(10) . ?
C69 C70 1.379(10) . ?
C70 C71 1.396(8) . ?
C72 C77 1.410(8) . ?
C72 C73 1.416(8) . ?
C73 C74 1.383(8) . ?
C74 C75 1.393(10) . ?
C75 C76 1.372(10) . ?
C76 C77 1.389(9) . ?
C78 C83 1.403(7) . ?
C78 C79 1.412(8) . ?
C79 C80 1.371(9) . ?
C80 C81 1.397(9) . ?
C81 C82 1.364(9) . ?
C82 C83 1.397(8) . ?
C84 C85 1.36(2) . ?
C86 C87 1.43(3) . ?
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
O1B Cu1 N1 C10 -4.2(8) . . . . ?
O2A Cu1 N1 C10 -48.7(4) . . . . ?
N6 Cu1 N1 C10 132.3(9) . . . . ?
N2 Cu1 N1 C10 117.3(4) . . . . ?
N5 Cu1 N1 C10 -144.5(4) . . . . ?
O1B Cu1 N1 C11 112.7(8) . . . . ?
O2A Cu1 N1 C11 68.3(4) . . . . ?
N6 Cu1 N1 C11 -110.8(9) . . . . ?
N2 Cu1 N1 C11 -125.7(4) . . . . ?
N5 Cu1 N1 C11 -27.5(4) . . . . ?
O1B Cu1 N1 C1 -129.4(7) . . . . ?
O2A Cu1 N1 C1 -173.8(4) . . . . ?
N6 Cu1 N1 C1 7.1(11) . . . . ?
N2 Cu1 N1 C1 -7.8(3) . . . . ?
N5 Cu1 N1 C1 90.4(4) . . . . ?
O1B Cu1 N2 C3 2.7(9) . . . . ?
O2A Cu1 N2 C3 18.2(10) . . . . ?
N6 Cu1 N2 C3 93.5(4) . . . . ?
N1 Cu1 N2 C3 -89.5(4) . . . . ?
N5 Cu1 N2 C3 -169.7(4) . . . . ?
O1B Cu1 N2 C2 123.1(8) . . . . ?
O2A Cu1 N2 C2 138.5(7) . . . . ?
N6 Cu1 N2 C2 -146.1(4) . . . . ?
N1 Cu1 N2 C2 30.9(3) . . . . ?
N5 Cu1 N2 C2 -49.3(4) . . . . ?
O1B Cu1 N2 C17 -119.4(8) . . . . ?
O2A Cu1 N2 C17 -103.9(8) . . . . ?
N6 Cu1 N2 C17 -28.5(3) . . . . ?
N1 Cu1 N2 C17 148.4(4) . . . . ?
N5 Cu1 N2 C17 68.2(4) . . . . ?
O1A Cu2 N3 C23 113.8(4) . . . . ?
O2B Cu2 N3 C23 103.9(13) . . . . ?
N7 Cu2 N3 C23 28.2(4) . . . . ?
N4 Cu2 N3 C23 -150.4(4) . . . . ?
N8 Cu2 N3 C23 -68.7(4) . . . . ?
O1A Cu2 N3 C6 -128.4(3) . . . . ?
O2B Cu2 N3 C6 -138.3(12) . . . . ?
N7 Cu2 N3 C6 146.0(3) . . . . ?
N4 Cu2 N3 C6 -32.6(3) . . . . ?
N8 Cu2 N3 C6 49.1(3) . . . . ?
O1A Cu2 N3 C5 -9.9(5) . . . . ?
O2B Cu2 N3 C5 -19.7(13) . . . . ?
N7 Cu2 N3 C5 -95.5(4) . . . . ?
N4 Cu2 N3 C5 85.9(4) . . . . ?
N8 Cu2 N3 C5 167.6(4) . . . . ?
O1A Cu2 N4 C29 -120.8(4) . . . . ?
O2B Cu2 N4 C29 -76.7(6) . . . . ?
N7 Cu2 N4 C29 120.7(9) . . . . ?
N8 Cu2 N4 C29 28.4(4) . . . . ?
N3 Cu2 N4 C29 127.0(4) . . . . ?
O1A Cu2 N4 C8 -3.5(4) . . . . ?
O2B Cu2 N4 C8 40.6(7) . . . . ?
N7 Cu2 N4 C8 -121.9(9) . . . . ?
N8 Cu2 N4 C8 145.8(4) . . . . ?
N3 Cu2 N4 C8 -115.7(4) . . . . ?
O1A Cu2 N4 C7 122.5(4) . . . . ?
O2B Cu2 N4 C7 166.6(6) . . . . ?
N7 Cu2 N4 C7 4.0(11) . . . . ?
N8 Cu2 N4 C7 -88.3(4) . . . . ?
N3 Cu2 N4 C7 10.3(4) . . . . ?
O1B Cu1 N5 C16 114.8(11) . . . . ?
O2A Cu1 N5 C16 102.8(5) . . . . ?
N6 Cu1 N5 C16 8.7(6) . . . . ?
N2 Cu1 N5 C16 -75.3(6) . . . . ?
N1 Cu1 N5 C16 -159.5(6) . . . . ?
O1B Cu1 N5 C12 -76.9(11) . . . . ?
O2A Cu1 N5 C12 -89.0(4) . . . . ?
N6 Cu1 N5 C12 176.9(4) . . . . ?
N2 Cu1 N5 C12 93.0(4) . . . . ?
N1 Cu1 N5 C12 8.7(4) . . . . ?
O1B Cu1 N6 C22 -41.9(8) . . . . ?
O2A Cu1 N6 C22 2.6(5) . . . . ?
N2 Cu1 N6 C22 -163.3(5) . . . . ?
N1 Cu1 N6 C22 -178(31) . . . . ?
N5 Cu1 N6 C22 100.1(5) . . . . ?
O1B Cu1 N6 C18 132.9(8) . . . . ?
O2A Cu1 N6 C18 177.3(4) . . . . ?
N2 Cu1 N6 C18 11.4(4) . . . . ?
N1 Cu1 N6 C18 -3.6(11) . . . . ?
N5 Cu1 N6 C18 -85.2(4) . . . . ?
O1A Cu2 N7 C28 63.5(6) . . . . ?
O2B Cu2 N7 C28 19.9(8) . . . . ?
N4 Cu2 N7 C28 -177.2(7) . . . . ?
N8 Cu2 N7 C28 -86.7(6) . . . . ?
N3 Cu2 N7 C28 176.5(6) . . . . ?
O1A Cu2 N7 C24 -128.0(4) . . . . ?
O2B Cu2 N7 C24 -171.6(7) . . . . ?
N4 Cu2 N7 C24 -8.8(11) . . . . ?
N8 Cu2 N7 C24 81.7(4) . . . . ?
N3 Cu2 N7 C24 -15.1(4) . . . . ?
O1A Cu2 N8 C34 -102.9(7) . . . . ?
O2B Cu2 N8 C34 -95.2(8) . . . . ?
N7 Cu2 N8 C34 -1.2(6) . . . . ?
N4 Cu2 N8 C34 165.6(6) . . . . ?
N3 Cu2 N8 C34 81.7(6) . . . . ?
O1A Cu2 N8 C30 75.3(6) . . . . ?
O2B Cu2 N8 C30 83.0(7) . . . . ?
N7 Cu2 N8 C30 177.0(4) . . . . ?
N4 Cu2 N8 C30 -16.3(4) . . . . ?
N3 Cu2 N8 C30 -100.2(4) . . . . ?
O2B Cu2 O1A C35A 15.0(10) . . . . ?
N7 Cu2 O1A C35A -78.2(8) . . . . ?
N4 Cu2 O1A C35A 113.3(8) . . . . ?
N8 Cu2 O1A C35A 25.8(10) . . . . ?
N3 Cu2 O1A C35A -159.1(7) . . . . ?
O2A Cu1 O1B C35B -14.8(15) . . . . ?
N6 Cu1 O1B C35B 75(2) . . . . ?
N2 Cu1 O1B C35B 159.7(17) . . . . ?
N1 Cu1 O1B C35B -113(2) . . . . ?
N5 Cu1 O1B C35B -32(3) . . . . ?
O1B Cu1 O2A C35A 11.4(10) . . . . ?
N6 Cu1 O2A C35A -81.7(5) . . . . ?
N2 Cu1 O2A C35A -7.5(11) . . . . ?
N1 Cu1 O2A C35A 98.5(5) . . . . ?
N5 Cu1 O2A C35A -179.7(5) . . . . ?
O1A Cu2 O2B C35B -10.6(7) . . . . ?
N7 Cu2 O2B C35B 76.5(12) . . . . ?
N4 Cu2 O2B C35B -99.6(12) . . . . ?
N8 Cu2 O2B C35B 175.1(11) . . . . ?
N3 Cu2 O2B C35B 3(2) . . . . ?
C10 N1 C1 C2 -144.1(5) . . . . ?
C11 N1 C1 C2 96.1(6) . . . . ?
Cu1 N1 C1 C2 -17.8(6) . . . . ?
C3 N2 C2 C1 78.1(6) . . . . ?
C17 N2 C2 C1 -160.0(5) . . . . ?
Cu1 N2 C2 C1 -48.4(5) . . . . ?
N1 C1 C2 N2 45.7(7) . . . . ?
C2 N2 C3 C4 -158.0(5) . . . . ?
C17 N2 C3 C4 78.7(6) . . . . ?
Cu1 N2 C3 C4 -40.3(6) . . . . ?
N2 C3 C4 C5 154.0(5) . . . . ?
C23 N3 C5 C4 -79.5(6) . . . . ?
C6 N3 C5 C4 154.1(5) . . . . ?
Cu2 N3 C5 C4 40.6(7) . . . . ?
C3 C4 C5 N3 -149.8(5) . . . . ?
C23 N3 C6 C7 157.8(5) . . . . ?
C5 N3 C6 C7 -78.3(6) . . . . ?
Cu2 N3 C6 C7 49.5(5) . . . . ?
C29 N4 C7 C6 -98.4(6) . . . . ?
C8 N4 C7 C6 142.8(5) . . . . ?
Cu2 N4 C7 C6 15.0(6) . . . . ?
N3 C6 C7 N4 -47.7(7) . . . . ?
C29 N4 C8 C9 179.8(5) . . . . ?
C7 N4 C8 C9 -59.7(6) . . . . ?
Cu2 N4 C8 C9 63.6(6) . . . . ?
N4 C8 C9 C10 -148.3(5) . . . . ?
C11 N1 C10 C9 -178.6(6) . . . . ?
C1 N1 C10 C9 59.3(7) . . . . ?
Cu1 N1 C10 C9 -62.8(7) . . . . ?
C8 C9 C10 N1 153.2(5) . . . . ?
C10 N1 C11 C12 166.3(6) . . . . ?
C1 N1 C11 C12 -70.8(7) . . . . ?
Cu1 N1 C11 C12 44.3(7) . . . . ?
C16 N5 C12 C13 1.7(9) . . . . ?
Cu1 N5 C12 C13 -168.4(5) . . . . ?
C16 N5 C12 C11 -176.0(6) . . . . ?
Cu1 N5 C12 C11 13.9(7) . . . . ?
N1 C11 C12 N5 -40.2(8) . . . . ?
N1 C11 C12 C13 142.2(6) . . . . ?
N5 C12 C13 C14 -1.2(10) . . . . ?
C11 C12 C13 C14 176.3(7) . . . . ?
C12 C13 C14 C15 -0.3(10) . . . . ?
C13 C14 C15 C16 1.0(10) . . . . ?
C12 N5 C16 C15 -0.9(9) . . . . ?
Cu1 N5 C16 C15 166.7(5) . . . . ?
C14 C15 C16 N5 -0.5(10) . . . . ?
C3 N2 C17 C18 -86.4(6) . . . . ?
C2 N2 C17 C18 152.5(5) . . . . ?
Cu1 N2 C17 C18 41.0(5) . . . . ?
C22 N6 C18 C19 4.6(8) . . . . ?
Cu1 N6 C18 C19 -170.7(4) . . . . ?
C22 N6 C18 C17 -174.6(5) . . . . ?
Cu1 N6 C18 C17 10.2(6) . . . . ?
N2 C17 C18 N6 -35.5(7) . . . . ?
N2 C17 C18 C19 145.4(6) . . . . ?
N6 C18 C19 C20 -3.4(9) . . . . ?
C17 C18 C19 C20 175.6(6) . . . . ?
C18 C19 C20 C21 -0.4(10) . . . . ?
C19 C20 C21 C22 3.0(11) . . . . ?
C18 N6 C22 C21 -1.9(9) . . . . ?
Cu1 N6 C22 C21 172.6(5) . . . . ?
C20 C21 C22 N6 -1.9(11) . . . . ?
C6 N3 C23 C24 -142.3(6) . . . . ?
C5 N3 C23 C24 94.7(6) . . . . ?
Cu2 N3 C23 C24 -36.3(6) . . . . ?
C28 N7 C24 C25 -13.2(9) . . . . ?
Cu2 N7 C24 C25 176.3(6) . . . . ?
C28 N7 C24 C23 168.7(6) . . . . ?
Cu2 N7 C24 C23 -1.7(7) . . . . ?
N3 C23 C24 C25 -149.5(7) . . . . ?
N3 C23 C24 N7 28.5(8) . . . . ?
N7 C24 C25 C26 9.9(11) . . . . ?
C23 C24 C25 C26 -172.2(7) . . . . ?
C24 C25 C26 C27 -2.7(12) . . . . ?
C25 C26 C27 C28 0.0(13) . . . . ?
C24 N7 C28 C27 10.5(10) . . . . ?
Cu2 N7 C28 C27 179.3(6) . . . . ?
C26 C27 C28 N7 -4.5(13) . . . . ?
C8 N4 C29 C30 -160.1(5) . . . . ?
C7 N4 C29 C30 77.8(7) . . . . ?
Cu2 N4 C29 C30 -37.2(6) . . . . ?
C34 N8 C30 C31 1.3(10) . . . . ?
Cu2 N8 C30 C31 -177.1(5) . . . . ?
C34 N8 C30 C29 177.8(6) . . . . ?
Cu2 N8 C30 C29 -0.6(7) . . . . ?
N4 C29 C30 N8 26.5(9) . . . . ?
N4 C29 C30 C31 -157.0(6) . . . . ?
N8 C30 C31 C32 1.0(11) . . . . ?
C29 C30 C31 C32 -175.3(7) . . . . ?
C30 C31 C32 C33 -2.3(12) . . . . ?
C31 C32 C33 C34 1.4(13) . . . . ?
C30 N8 C34 C33 -2.4(11) . . . . ?
Cu2 N8 C34 C33 175.7(6) . . . . ?
C32 C33 C34 N8 1.0(12) . . . . ?
Cu1 O2A C35A O3A 167.2(7) . . . . ?
Cu1 O2A C35A O1A -13.9(9) . . . . ?
Cu2 O1A C35A O3A -3.8(13) . . . . ?
Cu2 O1A C35A O2A 177.2(5) . . . . ?
Cu2 O2B C35B O3B -159.1(12) . . . . ?
Cu2 O2B C35B O1B 19.5(17) . . . . ?
Cu1 O1B C35B O3B 5(3) . . . . ?
Cu1 O1B C35B O2B -174.0(18) . . . . ?
C42 B1 C36 C41 88.8(6) . . . . ?
C54 B1 C36 C41 -148.1(5) . . . . ?
C48 B1 C36 C41 -30.0(7) . . . . ?
C42 B1 C36 C37 -84.4(5) . . . . ?
C54 B1 C36 C37 38.7(6) . . . . ?
C48 B1 C36 C37 156.8(3) . . . . ?
C41 C36 C37 C38 -0.3(4) . . . . ?
B1 C36 C37 C38 173.3(6) . . . . ?
C36 C37 C38 C39 -0.7(8) . . . . ?
C37 C38 C39 C40 0.4(11) . . . . ?
C38 C39 C40 C41 0.9(12) . . . . ?
C39 C40 C41 C36 -2.0(11) . . . . ?
C37 C36 C41 C40 1.7(7) . . . . ?
B1 C36 C41 C40 -172.0(6) . . . . ?
C54 B1 C42 C43 -99.8(7) . . . . ?
C36 B1 C42 C43 24.2(8) . . . . ?
C48 B1 C42 C43 140.9(6) . . . . ?
C54 B1 C42 C47 80.0(8) . . . . ?
C36 B1 C42 C47 -156.0(6) . . . . ?
C48 B1 C42 C47 -39.4(8) . . . . ?
C47 C42 C43 C44 -0.6(9) . . . . ?
B1 C42 C43 C44 179.2(6) . . . . ?
C42 C43 C44 C45 0.9(11) . . . . ?
C43 C44 C45 C46 -1.1(11) . . . . ?
C44 C45 C46 C47 1.1(12) . . . . ?
C45 C46 C47 C42 -0.9(13) . . . . ?
C43 C42 C47 C46 0.6(10) . . . . ?
B1 C42 C47 C46 -179.2(7) . . . . ?
C42 B1 C48 C49 -33.1(8) . . . . ?
C54 B1 C48 C49 -154.5(6) . . . . ?
C36 B1 C48 C49 84.2(7) . . . . ?
C42 B1 C48 C53 152.5(5) . . . . ?
C54 B1 C48 C53 31.1(7) . . . . ?
C36 B1 C48 C53 -90.2(6) . . . . ?
C53 C48 C49 C50 2.0(10) . . . . ?
B1 C48 C49 C50 -172.7(7) . . . . ?
C48 C49 C50 C51 -0.2(13) . . . . ?
C49 C50 C51 C52 -0.5(13) . . . . ?
C50 C51 C52 C53 -0.6(12) . . . . ?
C51 C52 C53 C48 2.5(10) . . . . ?
C49 C48 C53 C52 -3.1(9) . . . . ?
B1 C48 C53 C52 171.6(6) . . . . ?
C42 B1 C54 C59 -41.1(8) . . . . ?
C36 B1 C54 C59 -162.5(5) . . . . ?
C48 B1 C54 C59 79.8(7) . . . . ?
C42 B1 C54 C55 145.0(6) . . . . ?
C36 B1 C54 C55 23.6(9) . . . . ?
C48 B1 C54 C55 -94.1(7) . . . . ?
C59 C54 C55 C56 -0.2(10) . . . . ?
B1 C54 C55 C56 174.1(6) . . . . ?
C54 C55 C56 C57 -0.6(11) . . . . ?
C55 C56 C57 C58 -0.6(11) . . . . ?
C56 C57 C58 C59 2.6(10) . . . . ?
C57 C58 C59 C54 -3.7(10) . . . . ?
C55 C54 C59 C58 2.3(10) . . . . ?
B1 C54 C59 C58 -172.3(6) . . . . ?
C72 B2 C60 C65 -81.8(6) . . . . ?
C78 B2 C60 C65 37.4(7) . . . . ?
C66 B2 C60 C65 154.7(5) . . . . ?
C72 B2 C60 C61 96.0(6) . . . . ?
C78 B2 C60 C61 -144.8(5) . . . . ?
C66 B2 C60 C61 -27.5(7) . . . . ?
C65 C60 C61 C62 -0.3(8) . . . . ?
B2 C60 C61 C62 -178.3(5) . . . . ?
C60 C61 C62 C63 1.6(9) . . . . ?
C61 C62 C63 C64 -2.1(9) . . . . ?
C62 C63 C64 C65 1.4(10) . . . . ?
C61 C60 C65 C64 -0.3(9) . . . . ?
B2 C60 C65 C64 177.6(6) . . . . ?
C63 C64 C65 C60 -0.2(10) . . . . ?
C72 B2 C66 C67 145.9(5) . . . . ?
C78 B2 C66 C67 25.9(6) . . . . ?
C60 B2 C66 C67 -92.6(6) . . . . ?
C72 B2 C66 C71 -39.2(7) . . . . ?
C78 B2 C66 C71 -159.2(5) . . . . ?
C60 B2 C66 C71 82.3(6) . . . . ?
C71 C66 C67 C68 -2.9(8) . . . . ?
B2 C66 C67 C68 172.4(5) . . . . ?
C66 C67 C68 C69 1.9(9) . . . . ?
C67 C68 C69 C70 0.4(9) . . . . ?
C68 C69 C70 C71 -1.4(9) . . . . ?
C69 C70 C71 C66 0.3(9) . . . . ?
C67 C66 C71 C70 1.8(8) . . . . ?
B2 C66 C71 C70 -173.5(5) . . . . ?
C78 B2 C72 C77 91.9(6) . . . . ?
C66 B2 C72 C77 -27.8(7) . . . . ?
C60 B2 C72 C77 -148.0(5) . . . . ?
C78 B2 C72 C73 -85.1(6) . . . . ?
C66 B2 C72 C73 155.2(5) . . . . ?
C60 B2 C72 C73 35.0(7) . . . . ?
C77 C72 C73 C74 1.2(8) . . . . ?
B2 C72 C73 C74 178.5(5) . . . . ?
C72 C73 C74 C75 0.0(9) . . . . ?
C73 C74 C75 C76 -1.9(10) . . . . ?
C74 C75 C76 C77 2.6(11) . . . . ?
C75 C76 C77 C72 -1.3(11) . . . . ?
C73 C72 C77 C76 -0.5(9) . . . . ?
B2 C72 C77 C76 -177.8(6) . . . . ?
C72 B2 C78 C83 -35.0(6) . . . . ?
C66 B2 C78 C83 87.9(6) . . . . ?
C60 B2 C78 C83 -155.0(5) . . . . ?
C72 B2 C78 C79 153.8(5) . . . . ?
C66 B2 C78 C79 -83.3(6) . . . . ?
C60 B2 C78 C79 33.9(7) . . . . ?
C83 C78 C79 C80 -1.4(8) . . . . ?
B2 C78 C79 C80 170.4(5) . . . . ?
C78 C79 C80 C81 -1.2(10) . . . . ?
C79 C80 C81 C82 3.0(9) . . . . ?
C80 C81 C82 C83 -2.1(9) . . . . ?
C81 C82 C83 C78 -0.6(9) . . . . ?
C79 C78 C83 C82 2.3(8) . . . . ?
B2 C78 C83 C82 -169.6(5) . . . . ?
