#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/97/4319793.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_4319793
loop_
_publ_author_name
'Tomislav Pintauer'
'Jian Qiu'
'Guido Kickelbick'
'Krzysztof Matyjaszewski'
_publ_contact_author
;
      Krzysztof Matyjaszewski
      Center for Macromolecular Engineering
      Department of Chemistry
      Carnegie Mellon University
      4400 Fifth Avenue
      Pittsburgh, PA 15213
      USA
;
_publ_contact_author_email       km3b@andrew.cmu.edu
_publ_contact_author_fax         '+1 412 268 6897'
_publ_contact_author_phone       '+1 412 268 3209'
_publ_section_title
;
 Synthesis, Characterization, and Bromine Substitution by
 4,4'-Di(5-nonyl)-2,2'-bipyridine in
 CuII(4,4'-di(5-nonyl)-2,2'-bipyridine)Br2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2818
_journal_page_last               2824
_journal_paper_doi               10.1021/ic0100267
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C28 H43 Br2 Cu N2'
_chemical_formula_weight         631.00
_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                90.350(2)
_cell_angle_beta                 99.360(2)
_cell_angle_gamma                107.937(2)
_cell_formula_units_Z            4
_cell_length_a                   12.5283(11)
_cell_length_b                   15.0256(14)
_cell_length_c                   17.7900(16)
_cell_measurement_temperature    296(2)
_cell_volume                     3138.1(5)
_computing_cell_refinement       'Siemens SAINT Software'
_computing_data_collection       'Siemens SMART Software'
_computing_data_reduction        'Siemens SAINT Software'
_computing_molecular_graphics    'Siemens SHELXTL Software'
_computing_publication_material  'Siemens SHELXTL Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens SMART CCD Detector'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21621
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.16
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  0.8285
_exptl_absorpt_correction_T_min  0.5618
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         6562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0793P)²+5.6033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                4116
_reflns_number_total             6562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100267.cif
_cod_data_source_block           gkkm11
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4319793
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_assembly
_atom_site_disorder_group
Br1 Br 0.99203(11) 0.13441(7) 0.53126(5) 0.0858(4) Uani 1 1 d . . .
Cu1 Cu 0.99436(10) 0.24792(7) 0.43974(5) 0.0587(4) Uani 1 1 d . . .
N1 N 0.9927(7) 0.1622(5) 0.3520(4) 0.063(2) Uani 1 1 d . . .
Br2 Br 1.02043(12) 0.36605(7) 0.53498(5) 0.0965(5) Uani 1 1 d . . .
Cu2 Cu 0.00728(12) 0.25217(9) 0.93385(6) 0.0789(4) Uani 1 1 d . . .
C2 C 1.0027(10) 0.0772(7) 0.3564(5) 0.080(3) Uani 1 1 d . . .
H2 H 1.0148 0.0545 0.4045 0.096 Uiso 1 1 calc R . .
Br3 Br -0.13930(12) 0.21418(9) 1.00801(6) 0.1024(5) Uani 1 1 d . . .
C3 C 0.9962(10) 0.0207(7) 0.2938(6) 0.093(4) Uani 1 1 d . . .
H3 H 1.0005 -0.0396 0.2998 0.111 Uiso 1 1 calc R . .
Br4 Br 0.14785(13) 0.28962(11) 1.04370(6) 0.1187(5) Uani 1 1 d . . .
C4 C 0.9831(11) 0.0545(8) 0.2214(6) 0.093(4) Uani 1 1 d . . .
C5 C 0.9763(10) 0.1445(7) 0.2161(5) 0.085(3) Uani 1 1 d . . .
H5 H 0.9705 0.1708 0.1690 0.102 Uiso 1 1 calc R . .
C6 C 0.9784(8) 0.1952(6) 0.2828(5) 0.064(3) Uani 1 1 d . . .
C7 C 0.9689(8) 0.2912(6) 0.2821(5) 0.059(3) Uani 1 1 d . . .
C8 C 0.9551(9) 0.3397(7) 0.2175(5) 0.070(3) Uani 1 1 d . . .
H8 H 0.9531 0.3122 0.1700 0.083 Uiso 1 1 calc R . .
C9 C 0.9442(9) 0.4272(7) 0.2218(5) 0.077(3) Uani 1 1 d . . .
C10 C 0.9485(10) 0.4650(7) 0.2932(6) 0.086(3) Uani 1 1 d . . .
H10 H 0.9427 0.5248 0.2988 0.103 Uiso 1 1 calc R . .
C11 C 0.9616(9) 0.4142(8) 0.3565(5) 0.080(3) Uani 1 1 d . . .
H11 H 0.9642 0.4411 0.4042 0.096 Uiso 1 1 calc R . .
N12 N 0.9704(6) 0.3288(5) 0.3522(4) 0.064(2) Uani 1 1 d . . .
C13 C 0.9717(17) -0.0064(10) 0.1496(7) 0.114(5) Uani 1 1 d . . .
H13 H 0.9705 -0.0668 0.1706 0.137 Uiso 1 1 calc R . .
C14 C 0.8594(19) -0.0309(11) 0.0977(8) 0.149(7) Uani 1 1 d . . .
H14A H 0.8623 0.0222 0.0665 0.179 Uiso 1 1 calc R . .
H14B H 0.8570 -0.0824 0.0637 0.179 Uiso 1 1 calc R . .
C15 C 0.754(2) -0.0554(13) 0.1212(9) 0.157(7) Uani 1 1 d . . .
H15A H 0.7517 -0.0008 0.1492 0.189 Uiso 1 1 calc R . .
H15B H 0.7545 -0.1030 0.1578 0.189 Uiso 1 1 calc R . .
C16 C 0.646(2) -0.0902(16) 0.0671(11) 0.202(10) Uani 1 1 d . . .
H16A H 0.6476 -0.0451 0.0282 0.243 Uiso 1 1 calc R . .
H16B H 0.6453 -0.1478 0.0420 0.243 Uiso 1 1 calc R . .
C17 C 0.537(2) -0.109(2) 0.0930(15) 0.272(14) Uani 1 1 d . . .
H17A H 0.5253 -0.1627 0.1233 0.408 Uiso 1 1 calc R . .
H17B H 0.4772 -0.1210 0.0497 0.408 Uiso 1 1 calc R . .
H17C H 0.5380 -0.0556 0.1232 0.408 Uiso 1 1 calc R . .
C18 C 1.072(2) 0.0189(13) 0.1210(10) 0.164(7) Uani 1 1 d . . .
H18A H 1.0678 0.0689 0.0876 0.197 Uiso 1 1 calc R . .
H18B H 1.0680 -0.0342 0.0882 0.197 Uiso 1 1 calc R . .
C19 C 1.188(2) 0.0494(13) 0.1657(9) 0.150(7) Uani 1 1 d . . .
H19A H 1.1942 0.1059 0.1952 0.180 Uiso 1 1 calc R . .
H19B H 1.1902 0.0021 0.2022 0.180 Uiso 1 1 calc R . .
C20 C 1.289(2) 0.0686(16) 0.1362(13) 0.208(9) Uani 1 1 d . . .
H20A H 1.2865 0.1160 0.0998 0.250 Uiso 1 1 calc R . .
H20B H 1.2820 0.0122 0.1063 0.250 Uiso 1 1 calc R . .
C21 C 1.405(2) 0.0982(18) 0.1771(11) 0.212(10) Uani 1 1 d . . .
H21A H 1.4117 0.1409 0.2192 0.318 Uiso 1 1 calc R . .
H21B H 1.4557 0.1288 0.1434 0.318 Uiso 1 1 calc R . .
H21C H 1.4247 0.0445 0.1958 0.318 Uiso 1 1 calc R . .
C22 C 0.9318(13) 0.4819(10) 0.1504(7) 0.104(4) Uani 1 1 d . . .
H22 H 0.9314 0.5419 0.1723 0.125 Uiso 1 1 calc R . .
C23 C 0.8191(15) 0.4487(10) 0.1021(8) 0.134(6) Uani 1 1 d . . .
H23A H 0.8158 0.4976 0.0673 0.161 Uiso 1 1 calc R . .
H23B H 0.8192 0.3953 0.0712 0.161 Uiso 1 1 calc R . .
C24 C 0.7120(17) 0.4211(13) 0.1293(10) 0.149(6) Uani 1 1 d . . .
C25 C 0.610(2) 0.401(3) 0.0695(18) 0.255(15) Uani 1 1 d . . .
H25A H 0.6105 0.4597 0.0469 0.306 Uiso 1 1 calc R . .
H25B H 0.6191 0.3607 0.0300 0.306 Uiso 1 1 calc R . .
C26 C 0.519(3) 0.367(3) 0.083(2) 0.34(2) Uani 1 1 d . . .
H26A H 0.5228 0.3273 0.1249 0.506 Uiso 1 1 calc R . .
H26B H 0.4704 0.3306 0.0392 0.506 Uiso 1 1 calc R . .
H26C H 0.4892 0.4153 0.0971 0.506 Uiso 1 1 calc R . .
C27 C 1.0328(16) 0.5096(11) 0.1179(8) 0.139(5) Uani 1 1 d . . .
H27A H 1.0281 0.5618 0.0872 0.166 Uiso 1 1 calc R . .
H27B H 1.0269 0.4583 0.0825 0.166 Uiso 1 1 calc R . .
C28 C 1.1475(15) 0.5368(11) 0.1604(9) 0.133(5) Uani 1 1 d . . .
H28A H 1.1557 0.4827 0.1874 0.160 Uiso 1 1 calc R . .
H28B H 1.1526 0.5845 0.1990 0.160 Uiso 1 1 calc R . .
C29 C 1.247(2) 0.5719(14) 0.1238(12) 0.190(8) Uani 1 1 d . . .
H29A H 1.2358 0.5295 0.0798 0.228 Uiso 1 1 calc R . .
H29B H 1.2456 0.6316 0.1042 0.228 Uiso 1 1 calc R . .
C30 C 1.3570(16) 0.5856(18) 0.1612(11) 0.245(13) Uani 1 1 d . . .
H30A H 1.3676 0.6170 0.2103 0.368 Uiso 1 1 calc R . .
H30B H 1.4099 0.6232 0.1317 0.368 Uiso 1 1 calc R . .
H30C H 1.3697 0.5261 0.1677 0.368 Uiso 1 1 calc R . .
N40 N -0.1008(10) 0.2242(6) 0.8332(4) 0.083(3) Uani 1 1 d . . .
C41 C -0.2152(14) 0.1971(10) 0.8227(6) 0.114(4) Uani 1 1 d . . .
H41 H -0.2507 0.1894 0.8653 0.137 Uiso 1 1 calc R . .
C42 C -0.2809(12) 0.1806(9) 0.7522(7) 0.118(4) Uani 1 1 d . . .
H42 H -0.3598 0.1614 0.7471 0.142 Uiso 1 1 calc R . .
C43 C -0.2291(15) 0.1927(9) 0.6868(6) 0.110(4) Uani 1 1 d . . .
C44 C -0.1149(12) 0.2219(8) 0.6979(6) 0.091(3) Uani 1 1 d . . .
H44 H -0.0786 0.2324 0.6557 0.109 Uiso 1 1 calc R . .
C45 C -0.0486(11) 0.2373(7) 0.7711(5) 0.078(3) Uani 1 1 d . . .
C46 C 0.0748(11) 0.2664(7) 0.7855(6) 0.075(3) Uani 1 1 d . . .
C47 C 0.1398(12) 0.2782(7) 0.7280(6) 0.080(3) Uani 1 1 d . . .
H47 H 0.1044 0.2664 0.6772 0.096 Uiso 1 1 calc R . .
C48 C 0.2562(14) 0.3071(9) 0.7463(7) 0.101(4) Uani 1 1 d . . .
C49 C 0.3019(11) 0.3208(9) 0.8238(8) 0.108(4) Uani 1 1 d . . .
H49 H 0.3805 0.3398 0.8394 0.130 Uiso 1 1 calc R . .
C50 C 0.2321(13) 0.3065(9) 0.8772(6) 0.096(4) Uani 1 1 d . . .
H50 H 0.2654 0.3165 0.9285 0.116 Uiso 1 1 calc R . .
N51 N 0.1202(9) 0.2793(6) 0.8597(4) 0.074(2) Uani 1 1 d . . .
C52 C -0.3038(15) 0.1762(16) 0.6071(8) 0.146(6) Uani 1 1 d . . .
H52 H -0.2426 0.1913 0.5767 0.175 Uiso 1 1 calc R . .
C53 C -0.3513(18) 0.082(2) 0.5846(11) 0.199(11) Uani 1 1 d . . .
H53A H -0.4255 0.0648 0.5999 0.238 Uiso 1 1 calc R . .
H53B H -0.3665 0.0810 0.5293 0.238 Uiso 1 1 calc R . .
C54 C -0.3169(15) 0.0046(16) 0.5987(9) 0.161(7) Uani 1 1 d . . .
H54A H -0.2981 0.0068 0.6540 0.193 Uiso 1 1 calc R . .
H54B H -0.2445 0.0200 0.5809 0.193 Uiso 1 1 calc R . .
C55 C -0.369(2) -0.0939(18) 0.5773(14) 0.233(12) Uani 1 1 d . . .
H55A H -0.4392 -0.1113 0.5982 0.280 Uiso 1 1 calc R . .
H55B H -0.3925 -0.0968 0.5223 0.280 Uiso 1 1 calc R . .
C56 C -0.3262(18) -0.1686(16) 0.5907(12) 0.207(9) Uani 1 1 d . . .
H56A H -0.2637 -0.1613 0.5640 0.310 Uiso 1 1 calc R . .
H56B H -0.3850 -0.2263 0.5730 0.310 Uiso 1 1 calc R . .
H56C H -0.3004 -0.1696 0.6445 0.310 Uiso 1 1 calc R . .
C57 C -0.3484(17) 0.251(2) 0.5859(11) 0.188(9) Uani 1 1 d . . .
H57A H -0.3736 0.2411 0.5311 0.225 Uiso 1 1 calc R . .
H57B H -0.4170 0.2381 0.6081 0.225 Uiso 1 1 calc R . .
C58 C -0.2928(15) 0.3484(17) 0.5997(10) 0.164(7) Uani 1 1 d . . .
H58A H -0.2323 0.3636 0.5696 0.197 Uiso 1 1 calc R . .
H58B H -0.2556 0.3572 0.6527 0.197 Uiso 1 1 calc R . .
C59 C -0.347(2) 0.422(2) 0.5878(14) 0.242(12) Uani 1 1 d . . .
H59A H -0.3867 0.4111 0.5353 0.290 Uiso 1 1 calc R . .
H59B H -0.4058 0.4074 0.6194 0.290 Uiso 1 1 calc R . .
C60 C -0.291(2) 0.5221(18) 0.5992(16) 0.257(15) Uani 1 1 d . . .
H60A H -0.2653 0.5387 0.6528 0.385 Uiso 1 1 calc R . .
H60B H -0.3441 0.5544 0.5795 0.385 Uiso 1 1 calc R . .
H60C H -0.2273 0.5396 0.5730 0.385 Uiso 1 1 calc R . .
C61 C 0.3284(14) 0.3221(14) 0.6834(9) 0.139(6) Uani 1 1 d . . .
H61 H 0.4012 0.3357 0.7184 0.167 Uiso 1 1 calc R . .
C62 C 0.3536(19) 0.4105(17) 0.6540(13) 0.194(10) Uani 1 1 d . . .
H62A H 0.4305 0.4218 0.6444 0.233 Uiso 1 1 calc R . .
H62B H 0.3060 0.3984 0.6039 0.233 Uiso 1 1 calc R . .
C63 C 0.3534(19) 0.4934(15) 0.6743(11) 0.183(8) Uani 1 1 d . . .
H63A H 0.3948 0.5039 0.7263 0.219 Uiso 1 1 calc R . .
H63B H 0.2747 0.4842 0.6787 0.219 Uiso 1 1 calc R . .
C64 C 0.387(3) 0.5808(19) 0.6447(16) 0.283(17) Uani 1 1 d . . .
H64A H 0.4698 0.5981 0.6525 0.340 Uiso 1 1 calc R . .
H64B H 0.3622 0.5685 0.5901 0.340 Uiso 1 1 calc R . .
C65 C 0.366(3) 0.6625(18) 0.6603(15) 0.279(16) Uani 1 1 d . . .
H65A H 0.2906 0.6482 0.6722 0.418 Uiso 1 1 calc R . .
H65B H 0.3717 0.6997 0.6167 0.418 Uiso 1 1 calc R . .
H65C H 0.4205 0.6966 0.7032 0.418 Uiso 1 1 calc R . .
C66 C 0.3340(18) 0.2425(17) 0.6523(12) 0.192(9) Uani 1 1 d . . .
H66A H 0.4112 0.2601 0.6418 0.231 Uiso 1 1 calc R . .
H66B H 0.2858 0.2359 0.6027 0.231 Uiso 1 1 calc R . .
C67 C 0.3142(14) 0.1498(15) 0.6728(9) 0.146(6) Uani 1 1 d . . .
H67A H 0.3529 0.1571 0.7253 0.175 Uiso 1 1 calc R . .
H67B H 0.2337 0.1294 0.6757 0.175 Uiso 1 1 calc R . .
C68 C 0.330(2) 0.0696(18) 0.6458(15) 0.255(14) Uani 1 1 d . . .
H68A H 0.4114 0.0899 0.6449 0.306 Uiso 1 1 calc R . .
H68B H 0.2945 0.0645 0.5927 0.306 Uiso 1 1 calc R . .
C69 C 0.3091(16) -0.0253(13) 0.6630(10) 0.174(7) Uani 1 1 d . . .
H69A H 0.3713 -0.0313 0.6998 0.261 Uiso 1 1 calc R . .
H69B H 0.3019 -0.0626 0.6173 0.261 Uiso 1 1 calc R . .
H69C H 0.2399 -0.0465 0.6836 0.261 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
N1 Cu1 N12 80.4(3) . . ?
N1 Cu1 Br2 170.8(2) . . ?
N12 Cu1 Br2 94.5(2) . . ?
N1 Cu1 Br1 94.5(2) . . ?
N12 Cu1 Br1 169.9(2) . . ?
Br2 Cu1 Br1 91.74(5) . . ?
C2 N1 C6 117.8(7) . . ?
C2 N1 Cu1 126.5(6) . . ?
C6 N1 Cu1 115.7(6) . . ?
N40 Cu2 N51 79.5(4) . . ?
N40 Cu2 Br4 174.2(3) . . ?
N51 Cu2 Br4 94.7(3) . . ?
N40 Cu2 Br3 94.3(3) . . ?
N51 Cu2 Br3 173.7(3) . . ?
Br4 Cu2 Br3 91.46(6) . . ?
N1 C2 C3 123.5(9) . . ?
C2 C3 C4 119.4(9) . . ?
C5 C4 C3 117.7(9) . . ?
C5 C4 C13 120.7(10) . . ?
C3 C4 C13 121.6(10) . . ?
C4 C5 C6 118.8(9) . . ?
N1 C6 C5 122.7(9) . . ?
N1 C6 C7 115.0(7) . . ?
C5 C6 C7 122.3(8) . . ?
N12 C7 C8 120.8(8) . . ?
N12 C7 C6 114.0(8) . . ?
C8 C7 C6 125.1(7) . . ?
C9 C8 C7 121.3(8) . . ?
C8 C9 C10 117.1(8) . . ?
C8 C9 C22 121.3(9) . . ?
C10 C9 C22 121.6(10) . . ?
C9 C10 C11 120.0(9) . . ?
N12 C11 C10 122.8(9) . . ?
C11 N12 C7 117.9(8) . . ?
C11 N12 Cu1 127.2(6) . . ?
C7 N12 Cu1 114.8(6) . . ?
C18 C13 C14 121.0(14) . . ?
C18 C13 C4 110.7(15) . . ?
C14 C13 C4 115.5(12) . . ?
C15 C14 C13 125.1(15) . . ?
C14 C15 C16 122.5(18) . . ?
C17 C16 C15 121(2) . . ?
C13 C18 C19 126.5(17) . . ?
C20 C19 C18 126.0(19) . . ?
C19 C20 C21 128(2) . . ?
C27 C22 C23 121.1(13) . . ?
C27 C22 C9 112.5(11) . . ?
C23 C22 C9 114.3(12) . . ?
C24 C23 C22 125.3(15) . . ?
C23 C24 C25 115.3(17) . . ?
C26 C25 C24 121(4) . . ?
C22 C27 C28 125.3(14) . . ?
C27 C28 C29 122.4(16) . . ?
C30 C29 C28 123.2(19) . . ?
C41 N40 C45 118.9(9) . . ?
C41 N40 Cu2 126.9(7) . . ?
C45 N40 Cu2 114.2(8) . . ?
N40 C41 C42 122.4(12) . . ?
C41 C42 C43 119.9(13) . . ?
C44 C43 C42 117.2(11) . . ?
C44 C43 C52 123.1(13) . . ?
C42 C43 C52 119.6(15) . . ?
C43 C44 C45 122.1(11) . . ?
N40 C45 C44 119.4(12) . . ?
N40 C45 C46 116.7(9) . . ?
C44 C45 C46 123.9(10) . . ?
N51 C46 C47 123.1(12) . . ?
N51 C46 C45 113.6(10) . . ?
C47 C46 C45 123.3(10) . . ?
C48 C47 C46 119.8(11) . . ?
C47 C48 C49 116.2(11) . . ?
C47 C48 C61 120.2(12) . . ?
C49 C48 C61 123.6(15) . . ?
C50 C49 C48 120.5(13) . . ?
N51 C50 C49 123.3(11) . . ?
C50 N51 C46 117.0(10) . . ?
C50 N51 Cu2 127.0(7) . . ?
C46 N51 Cu2 116.0(9) . . ?
C53 C52 C57 128.0(18) . . ?
C53 C52 C43 112.3(17) . . ?
C57 C52 C43 113.8(16) . . ?
C54 C53 C52 134(2) . . ?
C53 C54 C55 133(2) . . ?
C56 C55 C54 130(2) . . ?
C58 C57 C52 127.9(19) . . ?
C57 C58 C59 126(2) . . ?
C60 C59 C58 127(3) . . ?
C66 C61 C62 128.2(17) . . ?
C66 C61 C48 113.9(16) . . ?
C62 C61 C48 115.7(15) . . ?
C63 C62 C61 137(2) . . ?
C62 C63 C64 135(2) . . ?
C65 C64 C63 132(3) . . ?
C61 C66 C67 136.3(19) . . ?
C68 C67 C66 137.3(19) . . ?
C67 C68 C69 139(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
Br1 Cu1 2.3621(14) . ?
Cu1 N1 2.011(7) . ?
Cu1 N12 2.022(7) . ?
Cu1 Br2 2.3567(13) . ?
N1 C2 1.323(11) . ?
N1 C6 1.337(10) . ?
Cu2 N40 2.017(9) . ?
Cu2 N51 2.041(9) . ?
Cu2 Br4 2.3438(17) . ?
Cu2 Br3 2.3644(18) . ?
C2 C3 1.373(13) . ?
C3 C4 1.391(13) . ?
C4 C5 1.384(13) . ?
C4 C13 1.528(14) . ?
C5 C6 1.399(12) . ?
C6 C7 1.483(12) . ?
C7 N12 1.361(10) . ?
C7 C8 1.380(11) . ?
C8 C9 1.367(12) . ?
C9 C10 1.373(13) . ?
C9 C22 1.529(13) . ?
C10 C11 1.380(13) . ?
C11 N12 1.325(11) . ?
C13 C18 1.38(2) . ?
C13 C14 1.49(2) . ?
C14 C15 1.39(2) . ?
C15 C16 1.48(2) . ?
C16 C17 1.45(3) . ?
C18 C19 1.47(2) . ?
C19 C20 1.40(2) . ?
C20 C21 1.44(2) . ?
C22 C27 1.424(18) . ?
C22 C23 1.465(17) . ?
C23 C24 1.44(2) . ?
C24 C25 1.48(3) . ?
C25 C26 1.16(3) . ?
C27 C28 1.444(18) . ?
C28 C29 1.46(2) . ?
C29 C30 1.38(2) . ?
N40 C41 1.344(14) . ?
N40 C45 1.359(12) . ?
C41 C42 1.360(15) . ?
C42 C43 1.407(16) . ?
C43 C44 1.341(16) . ?
C43 C52 1.540(18) . ?
C44 C45 1.401(14) . ?
C45 C46 1.450(14) . ?
C46 N51 1.337(11) . ?
C46 C47 1.387(14) . ?
C47 C48 1.369(15) . ?
C48 C49 1.392(15) . ?
C48 C61 1.526(18) . ?
C49 C50 1.367(15) . ?
C50 N51 1.316(13) . ?
C52 C53 1.39(2) . ?
C52 C57 1.42(2) . ?
C53 C54 1.37(2) . ?
C54 C55 1.44(2) . ?
C55 C56 1.39(2) . ?
C57 C58 1.42(2) . ?
C58 C59 1.46(3) . ?
C59 C60 1.45(3) . ?
C61 C66 1.34(2) . ?
C61 C62 1.39(2) . ?
C62 C63 1.29(2) . ?
C63 C64 1.39(2) . ?
C64 C65 1.37(3) . ?
C66 C67 1.40(2) . ?
C67 C68 1.38(2) . ?
C68 C69 1.41(2) . ?
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
N12 Cu1 N1 C2 -178.8(9) . . . . ?
Br2 Cu1 N1 C2 124.7(13) . . . . ?
Br1 Cu1 N1 C2 -7.5(9) . . . . ?
N12 Cu1 N1 C6 0.3(7) . . . . ?
Br2 Cu1 N1 C6 -56.3(17) . . . . ?
Br1 Cu1 N1 C6 171.6(7) . . . . ?
C6 N1 C2 C3 -1.8(16) . . . . ?
Cu1 N1 C2 C3 177.2(9) . . . . ?
N1 C2 C3 C4 2.8(19) . . . . ?
C2 C3 C4 C5 -0.5(18) . . . . ?
C2 C3 C4 C13 -178.1(13) . . . . ?
C3 C4 C5 C6 -2.5(18) . . . . ?
C13 C4 C5 C6 175.1(13) . . . . ?
C2 N1 C6 C5 -1.5(15) . . . . ?
Cu1 N1 C6 C5 179.4(8) . . . . ?
C2 N1 C6 C7 -179.4(9) . . . . ?
Cu1 N1 C6 C7 1.5(11) . . . . ?
C4 C5 C6 N1 3.6(17) . . . . ?
C4 C5 C6 C7 -178.6(10) . . . . ?
N1 C6 C7 N12 -3.2(12) . . . . ?
C5 C6 C7 N12 178.8(9) . . . . ?
N1 C6 C7 C8 179.3(9) . . . . ?
C5 C6 C7 C8 1.3(15) . . . . ?
N12 C7 C8 C9 1.0(15) . . . . ?
C6 C7 C8 C9 178.3(10) . . . . ?
C7 C8 C9 C10 0.5(16) . . . . ?
C7 C8 C9 C22 178.5(11) . . . . ?
C8 C9 C10 C11 -1.0(17) . . . . ?
C22 C9 C10 C11 -179.0(11) . . . . ?
C9 C10 C11 N12 0.0(18) . . . . ?
C10 C11 N12 C7 1.4(15) . . . . ?
C10 C11 N12 Cu1 178.1(8) . . . . ?
C8 C7 N12 C11 -1.9(14) . . . . ?
C6 C7 N12 C11 -179.5(9) . . . . ?
C8 C7 N12 Cu1 -179.0(7) . . . . ?
C6 C7 N12 Cu1 3.4(10) . . . . ?
N1 Cu1 N12 C11 -178.8(9) . . . . ?
Br2 Cu1 N12 C11 -6.5(9) . . . . ?
Br1 Cu1 N12 C11 121.3(12) . . . . ?
N1 Cu1 N12 C7 -2.1(6) . . . . ?
Br2 Cu1 N12 C7 170.2(6) . . . . ?
Br1 Cu1 N12 C7 -62.0(16) . . . . ?
C5 C4 C13 C18 78.6(18) . . . . ?
C3 C4 C13 C18 -103.9(17) . . . . ?
C5 C4 C13 C14 -63.6(19) . . . . ?
C3 C4 C13 C14 114.0(15) . . . . ?
C18 C13 C14 C15 -178.7(17) . . . . ?
C4 C13 C14 C15 -41(2) . . . . ?
C13 C14 C15 C16 -172.3(17) . . . . ?
C14 C15 C16 C17 -176(2) . . . . ?
C14 C13 C18 C19 176.5(16) . . . . ?
C4 C13 C18 C19 37(3) . . . . ?
C13 C18 C19 C20 175.1(19) . . . . ?
C18 C19 C20 C21 -180(2) . . . . ?
C8 C9 C22 C27 -68.0(17) . . . . ?
C10 C9 C22 C27 109.9(14) . . . . ?
C8 C9 C22 C23 75.1(15) . . . . ?
C10 C9 C22 C23 -107.0(15) . . . . ?
C27 C22 C23 C24 -178.6(15) . . . . ?
C9 C22 C23 C24 42(2) . . . . ?
C22 C23 C24 C25 173(2) . . . . ?
C23 C24 C25 C26 170(5) . . . . ?
C23 C22 C27 C28 -175.2(14) . . . . ?
C9 C22 C27 C28 -35(2) . . . . ?
C22 C27 C28 C29 -174.8(16) . . . . ?
C27 C28 C29 C30 -171(2) . . . . ?
N51 Cu2 N40 C41 -178.9(11) . . . . ?
Br4 Cu2 N40 C41 -173.9(19) . . . . ?
Br3 Cu2 N40 C41 2.0(11) . . . . ?
N51 Cu2 N40 C45 -0.6(7) . . . . ?
Br4 Cu2 N40 C45 4(3) . . . . ?
Br3 Cu2 N40 C45 -179.7(7) . . . . ?
C45 N40 C41 C42 1.2(19) . . . . ?
Cu2 N40 C41 C42 179.5(10) . . . . ?
N40 C41 C42 C43 -1(2) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C41 C42 C43 C52 -178.5(15) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C52 C43 C44 C45 179.4(14) . . . . ?
C41 N40 C45 C44 -0.3(16) . . . . ?
Cu2 N40 C45 C44 -178.7(8) . . . . ?
C41 N40 C45 C46 -179.9(11) . . . . ?
Cu2 N40 C45 C46 1.6(12) . . . . ?
C43 C44 C45 N40 -1.4(18) . . . . ?
C43 C44 C45 C46 178.3(11) . . . . ?
N40 C45 C46 N51 -2.0(13) . . . . ?
C44 C45 C46 N51 178.3(9) . . . . ?
N40 C45 C46 C47 176.8(9) . . . . ?
C44 C45 C46 C47 -2.9(17) . . . . ?
N51 C46 C47 C48 -2.2(16) . . . . ?
C45 C46 C47 C48 179.1(10) . . . . ?
C46 C47 C48 C49 1.6(17) . . . . ?
C46 C47 C48 C61 -178.8(13) . . . . ?
C47 C48 C49 C50 -0.7(19) . . . . ?
C61 C48 C49 C50 179.7(14) . . . . ?
C48 C49 C50 N51 0(2) . . . . ?
C49 C50 N51 C46 -0.7(17) . . . . ?
C49 C50 N51 Cu2 178.2(9) . . . . ?
C47 C46 N51 C50 1.7(15) . . . . ?
C45 C46 N51 C50 -179.5(10) . . . . ?
C47 C46 N51 Cu2 -177.4(8) . . . . ?
C45 C46 N51 Cu2 1.5(11) . . . . ?
N40 Cu2 N51 C50 -179.4(10) . . . . ?
Br4 Cu2 N51 C50 1.1(9) . . . . ?
Br3 Cu2 N51 C50 -170.9(16) . . . . ?
N40 Cu2 N51 C46 -0.5(7) . . . . ?
Br4 Cu2 N51 C46 180.0(7) . . . . ?
Br3 Cu2 N51 C46 8(3) . . . . ?
C44 C43 C52 C53 104(2) . . . . ?
C42 C43 C52 C53 -79(2) . . . . ?
C44 C43 C52 C57 -101(2) . . . . ?
C42 C43 C52 C57 77(2) . . . . ?
C57 C52 C53 C54 178(3) . . . . ?
C43 C52 C53 C54 -31(4) . . . . ?
C52 C53 C54 C55 177(3) . . . . ?
C53 C54 C55 C56 176(3) . . . . ?
C53 C52 C57 C58 -170(2) . . . . ?
C43 C52 C57 C58 40(3) . . . . ?
C52 C57 C58 C59 -170(2) . . . . ?
C57 C58 C59 C60 -178(3) . . . . ?
C47 C48 C61 C66 -78(2) . . . . ?
C49 C48 C61 C66 102.1(19) . . . . ?
C47 C48 C61 C62 86.9(19) . . . . ?
C49 C48 C61 C62 -94(2) . . . . ?
C66 C61 C62 C63 180(3) . . . . ?
C48 C61 C62 C63 18(4) . . . . ?
C61 C62 C63 C64 174(3) . . . . ?
C62 C63 C64 C65 166(4) . . . . ?
C62 C61 C66 C67 179(2) . . . . ?
C48 C61 C66 C67 -19(4) . . . . ?
C61 C66 C67 C68 -172(3) . . . . ?
C66 C67 C68 C69 -178(3) . . . . ?
