#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:20:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000868.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_7000868
loop_
_publ_author_name
'Ehrhart, Jérôme'
'Planeix, Jean-Marc'
'Kyritsakas-Gruber, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Synthesis and structural studies of metallamacrotricycles based on a
 metacyclophane in 1,3-alternate conformation bearing four imidazolyl
 units
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2552
_journal_page_last               2557
_journal_paper_doi               10.1039/b816053h
_journal_year                    2009
_chemical_formula_moiety         '4(C56 H64 Br4 Cu2 N8), 11(C2 H4 Cl2)'
_chemical_formula_sum            'C246 H300 Br16 Cl22 Cu8 N32'
_chemical_formula_weight         6271.96
_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                 102.1210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   23.0787(6)
_cell_length_b                   20.2256(5)
_cell_length_c                   15.4533(3)
_cell_measurement_reflns_used    7719
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.21
_cell_volume                     7052.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52348
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    3.119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3166
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         15745
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1689P)²+20.1581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.3014
_reflns_number_gt                8982
_reflns_number_total             15745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816053h.txt
_cod_data_source_block           4-CuBr2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000868
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 0.51323(4) 0.25892(5) 0.43851(6) 0.0313(3) Uani 1 1 d . . .
Br1 Br 0.60676(4) 0.29986(5) 0.51393(6) 0.0467(3) Uani 1 1 d . . .
Br2 Br 0.43469(4) 0.33281(4) 0.37816(6) 0.0406(2) Uani 1 1 d . . .
Cu2 Cu 0.93989(6) -0.15163(6) 0.88243(7) 0.0473(3) Uani 1 1 d . . .
Br3 Br 0.85352(5) -0.12182(5) 0.93609(7) 0.0517(3) Uani 1 1 d . . .
Br4 Br 1.01668(6) -0.21212(6) 0.97408(8) 0.0775(4) Uani 1 1 d . . .
C1 C 0.7704(3) 0.1037(4) 0.4420(5) 0.0273(16) Uani 1 1 d . . .
C2 C 0.7324(4) 0.1391(4) 0.3739(5) 0.0304(17) Uani 1 1 d . . .
C3 C 0.6908(3) 0.1039(4) 0.3120(5) 0.0282(16) Uani 1 1 d . . .
C4 C 0.6860(3) 0.0356(4) 0.3161(5) 0.0259(16) Uani 1 1 d . . .
C5 C 0.7258(3) 0.0002(4) 0.3815(5) 0.0268(16) Uani 1 1 d . . .
C6 C 0.7687(3) 0.0348(4) 0.4418(5) 0.0278(16) Uani 1 1 d . . .
C7 C 0.7372(4) 0.2134(4) 0.3700(6) 0.042(2) Uani 1 1 d . . .
H7A H 0.7151 0.2334 0.4108 0.063 Uiso 1 1 calc R . .
H7B H 0.7208 0.2286 0.3096 0.063 Uiso 1 1 calc R . .
H7C H 0.7790 0.2263 0.3870 0.063 Uiso 1 1 calc R . .
C8 C 0.6503(4) 0.1410(4) 0.2372(5) 0.0318(18) Uani 1 1 d . . .
H8A H 0.6715 0.1802 0.2211 0.038 Uiso 1 1 calc R . .
H8B H 0.6406 0.1120 0.1845 0.038 Uiso 1 1 calc R . .
N1 N 0.5948(3) 0.1626(3) 0.2618(4) 0.0227(13) Uani 1 1 d . . .
C9 C 0.5897(3) 0.1839(3) 0.3417(5) 0.0241(15) Uani 1 1 d . . .
H9 H 0.6208 0.1828 0.3929 0.029 Uiso 1 1 calc R . .
N2 N 0.5357(3) 0.2066(3) 0.3403(4) 0.0231(13) Uani 1 1 d . . .
C10 C 0.5054(3) 0.1988(4) 0.2544(5) 0.0270(16) Uani 1 1 d . . .
H10 H 0.4650 0.2103 0.2329 0.032 Uiso 1 1 calc R . .
C11 C 0.5411(3) 0.1725(4) 0.2051(5) 0.0281(16) Uani 1 1 d . . .
H11 H 0.5313 0.1627 0.1436 0.034 Uiso 1 1 calc R . .
C12 C 0.6382(4) 0.0000(4) 0.2496(5) 0.0343(18) Uani 1 1 d . . .
H12A H 0.6039 0.0292 0.2318 0.051 Uiso 1 1 calc R . .
H12B H 0.6261 -0.0401 0.2768 0.051 Uiso 1 1 calc R . .
H12C H 0.6538 -0.0121 0.1975 0.051 Uiso 1 1 calc R . .
C13 C 0.8159(3) -0.0030(4) 0.5058(5) 0.0327(18) Uani 1 1 d . . .
H13A H 0.8523 0.0233 0.5195 0.049 Uiso 1 1 calc R . .
H13B H 0.8238 -0.0450 0.4790 0.049 Uiso 1 1 calc R . .
H13C H 0.8020 -0.0117 0.5605 0.049 Uiso 1 1 calc R . .
C14 C 0.7257(4) -0.0756(4) 0.3832(5) 0.0292(17) Uani 1 1 d . . .
H14A H 0.7621 -0.0907 0.3648 0.035 Uiso 1 1 calc R . .
H14B H 0.6917 -0.0906 0.3371 0.035 Uiso 1 1 calc R . .
C15 C 0.7224(3) -0.1121(3) 0.4691(5) 0.0262(16) Uani 1 1 d . . .
C16 C 0.7600(4) -0.1657(4) 0.4933(5) 0.0298(17) Uani 1 1 d . . .
C17 C 0.7549(4) -0.2033(3) 0.5690(5) 0.0291(17) Uani 1 1 d . . .
C18 C 0.7162(3) -0.1845(4) 0.6212(5) 0.0270(16) Uani 1 1 d . . .
C19 C 0.6791(3) -0.1286(3) 0.5974(5) 0.0244(15) Uani 1 1 d . . .
C20 C 0.6815(3) -0.0945(3) 0.5185(5) 0.0224(15) Uani 1 1 d . . .
C21 C 0.8052(5) -0.1870(5) 0.4398(6) 0.051(3) Uani 1 1 d . . .
H21A H 0.7868 -0.2187 0.3941 0.076 Uiso 1 1 calc R . .
H21B H 0.8390 -0.2080 0.4791 0.076 Uiso 1 1 calc R . .
H21C H 0.8188 -0.1483 0.4116 0.076 Uiso 1 1 calc R . .
C22 C 0.7945(4) -0.2638(4) 0.5940(5) 0.037(2) Uani 1 1 d . . .
H22A H 0.7724 -0.2980 0.6198 0.045 Uiso 1 1 calc R . .
H22B H 0.8048 -0.2825 0.5399 0.045 Uiso 1 1 calc R . .
N3 N 0.8490(4) -0.2472(4) 0.6578(6) 0.0635(13) Uani 1 1 d . . .
C23 C 0.8572(5) -0.2045(5) 0.7244(7) 0.0635(13) Uani 1 1 d . . .
H23 H 0.8269 -0.1759 0.7356 0.076 Uiso 1 1 calc R . .
N4 N 0.9100(4) -0.2056(4) 0.7724(6) 0.0635(13) Uani 1 1 d . . .
C24 C 0.9424(5) -0.2447(5) 0.7281(7) 0.0635(13) Uani 1 1 d . . .
H24 H 0.9838 -0.2528 0.7453 0.076 Uiso 1 1 calc R . .
C25 C 0.9057(5) -0.2701(5) 0.6555(7) 0.0635(13) Uani 1 1 d . . .
H25 H 0.9164 -0.2979 0.6119 0.076 Uiso 1 1 calc R . .
C26 C 0.7101(4) -0.2235(4) 0.7029(6) 0.0351(19) Uani 1 1 d . . .
H26A H 0.7389 -0.2598 0.7122 0.053 Uiso 1 1 calc R . .
H26B H 0.6699 -0.2417 0.6943 0.053 Uiso 1 1 calc R . .
H26C H 0.7175 -0.1943 0.7546 0.053 Uiso 1 1 calc R . .
C27 C 0.6363(4) -0.0407(4) 0.4876(5) 0.0279(16) Uani 1 1 d . . .
H27A H 0.6520 0.0018 0.5127 0.042 Uiso 1 1 calc R . .
H27B H 0.5996 -0.0510 0.5071 0.042 Uiso 1 1 calc R . .
H27C H 0.6282 -0.0381 0.4228 0.042 Uiso 1 1 calc R . .
C28 C 0.6359(3) -0.1092(3) 0.6552(5) 0.0253(15) Uani 1 1 d . . .
H28A H 0.6471 -0.1343 0.7113 0.030 Uiso 1 1 calc R . .
H28B H 0.5961 -0.1250 0.6253 0.030 Uiso 1 1 calc R . .
C29 C 0.6298(3) -0.0365(3) 0.6793(4) 0.0203(14) Uani 1 1 d . . .
C30 C 0.5737(3) -0.0075(3) 0.6693(4) 0.0207(14) Uani 1 1 d . . .
C31 C 0.5688(3) 0.0560(3) 0.7035(4) 0.0210(14) Uani 1 1 d . . .
C32 C 0.6198(3) 0.0932(3) 0.7383(4) 0.0238(15) Uani 1 1 d . . .
C33 C 0.6760(3) 0.0657(3) 0.7439(4) 0.0228(15) Uani 1 1 d . . .
C34 C 0.6808(3) 0.0001(3) 0.7185(4) 0.0209(14) Uani 1 1 d . . .
C35 C 0.5179(3) -0.0441(4) 0.6271(5) 0.0298(17) Uani 1 1 d . . .
H35A H 0.4990 -0.0618 0.6734 0.045 Uiso 1 1 calc R . .
H35B H 0.5278 -0.0805 0.5910 0.045 Uiso 1 1 calc R . .
H35C H 0.4905 -0.0136 0.5895 0.045 Uiso 1 1 calc R . .
C36 C 0.5090(3) 0.0839(4) 0.7069(5) 0.0256(15) Uani 1 1 d . . .
H36A H 0.4800 0.0472 0.7005 0.031 Uiso 1 1 calc R . .
H36B H 0.5111 0.1042 0.7657 0.031 Uiso 1 1 calc R . .
N5 N 0.4873(2) 0.1339(3) 0.6380(4) 0.0206(12) Uani 1 1 d . . .
C37 C 0.5156(3) 0.1560(4) 0.5767(5) 0.0251(15) Uani 1 1 d . . .
H37 H 0.5535 0.1411 0.5703 0.030 Uiso 1 1 calc R . .
N6 N 0.4839(3) 0.2016(3) 0.5260(4) 0.0257(13) Uani 1 1 d . . .
C38 C 0.4325(3) 0.2081(4) 0.5572(5) 0.0266(16) Uani 1 1 d . . .
H38 H 0.4007 0.2371 0.5335 0.032 Uiso 1 1 calc R . .
C39 C 0.4341(3) 0.1668(4) 0.6269(5) 0.0241(15) Uani 1 1 d . . .
H39 H 0.4046 0.1617 0.6609 0.029 Uiso 1 1 calc R . .
C40 C 0.6134(4) 0.1632(4) 0.7723(6) 0.0342(18) Uani 1 1 d . . .
H40A H 0.6366 0.1672 0.8329 0.051 Uiso 1 1 calc R . .
H40B H 0.5716 0.1721 0.7716 0.051 Uiso 1 1 calc R . .
H40C H 0.6279 0.1951 0.7341 0.051 Uiso 1 1 calc R . .
C41 C 0.7411(3) -0.0334(4) 0.7367(5) 0.0312(17) Uani 1 1 d . . .
H41A H 0.7592 -0.0284 0.6851 0.047 Uiso 1 1 calc R . .
H41B H 0.7363 -0.0805 0.7484 0.047 Uiso 1 1 calc R . .
H41C H 0.7666 -0.0129 0.7884 0.047 Uiso 1 1 calc R . .
C42 C 0.7302(4) 0.1055(4) 0.7856(5) 0.0317(17) Uani 1 1 d . . .
H42A H 0.7452 0.0872 0.8455 0.038 Uiso 1 1 calc R . .
H42B H 0.7166 0.1511 0.7936 0.038 Uiso 1 1 calc R . .
C43 C 0.7827(3) 0.1108(3) 0.7411(5) 0.0254(15) Uani 1 1 d . . .
C44 C 0.8406(4) 0.1057(4) 0.7932(5) 0.0335(18) Uani 1 1 d . . .
C45 C 0.8885(3) 0.1101(4) 0.7512(5) 0.0307(17) Uani 1 1 d . . .
C46 C 0.8812(3) 0.1169(4) 0.6587(6) 0.0323(18) Uani 1 1 d . . .
C47 C 0.8236(3) 0.1259(4) 0.6084(5) 0.0282(16) Uani 1 1 d . . .
C48 C 0.7751(3) 0.1249(3) 0.6487(5) 0.0261(16) Uani 1 1 d . . .
C49 C 0.8491(4) 0.0976(5) 0.8911(5) 0.041(2) Uani 1 1 d . . .
H49A H 0.8296 0.1341 0.9154 0.062 Uiso 1 1 calc R . .
H49B H 0.8915 0.0978 0.9178 0.062 Uiso 1 1 calc R . .
H49C H 0.8316 0.0556 0.9042 0.062 Uiso 1 1 calc R . .
C50 C 0.9507(4) 0.1109(4) 0.8073(6) 0.041(2) Uani 1 1 d . . .
H50A H 0.9779 0.1309 0.7728 0.050 Uiso 1 1 calc R . .
H50B H 0.9514 0.1390 0.8600 0.050 Uiso 1 1 calc R . .
N7 N 0.9726(3) 0.0434(3) 0.8368(5) 0.0326(15) Uani 1 1 d . . .
C51 C 0.9419(4) -0.0131(4) 0.8253(6) 0.038(2) Uani 1 1 d . . .
H51 H 0.9018 -0.0163 0.7943 0.046 Uiso 1 1 calc R . .
N8 N 0.9736(3) -0.0637(3) 0.8618(5) 0.0374(16) Uani 1 1 d . . .
C52 C 1.0276(4) -0.0364(5) 0.9000(6) 0.045(2) Uani 1 1 d . . .
H52 H 1.0605 -0.0606 0.9319 0.054 Uiso 1 1 calc R . .
C53 C 1.0274(4) 0.0287(5) 0.8859(6) 0.042(2) Uani 1 1 d . . .
H53 H 1.0590 0.0587 0.9060 0.050 Uiso 1 1 calc R . .
C54 C 0.9341(4) 0.1158(5) 0.6159(6) 0.041(2) Uani 1 1 d . . .
H54A H 0.9232 0.0944 0.5578 0.061 Uiso 1 1 calc R . .
H54B H 0.9664 0.0911 0.6534 0.061 Uiso 1 1 calc R . .
H54C H 0.9471 0.1612 0.6086 0.061 Uiso 1 1 calc R . .
C55 C 0.7138(3) 0.1434(4) 0.5964(5) 0.0319(17) Uani 1 1 d . . .
H55A H 0.7177 0.1729 0.5477 0.048 Uiso 1 1 calc R . .
H55B H 0.6917 0.1658 0.6355 0.048 Uiso 1 1 calc R . .
H55C H 0.6926 0.1033 0.5724 0.048 Uiso 1 1 calc R . .
C56 C 0.8148(4) 0.1432(4) 0.5103(5) 0.0342(18) Uani 1 1 d . . .
H56A H 0.8538 0.1397 0.4938 0.041 Uiso 1 1 calc R . .
H56B H 0.8028 0.1903 0.5037 0.041 Uiso 1 1 calc R . .
C57 C 0.8466(9) 0.2129(11) 0.2307(11) 0.070 Uani 0.50 1 d PD . .
H57A H 0.8142 0.1879 0.2487 0.084 Uiso 0.50 1 calc PR . .
H57B H 0.8322 0.2590 0.2214 0.084 Uiso 0.50 1 calc PR . .
C58 C 0.8471(8) 0.1906(12) 0.1489(11) 0.070 Uani 0.50 1 d PD . .
H58A H 0.8704 0.1491 0.1534 0.084 Uiso 0.50 1 calc PR . .
H58B H 0.8667 0.2236 0.1175 0.084 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.9005(3) 0.2166(3) 0.3240(5) 0.0798(19) Uani 0.50 1 d PD . .
Cl2 Cl 0.7751(3) 0.1756(3) 0.0872(4) 0.0755(18) Uani 0.50 1 d PD . .
C59 C 0.3100(7) 0.4567(9) 0.5598(11) 0.104(5) Uani 1 1 d . . .
H59A H 0.3375 0.4585 0.6182 0.125 Uiso 1 1 calc R . .
H59B H 0.2691 0.4508 0.5688 0.125 Uiso 1 1 calc R . .
C60 C 0.3250(7) 0.4075(8) 0.5094(11) 0.103(6) Uani 1 1 d . . .
H60A H 0.3655 0.4140 0.4987 0.124 Uiso 1 1 calc R . .
H60B H 0.2966 0.4043 0.4519 0.124 Uiso 1 1 calc R . .
Cl3 Cl 0.3160(3) 0.5340(2) 0.4933(3) 0.1189(17) Uani 1 1 d . . .
Cl4 Cl 0.32124(14) 0.33277(14) 0.5797(2) 0.0665(8) Uani 1 1 d . . .
C61 C 0.5245(5) 0.0144(7) 0.9949(15) 0.135(8) Uani 1 1 d D . .
H61A H 0.5589 0.0022 1.0421 0.162 Uiso 1 1 calc R . .
H61B H 0.5206 0.0631 0.9909 0.162 Uiso 1 1 calc R . .
Cl5 Cl 0.52816(14) -0.02599(14) 0.88103(16) 0.0588(7) Uani 1 1 d . . .
C62 C 0.8550(12) 1.0115(11) 0.2668(18) 0.090(8) Uiso 0.50 1 d PD . .
H62A H 0.8426 1.0378 0.3138 0.108 Uiso 0.50 1 calc PR . .
H62B H 0.8824 1.0391 0.2407 0.108 Uiso 0.50 1 calc PR . .
C63 C 0.8068(12) 0.9971(17) 0.2034(14) 0.100(10) Uiso 0.50 1 d PD . .
H63A H 0.7820 1.0374 0.1917 0.120 Uiso 0.50 1 calc PR . .
H63B H 0.7833 0.9632 0.2271 0.120 Uiso 0.50 1 calc PR . .
Cl6 Cl 0.8918(5) 0.9427(8) 0.3131(8) 0.159(5) Uani 0.50 1 d PD . .
Cl7 Cl 0.8199(4) 0.9691(6) 0.1049(7) 0.133(4) Uani 0.50 1 d PD . .
Cl8 Cl 1.0667(6) 0.9454(6) 0.6149(8) 0.070 Uani 0.25 1 d PD . .
C64 C 0.9944(10) 0.933(2) 0.623(2) 0.070 Uani 0.25 1 d PD . .
H64A H 0.9977 0.9151 0.6836 0.084 Uiso 0.25 1 calc PR . .
H64B H 0.9788 0.9788 0.6260 0.084 Uiso 0.25 1 calc PR . .
C65 C 0.9509(11) 0.902(2) 0.576(2) 0.070 Uani 0.25 1 d PD . .
H65A H 0.9180 0.9339 0.5638 0.084 Uiso 0.25 1 calc PR . .
H65B H 0.9395 0.8687 0.6173 0.084 Uiso 0.25 1 calc PR . .
Cl9 Cl 0.9471(6) 0.8589(6) 0.4770(8) 0.070 Uani 0.25 1 d PD . .
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'
Cl Cl 0.1484 0.1585 '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'
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
N6 Cu1 N2 112.5(2) . . ?
N6 Cu1 Br1 105.74(18) . . ?
N2 Cu1 Br1 101.70(18) . . ?
N6 Cu1 Br2 106.86(18) . . ?
N2 Cu1 Br2 109.32(17) . . ?
Br1 Cu1 Br2 120.75(5) . . ?
N8 Cu2 N4 115.1(4) . . ?
N8 Cu2 Br4 106.8(2) . . ?
N4 Cu2 Br4 107.8(2) . . ?
N8 Cu2 Br3 102.2(2) . . ?
N4 Cu2 Br3 105.4(3) . . ?
Br4 Cu2 Br3 119.82(7) . . ?
C6 C1 C2 119.5(7) . . ?
C6 C1 C56 122.5(7) . . ?
C2 C1 C56 117.9(7) . . ?
C3 C2 C1 118.6(7) . . ?
C3 C2 C7 121.8(7) . . ?
C1 C2 C7 119.6(8) . . ?
C4 C3 C2 121.7(7) . . ?
C4 C3 C8 118.9(7) . . ?
C2 C3 C8 119.4(7) . . ?
C3 C4 C5 119.5(7) . . ?
C3 C4 C12 119.6(7) . . ?
C5 C4 C12 120.9(7) . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 C14 119.5(6) . . ?
C4 C5 C14 121.1(7) . . ?
C1 C6 C5 121.1(7) . . ?
C1 C6 C13 119.2(7) . . ?
C5 C6 C13 119.7(7) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C3 112.2(6) . . ?
N1 C8 H8A 109.2 . . ?
C3 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C3 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 N1 C11 107.6(6) . . ?
C9 N1 C8 125.6(6) . . ?
C11 N1 C8 126.4(6) . . ?
N2 C9 N1 111.2(6) . . ?
N2 C9 H9 124.4 . . ?
N1 C9 H9 124.4 . . ?
C9 N2 C10 105.2(6) . . ?
C9 N2 Cu1 124.2(5) . . ?
C10 N2 Cu1 129.3(5) . . ?
C11 C10 N2 110.2(7) . . ?
C11 C10 H10 124.9 . . ?
N2 C10 H10 124.9 . . ?
C10 C11 N1 105.9(6) . . ?
C10 C11 H11 127.0 . . ?
N1 C11 H11 127.0 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 C15 119.8(6) . . ?
C5 C14 H14A 107.4 . . ?
C15 C14 H14A 107.4 . . ?
C5 C14 H14B 107.4 . . ?
C15 C14 H14B 107.4 . . ?
H14A C14 H14B 106.9 . . ?
C20 C15 C16 120.9(7) . . ?
C20 C15 C14 121.2(6) . . ?
C16 C15 C14 117.8(7) . . ?
C15 C16 C17 118.9(7) . . ?
C15 C16 C21 122.4(7) . . ?
C17 C16 C21 118.7(7) . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 C22 120.0(7) . . ?
C16 C17 C22 119.2(7) . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 C26 121.8(7) . . ?
C19 C18 C26 118.3(7) . . ?
C20 C19 C18 118.9(7) . . ?
C20 C19 C28 122.0(6) . . ?
C18 C19 C28 119.0(7) . . ?
C15 C20 C19 120.4(6) . . ?
C15 C20 C27 121.2(6) . . ?
C19 C20 C27 118.3(6) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C17 111.6(7) . . ?
N3 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
N3 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 N3 C25 104.8(9) . . ?
C23 N3 C22 129.3(8) . . ?
C25 N3 C22 125.7(8) . . ?
N4 C23 N3 113.5(9) . . ?
N4 C23 H23 123.2 . . ?
N3 C23 H23 123.2 . . ?
C23 N4 C24 105.8(8) . . ?
C23 N4 Cu2 126.3(7) . . ?
C24 N4 Cu2 127.5(7) . . ?
C25 C24 N4 108.7(10) . . ?
C25 C24 H24 125.6 . . ?
N4 C24 H24 125.6 . . ?
C24 C25 N3 106.2(9) . . ?
C24 C25 H25 126.9 . . ?
N3 C25 H25 126.9 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C28 C29 119.6(6) . . ?
C19 C28 H28A 107.4 . . ?
C29 C28 H28A 107.4 . . ?
C19 C28 H28B 107.4 . . ?
C29 C28 H28B 107.4 . . ?
H28A C28 H28B 107.0 . . ?
C30 C29 C34 119.7(6) . . ?
C30 C29 C28 120.3(6) . . ?
C34 C29 C28 119.8(6) . . ?
C29 C30 C31 119.1(6) . . ?
C29 C30 C35 121.9(6) . . ?
C31 C30 C35 118.9(6) . . ?
C30 C31 C32 120.6(6) . . ?
C30 C31 C36 120.3(6) . . ?
C32 C31 C36 119.1(6) . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 C40 120.2(7) . . ?
C31 C32 C40 119.7(7) . . ?
C34 C33 C32 119.2(7) . . ?
C34 C33 C42 121.3(7) . . ?
C32 C33 C42 119.2(6) . . ?
C33 C34 C29 120.7(6) . . ?
C33 C34 C41 119.6(6) . . ?
C29 C34 C41 119.6(6) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C31 114.0(6) . . ?
N5 C36 H36A 108.7 . . ?
C31 C36 H36A 108.7 . . ?
N5 C36 H36B 108.7 . . ?
C31 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C37 N5 C39 107.7(6) . . ?
C37 N5 C36 126.8(6) . . ?
C39 N5 C36 125.5(6) . . ?
N6 C37 N5 111.3(6) . . ?
N6 C37 H37 124.3 . . ?
N5 C37 H37 124.3 . . ?
C37 N6 C38 105.5(6) . . ?
C37 N6 Cu1 125.4(5) . . ?
C38 N6 Cu1 128.2(5) . . ?
C39 C38 N6 109.7(6) . . ?
C39 C38 H38 125.2 . . ?
N6 C38 H38 125.2 . . ?
C38 C39 N5 105.8(6) . . ?
C38 C39 H39 127.1 . . ?
N5 C39 H39 127.1 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C42 C43 120.8(6) . . ?
C33 C42 H42A 107.1 . . ?
C43 C42 H42A 107.1 . . ?
C33 C42 H42B 107.1 . . ?
C43 C42 H42B 107.1 . . ?
H42A C42 H42B 106.8 . . ?
C44 C43 C48 119.1(7) . . ?
C44 C43 C42 119.1(7) . . ?
C48 C43 C42 121.7(7) . . ?
C45 C44 C43 118.5(7) . . ?
C45 C44 C49 122.0(7) . . ?
C43 C44 C49 119.5(8) . . ?
C44 C45 C46 122.5(7) . . ?
C44 C45 C50 118.9(7) . . ?
C46 C45 C50 118.6(7) . . ?
C47 C46 C45 118.3(7) . . ?
C47 C46 C54 121.3(8) . . ?
C45 C46 C54 120.5(7) . . ?
C48 C47 C46 120.5(7) . . ?
C48 C47 C56 119.6(7) . . ?
C46 C47 C56 119.6(7) . . ?
C47 C48 C43 120.6(7) . . ?
C47 C48 C55 120.3(7) . . ?
C43 C48 C55 118.9(7) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 C45 112.5(7) . . ?
N7 C50 H50A 109.1 . . ?
C45 C50 H50A 109.1 . . ?
N7 C50 H50B 109.1 . . ?
C45 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C51 N7 C53 106.9(7) . . ?
C51 N7 C50 127.3(7) . . ?
C53 N7 C50 125.7(7) . . ?
N8 C51 N7 112.1(8) . . ?
N8 C51 H51 123.9 . . ?
N7 C51 H51 123.9 . . ?
C51 N8 C52 104.1(7) . . ?
C51 N8 Cu2 124.3(6) . . ?
C52 N8 Cu2 129.6(6) . . ?
C53 C52 N8 110.7(8) . . ?
C53 C52 H52 124.6 . . ?
N8 C52 H52 124.6 . . ?
C52 C53 N7 106.1(8) . . ?
C52 C53 H53 127.0 . . ?
N7 C53 H53 127.0 . . ?
C46 C54 H54A 109.5 . . ?
C46 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C46 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C56 C1 119.6(6) . . ?
C47 C56 H56A 107.4 . . ?
C1 C56 H56A 107.4 . . ?
C47 C56 H56B 107.4 . . ?
C1 C56 H56B 107.4 . . ?
H56A C56 H56B 106.9 . . ?
C58 C57 Cl1 131.7(16) . . ?
C58 C57 H57A 104.3 . . ?
Cl1 C57 H57A 104.3 . . ?
C58 C57 H57B 104.3 . . ?
Cl1 C57 H57B 104.3 . . ?
H57A C57 H57B 105.6 . . ?
C57 C58 Cl2 112.0(14) . . ?
C57 C58 H58A 109.2 . . ?
Cl2 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
Cl2 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 Cl3 103.7(12) . . ?
C60 C59 H59A 111.0 . . ?
Cl3 C59 H59A 111.0 . . ?
C60 C59 H59B 111.0 . . ?
Cl3 C59 H59B 111.0 . . ?
H59A C59 H59B 109.0 . . ?
C59 C60 Cl4 102.2(12) . . ?
C59 C60 H60A 111.3 . . ?
Cl4 C60 H60A 111.3 . . ?
C59 C60 H60B 111.3 . . ?
Cl4 C60 H60B 111.3 . . ?
H60A C60 H60B 109.2 . . ?
C61 C61 Cl5 97(2) 3_657 . ?
C61 C61 H61A 112.3 3_657 . ?
Cl5 C61 H61A 112.3 . . ?
C61 C61 H61B 112.3 3_657 . ?
Cl5 C61 H61B 112.3 . . ?
H61A C61 H61B 109.9 . . ?
C63 C62 Cl6 113(2) . . ?
C63 C62 H62A 109.0 . . ?
Cl6 C62 H62A 109.0 . . ?
C63 C62 H62B 109.0 . . ?
Cl6 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 Cl7 116(2) . . ?
C62 C63 H63A 108.2 . . ?
Cl7 C63 H63A 108.2 . . ?
C62 C63 H63B 108.2 . . ?
Cl7 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
Cl8 C64 H64A 103.9 . . ?
Cl8 C64 H64B 103.9 . . ?
C64 C65 Cl9 129.4(18) . . ?
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 N6 2.003(6) . ?
Cu1 N2 2.005(6) . ?
Cu1 Br1 2.3763(13) . ?
Cu1 Br2 2.3831(13) . ?
Cu2 N8 1.993(7) . ?
Cu2 N4 2.015(8) . ?
Cu2 Br4 2.3641(16) . ?
Cu2 Br3 2.3915(17) . ?
C1 C6 1.394(10) . ?
C1 C2 1.416(10) . ?
C1 C56 1.533(11) . ?
C2 C3 1.399(11) . ?
C2 C7 1.508(11) . ?
C3 C4 1.387(11) . ?
C3 C8 1.524(10) . ?
C4 C5 1.409(10) . ?
C4 C12 1.523(11) . ?
C5 C6 1.397(11) . ?
C5 C14 1.533(10) . ?
C6 C13 1.514(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.477(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C9 1.335(9) . ?
N1 C11 1.373(9) . ?
C9 N2 1.326(9) . ?
C9 H9 0.9500 . ?
N2 C10 1.374(9) . ?
C10 C11 1.344(11) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.535(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.380(10) . ?
C15 C16 1.390(10) . ?
C16 C17 1.421(11) . ?
C16 C21 1.522(12) . ?
C17 C18 1.377(11) . ?
C17 C22 1.528(10) . ?
C18 C19 1.419(10) . ?
C18 C26 1.520(11) . ?
C19 C20 1.412(10) . ?
C19 C28 1.524(10) . ?
C20 C27 1.512(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.467(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N3 C23 1.327(12) . ?
N3 C25 1.394(13) . ?
C23 N4 1.287(13) . ?
C23 H23 0.9500 . ?
N4 C24 1.368(13) . ?
C24 C25 1.357(14) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.531(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.400(10) . ?
C29 C34 1.414(10) . ?
C30 C31 1.402(9) . ?
C30 C35 1.509(10) . ?
C31 C32 1.406(10) . ?
C31 C36 1.501(10) . ?
C32 C33 1.398(10) . ?
C32 C40 1.526(10) . ?
C33 C34 1.396(9) . ?
C33 C42 1.512(10) . ?
C34 C41 1.520(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N5 1.477(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N5 C37 1.334(9) . ?
N5 C39 1.377(9) . ?
C37 N6 1.326(9) . ?
C37 H37 0.9500 . ?
N6 C38 1.378(10) . ?
C38 C39 1.357(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.517(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.412(11) . ?
C43 C48 1.430(10) . ?
C44 C45 1.398(12) . ?
C44 C49 1.493(12) . ?
C45 C46 1.410(12) . ?
C45 C50 1.513(11) . ?
C46 C47 1.402(11) . ?
C46 C54 1.508(12) . ?
C47 C48 1.391(11) . ?
C47 C56 1.528(11) . ?
C48 C55 1.521(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N7 1.493(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
N7 C51 1.337(10) . ?
N7 C53 1.364(10) . ?
C51 N8 1.314(11) . ?
C51 H51 0.9500 . ?
N8 C52 1.378(12) . ?
C52 C53 1.334(13) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.346(16) . ?
C57 Cl1 1.696(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 Cl2 1.760(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.354(19) . ?
C59 Cl3 1.892(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 Cl4 1.874(19) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C61 1.311(17) 3_657 ?
C61 Cl5 1.96(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.352(18) . ?
C62 Cl6 1.708(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 Cl7 1.710(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
Cl8 C64 1.717(18) . ?
C64 C65 1.282(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 Cl9 1.749(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
