#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:08:17 +0100 (vie 25 de mar de 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001792.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_7001792
loop_
_publ_author_name
'Ehrhart, Jérôme'
'Planeix, Jean-Marc'
'Kyritsakas-Gruber, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: generation and structural studies on 1- and 2D
 coordination networks based on a meta-cyclophane in 1,3-alternate
 conformation bearing four pyrazolyl units and cobalt, zinc and copper
 cations
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              6309
_journal_page_last               6314
_journal_paper_doi               10.1039/b903674a
_journal_year                    2009
_chemical_formula_moiety         'C56 H64 Br4 Cu2 N8'
_chemical_formula_sum            'C56 H64 Br4 Cu2 N8'
_chemical_formula_weight         1295.87
_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                 97.717(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.815(2)
_cell_length_b                   14.8140(17)
_cell_length_c                   22.496(3)
_cell_measurement_reflns_used    3917
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.38
_cell_volume                     7204.1(14)
_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 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.1770
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            51944
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needdle
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         2.597
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.00035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         15895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.2414
_refine_ls_R_factor_gt           0.1509
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1267P)²+260.6856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3734
_refine_ls_wR_factor_ref         0.4162
_reflns_number_gt                4732
_reflns_number_total             15895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903674a.txt
_cod_data_source_block           e935a
_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               7001792
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 -0.03629(12) 0.6719(2) 0.52872(13) 0.0602(9) Uani 1 1 d . . .
Br1 Br 0.04250(10) 0.68189(19) 0.46564(12) 0.0607(7) Uani 1 1 d . . .
Br2 Br -0.09667(11) 0.7766(2) 0.57518(12) 0.0664(8) Uani 1 1 d . . .
Cu2 Cu 0.61520(14) 0.9403(2) 0.88048(15) 0.0709(10) Uani 1 1 d . . .
Br3 Br 0.6685(2) 1.0654(2) 0.85086(16) 0.1209(16) Uani 1 1 d . . .
Br4 Br 0.58043(14) 0.8051(2) 0.91725(13) 0.0773(9) Uani 1 1 d . . .
C1 C 0.3580(5) 1.0323(7) 0.6865(6) 0.046(2) Uani 1 1 d G . .
C2 C 0.4159(5) 1.0262(7) 0.7207(6) 0.046(2) Uani 1 1 d G . .
C3 C 0.4356(4) 0.9447(9) 0.7474(6) 0.046(2) Uani 1 1 d G . .
C4 C 0.3973(5) 0.8694(7) 0.7400(6) 0.046(2) Uani 1 1 d G . .
C5 C 0.3394(5) 0.8755(7) 0.7059(6) 0.046(2) Uani 1 1 d G . .
C6 C 0.3198(4) 0.9570(9) 0.6791(6) 0.046(2) Uani 1 1 d G . .
C7 C 0.4622(10) 1.1047(16) 0.7234(11) 0.061(7) Uani 1 1 d . . .
H7A H 0.4584 1.1421 0.7587 0.092 Uiso 1 1 calc R . .
H7B H 0.4534 1.1415 0.6870 0.092 Uiso 1 1 calc R . .
H7C H 0.5044 1.0807 0.7262 0.092 Uiso 1 1 calc R . .
C8 C 0.4952(8) 0.9395(16) 0.7906(8) 0.044(5) Uani 1 1 d . . .
H8A H 0.5055 1.0001 0.8074 0.052 Uiso 1 1 calc R . .
H8B H 0.4893 0.8986 0.8241 0.052 Uiso 1 1 calc R . .
N1 N 0.5455(7) 0.9071(12) 0.7616(8) 0.047(5) Uani 1 1 d . . .
N2 N 0.6028(9) 0.8939(15) 0.7973(10) 0.069(6) Uani 1 1 d . . .
C9 C 0.5496(10) 0.8839(19) 0.7046(11) 0.066(8) Uani 1 1 d . . .
H9 H 0.5178 0.8910 0.6717 0.080 Uiso 1 1 calc R . .
C10 C 0.6075(11) 0.8482(14) 0.7016(11) 0.055 Uani 1 1 d . . .
H10 H 0.6227 0.8217 0.6681 0.066 Uiso 1 1 calc R . .
C11 C 0.6388(11) 0.8604(19) 0.7602(15) 0.085(9) Uani 1 1 d . . .
H11 H 0.6812 0.8461 0.7716 0.102 Uiso 1 1 calc R . .
C12 C 0.4234(11) 0.7796(14) 0.7672(10) 0.055 Uani 1 1 d . . .
H12A H 0.4100 0.7300 0.7397 0.083 Uiso 1 1 calc R . .
H12B H 0.4083 0.7694 0.8057 0.083 Uiso 1 1 calc R . .
H12C H 0.4687 0.7824 0.7734 0.083 Uiso 1 1 calc R . .
C13 C 0.2601(8) 0.9608(14) 0.6377(9) 0.043(5) Uani 1 1 d . . .
H13A H 0.2537 0.9037 0.6158 0.064 Uiso 1 1 calc R . .
H13B H 0.2616 1.0105 0.6091 0.064 Uiso 1 1 calc R . .
H13C H 0.2259 0.9709 0.6610 0.064 Uiso 1 1 calc R . .
C14 C 0.2995(8) 0.7905(15) 0.6959(10) 0.044(5) Uani 1 1 d . . .
H14A H 0.3204 0.7417 0.7209 0.053 Uiso 1 1 calc R . .
H14B H 0.2984 0.7721 0.6535 0.053 Uiso 1 1 calc R . .
C15 C 0.2325(5) 0.7965(10) 0.7095(6) 0.055 Uani 1 1 d G . .
C16 C 0.1826(7) 0.7732(10) 0.6672(4) 0.055 Uani 1 1 d G . .
C17 C 0.1227(5) 0.7787(10) 0.6816(5) 0.051(6) Uani 1 1 d G . .
C18 C 0.1127(4) 0.8075(10) 0.7383(6) 0.041(5) Uani 1 1 d G . .
C19 C 0.1626(5) 0.8307(10) 0.7806(4) 0.040(5) Uani 1 1 d G . .
C20 C 0.2225(4) 0.8252(10) 0.7662(5) 0.039(5) Uani 1 1 d G . .
C21 C 0.1933(11) 0.7334(17) 0.6061(11) 0.065(7) Uani 1 1 d . . .
H21A H 0.2028 0.7823 0.5794 0.097 Uiso 1 1 calc R . .
H21B H 0.1560 0.7018 0.5881 0.097 Uiso 1 1 calc R . .
H21C H 0.2281 0.6909 0.6119 0.097 Uiso 1 1 calc R . .
C22 C 0.0684(10) 0.7554(15) 0.6366(9) 0.049 Uani 1 1 d . . .
H22A H 0.0327 0.7937 0.6433 0.058 Uiso 1 1 calc R . .
H22B H 0.0784 0.7678 0.5957 0.058 Uiso 1 1 calc R . .
N3 N 0.0520(8) 0.6622(13) 0.6412(8) 0.051(5) Uani 1 1 d . . .
N4 N 0.0103(7) 0.6175(15) 0.6003(8) 0.058(6) Uani 1 1 d . . .
C23 C 0.0708(11) 0.6032(18) 0.6860(12) 0.061(7) Uani 1 1 d . . .
H23 H 0.1003 0.6155 0.7201 0.073 Uiso 1 1 calc R . .
C24 C 0.0404(12) 0.5228(19) 0.6740(12) 0.068(7) Uani 1 1 d . . .
H24 H 0.0441 0.4690 0.6972 0.081 Uiso 1 1 calc R . .
C25 C 0.0044(12) 0.5382(17) 0.6221(12) 0.062(7) Uani 1 1 d . . .
H25 H -0.0233 0.4943 0.6029 0.075 Uiso 1 1 calc R . .
C26 C 0.0462(8) 0.8081(17) 0.7538(12) 0.062(7) Uani 1 1 d . . .
H26A H 0.0304 0.8701 0.7519 0.093 Uiso 1 1 calc R . .
H26B H 0.0459 0.7842 0.7943 0.093 Uiso 1 1 calc R . .
H26C H 0.0199 0.7705 0.7250 0.093 Uiso 1 1 calc R . .
C27 C 0.2771(8) 0.8413(16) 0.8145(9) 0.046(6) Uani 1 1 d . . .
H27A H 0.3134 0.8089 0.8041 0.068 Uiso 1 1 calc R . .
H27B H 0.2670 0.8193 0.8531 0.068 Uiso 1 1 calc R . .
H27C H 0.2862 0.9061 0.8174 0.068 Uiso 1 1 calc R . .
C28 C 0.1518(9) 0.8658(17) 0.8445(10) 0.056(7) Uani 1 1 d . . .
H28A H 0.1065 0.8714 0.8444 0.067 Uiso 1 1 calc R . .
H28B H 0.1662 0.8179 0.8737 0.067 Uiso 1 1 calc R . .
C29 C 0.1806(6) 0.9532(7) 0.8686(6) 0.039(5) Uani 1 1 d G . .
C30 C 0.2182(6) 0.9569(8) 0.9235(5) 0.054(7) Uani 1 1 d G . .
C31 C 0.2479(5) 1.0370(10) 0.9423(5) 0.048(6) Uani 1 1 d G . .
C32 C 0.2399(5) 1.1133(8) 0.9062(6) 0.040(5) Uani 1 1 d G . .
C33 C 0.2023(6) 1.1097(7) 0.8513(6) 0.049 Uani 1 1 d G . .
C34 C 0.1726(6) 1.0296(9) 0.8325(4) 0.049 Uani 1 1 d G . .
C35 C 0.2245(11) 0.8737(19) 0.9626(10) 0.067(7) Uani 1 1 d . . .
H35A H 0.1858 0.8636 0.9793 0.100 Uiso 1 1 calc R . .
H35B H 0.2584 0.8823 0.9954 0.100 Uiso 1 1 calc R . .
H35C H 0.2333 0.8213 0.9386 0.100 Uiso 1 1 calc R . .
C36 C 0.7130(9) 0.9597(16) 0.9989(9) 0.048(6) Uani 1 1 d . . .
H36A H 0.7086 0.8965 0.9847 0.058 Uiso 1 1 calc R . .
H36B H 0.7323 0.9952 0.9691 0.058 Uiso 1 1 calc R . .
N5 N 0.6508(8) 0.9980(15) 1.0059(9) 0.062(6) Uani 1 1 d . . .
N6 N 0.6085(10) 0.9999(16) 0.9582(10) 0.077(7) Uani 1 1 d . . .
C37 C 0.6307(15) 1.038(3) 1.0538(15) 0.108(12) Uani 1 1 d . . .
H37 H 0.6537 1.0395 1.0928 0.130 Uiso 1 1 calc R . .
C38 C 0.5780(17) 1.074(3) 1.0408(19) 0.16(2) Uani 1 1 d . . .
H38 H 0.5544 1.1084 1.0652 0.189 Uiso 1 1 calc R . .
C39 C 0.5629(14) 1.046(3) 0.9769(19) 0.121(14) Uani 1 1 d . . .
H39 H 0.5252 1.0607 0.9525 0.145 Uiso 1 1 calc R . .
C40 C 0.2740(11) 1.1994(17) 0.9298(10) 0.064(7) Uani 1 1 d . . .
H40A H 0.3112 1.1830 0.9570 0.097 Uiso 1 1 calc R . .
H40B H 0.2467 1.2359 0.9515 0.097 Uiso 1 1 calc R . .
H40C H 0.2857 1.2341 0.8960 0.097 Uiso 1 1 calc R . .
C41 C 0.1272(13) 1.0260(10) 0.7737(12) 0.064(7) Uani 1 1 d . . .
H41A H 0.1493 1.0066 0.7408 0.097 Uiso 1 1 calc R . .
H41B H 0.1095 1.0861 0.7649 0.097 Uiso 1 1 calc R . .
H41C H 0.0939 0.9832 0.7782 0.097 Uiso 1 1 calc R . .
C42 C 0.1911(9) 1.1966(16) 0.8126(9) 0.052(6) Uani 1 1 d . . .
H42A H 0.1473 1.2147 0.8118 0.062 Uiso 1 1 calc R . .
H42B H 0.2169 1.2455 0.8328 0.062 Uiso 1 1 calc R . .
C43 C 0.2046(6) 1.1903(10) 0.7493(4) 0.049 Uani 1 1 d G . .
C44 C 0.1589(5) 1.2182(10) 0.7039(6) 0.049 Uani 1 1 d G . .
C45 C 0.1698(5) 1.2157(10) 0.6444(5) 0.049 Uani 1 1 d G . .
C46 C 0.2263(6) 1.1852(10) 0.6303(4) 0.049 Uani 1 1 d G . .
C47 C 0.2720(4) 1.1573(10) 0.6757(5) 0.035(5) Uani 1 1 d G . .
C48 C 0.2611(5) 1.1599(10) 0.7351(4) 0.041(5) Uani 1 1 d G . .
C49 C 0.0985(10) 1.2611(18) 0.7147(11) 0.066(7) Uani 1 1 d . . .
H49A H 0.1046 1.2950 0.7525 0.098 Uiso 1 1 calc R . .
H49B H 0.0674 1.2139 0.7172 0.098 Uiso 1 1 calc R . .
H49C H 0.0842 1.3022 0.6816 0.098 Uiso 1 1 calc R . .
C50 C 0.1215(10) 1.2449(15) 0.5930(10) 0.049 Uani 1 1 d . . .
H50A H 0.1252 1.2081 0.5569 0.058 Uiso 1 1 calc R . .
H50B H 0.0794 1.2366 0.6040 0.058 Uiso 1 1 calc R . .
N7 N 0.1327(8) 1.3424(14) 0.5806(8) 0.055(5) Uani 1 1 d . . .
N8 N 0.0997(9) 1.3813(15) 0.5322(10) 0.067(6) Uani 1 1 d . . .
C51 C 0.1193(11) 1.468(2) 0.5312(12) 0.071(8) Uani 1 1 d . . .
H51 H 0.1053 1.5113 0.5016 0.086 Uiso 1 1 calc R . .
C52 C 0.1627(11) 1.4812(19) 0.5800(13) 0.072(8) Uani 1 1 d . . .
H52 H 0.1842 1.5362 0.5896 0.086 Uiso 1 1 calc R . .
C53 C 0.1701(11) 1.406(2) 0.6118(12) 0.064(7) Uani 1 1 d . . .
H53 H 0.1960 1.3982 0.6488 0.077 Uiso 1 1 calc R . .
C54 C 0.2391(10) 1.1889(19) 0.5652(10) 0.067(8) Uani 1 1 d . . .
H54A H 0.2402 1.1274 0.5493 0.101 Uiso 1 1 calc R . .
H54B H 0.2790 1.2184 0.5633 0.101 Uiso 1 1 calc R . .
H54C H 0.2062 1.2232 0.5411 0.101 Uiso 1 1 calc R . .
C55 C 0.3112(8) 1.1350(16) 0.7838(9) 0.046(6) Uani 1 1 d . . .
H55A H 0.3038 1.1642 0.8213 0.069 Uiso 1 1 calc R . .
H55B H 0.3511 1.1549 0.7731 0.069 Uiso 1 1 calc R . .
H55C H 0.3118 1.0693 0.7892 0.069 Uiso 1 1 calc R . .
C56 C 0.3344(8) 1.1226(16) 0.6607(10) 0.050(6) Uani 1 1 d . . .
H56A H 0.3316 1.1186 0.6165 0.061 Uiso 1 1 calc R . .
H56B H 0.3660 1.1688 0.6741 0.061 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'
N N 0.0061 0.0033 '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
N4 Cu1 N8 130.1(9) . 3_576 ?
N4 Cu1 Br2 99.5(6) . . ?
N8 Cu1 Br2 100.8(6) 3_576 . ?
N4 Cu1 Br1 100.4(5) . . ?
N8 Cu1 Br1 96.1(6) 3_576 . ?
Br2 Cu1 Br1 135.48(18) . . ?
N6 Cu2 N2 166.6(9) . . ?
N6 Cu2 Br3 89.8(7) . . ?
N2 Cu2 Br3 90.9(6) . . ?
N6 Cu2 Br4 90.2(7) . . ?
N2 Cu2 Br4 91.6(7) . . ?
Br3 Cu2 Br4 169.2(2) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C56 120.4(11) . . ?
C6 C1 C56 119.5(11) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C7 118.5(12) . . ?
C1 C2 C7 121.0(12) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C8 120.6(12) . . ?
C4 C3 C8 119.0(12) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C12 117.4(12) . . ?
C5 C4 C12 122.4(12) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C14 121.0(11) . . ?
C4 C5 C14 119.0(11) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C13 119.6(11) . . ?
C1 C6 C13 120.1(11) . . ?
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 111.7(15) . . ?
N1 C8 H8A 109.3 . . ?
C3 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C3 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C9 N1 N2 110.0(18) . . ?
C9 N1 C8 132.4(16) . . ?
N2 N1 C8 117.5(17) . . ?
C11 N2 N1 104(2) . . ?
C11 N2 Cu2 135.5(18) . . ?
N1 N2 Cu2 119.4(16) . . ?
N1 C9 C10 109(2) . . ?
N1 C9 H9 125.6 . . ?
C10 C9 H9 125.5 . . ?
C9 C10 C11 104(2) . . ?
C9 C10 H10 128.2 . . ?
C11 C10 H10 128.2 . . ?
N2 C11 C10 113(2) . . ?
N2 C11 H11 123.7 . . ?
C10 C11 H11 123.7 . . ?
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 117.5(15) . . ?
C5 C14 H14A 107.9 . . ?
C15 C14 H14A 107.9 . . ?
C5 C14 H14B 107.9 . . ?
C15 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 121.9(11) . . ?
C20 C15 C14 118.1(12) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C21 119.4(12) . . ?
C15 C16 C21 120.4(12) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C22 121.0(12) . . ?
C18 C17 C22 119.0(12) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C26 118.6(12) . . ?
C19 C18 C26 121.3(12) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C28 119.5(10) . . ?
C18 C19 C28 120.5(10) . . ?
C19 C20 C15 120.0 . . ?
C19 C20 C27 119.7(11) . . ?
C15 C20 C27 120.0(11) . . ?
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 110.9(16) . . ?
N3 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C23 N3 N4 107.1(19) . . ?
C23 N3 C22 128(2) . . ?
N4 N3 C22 124.4(18) . . ?
C25 N4 N3 106(2) . . ?
C25 N4 Cu1 128.4(17) . . ?
N3 N4 Cu1 125.2(17) . . ?
N3 C23 C24 109(2) . . ?
N3 C23 H23 125.6 . . ?
C24 C23 H23 125.6 . . ?
C25 C24 C23 104(2) . . ?
C25 C24 H24 128.2 . . ?
C23 C24 H24 128.2 . . ?
N4 C25 C24 114(2) . . ?
N4 C25 H25 122.9 . . ?
C24 C25 H25 122.9 . . ?
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 . . ?
C29 C28 C19 120.3(16) . . ?
C29 C28 H28A 107.3 . . ?
C19 C28 H28A 107.3 . . ?
C29 C28 H28B 107.2 . . ?
C19 C28 H28B 107.2 . . ?
H28A C28 H28B 106.9 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 121.4(13) . . ?
C34 C29 C28 118.4(13) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C35 121.1(13) . . ?
C29 C30 C35 118.9(13) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C36 119.5(13) . 3_677 ?
C32 C31 C36 120.5(13) . 3_677 ?
C33 C32 C31 120.0 . . ?
C33 C32 C40 122.7(13) . . ?
C31 C32 C40 117.3(13) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 C42 119.6(12) . . ?
C34 C33 C42 120.3(12) . . ?
C33 C34 C29 120.0 . . ?
C33 C34 C41 120.6(10) . . ?
C29 C34 C41 119.2(10) . . ?
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 . . ?
C31 C36 N5 108(3) 3_677 . ?
C31 C36 H36A 110.0 3_677 . ?
N5 C36 H36A 110.0 . . ?
C31 C36 H36B 110.0 3_677 . ?
N5 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
N6 N5 C37 112(2) . . ?
N6 N5 C36 117.9(19) . . ?
C37 N5 C36 130(2) . . ?
N5 N6 C39 103(2) . . ?
N5 N6 Cu2 125.6(17) . . ?
C39 N6 Cu2 131(2) . . ?
C38 C37 N5 112(3) . . ?
C38 C37 H37 123.8 . . ?
N5 C37 H37 123.8 . . ?
C37 C38 C39 101(3) . . ?
C37 C38 H38 129.6 . . ?
C39 C38 H38 129.6 . . ?
N6 C39 C38 112(3) . . ?
N6 C39 H39 124.1 . . ?
C38 C39 H39 124.1 . . ?
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 109.4 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C33 116.4(17) . . ?
C43 C42 H42A 108.2 . . ?
C33 C42 H42A 108.2 . . ?
C43 C42 H42B 108.2 . . ?
C33 C42 H42B 108.2 . . ?
H42A C42 H42B 107.3 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C42 117.9(11) . . ?
C48 C43 C42 122.1(11) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C49 115.6(12) . . ?
C43 C44 C49 124.1(12) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C50 122.4(11) . . ?
C46 C45 C50 117.6(11) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 C54 119.3(11) . . ?
C47 C46 C54 120.6(11) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 C56 119.5(11) . . ?
C46 C47 C56 120.5(11) . . ?
C47 C48 C43 120.0 . . ?
C47 C48 C55 119.9(11) . . ?
C43 C48 C55 120.0(11) . . ?
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 107.6(17) . . ?
N7 C50 H50A 110.2 . . ?
C45 C50 H50A 110.2 . . ?
N7 C50 H50B 110.2 . . ?
C45 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
N8 N7 C53 109(2) . . ?
N8 N7 C50 118.6(18) . . ?
C53 N7 C50 132(2) . . ?
C51 N8 N7 106(2) . . ?
C51 N8 Cu1 124.1(17) . 3_576 ?
N7 N8 Cu1 129.5(17) . 3_576 ?
N8 C51 C52 108(2) . . ?
N8 C51 H51 125.8 . . ?
C52 C51 H51 125.8 . . ?
C53 C52 C51 109(3) . . ?
C53 C52 H52 125.3 . . ?
C51 C52 H52 125.3 . . ?
C52 C53 N7 106(2) . . ?
C52 C53 H53 126.8 . . ?
N7 C53 H53 126.8 . . ?
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 . . ?
C1 C56 C47 118.4(15) . . ?
C1 C56 H56A 107.7 . . ?
C47 C56 H56A 107.7 . . ?
C1 C56 H56B 107.7 . . ?
C47 C56 H56B 107.7 . . ?
H56A C56 H56B 107.1 . . ?
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 N4 1.96(2) . ?
Cu1 N8 1.98(2) 3_576 ?
Cu1 Br2 2.367(4) . ?
Cu1 Br1 2.376(4) . ?
Cu2 N6 1.98(2) . ?
Cu2 N2 1.98(2) . ?
Cu2 Br3 2.332(5) . ?
Cu2 Br4 2.332(5) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C56 1.52(2) . ?
C2 C3 1.3900 . ?
C2 C7 1.54(2) . ?
C3 C4 1.3900 . ?
C3 C8 1.518(18) . ?
C4 C5 1.3900 . ?
C4 C12 1.54(2) . ?
C5 C6 1.3900 . ?
C5 C14 1.53(2) . ?
C6 C13 1.497(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.43(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C9 1.34(3) . ?
N1 N2 1.41(2) . ?
N2 C11 1.32(3) . ?
C9 C10 1.38(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.41(3) . ?
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 1.536(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 C21 1.54(2) . ?
C17 C18 1.3900 . ?
C17 C22 1.49(2) . ?
C18 C19 1.3900 . ?
C18 C26 1.54(2) . ?
C19 C20 1.3900 . ?
C19 C28 1.57(2) . ?
C20 C27 1.52(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.43(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N3 C23 1.36(3) . ?
N3 N4 1.37(2) . ?
N4 C25 1.29(3) . ?
C23 C24 1.37(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.34(3) . ?
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 1.51(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 C35 1.51(3) . ?
C31 C32 1.3900 . ?
C31 C36 1.47(2) 3_677 ?
C32 C33 1.3900 . ?
C32 C40 1.53(2) . ?
C33 C34 1.3900 . ?
C33 C42 1.56(2) . ?
C34 C41 1.54(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C31 1.47(7) 3_677 ?
C36 N5 1.50(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N5 N6 1.32(2) . ?
N5 C37 1.35(3) . ?
N6 C39 1.32(3) . ?
C37 C38 1.26(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.49(5) . ?
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 1.50(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 C49 1.51(2) . ?
C45 C46 1.3900 . ?
C45 C50 1.52(2) . ?
C46 C47 1.3900 . ?
C46 C54 1.53(2) . ?
C47 C48 1.3900 . ?
C47 C56 1.53(2) . ?
C48 C55 1.49(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N7 1.50(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
N7 N8 1.35(2) . ?
N7 C53 1.38(3) . ?
N8 C51 1.35(3) . ?
N8 Cu1 1.98(2) 3_576 ?
C51 C52 1.37(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.32(3) . ?
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 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.067 0.000 0.500 1336.3 250.8
2 0.495 0.500 1.000 1336.6 252.7
