#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/45/7204547.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_7204547
loop_
_publ_author_name
'Suksangpanya, Unchulee'
'Blake, Alexander J.'
'Hubberstey, Peter'
'Parker, David J.'
'Teat, Simon J.'
'Wilson, Claire'
_publ_section_title
;
 Complementarity of halide-mediated hydrogen-bonding and alkyl
 substitution in the construction of two-dimensional rhombic (4,4)
 grids using bis(N-alkylamidino-O-alkylurea)copper(ii) halides
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              10
_journal_paper_doi               10.1039/b210185h
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C10 H24 N8 Cu O2 2+, 2(Br -)'
_chemical_formula_sum            'C10 H24 Br2 Cu N8 O2'
_chemical_formula_weight         511.73
_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   'difference Fourier'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.620(5)
_cell_angle_beta                 97.051(5)
_cell_angle_gamma                91.020(5)
_cell_formula_units_Z            4
_cell_length_a                   9.036(3)
_cell_length_b                   12.689(4)
_cell_length_c                   16.370(5)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      3.08
_cell_volume                     1856.0(10)
_computing_cell_refinement       'Bruker SAINT v6.02A'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_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  0.077
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16577
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.503
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL version 5.1 (Bruker, 1997)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular plate'
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    'riding on parent atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0473
_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)+(0.0701P)²+3.4458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.116
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                5991
_reflns_number_total             8464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210185h.txt
_cod_data_source_block           CUMABR
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration' changed
to 'integration' 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:

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1856.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204547
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
Cu1 Cu 0.49278(7) 0.18619(5) 0.12034(4) 0.02887(15) Uani 1 1 d . . .
Cu2 Cu -0.06580(7) 0.26955(5) 0.36381(4) 0.02885(15) Uani 1 1 d . . .
N101 N 0.5086(5) 0.2012(3) 0.0029(3) 0.0324(10) Uani 1 1 d . . .
H101 H 0.5555 0.1507 -0.0226 0.039 Uiso 1 1 calc R . .
C102 C 0.4586(6) 0.2763(4) -0.0418(3) 0.0337(12) Uani 1 1 d . . .
N103 N 0.3782(5) 0.3580(4) -0.0106(3) 0.0407(12) Uani 1 1 d . . .
H103 H 0.3555 0.4088 -0.0431 0.049 Uiso 1 1 calc R . .
C104 C 0.3302(6) 0.3685(4) 0.0649(3) 0.0380(13) Uani 1 1 d . . .
N105 N 0.3567(5) 0.3054(4) 0.1198(3) 0.0364(11) Uani 1 1 d . . .
H105 H 0.3087 0.3157 0.1632 0.044 Uiso 1 1 calc R . .
N121 N 0.4737(6) 0.2838(4) -0.1211(3) 0.0490(14) Uani 1 1 d . . .
H121 H 0.4384 0.3402 -0.1439 0.059 Uiso 1 1 calc R . .
C122 C 0.5443(9) 0.2058(6) -0.1730(4) 0.061(2) Uani 1 1 d . . .
H12A H 0.5142 0.2165 -0.2313 0.092 Uiso 1 1 calc R . .
H12B H 0.5132 0.1345 -0.1619 0.092 Uiso 1 1 calc R . .
H12C H 0.6530 0.2142 -0.1606 0.092 Uiso 1 1 calc R . .
O141 O 0.2513(5) 0.4567(3) 0.0693(3) 0.0565(13) Uani 1 1 d . . .
C142 C 0.2045(10) 0.4918(6) 0.1488(4) 0.070(2) Uani 1 1 d . . .
H14A H 0.2925 0.5054 0.1909 0.084 Uiso 1 1 calc R . .
H14B H 0.1396 0.4371 0.1671 0.084 Uiso 1 1 calc R . .
C143 C 0.1226(12) 0.5894(7) 0.1374(5) 0.095(3) Uani 1 1 d . . .
H14C H 0.1025 0.6215 0.1912 0.143 Uiso 1 1 calc R . .
H14D H 0.0280 0.5728 0.1021 0.143 Uiso 1 1 calc R . .
H14E H 0.1825 0.6389 0.1112 0.143 Uiso 1 1 calc R . .
N201 N 0.4947(5) 0.1876(3) 0.2406(3) 0.0321(10) Uani 1 1 d . . .
H201 H 0.4424 0.2370 0.2635 0.038 Uiso 1 1 calc R . .
C202 C 0.5634(6) 0.1249(4) 0.2904(3) 0.0317(11) Uani 1 1 d . . .
N203 N 0.6529(5) 0.0472(4) 0.2638(3) 0.0351(10) Uani 1 1 d . . .
H203 H 0.6881 0.0044 0.3008 0.042 Uiso 1 1 calc R . .
C204 C 0.6942(5) 0.0279(4) 0.1870(3) 0.0298(11) Uani 1 1 d . . .
N205 N 0.6449(4) 0.0764(3) 0.1241(2) 0.0287(9) Uani 1 1 d . . .
H205 H 0.6825 0.0590 0.0779 0.034 Uiso 1 1 calc R . .
N221 N 0.5544(6) 0.1258(4) 0.3718(3) 0.0439(12) Uani 1 1 d . . .
H221 H 0.6057 0.0793 0.3998 0.053 Uiso 1 1 calc R . .
C222 C 0.4650(7) 0.1990(5) 0.4161(3) 0.0453(15) Uani 1 1 d . . .
H22A H 0.4626 0.1781 0.4723 0.068 Uiso 1 1 calc R . .
H22B H 0.3632 0.1978 0.3873 0.068 Uiso 1 1 calc R . .
H22C H 0.5088 0.2706 0.4186 0.068 Uiso 1 1 calc R . .
O241 O 0.7926(4) -0.0499(3) 0.1901(2) 0.0403(9) Uani 1 1 d . . .
C242 C 0.8491(6) -0.0911(5) 0.1156(3) 0.0373(13) Uani 1 1 d . . .
H24A H 0.9130 -0.0372 0.0954 0.045 Uiso 1 1 calc R . .
H24B H 0.7660 -0.1122 0.0718 0.045 Uiso 1 1 calc R . .
C243 C 0.9371(9) -0.1842(6) 0.1381(4) 0.065(2) Uani 1 1 d . . .
H24C H 0.9697 -0.2199 0.0884 0.097 Uiso 1 1 calc R . .
H24D H 0.8752 -0.2333 0.1636 0.097 Uiso 1 1 calc R . .
H24E H 1.0246 -0.1610 0.1773 0.097 Uiso 1 1 calc R . .
N301 N -0.0944(5) 0.2493(3) 0.2428(2) 0.0294(9) Uani 1 1 d . . .
H301 H -0.1701 0.2810 0.2170 0.035 Uiso 1 1 calc R . .
C302 C -0.0117(6) 0.1933(4) 0.1973(3) 0.0305(11) Uani 1 1 d . . .
N303 N 0.0826(5) 0.1187(3) 0.2300(3) 0.0354(10) Uani 1 1 d . . .
H303 H 0.1461 0.0911 0.1982 0.042 Uiso 1 1 calc R . .
C304 C 0.0870(6) 0.0835(4) 0.3069(3) 0.0347(12) Uani 1 1 d . . .
N305 N 0.0298(6) 0.1315(3) 0.3657(3) 0.0394(11) Uani 1 1 d . . .
H305 H 0.0331 0.1000 0.4118 0.047 Uiso 1 1 calc R . .
N321 N -0.0074(5) 0.1982(4) 0.1162(3) 0.0404(11) Uani 1 1 d . . .
H321 H 0.0529 0.1558 0.0919 0.048 Uiso 1 1 calc R . .
C322 C -0.0950(8) 0.2686(6) 0.0661(4) 0.0548(18) Uani 1 1 d . . .
H32A H -0.1071 0.2395 0.0083 0.082 Uiso 1 1 calc R . .
H32B H -0.0441 0.3380 0.0709 0.082 Uiso 1 1 calc R . .
H32C H -0.1933 0.2759 0.0852 0.082 Uiso 1 1 calc R . .
O341 O 0.1644(5) -0.0051(3) 0.3089(2) 0.0461(10) Uani 1 1 d . . .
C342 C 0.1832(8) -0.0557(5) 0.3855(4) 0.0510(16) Uani 1 1 d . . .
H34A H 0.0848 -0.0768 0.4007 0.061 Uiso 1 1 calc R . .
H34B H 0.2339 -0.0063 0.4307 0.061 Uiso 1 1 calc R . .
C343 C 0.2742(8) -0.1498(6) 0.3728(5) 0.0604(19) Uani 1 1 d . . .
H34C H 0.2854 -0.1874 0.4231 0.091 Uiso 1 1 calc R . .
H34D H 0.3728 -0.1276 0.3603 0.091 Uiso 1 1 calc R . .
H34E H 0.2247 -0.1968 0.3267 0.091 Uiso 1 1 calc R . .
N401 N -0.0265(5) 0.2927(3) 0.4844(2) 0.0297(9) Uani 1 1 d . . .
H401 H 0.0269 0.2442 0.5089 0.036 Uiso 1 1 calc R . .
C402 C -0.0678(6) 0.3691(4) 0.5332(3) 0.0301(11) Uani 1 1 d . . .
N403 N -0.1697(5) 0.4411(3) 0.5040(2) 0.0320(10) Uani 1 1 d . . .
H403 H -0.1938 0.4901 0.5408 0.038 Uiso 1 1 calc R . .
C404 C -0.2374(5) 0.4458(4) 0.4257(3) 0.0301(11) Uani 1 1 d . . .
N405 N -0.2109(5) 0.3838(3) 0.3641(3) 0.0312(9) Uani 1 1 d . . .
H405 H -0.2633 0.3931 0.3164 0.037 Uiso 1 1 calc R . .
N421 N -0.0213(5) 0.3899(4) 0.6137(3) 0.0349(10) Uani 1 1 d . . .
H421 H -0.0568 0.4454 0.6398 0.042 Uiso 1 1 calc R . .
C422 C 0.0845(7) 0.3260(5) 0.6601(4) 0.0406(13) Uani 1 1 d . . .
H42A H 0.1210 0.3643 0.7133 0.061 Uiso 1 1 calc R . .
H42B H 0.1687 0.3111 0.6288 0.061 Uiso 1 1 calc R . .
H42C H 0.0355 0.2593 0.6695 0.061 Uiso 1 1 calc R . .
O441 O -0.3324(4) 0.5245(3) 0.4260(2) 0.0387(9) Uani 1 1 d . . .
C442 C -0.4338(6) 0.5375(5) 0.3524(4) 0.0402(13) Uani 1 1 d . . .
H44A H -0.4973 0.4729 0.3369 0.048 Uiso 1 1 calc R . .
H44B H -0.3775 0.5509 0.3059 0.048 Uiso 1 1 calc R . .
C443 C -0.5274(7) 0.6297(5) 0.3717(4) 0.0499(16) Uani 1 1 d . . .
H44C H -0.5999 0.6399 0.3236 0.075 Uiso 1 1 calc R . .
H44D H -0.4635 0.6934 0.3855 0.075 Uiso 1 1 calc R . .
H44E H -0.5804 0.6163 0.4188 0.075 Uiso 1 1 calc R . .
Br1 Br 0.75622(8) -0.09238(5) 0.41945(4) 0.04921(18) Uani 1 1 d . . .
Br2 Br 0.30428(8) 0.52206(5) -0.15686(4) 0.05213(19) Uani 1 1 d . . .
Br3 Br 0.21132(6) 0.38787(4) 0.33656(3) 0.03794(15) Uani 1 1 d . . .
Br4 Br 0.25344(6) 0.00480(4) 0.07902(3) 0.03674(15) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0300
0.00 1.00 -1.00 0.0300
2.00 -3.00 -3.00 0.1700
-2.00 3.00 3.00 0.1700
3.00 2.00 2.00 0.2000
-3.00 -2.00 -2.00 0.2000
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
N101 Cu1 N105 88.90(18) . . y
N101 Cu1 N201 172.47(19) . . y
N101 Cu1 N205 91.22(17) . . y
N105 Cu1 N201 89.33(17) . . y
N105 Cu1 N205 174.61(19) . . y
N201 Cu1 N205 89.86(17) . . y
N301 Cu2 N305 88.61(18) . . y
N301 Cu2 N401 176.95(18) . . y
N301 Cu2 N405 91.94(17) . . y
N305 Cu2 N401 91.08(18) . . y
N305 Cu2 N405 164.2(2) . . y
N401 Cu2 N405 89.19(17) . . y
C102 N101 Cu1 128.3(4) . . ?
C102 N101 H101 115.9 . . ?
Cu1 N101 H101 115.9 . . ?
N101 C102 N121 126.2(5) . . ?
N101 C102 N103 122.0(5) . . ?
N121 C102 N103 111.9(5) . . ?
C104 N103 C102 126.9(5) . . ?
C104 N103 H103 116.5 . . ?
C102 N103 H103 116.5 . . ?
N105 C104 O141 127.3(5) . . ?
N105 C104 N103 124.9(5) . . ?
O141 C104 N103 107.8(5) . . ?
C104 N105 Cu1 127.8(4) . . ?
C104 N105 H105 116.1 . . ?
Cu1 N105 H105 116.1 . . ?
C102 N121 C122 125.0(5) . . ?
C102 N121 H121 117.5 . . ?
C122 N121 H121 117.5 . . ?
N121 C122 H12A 109.5 . . ?
N121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
N121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C104 O141 C142 117.6(5) . . ?
O141 C142 C143 107.0(6) . . ?
O141 C142 H14A 110.3 . . ?
C143 C142 H14A 110.3 . . ?
O141 C142 H14B 110.3 . . ?
C143 C142 H14B 110.3 . . ?
H14A C142 H14B 108.6 . . ?
C142 C143 H14C 109.5 . . ?
C142 C143 H14D 109.5 . . ?
H14C C143 H14D 109.5 . . ?
C142 C143 H14E 109.5 . . ?
H14C C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C202 N201 Cu1 128.2(3) . . ?
C202 N201 H201 115.9 . . ?
Cu1 N201 H201 115.9 . . ?
N201 C202 N221 125.7(5) . . ?
N201 C202 N203 122.2(4) . . ?
N221 C202 N203 112.1(4) . . ?
C204 N203 C202 127.9(4) . . ?
C204 N203 H203 116.1 . . ?
C202 N203 H203 116.1 . . ?
N205 C204 O241 127.5(4) . . ?
N205 C204 N203 124.7(4) . . ?
O241 C204 N203 107.8(4) . . ?
C204 N205 Cu1 126.5(3) . . ?
C204 N205 H205 116.7 . . ?
Cu1 N205 H205 116.7 . . ?
C202 N221 C222 123.7(5) . . ?
C202 N221 H221 118.1 . . ?
C222 N221 H221 118.1 . . ?
N221 C222 H22A 109.5 . . ?
N221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
N221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C204 O241 C242 119.8(4) . . ?
O241 C242 C243 106.0(5) . . ?
O241 C242 H24A 110.5 . . ?
C243 C242 H24A 110.5 . . ?
O241 C242 H24B 110.5 . . ?
C243 C242 H24B 110.5 . . ?
H24A C242 H24B 108.7 . . ?
C242 C243 H24C 109.5 . . ?
C242 C243 H24D 109.5 . . ?
H24C C243 H24D 109.5 . . ?
C242 C243 H24E 109.5 . . ?
H24C C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C302 N301 Cu2 125.9(4) . . ?
C302 N301 H301 117.0 . . ?
Cu2 N301 H301 117.0 . . ?
N301 C302 N321 126.1(5) . . ?
N301 C302 N303 121.4(5) . . ?
N321 C302 N303 112.4(4) . . ?
C304 N303 C302 126.4(4) . . ?
C304 N303 H303 116.8 . . ?
C302 N303 H303 116.8 . . ?
N305 C304 O341 127.4(5) . . ?
N305 C304 N303 123.9(5) . . ?
O341 C304 N303 108.7(4) . . ?
C304 N305 Cu2 126.3(4) . . ?
C304 N305 H305 116.9 . . ?
Cu2 N305 H305 116.9 . . ?
C302 N321 C322 124.3(5) . . ?
C302 N321 H321 117.8 . . ?
C322 N321 H321 117.8 . . ?
N321 C322 H32A 109.5 . . ?
N321 C322 H32B 109.5 . . ?
H32A C322 H32B 109.5 . . ?
N321 C322 H32C 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C304 O341 C342 117.8(4) . . ?
O341 C342 C343 107.6(5) . . ?
O341 C342 H34A 110.2 . . ?
C343 C342 H34A 110.2 . . ?
O341 C342 H34B 110.2 . . ?
C343 C342 H34B 110.2 . . ?
H34A C342 H34B 108.5 . . ?
C342 C343 H34C 109.5 . . ?
C342 C343 H34D 109.5 . . ?
H34C C343 H34D 109.5 . . ?
C342 C343 H34E 109.5 . . ?
H34C C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C402 N401 Cu2 129.3(4) . . ?
C402 N401 H401 115.4 . . ?
Cu2 N401 H401 115.4 . . ?
N401 C402 N421 127.2(5) . . ?
N401 C402 N403 120.9(5) . . ?
N421 C402 N403 112.0(4) . . ?
C404 N403 C402 128.2(4) . . ?
C404 N403 H403 115.9 . . ?
C402 N403 H403 115.9 . . ?
N405 C404 O441 127.7(5) . . ?
N405 C404 N403 124.3(5) . . ?
O441 C404 N403 108.0(4) . . ?
C404 N405 Cu2 127.4(4) . . ?
C404 N405 H405 116.3 . . ?
Cu2 N405 H405 116.3 . . ?
C402 N421 C422 123.4(4) . . ?
C402 N421 H421 118.3 . . ?
C422 N421 H421 118.3 . . ?
N421 C422 H42A 109.5 . . ?
N421 C422 H42B 109.5 . . ?
H42A C422 H42B 109.5 . . ?
N421 C422 H42C 109.5 . . ?
H42A C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C404 O441 C442 119.2(4) . . ?
O441 C442 C443 107.0(5) . . ?
O441 C442 H44A 110.3 . . ?
C443 C442 H44A 110.3 . . ?
O441 C442 H44B 110.3 . . ?
C443 C442 H44B 110.3 . . ?
H44A C442 H44B 108.6 . . ?
C442 C443 H44C 109.5 . . ?
C442 C443 H44D 109.5 . . ?
H44C C443 H44D 109.5 . . ?
C442 C443 H44E 109.5 . . ?
H44C C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
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 N101 1.969(4) . y
Cu1 N105 1.966(4) . y
Cu1 N201 1.965(4) . y
Cu2 N301 1.962(4) . y
Cu2 N305 1.968(4) . y
Cu1 N205 1.974(4) . y
Cu2 N401 1.959(4) . y
Cu2 N405 1.972(4) . y
N101 C102 1.301(7) . ?
N101 H101 0.8800 . ?
C102 N121 1.333(7) . ?
C102 N103 1.377(6) . ?
N103 C104 1.357(7) . ?
N103 H103 0.8800 . ?
C104 N105 1.255(7) . ?
C104 O141 1.339(6) . ?
N105 H105 0.8800 . ?
N121 C122 1.459(7) . ?
N121 H121 0.8800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
O141 C142 1.455(7) . ?
C142 C143 1.467(10) . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C143 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
N201 C202 1.297(6) . ?
N201 H201 0.8800 . ?
C202 N221 1.344(6) . ?
C202 N203 1.364(6) . ?
N203 C204 1.359(6) . ?
N203 H203 0.8800 . ?
C204 N205 1.279(6) . ?
C204 O241 1.340(6) . ?
N205 H205 0.8800 . ?
N221 C222 1.450(6) . ?
N221 H221 0.8800 . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
O241 C242 1.442(6) . ?
C242 C243 1.482(8) . ?
C242 H24A 0.9900 . ?
C242 H24B 0.9900 . ?
C243 H24C 0.9800 . ?
C243 H24D 0.9800 . ?
C243 H24E 0.9800 . ?
N301 C302 1.299(6) . ?
N301 H301 0.8800 . ?
C302 N321 1.338(6) . ?
C302 N303 1.381(7) . ?
N303 C304 1.366(7) . ?
N303 H303 0.8800 . ?
C304 N305 1.266(7) . ?
C304 O341 1.335(6) . ?
N305 H305 0.8800 . ?
N321 C322 1.442(7) . ?
N321 H321 0.8800 . ?
C322 H32A 0.9800 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
O341 C342 1.447(7) . ?
C342 C343 1.478(8) . ?
C342 H34A 0.9900 . ?
C342 H34B 0.9900 . ?
C343 H34C 0.9800 . ?
C343 H34D 0.9800 . ?
C343 H34E 0.9800 . ?
N401 C402 1.296(6) . ?
N401 H401 0.8800 . ?
C402 N421 1.337(6) . ?
C402 N403 1.379(6) . ?
N403 C404 1.357(7) . ?
N403 H403 0.8800 . ?
C404 N405 1.277(6) . ?
C404 O441 1.329(6) . ?
N405 H405 0.8800 . ?
N421 C422 1.449(7) . ?
N421 H421 0.8800 . ?
C422 H42A 0.9800 . ?
C422 H42B 0.9800 . ?
C422 H42C 0.9800 . ?
O441 C442 1.443(7) . ?
C442 C443 1.491(7) . ?
C442 H44A 0.9900 . ?
C442 H44B 0.9900 . ?
C443 H44C 0.9800 . ?
C443 H44D 0.9800 . ?
C443 H44E 0.9800 . ?
