#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:57:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179271 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319196.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_4319196
loop_
_publ_author_name
'Louis J. Farrugia'
'Stefan Lopinski'
'Paul A. Lovatt'
'Robert D. Peacock'
_publ_section_title
;
 Fixing Carbon Dioxide with Copper: Crystal Structure of
 [LCu(μ-C2O4)CuL][Ph4B]2 (L = N,N',N''-Triallyl-1,4,7-triazacyclononane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              558
_journal_page_last               559
_journal_paper_doi               10.1021/ic000418y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C32 H54 Cu2 N6 O4, 2(C24 H20 B)'
_chemical_formula_structural
'CU2 (C H2)9 N3 (C2 H3)3 (C2 O4) (B (C6 H5)4)2'
_chemical_formula_sum            'C80 H94 B2 Cu2 N6 O4'
_chemical_formula_weight         1352.31
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1998-10-05T13:57:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.789(12)
_cell_angle_beta                 99.798(11)
_cell_angle_gamma                110.295(7)
_cell_formula_units_Z            1
_cell_length_a                   11.3469(10)
_cell_length_b                   11.7724(13)
_cell_length_c                   15.516(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      17.5
_cell_measurement_wavelength     0.71073
_cell_volume                     1788.4(5)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
   x-axis points to radiation source
   the matrix supplied is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.72542E-1
_diffrn_orient_matrix_UB_12      -0.34257E-1
_diffrn_orient_matrix_UB_13      0.27254E-1
_diffrn_orient_matrix_UB_21      0.38884E-1
_diffrn_orient_matrix_UB_22      -0.58312E-1
_diffrn_orient_matrix_UB_23      0.01661
_diffrn_orient_matrix_UB_31      0.53709E-1
_diffrn_orient_matrix_UB_32      0.69544E-1
_diffrn_orient_matrix_UB_33      0.06236
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            7243
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        13
_diffrn_standards_interval_time  120
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                3785
_reflns_number_total             6265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000418y.cif
_cod_data_source_block           cuox2[LCu(mu-C2O4)CuL][BPh4]2(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1788.5(4)
_cod_database_code               4319196
#BEGIN Tags that were not found in dictionaries:
_diffrn_standards_decay_corr_max 1.143
_diffrn_standards_decay_corr_min 1
#END Tags that were not found in dictionaries
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 0.14941(5) -0.00749(5) 0.14341(3) 0.0532(2) Uani 1 1 d . . .
O1 O 0.1690(3) 0.0551(3) 0.03717(19) 0.0600(8) Uani 1 1 d . . .
O2 O -0.0407(3) -0.0697(3) 0.08175(19) 0.0563(8) Uani 1 1 d . . .
N1 N 0.2165(7) 0.1806(5) 0.2516(3) 0.1025(17) Uani 1 1 d . . .
N4 N 0.3356(4) 0.0111(6) 0.1784(3) 0.0905(15) Uani 1 1 d . . .
N7 N 0.1245(4) -0.0781(4) 0.2468(3) 0.0669(11) Uani 1 1 d . . .
C1 C 0.0599(4) 0.0356(4) -0.0128(3) 0.0477(10) Uani 1 1 d . . .
C2 C 0.3510(13) 0.2344(10) 0.2540(7) 0.182(6) Uani 1 1 d . . .
H2A H 0.399 0.3074 0.3125 0.218 Uiso 1 1 calc R . .
H2B H 0.3568 0.268 0.2036 0.218 Uiso 1 1 calc R . .
C3 C 0.4164(7) 0.1476(13) 0.2459(6) 0.177(6) Uani 1 1 d . . .
H3A H 0.4458 0.1445 0.3074 0.212 Uiso 1 1 calc R . .
H3B H 0.494 0.1842 0.227 0.212 Uiso 1 1 calc R . .
C5 C 0.3247(7) -0.0931(10) 0.2195(6) 0.157(4) Uani 1 1 d . . .
H5A H 0.2888 -0.1765 0.1689 0.188 Uiso 1 1 calc R . .
H5B H 0.412 -0.0777 0.2539 0.188 Uiso 1 1 calc R . .
C6 C 0.2428(6) -0.0979(7) 0.2815(5) 0.105(2) Uani 1 1 d . . .
H6A H 0.2939 -0.0316 0.3426 0.126 Uiso 1 1 calc R . .
H6B H 0.2158 -0.1815 0.2889 0.126 Uiso 1 1 calc R . .
C8 C 0.1106(8) 0.0284(7) 0.3189(4) 0.112(2) Uani 1 1 d . . .
H8A H 0.0226 0.0231 0.298 0.134 Uiso 1 1 calc R . .
H8B H 0.1187 0.0119 0.3771 0.134 Uiso 1 1 calc R . .
C9 C 0.2018(10) 0.1566(7) 0.3377(5) 0.153(4) Uani 1 1 d . . .
H9A H 0.2865 0.1712 0.3759 0.184 Uiso 1 1 calc R . .
H9B H 0.1724 0.2176 0.3731 0.184 Uiso 1 1 calc R . .
C11 C 0.1330(11) 0.2560(7) 0.2254(5) 0.161(4) Uani 1 1 d . . .
H11A H 0.1517 0.2735 0.1705 0.193 Uiso 1 1 calc R . .
H11B H 0.0414 0.1955 0.2057 0.193 Uiso 1 1 calc R . .
C12 C 0.1419(12) 0.3621(13) 0.2826(7) 0.178(4) Uani 1 1 d . . .
H12 H 0.2266 0.4272 0.3026 0.214 Uiso 1 1 calc R . .
C13 C 0.0695(10) 0.3983(10) 0.3165(8) 0.180(5) Uani 1 1 d . . .
H13A H -0.0182 0.3418 0.3018 0.216 Uiso 1 1 calc R . .
H13B H 0.1002 0.4832 0.3577 0.216 Uiso 1 1 calc R . .
C41 C 0.3889(6) -0.0142(9) 0.0976(5) 0.110(2) Uani 1 1 d . . .
H41A H 0.4729 -0.0171 0.1189 0.132 Uiso 1 1 calc R . .
H41B H 0.4045 0.0576 0.0754 0.132 Uiso 1 1 calc R . .
C42 C 0.3000(10) -0.1393(11) 0.0164(7) 0.142(3) Uani 1 1 d . . .
H42 H 0.2191 -0.1435 -0.0129 0.17 Uiso 1 1 calc R . .
C43 C 0.3200(12) -0.2329(13) -0.0150(10) 0.226(6) Uani 1 1 d . . .
H43A H 0.399 -0.235 0.011 0.271 Uiso 1 1 calc R . .
H43B H 0.2566 -0.3038 -0.0656 0.271 Uiso 1 1 calc R . .
C71 C 0.0029(5) -0.1994(6) 0.2189(4) 0.0786(15) Uani 1 1 d . . .
H71A H -0.0028 -0.2256 0.2727 0.094 Uiso 1 1 calc R . .
H71B H -0.0728 -0.1813 0.2006 0.094 Uiso 1 1 calc R . .
C72 C -0.0025(6) -0.3074(7) 0.1414(5) 0.104(2) Uani 1 1 d . . .
H72 H 0.0041 -0.2949 0.0855 0.124 Uiso 1 1 calc R . .
C73 C -0.0161(11) -0.4199(9) 0.1465(8) 0.188(4) Uani 1 1 d . . .
H73A H -0.0229 -0.4352 0.2016 0.225 Uiso 1 1 calc R . .
H73B H -0.0189 -0.4848 0.095 0.225 Uiso 1 1 calc R . .
B1 B 0.3891(4) 0.2892(4) 0.6875(3) 0.0414(11) Uani 1 1 d . . .
C111 C 0.3367(3) 0.1567(2) 0.71777(18) 0.0455(10) Uani 1 1 d G . .
C112 C 0.2848(3) 0.0320(3) 0.65153(14) 0.0531(11) Uani 1 1 d G . .
H112 H 0.2799 0.02 0.589 0.064 Uiso 1 1 calc R . .
C113 C 0.2402(3) -0.0747(2) 0.6787(2) 0.0618(12) Uani 1 1 d G . .
H113 H 0.2056 -0.1582 0.6344 0.074 Uiso 1 1 calc R . .
C114 C 0.2475(3) -0.0567(3) 0.7721(2) 0.0661(13) Uani 1 1 d G . .
H114 H 0.2177 -0.1281 0.7903 0.079 Uiso 1 1 calc R . .
C115 C 0.2994(3) 0.0680(3) 0.83834(16) 0.0629(12) Uani 1 1 d G . .
H115 H 0.3042 0.08 0.9008 0.075 Uiso 1 1 calc R . .
C116 C 0.3439(3) 0.1747(2) 0.81118(16) 0.0526(11) Uani 1 1 d G . .
H116 H 0.3786 0.2582 0.8555 0.063 Uiso 1 1 calc R . .
C121 C 0.4951(2) 0.4133(2) 0.78436(15) 0.0486(10) Uani 1 1 d G . .
C122 C 0.4527(2) 0.4917(3) 0.8439(2) 0.0689(13) Uani 1 1 d G . .
H122 H 0.3656 0.4807 0.8275 0.083 Uiso 1 1 calc R . .
C123 C 0.5403(3) 0.5865(3) 0.92794(19) 0.0827(16) Uani 1 1 d G . .
H123 H 0.5119 0.6389 0.9678 0.099 Uiso 1 1 calc R . .
C124 C 0.6704(3) 0.6029(3) 0.95248(17) 0.0777(15) Uani 1 1 d G . .
H124 H 0.729 0.6663 1.0087 0.093 Uiso 1 1 calc R . .
C125 C 0.7128(2) 0.5245(3) 0.8930(2) 0.0759(15) Uani 1 1 d G . .
H125 H 0.7999 0.5355 0.9094 0.091 Uiso 1 1 calc R . .
C126 C 0.6252(3) 0.4297(3) 0.80890(19) 0.0577(11) Uani 1 1 d G . .
H126 H 0.6536 0.3772 0.7691 0.069 Uiso 1 1 calc R . .
C131 C 0.2587(2) 0.3133(3) 0.63947(19) 0.0486(10) Uani 1 1 d G . .
C132 C 0.1418(3) 0.2064(2) 0.5856(2) 0.0580(12) Uani 1 1 d G . .
H132 H 0.1349 0.1232 0.579 0.07 Uiso 1 1 calc R . .
C133 C 0.0355(2) 0.2239(3) 0.5418(2) 0.0733(14) Uani 1 1 d G . .
H133 H -0.0427 0.1524 0.5058 0.088 Uiso 1 1 calc R . .
C134 C 0.0459(3) 0.3483(4) 0.5517(2) 0.0808(16) Uani 1 1 d G . .
H134 H -0.0253 0.36 0.5223 0.097 Uiso 1 1 calc R . .
C135 C 0.1627(3) 0.4552(3) 0.6055(3) 0.0798(15) Uani 1 1 d G . .
H135 H 0.1697 0.5384 0.6122 0.096 Uiso 1 1 calc R . .
C136 C 0.2691(2) 0.4377(2) 0.6494(2) 0.0638(13) Uani 1 1 d G . .
H136 H 0.3473 0.5092 0.6854 0.077 Uiso 1 1 calc R . .
C141 C 0.4722(2) 0.2741(3) 0.60647(17) 0.0430(9) Uani 1 1 d G . .
C142 C 0.5234(3) 0.1816(2) 0.5875(2) 0.0577(11) Uani 1 1 d G . .
H142 H 0.5042 0.118 0.6142 0.069 Uiso 1 1 calc R . .
C143 C 0.6033(3) 0.1841(3) 0.5287(2) 0.0657(13) Uani 1 1 d G . .
H143 H 0.6375 0.1222 0.5161 0.079 Uiso 1 1 calc R . .
C144 C 0.6319(3) 0.2791(3) 0.48886(19) 0.0648(13) Uani 1 1 d G . .
H144 H 0.6854 0.2808 0.4495 0.078 Uiso 1 1 calc R . .
C145 C 0.5807(3) 0.3716(3) 0.5078(2) 0.0680(13) Uani 1 1 d G . .
H145 H 0.5999 0.4352 0.4811 0.082 Uiso 1 1 calc R . .
C146 C 0.5009(3) 0.3691(2) 0.5666(2) 0.0576(12) Uani 1 1 d G . .
H146 H 0.4666 0.431 0.5792 0.069 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
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_cell_measurement_refln_index_h
_cell_measurement_refln_index_k
_cell_measurement_refln_index_l
_cell_measurement_refln_theta
-9 7 2 18.02
-3 -7 13 20.15
-10 4 0 18.5
2 -2 12 17.65
-8 0 9 17.58
-9 1 -1 17.97
5 -1 9 17.84
10 -4 0 18.49
-3 -5 14 19.58
-3 -3 13 17.58
7 -8 6 17.82
2 -1 12 18.21
-2 7 6 17.53
3 -1 11 17.83
9 -1 1 17.97
3 -5 14 20.71
3 -4 14 20.78
9 -1 5 20.78
-10 0 9 20.78
6 -1 10 20.7
-5 -8 8 20.78
-1 -6 15 20.79
3 0 11 18.64
5 -9 7 17.56
-3 -4 13 17.91
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
1 13.78
loop_
_diffrn_orient_refln_angle_chi
_diffrn_orient_refln_angle_kappa
_diffrn_orient_refln_angle_phi
_diffrn_orient_refln_angle_psi
_diffrn_orient_refln_index_h
_diffrn_orient_refln_index_k
_diffrn_orient_refln_index_l
8.471 11.064 -150.68 -0.008 -9 7 2
9.652 12.608 -62.082 0.006 -3 -7 13
-16.853 -22.053 -129.47 0.003 -10 4 0
56.943 76.955 -59.53 0.029 2 -2 12
8.897 11.621 -104.842 0.006 -8 0 9
-33.215 -43.806 -111.25 0.003 -9 1 -1
61.646 83.944 -18.433 0.083 5 -1 9
16.809 21.996 36.268 0.006 10 -4 0
22.681 29.743 -71.841 0.011 -3 -5 14
31.208 41.107 -81.438 0.008 -3 -3 13
12.954 16.933 -0.706 0.009 7 -8 6
63.063 86.089 -63.793 0.017 2 -1 12
62.52 85.265 159.569 -0.059 -2 7 6
64.182 87.8 -49.794 0.054 3 -1 11
33.194 43.778 39.778 0.022 9 -1 1
43.496 57.843 -47.143 0.004 3 -5 14
49.07 65.637 -49.839 0.017 3 -4 14
46.541 62.081 23.267 0.051 9 -1 5
1.359 1.773 -104.39 -0.001 -10 0 9
61.526 83.762 -14.385 0.095 6 -1 10
-19.033 -24.924 -56.659 -0.025 -5 -8 8
27.7 36.412 -62.774 0.018 -1 -6 15
69.876 96.742 -51.254 0.065 3 0 11
5.331 6.96 -11.486 -0.001 5 -9 7
25.388 33.334 -75.785 0.006 -3 -4 13
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 -2 2
1 -3 7
2 -6 1
3 -4 -4
-10 0 9
-5 -8 8
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
O2 Cu1 O1 83.31(11) . . ?
O2 Cu1 N4 164.24(18) . . ?
O1 Cu1 N4 93.71(14) . . ?
O2 Cu1 N7 95.23(14) . . ?
O1 Cu1 N7 177.60(15) . . ?
N4 Cu1 N7 87.19(16) . . ?
O2 Cu1 N1 108.6(2) . . ?
O1 Cu1 N1 96.99(16) . . ?
N4 Cu1 N1 87.1(2) . . ?
N7 Cu1 N1 85.27(17) . . ?
C1 O1 Cu1 111.3(2) . . ?
C1 O2 Cu1 111.4(2) 2 . ?
C2 N1 C9 111.7(7) . . ?
C2 N1 C11 116.1(7) . . ?
C9 N1 C11 110.9(6) . . ?
C2 N1 Cu1 100.0(6) . . ?
C9 N1 Cu1 106.4(4) . . ?
C11 N1 Cu1 110.9(4) . . ?
C41 N4 C3 109.9(6) . . ?
C41 N4 C5 108.8(5) . . ?
C3 N4 C5 115.2(7) . . ?
C41 N4 Cu1 114.1(3) . . ?
C3 N4 Cu1 106.3(5) . . ?
C5 N4 Cu1 102.4(3) . . ?
C6 N7 C71 111.1(4) . . ?
C6 N7 C8 112.5(5) . . ?
C71 N7 C8 108.2(4) . . ?
C6 N7 Cu1 108.1(3) . . ?
C71 N7 Cu1 114.0(3) . . ?
C8 N7 Cu1 102.8(3) . . ?
O1 C1 O2 126.3(4) . 2 ?
O1 C1 C1 116.7(4) . 2 ?
O2 C1 C1 117.1(4) 2 2 ?
N1 C2 C3 116.4(9) . . ?
N1 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
N1 C2 H2B 108.2 . . ?
C3 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C2 C3 N4 115.9(7) . . ?
C2 C3 H3A 108.3 . . ?
N4 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
N4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C6 C5 N4 113.0(6) . . ?
C6 C5 H5A 109 . . ?
N4 C5 H5A 109 . . ?
C6 C5 H5B 109 . . ?
N4 C5 H5B 109 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 N7 112.9(4) . . ?
C5 C6 H6A 109 . . ?
N7 C6 H6A 109 . . ?
C5 C6 H6B 109 . . ?
N7 C6 H6B 109 . . ?
H6A C6 H6B 107.8 . . ?
C9 C8 N7 116.1(5) . . ?
C9 C8 H8A 108.3 . . ?
N7 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
N7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 N1 111.9(6) . . ?
C8 C9 H9A 109.2 . . ?
N1 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
N1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C12 C11 N1 123.1(8) . . ?
C12 C11 H11A 106.5 . . ?
N1 C11 H11A 106.5 . . ?
C12 C11 H11B 106.5 . . ?
N1 C11 H11B 106.5 . . ?
H11A C11 H11B 106.5 . . ?
C13 C12 C11 136.0(15) . . ?
C13 C12 H12 112 . . ?
C11 C12 H12 112 . . ?
C12 C13 H13A 120 . . ?
C12 C13 H13B 120 . . ?
H13A C13 H13B 120 . . ?
N4 C41 C42 114.2(6) . . ?
N4 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
N4 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C43 C42 C41 128.7(11) . . ?
C43 C42 H42 115.7 . . ?
C41 C42 H42 115.7 . . ?
C42 C43 H43A 120 . . ?
C42 C43 H43B 120 . . ?
H43A C43 H43B 120 . . ?
C72 C71 N7 113.7(5) . . ?
C72 C71 H71A 108.8 . . ?
N7 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
N7 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C73 C72 C71 123.9(8) . . ?
C73 C72 H72 118.1 . . ?
C71 C72 H72 118.1 . . ?
C72 C73 H73A 120 . . ?
C72 C73 H73B 120 . . ?
H73A C73 H73B 120 . . ?
C121 B1 C111 107.0(3) . . ?
C121 B1 C131 113.8(3) . . ?
C111 B1 C131 109.7(3) . . ?
C121 B1 C141 106.9(3) . . ?
C111 B1 C141 112.8(3) . . ?
C131 B1 C141 106.8(3) . . ?
C112 C111 C116 120 . . ?
C112 C111 B1 121.6(2) . . ?
C116 C111 B1 118.4(2) . . ?
C113 C112 C111 120 . . ?
C113 C112 H112 120 . . ?
C111 C112 H112 120 . . ?
C112 C113 C114 120 . . ?
C112 C113 H113 120 . . ?
C114 C113 H113 120 . . ?
C115 C114 C113 120 . . ?
C115 C114 H114 120 . . ?
C113 C114 H114 120 . . ?
C116 C115 C114 120 . . ?
C116 C115 H115 120 . . ?
C114 C115 H115 120 . . ?
C115 C116 C111 120 . . ?
C115 C116 H116 120 . . ?
C111 C116 H116 120 . . ?
C122 C121 C126 120 . . ?
C122 C121 B1 121.2(2) . . ?
C126 C121 B1 118.6(2) . . ?
C123 C122 C121 120 . . ?
C123 C122 H122 120 . . ?
C121 C122 H122 120 . . ?
C122 C123 C124 120 . . ?
C122 C123 H123 120 . . ?
C124 C123 H123 120 . . ?
C125 C124 C123 120 . . ?
C125 C124 H124 120 . . ?
C123 C124 H124 120 . . ?
C124 C125 C126 120 . . ?
C124 C125 H125 120 . . ?
C126 C125 H125 120 . . ?
C125 C126 C121 120 . . ?
C125 C126 H126 120 . . ?
C121 C126 H126 120 . . ?
C132 C131 C136 120 . . ?
C132 C131 B1 119.1(2) . . ?
C136 C131 B1 120.8(2) . . ?
C131 C132 C133 120 . . ?
C131 C132 H132 120 . . ?
C133 C132 H132 120 . . ?
C134 C133 C132 120 . . ?
C134 C133 H133 120 . . ?
C132 C133 H133 120 . . ?
C135 C134 C133 120 . . ?
C135 C134 H134 120 . . ?
C133 C134 H134 120 . . ?
C134 C135 C136 120 . . ?
C134 C135 H135 120 . . ?
C136 C135 H135 120 . . ?
C135 C136 C131 120 . . ?
C135 C136 H136 120 . . ?
C131 C136 H136 120 . . ?
C142 C141 C146 120 . . ?
C142 C141 B1 122.9(2) . . ?
C146 C141 B1 116.6(2) . . ?
C143 C142 C141 120 . . ?
C143 C142 H142 120 . . ?
C141 C142 H142 120 . . ?
C142 C143 C144 120 . . ?
C142 C143 H143 120 . . ?
C144 C143 H143 120 . . ?
C145 C144 C143 120 . . ?
C145 C144 H144 120 . . ?
C143 C144 H144 120 . . ?
C144 C145 C146 120 . . ?
C144 C145 H145 120 . . ?
C146 C145 H145 120 . . ?
C145 C146 C141 120 . . ?
C145 C146 H146 120 . . ?
C141 C146 H146 120 . . ?
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 O2 1.982(3) . ?
Cu1 O1 1.995(3) . ?
Cu1 N4 2.008(4) . ?
Cu1 N7 2.016(4) . ?
Cu1 N1 2.162(5) . ?
O1 C1 1.251(4) . ?
O2 C1 1.252(5) 2 ?
N1 C2 1.424(12) . ?
N1 C9 1.463(7) . ?
N1 C11 1.581(10) . ?
N4 C41 1.484(7) . ?
N4 C3 1.502(11) . ?
N4 C5 1.508(8) . ?
N7 C6 1.477(6) . ?
N7 C71 1.491(6) . ?
N7 C8 1.510(7) . ?
C1 O2 1.252(5) 2 ?
C1 C1 1.512(8) 2 ?
C2 C3 1.448(14) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C5 C6 1.446(8) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C8 C9 1.418(9) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C11 C12 1.279(12) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.184(11) . ?
C12 H12 0.93 . ?
C13 H13A 0.93 . ?
C13 H13B 0.93 . ?
C41 C42 1.517(11) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?
C42 C43 1.192(11) . ?
C42 H42 0.93 . ?
C43 H43A 0.93 . ?
C43 H43B 0.93 . ?
C71 C72 1.467(8) . ?
C71 H71A 0.97 . ?
C71 H71B 0.97 . ?
C72 C73 1.305(9) . ?
C72 H72 0.93 . ?
C73 H73A 0.93 . ?
C73 H73B 0.93 . ?
B1 C121 1.676(5) . ?
B1 C111 1.690(5) . ?
B1 C131 1.691(5) . ?
B1 C141 1.703(5) . ?
C111 C112 1.39 . ?
C111 C116 1.39 . ?
C112 C113 1.39 . ?
C112 H112 0.93 . ?
C113 C114 1.39 . ?
C113 H113 0.93 . ?
C114 C115 1.39 . ?
C114 H114 0.93 . ?
C115 C116 1.39 . ?
C115 H115 0.93 . ?
C116 H116 0.93 . ?
C121 C122 1.39 . ?
C121 C126 1.39 . ?
C122 C123 1.39 . ?
C122 H122 0.93 . ?
C123 C124 1.39 . ?
C123 H123 0.93 . ?
C124 C125 1.39 . ?
C124 H124 0.93 . ?
C125 C126 1.39 . ?
C125 H125 0.93 . ?
C126 H126 0.93 . ?
C131 C132 1.39 . ?
C131 C136 1.39 . ?
C132 C133 1.39 . ?
C132 H132 0.93 . ?
C133 C134 1.39 . ?
C133 H133 0.93 . ?
C134 C135 1.39 . ?
C134 H134 0.93 . ?
C135 C136 1.39 . ?
C135 H135 0.93 . ?
C136 H136 0.93 . ?
C141 C142 1.39 . ?
C141 C146 1.39 . ?
C142 C143 1.39 . ?
C142 H142 0.93 . ?
C143 C144 1.39 . ?
C143 H143 0.93 . ?
C144 C145 1.39 . ?
C144 H144 0.93 . ?
C145 C146 1.39 . ?
C145 H145 0.93 . ?
C146 H146 0.93 . ?
