#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006381.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_7006381
loop_
_publ_author_name
'Murphy, Brian'
'Aljabri, Moza'
'Ahmed, Aaleya Mohamed'
'Murphy, Gillian'
'Hathaway, Brian J.'
'Light, Mark E.'
'Geilbrich, Thomas'
'Hursthouse, Michael B.'
_publ_section_title
;
 Structural systematics of the [Cu(chelate)3][Y]2 series. An
 interesting crystallographic structural insight involving vibronic
 coupling and the Jahn-Teller effect (JTE). The syntheses and low
 temperature crystal structures of tris(2,2'bipyridyl)copper(II)
 tetraphenylborate and tris(2,2'bipyridyl)zinc(II) tetraphenylborate.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              357
_journal_page_last               367
_journal_paper_doi               10.1039/b509070a
_journal_year                    2006
_chemical_formula_sum            'C78 H64 B2 Cu N6'
_chemical_formula_weight         1170.51
_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                 102.4300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5437(3)
_cell_length_b                   14.4955(4)
_cell_length_c                   35.1285(11)
_cell_measurement_reflns_used    14897
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.91
_cell_volume                     6237.6(3)
_computing_cell_refinement
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_data_collection
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD Area detector'
_diffrn_measurement_method       'φ and ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_sigmaI/netI    0.1938
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22164
_diffrn_reflns_theta_full        22.22
_diffrn_reflns_theta_max         22.22
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Bruker Nonius FR591 '
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinders
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         7702
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                3305
_reflns_number_total             7702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509070a.txt
_cod_data_source_block           s92_a
_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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7006381
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 0.19796(6) -0.71957(6) -0.12277(2) 0.0531(3) Uani 1 1 d . . .
N1 N 0.1282(4) -0.7445(3) -0.17870(13) 0.0481(14) Uani 1 1 d . . .
C1 C 0.0255(6) -0.7266(5) -0.1968(2) 0.0605(19) Uani 1 1 d U . .
H1 H -0.0231 -0.7010 -0.1823 0.073 Uiso 1 1 calc R . .
C2 C -0.0122(6) -0.7440(5) -0.2358(2) 0.066(2) Uani 1 1 d U . .
H2 H -0.0861 -0.7320 -0.2480 0.080 Uiso 1 1 calc R . .
C3 C 0.0588(7) -0.7791(5) -0.2570(2) 0.072(2) Uani 1 1 d U . .
H3 H 0.0353 -0.7897 -0.2842 0.086 Uiso 1 1 calc R . .
C4 C 0.1637(5) -0.7984(5) -0.2384(2) 0.0584(19) Uani 1 1 d U . .
H4 H 0.2136 -0.8236 -0.2524 0.070 Uiso 1 1 calc R . .
C5 C 0.1962(5) -0.7813(4) -0.19949(18) 0.0454(16) Uani 1 1 d U . .
N2 N 0.3252(4) -0.7821(4) -0.13945(16) 0.0524(14) Uani 1 1 d . . .
C6 C 0.3075(5) -0.8001(4) -0.1776(2) 0.0505(18) Uani 1 1 d U . .
C7 C 0.3894(6) -0.8318(5) -0.1948(2) 0.065(2) Uani 1 1 d U . .
H7 H 0.3757 -0.8428 -0.2221 0.078 Uiso 1 1 calc R . .
C8 C 0.4918(6) -0.8471(5) -0.1716(2) 0.076(2) Uani 1 1 d U . .
H8 H 0.5496 -0.8684 -0.1829 0.091 Uiso 1 1 calc R . .
C9 C 0.5096(6) -0.8317(5) -0.1328(2) 0.072(2) Uani 1 1 d U . .
H9 H 0.5790 -0.8428 -0.1163 0.087 Uiso 1 1 calc R . .
C10 C 0.4235(6) -0.7995(5) -0.1182(2) 0.067(2) Uani 1 1 d U . .
H10 H 0.4355 -0.7890 -0.0909 0.080 Uiso 1 1 calc R . .
N3 N 0.2571(5) -0.5740(4) -0.14164(15) 0.0629(16) Uani 1 1 d . . .
C11 C 0.3298(6) -0.5539(6) -0.1633(2) 0.078(2) Uani 1 1 d U . .
H11 H 0.3870 -0.5966 -0.1637 0.094 Uiso 1 1 calc R . .
C12 C 0.3260(8) -0.4747(8) -0.1850(2) 0.095(3) Uani 1 1 d U . .
H12 H 0.3782 -0.4635 -0.2004 0.114 Uiso 1 1 calc R . .
C13 C 0.2459(9) -0.4130(7) -0.1838(3) 0.111(3) Uani 1 1 d U . .
H13 H 0.2422 -0.3572 -0.1981 0.133 Uiso 1 1 calc R . .
C14 C 0.1710(7) -0.4307(6) -0.1622(2) 0.088(2) Uani 1 1 d U . .
H14 H 0.1145 -0.3877 -0.1613 0.106 Uiso 1 1 calc R . .
C15 C 0.1779(6) -0.5121(6) -0.14132(19) 0.0571(19) Uani 1 1 d U . .
N4 N 0.0833(4) -0.6260(4) -0.11121(14) 0.0502(14) Uani 1 1 d . . .
C16 C 0.0981(5) -0.5373(6) -0.11742(17) 0.0508(18) Uani 1 1 d U . .
C17 C 0.0426(6) -0.4694(5) -0.1018(2) 0.064(2) Uani 1 1 d U . .
H17 H 0.0568 -0.4060 -0.1055 0.077 Uiso 1 1 calc R . .
C18 C -0.0329(6) -0.4947(6) -0.0808(2) 0.073(2) Uani 1 1 d U . .
H18 H -0.0719 -0.4492 -0.0699 0.088 Uiso 1 1 calc R . .
C19 C -0.0514(6) -0.5859(6) -0.07592(19) 0.068(2) Uani 1 1 d U . .
H19 H -0.1055 -0.6051 -0.0624 0.082 Uiso 1 1 calc R . .
C20 C 0.0093(6) -0.6498(5) -0.09077(18) 0.063(2) Uani 1 1 d U . .
H20 H -0.0017 -0.7134 -0.0863 0.076 Uiso 1 1 calc R . .
N5 N 0.2769(4) -0.7153(4) -0.06587(15) 0.0492(14) Uani 1 1 d . . .
C21 C 0.3469(6) -0.6493(6) -0.0515(2) 0.069(2) Uani 1 1 d U . .
H21 H 0.3536 -0.5974 -0.0673 0.083 Uiso 1 1 calc R . .
C22 C 0.4102(6) -0.6535(6) -0.0144(3) 0.076(2) Uani 1 1 d U . .
H22 H 0.4618 -0.6063 -0.0051 0.092 Uiso 1 1 calc R . .
C23 C 0.3984(6) -0.7255(7) 0.0089(2) 0.080(2) Uani 1 1 d U . .
H23 H 0.4403 -0.7286 0.0348 0.096 Uiso 1 1 calc R . .
C24 C 0.3253(6) -0.7938(6) -0.0054(2) 0.068(2) Uani 1 1 d U . .
H24 H 0.3165 -0.8453 0.0104 0.081 Uiso 1 1 calc R . .
C25 C 0.2641(5) -0.7865(6) -0.0432(2) 0.0563(18) Uani 1 1 d U . .
N6 N 0.1334(5) -0.8428(4) -0.09805(18) 0.0544(15) Uani 1 1 d . . .
C26 C 0.1823(6) -0.8570(5) -0.0609(2) 0.0534(18) Uani 1 1 d U . .
C27 C 0.1549(6) -0.9304(6) -0.0403(2) 0.075(2) Uani 1 1 d U . .
H27 H 0.1906 -0.9386 -0.0138 0.090 Uiso 1 1 calc R . .
C28 C 0.0771(7) -0.9913(6) -0.0575(3) 0.085(2) Uani 1 1 d U . .
H28 H 0.0577 -1.0422 -0.0434 0.102 Uiso 1 1 calc R . .
C29 C 0.0270(6) -0.9772(6) -0.0961(3) 0.076(2) Uani 1 1 d U . .
H29 H -0.0280 -1.0180 -0.1092 0.091 Uiso 1 1 calc R . .
C30 C 0.0591(7) -0.9024(6) -0.1151(2) 0.068(2) Uani 1 1 d U . .
H30 H 0.0259 -0.8933 -0.1418 0.081 Uiso 1 1 calc R . .
B1 B 0.2433(6) -0.2464(6) -0.0152(2) 0.057(2) Uani 1 1 d . . .
C31 C 0.2674(4) -0.3395(4) 0.01371(16) 0.062(2) Uani 1 1 d GU . .
C32 C 0.3393(4) -0.3343(4) 0.04976(18) 0.072(2) Uani 1 1 d GU . .
H32 H 0.3728 -0.2772 0.0586 0.086 Uiso 1 1 calc R . .
C33 C 0.3623(4) -0.4127(5) 0.07285(12) 0.093(3) Uani 1 1 d GU . .
H33 H 0.4115 -0.4092 0.0975 0.111 Uiso 1 1 calc R . .
C34 C 0.3134(5) -0.4963(4) 0.05989(19) 0.092(3) Uani 1 1 d GU . .
H34 H 0.3291 -0.5499 0.0757 0.111 Uiso 1 1 calc R . .
C35 C 0.2414(5) -0.5015(3) 0.0238(2) 0.085(3) Uani 1 1 d GU . .
H35 H 0.2080 -0.5586 0.0150 0.102 Uiso 1 1 calc R . .
C36 C 0.2184(3) -0.4231(5) 0.00075(13) 0.068(2) Uani 1 1 d GU . .
H36 H 0.1692 -0.4266 -0.0239 0.082 Uiso 1 1 calc R . .
C37 C 0.3146(3) -0.2540(4) -0.05071(11) 0.058(2) Uani 1 1 d GU . .
C38 C 0.3491(4) -0.3391(3) -0.06181(15) 0.075(2) Uani 1 1 d GU . .
H38 H 0.3332 -0.3937 -0.0492 0.090 Uiso 1 1 calc R . .
C39 C 0.4067(4) -0.3441(4) -0.09140(16) 0.100(3) Uani 1 1 d GU . .
H39 H 0.4303 -0.4023 -0.0990 0.120 Uiso 1 1 calc R . .
C40 C 0.4299(4) -0.2641(5) -0.10989(12) 0.101(3) Uani 1 1 d GU . .
H40 H 0.4693 -0.2676 -0.1301 0.122 Uiso 1 1 calc R . .
C41 C 0.3954(4) -0.1791(4) -0.09879(15) 0.101(3) Uani 1 1 d GU . .
H41 H 0.4112 -0.1244 -0.1114 0.121 Uiso 1 1 calc R . .
C42 C 0.3377(4) -0.1740(3) -0.06920(15) 0.077(2) Uani 1 1 d GU . .
H42 H 0.3142 -0.1159 -0.0616 0.092 Uiso 1 1 calc R . .
C43 C 0.1097(3) -0.2431(3) -0.03652(14) 0.0559(19) Uani 1 1 d GU . .
C44 C 0.0734(4) -0.2226(3) -0.07583(13) 0.0614(19) Uani 1 1 d GU . .
H44 H 0.1246 -0.2109 -0.0916 0.074 Uiso 1 1 calc R . .
C45 C -0.0379(5) -0.2193(3) -0.09203(12) 0.073(2) Uani 1 1 d GU . .
H45 H -0.0627 -0.2053 -0.1189 0.088 Uiso 1 1 calc R . .
C46 C -0.1128(3) -0.2364(3) -0.06891(19) 0.088(3) Uani 1 1 d GU . .
H46 H -0.1888 -0.2342 -0.0800 0.105 Uiso 1 1 calc R . .
C47 C -0.0764(4) -0.2569(3) -0.02960(18) 0.087(3) Uani 1 1 d GU . .
H47 H -0.1276 -0.2686 -0.0138 0.104 Uiso 1 1 calc R . .
C48 C 0.0348(4) -0.2603(3) -0.01341(11) 0.071(2) Uani 1 1 d GU . .
H48 H 0.0597 -0.2743 0.0135 0.086 Uiso 1 1 calc R . .
C49 C 0.2810(5) -0.1503(3) 0.01256(12) 0.0578(19) Uani 1 1 d GU . .
C50 C 0.2086(3) -0.1096(4) 0.03240(15) 0.067(2) Uani 1 1 d GU . .
H50 H 0.1366 -0.1331 0.0294 0.080 Uiso 1 1 calc R . .
C51 C 0.2416(5) -0.0344(4) 0.05665(13) 0.076(2) Uani 1 1 d GU . .
H51 H 0.1921 -0.0066 0.0702 0.091 Uiso 1 1 calc R . .
C52 C 0.3470(6) 0.0000(3) 0.06106(13) 0.076(2) Uani 1 1 d GU . .
H52 H 0.3695 0.0513 0.0776 0.091 Uiso 1 1 calc R . .
C53 C 0.4194(4) -0.0408(4) 0.04122(16) 0.080(2) Uani 1 1 d GU . .
H53 H 0.4914 -0.0173 0.0442 0.096 Uiso 1 1 calc R . .
C54 C 0.3864(4) -0.1159(4) 0.01697(14) 0.069(2) Uani 1 1 d GU . .
H54 H 0.4359 -0.1438 0.0034 0.083 Uiso 1 1 calc R . .
B2 B 0.3209(6) -0.0912(6) -0.2632(2) 0.058(2) Uani 1 1 d . . .
C55 C 0.4477(3) -0.1029(3) -0.23787(16) 0.0563(19) Uani 1 1 d GU . .
C56 C 0.4797(5) -0.0720(3) -0.19966(16) 0.068(2) Uani 1 1 d GU . .
H56 H 0.4265 -0.0507 -0.1861 0.082 Uiso 1 1 calc R . .
C57 C 0.5895(6) -0.0722(3) -0.18123(12) 0.082(2) Uani 1 1 d GU . .
H57 H 0.6113 -0.0510 -0.1551 0.098 Uiso 1 1 calc R . .
C58 C 0.6673(4) -0.1034(4) -0.20100(19) 0.088(3) Uani 1 1 d GU . .
H58 H 0.7423 -0.1035 -0.1884 0.106 Uiso 1 1 calc R . .
C59 C 0.6353(4) -0.1343(3) -0.23921(19) 0.078(2) Uani 1 1 d GU . .
H59 H 0.6885 -0.1556 -0.2527 0.094 Uiso 1 1 calc R . .
C60 C 0.5256(5) -0.1341(3) -0.25765(12) 0.066(2) Uani 1 1 d GU . .
H60 H 0.5037 -0.1553 -0.2838 0.079 Uiso 1 1 calc R . .
C61 C 0.2877(3) -0.1859(3) -0.29167(16) 0.0521(18) Uani 1 1 d GU . .
C62 C 0.2847(3) -0.2698(4) -0.27274(12) 0.0626(19) Uani 1 1 d GU . .
H62 H 0.3028 -0.2725 -0.2451 0.075 Uiso 1 1 calc R . .
C63 C 0.2551(4) -0.3497(3) -0.2943(2) 0.079(2) Uani 1 1 d GU . .
H63 H 0.2531 -0.4070 -0.2813 0.095 Uiso 1 1 calc R . .
C64 C 0.2286(3) -0.3458(4) -0.3348(2) 0.084(3) Uani 1 1 d GU . .
H64 H 0.2084 -0.4005 -0.3495 0.100 Uiso 1 1 calc R . .
C65 C 0.2317(3) -0.2620(5) -0.35369(12) 0.078(2) Uani 1 1 d GU . .
H65 H 0.2135 -0.2593 -0.3814 0.094 Uiso 1 1 calc R . .
C66 C 0.2612(4) -0.1820(3) -0.33215(17) 0.066(2) Uani 1 1 d GU . .
H66 H 0.2633 -0.1247 -0.3451 0.079 Uiso 1 1 calc R . .
C67 C 0.3161(4) 0.0065(3) -0.29004(13) 0.0541(18) Uani 1 1 d GU . .
C68 C 0.2236(4) 0.0267(3) -0.31852(15) 0.066(2) Uani 1 1 d GU . .
H68 H 0.1633 -0.0145 -0.3231 0.080 Uiso 1 1 calc R . .
C69 C 0.2194(4) 0.1072(4) -0.34030(12) 0.081(2) Uani 1 1 d GU . .
H69 H 0.1562 0.1210 -0.3598 0.097 Uiso 1 1 calc R . .
C70 C 0.3076(5) 0.1675(3) -0.33361(14) 0.079(2) Uani 1 1 d GU . .
H70 H 0.3047 0.2225 -0.3485 0.095 Uiso 1 1 calc R . .
C71 C 0.4001(4) 0.1473(3) -0.30514(16) 0.068(2) Uani 1 1 d GU . .
H71 H 0.4604 0.1885 -0.3006 0.081 Uiso 1 1 calc R . .
C72 C 0.4043(3) 0.0668(4) -0.28335(12) 0.0558(18) Uani 1 1 d GU . .
H72 H 0.4675 0.0530 -0.2639 0.067 Uiso 1 1 calc R . .
C73 C 0.2293(4) -0.0853(4) -0.23375(14) 0.0577(19) Uani 1 1 d GU . .
C74 C 0.1370(5) -0.0299(3) -0.24367(14) 0.085(2) Uani 1 1 d GU . .
H74 H 0.1265 0.0078 -0.2663 0.102 Uiso 1 1 calc R . .
C75 C 0.0601(4) -0.0296(4) -0.2205(2) 0.112(3) Uani 1 1 d GU . .
H75 H -0.0030 0.0082 -0.2273 0.134 Uiso 1 1 calc R . .
C76 C 0.0755(5) -0.0848(5) -0.18740(17) 0.111(3) Uani 1 1 d GU . .
H76 H 0.0229 -0.0846 -0.1716 0.133 Uiso 1 1 calc R . .
C77 C 0.1677(5) -0.1402(4) -0.17747(12) 0.093(3) Uani 1 1 d GU . .
H77 H 0.1782 -0.1779 -0.1548 0.111 Uiso 1 1 calc R . .
C78 C 0.2446(4) -0.1404(3) -0.20065(15) 0.076(2) Uani 1 1 d GU . .
H78 H 0.3077 -0.1783 -0.1939 0.091 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 80.8(2) . . ?
N1 Cu1 N5 170.9(2) . . ?
N2 Cu1 N5 92.9(2) . . ?
N1 Cu1 N4 97.7(2) . . ?
N2 Cu1 N4 165.5(2) . . ?
N5 Cu1 N4 89.97(19) . . ?
N1 Cu1 N6 96.9(2) . . ?
N2 Cu1 N6 97.5(2) . . ?
N5 Cu1 N6 77.3(3) . . ?
N4 Cu1 N6 97.1(2) . . ?
N1 Cu1 N3 89.04(18) . . ?
N2 Cu1 N3 90.2(2) . . ?
N5 Cu1 N3 97.6(2) . . ?
N4 Cu1 N3 75.3(2) . . ?
N6 Cu1 N3 170.9(2) . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Cu1 127.2(4) . . ?
C5 N1 Cu1 114.2(4) . . ?
N1 C1 C2 122.0(6) . . ?
C3 C2 C1 119.0(6) . . ?
C4 C3 C2 119.1(7) . . ?
C5 C4 C3 119.5(6) . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 C6 115.5(6) . . ?
C4 C5 C6 122.6(6) . . ?
C10 N2 C6 117.6(5) . . ?
C10 N2 Cu1 128.2(5) . . ?
C6 N2 Cu1 113.9(4) . . ?
N2 C6 C7 121.8(6) . . ?
N2 C6 C5 115.1(6) . . ?
C7 C6 C5 123.1(6) . . ?
C6 C7 C8 118.6(6) . . ?
C9 C8 C7 119.9(6) . . ?
C8 C9 C10 117.4(7) . . ?
N2 C10 C9 124.5(7) . . ?
C11 N3 C15 117.1(6) . . ?
C11 N3 Cu1 130.0(6) . . ?
C15 N3 Cu1 108.4(4) . . ?
N3 C11 C12 123.4(8) . . ?
C13 C12 C11 118.2(8) . . ?
C14 C13 C12 120.2(9) . . ?
C13 C14 C15 119.2(8) . . ?
N3 C15 C14 121.9(6) . . ?
N3 C15 C16 115.6(7) . . ?
C14 C15 C16 122.5(8) . . ?
C16 N4 C20 118.5(6) . . ?
C16 N4 Cu1 118.3(4) . . ?
C20 N4 Cu1 121.8(5) . . ?
N4 C16 C17 121.6(6) . . ?
N4 C16 C15 117.9(6) . . ?
C17 C16 C15 120.5(7) . . ?
C18 C17 C16 119.2(7) . . ?
C19 C18 C17 119.0(7) . . ?
C18 C19 C20 119.0(6) . . ?
N4 C20 C19 122.5(7) . . ?
C21 N5 C25 119.1(6) . . ?
C21 N5 Cu1 122.7(5) . . ?
C25 N5 Cu1 117.9(5) . . ?
N5 C21 C22 122.1(7) . . ?
C23 C22 C21 119.4(8) . . ?
C22 C23 C24 119.3(8) . . ?
C23 C24 C25 118.9(7) . . ?
N5 C25 C24 121.2(7) . . ?
N5 C25 C26 116.4(7) . . ?
C24 C25 C26 122.5(8) . . ?
C30 N6 C26 118.3(6) . . ?
C30 N6 Cu1 129.4(5) . . ?
C26 N6 Cu1 112.3(5) . . ?
N6 C26 C27 121.5(7) . . ?
N6 C26 C25 115.6(7) . . ?
C27 C26 C25 122.8(8) . . ?
C28 C27 C26 120.5(8) . . ?
C27 C28 C29 118.1(8) . . ?
C30 C29 C28 118.2(7) . . ?
N6 C30 C29 123.3(7) . . ?
C31 B1 C43 108.9(5) . . ?
C31 B1 C37 109.9(5) . . ?
C43 B1 C37 107.9(5) . . ?
C31 B1 C49 108.6(5) . . ?
C43 B1 C49 111.0(5) . . ?
C37 B1 C49 110.5(5) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 B1 120.3(5) . . ?
C36 C31 B1 119.6(5) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 B1 120.8(5) . . ?
C42 C37 B1 119.2(5) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 B1 122.1(4) . . ?
C48 C43 B1 117.9(4) . . ?
C45 C44 C43 120.0 . . ?
C46 C45 C44 120.0 . . ?
C47 C46 C45 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 B1 120.2(4) . . ?
C54 C49 B1 119.7(4) . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C55 B2 C67 107.4(5) . . ?
C55 B2 C61 108.6(5) . . ?
C67 B2 C61 111.9(5) . . ?
C55 B2 C73 111.9(5) . . ?
C67 B2 C73 110.3(5) . . ?
C61 B2 C73 106.7(5) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 B2 122.0(5) . . ?
C60 C55 B2 117.5(5) . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B2 117.0(5) . . ?
C66 C61 B2 123.0(5) . . ?
C63 C62 C61 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 B2 120.0(5) . . ?
C72 C67 B2 120.0(5) . . ?
C69 C68 C67 120.0 . . ?
C68 C69 C70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C67 120.0 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 B2 120.7(5) . . ?
C78 C73 B2 119.2(5) . . ?
C75 C74 C73 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C77 C78 C73 120.0 . . ?
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 N1 2.004(5) . ?
Cu1 N2 2.029(5) . ?
Cu1 N5 2.032(5) . ?
Cu1 N4 2.079(5) . ?
Cu1 N6 2.214(6) . ?
Cu1 N3 2.378(6) . ?
N1 C1 1.334(7) . ?
N1 C5 1.346(7) . ?
C1 C2 1.374(8) . ?
C2 C3 1.374(8) . ?
C3 C4 1.367(8) . ?
C4 C5 1.361(8) . ?
C5 C6 1.468(8) . ?
N2 C10 1.321(7) . ?
N2 C6 1.335(7) . ?
C6 C7 1.378(8) . ?
C7 C8 1.384(9) . ?
C8 C9 1.349(8) . ?
C9 C10 1.374(8) . ?
N3 C11 1.341(8) . ?
N3 C15 1.340(8) . ?
C11 C12 1.372(10) . ?
C12 C13 1.352(11) . ?
C13 C14 1.353(10) . ?
C14 C15 1.382(9) . ?
C15 C16 1.483(8) . ?
N4 C16 1.325(7) . ?
N4 C20 1.335(7) . ?
C16 C17 1.387(8) . ?
C17 C18 1.368(8) . ?
C18 C19 1.359(9) . ?
C19 C20 1.372(8) . ?
N5 C21 1.323(8) . ?
N5 C25 1.334(8) . ?
C21 C22 1.375(9) . ?
C22 C23 1.352(10) . ?
C23 C24 1.369(9) . ?
C24 C25 1.389(9) . ?
C25 C26 1.487(9) . ?
N6 C30 1.316(8) . ?
N6 C26 1.334(8) . ?
C26 C27 1.370(9) . ?
C27 C28 1.357(9) . ?
C28 C29 1.382(9) . ?
C29 C30 1.377(9) . ?
B1 C31 1.677(9) . ?
B1 C43 1.682(8) . ?
B1 C37 1.688(7) . ?
B1 C49 1.707(9) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
B2 C55 1.656(9) . ?
B2 C67 1.696(9) . ?
B2 C61 1.697(9) . ?
B2 C73 1.706(8) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
