#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:38:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179120 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308202.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_4308202
loop_
_publ_author_name
'Phalguni Chaudhuri'
'Rita Wagner'
'Thomas Weyhermüller'
_publ_section_title
;
Ferromagnetic vs Antiferromagnetic Coupling in Bis(μ-phenoxo)dicopper(II)
Complexes. Tuning of the Nature of Exchange Coupling by Remote Ligand
Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5134
_journal_page_last               5136
_journal_paper_doi               10.1021/ic070238p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C62 H94 Cu2 N2 O4'
_chemical_formula_weight         1058.47
_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_creation_method           SHELXL
_cell_angle_alpha                93.970(10)
_cell_angle_beta                 94.920(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0842(6)
_cell_length_b                   10.7271(6)
_cell_length_c                   27.6144(14)
_cell_measurement_reflns_used    73727
_cell_measurement_temperature    100(2)
_cell_volume                     2969.0(3)
_computing_cell_refinement       'DENZO, Nonius Collect'
_computing_data_collection       'DENZO, Nonius Collect'
_computing_data_reduction        'DENZO, Nonius Collect'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method
'896 frames at 0.9 deg stepwise rotation in omega and phi, 54 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 60 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            73727
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         22472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0332P)²+1.6739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0932
_refine_ls_wR_factor_obs         0.0896
_reflns_number_observed          19939
_reflns_number_total             22513
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic070238p-file001_2.cif
_cod_data_source_block           t-Bu
_cod_depositor_comments
;
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.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+1.6739P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+1.6739P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4308202
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.488775(13) 0.277911(12) 1.262551(5) 0.01136(3) Uani 1 d . .
Cu2 Cu 0.468078(13) 0.520307(12) 1.242873(5) 0.01183(3) Uani 1 d . .
O1 O 0.50912(8) 0.19937(8) 1.32002(3) 0.01627(15) Uani 1 d . .
C1 C 0.42162(10) 0.12731(10) 1.33881(4) 0.0125(2) Uani 1 d . .
C2 C 0.46321(10) 0.05400(10) 1.37828(4) 0.0124(2) Uani 1 d . .
C3 C 0.36715(10) -0.01293(10) 1.39936(4) 0.0134(2) Uani 1 d . .
H3 H 0.39529(10) -0.05951(10) 1.42638(4) 0.016 Uiso 1 calc R .
C4 C 0.23181(10) -0.01550(10) 1.38305(4) 0.0134(2) Uani 1 d . .
C5 C 0.19448(10) 0.05205(11) 1.34272(4) 0.0144(2) Uani 1 d . .
H5 H 0.10401(10) 0.05034(11) 1.32985(4) 0.017 Uiso 1 calc R .
C6 C 0.28611(10) 0.12197(10) 1.32079(4) 0.0130(2) Uani 1 d . .
C7 C 0.23598(10) 0.19721(11) 1.27908(4) 0.0143(2) Uani 1 d . .
H7A H 0.14470(10) 0.16847(11) 1.26754(4) 0.017 Uiso 1 calc R .
H7B H 0.23030(10) 0.28582(11) 1.29134(4) 0.017 Uiso 1 calc R .
N8 N 0.31890(9) 0.19001(9) 1.23668(3) 0.0128(2) Uani 1 d . .
C9 C 0.25032(11) 0.26473(11) 1.19808(4) 0.0160(2) Uani 1 d . .
H9A H 0.23657(11) 0.35077(11) 1.21207(4) 0.019 Uiso 1 calc R .
H9B H 0.16161(11) 0.22735(11) 1.18802(4) 0.019 Uiso 1 calc R .
C10 C 0.32639(12) 0.27083(11) 1.15386(4) 0.0169(2) Uani 1 d . .
C11 C 0.26572(13) 0.23181(11) 1.10791(4) 0.0203(2) Uani 1 d . .
H11 H 0.17727(13) 0.19998(11) 1.10508(4) 0.024 Uiso 1 calc R .
C12 C 0.33294(14) 0.23892(12) 1.06630(4) 0.0212(2) Uani 1 d . .
C13 C 0.46512(14) 0.28056(12) 1.07276(4) 0.0209(2) Uani 1 d . .
H13 H 0.51306(14) 0.28249(12) 1.04466(4) 0.025 Uiso 1 calc R .
C14 C 0.53141(13) 0.31955(11) 1.11785(4) 0.0176(2) Uani 1 d . .
O15 O 0.51082(8) 0.36050(7) 1.20426(3) 0.01406(14) Uani 1 d . .
C15 C 0.45664(12) 0.31812(10) 1.15902(4) 0.0153(2) Uani 1 d . .
C16 C 0.61114(10) 0.04940(10) 1.39689(4) 0.0145(2) Uani 1 d . .
C17 C 0.65992(11) 0.18032(11) 1.41740(4) 0.0177(2) Uani 1 d . .
H17A H 0.6452(10) 0.2396(2) 1.39204(13) 0.027 Uiso 1 calc R .
H17B H 0.7551(3) 0.1772(2) 1.4279(4) 0.027 Uiso 1 calc R .
H17C H 0.6104(8) 0.2074(4) 1.4453(2) 0.027 Uiso 1 calc R .
C18 C 0.63620(12) -0.04061(13) 1.43758(5) 0.0224(2) Uani 1 d . .
H18A H 0.7316(2) -0.0424(8) 1.4478(3) 0.034 Uiso 1 calc R .
H18B H 0.6058(11) -0.1247(3) 1.42545(14) 0.034 Uiso 1 calc R .
H18C H 0.5872(9) -0.0121(6) 1.4654(2) 0.034 Uiso 1 calc R .
C19 C 0.69285(11) 0.00090(12) 1.35477(5) 0.0195(2) Uani 1 d . .
H19A H 0.6758(9) 0.0534(6) 1.3273(2) 0.029 Uiso 1 calc R .
H19B H 0.6667(8) -0.0855(4) 1.3445(3) 0.029 Uiso 1 calc R .
H19C H 0.78784(13) 0.0041(10) 1.36582(13) 0.029 Uiso 1 calc R .
C20 C 0.12694(11) -0.08267(10) 1.40883(4) 0.0148(2) Uani 1 d . .
C21 C 0.03393(12) -0.16360(12) 1.37226(5) 0.0203(2) Uani 1 d . .
H21A H 0.0856(2) -0.2293(7) 1.3563(3) 0.030 Uiso 1 calc R .
H21B H -0.0082(9) -0.1112(2) 1.3477(2) 0.030 Uiso 1 calc R .
H21C H -0.0348(7) -0.2018(9) 1.38954(8) 0.030 Uiso 1 calc R .
C22 C 0.18962(13) -0.16842(14) 1.44655(6) 0.0284(3) Uani 1 d . .
H22A H 0.2478(10) -0.2288(8) 1.43070(11) 0.043 Uiso 1 calc R .
H22B H 0.11920(14) -0.2132(9) 1.4607(3) 0.043 Uiso 1 calc R .
H22C H 0.2419(11) -0.1181(2) 1.4724(2) 0.043 Uiso 1 calc R .
C23 C 0.04406(13) 0.01634(12) 1.43513(5) 0.0214(2) Uani 1 d . .
H23A H -0.0261(7) -0.02484(13) 1.4508(4) 0.032 Uiso 1 calc R .
H23B H 0.0036(9) 0.0722(7) 1.41151(8) 0.032 Uiso 1 calc R .
H23C H 0.1017(3) 0.0649(7) 1.4599(3) 0.032 Uiso 1 calc R .
C24 C 0.33659(13) 0.05863(11) 1.21809(4) 0.0185(2) Uani 1 d . .
H24A H 0.3879(9) 0.05671(12) 1.1895(2) 0.028 Uiso 1 calc R .
H24B H 0.24921(13) 0.0198(3) 1.2090(4) 0.028 Uiso 1 calc R .
H24C H 0.3844(10) 0.0125(3) 1.24352(14) 0.028 Uiso 1 calc R .
C25 C 0.2682(2) 0.20453(12) 1.01472(4) 0.0252(3) Uani 1 d . .
C26 C 0.2693(2) 0.32149(14) 0.98518(5) 0.0362(4) Uani 1 d . .
H26A H 0.2282(13) 0.3011(4) 0.9521(2) 0.054 Uiso 1 calc R .
H26B H 0.3614(2) 0.3491(8) 0.9835(4) 0.054 Uiso 1 calc R .
H26C H 0.2192(12) 0.3885(5) 1.0011(3) 0.054 Uiso 1 calc R .
C27 C 0.3473(2) 0.09992(13) 0.98987(5) 0.0295(3) Uani 1 d . .
H27A H 0.3045(8) 0.0773(9) 0.9572(2) 0.044 Uiso 1 calc R .
H27B H 0.3496(11) 0.0267(4) 1.0093(3) 0.044 Uiso 1 calc R .
H27C H 0.4384(4) 0.1290(4) 0.9872(4) 0.044 Uiso 1 calc R .
C28 C 0.1243(2) 0.1592(2) 1.01501(5) 0.0346(3) Uani 1 d . .
H28A H 0.0879(5) 0.1362(13) 0.98155(7) 0.052 Uiso 1 calc R .
H28B H 0.0707(4) 0.2262(5) 1.0292(5) 0.052 Uiso 1 calc R .
H28C H 0.1223(2) 0.0863(8) 1.0344(4) 0.052 Uiso 1 calc R .
C29 C 0.67827(13) 0.36103(12) 1.12214(4) 0.0208(2) Uani 1 d . .
C30 C 0.7395(2) 0.3460(2) 1.07287(5) 0.0316(3) Uani 1 d . .
H30A H 0.8332(4) 0.3719(12) 1.07731(11) 0.047 Uiso 1 calc R .
H30B H 0.6911(9) 0.3982(10) 1.0496(2) 0.047 Uiso 1 calc R .
H30C H 0.7333(12) 0.2582(3) 1.0603(2) 0.047 Uiso 1 calc R .
C31 C 0.69184(14) 0.49939(13) 1.14034(5) 0.0252(2) Uani 1 d . .
H31A H 0.7858(2) 0.5244(3) 1.1426(4) 0.038 Uiso 1 calc R .
H31B H 0.6581(11) 0.5115(2) 1.1726(2) 0.038 Uiso 1 calc R .
H31C H 0.6404(10) 0.5505(2) 1.1175(2) 0.038 Uiso 1 calc R .
C32 C 0.76031(15) 0.27939(14) 1.15730(5) 0.0278(3) Uani 1 d . .
H32A H 0.8538(3) 0.3058(8) 1.1599(4) 0.042 Uiso 1 calc R .
H32B H 0.7531(10) 0.1916(2) 1.1449(2) 0.042 Uiso 1 calc R .
H32C H 0.7262(8) 0.2888(9) 1.18952(13) 0.042 Uiso 1 calc R .
O41 O 0.58988(8) 0.43612(7) 1.28732(3) 0.01197(13) Uani 1 d . .
C41 C 0.62630(10) 0.47748(9) 1.33441(4) 0.0115(2) Uani 1 d . .
C42 C 0.75952(10) 0.46714(10) 1.35464(4) 0.0123(2) Uani 1 d . .
C43 C 0.78697(10) 0.50732(10) 1.40366(4) 0.0131(2) Uani 1 d . .
H43 H 0.87540(10) 0.49849(10) 1.41782(4) 0.016 Uiso 1 calc R .
C44 C 0.69262(10) 0.55981(10) 1.43332(4) 0.0121(2) Uani 1 d . .
C45 C 0.56428(10) 0.57452(10) 1.41160(4) 0.0130(2) Uani 1 d . .
H45 H 0.49841(10) 0.61311(10) 1.43010(4) 0.016 Uiso 1 calc R .
C46 C 0.53107(10) 0.53320(10) 1.36289(4) 0.0120(2) Uani 1 d . .
C47 C 0.39040(10) 0.54474(11) 1.34111(4) 0.0137(2) Uani 1 d . .
H47A H 0.35224(10) 0.45987(11) 1.33359(4) 0.016 Uiso 1 calc R .
H47B H 0.33739(10) 0.58814(11) 1.36565(4) 0.016 Uiso 1 calc R .
N48 N 0.37699(9) 0.61394(9) 1.29573(3) 0.0124(2) Uani 1 d . .
C49 C 0.23326(11) 0.61060(11) 1.27760(4) 0.0154(2) Uani 1 d . .
H49A H 0.18098(11) 0.64391(11) 1.30431(4) 0.018 Uiso 1 calc R .
H49B H 0.20624(11) 0.52228(11) 1.26975(4) 0.018 Uiso 1 calc R .
C50 C 0.19682(11) 0.68231(11) 1.23360(4) 0.0158(2) Uani 1 d . .
C51 C 0.07986(12) 0.75209(11) 1.23294(4) 0.0178(2) Uani 1 d . .
H51 H 0.03324(12) 0.76006(11) 1.26145(4) 0.021 Uiso 1 calc R .
C52 C 0.02944(12) 0.81029(11) 1.19186(4) 0.0188(2) Uani 1 d . .
C53 C 0.10708(13) 0.80181(11) 1.15210(4) 0.0201(2) Uani 1 d . .
H53 H 0.07630(13) 0.84304(11) 1.12395(4) 0.024 Uiso 1 calc R .
C54 C 0.22729(13) 0.73644(11) 1.15115(4) 0.0187(2) Uani 1 d . .
O55 O 0.38018(9) 0.59891(8) 1.19199(3) 0.0192(2) Uani 1 d . .
C55 C 0.27161(12) 0.67058(11) 1.19269(4) 0.0166(2) Uani 1 d . .
C56 C 0.87097(10) 0.41762(11) 1.32403(4) 0.0146(2) Uani 1 d . .
C57 C 0.88072(12) 0.49971(13) 1.28098(5) 0.0219(2) Uani 1 d . .
H57A H 0.9536(7) 0.4701(7) 1.2620(2) 0.033 Uiso 1 calc R .
H57B H 0.8979(11) 0.5866(2) 1.29335(5) 0.033 Uiso 1 calc R .
H57C H 0.7968(4) 0.4948(9) 1.2602(2) 0.033 Uiso 1 calc R .
C58 C 0.84523(12) 0.28078(12) 1.30527(5) 0.0212(2) Uani 1 d . .
H58A H 0.9162(6) 0.2524(3) 1.2851(3) 0.032 Uiso 1 calc R .
H58B H 0.7593(5) 0.2740(2) 1.2858(3) 0.032 Uiso 1 calc R .
H58C H 0.8438(11) 0.2287(2) 1.33300(5) 0.032 Uiso 1 calc R .
C59 C 1.00730(11) 0.42225(13) 1.35389(5) 0.0213(2) Uani 1 d . .
H59A H 1.0762(2) 0.3922(10) 1.33304(12) 0.032 Uiso 1 calc R .
H59B H 1.0049(4) 0.3690(8) 1.3812(2) 0.032 Uiso 1 calc R .
H59C H 1.0276(5) 0.5085(2) 1.3664(4) 0.032 Uiso 1 calc R .
C60 C 0.73396(11) 0.59593(10) 1.48730(4) 0.0137(2) Uani 1 d . .
C61 C 0.85723(12) 0.68166(12) 1.49201(5) 0.0195(2) Uani 1 d . .
H61A H 0.9299(4) 0.6388(4) 1.4764(4) 0.029 Uiso 1 calc R .
H61B H 0.8848(7) 0.7020(8) 1.52656(5) 0.029 Uiso 1 calc R .
H61C H 0.8356(3) 0.7588(5) 1.4761(4) 0.029 Uiso 1 calc R .
C62 C 0.62383(12) 0.66357(11) 1.51348(4) 0.0179(2) Uani 1 d . .
H62A H 0.6569(4) 0.6878(9) 1.54723(12) 0.027 Uiso 1 calc R .
H62B H 0.5468(4) 0.6077(4) 1.5132(3) 0.027 Uiso 1 calc R .
H62C H 0.5973(8) 0.7384(6) 1.4967(2) 0.027 Uiso 1 calc R .
C63 C 0.76952(13) 0.47577(11) 1.51299(4) 0.0193(2) Uani 1 d . .
H63A H 0.8425(8) 0.4331(6) 1.4975(3) 0.029 Uiso 1 calc R .
H63B H 0.6915(3) 0.4205(5) 1.5104(4) 0.029 Uiso 1 calc R .
H63C H 0.7972(11) 0.49736(14) 1.54744(10) 0.029 Uiso 1 calc R .
C64 C 0.42562(12) 0.74418(11) 1.30570(4) 0.0184(2) Uani 1 d . .
H64A H 0.4196(10) 0.7866(3) 1.27528(8) 0.028 Uiso 1 calc R .
H64B H 0.5185(4) 0.74381(11) 1.3194(4) 0.028 Uiso 1 calc R .
H64C H 0.3710(7) 0.7884(3) 1.3290(3) 0.028 Uiso 1 calc R .
C65 C -0.10300(12) 0.88128(11) 1.19189(5) 0.0207(2) Uani 1 d . .
C66 C -0.0819(2) 1.00788(13) 1.22038(6) 0.0307(3) Uani 1 d . .
H66A H -0.0441(13) 0.99538(15) 1.2536(2) 0.046 Uiso 1 calc R .
H66B H -0.1675(2) 1.0508(6) 1.2217(4) 0.046 Uiso 1 calc R .
H66C H -0.0207(11) 1.0587(5) 1.2042(3) 0.046 Uiso 1 calc R .
C67 C -0.2067(2) 0.8094(2) 1.21783(8) 0.0418(4) Uani 1 d . .
H67A H -0.2194(11) 0.7252(5) 1.2020(4) 0.063 Uiso 1 calc R .
H67B H -0.2916(5) 0.8540(8) 1.2158(5) 0.063 Uiso 1 calc R .
H67C H -0.1747(7) 0.8037(13) 1.2521(2) 0.063 Uiso 1 calc R .
C68 C -0.1640(2) 0.9008(2) 1.14069(6) 0.0447(5) Uani 1 d . .
H68A H -0.1720(15) 0.8201(3) 1.1217(2) 0.067 Uiso 1 calc R .
H68B H -0.1069(8) 0.9568(12) 1.1250(2) 0.067 Uiso 1 calc R .
H68C H -0.2524(7) 0.9379(14) 1.14242(7) 0.067 Uiso 1 calc R .
C69 C 0.30873(15) 0.73255(12) 1.10666(4) 0.0235(2) Uani 1 d . .
C70 C 0.4498(2) 0.78333(14) 1.12177(5) 0.0288(3) Uani 1 d . .
H70A H 0.5037(4) 0.7736(11) 1.09388(14) 0.043 Uiso 1 calc R .
H70B H 0.4906(5) 0.7367(8) 1.1484(3) 0.043 Uiso 1 calc R .
H70C H 0.4451(2) 0.8720(3) 1.1326(4) 0.043 Uiso 1 calc R .
C71 C 0.3149(2) 0.59731(13) 1.08390(5) 0.0300(3) Uani 1 d . .
H71A H 0.3679(11) 0.5955(2) 1.0557(3) 0.045 Uiso 1 calc R .
H71B H 0.2245(2) 0.5672(5) 1.0734(4) 0.045 Uiso 1 calc R .
H71C H 0.3560(12) 0.5434(3) 1.1081(2) 0.045 Uiso 1 calc R .
C72 C 0.2467(2) 0.8133(2) 1.06670(5) 0.0356(4) Uani 1 d . .
H72A H 0.3032(8) 0.8106(11) 1.0395(2) 0.053 Uiso 1 calc R .
H72B H 0.2394(13) 0.8998(3) 1.0801(2) 0.053 Uiso 1 calc R .
H72C H 0.1579(6) 0.7808(8) 1.0551(4) 0.053 Uiso 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'
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'
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
O1 Cu1 O15 167.01(4) . . ?
O1 Cu1 N8 95.94(4) . . ?
O15 Cu1 N8 95.22(4) . . ?
O1 Cu1 O41 96.65(4) . . ?
O15 Cu1 O41 76.56(3) . . ?
N8 Cu1 O41 150.57(4) . . ?
O1 Cu1 Cu2 132.73(3) . . ?
O15 Cu1 Cu2 48.41(3) . . ?
N8 Cu1 Cu2 108.36(3) . . ?
O41 Cu1 Cu2 45.54(2) . . ?
O55 Cu2 O41 168.06(4) . . ?
O55 Cu2 N48 95.84(4) . . ?
O41 Cu2 N48 94.38(4) . . ?
O55 Cu2 O15 97.11(4) . . ?
O41 Cu2 O15 76.45(3) . . ?
N48 Cu2 O15 151.70(4) . . ?
O55 Cu2 Cu1 132.32(3) . . ?
O41 Cu2 Cu1 48.54(2) . . ?
N48 Cu2 Cu1 109.11(3) . . ?
O15 Cu2 Cu1 45.25(2) . . ?
C1 O1 Cu1 128.16(7) . . ?
O1 C1 C6 121.69(9) . . ?
O1 C1 C2 120.18(9) . . ?
C6 C1 C2 118.13(9) . . ?
C3 C2 C1 118.54(9) . . ?
C3 C2 C16 121.30(9) . . ?
C1 C2 C16 120.16(9) . . ?
C2 C3 C4 123.90(10) . . ?
C5 C4 C3 116.48(10) . . ?
C5 C4 C20 120.55(9) . . ?
C3 C4 C20 122.90(9) . . ?
C6 C5 C4 121.88(10) . . ?
C5 C6 C1 120.93(10) . . ?
C5 C6 C7 118.32(9) . . ?
C1 C6 C7 120.67(9) . . ?
N8 C7 C6 115.14(9) . . ?
C24 N8 C7 111.10(9) . . ?
C24 N8 C9 110.96(9) . . ?
C7 N8 C9 107.52(8) . . ?
C24 N8 Cu1 114.25(7) . . ?
C7 N8 Cu1 103.97(6) . . ?
C9 N8 Cu1 108.62(7) . . ?
N8 C9 C10 113.39(9) . . ?
C11 C10 C15 120.66(11) . . ?
C11 C10 C9 119.78(11) . . ?
C15 C10 C9 119.55(10) . . ?
C12 C11 C10 120.93(12) . . ?
C11 C12 C13 117.20(11) . . ?
C11 C12 C25 123.00(13) . . ?
C13 C12 C25 119.79(12) . . ?
C14 C13 C12 124.33(11) . . ?
C13 C14 C15 116.62(12) . . ?
C13 C14 C29 121.25(11) . . ?
C15 C14 C29 122.13(10) . . ?
C15 O15 Cu1 123.82(7) . . ?
C15 O15 Cu2 127.69(7) . . ?
Cu1 O15 Cu2 86.34(3) . . ?
O15 C15 C10 119.07(10) . . ?
O15 C15 C14 120.85(11) . . ?
C10 C15 C14 120.06(10) . . ?
C18 C16 C2 112.02(9) . . ?
C18 C16 C17 107.87(10) . . ?
C2 C16 C17 110.07(9) . . ?
C18 C16 C19 106.86(10) . . ?
C2 C16 C19 109.29(9) . . ?
C17 C16 C19 110.70(9) . . ?
C4 C20 C22 112.25(9) . . ?
C4 C20 C23 108.28(9) . . ?
C22 C20 C23 108.43(11) . . ?
C4 C20 C21 111.32(9) . . ?
C22 C20 C21 107.50(10) . . ?
C23 C20 C21 108.98(10) . . ?
C28 C25 C27 108.00(12) . . ?
C28 C25 C12 112.25(12) . . ?
C27 C25 C12 109.88(11) . . ?
C28 C25 C26 108.83(13) . . ?
C27 C25 C26 109.39(12) . . ?
C12 C25 C26 108.45(11) . . ?
C31 C29 C14 110.55(10) . . ?
C31 C29 C30 107.33(11) . . ?
C14 C29 C30 112.10(11) . . ?
C31 C29 C32 110.14(12) . . ?
C14 C29 C32 109.62(11) . . ?
C30 C29 C32 107.02(11) . . ?
C41 O41 Cu2 125.11(7) . . ?
C41 O41 Cu1 128.15(7) . . ?
Cu2 O41 Cu1 85.92(3) . . ?
O41 C41 C46 119.45(9) . . ?
O41 C41 C42 121.00(9) . . ?
C46 C41 C42 119.54(9) . . ?
C43 C42 C41 117.20(9) . . ?
C43 C42 C56 120.77(9) . . ?
C41 C42 C56 122.01(9) . . ?
C42 C43 C44 124.28(10) . . ?
C45 C44 C43 116.98(9) . . ?
C45 C44 C60 123.66(9) . . ?
C43 C44 C60 119.35(9) . . ?
C44 C45 C46 120.88(10) . . ?
C45 C46 C41 120.99(9) . . ?
C45 C46 C47 119.72(9) . . ?
C41 C46 C47 119.26(9) . . ?
N48 C47 C46 114.16(9) . . ?
C64 N48 C49 111.08(9) . . ?
C64 N48 C47 110.85(9) . . ?
C49 N48 C47 107.13(8) . . ?
C64 N48 Cu2 112.92(7) . . ?
C49 N48 Cu2 104.44(7) . . ?
C47 N48 Cu2 110.08(6) . . ?
N48 C49 C50 115.65(9) . . ?
C51 C50 C55 121.13(10) . . ?
C51 C50 C49 117.61(10) . . ?
C55 C50 C49 121.02(10) . . ?
C52 C51 C50 122.09(11) . . ?
C51 C52 C53 116.18(11) . . ?
C51 C52 C65 120.44(11) . . ?
C53 C52 C65 123.36(11) . . ?
C52 C53 C54 124.24(11) . . ?
C53 C54 C55 118.11(11) . . ?
C53 C54 C69 121.63(10) . . ?
C55 C54 C69 120.25(11) . . ?
C55 O55 Cu2 128.31(8) . . ?
O55 C55 C50 121.69(10) . . ?
O55 C55 C54 120.27(11) . . ?
C50 C55 C54 118.03(10) . . ?
C42 C56 C58 111.15(9) . . ?
C42 C56 C57 109.20(9) . . ?
C58 C56 C57 110.15(10) . . ?
C42 C56 C59 111.71(9) . . ?
C58 C56 C59 107.00(10) . . ?
C57 C56 C59 107.56(10) . . ?
C62 C60 C44 112.95(9) . . ?
C62 C60 C61 108.22(9) . . ?
C44 C60 C61 109.97(9) . . ?
C62 C60 C63 108.43(9) . . ?
C44 C60 C63 108.47(9) . . ?
C61 C60 C63 108.72(9) . . ?
C68 C65 C66 109.38(12) . . ?
C68 C65 C52 112.43(12) . . ?
C66 C65 C52 109.91(10) . . ?
C68 C65 C67 107.40(14) . . ?
C66 C65 C67 106.52(13) . . ?
C52 C65 C67 111.01(11) . . ?
C54 C69 C70 109.88(11) . . ?
C54 C69 C72 112.06(11) . . ?
C70 C69 C72 107.34(13) . . ?
C54 C69 C71 109.99(11) . . ?
C70 C69 C71 110.33(12) . . ?
C72 C69 C71 107.18(11) . . ?
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 O1 1.8439(8) . ?
Cu1 O15 1.9195(8) . ?
Cu1 N8 2.0077(10) . ?
Cu1 O41 2.0267(8) . ?
Cu1 Cu2 2.6974(3) . ?
Cu2 O55 1.8496(9) . ?
Cu2 O41 1.9302(8) . ?
Cu2 N48 2.0025(9) . ?
Cu2 O15 2.0217(8) . ?
O1 C1 1.3339(13) . ?
C1 C6 1.4134(14) . ?
C1 C2 1.4222(14) . ?
C2 C3 1.3954(15) . ?
C2 C16 1.5375(15) . ?
C3 C4 1.3997(15) . ?
C4 C5 1.3953(15) . ?
C4 C20 1.531(2) . ?
C5 C6 1.394(2) . ?
C6 C7 1.5040(15) . ?
C7 N8 1.4938(14) . ?
N8 C24 1.4822(15) . ?
N8 C9 1.4996(14) . ?
C9 C10 1.502(2) . ?
C10 C11 1.397(2) . ?
C10 C15 1.400(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.399(2) . ?
C12 C25 1.536(2) . ?
C13 C14 1.399(2) . ?
C14 C15 1.418(2) . ?
C14 C29 1.539(2) . ?
O15 C15 1.3675(13) . ?
C16 C18 1.536(2) . ?
C16 C17 1.542(2) . ?
C16 C19 1.544(2) . ?
C20 C22 1.533(2) . ?
C20 C23 1.533(2) . ?
C20 C21 1.539(2) . ?
C25 C28 1.531(2) . ?
C25 C27 1.534(2) . ?
C25 C26 1.544(2) . ?
C29 C31 1.536(2) . ?
C29 C30 1.540(2) . ?
C29 C32 1.541(2) . ?
O41 C41 1.3642(12) . ?
C41 C46 1.4009(14) . ?
C41 C42 1.4173(14) . ?
C42 C43 1.3964(15) . ?
C42 C56 1.5364(15) . ?
C43 C44 1.4011(15) . ?
C44 C45 1.3927(14) . ?
C44 C60 1.5360(15) . ?
C45 C46 1.3994(15) . ?
C46 C47 1.5011(14) . ?
C47 N48 1.4966(14) . ?
N48 C64 1.4805(15) . ?
N48 C49 1.4919(14) . ?
C49 C50 1.502(2) . ?
C50 C51 1.396(2) . ?
C50 C55 1.410(2) . ?
C51 C52 1.391(2) . ?
C52 C53 1.400(2) . ?
C52 C65 1.537(2) . ?
C53 C54 1.402(2) . ?
C54 C55 1.428(2) . ?
C54 C69 1.533(2) . ?
O55 C55 1.3385(14) . ?
C56 C58 1.537(2) . ?
C56 C57 1.537(2) . ?
C56 C59 1.540(2) . ?
C60 C62 1.532(2) . ?
C60 C61 1.537(2) . ?
C60 C63 1.542(2) . ?
C65 C68 1.521(2) . ?
C65 C66 1.527(2) . ?
C65 C67 1.551(2) . ?
C69 C70 1.537(2) . ?
C69 C72 1.541(2) . ?
C69 C71 1.544(2) . ?
