#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207091.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_7207091
loop_
_publ_author_name
'Jin, Rui-Fang'
'Yang, Shi-Yao'
'Li, Hui-Min'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Effect of ionic radius on the assemblies of first row transition
 metal--5-tert-butylisophthalates--(2,2′-bipyridine or
 phenanthroline) coordination compounds
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1301
_journal_paper_doi               10.1039/c1ce05959a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C44 H40 Cu2 N4 O8'
_chemical_formula_sum            'C44 H40 Cu2 N4 O8'
_chemical_formula_weight         879.88
_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                 131.266(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7048(6)
_cell_length_b                   13.1186(5)
_cell_length_c                   26.8081(8)
_cell_measurement_reflns_used    8148
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.5424
_cell_measurement_theta_min      2.2312
_cell_volume                     3887.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32905
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.8190
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9245
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0767P)²+4.9152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                8009
_reflns_number_total             9245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05959a.txt
_cod_data_source_block           CuBpy1-[Cu(bpy)(tbip)]n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_cell_volume        3887.1(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7207091
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
Cu1 Cu 0.45320(4) 0.08482(4) 0.70495(2) 0.02994(13) Uani 1 1 d .
Cu2 Cu 0.19904(4) 0.47704(3) 0.34566(2) 0.02915(13) Uani 1 1 d .
N1 N 0.4747(3) 0.1787(2) 0.77120(14) 0.0312(6) Uani 1 1 d .
N2 N 0.2927(3) 0.0683(2) 0.67951(15) 0.0320(7) Uani 1 1 d .
N3 N 0.1875(3) 0.5871(2) 0.28963(15) 0.0307(6) Uani 1 1 d .
N4 N 0.3704(3) 0.4761(2) 0.38350(16) 0.0332(7) Uani 1 1 d .
O1 O 0.6260(2) 0.0661(2) 0.75299(13) 0.0378(6) Uani 1 1 d .
O2 O 0.5672(2) -0.0578(2) 0.78083(14) 0.0438(7) Uani 1 1 d .
O3 O 1.0315(2) 0.0042(2) 0.81117(13) 0.0338(6) Uani 1 1 d .
O4 O 1.1641(2) -0.0854(2) 0.90073(14) 0.0437(7) Uani 1 1 d .
O5 O 0.3944(3) 0.0380(2) 0.61884(13) 0.0355(6) Uani 1 1 d .
O6 O 0.4045(3) 0.2045(2) 0.61532(14) 0.0453(7) Uani 1 1 d .
O7 O 0.2273(3) 0.3622(2) 0.39923(15) 0.0423(7) Uani 1 1 d .
O8 O 0.1718(3) 0.2665(2) 0.31497(14) 0.0467(7) Uani 1 1 d .
C1 C 0.7730(3) -0.0562(3) 0.83056(17) 0.0296(7) Uani 1 1 d .
C2 C 0.8520(3) -0.0350(3) 0.82048(17) 0.0293(7) Uani 1 1 d .
H2A H 0.8273 0.0047 0.7847 0.035 Uiso 1 1 calc R
C3 C 0.9683(3) -0.0737(3) 0.86454(17) 0.0285(7) Uani 1 1 d .
C4 C 1.0051(3) -0.1289(3) 0.91934(18) 0.0331(8) Uani 1 1 d .
H4A H 1.0837 -0.1542 0.9488 0.040 Uiso 1 1 calc R
C5 C 0.9291(3) -0.1477(3) 0.93165(17) 0.0313(7) Uani 1 1 d .
C6 C 0.8107(3) -0.1131(3) 0.88502(18) 0.0325(8) Uani 1 1 d .
H6A H 0.7558 -0.1284 0.8904 0.039 Uiso 1 1 calc R
C7 C 0.6458(3) -0.0144(3) 0.78502(17) 0.0310(8) Uani 1 1 d .
C8 C 1.0610(3) -0.0517(3) 0.85858(19) 0.0309(7) Uani 1 1 d .
C9 C 0.9718(4) -0.2022(3) 0.99398(19) 0.0419(9) Uani 1 1 d .
C10 C 0.9056(7) -0.3012(6) 0.9755(4) 0.119(3) Uani 1 1 d .
H10A H 0.9436 -0.3520 0.9688 0.178 Uiso 1 1 calc R
H10B H 0.8231 -0.2925 0.9352 0.178 Uiso 1 1 calc R
H10C H 0.9076 -0.3224 1.0104 0.178 Uiso 1 1 calc R
C11 C 0.9323(9) -0.1412(7) 1.0260(4) 0.128(4) Uani 1 1 d .
H11A H 0.9480 -0.1805 1.0611 0.192 Uiso 1 1 calc R
H11B H 0.8474 -0.1265 0.9931 0.192 Uiso 1 1 calc R
H11C H 0.9770 -0.0785 1.0436 0.192 Uiso 1 1 calc R
C12 C 1.1025(5) -0.2183(9) 1.0434(3) 0.132(4) Uani 1 1 d U
H12A H 1.1269 -0.2611 1.0250 0.199 Uiso 1 1 calc R
H12B H 1.1232 -0.2507 1.0818 0.199 Uiso 1 1 calc R
H12C H 1.1432 -0.1539 1.0558 0.199 Uiso 1 1 calc R
C13 C 0.5735(3) 0.2325(3) 0.8177(2) 0.0392(9) Uani 1 1 d .
H13A H 0.6428 0.2226 0.8237 0.047 Uiso 1 1 calc R
C14 C 0.5768(4) 0.3018(4) 0.8570(2) 0.0497(11) Uani 1 1 d .
H14A H 0.6471 0.3382 0.8891 0.060 Uiso 1 1 calc R
C15 C 0.4752(4) 0.3167(4) 0.8483(2) 0.0487(11) Uani 1 1 d .
H15A H 0.4754 0.3641 0.8742 0.058 Uiso 1 1 calc R
C16 C 0.3732(4) 0.2613(3) 0.8013(2) 0.0395(9) Uani 1 1 d .
H16A H 0.3035 0.2702 0.7950 0.047 Uiso 1 1 calc R
C17 C 0.3756(3) 0.1917(3) 0.76336(17) 0.0300(7) Uani 1 1 d .
C18 C 0.2730(3) 0.1263(3) 0.71282(17) 0.0307(7) Uani 1 1 d .
C19 C 0.1670(4) 0.1197(3) 0.7014(2) 0.0412(9) Uani 1 1 d .
H19A H 0.1539 0.1616 0.7241 0.049 Uiso 1 1 calc R
C20 C 0.0813(4) 0.0501(4) 0.6560(2) 0.0544(12) Uani 1 1 d .
H20A H 0.0095 0.0435 0.6479 0.065 Uiso 1 1 calc R
C21 C 0.1025(4) -0.0095(4) 0.6227(3) 0.0556(12) Uani 1 1 d .
H21A H 0.0455 -0.0573 0.5920 0.067 Uiso 1 1 calc R
C22 C 0.2073(4) 0.0016(4) 0.6348(2) 0.0463(10) Uani 1 1 d .
H22A H 0.2202 -0.0384 0.6114 0.056 Uiso 1 1 calc R
C23 C 0.3313(3) 0.1100(3) 0.51947(18) 0.0299(7) Uani 1 1 d .
C24 C 0.2960(3) 0.1952(3) 0.48001(19) 0.0312(7) Uani 1 1 d .
H24A H 0.3023 0.2596 0.4966 0.037 Uiso 1 1 calc R
C25 C 0.2514(3) 0.1848(3) 0.41585(18) 0.0305(7) Uani 1 1 d .
C26 C 0.2469(3) 0.0885(3) 0.39217(18) 0.0355(8) Uani 1 1 d .
H26A H 0.2166 0.0819 0.3490 0.043 Uiso 1 1 calc R
C27 C 0.2865(4) 0.0027(3) 0.43151(19) 0.0366(8) Uani 1 1 d .
C28 C 0.3250(4) 0.0152(3) 0.49449(18) 0.0338(8) Uani 1 1 d .
H28A H 0.3473 -0.0422 0.5208 0.041 Uiso 1 1 calc R
C29 C 0.3804(3) 0.1204(3) 0.58914(17) 0.0304(7) Uani 1 1 d .
C30 C 0.2125(3) 0.2767(3) 0.3719(2) 0.0351(8) Uani 1 1 d .
C31 C 0.2912(5) -0.1011(3) 0.4072(2) 0.0500(11) Uani 1 1 d .
C32 C 0.3851(7) -0.1705(5) 0.4635(3) 0.094(2) Uani 1 1 d .
H32A H 0.3647 -0.1845 0.4902 0.142 Uiso 1 1 calc R
H32B H 0.4629 -0.1381 0.4902 0.142 Uiso 1 1 calc R
H32C H 0.3875 -0.2332 0.4459 0.142 Uiso 1 1 calc R
C33 C 0.3365(6) -0.0853(5) 0.3689(3) 0.0773(18) Uani 1 1 d .
H33A H 0.3399 -0.1500 0.3535 0.116 Uiso 1 1 calc R
H33B H 0.4157 -0.0553 0.3980 0.116 Uiso 1 1 calc R
H33C H 0.2817 -0.0411 0.3317 0.116 Uiso 1 1 calc R
C34 C 0.1696(6) -0.1481(5) 0.3613(4) 0.112(3) Uani 1 1 d .
H34A H 0.1402 -0.1582 0.3840 0.169 Uiso 1 1 calc R
H34B H 0.1744 -0.2127 0.3463 0.169 Uiso 1 1 calc R
H34C H 0.1153 -0.1041 0.3239 0.169 Uiso 1 1 calc R
C35 C 0.0902(3) 0.6436(3) 0.2447(2) 0.0391(9) Uani 1 1 d .
H35A H 0.0184 0.6295 0.2355 0.047 Uiso 1 1 calc R
C36 C 0.0923(4) 0.7221(3) 0.2115(2) 0.0443(10) Uani 1 1 d .
H36A H 0.0228 0.7598 0.1799 0.053 Uiso 1 1 calc R
C37 C 0.1980(4) 0.7439(3) 0.2255(2) 0.0440(10) Uani 1 1 d .
H37A H 0.2013 0.7968 0.2036 0.053 Uiso 1 1 calc R
C38 C 0.2990(4) 0.6869(3) 0.2721(2) 0.0392(9) Uani 1 1 d .
H38A H 0.3718 0.7009 0.2824 0.047 Uiso 1 1 calc R
C39 C 0.2914(3) 0.6081(3) 0.30366(18) 0.0306(7) Uani 1 1 d .
C40 C 0.3953(3) 0.5454(3) 0.35651(18) 0.0317(8) Uani 1 1 d .
C41 C 0.5103(4) 0.5560(4) 0.3790(3) 0.0546(12) Uani 1 1 d .
H41A H 0.5261 0.6030 0.3596 0.065 Uiso 1 1 calc R
C42 C 0.6007(4) 0.4960(4) 0.4304(3) 0.0667(16) Uani 1 1 d .
H42A H 0.6789 0.5017 0.4461 0.080 Uiso 1 1 calc R
C43 C 0.5759(4) 0.4272(4) 0.4587(2) 0.0559(12) Uani 1 1 d .
H43A H 0.6372 0.3873 0.4944 0.067 Uiso 1 1 calc R
C44 C 0.4593(4) 0.4187(3) 0.4335(2) 0.0448(10) Uani 1 1 d .
H44A H 0.4420 0.3711 0.4519 0.054 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'
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
O5 Cu1 O1 96.22(12) . .
O5 Cu1 N2 93.45(12) . .
O1 Cu1 N2 160.09(12) . .
O5 Cu1 N1 157.86(12) . .
O1 Cu1 N1 96.65(12) . .
N2 Cu1 N1 80.17(12) . .
O5 Cu1 O2 105.63(11) . .
O1 Cu1 O2 58.49(10) . .
N2 Cu1 O2 102.11(11) . .
N1 Cu1 O2 96.45(12) . .
O5 Cu1 C7 102.57(11) . .
O1 Cu1 C7 29.86(12) . .
N2 Cu1 C7 130.62(13) . .
N1 Cu1 C7 97.54(12) . .
O2 Cu1 C7 28.63(10) . .
O7 Cu2 O3 92.03(12) . 4_465
O7 Cu2 N4 92.12(12) . .
O3 Cu2 N4 172.99(12) 4_465 .
O7 Cu2 N3 171.56(12) . .
O3 Cu2 N3 95.47(11) 4_465 .
N4 Cu2 N3 80.81(12) . .
O7 Cu2 O4 91.95(12) . 4_465
O3 Cu2 O4 59.94(10) 4_465 4_465
N4 Cu2 O4 114.27(11) . 4_465
N3 Cu2 O4 95.16(12) . 4_465
O7 Cu2 C8 89.92(12) . 4_465
O3 Cu2 C8 30.68(11) 4_465 4_465
N4 Cu2 C8 143.69(13) . 4_465
N3 Cu2 C8 98.51(12) . 4_465
O4 Cu2 C8 29.43(11) 4_465 4_465
C13 N1 C17 118.8(3) . .
C13 N1 Cu1 126.2(3) . .
C17 N1 Cu1 114.8(2) . .
C22 N2 C18 118.6(3) . .
C22 N2 Cu1 125.3(3) . .
C18 N2 Cu1 116.0(2) . .
C35 N3 C39 119.1(3) . .
C35 N3 Cu2 125.9(3) . .
C39 N3 Cu2 114.8(2) . .
C44 N4 C40 119.1(3) . .
C44 N4 Cu2 126.0(3) . .
C40 N4 Cu2 114.8(2) . .
C7 O1 Cu1 99.7(2) . .
C7 O2 Cu1 78.9(2) . .
C8 O3 Cu2 96.0(2) . 4_666
C8 O4 Cu2 81.5(2) . 4_666
C29 O5 Cu1 103.6(2) . .
C30 O7 Cu2 112.9(2) . .
C2 C1 C6 120.6(3) . .
C2 C1 C7 121.4(3) . .
C6 C1 C7 118.0(3) . .
C1 C2 C3 119.0(3) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C2 C3 C4 119.6(3) . .
C2 C3 C8 122.5(3) . .
C4 C3 C8 117.7(3) . .
C5 C4 C3 122.3(3) . .
C5 C4 H4A 118.9 . .
C3 C4 H4A 118.9 . .
C4 C5 C6 117.3(3) . .
C4 C5 C9 122.3(3) . .
C6 C5 C9 120.4(3) . .
C5 C6 C1 121.1(3) . .
C5 C6 H6A 119.5 . .
C1 C6 H6A 119.5 . .
O2 C7 O1 122.9(3) . .
O2 C7 C1 119.8(3) . .
O1 C7 C1 117.3(3) . .
O2 C7 Cu1 72.4(2) . .
O1 C7 Cu1 50.46(17) . .
C1 C7 Cu1 167.8(3) . .
O4 C8 O3 121.9(3) . .
O4 C8 C3 119.3(3) . .
O3 C8 C3 118.8(3) . .
O4 C8 Cu2 69.1(2) . 4_666
O3 C8 Cu2 53.31(17) . 4_666
C3 C8 Cu2 167.7(3) . 4_666
C12 C9 C10 110.7(6) . .
C12 C9 C5 114.0(4) . .
C10 C9 C5 109.6(4) . .
C12 C9 C11 108.9(6) . .
C10 C9 C11 103.5(6) . .
C5 C9 C11 109.5(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 C14 122.3(4) . .
N1 C13 H13A 118.8 . .
C14 C13 H13A 118.8 . .
C15 C14 C13 119.1(4) . .
C15 C14 H14A 120.5 . .
C13 C14 H14A 120.5 . .
C14 C15 C16 119.4(4) . .
C14 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
C15 C16 C17 118.9(4) . .
C15 C16 H16A 120.6 . .
C17 C16 H16A 120.6 . .
N1 C17 C16 121.4(3) . .
N1 C17 C18 114.8(3) . .
C16 C17 C18 123.7(3) . .
N2 C18 C19 121.6(4) . .
N2 C18 C17 113.9(3) . .
C19 C18 C17 124.4(3) . .
C20 C19 C18 118.8(4) . .
C20 C19 H19A 120.6 . .
C18 C19 H19A 120.6 . .
C21 C20 C19 119.2(4) . .
C21 C20 H20A 120.4 . .
C19 C20 H20A 120.4 . .
C22 C21 C20 119.6(4) . .
C22 C21 H21A 120.2 . .
C20 C21 H21A 120.2 . .
N2 C22 C21 122.1(4) . .
N2 C22 H22A 119.0 . .
C21 C22 H22A 119.0 . .
C24 C23 C28 118.9(3) . .
C24 C23 C29 120.6(3) . .
C28 C23 C29 120.4(3) . .
C23 C24 C25 120.1(3) . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C24 C25 C26 119.7(3) . .
C24 C25 C30 121.0(3) . .
C26 C25 C30 119.2(3) . .
C27 C26 C25 121.4(3) . .
C27 C26 H26A 119.3 . .
C25 C26 H26A 119.3 . .
C26 C27 C28 117.4(4) . .
C26 C27 C31 121.0(4) . .
C28 C27 C31 121.6(3) . .
C23 C28 C27 122.4(3) . .
C23 C28 H28A 118.8 . .
C27 C28 H28A 118.8 . .
O6 C29 O5 122.5(3) . .
O6 C29 C23 120.9(3) . .
O5 C29 C23 116.6(3) . .
O8 C30 O7 124.6(4) . .
O8 C30 C25 120.5(4) . .
O7 C30 C25 114.9(3) . .
C34 C31 C32 112.7(6) . .
C34 C31 C27 110.8(4) . .
C32 C31 C27 112.4(4) . .
C34 C31 C33 108.3(5) . .
C32 C31 C33 103.4(5) . .
C27 C31 C33 108.7(4) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N3 C35 C36 122.1(4) . .
N3 C35 H35A 118.9 . .
C36 C35 H35A 118.9 . .
C37 C36 C35 119.1(4) . .
C37 C36 H36A 120.4 . .
C35 C36 H36A 120.4 . .
C36 C37 C38 119.2(4) . .
C36 C37 H37A 120.4 . .
C38 C37 H37A 120.4 . .
C37 C38 C39 119.2(4) . .
C37 C38 H38A 120.4 . .
C39 C38 H38A 120.4 . .
N3 C39 C38 121.3(3) . .
N3 C39 C40 115.0(3) . .
C38 C39 C40 123.6(3) . .
N4 C40 C41 121.3(4) . .
N4 C40 C39 114.5(3) . .
C41 C40 C39 124.1(4) . .
C42 C41 C40 118.7(4) . .
C42 C41 H41A 120.6 . .
C40 C41 H41A 120.6 . .
C41 C42 C43 119.9(4) . .
C41 C42 H42A 120.1 . .
C43 C42 H42A 120.1 . .
C44 C43 C42 118.8(4) . .
C44 C43 H43A 120.6 . .
C42 C43 H43A 120.6 . .
N4 C44 C43 122.0(4) . .
N4 C44 H44A 119.0 . .
C43 C44 H44A 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.954(3) .
Cu1 O1 1.965(3) .
Cu1 N2 1.989(3) .
Cu1 N1 2.008(3) .
Cu1 O2 2.439(3) .
Cu1 C7 2.511(4) .
Cu2 O7 1.928(3) .
Cu2 O3 1.995(3) 4_465
Cu2 N4 2.001(3) .
Cu2 N3 2.008(3) .
Cu2 O4 2.337(3) 4_465
Cu2 C8 2.475(4) 4_465
N1 C13 1.331(5) .
N1 C17 1.339(5) .
N2 C22 1.339(5) .
N2 C18 1.342(5) .
N3 C35 1.332(5) .
N3 C39 1.339(5) .
N4 C44 1.328(5) .
N4 C40 1.354(5) .
O1 C7 1.268(5) .
O2 C7 1.226(4) .
O3 C8 1.270(4) .
O3 Cu2 1.995(2) 4_666
O4 C8 1.229(4) .
O4 Cu2 2.337(3) 4_666
O5 C29 1.276(4) .
O6 C29 1.228(5) .
O7 C30 1.278(5) .
O8 C30 1.226(5) .
C1 C2 1.384(5) .
C1 C6 1.389(5) .
C1 C7 1.508(5) .
C2 C3 1.384(5) .
C2 H2A 0.9300 .
C3 C4 1.389(5) .
C3 C8 1.501(5) .
C4 C5 1.381(5) .
C4 H4A 0.9300 .
C5 C6 1.388(5) .
C5 C9 1.521(5) .
C6 H6A 0.9300 .
C8 Cu2 2.475(4) 4_666
C9 C12 1.461(7) .
C9 C10 1.498(8) .
C9 C11 1.539(8) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.368(6) .
C13 H13A 0.9300 .
C14 C15 1.367(6) .
C14 H14A 0.9300 .
C15 C16 1.368(6) .
C15 H15A 0.9300 .
C16 C17 1.385(5) .
C16 H16A 0.9300 .
C17 C18 1.467(5) .
C18 C19 1.379(5) .
C19 C20 1.371(6) .
C19 H19A 0.9300 .
C20 C21 1.367(7) .
C20 H20A 0.9300 .
C21 C22 1.357(6) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.383(5) .
C23 C28 1.387(5) .
C23 C29 1.500(5) .
C24 C25 1.385(5) .
C24 H24A 0.9300 .
C25 C26 1.396(5) .
C25 C30 1.509(5) .
C26 C27 1.381(5) .
C26 H26A 0.9300 .
C27 C28 1.392(5) .
C27 C31 1.530(6) .
C28 H28A 0.9300 .
C31 C34 1.480(8) .
C31 C32 1.505(7) .
C31 C33 1.562(7) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.375(6) .
C35 H35A 0.9300 .
C36 C37 1.366(6) .
C36 H36A 0.9300 .
C37 C38 1.371(6) .
C37 H37A 0.9300 .
C38 C39 1.386(5) .
C38 H38A 0.9300 .
C39 C40 1.470(5) .
C40 C41 1.377(5) .
C41 C42 1.367(7) .
C41 H41A 0.9300 .
C42 C43 1.374(7) .
C42 H42A 0.9300 .
C43 C44 1.371(6) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Cu1 N1 C13 -106.0(4) . .
O1 Cu1 N1 C13 19.1(3) . .
N2 Cu1 N1 C13 179.3(3) . .
O2 Cu1 N1 C13 78.0(3) . .
C7 Cu1 N1 C13 49.2(3) . .
O5 Cu1 N1 C17 69.2(4) . .
O1 Cu1 N1 C17 -165.6(3) . .
N2 Cu1 N1 C17 -5.5(3) . .
O2 Cu1 N1 C17 -106.7(3) . .
C7 Cu1 N1 C17 -135.6(3) . .
O5 Cu1 N2 C22 27.9(4) . .
O1 Cu1 N2 C22 -91.1(5) . .
N1 Cu1 N2 C22 -173.5(4) . .
O2 Cu1 N2 C22 -78.9(4) . .
C7 Cu1 N2 C22 -81.9(4) . .
O5 Cu1 N2 C18 -155.4(3) . .
O1 Cu1 N2 C18 85.6(5) . .
N1 Cu1 N2 C18 3.2(3) . .
O2 Cu1 N2 C18 97.8(3) . .
C7 Cu1 N2 C18 94.8(3) . .
O5 Cu1 O1 C7 -104.5(2) . .
N2 Cu1 O1 C7 14.1(5) . .
N1 Cu1 O1 C7 93.6(2) . .
O2 Cu1 O1 C7 0.1(2) . .
O5 Cu1 O2 C7 87.7(2) . .
O1 Cu1 O2 C7 -0.1(2) . .
N2 Cu1 O2 C7 -175.2(2) . .
N1 Cu1 O2 C7 -93.9(2) . .
O1 Cu1 O5 C29 -95.7(2) . .
N2 Cu1 O5 C29 101.7(2) . .
N1 Cu1 O5 C29 29.5(4) . .
O2 Cu1 O5 C29 -154.7(2) . .
C7 Cu1 O5 C29 -125.3(2) . .
C6 C1 C2 C3 1.8(6) . .
C7 C1 C2 C3 178.8(3) . .
C1 C2 C3 C4 -2.9(5) . .
C1 C2 C3 C8 -178.0(3) . .
C2 C3 C4 C5 0.4(6) . .
C8 C3 C4 C5 175.8(3) . .
C3 C4 C5 C6 3.0(6) . .
C3 C4 C5 C9 -175.9(4) . .
C4 C5 C6 C1 -4.1(6) . .
C9 C5 C6 C1 174.8(4) . .
C2 C1 C6 C5 1.8(6) . .
C7 C1 C6 C5 -175.3(3) . .
Cu1 O2 C7 O1 0.1(3) . .
Cu1 O2 C7 C1 179.3(3) . .
Cu1 O1 C7 O2 -0.1(4) . .
Cu1 O1 C7 C1 -179.3(3) . .
C2 C1 C7 O2 156.6(4) . .
C6 C1 C7 O2 -26.3(5) . .
C2 C1 C7 O1 -24.2(5) . .
C6 C1 C7 O1 152.9(4) . .
C2 C1 C7 Cu1 -26.6(14) . .
C6 C1 C7 Cu1 150.5(11) . .
O5 Cu1 C7 O2 -99.7(2) . .
O1 Cu1 C7 O2 179.9(4) . .
N2 Cu1 C7 O2 6.2(3) . .
N1 Cu1 C7 O2 89.6(2) . .
O5 Cu1 C7 O1 80.5(2) . .
N2 Cu1 C7 O1 -173.7(2) . .
N1 Cu1 C7 O1 -90.2(2) . .
O2 Cu1 C7 O1 -179.9(4) . .
O5 Cu1 C7 C1 83.3(12) . .
O1 Cu1 C7 C1 2.8(11) . .
N2 Cu1 C7 C1 -170.9(12) . .
N1 Cu1 C7 C1 -87.4(12) . .
O2 Cu1 C7 C1 -177.1(14) . .
Cu2 O4 C8 O3 7.8(3) 4_666 .
Cu2 O4 C8 C3 -169.9(3) 4_666 .
Cu2 O3 C8 O4 -9.0(4) 4_666 .
Cu2 O3 C8 C3 168.7(3) 4_666 .
C2 C3 C8 O4 177.4(4) . .
C4 C3 C8 O4 2.2(5) . .
C2 C3 C8 O3 -0.4(5) . .
C4 C3 C8 O3 -175.6(3) . .
C2 C3 C8 Cu2 47.2(14) . 4_666
C4 C3 C8 Cu2 -128.1(12) . 4_666
C4 C5 C9 C12 8.9(8) . .
C6 C5 C9 C12 -170.0(6) . .
C4 C5 C9 C10 -115.9(6) . .
C6 C5 C9 C10 65.2(6) . .
C4 C5 C9 C11 131.2(6) . .
C6 C5 C9 C11 -47.7(7) . .
C17 N1 C13 C14 -1.1(6) . .
Cu1 N1 C13 C14 173.9(3) . .
N1 C13 C14 C15 0.0(7) . .
C13 C14 C15 C16 0.8(7) . .
C14 C15 C16 C17 -0.4(7) . .
C13 N1 C17 C16 1.6(5) . .
Cu1 N1 C17 C16 -174.0(3) . .
C13 N1 C17 C18 -177.7(3) . .
Cu1 N1 C17 C18 6.7(4) . .
C15 C16 C17 N1 -0.8(6) . .
C15 C16 C17 C18 178.3(4) . .
C22 N2 C18 C19 -1.0(6) . .
Cu1 N2 C18 C19 -177.9(3) . .
C22 N2 C18 C17 176.3(4) . .
Cu1 N2 C18 C17 -0.6(4) . .
N1 C17 C18 N2 -4.1(5) . .
C16 C17 C18 N2 176.7(4) . .
N1 C17 C18 C19 173.1(4) . .
C16 C17 C18 C19 -6.1(6) . .
N2 C18 C19 C20 1.7(6) . .
C17 C18 C19 C20 -175.3(4) . .
C18 C19 C20 C21 -0.9(7) . .
C19 C20 C21 C22 -0.5(8) . .
C18 N2 C22 C21 -0.5(7) . .
Cu1 N2 C22 C21 176.1(4) . .
C20 C21 C22 N2 1.2(8) . .
C28 C23 C24 C25 2.2(6) . .
C29 C23 C24 C25 179.6(3) . .
C23 C24 C25 C26 -2.6(5) . .
C23 C24 C25 C30 -180.0(3) . .
C24 C25 C26 C27 -0.3(6) . .
C30 C25 C26 C27 177.1(4) . .
C25 C26 C27 C28 3.4(6) . .
C25 C26 C27 C31 -174.8(4) . .
C24 C23 C28 C27 1.2(6) . .
C29 C23 C28 C27 -176.3(4) . .
C26 C27 C28 C23 -3.9(6) . .
C31 C27 C28 C23 174.2(4) . .
Cu1 O5 C29 O6 1.3(4) . .
Cu1 O5 C29 C23 -178.1(2) . .
C24 C23 C29 O6 -9.2(6) . .
C28 C23 C29 O6 168.2(4) . .
C24 C23 C29 O5 170.2(3) . .
C28 C23 C29 O5 -12.4(5) . .
Cu2 O7 C30 O8 -7.8(5) . .
Cu2 O7 C30 C25 171.3(2) . .
C24 C25 C30 O8 -179.1(3) . .
C26 C25 C30 O8 3.6(5) . .
C24 C25 C30 O7 1.8(5) . .
C26 C25 C30 O7 -175.5(3) . .
C26 C27 C31 C34 -79.4(6) . .
C28 C27 C31 C34 102.5(6) . .
C26 C27 C31 C32 153.4(5) . .
C28 C27 C31 C32 -24.7(7) . .
C26 C27 C31 C33 39.5(6) . .
C28 C27 C31 C33 -138.6(5) . .
C39 N3 C35 C36 0.9(6) . .
Cu2 N3 C35 C36 175.6(3) . .
N3 C35 C36 C37 -0.9(7) . .
C35 C36 C37 C38 0.2(7) . .
C36 C37 C38 C39 0.3(6) . .
C35 N3 C39 C38 -0.3(6) . .
Cu2 N3 C39 C38 -175.6(3) . .
C35 N3 C39 C40 176.7(3) . .
Cu2 N3 C39 C40 1.4(4) . .
C37 C38 C39 N3 -0.3(6) . .
C37 C38 C39 C40 -177.1(4) . .
C44 N4 C40 C41 1.3(6) . .
Cu2 N4 C40 C41 177.9(4) . .
C44 N4 C40 C39 -177.3(4) . .
Cu2 N4 C40 C39 -0.7(4) . .
N3 C39 C40 N4 -0.5(5) . .
C38 C39 C40 N4 176.5(4) . .
N3 C39 C40 C41 -179.0(4) . .
C38 C39 C40 C41 -2.1(6) . .
N4 C40 C41 C42 -1.1(7) . .
C39 C40 C41 C42 177.3(5) . .
C40 C41 C42 C43 -0.3(9) . .
C41 C42 C43 C44 1.6(9) . .
C40 N4 C44 C43 0.0(7) . .
Cu2 N4 C44 C43 -176.2(4) . .
C42 C43 C44 N4 -1.5(8) . .
