#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220018.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_7220018
loop_
_publ_author_name
'Zhang, Hong-Mei'
'Yang, Jin'
'Liu, Ying-Ying'
'Kang, Da-Wei'
'Ma, Jian-Fang'
_publ_section_title
;
 A family of coordination polymers assembled with a flexible
 hexacarboxylate ligand and auxiliary N-donor ligands: syntheses,
 structures, and physical properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3181
_journal_paper_doi               10.1039/C5CE00181A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C102 H88 Cu2 N6 O22'
_chemical_formula_sum            'C102 H88 Cu2 N6 O22'
_chemical_formula_weight         1876.86
_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-97
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.076(4)
_cell_angle_beta                 95.216(4)
_cell_angle_gamma                90.973(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9200(5)
_cell_length_b                   15.5240(8)
_cell_length_c                   15.8610(8)
_cell_measurement_reflns_used    2819
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2919
_cell_measurement_theta_min      2.8913
_cell_volume                     2186.9(2)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.8852
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0591
_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)+(0.0764P)²+0.7688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                5589
_reflns_number_total             7963
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00181a2.cif
_cod_data_source_block           Compound-9
_cod_depositor_comments
'Adding full bibliography for 7220010--7220018.cif.'
_cod_database_code               7220018
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
Cu1 Cu 0.37471(4) 0.10336(3) 0.16974(3) 0.04314(17) Uani 1 1 d .
C1 C 0.0801(4) 0.1130(3) 0.2445(3) 0.0583(11) Uani 1 1 d .
H1 H 0.0977 0.1722 0.2477 0.070 Uiso 1 1 calc R
C2 C -0.0472(5) 0.0791(3) 0.2746(3) 0.0659(12) Uani 1 1 d .
H2 H -0.1148 0.1153 0.2977 0.079 Uiso 1 1 calc R
C3 C -0.0747(4) -0.0060(3) 0.2708(3) 0.0642(12) Uani 1 1 d .
H3 H -0.1611 -0.0293 0.2911 0.077 Uiso 1 1 calc R
C4 C 0.0272(4) -0.0586(3) 0.2363(3) 0.0576(11) Uani 1 1 d .
H4 H 0.0106 -0.1178 0.2328 0.069 Uiso 1 1 calc R
C5 C 0.1539(4) -0.0215(3) 0.2072(2) 0.0453(9) Uani 1 1 d .
C6 C 0.2727(4) -0.0697(3) 0.1696(2) 0.0443(9) Uani 1 1 d .
C7 C 0.2808(4) -0.1572(3) 0.1604(2) 0.0511(10) Uani 1 1 d .
H7 H 0.2037 -0.1928 0.1767 0.061 Uiso 1 1 calc R
C8 C 0.4045(4) -0.1930(3) 0.1265(2) 0.0468(9) Uani 1 1 d .
C9 C 0.5146(4) -0.1372(3) 0.1022(2) 0.0458(9) Uani 1 1 d .
H9 H 0.5977 -0.1586 0.0782 0.055 Uiso 1 1 calc R
C10 C 0.5015(4) -0.0501(2) 0.1134(2) 0.0406(8) Uani 1 1 d .
C11 C 0.6102(4) 0.0181(2) 0.0939(2) 0.0401(8) Uani 1 1 d .
C12 C 0.7443(4) 0.0044(3) 0.0598(2) 0.0511(10) Uani 1 1 d .
H12 H 0.7722 -0.0509 0.0460 0.061 Uiso 1 1 calc R
C13 C 0.8359(4) 0.0739(3) 0.0466(3) 0.0567(11) Uani 1 1 d .
H13 H 0.9267 0.0660 0.0234 0.068 Uiso 1 1 calc R
C14 C 0.7940(4) 0.1544(3) 0.0676(3) 0.0605(11) Uani 1 1 d .
H14 H 0.8564 0.2018 0.0596 0.073 Uiso 1 1 calc R
C15 C 0.6582(4) 0.1648(3) 0.1006(3) 0.0539(10) Uani 1 1 d .
H15 H 0.6287 0.2198 0.1143 0.065 Uiso 1 1 calc R
C16 C 0.4196(4) -0.2874(3) 0.1211(3) 0.0544(10) Uani 1 1 d .
C17 C 0.3196(6) -0.3434(3) 0.1523(3) 0.0768(14) Uani 1 1 d .
H17 H 0.2334 -0.3219 0.1730 0.092 Uiso 1 1 calc R
C18 C 0.3418(6) -0.4304(3) 0.1542(4) 0.0835(15) Uani 1 1 d .
H18 H 0.2697 -0.4662 0.1757 0.100 Uiso 1 1 calc R
C19 C 0.4641(6) -0.4659(3) 0.1261(4) 0.0809(15) Uani 1 1 d .
C20 C 0.5599(6) -0.4110(4) 0.0897(5) 0.109(2) Uani 1 1 d .
H20 H 0.6423 -0.4334 0.0658 0.130 Uiso 1 1 calc R
C21 C 0.5388(6) -0.3231(3) 0.0872(4) 0.0891(17) Uani 1 1 d .
H21 H 0.6071 -0.2878 0.0619 0.107 Uiso 1 1 calc R
C22 C 0.4944(7) -0.5607(3) 0.1344(5) 0.117(2) Uani 1 1 d .
H22A H 0.5867 -0.5733 0.1106 0.175 Uiso 1 1 calc R
H22B H 0.4131 -0.5929 0.1049 0.175 Uiso 1 1 calc R
H22C H 0.5027 -0.5763 0.1932 0.175 Uiso 1 1 calc R
C23 C 0.2185(4) 0.2393(2) 0.0921(2) 0.0444(9) Uani 1 1 d .
C24 C 0.1216(4) 0.3153(2) 0.1056(2) 0.0418(9) Uani 1 1 d .
C25 C 0.0298(5) 0.3497(3) 0.0403(3) 0.0577(11) Uani 1 1 d .
H25 H 0.0328 0.3286 -0.0144 0.069 Uiso 1 1 calc R
C26 C -0.0649(5) 0.4142(3) 0.0552(3) 0.0708(13) Uani 1 1 d .
H26 H -0.1268 0.4366 0.0105 0.085 Uiso 1 1 calc R
C27 C -0.0710(5) 0.4468(3) 0.1347(3) 0.0656(12) Uani 1 1 d .
H27 H -0.1358 0.4914 0.1440 0.079 Uiso 1 1 calc R
C28 C 0.0198(4) 0.4129(3) 0.2011(2) 0.0488(9) Uani 1 1 d .
C29 C 0.1182(4) 0.3482(2) 0.1867(2) 0.0425(9) Uani 1 1 d .
H29 H 0.1818 0.3266 0.2312 0.051 Uiso 1 1 calc R
C30 C 0.0925(4) 0.4169(3) 0.3498(2) 0.0506(10) Uani 1 1 d .
H30A H 0.1981 0.4299 0.3449 0.061 Uiso 1 1 calc R
H30B H 0.0795 0.3549 0.3540 0.061 Uiso 1 1 calc R
C31 C 0.0413(4) 0.4605(2) 0.4270(2) 0.0457(9) Uani 1 1 d .
C32 C 0.1078(4) 0.5383(2) 0.4537(2) 0.0449(9) Uani 1 1 d .
C33 C 0.2191(4) 0.5821(3) 0.4025(3) 0.0558(11) Uani 1 1 d .
H33A H 0.1882 0.5751 0.3426 0.067 Uiso 1 1 calc R
H33B H 0.2246 0.6432 0.4155 0.067 Uiso 1 1 calc R
C34 C 0.4779(5) 0.5816(3) 0.3841(3) 0.0579(11) Uani 1 1 d .
C35 C 0.5871(5) 0.5266(4) 0.3670(3) 0.0833(15) Uani 1 1 d .
H35 H 0.5776 0.4681 0.3787 0.100 Uiso 1 1 calc R
C36 C 0.7127(6) 0.5583(5) 0.3321(4) 0.112(2) Uani 1 1 d .
H36 H 0.7882 0.5207 0.3203 0.135 Uiso 1 1 calc R
C37 C 0.7282(6) 0.6435(4) 0.3147(4) 0.0921(18) Uani 1 1 d .
H37 H 0.8137 0.6641 0.2913 0.111 Uiso 1 1 calc R
C38 C 0.6176(5) 0.6982(3) 0.3318(3) 0.0663(12) Uani 1 1 d .
C39 C 0.4904(4) 0.6669(3) 0.3664(3) 0.0605(11) Uani 1 1 d .
H39 H 0.4139 0.7041 0.3775 0.073 Uiso 1 1 calc R
C40 C 0.6340(6) 0.7911(4) 0.3133(3) 0.0754(14) Uani 1 1 d .
C41 C -0.0675(4) 0.4229(2) 0.4722(2) 0.0463(9) Uani 1 1 d .
C42 C -0.1516(4) 0.3421(2) 0.4411(3) 0.0512(10) Uani 1 1 d .
H42A H -0.2584 0.3481 0.4462 0.061 Uiso 1 1 calc R
H42B H -0.1374 0.3321 0.3819 0.061 Uiso 1 1 calc R
C43 C -0.1703(4) 0.1954(2) 0.4797(3) 0.0486(10) Uani 1 1 d .
C44 C -0.1266(6) 0.1333(3) 0.5375(3) 0.0804(16) Uani 1 1 d .
H44 H -0.0518 0.1453 0.5809 0.096 Uiso 1 1 calc R
C45 C -0.1944(7) 0.0530(3) 0.5308(4) 0.100(2) Uani 1 1 d .
H45 H -0.1673 0.0114 0.5712 0.120 Uiso 1 1 calc R
C46 C -0.3007(6) 0.0335(3) 0.4660(3) 0.0728(14) Uani 1 1 d .
H46 H -0.3437 -0.0215 0.4613 0.087 Uiso 1 1 calc R
C47 C -0.3438(4) 0.0958(2) 0.4077(2) 0.0449(9) Uani 1 1 d .
C48 C -0.2783(4) 0.1772(2) 0.4151(2) 0.0408(8) Uani 1 1 d .
H48 H -0.3079 0.2196 0.3760 0.049 Uiso 1 1 calc R
C49 C -0.4531(4) 0.0749(3) 0.3329(2) 0.0455(9) Uani 1 1 d .
C50 C -0.7416(8) 0.1992(5) 0.4483(5) 0.126(2) Uani 1 1 d .
H50A H -0.7471 0.1914 0.5079 0.189 Uiso 1 1 calc R
H50B H -0.7037 0.1479 0.4245 0.189 Uiso 1 1 calc R
H50C H -0.8402 0.2105 0.4216 0.189 Uiso 1 1 calc R
C51 C -0.6391(8) 0.2731(5) 0.4341(4) 0.107(2) Uani 1 1 d .
H51A H -0.6761 0.3240 0.4603 0.128 Uiso 1 1 calc R
H51B H -0.5401 0.2613 0.4618 0.128 Uiso 1 1 calc R
N1 N 0.1789(3) 0.0638(2) 0.21108(19) 0.0463(8) Uani 1 1 d .
N2 N 0.3818(3) -0.0183(2) 0.14638(18) 0.0416(7) Uani 1 1 d .
N3 N 0.5684(3) 0.0980(2) 0.11334(18) 0.0424(7) Uani 1 1 d .
O1 O 0.3148(3) 0.22176(17) 0.15306(16) 0.0484(6) Uani 1 1 d .
O2 O 0.1992(3) 0.1983(2) 0.02587(17) 0.0661(8) Uani 1 1 d .
O3 O 0.0036(3) 0.44837(19) 0.27855(17) 0.0601(8) Uani 1 1 d .
O4 O 0.3592(3) 0.5453(2) 0.4220(2) 0.0738(9) Uani 1 1 d .
O5 O 0.7346(4) 0.8195(3) 0.2747(3) 0.1091(14) Uani 1 1 d .
O7 O -0.0953(3) 0.27242(17) 0.49055(18) 0.0571(7) Uani 1 1 d .
O8 O -0.5052(3) 0.13559(18) 0.28894(16) 0.0506(7) Uani 1 1 d .
O9 O -0.4821(4) -0.0012(2) 0.3163(2) 0.0879(11) Uani 1 1 d .
O10 O -0.6253(5) 0.2903(3) 0.3482(2) 0.1069(14) Uani 1 1 d .
H10 H -0.5646 0.2573 0.3303 0.160 Uiso 1 1 calc R
O6 O 0.5303(4) 0.8373(2) 0.3438(3) 0.0871(11) Uani 1 1 d .
H6 H 0.548(7) 0.897(5) 0.334(4) 0.131 Uiso 1 1 d .
O1W O 0.0775(4) 0.2389(4) -0.1448(3) 0.1230(16) Uani 1 1 d D
H1A H 0.130(7) 0.238(6) -0.0925(17) 0.184 Uiso 1 1 d D
H1B H 0.147(6) 0.226(6) -0.181(3) 0.184 Uiso 1 1 d 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'
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
N2 Cu1 O1 157.41(11) . .
N2 Cu1 N1 79.72(12) . .
O1 Cu1 N1 94.91(12) . .
N2 Cu1 N3 79.44(12) . .
O1 Cu1 N3 103.21(12) . .
N1 Cu1 N3 158.94(13) . .
N2 Cu1 O8 111.52(11) . 1_655
O1 Cu1 O8 90.94(11) . 1_655
N1 Cu1 O8 99.03(11) . 1_655
N3 Cu1 O8 91.39(11) . 1_655
N1 C1 C2 121.7(4) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 120.2(4) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 119.0(4) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 118.7(4) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 121.4(4) . .
N1 C5 C6 114.0(3) . .
C4 C5 C6 124.6(4) . .
N2 C6 C7 120.5(3) . .
N2 C6 C5 112.3(3) . .
C7 C6 C5 127.2(3) . .
C6 C7 C8 120.1(4) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C9 C8 C7 117.6(4) . .
C9 C8 C16 121.6(3) . .
C7 C8 C16 120.7(4) . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
N2 C10 C9 120.7(3) . .
N2 C10 C11 112.1(3) . .
C9 C10 C11 127.2(3) . .
N3 C11 C12 121.0(3) . .
N3 C11 C10 113.9(3) . .
C12 C11 C10 125.0(3) . .
C13 C12 C11 118.7(4) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 119.0(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N3 C15 C14 121.5(4) . .
N3 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C21 C16 C17 116.2(4) . .
C21 C16 C8 121.3(4) . .
C17 C16 C8 122.4(4) . .
C16 C17 C18 122.1(5) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C19 C18 C17 122.1(5) . .
C19 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
C18 C19 C20 116.1(5) . .
C18 C19 C22 122.1(5) . .
C20 C19 C22 121.8(5) . .
C19 C20 C21 122.2(5) . .
C19 C20 H20 118.9 . .
C21 C20 H20 118.9 . .
C16 C21 C20 121.0(5) . .
C16 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O2 C23 O1 124.7(4) . .
O2 C23 C24 119.7(3) . .
O1 C23 C24 115.5(3) . .
C25 C24 C29 119.4(3) . .
C25 C24 C23 121.4(3) . .
C29 C24 C23 119.1(3) . .
C26 C25 C24 120.4(4) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 121.1(4) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C28 119.4(4) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
O3 C28 C29 124.6(3) . .
O3 C28 C27 115.2(3) . .
C29 C28 C27 120.2(4) . .
C28 C29 C24 119.5(3) . .
C28 C29 H29 120.2 . .
C24 C29 H29 120.2 . .
O3 C30 C31 107.4(3) . .
O3 C30 H30A 110.2 . .
C31 C30 H30A 110.2 . .
O3 C30 H30B 110.2 . .
C31 C30 H30B 110.2 . .
H30A C30 H30B 108.5 . .
C41 C31 C32 120.0 . .
C41 C31 C30 120.9(3) . .
C32 C31 C30 119.1(3) . .
C31 C32 C41 119.7(3) . 2_566
C31 C32 C33 120.4(3) . .
C41 C32 C33 119.9(3) 2_566 .
O4 C33 C32 108.5(4) . .
O4 C33 H33A 110.0 . .
C32 C33 H33A 110.0 . .
O4 C33 H33B 110.0 . .
C32 C33 H33B 110.0 . .
H33A C33 H33B 108.4 . .
C35 C34 C39 120.7(4) . .
C35 C34 O4 115.4(4) . .
C39 C34 O4 123.8(4) . .
C34 C35 C36 119.1(5) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C37 C36 C35 121.2(5) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C36 C37 C38 119.3(5) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C37 C38 C39 120.0 . .
C37 C38 C40 119.6(5) . .
C39 C38 C40 120.4(4) . .
C34 C39 C38 119.7(4) . .
C34 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
O5 C40 O6 124.9(5) . .
O5 C40 C38 122.4(5) . .
O6 C40 C38 112.7(4) . .
C31 C41 C32 120.2(3) . 2_566
C31 C41 C42 121.4(3) . .
C32 C41 C42 118.2(3) 2_566 .
O7 C42 C41 108.2(3) . .
O7 C42 H42A 110.1 . .
C41 C42 H42A 110.1 . .
O7 C42 H42B 110.1 . .
C41 C42 H42B 110.1 . .
H42A C42 H42B 108.4 . .
O7 C43 C48 124.6(4) . .
O7 C43 C44 115.2(3) . .
C48 C43 C44 120.2(4) . .
C43 C44 C45 119.3(4) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
C46 C45 C44 121.1(5) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C45 C46 C47 119.4(4) . .
C45 C46 H46 120.3 . .
C47 C46 H46 120.3 . .
C46 C47 C48 119.7(3) . .
C46 C47 C49 120.6(4) . .
C48 C47 C49 119.5(4) . .
C43 C48 C47 120.2(4) . .
C43 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
O9 C49 O8 123.5(4) . .
O9 C49 C47 118.4(4) . .
O8 C49 C47 118.1(3) . .
C51 C50 H50A 109.5 . .
C51 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C51 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O10 C51 C50 113.7(5) . .
O10 C51 H51A 108.8 . .
C50 C51 H51A 108.8 . .
O10 C51 H51B 108.8 . .
C50 C51 H51B 108.8 . .
H51A C51 H51B 107.7 . .
C1 N1 C5 119.0(3) . .
C1 N1 Cu1 126.2(3) . .
C5 N1 Cu1 114.7(2) . .
C6 N2 C10 121.2(3) . .
C6 N2 Cu1 119.1(2) . .
C10 N2 Cu1 119.5(3) . .
C15 N3 C11 119.8(3) . .
C15 N3 Cu1 125.3(3) . .
C11 N3 Cu1 114.7(2) . .
C23 O1 Cu1 118.8(2) . .
C28 O3 C30 118.6(3) . .
C34 O4 C33 116.4(3) . .
C43 O7 C42 117.1(3) . .
C49 O8 Cu1 117.1(2) . 1_455
C51 O10 H10 109.5 . .
C40 O6 H6 111(4) . .
H1A O1W H1B 104.2(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.928(3) .
Cu1 O1 1.935(3) .
Cu1 N1 2.008(3) .
Cu1 N3 2.020(3) .
Cu1 O8 2.141(2) 1_655
C1 N1 1.322(5) .
C1 C2 1.368(6) .
C1 H1 0.9300 .
C2 C3 1.341(6) .
C2 H2 0.9300 .
C3 C4 1.380(6) .
C3 H3 0.9300 .
C4 C5 1.377(5) .
C4 H4 0.9300 .
C5 N1 1.339(5) .
C5 C6 1.476(5) .
C6 N2 1.326(5) .
C6 C7 1.370(5) .
C7 C8 1.393(5) .
C7 H7 0.9300 .
C8 C9 1.380(5) .
C8 C16 1.477(6) .
C9 C10 1.371(5) .
C9 H9 0.9300 .
C10 N2 1.332(4) .
C10 C11 1.476(5) .
C11 N3 1.345(4) .
C11 C12 1.376(5) .
C12 C13 1.370(6) .
C12 H12 0.9300 .
C13 C14 1.360(6) .
C13 H13 0.9300 .
C14 C15 1.375(5) .
C14 H14 0.9300 .
C15 N3 1.326(5) .
C15 H15 0.9300 .
C16 C21 1.360(6) .
C16 C17 1.361(6) .
C17 C18 1.369(7) .
C17 H17 0.9300 .
C18 C19 1.342(7) .
C18 H18 0.9300 .
C19 C20 1.362(8) .
C19 C22 1.505(7) .
C20 C21 1.381(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O2 1.225(4) .
C23 O1 1.267(4) .
C23 C24 1.501(5) .
C24 C25 1.375(5) .
C24 C29 1.386(5) .
C25 C26 1.355(6) .
C25 H25 0.9300 .
C26 C27 1.363(6) .
C26 H26 0.9300 .
C27 C28 1.379(6) .
C27 H27 0.9300 .
C28 O3 1.366(4) .
C28 C29 1.378(5) .
C29 H29 0.9300 .
C30 O3 1.413(5) .
C30 C31 1.509(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C41 1.380(5) .
C31 C32 1.385(5) .
C32 C41 1.399(5) 2_566
C32 C33 1.494(5) .
C33 O4 1.392(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.352(6) .
C34 C39 1.359(6) .
C34 O4 1.376(5) .
C35 C36 1.378(7) .
C35 H35 0.9300 .
C36 C37 1.358(8) .
C36 H36 0.9300 .
C37 C38 1.358(7) .
C37 H37 0.9300 .
C38 C39 1.386(6) .
C38 C40 1.480(7) .
C39 H39 0.9300 .
C40 O5 1.209(6) .
C40 O6 1.307(6) .
C41 C32 1.399(5) 2_566
C41 C42 1.509(5) .
C42 O7 1.410(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O7 1.363(4) .
C43 C48 1.367(5) .
C43 C44 1.368(6) .
C44 C45 1.376(7) .
C44 H44 0.9300 .
C45 C46 1.364(6) .
C45 H45 0.9300 .
C46 C47 1.374(6) .
C46 H46 0.9300 .
C47 C48 1.383(5) .
C47 C49 1.498(5) .
C48 H48 0.9300 .
C49 O9 1.227(5) .
C49 O8 1.244(5) .
C50 C51 1.485(9) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 O10 1.405(7) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
O8 Cu1 2.141(2) 1_455
O10 H10 0.8200 .
O6 H6 0.96(7) .
O1W H1A 0.914(10) .
O1W H1B 0.911(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10 O8 0.82 2.09 2.839(4) 151.5 .
O1W H1A O2 0.914(10) 2.03(3) 2.898(6) 159(8) .
O6 H6 O9 0.96(7) 1.62(7) 2.548(5) 161(6) 1_665
O1W H1B O5 0.911(10) 2.029(19) 2.924(6) 167(7) 2_665
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
N1 C1 C2 C3 0.1(7) . .
C1 C2 C3 C4 0.0(7) . .
C2 C3 C4 C5 0.2(6) . .
C3 C4 C5 N1 -0.5(6) . .
C3 C4 C5 C6 179.4(4) . .
N1 C5 C6 N2 -0.4(5) . .
C4 C5 C6 N2 179.7(3) . .
N1 C5 C6 C7 177.3(4) . .
C4 C5 C6 C7 -2.7(6) . .
N2 C6 C7 C8 0.2(6) . .
C5 C6 C7 C8 -177.3(3) . .
C6 C7 C8 C9 -0.9(5) . .
C6 C7 C8 C16 176.2(3) . .
C7 C8 C9 C10 1.4(5) . .
C16 C8 C9 C10 -175.6(3) . .
C8 C9 C10 N2 -1.2(5) . .
C8 C9 C10 C11 177.8(3) . .
N2 C10 C11 N3 0.4(4) . .
C9 C10 C11 N3 -178.7(3) . .
N2 C10 C11 C12 179.7(3) . .
C9 C10 C11 C12 0.6(6) . .
N3 C11 C12 C13 0.6(6) . .
C10 C11 C12 C13 -178.6(3) . .
C11 C12 C13 C14 0.4(6) . .
C12 C13 C14 C15 -1.0(6) . .
C13 C14 C15 N3 0.8(6) . .
C9 C8 C16 C21 -3.9(6) . .
C7 C8 C16 C21 179.1(4) . .
C9 C8 C16 C17 173.5(4) . .
C7 C8 C16 C17 -3.5(6) . .
C21 C16 C17 C18 3.7(8) . .
C8 C16 C17 C18 -173.7(4) . .
C16 C17 C18 C19 0.6(8) . .
C17 C18 C19 C20 -4.7(9) . .
C17 C18 C19 C22 175.1(5) . .
C18 C19 C20 C21 4.5(10) . .
C22 C19 C20 C21 -175.2(6) . .
C17 C16 C21 C20 -3.9(8) . .
C8 C16 C21 C20 173.7(5) . .
C19 C20 C21 C16 -0.2(10) . .
O2 C23 C24 C25 -11.7(6) . .
O1 C23 C24 C25 169.5(3) . .
O2 C23 C24 C29 164.5(4) . .
O1 C23 C24 C29 -14.3(5) . .
C29 C24 C25 C26 -1.1(6) . .
C23 C24 C25 C26 175.1(4) . .
C24 C25 C26 C27 0.4(8) . .
C25 C26 C27 C28 -0.6(8) . .
C26 C27 C28 O3 -178.6(4) . .
C26 C27 C28 C29 1.5(7) . .
O3 C28 C29 C24 178.0(4) . .
C27 C28 C29 C24 -2.2(6) . .
C25 C24 C29 C28 1.9(6) . .
C23 C24 C29 C28 -174.3(3) . .
O3 C30 C31 C41 92.8(5) . .
O3 C30 C31 C32 -89.0(4) . .
C41 C31 C32 C41 1.8(7) . 2_566
C30 C31 C32 C41 -176.5(4) . 2_566
C41 C31 C32 C33 -176.4(4) . .
C30 C31 C32 C33 5.3(6) . .
C31 C32 C33 O4 -82.3(5) . .
C41 C32 C33 O4 99.4(4) 2_566 .
C39 C34 C35 C36 0.7(8) . .
O4 C34 C35 C36 -177.5(5) . .
C34 C35 C36 C37 -0.1(10) . .
C35 C36 C37 C38 -0.2(10) . .
C36 C37 C38 C39 -0.2(9) . .
C36 C37 C38 C40 179.8(6) . .
C35 C34 C39 C38 -1.1(7) . .
O4 C34 C39 C38 177.0(4) . .
C37 C38 C39 C34 0.8(7) . .
C40 C38 C39 C34 -179.1(4) . .
C37 C38 C40 O5 8.4(8) . .
C39 C38 C40 O5 -171.7(5) . .
C37 C38 C40 O6 -170.9(5) . .
C39 C38 C40 O6 9.1(6) . .
C32 C31 C41 C32 -1.8(7) . 2_566
C30 C31 C41 C32 176.4(4) . 2_566
C32 C31 C41 C42 174.8(4) . .
C30 C31 C41 C42 -6.9(6) . .
C31 C41 C42 O7 105.3(4) . .
C32 C41 C42 O7 -78.0(4) 2_566 .
O7 C43 C44 C45 -179.0(5) . .
C48 C43 C44 C45 -1.1(8) . .
C43 C44 C45 C46 2.2(10) . .
C44 C45 C46 C47 -1.8(9) . .
C45 C46 C47 C48 0.5(7) . .
C45 C46 C47 C49 176.2(5) . .
O7 C43 C48 C47 177.5(3) . .
C44 C43 C48 C47 -0.2(6) . .
C46 C47 C48 C43 0.5(6) . .
C49 C47 C48 C43 -175.2(3) . .
C46 C47 C49 O9 -13.0(6) . .
C48 C47 C49 O9 162.7(4) . .
C46 C47 C49 O8 169.7(4) . .
C48 C47 C49 O8 -14.6(5) . .
C2 C1 N1 C5 -0.5(6) . .
C2 C1 N1 Cu1 -176.8(3) . .
C4 C5 N1 C1 0.7(6) . .
C6 C5 N1 C1 -179.3(3) . .
C4 C5 N1 Cu1 177.4(3) . .
C6 C5 N1 Cu1 -2.5(4) . .
N2 Cu1 N1 C1 179.8(3) . .
O1 Cu1 N1 C1 -22.4(3) . .
N3 Cu1 N1 C1 -171.9(3) . .
O8 Cu1 N1 C1 69.4(3) 1_655 .
N2 Cu1 N1 C5 3.3(3) . .
O1 Cu1 N1 C5 161.1(3) . .
N3 Cu1 N1 C5 11.6(5) . .
O8 Cu1 N1 C5 -107.1(3) 1_655 .
C7 C6 N2 C10 0.1(5) . .
C5 C6 N2 C10 178.0(3) . .
C7 C6 N2 Cu1 -174.5(3) . .
C5 C6 N2 Cu1 3.3(4) . .
C9 C10 N2 C6 0.4(5) . .
C11 C10 N2 C6 -178.7(3) . .
C9 C10 N2 Cu1 175.0(3) . .
C11 C10 N2 Cu1 -4.1(4) . .
O1 Cu1 N2 C6 -81.6(4) . .
N1 Cu1 N2 C6 -3.7(3) . .
N3 Cu1 N2 C6 179.3(3) . .
O8 Cu1 N2 C6 92.0(3) 1_655 .
O1 Cu1 N2 C10 103.6(3) . .
N1 Cu1 N2 C10 -178.4(3) . .
N3 Cu1 N2 C10 4.6(3) . .
O8 Cu1 N2 C10 -82.7(3) 1_655 .
C14 C15 N3 C11 0.2(6) . .
C14 C15 N3 Cu1 174.9(3) . .
C12 C11 N3 C15 -0.9(5) . .
C10 C11 N3 C15 178.4(3) . .
C12 C11 N3 Cu1 -176.1(3) . .
C10 C11 N3 Cu1 3.2(4) . .
N2 Cu1 N3 C15 -179.1(3) . .
O1 Cu1 N3 C15 23.8(3) . .
N1 Cu1 N3 C15 172.6(3) . .
O8 Cu1 N3 C15 -67.4(3) 1_655 .
N2 Cu1 N3 C11 -4.1(2) . .
O1 Cu1 N3 C11 -161.2(2) . .
N1 Cu1 N3 C11 -12.5(5) . .
O8 Cu1 N3 C11 107.5(2) 1_655 .
O2 C23 O1 Cu1 -28.3(5) . .
C24 C23 O1 Cu1 150.5(2) . .
N2 Cu1 O1 C23 3.3(4) . .
N1 Cu1 O1 C23 -71.6(3) . .
N3 Cu1 O1 C23 97.6(2) . .
O8 Cu1 O1 C23 -170.8(2) 1_655 .
C29 C28 O3 C30 -0.4(6) . .
C27 C28 O3 C30 179.8(4) . .
C31 C30 O3 C28 -174.5(3) . .
C35 C34 O4 C33 -148.2(4) . .
C39 C34 O4 C33 33.6(6) . .
C32 C33 O4 C34 -176.2(3) . .
C48 C43 O7 C42 11.8(5) . .
C44 C43 O7 C42 -170.4(4) . .
C41 C42 O7 C43 171.6(3) . .
O9 C49 O8 Cu1 -9.0(5) . 1_455
C47 C49 O8 Cu1 168.2(2) . 1_455
