#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501576.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_4501576
loop_
_publ_author_name
'Hulvey, Zeric'
'Furman, Joshua D.'
'Turner, Sara A.'
'Tang, Min'
'Cheetham, Anthony K.'
_publ_section_title
;
 Dimensionality Trends in Metal−Organic Frameworks Containing
 Perfluorinated or Nonfluorinated Benzenedicarboxylates
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2041
_journal_paper_doi               10.1021/cg100121n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C68 H54 Cu4 N6 O17'
_chemical_formula_weight         1481.33
_chemical_name_common            Copper-bipyridylethane-isophthalate
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.109(16)
_cell_length_b                   11.109(16)
_cell_length_c                   46.95(9)
_cell_measurement_temperature    293(2)
_cell_volume                     5018(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Area Detector CCD'
_diffrn_measurement_method       'Phi and Omega Scans'
_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  0.1251
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            43304
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         11163
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0899P)²+19.8441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2467
_reflns_number_gt                6395
_reflns_number_total             11163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100121n_si_002.cif
_cod_data_source_block           compound_9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P3(1)
_cod_database_code               4501576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
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_group
C1 C 0.9649(16) 0.2778(17) 0.3384(4) 0.055(4) Uani 1 1 d . .
C2 C 0.9372(15) 0.2120(14) 0.3641(3) 0.043(4) Uani 1 1 d . .
H2 H 0.8473 0.1694 0.3713 0.051 Uiso 1 1 calc R .
C3 C 1.0412(15) 0.2076(16) 0.3797(3) 0.046(4) Uani 1 1 d . .
C4 C 1.1748(19) 0.274(2) 0.3677(4) 0.070(5) Uani 1 1 d . .
H4 H 1.2482 0.2782 0.3780 0.084 Uiso 1 1 calc R .
C5 C 1.200(2) 0.334(2) 0.3411(4) 0.075(6) Uani 1 1 d . .
H5 H 1.2889 0.3727 0.3334 0.091 Uiso 1 1 calc R .
C6 C 1.0958(17) 0.3359(18) 0.3257(3) 0.056(4) Uani 1 1 d . .
H6 H 1.1120 0.3748 0.3076 0.068 Uiso 1 1 calc R .
C7 C 0.8502(18) 0.2855(17) 0.3230(3) 0.051(4) Uani 1 1 d . .
C8 C 1.0145(19) 0.1363(17) 0.4083(4) 0.053(4) Uani 1 1 d . .
C36 C 0.3045(19) -0.2085(16) 0.3288(4) 0.067(5) Uani 1 1 d . .
H36 H 0.3115 -0.2884 0.3287 0.080 Uiso 1 1 calc R .
C33 C 0.2976(17) 0.0293(18) 0.3262(4) 0.070(5) Uani 1 1 d . .
H33 H 0.2929 0.1103 0.3245 0.083 Uiso 1 1 calc R .
C9 C 0.7221(17) 0.0361(17) 0.2405(3) 0.055(4) Uani 1 1 d . .
C37 C 0.4185(18) -0.0812(19) 0.3238(4) 0.062(5) Uani 1 1 d . .
H37 H 0.5031 -0.0776 0.3211 0.074 Uiso 1 1 calc R .
C10 C 0.6655(19) -0.0953(17) 0.2520(4) 0.064(5) Uani 1 1 d . .
H10 H 0.6271 -0.1124 0.2702 0.077 Uiso 1 1 calc R .
C26 C 0.6186(16) 0.7142(18) 0.3744(4) 0.055(4) Uani 1 1 d . .
C11 C 0.665(2) -0.200(2) 0.2370(4) 0.078(6) Uani 1 1 d . .
H11 H 0.6225 -0.2896 0.2447 0.093 Uiso 1 1 calc R .
C21 C 0.2875(15) 0.3800(16) 0.2045(4) 0.051(4) Uani 1 1 d . .
C12 C 0.728(2) -0.1766(19) 0.2105(4) 0.067(5) Uani 1 1 d . .
H12 H 0.7288 -0.2490 0.2007 0.081 Uiso 1 1 calc R .
C13 C 0.7903(17) -0.0440(15) 0.1986(3) 0.049(4) Uani 1 1 d . .
C25 C 0.6199(16) 0.6043(17) 0.3601(4) 0.054(4) Uani 1 1 d . .
H25 H 0.5818 0.5171 0.3685 0.065 Uiso 1 1 calc R .
C14 C 0.7900(15) 0.0598(15) 0.2142(3) 0.047(4) Uani 1 1 d . .
H14 H 0.8371 0.1500 0.2071 0.056 Uiso 1 1 calc R .
C15 C 0.8643(16) -0.017(2) 0.1705(3) 0.055(4) Uani 1 1 d . .
C30 C 0.6788(17) 0.6268(18) 0.3330(3) 0.053(4) Uani 1 1 d . .
C16 C 0.7136(17) 0.1477(19) 0.2556(3) 0.052(4) Uani 1 1 d . .
C29 C 0.7350(19) 0.7540(18) 0.3200(4) 0.066(5) Uani 1 1 d . .
H29 H 0.7723 0.7666 0.3018 0.079 Uiso 1 1 calc R .
C17 C 0.3755(17) 0.3220(16) 0.2450(3) 0.046(4) Uani 1 1 d . .
C18 C 0.2474(17) 0.2647(18) 0.2587(4) 0.061(5) Uani 1 1 d . .
H18 H 0.2343 0.2242 0.2766 0.073 Uiso 1 1 calc R .
C57 C 0.2568(15) 0.5524(14) 0.4398(3) 0.048(4) Uani 1 1 d . .
H57 H 0.3040 0.5223 0.4281 0.058 Uiso 1 1 calc R .
C58 C 0.1114(16) 0.4785(15) 0.4396(4) 0.053(4) Uani 1 1 d . .
H58 H 0.0654 0.3999 0.4282 0.064 Uiso 1 1 calc R .
C19 C 0.142(2) 0.2694(19) 0.2451(4) 0.070(5) Uani 1 1 d . .
H19 H 0.0569 0.2354 0.2542 0.084 Uiso 1 1 calc R .
C56 C 1.2019(17) 0.7975(17) 0.1760(3) 0.050(4) Uani 1 1 d . .
H56 H 1.2028 0.7183 0.1821 0.060 Uiso 1 1 calc R .
C20 C 0.161(2) 0.326(2) 0.2170(4) 0.071(5) Uani 1 1 d . .
H20 H 0.0873 0.3261 0.2075 0.085 Uiso 1 1 calc R .
C22 C 0.3918(16) 0.3781(15) 0.2185(3) 0.052(4) Uani 1 1 d . .
H22 H 0.4785 0.4165 0.2098 0.062 Uiso 1 1 calc R .
C61 C 0.2570(14) 0.7050(15) 0.4725(3) 0.048(4) Uani 1 1 d . .
H61 H 0.3032 0.7827 0.4841 0.058 Uiso 1 1 calc R .
C60 C 0.1117(16) 0.6317(17) 0.4721(3) 0.051(4) Uani 1 1 d . .
H60 H 0.0647 0.6622 0.4838 0.062 Uiso 1 1 calc R .
C32 C 0.6841(15) 0.5046(16) 0.3173(4) 0.050(4) Uani 1 1 d . .
C24 C 0.5000(16) 0.3197(17) 0.2606(3) 0.046(4) Uani 1 1 d . .
C23 C 0.3078(18) 0.4342(15) 0.1738(4) 0.059(5) Uani 1 1 d . .
C46 C 1.2083(15) 0.6976(18) 0.2499(4) 0.059(5) Uani 1 1 d . .
H46 H 1.2886 0.6912 0.2498 0.071 Uiso 1 1 calc R .
C34 C 0.173(2) -0.096(2) 0.3323(4) 0.071(5) Uani 1 1 d . .
H34 H 0.0907 -0.0955 0.3350 0.086 Uiso 1 1 calc R .
C52 C 1.3007(17) 0.9288(19) 0.1856(4) 0.057(4) Uani 1 1 d . .
C31 C 0.5674(17) 0.693(2) 0.4051(4) 0.063(5) Uani 1 1 d . .
C28 C 0.7356(19) 0.8625(18) 0.3340(4) 0.073(6) Uani 1 1 d . .
H28 H 0.7759 0.9502 0.3257 0.088 Uiso 1 1 calc R .
C47 C 1.2148(16) 0.8246(16) 0.2454(3) 0.052(4) Uani 1 1 d . .
C54 C 1.191(2) 1.015(2) 0.1573(4) 0.076(6) Uani 1 1 d . .
H54 H 1.1890 1.0933 0.1512 0.091 Uiso 1 1 calc R .
C45 C 1.0811(18) 0.5824(18) 0.2544(4) 0.059(5) Uani 1 1 d . .
H45 H 1.0783 0.4980 0.2568 0.071 Uiso 1 1 calc R .
C42 C -0.019(2) -0.1923(19) 0.4207(4) 0.072(5) Uani 1 1 d . .
H42 H -0.0974 -0.1887 0.4265 0.086 Uiso 1 1 calc R .
C53 C 1.2926(18) 1.0377(19) 0.1757(4) 0.060(5) Uani 1 1 d . .
H53 H 1.3562 1.1276 0.1815 0.072 Uiso 1 1 calc R .
C59 C 0.0358(14) 0.5184(19) 0.4556(4) 0.062(5) Uani 1 1 d . .
C49 C 0.9705(16) 0.7012(18) 0.2522(4) 0.067(5) Uani 1 1 d . .
H49 H 0.8899 0.7064 0.2543 0.080 Uiso 1 1 calc R .
C51 C 1.4037(19) 0.943(2) 0.2091(4) 0.091(7) Uani 1 1 d . .
H51A H 1.4178 0.8640 0.2085 0.110 Uiso 1 1 calc R .
H51B H 1.4926 1.0265 0.2058 0.110 Uiso 1 1 calc R .
C43 C 0.2113(17) -0.1079(18) 0.4208(3) 0.056(4) Uani 1 1 d . .
H43 H 0.3001 -0.0448 0.4272 0.067 Uiso 1 1 calc R .
C55 C 1.1049(19) 0.7884(19) 0.1576(3) 0.063(5) Uani 1 1 d . .
H55 H 1.0383 0.6998 0.1517 0.076 Uiso 1 1 calc R .
C38 C 0.048(2) -0.3496(17) 0.3402(4) 0.080(6) Uani 1 1 d . .
H38A H 0.0369 -0.4171 0.3258 0.097 Uiso 1 1 calc R .
H38B H -0.0319 -0.3369 0.3393 0.097 Uiso 1 1 calc R .
C44 C 0.1985(19) -0.2054(19) 0.4019(3) 0.059(5) Uani 1 1 d . .
H44 H 0.2770 -0.2059 0.3953 0.071 Uiso 1 1 calc R .
C39 C 0.055(2) -0.4060(19) 0.3700(4) 0.088(7) Uani 1 1 d . .
H39A H -0.0288 -0.4943 0.3733 0.105 Uiso 1 1 calc R .
H39B H 0.1338 -0.4211 0.3708 0.105 Uiso 1 1 calc R .
C40 C 0.0698(19) -0.3030(17) 0.3928(4) 0.062(5) Uani 1 1 d . .
C35 C 0.1753(16) -0.2161(16) 0.3340(3) 0.052(4) Uani 1 1 d . .
C27 C 0.674(2) 0.839(2) 0.3615(4) 0.073(5) Uani 1 1 d . .
H27 H 0.6713 0.9121 0.3707 0.087 Uiso 1 1 calc R .
C41 C -0.0389(18) -0.2941(18) 0.4026(4) 0.056(4) Uani 1 1 d . .
H41 H -0.1284 -0.3588 0.3968 0.068 Uiso 1 1 calc R .
C48 C 1.093(2) 0.823(2) 0.2454(4) 0.071(5) Uani 1 1 d . .
H48 H 1.0901 0.9033 0.2410 0.085 Uiso 1 1 calc R .
C50 C 1.3491(18) 0.952(2) 0.2379(4) 0.080(6) Uani 1 1 d . .
H50A H 1.4179 0.9663 0.2523 0.095 Uiso 1 1 calc R .
H50B H 1.3358 1.0319 0.2383 0.095 Uiso 1 1 calc R .
N1 N 0.4176(13) 0.0380(13) 0.3227(3) 0.046(3) Uani 1 1 d . .
N2 N 0.1043(14) -0.0955(13) 0.4309(3) 0.045(3) Uani 1 1 d . .
N3 N 0.9610(14) 0.5815(12) 0.2557(3) 0.046(3) Uani 1 1 d . .
N4 N 1.0953(14) 0.8957(15) 0.1469(3) 0.052(3) Uani 1 1 d . .
N5 N 0.3318(14) 0.6654(13) 0.4563(3) 0.055(3) Uani 1 1 d . .
O1 O 0.6195(13) 0.3891(13) 0.3289(2) 0.062(3) Uani 1 1 d . .
O2 O 0.8855(12) 0.3647(10) 0.3020(2) 0.055(3) Uani 1 1 d . .
O3 O 0.7292(11) 0.2112(10) 0.3312(2) 0.049(3) Uani 1 1 d . .
O4 O 0.7525(12) 0.5379(12) 0.2952(2) 0.065(3) Uani 1 1 d . .
O5 O 0.7906(11) 0.2724(11) 0.2472(2) 0.053(3) Uani 1 1 d . .
O6 O 0.6337(11) 0.1139(12) 0.2767(2) 0.060(3) Uani 1 1 d . .
O7 O 0.6109(12) 0.3816(13) 0.2492(2) 0.063(3) Uani 1 1 d . .
O8 O 0.4625(12) 0.2479(12) 0.2830(2) 0.063(3) Uani 1 1 d . .
O9 O 0.4084(14) 0.4516(17) 0.1606(3) 0.095(5) Uani 1 1 d . .
O10 O 0.2107(11) 0.4552(10) 0.1637(2) 0.053(3) Uani 1 1 d . .
O11 O 0.5448(10) 0.7891(11) 0.4151(2) 0.053(3) Uani 1 1 d . .
O12 O 0.5490(17) 0.5936(15) 0.4181(3) 0.101(5) Uani 1 1 d . .
O13 O 1.1274(11) 0.1605(11) 0.4214(2) 0.059(3) Uani 1 1 d . .
O14 O 0.8999(13) 0.0680(12) 0.4172(2) 0.065(3) Uani 1 1 d . .
O15 O 0.9320(12) 0.1008(13) 0.1613(2) 0.064(3) Uani 1 1 d . .
O16 O 0.8394(11) -0.1293(11) 0.1569(2) 0.061(3) Uani 1 1 d . .
O17 O 0.7384(10) 0.8685(14) 0.4555(3) 0.069(3) Uani 1 1 d D .
H17A H 0.795(14) 0.949(10) 0.448(3) 0.083 Uiso 1 1 d D .
H17B H 0.807(12) 0.876(17) 0.466(3) 0.083 Uiso 1 1 d D .
Cu1 Cu 0.5886(2) 0.22084(19) 0.30786(4) 0.0477(5) Uani 1 1 d . .
Cu2 Cu 0.77912(19) 0.4112(2) 0.27082(4) 0.0482(5) Uani 1 1 d . .
Cu3 Cu 0.13027(18) 0.0653(2) 0.45597(4) 0.0477(5) Uani 1 1 d . .
Cu4 Cu 0.53529(18) 0.7676(2) 0.45600(4) 0.0488(5) Uani 1 1 d . .
C62 C -0.124(6) 0.441(6) 0.4596(10) 0.064(7) Uiso 0.50 1 d P 1
H62A H -0.1482 0.3945 0.4780 0.077 Uiso 0.50 1 calc PR 1
H62B H -0.1568 0.5074 0.4594 0.077 Uiso 0.50 1 calc PR 1
C63 C -0.192(3) 0.340(4) 0.4375(8) 0.065(6) Uiso 0.50 1 d P 1
H63A H -0.1658 0.2694 0.4384 0.078 Uiso 0.50 1 calc PR 1
H63B H -0.1655 0.3850 0.4190 0.078 Uiso 0.50 1 calc PR 1
C64 C -0.347(3) 0.276(3) 0.4418(7) 0.052(5) Uiso 0.50 1 d P 1
C65 C -0.427(4) 0.310(4) 0.4239(8) 0.071(7) Uiso 0.50 1 d P 1
H65 H -0.3870 0.3670 0.4081 0.085 Uiso 0.50 1 calc PR 1
C66 C -0.571(3) 0.256(3) 0.4306(7) 0.053(6) Uiso 0.50 1 d P 1
H66 H -0.6190 0.2875 0.4196 0.063 Uiso 0.50 1 calc PR 1
C67 C -0.556(4) 0.148(4) 0.4687(8) 0.057(7) Uiso 0.50 1 d P 1
H67 H -0.5985 0.1002 0.4854 0.068 Uiso 0.50 1 calc PR 1
C68 C -0.418(4) 0.190(4) 0.4652(8) 0.066(7) Uiso 0.50 1 d P 1
H68 H -0.3717 0.1628 0.4779 0.079 Uiso 0.50 1 calc PR 1
N6 N -0.638(2) 0.170(2) 0.4497(5) 0.023(3) Uiso 0.50 1 d P 1
C69 C -0.351(3) 0.372(3) 0.4704(7) 0.052(5) Uiso 0.50 1 d P 2
C70 C -0.193(4) 0.465(4) 0.4734(8) 0.065(6) Uiso 0.50 1 d P 2
H70A H -0.1681 0.5617 0.4718 0.078 Uiso 0.50 1 calc PR 2
H70B H -0.1647 0.4513 0.4921 0.078 Uiso 0.50 1 calc PR 2
C71 C -0.427(4) 0.259(4) 0.4878(8) 0.066(7) Uiso 0.50 1 d P 2
H71 H -0.3866 0.2387 0.5030 0.079 Uiso 0.50 1 calc PR 2
C72 C -0.418(4) 0.390(4) 0.4486(8) 0.071(7) Uiso 0.50 1 d P 2
H72 H -0.3718 0.4674 0.4368 0.085 Uiso 0.50 1 calc PR 2
C73 C -0.556(3) 0.295(3) 0.4435(8) 0.053(6) Uiso 0.50 1 d P 2
H73 H -0.5954 0.3024 0.4266 0.063 Uiso 0.50 1 calc PR 2
C74 C -0.570(4) 0.174(4) 0.4811(8) 0.057(7) Uiso 0.50 1 d P 2
H74 H -0.6213 0.0960 0.4925 0.068 Uiso 0.50 1 calc PR 2
C75 C -0.122(6) 0.435(6) 0.4526(10) 0.064(7) Uiso 0.50 1 d P 2
H75A H -0.1478 0.4524 0.4340 0.077 Uiso 0.50 1 calc PR 2
H75B H -0.1520 0.3363 0.4536 0.077 Uiso 0.50 1 calc PR 2
N7 N -0.635(2) 0.193(2) 0.4616(5) 0.023(3) Uiso 0.50 1 d P 2
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'
H H 0.0000 0.0000 '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
C2 C1 C6 121.8(14) . .
C2 C1 C7 119.1(14) . .
C6 C1 C7 119.1(14) . .
C1 C2 C3 121.1(14) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C2 C3 C4 116.7(14) . .
C2 C3 C8 122.6(14) . .
C4 C3 C8 120.7(14) . .
C5 C4 C3 121.7(16) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 121.0(17) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 117.4(15) . .
C5 C6 H6 121.3 . .
C1 C6 H6 121.3 . .
O3 C7 O2 124.9(16) . .
O3 C7 C1 118.7(14) . .
O2 C7 C1 116.3(15) . .
O14 C8 O13 125.6(16) . .
O14 C8 C3 121.0(15) . .
O13 C8 C3 113.4(14) . .
C37 C36 C35 118.6(16) . .
C37 C36 H36 120.7 . .
C35 C36 H36 120.7 . .
N1 C33 C34 124.0(17) . .
N1 C33 H33 118.0 . .
C34 C33 H33 118.0 . .
C10 C9 C14 117.5(14) . .
C10 C9 C16 121.1(14) . .
C14 C9 C16 121.4(15) . .
N1 C37 C36 124.9(17) . .
N1 C37 H37 117.5 . .
C36 C37 H37 117.5 . .
C11 C10 C9 120.6(16) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C27 C26 C25 118.8(16) . .
C27 C26 C31 121.8(16) . .
C25 C26 C31 119.1(15) . .
C10 C11 C12 121.0(17) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C22 C21 C20 119.6(16) . .
C22 C21 C23 120.5(14) . .
C20 C21 C23 119.8(15) . .
C11 C12 C13 120.0(16) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 117.7(15) . .
C14 C13 C15 122.1(14) . .
C12 C13 C15 120.0(15) . .
C30 C25 C26 119.4(16) . .
C30 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C13 C14 C9 122.9(15) . .
C13 C14 H14 118.6 . .
C9 C14 H14 118.6 . .
O15 C15 O16 125.4(15) . .
O15 C15 C13 120.8(16) . .
O16 C15 C13 113.6(14) . .
C29 C30 C25 121.5(16) . .
C29 C30 C32 119.1(15) . .
C25 C30 C32 119.3(16) . .
O6 C16 O5 124.0(16) . .
O6 C16 C9 117.5(15) . .
O5 C16 C9 118.4(14) . .
C28 C29 C30 119.5(18) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C22 C17 C18 120.1(15) . .
C22 C17 C24 120.9(14) . .
C18 C17 C24 119.1(13) . .
C19 C18 C17 118.1(16) . .
C19 C18 H18 120.9 . .
C17 C18 H18 120.9 . .
N5 C57 C58 123.0(14) . .
N5 C57 H57 118.5 . .
C58 C57 H57 118.5 . .
C59 C58 C57 121.8(15) . .
C59 C58 H58 119.1 . .
C57 C58 H58 119.1 . .
C18 C19 C20 120.9(17) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C55 C56 C52 118.0(16) . .
C55 C56 H56 121.0 . .
C52 C56 H56 121.0 . .
C21 C20 C19 118.9(16) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C21 C22 C17 122.4(16) . .
C21 C22 H22 118.8 . .
C17 C22 H22 118.8 . .
N5 C61 C60 121.5(13) . .
N5 C61 H61 119.2 . .
C60 C61 H61 119.2 . .
C59 C60 C61 123.3(14) . .
C59 C60 H60 118.4 . .
C61 C60 H60 118.4 . .
O4 C32 O1 129.2(15) . .
O4 C32 C30 114.9(15) . .
O1 C32 C30 115.9(16) . .
O7 C24 O8 131.1(15) . .
O7 C24 C17 116.5(15) . .
O8 C24 C17 112.5(14) . .
O9 C23 O10 124.5(18) . .
O9 C23 C21 119.3(14) . .
O10 C23 C21 116.2(17) . .
C45 C46 C47 118.5(15) . .
C45 C46 H46 120.7 . .
C47 C46 H46 120.7 . .
C35 C34 C33 119.7(17) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.1 . .
C53 C52 C56 117.3(17) . .
C53 C52 C51 122.5(18) . .
C56 C52 C51 119.9(17) . .
O12 C31 O11 124.3(18) . .
O12 C31 C26 120.6(15) . .
O11 C31 C26 115.1(17) . .
C29 C28 C27 119.2(17) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C48 C47 C46 116.4(15) . .
C48 C47 C50 122.3(18) . .
C46 C47 C50 121.1(17) . .
N4 C54 C53 128(2) . .
N4 C54 H54 116.1 . .
C53 C54 H54 116.1 . .
N3 C45 C46 125.2(16) . .
N3 C45 H45 117.4 . .
C46 C45 H45 117.4 . .
C41 C42 N2 125.0(19) . .
C41 C42 H42 117.5 . .
N2 C42 H42 117.5 . .
C52 C53 C54 118.9(18) . .
C52 C53 H53 120.5 . .
C54 C53 H53 120.5 . .
C60 C59 C58 114.9(14) . .
C60 C59 C75 128(2) . .
C58 C59 C75 117(2) . .
C60 C59 C62 117(2) . .
C58 C59 C62 128(2) . .
C75 C59 C62 13(3) . .
N3 C49 C48 124.6(17) . .
N3 C49 H49 117.7 . .
C48 C49 H49 117.7 . .
C50 C51 C52 110.4(16) . .
C50 C51 H51A 109.6 . .
C52 C51 H51A 109.6 . .
C50 C51 H51B 109.6 . .
C52 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
N2 C43 C44 124.6(16) . .
N2 C43 H43 117.7 . .
C44 C43 H43 117.7 . .
N4 C55 C56 126.1(17) . .
N4 C55 H55 117.0 . .
C56 C55 H55 117.0 . .
C35 C38 C39 111.5(15) . .
C35 C38 H38A 109.3 . .
C39 C38 H38A 109.3 . .
C35 C38 H38B 109.3 . .
C39 C38 H38B 109.3 . .
H38A C38 H38B 108.0 . .
C43 C44 C40 119.5(16) . .
C43 C44 H44 120.2 . .
C40 C44 H44 120.2 . .
C40 C39 C38 110.0(17) . .
C40 C39 H39A 109.7 . .
C38 C39 H39A 109.7 . .
C40 C39 H39B 109.7 . .
C38 C39 H39B 109.6 . .
H39A C39 H39B 108.2 . .
C41 C40 C44 117.4(17) . .
C41 C40 C39 122.4(18) . .
C44 C40 C39 119.9(17) . .
C34 C35 C36 116.6(15) . .
C34 C35 C38 121.7(18) . .
C36 C35 C38 121.6(17) . .
C26 C27 C28 121.6(17) . .
C26 C27 H27 119.2 . .
C28 C27 H27 119.2 . .
C40 C41 C42 120.3(18) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C47 C48 C49 120.0(17) . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C47 C50 C51 113.1(16) . .
C47 C50 H50A 109.0 . .
C51 C50 H50A 109.0 . .
C47 C50 H50B 109.0 . .
C51 C50 H50B 109.0 . .
H50A C50 H50B 107.8 . .
C33 N1 C37 116.1(15) . .
C33 N1 Cu1 121.1(11) . .
C37 N1 Cu1 121.7(11) . .
C42 N2 C43 113.1(15) . .
C42 N2 Cu3 123.4(12) . .
C43 N2 Cu3 123.2(12) . .
C49 N3 C45 115.0(14) . .
C49 N3 Cu2 121.4(11) . .
C45 N3 Cu2 122.3(10) . .
C54 N4 C55 111.7(17) . .
C54 N4 Cu3 124.9(13) . 3_664
C55 N4 Cu3 122.8(13) . 3_664
C61 N5 C57 115.5(13) . .
C61 N5 Cu4 122.4(10) . .
C57 N5 Cu4 122.1(11) . .
C32 O1 Cu1 119.7(11) . .
C7 O2 Cu2 135.0(12) . .
C7 O3 Cu1 114.9(10) . .
C32 O4 Cu2 125.0(11) . .
C16 O5 Cu2 114.1(10) . .
C16 O6 Cu1 135.6(12) . .
C24 O7 Cu2 118.6(11) . .
C24 O8 Cu1 124.1(10) . .
C23 O10 Cu4 106.4(11) . 3_564
C31 O11 Cu4 106.1(11) . .
C8 O13 Cu3 124.0(10) . 1_655
C15 O16 Cu3 123.9(10) . 3_654
Cu4 O17 H17A 129(10) . .
Cu4 O17 H17B 139(10) . .
H17A O17 H17B 89(6) . .
O3 Cu1 O8 174.3(5) . .
O3 Cu1 O1 90.4(4) . .
O8 Cu1 O1 87.3(5) . .
O3 Cu1 N1 97.1(5) . .
O8 Cu1 N1 88.6(5) . .
O1 Cu1 N1 113.2(5) . .
O3 Cu1 O6 86.3(5) . .
O8 Cu1 O6 93.6(5) . .
O1 Cu1 O6 154.5(5) . .
N1 Cu1 O6 92.3(5) . .
O3 Cu1 Cu2 93.9(3) . .
O8 Cu1 Cu2 80.7(3) . .
O1 Cu1 Cu2 83.4(4) . .
N1 Cu1 Cu2 159.8(4) . .
O6 Cu1 Cu2 71.5(3) . .
O4 Cu2 O5 175.4(5) . .
O4 Cu2 O7 87.1(5) . .
O5 Cu2 O7 90.4(5) . .
O4 Cu2 N3 88.4(5) . .
O5 Cu2 N3 96.1(5) . .
O7 Cu2 N3 112.2(5) . .
O4 Cu2 O2 94.4(5) . .
O5 Cu2 O2 86.3(4) . .
O7 Cu2 O2 154.8(5) . .
N3 Cu2 O2 93.0(5) . .
O4 Cu2 Cu1 81.2(4) . .
O5 Cu2 Cu1 94.7(3) . .
O7 Cu2 Cu1 84.1(4) . .
N3 Cu2 Cu1 160.3(4) . .
O2 Cu2 Cu1 71.4(3) . .
O16 Cu3 O13 178.9(5) 2_545 1_455
O16 Cu3 N4 88.7(5) 2_545 2_655
O13 Cu3 N4 91.3(5) 1_455 2_655
O16 Cu3 N2 92.1(5) 2_545 .
O13 Cu3 N2 87.7(5) 1_455 .
N4 Cu3 N2 165.8(5) 2_655 .
O16 Cu3 N6 94.8(6) 2_545 1_655
O13 Cu3 N6 86.3(6) 1_455 1_655
N4 Cu3 N6 104.0(7) 2_655 1_655
N2 Cu3 N6 90.1(7) . 1_655
O16 Cu3 N7 86.3(6) 2_545 1_655
O13 Cu3 N7 94.8(6) 1_455 1_655
N4 Cu3 N7 91.0(7) 2_655 1_655
N2 Cu3 N7 103.2(7) . 1_655
N6 Cu3 N7 15.4(6) 1_655 1_655
O11 Cu4 O10 174.6(4) . 2_665
O11 Cu4 O17 86.7(5) . .
O10 Cu4 O17 87.9(5) 2_665 .
O11 Cu4 N5 93.1(5) . .
O10 Cu4 N5 92.2(5) 2_665 .
O17 Cu4 N5 179.6(7) . .
C63 C62 C59 111(3) . .
C63 C62 H62A 109.5 . .
C59 C62 H62A 109.5 . .
C63 C62 H62B 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 108.1 . .
C62 C63 C64 107(3) . .
C62 C63 H63A 110.2 . .
C64 C63 H63A 110.2 . .
C62 C63 H63B 110.3 . .
C64 C63 H63B 110.2 . .
H63A C63 H63B 108.5 . .
C68 C64 C65 116(3) . .
C68 C64 C63 123(3) . .
C65 C64 C63 121(3) . .
C64 C65 C66 118(3) . .
C64 C65 H65 120.8 . .
C66 C65 H65 120.8 . .
N6 C66 C65 126(3) . .
N6 C66 H66 116.8 . .
C65 C66 H66 116.8 . .
C68 C67 N6 126(3) . .
C68 C67 H67 117.1 . .
N6 C67 H67 117.1 . .
C67 C68 C64 118(3) . .
C67 C68 H68 120.9 . .
C64 C68 H68 120.9 . .
C66 N6 C67 114(3) . .
C66 N6 Cu3 126(2) . 1_455
C67 N6 Cu3 120(2) . 1_455
C72 C69 C71 117(3) . .
C72 C69 C70 120(3) . .
C71 C69 C70 122(3) . .
C75 C70 C69 112(3) . .
C75 C70 H70A 109.3 . .
C69 C70 H70A 109.3 . .
C75 C70 H70B 109.3 . .
C69 C70 H70B 109.3 . .
H70A C70 H70B 108.0 . .
C69 C71 C74 116(3) . .
C69 C71 H71 121.8 . .
C74 C71 H71 121.8 . .
C69 C72 C73 120(4) . .
C69 C72 H72 119.8 . .
C73 C72 H72 119.8 . .
N7 C73 C72 123(3) . .
N7 C73 H73 118.5 . .
C72 C73 H73 118.5 . .
N7 C74 C71 127(3) . .
N7 C74 H74 116.7 . .
C71 C74 H74 116.7 . .
C70 C75 C59 114(4) . .
C70 C75 H75A 108.8 . .
C59 C75 H75A 108.8 . .
C70 C75 H75B 108.8 . .
C59 C75 H75B 108.8 . .
H75A C75 H75B 107.7 . .
C74 N7 C73 115(3) . .
C74 N7 Cu3 124(2) . 1_455
C73 N7 Cu3 121(2) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.36(2) .
C1 C6 1.39(2) .
C1 C7 1.50(2) .
C2 C3 1.39(2) .
C2 H2 0.9300 .
C3 C4 1.40(2) .
C3 C8 1.51(2) .
C4 C5 1.37(2) .
C4 H4 0.9300 .
C5 C6 1.38(2) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O3 1.236(18) .
C7 O2 1.247(17) .
C8 O14 1.186(19) .
C8 O13 1.298(19) .
C36 C37 1.37(2) .
C36 C35 1.42(2) .
C36 H36 0.9300 .
C33 N1 1.30(2) .
C33 C34 1.42(2) .
C33 H33 0.9300 .
C9 C10 1.38(2) .
C9 C14 1.40(2) .
C9 C16 1.47(2) .
C37 N1 1.33(2) .
C37 H37 0.9300 .
C10 C11 1.36(2) .
C10 H10 0.9300 .
C26 C27 1.35(2) .
C26 C25 1.40(2) .
C26 C31 1.52(2) .
C11 C12 1.38(2) .
C11 H11 0.9300 .
C21 C22 1.34(2) .
C21 C20 1.36(2) .
C21 C23 1.53(2) .
C12 C13 1.39(2) .
C12 H12 0.9300 .
C13 C14 1.37(2) .
C13 C15 1.50(2) .
C25 C30 1.39(2) .
C25 H25 0.9300 .
C14 H14 0.9300 .
C15 O15 1.213(19) .
C15 O16 1.31(2) .
C30 C29 1.37(2) .
C30 C32 1.57(2) .
C16 O6 1.256(18) .
C16 O5 1.274(19) .
C29 C28 1.37(2) .
C29 H29 0.9300 .
C17 C22 1.36(2) .
C17 C18 1.39(2) .
C17 C24 1.58(2) .
C18 C19 1.35(2) .
C18 H18 0.9300 .
C57 N5 1.350(19) .
C57 C58 1.40(2) .
C57 H57 0.9300 .
C58 C59 1.36(2) .
C58 H58 0.9300 .
C19 C20 1.43(2) .
C19 H19 0.9300 .
C56 C55 1.35(2) .
C56 C52 1.39(2) .
C56 H56 0.9300 .
C20 H20 0.9300 .
C22 H22 0.9300 .
C61 N5 1.351(18) .
C61 C60 1.40(2) .
C61 H61 0.9300 .
C60 C59 1.35(2) .
C60 H60 0.9300 .
C32 O4 1.230(19) .
C32 O1 1.239(19) .
C24 O7 1.194(18) .
C24 O8 1.258(18) .
C23 O9 1.21(2) .
C23 O10 1.303(18) .
C46 C45 1.37(2) .
C46 C47 1.39(2) .
C46 H46 0.9300 .
C34 C35 1.35(2) .
C34 H34 0.9300 .
C52 C53 1.34(2) .
C52 C51 1.54(3) .
C31 O12 1.19(2) .
C31 O11 1.302(18) .
C28 C27 1.42(2) .
C28 H28 0.9300 .
C47 C48 1.35(2) .
C47 C50 1.50(2) .
C54 N4 1.31(2) .
C54 C53 1.34(3) .
C54 H54 0.9300 .
C45 N3 1.331(19) .
C45 H45 0.9300 .
C42 C41 1.34(2) .
C42 N2 1.34(2) .
C42 H42 0.9300 .
C53 H53 0.9300 .
C59 C75 1.53(6) .
C59 C62 1.55(6) .
C49 N3 1.29(2) .
C49 C48 1.39(2) .
C49 H49 0.9300 .
C51 C50 1.51(3) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C43 N2 1.35(2) .
C43 C44 1.35(2) .
C43 H43 0.9300 .
C55 N4 1.35(2) .
C55 H55 0.9300 .
C38 C35 1.48(2) .
C38 C39 1.55(3) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C44 C40 1.36(2) .
C44 H44 0.9300 .
C39 C40 1.52(3) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.34(2) .
C27 H27 0.9300 .
C41 H41 0.9300 .
C48 H48 0.9300 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
N1 Cu1 2.088(12) .
N2 Cu3 2.035(13) .
N3 Cu2 2.085(12) .
N4 Cu3 2.009(15) 3_664
N5 Cu4 1.958(14) .
O1 Cu1 1.986(12) .
O2 Cu2 2.101(11) .
O3 Cu1 1.953(11) .
O4 Cu2 1.948(11) .
O5 Cu2 1.954(11) .
O6 Cu1 2.097(11) .
O7 Cu2 2.003(12) .
O8 Cu1 1.959(11) .
O10 Cu4 1.938(11) 3_564
O11 Cu4 1.932(11) .
O13 Cu3 1.947(11) 1_655
O16 Cu3 1.931(11) 3_654
O17 Cu4 1.954(10) .
O17 H17A 0.87(5) .
O17 H17B 0.86(5) .
Cu1 Cu2 2.739(4) .
Cu3 O16 1.931(11) 2_545
Cu3 O13 1.947(11) 1_455
Cu3 N4 2.010(15) 2_655
Cu3 N6 2.25(2) 1_655
Cu3 N7 2.28(2) 1_655
Cu4 O10 1.938(11) 2_665
C62 C63 1.43(6) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.52(4) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C68 1.41(5) .
C64 C65 1.40(5) .
C65 C66 1.43(5) .
C65 H65 0.9300 .
C66 N6 1.25(4) .
C66 H66 0.9300 .
C67 C68 1.38(5) .
C67 N6 1.38(4) .
C67 H67 0.9300 .
C68 H68 0.9300 .
N6 Cu3 2.25(2) 1_455
C69 C72 1.34(5) .
C69 C71 1.38(4) .
C69 C70 1.54(5) .
C70 C75 1.40(6) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C74 1.42(5) .
C71 H71 0.9300 .
C72 C73 1.37(5) .
C72 H72 0.9300 .
C73 N7 1.34(4) .
C73 H73 0.9300 .
C74 N7 1.24(4) .
C74 H74 0.9300 .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
N7 Cu3 2.28(2) 1_455
