#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007523.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_7007523
loop_
_publ_author_name
'Wu, Chuan-De'
'Lin, Wenbin'
_publ_section_title
;
 Homochiral porous solids based on 1D coordination polymers built from
 46-membered macrocycles.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4563
_journal_page_last               4569
_journal_paper_doi               10.1039/b606817k
_journal_year                    2006
_chemical_formula_sum            'C84 H102 Cu N8 O22'
_chemical_formula_weight         1639.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 118.535(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.153(1)
_cell_length_b                   16.217(1)
_cell_length_c                   21.2146(9)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.01
_cell_volume                     9718.1(10)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58989
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6222
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         21571
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0988P)²+59.9892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2703
_reflns_number_gt                15486
_reflns_number_total             21571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606817k.txt
_cod_data_source_block           new3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9718.0(8)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7007523
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.1306
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24615(2) 0.79697(5) 0.26191(3) 0.03814(18) Uani 1 1 d . . .
O1 O 0.31911(15) 0.6785(3) -0.3435(2) 0.0479(11) Uani 1 1 d . . .
O2 O 0.39170(16) 0.8093(3) -0.3142(2) 0.0466(10) Uani 1 1 d . . .
O3 O 0.63912(16) 0.3204(3) 0.8524(2) 0.0506(11) Uani 1 1 d . . .
O4 O 0.67023(17) 0.4911(3) 0.8896(2) 0.0464(10) Uani 1 1 d . . .
O5 O 0.20313(18) 0.6680(3) 0.2272(3) 0.0509(11) Uani 1 1 d . . .
H5B H 0.2071 0.6457 0.1947 0.061 Uiso 1 1 calc R . .
H5C H 0.1863 0.6513 0.2486 0.061 Uiso 1 1 d R . .
N1 N 0.27157(17) 0.7850(3) 0.1910(2) 0.0381(11) Uani 1 1 d . . .
N2 N 0.68873(17) 0.3575(3) 0.1872(3) 0.0382(11) Uani 1 1 d . . .
N3 N 0.30371(19) 0.7387(3) 0.3375(3) 0.0416(12) Uani 1 1 d . . .
N4 N 0.72396(18) 0.3217(3) 0.3350(3) 0.0414(12) Uani 1 1 d . . .
C1 C 0.2825(2) 0.7113(4) 0.1753(3) 0.0388(13) Uani 1 1 d . . .
H1A H 0.2781 0.6639 0.1976 0.047 Uiso 1 1 calc R . .
C2 C 0.3002(2) 0.7013(4) 0.1278(4) 0.0427(14) Uani 1 1 d . . .
H2A H 0.3081 0.6478 0.1188 0.051 Uiso 1 1 calc R . .
C3 C 0.3063(2) 0.7700(4) 0.0930(3) 0.0399(14) Uani 1 1 d . . .
C4 C 0.2961(2) 0.8467(4) 0.1114(3) 0.0388(13) Uani 1 1 d . . .
H4A H 0.3016 0.8954 0.0917 0.047 Uiso 1 1 calc R . .
C5 C 0.2780(2) 0.8515(4) 0.1580(3) 0.0409(14) Uani 1 1 d . . .
H5A H 0.2694 0.9042 0.1676 0.049 Uiso 1 1 calc R . .
C6 C 0.3249(2) 0.7568(4) 0.0420(3) 0.0432(15) Uani 1 1 d . . .
H6A H 0.3320 0.7018 0.0350 0.052 Uiso 1 1 calc R . .
C7 C 0.3324(2) 0.8166(4) 0.0049(3) 0.0434(15) Uani 1 1 d . . .
H7A H 0.3275 0.8721 0.0144 0.052 Uiso 1 1 calc R . .
C8 C 0.3477(2) 0.8022(4) -0.0497(3) 0.0418(13) Uani 1 1 d . . .
C9 C 0.3508(2) 0.8654(4) -0.0888(4) 0.0417(14) Uani 1 1 d . . .
H9A H 0.3452 0.9198 -0.0780 0.050 Uiso 1 1 calc R . .
C10 C 0.3619(2) 0.8540(4) -0.1454(3) 0.0365(13) Uani 1 1 d . . .
C11 C 0.3634(2) 0.9212(4) -0.1885(4) 0.0467(15) Uani 1 1 d . . .
H11A H 0.3579 0.9759 -0.1783 0.056 Uiso 1 1 calc R . .
C12 C 0.3728(3) 0.9070(4) -0.2436(4) 0.0458(16) Uani 1 1 d . . .
H12A H 0.3734 0.9520 -0.2717 0.055 Uiso 1 1 calc R . .
C13 C 0.3815(2) 0.8265(4) -0.2599(3) 0.0386(13) Uani 1 1 d . . .
C14 C 0.3811(2) 0.7590(4) -0.2194(3) 0.0365(12) Uani 1 1 d . . .
C15 C 0.3717(2) 0.7729(3) -0.1608(3) 0.0344(12) Uani 1 1 d . . .
C16 C 0.3705(2) 0.7081(4) -0.1168(3) 0.0405(14) Uani 1 1 d . . .
H16A H 0.3786 0.6538 -0.1240 0.049 Uiso 1 1 calc R . .
C17 C 0.3581(3) 0.7214(4) -0.0647(4) 0.0477(17) Uani 1 1 d . . .
H17A H 0.3563 0.6760 -0.0378 0.057 Uiso 1 1 calc R . .
C18 C 0.2488(3) 0.7042(6) -0.4507(5) 0.087(3) Uani 1 1 d . . .
H18A H 0.2255 0.6805 -0.4966 0.130 Uiso 1 1 calc R . .
H18B H 0.2635 0.7527 -0.4596 0.130 Uiso 1 1 calc R . .
H18C H 0.2330 0.7205 -0.4230 0.130 Uiso 1 1 calc R . .
C19 C 0.2857(3) 0.6423(5) -0.4100(4) 0.065(2) Uani 1 1 d . . .
H19A H 0.2713 0.5929 -0.4010 0.078 Uiso 1 1 calc R . .
H19B H 0.3018 0.6253 -0.4378 0.078 Uiso 1 1 calc R . .
C20 C 0.3741(4) 0.8177(6) -0.4350(4) 0.084(3) Uani 1 1 d . . .
H20A H 0.3604 0.8530 -0.4777 0.126 Uiso 1 1 calc R . .
H20B H 0.3565 0.7658 -0.4455 0.126 Uiso 1 1 calc R . .
H20C H 0.4073 0.8063 -0.4212 0.126 Uiso 1 1 calc R . .
C21 C 0.3715(3) 0.8607(6) -0.3748(4) 0.066(2) Uani 1 1 d . . .
H21A H 0.3888 0.9136 -0.3641 0.079 Uiso 1 1 calc R . .
H21B H 0.3380 0.8724 -0.3882 0.079 Uiso 1 1 calc R . .
C22 C 0.3909(2) 0.6737(4) -0.2367(3) 0.0343(12) Uani 1 1 d . . .
C23 C 0.3585(2) 0.6351(4) -0.2987(3) 0.0404(14) Uani 1 1 d . . .
C24 C 0.3662(2) 0.5521(4) -0.3147(3) 0.0408(13) Uani 1 1 d . . .
H24A H 0.3437 0.5262 -0.3578 0.049 Uiso 1 1 calc R . .
C25 C 0.4050(2) 0.5115(4) -0.2685(3) 0.0425(14) Uani 1 1 d . . .
H25A H 0.4094 0.4564 -0.2794 0.051 Uiso 1 1 calc R . .
C26 C 0.4395(2) 0.5470(4) -0.2042(3) 0.0379(13) Uani 1 1 d . . .
C27 C 0.4799(2) 0.5019(4) -0.1540(3) 0.0430(14) Uani 1 1 d . . .
H27A H 0.4846 0.4473 -0.1655 0.052 Uiso 1 1 calc R . .
C28 C 0.5123(2) 0.5355(4) -0.0892(3) 0.0420(14) Uani 1 1 d . . .
C29 C 0.5068(2) 0.6205(4) -0.0757(3) 0.0420(14) Uani 1 1 d . . .
H29A H 0.5303 0.6459 -0.0331 0.050 Uiso 1 1 calc R . .
C30 C 0.4678(2) 0.6666(4) -0.1238(3) 0.0364(12) Uani 1 1 d . . .
H30A H 0.4647 0.7225 -0.1132 0.044 Uiso 1 1 calc R . .
C31 C 0.4330(2) 0.6307(4) -0.1880(3) 0.0335(12) Uani 1 1 d . . .
C32 C 0.5491(3) 0.4832(5) -0.0370(4) 0.0520(17) Uani 1 1 d . . .
H32A H 0.5561 0.4336 -0.0539 0.062 Uiso 1 1 calc R . .
C33 C 0.5736(2) 0.4990(4) 0.0316(4) 0.0444(14) Uani 1 1 d . . .
H33A H 0.5666 0.5486 0.0484 0.053 Uiso 1 1 calc R . .
C34 C 0.6610(2) 0.3242(4) 0.1224(3) 0.0432(15) Uani 1 1 d . . .
H34A H 0.6684 0.2711 0.1115 0.052 Uiso 1 1 calc R . .
C35 C 0.6218(2) 0.3659(5) 0.0711(3) 0.0490(16) Uani 1 1 d . . .
H35A H 0.6019 0.3404 0.0263 0.059 Uiso 1 1 calc R . .
C36 C 0.6114(2) 0.4462(4) 0.0852(4) 0.0424(14) Uani 1 1 d . . .
C37 C 0.6407(2) 0.4778(4) 0.1538(4) 0.0439(14) Uani 1 1 d . . .
H37A H 0.6348 0.5306 0.1673 0.053 Uiso 1 1 calc R . .
C38 C 0.6780(2) 0.4316(4) 0.2009(4) 0.0446(15) Uani 1 1 d . . .
H38A H 0.6977 0.4542 0.2471 0.054 Uiso 1 1 calc R . .
C39 C 0.2991(2) 0.6777(4) 0.3761(3) 0.0451(14) Uani 1 1 d . . .
H39A H 0.2684 0.6610 0.3669 0.054 Uiso 1 1 calc R . .
C40 C 0.3395(3) 0.6376(4) 0.4304(3) 0.0470(15) Uani 1 1 d . . .
H40A H 0.3356 0.5929 0.4560 0.056 Uiso 1 1 calc R . .
C41 C 0.3838(2) 0.6623(4) 0.4463(3) 0.0467(16) Uani 1 1 d . . .
C42 C 0.3873(3) 0.7247(5) 0.4035(4) 0.0572(19) Uani 1 1 d . . .
H42A H 0.4175 0.7428 0.4113 0.069 Uiso 1 1 calc R . .
C43 C 0.3470(2) 0.7595(5) 0.3504(4) 0.0487(16) Uani 1 1 d . . .
H43A H 0.3501 0.8008 0.3212 0.058 Uiso 1 1 calc R . .
C44 C 0.4278(3) 0.6282(5) 0.5045(4) 0.0494(16) Uani 1 1 d . . .
H44A H 0.4565 0.6546 0.5134 0.059 Uiso 1 1 calc R . .
C45 C 0.4314(3) 0.5654(5) 0.5448(4) 0.0548(18) Uani 1 1 d . . .
H45A H 0.4028 0.5393 0.5368 0.066 Uiso 1 1 calc R . .
C46 C 0.4760(2) 0.5312(5) 0.6020(4) 0.0505(17) Uani 1 1 d . . .
C47 C 0.4735(2) 0.4630(5) 0.6411(4) 0.0501(16) Uani 1 1 d . . .
H47A H 0.4436 0.4408 0.6305 0.060 Uiso 1 1 calc R . .
C48 C 0.5149(2) 0.4275(4) 0.6956(3) 0.0426(14) Uani 1 1 d . . .
C49 C 0.5124(2) 0.3599(5) 0.7365(4) 0.0509(16) Uani 1 1 d . . .
H49A H 0.4824 0.3390 0.7274 0.061 Uiso 1 1 calc R . .
C50 C 0.5531(2) 0.3252(4) 0.7888(4) 0.0489(16) Uani 1 1 d . . .
H50A H 0.5511 0.2804 0.8162 0.059 Uiso 1 1 calc R . .
C51 C 0.5981(2) 0.3552(4) 0.8027(3) 0.0420(14) Uani 1 1 d . . .
C52 C 0.6025(2) 0.4200(4) 0.7631(3) 0.0378(13) Uani 1 1 d . . .
C53 C 0.5607(2) 0.4583(4) 0.7108(3) 0.0395(13) Uani 1 1 d . . .
C54 C 0.5617(2) 0.5272(4) 0.6701(3) 0.0440(15) Uani 1 1 d . . .
H54A H 0.5912 0.5501 0.6791 0.053 Uiso 1 1 calc R . .
C55 C 0.5201(3) 0.5612(4) 0.6177(4) 0.0485(16) Uani 1 1 d . . .
H55A H 0.5219 0.6072 0.5913 0.058 Uiso 1 1 calc R . .
C56 C 0.6374(3) 0.2619(5) 0.9030(5) 0.066(2) Uani 1 1 d . . .
H56A H 0.6221 0.2101 0.8781 0.079 Uiso 1 1 calc R . .
H56B H 0.6187 0.2851 0.9248 0.079 Uiso 1 1 calc R . .
C57 C 0.6871(3) 0.2450(5) 0.9602(4) 0.072(2) Uani 1 1 d . . .
H57A H 0.6866 0.2056 0.9949 0.108 Uiso 1 1 calc R . .
H57B H 0.7019 0.2965 0.9849 0.108 Uiso 1 1 calc R . .
H57C H 0.7053 0.2218 0.9383 0.108 Uiso 1 1 calc R . .
C58 C 0.6838(4) 0.4929(6) 1.0089(4) 0.076(3) Uani 1 1 d . . .
H58A H 0.7083 0.4931 1.0594 0.115 Uiso 1 1 calc R . .
H58B H 0.6639 0.4437 0.9993 0.115 Uiso 1 1 calc R . .
H58C H 0.6642 0.5424 0.9988 0.115 Uiso 1 1 calc R . .
C59 C 0.7063(3) 0.4920(5) 0.9632(4) 0.0572(18) Uani 1 1 d . . .
H59A H 0.7265 0.5414 0.9727 0.069 Uiso 1 1 calc R . .
H59B H 0.7266 0.4425 0.9737 0.069 Uiso 1 1 calc R . .
C60 C 0.6502(2) 0.4447(3) 0.7741(3) 0.0342(12) Uani 1 1 d . . .
C61 C 0.6836(2) 0.4768(4) 0.8378(3) 0.0375(13) Uani 1 1 d . . .
C62 C 0.7296(2) 0.4966(4) 0.8500(3) 0.0418(14) Uani 1 1 d . . .
H62A H 0.7529 0.5149 0.8961 0.050 Uiso 1 1 calc R . .
C63 C 0.7405(2) 0.4895(4) 0.7961(4) 0.0417(14) Uani 1 1 d . . .
H63A H 0.7712 0.5048 0.8044 0.050 Uiso 1 1 calc R . .
C64 C 0.7074(2) 0.4601(4) 0.7277(3) 0.0382(13) Uani 1 1 d . . .
C65 C 0.7183(2) 0.4511(4) 0.6711(4) 0.0436(14) Uani 1 1 d . . .
H65A H 0.7489 0.4668 0.6787 0.052 Uiso 1 1 calc R . .
C66 C 0.6862(2) 0.4204(4) 0.6051(3) 0.0451(15) Uani 1 1 d . . .
C67 C 0.6426(2) 0.3928(5) 0.5972(3) 0.0464(16) Uani 1 1 d . . .
H67A H 0.6208 0.3682 0.5529 0.056 Uiso 1 1 calc R . .
C68 C 0.6300(2) 0.3994(4) 0.6496(3) 0.0420(14) Uani 1 1 d . . .
H68A H 0.5998 0.3806 0.6411 0.050 Uiso 1 1 calc R . .
C69 C 0.6617(2) 0.4342(4) 0.7171(3) 0.0367(12) Uani 1 1 d . . .
C70 C 0.7002(3) 0.4129(4) 0.5490(4) 0.0463(15) Uani 1 1 d . . .
H70A H 0.7303 0.4344 0.5595 0.056 Uiso 1 1 calc R . .
C71 C 0.6746(3) 0.3787(5) 0.4846(3) 0.0483(16) Uani 1 1 d . . .
H71A H 0.6429 0.3638 0.4711 0.058 Uiso 1 1 calc R . .
C72 C 0.6812(2) 0.2987(5) 0.3244(3) 0.0464(13) Uani 1 1 d . . .
H72A H 0.6614 0.2687 0.2820 0.056 Uiso 1 1 calc R . .
C73 C 0.6643(2) 0.3157(4) 0.3711(3) 0.0488(17) Uani 1 1 d . . .
H73A H 0.6341 0.2959 0.3618 0.059 Uiso 1 1 calc R . .
C74 C 0.6919(2) 0.3626(4) 0.4332(3) 0.0465(16) Uani 1 1 d . . .
C75 C 0.7356(2) 0.3894(5) 0.4425(3) 0.0482(16) Uani 1 1 d . . .
H75A H 0.7552 0.4227 0.4827 0.058 Uiso 1 1 calc R . .
C76 C 0.7506(2) 0.3677(4) 0.3933(3) 0.0456(15) Uani 1 1 d . . .
H76A H 0.7808 0.3859 0.4012 0.055 Uiso 1 1 calc R . .
O101 O -0.20615(18) 1.4318(3) -0.6994(3) 0.0585(13) Uiso 1 1 d . . .
O102 O -0.2490(7) 1.5690(11) -0.7119(10) 0.254(8) Uiso 1 1 d D . .
O103 O 0.1459(4) 0.6103(8) 0.0750(6) 0.150(4) Uiso 1 1 d . . .
O104 O 0.5000 0.359(2) 0.5000 0.308(15) Uiso 1 2 d S . .
O105 O 0.5000 0.806(2) 0.5000 0.289(13) Uiso 1 2 d S . .
O106 O 0.5636(7) 0.1837(14) 0.3158(11) 0.260(8) Uiso 1 1 d . . .
O107 O 0.3863(7) 0.9427(12) 0.3108(10) 0.125(6) Uiso 0.50 1 d P . .
O108 O 0.5830(7) 0.2447(12) 0.4441(10) 0.245(8) Uiso 1 1 d . . .
O109 O 0.4821(11) 0.107(2) 0.2264(17) 0.196(11) Uiso 0.50 1 d P . .
N5 N -0.1767(4) 1.5775(6) -1.3626(5) 0.090(2) Uiso 1 1 d . . .
O6 O -0.2177(8) 1.5684(14) -1.3891(11) 0.255(8) Uiso 1 1 d . . .
O7 O -0.1498(6) 1.5740(10) -1.3863(9) 0.203(6) Uiso 1 1 d . . .
O8 O -0.1567(5) 1.6037(9) -1.3006(8) 0.175(5) Uiso 1 1 d . . .
N6 N 0.1668(6) 0.5333(12) -0.0596(12) 0.171(6) Uiso 1 1 d D . .
O9 O 0.1753(5) 0.5313(9) -0.0036(8) 0.176(5) Uiso 1 1 d D . .
O10 O 0.1168(8) 0.546(2) -0.0969(12) 0.364(15) Uiso 1 1 d D . .
O11 O 0.1750(7) 0.5404(13) -0.1065(11) 0.238(8) Uiso 1 1 d . . .
O12 O 0.0625(4) 1.3092(8) -0.3036(6) 0.149(4) Uiso 1 1 d . . .
N7 N 0.0428(3) 1.2113(5) -0.2492(5) 0.081(2) Uiso 1 1 d . . .
C77 C -0.0081(5) 1.2176(11) -0.2866(9) 0.135(5) Uiso 1 1 d . . .
H77A H -0.0177 1.2602 -0.3237 0.203 Uiso 1 1 calc R . .
H77B H -0.0193 1.2323 -0.2525 0.203 Uiso 1 1 calc R . .
H77C H -0.0217 1.1645 -0.3090 0.203 Uiso 1 1 calc R . .
C78 C 0.0629(5) 1.1524(9) -0.1938(8) 0.120(4) Uiso 1 1 d . . .
H78A H 0.0975 1.1535 -0.1730 0.180 Uiso 1 1 calc R . .
H78B H 0.0511 1.0974 -0.2134 0.180 Uiso 1 1 calc R . .
H78C H 0.0542 1.1653 -0.1566 0.180 Uiso 1 1 calc R . .
C79 C 0.0754(6) 1.2554(10) -0.2606(8) 0.121(4) Uiso 1 1 d . . .
H79A H 0.1082 1.2426 -0.2339 0.145 Uiso 1 1 calc R . .
O13 O 0.5624(7) 0.2080(12) 0.9810(10) 0.249(7) Uiso 1 1 d . . .
N8 N 0.4792(6) 0.1836(11) 0.8921(9) 0.164(5) Uiso 1 1 d . . .
C80 C 0.5281(13) 0.164(2) 0.9379(19) 0.275(14) Uiso 1 1 d D . .
C81 C 0.4794(11) 0.268(2) 0.9010(17) 0.302(15) Uiso 1 1 d D . .
H81A H 0.5116 0.2861 0.9343 0.453 Uiso 1 1 calc R . .
H81B H 0.4581 0.2820 0.9204 0.453 Uiso 1 1 calc R . .
H81C H 0.4686 0.2950 0.8545 0.453 Uiso 1 1 calc R . .
C82 C 0.4580(9) 0.0969(17) 0.8643(13) 0.212(10) Uiso 1 1 d . . .
H82A H 0.4826 0.0549 0.8877 0.318 Uiso 1 1 calc R . .
H82B H 0.4458 0.0943 0.8123 0.318 Uiso 1 1 calc R . .
H82C H 0.4321 0.0866 0.8753 0.318 Uiso 1 1 calc R . .
O14 O -0.2348(3) 1.6908(6) -0.7783(5) 0.121(3) Uiso 1 1 d D . .
C83 C -0.2291(7) 1.7595(14) -0.8121(11) 0.169(7) Uiso 1 1 d . . .
O15 O 0.0204(7) 0.3832(12) -0.0063(12) 0.249(8) Uiso 1 1 d . . .
C84 C 0.0020(7) 0.3837(12) -0.0765(11) 0.155(6) Uiso 1 1 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
_geom_angle_publ_flag
N3 Cu1 N2 178.8(2) . 3_455 ?
N3 Cu1 N4 90.5(2) . 3_455 ?
N2 Cu1 N4 88.85(19) 3_455 3_455 ?
N3 Cu1 N1 90.2(2) . . ?
N2 Cu1 N1 90.34(19) 3_455 . ?
N4 Cu1 N1 173.6(2) 3_455 . ?
N3 Cu1 O5 90.7(2) . . ?
N2 Cu1 O5 90.3(2) 3_455 . ?
N4 Cu1 O5 92.6(2) 3_455 . ?
N1 Cu1 O5 93.76(19) . . ?
C23 O1 C19 119.0(5) . . ?
C13 O2 C21 117.2(5) . . ?
C51 O3 C56 118.6(5) . . ?
C61 O4 C59 118.3(5) . . ?
C1 N1 C5 117.4(5) . . ?
C1 N1 Cu1 121.2(4) . . ?
C5 N1 Cu1 121.4(4) . . ?
C38 N2 C34 118.4(5) . . ?
C38 N2 Cu1 120.4(4) . 3_545 ?
C34 N2 Cu1 121.2(4) . 3_545 ?
C43 N3 C39 118.3(6) . . ?
C43 N3 Cu1 121.3(4) . . ?
C39 N3 Cu1 120.4(5) . . ?
C72 N4 C76 117.5(5) . . ?
C72 N4 Cu1 121.7(4) . 3_545 ?
C76 N4 Cu1 120.6(4) . 3_545 ?
N1 C1 C2 122.5(6) . . ?
C1 C2 C3 120.1(6) . . ?
C4 C3 C2 116.8(5) . . ?
C4 C3 C6 124.6(5) . . ?
C2 C3 C6 118.6(5) . . ?
C5 C4 C3 119.6(6) . . ?
N1 C5 C4 123.4(5) . . ?
C7 C6 C3 125.0(6) . . ?
C6 C7 C8 124.5(6) . . ?
C9 C8 C17 117.9(5) . . ?
C9 C8 C7 120.7(6) . . ?
C17 C8 C7 121.3(6) . . ?
C8 C9 C10 122.8(6) . . ?
C9 C10 C15 119.1(5) . . ?
C9 C10 C11 122.5(6) . . ?
C15 C10 C11 118.4(5) . . ?
C12 C11 C10 120.5(6) . . ?
C11 C12 C13 121.3(6) . . ?
O2 C13 C14 115.8(5) . . ?
O2 C13 C12 123.3(5) . . ?
C14 C13 C12 120.8(5) . . ?
C13 C14 C15 118.6(5) . . ?
C13 C14 C22 120.4(5) . . ?
C15 C14 C22 120.9(5) . . ?
C16 C15 C10 117.1(5) . . ?
C16 C15 C14 122.5(5) . . ?
C10 C15 C14 120.4(5) . . ?
C17 C16 C15 121.8(6) . . ?
C16 C17 C8 121.1(6) . . ?
O1 C19 C18 108.2(7) . . ?
O2 C21 C20 108.3(7) . . ?
C23 C22 C31 119.5(6) . . ?
C23 C22 C14 120.0(5) . . ?
C31 C22 C14 120.5(5) . . ?
O1 C23 C22 117.3(6) . . ?
O1 C23 C24 121.8(6) . . ?
C22 C23 C24 120.9(6) . . ?
C25 C24 C23 119.6(6) . . ?
C24 C25 C26 122.5(6) . . ?
C25 C26 C27 121.9(6) . . ?
C25 C26 C31 118.8(5) . . ?
C27 C26 C31 119.3(6) . . ?
C28 C27 C26 121.8(6) . . ?
C27 C28 C29 118.1(6) . . ?
C27 C28 C32 119.0(6) . . ?
C29 C28 C32 122.8(6) . . ?
C30 C29 C28 121.4(6) . . ?
C29 C30 C31 120.4(6) . . ?
C30 C31 C22 122.5(5) . . ?
C30 C31 C26 118.8(5) . . ?
C22 C31 C26 118.7(6) . . ?
C33 C32 C28 125.1(7) . . ?
C32 C33 C36 125.5(6) . . ?
N2 C34 C35 121.1(6) . . ?
C34 C35 C36 120.3(6) . . ?
C37 C36 C35 116.5(6) . . ?
C37 C36 C33 119.1(6) . . ?
C35 C36 C33 124.3(6) . . ?
C38 C37 C36 118.8(6) . . ?
N2 C38 C37 124.8(6) . . ?
N3 C39 C40 120.7(6) . . ?
C41 C40 C39 120.8(6) . . ?
C40 C41 C42 116.9(6) . . ?
C40 C41 C44 124.9(7) . . ?
C42 C41 C44 118.2(7) . . ?
C43 C42 C41 119.6(7) . . ?
N3 C43 C42 123.6(7) . . ?
C45 C44 C41 126.4(7) . . ?
C44 C45 C46 125.5(7) . . ?
C55 C46 C47 118.4(6) . . ?
C55 C46 C45 123.3(7) . . ?
C47 C46 C45 118.3(7) . . ?
C48 C47 C46 120.7(6) . . ?
C47 C48 C49 120.6(6) . . ?
C47 C48 C53 120.5(6) . . ?
C49 C48 C53 118.8(6) . . ?
C50 C49 C48 120.0(6) . . ?
C49 C50 C51 120.9(6) . . ?
O3 C51 C52 116.1(6) . . ?
O3 C51 C50 122.4(6) . . ?
C52 C51 C50 121.4(6) . . ?
C51 C52 C53 118.1(6) . . ?
C51 C52 C60 120.1(5) . . ?
C53 C52 C60 121.8(5) . . ?
C52 C53 C54 122.2(6) . . ?
C52 C53 C48 120.8(6) . . ?
C54 C53 C48 117.0(6) . . ?
C55 C54 C53 120.7(6) . . ?
C54 C55 C46 122.7(6) . . ?
O3 C56 C57 108.4(6) . . ?
O4 C59 C58 109.0(7) . . ?
C61 C60 C69 118.8(6) . . ?
C61 C60 C52 121.4(5) . . ?
C69 C60 C52 119.8(5) . . ?
C60 C61 O4 117.1(5) . . ?
C60 C61 C62 121.9(5) . . ?
O4 C61 C62 121.0(5) . . ?
C63 C62 C61 119.8(6) . . ?
C62 C63 C64 121.9(6) . . ?
C63 C64 C65 122.6(6) . . ?
C63 C64 C69 118.1(5) . . ?
C65 C64 C69 119.2(6) . . ?
C66 C65 C64 122.1(6) . . ?
C65 C66 C67 117.4(6) . . ?
C65 C66 C70 118.8(6) . . ?
C67 C66 C70 123.6(6) . . ?
C68 C67 C66 123.3(6) . . ?
C67 C68 C69 120.4(6) . . ?
C68 C69 C60 123.2(6) . . ?
C68 C69 C64 117.5(5) . . ?
C60 C69 C64 119.3(5) . . ?
C71 C70 C66 126.1(7) . . ?
C70 C71 C74 124.7(7) . . ?
N4 C72 C73 123.8(6) . . ?
C72 C73 C74 119.7(6) . . ?
C75 C74 C73 116.3(6) . . ?
C75 C74 C71 123.7(7) . . ?
C73 C74 C71 120.0(6) . . ?
C74 C75 C76 120.3(7) . . ?
N4 C76 C75 122.3(6) . . ?
O6 N5 O7 132.1(17) . . ?
O6 N5 O8 116.6(16) . . ?
O7 N5 O8 110.8(14) . . ?
O9 N6 O11 155(2) . . ?
O9 N6 O10 103.8(18) . . ?
O11 N6 O10 100(2) . . ?
C79 N7 C78 114.4(11) . . ?
C79 N7 C77 128.5(12) . . ?
C78 N7 C77 117.1(11) . . ?
O12 C79 N7 120.0(15) . . ?
C81 N8 C82 157(2) . . ?
C81 N8 C80 101(2) . . ?
C82 N8 C80 102(2) . . ?
O13 C80 N8 132(3) . . ?
C84 O15 O15 104(2) . 2 ?
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 N3 2.014(5) . ?
Cu1 N2 2.022(5) 3_455 ?
Cu1 N4 2.031(5) 3_455 ?
Cu1 N1 2.035(5) . ?
Cu1 O5 2.420(5) . ?
O1 C23 1.362(7) . ?
O1 C19 1.429(9) . ?
O2 C13 1.368(7) . ?
O2 C21 1.403(8) . ?
O3 C51 1.357(7) . ?
O3 C56 1.454(8) . ?
O4 C61 1.376(7) . ?
O4 C59 1.434(8) . ?
N1 C1 1.333(8) . ?
N1 C5 1.353(8) . ?
N2 C38 1.320(8) . ?
N2 C34 1.345(8) . ?
N2 Cu1 2.021(5) 3_545 ?
N3 C43 1.327(9) . ?
N3 C39 1.336(8) . ?
N4 C72 1.336(8) . ?
N4 C76 1.345(8) . ?
N4 Cu1 2.031(5) 3_545 ?
C1 C2 1.380(8) . ?
C2 C3 1.403(9) . ?
C3 C4 1.389(9) . ?
C3 C6 1.479(8) . ?
C4 C5 1.369(9) . ?
C6 C7 1.342(9) . ?
C7 C8 1.479(7) . ?
C8 C9 1.350(9) . ?
C8 C17 1.425(9) . ?
C9 C10 1.420(9) . ?
C10 C15 1.425(8) . ?
C10 C11 1.437(8) . ?
C11 C12 1.360(9) . ?
C12 C13 1.413(9) . ?
C13 C14 1.395(8) . ?
C14 C15 1.432(8) . ?
C14 C22 1.503(8) . ?
C15 C16 1.419(8) . ?
C16 C17 1.361(9) . ?
C18 C19 1.477(11) . ?
C20 C21 1.493(11) . ?
C22 C23 1.377(9) . ?
C22 C31 1.432(8) . ?
C23 C24 1.438(9) . ?
C24 C25 1.335(9) . ?
C25 C26 1.406(9) . ?
C26 C27 1.425(9) . ?
C26 C31 1.440(8) . ?
C27 C28 1.380(9) . ?
C28 C29 1.436(9) . ?
C28 C32 1.447(9) . ?
C29 C30 1.397(8) . ?
C30 C31 1.410(8) . ?
C32 C33 1.307(10) . ?
C33 C36 1.476(9) . ?
C34 C35 1.385(9) . ?
C35 C36 1.411(10) . ?
C36 C37 1.401(9) . ?
C37 C38 1.361(9) . ?
C39 C40 1.418(9) . ?
C40 C41 1.357(10) . ?
C41 C42 1.400(10) . ?
C41 C44 1.472(9) . ?
C42 C43 1.369(10) . ?
C44 C45 1.299(10) . ?
C45 C46 1.475(9) . ?
C46 C55 1.381(10) . ?
C46 C47 1.407(10) . ?
C47 C48 1.404(9) . ?
C48 C49 1.423(9) . ?
C48 C53 1.437(9) . ?
C49 C50 1.369(10) . ?
C50 C51 1.419(9) . ?
C51 C52 1.396(9) . ?
C52 C53 1.414(8) . ?
C52 C60 1.490(8) . ?
C53 C54 1.422(9) . ?
C54 C55 1.381(9) . ?
C56 C57 1.499(11) . ?
C58 C59 1.460(11) . ?
C60 C61 1.366(9) . ?
C60 C69 1.433(8) . ?
C61 C62 1.413(9) . ?
C62 C63 1.351(9) . ?
C63 C64 1.410(9) . ?
C64 C65 1.411(8) . ?
C64 C69 1.439(9) . ?
C65 C66 1.376(9) . ?
C66 C67 1.402(10) . ?
C66 C70 1.466(9) . ?
C67 C68 1.358(9) . ?
C68 C69 1.419(9) . ?
C70 C71 1.333(10) . ?
C71 C74 1.465(9) . ?
C72 C73 1.366(8) . ?
C73 C74 1.409(10) . ?
C74 C75 1.391(10) . ?
C75 C76 1.389(9) . ?
N5 O6 1.17(2) . ?
N5 O7 1.190(17) . ?
N5 O8 1.232(15) . ?
N6 O9 1.09(2) . ?
N6 O11 1.15(2) . ?
N6 O10 1.430(16) . ?
O12 C79 1.186(16) . ?
N7 C79 1.383(16) . ?
N7 C78 1.408(15) . ?
N7 C77 1.441(16) . ?
O13 C80 1.26(4) . ?
N8 C81 1.38(3) . ?
N8 C82 1.55(3) . ?
N8 C80 1.43(3) . ?
O14 C83 1.38(2) . ?
O15 C84 1.31(2) . ?
O15 O15 1.46(3) 2 ?
