#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341885.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_4341885
loop_
_publ_author_name
'Mateus, Pedro'
'Delgado, Rita'
'André, Vânia'
'Duarte, M. Teresa'
_publ_section_title
;
 Dicarboxylate Recognition Properties of a Dinuclear Copper(II) Cryptate.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              229
_journal_page_last               240
_journal_paper_doi               10.1021/ic502230q
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C378 H444 Cu12 N56 O95'
_chemical_formula_weight         8054.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                   23.0525(11)
_cell_length_b                   23.0525(11)
_cell_length_c                   68.656(4)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      1.98
_cell_volume                     31597(3)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_collection       'BRUKER APEX2 (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997) and Mercury 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            38775
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12636
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         12874
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1943
_refine_ls_R_factor_gt           0.1024
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2889
_refine_ls_wR_factor_ref         0.3310
_reflns_number_gt                6127
_reflns_number_total             12874
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic502230q_si_002.cif
_cod_data_source_block           Cu2Ladi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

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 

 Adding full bibliography for 4341885--4341886.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4341885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -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
C1A C 1.0567(4) 0.6730(4) 0.43392(12) 0.0511(18) Uani 1 1 d .
C2 C 1.2153(5) 0.4353(6) 0.38535(16) 0.091(3) Uani 1 1 d .
H2A H 1.2492 0.4221 0.3853 0.109 Uiso 1 1 calc R
H2B H 1.2326 0.4769 0.3781 0.109 Uiso 1 1 calc R
C2A C 1.0971(4) 0.6376(4) 0.43110(11) 0.0487(18) Uani 1 1 d .
H2A1 H 1.1446 0.6703 0.4313 0.058 Uiso 1 1 calc R
H2A2 H 1.0878 0.6062 0.4417 0.058 Uiso 1 1 calc R
C3 C 1.2008(5) 0.4452(5) 0.40510(15) 0.082(3) Uani 1 1 d .
H3A H 1.2401 0.4825 0.4109 0.099 Uiso 1 1 calc R
H3B H 1.1889 0.4054 0.4128 0.099 Uiso 1 1 calc R
C3A C 1.0789(4) 0.6012(4) 0.41208(13) 0.067(2) Uani 1 1 d .
H3A1 H 1.1084 0.5832 0.4098 0.080 Uiso 1 1 calc R
H3A2 H 1.0862 0.6328 0.4017 0.080 Uiso 1 1 calc R
C4A C 1.0062(5) 0.5440(5) 0.41128(15) 0.091(3) Uani 1 1 d .
H4A1 H 1.0013 0.5084 0.4199 0.110 Uiso 1 1 calc R
H4A2 H 0.9774 0.5602 0.4161 0.110 Uiso 1 1 calc R
C5 C 1.1097(4) 0.4467(4) 0.42389(10) 0.058(2) Uani 1 1 d .
H5A H 1.1049 0.4056 0.4293 0.070 Uiso 1 1 calc R
H5B H 1.0650 0.4392 0.4215 0.070 Uiso 1 1 calc R
C5A C 0.9833(5) 0.5156(5) 0.39107(14) 0.078(3) Uani 1 1 d .
H5A1 H 0.9380 0.4778 0.3917 0.093 Uiso 1 1 calc R
H5A2 H 0.9831 0.5494 0.3827 0.093 Uiso 1 1 calc R
C6 C 1.1422(4) 0.5010(4) 0.43928(10) 0.0466(18) Uani 1 1 d .
C6A C 1.0293(4) 0.4935(5) 0.38282(11) 0.057(2) Uani 1 1 d .
C7 C 1.1116(4) 0.4885(4) 0.45703(11) 0.054(2) Uani 1 1 d .
H7 H 1.0738 0.4471 0.4595 0.065 Uiso 1 1 calc R
C8 C 1.1374(4) 0.5386(4) 0.47175(11) 0.0534(19) Uani 1 1 d .
H8 H 1.1161 0.5300 0.4838 0.064 Uiso 1 1 calc R
C9 C 1.1928(4) 0.5990(4) 0.46841(11) 0.0529(19) Uani 1 1 d .
C10 C 1.2232(4) 0.6112(4) 0.45039(11) 0.0506(18) Uani 1 1 d .
H10 H 1.2605 0.6528 0.4478 0.061 Uiso 1 1 calc R
C11 C 1.1988(4) 0.5618(4) 0.43591(10) 0.0520(19) Uani 1 1 d .
H11 H 1.2208 0.5701 0.4240 0.062 Uiso 1 1 calc R
C12 C 1.2189(4) 0.6542(4) 0.48386(11) 0.064(2) Uani 1 1 d .
H12A H 1.2109 0.6342 0.4967 0.077 Uiso 1 1 calc R
H12B H 1.2668 0.6831 0.4823 0.077 Uiso 1 1 calc R
C13 C 1.1852(4) 0.6952(4) 0.48232(10) 0.0501(19) Uani 1 1 d .
C14 C 1.1269(4) 0.6784(4) 0.49291(11) 0.060(2) Uani 1 1 d .
H14 H 1.1108 0.6432 0.5018 0.072 Uiso 1 1 calc R
C15 C 1.0932(4) 0.7127(4) 0.49041(12) 0.066(2) Uani 1 1 d .
H15 H 1.0537 0.6996 0.4972 0.079 Uiso 1 1 calc R
C16 C 1.1174(4) 0.7667(4) 0.47785(11) 0.053(2) Uani 1 1 d .
C17 C 1.1749(4) 0.7847(4) 0.46765(11) 0.0503(19) Uani 1 1 d .
H17 H 1.1915 0.8208 0.4591 0.060 Uiso 1 1 calc R
C18 C 1.2087(3) 0.7491(4) 0.47002(10) 0.0488(18) Uani 1 1 d .
H18 H 1.2480 0.7622 0.4631 0.059 Uiso 1 1 calc R
C19 C 1.0813(4) 0.8066(4) 0.47569(14) 0.074(3) Uani 1 1 d .
H19A H 1.0508 0.7965 0.4866 0.089 Uiso 1 1 calc R
H19B H 1.1140 0.8541 0.4762 0.089 Uiso 1 1 calc R
C21 C 1.0160(5) 0.8372(5) 0.4553(3) 0.166(8) Uani 1 1 d .
H21A H 1.0309 0.8663 0.4666 0.199 Uiso 1 1 calc R
H21B H 1.0370 0.8654 0.4440 0.199 Uiso 1 1 calc R
C22 C 0.9540(6) 0.8139(6) 0.4537(3) 0.155(7) Uani 1 1 d .
H22A H 0.9468 0.8330 0.4420 0.186 Uiso 1 1 calc R
H22B H 0.9403 0.8311 0.4646 0.186 Uiso 1 1 calc R
C24 C 0.8692(6) 0.7242(7) 0.43440(15) 0.098(4) Uani 1 1 d .
H24A H 0.8263 0.7206 0.4372 0.118 Uiso 1 1 calc R
H24B H 0.8933 0.7626 0.4259 0.118 Uiso 1 1 calc R
C25 C 0.8573(10) 0.6712(8) 0.4245(3) 0.216(11) Uani 1 1 d U
H25A H 0.8567 0.6809 0.4108 0.260 Uiso 1 1 calc R
H25B H 0.8129 0.6354 0.4279 0.260 Uiso 1 1 calc R
C27 C 0.8647(4) 0.5726(4) 0.42831(10) 0.0532(19) Uani 1 1 d .
H27A H 0.8259 0.5617 0.4363 0.064 Uiso 1 1 calc R
H27B H 0.8906 0.5561 0.4351 0.064 Uiso 1 1 calc R
C28 C 0.8399(3) 0.5338(4) 0.40933(10) 0.0465(17) Uani 1 1 d .
C29 C 0.8572(4) 0.5627(4) 0.39101(11) 0.055(2) Uani 1 1 d .
H29 H 0.8827 0.6090 0.3898 0.066 Uiso 1 1 calc R
C30 C 0.8366(4) 0.5228(5) 0.37460(11) 0.070(3) Uani 1 1 d .
H30 H 0.8463 0.5429 0.3624 0.084 Uiso 1 1 calc R
C31 C 0.8020(4) 0.4538(4) 0.37595(10) 0.055(2) Uani 1 1 d .
C32 C 0.7835(4) 0.4250(4) 0.39430(10) 0.0506(19) Uani 1 1 d .
H32 H 0.7586 0.3786 0.3955 0.061 Uiso 1 1 calc R
C33 C 0.8017(4) 0.4647(4) 0.41058(10) 0.0475(18) Uani 1 1 d .
H33 H 0.7881 0.4447 0.4228 0.057 Uiso 1 1 calc R
C34 C 0.7881(5) 0.4084(4) 0.35801(11) 0.067(2) Uani 1 1 d .
H34A H 0.7479 0.3657 0.3603 0.080 Uiso 1 1 calc R
H34B H 0.7802 0.4290 0.3468 0.080 Uiso 1 1 calc R
C35 C 0.8447(5) 0.3967(5) 0.35370(11) 0.063(2) Uani 1 1 d .
C36 C 0.9026(6) 0.4468(6) 0.34499(12) 0.083(3) Uani 1 1 d .
H36 H 0.9060 0.4875 0.3417 0.100 Uiso 1 1 calc R
C37 C 0.9558(7) 0.4354(8) 0.34119(13) 0.115(5) Uani 1 1 d .
H37 H 0.9942 0.4693 0.3353 0.138 Uiso 1 1 calc R
C38 C 0.9537(7) 0.3748(8) 0.34594(16) 0.094(3) Uani 1 1 d .
C39 C 0.8972(7) 0.3289(6) 0.35421(15) 0.089(3) Uani 1 1 d .
H39 H 0.8939 0.2884 0.3577 0.107 Uiso 1 1 calc R
C40 C 0.8410(6) 0.3375(6) 0.35818(14) 0.085(3) Uani 1 1 d .
H40 H 0.8024 0.3029 0.3638 0.102 Uiso 1 1 calc R
C41 C 1.0149(7) 0.3687(7) 0.34144(15) 0.112(4) Uani 1 1 d .
H41A H 1.0056 0.3239 0.3448 0.135 Uiso 1 1 calc R
H41B H 1.0241 0.3751 0.3276 0.135 Uiso 1 1 calc R
C43 C 1.1375(8) 0.4236(10) 0.34421(18) 0.159(7) Uani 1 1 d .
H43A H 1.1304 0.4103 0.3306 0.190 Uiso 1 1 calc R
H43B H 1.1721 0.4704 0.3447 0.190 Uiso 1 1 calc R
C44 C 1.1621(9) 0.3847(9) 0.35418(18) 0.148(6) Uani 1 1 d .
H44A H 1.2094 0.4036 0.3512 0.177 Uiso 1 1 calc R
H44B H 1.1388 0.3392 0.3492 0.177 Uiso 1 1 calc R
C45 C 1.1292(6) 0.3127(6) 0.3830(2) 0.110(4) Uani 1 1 d .
H45A H 1.1499 0.2926 0.3754 0.131 Uiso 1 1 calc R
H45B H 1.1432 0.3147 0.3965 0.131 Uiso 1 1 calc R
C46 C 1.0569(7) 0.2705(6) 0.3819(2) 0.122(5) Uani 1 1 d .
H46A H 1.0435 0.2280 0.3883 0.146 Uiso 1 1 calc R
H46B H 1.0433 0.2617 0.3684 0.146 Uiso 1 1 calc R
C48 C 0.9837(12) 0.2764(7) 0.4038(3) 0.254(14) Uani 1 1 d .
H48A H 1.0053 0.2607 0.4128 0.305 Uiso 1 1 calc R
H48B H 0.9484 0.2364 0.3976 0.305 Uiso 1 1 calc R
C50 C 0.9468(6) 0.2999(5) 0.4169(2) 0.093(4) Uani 1 1 d .
C51 C 0.9503(5) 0.3075(4) 0.43566(19) 0.082(3) Uani 1 1 d .
H51 H 0.9835 0.3032 0.4421 0.099 Uiso 1 1 calc R
C52 C 0.9095(4) 0.3211(4) 0.44665(13) 0.056(2) Uani 1 1 d .
H52 H 0.9149 0.3249 0.4601 0.067 Uiso 1 1 calc R
C53 C 0.8622(4) 0.3288(4) 0.43831(12) 0.0531(19) Uani 1 1 d .
C54 C 0.8565(5) 0.3248(5) 0.41819(15) 0.082(3) Uani 1 1 d .
H54 H 0.8256 0.3328 0.4119 0.099 Uiso 1 1 calc R
C55 C 0.8996(9) 0.3079(5) 0.40718(17) 0.121(6) Uani 1 1 d .
H55 H 0.8952 0.3026 0.3937 0.146 Uiso 1 1 calc R
C56 C 0.8125(5) 0.3399(4) 0.44969(18) 0.097(4) Uani 1 1 d .
H56A H 0.7939 0.3065 0.4599 0.116 Uiso 1 1 calc R
H56B H 0.7761 0.3321 0.4410 0.116 Uiso 1 1 calc R
C57 C 0.8395(4) 0.4091(4) 0.45901(12) 0.059(2) Uani 1 1 d .
C58 C 0.7946(4) 0.4241(4) 0.46766(11) 0.056(2) Uani 1 1 d .
H58 H 0.7491 0.3931 0.4669 0.067 Uiso 1 1 calc R
C59 C 0.8144(4) 0.4829(4) 0.47737(10) 0.0529(19) Uani 1 1 d .
H59 H 0.7827 0.4908 0.4833 0.064 Uiso 1 1 calc R
C60 C 0.8830(4) 0.5315(3) 0.47842(10) 0.0466(18) Uani 1 1 d .
C61 C 0.9270(4) 0.5161(4) 0.46918(11) 0.055(2) Uani 1 1 d .
H61 H 0.9725 0.5476 0.4694 0.066 Uiso 1 1 calc R
C62 C 0.9065(4) 0.4563(4) 0.45976(12) 0.062(2) Uani 1 1 d .
H62 H 0.9378 0.4478 0.4539 0.075 Uiso 1 1 calc R
C63 C 0.9074(4) 0.5920(4) 0.48988(10) 0.057(2) Uani 1 1 d .
H63A H 0.9513 0.6039 0.4949 0.068 Uiso 1 1 calc R
H63B H 0.8779 0.5822 0.5010 0.068 Uiso 1 1 calc R
C65 C 0.8485(5) 0.6454(5) 0.47591(13) 0.073(2) Uani 1 1 d .
H65A H 0.8212 0.6309 0.4876 0.087 Uiso 1 1 calc R
H65B H 0.8252 0.6125 0.4658 0.087 Uiso 1 1 calc R
C66 C 0.8596(5) 0.7133(5) 0.46952(13) 0.072(3) Uani 1 1 d .
H66A H 0.8171 0.7092 0.4658 0.087 Uiso 1 1 calc R
H66B H 0.8774 0.7445 0.4803 0.087 Uiso 1 1 calc R
N1 N 1.1534(5) 0.3826(5) 0.37585(12) 0.095(3) Uani 1 1 d .
N1B N 0.9697(4) 0.7475(6) 0.52396(16) 0.086(3) Uani 1 1 d .
N1C N 0.3333 0.6667 0.4014(3) 0.112(6) Uani 1 3 d S
N4 N 1.1442(3) 0.4590(3) 0.40509(9) 0.0563(17) Uani 1 1 d .
N20 N 1.0428(3) 0.7916(3) 0.45709(11) 0.0616(18) Uani 1 1 d .
N23 N 0.9067(3) 0.7396(3) 0.45290(11) 0.0628(18) Uani 1 1 d .
N26 N 0.9057(3) 0.6457(3) 0.42721(10) 0.0642(19) Uani 1 1 d .
N42 N 1.0736(4) 0.4174(5) 0.35210(11) 0.103(3) Uani 1 1 d .
N47 N 1.0236(7) 0.3030(5) 0.39138(18) 0.146(5) Uani 1 1 d .
N64 N 0.9128(3) 0.6512(3) 0.47968(9) 0.0498(15) Uani 1 1 d .
O01 O 1.0176(2) 0.6557(2) 0.44832(7) 0.0432(11) Uani 1 1 d .
O1B O 0.9791(4) 0.7858(5) 0.53940(12) 0.121(3) Uani 1 1 d .
O1C O 0.2882(6) 0.6786(6) 0.39981(15) 0.164(4) Uani 1 1 d .
O02 O 1.0646(4) 0.7169(4) 0.42218(10) 0.102(3) Uani 1 1 d .
O1W O 0.9935(5) 0.9010(6) 0.5118(2) 0.197(5) Uani 1 1 d .
O2B O 0.9663(5) 0.6944(5) 0.52585(13) 0.124(3) Uani 1 1 d .
O03 O 1.0211(2) 0.4384(3) 0.38862(6) 0.0488(12) Uani 1 1 d .
O2W O 0.0283(5) 0.7088(5) 0.38325(17) 0.166(4) Uani 1 1 d .
O3B O 0.9662(4) 0.7680(5) 0.50888(14) 0.118(3) Uani 1 1 d .
O04 O 1.0744(3) 0.5318(3) 0.37139(9) 0.0837(19) Uani 1 1 d .
O3W O 0.0794(6) 0.6468(5) 0.35770(15) 0.161(4) Uani 1 1 d .
O4W O 0.8955(8) 0.7306(8) 0.5699(2) 0.236(7) Uani 1 1 d .
O5W O 0.2035(5) 0.5775(6) 0.37725(16) 0.162(4) Uani 1 1 d .
O6W O 0.0000 0.0000 0.5377(4) 0.216(11) Uani 1 3 d S
O10W O 0.8729(12) 0.1406(16) 0.3669(4) 0.47(2) Uani 1 1 d .
O11W O 0.2816(15) 0.6064(16) 0.3450(5) 0.35(3) Uani 0.50 1 d P
O12W O 1.0059(14) 0.1836(11) 0.3400(3) 0.52(3) Uani 1 1 d .
Cu1 Cu 0.96426(4) 0.69665(4) 0.451566(13) 0.0465(3) Uani 1 1 d .
Cu2 Cu 1.08157(5) 0.40667(5) 0.381787(14) 0.0605(4) Uani 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
O02 C1A O01 124.1(7) . .
O02 C1A C2A 118.5(7) . .
O01 C1A C2A 117.5(7) . .
C3 C2 N1 109.7(8) . .
C3A C2A C1A 109.7(6) . .
C2 C3 N4 109.3(8) . .
C2A C3A C4A 113.2(7) . .
C5A C4A C3A 113.7(9) . .
N4 C5 C6 117.2(6) . .
C6A C5A C4A 109.9(7) . .
C7 C6 C11 119.5(7) . .
C7 C6 C5 117.2(7) . .
C11 C6 C5 123.3(7) . .
O04 C6A O03 124.4(8) . .
O04 C6A C5A 118.6(9) . .
O03 C6A C5A 116.9(8) . .
C6 C7 C8 120.1(7) . .
C9 C8 C7 120.7(7) . .
C8 C9 C10 118.8(7) . .
C8 C9 C12 120.8(7) . .
C10 C9 C12 120.3(7) . .
C9 C10 C11 120.9(7) . .
C6 C11 C10 120.0(7) . .
C13 C12 C9 111.4(6) . .
C18 C13 C14 117.4(8) . .
C18 C13 C12 121.5(7) . .
C14 C13 C12 121.1(8) . .
C15 C14 C13 121.1(8) . .
C14 C15 C16 120.7(8) . .
C17 C16 C15 119.1(8) . .
C17 C16 C19 120.3(8) . .
C15 C16 C19 120.5(8) . .
C16 C17 C18 120.2(7) . .
C13 C18 C17 121.5(7) . .
N20 C19 C16 112.5(6) . .
C22 C21 N20 119.9(9) . .
C21 C22 N23 120.9(9) . .
C25 C24 N23 119.9(9) . .
C24 C25 N26 116.9(10) . .
N26 C27 C28 117.9(6) . .
C33 C28 C29 118.3(7) . .
C33 C28 C27 117.3(6) . .
C29 C28 C27 124.2(7) . .
C30 C29 C28 120.0(8) . .
C29 C30 C31 121.4(7) . .
C30 C31 C32 118.3(7) . .
C30 C31 C34 122.2(7) . .
C32 C31 C34 119.3(8) . .
C33 C32 C31 120.1(7) . .
C32 C33 C28 121.6(7) . .
C35 C34 C31 112.2(6) . .
C40 C35 C36 118.8(10) . .
C40 C35 C34 121.1(10) . .
C36 C35 C34 120.0(10) . .
C35 C36 C37 119.5(11) . .
C36 C37 C38 122.8(12) . .
C39 C38 C37 114.9(13) . .
C39 C38 C41 127.0(14) . .
C37 C38 C41 118.1(14) . .
C38 C39 C40 124.7(12) . .
C35 C40 C39 119.3(11) . .
N42 C41 C38 112.1(9) . .
C44 C43 N42 116.0(13) . .
C43 C44 N1 113.6(10) . .
C46 C45 N1 112.9(11) . .
C45 C46 N47 110.7(11) . .
N47 C48 C50 132.6(13) . .
C51 C50 C55 117.8(11) . .
C51 C50 C48 128.8(17) . .
C55 C50 C48 113.0(18) . .
C50 C51 C52 125.2(11) . .
C53 C52 C51 120.3(9) . .
C52 C53 C54 118.6(8) . .
C52 C53 C56 123.1(9) . .
C54 C53 C56 118.2(9) . .
C53 C54 C55 119.0(10) . .
C50 C55 C54 118.9(11) . .
C53 C56 C57 116.4(7) . .
C62 C57 C58 118.2(8) . .
C62 C57 C56 123.4(8) . .
C58 C57 C56 118.4(7) . .
C59 C58 C57 122.5(7) . .
C58 C59 C60 119.9(7) . .
C61 C60 C59 116.6(7) . .
C61 C60 C63 121.0(7) . .
C59 C60 C63 122.3(7) . .
C62 C61 C60 122.9(7) . .
C61 C62 C57 120.0(8) . .
C60 C63 N64 116.3(6) . .
N64 C65 C66 108.7(7) . .
N23 C66 C65 110.9(6) . .
C2 N1 C44 110.5(10) . .
C2 N1 C45 115.1(9) . .
C44 N1 C45 109.5(10) . .
C2 N1 Cu2 105.6(6) . .
C44 N1 Cu2 107.8(8) . .
C45 N1 Cu2 108.1(7) . .
O3B N1B O2B 122.3(12) . .
O3B N1B O1B 117.6(13) . .
O2B N1B O1B 120.1(11) . .
O1C N1C O1C 119.2(4) . 3_565
O1C N1C O1C 119.2(4) . 2_665
O1C N1C O1C 119.2(4) 3_565 2_665
C5 N4 C3 114.0(7) . .
C5 N4 Cu2 114.3(5) . .
C3 N4 Cu2 107.7(5) . .
C21 N20 C19 108.6(8) . .
C21 N20 Cu1 106.5(5) . .
C19 N20 Cu1 120.6(5) . .
C24 N23 C66 110.1(7) . .
C24 N23 C22 108.1(10) . .
C66 N23 C22 113.9(9) . .
C24 N23 Cu1 107.0(5) . .
C66 N23 Cu1 111.2(5) . .
C22 N23 Cu1 106.3(6) . .
C27 N26 C25 106.2(9) . .
C27 N26 Cu1 117.8(5) . .
C25 N26 Cu1 105.9(6) . .
C41 N42 C43 112.4(9) . .
C41 N42 Cu2 120.5(8) . .
C43 N42 Cu2 102.9(7) . .
C48 N47 C46 121.9(11) . .
C48 N47 Cu2 133.0(9) . .
C46 N47 Cu2 103.7(7) . .
C65 N64 C63 112.9(6) . .
C65 N64 Cu1 99.7(5) . .
C63 N64 Cu1 128.4(4) . .
C1A O01 Cu1 118.2(5) . .
C6A O03 Cu2 122.5(5) . .
O01 Cu1 N23 175.9(3) . .
O01 Cu1 N20 96.1(2) . .
N23 Cu1 N20 85.1(3) . .
O01 Cu1 N26 91.3(2) . .
N23 Cu1 N26 85.1(3) . .
N20 Cu1 N26 135.9(3) . .
O01 Cu1 N64 101.1(2) . .
N23 Cu1 N64 82.3(3) . .
N20 Cu1 N64 108.5(3) . .
N26 Cu1 N64 112.6(3) . .
O03 Cu2 N1 173.8(3) . .
O03 Cu2 N42 94.0(3) . .
N1 Cu2 N42 88.2(3) . .
O03 Cu2 N4 91.0(2) . .
N1 Cu2 N4 83.6(3) . .
N42 Cu2 N4 139.6(3) . .
O03 Cu2 N47 100.4(3) . .
N1 Cu2 N47 84.1(4) . .
N42 Cu2 N47 112.7(5) . .
N4 Cu2 N47 105.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O02 1.235(9) .
C1A O01 1.261(8) .
C1A C2A 1.525(10) .
C2 C3 1.442(13) .
C2 N1 1.486(13) .
C2A C3A 1.495(10) .
C3 N4 1.489(10) .
C3A C4A 1.530(12) .
C4A C5A 1.513(12) .
C5 N4 1.468(9) .
C5 C6 1.518(10) .
C5A C6A 1.498(12) .
C6 C7 1.365(10) .
C6 C11 1.375(10) .
C6A O04 1.249(9) .
C6A O03 1.252(9) .
C7 C8 1.423(10) .
C8 C9 1.358(10) .
C9 C10 1.380(10) .
C9 C12 1.530(10) .
C10 C11 1.401(10) .
C12 C13 1.496(11) .
C13 C18 1.370(10) .
C13 C14 1.402(11) .
C14 C15 1.369(12) .
C15 C16 1.381(12) .
C16 C17 1.367(10) .
C16 C19 1.526(12) .
C17 C18 1.395(10) .
C19 N20 1.493(11) .
C21 C22 1.254(14) .
C21 N20 1.468(11) .
C22 N23 1.503(12) .
C24 C25 1.302(15) .
C24 N23 1.477(12) .
C25 N26 1.509(13) .
C27 N26 1.465(9) .
C27 C28 1.521(9) .
C28 C33 1.385(10) .
C28 C29 1.386(10) .
C29 C30 1.380(11) .
C30 C31 1.381(12) .
C31 C32 1.388(10) .
C31 C34 1.543(11) .
C32 C33 1.371(10) .
C34 C35 1.487(12) .
C35 C40 1.362(13) .
C35 C36 1.390(13) .
C36 C37 1.403(17) .
C37 C38 1.413(18) .
C38 C39 1.327(16) .
C38 C41 1.516(16) .
C39 C40 1.430(15) .
C41 N42 1.453(13) .
C43 C44 1.45(2) .
C43 N42 1.508(15) .
C44 N1 1.499(13) .
C45 C46 1.450(16) .
C45 N1 1.500(14) .
C46 N47 1.465(13) .
C48 N47 1.177(15) .
C48 C50 1.511(16) .
C50 C51 1.300(16) .
C50 C55 1.363(19) .
C51 C52 1.360(14) .
C52 C53 1.320(11) .
C53 C54 1.387(12) .
C53 C56 1.510(12) .
C54 C55 1.447(17) .
C56 C57 1.533(12) .
C57 C62 1.374(11) .
C57 C58 1.381(11) .
C58 C59 1.367(10) .
C59 C60 1.410(10) .
C60 C61 1.386(10) .
C60 C63 1.448(10) .
C61 C62 1.374(11) .
C63 N64 1.483(10) .
C65 N64 1.446(10) .
C65 C66 1.518(12) .
C66 N23 1.480(11) .
N1 Cu2 2.034(8) .
N1B O3B 1.157(11) .
N1B O2B 1.194(11) .
N1B O1B 1.327(12) .
N1C O1C 1.207(10) .
N1C O1C 1.207(11) 3_565
N1C O1C 1.207(10) 2_665
N4 Cu2 2.088(6) .
N20 Cu1 2.061(6) .
N23 Cu1 2.017(6) .
N26 Cu1 2.101(6) .
N42 Cu2 2.072(8) .
N47 Cu2 2.177(10) .
N64 Cu1 2.233(6) .
O01 Cu1 1.902(4) .
O03 Cu2 1.928(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 7 0 ' '
2 0.000 0.000 0.096 20 1 ' '
3 0.000 1.000 0.390 455 22 ' '
4 0.000 0.467 0.494 7 0 ' '
5 0.000 0.537 0.506 6 0 ' '
6 0.000 1.000 0.610 455 22 ' '
7 0.000 0.000 0.904 20 1 ' '
8 0.333 0.667 0.057 455 22 ' '
9 0.333 0.667 0.276 453 22 ' '
10 0.133 0.333 0.828 7 0 ' '
11 0.133 0.800 0.839 7 0 ' '
12 0.204 0.871 0.827 7 0 ' '
13 0.204 0.333 0.840 7 0 ' '
14 0.333 0.667 0.570 20 1 ' '
15 0.333 0.667 0.763 20 1 ' '
16 0.333 0.133 0.161 7 0 ' '
17 0.333 0.204 0.173 7 0 ' '
18 0.333 0.667 0.667 7 0 ' '
19 0.667 0.333 0.724 453 22 ' '
20 0.667 0.333 0.943 455 22 ' '
21 0.467 0.000 0.494 7 0 ' '
22 0.467 0.467 0.506 7 0 ' '
23 0.537 0.537 0.494 6 0 ' '
24 0.537 0.000 0.506 6 0 ' '
25 0.667 0.333 0.237 20 1 ' '
26 0.667 0.333 0.430 20 1 ' '
27 0.667 0.333 0.333 7 0 ' '
28 0.667 0.800 0.828 7 0 ' '
29 0.667 0.871 0.840 7 0 ' '
30 0.800 0.667 0.161 7 0 ' '
31 0.800 0.133 0.172 7 0 ' '
32 0.871 0.204 0.160 7 0 ' '
33 0.871 0.667 0.173 7 0 ' '
