#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:34:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/10/7231027.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_7231027
loop_
_publ_author_name
'Thorp-Greenwood, Flora L.'
'Berry, Gilberte Therese'
'Boyadjieva, Sophia S.'
'Oldknow, Samuel'
'Hardie, Michaele J.'
_publ_section_title
;
 2D networks of metallo-capsules and other coordination polymers from a
 hexapodal ligand
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3960
_journal_paper_doi               10.1039/C8CE00806J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C114 H84 Cu3 N18 O48'
_chemical_formula_weight         2664.61
_chemical_name_systematic
hexaaquobis{hexakis(isonicotinoyl)cyclotricatechylene}tricopper(II)nitrate
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-02-09 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.984(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.8581(12)
_cell_length_b                   20.3238(7)
_cell_length_c                   30.9326(9)
_cell_measurement_reflns_used    10740
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.1040
_cell_measurement_theta_min      3.9440
_cell_volume                     21701.8(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            40034
_diffrn_reflns_theta_full        74.21
_diffrn_reflns_theta_max         74.21
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5460
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.695
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         19201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1990P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2812
_refine_ls_wR_factor_ref         0.3043
_reflns_number_gt                11609
_reflns_number_total             19201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00806j2.cif
_cod_data_source_block           c_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231022--7231030.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7231027
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.250345(18) 0.61744(4) 0.747232(17) 0.0836(3) Uani 1 1 d .
Cu2 Cu 0.5000 0.86838(4) 0.7500 0.0856(4) Uani 1 2 d S
O1 O 0.35456(7) 0.28985(14) 0.61710(8) 0.0617(7) Uani 1 1 d .
O2 O 0.29634(9) 0.3268(2) 0.58755(11) 0.0911(11) Uani 1 1 d .
O3 O 0.35174(7) 0.42625(13) 0.61850(7) 0.0549(6) Uani 1 1 d .
O4 O 0.31610(9) 0.48195(18) 0.56365(8) 0.0799(9) Uani 1 1 d .
O5 O 0.50810(7) 0.58768(12) 0.62557(7) 0.0535(6) Uani 1 1 d .
O6 O 0.54792(9) 0.64922(15) 0.59095(8) 0.0702(8) Uani 1 1 d .
O7 O 0.57831(7) 0.52229(13) 0.62777(7) 0.0541(6) Uani 1 1 d .
O8 O 0.61403(9) 0.53721(19) 0.57275(8) 0.0820(10) Uani 1 1 d .
O9 O 0.58134(8) 0.21037(14) 0.61931(8) 0.0649(7) Uani 1 1 d .
O10 O 0.58533(11) 0.11081(19) 0.58954(11) 0.0964(12) Uani 1 1 d .
O11 O 0.51318(9) 0.14005(13) 0.61833(8) 0.0631(7) Uani 1 1 d .
O12 O 0.49031(12) 0.06997(15) 0.56477(9) 0.0928(11) Uani 1 1 d .
O13 O 0.22003(12) 0.5178(2) 0.77157(11) 0.1111(14) Uani 1 1 d .
O14 O 0.28206(12) 0.7153(3) 0.72254(13) 0.1197(15) Uani 1 1 d .
O15 O 0.5698(2) 0.86824(19) 0.76772(14) 0.1328(19) Uani 1 1 d .
N1 N 0.27199(11) 0.1739(3) 0.70809(12) 0.0894(14) Uani 1 1 d .
N2 N 0.27369(12) 0.5679(3) 0.70105(11) 0.0907(14) Uani 1 1 d .
N3 N 0.50448(14) 0.79803(18) 0.70457(12) 0.0796(11) Uani 1 1 d .
N4 N 0.70254(11) 0.5979(2) 0.70731(10) 0.0797(12) Uani 1 1 d .
N5 N 0.70154(12) 0.1313(2) 0.70495(12) 0.0851(13) Uani 1 1 d .
N6 N 0.50108(15) -0.06160(17) 0.70327(12) 0.0885(13) Uani 1 1 d .
C1 C 0.41930(9) 0.32966(16) 0.53667(9) 0.0421(7) Uani 1 1 d .
C2 C 0.39645(9) 0.29452(18) 0.56223(10) 0.0478(7) Uani 1 1 d .
H2 H 0.3965 0.2478 0.5615 0.057 Uiso 1 1 calc R
C3 C 0.37396(10) 0.32664(18) 0.58833(11) 0.0518(8) Uani 1 1 d .
C4 C 0.37329(10) 0.39493(19) 0.58987(10) 0.0497(8) Uani 1 1 d .
C5 C 0.39534(9) 0.42993(17) 0.56404(9) 0.0451(7) Uani 1 1 d .
H5 H 0.3943 0.4766 0.5642 0.054 Uiso 1 1 calc R
C6 C 0.41898(8) 0.39866(15) 0.53777(9) 0.0402(7) Uani 1 1 d .
C7 C 0.44377(8) 0.44173(15) 0.51307(8) 0.0392(6) Uani 1 1 d .
H7A H 0.4290 0.4815 0.5025 0.047 Uiso 1 1 calc R
H7B H 0.4505 0.4175 0.4874 0.047 Uiso 1 1 calc R
C8 C 0.48074(8) 0.46193(15) 0.54227(8) 0.0396(6) Uani 1 1 d .
C9 C 0.47944(9) 0.51489(16) 0.56968(9) 0.0429(7) Uani 1 1 d .
H9 H 0.4558 0.5383 0.5696 0.051 Uiso 1 1 calc R
C10 C 0.51196(10) 0.53467(17) 0.59745(9) 0.0475(7) Uani 1 1 d .
C11 C 0.54639(10) 0.50125(17) 0.59827(9) 0.0485(8) Uani 1 1 d .
C12 C 0.54842(9) 0.44824(17) 0.57111(9) 0.0462(7) Uani 1 1 d .
H12 H 0.5723 0.4254 0.5717 0.055 Uiso 1 1 calc R
C13 C 0.51614(9) 0.42731(16) 0.54264(9) 0.0425(7) Uani 1 1 d .
C14 C 0.52071(9) 0.36805(16) 0.51426(9) 0.0431(7) Uani 1 1 d .
H14A H 0.5008 0.3696 0.4881 0.052 Uiso 1 1 calc R
H14B H 0.5465 0.3695 0.5043 0.052 Uiso 1 1 calc R
C15 C 0.51671(9) 0.30473(16) 0.53848(9) 0.0437(7) Uani 1 1 d .
C16 C 0.54959(10) 0.28238(18) 0.56575(11) 0.0537(8) Uani 1 1 d .
H16 H 0.5732 0.3061 0.5672 0.064 Uiso 1 1 calc R
C17 C 0.54796(11) 0.22624(19) 0.59054(10) 0.0569(9) Uani 1 1 d .
C18 C 0.51403(11) 0.19262(18) 0.58966(10) 0.0540(8) Uani 1 1 d .
C19 C 0.48098(10) 0.21289(17) 0.56221(10) 0.0490(7) Uani 1 1 d .
H19 H 0.4577 0.1883 0.5609 0.059 Uiso 1 1 calc R
C20 C 0.48216(9) 0.26877(16) 0.53686(9) 0.0428(7) Uani 1 1 d .
C21 C 0.44449(9) 0.29019(16) 0.50971(9) 0.0436(7) Uani 1 1 d .
H21A H 0.4301 0.2508 0.4977 0.052 Uiso 1 1 calc R
H21B H 0.4504 0.3173 0.4849 0.052 Uiso 1 1 calc R
C22 C 0.31609(13) 0.2936(3) 0.61355(14) 0.0750(12) Uani 1 1 d .
C23 C 0.30124(12) 0.2504(3) 0.64695(13) 0.0781(13) Uani 1 1 d .
C24 C 0.32339(13) 0.2001(3) 0.66753(14) 0.0763(12) Uani 1 1 d .
H24 H 0.3488 0.1918 0.6611 0.092 Uiso 1 1 calc R
C25 C 0.30750(13) 0.1615(3) 0.69818(14) 0.0768(13) Uani 1 1 d .
H25 H 0.3221 0.1261 0.7121 0.092 Uiso 1 1 calc R
C26 C 0.25067(15) 0.2238(3) 0.68768(17) 0.1014(19) Uani 1 1 d .
H26 H 0.2252 0.2311 0.6944 0.122 Uiso 1 1 calc R
C27 C 0.26447(15) 0.2638(3) 0.65799(19) 0.0983(17) Uani 1 1 d .
H27 H 0.2496 0.2997 0.6452 0.118 Uiso 1 1 calc R
C28 C 0.32486(12) 0.4707(2) 0.60136(12) 0.0677(11) Uani 1 1 d .
C29 C 0.30649(12) 0.5019(2) 0.63744(12) 0.0696(11) Uani 1 1 d .
C30 C 0.30705(12) 0.4751(3) 0.67758(13) 0.0728(12) Uani 1 1 d .
H30 H 0.3195 0.4341 0.6842 0.087 Uiso 1 1 calc R
C31 C 0.28989(13) 0.5068(3) 0.70834(13) 0.0781(13) Uani 1 1 d .
H31 H 0.2891 0.4861 0.7357 0.094 Uiso 1 1 calc R
C32 C 0.27286(16) 0.5937(3) 0.66109(14) 0.0915(17) Uani 1 1 d .
H32 H 0.2608 0.6352 0.6549 0.110 Uiso 1 1 calc R
C33 C 0.28912(16) 0.5615(3) 0.62851(15) 0.0916(16) Uani 1 1 d .
H33 H 0.2882 0.5807 0.6004 0.110 Uiso 1 1 calc R
C34 C 0.52721(12) 0.64352(19) 0.61871(10) 0.0584(9) Uani 1 1 d .
C35 C 0.51803(13) 0.6973(2) 0.64865(11) 0.0641(10) Uani 1 1 d .
C36 C 0.48749(14) 0.6941(2) 0.67232(13) 0.0700(11) Uani 1 1 d .
H36 H 0.4707 0.6570 0.6696 0.084 Uiso 1 1 calc R
C37 C 0.48141(15) 0.7450(2) 0.70006(13) 0.0746(12) Uani 1 1 d .
H37 H 0.4603 0.7424 0.7164 0.089 Uiso 1 1 calc R
C38 C 0.53387(19) 0.8007(2) 0.68010(14) 0.0937(17) Uani 1 1 d .
H38 H 0.5501 0.8385 0.6824 0.112 Uiso 1 1 calc R
C39 C 0.54115(18) 0.7516(2) 0.65226(14) 0.0867(15) Uani 1 1 d .
H39 H 0.5620 0.7552 0.6357 0.104 Uiso 1 1 calc R
C40 C 0.61051(12) 0.5399(2) 0.61136(11) 0.0674(11) Uani 1 1 d .
C41 C 0.64211(11) 0.5595(2) 0.64572(11) 0.0651(11) Uani 1 1 d .
C42 C 0.63538(13) 0.5855(3) 0.68567(12) 0.0752(13) Uani 1 1 d .
H42 H 0.6097 0.5908 0.6922 0.090 Uiso 1 1 calc R
C43 C 0.66654(14) 0.6030(3) 0.71529(13) 0.0836(15) Uani 1 1 d .
H43 H 0.6620 0.6197 0.7428 0.100 Uiso 1 1 calc R
C44 C 0.70945(14) 0.5743(3) 0.66885(13) 0.0910(17) Uani 1 1 d .
H44 H 0.7355 0.5696 0.6634 0.109 Uiso 1 1 calc R
C45 C 0.67970(13) 0.5566(3) 0.63695(12) 0.0810(14) Uani 1 1 d .
H45 H 0.6851 0.5426 0.6091 0.097 Uiso 1 1 calc R
C46 C 0.59802(14) 0.1522(2) 0.61513(13) 0.0748(12) Uani 1 1 d .
C47 C 0.63462(14) 0.1469(2) 0.64720(13) 0.0763(13) Uani 1 1 d .
C48 C 0.65256(13) 0.2004(3) 0.66659(15) 0.0831(14) Uani 1 1 d .
H48 H 0.6424 0.2433 0.6605 0.100 Uiso 1 1 calc R
C49 C 0.68667(14) 0.1909(3) 0.69607(16) 0.0865(14) Uani 1 1 d .
H49 H 0.6994 0.2281 0.7100 0.104 Uiso 1 1 calc R
C50 C 0.68272(16) 0.0783(3) 0.68490(16) 0.0938(18) Uani 1 1 d .
H50 H 0.6931 0.0356 0.6913 0.113 Uiso 1 1 calc R
C51 C 0.64968(16) 0.0844(3) 0.65618(15) 0.0911(16) Uani 1 1 d .
H51 H 0.6372 0.0467 0.6426 0.109 Uiso 1 1 calc R
C52 C 0.50008(14) 0.0813(2) 0.60215(12) 0.0705(11) Uani 1 1 d .
C53 C 0.50053(16) 0.0320(2) 0.63871(13) 0.0775(13) Uani 1 1 d .
C54 C 0.52567(17) 0.0377(2) 0.67730(13) 0.0837(15) Uani 1 1 d .
H54 H 0.5428 0.0741 0.6824 0.100 Uiso 1 1 calc R
C55 C 0.52498(19) -0.0116(2) 0.70850(14) 0.0919(17) Uani 1 1 d .
H55 H 0.5427 -0.0089 0.7347 0.110 Uiso 1 1 calc R
C56 C 0.4757(2) -0.0648(3) 0.66673(16) 0.0995(18) Uani 1 1 d .
H56 H 0.4569 -0.0989 0.6640 0.119 Uiso 1 1 calc R
C57 C 0.4756(2) -0.0206(2) 0.63253(16) 0.1002(19) Uani 1 1 d .
H57 H 0.4589 -0.0264 0.6058 0.120 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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 N5 89.86(14) . 3_455
N2 Cu1 N1 175.7(2) . 4_556
N5 Cu1 N1 89.65(14) 3_455 4_556
N2 Cu1 N4 91.46(13) . 2_656
N5 Cu1 N4 175.3(2) 3_455 2_656
N1 Cu1 N4 89.37(14) 4_556 2_656
N3 Cu2 N3 90.2(2) 2_656 .
N3 Cu2 N6 176.62(19) 2_656 1_565
N3 Cu2 N6 89.43(14) . 1_565
N3 Cu2 N6 89.43(14) 2_656 2_666
N3 Cu2 N6 176.62(19) . 2_666
N6 Cu2 N6 91.1(2) 1_565 2_666
C22 O1 C3 119.0(3) . .
C28 O3 C4 117.4(3) . .
C34 O5 C10 117.2(3) . .
C40 O7 C11 117.6(2) . .
C46 O9 C17 118.6(3) . .
C52 O11 C18 118.6(3) . .
C25 N1 C26 119.8(4) . .
C25 N1 Cu1 120.2(4) . 4_546
C26 N1 Cu1 120.0(3) . 4_546
C32 N2 C31 117.6(4) . .
C32 N2 Cu1 120.0(3) . .
C31 N2 Cu1 122.4(3) . .
C37 N3 C38 117.6(4) . .
C37 N3 Cu2 122.5(3) . .
C38 N3 Cu2 119.7(3) . .
C43 N4 C44 119.4(3) . .
C43 N4 Cu1 123.4(3) . 2_656
C44 N4 Cu1 117.1(3) . 2_656
C49 N5 C50 118.4(4) . .
C49 N5 Cu1 122.0(4) . 3_545
C50 N5 Cu1 119.5(3) . 3_545
C55 N6 C56 118.5(4) . .
C55 N6 Cu2 122.0(3) . 1_545
C56 N6 Cu2 119.5(3) . 1_545
C2 C1 C6 119.4(3) . .
C2 C1 C21 117.4(3) . .
C6 C1 C21 123.2(3) . .
C3 C2 C1 120.7(3) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 120.7(3) . .
C2 C3 O1 119.1(3) . .
C4 C3 O1 119.9(3) . .
C3 C4 C5 118.8(3) . .
C3 C4 O3 119.5(3) . .
C5 C4 O3 121.7(3) . .
C4 C5 C6 121.7(3) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C5 C6 C1 118.6(3) . .
C5 C6 C7 117.3(3) . .
C1 C6 C7 124.1(3) . .
C6 C7 C8 110.7(2) . .
C6 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C9 C8 C13 119.1(3) . .
C9 C8 C7 118.6(3) . .
C13 C8 C7 122.3(3) . .
C8 C9 C10 121.1(3) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C11 C10 C9 120.3(3) . .
C11 C10 O5 121.7(3) . .
C9 C10 O5 117.9(3) . .
C12 C11 C10 119.6(3) . .
C12 C11 O7 122.2(3) . .
C10 C11 O7 118.2(3) . .
C11 C12 C13 121.3(3) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C12 C13 C8 118.6(3) . .
C12 C13 C14 117.9(3) . .
C8 C13 C14 123.5(3) . .
C15 C14 C13 111.6(2) . .
C15 C14 H14A 109.3 . .
C13 C14 H14A 109.3 . .
C15 C14 H14B 109.3 . .
C13 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C20 C15 C16 118.6(3) . .
C20 C15 C14 124.4(3) . .
C16 C15 C14 116.9(3) . .
C17 C16 C15 120.6(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C18 C17 C16 120.4(3) . .
C18 C17 O9 122.6(3) . .
C16 C17 O9 116.7(3) . .
C17 C18 O11 117.9(3) . .
C17 C18 C19 120.3(3) . .
O11 C18 C19 121.7(3) . .
C20 C19 C18 120.0(3) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C15 120.0(3) . .
C19 C20 C21 117.2(3) . .
C15 C20 C21 122.8(3) . .
C20 C21 C1 111.6(2) . .
C20 C21 H21A 109.3 . .
C1 C21 H21A 109.3 . .
C20 C21 H21B 109.3 . .
C1 C21 H21B 109.3 . .
H21A C21 H21B 108.0 . .
O2 C22 O1 124.6(4) . .
O2 C22 C23 125.0(4) . .
O1 C22 C23 110.4(4) . .
C24 C23 C27 120.3(4) . .
C24 C23 C22 121.7(4) . .
C27 C23 C22 118.0(5) . .
C23 C24 C25 118.5(4) . .
C23 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
N1 C25 C24 120.9(5) . .
N1 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C27 C26 N1 122.4(5) . .
C27 C26 H26 118.8 . .
N1 C26 H26 118.8 . .
C26 C27 C23 118.0(5) . .
C26 C27 H27 121.0 . .
C23 C27 H27 121.0 . .
O4 C28 O3 125.6(4) . .
O4 C28 C29 124.9(4) . .
O3 C28 C29 109.5(3) . .
C30 C29 C33 119.5(4) . .
C30 C29 C28 124.0(4) . .
C33 C29 C28 116.6(4) . .
C29 C30 C31 120.1(4) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C31 N2 121.8(4) . .
C30 C31 H31 119.1 . .
N2 C31 H31 119.1 . .
N2 C32 C33 121.8(5) . .
N2 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
C29 C33 C32 119.1(4) . .
C29 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
O6 C34 O5 123.5(4) . .
O6 C34 C35 125.0(3) . .
O5 C34 C35 111.4(3) . .
C39 C35 C36 119.2(4) . .
C39 C35 C34 117.9(4) . .
C36 C35 C34 122.9(4) . .
C35 C36 C37 119.5(4) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
N3 C37 C36 121.7(5) . .
N3 C37 H37 119.1 . .
C36 C37 H37 119.1 . .
N3 C38 C39 122.9(4) . .
N3 C38 H38 118.5 . .
C39 C38 H38 118.6 . .
C35 C39 C38 119.0(5) . .
C35 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
O8 C40 O7 124.2(3) . .
O8 C40 C41 123.4(4) . .
O7 C40 C41 112.3(3) . .
C45 C41 C42 118.2(3) . .
C45 C41 C40 118.9(4) . .
C42 C41 C40 122.7(4) . .
C43 C42 C41 118.5(4) . .
C43 C42 H42 120.8 . .
C41 C42 H42 120.8 . .
N4 C43 C42 122.9(4) . .
N4 C43 H43 118.6 . .
C42 C43 H43 118.6 . .
N4 C44 C45 121.4(5) . .
N4 C44 H44 119.3 . .
C45 C44 H44 119.3 . .
C44 C45 C41 119.4(4) . .
C44 C45 H45 120.3 . .
C41 C45 H45 120.3 . .
O10 C46 O9 124.2(4) . .
O10 C46 C47 125.9(4) . .
O9 C46 C47 110.0(4) . .
C48 C47 C51 120.5(4) . .
C48 C47 C46 122.1(4) . .
C51 C47 C46 117.4(4) . .
C47 C48 C49 118.3(4) . .
C47 C48 H48 120.8 . .
C49 C48 H48 120.8 . .
N5 C49 C48 121.9(5) . .
N5 C49 H49 119.1 . .
C48 C49 H49 119.1 . .
C51 C50 N5 122.3(5) . .
C51 C50 H50 118.9 . .
N5 C50 H50 118.9 . .
C50 C51 C47 118.5(5) . .
C50 C51 H51 120.7 . .
C47 C51 H51 120.7 . .
O12 C52 O11 124.9(4) . .
O12 C52 C53 125.2(4) . .
O11 C52 C53 110.0(3) . .
C57 C53 C54 119.9(4) . .
C57 C53 C52 118.1(4) . .
C54 C53 C52 122.0(4) . .
C53 C54 C55 117.8(5) . .
C53 C54 H54 121.1 . .
C55 C54 H54 121.1 . .
N6 C55 C54 123.0(4) . .
N6 C55 H55 118.5 . .
C54 C55 H55 118.5 . .
N6 C56 C57 123.0(5) . .
N6 C56 H56 118.5 . .
C57 C56 H56 118.5 . .
C53 C57 C56 117.6(4) . .
C53 C57 H57 121.2 . .
C56 C57 H57 121.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.010(4) .
Cu1 N5 2.017(3) 3_455
Cu1 N1 2.033(4) 4_556
Cu1 N4 2.047(3) 2_656
Cu2 N3 2.026(4) 2_656
Cu2 N3 2.026(4) .
Cu2 N6 2.033(4) 1_565
Cu2 N6 2.033(4) 2_666
O1 C22 1.332(5) .
O1 C3 1.406(4) .
O2 C22 1.193(5) .
O3 C28 1.356(5) .
O3 C4 1.392(4) .
O4 C28 1.186(4) .
O5 C34 1.348(4) .
O5 C10 1.403(4) .
O6 C34 1.202(5) .
O7 C40 1.343(5) .
O7 C11 1.404(3) .
O8 C40 1.219(5) .
O9 C46 1.331(5) .
O9 C17 1.401(4) .
O10 C46 1.197(6) .
O11 C52 1.350(5) .
O11 C18 1.391(4) .
O12 C52 1.182(5) .
N1 C25 1.340(7) .
N1 C26 1.360(7) .
N1 Cu1 2.033(4) 4_546
N2 C32 1.339(6) .
N2 C31 1.370(6) .
N3 C37 1.341(6) .
N3 C38 1.357(7) .
N4 C43 1.316(7) .
N4 C44 1.335(6) .
N4 Cu1 2.047(3) 2_656
N5 C49 1.331(6) .
N5 C50 1.365(7) .
N5 Cu1 2.017(3) 3_545
N6 C55 1.309(7) .
N6 C56 1.336(6) .
N6 Cu2 2.033(4) 1_545
C1 C2 1.395(4) .
C1 C6 1.403(5) .
C1 C21 1.521(5) .
C2 C3 1.367(5) .
C2 H2 0.9500 .
C3 C4 1.389(5) .
C4 C5 1.381(5) .
C5 C6 1.389(5) .
C5 H5 0.9500 .
C6 C7 1.510(4) .
C7 C8 1.524(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.375(5) .
C8 C13 1.419(5) .
C9 C10 1.384(4) .
C9 H9 0.9500 .
C10 C11 1.376(5) .
C11 C12 1.374(5) .
C12 C13 1.396(4) .
C12 H12 0.9500 .
C13 C14 1.512(5) .
C14 C15 1.505(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.404(5) .
C15 C16 1.401(4) .
C16 C17 1.380(5) .
C16 H16 0.9500 .
C17 C18 1.363(6) .
C18 C19 1.395(5) .
C19 C20 1.384(5) .
C19 H19 0.9500 .
C20 C21 1.521(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.502(6) .
C23 C24 1.382(7) .
C23 C27 1.399(7) .
C24 C25 1.402(6) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.363(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.502(6) .
C29 C30 1.353(6) .
C29 C33 1.365(7) .
C30 C31 1.355(6) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.387(7) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.496(6) .
C35 C39 1.361(6) .
C35 C36 1.375(6) .
C36 C37 1.379(6) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.365(7) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.475(5) .
C41 C45 1.376(6) .
C41 C42 1.394(6) .
C42 C43 1.368(5) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.376(5) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.507(5) .
C47 C48 1.352(7) .
C47 C51 1.387(6) .
C48 C49 1.407(6) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.359(6) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.509(6) .
C53 C57 1.373(7) .
C53 C54 1.384(5) .
C54 C55 1.395(6) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.388(7) .
C56 H56 0.9500 .
C57 H57 0.9500 .
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 0.015 0.384 -0.040 13629 4100 ' '
