#------------------------------------------------------------------------------
#$Date: 2019-11-19 04:58:33 +0200 (Tue, 19 Nov 2019) $
#$Revision: 231022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701976.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_7701976
loop_
_publ_author_name
'Wang, Xue-Zhi'
'Sun, Meng-Ying'
'Zheng, Ji'
'Luo, Dong'
'Li, Qi'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Coordination-Driven Self-Assembly of M10L8 Metal-Organic Bi-capped Square
 Antiprisms with Adaptable Cavity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04368C
_journal_year                    2019
_chemical_formula_moiety         'C88 H96 Cl Cu10 N48'
_chemical_formula_sum            'C88 H96 Cl Cu10 N48'
_chemical_formula_weight         2496.97
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc20ncfh
_audit_creation_date             2018-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.3296(3)
_cell_length_b                   19.3296(3)
_cell_length_c                   14.3057(4)
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      57.8460
_cell_measurement_theta_min      3.2060
_cell_volume                     5345.09(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  45.00   0.50   28.00    --    0.00  77.00-124.00   82
  2  ω    100.00 192.00   0.50   10.00    --  102.90  45.00  51.00  184
  3  ω     35.00  64.00   0.50   10.00    --  102.90 -77.00 110.00   58
  4  ω      3.00  39.00   0.50   28.00    --    0.00  82.00  90.00   72
  5  ω    -34.00  -5.00   0.50   28.00    --    0.00  82.00  90.00   58
  6  ω    103.00 129.00   0.50   10.00    --  102.90 -57.00 120.00   52
  7  ω     17.00  91.00   0.50   10.00    --  102.90 -57.00 120.00  148
  8  ω     81.00 182.00   0.50   10.00    --  102.90  38.00  90.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0163551000
_diffrn_orient_matrix_UB_12      0.0664054000
_diffrn_orient_matrix_UB_13      0.0552888000
_diffrn_orient_matrix_UB_21      0.0771811000
_diffrn_orient_matrix_UB_22      -0.0077184000
_diffrn_orient_matrix_UB_23      -0.0247618000
_diffrn_orient_matrix_UB_31      -0.0112595000
_diffrn_orient_matrix_UB_32      0.0433746000
_diffrn_orient_matrix_UB_33      -0.0890559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16694
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.583
_diffrn_reflns_theta_min         3.089
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       plate
_exptl_crystal_F_000             2534
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0996P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2990
_reflns_number_total             5431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04368c2.cif
_cod_data_source_block           cage4
_cod_original_cell_volume        5345.1(2)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7701976
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CNHCuClO
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.972
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C5(H5a,H5b), C7(H7a,H7b), C6(H6a,H6b), C18(H18a,H18b),
 C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C4(H4), C11(H11), C13(H13), C2(H2), C10(H10), C12(H12), C15(H15),
 C1(H1), C8(H8), C19(H19), C21(H21)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.092
_oxdiff_exptl_absorpt_empirical_full_min 0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu3 Cu 0.60376(5) 0.47039(4) 0.60814(7) 0.0367(3) Uani 1 1 d . . .
Cu4 Cu 0.45057(4) 0.65854(5) 0.89633(7) 0.0353(2) Uani 1 1 d . . .
Cu1 Cu 0.750000 0.750000 0.55767(14) 0.0385(5) Uani 1 4 d S T P
Cu2 Cu 0.750000 0.750000 0.93974(15) 0.0408(5) Uani 1 4 d S T P
Cl05 Cl 0.750000 0.750000 0.7474(2) 0.0399(7) Uani 1 4 d S T P
N9 N 0.3465(3) 0.6507(3) 0.8899(4) 0.0375(12) Uani 1 1 d . . .
N11 N 0.5475(3) 0.6812(3) 0.9287(4) 0.0378(12) Uani 1 1 d . . .
N8 N 0.4336(3) 0.7321(3) 0.8026(4) 0.0339(12) Uani 1 1 d . . .
N7 N 0.4220(3) 0.8151(3) 0.6930(4) 0.0364(12) Uani 1 1 d . . .
N1 N 0.7106(3) 0.6556(3) 0.5433(4) 0.0396(13) Uani 1 1 d . . .
N3 N 0.6380(3) 0.4415(3) 0.4808(4) 0.0389(13) Uani 1 1 d . . .
N2 N 0.6539(3) 0.5580(3) 0.5750(4) 0.0361(12) Uani 1 1 d . . .
N5 N 0.5447(3) 0.5116(2) 0.7080(4) 0.0358(12) Uani 1 1 d . . .
N6 N 0.4763(3) 0.5729(3) 0.8045(4) 0.0374(13) Uani 1 1 d . . .
N4 N 0.5226(3) 0.4062(3) 0.5956(4) 0.0424(13) Uani 1 1 d . . .
N10 N 0.4545(3) 0.6079(3) 1.0192(4) 0.0411(13) Uani 1 1 d . . .
N12 N 0.6599(3) 0.7017(3) 0.9530(4) 0.0419(13) Uani 1 1 d . . .
C14 C 0.3649(3) 0.7347(3) 0.7768(4) 0.0355(14) Uani 1 1 d . . .
C22 C 0.6038(3) 0.7137(3) 0.8981(5) 0.0346(14) Uani 1 1 d . . .
H22 H 0.604669 0.741525 0.845142 0.042 Uiso 1 1 calc R . .
C4 C 0.6716(3) 0.4890(3) 0.4382(5) 0.0426(16) Uani 1 1 d . . .
H4 H 0.688650 0.482190 0.378134 0.051 Uiso 1 1 calc R . .
C11 C 0.5389(3) 0.5642(3) 0.7664(4) 0.0375(15) Uani 1 1 d . . .
H11 H 0.575920 0.593273 0.780082 0.045 Uiso 1 1 calc R . .
C13 C 0.3584(3) 0.7860(3) 0.7097(5) 0.0399(16) Uani 1 1 d . . .
H13 H 0.317305 0.798829 0.680607 0.048 Uiso 1 1 calc R . .
C2 C 0.6717(3) 0.6207(3) 0.6046(5) 0.0395(15) Uani 1 1 d . . .
H2 H 0.658416 0.638550 0.662232 0.047 Uiso 1 1 calc R . .
C9 C 0.4789(3) 0.4832(3) 0.7079(4) 0.0353(15) Uani 1 1 d . . .
C3 C 0.6822(3) 0.5531(3) 0.4866(5) 0.0380(15) Uani 1 1 d . . .
C10 C 0.4382(3) 0.5202(3) 0.7666(4) 0.0389(15) Uani 1 1 d . . .
H10 H 0.391835 0.511325 0.779144 0.047 Uiso 1 1 calc R . .
C12 C 0.4652(3) 0.7806(3) 0.7513(4) 0.0351(14) Uani 1 1 d . . .
H12 H 0.512365 0.789777 0.755199 0.042 Uiso 1 1 calc R . .
C15 C 0.3203(3) 0.6886(3) 0.8248(5) 0.0420(16) Uani 1 1 d . . .
H15 H 0.273614 0.685735 0.809790 0.050 Uiso 1 1 calc R . .
C16 C 0.3036(3) 0.6040(4) 0.9457(5) 0.0480(18) Uani 1 1 d . . .
H16A H 0.269719 0.582394 0.905012 0.058 Uiso 1 1 calc R . .
H16B H 0.278570 0.630968 0.991816 0.058 Uiso 1 1 calc R . .
C1 C 0.7164(3) 0.6133(3) 0.4670(5) 0.0422(16) Uani 1 1 d . . .
H1 H 0.739443 0.623702 0.411761 0.051 Uiso 1 1 calc R . .
C8 C 0.4708(4) 0.4241(4) 0.6480(5) 0.0477(17) Uani 1 1 d . . .
H8 H 0.429480 0.399423 0.646778 0.057 Uiso 1 1 calc R . .
C20 C 0.5684(3) 0.6464(3) 1.0081(5) 0.0438(17) Uani 1 1 d . . .
C5 C 0.6231(4) 0.3750(3) 0.4362(5) 0.0459(17) Uani 1 1 d . . .
H5A H 0.648093 0.338703 0.468705 0.055 Uiso 1 1 calc R . .
H5B H 0.639444 0.376084 0.372107 0.055 Uiso 1 1 calc R . .
C7 C 0.5184(4) 0.3460(4) 0.5354(5) 0.0532(19) Uani 1 1 d . . .
H7A H 0.470345 0.331904 0.530400 0.064 Uiso 1 1 calc R . .
H7B H 0.543747 0.308301 0.564085 0.064 Uiso 1 1 calc R . .
C6 C 0.5471(4) 0.3583(3) 0.4369(5) 0.0487(18) Uani 1 1 d . . .
H6A H 0.539211 0.317249 0.399352 0.058 Uiso 1 1 calc R . .
H6B H 0.521947 0.396195 0.408153 0.058 Uiso 1 1 calc R . .
C19 C 0.5152(3) 0.6078(4) 1.0561(5) 0.0500(19) Uani 1 1 d . . .
H19 H 0.524447 0.583857 1.111156 0.060 Uiso 1 1 calc R . .
C21 C 0.6374(3) 0.6587(4) 1.0208(5) 0.0497(18) Uani 1 1 d . . .
H21 H 0.664414 0.640347 1.068549 0.060 Uiso 1 1 calc R . .
C18 C 0.3974(4) 0.5711(4) 1.0643(6) 0.055(2) Uani 1 1 d . . .
H18A H 0.375895 0.601266 1.110104 0.066 Uiso 1 1 calc R . .
H18B H 0.415515 0.531102 1.097122 0.066 Uiso 1 1 calc R . .
C17 C 0.3440(4) 0.5480(4) 0.9954(6) 0.065(2) Uani 1 1 d . . .
H17A H 0.311375 0.518373 1.027767 0.078 Uiso 1 1 calc R . .
H17B H 0.366883 0.519902 0.948410 0.078 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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 '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
N3 Cu3 N7 98.5(2) . 3_655
N2 Cu3 N7 98.3(2) . 3_655
N2 Cu3 N3 82.1(2) . .
N2 Cu3 N4 151.3(2) . .
N5 Cu3 N7 100.6(2) . 3_655
N5 Cu3 N3 160.9(2) . .
N5 Cu3 N2 96.2(2) . .
N5 Cu3 N4 82.2(2) . .
N4 Cu3 N7 110.2(2) . 3_655
N4 Cu3 N3 90.3(2) . .
N9 Cu4 N6 98.3(2) . .
N11 Cu4 N9 166.0(2) . .
N11 Cu4 N8 99.0(2) . .
N11 Cu4 N6 95.3(2) . .
N11 Cu4 N10 82.4(2) . .
N8 Cu4 N9 81.8(2) . .
N8 Cu4 N6 100.1(2) . .
N8 Cu4 N10 161.0(2) . .
N10 Cu4 N9 92.3(2) . .
N10 Cu4 N6 98.6(2) . .
N1 Cu1 Cl05 95.94(17) . .
N1 Cu1 Cl05 95.94(17) 2_665 .
N1 Cu1 Cl05 95.94(17) 3_655 .
N1 Cu1 Cl05 95.94(17) 4_565 .
N1 Cu1 N1 168.1(3) 4_565 3_655
N1 Cu1 N1 89.39(4) . 4_565
N1 Cu1 N1 89.39(4) 2_665 3_655
N1 Cu1 N1 168.1(3) . 2_665
N1 Cu1 N1 89.39(4) 2_665 4_565
N1 Cu1 N1 89.39(4) . 3_655
N12 Cu2 Cl05 95.49(17) 2_665 .
N12 Cu2 Cl05 95.49(17) 4_565 .
N12 Cu2 Cl05 95.49(17) . .
N12 Cu2 Cl05 95.49(17) 3_655 .
N12 Cu2 N12 89.48(3) . 3_655
N12 Cu2 N12 169.0(3) 4_565 3_655
N12 Cu2 N12 89.48(3) . 4_565
N12 Cu2 N12 89.48(3) 2_665 4_565
N12 Cu2 N12 89.48(3) 2_665 3_655
N12 Cu2 N12 169.0(3) 2_665 .
Cu1 Cl05 Cu2 180.0 . .
C15 N9 Cu4 112.5(4) . .
C15 N9 C16 121.4(5) . .
C16 N9 Cu4 125.9(4) . .
C22 N11 Cu4 143.3(5) . .
C22 N11 C20 105.1(5) . .
C20 N11 Cu4 111.2(4) . .
C14 N8 Cu4 111.6(4) . .
C12 N8 Cu4 142.9(4) . .
C12 N8 C14 105.4(5) . .
C13 N7 Cu3 140.4(4) . 4_565
C12 N7 Cu3 115.4(4) . 4_565
C12 N7 C13 104.1(5) . .
C2 N1 Cu1 127.6(4) . .
C2 N1 C1 105.5(5) . .
C1 N1 Cu1 126.8(5) . .
C4 N3 Cu3 113.4(4) . .
C4 N3 C5 121.6(6) . .
C5 N3 Cu3 124.9(4) . .
C2 N2 Cu3 145.0(5) . .
C2 N2 C3 104.6(5) . .
C3 N2 Cu3 110.4(4) . .
C11 N5 Cu3 144.0(5) . .
C11 N5 C9 103.2(5) . .
C9 N5 Cu3 111.5(4) . .
C11 N6 Cu4 123.3(4) . .
C11 N6 C10 103.5(5) . .
C10 N6 Cu4 133.1(4) . .
C8 N4 Cu3 112.7(4) . .
C8 N4 C7 121.0(6) . .
C7 N4 Cu3 126.3(5) . .
C19 N10 Cu4 113.2(5) . .
C19 N10 C18 120.4(6) . .
C18 N10 Cu4 126.4(4) . .
C22 N12 Cu2 124.4(4) . .
C21 N12 Cu2 129.9(5) . .
C21 N12 C22 105.2(5) . .
N8 C14 C13 107.4(5) . .
N8 C14 C15 115.6(6) . .
C13 C14 C15 137.0(6) . .
N11 C22 N12 112.5(6) . .
N11 C22 H22 123.7 . .
N12 C22 H22 123.7 . .
N3 C4 H4 121.2 . .
N3 C4 C3 117.6(6) . .
C3 C4 H4 121.2 . .
N5 C11 N6 115.5(6) . .
N5 C11 H11 122.2 . .
N6 C11 H11 122.2 . .
N7 C13 C14 109.4(6) . .
N7 C13 H13 125.3 . .
C14 C13 H13 125.3 . .
N1 C2 H2 123.3 . .
N2 C2 N1 113.4(6) . .
N2 C2 H2 123.3 . .
N5 C9 C8 114.7(6) . .
C10 C9 N5 108.8(6) . .
C10 C9 C8 136.5(6) . .
N2 C3 C4 116.4(6) . .
C1 C3 N2 108.6(6) . .
C1 C3 C4 134.9(7) . .
N6 C10 H10 125.5 . .
C9 C10 N6 109.0(6) . .
C9 C10 H10 125.5 . .
N8 C12 N7 113.6(5) . .
N8 C12 H12 123.2 . .
N7 C12 H12 123.2 . .
N9 C15 C14 118.0(6) . .
N9 C15 H15 121.0 . .
C14 C15 H15 121.0 . .
N9 C16 H16A 108.8 . .
N9 C16 H16B 108.8 . .
N9 C16 C17 113.9(5) . .
H16A C16 H16B 107.7 . .
C17 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
N1 C1 C3 107.9(6) . .
N1 C1 H1 126.1 . .
C3 C1 H1 126.1 . .
N4 C8 C9 118.2(6) . .
N4 C8 H8 120.9 . .
C9 C8 H8 120.9 . .
N11 C20 C19 115.8(6) . .
C21 C20 N11 108.1(6) . .
C21 C20 C19 136.1(7) . .
N3 C5 H5A 109.2 . .
N3 C5 H5B 109.2 . .
N3 C5 C6 112.2(6) . .
H5A C5 H5B 107.9 . .
C6 C5 H5A 109.2 . .
C6 C5 H5B 109.2 . .
N4 C7 H7A 108.8 . .
N4 C7 H7B 108.8 . .
N4 C7 C6 113.7(6) . .
H7A C7 H7B 107.7 . .
C6 C7 H7A 108.8 . .
C6 C7 H7B 108.8 . .
C5 C6 C7 113.1(6) . .
C5 C6 H6A 109.0 . .
C5 C6 H6B 109.0 . .
C7 C6 H6A 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N10 C19 C20 116.9(6) . .
N10 C19 H19 121.5 . .
C20 C19 H19 121.5 . .
N12 C21 C20 109.1(6) . .
N12 C21 H21 125.5 . .
C20 C21 H21 125.5 . .
N10 C18 H18A 109.2 . .
N10 C18 H18B 109.2 . .
N10 C18 C17 112.0(6) . .
H18A C18 H18B 107.9 . .
C17 C18 H18A 109.2 . .
C17 C18 H18B 109.2 . .
C16 C17 H17A 108.1 . .
C16 C17 H17B 108.1 . .
C18 C17 C16 116.9(7) . .
C18 C17 H17A 108.1 . .
C18 C17 H17B 108.1 . .
H17A C17 H17B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu3 N7 2.193(5) 3_655
Cu3 N3 2.018(5) .
Cu3 N2 2.007(5) .
Cu3 N5 1.995(5) .
Cu3 N4 2.009(5) .
Cu4 N9 2.019(5) .
Cu4 N11 1.979(5) .
Cu4 N8 1.981(5) .
Cu4 N6 2.172(5) .
Cu4 N10 2.014(5) .
Cu1 Cl05 2.715(4) .
Cu1 N1 1.988(5) 2_665
Cu1 N1 1.988(5) .
Cu1 N1 1.988(5) 3_655
Cu1 N1 1.988(5) 4_565
Cu2 Cl05 2.751(4) .
Cu2 N12 1.985(5) 4_565
Cu2 N12 1.985(5) .
Cu2 N12 1.985(5) 2_665
Cu2 N12 1.985(5) 3_655
N9 C15 1.288(8) .
N9 C16 1.463(7) .
N11 C22 1.331(7) .
N11 C20 1.381(8) .
N8 C14 1.379(7) .
N8 C12 1.340(7) .
N7 C13 1.373(8) .
N7 C12 1.355(7) .
N1 C2 1.338(8) .
N1 C1 1.367(8) .
N3 C4 1.279(8) .
N3 C5 1.463(7) .
N2 C2 1.329(7) .
N2 C3 1.382(8) .
N5 C11 1.320(7) .
N5 C9 1.385(7) .
N6 C11 1.338(7) .
N6 C10 1.368(8) .
N4 C8 1.298(8) .
N4 C7 1.450(8) .
N10 C19 1.288(8) .
N10 C18 1.462(8) .
N12 C22 1.358(8) .
N12 C21 1.351(8) .
C14 C13 1.386(9) .
C14 C15 1.417(8) .
C22 H22 0.9300 .
C4 H4 0.9300 .
C4 C3 1.433(8) .
C11 H11 0.9300 .
C13 H13 0.9300 .
C2 H2 0.9300 .
C9 C10 1.356(8) .
C9 C8 1.436(9) .
C3 C1 1.368(8) .
C10 H10 0.9300 .
C12 H12 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.514(9) .
C1 H1 0.9300 .
C8 H8 0.9300 .
C20 C19 1.444(9) .
C20 C21 1.366(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.505(9) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C6 1.533(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C19 H19 0.9300 .
C21 H21 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C17 1.496(11) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
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 0.750 0.750 0.232 314 136 ' '
2 0.250 0.750 0.500 18 3 ' '
3 0.750 0.250 0.500 18 3 ' '
4 0.250 0.250 0.768 313 136 ' '
