#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:46:36 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/26/7232627.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_7232627
loop_
_publ_author_name
'Emerson, Adrian J.'
'Knowles, Gregory P.'
'Chaffee, Alan L.'
'Batten, Stuart R.'
'Turner, David R.'
_publ_section_title
;
 p-Xylylenediamine derived ligands as flexible connectors in the design of
 porous coordination polymers
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3074
_journal_paper_doi               10.1039/C9CE00371A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C43 H41 Cu2 N3 O10, C3 H7 N O'
_chemical_formula_sum            'C46 H48 Cu2 N4 O11'
_chemical_formula_weight         959.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-05 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.007(5)
_cell_length_b                   34.875(7)
_cell_length_c                   16.063(3)
_cell_measurement_reflns_used    11371
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.862
_cell_measurement_theta_min      1.035
_cell_volume                     13357(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41996
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.862
_diffrn_reflns_theta_max         24.862
_diffrn_reflns_theta_min         1.035
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_recrystallization_method 'From reaction mixture'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details          (replace
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11371
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0812
_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)+(0.1657P)²+3.7227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7119
_reflns_number_total             11371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00371a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7232624--7232630.cif.'
_cod_database_code               7232627
_shelx_shelxl_version_number     2018/3
_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   0.993
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H10A-O10
 0.84 with sigma of 0.002
 H10B-O10
 0.84 with sigma of 0.02
 H10B-O11
 1.935 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C25(H25A,H25B),
 C33(H33A,H33B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31),
  C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C44(H44)
4.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.50896(3) 0.34549(2) 0.17352(4) 0.0462(2) Uani 1 1 d . .
Cu2 Cu 0.53878(3) 0.78933(2) 0.32766(5) 0.0508(2) Uani 1 1 d . .
O1 O 0.56665(19) 0.38247(12) 0.2291(3) 0.0595(11) Uani 1 1 d . .
O2 O 0.54807(18) 0.38694(11) 0.3566(3) 0.0530(10) Uani 1 1 d . .
O3 O 0.9313(2) 0.33147(12) 0.2332(3) 0.0645(12) Uani 1 1 d . .
O4 O 0.9932(2) 0.32583(12) 0.3663(3) 0.0595(11) Uani 1 1 d . .
O5 O 0.57897(18) 0.75278(12) 0.2803(3) 0.0548(10) Uani 1 1 d . .
O6 O 0.51093(19) 0.74726(11) 0.1527(3) 0.0553(10) Uani 1 1 d . .
O7 O 0.93853(19) 0.80323(11) 0.2724(3) 0.0563(11) Uani 1 1 d . .
O8 O 0.94857(18) 0.80803(11) 0.1391(3) 0.0511(10) Uani 1 1 d . .
O9 O 0.5316(2) 0.34607(15) 0.0547(3) 0.0702(13) Uani 1 1 d . .
O10 O 0.6047(3) 0.78985(18) 0.4480(4) 0.0798(14) Uani 1 1 d D .
H10A H 0.6304(16) 0.8057(12) 0.450(4) 0.047(18) Uiso 1 1 d D .
H10B H 0.595(4) 0.800(3) 0.490(5) 0.18(6) Uiso 1 1 d D .
N1 N 0.8093(2) 0.48525(12) 0.3962(3) 0.0508(12) Uani 1 1 d . .
N2 N 0.7548(2) 0.64783(12) 0.1162(3) 0.0470(11) Uani 1 1 d . .
N3 N 0.5893(5) 0.3256(4) -0.0247(8) 0.162(4) Uani 1 1 d . U
C1 C 0.8537(3) 0.51331(17) 0.3992(4) 0.0561(15) Uani 1 1 d . .
H1A H 0.888228 0.499532 0.398902 0.067 Uiso 1 1 calc R .
H1B H 0.862049 0.528004 0.454412 0.067 Uiso 1 1 calc R .
C2 C 0.8377(3) 0.54025(15) 0.3248(4) 0.0512(14) Uani 1 1 d . .
C3 C 0.8479(3) 0.57919(17) 0.3382(4) 0.0633(18) Uani 1 1 d . .
H3 H 0.863884 0.588728 0.395814 0.076 Uiso 1 1 calc R .
C4 C 0.8349(3) 0.60441(17) 0.2675(4) 0.0641(18) Uani 1 1 d . .
H4 H 0.842602 0.630969 0.277612 0.077 Uiso 1 1 calc R .
C5 C 0.8113(2) 0.59162(15) 0.1840(4) 0.0479(14) Uani 1 1 d . .
C6 C 0.7996(3) 0.55298(15) 0.1705(4) 0.0498(14) Uani 1 1 d . .
H6 H 0.782258 0.543561 0.113208 0.060 Uiso 1 1 calc R .
C7 C 0.8131(3) 0.52807(15) 0.2408(4) 0.0535(16) Uani 1 1 d . .
H7 H 0.805140 0.501553 0.230513 0.064 Uiso 1 1 calc R .
C8 C 0.7977(3) 0.61975(15) 0.1088(4) 0.0494(14) Uani 1 1 d . .
H8A H 0.832234 0.633549 0.108469 0.059 Uiso 1 1 calc R .
H8B H 0.783638 0.605613 0.052988 0.059 Uiso 1 1 calc R .
C9 C 0.7609(3) 0.50299(15) 0.4146(4) 0.0510(14) Uani 1 1 d . .
H9A H 0.751582 0.527492 0.382336 0.061 Uiso 1 1 calc R .
H9B H 0.770131 0.508548 0.477772 0.061 Uiso 1 1 calc R .
C10 C 0.7117(3) 0.47645(16) 0.3873(4) 0.0531(15) Uani 1 1 d . .
C11 C 0.6966(3) 0.45905(19) 0.3053(5) 0.0664(18) Uani 1 1 d . .
H11 H 0.717532 0.464914 0.266388 0.080 Uiso 1 1 calc R .
C12 C 0.6532(3) 0.43402(18) 0.2791(5) 0.0644(18) Uani 1 1 d . .
H12 H 0.644185 0.422786 0.222672 0.077 Uiso 1 1 calc R .
C13 C 0.6217(3) 0.42472(15) 0.3347(4) 0.0506(14) Uani 1 1 d . .
C14 C 0.6337(3) 0.44229(15) 0.4137(4) 0.0499(14) Uani 1 1 d . .
H14 H 0.611413 0.436974 0.450972 0.060 Uiso 1 1 calc R .
C15 C 0.6783(3) 0.46803(16) 0.4409(4) 0.0537(15) Uani 1 1 d . .
H15 H 0.686054 0.479992 0.496413 0.064 Uiso 1 1 calc R .
C16 C 0.5749(3) 0.39594(16) 0.3054(4) 0.0524(15) Uani 1 1 d . .
C17 C 0.8300(3) 0.45265(16) 0.4528(4) 0.0595(17) Uani 1 1 d . .
H17A H 0.797785 0.439054 0.462890 0.071 Uiso 1 1 calc R .
H17B H 0.854038 0.462101 0.510036 0.071 Uiso 1 1 calc R .
C18 C 0.8632(3) 0.42470(16) 0.4168(4) 0.0553(16) Uani 1 1 d . .
C19 C 0.8460(4) 0.4158(2) 0.3279(4) 0.073(2) Uani 1 1 d . .
H19 H 0.814885 0.428797 0.289487 0.087 Uiso 1 1 calc R .
C20 C 0.8741(3) 0.38799(19) 0.2954(5) 0.0695(19) Uani 1 1 d . .
H20 H 0.861837 0.382033 0.234918 0.083 Uiso 1 1 calc R .
C21 C 0.9190(3) 0.36920(17) 0.3489(4) 0.0588(16) Uani 1 1 d . .
C22 C 0.9347(4) 0.3777(2) 0.4358(4) 0.078(2) Uani 1 1 d . .
H22 H 0.965817 0.364660 0.474269 0.094 Uiso 1 1 calc R .
C23 C 0.9066(4) 0.4049(2) 0.4693(5) 0.076(2) Uani 1 1 d . .
H23 H 0.918039 0.409663 0.530405 0.091 Uiso 1 1 calc R .
C24 C 0.9506(3) 0.33968(17) 0.3134(4) 0.0564(16) Uani 1 1 d . .
C25 C 0.6995(3) 0.62974(15) 0.1002(4) 0.0488(14) Uani 1 1 d . .
H25A H 0.703589 0.605451 0.133467 0.059 Uiso 1 1 calc R .
H25B H 0.683718 0.623644 0.037377 0.059 Uiso 1 1 calc R .
C26 C 0.6609(3) 0.65560(15) 0.1272(4) 0.0496(14) Uani 1 1 d . .
C27 C 0.6778(3) 0.67144(17) 0.2117(4) 0.0553(15) Uani 1 1 d . .
H27 H 0.712857 0.664238 0.251584 0.066 Uiso 1 1 calc R .
C28 C 0.6440(3) 0.69734(17) 0.2371(4) 0.0535(15) Uani 1 1 d . .
H28 H 0.655780 0.707451 0.294696 0.064 Uiso 1 1 calc R .
C29 C 0.5925(3) 0.70891(15) 0.1790(4) 0.0477(14) Uani 1 1 d . .
C30 C 0.5754(3) 0.69268(16) 0.0953(4) 0.0501(14) Uani 1 1 d . .
H30 H 0.540586 0.699975 0.055038 0.060 Uiso 1 1 calc R .
C31 C 0.6088(3) 0.66626(15) 0.0712(4) 0.0485(14) Uani 1 1 d . .
H31 H 0.595896 0.654960 0.014903 0.058 Uiso 1 1 calc R .
C32 C 0.5576(3) 0.73871(16) 0.2059(4) 0.0500(14) Uani 1 1 d . .
C33 C 0.7514(3) 0.68079(15) 0.0587(4) 0.0506(14) Uani 1 1 d . .
H33A H 0.715274 0.694163 0.050920 0.061 Uiso 1 1 calc R .
H33B H 0.752070 0.671665 0.000679 0.061 Uiso 1 1 calc R .
C34 C 0.7989(3) 0.70874(14) 0.0942(4) 0.0460(13) Uani 1 1 d . .
C35 C 0.8189(3) 0.71638(16) 0.1835(4) 0.0598(17) Uani 1 1 d . .
H35 H 0.804193 0.702489 0.222599 0.072 Uiso 1 1 calc R .
C36 C 0.8595(3) 0.74370(17) 0.2159(4) 0.0590(17) Uani 1 1 d . .
H36 H 0.872499 0.748570 0.276937 0.071 Uiso 1 1 calc R .
C37 C 0.8819(3) 0.76454(15) 0.1589(4) 0.0488(14) Uani 1 1 d . .
C38 C 0.8623(3) 0.75669(16) 0.0702(4) 0.0539(15) Uani 1 1 d . .
H38 H 0.877129 0.770172 0.030710 0.065 Uiso 1 1 calc R .
C39 C 0.8216(3) 0.72960(16) 0.0394(4) 0.0539(15) Uani 1 1 d . .
H39 H 0.808450 0.724869 -0.021628 0.065 Uiso 1 1 calc R .
C40 C 0.9257(3) 0.79437(15) 0.1933(4) 0.0476(14) Uani 1 1 d . .
C41 C 0.5720(7) 0.3305(4) 0.0507(9) 0.144(4) Uani 1 1 d . U
H41 H 0.595707 0.319968 0.103492 0.173 Uiso 1 1 calc R .
C42 C 0.5561(6) 0.3440(4) -0.1013(7) 0.157(5) Uani 1 1 d . U
H42A H 0.535951 0.324673 -0.143434 0.235 Uiso 1 1 calc GR .
H42B H 0.580374 0.359015 -0.126859 0.235 Uiso 1 1 calc GR .
H42C H 0.529121 0.361044 -0.086743 0.235 Uiso 1 1 calc GR .
C43 C 0.6482(10) 0.2976(6) 0.0000(17) 0.279(11) Uani 1 1 d . U
H43A H 0.638307 0.271881 -0.024225 0.418 Uiso 1 1 calc GR .
H43B H 0.664415 0.295919 0.063530 0.418 Uiso 1 1 calc GR .
H43C H 0.675611 0.309065 -0.025209 0.418 Uiso 1 1 calc GR .
O11 O 0.5944(4) 0.8251(2) 0.5962(5) 0.125(3) Uani 1 1 d D .
N4 N 0.5071(3) 0.81085(18) 0.6099(4) 0.085(2) Uani 1 1 d . .
C44 C 0.5530(4) 0.8330(3) 0.6245(5) 0.083(2) Uani 1 1 d . .
H44 H 0.554824 0.855824 0.657696 0.099 Uiso 1 1 calc R .
C45 C 0.5030(4) 0.7739(2) 0.5612(5) 0.089(3) Uani 1 1 d . .
H45A H 0.477325 0.777064 0.502023 0.133 Uiso 1 1 calc GR .
H45B H 0.488775 0.753847 0.591635 0.133 Uiso 1 1 calc GR .
H45C H 0.540198 0.766675 0.558125 0.133 Uiso 1 1 calc GR .
C46 C 0.4590(5) 0.8231(3) 0.6379(7) 0.109(3) Uani 1 1 d . .
H46A H 0.424486 0.820750 0.588901 0.164 Uiso 1 1 calc GR .
H46B H 0.464084 0.849888 0.657179 0.164 Uiso 1 1 calc GR .
H46C H 0.456256 0.806880 0.686247 0.164 Uiso 1 1 calc GR .
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'
Cu Cu 0.3290 1.2590 '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'
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
O1 Cu1 Cu1 83.24(13) . 2_655
O1 Cu1 O2 90.46(19) . 2_655
O1 Cu1 O7 89.44(19) . 4_645
O1 Cu1 O8 169.19(17) . 3_445
O1 Cu1 O9 92.55(18) . .
O2 Cu1 Cu1 85.15(11) 2_655 2_655
O2 Cu1 O7 167.50(16) 2_655 4_645
O2 Cu1 O9 97.96(19) 2_655 .
O7 Cu1 Cu1 82.42(12) 4_645 2_655
O7 Cu1 O9 94.53(19) 4_645 .
O8 Cu1 Cu1 85.96(12) 3_445 2_655
O8 Cu1 O2 88.89(18) 3_445 2_655
O8 Cu1 O7 88.88(18) 3_445 4_645
O8 Cu1 O9 98.22(18) 3_445 .
O9 Cu1 Cu1 174.80(15) . 2_655
O3 Cu2 Cu2 79.56(14) 4_655 2_655
O3 Cu2 O10 97.7(2) 4_655 .
O4 Cu2 Cu2 88.14(14) 3_455 2_655
O4 Cu2 O3 90.93(19) 3_455 4_655
O4 Cu2 O6 88.74(18) 3_455 2_655
O4 Cu2 O10 94.2(2) 3_455 .
O5 Cu2 Cu2 87.07(13) . 2_655
O5 Cu2 O3 88.67(18) . 4_655
O5 Cu2 O4 175.18(19) . 3_455
O5 Cu2 O6 90.01(18) . 2_655
O5 Cu2 O10 90.6(2) . .
O6 Cu2 Cu2 80.59(13) 2_655 2_655
O6 Cu2 O3 160.15(19) 2_655 4_655
O6 Cu2 O10 102.1(2) 2_655 .
O10 Cu2 Cu2 176.46(18) . 2_655
C16 O1 Cu1 124.9(4) . .
C16 O2 Cu1 120.8(4) . 2_655
C24 O3 Cu2 124.8(4) . 4_645
C24 O4 Cu2 120.2(4) . 3_545
C32 O5 Cu2 121.0(4) . .
C32 O6 Cu2 123.9(4) . 2_655
C40 O7 Cu1 124.0(4) . 4_655
C40 O8 Cu1 121.8(4) . 3
C41 O9 Cu1 120.6(8) . .
Cu2 O10 H10A 115(4) . .
Cu2 O10 H10B 113(7) . .
H10A O10 H10B 96(8) . .
C9 N1 C1 111.9(4) . .
C17 N1 C1 112.2(5) . .
C17 N1 C9 111.4(5) . .
C25 N2 C8 111.6(4) . .
C33 N2 C8 112.0(4) . .
C33 N2 C25 110.8(5) . .
C41 N3 C43 109.6(13) . .
C42 N3 C41 116.1(13) . .
C42 N3 C43 134.3(13) . .
N1 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
N1 C1 C2 112.3(5) . .
H1A C1 H1B 107.9 . .
C2 C1 H1A 109.1 . .
C2 C1 H1B 109.1 . .
C3 C2 C1 120.3(6) . .
C7 C2 C1 122.1(5) . .
C7 C2 C3 117.7(6) . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(6) . .
C4 C3 H3 119.9 . .
C3 C4 H4 119.4 . .
C5 C4 C3 121.3(5) . .
C5 C4 H4 119.4 . .
C4 C5 C6 118.7(5) . .
C4 C5 C8 119.9(5) . .
C6 C5 C8 121.4(6) . .
C5 C6 H6 120.1 . .
C5 C6 C7 119.8(6) . .
C7 C6 H6 120.1 . .
C2 C7 C6 122.4(5) . .
C2 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
N2 C8 C5 111.0(5) . .
N2 C8 H8A 109.4 . .
N2 C8 H8B 109.4 . .
C5 C8 H8A 109.4 . .
C5 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
N1 C9 H9A 109.7 . .
N1 C9 H9B 109.7 . .
N1 C9 C10 109.6(4) . .
H9A C9 H9B 108.2 . .
C10 C9 H9A 109.7 . .
C10 C9 H9B 109.7 . .
C11 C10 C9 120.7(5) . .
C11 C10 C15 116.6(6) . .
C15 C10 C9 122.8(5) . .
C10 C11 H11 118.8 . .
C12 C11 C10 122.4(6) . .
C12 C11 H11 118.8 . .
C11 C12 H12 119.9 . .
C11 C12 C13 120.3(6) . .
C13 C12 H12 119.9 . .
C12 C13 C16 119.3(5) . .
C14 C13 C12 119.0(6) . .
C14 C13 C16 121.7(5) . .
C13 C14 H14 119.6 . .
C13 C14 C15 120.8(6) . .
C15 C14 H14 119.6 . .
C10 C15 H15 119.6 . .
C14 C15 C10 120.8(6) . .
C14 C15 H15 119.6 . .
O1 C16 C13 115.7(5) . .
O2 C16 O1 125.3(6) . .
O2 C16 C13 118.9(5) . .
N1 C17 H17A 108.8 . .
N1 C17 H17B 108.8 . .
N1 C17 C18 113.6(5) . .
H17A C17 H17B 107.7 . .
C18 C17 H17A 108.8 . .
C18 C17 H17B 108.8 . .
C19 C18 C17 120.2(6) . .
C23 C18 C17 121.6(6) . .
C23 C18 C19 117.9(6) . .
C18 C19 H19 119.8 . .
C20 C19 C18 120.3(6) . .
C20 C19 H19 119.8 . .
C19 C20 H20 119.5 . .
C21 C20 C19 121.0(6) . .
C21 C20 H20 119.5 . .
C20 C21 C22 118.1(6) . .
C20 C21 C24 121.1(6) . .
C22 C21 C24 120.8(6) . .
C21 C22 H22 119.2 . .
C21 C22 C23 121.6(7) . .
C23 C22 H22 119.2 . .
C18 C23 C22 121.1(7) . .
C18 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
O3 C24 C21 117.1(6) . .
O4 C24 O3 126.4(6) . .
O4 C24 C21 116.4(6) . .
N2 C25 H25A 109.6 . .
N2 C25 H25B 109.6 . .
N2 C25 C26 110.5(4) . .
H25A C25 H25B 108.1 . .
C26 C25 H25A 109.6 . .
C26 C25 H25B 109.6 . .
C27 C26 C25 119.3(6) . .
C31 C26 C25 122.8(5) . .
C31 C26 C27 117.9(6) . .
C26 C27 H27 119.7 . .
C28 C27 C26 120.6(6) . .
C28 C27 H27 119.7 . .
C27 C28 H28 119.6 . .
C27 C28 C29 120.8(6) . .
C29 C28 H28 119.6 . .
C28 C29 C32 120.2(5) . .
C30 C29 C28 118.4(6) . .
C30 C29 C32 121.4(6) . .
C29 C30 H30 119.8 . .
C31 C30 C29 120.3(6) . .
C31 C30 H30 119.8 . .
C26 C31 H31 119.1 . .
C30 C31 C26 121.8(6) . .
C30 C31 H31 119.1 . .
O5 C32 O6 126.7(6) . .
O5 C32 C29 115.4(6) . .
O6 C32 C29 117.9(5) . .
N2 C33 H33A 109.1 . .
N2 C33 H33B 109.1 . .
N2 C33 C34 112.3(5) . .
H33A C33 H33B 107.9 . .
C34 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
C35 C34 C33 120.6(5) . .
C39 C34 C33 121.7(5) . .
C39 C34 C35 117.6(5) . .
C34 C35 H35 119.5 . .
C36 C35 C34 121.1(6) . .
C36 C35 H35 119.5 . .
C35 C36 H36 119.9 . .
C35 C36 C37 120.2(6) . .
C37 C36 H36 119.9 . .
C36 C37 C40 120.6(5) . .
C38 C37 C36 118.6(6) . .
C38 C37 C40 120.7(5) . .
C37 C38 H38 119.9 . .
C39 C38 C37 120.1(6) . .
C39 C38 H38 119.9 . .
C34 C39 H39 118.8 . .
C38 C39 C34 122.3(6) . .
C38 C39 H39 118.8 . .
O7 C40 O8 124.9(6) . .
O7 C40 C37 118.9(5) . .
O8 C40 C37 116.1(5) . .
O9 C41 N3 126.7(14) . .
O9 C41 H41 116.6 . .
N3 C41 H41 116.6 . .
N3 C42 H42A 109.5 . .
N3 C42 H42B 109.5 . .
N3 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N3 C43 H43A 109.5 . .
N3 C43 H43B 109.5 . .
N3 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C44 N4 C45 120.5(8) . .
C44 N4 C46 120.9(7) . .
C46 N4 C45 118.6(7) . .
O11 C44 N4 123.6(8) . .
O11 C44 H44 118.2 . .
N4 C44 H44 118.2 . .
N4 C45 H45A 109.5 . .
N4 C45 H45B 109.5 . .
N4 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N4 C46 H46A 109.5 . .
N4 C46 H46B 109.5 . .
N4 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 2.6270(14) 2_655
Cu1 O1 1.940(4) .
Cu1 O2 1.985(4) 2_655
Cu1 O7 1.991(4) 4_645
Cu1 O8 1.947(4) 3_445
Cu1 O9 2.147(5) .
Cu2 Cu2 2.6586(18) 2_655
Cu2 O3 2.029(4) 4_655
Cu2 O4 1.931(4) 3_455
Cu2 O5 1.917(4) .
Cu2 O6 2.009(4) 2_655
Cu2 O10 2.129(6) .
O1 C16 1.270(7) .
O2 C16 1.249(7) .
O3 C24 1.265(8) .
O4 C24 1.243(8) .
O5 C32 1.252(7) .
O6 C32 1.257(7) .
O7 C40 1.252(7) .
O8 C40 1.271(7) .
O9 C41 1.167(15) .
O10 H10A 0.840(2) .
O10 H10B 0.844(19) .
N1 C1 1.469(7) .
N1 C9 1.466(7) .
N1 C17 1.451(7) .
N2 C8 1.484(7) .
N2 C25 1.470(7) .
N2 C33 1.461(7) .
N3 C41 1.414(15) .
N3 C42 1.413(16) .
N3 C43 1.71(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.478(8) .
C2 C3 1.387(8) .
C2 C7 1.370(8) .
C3 H3 0.9500 .
C3 C4 1.395(9) .
C4 H4 0.9500 .
C4 C5 1.368(9) .
C5 C6 1.382(8) .
C5 C8 1.513(8) .
C6 H6 0.9500 .
C6 C7 1.384(8) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.495(9) .
C10 C11 1.395(9) .
C10 C15 1.400(8) .
C11 H11 0.9500 .
C11 C12 1.358(9) .
C12 H12 0.9500 .
C12 C13 1.396(9) .
C13 C14 1.359(8) .
C13 C16 1.504(8) .
C14 H14 0.9500 .
C14 C15 1.396(8) .
C15 H15 0.9500 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.504(8) .
C18 C19 1.396(9) .
C18 C23 1.347(10) .
C19 H19 0.9500 .
C19 C20 1.389(9) .
C20 H20 0.9500 .
C20 C21 1.358(10) .
C21 C22 1.365(9) .
C21 C24 1.511(9) .
C22 H22 0.9500 .
C22 C23 1.383(9) .
C23 H23 0.9500 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.477(8) .
C26 C27 1.407(8) .
C26 C31 1.393(9) .
C27 H27 0.9500 .
C27 C28 1.381(8) .
C28 H28 0.9500 .
C28 C29 1.403(9) .
C29 C30 1.400(8) .
C29 C32 1.503(8) .
C30 H30 0.9500 .
C30 C31 1.374(8) .
C31 H31 0.9500 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.510(8) .
C34 C35 1.395(9) .
C34 C39 1.389(8) .
C35 H35 0.9500 .
C35 C36 1.375(9) .
C36 H36 0.9500 .
C36 C37 1.411(8) .
C37 C38 1.388(8) .
C37 C40 1.491(8) .
C38 H38 0.9500 .
C38 C39 1.366(8) .
C39 H39 0.9500 .
C41 H41 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
O11 C44 1.280(11) .
N4 C44 1.346(10) .
N4 C45 1.494(9) .
N4 C46 1.469(12) .
C44 H44 0.9500 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
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 -0.007 -0.004 -0.013 3786 835 ' '
