#------------------------------------------------------------------------------
#$Date: 2022-04-01 01:37:38 +0300 (Fri, 01 Apr 2022) $
#$Revision: 274181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244709.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_7244709
loop_
_publ_author_name
'Chahine, Ali'
'Chaffee, Alan L.'
'Knowles, Gregory P.'
'Turner, David Roger'
'Batten, Stuart R.'
_publ_section_title
;
 Highly Connected Framework Materials from Flexible Tetra-Isophthalate
 Ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00269H
_journal_year                    2022
_chemical_formula_sum            'C42 H36 Cu3 N2 O19'
_chemical_formula_weight         1063.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.01(3)
_cell_angle_beta                 100.50(3)
_cell_angle_gamma                93.31(3)
_cell_formula_units_Z            2
_cell_length_a                   12.275(3)
_cell_length_b                   18.185(4)
_cell_length_c                   21.541(4)
_cell_measurement_reflns_used    8652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.600
_cell_measurement_theta_min      0.982
_cell_volume                     4619.5(19)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710919
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32790
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        20.600
_diffrn_reflns_theta_max         20.600
_diffrn_reflns_theta_min         0.982
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.764
_exptl_crystal_description       plate
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.4344
_exptl_transmission_factor_min   0.2571
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.1042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3013
_refine_ls_wR_factor_ref         0.3169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6265
_reflns_number_total             8652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00269h2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4619.5(17)
_cod_database_code               7244709
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.09438(11) 0.53131(6) 0.53847(5) 0.0598(5) Uani 1 1 d . . . . .
Cu2 Cu 0.49192(14) 0.78893(9) 0.34652(8) 0.0983(6) Uani 1 1 d . . . . .
Cu3 Cu -0.09365(12) 0.01843(7) 0.01741(5) 0.0715(5) Uani 1 1 d . . . . .
O1 O 0.6208(7) 1.1489(5) 0.6837(4) 0.094(2) Uani 1 1 d . . . . .
O2 O 0.5767(9) 1.1269(7) 0.7735(6) 0.143(4) Uani 1 1 d . . . . .
O3 O 0.8650(7) 1.0398(4) 0.9302(3) 0.081(2) Uani 1 1 d . . . . .
O4 O 1.0208(8) 1.0086(4) 0.9011(3) 0.082(2) Uani 1 1 d . . . . .
O5 O 1.0160(7) 0.6221(3) 0.5520(3) 0.0645(18) Uani 1 1 d . . . . .
O6 O 0.8567(6) 0.5702(4) 0.4876(4) 0.073(2) Uani 1 1 d . . . . .
O7 O 0.6040(8) 0.7436(5) 0.3979(4) 0.102(3) Uani 1 1 d . . . . .
O8 O 0.5755(9) 0.8429(6) 0.4653(5) 0.126(3) Uani 1 1 d . . . . .
O9 O 0.3891(8) 0.6688(6) 0.2619(5) 0.118(3) Uani 1 1 d . . . . .
O10 O 0.3781(7) 0.7187(5) 0.3620(4) 0.098(2) Uani 1 1 d . . . . .
O11 O 0.1335(7) 0.5592(4) 0.4613(3) 0.078(2) Uani 1 1 d . . . . .
O12 O -0.0221(7) 0.5071(4) 0.3965(3) 0.0645(18) Uani 1 1 d . . . . .
O13 O -0.0117(9) 0.1168(4) 0.0480(4) 0.087(2) Uani 1 1 d . . . . .
O14 O 0.1484(7) 0.0873(4) 0.0183(3) 0.087(2) Uani 1 1 d . . . . .
O15 O 0.4719(16) 0.2893(11) 0.0859(10) 0.266(9) Uiso 1 1 d D . . . .
O16 O 0.4545(19) 0.4055(11) 0.1274(12) 0.302(11) Uiso 1 1 d D . . . .
O17 O 1.2521(7) 0.5806(4) 0.6041(3) 0.091(2) Uani 1 1 d . . . . .
H17A H 1.261590 0.616777 0.640842 0.137 Uiso 1 1 d R U . . .
H17B H 1.322609 0.569896 0.600673 0.137 Uiso 1 1 d R U . . .
O18 O 0.6083(16) 0.8448(12) 0.3181(11) 0.280(12) Uani 1 1 d . . . . .
H18A H 0.619120 0.826457 0.275106 0.420 Uiso 1 1 d R U . . .
H18B H 0.682256 0.842487 0.339722 0.420 Uiso 1 1 d R U . . .
O19 O -0.2412(9) 0.0514(5) 0.0507(4) 0.117(3) Uani 1 1 d . . . . .
H19A H -0.246691 0.081814 0.086831 0.176 Uiso 1 1 d R U . . .
H19B H -0.310671 0.037234 0.031011 0.176 Uiso 1 1 d R U . . .
N1 N 0.9310(7) 0.9657(4) 0.6138(3) 0.062(2) Uani 1 1 d . . . . .
N2 N 0.0596(9) 0.4727(5) 0.1291(4) 0.086(3) Uani 1 1 d . . . . .
C1 C 0.6464(12) 1.1231(7) 0.7332(5) 0.086(4) Uani 1 1 d . . . . .
C2 C 0.7512(9) 1.0911(5) 0.7485(4) 0.061(3) Uani 1 1 d . . . . .
C3 C 0.7834(9) 1.0729(5) 0.8103(4) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.736596 1.078000 0.839978 0.079 Uiso 1 1 calc R U . . .
C4 C 0.8883(9) 1.0471(5) 0.8244(3) 0.056(3) Uani 1 1 d . . . . .
C5 C 0.9285(11) 1.0280(6) 0.8882(5) 0.065(3) Uani 1 1 d . . . . .
C6 C 0.9507(9) 1.0330(5) 0.7772(4) 0.061(3) Uani 1 1 d . . . . .
H6 H 1.019282 1.014080 0.786476 0.073 Uiso 1 1 calc R U . . .
C7 C 0.9138(10) 1.0463(5) 0.7172(4) 0.061(3) Uani 1 1 d . . . . .
C8 C 0.8131(9) 1.0747(5) 0.7015(4) 0.057(3) Uani 1 1 d . . . . .
H8 H 0.787780 1.082625 0.660127 0.068 Uiso 1 1 calc R U . . .
C9 C 0.9822(9) 1.0312(5) 0.6648(4) 0.065(3) Uani 1 1 d . . . . .
H9A H 0.987986 1.075240 0.645910 0.078 Uiso 1 1 calc R U . . .
H9B H 1.056711 1.021793 0.683644 0.078 Uiso 1 1 calc R U . . .
C10 C 0.9629(10) 0.9660(5) 0.5502(4) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.937151 0.916450 0.522505 0.074 Uiso 1 1 calc R U . . .
C11 C 1.0847(9) 0.9804(6) 0.5509(4) 0.069(3) Uani 1 1 d . . . . .
H11A H 1.125311 0.943766 0.570570 0.083 Uiso 1 1 calc R U . . .
H11B H 1.112444 1.030164 0.576280 0.083 Uiso 1 1 calc R U . . .
C12 C 1.1030(9) 0.9747(6) 0.4810(4) 0.067(3) Uani 1 1 d . . . . .
H12A H 1.077345 0.924463 0.455993 0.081 Uiso 1 1 calc R U . . .
H12B H 1.181731 0.984003 0.481291 0.081 Uiso 1 1 calc R U . . .
C13 C 0.9502(9) 0.8952(5) 0.6362(4) 0.069(3) Uani 1 1 d . . . . .
H13A H 0.931167 0.899344 0.678444 0.082 Uiso 1 1 calc R U . . .
H13B H 1.028597 0.887696 0.640585 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8815(9) 0.8268(5) 0.5900(4) 0.057(3) Uani 1 1 d . . . . .
C15 C 0.9253(9) 0.7601(5) 0.5786(4) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.996976 0.756135 0.600093 0.064 Uiso 1 1 calc R U . . .
C16 C 0.8675(10) 0.6984(6) 0.5365(5) 0.069(3) Uani 1 1 d . . . . .
C17 C 0.9164(11) 0.6247(5) 0.5249(5) 0.059(3) Uani 1 1 d . . . . .
C18 C 0.7639(10) 0.7059(7) 0.4970(5) 0.085(3) Uani 1 1 d . . . . .
H18 H 0.724490 0.664880 0.467266 0.101 Uiso 1 1 calc R U . . .
C19 C 0.7237(9) 0.7752(7) 0.5041(6) 0.078(3) Uani 1 1 d . . . . .
C20 C 0.6277(12) 0.7886(9) 0.4515(10) 0.121(5) Uani 1 1 d . . . . .
C21 C 0.7779(10) 0.8350(6) 0.5528(6) 0.082(3) Uani 1 1 d . . . . .
H21 H 0.745631 0.880093 0.560476 0.098 Uiso 1 1 calc R U . . .
C22 C 0.3430(12) 0.6695(7) 0.3100(6) 0.084(4) Uani 1 1 d . . . . .
C23 C 0.2398(11) 0.6223(6) 0.3038(4) 0.074(3) Uani 1 1 d . . . . .
C24 C 0.2067(10) 0.6057(6) 0.3571(5) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.250350 0.624088 0.397783 0.084 Uiso 1 1 calc R U . . .
C25 C 0.1076(11) 0.5613(6) 0.3504(4) 0.069(3) Uani 1 1 d . . . . .
C26 C 0.0679(10) 0.5386(5) 0.4062(4) 0.049(2) Uani 1 1 d . . . . .
C27 C 0.0367(10) 0.5358(5) 0.2875(4) 0.064(3) Uani 1 1 d . . . . .
H27 H -0.032458 0.509166 0.282204 0.077 Uiso 1 1 calc R U . . .
C28 C 0.0777(14) 0.5533(7) 0.2350(4) 0.089(4) Uani 1 1 d . . . . .
C29 C 0.1785(12) 0.5922(6) 0.2419(5) 0.070(3) Uani 1 1 d . . . . .
H29 H 0.206357 0.598799 0.205725 0.085 Uiso 1 1 calc R U . . .
C30 C 0.0018(12) 0.5275(6) 0.1653(5) 0.086(4) Uani 1 1 d . . . . .
H30A H -0.070445 0.505266 0.168067 0.104 Uiso 1 1 calc R U . . .
H30B H -0.008955 0.570193 0.144612 0.104 Uiso 1 1 calc R U . . .
C31 C 0.0339(10) 0.4689(6) 0.0576(4) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.063313 0.423440 0.037113 0.083 Uiso 1 1 calc R U . . .
C32 C -0.0885(12) 0.4639(6) 0.0277(5) 0.082(4) Uani 1 1 d . . . . .
H32A H -0.126863 0.418574 0.034016 0.098 Uiso 1 1 calc R U . . .
H32B H -0.121749 0.506980 0.047916 0.098 Uiso 1 1 calc R U . . .
C33 C -0.0989(10) 0.4625(6) -0.0431(4) 0.075(3) Uani 1 1 d . . . . .
H33A H -0.176940 0.461256 -0.062456 0.091 Uiso 1 1 calc R U . . .
H33B H -0.071546 0.416683 -0.063212 0.091 Uiso 1 1 calc R U . . .
C34 C 0.0348(12) 0.3988(5) 0.1451(5) 0.089(4) Uani 1 1 d . . . . .
H34A H -0.042366 0.380494 0.126891 0.107 Uiso 1 1 calc R U . . .
H34B H 0.046098 0.404147 0.191512 0.107 Uiso 1 1 calc R U . . .
C35 C 0.1112(14) 0.3422(6) 0.1178(5) 0.080(4) Uani 1 1 d . . . . .
C36 C 0.1371(14) 0.2165(6) 0.0700(5) 0.086(4) Uani 1 1 d D . . . .
C37 C 0.2451(18) 0.2334(8) 0.0739(8) 0.126(6) Uani 1 1 d . . . . .
H37 H 0.289460 0.196065 0.060540 0.152 Uiso 1 1 calc R U . . .
C38 C 0.2910(14) 0.3063(14) 0.0977(12) 0.169(8) Uani 1 1 d D . . . .
C39 C 0.222(2) 0.3579(10) 0.1188(9) 0.134(6) Uani 1 1 d . . . . .
H39 H 0.252686 0.407290 0.135024 0.160 Uiso 1 1 calc R U . . .
C41 C 0.0898(15) 0.1341(6) 0.0438(5) 0.083(4) Uani 1 1 d D . . . .
C42 C 0.0679(13) 0.2682(7) 0.0923(5) 0.086(4) Uani 1 1 d . . . . .
H42 H -0.006745 0.253640 0.090264 0.103 Uiso 1 1 calc R U . . .
C81 C 0.4109(18) 0.3392(10) 0.1039(10) 0.35(2) Uiso 1 1 d 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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
O5 Cu1 O11 89.2(3) . 1_655 ?
O5 Cu1 O6 167.7(3) . 2_766 ?
O11 Cu1 O6 89.7(3) 1_655 2_766 ?
O5 Cu1 O12 89.3(3) . 2_666 ?
O11 Cu1 O12 166.9(3) 1_655 2_666 ?
O6 Cu1 O12 89.0(3) 2_766 2_666 ?
O5 Cu1 O17 96.0(3) . . ?
O11 Cu1 O17 95.8(3) 1_655 . ?
O6 Cu1 O17 96.2(3) 2_766 . ?
O12 Cu1 O17 97.3(3) 2_666 . ?
O5 Cu1 Cu1 85.1(2) . 2_766 ?
O11 Cu1 Cu1 85.5(2) 1_655 2_766 ?
O6 Cu1 Cu1 82.6(2) 2_766 2_766 ?
O12 Cu1 Cu1 81.4(2) 2_666 2_766 ?
O17 Cu1 Cu1 178.3(2) . 2_766 ?
O7 Cu2 O1 165.2(4) . 2_676 ?
O7 Cu2 O10 89.2(4) . . ?
O1 Cu2 O10 90.8(4) 2_676 . ?
O7 Cu2 O18 90.1(6) . . ?
O1 Cu2 O18 92.6(5) 2_676 . ?
O10 Cu2 O18 169.7(8) . . ?
O13 Cu3 O14 168.5(4) . 2 ?
O13 Cu3 O3 90.4(3) . 1_444 ?
O14 Cu3 O3 89.0(3) 2 1_444 ?
O13 Cu3 O4 87.8(3) . 2_666 ?
O14 Cu3 O4 90.2(3) 2 2_666 ?
O3 Cu3 O4 167.3(3) 1_444 2_666 ?
O13 Cu3 O19 95.0(4) . . ?
O14 Cu3 O19 96.5(4) 2 . ?
O3 Cu3 O19 97.2(3) 1_444 . ?
O4 Cu3 O19 95.5(3) 2_666 . ?
O13 Cu3 Cu3 83.0(3) . 2 ?
O14 Cu3 Cu3 85.5(3) 2 2 ?
O3 Cu3 Cu3 85.1(2) 1_444 2 ?
O4 Cu3 Cu3 82.2(3) 2_666 2 ?
O19 Cu3 Cu3 176.9(3) . 2 ?
C1 O1 Cu2 135.0(9) . 2_676 ?
C5 O3 Cu3 122.5(7) . 1_666 ?
C5 O4 Cu3 127.7(7) . 2_666 ?
C17 O5 Cu1 123.0(6) . . ?
C17 O6 Cu1 125.0(7) . 2_766 ?
C20 O7 Cu2 104.6(8) . . ?
C22 O10 Cu2 108.5(8) . . ?
C26 O11 Cu1 120.7(7) . 1_455 ?
C26 O12 Cu1 126.1(6) . 2_666 ?
C41 O13 Cu3 125.9(7) . . ?
C41 O14 Cu3 122.7(9) . 2 ?
Cu1 O17 H17A 127.8 . . ?
Cu1 O17 H17B 128.1 . . ?
H17A O17 H17B 104.1 . . ?
Cu2 O18 H18A 116.4 . . ?
Cu2 O18 H18B 115.7 . . ?
H18A O18 H18B 97.3 . . ?
Cu3 O19 H19A 128.4 . . ?
Cu3 O19 H19B 127.3 . . ?
H19A O19 H19B 104.2 . . ?
C13 N1 C9 110.5(7) . . ?
C13 N1 C10 113.1(7) . . ?
C9 N1 C10 113.9(7) . . ?
C30 N2 C34 108.3(9) . . ?
C30 N2 C31 113.9(9) . . ?
C34 N2 C31 111.7(8) . . ?
O1 C1 O2 118.4(13) . . ?
O1 C1 C2 121.9(11) . . ?
O2 C1 C2 119.7(10) . . ?
C8 C2 C3 121.7(9) . . ?
C8 C2 C1 118.9(8) . . ?
C3 C2 C1 119.2(10) . . ?
C4 C3 C2 117.1(9) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C6 C4 C3 119.9(8) . . ?
C6 C4 C5 119.5(10) . . ?
C3 C4 C5 120.3(9) . . ?
O4 C5 O3 122.4(9) . . ?
O4 C5 C4 120.1(10) . . ?
O3 C5 C4 117.2(11) . . ?
C7 C6 C4 121.1(10) . . ?
C7 C6 H6 119.5 . . ?
C4 C6 H6 119.5 . . ?
C6 C7 C8 121.4(9) . . ?
C6 C7 C9 121.6(10) . . ?
C8 C7 C9 117.0(8) . . ?
C2 C8 C7 118.3(8) . . ?
C2 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
N1 C9 C7 111.2(8) . . ?
N1 C9 H9A 109.4 . . ?
C7 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N1 C10 C11 116.5(8) . . ?
N1 C10 C12 107.8(8) . 2_776 ?
C11 C10 C12 110.0(8) . 2_776 ?
N1 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 2_776 . ?
C10 C11 C12 109.5(8) . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 C10 109.3(8) . 2_776 ?
C11 C12 H12A 109.8 . . ?
C10 C12 H12A 109.8 2_776 . ?
C11 C12 H12B 109.8 . . ?
C10 C12 H12B 109.8 2_776 . ?
H12A C12 H12B 108.3 . . ?
N1 C13 C14 112.4(8) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C21 118.9(9) . . ?
C15 C14 C13 120.4(9) . . ?
C21 C14 C13 120.2(8) . . ?
C14 C15 C16 122.0(9) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C18 119.7(9) . . ?
C15 C16 C17 121.5(10) . . ?
C18 C16 C17 118.4(11) . . ?
O6 C17 O5 124.3(9) . . ?
O6 C17 C16 117.7(11) . . ?
O5 C17 C16 117.9(10) . . ?
C19 C18 C16 118.3(11) . . ?
C19 C18 H18 120.9 . . ?
C16 C18 H18 120.9 . . ?
C18 C19 C21 120.7(10) . . ?
C18 C19 C20 118.4(11) . . ?
C21 C19 C20 120.3(10) . . ?
O8 C20 O7 122.8(14) . . ?
O8 C20 C19 117.2(16) . . ?
O7 C20 C19 119.9(11) . . ?
C19 C21 C14 119.6(9) . . ?
C19 C21 H21 120.2 . . ?
C14 C21 H21 120.2 . . ?
O9 C22 O10 120.1(13) . . ?
O9 C22 C23 120.4(11) . . ?
O10 C22 C23 118.9(11) . . ?
C24 C23 C29 121.1(12) . . ?
C24 C23 C22 120.6(10) . . ?
C29 C23 C22 118.3(9) . . ?
C23 C24 C25 119.9(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C27 120.2(9) . . ?
C24 C25 C26 123.0(9) . . ?
C27 C25 C26 116.9(11) . . ?
O12 C26 O11 126.1(8) . . ?
O12 C26 C25 117.7(10) . . ?
O11 C26 C25 116.1(10) . . ?
C28 C27 C25 116.5(11) . . ?
C28 C27 H27 121.7 . . ?
C25 C27 H27 121.7 . . ?
C29 C28 C27 122.5(10) . . ?
C29 C28 C30 119.3(10) . . ?
C27 C28 C30 118.2(13) . . ?
C28 C29 C23 119.3(10) . . ?
C28 C29 H29 120.4 . . ?
C23 C29 H29 120.4 . . ?
N2 C30 C28 106.5(10) . . ?
N2 C30 H30A 110.4 . . ?
C28 C30 H30A 110.4 . . ?
N2 C30 H30B 110.4 . . ?
C28 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
N2 C31 C32 115.3(9) . . ?
N2 C31 C33 108.4(8) . 2_565 ?
C32 C31 C33 110.9(9) . 2_565 ?
N2 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
C33 C31 H31 107.3 2_565 . ?
C33 C32 C31 108.2(10) . . ?
C33 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C32 C33 C31 113.4(8) . 2_565 ?
C32 C33 H33A 108.9 . . ?
C31 C33 H33A 108.9 2_565 . ?
C32 C33 H33B 108.9 . . ?
C31 C33 H33B 108.9 2_565 . ?
H33A C33 H33B 107.7 . . ?
N2 C34 C35 110.0(10) . . ?
N2 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
N2 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C39 C35 C42 116.0(13) . . ?
C39 C35 C34 125.1(12) . . ?
C42 C35 C34 118.8(14) . . ?
C37 C36 C42 123.1(13) . . ?
C37 C36 C41 117.8(15) . . ?
C42 C36 C41 119.0(15) . . ?
C36 C37 C38 119.7(17) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 117.2(17) . . ?
C39 C38 C81 114(2) . . ?
C37 C38 C81 129(2) . . ?
C35 C39 C38 124.9(17) . . ?
C35 C39 H39 117.5 . . ?
C38 C39 H39 117.5 . . ?
O14 C41 O13 122.9(11) . . ?
O14 C41 C36 120.1(15) . . ?
O13 C41 C36 116.9(13) . . ?
C36 C42 C35 119.1(14) . . ?
C36 C42 H42 120.4 . . ?
C35 C42 H42 120.4 . . ?
O16 C81 O15 119(2) . . ?
O16 C81 C38 129(2) . . ?
O15 C81 C38 111.6(19) . . ?
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 O5 1.960(6) . ?
Cu1 O11 1.960(6) 1_655 ?
Cu1 O6 1.984(7) 2_766 ?
Cu1 O12 1.998(7) 2_666 ?
Cu1 O17 2.207(8) . ?
Cu1 Cu1 2.643(3) 2_766 ?
Cu2 O7 1.929(9) . ?
Cu2 O1 1.937(8) 2_676 ?
Cu2 O10 1.954(9) . ?
Cu2 O18 1.958(16) . ?
Cu3 O13 1.936(9) . ?
Cu3 O14 1.959(8) 2 ?
Cu3 O3 1.973(6) 1_444 ?
Cu3 O4 1.983(6) 2_666 ?
Cu3 O19 2.142(9) . ?
Cu3 Cu3 2.629(3) 2 ?
O1 C1 1.242(12) . ?
O2 C1 1.320(15) . ?
O3 C5 1.294(12) . ?
O4 C5 1.206(12) . ?
O5 C17 1.263(12) . ?
O6 C17 1.250(12) . ?
O7 C20 1.256(19) . ?
O8 C20 1.227(15) . ?
O9 C22 1.267(14) . ?
O10 C22 1.280(14) . ?
O11 C26 1.281(12) . ?
O12 C26 1.178(10) . ?
O13 C41 1.291(15) . ?
O14 C41 1.257(15) . ?
O15 C81 1.2601(11) . ?
O16 C81 1.2601(12) . ?
O17 H17A 0.9112 . ?
O17 H17B 0.9108 . ?
O18 H18A 0.9586 . ?
O18 H18B 0.9485 . ?
O19 H19A 0.8804 . ?
O19 H19B 0.8800 . ?
N1 C13 1.470(11) . ?
N1 C9 1.476(12) . ?
N1 C10 1.493(11) . ?
N2 C30 1.446(15) . ?
N2 C34 1.477(13) . ?
N2 C31 1.502(12) . ?
C1 C2 1.451(16) . ?
C2 C8 1.372(13) . ?
C2 C3 1.424(13) . ?
C3 C4 1.397(14) . ?
C3 H3 0.9300 . ?
C4 C6 1.376(14) . ?
C4 C5 1.487(13) . ?
C6 C7 1.362(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(13) . ?
C7 C9 1.519(14) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.500(14) . ?
C10 C12 1.565(13) 2_776 ?
C10 H10 0.9800 . ?
C11 C12 1.547(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.533(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.352(13) . ?
C14 C21 1.407(14) . ?
C15 C16 1.368(14) . ?
C15 H15 0.9300 . ?
C16 C18 1.424(15) . ?
C16 C17 1.496(14) . ?
C18 C19 1.370(15) . ?
C18 H18 0.9300 . ?
C19 C21 1.397(15) . ?
C19 C20 1.545(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.459(17) . ?
C23 C24 1.365(14) . ?
C23 C29 1.397(15) . ?
C24 C25 1.389(15) . ?
C24 H24 0.9300 . ?
C25 C27 1.446(15) . ?
C25 C26 1.495(14) . ?
C27 C28 1.399(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(17) . ?
C28 C30 1.586(17) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.513(16) . ?
C31 C33 1.555(14) 2_565 ?
C31 H31 0.9800 . ?
C32 C33 1.503(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.539(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C39 1.37(2) . ?
C35 C42 1.386(15) . ?
C36 C37 1.33(2) . ?
C36 C42 1.380(18) . ?
C36 C41 1.535(14) . ?
C37 C38 1.37(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.37(3) . ?
C38 C81 1.529(17) . ?
C39 H39 0.9300 . ?
C42 H42 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O1 C1 O2 12.1(19) 2_676 . . . ?
Cu2 O1 C1 C2 -166.4(8) 2_676 . . . ?
O1 C1 C2 C8 -13.5(17) . . . . ?
O2 C1 C2 C8 168.1(11) . . . . ?
O1 C1 C2 C3 170.6(10) . . . . ?
O2 C1 C2 C3 -7.8(17) . . . . ?
C8 C2 C3 C4 8.5(14) . . . . ?
C1 C2 C3 C4 -175.7(10) . . . . ?
C2 C3 C4 C6 -6.6(14) . . . . ?
C2 C3 C4 C5 179.2(8) . . . . ?
Cu3 O4 C5 O3 5.7(16) 2_666 . . . ?
Cu3 O4 C5 C4 179.2(6) 2_666 . . . ?
Cu3 O3 C5 O4 -5.8(15) 1_666 . . . ?
Cu3 O3 C5 C4 -179.4(6) 1_666 . . . ?
C6 C4 C5 O4 8.7(14) . . . . ?
C3 C4 C5 O4 -177.1(10) . . . . ?
C6 C4 C5 O3 -177.5(9) . . . . ?
C3 C4 C5 O3 -3.3(14) . . . . ?
C3 C4 C6 C7 2.4(14) . . . . ?
C5 C4 C6 C7 176.6(8) . . . . ?
C4 C6 C7 C8 0.4(14) . . . . ?
C4 C6 C7 C9 179.8(9) . . . . ?
C3 C2 C8 C7 -5.9(15) . . . . ?
C1 C2 C8 C7 178.2(10) . . . . ?
C6 C7 C8 C2 1.4(15) . . . . ?
C9 C7 C8 C2 -178.0(8) . . . . ?
C13 N1 C9 C7 -75.5(10) . . . . ?
C10 N1 C9 C7 156.0(8) . . . . ?
C6 C7 C9 N1 109.5(10) . . . . ?
C8 C7 C9 N1 -71.2(10) . . . . ?
C13 N1 C10 C11 -78.4(10) . . . . ?
C9 N1 C10 C11 48.7(10) . . . . ?
C13 N1 C10 C12 157.4(9) . . . 2_776 ?
C9 N1 C10 C12 -75.4(11) . . . 2_776 ?
N1 C10 C11 C12 177.1(8) . . . . ?
C12 C10 C11 C12 -59.8(11) 2_776 . . . ?
C10 C11 C12 C10 59.4(12) . . . 2_776 ?
C9 N1 C13 C14 169.7(8) . . . . ?
C10 N1 C13 C14 -61.4(11) . . . . ?
N1 C13 C14 C15 142.0(9) . . . . ?
N1 C13 C14 C21 -29.8(13) . . . . ?
C21 C14 C15 C16 -6.4(14) . . . . ?
C13 C14 C15 C16 -178.3(8) . . . . ?
C14 C15 C16 C18 8.1(14) . . . . ?
C14 C15 C16 C17 -179.2(8) . . . . ?
Cu1 O6 C17 O5 -1.3(13) 2_766 . . . ?
Cu1 O6 C17 C16 176.7(6) 2_766 . . . ?
Cu1 O5 C17 O6 1.1(13) . . . . ?
Cu1 O5 C17 C16 -176.9(6) . . . . ?
C15 C16 C17 O6 177.2(8) . . . . ?
C18 C16 C17 O6 -10.0(13) . . . . ?
C15 C16 C17 O5 -4.6(13) . . . . ?
C18 C16 C17 O5 168.2(9) . . . . ?
C15 C16 C18 C19 -1.8(15) . . . . ?
C17 C16 C18 C19 -174.8(10) . . . . ?
C16 C18 C19 C21 -5.8(17) . . . . ?
C16 C18 C19 C20 165.5(11) . . . . ?
Cu2 O7 C20 O8 8(2) . . . . ?
Cu2 O7 C20 C19 -174.3(11) . . . . ?
C18 C19 C20 O8 163.0(14) . . . . ?
C21 C19 C20 O8 -26(2) . . . . ?
C18 C19 C20 O7 -15(2) . . . . ?
C21 C19 C20 O7 156.5(14) . . . . ?
C18 C19 C21 C14 7.5(18) . . . . ?
C20 C19 C21 C14 -163.7(12) . . . . ?
C15 C14 C21 C19 -1.4(16) . . . . ?
C13 C14 C21 C19 170.6(10) . . . . ?
Cu2 O10 C22 O9 5.8(14) . . . . ?
Cu2 O10 C22 C23 -165.0(8) . . . . ?
O9 C22 C23 C24 161.0(11) . . . . ?
O10 C22 C23 C24 -28.3(17) . . . . ?
O9 C22 C23 C29 -16.5(17) . . . . ?
O10 C22 C23 C29 154.3(11) . . . . ?
C29 C23 C24 C25 -3.3(17) . . . . ?
C22 C23 C24 C25 179.4(10) . . . . ?
C23 C24 C25 C27 -3.2(16) . . . . ?
C23 C24 C25 C26 177.9(9) . . . . ?
Cu1 O12 C26 O11 -5.4(15) 2_666 . . . ?
Cu1 O12 C26 C25 178.6(5) 2_666 . . . ?
Cu1 O11 C26 O12 5.6(14) 1_455 . . . ?
Cu1 O11 C26 C25 -178.3(6) 1_455 . . . ?
C24 C25 C26 O12 172.8(10) . . . . ?
C27 C25 C26 O12 -6.1(13) . . . . ?
C24 C25 C26 O11 -3.6(14) . . . . ?
C27 C25 C26 O11 177.5(8) . . . . ?
C24 C25 C27 C28 4.8(14) . . . . ?
C26 C25 C27 C28 -176.2(8) . . . . ?
C25 C27 C28 C29 -0.1(15) . . . . ?
C25 C27 C28 C30 -179.1(9) . . . . ?
C27 C28 C29 C23 -6.2(18) . . . . ?
C30 C28 C29 C23 172.8(9) . . . . ?
C24 C23 C29 C28 8.0(18) . . . . ?
C22 C23 C29 C28 -174.6(10) . . . . ?
C34 N2 C30 C28 82.7(12) . . . . ?
C31 N2 C30 C28 -152.3(10) . . . . ?
C29 C28 C30 N2 66.2(14) . . . . ?
C27 C28 C30 N2 -114.7(10) . . . . ?
C30 N2 C31 C32 -48.3(12) . . . . ?
C34 N2 C31 C32 74.8(12) . . . . ?
C30 N2 C31 C33 76.7(12) . . . 2_565 ?
C34 N2 C31 C33 -160.2(10) . . . 2_565 ?
N2 C31 C32 C33 178.6(8) . . . . ?
C33 C31 C32 C33 54.9(11) 2_565 . . . ?
C31 C32 C33 C31 -56.4(12) . . . 2_565 ?
C30 N2 C34 C35 -169.4(9) . . . . ?
C31 N2 C34 C35 64.3(13) . . . . ?
N2 C34 C35 C39 40.9(16) . . . . ?
N2 C34 C35 C42 -141.9(9) . . . . ?
C42 C36 C37 C38 -4(2) . . . . ?
C41 C36 C37 C38 -179.4(15) . . . . ?
C36 C37 C38 C39 2(3) . . . . ?
C36 C37 C38 C81 -177.1(18) . . . . ?
C42 C35 C39 C38 -1(3) . . . . ?
C34 C35 C39 C38 176.3(17) . . . . ?
C37 C38 C39 C35 0(3) . . . . ?
C81 C38 C39 C35 179.6(16) . . . . ?
Cu3 O14 C41 O13 -0.7(14) 2 . . . ?
Cu3 O14 C41 C36 -179.2(6) 2 . . . ?
Cu3 O13 C41 O14 0.1(15) . . . . ?
Cu3 O13 C41 C36 178.6(6) . . . . ?
C37 C36 C41 O14 -10.1(15) . . . . ?
C42 C36 C41 O14 174.1(9) . . . . ?
C37 C36 C41 O13 171.4(11) . . . . ?
C42 C36 C41 O13 -4.5(14) . . . . ?
C37 C36 C42 C35 2.5(16) . . . . ?
C41 C36 C42 C35 178.1(8) . . . . ?
C39 C35 C42 C36 -0.1(15) . . . . ?
C34 C35 C42 C36 -177.6(9) . . . . ?
C39 C38 C81 O16 3(3) . . . . ?
C37 C38 C81 O16 -178(2) . . . . ?
C39 C38 C81 O15 178(2) . . . . ?
C37 C38 C81 O15 -3(3) . . . . ?
