#------------------------------------------------------------------------------
#$Date: 2019-07-17 02:53:38 +0300 (Wed, 17 Jul 2019) $
#$Revision: 217085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/38/7123864.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_7123864
loop_
_publ_author_name
'Lorzing, Gregory'
'Gosselin, Eric'
'Lindner, Brian S.'
'Bhattacharjee, Rameswar'
'Yap, Glenn'
'Caratzoulas, Stavros'
'Bloch, Eric D.'
_publ_section_title
;
 Design and Synthesis of Capped-Paddlewheel-Based Porous Coordination
 Cages
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05002G
_journal_year                    2019
_chemical_formula_moiety         'C332 H276 Cu24 N48 O68'
_chemical_formula_sum            'C332 H276 Cu24 N48 O68'
_chemical_formula_weight         7550.95
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-05-30 deposited with the CCDC.    2019-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.1697(13)
_cell_length_b                   31.1697(13)
_cell_length_c                   24.8716(12)
_cell_measurement_reflns_used    8106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.99
_cell_measurement_theta_min      2.84
_cell_volume                     24164.0(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63837
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        44.504
_diffrn_reflns_theta_max         44.504
_diffrn_reflns_theta_min         2.004
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_description       block
_exptl_crystal_F_000             7688
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     798
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1017
_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)+(0.1470P)²+179.1394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2753
_refine_ls_wR_factor_ref         0.3158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3324
_reflns_number_total             4910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05002g2.cif
_cod_data_source_block           eric201s_sq
_cod_original_cell_volume        24164(2)
_cod_database_code               7123864
_shelx_shelxl_version_number     2017/1
_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_min   0.765
_shelx_estimated_absorpt_t_max   0.812
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-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
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.41557(7) 0.65068(7) 0.19015(8) 0.0795(8) Uani 1 1 d . . .
Cu2 Cu 0.38162(8) 0.71185(7) 0.27640(9) 0.0828(8) Uani 1 1 d . . .
Cu3 Cu 0.53227(10) 0.79272(10) 0.500000 0.0781(10) Uani 1 2 d S T P
Cu4 Cu 0.62500(10) 0.76566(10) 0.500000 0.0766(10) Uani 1 2 d S T P
O1 O 0.4648(3) 0.6609(3) 0.2342(4) 0.080(3) Uani 1 1 d . . .
O2 O 0.4377(3) 0.6982(3) 0.3039(4) 0.084(3) Uani 1 1 d . . .
O3 O 0.5341(3) 0.7490(3) 0.4441(3) 0.076(3) Uani 1 1 d . . .
O4 O 0.6039(4) 0.7283(3) 0.4445(4) 0.090(3) Uani 1 1 d . . .
O5 O 0.3933(3) 0.6097(3) 0.2429(4) 0.077(3) Uani 1 1 d . . .
O6 O 0.3596(3) 0.6563(3) 0.2981(4) 0.076(3) Uani 1 1 d . . .
O7 O 0.4502(4) 0.6018(4) 0.1436(4) 0.098(3) Uani 1 1 d . . .
O8 O 0.3622(3) 0.7406(4) 0.3544(4) 0.096(3) Uani 1 1 d . . .
O9 O 0.4625(5) 0.7855(6) 0.500000 0.103(5) Uani 1 2 d S T P
C1 C 0.4671(5) 0.6782(5) 0.2795(6) 0.069(4) Uani 1 1 d . . .
C2 C 0.5096(5) 0.6761(5) 0.3085(6) 0.071(4) Uani 1 1 d . . .
C3 C 0.5167(5) 0.6987(5) 0.3545(6) 0.069(4) Uani 1 1 d . . .
H3 H 0.493709 0.714125 0.370566 0.082 Uiso 1 1 calc R U .
C4 C 0.5571(5) 0.6997(5) 0.3784(5) 0.070(4) Uani 1 1 d . . .
C5 C 0.5896(5) 0.6766(4) 0.3559(6) 0.063(4) Uani 1 1 d . . .
H5A H 0.617264 0.677020 0.371853 0.076 Uiso 1 1 calc R U .
C6 C 0.5650(6) 0.7285(5) 0.4257(6) 0.076(4) Uani 1 1 d . . .
C7 C 0.3684(5) 0.6196(6) 0.2803(6) 0.074(4) Uani 1 1 d . . .
C8 C 0.3478(4) 0.5825(5) 0.3088(6) 0.065(4) Uani 1 1 d . . .
C9 C 0.3477(4) 0.5426(5) 0.2866(5) 0.065(4) Uani 1 1 d . . .
H9 H 0.364423 0.537301 0.255353 0.078 Uiso 1 1 calc R U .
N1 N 0.3639(2) 0.6463(2) 0.1434(2) 0.102(3) Uani 1 1 d G U .
N2 N 0.4259(2) 0.7015(2) 0.1436(3) 0.116(3) Uani 1 1 d G U .
C10 C 0.3332(3) 0.6165(2) 0.1480(3) 0.105(3) Uani 1 1 d G U .
H10 H 0.337173 0.593575 0.172697 0.127 Uiso 1 1 d G U .
C11 C 0.2961(2) 0.6180(3) 0.1179(3) 0.110(3) Uani 1 1 d G U .
H11 H 0.274666 0.596491 0.121867 0.131 Uiso 1 1 d G U .
C12 C 0.2906(2) 0.6513(3) 0.0817(3) 0.111(3) Uani 1 1 d G U .
H12 H 0.265431 0.652815 0.060165 0.133 Uiso 1 1 d G U .
C13 C 0.3220(2) 0.6824(3) 0.0772(3) 0.110(3) Uani 1 1 d G U .
H13 H 0.318637 0.705640 0.052842 0.132 Uiso 1 1 d G U .
C14 C 0.3585(2) 0.6791(2) 0.10869(19) 0.109(3) Uani 1 1 d G U .
C15 C 0.3941(2) 0.7102(2) 0.1081(2) 0.116(3) Uani 1 1 d G U .
C16 C 0.3963(3) 0.7457(2) 0.0748(3) 0.125(3) Uani 1 1 d G U .
H16 H 0.373503 0.751985 0.050659 0.150 Uiso 1 1 d G U .
C17 C 0.4319(3) 0.7721(3) 0.0773(4) 0.131(3) Uani 1 1 d G U .
H17 H 0.434032 0.796430 0.054507 0.157 Uiso 1 1 d G U .
C18 C 0.4646(3) 0.7626(3) 0.1132(4) 0.130(3) Uani 1 1 d G U .
H18 H 0.489499 0.780130 0.115087 0.156 Uiso 1 1 d G U .
C19 C 0.4602(2) 0.7272(3) 0.1462(3) 0.122(3) Uani 1 1 d G U .
H19 H 0.482159 0.720936 0.171469 0.147 Uiso 1 1 d G U .
N3 N 0.3304(3) 0.7246(2) 0.2320(3) 0.130(3) Uani 1 1 d G U .
N4 N 0.3994(3) 0.7689(3) 0.2484(3) 0.141(3) Uani 1 1 d G U .
C20 C 0.2957(3) 0.6995(3) 0.2277(4) 0.132(3) Uani 1 1 d G U .
H20 H 0.295370 0.672787 0.246113 0.158 Uiso 1 1 d G U .
C21 C 0.2606(3) 0.7113(3) 0.1975(4) 0.137(3) Uani 1 1 d G U .
H21 H 0.236204 0.693022 0.195200 0.164 Uiso 1 1 d G U .
C22 C 0.2614(3) 0.7502(3) 0.1706(4) 0.140(3) Uani 1 1 d G U .
H22 H 0.237643 0.758838 0.149186 0.168 Uiso 1 1 d G U .
C23 C 0.2970(3) 0.7764(3) 0.1753(3) 0.141(3) Uani 1 1 d G U .
H23 H 0.297938 0.803293 0.157403 0.169 Uiso 1 1 d G U .
C24 C 0.3312(3) 0.7627(2) 0.2064(2) 0.137(3) Uani 1 1 d G U .
C25 C 0.3708(3) 0.7876(2) 0.2150(2) 0.143(3) Uani 1 1 d G U .
C26 C 0.3793(3) 0.8271(2) 0.1918(4) 0.153(3) Uani 1 1 d G U .
H26 H 0.358756 0.840408 0.169021 0.184 Uiso 1 1 d G U .
C27 C 0.4182(4) 0.8469(3) 0.2021(4) 0.157(4) Uani 1 1 d G U .
H27 H 0.424637 0.873870 0.186217 0.188 Uiso 1 1 d G U .
C28 C 0.4475(3) 0.8272(3) 0.2358(4) 0.154(4) Uani 1 1 d G U .
H28 H 0.474548 0.840151 0.242974 0.185 Uiso 1 1 d G U .
C29 C 0.4368(3) 0.7882(3) 0.2587(4) 0.147(3) Uani 1 1 d G U .
H29 H 0.456554 0.774863 0.282521 0.177 Uiso 1 1 d G U .
N5 N 0.5353(3) 0.8391(3) 0.5527(4) 0.107(3) Uani 1 1 d G U .
C30 C 0.5331(4) 0.8362(3) 0.6063(5) 0.112(3) Uani 1 1 d G U .
H30 H 0.528366 0.808833 0.622230 0.135 Uiso 1 1 d G U .
C31 C 0.5375(4) 0.8715(4) 0.6392(3) 0.118(3) Uani 1 1 d G U .
H31 H 0.535948 0.868661 0.677192 0.142 Uiso 1 1 d G U .
C32 C 0.5442(4) 0.9113(3) 0.6158(5) 0.121(3) Uani 1 1 d G U .
H32 H 0.546958 0.936204 0.637589 0.145 Uiso 1 1 d G U .
C33 C 0.5469(4) 0.9145(3) 0.5604(5) 0.119(3) Uani 1 1 d G U .
H33 H 0.551745 0.941431 0.543760 0.143 Uiso 1 1 d G U .
C34 C 0.5423(4) 0.8777(4) 0.5297(3) 0.112(3) Uani 1 1 d G U .
N6 N 0.6426(3) 0.8111(3) 0.5518(4) 0.097(3) Uani 1 1 d G U .
C35 C 0.6417(3) 0.8080(3) 0.6055(4) 0.101(3) Uani 1 1 d G U .
H35 H 0.632488 0.781915 0.621488 0.121 Uiso 1 1 d G U .
C36 C 0.6538(4) 0.8416(4) 0.6383(3) 0.107(3) Uani 1 1 d G U .
H36 H 0.653026 0.838682 0.676348 0.128 Uiso 1 1 d G U .
C37 C 0.6670(4) 0.8797(3) 0.6148(4) 0.110(3) Uani 1 1 d G U .
H37 H 0.675130 0.903391 0.636591 0.132 Uiso 1 1 d G U .
C38 C 0.6683(4) 0.8829(3) 0.5594(5) 0.107(3) Uani 1 1 d G U .
H38 H 0.677587 0.908625 0.542624 0.129 Uiso 1 1 d G U .
C39 C 0.6559(3) 0.8479(4) 0.5287(3) 0.101(3) Uani 1 1 d G U .
C40 C 0.4930(6) 0.5976(8) 0.1350(9) 0.151(9) Uani 1 1 d . . .
H40A H 0.497856 0.582886 0.100701 0.227 Uiso 1 1 calc R U .
H40B H 0.505749 0.580746 0.164223 0.227 Uiso 1 1 calc R U .
H40C H 0.506349 0.626032 0.133914 0.227 Uiso 1 1 calc R U .
C41 C 0.3555(8) 0.7141(7) 0.3988(7) 0.138(8) Uani 1 1 d . . .
H41A H 0.346194 0.731405 0.429485 0.206 Uiso 1 1 calc R U .
H41B H 0.382296 0.699262 0.407798 0.206 Uiso 1 1 calc R U .
H41C H 0.333333 0.692837 0.390189 0.206 Uiso 1 1 calc R U .
C42 C 0.4432(9) 0.7462(10) 0.500000 0.115(8) Uani 1 2 d S T P
H42A H 0.415280 0.748267 0.517880 0.138 Uiso 0.5 1 calc R U P
H42B H 0.461355 0.725643 0.519261 0.138 Uiso 0.5 1 calc R U P
H42C H 0.439174 0.736534 0.462860 0.138 Uiso 0.5 1 calc R U P
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'
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'
O O 0.0492 0.0322 '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 O5 90.6(4) . .
O1 Cu1 N2 94.1(4) . .
O5 Cu1 N2 165.3(4) . .
O1 Cu1 N1 174.3(4) . .
O5 Cu1 N1 93.5(3) . .
N2 Cu1 N1 81.0(2) . .
O1 Cu1 O7 91.4(4) . .
O5 Cu1 O7 94.3(4) . .
N2 Cu1 O7 99.6(4) . .
N1 Cu1 O7 92.4(4) . .
O1 Cu1 Cu2 76.8(3) . .
O5 Cu1 Cu2 79.3(3) . .
N2 Cu1 Cu2 88.1(2) . .
N1 Cu1 Cu2 99.9(2) . .
O7 Cu1 Cu2 166.4(3) . .
O2 Cu2 O6 91.5(4) . .
O2 Cu2 N3 166.9(4) . .
O6 Cu2 N3 92.8(4) . .
O2 Cu2 N4 93.9(4) . .
O6 Cu2 N4 174.0(4) . .
N3 Cu2 N4 81.3(2) . .
O2 Cu2 O8 91.5(4) . .
O6 Cu2 O8 91.2(4) . .
N3 Cu2 O8 100.8(3) . .
N4 Cu2 O8 91.2(4) . .
O2 Cu2 Cu1 78.3(3) . .
O6 Cu2 Cu1 76.2(3) . .
N3 Cu2 Cu1 90.7(2) . .
N4 Cu2 Cu1 102.4(2) . .
O8 Cu2 Cu1 163.4(3) . .
O3 Cu3 O3 91.1(6) 10_556 .
O3 Cu3 N5 92.2(5) 10_556 .
O3 Cu3 N5 174.4(5) . .
O3 Cu3 N5 174.4(5) 10_556 10_556
O3 Cu3 N5 92.2(5) . 10_556
N5 Cu3 N5 84.2(8) . 10_556
O3 Cu3 O9 87.5(5) 10_556 .
O3 Cu3 O9 87.5(5) . .
N5 Cu3 O9 97.1(5) . .
N5 Cu3 O9 97.1(5) 10_556 .
O3 Cu3 Cu4 77.1(3) 10_556 .
O3 Cu3 Cu4 77.1(3) . .
N5 Cu3 Cu4 99.3(3) . .
N5 Cu3 Cu4 99.3(3) 10_556 .
O9 Cu3 Cu4 157.9(5) . .
O4 Cu4 O4 91.8(6) . 10_556
O4 Cu4 N6 93.5(5) . 10_556
O4 Cu4 N6 171.7(5) 10_556 10_556
O4 Cu4 N6 171.7(5) . .
O4 Cu4 N6 93.5(5) 10_556 .
N6 Cu4 N6 80.6(7) 10_556 .
O4 Cu4 Cu3 80.8(4) . .
O4 Cu4 Cu3 80.8(4) 10_556 .
N6 Cu4 Cu3 93.7(3) 10_556 .
N6 Cu4 Cu3 93.7(3) . .
C1 O1 Cu1 129.3(10) . .
C1 O2 Cu2 126.7(10) . .
C6 O3 Cu3 130.1(11) . .
C6 O4 Cu4 125.1(11) . .
C7 O5 Cu1 123.9(10) . .
C7 O6 Cu2 129.7(10) . .
C40 O7 Cu1 129.2(12) . .
C41 O8 Cu2 119.5(11) . .
C42 O9 Cu3 122.0(17) . .
O1 C1 O2 127.2(15) . .
O1 C1 C2 117.5(14) . .
O2 C1 C2 115.4(14) . .
C3 C2 C9 119.3(14) . 4_565
C3 C2 C1 121.5(15) . .
C9 C2 C1 119.2(14) 4_565 .
C2 C3 C4 121.1(14) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 119.0(14) . .
C5 C4 C6 121.1(15) . .
C3 C4 C6 119.7(14) . .
C4 C5 C8 120.6(14) . 4_565
C4 C5 H5A 119.7 . .
C8 C5 H5A 119.7 4_565 .
O3 C6 O4 126.4(15) . .
O3 C6 C4 117.9(16) . .
O4 C6 C4 115.6(15) . .
O5 C7 O6 128.4(15) . .
O5 C7 C8 115.3(15) . .
O6 C7 C8 116.3(14) . .
C9 C8 C5 118.5(14) . 3_655
C9 C8 C7 120.9(14) . .
C5 C8 C7 120.0(14) 3_655 .
C8 C9 C2 121.4(14) . 3_655
C8 C9 H9 119.3 . .
C2 C9 H9 119.3 3_655 .
C10 N1 C14 119.5 . .
C10 N1 Cu1 125.1(2) . .
C14 N1 Cu1 115.0(2) . .
C19 N2 C15 119.8 . .
C19 N2 Cu1 125.3(2) . .
C15 N2 Cu1 114.9(2) . .
N1 C10 C11 122.0 . .
N1 C10 H10 119.0 . .
C11 C10 H10 119.1 . .
C10 C11 C12 118.8 . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C13 C12 C11 119.4 . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 119.0 . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
N1 C14 C13 121.4 . .
N1 C14 C15 114.2 . .
C13 C14 C15 124.4 . .
N2 C15 C16 120.9 . .
N2 C15 C14 114.5 . .
C16 C15 C14 124.6 . .
C17 C16 C15 119.2 . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C16 C17 C18 119.5 . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.3 . .
C19 C18 C17 118.6 . .
C19 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
N2 C19 C18 121.9 . .
N2 C19 H19 119.1 . .
C18 C19 H19 119.0 . .
C20 N3 C24 119.5 . .
C20 N3 Cu2 125.2(3) . .
C24 N3 Cu2 115.2(3) . .
C29 N4 C25 119.8 . .
C29 N4 Cu2 125.4(3) . .
C25 N4 Cu2 114.7(3) . .
N3 C20 C21 122.0 . .
N3 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C20 C21 C22 118.8 . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C23 C22 C21 119.4 . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C22 C23 C24 119.0 . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
N3 C24 C23 121.4 . .
N3 C24 C25 114.2 . .
C23 C24 C25 124.4 . .
N4 C25 C26 120.9 . .
N4 C25 C24 114.5 . .
C26 C25 C24 124.6 . .
C27 C26 C25 119.2 . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C26 C27 C28 119.5 . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.3 . .
C29 C28 C27 118.6 . .
C29 C28 H28 120.7 . .
C27 C28 H28 120.7 . .
N4 C29 C28 121.9 . .
N4 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
C30 N5 C34 119.5 . .
C30 N5 Cu3 127.9(7) . .
C34 N5 Cu3 112.5(7) . .
N5 C30 C31 122.0 . .
N5 C30 H30 119.0 . .
C31 C30 H30 119.0 . .
C30 C31 C32 118.8 . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
C33 C32 C31 119.4 . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C32 C33 C34 119.0 . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
N5 C34 C33 121.4 . .
N5 C34 C34 115.1 . 10_556
C33 C34 C34 123.5 . 10_556
C35 N6 C39 119.5 . .
C35 N6 Cu4 126.0(6) . .
C39 N6 Cu4 114.4(6) . .
N6 C35 C36 122.0 . .
N6 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C35 C36 C37 118.8 . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
C38 C37 C36 119.4 . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
C37 C38 C39 119.0 . .
C37 C38 H38 120.5 . .
C39 C38 H38 120.5 . .
N6 C39 C38 121.3 . .
N6 C39 C39 115.2 . 10_556
C38 C39 C39 123.4 . 10_556
O7 C40 H40A 109.5 . .
O7 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O7 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O8 C41 H41A 109.5 . .
O8 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O8 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O9 C42 H42A 109.5 . .
O9 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O9 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O9 C42 H42A 109(3) . 10_556
H42A C42 H42A 54.0 . 10_556
H42B C42 H42A 141.0 . 10_556
H42C C42 H42A 58.5 . 10_556
O9 C42 H42B 109(3) . 10_556
H42A C42 H42B 141.0 . 10_556
H42B C42 H42B 58.5 . 10_556
H42C C42 H42B 54.0 . 10_556
H42A C42 H42B 109.5 10_556 10_556
O9 C42 H42C 109.47(15) . 10_556
H42A C42 H42C 58.5 . 10_556
H42B C42 H42C 54.0 . 10_556
H42C C42 H42C 141.0 . 10_556
H42A C42 H42C 109.5 10_556 10_556
H42B C42 H42C 109.5 10_556 10_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.914(10) .
Cu1 O5 1.959(10) .
Cu1 N2 1.989(7) .
Cu1 N1 1.992(7) .
Cu1 O7 2.197(11) .
Cu1 Cu2 3.059(3) .
Cu2 O2 1.924(11) .
Cu2 O6 1.940(10) .
Cu2 N3 1.981(8) .
Cu2 N4 1.987(9) .
Cu2 O8 2.221(11) .
Cu3 O3 1.948(10) 10_556
Cu3 O3 1.949(10) .
Cu3 N5 1.955(8) .
Cu3 N5 1.955(8) 10_556
Cu3 O9 2.185(16) .
Cu3 Cu4 3.011(4) .
Cu4 O4 1.922(10) .
Cu4 O4 1.922(10) 10_556
Cu4 N6 1.992(8) 10_556
Cu4 N6 1.993(8) .
O1 C1 1.250(16) .
O2 C1 1.263(16) .
O3 C6 1.244(17) .
O4 C6 1.298(18) .
O5 C7 1.251(17) .
O6 C7 1.256(17) .
O7 C40 1.359(19) .
O8 C41 1.40(2) .
O9 C42 1.36(3) .
C1 C2 1.51(2) .
C2 C3 1.361(19) .
C2 C9 1.381(19) 4_565
C3 C4 1.394(19) .
C3 H3 0.9500 .
C4 C5 1.361(18) .
C4 C6 1.50(2) .
C5 C8 1.414(18) 4_565
C5 H5A 0.9500 .
C7 C8 1.50(2) .
C8 C9 1.361(18) .
C9 H9 0.9500 .
N1 C10 1.3394 .
N1 C14 1.3478 .
N2 C19 1.3378 .
N2 C15 1.3522 .
C10 C11 1.3788 .
C10 H10 0.9502 .
C11 C12 1.3861 .
C11 H11 0.9506 .
C12 C13 1.3827 .
C12 H12 0.9502 .
C13 C14 1.3852 .
C13 H13 0.9498 .
C14 C15 1.4725 .
C15 C16 1.3854 .
C16 C17 1.3833 .
C16 H16 0.9502 .
C17 C18 1.3852 .
C17 H17 0.9498 .
C18 C19 1.3824 .
C18 H18 0.9505 .
C19 H19 0.9504 .
N3 C20 1.3394 .
N3 C24 1.3478 .
N4 C29 1.3378 .
N4 C25 1.3521 .
C20 C21 1.3788 .
C20 H20 0.9503 .
C21 C22 1.3862 .
C21 H21 0.9505 .
C22 C23 1.3827 .
C22 H22 0.9501 .
C23 C24 1.3852 .
C23 H23 0.9499 .
C24 C25 1.4725 .
C25 C26 1.3854 .
C26 C27 1.3834 .
C26 H26 0.9501 .
C27 C28 1.3852 .
C27 H27 0.9498 .
C28 C29 1.3824 .
C28 H28 0.9506 .
C29 H29 0.9504 .
N5 C30 1.3394 .
N5 C34 1.3478 .
C30 C31 1.3787 .
C30 H30 0.9503 .
C31 C32 1.3862 .
C31 H31 0.9506 .
C32 C33 1.3826 .
C32 H32 0.9502 .
C33 C34 1.3851 .
C33 H33 0.9500 .
C34 C34 1.478(17) 10_556
N6 C35 1.3393 .
N6 C39 1.3479 .
C35 C36 1.3788 .
C35 H35 0.9503 .
C36 C37 1.3861 .
C36 H36 0.9506 .
C37 C38 1.3826 .
C37 H37 0.9502 .
C38 C39 1.3852 .
C38 H38 0.9499 .
C39 C39 1.429(15) 10_556
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C42 H42A 0.98(12) 10_556
C42 H42B 0.98(13) 10_556
C42 H42C 0.980(6) 10_556
