#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:45:25 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262568 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242101.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_7242101
loop_
_publ_author_name
'Liu, Guocheng'
'Zhao, Jing'
'Liang, Shuang'
'Li, Yan'
'Chang, Zhihan'
'Wang, Xiuli'
'Chen, Baokuan'
_publ_section_title
;
 Ten polytorsional-amide-induced helical-based coordination polymers with
 difunctional electrochemical activities
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1263
_journal_page_last               1271
_journal_paper_doi               10.1039/D0CE01754J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C40 H36 Cu N4 O9'
_chemical_formula_sum            'C40 H36 Cu N4 O9'
_chemical_formula_weight         780.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.665(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0605(6)
_cell_length_b                   14.3095(9)
_cell_length_c                   15.1659(10)
_cell_measurement_reflns_used    1462
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.4076
_cell_measurement_theta_min      2.3235
_cell_volume                     1902.2(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10949
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.030
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_min         1.388
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
; 
 Flack x determined using 1122 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.019(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0612
_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)+(0.0845P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    0.760
_reflns_Friedel_fraction_max     0.759
_reflns_number_gt                3568
_reflns_number_total             5928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01754j2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7242094--7242103.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7242101
_shelx_shelxl_version_number     2014/7
_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   0.911
_shelx_estimated_absorpt_t_max   0.933
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.18637(11) 0.88819(11) 0.85622(7) 0.0613(4) Uani 1 1 d . . . . .
O1W O 0.0042(9) 0.7583(6) 0.8076(6) 0.101(3) Uani 1 1 d . . . . .
H1A H -0.0230 0.7879 0.7524 0.121 Uiso 1 1 d R U . . .
H1B H 0.0610 0.7079 0.7998 0.121 Uiso 1 1 d R U . . .
O1 O 0.4569(13) 0.7787(8) 0.4696(6) 0.119(4) Uani 1 1 d . . . . .
O2 O 0.8645(7) 1.0849(5) 0.2246(4) 0.0662(19) Uani 1 1 d . . . . .
O3 O 0.1256(9) 0.9741(6) 0.7541(5) 0.081(2) Uani 1 1 d . . . . .
O4 O -0.0213(11) 0.8762(9) 0.6616(6) 0.112(3) Uani 1 1 d . . . . .
O5 O -0.224(2) 1.0417(12) 0.6261(11) 0.217(8) Uani 1 1 d . . . . .
O6 O 0.2710(8) 0.8083(5) 0.9594(4) 0.0578(17) Uani 1 1 d . . . . .
O7 O 0.4190(10) 0.9278(6) 1.0060(6) 0.077(2) Uani 1 1 d . . . . .
O8 O 0.6279(13) 0.7442(9) 0.9973(10) 0.144(4) Uani 1 1 d . . . . .
N1 N 0.3453(9) 0.8432(7) 0.7938(5) 0.064(2) Uani 1 1 d . . . . .
N2 N 0.6726(12) 0.8229(7) 0.5689(7) 0.078(3) Uani 1 1 d . . . . .
H2 H 0.7474 0.8618 0.5806 0.094 Uiso 1 1 calc R U . . .
N3 N 0.6718(9) 1.0220(6) 0.1179(6) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.5986 0.9820 0.1069 0.069 Uiso 1 1 calc R U . . .
N4 N 1.0337(9) 0.9478(6) -0.0826(5) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.3140(15) 0.7726(9) 0.7376(10) 0.091(4) Uani 1 1 d . . . . .
H1 H 0.2229 0.7403 0.7314 0.110 Uiso 1 1 calc R U . . .
C2 C 0.4159(17) 0.7445(8) 0.6862(10) 0.093(4) Uani 1 1 d . . . . .
H2A H 0.3900 0.6941 0.6465 0.112 Uiso 1 1 calc R U . . .
C3 C 0.5490(15) 0.7883(9) 0.6929(8) 0.073(3) Uani 1 1 d . . . . .
C4 C 0.5788(15) 0.8584(14) 0.7516(11) 0.133(8) Uani 1 1 d . . . . .
H4 H 0.6698 0.8911 0.7591 0.159 Uiso 1 1 calc R U . . .
C5 C 0.4778(13) 0.8846(16) 0.8025(9) 0.123(5) Uani 1 1 d . . . . .
H5 H 0.5050 0.9331 0.8443 0.148 Uiso 1 1 calc R U . . .
C6 C 0.6590(18) 0.7557(11) 0.6397(11) 0.107(5) Uani 1 1 d . . . . .
H6A H 0.7587 0.7464 0.6812 0.128 Uiso 1 1 calc R U . . .
H6B H 0.6248 0.6961 0.6114 0.128 Uiso 1 1 calc R U . . .
C7 C 0.5751(16) 0.8261(11) 0.4884(9) 0.086(4) Uani 1 1 d . . . . .
C8 C 0.6131(10) 0.8882(11) 0.4178(6) 0.070(3) Uani 1 1 d . . . . .
C9 C 0.4989(11) 0.9399(8) 0.3537(7) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.3471(13) 0.9423(10) 0.3633(8) 0.083(4) Uani 1 1 d . U . . .
H10 H 0.3201 0.9106 0.4104 0.099 Uiso 1 1 calc R U . . .
C11 C 0.2422(14) 0.9926(11) 0.3010(11) 0.104(5) Uani 1 1 d . U . . .
H11 H 0.1422 0.9944 0.3063 0.125 Uiso 1 1 calc R U . . .
C12 C 0.2780(13) 1.0414(10) 0.2296(10) 0.094(4) Uani 1 1 d . . . . .
H12 H 0.2031 1.0744 0.1881 0.113 Uiso 1 1 calc R U . . .
C13 C 0.4245(11) 1.0401(9) 0.2215(8) 0.072(3) Uani 1 1 d . . . . .
H13 H 0.4497 1.0734 0.1747 0.086 Uiso 1 1 calc R U . . .
C14 C 0.5380(10) 0.9890(7) 0.2830(7) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.6951(10) 0.9859(7) 0.2775(6) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.8026(11) 0.9414(9) 0.3433(7) 0.071(3) Uani 1 1 d . . . . .
H16 H 0.9043 0.9431 0.3411 0.085 Uiso 1 1 calc R U . . .
C17 C 0.7626(10) 0.8937(11) 0.4134(6) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.8382 0.8649 0.4582 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7494(10) 1.0357(7) 0.2039(7) 0.048(2) Uani 1 1 d . . . . .
C19 C 0.7045(11) 1.0709(7) 0.0428(6) 0.055(3) Uani 1 1 d . . . . .
H19A H 0.7394 1.1332 0.0630 0.066 Uiso 1 1 calc R U . . .
H19B H 0.6102 1.0774 -0.0044 0.066 Uiso 1 1 calc R U . . .
C20 C 0.8216(10) 1.0262(7) 0.0013(6) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.8488(15) 1.0643(9) -0.0745(8) 0.097(5) Uani 1 1 d . . . . .
H21 H 0.7961 1.1175 -0.1001 0.117 Uiso 1 1 calc R U . . .
C22 C 0.9549(15) 1.0240(10) -0.1139(8) 0.093(4) Uani 1 1 d . . . . .
H22 H 0.9720 1.0521 -0.1657 0.111 Uiso 1 1 calc R U . . .
C23 C 1.0040(14) 0.9102(9) -0.0105(8) 0.091(5) Uani 1 1 d . . . . .
H23 H 1.0547 0.8557 0.0133 0.109 Uiso 1 1 calc R U . . .
C24 C 0.8972(14) 0.9497(10) 0.0324(8) 0.096(4) Uani 1 1 d . . . . .
H24 H 0.8800 0.9209 0.0838 0.115 Uiso 1 1 calc R U . . .
C25 C 0.0385(15) 0.9542(11) 0.6786(9) 0.080(4) Uani 1 1 d . . . . .
C26 C 0.0200(15) 1.0282(9) 0.6090(8) 0.077(3) Uani 1 1 d . . . . .
C27 C -0.105(3) 1.0779(17) 0.5880(13) 0.180(10) Uani 1 1 d . . . . .
C28 C -0.133(3) 1.1500(17) 0.5195(16) 0.190(11) Uani 1 1 d . . . . .
H28 H -0.2234 1.1837 0.5055 0.228 Uiso 1 1 calc R U . . .
C29 C -0.023(4) 1.1665(19) 0.4770(14) 0.175(12) Uani 1 1 d . . . . .
H29 H -0.0337 1.2151 0.4352 0.209 Uiso 1 1 calc R U . . .
C30 C 0.096(3) 1.1153(18) 0.4939(14) 0.145(8) Uani 1 1 d . . . . .
H30 H 0.1692 1.1278 0.4623 0.174 Uiso 1 1 calc R U . . .
C31 C 0.125(2) 1.0390(13) 0.5590(11) 0.123(5) Uani 1 1 d . . . . .
H31 H 0.2092 1.0001 0.5662 0.147 Uiso 1 1 calc R U . . .
C32 C -0.390(3) 1.0673(18) 0.5898(19) 0.243(15) Uani 1 1 d . . . . .
H32A H -0.3991 1.1313 0.5865 0.291 Uiso 1 1 calc R U . . .
H32B H -0.4450 1.0442 0.6280 0.291 Uiso 1 1 calc R U . . .
H32C H -0.4257 1.0422 0.5325 0.291 Uiso 1 1 calc R U . . .
C33 C 0.3837(13) 0.8459(9) 1.0146(7) 0.053(3) Uani 1 1 d . . . . .
C34 C 0.4688(13) 0.7868(8) 1.0891(7) 0.068(3) Uani 1 1 d . . . . .
C35 C 0.5965(17) 0.7371(12) 1.0814(11) 0.101(5) Uani 1 1 d . . . . .
C36 C 0.669(2) 0.6787(14) 1.1471(14) 0.146(7) Uani 1 1 d . . . . .
H36 H 0.7489 0.6415 1.1396 0.175 Uiso 1 1 calc R U . . .
C37 C 0.620(3) 0.6754(16) 1.2264(14) 0.153(9) Uani 1 1 d . . . . .
H37 H 0.6722 0.6359 1.2726 0.183 Uiso 1 1 calc R U . . .
C38 C 0.505(3) 0.7244(15) 1.2413(13) 0.134(7) Uani 1 1 d . . . . .
H38 H 0.4803 0.7230 1.2970 0.161 Uiso 1 1 calc R U . . .
C39 C 0.424(2) 0.7781(10) 1.1688(9) 0.108(5) Uani 1 1 d . . . . .
H39 H 0.3368 0.8091 1.1745 0.130 Uiso 1 1 calc R U . . .
C40 C 0.7559(19) 0.6912(15) 0.9855(17) 0.190(10) Uani 1 1 d . . . . .
H40A H 0.8294 0.6874 1.0402 0.228 Uiso 1 1 d R U . . .
H40B H 0.7985 0.7202 0.9434 0.228 Uiso 1 1 d R U . . .
H40C H 0.7266 0.6317 0.9656 0.228 Uiso 1 1 d R U . . .
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'
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'
Cu Cu 0.3201 1.2651 '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
O6 Cu1 O3 173.2(3) . . ?
O6 Cu1 N1 90.4(3) . . ?
O3 Cu1 N1 85.4(3) . . ?
O6 Cu1 N4 93.1(3) . 1_456 ?
O3 Cu1 N4 90.6(3) . 1_456 ?
N1 Cu1 N4 173.8(4) . 1_456 ?
O6 Cu1 O1W 84.0(3) . . ?
O3 Cu1 O1W 101.8(3) . . ?
N1 Cu1 O1W 97.0(3) . . ?
N4 Cu1 O1W 88.4(3) 1_456 . ?
Cu1 O1W H1A 85.9 . . ?
Cu1 O1W H1B 106.1 . . ?
H1A O1W H1B 106.2 . . ?
C25 O3 Cu1 124.9(10) . . ?
C27 O5 C32 122.9(17) . . ?
C33 O6 Cu1 111.9(7) . . ?
C35 O8 C40 116.0(16) . . ?
C1 N1 C5 117.2(11) . . ?
C1 N1 Cu1 119.3(8) . . ?
C5 N1 Cu1 123.4(9) . . ?
C7 N2 C6 122.7(12) . . ?
C7 N2 H2 118.6 . . ?
C6 N2 H2 118.6 . . ?
C18 N3 C19 123.1(8) . . ?
C18 N3 H3 118.5 . . ?
C19 N3 H3 118.5 . . ?
C23 N4 C22 115.7(9) . . ?
C23 N4 Cu1 121.1(8) . 1_654 ?
C22 N4 Cu1 123.2(7) . 1_654 ?
N1 C1 C2 121.1(12) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 121.8(12) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C4 C3 C2 115.6(10) . . ?
C4 C3 C6 123.1(13) . . ?
C2 C3 C6 121.3(13) . . ?
C3 C4 C5 121.9(13) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 122.4(14) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C3 112.2(11) . . ?
N2 C6 H6A 109.2 . . ?
C3 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C3 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 122.2(12) . . ?
O1 C7 C8 120.2(12) . . ?
N2 C7 C8 117.5(12) . . ?
C17 C8 C9 119.1(10) . . ?
C17 C8 C7 118.5(11) . . ?
C9 C8 C7 122.3(9) . . ?
C14 C9 C10 120.4(11) . . ?
C14 C9 C8 120.0(8) . . ?
C10 C9 C8 119.6(10) . . ?
C11 C10 C9 117.7(11) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C10 C11 C12 123.0(11) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 119.1(13) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.8(12) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 119.0(9) . . ?
C9 C14 C15 118.2(9) . . ?
C13 C14 C15 122.8(9) . . ?
C16 C15 C14 120.2(9) . . ?
C16 C15 C18 117.1(8) . . ?
C14 C15 C18 122.6(9) . . ?
C15 C16 C17 120.9(9) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C8 C17 C16 121.2(10) . . ?
C8 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O2 C18 N3 122.4(8) . . ?
O2 C18 C15 119.7(9) . . ?
N3 C18 C15 117.8(8) . . ?
N3 C19 C20 115.8(8) . . ?
N3 C19 H19A 108.3 . . ?
C20 C19 H19A 108.3 . . ?
N3 C19 H19B 108.3 . . ?
C20 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C24 C20 C21 116.8(10) . . ?
C24 C20 C19 124.2(9) . . ?
C21 C20 C19 118.9(9) . . ?
C20 C21 C22 119.8(11) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
N4 C22 C21 124.1(10) . . ?
N4 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N4 C23 C24 122.0(11) . . ?
N4 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C20 C24 C23 121.6(10) . . ?
C20 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
O4 C25 O3 122.5(13) . . ?
O4 C25 C26 122.2(12) . . ?
O3 C25 C26 115.2(13) . . ?
C27 C26 C31 118.9(14) . . ?
C27 C26 C25 120.1(12) . . ?
C31 C26 C25 120.7(13) . . ?
C26 C27 C28 123.4(18) . . ?
C26 C27 O5 113.4(15) . . ?
C28 C27 O5 122(2) . . ?
C29 C28 C27 117(2) . . ?
C29 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C30 C29 C28 120(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 125(2) . . ?
C29 C30 H30 117.7 . . ?
C31 C30 H30 117.7 . . ?
C26 C31 C30 115.6(17) . . ?
C26 C31 H31 122.2 . . ?
C30 C31 H31 122.2 . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 O6 121.5(11) . . ?
O7 C33 C34 122.1(11) . . ?
O6 C33 C34 116.4(11) . . ?
C39 C34 C35 117.7(13) . . ?
C39 C34 C33 121.1(12) . . ?
C35 C34 C33 121.2(11) . . ?
C36 C35 O8 123.9(18) . . ?
C36 C35 C34 121.2(17) . . ?
O8 C35 C34 114.3(13) . . ?
C35 C36 C37 118(2) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
C38 C37 C36 125(2) . . ?
C38 C37 H37 117.7 . . ?
C36 C37 H37 117.7 . . ?
C37 C38 C39 116(2) . . ?
C37 C38 H38 121.9 . . ?
C39 C38 H38 121.9 . . ?
C34 C39 C38 122.0(18) . . ?
C34 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
O8 C40 H40A 109.9 . . ?
O8 C40 H40B 109.9 . . ?
H40A C40 H40B 108.4 . . ?
O8 C40 H40C 110.8 . . ?
H40A C40 H40C 108.8 . . ?
H40B C40 H40C 109.0 . . ?
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 O6 1.932(7) . ?
Cu1 O3 1.944(8) . ?
Cu1 N1 2.019(8) . ?
Cu1 N4 2.038(8) 1_456 ?
Cu1 O1W 2.471(9) . ?
O1W H1A 0.9135 . ?
O1W H1B 0.9107 . ?
O1 C7 1.238(14) . ?
O2 C18 1.231(11) . ?
O3 C25 1.247(14) . ?
O4 C25 1.240(17) . ?
O5 C27 1.45(2) . ?
O5 C32 1.50(2) . ?
O6 C33 1.264(13) . ?
O7 C33 1.230(11) . ?
O8 C35 1.380(18) . ?
O8 C40 1.435(17) . ?
N1 C1 1.306(14) . ?
N1 C5 1.315(15) . ?
N2 C7 1.315(15) . ?
N2 C6 1.470(15) . ?
N2 H2 0.8600 . ?
N3 C18 1.331(12) . ?
N3 C19 1.429(12) . ?
N3 H3 0.8600 . ?
N4 C23 1.306(12) . ?
N4 C22 1.324(14) . ?
N4 Cu1 2.038(8) 1_654 ?
C1 C2 1.410(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.341(16) . ?
C2 H2A 0.9300 . ?
C3 C4 1.323(18) . ?
C3 C6 1.506(15) . ?
C4 C5 1.389(16) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.496(16) . ?
C8 C17 1.376(11) . ?
C8 C9 1.434(15) . ?
C9 C14 1.399(13) . ?
C9 C10 1.420(14) . ?
C10 C11 1.364(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.406(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.448(12) . ?
C15 C16 1.363(14) . ?
C15 C18 1.507(13) . ?
C16 C17 1.387(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C20 1.506(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C24 1.314(14) . ?
C20 C21 1.350(13) . ?
C21 C22 1.380(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.414(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.474(18) . ?
C26 C27 1.30(2) . ?
C26 C31 1.366(18) . ?
C27 C28 1.44(2) . ?
C28 C29 1.33(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.28(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.45(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9200 . ?
C32 H32B 0.9200 . ?
C32 H32C 0.9200 . ?
C33 C34 1.465(15) . ?
C34 C39 1.374(17) . ?
C34 C35 1.388(18) . ?
C35 C36 1.34(2) . ?
C36 C37 1.38(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.32(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.39(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9248 . ?
C40 H40B 0.9229 . ?
C40 H40C 0.9191 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O4 0.86 2.15 2.877(15) 142 1_655
N3 H3 O7 0.86 2.08 2.825(12) 144 1_554
O1W H1A O4 0.91 1.87 2.746(14) 159 .
O1W H1B O2 0.91 1.95 2.848(11) 166 2_646
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
C5 N1 C1 C2 -2(2) . . . . ?
Cu1 N1 C1 C2 174.0(10) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1 C2 C3 C6 178.1(13) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C6 C3 C4 C5 -177.3(16) . . . . ?
C1 N1 C5 C4 3(2) . . . . ?
Cu1 N1 C5 C4 -173.1(14) . . . . ?
C3 C4 C5 N1 -2(3) . . . . ?
C7 N2 C6 C3 -82.8(16) . . . . ?
C4 C3 C6 N2 -71.1(19) . . . . ?
C2 C3 C6 N2 111.9(15) . . . . ?
C6 N2 C7 O1 7(2) . . . . ?
C6 N2 C7 C8 -171.6(11) . . . . ?
O1 C7 C8 C17 -140.4(14) . . . . ?
N2 C7 C8 C17 38.3(18) . . . . ?
O1 C7 C8 C9 38(2) . . . . ?
N2 C7 C8 C9 -143.3(12) . . . . ?
C17 C8 C9 C14 5.3(18) . . . . ?
C7 C8 C9 C14 -173.1(11) . . . . ?
C17 C8 C9 C10 -173.7(12) . . . . ?
C7 C8 C9 C10 7.9(18) . . . . ?
C14 C9 C10 C11 0.8(18) . . . . ?
C8 C9 C10 C11 179.8(12) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 C14 1.2(19) . . . . ?
C10 C9 C14 C13 -0.3(16) . . . . ?
C8 C9 C14 C13 -179.3(11) . . . . ?
C10 C9 C14 C15 178.7(10) . . . . ?
C8 C9 C14 C15 -0.3(15) . . . . ?
C12 C13 C14 C9 -0.7(17) . . . . ?
C12 C13 C14 C15 -179.6(11) . . . . ?
C9 C14 C15 C16 -4.3(15) . . . . ?
C13 C14 C15 C16 174.7(11) . . . . ?
C9 C14 C15 C18 179.7(9) . . . . ?
C13 C14 C15 C18 -1.4(15) . . . . ?
C14 C15 C16 C17 3.9(18) . . . . ?
C18 C15 C16 C17 -179.8(11) . . . . ?
C9 C8 C17 C16 -6(2) . . . . ?
C7 C8 C17 C16 172.6(13) . . . . ?
C15 C16 C17 C8 1(2) . . . . ?
C19 N3 C18 O2 -7.1(14) . . . . ?
C19 N3 C18 C15 174.9(8) . . . . ?
C16 C15 C18 O2 -44.9(14) . . . . ?
C14 C15 C18 O2 131.3(10) . . . . ?
C16 C15 C18 N3 133.2(10) . . . . ?
C14 C15 C18 N3 -50.6(13) . . . . ?
C18 N3 C19 C20 88.6(11) . . . . ?
N3 C19 C20 C24 -3.1(16) . . . . ?
N3 C19 C20 C21 174.5(10) . . . . ?
C24 C20 C21 C22 -2(2) . . . . ?
C19 C20 C21 C22 -179.5(12) . . . . ?
C23 N4 C22 C21 1(2) . . . . ?
Cu1 N4 C22 C21 178.6(11) 1_654 . . . ?
C20 C21 C22 N4 1(2) . . . . ?
C22 N4 C23 C24 -1.5(19) . . . . ?
Cu1 N4 C23 C24 -179.2(10) 1_654 . . . ?
C21 C20 C24 C23 1(2) . . . . ?
C19 C20 C24 C23 178.9(11) . . . . ?
N4 C23 C24 C20 0(2) . . . . ?
Cu1 O3 C25 O4 1.2(18) . . . . ?
Cu1 O3 C25 C26 -174.7(8) . . . . ?
O4 C25 C26 C27 80(2) . . . . ?
O3 C25 C26 C27 -104.4(19) . . . . ?
O4 C25 C26 C31 -93.4(17) . . . . ?
O3 C25 C26 C31 82.6(17) . . . . ?
C31 C26 C27 C28 -6(3) . . . . ?
C25 C26 C27 C28 -179(2) . . . . ?
C31 C26 C27 O5 162.6(17) . . . . ?
C25 C26 C27 O5 -11(3) . . . . ?
C32 O5 C27 C26 -161(2) . . . . ?
C32 O5 C27 C28 8(4) . . . . ?
C26 C27 C28 C29 -1(4) . . . . ?
O5 C27 C28 C29 -168(3) . . . . ?
C27 C28 C29 C30 4(5) . . . . ?
C28 C29 C30 C31 -1(5) . . . . ?
C27 C26 C31 C30 8(3) . . . . ?
C25 C26 C31 C30 -178.8(14) . . . . ?
C29 C30 C31 C26 -5(3) . . . . ?
Cu1 O6 C33 O7 7.9(14) . . . . ?
Cu1 O6 C33 C34 -172.4(8) . . . . ?
O7 C33 C34 C39 93.7(15) . . . . ?
O6 C33 C34 C39 -86.0(14) . . . . ?
O7 C33 C34 C35 -86.7(16) . . . . ?
O6 C33 C34 C35 93.5(14) . . . . ?
C40 O8 C35 C36 -6(2) . . . . ?
C40 O8 C35 C34 -177.8(14) . . . . ?
C39 C34 C35 C36 4(2) . . . . ?
C33 C34 C35 C36 -175.8(15) . . . . ?
C39 C34 C35 O8 175.7(13) . . . . ?
C33 C34 C35 O8 -3.8(19) . . . . ?
O8 C35 C36 C37 -176.7(18) . . . . ?
C34 C35 C36 C37 -6(3) . . . . ?
C35 C36 C37 C38 2(4) . . . . ?
C36 C37 C38 C39 4(4) . . . . ?
C35 C34 C39 C38 2(2) . . . . ?
C33 C34 C39 C38 -178.3(14) . . . . ?
C37 C38 C39 C34 -6(3) . . . . ?
