#------------------------------------------------------------------------------
#$Date: 2021-04-13 07:12:11 +0300 (Tue, 13 Apr 2021) $
#$Revision: 264071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/26/7242645.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_7242645
loop_
_publ_author_name
'Appavoo, Divambal'
'Spencer, Lara C.'
'Guzei, Ilia A.'
'Gómez-García, Carlos J.'
'van Wyk, Juanita L.'
'Darkwa, James'
_publ_section_title
;
 Ring opening polymerization of d,l-lactide and ε-caprolactone catalysed
 by (pyrazol-1-yl)copper(ii) carboxylate complexes
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              13475
_journal_page_last               13485
_journal_paper_doi               10.1039/D1RA00339A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C64 H64 Cu2 N8 O12, 7.074(H2 O)'
_chemical_formula_sum            'C64 H78.15 Cu2 N8 O19.07'
_chemical_formula_weight         1391.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-12-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-17 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.485(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7157(3)
_cell_length_b                   21.1150(6)
_cell_length_c                   17.2695(5)
_cell_measurement_reflns_used    8793
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.3689
_cell_measurement_theta_min      2.8809
_cell_volume                     3471.85(18)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60° ω and 0.6° φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57515
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.575
_diffrn_reflns_theta_min         2.881
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_correction_T_min  0.9281
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         10630
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0457
_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)+(0.0602P)²+2.9809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8216
_reflns_number_total             10630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00339a2.cif
_cod_data_source_block           darkwa136
_cod_database_code               7242645
_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   0.947
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7A = O7-H7B = O8-H8B = O8-H8A = O9-H9A = O9-H9B = O10-H10A = O10-H10B
 0.9584 with sigma of 0.002
 H10A-O9 = O9-H10B
 3.355 with sigma of 0.003
 H7A-H7B = H8B-H8A = H9A-H9B = H10A-H10B
 1.515 with sigma of 0.005
 O3-H3 = O6-H6
 0.84 with sigma of 0.01
3. Others
 Sof(O10)=Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(O7)=Sof(H7A)=Sof(H7B)=FVAR(2)
 Sof(O8)=Sof(H8A)=Sof(H8B)=FVAR(3)
 Sof(O9)=Sof(H9A)=Sof(H9B)=FVAR(4)
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(5)
 Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(5)
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B)
4.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6A), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C30(H30)
4.d Disordered Me refined as rotating group:
 C32(H32A,H32B,H32C,H32D,H32E,H32F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39739(2) 0.03581(2) 0.95731(2) 0.01592(7) Uani 1 1 d . . . . .
O1 O 0.33344(16) 0.05122(8) 1.05667(9) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.51011(16) -0.00416(8) 1.12714(9) 0.0283(4) Uani 1 1 d . . . . .
O3 O 0.1244(2) 0.02008(10) 1.37820(11) 0.0397(4) Uani 1 1 d D . . . .
H3 H 0.179(3) 0.0114(18) 1.4222(12) 0.059 Uiso 1 1 d D U . . .
O4 O 0.53606(15) 0.10393(7) 0.98103(9) 0.0252(3) Uani 1 1 d . . . . .
O5 O 0.70556(16) 0.04440(8) 1.05243(12) 0.0324(4) Uani 1 1 d . . . . .
O6 O 0.99309(16) 0.31182(8) 1.11009(9) 0.0255(3) Uani 1 1 d D . . . .
H6 H 1.0739(16) 0.3002(14) 1.1340(16) 0.038 Uiso 1 1 d D U . . .
N1 N 0.23995(16) 0.08928(8) 0.87411(10) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.26058(17) 0.11136(9) 0.80266(10) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.78222(17) 0.21821(9) 0.76721(10) 0.0232(4) Uani 1 1 d . . . . .
N4 N 0.74732(18) 0.22273(9) 0.68696(11) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.3958(2) 0.02602(9) 1.11947(12) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.3307(2) 0.02954(10) 1.19010(12) 0.0214(4) Uani 1 1 d . . . . .
C3 C 0.1971(2) 0.05496(12) 1.18463(13) 0.0272(5) Uani 1 1 d . . . . .
H3A H 0.151799 0.074709 1.136897 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1292(2) 0.05189(13) 1.24781(14) 0.0318(5) Uani 1 1 d . . . . .
H4 H 0.037291 0.068801 1.243111 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1960(2) 0.02395(12) 1.31812(13) 0.0287(5) Uani 1 1 d . . . . .
C6 C 0.3320(3) 0.00044(13) 1.32567(13) 0.0322(5) Uani 1 1 d . . . . .
H6A H 0.378849 -0.017505 1.374243 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3983(2) 0.00341(12) 1.26181(13) 0.0294(5) Uani 1 1 d . . . . .
H7 H 0.491057 -0.012567 1.266918 0.035 Uiso 1 1 calc R U . . .
C8 C 0.65497(19) 0.09655(10) 1.02455(11) 0.0190(4) Uani 1 1 d . . . . .
C9 C 0.74404(19) 0.15361(10) 1.04599(11) 0.0185(4) Uani 1 1 d . . . . .
C10 C 0.8777(2) 0.14689(10) 1.09309(13) 0.0227(4) Uani 1 1 d . . . . .
H10 H 0.911223 0.105858 1.109814 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9618(2) 0.19887(11) 1.11568(13) 0.0235(4) Uani 1 1 d . . . . .
H11 H 1.052234 0.193729 1.148214 0.028 Uiso 1 1 calc R U . . .
C12 C 0.9136(2) 0.25900(10) 1.09055(11) 0.0202(4) Uani 1 1 d . . . . .
C13 C 0.7798(2) 0.26636(10) 1.04298(11) 0.0197(4) Uani 1 1 d . . . . .
H13 H 0.746747 0.307299 1.025556 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6963(2) 0.21382(10) 1.02153(11) 0.0189(4) Uani 1 1 d . . . . .
H14 H 0.605266 0.218879 0.989715 0.023 Uiso 1 1 calc R U . . .
C15 C 0.0347(2) 0.05983(12) 0.93084(14) 0.0280(5) Uani 1 1 d . . . . .
H15A H -0.067541 0.058180 0.913139 0.042 Uiso 1 1 calc R U . . .
H15B H 0.070178 0.017395 0.946884 0.042 Uiso 1 1 calc R U . . .
H15C H 0.058428 0.088838 0.975820 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1000(2) 0.08270(10) 0.86512(12) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.0336(2) 0.10060(11) 0.78903(13) 0.0248(4) Uani 1 1 d . . . . .
H17 H -0.064498 0.100088 0.767888 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1381(2) 0.11914(11) 0.75071(12) 0.0247(4) Uani 1 1 d . . . . .
C19 C 0.1314(3) 0.14417(14) 0.66940(14) 0.0348(5) Uani 1 1 d . . . . .
H19A H 0.033231 0.146078 0.641531 0.052 Uiso 1 1 calc R U . . .
H19B H 0.172306 0.186744 0.672472 0.052 Uiso 1 1 calc R U . . .
H19C H 0.184274 0.116158 0.640715 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3995(2) 0.13289(10) 0.79467(12) 0.0219(4) Uani 1 1 d . . . . .
H20A H 0.408781 0.127613 0.738975 0.026 Uiso 1 1 calc R U . . .
H20B H 0.471065 0.105653 0.827611 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4295(2) 0.20129(10) 0.81857(12) 0.0205(4) Uani 1 1 d . . . . .
C22 C 0.3253(2) 0.23986(11) 0.83809(14) 0.0274(5) Uani 1 1 d . . . . .
H22 H 0.234502 0.222724 0.836955 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3511(2) 0.30254(12) 0.85907(15) 0.0306(5) Uani 1 1 d . . . . .
H23 H 0.278719 0.327868 0.872802 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4827(2) 0.32850(12) 0.86007(14) 0.0288(5) Uani 1 1 d . . . . .
H24 H 0.501134 0.371607 0.874183 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5869(2) 0.29059(11) 0.84016(13) 0.0250(4) Uani 1 1 d . . . . .
H25 H 0.676487 0.308441 0.839755 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5634(2) 0.22713(10) 0.82079(12) 0.0210(4) Uani 1 1 d . . . . .
C27 C 0.6845(2) 0.18552(11) 0.80726(13) 0.0238(4) Uani 1 1 d . . . . .
H27A H 0.736313 0.169866 0.858927 0.029 Uiso 1 1 calc R U . . .
H27B H 0.645808 0.148286 0.775383 0.029 Uiso 1 1 calc R U . . .
C28 C 0.9622(2) 0.25462(16) 0.88311(15) 0.0396(6) Uani 1 1 d . . . . .
H28A H 1.045067 0.282117 0.891676 0.059 Uiso 1 1 calc R U . . .
H28B H 0.893346 0.271342 0.912320 0.059 Uiso 1 1 calc R U . . .
H28C H 0.989872 0.211788 0.901841 0.059 Uiso 1 1 calc R U . . .
C29 C 0.8986(2) 0.25251(12) 0.79717(14) 0.0281(5) Uani 1 1 d . . . . .
C30 C 0.9405(2) 0.28018(13) 0.73340(15) 0.0322(5) Uani 1 1 d . . . . .
H30 H 1.019155 0.307185 0.734663 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8442(2) 0.26051(12) 0.66649(14) 0.0287(5) Uani 1 1 d . . . . .
C32 C 0.8375(3) 0.27604(15) 0.58112(16) 0.0416(6) Uani 1 1 d . . . . .
H32A H 0.810270 0.238166 0.548920 0.050 Uiso 0.36(3) 1 calc R U P . .
H32B H 0.929960 0.290536 0.573857 0.050 Uiso 0.36(3) 1 calc R U P . .
H32C H 0.768100 0.309574 0.564789 0.050 Uiso 0.36(3) 1 calc R U P . .
H32D H 0.861950 0.320684 0.576124 0.050 Uiso 0.64(3) 1 calc R U P . .
H32E H 0.742260 0.268315 0.551187 0.050 Uiso 0.64(3) 1 calc R U P . .
H32F H 0.904120 0.249277 0.560255 0.050 Uiso 0.64(3) 1 calc R U P . .
O7 O 0.4852(2) 0.09006(10) 1.49805(12) 0.0359(6) Uani 0.916(7) 1 d D . P . .
H7A H 0.494(3) 0.1233(10) 1.5365(14) 0.054 Uiso 0.916(7) 1 d D U P . .
H7B H 0.423(3) 0.0601(11) 1.5152(17) 0.054 Uiso 0.916(7) 1 d D U P . .
O8 O 0.70303(19) 0.00974(10) 1.48744(11) 0.0303(6) Uani 0.893(7) 1 d D . P . .
H8A H 0.637(3) 0.0440(10) 1.4818(16) 0.045 Uiso 0.893(7) 1 d D U P . .
H8B H 0.738(3) 0.0102(14) 1.4394(10) 0.045 Uiso 0.893(7) 1 d D U P . .
O9 O 0.8221(2) 0.01382(11) 1.36051(12) 0.0390(7) Uani 0.904(7) 1 d D . P . .
H9A H 0.784(3) 0.0319(16) 1.3099(10) 0.059 Uiso 0.904(7) 1 d D U P . .
H9B H 0.9215(6) 0.0126(18) 1.3635(19) 0.059 Uiso 0.904(7) 1 d D U P . .
O10 O 0.7095(2) 0.08318(12) 1.22856(12) 0.0385(8) Uani 0.824(7) 1 d D . P . .
H10A H 0.668(3) 0.0634(3) 1.1796(5) 0.058 Uiso 0.824(7) 1 d D U P . .
H10B H 0.7560(17) 0.1197(8) 1.2129(10) 0.058 Uiso 0.824(7) 1 d D 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 0.0033 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
O1 Cu1 Cu1 86.75(4) . 3_657 ?
O1 Cu1 O2 165.95(6) . 3_657 ?
O1 Cu1 N1 100.75(6) . . ?
O2 Cu1 Cu1 79.53(4) 3_657 3_657 ?
O2 Cu1 N1 92.92(6) 3_657 . ?
O4 Cu1 Cu1 83.94(5) . 3_657 ?
O4 Cu1 O1 91.13(7) . . ?
O4 Cu1 O2 90.44(7) . 3_657 ?
O4 Cu1 N1 96.90(6) . . ?
O5 Cu1 Cu1 82.60(5) 3_657 3_657 ?
O5 Cu1 O1 88.47(8) 3_657 . ?
O5 Cu1 O2 86.77(8) 3_657 3_657 ?
O5 Cu1 O4 166.54(6) 3_657 . ?
O5 Cu1 N1 96.39(7) 3_657 . ?
N1 Cu1 Cu1 172.42(5) . 3_657 ?
C1 O1 Cu1 120.27(13) . . ?
C1 O2 Cu1 127.76(13) . 3_657 ?
C5 O3 H3 112(3) . . ?
C8 O4 Cu1 123.13(14) . . ?
C8 O5 Cu1 124.67(13) . 3_657 ?
C12 O6 H6 108(2) . . ?
N2 N1 Cu1 123.88(12) . . ?
C16 N1 Cu1 125.46(13) . . ?
C16 N1 N2 104.90(15) . . ?
N1 N2 C20 119.73(16) . . ?
C18 N2 N1 111.85(16) . . ?
C18 N2 C20 127.57(17) . . ?
N4 N3 C27 117.56(17) . . ?
C29 N3 N4 111.74(18) . . ?
C29 N3 C27 130.21(19) . . ?
C31 N4 N3 105.40(18) . . ?
O1 C1 O2 124.66(18) . . ?
O1 C1 C2 118.67(17) . . ?
O2 C1 C2 116.64(18) . . ?
C3 C2 C1 120.55(18) . . ?
C3 C2 C7 118.76(19) . . ?
C7 C2 C1 120.53(18) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
O3 C5 C4 118.0(2) . . ?
O3 C5 C6 121.8(2) . . ?
C4 C5 C6 120.2(2) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 H6A 120.3 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.6 . . ?
O4 C8 O5 125.36(19) . . ?
O4 C8 C9 117.96(18) . . ?
O5 C8 C9 116.68(17) . . ?
C10 C9 C8 119.40(18) . . ?
C14 C9 C8 121.55(17) . . ?
C14 C9 C10 119.04(18) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.63(18) . . ?
C12 C11 H11 120.2 . . ?
O6 C12 C11 122.07(18) . . ?
O6 C12 C13 117.97(19) . . ?
C11 C12 C13 119.96(19) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.67(19) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.72(18) . . ?
C13 C14 H14 119.6 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N1 C16 C15 121.38(18) . . ?
N1 C16 C17 110.36(18) . . ?
C17 C16 C15 128.26(18) . . ?
C16 C17 H17 126.8 . . ?
C18 C17 C16 106.43(18) . . ?
C18 C17 H17 126.8 . . ?
N2 C18 C17 106.46(18) . . ?
N2 C18 C19 122.5(2) . . ?
C17 C18 C19 131.0(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 108.8 . . ?
N2 C20 H20B 108.8 . . ?
N2 C20 C21 113.79(17) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C22 C21 C20 120.95(18) . . ?
C22 C21 C26 118.7(2) . . ?
C26 C21 C20 120.32(18) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C27 120.76(19) . . ?
C25 C26 C21 119.23(19) . . ?
C25 C26 C27 119.90(18) . . ?
N3 C27 C26 113.35(18) . . ?
N3 C27 H27A 108.9 . . ?
N3 C27 H27B 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
N3 C29 C28 123.0(2) . . ?
N3 C29 C30 106.2(2) . . ?
C30 C29 C28 130.8(2) . . ?
C29 C30 H30 126.9 . . ?
C29 C30 C31 106.2(2) . . ?
C31 C30 H30 126.9 . . ?
N4 C31 C30 110.5(2) . . ?
N4 C31 C32 119.8(2) . . ?
C30 C31 C32 129.7(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32A C32 H32D 141.1 . . ?
H32A C32 H32E 56.3 . . ?
H32A C32 H32F 56.3 . . ?
H32B C32 H32C 109.5 . . ?
H32B C32 H32D 56.3 . . ?
H32B C32 H32E 141.1 . . ?
H32B C32 H32F 56.3 . . ?
H32C C32 H32D 56.3 . . ?
H32C C32 H32E 56.3 . . ?
H32C C32 H32F 141.1 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
H7A O7 H7B 104.2(5) . . ?
H8A O8 H8B 104.6(5) . . ?
H9A O9 H9B 104.9(5) . . ?
H10A O10 H10B 104.1(5) . . ?
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 Cu1 2.6955(5) 3_657 ?
Cu1 O1 1.9649(15) . ?
Cu1 O2 1.9757(15) 3_657 ?
Cu1 O4 1.9576(15) . ?
Cu1 O5 1.9570(16) 3_657 ?
Cu1 N1 2.1917(16) . ?
O1 C1 1.251(2) . ?
O2 C1 1.265(2) . ?
O3 H3 0.856(10) . ?
O3 C5 1.362(3) . ?
O4 C8 1.256(2) . ?
O5 C8 1.262(3) . ?
O6 H6 0.847(10) . ?
O6 C12 1.360(3) . ?
N1 N2 1.371(2) . ?
N1 C16 1.345(2) . ?
N2 C18 1.350(3) . ?
N2 C20 1.457(2) . ?
N3 N4 1.363(2) . ?
N3 C27 1.455(3) . ?
N3 C29 1.355(3) . ?
N4 C31 1.334(3) . ?
C1 C2 1.483(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.395(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C6 1.392(3) . ?
C6 H6A 0.9500 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.487(3) . ?
C9 C10 1.396(3) . ?
C9 C14 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 C13 1.401(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.487(3) . ?
C16 C17 1.396(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(3) . ?
C18 C19 1.489(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.514(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.404(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(3) . ?
C26 C27 1.523(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.490(3) . ?
C29 C30 1.378(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(3) . ?
C31 C32 1.499(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
O7 H7A 0.958(2) . ?
O7 H7B 0.958(2) . ?
O8 H8A 0.958(2) . ?
O8 H8B 0.958(2) . ?
O9 H9A 0.958(2) . ?
O9 H9B 0.958(2) . ?
O10 H10A 0.959(2) . ?
O10 H10B 0.959(2) . ?
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
_geom_hbond_publ_flag
O3 H3 O8 0.856(10) 1.799(11) 2.654(3) 177(4) 3_658 yes
O6 H6 N4 0.847(10) 1.816(10) 2.663(2) 178(3) 4_666 yes
O7 H7A O6 0.958(2) 1.870(5) 2.825(3) 174(3) 4_566 yes
O7 H7B O8 0.958(2) 1.915(10) 2.834(3) 160(2) 3_658 yes
O8 H8A O7 0.958(2) 1.836(11) 2.747(3) 158(2) . yes
O8 H8B O9 0.958(2) 1.723(5) 2.676(3) 173(3) . yes
O9 H9A O10 0.958(2) 1.807(10) 2.746(3) 166(3) . yes
O9 H9B O3 0.958(2) 1.943(6) 2.895(3) 172(4) 1_655 yes
O10 H10A O2 0.959(2) 2.154(15) 2.978(3) 143(2) . yes
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
Cu1 O1 C1 O2 8.5(3) . . . . ?
Cu1 O1 C1 C2 -169.58(14) . . . . ?
Cu1 O2 C1 O1 -13.8(3) 3_657 . . . ?
Cu1 O2 C1 C2 164.34(15) 3_657 . . . ?
Cu1 O4 C8 O5 6.8(3) . . . . ?
Cu1 O4 C8 C9 -172.67(13) . . . . ?
Cu1 O5 C8 O4 -6.4(3) 3_657 . . . ?
Cu1 O5 C8 C9 173.10(14) 3_657 . . . ?
Cu1 N1 N2 C18 155.03(15) . . . . ?
Cu1 N1 N2 C20 -34.7(2) . . . . ?
Cu1 N1 C16 C15 26.6(3) . . . . ?
Cu1 N1 C16 C17 -153.99(15) . . . . ?
O1 C1 C2 C3 6.1(3) . . . . ?
O1 C1 C2 C7 -178.4(2) . . . . ?
O2 C1 C2 C3 -172.2(2) . . . . ?
O2 C1 C2 C7 3.3(3) . . . . ?
O3 C5 C6 C7 177.6(2) . . . . ?
O4 C8 C9 C10 -178.85(19) . . . . ?
O4 C8 C9 C14 2.4(3) . . . . ?
O5 C8 C9 C10 1.6(3) . . . . ?
O5 C8 C9 C14 -177.07(19) . . . . ?
O6 C12 C13 C14 179.64(18) . . . . ?
N1 N2 C18 C17 -0.9(3) . . . . ?
N1 N2 C18 C19 178.4(2) . . . . ?
N1 N2 C20 C21 -85.2(2) . . . . ?
N1 C16 C17 C18 -0.4(3) . . . . ?
N2 N1 C16 C15 -179.6(2) . . . . ?
N2 N1 C16 C17 -0.2(2) . . . . ?
N2 C20 C21 C22 -6.2(3) . . . . ?
N2 C20 C21 C26 174.32(17) . . . . ?
N3 N4 C31 C30 -0.1(3) . . . . ?
N3 N4 C31 C32 -179.9(2) . . . . ?
N3 C29 C30 C31 0.1(3) . . . . ?
N4 N3 C27 C26 -82.2(2) . . . . ?
N4 N3 C29 C28 -178.3(2) . . . . ?
N4 N3 C29 C30 -0.1(3) . . . . ?
C1 C2 C3 C4 172.6(2) . . . . ?
C1 C2 C7 C6 -173.1(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C2 C7 C6 2.5(4) . . . . ?
C3 C4 C5 O3 -178.1(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 C7 -1.9(4) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C7 C2 C3 C4 -3.0(4) . . . . ?
C8 C9 C10 C11 -178.43(19) . . . . ?
C8 C9 C14 C13 179.07(18) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C9 C14 C13 0.4(3) . . . . ?
C10 C11 C12 O6 -178.97(19) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
C14 C9 C10 C11 0.3(3) . . . . ?
C15 C16 C17 C18 179.0(2) . . . . ?
C16 N1 N2 C18 0.7(2) . . . . ?
C16 N1 N2 C20 170.89(18) . . . . ?
C16 C17 C18 N2 0.8(3) . . . . ?
C16 C17 C18 C19 -178.5(3) . . . . ?
C18 N2 C20 C21 83.3(3) . . . . ?
C20 N2 C18 C17 -170.2(2) . . . . ?
C20 N2 C18 C19 9.2(4) . . . . ?
C20 C21 C22 C23 -179.2(2) . . . . ?
C20 C21 C26 C25 177.71(19) . . . . ?
C20 C21 C26 C27 -6.1(3) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C21 C26 C27 N3 146.42(19) . . . . ?
C22 C21 C26 C25 -1.8(3) . . . . ?
C22 C21 C26 C27 174.43(19) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C24 C25 C26 C21 2.3(3) . . . . ?
C24 C25 C26 C27 -173.9(2) . . . . ?
C25 C26 C27 N3 -37.4(3) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
C27 N3 N4 C31 172.93(19) . . . . ?
C27 N3 C29 C28 10.1(4) . . . . ?
C27 N3 C29 C30 -171.8(2) . . . . ?
C28 C29 C30 C31 178.1(3) . . . . ?
C29 N3 N4 C31 0.1(2) . . . . ?
C29 N3 C27 C26 89.1(3) . . . . ?
C29 C30 C31 N4 0.0(3) . . . . ?
C29 C30 C31 C32 179.8(3) . . . . ?
