#------------------------------------------------------------------------------
#$Date: 2022-11-16 12:19:45 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106124.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_8106124
loop_
_publ_author_name
'Chen, Liang'
'Wu, Wei-Na'
_publ_section_title
;
 Crystal structure of
 dichlorido-bis(N-phenyl-2-(quinolin-8-yloxy)acetamide-κ2 N,O) -- acetone
 (2/1), C35.5H31N4O4.5Cl2Cu
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              275
_journal_page_last               277
_journal_paper_doi               10.1515/ncrs-2017-0275
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C34 H28 Cl2 Cu N4 O4, 0.5(C3 H6 O)'
_chemical_formula_sum            'C35.5 H31 Cl2 Cu N4 O4.5'
_chemical_formula_weight         720.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 109.8890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8239(3)
_cell_length_b                   16.2169(2)
_cell_length_c                   15.6515(3)
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.65
_cell_volume                     3538.16(11)
_computing_cell_refinement       'SAINT v7.53A (Bruker, 2008)'
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33725
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         1.869
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0579 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8746.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8761
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0499
_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)+(0.0821P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5076
_reflns_number_total             8761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0275_suppl.cif
_cod_data_source_block           z
_cod_original_formula_sum        'C35.50 H31 Cl2 Cu N4 O4.50'
_cod_database_code               8106124
_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   0.888
_shelx_estimated_absorpt_t_min   0.854
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-O5
 1.23 with sigma of 0.02
 C36-C35 = C36-C37
 1.49 with sigma of 0.01
 C29-C34
 1.4 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(O5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H2B)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(H2A)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=FVAR(1)
 Fixed Sof: C35(0.5) H35B(0.5) H35A(0.5) H35C(0.5) C36(0.5) C37(0.5) H37A(0.5)
 H37B(0.5) H37C(0.5) O5(0.5)
5.a :
 C36(C37,O5)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C27(H27A,H27B)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2A), N2(H2B), N4(H4), C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C13A(H13A), C14A(H14A),
 C15A(H15A), C16A(H16A), C17A(H17A), C18(H18), C19(H19), C20(H20), C22(H22),
 C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
5.d Fitted hexagon refined as free rotating group:
 C12(C13,C14,C15,C16,C17), C12A(C13A,C14A,C15A,C16A,C17A)
5.e Idealised Me refined as rotating group:
 C35(H35B,H35A,H35C), C37(H37A,H37B,H37C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.40306(2) 0.48936(2) 0.76574(2) 0.04791(14) Uani 1 1 d . . . . .
Cl1 Cl 0.35000(6) 0.40030(4) 0.85050(5) 0.0583(2) Uani 1 1 d . . . . .
Cl2 Cl 0.34912(7) 0.60267(5) 0.81912(6) 0.0683(2) Uani 1 1 d . . . . .
O1 O 0.56855(15) 0.49165(12) 0.86627(14) 0.0574(5) Uani 1 1 d . . . . .
O2 O 0.70179(18) 0.37310(17) 0.87689(16) 0.0839(8) Uani 1 1 d . . . . .
O3 O 0.25566(15) 0.48294(12) 0.63831(14) 0.0561(5) Uani 1 1 d . . . . .
O4 O 0.02723(19) 0.5655(2) 0.6188(2) 0.1063(10) Uani 1 1 d . . . . .
N1 N 0.47628(18) 0.56683(15) 0.71062(17) 0.0562(6) Uani 1 1 d . . . . .
N2 N 0.7509(2) 0.37025(18) 1.03045(19) 0.0746(8) Uani 1 1 d . . . . .
H2A H 0.7375 0.3927 1.0745 0.090 Uiso 0.36(3) 1 calc R . P A 1
H2B H 0.7353 0.3869 1.0757 0.090 Uiso 0.64(3) 1 calc R . P A 2
N3 N 0.41638(17) 0.39525(14) 0.68547(16) 0.0491(6) Uani 1 1 d . . . . .
N4 N 0.1223(2) 0.47925(17) 0.72320(19) 0.0636(7) Uani 1 1 d . . . . .
H4 H 0.1768 0.4545 0.7388 0.076 Uiso 1 1 calc R . . . .
C1 C 0.4298(3) 0.6030(2) 0.6333(3) 0.0796(11) Uani 1 1 d . . . . .
H1 H 0.3679 0.5854 0.6009 0.096 Uiso 1 1 calc R . . . .
C2 C 0.4692(3) 0.6672(3) 0.5970(3) 0.0901(12) Uani 1 1 d . . . . .
H2 H 0.4337 0.6917 0.5421 0.108 Uiso 1 1 calc R . . . .
C3 C 0.5584(3) 0.6925(2) 0.6426(3) 0.0820(11) Uani 1 1 d . . . . .
H3 H 0.5851 0.7351 0.6194 0.098 Uiso 1 1 calc R . . . .
C4 C 0.6120(2) 0.6552(2) 0.7249(2) 0.0667(9) Uani 1 1 d . . . . .
C5 C 0.7064(3) 0.6788(2) 0.7758(3) 0.0827(11) Uani 1 1 d . . . . .
H5 H 0.7368 0.7203 0.7548 0.099 Uiso 1 1 calc R . . . .
C6 C 0.7526(3) 0.6403(3) 0.8557(3) 0.0876(12) Uani 1 1 d . . . . .
H6 H 0.8148 0.6567 0.8889 0.105 Uiso 1 1 calc R . . . .
C7 C 0.7104(2) 0.5765(2) 0.8907(3) 0.0725(10) Uani 1 1 d . . . . .
H7 H 0.7439 0.5515 0.9459 0.087 Uiso 1 1 calc R . . . .
C8 C 0.6186(2) 0.55238(19) 0.8413(2) 0.0565(7) Uani 1 1 d . . . . .
C9 C 0.5678(2) 0.59097(18) 0.7579(2) 0.0551(7) Uani 1 1 d . . . . .
C10 C 0.6124(2) 0.4506(2) 0.9515(2) 0.0610(8) Uani 1 1 d . . . . .
H10A H 0.5644 0.4185 0.9662 0.073 Uiso 1 1 calc R . . . .
H10B H 0.6380 0.4913 0.9991 0.073 Uiso 1 1 calc R . . . .
C11 C 0.6932(2) 0.3938(2) 0.9476(2) 0.0608(8) Uani 1 1 d . . . . .
C12 C 0.8278(10) 0.3165(9) 1.0579(10) 0.093(10) Uani 0.36(3) 1 d . . P A 1
C13 C 0.8695(12) 0.2867(12) 0.9967(9) 0.061(5) Uani 0.36(3) 1 d G . P A 1
H13 H 0.8451 0.3023 0.9360 0.073 Uiso 0.36(3) 1 calc R . P A 1
C14 C 0.9475(13) 0.2335(11) 1.0264(12) 0.066(5) Uani 0.36(3) 1 d G . P A 1
H14 H 0.9753 0.2135 0.9854 0.080 Uiso 0.36(3) 1 calc R . P A 1
C15 C 0.9838(13) 0.2100(12) 1.1171(13) 0.161(13) Uani 0.36(3) 1 d G . P A 1
H15 H 1.0360 0.1744 1.1369 0.194 Uiso 0.36(3) 1 calc R . P A 1
C16 C 0.942(2) 0.2398(18) 1.1783(9) 0.136(9) Uani 0.36(3) 1 d G . P A 1
H16 H 0.9665 0.2241 1.2390 0.163 Uiso 0.36(3) 1 calc R . P A 1
C17 C 0.8642(19) 0.2930(16) 1.1487(9) 0.107(8) Uani 0.36(3) 1 d G . P A 1
H17 H 0.8363 0.3130 1.1896 0.128 Uiso 0.36(3) 1 calc R . P A 1
C12A C 0.8342(5) 0.3212(4) 1.0515(6) 0.062(4) Uani 0.64(3) 1 d . . P A 2
C13A C 0.8535(7) 0.2665(7) 0.9915(5) 0.059(3) Uani 0.64(3) 1 d G . P A 2
H13A H 0.8102 0.2610 0.9326 0.071 Uiso 0.64(3) 1 calc R . P A 2
C14A C 0.9372(7) 0.2201(7) 1.0194(7) 0.093(5) Uani 0.64(3) 1 d G . P A 2
H14A H 0.9501 0.1835 0.9793 0.112 Uiso 0.64(3) 1 calc R . P A 2
C15A C 1.0018(6) 0.2283(6) 1.1074(7) 0.107(4) Uani 0.64(3) 1 d G . P A 2
H15A H 1.0579 0.1972 1.1260 0.128 Uiso 0.64(3) 1 calc R . P A 2
C16A C 0.9826(7) 0.2830(9) 1.1674(7) 0.111(5) Uani 0.64(3) 1 d G . P A 2
H16A H 1.0258 0.2885 1.2262 0.133 Uiso 0.64(3) 1 calc R . P A 2
C17A C 0.8988(7) 0.3295(8) 1.1394(7) 0.093(3) Uani 0.64(3) 1 d G . P A 2
H17A H 0.8859 0.3661 1.1796 0.112 Uiso 0.64(3) 1 calc R . P A 2
C18 C 0.4966(2) 0.3527(2) 0.7069(2) 0.0618(8) Uani 1 1 d . . . . .
H18 H 0.5482 0.3702 0.7566 0.074 Uiso 1 1 calc R . . . .
C19 C 0.5090(3) 0.2832(2) 0.6600(2) 0.0685(9) Uani 1 1 d . . . . .
H19 H 0.5672 0.2551 0.6784 0.082 Uiso 1 1 calc R . . . .
C20 C 0.4347(3) 0.2572(2) 0.5867(2) 0.0676(9) Uani 1 1 d . . . . .
H20 H 0.4416 0.2107 0.5546 0.081 Uiso 1 1 calc R . . . .
C21 C 0.3474(2) 0.30074(19) 0.5595(2) 0.0583(8) Uani 1 1 d . . . . .
C22 C 0.2677(3) 0.2781(2) 0.4837(2) 0.0757(10) Uani 1 1 d . . . . .
H22 H 0.2714 0.2333 0.4480 0.091 Uiso 1 1 calc R . . . .
C23 C 0.1851(3) 0.3225(3) 0.4635(3) 0.0878(12) Uani 1 1 d . . . . .
H23 H 0.1321 0.3067 0.4142 0.105 Uiso 1 1 calc R . . . .
C24 C 0.1776(2) 0.3904(2) 0.5139(2) 0.0694(9) Uani 1 1 d . . . . .
H24 H 0.1201 0.4192 0.4987 0.083 Uiso 1 1 calc R . . . .
C25 C 0.2533(2) 0.41484(19) 0.5849(2) 0.0533(7) Uani 1 1 d . . . . .
C26 C 0.3407(2) 0.37029(17) 0.61094(18) 0.0481(6) Uani 1 1 d . . . . .
C27 C 0.1788(2) 0.5415(2) 0.6098(2) 0.0646(9) Uani 1 1 d . . . . .
H27A H 0.1499 0.5393 0.5441 0.078 Uiso 1 1 calc R . . . .
H27B H 0.2049 0.5964 0.6260 0.078 Uiso 1 1 calc R . . . .
C28 C 0.1020(2) 0.5272(2) 0.6508(2) 0.0631(8) Uani 1 1 d . . . . .
C29 C 0.0661(2) 0.4635(2) 0.7782(3) 0.0722(9) Uani 1 1 d D . . . .
C30 C 0.0987(3) 0.4098(3) 0.8476(3) 0.0944(13) Uani 1 1 d . . . . .
H30 H 0.1567 0.3830 0.8570 0.113 Uiso 1 1 calc R . . . .
C31 C 0.0481(4) 0.3935(4) 0.9049(3) 0.1155(17) Uani 1 1 d . . . . .
H31 H 0.0716 0.3553 0.9515 0.139 Uiso 1 1 calc R . . . .
C32 C -0.0351(5) 0.4326(4) 0.8938(5) 0.134(2) Uani 1 1 d . . . . .
H32 H -0.0665 0.4249 0.9354 0.161 Uiso 1 1 calc R . . . .
C33 C -0.0725(6) 0.4828(5) 0.8221(7) 0.186(4) Uani 1 1 d . . . . .
H33 H -0.1323 0.5067 0.8125 0.224 Uiso 1 1 calc R . . . .
C34 C -0.0238(3) 0.5001(4) 0.7616(5) 0.163(3) Uani 1 1 d D . . . .
H34 H -0.0502 0.5348 0.7120 0.196 Uiso 1 1 calc R . . . .
C35 C 0.3354(11) 0.5227(8) 0.3873(12) 0.193(6) Uani 0.5 1 d D U P . .
H35B H 0.3362 0.5087 0.3280 0.290 Uiso 0.5 1 calc GR . P . .
H35A H 0.3149 0.4759 0.4134 0.290 Uiso 0.5 1 calc GR . P . .
H35C H 0.3987 0.5387 0.4254 0.290 Uiso 0.5 1 calc GR . P . .
C36 C 0.2694(6) 0.5909(5) 0.3800(6) 0.105(3) Uani 0.5 1 d D U P . .
C37 C 0.2383(8) 0.6584(7) 0.3140(7) 0.140(4) Uani 0.5 1 d DG U P . .
H37A H 0.2633 0.7096 0.3432 0.210 Uiso 0.5 1 calc GR . P . .
H37B H 0.1695 0.6607 0.2910 0.210 Uiso 0.5 1 calc GR . P . .
H37C H 0.2618 0.6489 0.2647 0.210 Uiso 0.5 1 calc GR . P . .
O5 O 0.2586(6) 0.5890(5) 0.4491(6) 0.162(3) Uani 0.5 1 d DG 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'
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'
Cl Cl 0.1484 0.1585 '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
Cl1 Cu1 O1 96.06(5) . .
Cl1 Cu1 O3 93.40(6) . .
Cl2 Cu1 Cl1 93.68(3) . .
Cl2 Cu1 O1 98.85(6) . .
Cl2 Cu1 O3 90.34(5) . .
O3 Cu1 O1 166.34(8) . .
N1 Cu1 Cl1 168.44(8) . .
N1 Cu1 Cl2 87.81(8) . .
N1 Cu1 O1 72.39(9) . .
N1 Cu1 O3 98.06(9) . .
N3 Cu1 Cl1 90.54(7) . .
N3 Cu1 Cl2 162.97(7) . .
N3 Cu1 O1 97.09(8) . .
N3 Cu1 O3 72.94(8) . .
N3 Cu1 N1 91.35(10) . .
C8 O1 Cu1 110.71(17) . .
C8 O1 C10 118.8(2) . .
C10 O1 Cu1 129.47(19) . .
C25 O3 Cu1 111.45(16) . .
C25 O3 C27 119.2(2) . .
C27 O3 Cu1 129.1(2) . .
C1 N1 Cu1 118.7(2) . .
C1 N1 C9 119.1(3) . .
C9 N1 Cu1 121.6(2) . .
C11 N2 H2A 114.1 . .
C11 N2 H2B 116.4 . .
C11 N2 C12 131.8(7) . .
C11 N2 C12A 127.2(4) . .
C12 N2 H2A 114.1 . .
C12A N2 H2B 116.4 . .
C18 N3 Cu1 120.4(2) . .
C18 N3 C26 117.9(3) . .
C26 N3 Cu1 121.56(18) . .
C28 N4 H4 115.9 . .
C28 N4 C29 128.3(3) . .
C29 N4 H4 115.9 . .
N1 C1 H1 118.5 . .
N1 C1 C2 123.1(4) . .
C2 C1 H1 118.5 . .
C1 C2 H2 120.5 . .
C3 C2 C1 118.9(4) . .
C3 C2 H2 120.5 . .
C2 C3 H3 119.7 . .
C2 C3 C4 120.5(3) . .
C4 C3 H3 119.7 . .
C3 C4 C5 123.2(4) . .
C3 C4 C9 117.7(3) . .
C5 C4 C9 119.2(3) . .
C4 C5 H5 120.3 . .
C6 C5 C4 119.3(4) . .
C6 C5 H5 120.3 . .
C5 C6 H6 118.6 . .
C5 C6 C7 122.9(4) . .
C7 C6 H6 118.6 . .
C6 C7 H7 120.8 . .
C8 C7 C6 118.3(4) . .
C8 C7 H7 120.8 . .
O1 C8 C7 125.1(3) . .
O1 C8 C9 114.3(3) . .
C7 C8 C9 120.6(3) . .
N1 C9 C4 120.8(3) . .
N1 C9 C8 119.6(3) . .
C8 C9 C4 119.6(3) . .
O1 C10 H10A 109.5 . .
O1 C10 H10B 109.5 . .
O1 C10 C11 110.8(3) . .
H10A C10 H10B 108.1 . .
C11 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
O2 C11 N2 125.2(3) . .
O2 C11 C10 122.3(3) . .
N2 C11 C10 112.5(3) . .
N2 C12 C13 121.2(10) . .
N2 C12 C17 118.8(10) . .
C13 C12 C17 120.0 . .
C12 C13 H13 120.0 . .
C12 C13 C14 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 H14 120.0 . .
C13 C14 C15 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 H16 120.0 . .
C15 C16 C17 120.0 . .
C17 C16 H16 120.0 . .
C12 C17 H17 120.0 . .
C16 C17 C12 120.0 . .
C16 C17 H17 120.0 . .
C13A C12A N2 124.5(6) . .
C13A C12A C17A 120.0 . .
C17A C12A N2 115.5(6) . .
C12A C13A H13A 120.0 . .
C12A C13A C14A 120.0 . .
C14A C13A H13A 120.0 . .
C13A C14A H14A 120.0 . .
C15A C14A C13A 120.0 . .
C15A C14A H14A 120.0 . .
C14A C15A H15A 120.0 . .
C14A C15A C16A 120.0 . .
C16A C15A H15A 120.0 . .
C15A C16A H16A 120.0 . .
C17A C16A C15A 120.0 . .
C17A C16A H16A 120.0 . .
C12A C17A H17A 120.0 . .
C16A C17A C12A 120.0 . .
C16A C17A H17A 120.0 . .
N3 C18 H18 117.9 . .
N3 C18 C19 124.1(3) . .
C19 C18 H18 117.9 . .
C18 C19 H19 120.6 . .
C20 C19 C18 118.8(3) . .
C20 C19 H19 120.6 . .
C19 C20 H20 120.1 . .
C19 C20 C21 119.8(3) . .
C21 C20 H20 120.1 . .
C20 C21 C22 123.1(3) . .
C20 C21 C26 117.7(3) . .
C22 C21 C26 119.2(3) . .
C21 C22 H22 120.4 . .
C23 C22 C21 119.2(3) . .
C23 C22 H22 120.4 . .
C22 C23 H23 119.0 . .
C22 C23 C24 122.0(3) . .
C24 C23 H23 119.0 . .
C23 C24 H24 119.9 . .
C25 C24 C23 120.1(3) . .
C25 C24 H24 119.9 . .
O3 C25 C26 113.7(2) . .
C24 C25 O3 125.5(3) . .
C24 C25 C26 120.8(3) . .
N3 C26 C21 121.6(3) . .
N3 C26 C25 119.7(3) . .
C21 C26 C25 118.6(3) . .
O3 C27 H27A 108.8 . .
O3 C27 H27B 108.8 . .
O3 C27 C28 113.8(3) . .
H27A C27 H27B 107.7 . .
C28 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
O4 C28 N4 124.3(3) . .
O4 C28 C27 117.4(3) . .
N4 C28 C27 118.1(3) . .
C30 C29 N4 119.0(3) . .
C30 C29 C34 118.8(4) . .
C34 C29 N4 122.2(4) . .
C29 C30 H30 119.2 . .
C29 C30 C31 121.6(4) . .
C31 C30 H30 119.2 . .
C30 C31 H31 119.8 . .
C32 C31 C30 120.3(5) . .
C32 C31 H31 119.8 . .
C31 C32 H32 120.2 . .
C33 C32 C31 119.6(5) . .
C33 C32 H32 120.2 . .
C32 C33 H33 119.2 . .
C32 C33 C34 121.6(6) . .
C34 C33 H33 119.2 . .
C29 C34 C33 117.8(5) . .
C29 C34 H34 121.1 . .
C33 C34 H34 121.1 . .
H35B C35 H35A 109.5 . .
H35B C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
C36 C35 H35B 109.5 . .
C36 C35 H35A 109.5 . .
C36 C35 H35C 109.5 . .
C35 C36 C37 131.6(9) . .
O5 C36 C35 102.3(9) . .
O5 C36 C37 124.9 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl1 2.2748(8) .
Cu1 Cl2 2.2735(9) .
Cu1 O1 2.423(2) .
Cu1 O3 2.408(2) .
Cu1 N1 2.034(2) .
Cu1 N3 2.029(2) .
O1 C8 1.368(4) .
O1 C10 1.434(3) .
O2 C11 1.204(4) .
O3 C25 1.378(4) .
O3 C27 1.433(3) .
O4 C28 1.219(4) .
N1 C1 1.310(4) .
N1 C9 1.363(4) .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
N2 C11 1.343(4) .
N2 C12 1.383(11) .
N2 C12A 1.411(7) .
N3 C18 1.315(4) .
N3 C26 1.376(3) .
N4 H4 0.8600 .
N4 C28 1.322(4) .
N4 C29 1.411(4) .
C1 H1 0.9300 .
C1 C2 1.404(5) .
C2 H2 0.9300 .
C2 C3 1.335(5) .
C3 H3 0.9300 .
C3 C4 1.400(5) .
C4 C5 1.407(5) .
C4 C9 1.418(5) .
C5 H5 0.9300 .
C5 C6 1.356(6) .
C6 H6 0.9300 .
C6 C7 1.413(5) .
C7 H7 0.9300 .
C7 C8 1.373(4) .
C8 C9 1.413(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.529(4) .
C12 C13 1.3900 .
C12 C17 1.3900 .
C13 H13 0.9300 .
C13 C14 1.3900 .
C14 H14 0.9300 .
C14 C15 1.3900 .
C15 H15 0.9300 .
C15 C16 1.3900 .
C16 H16 0.9300 .
C16 C17 1.3900 .
C17 H17 0.9300 .
C12A C13A 1.3900 .
C12A C17A 1.3900 .
C13A H13A 0.9300 .
C13A C14A 1.3900 .
C14A H14A 0.9300 .
C14A C15A 1.3900 .
C15A H15A 0.9300 .
C15A C16A 1.3900 .
C16A H16A 0.9300 .
C16A C17A 1.3900 .
C17A H17A 0.9300 .
C18 H18 0.9300 .
C18 C19 1.392(4) .
C19 H19 0.9300 .
C19 C20 1.359(5) .
C20 H20 0.9300 .
C20 C21 1.408(5) .
C21 C22 1.409(4) .
C21 C26 1.409(4) .
C22 H22 0.9300 .
C22 C23 1.362(5) .
C23 H23 0.9300 .
C23 C24 1.381(5) .
C24 H24 0.9300 .
C24 C25 1.342(4) .
C25 C26 1.417(4) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.503(5) .
C29 C30 1.347(5) .
C29 C34 1.3992(10) .
C30 H30 0.9300 .
C30 C31 1.376(6) .
C31 H31 0.9300 .
C31 C32 1.344(7) .
C32 H32 0.9300 .
C32 C33 1.344(9) .
C33 H33 0.9300 .
C33 C34 1.402(8) .
C34 H34 0.9300 .
C35 H35B 0.9600 .
C35 H35A 0.9600 .
C35 H35C 0.9600 .
C35 C36 1.454(9) .
C36 C37 1.467(7) .
C36 O5 1.147(5) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
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
Cu1 O1 C8 C7 171.4(3) . . . .
Cu1 O1 C8 C9 -8.3(3) . . . .
Cu1 O1 C10 C11 121.1(2) . . . .
Cu1 O3 C25 C24 173.7(3) . . . .
Cu1 O3 C25 C26 -6.6(3) . . . .
Cu1 O3 C27 C28 -90.3(3) . . . .
Cu1 N1 C1 C2 169.4(3) . . . .
Cu1 N1 C9 C4 -169.4(2) . . . .
Cu1 N1 C9 C8 9.7(4) . . . .
Cu1 N3 C18 C19 174.5(3) . . . .
Cu1 N3 C26 C21 -174.7(2) . . . .
Cu1 N3 C26 C25 4.9(3) . . . .
O1 C8 C9 N1 0.6(4) . . . .
O1 C8 C9 C4 179.7(3) . . . .
O1 C10 C11 O2 -16.0(5) . . . .
O1 C10 C11 N2 164.6(3) . . . .
O3 C25 C26 N3 2.1(4) . . . .
O3 C25 C26 C21 -178.3(2) . . . .
O3 C27 C28 O4 -168.2(3) . . . .
O3 C27 C28 N4 16.9(5) . . . .
N1 C1 C2 C3 0.6(7) . . . .
N2 C12 C13 C14 179.2(13) . . . .
N2 C12 C17 C16 -179.2(13) . . . .
N2 C12A C13A C14A -179.0(7) . . . .
N2 C12A C17A C16A 179.1(6) . . . .
N3 C18 C19 C20 0.6(5) . . . .
N4 C29 C30 C31 178.3(4) . . . .
N4 C29 C34 C33 -177.7(6) . . . .
C1 N1 C9 C4 1.0(5) . . . .
C1 N1 C9 C8 -179.9(3) . . . .
C1 C2 C3 C4 0.4(7) . . . .
C2 C3 C4 C5 179.6(4) . . . .
C2 C3 C4 C9 -0.6(6) . . . .
C3 C4 C5 C6 178.9(4) . . . .
C3 C4 C9 N1 -0.1(5) . . . .
C3 C4 C9 C8 -179.1(3) . . . .
C4 C5 C6 C7 0.4(6) . . . .
C5 C4 C9 N1 179.7(3) . . . .
C5 C4 C9 C8 0.6(5) . . . .
C5 C6 C7 C8 0.2(6) . . . .
C6 C7 C8 O1 179.9(3) . . . .
C6 C7 C8 C9 -0.4(5) . . . .
C7 C8 C9 N1 -179.0(3) . . . .
C7 C8 C9 C4 0.0(5) . . . .
C8 O1 C10 C11 -71.6(3) . . . .
C9 N1 C1 C2 -1.3(6) . . . .
C9 C4 C5 C6 -0.8(5) . . . .
C10 O1 C8 C7 1.9(4) . . . .
C10 O1 C8 C9 -177.7(3) . . . .
C11 N2 C12 C13 12(2) . . . .
C11 N2 C12 C17 -169.0(14) . . . .
C11 N2 C12A C13A -23.0(10) . . . .
C11 N2 C12A C17A 157.9(7) . . . .
C12 N2 C11 O2 -3.6(11) . . . .
C12 N2 C11 C10 175.8(10) . . . .
C12 C13 C14 C15 0.0 . . . .
C13 C12 C17 C16 0.0 . . . .
C13 C14 C15 C16 0.0 . . . .
C14 C15 C16 C17 0.0 . . . .
C15 C16 C17 C12 0.0 . . . .
C17 C12 C13 C14 0.0 . . . .
C12A N2 C11 O2 3.6(7) . . . .
C12A N2 C11 C10 -177.0(5) . . . .
C12A C13A C14A C15A 0.0 . . . .
C13A C12A C17A C16A 0.0 . . . .
C13A C14A C15A C16A 0.0 . . . .
C14A C15A C16A C17A 0.0 . . . .
C15A C16A C17A C12A 0.0 . . . .
C17A C12A C13A C14A 0.0 . . . .
C18 N3 C26 C21 1.0(4) . . . .
C18 N3 C26 C25 -179.4(3) . . . .
C18 C19 C20 C21 0.3(5) . . . .
C19 C20 C21 C22 179.3(3) . . . .
C19 C20 C21 C26 -0.5(5) . . . .
C20 C21 C22 C23 178.4(3) . . . .
C20 C21 C26 N3 -0.1(4) . . . .
C20 C21 C26 C25 -179.8(3) . . . .
C21 C22 C23 C24 1.4(6) . . . .
C22 C21 C26 N3 -179.9(3) . . . .
C22 C21 C26 C25 0.4(4) . . . .
C22 C23 C24 C25 0.5(6) . . . .
C23 C24 C25 O3 177.7(3) . . . .
C23 C24 C25 C26 -2.0(5) . . . .
C24 C25 C26 N3 -178.2(3) . . . .
C24 C25 C26 C21 1.4(4) . . . .
C25 O3 C27 C28 95.2(3) . . . .
C26 N3 C18 C19 -1.2(5) . . . .
C26 C21 C22 C23 -1.8(5) . . . .
C27 O3 C25 C24 -10.9(4) . . . .
C27 O3 C25 C26 168.8(3) . . . .
C28 N4 C29 C30 177.6(4) . . . .
C28 N4 C29 C34 -0.6(7) . . . .
C29 N4 C28 O4 -1.4(6) . . . .
C29 N4 C28 C27 173.2(3) . . . .
C29 C30 C31 C32 -1.3(9) . . . .
C30 C29 C34 C33 4.1(10) . . . .
C30 C31 C32 C33 5.2(10) . . . .
C31 C32 C33 C34 -4.4(13) . . . .
C32 C33 C34 C29 -0.2(13) . . . .
C34 C29 C30 C31 -3.4(8) . . . .
